REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1cy7_1_A DATA FIRST_RESID 2 DATA SEQUENCE GKALVIVESP AKAKTINKYL GSDYVVKSSV GHIRDLPTXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX DERGALVNRM GVDPWHNWEA HYEVLPGKEK VVSELKQLAE DATA SEQUENCE KADHIYLATD LDREGEAIAW HLREVIGGDD ARYSRVVFNE ITKNAIRQAF DATA SEQUENCE NKPGELNIDR VNAQQARRFM DRVVGYMVSP LLWKKIARGL SAGRVQSVAV DATA SEQUENCE RLVVEREREI KAFVPEEFWE VDASTTTPSG EALALQVTHQ NDKPFRPVNK DATA SEQUENCE EQTQAAVSLL EKARYSVLER EDKPTTSKPG APFITSTLQQ AASTRLGFGV DATA SEQUENCE KKTMMMAQRL YEAGYITYMR TDSTNLSQDA VNMVRGYISD NFGKKYLPES DATA SEQUENCE PNQYXXXENS QEAHEAIRPS DVNVMAESLK DMEADAQKLY QLIWRQFVAC DATA SEQUENCE QMTPAKYDST TLTVGAGDFR LKARGRILRF DGWTKVMPAL XXXXXXXILP DATA SEQUENCE AVNKGDALTL VELTPAQHFT KPPARFSEAS LVKELEKRGI GRPSTYASII DATA SEQUENCE STIQDRGYVR VENRRFYAEK MGEIVTDRLE ENFRELMNYD FTAQMENSLD DATA SEQUENCE QVANHEAEWK AVLDHFFSDF TQQLDKAEKD PEEGGMRPNQ MVLTS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 2 G C 0.000 174.874 174.900 -0.043 0.000 0.946 2 G CA 0.000 45.083 45.100 -0.028 0.000 0.502 3 K N 0.495 120.877 120.400 -0.030 0.000 2.352 3 K HA 0.902 5.221 4.320 -0.002 0.000 0.240 3 K C -0.643 175.959 176.600 0.004 0.000 1.017 3 K CA -0.328 55.936 56.287 -0.039 0.000 0.851 3 K CB 2.121 34.608 32.500 -0.021 0.000 1.261 3 K HN 0.449 nan 8.250 nan 0.000 0.451 4 A N 0.865 123.696 122.820 0.018 0.000 2.380 4 A HA 0.700 5.019 4.320 -0.002 0.000 0.315 4 A C -1.432 176.288 177.584 0.225 0.000 1.101 4 A CA -0.654 51.490 52.037 0.177 0.000 0.771 4 A CB 1.062 20.233 19.000 0.286 0.000 1.287 4 A HN 0.481 nan 8.150 nan 0.000 0.436 5 L N 2.222 123.606 121.223 0.268 0.000 2.313 5 L HA 0.739 5.078 4.340 -0.002 0.000 0.283 5 L C -1.065 176.002 176.870 0.328 0.000 1.013 5 L CA -0.313 54.659 54.840 0.220 0.000 0.816 5 L CB 1.648 43.776 42.059 0.115 0.000 1.236 5 L HN 0.422 nan 8.230 nan 0.000 0.419 6 V N 6.298 126.379 119.914 0.279 0.000 2.555 6 V HA 0.560 4.679 4.120 -0.002 0.000 0.302 6 V C -0.097 176.119 176.094 0.203 0.000 1.038 6 V CA -0.477 62.009 62.300 0.310 0.000 0.887 6 V CB 1.820 33.796 31.823 0.255 0.000 0.991 6 V HN 0.649 nan 8.190 nan 0.000 0.434 7 I N 4.780 125.472 120.570 0.203 0.000 2.465 7 I HA 0.688 4.856 4.170 -0.002 0.000 0.291 7 I C -0.394 175.802 176.117 0.132 0.000 1.014 7 I CA -0.829 60.554 61.300 0.138 0.000 1.093 7 I CB 2.062 40.131 38.000 0.115 0.000 1.267 7 I HN 0.531 nan 8.210 nan 0.000 0.431 8 V N 2.352 122.327 119.914 0.102 0.000 3.126 8 V HA 0.551 4.669 4.120 -0.002 0.000 0.314 8 V C 0.596 176.725 176.094 0.059 0.000 1.138 8 V CA -0.590 61.770 62.300 0.100 0.000 1.034 8 V CB 1.903 33.792 31.823 0.111 0.000 1.075 8 V HN 0.825 nan 8.190 nan 0.000 0.442 9 E N 0.902 121.132 120.200 0.050 0.000 2.474 9 E HA 0.141 4.490 4.350 -0.002 0.000 0.194 9 E C 0.630 177.252 176.600 0.036 0.000 1.041 9 E CA 0.914 57.326 56.400 0.020 0.000 0.874 9 E CB 0.373 30.060 29.700 -0.021 0.000 0.914 9 E HN 0.958 nan 8.360 nan 0.000 0.498 10 S N -0.454 115.274 115.700 0.047 0.000 2.564 10 S HA 0.445 4.914 4.470 -0.002 0.000 0.274 10 S C -2.586 172.029 174.600 0.024 0.000 1.124 10 S CA -1.378 56.846 58.200 0.040 0.000 0.869 10 S CB 2.552 65.784 63.200 0.052 0.000 1.105 10 S HN -0.336 nan 8.310 nan 0.000 0.472 11 P HA -0.024 nan 4.420 nan 0.000 0.215 11 P C 1.659 178.949 177.300 -0.016 0.000 1.153 11 P CA 2.110 65.210 63.100 0.000 0.000 0.853 11 P CB -0.129 31.572 31.700 0.001 0.000 0.788 12 A N 0.011 122.823 122.820 -0.013 0.000 1.908 12 A HA -0.257 4.062 4.320 -0.002 0.000 0.218 12 A C 2.288 179.836 177.584 -0.059 0.000 1.181 12 A CA 2.061 54.077 52.037 -0.035 0.000 0.627 12 A CB -1.252 17.737 19.000 -0.020 0.000 0.818 12 A HN 0.143 nan 8.150 nan 0.000 0.445 13 K N -0.524 119.855 120.400 -0.035 0.000 2.148 13 K HA 0.014 4.333 4.320 -0.002 0.000 0.204 13 K C 2.094 178.667 176.600 -0.045 0.000 1.050 13 K CA 1.020 57.278 56.287 -0.047 0.000 0.942 13 K CB -0.280 32.230 32.500 0.018 0.000 0.724 13 K HN 0.371 nan 8.250 nan 0.000 0.446 14 A N 1.801 124.605 122.820 -0.026 0.000 1.898 14 A HA -0.158 4.160 4.320 -0.002 0.000 0.216 14 A C 2.070 179.609 177.584 -0.074 0.000 1.181 14 A CA 1.338 53.357 52.037 -0.031 0.000 0.620 14 A CB -0.454 18.539 19.000 -0.012 0.000 0.819 14 A HN 0.168 nan 8.150 nan 0.000 0.442 15 K N -0.171 120.179 120.400 -0.084 0.000 2.002 15 K HA -0.130 4.189 4.320 -0.002 0.000 0.209 15 K C 2.019 178.515 176.600 -0.174 0.000 1.048 15 K CA 2.234 58.452 56.287 -0.115 0.000 0.930 15 K CB -0.935 31.506 32.500 -0.100 0.000 0.714 15 K HN 0.453 nan 8.250 nan 0.000 0.438 16 T N 2.130 116.578 114.554 -0.178 0.000 2.684 16 T HA -0.146 4.202 4.350 -0.002 0.000 0.267 16 T C 1.943 176.488 174.700 -0.257 0.000 1.036 16 T CA 1.508 63.472 62.100 -0.227 0.000 1.148 16 T CB -0.207 68.545 68.868 -0.193 0.000 0.863 16 T HN 0.295 nan 8.240 nan 0.000 0.436 17 I N 1.054 121.520 120.570 -0.172 0.000 2.830 17 I HA -0.118 4.051 4.170 -0.002 0.000 0.263 17 I C 2.274 178.262 176.117 -0.215 0.000 1.230 17 I CA 0.733 61.946 61.300 -0.145 0.000 1.480 17 I CB -0.108 37.818 38.000 -0.123 0.000 1.095 17 I HN 0.143 nan 8.210 nan 0.000 0.455 18 N N 1.510 120.074 118.700 -0.227 0.000 2.188 18 N HA -0.174 4.564 4.740 -0.002 0.000 0.184 18 N C 1.529 176.867 175.510 -0.288 0.000 1.018 18 N CA 1.139 54.062 53.050 -0.213 0.000 0.858 18 N CB -0.008 38.383 38.487 -0.160 0.000 0.989 18 N HN 0.381 nan 8.380 nan 0.000 0.426 19 K N -0.402 119.723 120.400 -0.457 0.000 2.442 19 K HA -0.133 4.186 4.320 -0.002 0.000 0.198 19 K C 0.412 176.621 176.600 -0.651 0.000 1.044 19 K CA 0.877 56.797 56.287 -0.611 0.000 0.948 19 K CB 0.001 31.974 32.500 -0.877 0.000 0.762 19 K HN 0.354 nan 8.250 nan 0.000 0.472 20 Y N -0.270 119.921 120.300 -0.181 0.000 2.500 20 Y HA 0.282 4.831 4.550 -0.002 0.000 0.246 20 Y C 0.170 175.908 175.900 -0.269 0.000 1.146 20 Y CA -0.438 57.541 58.100 -0.202 0.000 1.230 20 Y CB 0.510 38.836 38.460 -0.224 0.000 1.214 20 Y HN -0.173 nan 8.280 nan 0.000 0.526 21 L N 0.315 121.423 121.223 -0.192 0.000 2.305 21 L HA 0.604 4.943 4.340 -0.002 0.000 0.284 21 L C 1.035 177.880 176.870 -0.042 0.000 1.013 21 L CA -0.926 53.747 54.840 -0.279 0.000 0.819 21 L CB 1.347 43.098 42.059 -0.513 0.000 1.227 21 L HN 0.211 nan 8.230 nan 0.000 0.417 22 G N 0.651 109.504 108.800 0.088 0.000 2.680 22 G HA2 -0.081 3.878 3.960 -0.002 0.000 0.274 22 G HA3 -0.081 3.878 3.960 -0.002 0.000 0.274 22 G C 1.012 175.954 174.900 0.070 0.000 1.292 22 G CA 0.216 45.366 45.100 0.083 0.000 1.007 22 G HN 0.652 nan 8.290 nan 0.000 0.578 23 S N -0.918 114.784 115.700 0.003 0.000 2.447 23 S HA -0.117 4.352 4.470 -0.002 0.000 0.233 23 S C 1.802 176.367 174.600 -0.058 0.000 1.006 23 S CA 1.899 60.086 58.200 -0.022 0.000 0.957 23 S CB -0.447 62.734 63.200 -0.031 0.000 0.773 23 S HN 0.557 nan 8.310 nan 0.000 0.507 24 D N -0.531 119.784 120.400 -0.141 0.000 2.310 24 D HA 0.025 4.664 4.640 -0.002 0.000 0.212 24 D C -0.172 175.924 176.300 -0.340 0.000 0.965 24 D CA 0.791 54.619 54.000 -0.286 0.000 0.879 24 D CB -0.103 40.419 40.800 -0.464 0.000 0.921 24 D HN 0.482 nan 8.370 nan 0.000 0.510 25 Y N -0.272 119.984 120.300 -0.073 0.000 2.419 25 Y HA 0.511 5.060 4.550 -0.002 0.000 0.328 25 Y C 0.080 175.947 175.900 -0.054 0.000 1.162 25 Y CA -1.224 56.829 58.100 -0.078 0.000 1.174 25 Y CB 1.582 39.926 38.460 -0.193 0.000 1.228 25 Y HN -0.363 nan 8.280 nan 0.000 0.473 26 V N 3.567 123.576 119.914 0.158 0.000 2.447 26 V HA 0.323 4.442 4.120 -0.002 0.000 0.292 26 V C -0.664 175.482 176.094 0.087 0.000 1.021 26 V CA -0.922 61.429 62.300 0.085 0.000 0.850 26 V CB 1.308 33.169 31.823 0.064 0.000 1.005 26 V HN 0.543 nan 8.190 nan 0.000 0.426 27 V N 4.826 124.767 119.914 0.044 0.000 2.607 27 V HA 0.628 4.747 4.120 -0.002 0.000 0.289 27 V C 0.119 176.236 176.094 0.039 0.000 1.053 27 V CA -0.423 61.901 62.300 0.039 0.000 0.996 27 V CB 1.670 33.489 31.823 -0.007 0.000 0.995 27 V HN 0.688 nan 8.190 nan 0.000 0.476 28 K N 2.601 123.034 120.400 0.055 0.000 2.535 28 K HA 0.437 4.756 4.320 -0.002 0.000 0.251 28 K C -0.714 175.915 176.600 0.049 0.000 0.942 28 K CA -0.306 56.008 56.287 0.045 0.000 0.798 28 K CB 2.272 34.802 32.500 0.049 0.000 1.267 28 K HN 0.830 nan 8.250 nan 0.000 0.434 29 S N 0.855 116.576 115.700 0.036 0.000 2.462 29 S HA 0.203 4.672 4.470 -0.002 0.000 0.294 29 S C 0.991 175.610 174.600 0.032 0.000 1.144 29 S CA -0.042 58.180 58.200 0.036 0.000 1.088 29 S CB 1.299 64.516 63.200 0.029 0.000 1.009 29 S HN 0.528 nan 8.310 nan 0.000 0.484 30 S N 2.482 118.200 115.700 0.030 0.000 2.547 30 S HA -0.016 4.453 4.470 -0.002 0.000 0.235 30 S C 0.731 175.347 174.600 0.026 0.000 0.980 30 S CA 0.282 58.496 58.200 0.024 0.000 0.941 30 S CB -1.069 62.138 63.200 0.012 0.000 0.763 30 S HN 1.593 nan 8.310 nan 0.000 0.532 31 V N 1.164 121.095 119.914 0.029 0.000 6.125 31 V HA 0.040 4.159 4.120 -0.002 0.000 0.281 31 V C 0.955 177.081 176.094 0.052 0.000 0.591 31 V CA 0.628 62.950 62.300 0.037 0.000 0.617 31 V CB -2.609 29.234 31.823 0.032 0.000 0.336 31 V HN 1.515 nan 8.190 nan 0.000 0.650 32 G N 0.642 109.476 108.800 0.057 0.000 2.631 32 G HA2 -0.030 3.929 3.960 -0.002 0.000 0.504 32 G HA3 -0.030 3.929 3.960 -0.002 0.000 0.504 32 G C -0.677 174.275 174.900 0.087 0.000 1.306 32 G CA -0.079 45.090 45.100 0.116 0.000 0.897 32 G HN 1.284 nan 8.290 nan 0.000 0.520 33 H N 0.149 119.226 119.070 0.010 0.000 2.975 33 H HA 0.333 4.888 4.556 -0.002 0.000 0.303 33 H C 1.568 176.878 175.328 -0.031 0.000 1.023 33 H CA -0.018 56.022 56.048 -0.014 0.000 1.473 33 H CB 1.046 30.795 29.762 -0.022 0.000 1.498 33 H HN 0.502 nan 8.280 nan 0.000 0.549 34 I N 2.013 122.604 120.570 0.036 0.000 2.480 34 I HA 0.039 4.208 4.170 -0.002 0.000 0.251 34 I C 0.528 176.630 176.117 -0.025 0.000 1.124 34 I CA 1.215 62.520 61.300 0.008 0.000 1.444 34 I CB -0.087 37.910 38.000 -0.006 0.000 1.098 34 I HN 0.510 nan 8.210 nan 0.000 0.428 35 R N 0.329 120.760 120.500 -0.114 0.000 2.771 35 R HA 0.428 4.767 4.340 -0.002 0.000 0.274 35 R C -1.610 174.484 176.300 -0.343 0.000 0.987 35 R CA -0.447 55.546 56.100 -0.178 0.000 0.908 35 R CB 1.970 32.161 30.300 -0.182 0.000 1.213 35 R HN 0.149 nan 8.270 nan 0.000 0.468 36 D N 1.169 121.508 120.400 -0.101 0.000 2.871 36 D HA 0.171 4.810 4.640 -0.002 0.000 0.330 36 D C -1.357 175.117 176.300 0.291 0.000 1.364 36 D CA -0.590 53.438 54.000 0.046 0.000 0.759 36 D CB 0.740 41.546 40.800 0.011 0.000 1.325 36 D HN 0.361 nan 8.370 nan 0.000 0.452 37 L N 1.009 122.423 121.223 0.317 0.000 2.464 37 L HA 0.414 4.753 4.340 -0.002 0.000 0.264 37 L C -1.659 175.274 176.870 0.104 0.000 1.199 37 L CA -1.412 53.553 54.840 0.208 0.000 0.818 37 L CB 0.116 42.275 42.059 0.167 0.000 1.102 37 L HN 0.402 nan 8.230 nan 0.000 0.473 38 P HA -0.014 nan 4.420 nan 0.000 0.266 38 P C -0.534 176.808 177.300 0.070 0.000 1.186 38 P CA 0.293 63.410 63.100 0.029 0.000 0.767 38 P CB 0.416 32.101 31.700 -0.024 0.000 0.820 63 E N 0.524 119.412 120.200 -2.187 0.000 7.649 63 E HA -0.111 4.238 4.350 -0.002 0.000 0.450 63 E C -0.666 175.460 176.600 -0.790 0.000 0.513 63 E CA -0.129 55.172 56.400 -1.831 0.000 1.039 63 E CB 0.145 29.155 29.700 -1.150 0.000 0.963 63 E HN 0.236 nan 8.360 nan 0.000 0.262 64 R N 1.614 121.816 120.500 -0.497 0.000 3.009 64 R HA 0.296 4.635 4.340 -0.002 0.000 0.278 64 R C 0.729 176.970 176.300 -0.099 0.000 1.515 64 R CA 0.625 56.599 56.100 -0.211 0.000 1.055 64 R CB 0.434 30.665 30.300 -0.115 0.000 1.345 64 R HN 0.653 nan 8.270 nan 0.000 0.421 65 G N 2.085 110.834 108.800 -0.085 0.000 2.550 65 G HA2 -0.374 3.585 3.960 -0.002 0.000 0.222 65 G HA3 -0.374 3.585 3.960 -0.002 0.000 0.222 65 G C 1.200 176.102 174.900 0.002 0.000 1.113 65 G CA 1.153 46.236 45.100 -0.028 0.000 0.748 65 G HN 0.711 nan 8.290 nan 0.000 0.585 66 A N 0.099 122.923 122.820 0.006 0.000 1.902 66 A HA 0.135 4.454 4.320 -0.002 0.000 0.217 66 A C 2.406 180.029 177.584 0.064 0.000 1.181 66 A CA 1.406 53.462 52.037 0.033 0.000 0.623 66 A CB -0.356 18.665 19.000 0.034 0.000 0.818 66 A HN 0.399 nan 8.150 nan 0.000 0.443 67 L N -0.347 120.922 121.223 0.077 0.000 2.044 67 L HA -0.109 4.230 4.340 -0.002 0.000 0.205 67 L C 2.465 179.398 176.870 0.106 0.000 1.075 67 L CA 1.084 56.005 54.840 0.134 0.000 0.747 67 L CB -0.199 41.969 42.059 0.182 0.000 0.903 67 L HN 0.256 nan 8.230 nan 0.000 0.435 68 V N 0.343 120.308 119.914 0.084 0.000 2.392 68 V HA -0.337 3.782 4.120 -0.002 0.000 0.249 68 V C 2.057 178.140 176.094 -0.019 0.000 1.059 68 V CA 2.261 64.581 62.300 0.034 0.000 1.051 68 V CB -0.903 30.944 31.823 0.039 0.000 0.658 68 V HN 0.551 nan 8.190 nan 0.000 0.455 69 N N -0.098 118.599 118.700 -0.004 0.000 2.142 69 N HA -0.143 4.596 4.740 -0.002 0.000 0.186 69 N C 2.046 177.525 175.510 -0.052 0.000 1.023 69 N CA 1.117 54.143 53.050 -0.041 0.000 0.852 69 N CB -0.156 38.319 38.487 -0.020 0.000 0.998 69 N HN 0.482 nan 8.380 nan 0.000 0.424 70 R N 0.661 121.174 120.500 0.023 0.000 2.092 70 R HA 0.014 4.353 4.340 -0.002 0.000 0.231 70 R C 2.229 178.498 176.300 -0.052 0.000 1.119 70 R CA 1.060 57.218 56.100 0.096 0.000 0.970 70 R CB -0.146 30.317 30.300 0.272 0.000 0.864 70 R HN 0.304 nan 8.270 nan 0.000 0.440 71 M N -1.139 118.340 119.600 -0.203 0.000 2.123 71 M HA 0.048 4.527 4.480 -0.002 0.000 0.263 71 M C 1.419 177.517 176.300 -0.335 0.000 1.069 71 M CA 1.589 56.588 55.300 -0.502 0.000 1.133 71 M CB 0.077 32.457 32.600 -0.367 0.000 1.356 71 M HN 0.505 nan 8.290 nan 0.000 0.415 72 G N 0.676 109.342 108.800 -0.224 0.000 2.157 72 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.239 72 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.239 72 G C -0.170 174.579 174.900 -0.252 0.000 0.982 72 G CA 0.098 45.085 45.100 -0.188 0.000 0.650 72 G HN 0.416 nan 8.290 nan 0.000 0.527 73 V N 0.025 119.750 119.914 -0.315 0.000 2.925 73 V HA 0.733 4.852 4.120 -0.002 0.000 0.311 73 V C -1.631 174.272 176.094 -0.319 0.000 1.104 73 V CA -0.587 61.445 62.300 -0.447 0.000 0.954 73 V CB 2.205 33.553 31.823 -0.791 0.000 1.022 73 V HN 0.185 nan 8.190 nan 0.000 0.427 74 D N 5.937 126.148 120.400 -0.315 0.000 2.432 74 D HA 0.465 5.104 4.640 -0.002 0.000 0.265 74 D C -2.090 173.763 176.300 -0.745 0.000 1.160 74 D CA -1.811 51.991 54.000 -0.330 0.000 0.911 74 D CB 2.230 42.953 40.800 -0.129 0.000 1.052 74 D HN 0.283 nan 8.370 nan 0.000 0.508 75 P HA -0.048 nan 4.420 nan 0.000 0.223 75 P C 0.946 177.122 177.300 -1.873 0.000 1.144 75 P CA 0.789 62.382 63.100 -2.511 0.000 0.783 75 P CB 0.141 30.050 31.700 -2.984 0.000 0.771 76 W N -2.257 118.526 121.300 -0.861 0.000 3.107 76 W HA 0.162 4.821 4.660 -0.002 0.000 0.293 76 W C 0.444 176.683 176.519 -0.467 0.000 1.239 76 W CA 0.391 57.382 57.345 -0.589 0.000 1.653 76 W CB -0.434 28.726 29.460 -0.501 0.000 1.068 76 W HN 0.210 nan 8.180 nan 0.000 0.615 77 H N 0.808 119.764 119.070 -0.190 0.000 2.355 77 H HA 0.130 4.685 4.556 -0.002 0.000 0.232 77 H C 0.467 175.682 175.328 -0.188 0.000 1.422 77 H CA -0.297 55.676 56.048 -0.126 0.000 1.261 77 H CB -0.432 29.292 29.762 -0.063 0.000 1.595 77 H HN -0.031 nan 8.280 nan 0.000 0.529 78 N N 1.697 120.302 118.700 -0.157 0.000 2.701 78 N HA -0.246 4.493 4.740 -0.002 0.000 0.250 78 N C -0.858 174.636 175.510 -0.027 0.000 1.046 78 N CA 0.718 53.700 53.050 -0.113 0.000 0.733 78 N CB -0.421 38.079 38.487 0.023 0.000 0.973 78 N HN 0.773 nan 8.380 nan 0.000 0.541 79 W N -1.217 119.982 121.300 -0.167 0.000 4.706 79 W HA -0.210 4.449 4.660 -0.002 0.000 0.366 79 W C 0.517 176.989 176.519 -0.078 0.000 1.382 79 W CA 0.622 57.853 57.345 -0.191 0.000 0.832 79 W CB -2.078 27.260 29.460 -0.204 0.000 2.504 79 W HN 0.313 nan 8.180 nan 0.000 1.403 80 E N 1.261 121.495 120.200 0.057 0.000 2.413 80 E HA 0.446 4.795 4.350 -0.002 0.000 0.263 80 E C 0.623 177.228 176.600 0.009 0.000 1.015 80 E CA 0.626 57.079 56.400 0.090 0.000 0.916 80 E CB 0.631 30.373 29.700 0.069 0.000 0.947 80 E HN 0.224 nan 8.360 nan 0.000 0.440 81 A N 4.132 126.968 122.820 0.026 0.000 2.354 81 A HA 0.364 4.683 4.320 -0.002 0.000 0.321 81 A C -1.255 176.228 177.584 -0.169 0.000 1.125 81 A CA -0.627 51.304 52.037 -0.177 0.000 0.799 81 A CB 1.446 20.276 19.000 -0.283 0.000 1.293 81 A HN 0.767 nan 8.150 nan 0.000 0.452 82 H N 1.245 120.115 119.070 -0.334 0.000 2.675 82 H HA 0.422 4.977 4.556 -0.002 0.000 0.258 82 H C -1.701 173.539 175.328 -0.147 0.000 1.271 82 H CA -0.477 55.472 56.048 -0.165 0.000 1.462 82 H CB -0.218 29.491 29.762 -0.088 0.000 1.467 82 H HN 0.526 nan 8.280 nan 0.000 0.501 83 Y N 1.546 122.023 120.300 0.295 0.000 2.301 83 Y HA 0.333 4.882 4.550 -0.002 0.000 0.325 83 Y C 0.693 176.727 175.900 0.223 0.000 1.203 83 Y CA -0.221 58.032 58.100 0.255 0.000 1.255 83 Y CB 1.124 39.745 38.460 0.268 0.000 1.232 83 Y HN 0.437 nan 8.280 nan 0.000 0.501 84 E N 0.686 121.076 120.200 0.317 0.000 2.292 84 E HA 0.333 4.682 4.350 -0.002 0.000 0.272 84 E C -1.485 175.186 176.600 0.119 0.000 0.881 84 E CA -1.142 55.382 56.400 0.207 0.000 0.754 84 E CB 3.045 32.856 29.700 0.185 0.000 1.201 84 E HN 0.421 nan 8.360 nan 0.000 0.425 85 V N 4.905 124.870 119.914 0.084 0.000 2.557 85 V HA 0.022 4.141 4.120 -0.002 0.000 0.301 85 V C -0.022 176.099 176.094 0.045 0.000 1.026 85 V CA 0.236 62.564 62.300 0.046 0.000 1.137 85 V CB -0.084 31.760 31.823 0.036 0.000 0.917 85 V HN 0.548 nan 8.190 nan 0.000 0.484 86 L N 9.397 130.640 121.223 0.034 0.000 2.483 86 L HA 0.286 4.625 4.340 -0.002 0.000 0.276 86 L C -1.690 175.199 176.870 0.032 0.000 1.213 86 L CA -1.494 53.367 54.840 0.035 0.000 0.843 86 L CB 0.189 42.268 42.059 0.033 0.000 1.107 86 L HN 0.548 nan 8.230 nan 0.000 0.487 87 P HA -0.077 nan 4.420 nan 0.000 0.263 87 P C 0.771 178.086 177.300 0.025 0.000 1.175 87 P CA 0.894 64.010 63.100 0.027 0.000 0.761 87 P CB 0.661 32.376 31.700 0.025 0.000 0.794 88 G N 3.406 112.220 108.800 0.023 0.000 2.220 88 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.269 88 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.269 88 G C 0.865 175.778 174.900 0.022 0.000 0.977 88 G CA 0.466 45.579 45.100 0.021 0.000 0.634 88 G HN 0.607 nan 8.290 nan 0.000 0.539 89 K N 0.051 120.466 120.400 0.024 0.000 2.417 89 K HA 0.205 4.524 4.320 -0.002 0.000 0.196 89 K C 1.700 178.312 176.600 0.021 0.000 1.023 89 K CA 0.588 56.889 56.287 0.024 0.000 1.122 89 K CB 0.338 32.854 32.500 0.027 0.000 0.850 89 K HN 0.317 nan 8.250 nan 0.000 0.521 90 E N 1.891 122.103 120.200 0.021 0.000 2.208 90 E HA -0.111 4.238 4.350 -0.002 0.000 0.193 90 E C 1.396 178.006 176.600 0.017 0.000 0.988 90 E CA 1.265 57.676 56.400 0.019 0.000 0.828 90 E CB 0.235 29.947 29.700 0.020 0.000 0.763 90 E HN -0.017 nan 8.360 nan 0.000 0.478 91 K N -0.125 120.285 120.400 0.016 0.000 2.155 91 K HA -0.005 4.314 4.320 -0.002 0.000 0.203 91 K C 2.093 178.702 176.600 0.015 0.000 1.052 91 K CA 0.963 57.259 56.287 0.015 0.000 0.948 91 K CB -0.508 32.001 32.500 0.014 0.000 0.728 91 K HN 0.124 nan 8.250 nan 0.000 0.448 92 V N 1.327 121.251 119.914 0.017 0.000 2.358 92 V HA -0.182 3.937 4.120 -0.002 0.000 0.246 92 V C 2.533 178.637 176.094 0.017 0.000 1.047 92 V CA 1.193 63.504 62.300 0.018 0.000 1.035 92 V CB -0.552 31.283 31.823 0.020 0.000 0.658 92 V HN -0.069 nan 8.190 nan 0.000 0.452 93 V N 0.182 120.105 119.914 0.015 0.000 2.233 93 V HA -0.276 3.843 4.120 -0.002 0.000 0.247 93 V C 2.592 178.694 176.094 0.014 0.000 1.050 93 V CA 2.523 64.830 62.300 0.013 0.000 1.010 93 V CB -0.940 30.889 31.823 0.010 0.000 0.637 93 V HN 0.565 nan 8.190 nan 0.000 0.444 94 S N -0.931 114.777 115.700 0.013 0.000 2.383 94 S HA -0.273 4.196 4.470 -0.002 0.000 0.229 94 S C 1.976 176.584 174.600 0.014 0.000 1.030 94 S CA 1.736 59.944 58.200 0.013 0.000 1.002 94 S CB -0.358 62.849 63.200 0.012 0.000 0.829 94 S HN 0.672 nan 8.310 nan 0.000 0.467 95 E N 0.606 120.815 120.200 0.015 0.000 2.085 95 E HA -0.128 4.221 4.350 -0.002 0.000 0.194 95 E C 1.898 178.510 176.600 0.020 0.000 0.994 95 E CA 0.963 57.372 56.400 0.016 0.000 0.801 95 E CB -0.098 29.612 29.700 0.017 0.000 0.743 95 E HN 0.454 nan 8.360 nan 0.000 0.453 96 L N 0.047 121.283 121.223 0.022 0.000 2.095 96 L HA -0.110 4.228 4.340 -0.002 0.000 0.204 96 L C 2.486 179.372 176.870 0.026 0.000 1.080 96 L CA 0.683 55.540 54.840 0.029 0.000 0.759 96 L CB -0.324 41.755 42.059 0.034 0.000 0.914 96 L HN -0.020 nan 8.230 nan 0.000 0.439 97 K N 0.898 121.311 120.400 0.021 0.000 1.988 97 K HA -0.275 4.044 4.320 -0.002 0.000 0.221 97 K C 2.179 178.786 176.600 0.012 0.000 1.053 97 K CA 2.261 58.559 56.287 0.017 0.000 0.959 97 K CB -0.434 32.074 32.500 0.013 0.000 0.728 97 K HN 0.440 nan 8.250 nan 0.000 0.447 98 Q N -0.032 119.774 119.800 0.010 0.000 2.234 98 Q HA -0.183 4.156 4.340 -0.002 0.000 0.206 98 Q C 1.984 177.989 176.000 0.007 0.000 0.980 98 Q CA 1.487 57.294 55.803 0.007 0.000 0.869 98 Q CB -0.344 28.398 28.738 0.007 0.000 0.912 98 Q HN 0.250 nan 8.270 nan 0.000 0.436 99 L N 1.054 122.284 121.223 0.012 0.000 2.109 99 L HA 0.063 4.402 4.340 -0.002 0.000 0.207 99 L C 2.372 179.249 176.870 0.012 0.000 1.086 99 L CA 1.813 56.661 54.840 0.015 0.000 0.760 99 L CB -0.737 41.335 42.059 0.022 0.000 0.910 99 L HN 0.294 nan 8.230 nan 0.000 0.437 100 A N -0.297 122.527 122.820 0.007 0.000 2.067 100 A HA -0.194 4.124 4.320 -0.002 0.000 0.219 100 A C 2.112 179.679 177.584 -0.028 0.000 1.158 100 A CA 1.398 53.427 52.037 -0.013 0.000 0.661 100 A CB -0.589 18.403 19.000 -0.014 0.000 0.801 100 A HN 0.719 nan 8.150 nan 0.000 0.452 101 E N -0.081 120.110 120.200 -0.015 0.000 2.158 101 E HA -0.105 4.244 4.350 -0.002 0.000 0.191 101 E C 1.554 178.146 176.600 -0.013 0.000 0.982 101 E CA 1.029 57.419 56.400 -0.017 0.000 0.823 101 E CB -0.307 29.387 29.700 -0.009 0.000 0.766 101 E HN 0.458 nan 8.360 nan 0.000 0.468 102 K N 1.254 121.651 120.400 -0.006 0.000 2.968 102 K HA 0.258 4.577 4.320 -0.002 0.000 0.249 102 K C -0.988 175.612 176.600 0.000 0.000 1.062 102 K CA 0.036 56.321 56.287 -0.003 0.000 1.215 102 K CB 0.069 32.569 32.500 0.001 0.000 1.097 102 K HN 0.254 nan 8.250 nan 0.000 0.462 103 A N 0.121 122.938 122.820 -0.004 0.000 2.572 103 A HA 0.292 4.611 4.320 -0.002 0.000 0.295 103 A C -0.710 176.874 177.584 -0.001 0.000 1.072 103 A CA -0.795 51.246 52.037 0.006 0.000 0.691 103 A CB 1.399 20.411 19.000 0.020 0.000 1.291 103 A HN 0.228 nan 8.150 nan 0.000 0.404 104 D N -0.312 120.102 120.400 0.024 0.000 2.144 104 D HA 0.146 4.784 4.640 -0.002 0.000 0.207 104 D C 0.307 176.646 176.300 0.065 0.000 0.970 104 D CA 1.936 55.956 54.000 0.034 0.000 0.853 104 D CB 0.018 40.842 40.800 0.040 0.000 1.007 104 D HN 0.630 nan 8.370 nan 0.000 0.469 105 H N -1.347 117.697 119.070 -0.043 0.000 2.771 105 H HA 0.611 5.166 4.556 -0.002 0.000 0.367 105 H C -1.088 174.160 175.328 -0.134 0.000 1.172 105 H CA -0.809 55.159 56.048 -0.133 0.000 1.186 105 H CB 1.161 30.850 29.762 -0.122 0.000 1.790 105 H HN -0.202 nan 8.280 nan 0.000 0.556 106 I N 3.310 123.437 120.570 -0.738 0.000 2.466 106 I HA 0.198 4.366 4.170 -0.002 0.000 0.289 106 I C -1.183 174.675 176.117 -0.431 0.000 1.026 106 I CA -0.706 60.336 61.300 -0.431 0.000 1.078 106 I CB 1.355 38.997 38.000 -0.596 0.000 1.249 106 I HN 0.481 nan 8.210 nan 0.000 0.429 107 Y N 6.120 126.462 120.300 0.070 0.000 2.328 107 Y HA 0.471 5.020 4.550 -0.002 0.000 0.337 107 Y C -0.167 175.803 175.900 0.116 0.000 0.966 107 Y CA -0.683 57.495 58.100 0.130 0.000 1.136 107 Y CB 1.360 39.997 38.460 0.295 0.000 1.170 107 Y HN 0.325 nan 8.280 nan 0.000 0.470 108 L N 4.164 125.493 121.223 0.177 0.000 2.282 108 L HA 0.491 4.830 4.340 -0.002 0.000 0.287 108 L C 0.487 177.399 176.870 0.069 0.000 1.075 108 L CA -0.497 54.410 54.840 0.111 0.000 0.839 108 L CB 0.661 42.749 42.059 0.047 0.000 1.219 108 L HN 0.789 nan 8.230 nan 0.000 0.434 109 A N 2.054 124.947 122.820 0.121 0.000 3.159 109 A HA 0.342 4.661 4.320 -0.002 0.000 0.301 109 A C 0.808 178.427 177.584 0.058 0.000 1.271 109 A CA -0.472 51.638 52.037 0.121 0.000 0.998 109 A CB -0.390 18.836 19.000 0.377 0.000 1.101 109 A HN 0.651 nan 8.150 nan 0.000 0.610 110 T N -1.858 112.672 114.554 -0.040 0.000 2.788 110 T HA 0.299 4.648 4.350 -0.002 0.000 0.287 110 T C -0.083 174.505 174.700 -0.186 0.000 1.007 110 T CA -0.574 61.490 62.100 -0.060 0.000 1.005 110 T CB 0.501 69.327 68.868 -0.070 0.000 1.012 110 T HN 0.328 nan 8.240 nan 0.000 0.530 111 D N 0.861 121.173 120.400 -0.146 0.000 2.390 111 D HA 0.065 4.703 4.640 -0.002 0.000 0.236 111 D C 1.527 177.565 176.300 -0.437 0.000 1.189 111 D CA -0.298 53.512 54.000 -0.317 0.000 0.887 111 D CB 0.471 41.166 40.800 -0.174 0.000 1.198 111 D HN 0.615 nan 8.370 nan 0.000 0.444 112 L N -0.691 120.129 121.223 -0.672 0.000 2.549 112 L HA 0.042 4.380 4.340 -0.002 0.000 0.229 112 L C 0.656 177.349 176.870 -0.295 0.000 1.158 112 L CA 0.593 55.142 54.840 -0.484 0.000 0.842 112 L CB -0.928 40.832 42.059 -0.498 0.000 0.952 112 L HN 0.188 nan 8.230 nan 0.000 0.452 113 D N -0.350 119.910 120.400 -0.234 0.000 2.383 113 D HA 0.050 4.689 4.640 -0.002 0.000 0.248 113 D C 1.028 177.277 176.300 -0.085 0.000 1.170 113 D CA -0.432 53.521 54.000 -0.078 0.000 0.977 113 D CB 0.706 41.543 40.800 0.062 0.000 1.120 113 D HN 0.073 nan 8.370 nan 0.000 0.481 114 R N -0.101 120.353 120.500 -0.077 0.000 2.113 114 R HA -0.227 4.112 4.340 -0.002 0.000 0.244 114 R C 2.129 178.373 176.300 -0.094 0.000 1.142 114 R CA 2.094 58.133 56.100 -0.103 0.000 0.953 114 R CB -0.406 29.826 30.300 -0.114 0.000 0.860 114 R HN 0.755 nan 8.270 nan 0.000 0.438 115 E N 0.146 120.313 120.200 -0.055 0.000 2.097 115 E HA -0.183 4.166 4.350 -0.002 0.000 0.196 115 E C 2.039 178.623 176.600 -0.027 0.000 1.000 115 E CA 1.577 57.968 56.400 -0.016 0.000 0.804 115 E CB -0.291 29.428 29.700 0.031 0.000 0.740 115 E HN 0.435 nan 8.360 nan 0.000 0.454 116 G N 0.392 109.163 108.800 -0.049 0.000 2.422 116 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.218 116 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.218 116 G C 1.504 176.351 174.900 -0.090 0.000 1.146 116 G CA 0.876 45.928 45.100 -0.079 0.000 0.769 116 G HN 0.327 nan 8.290 nan 0.000 0.547 117 E N 0.640 120.778 120.200 -0.104 0.000 2.106 117 E HA 0.085 4.434 4.350 -0.002 0.000 0.192 117 E C 2.658 179.204 176.600 -0.089 0.000 0.984 117 E CA 1.224 57.557 56.400 -0.112 0.000 0.806 117 E CB -0.348 29.267 29.700 -0.143 0.000 0.750 117 E HN 0.304 nan 8.360 nan 0.000 0.458 118 A N 0.148 122.914 122.820 -0.090 0.000 1.968 118 A HA -0.044 4.275 4.320 -0.002 0.000 0.217 118 A C 2.189 179.828 177.584 0.091 0.000 1.169 118 A CA 0.925 52.924 52.037 -0.063 0.000 0.638 118 A CB -0.459 18.484 19.000 -0.095 0.000 0.812 118 A HN 0.314 nan 8.150 nan 0.000 0.446 119 I N -0.317 120.296 120.570 0.072 0.000 2.394 119 I HA -0.228 3.941 4.170 -0.002 0.000 0.251 119 I C 2.873 179.011 176.117 0.035 0.000 1.136 119 I CA 0.877 62.224 61.300 0.078 0.000 1.425 119 I CB -0.231 37.727 38.000 -0.070 0.000 1.079 119 I HN 0.361 nan 8.210 nan 0.000 0.425 120 A N 0.202 123.021 122.820 -0.003 0.000 1.930 120 A HA -0.252 4.067 4.320 -0.002 0.000 0.217 120 A C 2.074 179.629 177.584 -0.049 0.000 1.175 120 A CA 1.191 53.210 52.037 -0.031 0.000 0.627 120 A CB -1.002 17.970 19.000 -0.046 0.000 0.815 120 A HN 0.631 nan 8.150 nan 0.000 0.443 121 W N 0.525 121.683 121.300 -0.238 0.000 2.354 121 W HA -0.223 4.435 4.660 -0.002 0.000 0.315 121 W C 2.107 178.440 176.519 -0.309 0.000 1.206 121 W CA 2.195 59.347 57.345 -0.321 0.000 1.290 121 W CB -0.771 28.442 29.460 -0.412 0.000 1.152 121 W HN 0.573 nan 8.180 nan 0.000 0.489 122 H N -0.407 118.532 119.070 -0.218 0.000 2.422 122 H HA -0.186 4.368 4.556 -0.002 0.000 0.298 122 H C 2.273 177.391 175.328 -0.350 0.000 1.098 122 H CA 2.198 57.997 56.048 -0.415 0.000 1.315 122 H CB -0.390 29.251 29.762 -0.202 0.000 1.382 122 H HN 0.172 nan 8.280 nan 0.000 0.523 123 L N -0.092 121.055 121.223 -0.127 0.000 2.056 123 L HA -0.147 4.191 4.340 -0.002 0.000 0.207 123 L C 2.750 179.480 176.870 -0.234 0.000 1.078 123 L CA 0.985 55.753 54.840 -0.120 0.000 0.749 123 L CB -0.275 41.751 42.059 -0.055 0.000 0.901 123 L HN 0.239 nan 8.230 nan 0.000 0.433 124 R N 0.145 120.382 120.500 -0.439 0.000 2.092 124 R HA -0.142 4.197 4.340 -0.002 0.000 0.231 124 R C 2.053 178.026 176.300 -0.545 0.000 1.119 124 R CA 1.160 56.794 56.100 -0.776 0.000 0.970 124 R CB 0.002 29.701 30.300 -1.002 0.000 0.864 124 R HN 0.344 nan 8.270 nan 0.000 0.440 125 E N 0.248 120.101 120.200 -0.578 0.000 2.017 125 E HA -0.131 4.218 4.350 -0.002 0.000 0.193 125 E C 2.152 178.587 176.600 -0.274 0.000 0.997 125 E CA 1.161 57.257 56.400 -0.506 0.000 0.804 125 E CB -0.586 28.646 29.700 -0.781 0.000 0.757 125 E HN 0.100 nan 8.360 nan 0.000 0.448 126 V N 2.073 121.855 119.914 -0.220 0.000 2.219 126 V HA -0.273 3.846 4.120 -0.002 0.000 0.248 126 V C 2.518 178.577 176.094 -0.060 0.000 1.053 126 V CA 1.912 64.147 62.300 -0.108 0.000 1.009 126 V CB -0.562 31.217 31.823 -0.073 0.000 0.636 126 V HN 0.234 nan 8.190 nan 0.000 0.445 127 I N -0.149 120.400 120.570 -0.034 0.000 2.567 127 I HA -0.004 4.165 4.170 -0.002 0.000 0.257 127 I C 1.486 177.635 176.117 0.054 0.000 1.184 127 I CA 0.850 62.172 61.300 0.037 0.000 1.451 127 I CB -1.148 36.925 38.000 0.120 0.000 1.089 127 I HN 0.572 nan 8.210 nan 0.000 0.441 128 G N 0.659 109.467 108.800 0.012 0.000 2.749 128 G HA2 0.080 4.039 3.960 -0.002 0.000 0.242 128 G HA3 0.080 4.039 3.960 -0.002 0.000 0.242 128 G C 0.177 175.159 174.900 0.136 0.000 1.364 128 G CA -0.344 44.771 45.100 0.025 0.000 0.888 128 G HN 1.159 nan 8.290 nan 0.000 0.566 129 G N -1.696 107.163 108.800 0.098 0.000 2.555 129 G HA2 0.370 4.329 3.960 -0.002 0.000 0.686 129 G HA3 0.370 4.329 3.960 -0.002 0.000 0.686 129 G C -0.608 174.370 174.900 0.131 0.000 1.275 129 G CA 0.391 45.554 45.100 0.105 0.000 0.871 129 G HN 1.240 nan 8.290 nan 0.000 0.603 130 D N 0.334 120.780 120.400 0.076 0.000 2.450 130 D HA 0.171 4.810 4.640 -0.002 0.000 0.247 130 D C 1.225 177.607 176.300 0.137 0.000 1.162 130 D CA 0.059 54.104 54.000 0.074 0.000 0.879 130 D CB 0.958 41.779 40.800 0.036 0.000 1.163 130 D HN 0.361 nan 8.370 nan 0.000 0.472 131 D N 2.287 122.766 120.400 0.132 0.000 2.239 131 D HA -0.189 4.450 4.640 -0.002 0.000 0.202 131 D C 1.750 178.148 176.300 0.162 0.000 0.993 131 D CA 1.090 55.187 54.000 0.161 0.000 0.874 131 D CB 0.028 40.872 40.800 0.074 0.000 0.922 131 D HN 0.505 nan 8.370 nan 0.000 0.464 132 A N 0.090 122.967 122.820 0.095 0.000 2.172 132 A HA -0.094 4.225 4.320 -0.002 0.000 0.216 132 A C 1.924 179.548 177.584 0.067 0.000 1.154 132 A CA 0.652 52.737 52.037 0.081 0.000 0.701 132 A CB -0.224 18.811 19.000 0.057 0.000 0.789 132 A HN 0.137 nan 8.150 nan 0.000 0.465 133 R N -1.811 118.648 120.500 -0.070 0.000 2.313 133 R HA 0.109 4.448 4.340 -0.002 0.000 0.199 133 R C -0.746 175.016 176.300 -0.895 0.000 0.958 133 R CA 0.207 56.087 56.100 -0.368 0.000 1.047 133 R CB -0.024 30.002 30.300 -0.457 0.000 0.955 133 R HN 0.582 nan 8.270 nan 0.000 0.481 134 Y N -0.907 119.169 120.300 -0.372 0.000 2.468 134 Y HA 0.374 4.923 4.550 -0.002 0.000 0.342 134 Y C 0.234 175.957 175.900 -0.296 0.000 1.021 134 Y CA -0.675 57.174 58.100 -0.418 0.000 1.079 134 Y CB 2.231 40.564 38.460 -0.212 0.000 1.226 134 Y HN -0.260 nan 8.280 nan 0.000 0.460 135 S N 2.057 117.674 115.700 -0.138 0.000 2.569 135 S HA 0.532 5.001 4.470 -0.002 0.000 0.280 135 S C -1.410 173.185 174.600 -0.008 0.000 1.111 135 S CA -0.960 57.221 58.200 -0.031 0.000 0.887 135 S CB 1.937 65.113 63.200 -0.039 0.000 1.095 135 S HN 0.462 nan 8.310 nan 0.000 0.476 136 R N 2.836 123.332 120.500 -0.008 0.000 2.371 136 R HA 0.446 4.785 4.340 -0.002 0.000 0.312 136 R C -0.892 175.362 176.300 -0.076 0.000 0.980 136 R CA -0.461 55.614 56.100 -0.041 0.000 0.867 136 R CB 0.496 30.761 30.300 -0.058 0.000 1.163 136 R HN 0.642 nan 8.270 nan 0.000 0.492 137 V N 1.906 121.746 119.914 -0.123 0.000 2.567 137 V HA 0.649 4.767 4.120 -0.002 0.000 0.289 137 V C -0.098 175.850 176.094 -0.244 0.000 1.049 137 V CA -0.628 61.549 62.300 -0.206 0.000 0.969 137 V CB 1.789 33.321 31.823 -0.485 0.000 0.995 137 V HN 0.270 nan 8.190 nan 0.000 0.471 138 V N 5.696 125.489 119.914 -0.201 0.000 2.680 138 V HA 0.846 4.965 4.120 -0.002 0.000 0.309 138 V C -0.529 175.473 176.094 -0.153 0.000 1.052 138 V CA -0.341 61.775 62.300 -0.307 0.000 0.908 138 V CB 1.487 33.207 31.823 -0.173 0.000 1.001 138 V HN 1.131 nan 8.190 nan 0.000 0.431 139 F N 1.455 121.378 119.950 -0.046 0.000 2.688 139 F HA 0.536 5.062 4.527 -0.002 0.000 0.308 139 F C -0.386 175.418 175.800 0.006 0.000 1.117 139 F CA -1.433 56.566 58.000 -0.002 0.000 0.976 139 F CB 1.215 40.228 39.000 0.023 0.000 1.291 139 F HN 0.406 nan 8.300 nan 0.000 0.439 140 N N -0.381 118.497 118.700 0.297 0.000 2.275 140 N HA 0.263 5.002 4.740 -0.002 0.000 0.236 140 N C -1.182 174.559 175.510 0.385 0.000 1.154 140 N CA -0.035 53.164 53.050 0.247 0.000 0.866 140 N CB 0.410 38.991 38.487 0.157 0.000 1.093 140 N HN 0.894 nan 8.380 nan 0.000 0.515 141 E N -0.471 119.995 120.200 0.444 0.000 2.431 141 E HA 0.212 4.561 4.350 -0.002 0.000 0.287 141 E C -1.574 175.080 176.600 0.091 0.000 1.032 141 E CA -0.803 55.786 56.400 0.316 0.000 0.839 141 E CB 0.481 30.291 29.700 0.182 0.000 1.218 141 E HN 0.022 nan 8.360 nan 0.000 0.424 142 I N 3.150 123.684 120.570 -0.060 0.000 2.257 142 I HA 0.232 4.400 4.170 -0.002 0.000 0.290 142 I C -0.149 175.823 176.117 -0.242 0.000 1.137 142 I CA -0.085 61.067 61.300 -0.248 0.000 1.255 142 I CB 0.195 38.043 38.000 -0.252 0.000 1.485 142 I HN 0.649 nan 8.210 nan 0.000 0.534 143 T N -0.025 114.269 114.554 -0.434 0.000 2.907 143 T HA 0.336 4.685 4.350 -0.002 0.000 0.290 143 T C 0.833 174.899 174.700 -1.057 0.000 1.066 143 T CA -0.886 60.778 62.100 -0.727 0.000 1.012 143 T CB 2.642 71.316 68.868 -0.323 0.000 1.184 143 T HN 0.425 nan 8.240 nan 0.000 0.522 144 K N 0.852 120.531 120.400 -1.202 0.000 1.987 144 K HA -0.228 4.091 4.320 -0.002 0.000 0.216 144 K C 1.675 178.080 176.600 -0.326 0.000 1.051 144 K CA 2.463 58.333 56.287 -0.696 0.000 0.942 144 K CB -0.532 31.797 32.500 -0.285 0.000 0.722 144 K HN 0.626 nan 8.250 nan 0.000 0.444 145 N N 0.015 118.588 118.700 -0.213 0.000 2.381 145 N HA -0.087 4.652 4.740 -0.002 0.000 0.182 145 N C 1.344 176.803 175.510 -0.085 0.000 1.025 145 N CA 1.092 54.079 53.050 -0.105 0.000 0.888 145 N CB -0.031 38.423 38.487 -0.055 0.000 0.965 145 N HN 0.375 nan 8.380 nan 0.000 0.438 146 A N 0.145 122.885 122.820 -0.134 0.000 1.975 146 A HA 0.062 4.380 4.320 -0.002 0.000 0.215 146 A C 1.854 179.405 177.584 -0.054 0.000 1.170 146 A CA 0.560 52.560 52.037 -0.062 0.000 0.656 146 A CB -0.086 18.880 19.000 -0.056 0.000 0.821 146 A HN 0.086 nan 8.150 nan 0.000 0.449 147 I N -0.321 120.148 120.570 -0.169 0.000 2.353 147 I HA -0.106 4.063 4.170 -0.002 0.000 0.248 147 I C 2.480 178.626 176.117 0.049 0.000 1.119 147 I CA 1.152 62.391 61.300 -0.101 0.000 1.417 147 I CB -1.007 36.861 38.000 -0.221 0.000 1.078 147 I HN 0.406 nan 8.210 nan 0.000 0.421 148 R N 1.056 121.542 120.500 -0.024 0.000 2.073 148 R HA -0.190 4.149 4.340 -0.002 0.000 0.234 148 R C 2.183 178.540 176.300 0.095 0.000 1.134 148 R CA 1.573 57.686 56.100 0.023 0.000 0.952 148 R CB -0.075 30.223 30.300 -0.003 0.000 0.850 148 R HN 0.462 nan 8.270 nan 0.000 0.433 149 Q N -0.491 119.353 119.800 0.073 0.000 2.170 149 Q HA -0.091 4.248 4.340 -0.002 0.000 0.203 149 Q C 2.063 178.130 176.000 0.111 0.000 0.976 149 Q CA 1.353 57.205 55.803 0.082 0.000 0.858 149 Q CB -0.065 28.707 28.738 0.057 0.000 0.907 149 Q HN 0.394 nan 8.270 nan 0.000 0.433 150 A N 0.496 123.407 122.820 0.152 0.000 1.902 150 A HA -0.130 4.189 4.320 -0.002 0.000 0.217 150 A C 1.514 179.128 177.584 0.050 0.000 1.181 150 A CA 1.129 53.246 52.037 0.133 0.000 0.623 150 A CB -0.491 18.664 19.000 0.259 0.000 0.818 150 A HN 0.315 nan 8.150 nan 0.000 0.443 151 F N -0.043 119.923 119.950 0.026 0.000 2.789 151 F HA 0.064 4.590 4.527 -0.002 0.000 0.300 151 F C 2.090 177.934 175.800 0.073 0.000 1.132 151 F CA 0.421 58.431 58.000 0.015 0.000 1.404 151 F CB -0.159 38.725 39.000 -0.192 0.000 1.114 151 F HN 0.307 nan 8.300 nan 0.000 0.584 152 N N 1.148 119.974 118.700 0.211 0.000 2.109 152 N HA -0.115 4.624 4.740 -0.002 0.000 0.188 152 N C 0.308 175.891 175.510 0.121 0.000 1.034 152 N CA 1.208 54.346 53.050 0.147 0.000 0.846 152 N CB 0.119 38.667 38.487 0.102 0.000 1.010 152 N HN 0.008 nan 8.380 nan 0.000 0.425 153 K N 2.321 122.779 120.400 0.095 0.000 2.533 153 K HA 0.370 4.689 4.320 -0.002 0.000 0.207 153 K C -2.321 174.316 176.600 0.061 0.000 1.052 153 K CA -1.584 54.745 56.287 0.069 0.000 1.030 153 K CB 1.535 34.063 32.500 0.047 0.000 1.522 153 K HN 0.365 nan 8.250 nan 0.000 0.543 154 P HA 0.142 nan 4.420 nan 0.000 0.272 154 P C 0.186 177.511 177.300 0.041 0.000 1.223 154 P CA -0.080 63.066 63.100 0.075 0.000 0.784 154 P CB 1.237 33.056 31.700 0.198 0.000 0.923 155 G N 0.870 109.677 108.800 0.012 0.000 2.932 155 G HA2 0.466 4.425 3.960 -0.002 0.000 0.283 155 G HA3 0.466 4.425 3.960 -0.002 0.000 0.283 155 G C -0.806 174.093 174.900 -0.001 0.000 1.336 155 G CA -0.500 44.598 45.100 -0.003 0.000 1.056 155 G HN 0.433 nan 8.290 nan 0.000 0.522 156 E N -0.690 119.502 120.200 -0.013 0.000 2.222 156 E HA 0.342 4.691 4.350 -0.002 0.000 0.267 156 E C -0.687 175.893 176.600 -0.035 0.000 0.963 156 E CA -0.945 55.448 56.400 -0.012 0.000 0.837 156 E CB 2.563 32.256 29.700 -0.012 0.000 1.183 156 E HN 0.247 nan 8.360 nan 0.000 0.403 157 L N 2.315 123.518 121.223 -0.034 0.000 2.453 157 L HA 0.056 4.395 4.340 -0.002 0.000 0.272 157 L C 0.111 176.938 176.870 -0.072 0.000 1.182 157 L CA 0.266 55.073 54.840 -0.054 0.000 0.858 157 L CB 0.122 42.156 42.059 -0.042 0.000 1.120 157 L HN 0.321 nan 8.230 nan 0.000 0.474 158 N N 5.165 123.805 118.700 -0.099 0.000 2.589 158 N HA 0.076 4.814 4.740 -0.002 0.000 0.232 158 N C 0.921 176.328 175.510 -0.170 0.000 1.015 158 N CA -0.106 52.873 53.050 -0.119 0.000 0.931 158 N CB 0.434 38.853 38.487 -0.112 0.000 1.150 158 N HN 0.851 nan 8.380 nan 0.000 0.512 159 I N 2.140 122.604 120.570 -0.176 0.000 2.423 159 I HA -0.249 3.920 4.170 -0.002 0.000 0.254 159 I C 0.641 176.567 176.117 -0.318 0.000 1.151 159 I CA 1.202 62.339 61.300 -0.273 0.000 1.421 159 I CB 0.305 38.179 38.000 -0.210 0.000 1.079 159 I HN 0.463 nan 8.210 nan 0.000 0.431 160 D N 0.764 121.043 120.400 -0.202 0.000 2.097 160 D HA -0.170 4.469 4.640 -0.002 0.000 0.197 160 D C 2.215 178.373 176.300 -0.238 0.000 0.984 160 D CA 1.145 55.041 54.000 -0.173 0.000 0.826 160 D CB -0.211 40.564 40.800 -0.042 0.000 0.973 160 D HN 0.419 nan 8.370 nan 0.000 0.460 161 R N 0.551 120.925 120.500 -0.210 0.000 2.096 161 R HA -0.061 4.277 4.340 -0.002 0.000 0.235 161 R C 2.455 178.572 176.300 -0.305 0.000 1.127 161 R CA 0.539 56.514 56.100 -0.210 0.000 0.968 161 R CB -0.339 29.866 30.300 -0.159 0.000 0.861 161 R HN 0.075 nan 8.270 nan 0.000 0.440 162 V N 1.925 121.602 119.914 -0.396 0.000 2.343 162 V HA -0.235 3.884 4.120 -0.002 0.000 0.247 162 V C 1.702 177.350 176.094 -0.743 0.000 1.051 162 V CA 1.712 63.676 62.300 -0.560 0.000 1.036 162 V CB -0.482 30.894 31.823 -0.744 0.000 0.654 162 V HN 0.343 nan 8.190 nan 0.000 0.451 163 N N 0.450 118.656 118.700 -0.823 0.000 2.244 163 N HA -0.073 4.666 4.740 -0.002 0.000 0.183 163 N C 1.835 176.939 175.510 -0.678 0.000 1.016 163 N CA 1.483 53.850 53.050 -1.137 0.000 0.866 163 N CB -0.359 37.389 38.487 -1.233 0.000 0.980 163 N HN 0.504 nan 8.380 nan 0.000 0.430 164 A N 0.860 123.424 122.820 -0.427 0.000 1.873 164 A HA -0.168 4.150 4.320 -0.002 0.000 0.215 164 A C 2.247 179.658 177.584 -0.287 0.000 1.186 164 A CA 1.444 53.319 52.037 -0.270 0.000 0.616 164 A CB -0.597 18.287 19.000 -0.194 0.000 0.823 164 A HN 0.216 nan 8.150 nan 0.000 0.442 165 Q N -0.578 119.030 119.800 -0.321 0.000 2.084 165 Q HA -0.193 4.145 4.340 -0.002 0.000 0.202 165 Q C 2.082 177.889 176.000 -0.321 0.000 0.978 165 Q CA 2.053 57.694 55.803 -0.271 0.000 0.844 165 Q CB -0.266 28.327 28.738 -0.241 0.000 0.898 165 Q HN 0.592 nan 8.270 nan 0.000 0.426 166 Q N -0.570 118.923 119.800 -0.512 0.000 2.172 166 Q HA 0.067 4.406 4.340 -0.002 0.000 0.200 166 Q C 1.989 177.563 176.000 -0.710 0.000 0.964 166 Q CA 1.260 56.652 55.803 -0.685 0.000 0.855 166 Q CB -0.593 27.554 28.738 -0.985 0.000 0.918 166 Q HN 0.484 nan 8.270 nan 0.000 0.444 167 A N 1.429 123.989 122.820 -0.433 0.000 1.883 167 A HA -0.254 4.064 4.320 -0.002 0.000 0.217 167 A C 2.229 179.659 177.584 -0.257 0.000 1.186 167 A CA 1.913 53.804 52.037 -0.244 0.000 0.624 167 A CB -0.577 18.344 19.000 -0.131 0.000 0.822 167 A HN 0.320 nan 8.150 nan 0.000 0.444 168 R N -0.938 119.424 120.500 -0.230 0.000 2.083 168 R HA -0.200 4.139 4.340 -0.002 0.000 0.237 168 R C 2.358 178.584 176.300 -0.123 0.000 1.137 168 R CA 1.938 57.927 56.100 -0.185 0.000 0.951 168 R CB -0.243 29.967 30.300 -0.150 0.000 0.851 168 R HN 0.364 nan 8.270 nan 0.000 0.434 169 R N -0.138 120.311 120.500 -0.086 0.000 2.096 169 R HA -0.097 4.242 4.340 -0.002 0.000 0.235 169 R C 1.863 178.310 176.300 0.246 0.000 1.127 169 R CA 1.594 57.733 56.100 0.065 0.000 0.968 169 R CB -0.613 29.751 30.300 0.107 0.000 0.861 169 R HN 0.240 nan 8.270 nan 0.000 0.440 170 F N 0.676 120.600 119.950 -0.044 0.000 2.128 170 F HA -0.079 4.447 4.527 -0.002 0.000 0.295 170 F C 2.108 177.845 175.800 -0.105 0.000 1.100 170 F CA 1.337 59.313 58.000 -0.040 0.000 1.260 170 F CB -1.063 37.911 39.000 -0.043 0.000 1.009 170 F HN 0.100 nan 8.300 nan 0.000 0.476 171 M N -1.199 118.344 119.600 -0.095 0.000 2.229 171 M HA -0.098 4.381 4.480 -0.002 0.000 0.264 171 M C 1.312 177.493 176.300 -0.199 0.000 1.063 171 M CA 1.678 56.748 55.300 -0.384 0.000 1.114 171 M CB -0.812 31.048 32.600 -1.234 0.000 1.387 171 M HN -0.136 nan 8.290 nan 0.000 0.420 172 D N 1.062 121.397 120.400 -0.109 0.000 2.117 172 D HA -0.127 4.512 4.640 -0.002 0.000 0.198 172 D C 2.137 178.465 176.300 0.046 0.000 0.982 172 D CA 1.310 55.292 54.000 -0.030 0.000 0.828 172 D CB -0.275 40.524 40.800 -0.000 0.000 0.967 172 D HN 0.290 nan 8.370 nan 0.000 0.464 173 R N 0.829 121.365 120.500 0.060 0.000 2.073 173 R HA -0.073 4.266 4.340 -0.002 0.000 0.234 173 R C 2.035 178.378 176.300 0.072 0.000 1.134 173 R CA 1.026 57.153 56.100 0.043 0.000 0.952 173 R CB -0.852 29.404 30.300 -0.073 0.000 0.850 173 R HN 0.025 nan 8.270 nan 0.000 0.433 174 V N -0.206 119.741 119.914 0.055 0.000 2.255 174 V HA -0.258 3.861 4.120 -0.002 0.000 0.247 174 V C 2.363 178.443 176.094 -0.023 0.000 1.051 174 V CA 1.991 64.328 62.300 0.061 0.000 1.018 174 V CB -0.494 31.425 31.823 0.160 0.000 0.641 174 V HN 0.217 nan 8.190 nan 0.000 0.445 175 V N 0.675 120.523 119.914 -0.110 0.000 2.255 175 V HA -0.244 3.875 4.120 -0.002 0.000 0.247 175 V C 2.626 178.744 176.094 0.039 0.000 1.051 175 V CA 2.432 64.659 62.300 -0.122 0.000 1.018 175 V CB -1.513 30.279 31.823 -0.053 0.000 0.641 175 V HN 0.631 nan 8.190 nan 0.000 0.445 176 G N -1.664 107.196 108.800 0.100 0.000 2.459 176 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.217 176 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.217 176 G C 1.403 176.374 174.900 0.118 0.000 1.183 176 G CA 1.072 46.249 45.100 0.129 0.000 0.776 176 G HN 0.540 nan 8.290 nan 0.000 0.552 177 Y N -0.217 120.092 120.300 0.015 0.000 2.561 177 Y HA 0.311 4.860 4.550 -0.002 0.000 0.291 177 Y C 2.684 178.588 175.900 0.005 0.000 1.141 177 Y CA 0.534 58.643 58.100 0.016 0.000 1.303 177 Y CB 0.176 38.667 38.460 0.052 0.000 1.015 177 Y HN 0.144 nan 8.280 nan 0.000 0.547 178 M N -2.477 117.241 119.600 0.197 0.000 2.491 178 M HA 0.015 4.493 4.480 -0.002 0.000 0.259 178 M C 1.519 177.893 176.300 0.122 0.000 1.163 178 M CA 0.310 55.740 55.300 0.217 0.000 1.109 178 M CB 0.392 33.255 32.600 0.438 0.000 1.353 178 M HN -0.033 nan 8.290 nan 0.000 0.500 179 V N -0.738 119.217 119.914 0.069 0.000 2.426 179 V HA -0.088 4.031 4.120 -0.002 0.000 0.242 179 V C 2.217 178.162 176.094 -0.248 0.000 1.036 179 V CA 1.523 63.765 62.300 -0.097 0.000 1.044 179 V CB -0.291 31.413 31.823 -0.197 0.000 0.688 179 V HN 0.342 nan 8.190 nan 0.000 0.462 180 S N 0.541 116.049 115.700 -0.319 0.000 2.380 180 S HA -0.165 4.304 4.470 -0.002 0.000 0.229 180 S C -0.156 173.703 174.600 -1.236 0.000 1.043 180 S CA 2.303 60.151 58.200 -0.587 0.000 1.038 180 S CB -1.266 61.648 63.200 -0.478 0.000 0.872 180 S HN 0.480 nan 8.310 nan 0.000 0.456 181 P HA -0.030 nan 4.420 nan 0.000 0.218 181 P C 1.555 178.607 177.300 -0.414 0.000 1.149 181 P CA 0.568 63.041 63.100 -1.046 0.000 0.817 181 P CB 0.002 31.396 31.700 -0.511 0.000 0.785 182 L N -0.995 120.068 121.223 -0.267 0.000 2.093 182 L HA -0.098 4.241 4.340 -0.002 0.000 0.208 182 L C 2.055 178.888 176.870 -0.061 0.000 1.085 182 L CA 1.710 56.497 54.840 -0.089 0.000 0.755 182 L CB -1.235 40.816 42.059 -0.013 0.000 0.904 182 L HN -0.112 nan 8.230 nan 0.000 0.435 183 L N -1.943 119.196 121.223 -0.139 0.000 2.141 183 L HA -0.208 4.131 4.340 -0.002 0.000 0.209 183 L C 2.388 179.335 176.870 0.130 0.000 1.094 183 L CA 0.862 55.691 54.840 -0.019 0.000 0.763 183 L CB -0.697 41.346 42.059 -0.026 0.000 0.908 183 L HN 0.439 nan 8.230 nan 0.000 0.437 184 W N 0.731 122.053 121.300 0.038 0.000 2.381 184 W HA -0.171 4.488 4.660 -0.002 0.000 0.301 184 W C 2.644 179.180 176.519 0.028 0.000 1.205 184 W CA 0.985 58.347 57.345 0.028 0.000 1.285 184 W CB -0.831 28.639 29.460 0.018 0.000 1.133 184 W HN 0.153 nan 8.180 nan 0.000 0.521 185 K N 0.946 121.490 120.400 0.240 0.000 2.103 185 K HA -0.102 4.217 4.320 -0.002 0.000 0.204 185 K C 1.743 178.405 176.600 0.103 0.000 1.052 185 K CA 1.525 57.900 56.287 0.147 0.000 0.945 185 K CB -0.337 32.226 32.500 0.105 0.000 0.722 185 K HN -0.253 nan 8.250 nan 0.000 0.443 186 K N -0.124 120.331 120.400 0.091 0.000 2.166 186 K HA 0.171 4.490 4.320 -0.002 0.000 0.201 186 K C 1.966 178.613 176.600 0.079 0.000 1.052 186 K CA 1.099 57.429 56.287 0.071 0.000 0.969 186 K CB 0.228 32.763 32.500 0.059 0.000 0.761 186 K HN 0.270 nan 8.250 nan 0.000 0.459 187 I N -0.636 119.996 120.570 0.104 0.000 3.818 187 I HA 0.163 4.332 4.170 -0.002 0.000 0.242 187 I C 0.262 176.450 176.117 0.118 0.000 1.111 187 I CA -0.138 61.225 61.300 0.106 0.000 1.576 187 I CB 0.543 38.611 38.000 0.113 0.000 1.572 187 I HN -0.127 nan 8.210 nan 0.000 0.450 188 A N 0.332 123.249 122.820 0.162 0.000 2.604 188 A HA 0.704 5.023 4.320 -0.002 0.000 0.295 188 A C -1.117 176.580 177.584 0.189 0.000 1.067 188 A CA -0.537 51.584 52.037 0.141 0.000 0.683 188 A CB 1.326 20.391 19.000 0.109 0.000 1.281 188 A HN 0.076 nan 8.150 nan 0.000 0.407 189 R N -0.059 120.478 120.500 0.062 0.000 2.679 189 R HA 0.502 4.841 4.340 -0.002 0.000 0.269 189 R C 1.516 177.724 176.300 -0.154 0.000 1.076 189 R CA 1.602 57.624 56.100 -0.129 0.000 1.160 189 R CB 0.380 30.557 30.300 -0.205 0.000 1.054 189 R HN 2.197 nan 8.270 nan 0.000 0.507 190 G N 0.768 109.307 108.800 -0.434 0.000 2.245 190 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.264 190 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.264 190 G C 0.126 175.097 174.900 0.118 0.000 0.985 190 G CA 0.314 45.309 45.100 -0.174 0.000 0.625 190 G HN 0.387 nan 8.290 nan 0.000 0.536 191 L N 0.743 122.158 121.223 0.319 0.000 2.476 191 L HA 0.543 4.882 4.340 -0.002 0.000 0.264 191 L C 0.771 177.857 176.870 0.359 0.000 1.224 191 L CA 0.152 55.177 54.840 0.309 0.000 0.821 191 L CB 0.968 43.232 42.059 0.342 0.000 1.101 191 L HN 0.212 nan 8.230 nan 0.000 0.488 192 S N -0.381 115.475 115.700 0.259 0.000 2.599 192 S HA 0.822 5.290 4.470 -0.002 0.000 0.287 192 S C -0.914 173.822 174.600 0.226 0.000 1.105 192 S CA -0.647 57.673 58.200 0.200 0.000 0.899 192 S CB 2.129 65.412 63.200 0.138 0.000 1.100 192 S HN 0.702 nan 8.310 nan 0.000 0.482 193 A N 0.699 123.580 122.820 0.102 0.000 2.393 193 A HA 0.890 5.208 4.320 -0.002 0.000 0.306 193 A C -0.255 177.359 177.584 0.050 0.000 1.050 193 A CA -0.660 51.404 52.037 0.046 0.000 0.724 193 A CB 1.504 20.464 19.000 -0.068 0.000 1.248 193 A HN 1.005 nan 8.150 nan 0.000 0.424 194 G N 0.368 109.195 108.800 0.045 0.000 2.617 194 G HA2 0.475 4.434 3.960 -0.002 0.000 0.306 194 G HA3 0.475 4.434 3.960 -0.002 0.000 0.306 194 G C 0.432 175.344 174.900 0.021 0.000 1.360 194 G CA -0.477 44.650 45.100 0.045 0.000 0.983 194 G HN 0.916 nan 8.290 nan 0.000 0.496 195 R N 1.334 121.843 120.500 0.015 0.000 2.097 195 R HA -0.135 4.204 4.340 -0.002 0.000 0.236 195 R C 1.881 178.194 176.300 0.021 0.000 1.135 195 R CA 2.343 58.450 56.100 0.012 0.000 0.934 195 R CB -0.234 30.050 30.300 -0.027 0.000 0.846 195 R HN 0.388 nan 8.270 nan 0.000 0.431 196 V N 0.251 120.175 119.914 0.016 0.000 2.599 196 V HA -0.090 4.028 4.120 -0.002 0.000 0.245 196 V C 2.138 178.249 176.094 0.029 0.000 1.046 196 V CA 1.212 63.528 62.300 0.026 0.000 1.065 196 V CB -0.251 31.581 31.823 0.016 0.000 0.703 196 V HN 0.323 nan 8.190 nan 0.000 0.464 197 Q N 0.613 120.432 119.800 0.031 0.000 2.112 197 Q HA -0.193 4.146 4.340 -0.002 0.000 0.206 197 Q C 2.440 178.456 176.000 0.027 0.000 0.987 197 Q CA 2.270 58.098 55.803 0.041 0.000 0.858 197 Q CB -0.608 28.175 28.738 0.075 0.000 0.905 197 Q HN 0.525 nan 8.270 nan 0.000 0.420 198 S N -0.485 115.220 115.700 0.009 0.000 2.423 198 S HA -0.078 4.390 4.470 -0.002 0.000 0.231 198 S C 1.895 176.477 174.600 -0.030 0.000 1.014 198 S CA 0.923 59.097 58.200 -0.044 0.000 0.965 198 S CB -0.073 63.088 63.200 -0.066 0.000 0.785 198 S HN 0.164 nan 8.310 nan 0.000 0.495 199 V N 1.576 121.498 119.914 0.013 0.000 2.488 199 V HA -0.061 4.057 4.120 -0.002 0.000 0.246 199 V C 2.580 178.722 176.094 0.079 0.000 1.046 199 V CA 1.424 63.762 62.300 0.063 0.000 1.053 199 V CB -1.090 30.800 31.823 0.113 0.000 0.679 199 V HN 0.506 nan 8.190 nan 0.000 0.458 200 A N 0.125 122.952 122.820 0.012 0.000 1.902 200 A HA -0.155 4.164 4.320 -0.002 0.000 0.217 200 A C 2.380 179.896 177.584 -0.113 0.000 1.181 200 A CA 2.044 54.038 52.037 -0.072 0.000 0.623 200 A CB -0.700 18.247 19.000 -0.088 0.000 0.818 200 A HN 0.326 nan 8.150 nan 0.000 0.443 201 V N 0.210 120.082 119.914 -0.069 0.000 2.407 201 V HA -0.273 3.846 4.120 -0.002 0.000 0.248 201 V C 2.620 178.690 176.094 -0.040 0.000 1.055 201 V CA 2.255 64.515 62.300 -0.067 0.000 1.049 201 V CB -0.889 30.896 31.823 -0.064 0.000 0.662 201 V HN 0.689 nan 8.190 nan 0.000 0.455 202 R N 0.028 120.524 120.500 -0.007 0.000 2.096 202 R HA -0.187 4.152 4.340 -0.002 0.000 0.240 202 R C 2.304 178.670 176.300 0.110 0.000 1.139 202 R CA 1.846 57.972 56.100 0.044 0.000 0.952 202 R CB -0.379 29.947 30.300 0.043 0.000 0.854 202 R HN 0.456 nan 8.270 nan 0.000 0.436 203 L N 0.229 121.516 121.223 0.107 0.000 2.042 203 L HA -0.204 4.135 4.340 -0.002 0.000 0.210 203 L C 2.459 179.415 176.870 0.144 0.000 1.076 203 L CA 1.185 56.071 54.840 0.077 0.000 0.749 203 L CB -0.358 41.580 42.059 -0.201 0.000 0.893 203 L HN 0.119 nan 8.230 nan 0.000 0.432 204 V N -1.167 118.759 119.914 0.020 0.000 2.379 204 V HA -0.206 3.913 4.120 -0.002 0.000 0.245 204 V C 2.382 178.557 176.094 0.135 0.000 1.044 204 V CA 1.276 63.647 62.300 0.119 0.000 1.036 204 V CB -0.147 31.645 31.823 -0.051 0.000 0.664 204 V HN 0.179 nan 8.190 nan 0.000 0.453 205 V N 0.197 120.164 119.914 0.088 0.000 2.343 205 V HA -0.272 3.847 4.120 -0.002 0.000 0.247 205 V C 2.459 178.609 176.094 0.093 0.000 1.051 205 V CA 2.156 64.506 62.300 0.083 0.000 1.036 205 V CB -0.656 31.198 31.823 0.051 0.000 0.654 205 V HN 0.635 nan 8.190 nan 0.000 0.451 206 E N -0.084 120.185 120.200 0.114 0.000 2.077 206 E HA -0.269 4.080 4.350 -0.002 0.000 0.193 206 E C 2.389 179.049 176.600 0.100 0.000 0.989 206 E CA 1.284 57.752 56.400 0.114 0.000 0.800 206 E CB -0.221 29.570 29.700 0.152 0.000 0.746 206 E HN 0.337 nan 8.360 nan 0.000 0.452 207 R N 1.725 122.303 120.500 0.130 0.000 2.092 207 R HA -0.164 4.175 4.340 -0.002 0.000 0.231 207 R C 1.951 178.258 176.300 0.011 0.000 1.119 207 R CA 1.666 57.792 56.100 0.043 0.000 0.970 207 R CB -0.294 30.024 30.300 0.031 0.000 0.864 207 R HN 0.029 nan 8.270 nan 0.000 0.440 208 E N 0.107 120.339 120.200 0.054 0.000 2.110 208 E HA -0.113 4.235 4.350 -0.002 0.000 0.193 208 E C 1.885 178.515 176.600 0.051 0.000 0.988 208 E CA 1.484 57.912 56.400 0.047 0.000 0.804 208 E CB -0.007 29.743 29.700 0.084 0.000 0.745 208 E HN 0.355 nan 8.360 nan 0.000 0.458 209 R N -0.041 120.494 120.500 0.059 0.000 2.073 209 R HA -0.034 4.304 4.340 -0.002 0.000 0.229 209 R C 2.389 178.727 176.300 0.062 0.000 1.120 209 R CA 1.395 57.532 56.100 0.061 0.000 0.967 209 R CB -0.188 30.149 30.300 0.061 0.000 0.862 209 R HN 0.240 nan 8.270 nan 0.000 0.436 210 E N 0.593 120.825 120.200 0.054 0.000 2.097 210 E HA -0.232 4.117 4.350 -0.002 0.000 0.196 210 E C 1.921 178.574 176.600 0.089 0.000 1.000 210 E CA 1.400 57.838 56.400 0.064 0.000 0.804 210 E CB -0.138 29.579 29.700 0.028 0.000 0.740 210 E HN 0.344 nan 8.360 nan 0.000 0.454 211 I N 0.610 121.202 120.570 0.037 0.000 2.315 211 I HA -0.230 3.938 4.170 -0.002 0.000 0.248 211 I C 2.394 178.570 176.117 0.099 0.000 1.117 211 I CA 0.855 62.174 61.300 0.031 0.000 1.404 211 I CB -0.102 37.876 38.000 -0.035 0.000 1.071 211 I HN -0.020 nan 8.210 nan 0.000 0.419 212 K N 1.600 122.051 120.400 0.085 0.000 2.148 212 K HA -0.038 4.281 4.320 -0.002 0.000 0.204 212 K C 1.787 178.444 176.600 0.096 0.000 1.050 212 K CA 1.535 57.874 56.287 0.087 0.000 0.942 212 K CB -0.150 32.394 32.500 0.073 0.000 0.724 212 K HN 0.273 nan 8.250 nan 0.000 0.446 213 A N -0.611 122.272 122.820 0.104 0.000 2.267 213 A HA 0.174 4.492 4.320 -0.002 0.000 0.213 213 A C 0.289 177.936 177.584 0.105 0.000 1.192 213 A CA -0.502 51.586 52.037 0.086 0.000 0.851 213 A CB -0.494 18.546 19.000 0.066 0.000 0.881 213 A HN 0.293 nan 8.150 nan 0.000 0.494 214 F N 0.772 120.728 119.950 0.010 0.000 2.607 214 F HA 0.307 4.832 4.527 -0.002 0.000 0.374 214 F C -0.035 175.774 175.800 0.015 0.000 1.104 214 F CA 0.500 58.506 58.000 0.010 0.000 1.296 214 F CB 0.787 39.790 39.000 0.005 0.000 1.085 214 F HN -0.118 nan 8.300 nan 0.000 0.584 215 V N 7.958 127.417 119.914 -0.758 0.000 2.304 215 V HA 0.267 4.385 4.120 -0.002 0.000 0.278 215 V C -2.133 173.569 176.094 -0.652 0.000 1.018 215 V CA -1.823 60.191 62.300 -0.477 0.000 0.814 215 V CB 1.035 32.687 31.823 -0.284 0.000 1.021 215 V HN 0.653 nan 8.190 nan 0.000 0.440 216 P HA 0.138 nan 4.420 nan 0.000 0.265 216 P C -0.294 177.052 177.300 0.077 0.000 1.193 216 P CA 0.332 63.452 63.100 0.033 0.000 0.765 216 P CB 0.569 32.361 31.700 0.153 0.000 0.823 217 E N 1.330 121.646 120.200 0.194 0.000 2.195 217 E HA 0.240 4.589 4.350 -0.002 0.000 0.271 217 E C -0.513 176.334 176.600 0.412 0.000 0.923 217 E CA -0.843 55.694 56.400 0.229 0.000 0.790 217 E CB 1.835 31.592 29.700 0.094 0.000 1.155 217 E HN 0.431 nan 8.360 nan 0.000 0.402 218 E N 2.920 123.321 120.200 0.335 0.000 2.249 218 E HA 0.373 4.722 4.350 -0.002 0.000 0.280 218 E C -1.379 175.304 176.600 0.138 0.000 1.016 218 E CA -0.490 55.940 56.400 0.051 0.000 0.830 218 E CB 0.575 30.372 29.700 0.162 0.000 1.081 218 E HN 0.347 nan 8.360 nan 0.000 0.395 219 F N 1.615 121.407 119.950 -0.263 0.000 2.665 219 F HA 0.589 5.115 4.527 -0.002 0.000 0.308 219 F C -2.020 173.713 175.800 -0.111 0.000 1.112 219 F CA -1.283 56.677 58.000 -0.067 0.000 0.972 219 F CB 0.495 39.455 39.000 -0.066 0.000 1.295 219 F HN 0.304 nan 8.300 nan 0.000 0.440 220 W N 1.164 122.328 121.300 -0.227 0.000 2.655 220 W HA 0.763 5.421 4.660 -0.002 0.000 0.358 220 W C -0.841 175.642 176.519 -0.061 0.000 1.100 220 W CA -0.471 56.730 57.345 -0.240 0.000 1.195 220 W CB 1.642 31.001 29.460 -0.169 0.000 1.403 220 W HN 0.567 nan 8.180 nan 0.000 0.589 221 E N 0.433 120.805 120.200 0.286 0.000 2.314 221 E HA 0.556 4.905 4.350 -0.002 0.000 0.272 221 E C -1.643 175.174 176.600 0.361 0.000 0.884 221 E CA -0.901 55.694 56.400 0.326 0.000 0.753 221 E CB 2.792 32.654 29.700 0.271 0.000 1.213 221 E HN 0.057 nan 8.360 nan 0.000 0.432 222 V N 2.367 122.519 119.914 0.396 0.000 2.540 222 V HA 0.347 4.466 4.120 -0.002 0.000 0.302 222 V C -0.915 175.275 176.094 0.160 0.000 1.035 222 V CA -0.770 61.694 62.300 0.273 0.000 0.873 222 V CB 1.970 33.949 31.823 0.260 0.000 0.992 222 V HN 0.657 nan 8.190 nan 0.000 0.428 223 D N 2.608 123.074 120.400 0.110 0.000 2.252 223 D HA 0.828 5.466 4.640 -0.002 0.000 0.245 223 D C -0.383 175.936 176.300 0.031 0.000 1.009 223 D CA -0.006 54.037 54.000 0.071 0.000 0.870 223 D CB 2.069 42.910 40.800 0.068 0.000 1.251 223 D HN 0.859 nan 8.370 nan 0.000 0.460 224 A N 0.885 123.713 122.820 0.013 0.000 2.374 224 A HA 0.636 4.955 4.320 -0.002 0.000 0.305 224 A C -0.741 176.809 177.584 -0.057 0.000 1.053 224 A CA -0.668 51.350 52.037 -0.032 0.000 0.726 224 A CB 1.327 20.311 19.000 -0.028 0.000 1.229 224 A HN 0.360 nan 8.150 nan 0.000 0.431 225 S N 1.328 116.978 115.700 -0.083 0.000 2.442 225 S HA 0.722 5.190 4.470 -0.002 0.000 0.297 225 S C 0.386 174.904 174.600 -0.137 0.000 1.131 225 S CA -0.045 58.106 58.200 -0.081 0.000 1.092 225 S CB 1.038 64.204 63.200 -0.058 0.000 0.998 225 S HN 1.098 nan 8.310 nan 0.000 0.478 226 T N 0.051 114.529 114.554 -0.125 0.000 2.888 226 T HA 0.735 5.083 4.350 -0.002 0.000 0.288 226 T C -0.658 173.985 174.700 -0.094 0.000 1.063 226 T CA -0.750 61.255 62.100 -0.159 0.000 1.010 226 T CB 1.705 70.454 68.868 -0.198 0.000 1.214 226 T HN 0.315 nan 8.240 nan 0.000 0.533 227 T N 2.102 116.603 114.554 -0.088 0.000 2.881 227 T HA 0.588 4.936 4.350 -0.002 0.000 0.291 227 T C 0.431 175.110 174.700 -0.036 0.000 0.990 227 T CA -0.609 61.460 62.100 -0.052 0.000 0.976 227 T CB 1.281 70.121 68.868 -0.047 0.000 0.970 227 T HN 1.083 nan 8.240 nan 0.000 0.438 228 T N 1.923 116.465 114.554 -0.021 0.000 2.667 228 T HA 0.215 4.563 4.350 -0.002 0.000 0.305 228 T C -1.632 173.064 174.700 -0.007 0.000 1.022 228 T CA -1.177 60.918 62.100 -0.009 0.000 0.995 228 T CB 0.089 68.956 68.868 -0.002 0.000 1.026 228 T HN 0.145 nan 8.240 nan 0.000 0.527 229 P HA -0.035 nan 4.420 nan 0.000 0.216 229 P C 1.864 179.163 177.300 -0.001 0.000 1.150 229 P CA 1.011 64.112 63.100 0.001 0.000 0.837 229 P CB -0.141 31.562 31.700 0.005 0.000 0.786 230 S N -1.542 114.158 115.700 -0.001 0.000 2.356 230 S HA -0.002 4.467 4.470 -0.002 0.000 0.223 230 S C 1.777 176.375 174.600 -0.004 0.000 1.032 230 S CA 1.759 59.958 58.200 -0.001 0.000 1.005 230 S CB -0.986 62.214 63.200 -0.000 0.000 0.867 230 S HN 0.385 nan 8.310 nan 0.000 0.449 231 G N 0.394 109.191 108.800 -0.007 0.000 2.370 231 G HA2 -0.099 3.860 3.960 -0.002 0.000 0.174 231 G HA3 -0.099 3.860 3.960 -0.002 0.000 0.174 231 G C -0.421 174.473 174.900 -0.011 0.000 1.002 231 G CA -0.576 44.518 45.100 -0.010 0.000 0.730 231 G HN 0.317 nan 8.290 nan 0.000 0.497 232 E N 0.704 120.899 120.200 -0.008 0.000 2.392 232 E HA 0.475 4.824 4.350 -0.002 0.000 0.264 232 E C 0.688 177.280 176.600 -0.013 0.000 1.024 232 E CA 0.535 56.931 56.400 -0.007 0.000 0.903 232 E CB 1.304 31.003 29.700 -0.003 0.000 0.963 232 E HN 0.678 nan 8.360 nan 0.000 0.432 233 A N 2.998 125.810 122.820 -0.012 0.000 2.363 233 A HA 0.416 4.735 4.320 -0.002 0.000 0.270 233 A C -0.562 177.013 177.584 -0.015 0.000 1.121 233 A CA -0.428 51.599 52.037 -0.018 0.000 0.800 233 A CB 0.273 19.263 19.000 -0.015 0.000 1.052 233 A HN 0.370 nan 8.150 nan 0.000 0.493 234 L N 2.403 123.613 121.223 -0.022 0.000 2.439 234 L HA 0.713 5.052 4.340 -0.002 0.000 0.270 234 L C -0.093 176.766 176.870 -0.019 0.000 0.972 234 L CA -0.061 54.770 54.840 -0.014 0.000 0.836 234 L CB 1.645 43.697 42.059 -0.011 0.000 1.255 234 L HN 0.836 nan 8.230 nan 0.000 0.404 235 A N 6.144 128.961 122.820 -0.005 0.000 2.292 235 A HA 0.833 5.151 4.320 -0.002 0.000 0.319 235 A C -1.077 176.516 177.584 0.016 0.000 1.206 235 A CA -0.415 51.622 52.037 0.000 0.000 0.835 235 A CB 0.458 19.462 19.000 0.007 0.000 1.164 235 A HN 0.727 nan 8.150 nan 0.000 0.505 236 L N 1.072 122.307 121.223 0.021 0.000 2.309 236 L HA 0.620 4.959 4.340 -0.002 0.000 0.261 236 L C -0.059 176.845 176.870 0.057 0.000 1.021 236 L CA -0.607 54.260 54.840 0.045 0.000 0.823 236 L CB 2.149 44.246 42.059 0.062 0.000 1.366 236 L HN 0.815 nan 8.230 nan 0.000 0.423 237 Q N 0.509 120.354 119.800 0.074 0.000 2.353 237 Q HA 0.488 4.827 4.340 -0.002 0.000 0.268 237 Q C -1.483 174.579 176.000 0.104 0.000 1.045 237 Q CA -0.732 55.127 55.803 0.094 0.000 0.811 237 Q CB 2.613 31.411 28.738 0.100 0.000 1.305 237 Q HN 0.431 nan 8.270 nan 0.000 0.447 238 V N 3.591 123.563 119.914 0.098 0.000 2.470 238 V HA 0.060 4.179 4.120 -0.002 0.000 0.276 238 V C 1.220 177.420 176.094 0.177 0.000 1.040 238 V CA 0.786 63.118 62.300 0.054 0.000 1.008 238 V CB 0.696 32.396 31.823 -0.205 0.000 0.990 238 V HN 1.078 nan 8.190 nan 0.000 0.477 239 T N 1.472 116.153 114.554 0.212 0.000 3.045 239 T HA 0.167 4.516 4.350 -0.002 0.000 0.239 239 T C 0.526 175.346 174.700 0.200 0.000 1.008 239 T CA 0.265 62.524 62.100 0.265 0.000 1.143 239 T CB 0.126 69.235 68.868 0.401 0.000 0.894 239 T HN 0.630 nan 8.240 nan 0.000 0.451 240 H N 0.205 119.352 119.070 0.130 0.000 2.797 240 H HA 0.794 5.349 4.556 -0.002 0.000 0.372 240 H C -0.955 174.392 175.328 0.032 0.000 1.168 240 H CA -0.888 55.225 56.048 0.109 0.000 1.163 240 H CB 1.637 31.427 29.762 0.047 0.000 1.778 240 H HN 0.330 nan 8.280 nan 0.000 0.551 241 Q N 1.081 120.942 119.800 0.102 0.000 2.269 241 Q HA 0.281 4.620 4.340 -0.002 0.000 0.263 241 Q C -0.969 174.950 176.000 -0.135 0.000 0.983 241 Q CA -0.550 55.123 55.803 -0.217 0.000 0.777 241 Q CB 0.640 29.259 28.738 -0.199 0.000 1.273 241 Q HN 0.914 nan 8.270 nan 0.000 0.440 242 N N 3.840 122.422 118.700 -0.197 0.000 2.747 242 N HA -0.206 4.533 4.740 -0.002 0.000 0.249 242 N C -1.035 174.457 175.510 -0.029 0.000 1.107 242 N CA 0.734 53.718 53.050 -0.110 0.000 0.707 242 N CB -0.565 37.866 38.487 -0.093 0.000 1.054 242 N HN 0.899 nan 8.380 nan 0.000 0.555 243 D N -2.507 117.897 120.400 0.008 0.000 3.079 243 D HA -0.169 4.470 4.640 -0.002 0.000 0.214 243 D C -0.407 175.996 176.300 0.172 0.000 1.145 243 D CA 1.298 55.343 54.000 0.076 0.000 0.958 243 D CB -0.299 40.512 40.800 0.019 0.000 1.117 243 D HN 0.406 nan 8.370 nan 0.000 0.416 244 K N 0.217 120.695 120.400 0.130 0.000 2.207 244 K HA 0.494 4.813 4.320 -0.002 0.000 0.255 244 K C -2.545 174.070 176.600 0.025 0.000 0.941 244 K CA -1.868 54.469 56.287 0.084 0.000 0.825 244 K CB 1.248 33.772 32.500 0.040 0.000 1.119 244 K HN -0.165 nan 8.250 nan 0.000 0.430 245 P HA -0.032 nan 4.420 nan 0.000 0.262 245 P C -0.582 176.725 177.300 0.010 0.000 1.182 245 P CA 0.095 63.063 63.100 -0.221 0.000 0.761 245 P CB 0.126 31.722 31.700 -0.174 0.000 0.795 246 F N 5.237 125.136 119.950 -0.086 0.000 2.444 246 F HA 0.342 4.867 4.527 -0.002 0.000 0.360 246 F C 0.920 176.766 175.800 0.076 0.000 1.106 246 F CA -0.055 57.969 58.000 0.040 0.000 1.170 246 F CB 0.262 39.335 39.000 0.122 0.000 1.113 246 F HN 0.198 nan 8.300 nan 0.000 0.521 247 R N 7.215 127.477 120.500 -0.396 0.000 2.714 247 R HA 0.216 4.554 4.340 -0.002 0.000 0.214 247 R C -2.808 173.356 176.300 -0.227 0.000 1.474 247 R CA -1.233 54.720 56.100 -0.244 0.000 1.435 247 R CB 0.311 30.579 30.300 -0.053 0.000 1.517 247 R HN 0.379 nan 8.270 nan 0.000 0.748 248 P HA -0.027 nan 4.420 nan 0.000 0.267 248 P C 0.700 178.008 177.300 0.015 0.000 1.200 248 P CA 0.057 63.025 63.100 -0.220 0.000 0.772 248 P CB 1.347 32.854 31.700 -0.322 0.000 0.855 249 V N -0.816 119.121 119.914 0.038 0.000 3.621 249 V HA 0.177 4.296 4.120 -0.002 0.000 0.285 249 V C 0.690 176.903 176.094 0.197 0.000 1.346 249 V CA 0.316 62.708 62.300 0.153 0.000 1.104 249 V CB -1.410 30.471 31.823 0.097 0.000 0.913 249 V HN 0.764 nan 8.190 nan 0.000 0.432 250 N N -0.672 118.046 118.700 0.029 0.000 3.418 250 N HA 0.293 5.032 4.740 -0.002 0.000 0.316 250 N C 0.625 175.799 175.510 -0.560 0.000 1.601 250 N CA -0.480 52.567 53.050 -0.005 0.000 0.805 250 N CB 1.468 39.952 38.487 -0.005 0.000 1.873 250 N HN -0.081 nan 8.380 nan 0.000 0.615 251 K N -0.017 120.171 120.400 -0.353 0.000 2.137 251 K HA 0.014 4.332 4.320 -0.002 0.000 0.202 251 K C 1.110 177.440 176.600 -0.449 0.000 1.052 251 K CA 1.124 57.054 56.287 -0.595 0.000 0.961 251 K CB 0.062 32.460 32.500 -0.169 0.000 0.741 251 K HN 0.442 nan 8.250 nan 0.000 0.452 252 E N 1.012 121.062 120.200 -0.250 0.000 2.047 252 E HA -0.165 4.184 4.350 -0.002 0.000 0.191 252 E C 2.042 178.539 176.600 -0.173 0.000 0.987 252 E CA 1.460 57.760 56.400 -0.167 0.000 0.799 252 E CB -0.009 29.636 29.700 -0.092 0.000 0.752 252 E HN 0.334 nan 8.360 nan 0.000 0.449 253 Q N -0.003 119.682 119.800 -0.190 0.000 2.096 253 Q HA -0.156 4.183 4.340 -0.002 0.000 0.204 253 Q C 2.146 178.068 176.000 -0.131 0.000 0.982 253 Q CA 1.762 57.484 55.803 -0.134 0.000 0.850 253 Q CB -0.326 28.330 28.738 -0.136 0.000 0.901 253 Q HN 0.274 nan 8.270 nan 0.000 0.422 254 T N 1.134 115.501 114.554 -0.311 0.000 2.701 254 T HA -0.143 4.205 4.350 -0.002 0.000 0.263 254 T C 1.857 176.488 174.700 -0.116 0.000 1.040 254 T CA 1.019 62.977 62.100 -0.236 0.000 1.147 254 T CB -0.144 68.363 68.868 -0.601 0.000 0.865 254 T HN 0.208 nan 8.240 nan 0.000 0.426 255 Q N 0.957 120.647 119.800 -0.183 0.000 2.096 255 Q HA -0.074 4.265 4.340 -0.002 0.000 0.204 255 Q C 2.725 178.705 176.000 -0.033 0.000 0.982 255 Q CA 1.705 57.450 55.803 -0.096 0.000 0.850 255 Q CB -0.879 27.798 28.738 -0.101 0.000 0.901 255 Q HN 0.578 nan 8.270 nan 0.000 0.422 256 A N 1.167 123.974 122.820 -0.022 0.000 1.892 256 A HA -0.164 4.155 4.320 -0.002 0.000 0.218 256 A C 2.357 179.995 177.584 0.090 0.000 1.188 256 A CA 2.354 54.408 52.037 0.028 0.000 0.631 256 A CB -0.792 18.225 19.000 0.029 0.000 0.822 256 A HN 0.399 nan 8.150 nan 0.000 0.447 257 A N -0.853 122.056 122.820 0.149 0.000 1.898 257 A HA 0.045 4.364 4.320 -0.002 0.000 0.216 257 A C 2.227 179.823 177.584 0.019 0.000 1.181 257 A CA 1.640 53.831 52.037 0.257 0.000 0.620 257 A CB -0.947 18.353 19.000 0.500 0.000 0.819 257 A HN 0.402 nan 8.150 nan 0.000 0.442 258 V N -0.195 119.720 119.914 0.002 0.000 2.332 258 V HA -0.233 3.886 4.120 -0.002 0.000 0.248 258 V C 2.820 178.882 176.094 -0.053 0.000 1.055 258 V CA 2.359 64.625 62.300 -0.056 0.000 1.038 258 V CB -0.668 31.142 31.823 -0.023 0.000 0.651 258 V HN 0.672 nan 8.190 nan 0.000 0.450 259 S N -0.917 114.774 115.700 -0.015 0.000 2.419 259 S HA -0.088 4.380 4.470 -0.002 0.000 0.233 259 S C 1.831 176.435 174.600 0.007 0.000 1.016 259 S CA 1.352 59.551 58.200 -0.002 0.000 0.974 259 S CB -0.199 63.007 63.200 0.010 0.000 0.786 259 S HN 0.531 nan 8.310 nan 0.000 0.492 260 L N 0.426 121.662 121.223 0.022 0.000 2.102 260 L HA 0.107 4.445 4.340 -0.002 0.000 0.202 260 L C 2.239 179.089 176.870 -0.033 0.000 1.076 260 L CA 0.760 55.638 54.840 0.063 0.000 0.761 260 L CB -0.448 41.760 42.059 0.249 0.000 0.921 260 L HN 0.284 nan 8.230 nan 0.000 0.444 261 L N -0.221 120.865 121.223 -0.228 0.000 2.349 261 L HA -0.184 4.155 4.340 -0.002 0.000 0.220 261 L C 2.402 179.255 176.870 -0.029 0.000 1.130 261 L CA 0.902 55.561 54.840 -0.303 0.000 0.791 261 L CB -0.373 41.387 42.059 -0.498 0.000 0.918 261 L HN 0.317 nan 8.230 nan 0.000 0.444 262 E N 0.009 120.199 120.200 -0.017 0.000 2.216 262 E HA -0.125 4.224 4.350 -0.002 0.000 0.192 262 E C 1.599 178.231 176.600 0.054 0.000 0.988 262 E CA 0.712 57.127 56.400 0.026 0.000 0.834 262 E CB 0.188 29.890 29.700 0.003 0.000 0.772 262 E HN 0.509 nan 8.360 nan 0.000 0.479 263 K N 0.229 120.655 120.400 0.042 0.000 2.353 263 K HA 0.229 4.548 4.320 -0.002 0.000 0.195 263 K C 0.604 177.235 176.600 0.052 0.000 1.031 263 K CA -0.134 56.180 56.287 0.046 0.000 1.079 263 K CB 1.001 33.520 32.500 0.031 0.000 0.857 263 K HN -0.084 nan 8.250 nan 0.000 0.535 264 A N 2.088 124.930 122.820 0.036 0.000 2.445 264 A HA 0.188 4.507 4.320 -0.002 0.000 0.242 264 A C 0.054 177.647 177.584 0.015 0.000 1.075 264 A CA -0.203 51.812 52.037 -0.037 0.000 0.777 264 A CB 0.335 19.218 19.000 -0.195 0.000 1.013 264 A HN 0.068 nan 8.150 nan 0.000 0.493 265 R N 0.699 121.190 120.500 -0.017 0.000 2.265 265 R HA 0.308 4.647 4.340 -0.002 0.000 0.314 265 R C -1.493 174.809 176.300 0.004 0.000 1.053 265 R CA 0.099 56.239 56.100 0.067 0.000 0.931 265 R CB 0.478 30.799 30.300 0.036 0.000 1.024 265 R HN 0.666 nan 8.270 nan 0.000 0.457 266 Y N 0.310 120.608 120.300 -0.003 0.000 2.323 266 Y HA 0.299 4.848 4.550 -0.002 0.000 0.331 266 Y C 0.700 176.600 175.900 -0.000 0.000 1.092 266 Y CA -0.269 57.829 58.100 -0.003 0.000 1.150 266 Y CB 1.681 40.133 38.460 -0.013 0.000 1.200 266 Y HN 0.557 nan 8.280 nan 0.000 0.472 267 S N 0.351 116.123 115.700 0.121 0.000 2.541 267 S HA 0.665 5.134 4.470 -0.002 0.000 0.271 267 S C -1.372 173.263 174.600 0.058 0.000 1.133 267 S CA -1.053 57.192 58.200 0.075 0.000 0.876 267 S CB 0.941 64.164 63.200 0.038 0.000 1.105 267 S HN 0.315 nan 8.310 nan 0.000 0.470 268 V N 2.373 122.316 119.914 0.048 0.000 2.715 268 V HA 0.342 4.461 4.120 -0.002 0.000 0.299 268 V C 0.020 176.126 176.094 0.021 0.000 1.054 268 V CA -0.303 62.019 62.300 0.036 0.000 1.077 268 V CB 0.527 32.367 31.823 0.030 0.000 0.972 268 V HN 0.895 nan 8.190 nan 0.000 0.484 269 L N 1.769 123.001 121.223 0.015 0.000 3.132 269 L HA 0.748 5.087 4.340 -0.002 0.000 0.333 269 L C -0.444 176.427 176.870 0.001 0.000 1.293 269 L CA -0.263 54.580 54.840 0.004 0.000 0.809 269 L CB -0.227 41.829 42.059 -0.004 0.000 1.244 269 L HN 0.764 nan 8.230 nan 0.000 0.586 270 E N 0.721 120.925 120.200 0.006 0.000 3.797 270 E HA 0.075 4.424 4.350 -0.002 0.000 0.349 270 E C -1.117 175.490 176.600 0.011 0.000 1.177 270 E CA -0.235 56.168 56.400 0.005 0.000 1.289 270 E CB 0.506 30.206 29.700 -0.000 0.000 1.033 270 E HN 0.440 nan 8.360 nan 0.000 0.488 271 R N 3.386 123.893 120.500 0.011 0.000 2.698 271 R HA 0.116 4.455 4.340 -0.002 0.000 0.422 271 R C -0.565 175.744 176.300 0.015 0.000 1.073 271 R CA -0.144 55.965 56.100 0.014 0.000 1.054 271 R CB 0.429 30.738 30.300 0.015 0.000 1.373 271 R HN 0.531 nan 8.270 nan 0.000 0.593 272 E N 1.775 121.983 120.200 0.013 0.000 3.024 272 E HA -0.204 4.145 4.350 -0.002 0.000 0.224 272 E C -0.868 175.743 176.600 0.018 0.000 1.135 272 E CA 0.486 56.894 56.400 0.014 0.000 0.934 272 E CB 0.039 29.747 29.700 0.013 0.000 0.977 272 E HN 0.217 nan 8.360 nan 0.000 0.537 273 D N 4.964 125.375 120.400 0.019 0.000 2.380 273 D HA 0.132 4.770 4.640 -0.002 0.000 0.230 273 D C -0.807 175.508 176.300 0.025 0.000 1.154 273 D CA -0.165 53.849 54.000 0.023 0.000 0.859 273 D CB 0.596 41.410 40.800 0.022 0.000 1.045 273 D HN 0.346 nan 8.370 nan 0.000 0.495 274 K N 4.572 124.991 120.400 0.030 0.000 2.324 274 K HA 0.493 4.812 4.320 -0.002 0.000 0.253 274 K C -2.746 173.883 176.600 0.047 0.000 0.932 274 K CA -1.953 54.354 56.287 0.033 0.000 0.799 274 K CB 2.322 34.839 32.500 0.028 0.000 1.154 274 K HN 0.156 nan 8.250 nan 0.000 0.425 275 P HA 0.097 nan 4.420 nan 0.000 0.287 275 P C -0.948 176.401 177.300 0.082 0.000 1.281 275 P CA -0.159 62.982 63.100 0.068 0.000 0.781 275 P CB 1.268 32.998 31.700 0.049 0.000 0.903 276 T N -0.087 114.543 114.554 0.127 0.000 2.910 276 T HA 0.823 5.172 4.350 -0.002 0.000 0.287 276 T C -0.116 174.720 174.700 0.228 0.000 1.050 276 T CA -0.638 61.544 62.100 0.137 0.000 1.011 276 T CB 1.584 70.510 68.868 0.096 0.000 1.195 276 T HN 0.534 nan 8.240 nan 0.000 0.540 277 T N -1.932 112.752 114.554 0.216 0.000 2.883 277 T HA 0.746 5.095 4.350 -0.002 0.000 0.301 277 T C -0.810 174.057 174.700 0.278 0.000 1.158 277 T CA -0.718 61.552 62.100 0.282 0.000 1.007 277 T CB 1.487 70.467 68.868 0.186 0.000 1.186 277 T HN 1.289 nan 8.240 nan 0.000 0.499 278 S N 0.607 116.540 115.700 0.387 0.000 2.521 278 S HA 0.725 5.194 4.470 -0.002 0.000 0.295 278 S C -1.009 173.823 174.600 0.387 0.000 1.098 278 S CA -1.079 57.346 58.200 0.375 0.000 0.999 278 S CB 1.415 64.928 63.200 0.523 0.000 1.034 278 S HN 0.873 nan 8.310 nan 0.000 0.483 279 K N 2.261 122.728 120.400 0.112 0.000 2.156 279 K HA 0.611 4.930 4.320 -0.002 0.000 0.254 279 K C -2.604 173.589 176.600 -0.678 0.000 0.950 279 K CA -2.305 53.894 56.287 -0.145 0.000 0.849 279 K CB 1.150 33.596 32.500 -0.089 0.000 1.100 279 K HN 0.486 nan 8.250 nan 0.000 0.434 280 P HA 0.037 nan 4.420 nan 0.000 0.274 280 P C -0.179 176.678 177.300 -0.737 0.000 1.237 280 P CA -0.321 61.813 63.100 -1.609 0.000 0.793 280 P CB 0.678 31.733 31.700 -1.074 0.000 0.977 281 G N 0.034 108.432 108.800 -0.670 0.000 2.562 281 G HA2 0.473 4.432 3.960 -0.002 0.000 0.275 281 G HA3 0.473 4.432 3.960 -0.002 0.000 0.275 281 G C -0.230 174.352 174.900 -0.530 0.000 1.196 281 G CA -0.351 44.492 45.100 -0.429 0.000 0.908 281 G HN 0.685 nan 8.290 nan 0.000 0.524 282 A N 0.858 123.329 122.820 -0.581 0.000 2.313 282 A HA 0.660 4.978 4.320 -0.002 0.000 0.261 282 A C -1.681 175.453 177.584 -0.751 0.000 1.090 282 A CA -1.032 50.358 52.037 -1.078 0.000 0.807 282 A CB 0.171 18.747 19.000 -0.707 0.000 1.055 282 A HN 0.577 nan 8.150 nan 0.000 0.492 283 P HA 0.142 nan 4.420 nan 0.000 0.269 283 P C -0.645 176.483 177.300 -0.287 0.000 1.215 283 P CA 0.057 62.905 63.100 -0.419 0.000 0.780 283 P CB 0.196 31.798 31.700 -0.164 0.000 0.898 284 F N 1.575 121.475 119.950 -0.084 0.000 2.545 284 F HA 0.130 4.656 4.527 -0.002 0.000 0.348 284 F C 1.369 177.143 175.800 -0.044 0.000 1.163 284 F CA 0.264 58.228 58.000 -0.061 0.000 1.331 284 F CB -0.356 38.622 39.000 -0.036 0.000 1.138 284 F HN 0.219 nan 8.300 nan 0.000 0.602 285 I N -2.707 117.986 120.570 0.206 0.000 3.206 285 I HA 0.476 4.645 4.170 -0.002 0.000 0.313 285 I C 0.795 176.956 176.117 0.073 0.000 1.103 285 I CA -0.875 60.486 61.300 0.103 0.000 0.985 285 I CB 1.369 39.416 38.000 0.078 0.000 1.240 285 I HN 0.432 nan 8.210 nan 0.000 0.464 286 T N 1.204 115.784 114.554 0.043 0.000 2.597 286 T HA -0.231 4.117 4.350 -0.002 0.000 0.267 286 T C 1.962 176.668 174.700 0.010 0.000 1.053 286 T CA 2.802 64.919 62.100 0.029 0.000 1.165 286 T CB -0.580 68.334 68.868 0.077 0.000 0.863 286 T HN 0.876 nan 8.240 nan 0.000 0.427 287 S N 1.946 117.655 115.700 0.015 0.000 2.353 287 S HA -0.214 4.255 4.470 -0.002 0.000 0.222 287 S C 2.337 176.882 174.600 -0.092 0.000 1.035 287 S CA 2.179 60.302 58.200 -0.128 0.000 1.025 287 S CB -1.495 61.581 63.200 -0.208 0.000 0.902 287 S HN 0.738 nan 8.310 nan 0.000 0.440 288 T N 0.983 115.527 114.554 -0.017 0.000 2.759 288 T HA -0.050 4.298 4.350 -0.002 0.000 0.269 288 T C 1.758 176.379 174.700 -0.133 0.000 1.042 288 T CA 1.250 63.368 62.100 0.029 0.000 1.140 288 T CB -0.861 68.130 68.868 0.205 0.000 0.864 288 T HN 0.292 nan 8.240 nan 0.000 0.455 289 L N 1.235 122.290 121.223 -0.280 0.000 2.017 289 L HA -0.054 4.284 4.340 -0.002 0.000 0.208 289 L C 2.754 179.396 176.870 -0.380 0.000 1.073 289 L CA 1.762 56.195 54.840 -0.678 0.000 0.745 289 L CB -0.966 40.834 42.059 -0.432 0.000 0.894 289 L HN 0.278 nan 8.230 nan 0.000 0.432 290 Q N -1.037 118.646 119.800 -0.194 0.000 2.061 290 Q HA -0.316 4.023 4.340 -0.002 0.000 0.204 290 Q C 2.289 178.231 176.000 -0.097 0.000 0.984 290 Q CA 2.140 57.877 55.803 -0.109 0.000 0.846 290 Q CB -0.229 28.462 28.738 -0.077 0.000 0.902 290 Q HN 0.622 nan 8.270 nan 0.000 0.421 291 Q N 0.266 120.005 119.800 -0.102 0.000 2.079 291 Q HA -0.115 4.223 4.340 -0.002 0.000 0.200 291 Q C 1.843 177.802 176.000 -0.069 0.000 0.974 291 Q CA 1.687 57.452 55.803 -0.063 0.000 0.840 291 Q CB -0.286 28.428 28.738 -0.041 0.000 0.898 291 Q HN 0.348 nan 8.270 nan 0.000 0.430 292 A N 0.403 123.156 122.820 -0.112 0.000 1.898 292 A HA -0.002 4.317 4.320 -0.002 0.000 0.216 292 A C 2.315 179.818 177.584 -0.134 0.000 1.181 292 A CA 1.712 53.697 52.037 -0.088 0.000 0.620 292 A CB -1.206 17.747 19.000 -0.078 0.000 0.819 292 A HN 0.544 nan 8.150 nan 0.000 0.442 293 A N -0.777 121.931 122.820 -0.187 0.000 1.902 293 A HA -0.111 4.208 4.320 -0.002 0.000 0.217 293 A C 2.497 179.981 177.584 -0.167 0.000 1.181 293 A CA 2.236 54.172 52.037 -0.170 0.000 0.623 293 A CB -0.917 18.065 19.000 -0.029 0.000 0.818 293 A HN 0.573 nan 8.150 nan 0.000 0.443 294 S N -1.178 114.479 115.700 -0.072 0.000 2.355 294 S HA -0.123 4.345 4.470 -0.002 0.000 0.222 294 S C 2.067 176.630 174.600 -0.062 0.000 1.031 294 S CA 2.149 60.328 58.200 -0.035 0.000 0.993 294 S CB -0.555 62.642 63.200 -0.005 0.000 0.859 294 S HN 0.592 nan 8.310 nan 0.000 0.453 295 T N 1.767 116.286 114.554 -0.058 0.000 2.857 295 T HA 0.075 4.424 4.350 -0.002 0.000 0.266 295 T C 1.962 176.623 174.700 -0.066 0.000 1.048 295 T CA 0.989 63.062 62.100 -0.045 0.000 1.139 295 T CB -0.105 68.750 68.868 -0.022 0.000 0.874 295 T HN 0.400 nan 8.240 nan 0.000 0.455 296 R N 0.186 120.629 120.500 -0.096 0.000 2.128 296 R HA 0.299 4.638 4.340 -0.002 0.000 0.211 296 R C 1.857 178.036 176.300 -0.201 0.000 1.067 296 R CA 0.606 56.642 56.100 -0.107 0.000 1.010 296 R CB -0.012 30.248 30.300 -0.066 0.000 0.922 296 R HN 0.300 nan 8.270 nan 0.000 0.457 297 L N -0.517 120.480 121.223 -0.376 0.000 2.693 297 L HA 0.348 4.687 4.340 -0.002 0.000 0.235 297 L C 0.804 177.315 176.870 -0.600 0.000 1.127 297 L CA 0.141 54.566 54.840 -0.692 0.000 0.914 297 L CB 0.610 41.791 42.059 -1.464 0.000 1.193 297 L HN 0.401 nan 8.230 nan 0.000 0.502 298 G N 0.530 109.162 108.800 -0.280 0.000 2.179 298 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.257 298 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.257 298 G C -0.047 174.942 174.900 0.147 0.000 1.010 298 G CA -0.151 44.916 45.100 -0.056 0.000 0.736 298 G HN 0.127 nan 8.290 nan 0.000 0.513 299 F N 1.007 120.949 119.950 -0.014 0.000 2.396 299 F HA 0.638 5.163 4.527 -0.002 0.000 0.343 299 F C 1.223 177.010 175.800 -0.022 0.000 1.104 299 F CA -1.164 56.826 58.000 -0.016 0.000 1.161 299 F CB 0.909 39.899 39.000 -0.017 0.000 1.146 299 F HN 0.185 nan 8.300 nan 0.000 0.522 300 G N 1.423 110.324 108.800 0.169 0.000 2.562 300 G HA2 0.377 4.336 3.960 -0.002 0.000 0.275 300 G HA3 0.377 4.336 3.960 -0.002 0.000 0.275 300 G C 0.787 175.728 174.900 0.067 0.000 1.196 300 G CA -0.649 44.498 45.100 0.078 0.000 0.908 300 G HN 0.495 nan 8.290 nan 0.000 0.524 301 V N 0.491 120.434 119.914 0.049 0.000 2.332 301 V HA -0.195 3.924 4.120 -0.002 0.000 0.248 301 V C 2.860 178.974 176.094 0.034 0.000 1.055 301 V CA 2.401 64.728 62.300 0.044 0.000 1.038 301 V CB -0.527 31.329 31.823 0.055 0.000 0.651 301 V HN 0.859 nan 8.190 nan 0.000 0.450 302 K N 0.387 120.805 120.400 0.029 0.000 2.002 302 K HA -0.278 4.041 4.320 -0.002 0.000 0.209 302 K C 2.299 178.895 176.600 -0.006 0.000 1.048 302 K CA 2.192 58.488 56.287 0.016 0.000 0.930 302 K CB -0.216 32.293 32.500 0.014 0.000 0.714 302 K HN 0.396 nan 8.250 nan 0.000 0.438 303 K N -0.043 120.341 120.400 -0.026 0.000 2.020 303 K HA -0.151 4.168 4.320 -0.002 0.000 0.212 303 K C 1.909 178.458 176.600 -0.085 0.000 1.050 303 K CA 2.284 58.518 56.287 -0.089 0.000 0.929 303 K CB -0.287 32.115 32.500 -0.163 0.000 0.714 303 K HN 0.135 nan 8.250 nan 0.000 0.443 304 T N 1.225 115.769 114.554 -0.017 0.000 2.684 304 T HA -0.151 4.198 4.350 -0.002 0.000 0.267 304 T C 1.734 176.440 174.700 0.010 0.000 1.036 304 T CA 1.640 63.758 62.100 0.029 0.000 1.148 304 T CB -0.096 68.814 68.868 0.071 0.000 0.863 304 T HN 0.200 nan 8.240 nan 0.000 0.436 305 M N 0.349 119.952 119.600 0.005 0.000 2.319 305 M HA 0.170 4.649 4.480 -0.002 0.000 0.265 305 M C 2.180 178.485 176.300 0.009 0.000 1.068 305 M CA 1.172 56.472 55.300 0.000 0.000 1.118 305 M CB -1.087 31.514 32.600 0.001 0.000 1.395 305 M HN 0.329 nan 8.290 nan 0.000 0.435 306 M N -1.096 118.506 119.600 0.004 0.000 2.200 306 M HA -0.112 4.367 4.480 -0.002 0.000 0.265 306 M C 2.097 178.410 176.300 0.022 0.000 1.066 306 M CA 1.280 56.587 55.300 0.013 0.000 1.127 306 M CB -0.255 32.343 32.600 -0.004 0.000 1.379 306 M HN 0.203 nan 8.290 nan 0.000 0.420 307 M N -0.502 119.101 119.600 0.005 0.000 2.236 307 M HA -0.003 4.476 4.480 -0.002 0.000 0.266 307 M C 2.468 178.817 176.300 0.082 0.000 1.070 307 M CA 1.156 56.471 55.300 0.026 0.000 1.137 307 M CB -0.489 32.100 32.600 -0.020 0.000 1.378 307 M HN 0.307 nan 8.290 nan 0.000 0.426 308 A N 0.315 123.180 122.820 0.074 0.000 1.902 308 A HA -0.243 4.075 4.320 -0.002 0.000 0.217 308 A C 2.049 179.720 177.584 0.145 0.000 1.181 308 A CA 1.892 53.990 52.037 0.101 0.000 0.623 308 A CB -0.840 18.183 19.000 0.039 0.000 0.818 308 A HN 0.568 nan 8.150 nan 0.000 0.443 309 Q N -0.564 119.307 119.800 0.118 0.000 2.050 309 Q HA -0.194 4.145 4.340 -0.002 0.000 0.202 309 Q C 2.331 178.464 176.000 0.222 0.000 0.980 309 Q CA 1.621 57.538 55.803 0.190 0.000 0.840 309 Q CB -0.126 28.692 28.738 0.133 0.000 0.898 309 Q HN 0.655 nan 8.270 nan 0.000 0.424 310 R N -0.118 120.469 120.500 0.144 0.000 2.096 310 R HA -0.099 4.240 4.340 -0.002 0.000 0.235 310 R C 2.426 178.808 176.300 0.136 0.000 1.127 310 R CA 1.134 57.302 56.100 0.113 0.000 0.968 310 R CB -0.255 30.093 30.300 0.080 0.000 0.861 310 R HN 0.328 nan 8.270 nan 0.000 0.440 311 L N -0.491 120.853 121.223 0.202 0.000 2.046 311 L HA -0.224 4.115 4.340 -0.002 0.000 0.208 311 L C 2.467 179.488 176.870 0.252 0.000 1.077 311 L CA 1.311 56.325 54.840 0.290 0.000 0.747 311 L CB -0.609 41.653 42.059 0.338 0.000 0.896 311 L HN 0.183 nan 8.230 nan 0.000 0.432 312 Y N 1.354 121.743 120.300 0.150 0.000 2.114 312 Y HA -0.263 4.286 4.550 -0.002 0.000 0.284 312 Y C 2.373 178.335 175.900 0.102 0.000 1.143 312 Y CA 1.712 59.899 58.100 0.146 0.000 1.135 312 Y CB -0.374 38.187 38.460 0.168 0.000 0.980 312 Y HN 0.184 nan 8.280 nan 0.000 0.499 313 E N 0.026 120.083 120.200 -0.237 0.000 2.409 313 E HA -0.084 4.265 4.350 -0.002 0.000 0.198 313 E C 1.954 178.394 176.600 -0.266 0.000 1.024 313 E CA 0.597 56.788 56.400 -0.349 0.000 0.861 313 E CB -0.193 29.453 29.700 -0.089 0.000 0.788 313 E HN 0.590 nan 8.360 nan 0.000 0.521 314 A N 0.458 123.135 122.820 -0.237 0.000 2.218 314 A HA 0.276 4.594 4.320 -0.002 0.000 0.209 314 A C 1.748 178.984 177.584 -0.580 0.000 1.168 314 A CA 0.714 52.512 52.037 -0.398 0.000 0.804 314 A CB -0.053 18.699 19.000 -0.414 0.000 0.834 314 A HN 0.300 nan 8.150 nan 0.000 0.482 315 G N -2.307 106.275 108.800 -0.364 0.000 2.132 315 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.234 315 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.234 315 G C 0.413 175.259 174.900 -0.089 0.000 0.989 315 G CA 0.606 45.572 45.100 -0.223 0.000 0.676 315 G HN 0.429 nan 8.290 nan 0.000 0.522 316 Y N -0.111 120.240 120.300 0.084 0.000 2.476 316 Y HA 0.449 4.998 4.550 -0.002 0.000 0.283 316 Y C 1.832 177.900 175.900 0.280 0.000 1.109 316 Y CA 0.392 58.577 58.100 0.142 0.000 1.246 316 Y CB 0.187 38.675 38.460 0.047 0.000 1.068 316 Y HN 0.665 nan 8.280 nan 0.000 0.552 317 I N -3.567 117.243 120.570 0.399 0.000 3.191 317 I HA 0.595 4.764 4.170 -0.002 0.000 0.313 317 I C -0.018 176.293 176.117 0.323 0.000 1.193 317 I CA -1.349 60.144 61.300 0.323 0.000 0.968 317 I CB 1.899 40.087 38.000 0.313 0.000 1.262 317 I HN -0.143 nan 8.210 nan 0.000 0.456 318 T N -0.534 114.158 114.554 0.229 0.000 2.766 318 T HA 0.224 4.573 4.350 -0.002 0.000 0.295 318 T C -0.093 174.760 174.700 0.255 0.000 1.024 318 T CA -0.097 62.155 62.100 0.253 0.000 1.018 318 T CB 0.343 69.288 68.868 0.128 0.000 1.002 318 T HN 0.509 nan 8.240 nan 0.000 0.532 319 Y N 2.827 123.110 120.300 -0.029 0.000 2.895 319 Y HA 0.012 4.560 4.550 -0.002 0.000 0.334 319 Y C 1.638 177.384 175.900 -0.256 0.000 1.261 319 Y CA -0.967 56.867 58.100 -0.443 0.000 1.560 319 Y CB 0.358 38.594 38.460 -0.373 0.000 1.253 319 Y HN 0.644 nan 8.280 nan 0.000 0.582 320 M N 4.517 123.732 119.600 -0.643 0.000 2.561 320 M HA 0.221 4.700 4.480 -0.002 0.000 0.238 320 M C -0.540 175.467 176.300 -0.488 0.000 1.131 320 M CA 1.039 56.093 55.300 -0.411 0.000 1.046 320 M CB -0.405 32.051 32.600 -0.239 0.000 1.532 320 M HN 0.547 nan 8.290 nan 0.000 0.497 321 R N 1.031 121.010 120.500 -0.869 0.000 2.312 321 R HA 0.562 4.901 4.340 -0.002 0.000 0.310 321 R C -0.793 175.309 176.300 -0.330 0.000 1.064 321 R CA -0.032 55.727 56.100 -0.569 0.000 0.983 321 R CB 1.250 31.147 30.300 -0.671 0.000 1.139 321 R HN 0.252 nan 8.270 nan 0.000 0.536 322 T N 0.218 114.675 114.554 -0.161 0.000 2.840 322 T HA 0.180 4.529 4.350 -0.002 0.000 0.317 322 T C -1.207 173.494 174.700 0.003 0.000 1.401 322 T CA -0.699 61.355 62.100 -0.077 0.000 1.028 322 T CB 1.402 70.247 68.868 -0.038 0.000 1.317 322 T HN 0.626 nan 8.240 nan 0.000 0.495 323 D N 0.535 120.957 120.400 0.038 0.000 2.599 323 D HA 0.293 4.932 4.640 -0.002 0.000 0.249 323 D C 0.034 176.381 176.300 0.079 0.000 1.313 323 D CA -0.307 53.735 54.000 0.070 0.000 0.815 323 D CB 0.412 41.256 40.800 0.075 0.000 1.077 323 D HN 0.332 nan 8.370 nan 0.000 0.492 324 S N 0.085 115.838 115.700 0.089 0.000 2.437 324 S HA 0.420 4.889 4.470 -0.002 0.000 0.305 324 S C 0.816 175.466 174.600 0.084 0.000 1.109 324 S CA -0.377 57.884 58.200 0.101 0.000 1.099 324 S CB 1.135 64.425 63.200 0.151 0.000 1.004 324 S HN 0.205 nan 8.310 nan 0.000 0.475 325 T N 1.470 116.070 114.554 0.077 0.000 3.206 325 T HA 0.222 4.570 4.350 -0.002 0.000 0.253 325 T C 0.369 175.130 174.700 0.102 0.000 1.042 325 T CA -0.461 61.675 62.100 0.061 0.000 0.931 325 T CB -0.706 68.188 68.868 0.043 0.000 1.029 325 T HN 0.524 nan 8.240 nan 0.000 0.564 326 N N 1.220 119.983 118.700 0.105 0.000 2.525 326 N HA 0.434 5.172 4.740 -0.002 0.000 0.271 326 N C -0.965 174.615 175.510 0.117 0.000 1.194 326 N CA -0.467 52.650 53.050 0.112 0.000 0.964 326 N CB 0.444 38.984 38.487 0.088 0.000 1.126 326 N HN 0.339 nan 8.380 nan 0.000 0.452 327 L N 1.448 122.749 121.223 0.130 0.000 2.385 327 L HA 0.419 4.758 4.340 -0.002 0.000 0.273 327 L C 0.136 177.077 176.870 0.118 0.000 0.990 327 L CA -1.052 53.875 54.840 0.145 0.000 0.821 327 L CB 1.832 44.018 42.059 0.212 0.000 1.279 327 L HN 0.638 nan 8.230 nan 0.000 0.412 328 S N 0.876 116.640 115.700 0.106 0.000 2.579 328 S HA 0.016 4.485 4.470 -0.002 0.000 0.275 328 S C 0.803 175.458 174.600 0.091 0.000 1.345 328 S CA -0.293 57.959 58.200 0.086 0.000 1.031 328 S CB 1.394 64.639 63.200 0.076 0.000 0.892 328 S HN 0.822 nan 8.310 nan 0.000 0.529 329 Q N 1.131 120.973 119.800 0.070 0.000 2.135 329 Q HA -0.247 4.091 4.340 -0.002 0.000 0.204 329 Q C 0.947 176.992 176.000 0.075 0.000 0.981 329 Q CA 2.436 58.278 55.803 0.064 0.000 0.856 329 Q CB -0.430 28.336 28.738 0.047 0.000 0.902 329 Q HN 0.928 nan 8.270 nan 0.000 0.425 330 D N 0.402 120.847 120.400 0.075 0.000 2.084 330 D HA -0.149 4.490 4.640 -0.002 0.000 0.194 330 D C 1.851 178.218 176.300 0.112 0.000 0.990 330 D CA 1.581 55.628 54.000 0.080 0.000 0.826 330 D CB -0.250 40.590 40.800 0.066 0.000 0.971 330 D HN 0.410 nan 8.370 nan 0.000 0.453 331 A N 0.589 123.489 122.820 0.134 0.000 1.908 331 A HA -0.168 4.151 4.320 -0.002 0.000 0.218 331 A C 2.371 180.124 177.584 0.281 0.000 1.181 331 A CA 1.335 53.502 52.037 0.217 0.000 0.627 331 A CB -0.918 18.204 19.000 0.204 0.000 0.818 331 A HN 0.167 nan 8.150 nan 0.000 0.445 332 V N 1.281 121.309 119.914 0.190 0.000 2.515 332 V HA -0.222 3.897 4.120 -0.002 0.000 0.250 332 V C 2.501 178.646 176.094 0.084 0.000 1.058 332 V CA 1.978 64.347 62.300 0.115 0.000 1.064 332 V CB -0.988 30.885 31.823 0.083 0.000 0.675 332 V HN 0.780 nan 8.190 nan 0.000 0.461 333 N N 1.189 119.946 118.700 0.094 0.000 2.171 333 N HA -0.176 4.563 4.740 -0.002 0.000 0.184 333 N C 2.052 177.622 175.510 0.101 0.000 1.021 333 N CA 2.206 55.305 53.050 0.081 0.000 0.854 333 N CB -0.096 38.434 38.487 0.072 0.000 0.994 333 N HN 0.667 nan 8.380 nan 0.000 0.426 334 M N -0.484 119.195 119.600 0.130 0.000 2.132 334 M HA -0.022 4.457 4.480 -0.002 0.000 0.263 334 M C 2.166 178.573 176.300 0.178 0.000 1.065 334 M CA 1.402 56.797 55.300 0.158 0.000 1.122 334 M CB -0.600 32.105 32.600 0.176 0.000 1.365 334 M HN -0.108 nan 8.290 nan 0.000 0.411 335 V N 1.039 121.041 119.914 0.147 0.000 2.379 335 V HA -0.162 3.957 4.120 -0.002 0.000 0.245 335 V C 2.513 178.649 176.094 0.070 0.000 1.044 335 V CA 1.772 64.102 62.300 0.049 0.000 1.036 335 V CB -0.487 31.147 31.823 -0.315 0.000 0.664 335 V HN 0.578 nan 8.190 nan 0.000 0.453 336 R N -0.012 120.517 120.500 0.049 0.000 2.105 336 R HA -0.119 4.219 4.340 -0.002 0.000 0.239 336 R C 2.335 178.698 176.300 0.105 0.000 1.135 336 R CA 1.527 57.667 56.100 0.066 0.000 0.967 336 R CB -0.916 29.413 30.300 0.050 0.000 0.861 336 R HN 0.634 nan 8.270 nan 0.000 0.442 337 G N -0.102 108.766 108.800 0.113 0.000 2.418 337 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.217 337 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.217 337 G C 1.228 176.200 174.900 0.120 0.000 1.158 337 G CA 0.612 45.776 45.100 0.106 0.000 0.771 337 G HN 0.350 nan 8.290 nan 0.000 0.545 338 Y N 1.194 121.530 120.300 0.060 0.000 2.224 338 Y HA -0.056 4.492 4.550 -0.002 0.000 0.289 338 Y C 2.565 178.496 175.900 0.052 0.000 1.146 338 Y CA 1.311 59.448 58.100 0.062 0.000 1.182 338 Y CB -0.099 38.422 38.460 0.101 0.000 0.983 338 Y HN 0.189 nan 8.280 nan 0.000 0.524 339 I N -1.082 119.661 120.570 0.289 0.000 2.252 339 I HA -0.323 3.846 4.170 -0.002 0.000 0.245 339 I C 2.424 178.650 176.117 0.181 0.000 1.102 339 I CA 1.474 62.970 61.300 0.327 0.000 1.385 339 I CB -0.497 37.674 38.000 0.286 0.000 1.064 339 I HN 0.102 nan 8.210 nan 0.000 0.414 340 S N 0.486 116.251 115.700 0.109 0.000 2.356 340 S HA -0.183 4.286 4.470 -0.002 0.000 0.223 340 S C 1.602 176.198 174.600 -0.006 0.000 1.032 340 S CA 1.481 59.725 58.200 0.074 0.000 1.005 340 S CB -0.302 62.933 63.200 0.058 0.000 0.867 340 S HN 0.434 nan 8.310 nan 0.000 0.449 341 D N 1.495 121.843 120.400 -0.086 0.000 2.097 341 D HA -0.006 4.632 4.640 -0.002 0.000 0.197 341 D C 1.527 177.659 176.300 -0.280 0.000 0.984 341 D CA 0.895 54.797 54.000 -0.162 0.000 0.826 341 D CB -0.397 40.286 40.800 -0.195 0.000 0.973 341 D HN 0.326 nan 8.370 nan 0.000 0.460 342 N N -0.884 117.519 118.700 -0.495 0.000 2.373 342 N HA 0.032 4.771 4.740 -0.002 0.000 0.181 342 N C 0.670 175.639 175.510 -0.901 0.000 1.082 342 N CA 0.313 52.901 53.050 -0.770 0.000 0.885 342 N CB 0.479 38.236 38.487 -1.217 0.000 0.977 342 N HN 0.171 nan 8.380 nan 0.000 0.462 343 F N -0.262 119.618 119.950 -0.116 0.000 2.729 343 F HA 0.358 4.884 4.527 -0.002 0.000 0.304 343 F C 1.304 177.123 175.800 0.032 0.000 1.008 343 F CA 0.295 58.184 58.000 -0.184 0.000 1.188 343 F CB 0.319 39.101 39.000 -0.364 0.000 0.980 343 F HN -0.073 nan 8.300 nan 0.000 0.627 344 G N 0.868 109.829 108.800 0.269 0.000 2.555 344 G HA2 -0.106 3.853 3.960 -0.002 0.000 0.686 344 G HA3 -0.106 3.853 3.960 -0.002 0.000 0.686 344 G C 0.276 175.366 174.900 0.317 0.000 1.275 344 G CA -0.565 44.702 45.100 0.279 0.000 0.871 344 G HN -0.131 nan 8.290 nan 0.000 0.603 345 K N 0.550 121.063 120.400 0.188 0.000 2.103 345 K HA -0.126 4.193 4.320 -0.002 0.000 0.207 345 K C 2.493 179.147 176.600 0.089 0.000 1.048 345 K CA 2.047 58.407 56.287 0.121 0.000 0.930 345 K CB -0.309 32.227 32.500 0.059 0.000 0.716 345 K HN 0.752 nan 8.250 nan 0.000 0.444 346 K N -0.009 120.424 120.400 0.055 0.000 2.504 346 K HA -0.100 4.219 4.320 -0.002 0.000 0.195 346 K C 1.081 177.606 176.600 -0.125 0.000 1.036 346 K CA 1.038 57.235 56.287 -0.150 0.000 0.984 346 K CB -0.290 32.010 32.500 -0.333 0.000 0.788 346 K HN 0.257 nan 8.250 nan 0.000 0.488 347 Y N 0.389 120.835 120.300 0.243 0.000 2.449 347 Y HA 0.246 4.795 4.550 -0.001 0.000 0.254 347 Y C 0.499 176.489 175.900 0.150 0.000 1.140 347 Y CA -0.753 57.489 58.100 0.237 0.000 1.272 347 Y CB 0.617 39.185 38.460 0.181 0.000 1.114 347 Y HN -0.062 nan 8.280 nan 0.000 0.525 348 L N 2.662 124.016 121.223 0.218 0.000 2.257 348 L HA 0.519 4.858 4.340 -0.002 0.000 0.290 348 L C -2.750 174.166 176.870 0.077 0.000 1.044 348 L CA -2.294 52.631 54.840 0.140 0.000 0.810 348 L CB 0.668 42.801 42.059 0.124 0.000 1.193 348 L HN -0.210 nan 8.230 nan 0.000 0.425 349 P HA 0.161 nan 4.420 nan 0.000 0.272 349 P C 0.140 177.447 177.300 0.012 0.000 1.223 349 P CA -0.246 62.869 63.100 0.025 0.000 0.784 349 P CB 0.802 32.510 31.700 0.014 0.000 0.923 350 E N 0.141 120.339 120.200 -0.003 0.000 2.070 350 E HA -0.101 4.248 4.350 -0.002 0.000 0.197 350 E C 0.040 176.637 176.600 -0.004 0.000 1.004 350 E CA 1.611 58.008 56.400 -0.006 0.000 0.805 350 E CB -0.058 29.634 29.700 -0.014 0.000 0.744 350 E HN 0.348 nan 8.360 nan 0.000 0.451 351 S N -0.223 115.470 115.700 -0.012 0.000 2.566 351 S HA 0.507 4.975 4.470 -0.002 0.000 0.298 351 S C -2.590 171.996 174.600 -0.023 0.000 1.083 351 S CA -1.451 56.740 58.200 -0.015 0.000 0.978 351 S CB 1.782 64.968 63.200 -0.023 0.000 1.073 351 S HN -0.074 nan 8.310 nan 0.000 0.491 352 P HA 0.159 nan 4.420 nan 0.000 0.268 352 P C -0.796 176.463 177.300 -0.068 0.000 1.208 352 P CA -0.261 62.822 63.100 -0.027 0.000 0.777 352 P CB 0.331 32.025 31.700 -0.009 0.000 0.875 353 N N 2.414 121.058 118.700 -0.092 0.000 2.444 353 N HA 0.115 4.854 4.740 -0.002 0.000 0.271 353 N C -0.240 175.112 175.510 -0.265 0.000 1.069 353 N CA 0.023 52.934 53.050 -0.230 0.000 0.965 353 N CB 0.374 38.697 38.487 -0.274 0.000 1.092 353 N HN 0.328 nan 8.380 nan 0.000 0.476 354 Q N 2.714 122.315 119.800 -0.330 0.000 2.368 354 Q HA 0.299 4.638 4.340 -0.002 0.000 0.263 354 Q C -0.987 174.828 176.000 -0.308 0.000 1.009 354 Q CA -0.477 55.204 55.803 -0.204 0.000 0.818 354 Q CB 0.569 29.244 28.738 -0.106 0.000 1.239 354 Q HN 0.470 nan 8.270 nan 0.000 0.464 360 N N 0.043 118.729 118.700 -0.023 0.000 4.875 360 N HA -0.261 4.478 4.740 -0.002 0.000 0.299 360 N C 0.869 176.351 175.510 -0.047 0.000 0.905 360 N CA 1.191 54.224 53.050 -0.028 0.000 1.035 360 N CB -1.092 37.383 38.487 -0.020 0.000 0.829 360 N HN 0.509 nan 8.380 nan 0.000 0.545 361 S N 0.006 115.680 115.700 -0.043 0.000 2.429 361 S HA -0.298 4.171 4.470 -0.002 0.000 0.263 361 S C 0.792 175.346 174.600 -0.076 0.000 1.084 361 S CA 2.796 60.964 58.200 -0.053 0.000 1.284 361 S CB -0.393 62.784 63.200 -0.038 0.000 1.192 361 S HN 0.671 nan 8.310 nan 0.000 0.436 362 Q N 0.789 120.553 119.800 -0.061 0.000 2.260 362 Q HA 0.261 4.600 4.340 -0.002 0.000 0.242 362 Q C -0.396 175.560 176.000 -0.073 0.000 0.932 362 Q CA 0.133 55.895 55.803 -0.069 0.000 0.891 362 Q CB 0.550 29.265 28.738 -0.038 0.000 1.222 362 Q HN 0.450 nan 8.270 nan 0.000 0.453 363 E N 0.867 121.015 120.200 -0.086 0.000 2.320 363 E HA -0.226 4.123 4.350 -0.002 0.000 0.234 363 E C -0.901 175.648 176.600 -0.084 0.000 1.183 363 E CA 0.989 57.356 56.400 -0.054 0.000 0.713 363 E CB -2.196 27.500 29.700 -0.007 0.000 1.226 363 E HN 0.592 nan 8.360 nan 0.000 0.382 364 A N 0.135 122.831 122.820 -0.208 0.000 2.610 364 A HA 0.307 4.625 4.320 -0.002 0.000 0.286 364 A C 0.345 177.826 177.584 -0.171 0.000 1.306 364 A CA -0.162 51.775 52.037 -0.168 0.000 0.942 364 A CB 0.095 18.994 19.000 -0.168 0.000 1.112 364 A HN 0.380 nan 8.150 nan 0.000 0.527 365 H N -0.714 118.370 119.070 0.024 0.000 2.885 365 H HA 0.641 5.196 4.556 -0.002 0.000 0.263 365 H C -0.135 175.221 175.328 0.046 0.000 1.564 365 H CA -0.514 55.554 56.048 0.034 0.000 1.632 365 H CB 0.727 30.512 29.762 0.038 0.000 1.650 365 H HN 0.362 nan 8.280 nan 0.000 0.928 366 E N -0.580 119.754 120.200 0.223 0.000 2.429 366 E HA 0.526 4.874 4.350 -0.002 0.000 0.276 366 E C -1.120 175.540 176.600 0.101 0.000 0.953 366 E CA -1.037 55.444 56.400 0.134 0.000 0.787 366 E CB 2.760 32.527 29.700 0.111 0.000 1.307 366 E HN 0.625 nan 8.360 nan 0.000 0.458 367 A N 1.422 124.288 122.820 0.076 0.000 2.292 367 A HA 0.408 4.726 4.320 -0.002 0.000 0.265 367 A C 0.039 177.648 177.584 0.041 0.000 1.133 367 A CA -0.208 51.863 52.037 0.056 0.000 0.807 367 A CB 0.115 19.139 19.000 0.039 0.000 1.102 367 A HN 0.522 nan 8.150 nan 0.000 0.502 368 I N 0.850 121.456 120.570 0.059 0.000 2.322 368 I HA 0.365 4.534 4.170 -0.002 0.000 0.292 368 I C 0.504 176.630 176.117 0.015 0.000 1.060 368 I CA 0.088 61.424 61.300 0.061 0.000 1.309 368 I CB 0.035 38.099 38.000 0.107 0.000 1.415 368 I HN 0.774 nan 8.210 nan 0.000 0.492 369 R N 7.124 127.567 120.500 -0.094 0.000 2.739 369 R HA 0.646 4.985 4.340 -0.002 0.000 0.271 369 R C -3.143 172.985 176.300 -0.288 0.000 1.010 369 R CA -1.920 53.968 56.100 -0.353 0.000 0.897 369 R CB 1.462 31.283 30.300 -0.798 0.000 1.236 369 R HN 0.121 nan 8.270 nan 0.000 0.466 370 P HA 0.038 nan 4.420 nan 0.000 0.270 370 P C -0.230 177.051 177.300 -0.032 0.000 1.223 370 P CA -0.228 62.842 63.100 -0.050 0.000 0.785 370 P CB 1.155 32.868 31.700 0.022 0.000 0.923 371 S N -0.558 115.240 115.700 0.164 0.000 2.461 371 S HA -0.024 4.445 4.470 -0.002 0.000 0.228 371 S C 0.586 175.259 174.600 0.121 0.000 1.005 371 S CA 0.948 59.220 58.200 0.120 0.000 0.942 371 S CB -0.259 63.038 63.200 0.161 0.000 0.776 371 S HN 0.613 nan 8.310 nan 0.000 0.514 372 D N 0.345 120.863 120.400 0.196 0.000 2.616 372 D HA 0.197 4.835 4.640 -0.002 0.000 0.238 372 D C 0.595 177.065 176.300 0.285 0.000 1.354 372 D CA -0.269 53.854 54.000 0.205 0.000 0.970 372 D CB 1.592 42.511 40.800 0.197 0.000 1.369 372 D HN -0.111 nan 8.370 nan 0.000 0.585 373 V N 3.342 123.422 119.914 0.277 0.000 2.828 373 V HA -0.154 3.965 4.120 -0.002 0.000 0.260 373 V C 1.780 178.106 176.094 0.387 0.000 1.101 373 V CA 1.079 63.582 62.300 0.337 0.000 1.123 373 V CB -0.473 31.471 31.823 0.200 0.000 0.704 373 V HN 0.548 nan 8.190 nan 0.000 0.493 374 N N -0.054 118.841 118.700 0.325 0.000 2.461 374 N HA 0.052 4.791 4.740 -0.002 0.000 0.188 374 N C 0.245 175.889 175.510 0.222 0.000 1.134 374 N CA 0.268 53.508 53.050 0.317 0.000 0.878 374 N CB 0.719 39.365 38.487 0.265 0.000 0.972 374 N HN 0.351 nan 8.380 nan 0.000 0.456 375 V N 2.895 122.938 119.914 0.215 0.000 2.350 375 V HA 0.246 4.365 4.120 -0.002 0.000 0.276 375 V C 0.292 176.402 176.094 0.025 0.000 1.028 375 V CA -0.404 61.953 62.300 0.095 0.000 0.860 375 V CB 1.305 33.179 31.823 0.085 0.000 0.990 375 V HN 0.056 nan 8.190 nan 0.000 0.453 376 M N 3.065 122.598 119.600 -0.113 0.000 2.288 376 M HA 0.411 4.889 4.480 -0.002 0.000 0.334 376 M C 1.457 177.617 176.300 -0.233 0.000 1.150 376 M CA -0.337 54.813 55.300 -0.251 0.000 1.118 376 M CB 0.976 33.429 32.600 -0.244 0.000 1.501 376 M HN 0.668 nan 8.290 nan 0.000 0.462 377 A N 2.069 124.796 122.820 -0.154 0.000 1.958 377 A HA -0.185 4.133 4.320 -0.002 0.000 0.221 377 A C 1.649 179.124 177.584 -0.181 0.000 1.178 377 A CA 1.963 53.938 52.037 -0.104 0.000 0.642 377 A CB -0.592 18.440 19.000 0.054 0.000 0.816 377 A HN 0.877 nan 8.150 nan 0.000 0.453 378 E N -0.407 119.704 120.200 -0.148 0.000 2.478 378 E HA -0.013 4.336 4.350 -0.002 0.000 0.198 378 E C 1.667 178.188 176.600 -0.132 0.000 1.046 378 E CA 0.812 57.142 56.400 -0.116 0.000 0.870 378 E CB -0.086 29.562 29.700 -0.088 0.000 0.818 378 E HN 0.488 nan 8.360 nan 0.000 0.527 379 S N -0.256 115.334 115.700 -0.182 0.000 2.557 379 S HA 0.185 4.654 4.470 -0.002 0.000 0.223 379 S C 0.254 174.713 174.600 -0.235 0.000 0.969 379 S CA -0.392 57.709 58.200 -0.166 0.000 0.927 379 S CB 0.014 63.133 63.200 -0.135 0.000 0.806 379 S HN 0.098 nan 8.310 nan 0.000 0.489 380 L N 2.778 123.797 121.223 -0.341 0.000 2.418 380 L HA 0.221 4.559 4.340 -0.002 0.000 0.274 380 L C 1.192 177.958 176.870 -0.173 0.000 1.135 380 L CA -0.325 54.248 54.840 -0.444 0.000 0.870 380 L CB 0.805 42.516 42.059 -0.580 0.000 1.154 380 L HN 0.230 nan 8.230 nan 0.000 0.462 381 K N 1.846 122.219 120.400 -0.046 0.000 1.968 381 K HA -0.140 4.179 4.320 -0.002 0.000 0.215 381 K C 0.652 177.266 176.600 0.023 0.000 1.040 381 K CA 1.351 57.648 56.287 0.016 0.000 0.959 381 K CB -0.061 32.479 32.500 0.067 0.000 0.740 381 K HN 0.497 nan 8.250 nan 0.000 0.443 382 D N 0.366 120.807 120.400 0.068 0.000 2.519 382 D HA 0.042 4.681 4.640 -0.002 0.000 0.238 382 D C -0.679 175.651 176.300 0.050 0.000 1.192 382 D CA 0.117 54.145 54.000 0.047 0.000 0.835 382 D CB 0.142 40.967 40.800 0.041 0.000 0.975 382 D HN 0.000 nan 8.370 nan 0.000 0.490 383 M N 1.233 120.851 119.600 0.031 0.000 2.436 383 M HA 0.239 4.717 4.480 -0.002 0.000 0.331 383 M C 0.226 176.525 176.300 -0.001 0.000 1.135 383 M CA -0.830 54.483 55.300 0.022 0.000 0.987 383 M CB 1.733 34.334 32.600 0.002 0.000 1.687 383 M HN 0.074 nan 8.290 nan 0.000 0.445 384 E N 1.835 122.037 120.200 0.002 0.000 2.345 384 E HA 0.390 4.739 4.350 -0.002 0.000 0.259 384 E C 0.539 177.140 176.600 0.002 0.000 1.117 384 E CA -0.079 56.318 56.400 -0.004 0.000 0.913 384 E CB 0.573 30.265 29.700 -0.013 0.000 1.057 384 E HN 0.684 nan 8.360 nan 0.000 0.432 385 A N 2.679 125.504 122.820 0.008 0.000 1.909 385 A HA -0.308 4.011 4.320 -0.002 0.000 0.221 385 A C 1.562 179.186 177.584 0.066 0.000 1.223 385 A CA 2.452 54.507 52.037 0.030 0.000 0.658 385 A CB -0.794 18.226 19.000 0.033 0.000 0.831 385 A HN 0.702 nan 8.150 nan 0.000 0.462 386 D N -0.550 119.879 120.400 0.049 0.000 2.224 386 D HA 0.091 4.730 4.640 -0.002 0.000 0.205 386 D C 2.103 178.448 176.300 0.074 0.000 0.965 386 D CA 1.233 55.283 54.000 0.083 0.000 0.852 386 D CB -0.388 40.300 40.800 -0.187 0.000 0.947 386 D HN 0.493 nan 8.370 nan 0.000 0.494 387 A N 0.667 123.502 122.820 0.026 0.000 1.929 387 A HA -0.177 4.142 4.320 -0.002 0.000 0.216 387 A C 2.100 179.753 177.584 0.115 0.000 1.176 387 A CA 1.042 53.114 52.037 0.058 0.000 0.628 387 A CB -0.422 18.599 19.000 0.036 0.000 0.816 387 A HN 0.165 nan 8.150 nan 0.000 0.444 388 Q N -0.690 119.158 119.800 0.079 0.000 2.079 388 Q HA -0.177 4.161 4.340 -0.002 0.000 0.200 388 Q C 2.108 178.206 176.000 0.163 0.000 0.974 388 Q CA 1.687 57.533 55.803 0.072 0.000 0.840 388 Q CB -0.168 28.575 28.738 0.008 0.000 0.898 388 Q HN 0.616 nan 8.270 nan 0.000 0.430 389 K N 0.684 121.189 120.400 0.176 0.000 2.147 389 K HA -0.166 4.153 4.320 -0.002 0.000 0.205 389 K C 1.849 178.591 176.600 0.237 0.000 1.049 389 K CA 0.690 57.097 56.287 0.200 0.000 0.936 389 K CB -0.100 32.549 32.500 0.247 0.000 0.722 389 K HN 0.072 nan 8.250 nan 0.000 0.446 390 L N -0.164 121.241 121.223 0.303 0.000 2.109 390 L HA -0.094 4.245 4.340 -0.002 0.000 0.207 390 L C 1.975 178.992 176.870 0.245 0.000 1.086 390 L CA 1.493 56.500 54.840 0.279 0.000 0.760 390 L CB -0.598 41.629 42.059 0.280 0.000 0.910 390 L HN 0.267 nan 8.230 nan 0.000 0.437 391 Y N 0.177 120.559 120.300 0.137 0.000 2.145 391 Y HA -0.325 4.224 4.550 -0.002 0.000 0.286 391 Y C 2.780 178.792 175.900 0.188 0.000 1.145 391 Y CA 2.312 60.494 58.100 0.137 0.000 1.148 391 Y CB -0.319 38.171 38.460 0.051 0.000 0.981 391 Y HN 0.415 nan 8.280 nan 0.000 0.507 392 Q N -0.176 119.771 119.800 0.245 0.000 2.077 392 Q HA -0.273 4.066 4.340 -0.002 0.000 0.206 392 Q C 2.292 178.427 176.000 0.226 0.000 0.989 392 Q CA 2.203 58.118 55.803 0.188 0.000 0.853 392 Q CB -0.476 28.349 28.738 0.145 0.000 0.907 392 Q HN 0.581 nan 8.270 nan 0.000 0.418 393 L N 0.554 121.899 121.223 0.204 0.000 2.042 393 L HA -0.188 4.151 4.340 -0.002 0.000 0.210 393 L C 2.089 179.177 176.870 0.364 0.000 1.076 393 L CA 1.683 56.672 54.840 0.247 0.000 0.749 393 L CB -0.334 41.829 42.059 0.173 0.000 0.893 393 L HN 0.350 nan 8.230 nan 0.000 0.432 394 I N -2.117 118.631 120.570 0.297 0.000 2.252 394 I HA -0.301 3.868 4.170 -0.002 0.000 0.245 394 I C 2.271 178.475 176.117 0.146 0.000 1.102 394 I CA 1.663 63.146 61.300 0.305 0.000 1.385 394 I CB -0.504 37.583 38.000 0.145 0.000 1.064 394 I HN 0.497 nan 8.210 nan 0.000 0.414 395 W N 2.269 123.463 121.300 -0.177 0.000 2.354 395 W HA -0.196 4.463 4.660 -0.002 0.000 0.315 395 W C 2.744 179.267 176.519 0.006 0.000 1.206 395 W CA 1.494 58.739 57.345 -0.166 0.000 1.290 395 W CB -0.167 29.102 29.460 -0.319 0.000 1.152 395 W HN -0.117 nan 8.180 nan 0.000 0.489 396 R N -0.296 120.399 120.500 0.324 0.000 2.091 396 R HA -0.249 4.090 4.340 -0.002 0.000 0.238 396 R C 2.180 178.451 176.300 -0.048 0.000 1.136 396 R CA 1.949 58.144 56.100 0.157 0.000 0.959 396 R CB -0.808 29.654 30.300 0.271 0.000 0.856 396 R HN 0.217 nan 8.270 nan 0.000 0.437 397 Q N 0.228 119.994 119.800 -0.056 0.000 2.084 397 Q HA -0.173 4.166 4.340 -0.002 0.000 0.202 397 Q C 1.710 177.545 176.000 -0.274 0.000 0.978 397 Q CA 1.564 57.197 55.803 -0.282 0.000 0.844 397 Q CB -0.296 27.977 28.738 -0.775 0.000 0.898 397 Q HN 0.282 nan 8.270 nan 0.000 0.426 398 F N -0.498 119.238 119.950 -0.357 0.000 2.075 398 F HA -0.168 4.358 4.527 -0.002 0.000 0.297 398 F C 1.851 177.443 175.800 -0.346 0.000 1.113 398 F CA 1.475 59.271 58.000 -0.340 0.000 1.218 398 F CB -0.695 38.116 39.000 -0.314 0.000 0.984 398 F HN -0.038 nan 8.300 nan 0.000 0.472 399 V N 0.747 120.261 119.914 -0.667 0.000 2.295 399 V HA -0.306 3.812 4.120 -0.002 0.000 0.246 399 V C 2.792 178.643 176.094 -0.404 0.000 1.049 399 V CA 1.908 63.784 62.300 -0.708 0.000 1.024 399 V CB -1.694 29.626 31.823 -0.838 0.000 0.648 399 V HN 0.504 nan 8.190 nan 0.000 0.447 400 A N 0.198 122.859 122.820 -0.265 0.000 1.902 400 A HA -0.288 4.030 4.320 -0.002 0.000 0.217 400 A C 2.417 179.925 177.584 -0.126 0.000 1.181 400 A CA 2.037 54.031 52.037 -0.072 0.000 0.623 400 A CB -1.199 17.866 19.000 0.109 0.000 0.818 400 A HN 0.833 nan 8.150 nan 0.000 0.443 401 C N -1.716 117.438 119.300 -0.244 0.000 2.409 401 C HA -0.023 4.436 4.460 -0.002 0.000 0.288 401 C C 1.689 176.652 174.990 -0.044 0.000 1.395 401 C CA 1.109 60.008 59.018 -0.198 0.000 1.792 401 C CB -1.068 26.462 27.740 -0.351 0.000 1.847 401 C HN 0.541 nan 8.230 nan 0.000 0.534 402 Q N 0.094 119.808 119.800 -0.144 0.000 2.188 402 Q HA 0.446 4.784 4.340 -0.002 0.000 0.212 402 Q C 0.165 176.150 176.000 -0.024 0.000 0.846 402 Q CA 0.265 56.013 55.803 -0.092 0.000 0.989 402 Q CB 0.371 28.988 28.738 -0.202 0.000 1.114 402 Q HN 0.761 nan 8.270 nan 0.000 0.488 403 M N 0.156 119.769 119.600 0.021 0.000 2.706 403 M HA 0.278 4.756 4.480 -0.002 0.000 0.304 403 M C 0.587 176.978 176.300 0.152 0.000 1.217 403 M CA -0.592 54.776 55.300 0.113 0.000 0.922 403 M CB 1.468 34.150 32.600 0.136 0.000 1.637 403 M HN -0.070 nan 8.290 nan 0.000 0.492 404 T N -1.094 113.580 114.554 0.200 0.000 2.813 404 T HA 0.365 4.713 4.350 -0.002 0.000 0.297 404 T C -2.615 172.260 174.700 0.292 0.000 1.036 404 T CA -1.391 60.831 62.100 0.202 0.000 1.044 404 T CB -0.066 68.929 68.868 0.212 0.000 0.993 404 T HN 0.261 nan 8.240 nan 0.000 0.535 405 P HA 0.422 nan 4.420 nan 0.000 0.274 405 P C -0.849 176.654 177.300 0.338 0.000 1.237 405 P CA -0.510 62.798 63.100 0.347 0.000 0.793 405 P CB 0.290 32.116 31.700 0.210 0.000 0.977 406 A N 2.372 125.385 122.820 0.322 0.000 2.316 406 A HA 0.430 4.749 4.320 -0.002 0.000 0.284 406 A C -0.144 177.472 177.584 0.054 0.000 1.115 406 A CA -0.312 51.734 52.037 0.014 0.000 0.812 406 A CB 0.223 19.129 19.000 -0.157 0.000 1.064 406 A HN 0.415 nan 8.150 nan 0.000 0.489 407 K N 0.905 121.245 120.400 -0.100 0.000 2.221 407 K HA 0.599 4.918 4.320 -0.002 0.000 0.258 407 K C -1.784 174.641 176.600 -0.291 0.000 0.944 407 K CA -0.240 56.026 56.287 -0.034 0.000 0.823 407 K CB 1.749 34.293 32.500 0.073 0.000 1.113 407 K HN 0.674 nan 8.250 nan 0.000 0.431 408 Y N -0.137 120.199 120.300 0.060 0.000 2.581 408 Y HA 0.261 4.810 4.550 -0.002 0.000 0.345 408 Y C -0.523 175.398 175.900 0.035 0.000 1.036 408 Y CA -1.141 56.984 58.100 0.040 0.000 1.042 408 Y CB 1.767 40.246 38.460 0.033 0.000 1.289 408 Y HN 0.441 nan 8.280 nan 0.000 0.471 409 D N 1.210 121.727 120.400 0.194 0.000 2.461 409 D HA 0.297 4.936 4.640 -0.002 0.000 0.240 409 D C -0.966 175.397 176.300 0.105 0.000 1.094 409 D CA -0.219 53.850 54.000 0.116 0.000 0.868 409 D CB 1.534 42.379 40.800 0.073 0.000 1.062 409 D HN 0.364 nan 8.370 nan 0.000 0.530 410 S N 1.060 116.812 115.700 0.087 0.000 2.537 410 S HA 0.464 4.933 4.470 -0.002 0.000 0.275 410 S C 0.333 174.957 174.600 0.040 0.000 1.272 410 S CA -0.325 57.907 58.200 0.054 0.000 1.050 410 S CB 1.225 64.446 63.200 0.034 0.000 0.961 410 S HN 0.251 nan 8.310 nan 0.000 0.496 411 T N 2.715 117.289 114.554 0.033 0.000 2.856 411 T HA 0.573 4.922 4.350 -0.002 0.000 0.283 411 T C -0.486 174.228 174.700 0.024 0.000 1.008 411 T CA -0.565 61.552 62.100 0.028 0.000 0.997 411 T CB 1.588 70.473 68.868 0.029 0.000 0.992 411 T HN 0.464 nan 8.240 nan 0.000 0.454 412 T N 3.400 117.967 114.554 0.023 0.000 2.890 412 T HA 0.466 4.815 4.350 -0.002 0.000 0.295 412 T C -0.625 174.089 174.700 0.023 0.000 0.993 412 T CA -0.525 61.590 62.100 0.024 0.000 0.979 412 T CB 0.464 69.345 68.868 0.022 0.000 0.967 412 T HN 0.349 nan 8.240 nan 0.000 0.441 413 L N 3.691 124.930 121.223 0.027 0.000 2.280 413 L HA 0.455 4.793 4.340 -0.002 0.000 0.287 413 L C 0.262 177.151 176.870 0.032 0.000 1.023 413 L CA -0.598 54.259 54.840 0.028 0.000 0.819 413 L CB 1.237 43.314 42.059 0.030 0.000 1.212 413 L HN 0.586 nan 8.230 nan 0.000 0.420 414 T N 2.769 117.338 114.554 0.024 0.000 2.799 414 T HA 0.540 4.888 4.350 -0.002 0.000 0.286 414 T C -0.092 174.624 174.700 0.027 0.000 0.973 414 T CA -0.429 61.684 62.100 0.021 0.000 1.035 414 T CB 2.016 70.884 68.868 -0.001 0.000 0.932 414 T HN 0.155 nan 8.240 nan 0.000 0.469 415 V N 2.018 121.956 119.914 0.040 0.000 2.680 415 V HA 0.815 4.934 4.120 -0.002 0.000 0.309 415 V C 0.493 176.603 176.094 0.027 0.000 1.052 415 V CA -0.839 61.492 62.300 0.053 0.000 0.908 415 V CB 2.216 34.102 31.823 0.106 0.000 1.001 415 V HN 1.054 nan 8.190 nan 0.000 0.431 416 G N 2.070 110.871 108.800 0.002 0.000 2.416 416 G HA2 0.736 4.695 3.960 -0.002 0.000 0.329 416 G HA3 0.736 4.695 3.960 -0.002 0.000 0.329 416 G C -0.743 174.076 174.900 -0.134 0.000 1.173 416 G CA -0.344 44.730 45.100 -0.044 0.000 0.929 416 G HN 1.229 nan 8.290 nan 0.000 0.475 417 A N 1.543 124.243 122.820 -0.200 0.000 2.679 417 A HA 0.773 5.092 4.320 -0.002 0.000 0.288 417 A C 0.767 178.264 177.584 -0.146 0.000 1.160 417 A CA 0.585 52.377 52.037 -0.408 0.000 0.763 417 A CB 0.336 18.661 19.000 -1.124 0.000 1.270 417 A HN 2.578 nan 8.150 nan 0.000 0.417 418 G N 1.951 110.697 108.800 -0.090 0.000 2.591 418 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.298 418 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.298 418 G C 0.416 175.302 174.900 -0.024 0.000 1.195 418 G CA 0.726 45.817 45.100 -0.015 0.000 0.989 418 G HN 0.646 nan 8.290 nan 0.000 0.551 419 D N 0.848 121.217 120.400 -0.051 0.000 2.340 419 D HA 0.280 4.919 4.640 -0.002 0.000 0.220 419 D C 0.677 176.783 176.300 -0.323 0.000 1.039 419 D CA 0.397 54.273 54.000 -0.207 0.000 0.866 419 D CB 0.018 40.635 40.800 -0.305 0.000 0.913 419 D HN 0.165 nan 8.370 nan 0.000 0.523 420 F N 0.429 120.303 119.950 -0.126 0.000 2.408 420 F HA 0.432 4.958 4.527 -0.002 0.000 0.325 420 F C 1.023 176.754 175.800 -0.115 0.000 1.082 420 F CA -0.655 57.263 58.000 -0.138 0.000 1.032 420 F CB 1.272 40.141 39.000 -0.218 0.000 1.259 420 F HN -0.530 nan 8.300 nan 0.000 0.503 421 R N 1.438 122.025 120.500 0.145 0.000 2.574 421 R HA 0.695 5.033 4.340 -0.002 0.000 0.288 421 R C -1.984 174.386 176.300 0.117 0.000 1.004 421 R CA -0.836 55.309 56.100 0.075 0.000 0.895 421 R CB 1.867 32.169 30.300 0.002 0.000 1.191 421 R HN 0.472 nan 8.270 nan 0.000 0.444 422 L N 2.648 123.923 121.223 0.087 0.000 2.350 422 L HA 0.614 4.953 4.340 -0.002 0.000 0.260 422 L C -0.717 176.207 176.870 0.089 0.000 1.015 422 L CA -0.733 54.167 54.840 0.100 0.000 0.821 422 L CB 1.836 43.957 42.059 0.103 0.000 1.370 422 L HN 0.570 nan 8.230 nan 0.000 0.416 423 K N 0.606 121.061 120.400 0.091 0.000 2.512 423 K HA 1.016 5.335 4.320 -0.002 0.000 0.263 423 K C -1.693 174.944 176.600 0.063 0.000 0.966 423 K CA -0.910 55.421 56.287 0.073 0.000 0.851 423 K CB 2.552 35.096 32.500 0.075 0.000 1.395 423 K HN 0.650 nan 8.250 nan 0.000 0.440 424 A N 2.290 125.140 122.820 0.050 0.000 2.398 424 A HA 0.600 4.918 4.320 -0.002 0.000 0.301 424 A C -1.128 176.476 177.584 0.034 0.000 1.041 424 A CA -0.998 51.064 52.037 0.041 0.000 0.711 424 A CB 1.252 20.273 19.000 0.035 0.000 1.240 424 A HN 0.730 nan 8.150 nan 0.000 0.420 425 R N 0.761 121.279 120.500 0.029 0.000 2.720 425 R HA 0.785 5.124 4.340 -0.002 0.000 0.272 425 R C -0.014 176.297 176.300 0.019 0.000 0.991 425 R CA -0.571 55.542 56.100 0.023 0.000 1.010 425 R CB 2.321 32.632 30.300 0.018 0.000 1.141 425 R HN 0.918 nan 8.270 nan 0.000 0.494 426 G N 0.615 109.426 108.800 0.018 0.000 2.704 426 G HA2 0.547 4.506 3.960 -0.002 0.000 0.293 426 G HA3 0.547 4.506 3.960 -0.002 0.000 0.293 426 G C -1.639 173.275 174.900 0.024 0.000 1.421 426 G CA -0.624 44.488 45.100 0.021 0.000 0.870 426 G HN 0.432 nan 8.290 nan 0.000 0.492 427 R N 0.164 120.684 120.500 0.033 0.000 2.626 427 R HA 0.643 4.982 4.340 -0.002 0.000 0.274 427 R C -2.037 174.326 176.300 0.106 0.000 1.031 427 R CA -0.780 55.355 56.100 0.060 0.000 0.898 427 R CB 2.184 32.488 30.300 0.006 0.000 1.222 427 R HN 0.557 nan 8.270 nan 0.000 0.455 428 I N 4.314 124.974 120.570 0.149 0.000 2.466 428 I HA 0.316 4.485 4.170 -0.002 0.000 0.289 428 I C -1.498 174.718 176.117 0.165 0.000 1.026 428 I CA -1.001 60.379 61.300 0.132 0.000 1.078 428 I CB 1.662 39.708 38.000 0.075 0.000 1.249 428 I HN 0.641 nan 8.210 nan 0.000 0.429 429 L N 8.301 129.589 121.223 0.108 0.000 2.410 429 L HA 0.425 4.764 4.340 -0.002 0.000 0.273 429 L C 0.735 177.542 176.870 -0.105 0.000 1.152 429 L CA 0.679 55.454 54.840 -0.108 0.000 0.855 429 L CB 0.171 42.147 42.059 -0.138 0.000 1.129 429 L HN 0.662 nan 8.230 nan 0.000 0.463 430 R N 4.091 124.498 120.500 -0.155 0.000 2.287 430 R HA 0.268 4.607 4.340 -0.002 0.000 0.197 430 R C -0.919 175.404 176.300 0.038 0.000 0.900 430 R CA 0.268 56.345 56.100 -0.038 0.000 1.052 430 R CB 0.401 30.698 30.300 -0.005 0.000 1.117 430 R HN 0.579 nan 8.270 nan 0.000 0.568 431 F N 1.593 121.400 119.950 -0.238 0.000 2.651 431 F HA 0.148 4.674 4.527 -0.001 0.000 0.329 431 F C -0.238 175.405 175.800 -0.262 0.000 1.186 431 F CA -1.577 56.297 58.000 -0.211 0.000 1.046 431 F CB 1.217 40.099 39.000 -0.197 0.000 1.296 431 F HN -0.075 nan 8.300 nan 0.000 0.497 432 D N 3.013 122.943 120.400 -0.784 0.000 2.219 432 D HA 0.176 4.814 4.640 -0.002 0.000 0.205 432 D C 1.599 177.422 176.300 -0.794 0.000 0.970 432 D CA 1.254 54.845 54.000 -0.682 0.000 0.851 432 D CB -0.509 40.032 40.800 -0.431 0.000 0.943 432 D HN 0.966 nan 8.370 nan 0.000 0.488 433 G N 1.257 109.285 108.800 -1.287 0.000 2.627 433 G HA2 -0.400 3.558 3.960 -0.002 0.000 0.312 433 G HA3 -0.400 3.558 3.960 -0.002 0.000 0.312 433 G C 1.080 175.866 174.900 -0.190 0.000 1.299 433 G CA 1.181 45.922 45.100 -0.599 0.000 0.989 433 G HN 0.480 nan 8.290 nan 0.000 0.547 434 W N 0.773 122.013 121.300 -0.100 0.000 2.341 434 W HA -0.131 4.528 4.660 -0.002 0.000 0.283 434 W C 2.133 178.555 176.519 -0.163 0.000 1.215 434 W CA 3.144 60.416 57.345 -0.121 0.000 1.211 434 W CB -1.908 27.504 29.460 -0.080 0.000 1.131 434 W HN 0.993 nan 8.180 nan 0.000 0.552 435 T N -0.637 113.233 114.554 -1.140 0.000 3.098 435 T HA -0.127 4.222 4.350 -0.002 0.000 0.266 435 T C 1.598 175.992 174.700 -0.510 0.000 1.145 435 T CA 1.431 62.922 62.100 -1.015 0.000 1.092 435 T CB -0.313 67.944 68.868 -1.018 0.000 0.908 435 T HN 0.032 nan 8.240 nan 0.000 0.526 436 K N 2.156 122.282 120.400 -0.457 0.000 2.147 436 K HA -0.018 4.301 4.320 -0.002 0.000 0.205 436 K C 2.017 178.412 176.600 -0.341 0.000 1.049 436 K CA 1.511 57.553 56.287 -0.408 0.000 0.936 436 K CB -0.863 31.283 32.500 -0.591 0.000 0.722 436 K HN 0.506 nan 8.250 nan 0.000 0.446 437 V N -1.264 118.440 119.914 -0.349 0.000 3.573 437 V HA 0.229 4.347 4.120 -0.002 0.000 0.270 437 V C 0.539 176.658 176.094 0.041 0.000 1.221 437 V CA -0.079 62.164 62.300 -0.096 0.000 1.163 437 V CB -0.514 31.266 31.823 -0.072 0.000 0.847 437 V HN 0.010 nan 8.190 nan 0.000 0.468 438 M N 0.845 120.416 119.600 -0.049 0.000 2.528 438 M HA 0.590 5.069 4.480 -0.002 0.000 0.318 438 M C -2.378 173.912 176.300 -0.018 0.000 1.195 438 M CA -2.460 52.835 55.300 -0.008 0.000 1.000 438 M CB 0.444 33.007 32.600 -0.062 0.000 1.615 438 M HN -0.013 nan 8.290 nan 0.000 0.469 439 P HA 0.090 nan 4.420 nan 0.000 0.267 439 P C -0.794 176.492 177.300 -0.024 0.000 1.201 439 P CA -0.071 63.032 63.100 0.005 0.000 0.775 439 P CB 0.298 32.007 31.700 0.015 0.000 0.854 440 A N 3.049 125.858 122.820 -0.018 0.000 2.511 440 A HA 0.140 4.459 4.320 -0.002 0.000 0.242 440 A C 0.488 178.056 177.584 -0.027 0.000 1.069 440 A CA -0.259 51.760 52.037 -0.029 0.000 0.763 440 A CB -0.487 18.504 19.000 -0.016 0.000 1.001 440 A HN 0.455 nan 8.150 nan 0.000 0.498 450 L N 6.378 127.614 121.223 0.021 0.000 2.334 450 L HA 0.757 5.095 4.340 -0.002 0.000 0.272 450 L C -1.695 175.185 176.870 0.015 0.000 1.020 450 L CA -1.609 53.242 54.840 0.018 0.000 0.812 450 L CB 1.111 43.182 42.059 0.020 0.000 1.264 450 L HN 0.356 nan 8.230 nan 0.000 0.439 451 P HA 0.163 nan 4.420 nan 0.000 0.274 451 P C -1.027 176.280 177.300 0.011 0.000 1.260 451 P CA -0.538 62.568 63.100 0.010 0.000 0.793 451 P CB 0.630 32.333 31.700 0.006 0.000 1.048 452 A N 0.446 123.272 122.820 0.010 0.000 2.309 452 A HA 0.549 4.867 4.320 -0.002 0.000 0.290 452 A C 0.056 177.646 177.584 0.010 0.000 1.206 452 A CA -0.329 51.714 52.037 0.010 0.000 0.850 452 A CB -0.315 18.690 19.000 0.009 0.000 1.118 452 A HN 0.452 nan 8.150 nan 0.000 0.523 453 V N 0.740 120.661 119.914 0.012 0.000 2.891 453 V HA 0.527 4.646 4.120 -0.002 0.000 0.304 453 V C -0.840 175.262 176.094 0.013 0.000 1.171 453 V CA -1.141 61.166 62.300 0.013 0.000 0.943 453 V CB 1.253 33.085 31.823 0.016 0.000 1.037 453 V HN 0.874 nan 8.190 nan 0.000 0.427 454 N N 1.787 120.495 118.700 0.013 0.000 2.466 454 N HA 0.426 5.165 4.740 -0.002 0.000 0.294 454 N C -0.777 174.741 175.510 0.013 0.000 1.129 454 N CA -1.058 51.999 53.050 0.012 0.000 0.931 454 N CB 1.949 40.441 38.487 0.010 0.000 1.193 454 N HN 0.871 nan 8.380 nan 0.000 0.500 455 K N 0.703 121.110 120.400 0.011 0.000 2.472 455 K HA 0.002 4.321 4.320 -0.002 0.000 0.280 455 K C 0.711 177.318 176.600 0.011 0.000 1.028 455 K CA 0.897 57.190 56.287 0.011 0.000 1.045 455 K CB -0.126 32.378 32.500 0.007 0.000 0.902 455 K HN 0.814 nan 8.250 nan 0.000 0.478 456 G N 3.189 111.997 108.800 0.013 0.000 2.179 456 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.220 456 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.220 456 G C -0.440 174.471 174.900 0.017 0.000 0.990 456 G CA 0.031 45.139 45.100 0.013 0.000 0.646 456 G HN 0.728 nan 8.290 nan 0.000 0.517 457 D N 1.062 121.474 120.400 0.020 0.000 2.341 457 D HA 0.561 5.200 4.640 -0.002 0.000 0.245 457 D C 0.702 177.021 176.300 0.032 0.000 1.106 457 D CA 0.810 54.823 54.000 0.022 0.000 0.905 457 D CB 1.447 42.259 40.800 0.019 0.000 1.202 457 D HN 0.641 nan 8.370 nan 0.000 0.426 458 A N 2.303 125.142 122.820 0.032 0.000 2.301 458 A HA 0.523 4.842 4.320 -0.002 0.000 0.298 458 A C -0.158 177.450 177.584 0.040 0.000 1.185 458 A CA -0.539 51.525 52.037 0.045 0.000 0.830 458 A CB 0.298 19.321 19.000 0.038 0.000 1.112 458 A HN 0.510 nan 8.150 nan 0.000 0.508 459 L N 1.803 123.063 121.223 0.062 0.000 2.325 459 L HA 0.484 4.823 4.340 -0.002 0.000 0.278 459 L C 0.109 176.965 176.870 -0.024 0.000 1.023 459 L CA -0.521 54.328 54.840 0.015 0.000 0.811 459 L CB 2.087 44.158 42.059 0.019 0.000 1.249 459 L HN 0.647 nan 8.230 nan 0.000 0.431 460 T N 3.080 117.589 114.554 -0.075 0.000 2.795 460 T HA 0.365 4.714 4.350 -0.002 0.000 0.282 460 T C -0.319 174.256 174.700 -0.208 0.000 0.980 460 T CA -0.428 61.613 62.100 -0.098 0.000 1.012 460 T CB 1.436 70.269 68.868 -0.059 0.000 0.936 460 T HN 0.218 nan 8.240 nan 0.000 0.457 461 L N 5.025 126.081 121.223 -0.278 0.000 2.367 461 L HA 0.286 4.625 4.340 -0.002 0.000 0.275 461 L C 0.664 177.422 176.870 -0.187 0.000 1.129 461 L CA 0.540 55.159 54.840 -0.369 0.000 0.839 461 L CB 0.597 42.430 42.059 -0.376 0.000 1.133 461 L HN 0.561 nan 8.230 nan 0.000 0.453 462 V N 2.489 122.304 119.914 -0.165 0.000 3.151 462 V HA 0.369 4.488 4.120 -0.002 0.000 0.241 462 V C 0.085 176.132 176.094 -0.078 0.000 1.173 462 V CA 0.449 62.690 62.300 -0.098 0.000 1.154 462 V CB 0.114 31.890 31.823 -0.079 0.000 0.898 462 V HN 0.846 nan 8.190 nan 0.000 0.473 463 E N -0.615 119.532 120.200 -0.089 0.000 2.388 463 E HA 0.553 4.902 4.350 -0.002 0.000 0.280 463 E C -1.935 174.630 176.600 -0.059 0.000 1.019 463 E CA -0.412 55.953 56.400 -0.059 0.000 0.806 463 E CB 1.464 31.140 29.700 -0.039 0.000 1.246 463 E HN 0.125 nan 8.360 nan 0.000 0.443 464 L N 2.269 123.472 121.223 -0.034 0.000 2.365 464 L HA 0.708 5.046 4.340 -0.002 0.000 0.273 464 L C -0.783 176.091 176.870 0.007 0.000 1.000 464 L CA -0.699 54.130 54.840 -0.019 0.000 0.819 464 L CB 2.501 44.546 42.059 -0.023 0.000 1.284 464 L HN 0.607 nan 8.230 nan 0.000 0.418 465 T N 2.946 117.517 114.554 0.028 0.000 3.008 465 T HA 0.371 4.720 4.350 -0.002 0.000 0.328 465 T C -2.581 172.176 174.700 0.094 0.000 1.020 465 T CA -1.076 61.055 62.100 0.050 0.000 1.043 465 T CB 1.705 70.595 68.868 0.036 0.000 1.010 465 T HN 0.199 nan 8.240 nan 0.000 0.466 466 P HA 0.633 nan 4.420 nan 0.000 0.274 466 P C -1.290 176.137 177.300 0.212 0.000 1.237 466 P CA -0.517 62.731 63.100 0.248 0.000 0.793 466 P CB 0.713 32.583 31.700 0.283 0.000 0.977 467 A N 1.273 124.207 122.820 0.191 0.000 2.465 467 A HA 0.425 4.743 4.320 -0.002 0.000 0.292 467 A C -1.157 175.981 177.584 -0.743 0.000 1.041 467 A CA -0.535 51.365 52.037 -0.227 0.000 0.718 467 A CB 1.167 20.055 19.000 -0.187 0.000 1.266 467 A HN 0.502 nan 8.150 nan 0.000 0.403 468 Q N 1.962 120.965 119.800 -1.327 0.000 2.257 468 Q HA 0.606 4.945 4.340 -0.002 0.000 0.255 468 Q C -0.934 174.170 176.000 -1.493 0.000 0.920 468 Q CA -0.255 54.392 55.803 -1.926 0.000 0.927 468 Q CB 0.697 28.229 28.738 -2.011 0.000 1.229 468 Q HN 0.898 nan 8.270 nan 0.000 0.433 469 H N 1.754 119.951 119.070 -1.455 0.000 2.927 469 H HA 0.652 5.206 4.556 -0.002 0.000 0.316 469 H C -1.437 173.066 175.328 -1.376 0.000 1.403 469 H CA -0.460 54.922 56.048 -1.109 0.000 1.288 469 H CB 1.365 30.483 29.762 -1.072 0.000 1.944 469 H HN 0.505 nan 8.280 nan 0.000 0.629 470 F N -0.208 119.802 119.950 0.101 0.000 2.615 470 F HA 0.241 4.767 4.527 -0.002 0.000 0.312 470 F C -0.301 175.750 175.800 0.418 0.000 1.119 470 F CA -1.146 57.025 58.000 0.285 0.000 0.979 470 F CB 1.744 40.816 39.000 0.121 0.000 1.266 470 F HN 0.534 nan 8.300 nan 0.000 0.444 471 T N 0.657 115.543 114.554 0.554 0.000 2.908 471 T HA 0.234 4.583 4.350 -0.002 0.000 0.301 471 T C -0.114 174.864 174.700 0.463 0.000 1.019 471 T CA -0.699 61.635 62.100 0.390 0.000 1.152 471 T CB 0.391 69.453 68.868 0.324 0.000 0.966 471 T HN 0.328 nan 8.240 nan 0.000 0.540 472 K N 3.620 124.159 120.400 0.232 0.000 2.090 472 K HA 0.514 4.832 4.320 -0.002 0.000 0.249 472 K C -2.258 174.005 176.600 -0.562 0.000 0.995 472 K CA -2.534 53.761 56.287 0.013 0.000 0.914 472 K CB 0.597 33.082 32.500 -0.025 0.000 1.057 472 K HN 0.514 nan 8.250 nan 0.000 0.462 473 P HA 0.334 nan 4.420 nan 0.000 0.281 473 P C -2.498 174.400 177.300 -0.670 0.000 1.264 473 P CA -1.651 60.565 63.100 -1.475 0.000 0.824 473 P CB -0.369 30.785 31.700 -0.911 0.000 1.092 474 P HA 0.066 nan 4.420 nan 0.000 0.265 474 P C -0.227 176.895 177.300 -0.297 0.000 1.187 474 P CA 0.400 63.305 63.100 -0.325 0.000 0.766 474 P CB 0.008 31.552 31.700 -0.259 0.000 0.820 475 A N 3.838 126.499 122.820 -0.266 0.000 2.407 475 A HA 0.200 4.519 4.320 -0.002 0.000 0.248 475 A C 0.408 177.803 177.584 -0.315 0.000 1.082 475 A CA -0.242 51.651 52.037 -0.241 0.000 0.785 475 A CB 0.089 18.977 19.000 -0.186 0.000 1.020 475 A HN 0.485 nan 8.150 nan 0.000 0.489 476 R N 0.555 120.906 120.500 -0.250 0.000 2.490 476 R HA 0.282 4.621 4.340 -0.002 0.000 0.280 476 R C -0.936 175.273 176.300 -0.152 0.000 1.077 476 R CA -0.135 55.818 56.100 -0.246 0.000 1.065 476 R CB 0.336 30.492 30.300 -0.239 0.000 1.003 476 R HN 0.620 nan 8.270 nan 0.000 0.470 477 F N 0.673 120.638 119.950 0.025 0.000 2.545 477 F HA -0.029 4.497 4.527 -0.002 0.000 0.348 477 F C 1.424 177.343 175.800 0.198 0.000 1.163 477 F CA 0.512 58.577 58.000 0.107 0.000 1.331 477 F CB 0.543 39.614 39.000 0.119 0.000 1.138 477 F HN 0.463 nan 8.300 nan 0.000 0.602 478 S N 0.964 116.896 115.700 0.386 0.000 2.704 478 S HA 0.360 4.829 4.470 -0.002 0.000 0.305 478 S C 0.779 175.566 174.600 0.312 0.000 1.107 478 S CA -0.747 57.577 58.200 0.207 0.000 0.993 478 S CB 1.499 64.758 63.200 0.099 0.000 1.110 478 S HN 0.684 nan 8.310 nan 0.000 0.534 479 E N 0.818 121.100 120.200 0.137 0.000 2.033 479 E HA -0.221 4.128 4.350 -0.002 0.000 0.199 479 E C 2.317 179.031 176.600 0.190 0.000 1.011 479 E CA 1.688 58.245 56.400 0.260 0.000 0.815 479 E CB -0.546 29.197 29.700 0.072 0.000 0.755 479 E HN 0.798 nan 8.360 nan 0.000 0.451 480 A N 1.194 124.067 122.820 0.088 0.000 1.902 480 A HA -0.187 4.132 4.320 -0.002 0.000 0.217 480 A C 2.273 179.865 177.584 0.013 0.000 1.181 480 A CA 1.999 54.049 52.037 0.020 0.000 0.623 480 A CB -0.618 18.379 19.000 -0.004 0.000 0.818 480 A HN 0.349 nan 8.150 nan 0.000 0.443 481 S N -0.801 114.948 115.700 0.082 0.000 2.507 481 S HA -0.035 4.433 4.470 -0.002 0.000 0.235 481 S C 1.655 176.343 174.600 0.146 0.000 0.988 481 S CA 1.181 59.447 58.200 0.111 0.000 0.944 481 S CB -0.322 62.969 63.200 0.152 0.000 0.762 481 S HN 0.431 nan 8.310 nan 0.000 0.526 482 L N 1.313 122.576 121.223 0.068 0.000 2.127 482 L HA 0.269 4.608 4.340 -0.002 0.000 0.203 482 L C 2.362 179.089 176.870 -0.238 0.000 1.080 482 L CA 1.164 55.852 54.840 -0.254 0.000 0.768 482 L CB -0.709 41.150 42.059 -0.333 0.000 0.924 482 L HN 0.178 nan 8.230 nan 0.000 0.444 483 V N 0.387 120.198 119.914 -0.172 0.000 2.407 483 V HA -0.317 3.802 4.120 -0.002 0.000 0.248 483 V C 2.681 178.569 176.094 -0.342 0.000 1.055 483 V CA 2.127 64.242 62.300 -0.308 0.000 1.049 483 V CB -0.745 30.853 31.823 -0.375 0.000 0.662 483 V HN 0.548 nan 8.190 nan 0.000 0.455 484 K N 0.264 120.541 120.400 -0.205 0.000 2.032 484 K HA -0.289 4.030 4.320 -0.002 0.000 0.209 484 K C 2.172 178.708 176.600 -0.106 0.000 1.048 484 K CA 2.188 58.389 56.287 -0.142 0.000 0.927 484 K CB -0.127 32.341 32.500 -0.053 0.000 0.712 484 K HN 0.457 nan 8.250 nan 0.000 0.441 485 E N 0.801 120.950 120.200 -0.085 0.000 2.150 485 E HA -0.125 4.224 4.350 -0.002 0.000 0.193 485 E C 1.918 178.434 176.600 -0.141 0.000 0.985 485 E CA 1.060 57.413 56.400 -0.078 0.000 0.814 485 E CB -0.147 29.520 29.700 -0.055 0.000 0.752 485 E HN 0.387 nan 8.360 nan 0.000 0.466 486 L N 0.331 121.452 121.223 -0.170 0.000 2.056 486 L HA -0.106 4.233 4.340 -0.002 0.000 0.207 486 L C 2.679 179.540 176.870 -0.015 0.000 1.078 486 L CA 1.705 56.485 54.840 -0.100 0.000 0.749 486 L CB -0.456 41.572 42.059 -0.052 0.000 0.901 486 L HN 0.278 nan 8.230 nan 0.000 0.433 487 E N 1.223 121.391 120.200 -0.054 0.000 2.051 487 E HA -0.273 4.076 4.350 -0.002 0.000 0.192 487 E C 2.132 178.741 176.600 0.015 0.000 0.991 487 E CA 1.611 58.029 56.400 0.029 0.000 0.799 487 E CB 0.041 29.710 29.700 -0.052 0.000 0.748 487 E HN 0.498 nan 8.360 nan 0.000 0.449 488 K N 0.061 120.447 120.400 -0.025 0.000 2.209 488 K HA -0.131 4.188 4.320 -0.002 0.000 0.204 488 K C 1.849 178.434 176.600 -0.025 0.000 1.048 488 K CA 1.180 57.455 56.287 -0.019 0.000 0.940 488 K CB -0.124 32.360 32.500 -0.027 0.000 0.729 488 K HN 0.025 nan 8.250 nan 0.000 0.451 489 R N 0.386 120.860 120.500 -0.045 0.000 2.310 489 R HA 0.065 4.404 4.340 -0.002 0.000 0.202 489 R C 0.531 176.829 176.300 -0.002 0.000 0.933 489 R CA 0.444 56.511 56.100 -0.054 0.000 1.054 489 R CB 0.247 30.460 30.300 -0.145 0.000 0.985 489 R HN 0.542 nan 8.270 nan 0.000 0.489 490 G N 1.611 110.423 108.800 0.021 0.000 2.249 490 G HA2 -0.233 3.725 3.960 -0.002 0.000 0.273 490 G HA3 -0.233 3.725 3.960 -0.002 0.000 0.273 490 G C 0.649 175.580 174.900 0.053 0.000 1.036 490 G CA 0.085 45.211 45.100 0.044 0.000 0.824 490 G HN 0.221 nan 8.290 nan 0.000 0.504 491 I N 0.276 120.883 120.570 0.062 0.000 2.556 491 I HA 0.155 4.323 4.170 -0.002 0.000 0.251 491 I C 2.323 178.483 176.117 0.070 0.000 1.105 491 I CA 1.479 62.819 61.300 0.067 0.000 1.436 491 I CB -1.453 36.584 38.000 0.062 0.000 1.139 491 I HN 0.262 nan 8.210 nan 0.000 0.438 492 G N 0.387 109.284 108.800 0.161 0.000 2.489 492 G HA2 0.362 4.321 3.960 -0.002 0.000 0.271 492 G HA3 0.362 4.321 3.960 -0.002 0.000 0.271 492 G C -0.586 174.187 174.900 -0.210 0.000 1.427 492 G CA 0.042 45.204 45.100 0.103 0.000 1.057 492 G HN 0.165 nan 8.290 nan 0.000 0.532 493 R N -1.451 118.552 120.500 -0.829 0.000 2.563 493 R HA 0.363 4.702 4.340 -0.002 0.000 0.262 493 R C -2.139 173.476 176.300 -1.142 0.000 1.128 493 R CA -1.370 54.311 56.100 -0.697 0.000 0.969 493 R CB 1.788 31.883 30.300 -0.342 0.000 1.251 493 R HN 0.170 nan 8.270 nan 0.000 0.442 494 P HA -0.250 nan 4.420 nan 0.000 0.219 494 P C 0.708 177.823 177.300 -0.308 0.000 1.153 494 P CA 1.566 64.454 63.100 -0.354 0.000 0.865 494 P CB 0.320 31.939 31.700 -0.135 0.000 0.788 495 S N -2.449 113.073 115.700 -0.296 0.000 2.593 495 S HA 0.014 4.483 4.470 -0.002 0.000 0.217 495 S C 1.389 175.887 174.600 -0.169 0.000 0.966 495 S CA 1.168 59.253 58.200 -0.191 0.000 0.914 495 S CB -0.778 62.344 63.200 -0.130 0.000 0.776 495 S HN 0.312 nan 8.310 nan 0.000 0.523 496 T N -2.562 111.834 114.554 -0.262 0.000 2.969 496 T HA 0.205 4.554 4.350 -0.002 0.000 0.258 496 T C 1.215 175.876 174.700 -0.066 0.000 0.962 496 T CA -0.184 61.821 62.100 -0.159 0.000 0.903 496 T CB -0.500 68.269 68.868 -0.165 0.000 1.177 496 T HN 0.221 nan 8.240 nan 0.000 0.511 497 Y N 2.985 123.268 120.300 -0.028 0.000 2.069 497 Y HA -0.005 4.544 4.550 -0.002 0.000 0.278 497 Y C 3.111 179.007 175.900 -0.008 0.000 1.175 497 Y CA 1.083 59.169 58.100 -0.023 0.000 1.134 497 Y CB -1.397 37.045 38.460 -0.029 0.000 0.965 497 Y HN 0.415 nan 8.280 nan 0.000 0.498 498 A N -0.046 122.874 122.820 0.167 0.000 1.865 498 A HA -0.250 4.069 4.320 -0.002 0.000 0.217 498 A C 2.568 180.199 177.584 0.078 0.000 1.191 498 A CA 2.748 54.845 52.037 0.099 0.000 0.623 498 A CB -1.359 17.678 19.000 0.062 0.000 0.826 498 A HN 0.531 nan 8.150 nan 0.000 0.444 499 S N 0.060 115.793 115.700 0.056 0.000 2.370 499 S HA -0.158 4.311 4.470 -0.002 0.000 0.226 499 S C 1.925 176.561 174.600 0.058 0.000 1.033 499 S CA 1.508 59.735 58.200 0.046 0.000 1.011 499 S CB -0.803 62.412 63.200 0.026 0.000 0.852 499 S HN 0.475 nan 8.310 nan 0.000 0.457 500 I N 1.182 121.790 120.570 0.065 0.000 2.208 500 I HA -0.149 4.019 4.170 -0.002 0.000 0.245 500 I C 2.316 178.479 176.117 0.077 0.000 1.097 500 I CA 1.152 62.491 61.300 0.065 0.000 1.363 500 I CB -0.388 37.655 38.000 0.073 0.000 1.051 500 I HN 0.320 nan 8.210 nan 0.000 0.413 501 I N 0.110 120.742 120.570 0.103 0.000 2.252 501 I HA -0.248 3.921 4.170 -0.002 0.000 0.245 501 I C 2.796 179.010 176.117 0.161 0.000 1.102 501 I CA 1.489 62.880 61.300 0.152 0.000 1.385 501 I CB -1.221 36.882 38.000 0.172 0.000 1.064 501 I HN 0.252 nan 8.210 nan 0.000 0.414 502 S N 0.429 116.196 115.700 0.112 0.000 2.338 502 S HA -0.162 4.307 4.470 -0.002 0.000 0.218 502 S C 2.065 176.716 174.600 0.086 0.000 1.032 502 S CA 2.157 60.411 58.200 0.091 0.000 0.999 502 S CB -0.387 62.851 63.200 0.063 0.000 0.905 502 S HN 0.419 nan 8.310 nan 0.000 0.439 503 T N 3.036 117.635 114.554 0.075 0.000 2.869 503 T HA -0.051 4.298 4.350 -0.002 0.000 0.270 503 T C 1.530 176.281 174.700 0.084 0.000 1.082 503 T CA 1.499 63.640 62.100 0.070 0.000 1.123 503 T CB -0.638 68.268 68.868 0.064 0.000 0.856 503 T HN 0.760 nan 8.240 nan 0.000 0.499 504 I N -1.866 118.768 120.570 0.108 0.000 3.793 504 I HA 0.250 4.419 4.170 -0.002 0.000 0.315 504 I C 1.851 178.056 176.117 0.147 0.000 1.275 504 I CA 0.322 61.704 61.300 0.138 0.000 1.214 504 I CB -0.180 37.891 38.000 0.118 0.000 1.018 504 I HN 0.082 nan 8.210 nan 0.000 0.439 505 Q N 1.237 121.116 119.800 0.132 0.000 2.349 505 Q HA 0.014 4.353 4.340 -0.002 0.000 0.209 505 Q C 0.672 176.704 176.000 0.054 0.000 0.920 505 Q CA 0.743 56.625 55.803 0.132 0.000 0.901 505 Q CB 0.453 29.278 28.738 0.145 0.000 1.021 505 Q HN 0.601 nan 8.270 nan 0.000 0.519 506 D N 0.052 120.464 120.400 0.020 0.000 2.325 506 D HA 0.036 4.675 4.640 -0.002 0.000 0.225 506 D C 0.772 177.031 176.300 -0.068 0.000 1.096 506 D CA 0.226 54.218 54.000 -0.013 0.000 0.844 506 D CB 0.285 41.083 40.800 -0.003 0.000 0.925 506 D HN 0.157 nan 8.370 nan 0.000 0.513 507 R N -0.171 120.250 120.500 -0.132 0.000 2.397 507 R HA 0.237 4.575 4.340 -0.002 0.000 0.241 507 R C 1.094 177.107 176.300 -0.479 0.000 0.914 507 R CA 0.267 56.177 56.100 -0.316 0.000 1.071 507 R CB 0.926 30.983 30.300 -0.404 0.000 1.116 507 R HN 0.110 nan 8.270 nan 0.000 0.524 508 G N 0.715 109.364 108.800 -0.251 0.000 2.136 508 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.242 508 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.242 508 G C 0.212 175.095 174.900 -0.029 0.000 0.989 508 G CA 0.114 45.129 45.100 -0.141 0.000 0.682 508 G HN 0.278 nan 8.290 nan 0.000 0.522 509 Y N -0.511 119.837 120.300 0.080 0.000 2.441 509 Y HA 0.462 5.011 4.550 -0.002 0.000 0.288 509 Y C 1.619 177.580 175.900 0.102 0.000 1.118 509 Y CA 0.277 58.423 58.100 0.078 0.000 1.215 509 Y CB 0.122 38.617 38.460 0.059 0.000 1.118 509 Y HN 0.774 nan 8.280 nan 0.000 0.547 510 V N -0.781 119.301 119.914 0.279 0.000 3.147 510 V HA 0.814 4.933 4.120 -0.002 0.000 0.306 510 V C -0.914 175.363 176.094 0.305 0.000 1.209 510 V CA -1.463 61.016 62.300 0.298 0.000 1.023 510 V CB 2.659 34.657 31.823 0.291 0.000 1.059 510 V HN 0.225 nan 8.190 nan 0.000 0.435 511 R N 0.784 121.493 120.500 0.350 0.000 2.774 511 R HA 0.897 5.235 4.340 -0.002 0.000 0.272 511 R C -2.060 174.372 176.300 0.220 0.000 1.000 511 R CA -0.878 55.363 56.100 0.236 0.000 0.906 511 R CB 2.247 32.632 30.300 0.141 0.000 1.227 511 R HN 0.568 nan 8.270 nan 0.000 0.468 512 V N 1.492 121.425 119.914 0.033 0.000 2.347 512 V HA 0.347 4.465 4.120 -0.002 0.000 0.280 512 V C -0.488 175.614 176.094 0.013 0.000 1.021 512 V CA -0.383 61.860 62.300 -0.095 0.000 0.847 512 V CB 1.083 32.731 31.823 -0.292 0.000 0.990 512 V HN 0.851 nan 8.190 nan 0.000 0.444 513 E N 5.085 125.364 120.200 0.132 0.000 2.185 513 E HA 0.361 4.709 4.350 -0.002 0.000 0.261 513 E C 0.267 176.938 176.600 0.120 0.000 0.879 513 E CA -0.403 56.026 56.400 0.048 0.000 0.756 513 E CB 0.615 30.197 29.700 -0.197 0.000 1.152 513 E HN 0.752 nan 8.360 nan 0.000 0.416 514 N N 4.447 123.172 118.700 0.042 0.000 2.783 514 N HA -0.225 4.514 4.740 -0.002 0.000 0.247 514 N C -0.584 174.947 175.510 0.034 0.000 1.089 514 N CA 0.802 53.878 53.050 0.043 0.000 0.690 514 N CB -0.536 37.993 38.487 0.069 0.000 0.991 514 N HN 0.805 nan 8.380 nan 0.000 0.552 515 R N -2.736 117.763 120.500 -0.003 0.000 3.953 515 R HA -0.203 4.135 4.340 -0.002 0.000 0.340 515 R C -0.697 175.560 176.300 -0.073 0.000 1.195 515 R CA 1.267 57.340 56.100 -0.046 0.000 0.929 515 R CB -0.921 29.367 30.300 -0.019 0.000 1.402 515 R HN 0.317 nan 8.270 nan 0.000 0.540 516 R N 0.026 120.509 120.500 -0.030 0.000 2.750 516 R HA 0.413 4.751 4.340 -0.002 0.000 0.281 516 R C -0.313 175.965 176.300 -0.036 0.000 0.972 516 R CA -0.914 55.164 56.100 -0.036 0.000 0.912 516 R CB 0.682 30.975 30.300 -0.012 0.000 1.187 516 R HN -0.098 nan 8.270 nan 0.000 0.464 517 F N 1.480 121.451 119.950 0.035 0.000 2.399 517 F HA 0.278 4.803 4.527 -0.002 0.000 0.342 517 F C -0.007 175.735 175.800 -0.097 0.000 1.106 517 F CA 0.239 58.284 58.000 0.075 0.000 1.196 517 F CB 0.677 39.750 39.000 0.121 0.000 1.163 517 F HN 0.275 nan 8.300 nan 0.000 0.547 518 Y N 1.577 122.067 120.300 0.317 0.000 2.373 518 Y HA 0.551 5.099 4.550 -0.002 0.000 0.336 518 Y C -0.048 175.975 175.900 0.206 0.000 0.979 518 Y CA -1.341 56.880 58.100 0.201 0.000 1.080 518 Y CB 1.615 40.151 38.460 0.126 0.000 1.190 518 Y HN 0.627 nan 8.280 nan 0.000 0.446 519 A N 3.479 126.467 122.820 0.280 0.000 2.366 519 A HA 0.439 4.758 4.320 -0.002 0.000 0.272 519 A C -0.120 177.590 177.584 0.209 0.000 1.135 519 A CA -0.558 51.609 52.037 0.218 0.000 0.804 519 A CB 0.180 19.271 19.000 0.152 0.000 1.064 519 A HN 0.801 nan 8.150 nan 0.000 0.499 520 E N 1.352 121.670 120.200 0.197 0.000 2.283 520 E HA 0.196 4.544 4.350 -0.002 0.000 0.267 520 E C 0.176 176.863 176.600 0.145 0.000 1.045 520 E CA -0.764 55.734 56.400 0.164 0.000 0.884 520 E CB 0.847 30.642 29.700 0.158 0.000 1.106 520 E HN 0.587 nan 8.360 nan 0.000 0.408 521 K N 0.668 121.138 120.400 0.117 0.000 2.074 521 K HA -0.214 4.105 4.320 -0.002 0.000 0.209 521 K C 1.737 178.405 176.600 0.112 0.000 1.048 521 K CA 1.491 57.837 56.287 0.100 0.000 0.926 521 K CB -0.236 32.312 32.500 0.080 0.000 0.713 521 K HN 0.383 nan 8.250 nan 0.000 0.444 522 M N 0.689 120.374 119.600 0.143 0.000 2.296 522 M HA 0.045 4.524 4.480 -0.002 0.000 0.265 522 M C 1.842 178.280 176.300 0.230 0.000 1.064 522 M CA 1.631 57.042 55.300 0.187 0.000 1.109 522 M CB -0.833 31.895 32.600 0.213 0.000 1.396 522 M HN 0.209 nan 8.290 nan 0.000 0.430 523 G N -0.569 108.377 108.800 0.243 0.000 2.408 523 G HA2 -0.177 3.781 3.960 -0.002 0.000 0.217 523 G HA3 -0.177 3.781 3.960 -0.002 0.000 0.217 523 G C 1.427 176.334 174.900 0.011 0.000 1.150 523 G CA 0.807 45.997 45.100 0.149 0.000 0.776 523 G HN 0.603 nan 8.290 nan 0.000 0.542 524 E N 0.000 120.234 120.200 0.056 0.000 2.076 524 E HA 0.032 4.381 4.350 -0.002 0.000 0.190 524 E C 2.489 179.100 176.600 0.018 0.000 0.979 524 E CA 0.210 56.630 56.400 0.032 0.000 0.807 524 E CB -0.068 29.665 29.700 0.053 0.000 0.761 524 E HN 0.429 nan 8.360 nan 0.000 0.454 525 I N 1.007 121.599 120.570 0.038 0.000 2.127 525 I HA -0.284 3.885 4.170 -0.002 0.000 0.241 525 I C 2.382 178.506 176.117 0.011 0.000 1.075 525 I CA 1.078 62.401 61.300 0.037 0.000 1.334 525 I CB -0.207 37.832 38.000 0.065 0.000 1.040 525 I HN -0.010 nan 8.210 nan 0.000 0.405 526 V N 0.069 119.970 119.914 -0.021 0.000 2.453 526 V HA -0.240 3.878 4.120 -0.002 0.000 0.247 526 V C 2.444 178.469 176.094 -0.116 0.000 1.048 526 V CA 2.227 64.477 62.300 -0.084 0.000 1.049 526 V CB -0.746 30.951 31.823 -0.210 0.000 0.672 526 V HN 0.459 nan 8.190 nan 0.000 0.457 527 T N -0.301 114.172 114.554 -0.134 0.000 2.746 527 T HA -0.188 4.160 4.350 -0.002 0.000 0.267 527 T C 1.663 176.340 174.700 -0.040 0.000 1.039 527 T CA 1.701 63.741 62.100 -0.100 0.000 1.142 527 T CB -0.344 68.476 68.868 -0.081 0.000 0.866 527 T HN 0.472 nan 8.240 nan 0.000 0.444 528 D N 0.563 120.953 120.400 -0.017 0.000 2.144 528 D HA -0.026 4.613 4.640 -0.002 0.000 0.200 528 D C 2.436 178.743 176.300 0.011 0.000 0.978 528 D CA 0.837 54.837 54.000 0.001 0.000 0.833 528 D CB -0.166 40.639 40.800 0.010 0.000 0.961 528 D HN 0.096 nan 8.370 nan 0.000 0.470 529 R N 0.443 120.952 120.500 0.016 0.000 2.083 529 R HA -0.004 4.335 4.340 -0.002 0.000 0.237 529 R C 2.482 178.836 176.300 0.089 0.000 1.137 529 R CA 0.618 56.744 56.100 0.044 0.000 0.951 529 R CB -0.855 29.474 30.300 0.048 0.000 0.851 529 R HN 0.231 nan 8.270 nan 0.000 0.434 530 L N 0.186 121.455 121.223 0.078 0.000 2.093 530 L HA -0.133 4.206 4.340 -0.002 0.000 0.208 530 L C 2.041 178.993 176.870 0.137 0.000 1.085 530 L CA 1.343 56.275 54.840 0.154 0.000 0.755 530 L CB -0.422 41.645 42.059 0.014 0.000 0.904 530 L HN 0.281 nan 8.230 nan 0.000 0.435 531 E N 0.028 120.257 120.200 0.047 0.000 2.150 531 E HA -0.213 4.136 4.350 -0.002 0.000 0.193 531 E C 1.995 178.602 176.600 0.012 0.000 0.985 531 E CA 0.969 57.380 56.400 0.018 0.000 0.814 531 E CB 0.053 29.746 29.700 -0.012 0.000 0.752 531 E HN 0.541 nan 8.360 nan 0.000 0.466 532 E N 0.319 120.527 120.200 0.013 0.000 2.076 532 E HA -0.031 4.318 4.350 -0.002 0.000 0.190 532 E C 1.476 178.038 176.600 -0.064 0.000 0.979 532 E CA 0.594 56.983 56.400 -0.018 0.000 0.807 532 E CB 0.223 29.916 29.700 -0.011 0.000 0.761 532 E HN 0.131 nan 8.360 nan 0.000 0.454 533 N N -0.831 117.829 118.700 -0.067 0.000 2.184 533 N HA 0.082 4.820 4.740 -0.002 0.000 0.206 533 N C -0.558 174.574 175.510 -0.630 0.000 1.151 533 N CA 0.259 53.133 53.050 -0.294 0.000 0.878 533 N CB 0.873 39.179 38.487 -0.301 0.000 1.014 533 N HN 0.021 nan 8.380 nan 0.000 0.512 534 F N 0.312 120.212 119.950 -0.082 0.000 2.566 534 F HA 0.372 4.897 4.527 -0.002 0.000 0.352 534 F C 1.436 177.199 175.800 -0.062 0.000 1.534 534 F CA -0.638 57.313 58.000 -0.081 0.000 1.097 534 F CB 0.484 39.456 39.000 -0.047 0.000 1.488 534 F HN -0.228 nan 8.300 nan 0.000 0.562 535 R N 1.236 121.743 120.500 0.011 0.000 2.080 535 R HA -0.225 4.113 4.340 -0.002 0.000 0.236 535 R C 2.261 178.581 176.300 0.034 0.000 1.137 535 R CA 2.553 58.662 56.100 0.014 0.000 0.943 535 R CB -0.050 30.242 30.300 -0.013 0.000 0.846 535 R HN 0.609 nan 8.270 nan 0.000 0.431 536 E N 0.488 120.670 120.200 -0.030 0.000 2.058 536 E HA -0.257 4.091 4.350 -0.002 0.000 0.194 536 E C 2.087 178.671 176.600 -0.027 0.000 0.997 536 E CA 1.637 57.952 56.400 -0.142 0.000 0.801 536 E CB -0.402 29.033 29.700 -0.441 0.000 0.746 536 E HN 0.485 nan 8.360 nan 0.000 0.450 537 L N -0.177 121.079 121.223 0.055 0.000 2.131 537 L HA -0.126 4.213 4.340 -0.002 0.000 0.210 537 L C 2.082 179.010 176.870 0.097 0.000 1.092 537 L CA 1.083 56.000 54.840 0.129 0.000 0.759 537 L CB -0.032 42.165 42.059 0.230 0.000 0.903 537 L HN 0.333 nan 8.230 nan 0.000 0.435 538 M N -0.898 118.741 119.600 0.065 0.000 2.541 538 M HA 0.039 4.518 4.480 -0.002 0.000 0.252 538 M C 0.599 176.834 176.300 -0.109 0.000 1.125 538 M CA 0.138 55.428 55.300 -0.015 0.000 1.091 538 M CB -1.358 31.224 32.600 -0.030 0.000 1.420 538 M HN 0.251 nan 8.290 nan 0.000 0.486 539 N N 0.170 118.869 118.700 -0.000 0.000 2.492 539 N HA -0.062 4.676 4.740 -0.002 0.000 0.262 539 N C 0.451 175.981 175.510 0.032 0.000 1.202 539 N CA 0.187 53.235 53.050 -0.003 0.000 0.926 539 N CB 0.646 39.303 38.487 0.283 0.000 1.078 539 N HN -0.053 nan 8.380 nan 0.000 0.454 540 Y N 1.560 121.913 120.300 0.089 0.000 2.133 540 Y HA -0.141 4.408 4.550 -0.002 0.000 0.287 540 Y C 1.825 177.757 175.900 0.052 0.000 1.134 540 Y CA 1.018 59.153 58.100 0.059 0.000 1.133 540 Y CB -0.432 38.045 38.460 0.030 0.000 0.987 540 Y HN 0.604 nan 8.280 nan 0.000 0.502 541 D N -0.471 120.028 120.400 0.166 0.000 2.133 541 D HA -0.189 4.450 4.640 -0.002 0.000 0.195 541 D C 2.073 178.388 176.300 0.024 0.000 0.997 541 D CA 1.390 55.404 54.000 0.024 0.000 0.840 541 D CB -0.589 40.136 40.800 -0.124 0.000 0.947 541 D HN 0.218 nan 8.370 nan 0.000 0.452 542 F N 1.065 121.062 119.950 0.078 0.000 2.186 542 F HA -0.112 4.414 4.527 -0.002 0.000 0.299 542 F C 2.655 178.501 175.800 0.076 0.000 1.090 542 F CA 0.953 58.997 58.000 0.073 0.000 1.307 542 F CB -0.777 38.263 39.000 0.066 0.000 1.019 542 F HN -0.087 nan 8.300 nan 0.000 0.489 543 T N -0.522 114.197 114.554 0.275 0.000 2.857 543 T HA -0.096 4.252 4.350 -0.002 0.000 0.266 543 T C 2.282 177.061 174.700 0.131 0.000 1.048 543 T CA 1.176 63.385 62.100 0.181 0.000 1.139 543 T CB -0.541 68.429 68.868 0.169 0.000 0.874 543 T HN 0.251 nan 8.240 nan 0.000 0.455 544 A N 1.297 124.193 122.820 0.127 0.000 1.930 544 A HA -0.100 4.219 4.320 -0.002 0.000 0.217 544 A C 2.255 179.882 177.584 0.072 0.000 1.175 544 A CA 1.704 53.790 52.037 0.082 0.000 0.627 544 A CB -0.634 18.407 19.000 0.068 0.000 0.815 544 A HN 0.425 nan 8.150 nan 0.000 0.443 545 Q N -0.925 118.933 119.800 0.097 0.000 2.170 545 Q HA -0.149 4.190 4.340 -0.002 0.000 0.203 545 Q C 1.834 177.897 176.000 0.104 0.000 0.976 545 Q CA 2.074 57.937 55.803 0.100 0.000 0.858 545 Q CB -0.431 28.390 28.738 0.138 0.000 0.907 545 Q HN 0.510 nan 8.270 nan 0.000 0.433 546 M N 0.090 119.757 119.600 0.113 0.000 2.296 546 M HA -0.062 4.417 4.480 -0.002 0.000 0.265 546 M C 1.172 177.482 176.300 0.016 0.000 1.064 546 M CA 1.518 56.859 55.300 0.067 0.000 1.109 546 M CB -0.047 32.581 32.600 0.045 0.000 1.396 546 M HN 0.161 nan 8.290 nan 0.000 0.430 547 E N -0.002 120.209 120.200 0.017 0.000 2.107 547 E HA -0.110 4.239 4.350 -0.002 0.000 0.191 547 E C 1.762 178.359 176.600 -0.005 0.000 0.982 547 E CA 1.219 57.613 56.400 -0.009 0.000 0.809 547 E CB -0.595 29.101 29.700 -0.006 0.000 0.756 547 E HN 0.722 nan 8.360 nan 0.000 0.459 548 N N 0.661 119.370 118.700 0.015 0.000 2.120 548 N HA -0.101 4.638 4.740 -0.002 0.000 0.188 548 N C 1.970 177.486 175.510 0.009 0.000 1.024 548 N CA 1.075 54.133 53.050 0.013 0.000 0.852 548 N CB -0.044 38.457 38.487 0.024 0.000 1.003 548 N HN -0.052 nan 8.380 nan 0.000 0.424 549 S N 1.117 116.830 115.700 0.021 0.000 2.383 549 S HA -0.047 4.421 4.470 -0.002 0.000 0.229 549 S C 1.993 176.586 174.600 -0.012 0.000 1.030 549 S CA 0.811 59.022 58.200 0.018 0.000 1.002 549 S CB -0.204 63.025 63.200 0.048 0.000 0.829 549 S HN 0.244 nan 8.310 nan 0.000 0.467 550 L N 1.131 122.337 121.223 -0.030 0.000 2.093 550 L HA -0.120 4.219 4.340 -0.002 0.000 0.208 550 L C 2.048 178.887 176.870 -0.053 0.000 1.085 550 L CA 0.998 55.803 54.840 -0.058 0.000 0.755 550 L CB -0.652 41.360 42.059 -0.079 0.000 0.904 550 L HN 0.187 nan 8.230 nan 0.000 0.435 551 D N -0.067 120.311 120.400 -0.036 0.000 2.144 551 D HA -0.181 4.458 4.640 -0.002 0.000 0.199 551 D C 2.291 178.577 176.300 -0.024 0.000 0.984 551 D CA 1.051 55.033 54.000 -0.030 0.000 0.834 551 D CB -0.129 40.661 40.800 -0.016 0.000 0.955 551 D HN 0.433 nan 8.370 nan 0.000 0.465 552 Q N 0.173 119.961 119.800 -0.019 0.000 2.167 552 Q HA -0.063 4.276 4.340 -0.002 0.000 0.202 552 Q C 2.321 178.306 176.000 -0.025 0.000 0.970 552 Q CA 0.637 56.430 55.803 -0.017 0.000 0.855 552 Q CB 0.145 28.875 28.738 -0.013 0.000 0.911 552 Q HN 0.168 nan 8.270 nan 0.000 0.438 553 V N 1.013 120.907 119.914 -0.033 0.000 2.307 553 V HA -0.226 3.893 4.120 -0.002 0.000 0.245 553 V C 2.275 178.339 176.094 -0.049 0.000 1.045 553 V CA 1.771 64.047 62.300 -0.039 0.000 1.024 553 V CB -0.864 30.933 31.823 -0.043 0.000 0.651 553 V HN 0.382 nan 8.190 nan 0.000 0.449 554 A N 0.062 122.844 122.820 -0.063 0.000 2.019 554 A HA -0.177 4.142 4.320 -0.002 0.000 0.219 554 A C 1.747 179.313 177.584 -0.030 0.000 1.164 554 A CA 1.731 53.726 52.037 -0.070 0.000 0.644 554 A CB -0.456 18.501 19.000 -0.072 0.000 0.805 554 A HN 0.592 nan 8.150 nan 0.000 0.449 555 N N -0.891 117.805 118.700 -0.006 0.000 2.251 555 N HA 0.027 4.766 4.740 -0.002 0.000 0.217 555 N C -0.161 175.404 175.510 0.092 0.000 1.124 555 N CA 0.083 53.146 53.050 0.022 0.000 0.843 555 N CB -0.258 38.233 38.487 0.007 0.000 1.024 555 N HN 0.601 nan 8.380 nan 0.000 0.501 556 H N 0.328 119.373 119.070 -0.042 0.000 2.791 556 H HA -0.158 4.397 4.556 -0.002 0.000 0.302 556 H C -0.308 175.010 175.328 -0.017 0.000 1.198 556 H CA 0.879 56.909 56.048 -0.029 0.000 1.145 556 H CB -0.831 28.913 29.762 -0.031 0.000 1.385 556 H HN 0.464 nan 8.280 nan 0.000 0.409 557 E N -0.911 119.257 120.200 -0.053 0.000 2.526 557 E HA 0.495 4.844 4.350 -0.002 0.000 0.208 557 E C 0.339 176.889 176.600 -0.083 0.000 0.997 557 E CA 0.496 56.861 56.400 -0.058 0.000 0.961 557 E CB 1.123 30.812 29.700 -0.018 0.000 1.030 557 E HN 0.466 nan 8.360 nan 0.000 0.483 558 A N 1.005 123.764 122.820 -0.100 0.000 2.594 558 A HA 0.400 4.719 4.320 -0.002 0.000 0.295 558 A C -1.483 176.057 177.584 -0.075 0.000 1.071 558 A CA -0.718 51.274 52.037 -0.076 0.000 0.685 558 A CB 1.620 20.598 19.000 -0.036 0.000 1.285 558 A HN -0.025 nan 8.150 nan 0.000 0.405 559 E N 2.191 122.365 120.200 -0.044 0.000 2.156 559 E HA 0.179 4.527 4.350 -0.002 0.000 0.279 559 E C 0.771 177.412 176.600 0.069 0.000 0.965 559 E CA -0.771 55.641 56.400 0.021 0.000 0.789 559 E CB 0.554 30.247 29.700 -0.011 0.000 1.098 559 E HN 0.827 nan 8.360 nan 0.000 0.397 560 W N 6.952 128.165 121.300 -0.144 0.000 2.308 560 W HA -0.214 4.445 4.660 -0.002 0.000 0.301 560 W C 0.701 177.089 176.519 -0.219 0.000 1.220 560 W CA 0.983 58.211 57.345 -0.194 0.000 1.240 560 W CB -0.625 28.688 29.460 -0.245 0.000 1.142 560 W HN 0.447 nan 8.180 nan 0.000 0.521 561 K N 0.796 120.734 120.400 -0.771 0.000 2.062 561 K HA 0.002 4.321 4.320 -0.002 0.000 0.205 561 K C 2.650 179.072 176.600 -0.296 0.000 1.051 561 K CA 1.558 57.397 56.287 -0.747 0.000 0.941 561 K CB -0.526 31.584 32.500 -0.649 0.000 0.719 561 K HN 0.139 nan 8.250 nan 0.000 0.440 562 A N 1.210 123.938 122.820 -0.153 0.000 1.902 562 A HA -0.121 4.198 4.320 -0.002 0.000 0.217 562 A C 2.362 179.948 177.584 0.003 0.000 1.181 562 A CA 1.345 53.361 52.037 -0.035 0.000 0.623 562 A CB -0.643 18.340 19.000 -0.029 0.000 0.818 562 A HN 0.066 nan 8.150 nan 0.000 0.443 563 V N -0.046 119.846 119.914 -0.036 0.000 2.427 563 V HA -0.216 3.903 4.120 -0.002 0.000 0.248 563 V C 2.513 178.614 176.094 0.012 0.000 1.051 563 V CA 1.793 64.105 62.300 0.020 0.000 1.048 563 V CB -0.570 31.249 31.823 -0.007 0.000 0.666 563 V HN 0.562 nan 8.190 nan 0.000 0.456 564 L N -0.575 120.528 121.223 -0.201 0.000 2.072 564 L HA -0.117 4.222 4.340 -0.002 0.000 0.205 564 L C 2.362 179.279 176.870 0.078 0.000 1.079 564 L CA 1.336 55.949 54.840 -0.378 0.000 0.752 564 L CB -0.657 40.567 42.059 -1.391 0.000 0.906 564 L HN 0.332 nan 8.230 nan 0.000 0.436 565 D N -1.049 119.477 120.400 0.211 0.000 2.144 565 D HA -0.238 4.401 4.640 -0.002 0.000 0.199 565 D C 1.946 178.454 176.300 0.347 0.000 0.984 565 D CA 1.254 55.505 54.000 0.418 0.000 0.834 565 D CB -0.229 40.747 40.800 0.293 0.000 0.955 565 D HN 0.444 nan 8.370 nan 0.000 0.465 566 H N -0.517 118.653 119.070 0.167 0.000 2.326 566 H HA -0.152 4.403 4.556 -0.002 0.000 0.301 566 H C 2.188 177.608 175.328 0.152 0.000 1.081 566 H CA 1.083 57.208 56.048 0.129 0.000 1.334 566 H CB -0.168 29.651 29.762 0.095 0.000 1.385 566 H HN 0.104 nan 8.280 nan 0.000 0.504 567 F N 0.753 120.704 119.950 0.002 0.000 2.134 567 F HA -0.220 4.306 4.527 -0.002 0.000 0.299 567 F C 2.169 178.034 175.800 0.108 0.000 1.097 567 F CA 1.348 59.322 58.000 -0.043 0.000 1.264 567 F CB -0.941 38.045 39.000 -0.023 0.000 1.001 567 F HN 0.103 nan 8.300 nan 0.000 0.479 568 F N 0.430 120.242 119.950 -0.231 0.000 2.186 568 F HA -0.087 4.439 4.527 -0.002 0.000 0.299 568 F C 2.800 178.508 175.800 -0.155 0.000 1.090 568 F CA 1.488 59.352 58.000 -0.227 0.000 1.307 568 F CB -1.076 38.014 39.000 0.150 0.000 1.019 568 F HN 0.145 nan 8.300 nan 0.000 0.489 569 S N -0.054 115.611 115.700 -0.058 0.000 2.348 569 S HA -0.204 4.264 4.470 -0.002 0.000 0.221 569 S C 1.883 176.339 174.600 -0.240 0.000 1.033 569 S CA 1.864 59.990 58.200 -0.125 0.000 1.010 569 S CB -0.530 62.672 63.200 0.002 0.000 0.891 569 S HN 0.426 nan 8.310 nan 0.000 0.442 570 D N 0.078 120.309 120.400 -0.283 0.000 2.178 570 D HA -0.064 4.575 4.640 -0.002 0.000 0.201 570 D C 1.574 177.699 176.300 -0.292 0.000 0.980 570 D CA 0.803 54.627 54.000 -0.295 0.000 0.842 570 D CB -0.415 40.172 40.800 -0.354 0.000 0.948 570 D HN 0.483 nan 8.370 nan 0.000 0.472 571 F N 2.060 121.689 119.950 -0.535 0.000 2.060 571 F HA -0.215 4.311 4.527 -0.002 0.000 0.295 571 F C 2.590 178.152 175.800 -0.398 0.000 1.120 571 F CA 2.249 59.954 58.000 -0.491 0.000 1.205 571 F CB -0.863 37.676 39.000 -0.768 0.000 0.986 571 F HN -0.031 nan 8.300 nan 0.000 0.470 572 T N -1.468 112.696 114.554 -0.650 0.000 2.833 572 T HA -0.283 4.066 4.350 -0.002 0.000 0.269 572 T C 1.936 176.360 174.700 -0.460 0.000 1.054 572 T CA 1.571 63.285 62.100 -0.644 0.000 1.135 572 T CB -0.841 67.638 68.868 -0.648 0.000 0.869 572 T HN 0.619 nan 8.240 nan 0.000 0.466 573 Q N 0.836 120.405 119.800 -0.384 0.000 2.079 573 Q HA -0.178 4.161 4.340 -0.002 0.000 0.200 573 Q C 2.503 178.287 176.000 -0.360 0.000 0.974 573 Q CA 1.386 57.010 55.803 -0.298 0.000 0.840 573 Q CB -0.222 28.377 28.738 -0.233 0.000 0.898 573 Q HN 0.716 nan 8.270 nan 0.000 0.430 574 Q N 0.126 119.659 119.800 -0.446 0.000 2.020 574 Q HA -0.178 4.160 4.340 -0.002 0.000 0.202 574 Q C 2.223 177.780 176.000 -0.737 0.000 0.982 574 Q CA 1.495 56.947 55.803 -0.585 0.000 0.838 574 Q CB -0.223 28.185 28.738 -0.551 0.000 0.899 574 Q HN 0.345 nan 8.270 nan 0.000 0.423 575 L N 1.529 122.346 121.223 -0.677 0.000 2.013 575 L HA -0.237 4.102 4.340 -0.002 0.000 0.212 575 L C 1.519 178.201 176.870 -0.314 0.000 1.073 575 L CA 1.998 56.567 54.840 -0.452 0.000 0.753 575 L CB -0.589 41.161 42.059 -0.514 0.000 0.890 575 L HN 0.157 nan 8.230 nan 0.000 0.432 576 D N -0.448 119.776 120.400 -0.295 0.000 2.123 576 D HA -0.218 4.421 4.640 -0.002 0.000 0.196 576 D C 2.221 178.404 176.300 -0.194 0.000 0.992 576 D CA 1.286 55.168 54.000 -0.197 0.000 0.833 576 D CB 0.001 40.698 40.800 -0.172 0.000 0.954 576 D HN 0.270 nan 8.370 nan 0.000 0.455 577 K N 0.481 120.729 120.400 -0.253 0.000 2.097 577 K HA 0.013 4.332 4.320 -0.002 0.000 0.205 577 K C 1.924 178.385 176.600 -0.231 0.000 1.050 577 K CA 1.054 57.202 56.287 -0.232 0.000 0.938 577 K CB -0.186 32.152 32.500 -0.270 0.000 0.718 577 K HN 0.041 nan 8.250 nan 0.000 0.442 578 A N 0.866 123.498 122.820 -0.314 0.000 1.898 578 A HA -0.170 4.148 4.320 -0.002 0.000 0.216 578 A C 1.750 179.271 177.584 -0.106 0.000 1.181 578 A CA 1.620 53.511 52.037 -0.243 0.000 0.620 578 A CB -0.431 18.373 19.000 -0.328 0.000 0.819 578 A HN 0.385 nan 8.150 nan 0.000 0.442 579 E N 0.264 120.409 120.200 -0.092 0.000 2.338 579 E HA -0.075 4.274 4.350 -0.002 0.000 0.197 579 E C 0.350 176.922 176.600 -0.047 0.000 1.007 579 E CA 0.371 56.742 56.400 -0.048 0.000 0.849 579 E CB -0.020 29.654 29.700 -0.043 0.000 0.774 579 E HN 0.543 nan 8.360 nan 0.000 0.506 580 K N 1.475 121.835 120.400 -0.066 0.000 2.149 580 K HA 0.051 4.370 4.320 -0.002 0.000 0.245 580 K C -0.032 176.543 176.600 -0.041 0.000 1.024 580 K CA -0.539 55.715 56.287 -0.054 0.000 0.899 580 K CB 0.379 32.839 32.500 -0.067 0.000 1.038 580 K HN -0.088 nan 8.250 nan 0.000 0.496 581 D N 2.204 122.584 120.400 -0.032 0.000 2.449 581 D HA -0.034 4.605 4.640 -0.002 0.000 0.236 581 D C -1.388 174.895 176.300 -0.029 0.000 1.149 581 D CA -1.340 52.646 54.000 -0.024 0.000 0.878 581 D CB 0.477 41.265 40.800 -0.020 0.000 1.198 581 D HN 0.264 nan 8.370 nan 0.000 0.446 582 P HA -0.139 nan 4.420 nan 0.000 0.220 582 P C 0.816 178.101 177.300 -0.025 0.000 1.148 582 P CA 1.007 64.093 63.100 -0.024 0.000 0.803 582 P CB 0.286 31.978 31.700 -0.014 0.000 0.782 583 E N 0.527 120.714 120.200 -0.021 0.000 2.409 583 E HA -0.140 4.208 4.350 -0.002 0.000 0.198 583 E C 0.714 177.298 176.600 -0.027 0.000 1.024 583 E CA 0.948 57.336 56.400 -0.021 0.000 0.861 583 E CB -0.470 29.220 29.700 -0.016 0.000 0.788 583 E HN 0.282 nan 8.360 nan 0.000 0.521 584 E N -0.402 119.778 120.200 -0.033 0.000 2.548 584 E HA 0.267 4.616 4.350 -0.002 0.000 0.206 584 E C 0.668 177.237 176.600 -0.052 0.000 1.005 584 E CA 0.463 56.839 56.400 -0.041 0.000 0.951 584 E CB 0.959 30.634 29.700 -0.042 0.000 1.035 584 E HN 0.369 nan 8.360 nan 0.000 0.470 585 G N -0.253 108.516 108.800 -0.051 0.000 2.176 585 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.232 585 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.232 585 G C 0.706 175.559 174.900 -0.079 0.000 0.986 585 G CA -0.228 44.834 45.100 -0.064 0.000 0.643 585 G HN 0.524 nan 8.290 nan 0.000 0.522 586 G N -0.576 108.183 108.800 -0.068 0.000 2.684 586 G HA2 0.482 4.441 3.960 -0.002 0.000 0.255 586 G HA3 0.482 4.441 3.960 -0.002 0.000 0.255 586 G C 0.578 175.444 174.900 -0.055 0.000 1.219 586 G CA 0.193 45.249 45.100 -0.073 0.000 0.901 586 G HN 0.863 nan 8.290 nan 0.000 0.548 587 M N -0.049 119.525 119.600 -0.043 0.000 2.249 587 M HA 0.166 4.644 4.480 -0.002 0.000 0.340 587 M C 0.635 176.937 176.300 0.003 0.000 1.166 587 M CA 0.134 55.429 55.300 -0.009 0.000 1.115 587 M CB 0.443 33.064 32.600 0.035 0.000 1.606 587 M HN 0.414 nan 8.290 nan 0.000 0.448 588 R N 5.219 125.725 120.500 0.010 0.000 2.438 588 R HA 0.361 4.700 4.340 -0.002 0.000 0.287 588 R C -2.276 174.038 176.300 0.025 0.000 1.077 588 R CA -1.281 54.827 56.100 0.013 0.000 1.034 588 R CB 0.136 30.443 30.300 0.013 0.000 0.993 588 R HN 0.490 nan 8.270 nan 0.000 0.459 589 P HA 0.050 nan 4.420 nan 0.000 0.278 589 P C -0.766 176.554 177.300 0.034 0.000 1.258 589 P CA -0.597 62.523 63.100 0.033 0.000 0.811 589 P CB 0.667 32.385 31.700 0.029 0.000 1.063 590 N N 1.089 119.814 118.700 0.042 0.000 3.027 590 N HA -0.011 4.728 4.740 -0.002 0.000 0.309 590 N C 0.740 176.270 175.510 0.034 0.000 1.222 590 N CA 0.304 53.379 53.050 0.041 0.000 1.187 590 N CB -0.611 37.906 38.487 0.050 0.000 1.458 590 N HN 0.422 nan 8.380 nan 0.000 0.535 591 Q N 0.863 120.680 119.800 0.028 0.000 2.388 591 Q HA 0.137 4.476 4.340 -0.002 0.000 0.607 591 Q C -0.285 175.727 176.000 0.021 0.000 1.050 591 Q CA 0.204 56.020 55.803 0.022 0.000 0.662 591 Q CB 0.252 29.001 28.738 0.018 0.000 4.101 591 Q HN 0.327 nan 8.270 nan 0.000 0.292 592 M N 0.376 119.987 119.600 0.017 0.000 4.028 592 M HA -0.081 4.398 4.480 -0.002 0.000 0.157 592 M C -2.073 174.236 176.300 0.014 0.000 1.528 592 M CA 0.106 55.415 55.300 0.016 0.000 1.091 592 M CB -1.408 31.203 32.600 0.018 0.000 1.345 592 M HN 0.279 nan 8.290 nan 0.000 0.215 593 V N 4.780 124.701 119.914 0.012 0.000 2.850 593 V HA 0.707 4.826 4.120 -0.002 0.000 0.315 593 V C 0.985 177.084 176.094 0.009 0.000 1.064 593 V CA -0.819 61.487 62.300 0.010 0.000 0.979 593 V CB 1.888 33.717 31.823 0.009 0.000 1.039 593 V HN 0.756 nan 8.190 nan 0.000 0.452 594 L N 0.851 122.079 121.223 0.008 0.000 2.777 594 L HA 0.453 4.792 4.340 -0.002 0.000 0.195 594 L C 1.566 178.440 176.870 0.006 0.000 1.190 594 L CA -0.305 54.540 54.840 0.007 0.000 0.933 594 L CB -0.772 41.291 42.059 0.007 0.000 1.758 594 L HN 0.574 nan 8.230 nan 0.000 0.515 595 T N -0.988 113.569 114.554 0.005 0.000 2.897 595 T HA -0.053 4.296 4.350 -0.002 0.000 0.271 595 T C 0.850 175.552 174.700 0.004 0.000 1.084 595 T CA 1.262 63.364 62.100 0.004 0.000 1.123 595 T CB -0.530 68.341 68.868 0.004 0.000 0.865 595 T HN 0.791 nan 8.240 nan 0.000 0.496 596 S N 0.000 115.702 115.700 0.004 0.000 2.498 596 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 596 S CA 0.000 58.202 58.200 0.004 0.000 1.107 596 S CB 0.000 63.202 63.200 0.003 0.000 0.593 596 S HN 0.000 nan 8.310 nan 0.000 0.517