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 1cy1_1_A DATA FIRST_RESID 2 DATA SEQUENCE GKALVIVESP AKAKTINKYL GSDYVVKSSV GHIRDLPXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXRGALVNRM 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 PNQYAXXXXX XEAHEAIRPS 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 0.000 174.888 174.900 -0.020 0.000 0.946 2 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 3 K N 0.447 120.832 120.400 -0.024 0.000 2.149 3 K HA 0.657 4.975 4.320 -0.002 0.000 0.245 3 K C 0.632 177.233 176.600 0.001 0.000 1.024 3 K CA 0.137 56.396 56.287 -0.046 0.000 0.899 3 K CB 0.979 33.451 32.500 -0.047 0.000 1.038 3 K HN 0.229 nan 8.250 nan 0.000 0.496 4 A N 1.141 123.952 122.820 -0.015 0.000 2.316 4 A HA 0.378 4.697 4.320 -0.002 0.000 0.284 4 A C -0.986 176.740 177.584 0.237 0.000 1.115 4 A CA -0.527 51.616 52.037 0.177 0.000 0.812 4 A CB 0.382 19.522 19.000 0.234 0.000 1.064 4 A HN 0.503 nan 8.150 nan 0.000 0.489 5 L N 2.995 124.402 121.223 0.306 0.000 2.296 5 L HA 0.632 4.970 4.340 -0.002 0.000 0.286 5 L C -0.819 176.275 176.870 0.373 0.000 1.023 5 L CA -0.114 54.876 54.840 0.250 0.000 0.812 5 L CB 1.578 43.722 42.059 0.141 0.000 1.223 5 L HN 0.371 nan 8.230 nan 0.000 0.421 6 V N 6.830 126.925 119.914 0.301 0.000 2.384 6 V HA 0.494 4.612 4.120 -0.002 0.000 0.287 6 V C 0.038 176.265 176.094 0.221 0.000 1.020 6 V CA -0.429 62.067 62.300 0.327 0.000 0.850 6 V CB 1.463 33.432 31.823 0.243 0.000 0.987 6 V HN 0.613 nan 8.190 nan 0.000 0.436 7 I N 5.921 126.624 120.570 0.222 0.000 2.378 7 I HA 0.680 4.849 4.170 -0.002 0.000 0.291 7 I C -0.200 176.000 176.117 0.139 0.000 0.992 7 I CA -0.795 60.594 61.300 0.148 0.000 1.154 7 I CB 1.915 39.988 38.000 0.121 0.000 1.315 7 I HN 0.524 nan 8.210 nan 0.000 0.448 8 V N 2.696 122.676 119.914 0.110 0.000 3.126 8 V HA 0.536 4.655 4.120 -0.002 0.000 0.314 8 V C 0.555 176.686 176.094 0.062 0.000 1.138 8 V CA -0.616 61.748 62.300 0.106 0.000 1.034 8 V CB 1.973 33.871 31.823 0.127 0.000 1.075 8 V HN 0.820 nan 8.190 nan 0.000 0.442 9 E N 0.874 121.104 120.200 0.052 0.000 2.479 9 E HA 0.179 4.527 4.350 -0.002 0.000 0.193 9 E C 0.525 177.142 176.600 0.029 0.000 1.049 9 E CA 0.803 57.214 56.400 0.018 0.000 0.870 9 E CB 0.405 30.090 29.700 -0.024 0.000 0.944 9 E HN 0.982 nan 8.360 nan 0.000 0.492 10 S N -0.606 115.120 115.700 0.043 0.000 2.556 10 S HA 0.441 4.910 4.470 -0.002 0.000 0.271 10 S C -2.611 172.002 174.600 0.021 0.000 1.135 10 S CA -1.310 56.911 58.200 0.035 0.000 0.858 10 S CB 2.473 65.701 63.200 0.045 0.000 1.114 10 S HN -0.329 nan 8.310 nan 0.000 0.468 11 P HA -0.014 nan 4.420 nan 0.000 0.215 11 P C 1.737 179.025 177.300 -0.020 0.000 1.157 11 P CA 2.215 65.313 63.100 -0.003 0.000 0.868 11 P CB -0.174 31.524 31.700 -0.004 0.000 0.788 12 A N 0.187 122.995 122.820 -0.020 0.000 1.892 12 A HA -0.291 4.028 4.320 -0.002 0.000 0.218 12 A C 2.295 179.839 177.584 -0.067 0.000 1.188 12 A CA 2.372 54.383 52.037 -0.044 0.000 0.631 12 A CB -1.400 17.581 19.000 -0.032 0.000 0.822 12 A HN 0.162 nan 8.150 nan 0.000 0.447 13 K N -0.535 119.840 120.400 -0.041 0.000 2.148 13 K HA 0.002 4.321 4.320 -0.002 0.000 0.204 13 K C 2.074 178.644 176.600 -0.050 0.000 1.050 13 K CA 1.083 57.338 56.287 -0.054 0.000 0.942 13 K CB -0.302 32.210 32.500 0.019 0.000 0.724 13 K HN 0.382 nan 8.250 nan 0.000 0.446 14 A N 1.738 124.541 122.820 -0.028 0.000 1.873 14 A HA -0.196 4.123 4.320 -0.002 0.000 0.215 14 A C 2.051 179.590 177.584 -0.076 0.000 1.186 14 A CA 1.745 53.764 52.037 -0.031 0.000 0.616 14 A CB -0.525 18.467 19.000 -0.012 0.000 0.823 14 A HN 0.380 nan 8.150 nan 0.000 0.442 15 K N -0.786 119.562 120.400 -0.087 0.000 2.032 15 K HA -0.160 4.158 4.320 -0.002 0.000 0.209 15 K C 2.014 178.509 176.600 -0.175 0.000 1.048 15 K CA 2.016 58.233 56.287 -0.118 0.000 0.927 15 K CB -0.416 32.021 32.500 -0.105 0.000 0.712 15 K HN 0.454 nan 8.250 nan 0.000 0.441 16 T N 1.658 116.104 114.554 -0.180 0.000 2.708 16 T HA -0.145 4.204 4.350 -0.002 0.000 0.266 16 T C 1.819 176.373 174.700 -0.243 0.000 1.037 16 T CA 1.475 63.441 62.100 -0.222 0.000 1.146 16 T CB -0.181 68.566 68.868 -0.201 0.000 0.865 16 T HN 0.308 nan 8.240 nan 0.000 0.435 17 I N 1.189 121.657 120.570 -0.171 0.000 2.676 17 I HA -0.101 4.067 4.170 -0.002 0.000 0.259 17 I C 2.098 178.084 176.117 -0.219 0.000 1.194 17 I CA 0.908 62.120 61.300 -0.146 0.000 1.473 17 I CB -0.078 37.846 38.000 -0.127 0.000 1.096 17 I HN 0.101 nan 8.210 nan 0.000 0.443 18 N N 1.225 119.791 118.700 -0.223 0.000 2.381 18 N HA -0.149 4.590 4.740 -0.002 0.000 0.182 18 N C 1.547 176.883 175.510 -0.289 0.000 1.025 18 N CA 1.079 54.001 53.050 -0.213 0.000 0.888 18 N CB 0.008 38.405 38.487 -0.150 0.000 0.965 18 N HN 0.304 nan 8.380 nan 0.000 0.438 19 K N -1.048 119.067 120.400 -0.474 0.000 2.366 19 K HA -0.055 4.264 4.320 -0.002 0.000 0.198 19 K C 0.275 176.465 176.600 -0.683 0.000 1.044 19 K CA 0.756 56.661 56.287 -0.637 0.000 0.973 19 K CB 0.121 32.069 32.500 -0.921 0.000 0.767 19 K HN 0.362 nan 8.250 nan 0.000 0.475 20 Y N 0.069 120.255 120.300 -0.189 0.000 2.481 20 Y HA 0.285 4.833 4.550 -0.002 0.000 0.247 20 Y C 0.255 175.980 175.900 -0.291 0.000 1.151 20 Y CA -0.384 57.589 58.100 -0.212 0.000 1.238 20 Y CB 0.433 38.756 38.460 -0.229 0.000 1.179 20 Y HN -0.182 nan 8.280 nan 0.000 0.524 21 L N 0.243 121.328 121.223 -0.230 0.000 2.313 21 L HA 0.627 4.966 4.340 -0.002 0.000 0.283 21 L C 0.938 177.769 176.870 -0.065 0.000 1.013 21 L CA -0.966 53.669 54.840 -0.343 0.000 0.816 21 L CB 1.471 43.190 42.059 -0.566 0.000 1.236 21 L HN 0.178 nan 8.230 nan 0.000 0.419 22 G N 0.713 109.577 108.800 0.106 0.000 2.716 22 G HA2 0.081 4.040 3.960 -0.002 0.000 0.251 22 G HA3 0.081 4.040 3.960 -0.002 0.000 0.251 22 G C 1.039 175.996 174.900 0.095 0.000 1.224 22 G CA 0.139 45.299 45.100 0.100 0.000 0.891 22 G HN 0.782 nan 8.290 nan 0.000 0.561 23 S N -0.833 114.875 115.700 0.013 0.000 2.465 23 S HA -0.132 4.337 4.470 -0.002 0.000 0.241 23 S C 1.353 175.923 174.600 -0.050 0.000 1.000 23 S CA 1.615 59.807 58.200 -0.013 0.000 0.964 23 S CB -0.109 63.076 63.200 -0.025 0.000 0.763 23 S HN 0.523 nan 8.310 nan 0.000 0.512 24 D N 0.303 120.629 120.400 -0.124 0.000 2.310 24 D HA 0.104 4.743 4.640 -0.002 0.000 0.212 24 D C -0.307 175.763 176.300 -0.383 0.000 0.965 24 D CA 0.749 54.576 54.000 -0.288 0.000 0.879 24 D CB -0.070 40.461 40.800 -0.448 0.000 0.921 24 D HN 0.540 nan 8.370 nan 0.000 0.510 25 Y N -0.781 119.471 120.300 -0.080 0.000 2.420 25 Y HA 0.488 5.037 4.550 -0.002 0.000 0.334 25 Y C 0.075 175.943 175.900 -0.054 0.000 1.094 25 Y CA -1.105 56.945 58.100 -0.084 0.000 1.126 25 Y CB 1.656 39.996 38.460 -0.200 0.000 1.217 25 Y HN -0.422 nan 8.280 nan 0.000 0.462 26 V N 3.893 123.896 119.914 0.148 0.000 2.340 26 V HA 0.251 4.370 4.120 -0.002 0.000 0.277 26 V C -0.543 175.606 176.094 0.091 0.000 1.017 26 V CA -0.915 61.436 62.300 0.085 0.000 0.820 26 V CB 0.872 32.732 31.823 0.062 0.000 1.028 26 V HN 0.556 nan 8.190 nan 0.000 0.436 27 V N 4.333 124.280 119.914 0.055 0.000 2.614 27 V HA 0.495 4.614 4.120 -0.002 0.000 0.291 27 V C 0.104 176.224 176.094 0.043 0.000 1.049 27 V CA -0.128 62.200 62.300 0.047 0.000 1.038 27 V CB 1.422 33.245 31.823 -0.001 0.000 0.980 27 V HN 0.820 nan 8.190 nan 0.000 0.481 28 K N 3.082 123.517 120.400 0.059 0.000 2.565 28 K HA 0.457 4.776 4.320 -0.002 0.000 0.251 28 K C -0.490 176.140 176.600 0.050 0.000 0.956 28 K CA -0.198 56.116 56.287 0.046 0.000 0.809 28 K CB 1.980 34.509 32.500 0.049 0.000 1.267 28 K HN 0.816 nan 8.250 nan 0.000 0.438 29 S N 1.526 117.248 115.700 0.035 0.000 2.585 29 S HA 0.278 4.747 4.470 -0.002 0.000 0.277 29 S C 0.702 175.319 174.600 0.029 0.000 1.241 29 S CA 0.085 58.306 58.200 0.035 0.000 1.041 29 S CB 1.438 64.654 63.200 0.027 0.000 0.987 29 S HN 0.667 nan 8.310 nan 0.000 0.512 30 S N 2.028 117.743 115.700 0.026 0.000 2.528 30 S HA 0.042 4.510 4.470 -0.002 0.000 0.219 30 S C 0.936 175.546 174.600 0.016 0.000 0.985 30 S CA 0.253 58.464 58.200 0.018 0.000 0.914 30 S CB -0.719 62.486 63.200 0.008 0.000 0.776 30 S HN 1.884 nan 8.310 nan 0.000 0.526 31 V N 1.236 121.161 119.914 0.019 0.000 5.825 31 V HA 0.089 4.208 4.120 -0.002 0.000 0.234 31 V C 0.409 176.522 176.094 0.033 0.000 0.670 31 V CA 0.922 63.236 62.300 0.024 0.000 0.559 31 V CB -1.495 30.342 31.823 0.023 0.000 0.240 31 V HN 1.539 nan 8.190 nan 0.000 0.545 32 G N 3.163 111.981 108.800 0.030 0.000 2.359 32 G HA2 0.128 4.086 3.960 -0.002 0.000 0.303 32 G HA3 0.128 4.086 3.960 -0.002 0.000 0.303 32 G C -0.373 174.545 174.900 0.030 0.000 1.293 32 G CA 0.124 45.270 45.100 0.077 0.000 0.964 32 G HN 0.819 nan 8.290 nan 0.000 0.531 33 H N -0.056 119.005 119.070 -0.015 0.000 2.548 33 H HA 0.286 4.841 4.556 -0.002 0.000 0.268 33 H C 2.419 177.693 175.328 -0.091 0.000 0.975 33 H CA 0.939 56.960 56.048 -0.046 0.000 1.195 33 H CB 0.120 29.843 29.762 -0.065 0.000 1.397 33 H HN 0.524 nan 8.280 nan 0.000 0.572 34 I N -1.245 119.345 120.570 0.034 0.000 4.497 34 I HA -0.421 3.748 4.170 -0.002 0.000 0.059 34 I C 0.966 177.048 176.117 -0.058 0.000 0.607 34 I CA 1.602 62.891 61.300 -0.017 0.000 0.958 34 I CB -0.807 37.173 38.000 -0.033 0.000 0.864 34 I HN 0.341 nan 8.210 nan 0.000 0.166 35 R N 0.634 121.043 120.500 -0.152 0.000 2.808 35 R HA 0.555 4.894 4.340 -0.002 0.000 0.272 35 R C -1.343 174.748 176.300 -0.348 0.000 0.995 35 R CA -0.180 55.788 56.100 -0.219 0.000 0.917 35 R CB 2.560 32.715 30.300 -0.241 0.000 1.217 35 R HN 0.330 nan 8.270 nan 0.000 0.471 36 D N 0.955 121.271 120.400 -0.139 0.000 2.804 36 D HA 0.186 4.825 4.640 -0.002 0.000 0.309 36 D C -1.242 175.200 176.300 0.237 0.000 1.311 36 D CA -0.571 53.431 54.000 0.003 0.000 0.765 36 D CB 0.810 41.581 40.800 -0.048 0.000 1.293 36 D HN 0.376 nan 8.370 nan 0.000 0.434 37 L N 1.019 122.421 121.223 0.299 0.000 2.476 37 L HA 0.373 4.712 4.340 -0.002 0.000 0.264 37 L C -1.514 175.418 176.870 0.103 0.000 1.224 37 L CA -1.299 53.659 54.840 0.197 0.000 0.821 37 L CB -0.172 41.987 42.059 0.166 0.000 1.101 37 L HN 0.426 nan 8.230 nan 0.000 0.488 65 G N 1.897 110.648 108.800 -0.082 0.000 2.448 65 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.219 65 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.219 65 G C 1.203 176.096 174.900 -0.013 0.000 1.127 65 G CA 0.763 45.838 45.100 -0.042 0.000 0.766 65 G HN 0.710 nan 8.290 nan 0.000 0.552 66 A N 0.612 123.431 122.820 -0.001 0.000 1.908 66 A HA 0.007 4.326 4.320 -0.002 0.000 0.218 66 A C 2.344 179.966 177.584 0.063 0.000 1.181 66 A CA 1.413 53.468 52.037 0.031 0.000 0.627 66 A CB -0.464 18.559 19.000 0.038 0.000 0.818 66 A HN 0.384 nan 8.150 nan 0.000 0.445 67 L N -0.250 121.018 121.223 0.074 0.000 2.056 67 L HA -0.141 4.198 4.340 -0.002 0.000 0.207 67 L C 2.471 179.395 176.870 0.091 0.000 1.078 67 L CA 1.451 56.369 54.840 0.129 0.000 0.749 67 L CB -0.254 41.907 42.059 0.170 0.000 0.901 67 L HN 0.269 nan 8.230 nan 0.000 0.433 68 V N 0.259 120.208 119.914 0.060 0.000 2.332 68 V HA -0.321 3.798 4.120 -0.002 0.000 0.248 68 V C 2.252 178.320 176.094 -0.043 0.000 1.055 68 V CA 2.066 64.364 62.300 -0.004 0.000 1.038 68 V CB -0.816 31.000 31.823 -0.011 0.000 0.651 68 V HN 0.532 nan 8.190 nan 0.000 0.450 69 N N -0.019 118.670 118.700 -0.019 0.000 2.142 69 N HA -0.141 4.598 4.740 -0.002 0.000 0.186 69 N C 2.050 177.573 175.510 0.022 0.000 1.023 69 N CA 1.290 54.330 53.050 -0.016 0.000 0.852 69 N CB -0.153 38.330 38.487 -0.008 0.000 0.998 69 N HN 0.493 nan 8.380 nan 0.000 0.424 70 R N 0.556 121.091 120.500 0.058 0.000 2.081 70 R HA -0.002 4.337 4.340 -0.002 0.000 0.235 70 R C 2.247 178.505 176.300 -0.070 0.000 1.131 70 R CA 1.121 57.294 56.100 0.121 0.000 0.960 70 R CB -0.175 30.296 30.300 0.285 0.000 0.856 70 R HN 0.295 nan 8.270 nan 0.000 0.436 71 M N -1.164 118.297 119.600 -0.231 0.000 2.236 71 M HA 0.075 4.554 4.480 -0.002 0.000 0.266 71 M C 1.402 177.535 176.300 -0.279 0.000 1.070 71 M CA 1.328 56.331 55.300 -0.495 0.000 1.137 71 M CB 0.175 32.542 32.600 -0.388 0.000 1.378 71 M HN 0.496 nan 8.290 nan 0.000 0.426 72 G N 0.938 109.643 108.800 -0.158 0.000 2.159 72 G HA2 -0.204 3.754 3.960 -0.002 0.000 0.256 72 G HA3 -0.204 3.754 3.960 -0.002 0.000 0.256 72 G C -0.087 174.678 174.900 -0.226 0.000 0.977 72 G CA 0.182 45.223 45.100 -0.097 0.000 0.652 72 G HN 0.405 nan 8.290 nan 0.000 0.531 73 V N 0.145 119.874 119.914 -0.309 0.000 2.841 73 V HA 0.692 4.811 4.120 -0.002 0.000 0.310 73 V C -1.569 174.289 176.094 -0.395 0.000 1.090 73 V CA -0.755 61.265 62.300 -0.467 0.000 0.930 73 V CB 2.145 33.525 31.823 -0.738 0.000 1.014 73 V HN 0.196 nan 8.190 nan 0.000 0.425 74 D N 6.144 126.283 120.400 -0.434 0.000 2.464 74 D HA 0.450 5.089 4.640 -0.002 0.000 0.243 74 D C -2.138 173.558 176.300 -1.006 0.000 1.104 74 D CA -1.676 52.028 54.000 -0.493 0.000 0.883 74 D CB 2.523 43.176 40.800 -0.245 0.000 1.050 74 D HN 0.268 nan 8.370 nan 0.000 0.524 75 P HA -0.004 nan 4.420 nan 0.000 0.225 75 P C 1.002 177.128 177.300 -1.956 0.000 1.148 75 P CA 0.657 62.090 63.100 -2.778 0.000 0.779 75 P CB 0.213 29.858 31.700 -3.424 0.000 0.780 76 W N -2.049 118.703 121.300 -0.913 0.000 3.114 76 W HA 0.158 4.817 4.660 -0.002 0.000 0.279 76 W C 0.472 176.706 176.519 -0.476 0.000 1.277 76 W CA 0.415 57.394 57.345 -0.609 0.000 1.630 76 W CB -0.548 28.588 29.460 -0.540 0.000 1.087 76 W HN 0.234 nan 8.180 nan 0.000 0.637 77 H N 0.486 119.420 119.070 -0.227 0.000 2.474 77 H HA 0.157 4.711 4.556 -0.002 0.000 0.250 77 H C 0.247 175.448 175.328 -0.211 0.000 1.307 77 H CA -0.253 55.703 56.048 -0.154 0.000 1.058 77 H CB -0.513 29.191 29.762 -0.097 0.000 1.693 77 H HN -0.002 nan 8.280 nan 0.000 0.552 78 N N 1.176 119.763 118.700 -0.188 0.000 2.721 78 N HA -0.227 4.511 4.740 -0.002 0.000 0.249 78 N C -0.875 174.602 175.510 -0.056 0.000 1.072 78 N CA 0.329 53.316 53.050 -0.105 0.000 0.710 78 N CB -0.517 37.980 38.487 0.017 0.000 0.993 78 N HN 0.710 nan 8.380 nan 0.000 0.547 79 W N -0.883 120.283 121.300 -0.223 0.000 5.121 79 W HA -0.226 4.433 4.660 -0.002 0.000 0.372 79 W C 0.553 176.990 176.519 -0.137 0.000 1.394 79 W CA 0.786 57.976 57.345 -0.258 0.000 0.885 79 W CB -2.003 27.299 29.460 -0.263 0.000 2.520 79 W HN 0.342 nan 8.180 nan 0.000 1.455 80 E N 1.244 121.434 120.200 -0.017 0.000 2.376 80 E HA 0.443 4.792 4.350 -0.002 0.000 0.266 80 E C 0.684 177.252 176.600 -0.053 0.000 1.009 80 E CA 0.502 56.931 56.400 0.048 0.000 0.902 80 E CB 0.588 30.314 29.700 0.043 0.000 0.972 80 E HN 0.230 nan 8.360 nan 0.000 0.439 81 A N 4.193 127.004 122.820 -0.016 0.000 2.299 81 A HA 0.412 4.731 4.320 -0.002 0.000 0.332 81 A C -1.264 176.217 177.584 -0.172 0.000 1.131 81 A CA -0.591 51.305 52.037 -0.236 0.000 0.844 81 A CB 1.119 19.918 19.000 -0.336 0.000 1.251 81 A HN 0.813 nan 8.150 nan 0.000 0.486 82 H N 0.325 119.162 119.070 -0.388 0.000 2.854 82 H HA 0.537 5.092 4.556 -0.002 0.000 0.275 82 H C -2.007 173.226 175.328 -0.157 0.000 1.198 82 H CA -0.442 55.489 56.048 -0.195 0.000 1.489 82 H CB -0.199 29.501 29.762 -0.103 0.000 1.519 82 H HN 0.491 nan 8.280 nan 0.000 0.503 83 Y N 2.719 122.984 120.300 -0.059 0.000 2.323 83 Y HA 0.307 4.856 4.550 -0.002 0.000 0.331 83 Y C 0.518 176.296 175.900 -0.204 0.000 1.092 83 Y CA -0.773 57.293 58.100 -0.056 0.000 1.150 83 Y CB 1.060 39.584 38.460 0.107 0.000 1.200 83 Y HN 0.537 nan 8.280 nan 0.000 0.472 84 E N 1.560 121.755 120.200 -0.008 0.000 2.293 84 E HA 0.511 4.860 4.350 -0.002 0.000 0.270 84 E C -0.988 175.602 176.600 -0.016 0.000 0.879 84 E CA -1.261 55.102 56.400 -0.060 0.000 0.756 84 E CB 2.307 31.953 29.700 -0.090 0.000 1.208 84 E HN 0.458 nan 8.360 nan 0.000 0.428 85 V N 0.761 120.663 119.914 -0.019 0.000 2.617 85 V HA 0.051 4.170 4.120 -0.002 0.000 0.304 85 V C 0.306 176.397 176.094 -0.007 0.000 1.040 85 V CA -0.551 61.737 62.300 -0.019 0.000 1.149 85 V CB -0.394 31.420 31.823 -0.015 0.000 0.914 85 V HN 0.530 nan 8.190 nan 0.000 0.487 86 L N 5.967 127.186 121.223 -0.006 0.000 2.473 86 L HA 0.331 4.670 4.340 -0.002 0.000 0.265 86 L C -1.798 175.079 176.870 0.011 0.000 1.243 86 L CA -1.029 53.815 54.840 0.006 0.000 0.822 86 L CB -1.006 41.059 42.059 0.009 0.000 1.101 86 L HN 0.573 nan 8.230 nan 0.000 0.507 87 P HA 0.129 nan 4.420 nan 0.000 0.265 87 P C 0.641 177.949 177.300 0.015 0.000 1.193 87 P CA 0.986 64.096 63.100 0.016 0.000 0.765 87 P CB 0.461 32.171 31.700 0.018 0.000 0.823 88 G N 2.485 111.293 108.800 0.013 0.000 2.205 88 G HA2 -0.318 3.640 3.960 -0.002 0.000 0.269 88 G HA3 -0.318 3.640 3.960 -0.002 0.000 0.269 88 G C 1.162 176.068 174.900 0.011 0.000 0.977 88 G CA 0.282 45.389 45.100 0.012 0.000 0.652 88 G HN 0.473 nan 8.290 nan 0.000 0.539 89 K N 0.138 120.544 120.400 0.010 0.000 2.361 89 K HA 0.121 4.439 4.320 -0.002 0.000 0.196 89 K C 1.995 178.597 176.600 0.004 0.000 1.039 89 K CA 1.066 57.357 56.287 0.008 0.000 1.001 89 K CB 0.067 32.570 32.500 0.006 0.000 0.795 89 K HN 0.523 nan 8.250 nan 0.000 0.495 90 E N 2.175 122.377 120.200 0.005 0.000 2.209 90 E HA -0.188 4.161 4.350 -0.002 0.000 0.196 90 E C 1.829 178.432 176.600 0.005 0.000 0.993 90 E CA 1.404 57.806 56.400 0.003 0.000 0.819 90 E CB 0.059 29.762 29.700 0.006 0.000 0.745 90 E HN 0.208 nan 8.360 nan 0.000 0.477 91 K N -0.271 120.133 120.400 0.006 0.000 2.025 91 K HA -0.082 4.236 4.320 -0.002 0.000 0.207 91 K C 1.940 178.544 176.600 0.007 0.000 1.049 91 K CA 1.465 57.756 56.287 0.007 0.000 0.933 91 K CB -0.059 32.446 32.500 0.008 0.000 0.714 91 K HN 0.111 nan 8.250 nan 0.000 0.438 92 V N 1.247 121.166 119.914 0.008 0.000 2.343 92 V HA -0.230 3.888 4.120 -0.002 0.000 0.247 92 V C 2.437 178.536 176.094 0.008 0.000 1.051 92 V CA 1.491 63.797 62.300 0.009 0.000 1.036 92 V CB -0.333 31.496 31.823 0.010 0.000 0.654 92 V HN 0.142 nan 8.190 nan 0.000 0.451 93 V N 1.351 121.268 119.914 0.004 0.000 2.233 93 V HA -0.263 3.855 4.120 -0.002 0.000 0.247 93 V C 2.678 178.775 176.094 0.004 0.000 1.050 93 V CA 2.493 64.794 62.300 0.001 0.000 1.010 93 V CB -1.094 30.726 31.823 -0.005 0.000 0.637 93 V HN 0.761 nan 8.190 nan 0.000 0.444 94 S N -0.473 115.230 115.700 0.005 0.000 2.469 94 S HA -0.233 4.236 4.470 -0.002 0.000 0.238 94 S C 1.820 176.425 174.600 0.008 0.000 0.998 94 S CA 1.660 59.864 58.200 0.006 0.000 0.957 94 S CB -0.402 62.801 63.200 0.005 0.000 0.764 94 S HN 0.769 nan 8.310 nan 0.000 0.514 95 E N 0.875 121.081 120.200 0.009 0.000 2.170 95 E HA 0.095 4.444 4.350 -0.002 0.000 0.191 95 E C 1.860 178.469 176.600 0.015 0.000 0.981 95 E CA 0.342 56.749 56.400 0.011 0.000 0.830 95 E CB -0.069 29.638 29.700 0.011 0.000 0.775 95 E HN 0.553 nan 8.360 nan 0.000 0.470 96 L N 0.553 121.786 121.223 0.017 0.000 2.095 96 L HA -0.075 4.264 4.340 -0.002 0.000 0.204 96 L C 2.499 179.383 176.870 0.024 0.000 1.080 96 L CA 0.844 55.699 54.840 0.025 0.000 0.759 96 L CB -0.204 41.872 42.059 0.028 0.000 0.914 96 L HN 0.020 nan 8.230 nan 0.000 0.439 97 K N 0.351 120.762 120.400 0.018 0.000 2.009 97 K HA -0.260 4.058 4.320 -0.002 0.000 0.210 97 K C 2.101 178.706 176.600 0.009 0.000 1.049 97 K CA 2.070 58.365 56.287 0.015 0.000 0.929 97 K CB -0.250 32.256 32.500 0.010 0.000 0.714 97 K HN 0.474 nan 8.250 nan 0.000 0.440 98 Q N 0.761 120.566 119.800 0.008 0.000 2.226 98 Q HA -0.113 4.226 4.340 -0.002 0.000 0.204 98 Q C 1.939 177.943 176.000 0.006 0.000 0.975 98 Q CA 1.112 56.918 55.803 0.005 0.000 0.866 98 Q CB -0.287 28.454 28.738 0.005 0.000 0.915 98 Q HN 0.304 nan 8.270 nan 0.000 0.440 99 L N 0.378 121.608 121.223 0.012 0.000 2.217 99 L HA -0.008 4.330 4.340 -0.002 0.000 0.211 99 L C 2.523 179.400 176.870 0.012 0.000 1.107 99 L CA 0.689 55.539 54.840 0.016 0.000 0.783 99 L CB -0.429 41.646 42.059 0.027 0.000 0.919 99 L HN 0.350 nan 8.230 nan 0.000 0.442 100 A N 0.778 123.601 122.820 0.004 0.000 1.930 100 A HA -0.166 4.153 4.320 -0.002 0.000 0.215 100 A C 2.133 179.697 177.584 -0.032 0.000 1.176 100 A CA 1.136 53.161 52.037 -0.021 0.000 0.632 100 A CB -0.345 18.640 19.000 -0.026 0.000 0.819 100 A HN 0.574 nan 8.150 nan 0.000 0.445 101 E N 0.185 120.374 120.200 -0.019 0.000 2.338 101 E HA -0.139 4.210 4.350 -0.002 0.000 0.197 101 E C 1.061 177.653 176.600 -0.014 0.000 1.007 101 E CA 1.101 57.490 56.400 -0.019 0.000 0.849 101 E CB -0.186 29.508 29.700 -0.010 0.000 0.774 101 E HN 0.544 nan 8.360 nan 0.000 0.506 102 K N 0.448 120.843 120.400 -0.009 0.000 2.372 102 K HA 0.317 4.636 4.320 -0.002 0.000 0.200 102 K C -0.116 176.483 176.600 -0.001 0.000 1.022 102 K CA 0.057 56.342 56.287 -0.004 0.000 1.125 102 K CB 1.291 33.791 32.500 0.000 0.000 0.855 102 K HN 0.094 nan 8.250 nan 0.000 0.524 103 A N 0.862 123.679 122.820 -0.005 0.000 2.355 103 A HA 0.265 4.583 4.320 -0.002 0.000 0.317 103 A C -0.132 177.451 177.584 -0.002 0.000 1.094 103 A CA -0.651 51.392 52.037 0.009 0.000 0.764 103 A CB 0.973 19.990 19.000 0.027 0.000 1.230 103 A HN 0.011 nan 8.150 nan 0.000 0.448 104 D N -0.283 120.135 120.400 0.029 0.000 2.347 104 D HA 0.052 4.690 4.640 -0.002 0.000 0.213 104 D C -0.369 175.987 176.300 0.094 0.000 0.985 104 D CA 1.485 55.508 54.000 0.039 0.000 0.879 104 D CB 0.147 40.971 40.800 0.040 0.000 0.919 104 D HN 0.653 nan 8.370 nan 0.000 0.526 105 H N -1.179 117.867 119.070 -0.041 0.000 3.112 105 H HA 0.360 4.915 4.556 -0.002 0.000 0.347 105 H C -1.430 173.836 175.328 -0.103 0.000 1.188 105 H CA -0.522 55.452 56.048 -0.124 0.000 1.240 105 H CB 1.127 30.837 29.762 -0.086 0.000 1.920 105 H HN -0.250 nan 8.280 nan 0.000 0.535 106 I N 4.710 124.882 120.570 -0.663 0.000 2.362 106 I HA 0.221 4.390 4.170 -0.002 0.000 0.289 106 I C -0.899 175.045 176.117 -0.288 0.000 0.994 106 I CA -0.662 60.444 61.300 -0.322 0.000 1.158 106 I CB 0.940 38.679 38.000 -0.436 0.000 1.315 106 I HN 0.482 nan 8.210 nan 0.000 0.451 107 Y N 6.316 126.696 120.300 0.134 0.000 2.331 107 Y HA 0.467 5.016 4.550 -0.002 0.000 0.338 107 Y C -0.139 175.845 175.900 0.141 0.000 0.976 107 Y CA -0.691 57.516 58.100 0.178 0.000 1.137 107 Y CB 1.275 39.937 38.460 0.336 0.000 1.172 107 Y HN 0.328 nan 8.280 nan 0.000 0.478 108 L N 4.019 125.351 121.223 0.181 0.000 2.259 108 L HA 0.537 4.875 4.340 -0.002 0.000 0.288 108 L C 0.457 177.356 176.870 0.048 0.000 1.051 108 L CA -0.582 54.319 54.840 0.101 0.000 0.824 108 L CB 0.905 42.980 42.059 0.026 0.000 1.206 108 L HN 0.793 nan 8.230 nan 0.000 0.429 109 A N 2.009 124.889 122.820 0.100 0.000 3.159 109 A HA 0.340 4.658 4.320 -0.002 0.000 0.301 109 A C 0.843 178.413 177.584 -0.024 0.000 1.271 109 A CA -0.460 51.611 52.037 0.056 0.000 0.998 109 A CB -0.450 18.784 19.000 0.391 0.000 1.101 109 A HN 0.675 nan 8.150 nan 0.000 0.610 110 T N -2.022 112.477 114.554 -0.092 0.000 2.726 110 T HA 0.264 4.613 4.350 -0.002 0.000 0.294 110 T C -0.052 174.521 174.700 -0.212 0.000 1.013 110 T CA -0.519 61.527 62.100 -0.090 0.000 0.996 110 T CB 0.411 69.224 68.868 -0.092 0.000 1.016 110 T HN 0.309 nan 8.240 nan 0.000 0.529 111 D N 0.736 121.048 120.400 -0.148 0.000 2.390 111 D HA 0.081 4.719 4.640 -0.002 0.000 0.236 111 D C 1.452 177.466 176.300 -0.476 0.000 1.189 111 D CA -0.347 53.475 54.000 -0.298 0.000 0.887 111 D CB 0.529 41.266 40.800 -0.104 0.000 1.198 111 D HN 0.598 nan 8.370 nan 0.000 0.444 112 L N -0.389 120.366 121.223 -0.781 0.000 2.465 112 L HA 0.057 4.395 4.340 -0.002 0.000 0.224 112 L C 0.570 177.187 176.870 -0.421 0.000 1.145 112 L CA 0.580 55.045 54.840 -0.624 0.000 0.834 112 L CB -0.958 40.676 42.059 -0.708 0.000 0.944 112 L HN 0.172 nan 8.230 nan 0.000 0.451 113 D N -0.370 119.834 120.400 -0.327 0.000 2.447 113 D HA 0.050 4.689 4.640 -0.002 0.000 0.265 113 D C 1.155 177.396 176.300 -0.098 0.000 1.250 113 D CA -0.381 53.557 54.000 -0.104 0.000 1.046 113 D CB 0.411 41.246 40.800 0.060 0.000 1.095 113 D HN 0.068 nan 8.370 nan 0.000 0.555 114 R N -0.642 119.817 120.500 -0.068 0.000 2.081 114 R HA -0.140 4.199 4.340 -0.002 0.000 0.235 114 R C 2.147 178.390 176.300 -0.095 0.000 1.131 114 R CA 1.542 57.584 56.100 -0.098 0.000 0.960 114 R CB -0.354 29.883 30.300 -0.105 0.000 0.856 114 R HN 0.703 nan 8.270 nan 0.000 0.436 115 E N 0.417 120.585 120.200 -0.053 0.000 2.085 115 E HA -0.177 4.172 4.350 -0.002 0.000 0.194 115 E C 2.031 178.611 176.600 -0.034 0.000 0.994 115 E CA 1.513 57.904 56.400 -0.015 0.000 0.801 115 E CB -0.220 29.499 29.700 0.033 0.000 0.743 115 E HN 0.420 nan 8.360 nan 0.000 0.453 116 G N 0.530 109.292 108.800 -0.063 0.000 2.418 116 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.217 116 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.217 116 G C 1.502 176.339 174.900 -0.104 0.000 1.158 116 G CA 0.904 45.947 45.100 -0.096 0.000 0.771 116 G HN 0.307 nan 8.290 nan 0.000 0.545 117 E N 0.782 120.911 120.200 -0.119 0.000 2.077 117 E HA 0.018 4.366 4.350 -0.002 0.000 0.193 117 E C 2.725 179.267 176.600 -0.096 0.000 0.989 117 E CA 1.364 57.691 56.400 -0.122 0.000 0.800 117 E CB -0.468 29.143 29.700 -0.148 0.000 0.746 117 E HN 0.297 nan 8.360 nan 0.000 0.452 118 A N 0.382 123.139 122.820 -0.106 0.000 1.902 118 A HA -0.150 4.168 4.320 -0.002 0.000 0.217 118 A C 2.289 179.896 177.584 0.038 0.000 1.181 118 A CA 1.500 53.476 52.037 -0.102 0.000 0.623 118 A CB -0.683 18.259 19.000 -0.096 0.000 0.818 118 A HN 0.345 nan 8.150 nan 0.000 0.443 119 I N -0.297 120.311 120.570 0.063 0.000 2.315 119 I HA -0.259 3.910 4.170 -0.002 0.000 0.248 119 I C 2.941 179.073 176.117 0.026 0.000 1.117 119 I CA 0.969 62.319 61.300 0.083 0.000 1.404 119 I CB -0.375 37.587 38.000 -0.063 0.000 1.071 119 I HN 0.356 nan 8.210 nan 0.000 0.419 120 A N 0.245 123.051 122.820 -0.022 0.000 1.933 120 A HA -0.268 4.051 4.320 -0.002 0.000 0.218 120 A C 2.108 179.643 177.584 -0.082 0.000 1.175 120 A CA 1.493 53.498 52.037 -0.054 0.000 0.628 120 A CB -1.123 17.836 19.000 -0.068 0.000 0.814 120 A HN 0.664 nan 8.150 nan 0.000 0.444 121 W N 0.364 121.505 121.300 -0.266 0.000 2.358 121 W HA -0.198 4.461 4.660 -0.002 0.000 0.303 121 W C 2.079 178.397 176.519 -0.336 0.000 1.208 121 W CA 2.100 59.237 57.345 -0.346 0.000 1.274 121 W CB -0.579 28.620 29.460 -0.435 0.000 1.138 121 W HN 0.583 nan 8.180 nan 0.000 0.515 122 H N -0.527 118.428 119.070 -0.191 0.000 2.421 122 H HA -0.134 4.421 4.556 -0.002 0.000 0.298 122 H C 2.241 177.359 175.328 -0.350 0.000 1.087 122 H CA 2.041 57.865 56.048 -0.373 0.000 1.330 122 H CB -0.301 29.358 29.762 -0.172 0.000 1.388 122 H HN 0.153 nan 8.280 nan 0.000 0.526 123 L N -0.038 121.100 121.223 -0.142 0.000 2.072 123 L HA -0.120 4.218 4.340 -0.002 0.000 0.205 123 L C 2.617 179.328 176.870 -0.265 0.000 1.079 123 L CA 1.052 55.809 54.840 -0.138 0.000 0.752 123 L CB -0.243 41.775 42.059 -0.068 0.000 0.906 123 L HN 0.210 nan 8.230 nan 0.000 0.436 124 R N 0.104 120.310 120.500 -0.490 0.000 2.148 124 R HA -0.197 4.141 4.340 -0.002 0.000 0.227 124 R C 2.083 177.992 176.300 -0.651 0.000 1.103 124 R CA 1.319 56.878 56.100 -0.902 0.000 0.983 124 R CB 0.109 29.761 30.300 -1.081 0.000 0.874 124 R HN 0.192 nan 8.270 nan 0.000 0.451 125 E N -0.122 119.697 120.200 -0.635 0.000 2.033 125 E HA -0.067 4.282 4.350 -0.002 0.000 0.189 125 E C 1.854 178.270 176.600 -0.306 0.000 0.979 125 E CA 1.222 57.284 56.400 -0.563 0.000 0.802 125 E CB -0.024 29.137 29.700 -0.899 0.000 0.763 125 E HN 0.120 nan 8.360 nan 0.000 0.449 126 V N 0.872 120.636 119.914 -0.250 0.000 2.343 126 V HA -0.225 3.893 4.120 -0.002 0.000 0.247 126 V C 2.285 178.335 176.094 -0.073 0.000 1.051 126 V CA 1.651 63.873 62.300 -0.129 0.000 1.036 126 V CB -0.404 31.361 31.823 -0.097 0.000 0.654 126 V HN 0.301 nan 8.190 nan 0.000 0.451 127 I N -0.684 119.853 120.570 -0.056 0.000 2.406 127 I HA 0.175 4.344 4.170 -0.002 0.000 0.249 127 I C 1.530 177.676 176.117 0.047 0.000 1.122 127 I CA 0.985 62.301 61.300 0.027 0.000 1.431 127 I CB -0.681 37.392 38.000 0.121 0.000 1.087 127 I HN 0.521 nan 8.210 nan 0.000 0.424 128 G N 0.427 109.244 108.800 0.029 0.000 2.642 128 G HA2 0.128 4.087 3.960 -0.002 0.000 0.231 128 G HA3 0.128 4.087 3.960 -0.002 0.000 0.231 128 G C 0.219 175.210 174.900 0.152 0.000 1.338 128 G CA -0.413 44.712 45.100 0.042 0.000 0.883 128 G HN 1.138 nan 8.290 nan 0.000 0.570 129 G N -1.609 107.243 108.800 0.087 0.000 2.685 129 G HA2 0.307 4.266 3.960 -0.002 0.000 0.387 129 G HA3 0.307 4.266 3.960 -0.002 0.000 0.387 129 G C -0.460 174.497 174.900 0.095 0.000 1.324 129 G CA 0.458 45.598 45.100 0.067 0.000 0.878 129 G HN 1.516 nan 8.290 nan 0.000 0.527 130 D N 0.348 120.771 120.400 0.038 0.000 2.425 130 D HA 0.228 4.866 4.640 -0.002 0.000 0.247 130 D C 0.920 177.283 176.300 0.105 0.000 1.147 130 D CA 0.038 54.065 54.000 0.044 0.000 0.879 130 D CB 1.031 41.833 40.800 0.003 0.000 1.179 130 D HN 0.369 nan 8.370 nan 0.000 0.456 131 D N 1.844 122.318 120.400 0.124 0.000 2.221 131 D HA -0.137 4.501 4.640 -0.002 0.000 0.204 131 D C 1.872 178.254 176.300 0.136 0.000 0.982 131 D CA 0.856 54.960 54.000 0.173 0.000 0.857 131 D CB 0.006 40.854 40.800 0.080 0.000 0.934 131 D HN 0.517 nan 8.370 nan 0.000 0.475 132 A N 0.129 122.985 122.820 0.060 0.000 2.121 132 A HA -0.096 4.223 4.320 -0.002 0.000 0.218 132 A C 1.966 179.547 177.584 -0.006 0.000 1.154 132 A CA 0.695 52.759 52.037 0.044 0.000 0.679 132 A CB -0.243 18.780 19.000 0.038 0.000 0.795 132 A HN 0.114 nan 8.150 nan 0.000 0.458 133 R N -1.844 118.554 120.500 -0.171 0.000 2.307 133 R HA 0.059 4.398 4.340 -0.002 0.000 0.199 133 R C -0.725 174.941 176.300 -1.056 0.000 1.000 133 R CA 0.280 56.074 56.100 -0.510 0.000 1.023 133 R CB -0.052 29.913 30.300 -0.559 0.000 0.908 133 R HN 0.575 nan 8.270 nan 0.000 0.473 134 Y N -0.795 119.236 120.300 -0.449 0.000 2.377 134 Y HA 0.344 4.893 4.550 -0.002 0.000 0.339 134 Y C 0.208 175.930 175.900 -0.296 0.000 1.011 134 Y CA -0.600 57.237 58.100 -0.439 0.000 1.093 134 Y CB 2.122 40.444 38.460 -0.231 0.000 1.201 134 Y HN -0.245 nan 8.280 nan 0.000 0.455 135 S N 2.579 118.192 115.700 -0.144 0.000 2.599 135 S HA 0.567 5.036 4.470 -0.002 0.000 0.294 135 S C -1.114 173.472 174.600 -0.024 0.000 1.094 135 S CA -0.949 57.231 58.200 -0.035 0.000 0.931 135 S CB 1.717 64.883 63.200 -0.056 0.000 1.093 135 S HN 0.443 nan 8.310 nan 0.000 0.488 136 R N 2.863 123.348 120.500 -0.026 0.000 2.352 136 R HA 0.366 4.705 4.340 -0.002 0.000 0.304 136 R C -0.993 175.241 176.300 -0.111 0.000 1.104 136 R CA -0.480 55.581 56.100 -0.063 0.000 0.991 136 R CB 0.231 30.485 30.300 -0.076 0.000 1.140 136 R HN 0.626 nan 8.270 nan 0.000 0.540 137 V N 1.839 121.656 119.914 -0.161 0.000 2.583 137 V HA 0.515 4.634 4.120 -0.002 0.000 0.287 137 V C 0.178 176.065 176.094 -0.345 0.000 1.051 137 V CA -0.688 61.447 62.300 -0.275 0.000 1.010 137 V CB 1.551 33.042 31.823 -0.553 0.000 0.988 137 V HN 0.206 nan 8.190 nan 0.000 0.478 138 V N 6.500 126.247 119.914 -0.277 0.000 2.448 138 V HA 0.769 4.888 4.120 -0.002 0.000 0.295 138 V C -0.446 175.529 176.094 -0.199 0.000 1.025 138 V CA -0.295 61.792 62.300 -0.356 0.000 0.859 138 V CB 1.082 32.781 31.823 -0.206 0.000 0.988 138 V HN 1.005 nan 8.190 nan 0.000 0.431 139 F N 1.884 121.785 119.950 -0.083 0.000 2.628 139 F HA 0.591 5.116 4.527 -0.002 0.000 0.309 139 F C -0.156 175.625 175.800 -0.032 0.000 1.108 139 F CA -1.641 56.340 58.000 -0.032 0.000 0.971 139 F CB 1.289 40.298 39.000 0.016 0.000 1.279 139 F HN 0.397 nan 8.300 nan 0.000 0.441 140 N N -0.348 118.511 118.700 0.265 0.000 2.238 140 N HA 0.228 4.966 4.740 -0.002 0.000 0.222 140 N C -1.089 174.655 175.510 0.390 0.000 1.133 140 N CA -0.131 53.051 53.050 0.221 0.000 0.854 140 N CB 0.327 38.870 38.487 0.092 0.000 1.041 140 N HN 0.865 nan 8.380 nan 0.000 0.510 141 E N -0.364 120.085 120.200 0.414 0.000 2.388 141 E HA 0.232 4.581 4.350 -0.002 0.000 0.282 141 E C -1.529 175.071 176.600 -0.001 0.000 1.026 141 E CA -0.839 55.722 56.400 0.270 0.000 0.820 141 E CB 0.650 30.437 29.700 0.145 0.000 1.226 141 E HN 0.011 nan 8.360 nan 0.000 0.432 142 I N 2.958 123.429 120.570 -0.165 0.000 2.317 142 I HA 0.235 4.403 4.170 -0.002 0.000 0.286 142 I C -0.125 175.817 176.117 -0.291 0.000 1.119 142 I CA -0.225 60.874 61.300 -0.335 0.000 1.228 142 I CB 0.283 38.073 38.000 -0.350 0.000 1.476 142 I HN 0.642 nan 8.210 nan 0.000 0.514 143 T N -0.282 113.983 114.554 -0.483 0.000 2.910 143 T HA 0.346 4.695 4.350 -0.002 0.000 0.287 143 T C 0.907 174.862 174.700 -1.242 0.000 1.050 143 T CA -0.845 60.788 62.100 -0.778 0.000 1.011 143 T CB 2.703 71.362 68.868 -0.349 0.000 1.195 143 T HN 0.374 nan 8.240 nan 0.000 0.540 144 K N 0.526 120.119 120.400 -1.345 0.000 1.987 144 K HA -0.214 4.105 4.320 -0.002 0.000 0.216 144 K C 1.797 178.185 176.600 -0.354 0.000 1.051 144 K CA 2.242 58.066 56.287 -0.771 0.000 0.942 144 K CB -0.517 31.830 32.500 -0.255 0.000 0.722 144 K HN 0.577 nan 8.250 nan 0.000 0.444 145 N N 0.438 118.999 118.700 -0.232 0.000 2.104 145 N HA -0.145 4.594 4.740 -0.002 0.000 0.190 145 N C 1.603 177.059 175.510 -0.091 0.000 1.024 145 N CA 1.579 54.562 53.050 -0.112 0.000 0.853 145 N CB -0.369 38.079 38.487 -0.064 0.000 1.008 145 N HN 0.368 nan 8.380 nan 0.000 0.424 146 A N 0.513 123.255 122.820 -0.131 0.000 1.972 146 A HA -0.075 4.243 4.320 -0.002 0.000 0.219 146 A C 1.917 179.481 177.584 -0.034 0.000 1.169 146 A CA 0.936 52.937 52.037 -0.060 0.000 0.635 146 A CB -0.385 18.575 19.000 -0.067 0.000 0.810 146 A HN 0.138 nan 8.150 nan 0.000 0.446 147 I N -0.544 119.940 120.570 -0.143 0.000 2.406 147 I HA -0.108 4.061 4.170 -0.002 0.000 0.249 147 I C 2.448 178.629 176.117 0.106 0.000 1.122 147 I CA 1.449 62.724 61.300 -0.043 0.000 1.431 147 I CB -1.131 36.757 38.000 -0.188 0.000 1.087 147 I HN 0.465 nan 8.210 nan 0.000 0.424 148 R N 1.210 121.714 120.500 0.006 0.000 2.066 148 R HA -0.179 4.159 4.340 -0.002 0.000 0.232 148 R C 2.217 178.580 176.300 0.104 0.000 1.131 148 R CA 1.479 57.605 56.100 0.044 0.000 0.955 148 R CB -0.108 30.195 30.300 0.004 0.000 0.851 148 R HN 0.359 nan 8.270 nan 0.000 0.432 149 Q N -0.336 119.511 119.800 0.078 0.000 2.170 149 Q HA -0.091 4.248 4.340 -0.002 0.000 0.203 149 Q C 2.096 178.159 176.000 0.105 0.000 0.976 149 Q CA 1.586 57.437 55.803 0.080 0.000 0.858 149 Q CB -0.068 28.706 28.738 0.059 0.000 0.907 149 Q HN 0.483 nan 8.270 nan 0.000 0.433 150 A N -0.082 122.828 122.820 0.150 0.000 1.929 150 A HA -0.093 4.226 4.320 -0.002 0.000 0.216 150 A C 1.417 179.010 177.584 0.015 0.000 1.176 150 A CA 0.962 53.070 52.037 0.119 0.000 0.628 150 A CB -0.307 18.849 19.000 0.260 0.000 0.816 150 A HN 0.322 nan 8.150 nan 0.000 0.444 151 F N -0.502 119.473 119.950 0.041 0.000 2.749 151 F HA 0.156 4.681 4.527 -0.002 0.000 0.300 151 F C 1.804 177.649 175.800 0.076 0.000 1.103 151 F CA 0.299 58.318 58.000 0.031 0.000 1.342 151 F CB -0.064 38.846 39.000 -0.150 0.000 1.098 151 F HN 0.151 nan 8.300 nan 0.000 0.586 152 N N -0.224 118.597 118.700 0.202 0.000 2.395 152 N HA -0.013 4.726 4.740 -0.002 0.000 0.175 152 N C 0.590 176.164 175.510 0.106 0.000 1.029 152 N CA 0.855 53.990 53.050 0.142 0.000 0.897 152 N CB 0.160 38.709 38.487 0.103 0.000 0.991 152 N HN -0.173 nan 8.380 nan 0.000 0.441 153 K N 1.104 121.556 120.400 0.087 0.000 3.022 153 K HA 0.264 4.582 4.320 -0.002 0.000 0.178 153 K C -2.663 173.962 176.600 0.041 0.000 1.089 153 K CA -1.431 54.890 56.287 0.057 0.000 0.916 153 K CB 1.294 33.819 32.500 0.041 0.000 1.159 153 K HN 0.176 nan 8.250 nan 0.000 0.592 154 P HA 0.033 nan 4.420 nan 0.000 0.266 154 P C 0.257 177.567 177.300 0.018 0.000 1.195 154 P CA 0.134 63.261 63.100 0.045 0.000 0.768 154 P CB 1.159 32.962 31.700 0.172 0.000 0.838 155 G N 1.692 110.484 108.800 -0.014 0.000 2.601 155 G HA2 0.420 4.379 3.960 -0.002 0.000 0.317 155 G HA3 0.420 4.379 3.960 -0.002 0.000 0.317 155 G C -0.666 174.224 174.900 -0.018 0.000 1.246 155 G CA -0.507 44.581 45.100 -0.020 0.000 1.012 155 G HN 0.434 nan 8.290 nan 0.000 0.494 156 E N -0.654 119.531 120.200 -0.024 0.000 2.227 156 E HA 0.295 4.644 4.350 -0.002 0.000 0.268 156 E C -0.623 175.952 176.600 -0.041 0.000 0.990 156 E CA -0.924 55.464 56.400 -0.021 0.000 0.856 156 E CB 2.484 32.173 29.700 -0.018 0.000 1.159 156 E HN 0.224 nan 8.360 nan 0.000 0.401 157 L N 2.577 123.778 121.223 -0.038 0.000 2.455 157 L HA 0.041 4.380 4.340 -0.002 0.000 0.272 157 L C 0.087 176.917 176.870 -0.067 0.000 1.174 157 L CA 0.262 55.070 54.840 -0.054 0.000 0.869 157 L CB 0.025 42.061 42.059 -0.039 0.000 1.130 157 L HN 0.306 nan 8.230 nan 0.000 0.474 158 N N 4.443 123.087 118.700 -0.093 0.000 2.462 158 N HA 0.037 4.776 4.740 -0.002 0.000 0.242 158 N C 0.860 176.278 175.510 -0.153 0.000 1.010 158 N CA -0.246 52.738 53.050 -0.110 0.000 0.939 158 N CB 0.592 39.014 38.487 -0.107 0.000 1.127 158 N HN 0.719 nan 8.380 nan 0.000 0.509 159 I N 3.100 123.577 120.570 -0.155 0.000 2.361 159 I HA -0.197 3.972 4.170 -0.002 0.000 0.251 159 I C 1.219 177.162 176.117 -0.290 0.000 1.133 159 I CA 1.374 62.533 61.300 -0.234 0.000 1.413 159 I CB 0.076 37.974 38.000 -0.170 0.000 1.073 159 I HN 0.494 nan 8.210 nan 0.000 0.424 160 D N 0.306 120.595 120.400 -0.186 0.000 2.117 160 D HA -0.149 4.490 4.640 -0.002 0.000 0.198 160 D C 2.312 178.484 176.300 -0.213 0.000 0.982 160 D CA 1.106 55.012 54.000 -0.157 0.000 0.828 160 D CB -0.263 40.513 40.800 -0.040 0.000 0.967 160 D HN 0.405 nan 8.370 nan 0.000 0.464 161 R N 0.494 120.878 120.500 -0.194 0.000 2.092 161 R HA -0.040 4.298 4.340 -0.002 0.000 0.231 161 R C 2.421 178.551 176.300 -0.284 0.000 1.119 161 R CA 0.523 56.506 56.100 -0.194 0.000 0.970 161 R CB -0.306 29.905 30.300 -0.148 0.000 0.864 161 R HN 0.089 nan 8.270 nan 0.000 0.440 162 V N 1.950 121.644 119.914 -0.368 0.000 2.358 162 V HA -0.237 3.882 4.120 -0.002 0.000 0.246 162 V C 1.689 177.368 176.094 -0.693 0.000 1.047 162 V CA 1.747 63.727 62.300 -0.533 0.000 1.035 162 V CB -0.524 30.872 31.823 -0.711 0.000 0.658 162 V HN 0.320 nan 8.190 nan 0.000 0.452 163 N N 0.743 119.000 118.700 -0.738 0.000 2.120 163 N HA -0.106 4.633 4.740 -0.002 0.000 0.188 163 N C 1.902 177.067 175.510 -0.576 0.000 1.024 163 N CA 1.654 54.123 53.050 -0.967 0.000 0.852 163 N CB -0.612 37.299 38.487 -0.961 0.000 1.003 163 N HN 0.485 nan 8.380 nan 0.000 0.424 164 A N 1.017 123.618 122.820 -0.364 0.000 1.883 164 A HA -0.239 4.080 4.320 -0.002 0.000 0.217 164 A C 2.266 179.690 177.584 -0.267 0.000 1.186 164 A CA 1.949 53.843 52.037 -0.238 0.000 0.624 164 A CB -0.762 18.134 19.000 -0.173 0.000 0.822 164 A HN 0.340 nan 8.150 nan 0.000 0.444 165 Q N -0.730 118.890 119.800 -0.300 0.000 2.050 165 Q HA -0.208 4.131 4.340 -0.002 0.000 0.202 165 Q C 2.108 177.905 176.000 -0.338 0.000 0.980 165 Q CA 2.152 57.797 55.803 -0.264 0.000 0.840 165 Q CB -0.341 28.259 28.738 -0.229 0.000 0.898 165 Q HN 0.590 nan 8.270 nan 0.000 0.424 166 Q N -0.100 119.385 119.800 -0.525 0.000 2.124 166 Q HA -0.044 4.295 4.340 -0.002 0.000 0.202 166 Q C 2.076 177.556 176.000 -0.866 0.000 0.977 166 Q CA 1.524 56.868 55.803 -0.764 0.000 0.850 166 Q CB -0.754 27.365 28.738 -1.032 0.000 0.901 166 Q HN 0.527 nan 8.270 nan 0.000 0.429 167 A N 1.478 123.993 122.820 -0.508 0.000 1.865 167 A HA -0.243 4.076 4.320 -0.002 0.000 0.217 167 A C 2.221 179.633 177.584 -0.286 0.000 1.191 167 A CA 1.800 53.667 52.037 -0.283 0.000 0.623 167 A CB -0.631 18.295 19.000 -0.124 0.000 0.826 167 A HN 0.298 nan 8.150 nan 0.000 0.444 168 R N -0.774 119.575 120.500 -0.252 0.000 2.094 168 R HA -0.234 4.105 4.340 -0.002 0.000 0.239 168 R C 2.402 178.610 176.300 -0.153 0.000 1.137 168 R CA 2.108 58.086 56.100 -0.203 0.000 0.943 168 R CB -0.292 29.913 30.300 -0.158 0.000 0.850 168 R HN 0.406 nan 8.270 nan 0.000 0.433 169 R N 0.054 120.478 120.500 -0.127 0.000 2.083 169 R HA -0.131 4.207 4.340 -0.002 0.000 0.237 169 R C 2.131 178.544 176.300 0.187 0.000 1.137 169 R CA 1.814 57.924 56.100 0.017 0.000 0.951 169 R CB -0.739 29.587 30.300 0.042 0.000 0.851 169 R HN 0.215 nan 8.270 nan 0.000 0.434 170 F N 1.021 120.954 119.950 -0.028 0.000 2.102 170 F HA -0.161 4.365 4.527 -0.002 0.000 0.298 170 F C 2.187 177.934 175.800 -0.088 0.000 1.105 170 F CA 1.523 59.520 58.000 -0.006 0.000 1.239 170 F CB -1.186 37.833 39.000 0.031 0.000 0.991 170 F HN 0.171 nan 8.300 nan 0.000 0.474 171 M N -1.367 118.162 119.600 -0.117 0.000 2.296 171 M HA -0.087 4.392 4.480 -0.002 0.000 0.265 171 M C 1.265 177.418 176.300 -0.245 0.000 1.064 171 M CA 1.727 56.742 55.300 -0.475 0.000 1.109 171 M CB -0.780 30.997 32.600 -1.372 0.000 1.396 171 M HN -0.138 nan 8.290 nan 0.000 0.430 172 D N 1.090 121.419 120.400 -0.118 0.000 2.117 172 D HA -0.060 4.579 4.640 -0.002 0.000 0.198 172 D C 2.300 178.638 176.300 0.063 0.000 0.982 172 D CA 0.974 54.957 54.000 -0.027 0.000 0.828 172 D CB -0.209 40.593 40.800 0.004 0.000 0.967 172 D HN 0.293 nan 8.370 nan 0.000 0.464 173 R N 0.488 121.040 120.500 0.087 0.000 2.081 173 R HA -0.052 4.287 4.340 -0.002 0.000 0.235 173 R C 2.336 178.707 176.300 0.119 0.000 1.131 173 R CA 0.404 56.559 56.100 0.091 0.000 0.960 173 R CB -0.864 29.410 30.300 -0.045 0.000 0.856 173 R HN 0.175 nan 8.270 nan 0.000 0.436 174 V N 0.514 120.479 119.914 0.084 0.000 2.295 174 V HA -0.200 3.919 4.120 -0.002 0.000 0.246 174 V C 2.572 178.632 176.094 -0.055 0.000 1.049 174 V CA 1.518 63.858 62.300 0.066 0.000 1.024 174 V CB -0.467 31.463 31.823 0.179 0.000 0.648 174 V HN 0.026 nan 8.190 nan 0.000 0.447 175 V N 0.807 120.653 119.914 -0.113 0.000 2.261 175 V HA -0.202 3.917 4.120 -0.002 0.000 0.246 175 V C 2.655 178.784 176.094 0.058 0.000 1.047 175 V CA 2.375 64.618 62.300 -0.094 0.000 1.015 175 V CB -1.460 30.352 31.823 -0.018 0.000 0.642 175 V HN 0.610 nan 8.190 nan 0.000 0.446 176 G N -1.551 107.314 108.800 0.108 0.000 2.446 176 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.217 176 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.217 176 G C 1.407 176.361 174.900 0.091 0.000 1.168 176 G CA 1.122 46.292 45.100 0.117 0.000 0.771 176 G HN 0.544 nan 8.290 nan 0.000 0.551 177 Y N -0.340 119.976 120.300 0.026 0.000 2.519 177 Y HA 0.324 4.872 4.550 -0.002 0.000 0.287 177 Y C 2.700 178.612 175.900 0.020 0.000 1.128 177 Y CA 0.541 58.658 58.100 0.028 0.000 1.282 177 Y CB 0.167 38.668 38.460 0.068 0.000 1.027 177 Y HN 0.137 nan 8.280 nan 0.000 0.551 178 M N -2.319 117.416 119.600 0.225 0.000 2.571 178 M HA 0.001 4.480 4.480 -0.002 0.000 0.259 178 M C 1.557 177.956 176.300 0.166 0.000 1.205 178 M CA 0.341 55.797 55.300 0.260 0.000 1.138 178 M CB 0.361 33.266 32.600 0.509 0.000 1.329 178 M HN -0.028 nan 8.290 nan 0.000 0.503 179 V N -0.785 119.195 119.914 0.109 0.000 2.500 179 V HA -0.096 4.023 4.120 -0.002 0.000 0.243 179 V C 2.202 178.149 176.094 -0.244 0.000 1.039 179 V CA 1.494 63.747 62.300 -0.079 0.000 1.053 179 V CB -0.283 31.427 31.823 -0.189 0.000 0.695 179 V HN 0.347 nan 8.190 nan 0.000 0.463 180 S N 0.535 116.039 115.700 -0.327 0.000 2.365 180 S HA -0.159 4.309 4.470 -0.002 0.000 0.225 180 S C -0.088 173.733 174.600 -1.299 0.000 1.039 180 S CA 2.221 60.042 58.200 -0.633 0.000 1.033 180 S CB -1.349 61.525 63.200 -0.544 0.000 0.887 180 S HN 0.468 nan 8.310 nan 0.000 0.447 181 P HA -0.085 nan 4.420 nan 0.000 0.216 181 P C 1.625 178.677 177.300 -0.414 0.000 1.153 181 P CA 0.685 63.180 63.100 -1.008 0.000 0.858 181 P CB -0.053 31.386 31.700 -0.435 0.000 0.789 182 L N -0.905 120.164 121.223 -0.256 0.000 2.046 182 L HA -0.143 4.195 4.340 -0.002 0.000 0.208 182 L C 2.124 178.961 176.870 -0.055 0.000 1.077 182 L CA 1.761 56.554 54.840 -0.077 0.000 0.747 182 L CB -1.370 40.693 42.059 0.008 0.000 0.896 182 L HN -0.096 nan 8.230 nan 0.000 0.432 183 L N -2.013 119.124 121.223 -0.145 0.000 2.083 183 L HA -0.228 4.111 4.340 -0.002 0.000 0.209 183 L C 2.425 179.381 176.870 0.143 0.000 1.083 183 L CA 1.034 55.863 54.840 -0.018 0.000 0.752 183 L CB -0.748 41.294 42.059 -0.027 0.000 0.899 183 L HN 0.439 nan 8.230 nan 0.000 0.433 184 W N 0.388 121.716 121.300 0.046 0.000 2.381 184 W HA -0.120 4.539 4.660 -0.002 0.000 0.301 184 W C 2.568 179.108 176.519 0.035 0.000 1.205 184 W CA 0.614 57.980 57.345 0.036 0.000 1.285 184 W CB -0.834 28.641 29.460 0.026 0.000 1.133 184 W HN 0.159 nan 8.180 nan 0.000 0.521 185 K N 0.614 121.163 120.400 0.248 0.000 2.062 185 K HA -0.128 4.191 4.320 -0.002 0.000 0.205 185 K C 1.996 178.662 176.600 0.110 0.000 1.051 185 K CA 1.200 57.580 56.287 0.154 0.000 0.941 185 K CB 0.018 32.584 32.500 0.109 0.000 0.719 185 K HN -0.181 nan 8.250 nan 0.000 0.440 186 K N -0.034 120.425 120.400 0.098 0.000 2.166 186 K HA 0.079 4.398 4.320 -0.002 0.000 0.201 186 K C 2.050 178.702 176.600 0.086 0.000 1.052 186 K CA 0.870 57.204 56.287 0.078 0.000 0.969 186 K CB 0.296 32.835 32.500 0.065 0.000 0.761 186 K HN 0.246 nan 8.250 nan 0.000 0.459 187 I N -0.373 120.264 120.570 0.112 0.000 3.393 187 I HA 0.136 4.305 4.170 -0.002 0.000 0.250 187 I C 0.250 176.441 176.117 0.125 0.000 1.122 187 I CA -0.064 61.304 61.300 0.113 0.000 1.484 187 I CB 0.583 38.657 38.000 0.122 0.000 1.468 187 I HN -0.111 nan 8.210 nan 0.000 0.461 188 A N 0.534 123.456 122.820 0.170 0.000 2.585 188 A HA 0.611 4.930 4.320 -0.002 0.000 0.299 188 A C -1.080 176.629 177.584 0.209 0.000 1.047 188 A CA -0.663 51.462 52.037 0.147 0.000 0.723 188 A CB 0.876 19.941 19.000 0.109 0.000 1.275 188 A HN 0.053 nan 8.150 nan 0.000 0.408 189 R N 0.210 120.762 120.500 0.087 0.000 2.679 189 R HA 0.537 4.876 4.340 -0.002 0.000 0.269 189 R C 1.557 177.728 176.300 -0.214 0.000 1.076 189 R CA 1.738 57.753 56.100 -0.141 0.000 1.160 189 R CB 0.471 30.610 30.300 -0.270 0.000 1.054 189 R HN 2.265 nan 8.270 nan 0.000 0.507 190 G N 0.435 108.909 108.800 -0.544 0.000 2.241 190 G HA2 -0.270 3.688 3.960 -0.002 0.000 0.244 190 G HA3 -0.270 3.688 3.960 -0.002 0.000 0.244 190 G C 0.016 174.970 174.900 0.091 0.000 0.998 190 G CA -0.102 44.864 45.100 -0.223 0.000 0.621 190 G HN 0.376 nan 8.290 nan 0.000 0.519 191 L N 1.468 122.876 121.223 0.308 0.000 2.439 191 L HA 0.548 4.886 4.340 -0.002 0.000 0.269 191 L C 0.704 177.810 176.870 0.394 0.000 1.179 191 L CA 0.007 55.033 54.840 0.311 0.000 0.828 191 L CB 1.238 43.508 42.059 0.351 0.000 1.106 191 L HN 0.201 nan 8.230 nan 0.000 0.467 192 S N 0.560 116.420 115.700 0.268 0.000 2.648 192 S HA 0.836 5.305 4.470 -0.002 0.000 0.305 192 S C -0.612 174.137 174.600 0.249 0.000 1.094 192 S CA -0.639 57.695 58.200 0.223 0.000 0.983 192 S CB 2.076 65.367 63.200 0.152 0.000 1.101 192 S HN 0.698 nan 8.310 nan 0.000 0.514 193 A N 0.643 123.527 122.820 0.107 0.000 2.414 193 A HA 0.857 5.176 4.320 -0.002 0.000 0.306 193 A C -0.293 177.319 177.584 0.047 0.000 1.054 193 A CA -0.677 51.385 52.037 0.040 0.000 0.724 193 A CB 1.485 20.442 19.000 -0.072 0.000 1.267 193 A HN 0.962 nan 8.150 nan 0.000 0.418 194 G N 0.563 109.385 108.800 0.036 0.000 2.707 194 G HA2 0.466 4.424 3.960 -0.002 0.000 0.299 194 G HA3 0.466 4.424 3.960 -0.002 0.000 0.299 194 G C 0.434 175.346 174.900 0.020 0.000 1.442 194 G CA -0.427 44.699 45.100 0.042 0.000 1.009 194 G HN 0.939 nan 8.290 nan 0.000 0.515 195 R N 1.538 122.049 120.500 0.019 0.000 2.143 195 R HA -0.179 4.160 4.340 -0.002 0.000 0.239 195 R C 1.825 178.141 176.300 0.027 0.000 1.126 195 R CA 2.538 58.651 56.100 0.021 0.000 0.927 195 R CB -0.267 30.020 30.300 -0.022 0.000 0.860 195 R HN 0.392 nan 8.270 nan 0.000 0.433 196 V N 0.127 120.053 119.914 0.020 0.000 2.878 196 V HA -0.070 4.049 4.120 -0.002 0.000 0.250 196 V C 2.049 178.160 176.094 0.028 0.000 1.075 196 V CA 1.160 63.478 62.300 0.030 0.000 1.096 196 V CB -0.069 31.766 31.823 0.021 0.000 0.724 196 V HN 0.339 nan 8.190 nan 0.000 0.467 197 Q N 0.337 120.154 119.800 0.029 0.000 2.124 197 Q HA -0.130 4.208 4.340 -0.002 0.000 0.202 197 Q C 2.468 178.471 176.000 0.006 0.000 0.977 197 Q CA 1.925 57.748 55.803 0.033 0.000 0.850 197 Q CB -0.470 28.311 28.738 0.071 0.000 0.901 197 Q HN 0.526 nan 8.270 nan 0.000 0.429 198 S N -0.510 115.182 115.700 -0.014 0.000 2.402 198 S HA -0.071 4.397 4.470 -0.002 0.000 0.229 198 S C 1.862 176.437 174.600 -0.042 0.000 1.021 198 S CA 0.936 59.094 58.200 -0.069 0.000 0.974 198 S CB -0.033 63.116 63.200 -0.086 0.000 0.800 198 S HN 0.164 nan 8.310 nan 0.000 0.484 199 V N 1.517 121.438 119.914 0.012 0.000 2.591 199 V HA -0.011 4.108 4.120 -0.002 0.000 0.249 199 V C 2.508 178.657 176.094 0.093 0.000 1.053 199 V CA 1.282 63.630 62.300 0.080 0.000 1.068 199 V CB -1.035 30.870 31.823 0.136 0.000 0.689 199 V HN 0.492 nan 8.190 nan 0.000 0.462 200 A N 0.266 123.088 122.820 0.004 0.000 1.855 200 A HA -0.137 4.181 4.320 -0.002 0.000 0.215 200 A C 2.404 179.899 177.584 -0.148 0.000 1.191 200 A CA 2.001 53.983 52.037 -0.092 0.000 0.613 200 A CB -0.728 18.211 19.000 -0.101 0.000 0.829 200 A HN 0.289 nan 8.150 nan 0.000 0.442 201 V N 0.380 120.228 119.914 -0.110 0.000 2.252 201 V HA -0.329 3.789 4.120 -0.002 0.000 0.249 201 V C 2.664 178.717 176.094 -0.067 0.000 1.056 201 V CA 2.495 64.725 62.300 -0.115 0.000 1.022 201 V CB -0.890 30.865 31.823 -0.112 0.000 0.641 201 V HN 0.706 nan 8.190 nan 0.000 0.445 202 R N -0.241 120.247 120.500 -0.019 0.000 2.113 202 R HA -0.226 4.113 4.340 -0.002 0.000 0.244 202 R C 2.301 178.673 176.300 0.121 0.000 1.142 202 R CA 2.057 58.186 56.100 0.048 0.000 0.953 202 R CB -0.426 29.911 30.300 0.062 0.000 0.860 202 R HN 0.477 nan 8.270 nan 0.000 0.438 203 L N 0.069 121.359 121.223 0.112 0.000 2.042 203 L HA -0.208 4.131 4.340 -0.002 0.000 0.210 203 L C 2.484 179.435 176.870 0.135 0.000 1.076 203 L CA 1.283 56.164 54.840 0.069 0.000 0.749 203 L CB -0.365 41.559 42.059 -0.225 0.000 0.893 203 L HN 0.136 nan 8.230 nan 0.000 0.432 204 V N -1.032 118.872 119.914 -0.017 0.000 2.358 204 V HA -0.228 3.890 4.120 -0.002 0.000 0.246 204 V C 2.387 178.556 176.094 0.124 0.000 1.047 204 V CA 1.387 63.742 62.300 0.092 0.000 1.035 204 V CB -0.231 31.515 31.823 -0.129 0.000 0.658 204 V HN 0.194 nan 8.190 nan 0.000 0.452 205 V N -0.025 119.932 119.914 0.073 0.000 2.343 205 V HA -0.263 3.856 4.120 -0.002 0.000 0.247 205 V C 2.439 178.586 176.094 0.089 0.000 1.051 205 V CA 2.056 64.399 62.300 0.073 0.000 1.036 205 V CB -0.623 31.226 31.823 0.043 0.000 0.654 205 V HN 0.625 nan 8.190 nan 0.000 0.451 206 E N -0.179 120.092 120.200 0.118 0.000 2.072 206 E HA -0.247 4.102 4.350 -0.002 0.000 0.191 206 E C 2.399 179.060 176.600 0.100 0.000 0.985 206 E CA 1.102 57.573 56.400 0.119 0.000 0.801 206 E CB -0.169 29.628 29.700 0.162 0.000 0.750 206 E HN 0.319 nan 8.360 nan 0.000 0.452 207 R N 1.716 122.295 120.500 0.131 0.000 2.096 207 R HA -0.168 4.171 4.340 -0.002 0.000 0.235 207 R C 1.928 178.226 176.300 -0.002 0.000 1.127 207 R CA 1.689 57.807 56.100 0.029 0.000 0.968 207 R CB -0.326 29.964 30.300 -0.016 0.000 0.861 207 R HN 0.026 nan 8.270 nan 0.000 0.440 208 E N 0.253 120.476 120.200 0.039 0.000 2.051 208 E HA -0.127 4.222 4.350 -0.002 0.000 0.192 208 E C 1.933 178.552 176.600 0.031 0.000 0.991 208 E CA 1.645 58.059 56.400 0.022 0.000 0.799 208 E CB -0.065 29.669 29.700 0.057 0.000 0.748 208 E HN 0.337 nan 8.360 nan 0.000 0.449 209 R N -0.003 120.526 120.500 0.049 0.000 2.115 209 R HA -0.082 4.256 4.340 -0.002 0.000 0.230 209 R C 2.367 178.701 176.300 0.056 0.000 1.111 209 R CA 1.361 57.493 56.100 0.053 0.000 0.976 209 R CB -0.140 30.194 30.300 0.056 0.000 0.870 209 R HN 0.291 nan 8.270 nan 0.000 0.445 210 E N 0.587 120.816 120.200 0.048 0.000 2.051 210 E HA -0.169 4.180 4.350 -0.002 0.000 0.192 210 E C 1.949 178.598 176.600 0.082 0.000 0.991 210 E CA 1.134 57.571 56.400 0.062 0.000 0.799 210 E CB -0.036 29.680 29.700 0.025 0.000 0.748 210 E HN 0.285 nan 8.360 nan 0.000 0.449 211 I N 0.907 121.488 120.570 0.018 0.000 2.226 211 I HA -0.271 3.897 4.170 -0.002 0.000 0.245 211 I C 2.422 178.583 176.117 0.074 0.000 1.100 211 I CA 0.966 62.268 61.300 0.003 0.000 1.374 211 I CB -0.148 37.812 38.000 -0.067 0.000 1.057 211 I HN -0.003 nan 8.210 nan 0.000 0.413 212 K N 1.561 122.000 120.400 0.065 0.000 2.097 212 K HA -0.057 4.262 4.320 -0.002 0.000 0.205 212 K C 1.898 178.549 176.600 0.086 0.000 1.050 212 K CA 1.634 57.964 56.287 0.071 0.000 0.938 212 K CB -0.242 32.294 32.500 0.060 0.000 0.718 212 K HN 0.275 nan 8.250 nan 0.000 0.442 213 A N -0.502 122.374 122.820 0.095 0.000 2.178 213 A HA 0.120 4.439 4.320 -0.002 0.000 0.211 213 A C 0.448 178.091 177.584 0.098 0.000 1.157 213 A CA -0.345 51.740 52.037 0.079 0.000 0.780 213 A CB -0.557 18.480 19.000 0.062 0.000 0.828 213 A HN 0.317 nan 8.150 nan 0.000 0.476 214 F N 0.866 120.815 119.950 -0.002 0.000 2.608 214 F HA 0.284 4.810 4.527 -0.002 0.000 0.380 214 F C -0.024 175.775 175.800 -0.002 0.000 1.083 214 F CA 0.504 58.503 58.000 -0.002 0.000 1.266 214 F CB 0.729 39.725 39.000 -0.006 0.000 1.076 214 F HN -0.118 nan 8.300 nan 0.000 0.574 215 V N 8.498 128.056 119.914 -0.593 0.000 2.293 215 V HA 0.258 4.377 4.120 -0.002 0.000 0.275 215 V C -2.036 173.753 176.094 -0.508 0.000 1.021 215 V CA -1.852 60.229 62.300 -0.365 0.000 0.815 215 V CB 0.903 32.580 31.823 -0.243 0.000 1.025 215 V HN 0.653 nan 8.190 nan 0.000 0.448 216 P HA 0.109 nan 4.420 nan 0.000 0.264 216 P C -0.331 176.987 177.300 0.029 0.000 1.183 216 P CA 0.309 63.451 63.100 0.069 0.000 0.763 216 P CB 0.528 32.288 31.700 0.099 0.000 0.807 217 E N 1.309 121.590 120.200 0.135 0.000 2.199 217 E HA 0.201 4.550 4.350 -0.002 0.000 0.269 217 E C -0.493 176.282 176.600 0.291 0.000 0.899 217 E CA -0.838 55.649 56.400 0.146 0.000 0.772 217 E CB 1.867 31.618 29.700 0.085 0.000 1.155 217 E HN 0.448 nan 8.360 nan 0.000 0.408 218 E N 3.814 124.153 120.200 0.232 0.000 2.289 218 E HA 0.285 4.634 4.350 -0.002 0.000 0.278 218 E C -1.319 175.460 176.600 0.298 0.000 1.032 218 E CA -0.423 56.105 56.400 0.214 0.000 0.854 218 E CB 0.466 30.268 29.700 0.170 0.000 1.046 218 E HN 0.368 nan 8.360 nan 0.000 0.409 219 F N 2.108 122.082 119.950 0.040 0.000 2.591 219 F HA 0.619 5.145 4.527 -0.002 0.000 0.309 219 F C -1.822 173.975 175.800 -0.005 0.000 1.098 219 F CA -1.263 56.782 58.000 0.075 0.000 0.937 219 F CB 0.614 39.633 39.000 0.032 0.000 1.250 219 F HN 0.289 nan 8.300 nan 0.000 0.447 220 W N 1.605 122.925 121.300 0.033 0.000 2.578 220 W HA 0.716 5.375 4.660 -0.002 0.000 0.353 220 W C -0.625 175.934 176.519 0.065 0.000 1.088 220 W CA -0.353 56.977 57.345 -0.025 0.000 1.235 220 W CB 1.645 31.084 29.460 -0.034 0.000 1.362 220 W HN 0.567 nan 8.180 nan 0.000 0.592 221 E N 0.337 120.748 120.200 0.352 0.000 2.369 221 E HA 0.656 5.004 4.350 -0.002 0.000 0.270 221 E C -1.634 175.217 176.600 0.418 0.000 0.909 221 E CA -1.067 55.546 56.400 0.356 0.000 0.775 221 E CB 2.810 32.667 29.700 0.261 0.000 1.270 221 E HN 0.064 nan 8.360 nan 0.000 0.445 222 V N 2.323 122.501 119.914 0.440 0.000 2.524 222 V HA 0.242 4.361 4.120 -0.002 0.000 0.297 222 V C -1.258 174.956 176.094 0.199 0.000 1.035 222 V CA -0.839 61.657 62.300 0.326 0.000 0.867 222 V CB 1.901 33.932 31.823 0.347 0.000 1.004 222 V HN 0.625 nan 8.190 nan 0.000 0.426 223 D N 3.380 123.864 120.400 0.140 0.000 2.181 223 D HA 0.782 5.421 4.640 -0.002 0.000 0.248 223 D C -0.084 176.244 176.300 0.047 0.000 1.020 223 D CA 0.054 54.108 54.000 0.089 0.000 0.891 223 D CB 2.091 42.935 40.800 0.074 0.000 1.187 223 D HN 0.779 nan 8.370 nan 0.000 0.443 224 A N 1.114 123.948 122.820 0.024 0.000 2.330 224 A HA 0.584 4.903 4.320 -0.002 0.000 0.313 224 A C -0.489 177.060 177.584 -0.060 0.000 1.124 224 A CA -0.689 51.330 52.037 -0.030 0.000 0.774 224 A CB 0.942 19.927 19.000 -0.025 0.000 1.198 224 A HN 0.360 nan 8.150 nan 0.000 0.465 225 S N 1.612 117.262 115.700 -0.084 0.000 2.457 225 S HA 0.694 5.163 4.470 -0.002 0.000 0.289 225 S C 0.365 174.881 174.600 -0.140 0.000 1.163 225 S CA -0.107 58.044 58.200 -0.081 0.000 1.078 225 S CB 0.964 64.129 63.200 -0.058 0.000 0.987 225 S HN 1.077 nan 8.310 nan 0.000 0.482 226 T N -0.216 114.262 114.554 -0.127 0.000 2.865 226 T HA 0.685 5.034 4.350 -0.002 0.000 0.294 226 T C -0.636 174.008 174.700 -0.093 0.000 1.119 226 T CA -0.756 61.247 62.100 -0.162 0.000 1.007 226 T CB 1.748 70.485 68.868 -0.218 0.000 1.225 226 T HN 0.298 nan 8.240 nan 0.000 0.515 227 T N 2.412 116.914 114.554 -0.085 0.000 2.812 227 T HA 0.609 4.957 4.350 -0.002 0.000 0.282 227 T C 0.487 175.167 174.700 -0.033 0.000 0.990 227 T CA -0.533 61.538 62.100 -0.049 0.000 0.960 227 T CB 1.176 70.018 68.868 -0.043 0.000 0.948 227 T HN 1.068 nan 8.240 nan 0.000 0.438 228 T N 2.636 117.179 114.554 -0.019 0.000 2.748 228 T HA 0.172 4.521 4.350 -0.002 0.000 0.304 228 T C -1.594 173.104 174.700 -0.004 0.000 1.041 228 T CA -1.193 60.903 62.100 -0.006 0.000 1.033 228 T CB 0.045 68.912 68.868 -0.001 0.000 0.995 228 T HN 0.166 nan 8.240 nan 0.000 0.536 229 P HA -0.102 nan 4.420 nan 0.000 0.216 229 P C 1.215 178.515 177.300 0.000 0.000 1.154 229 P CA 1.448 64.550 63.100 0.003 0.000 0.865 229 P CB -0.169 31.535 31.700 0.007 0.000 0.789 230 S N -1.584 114.116 115.700 0.000 0.000 2.767 230 S HA 0.394 4.863 4.470 -0.002 0.000 0.253 230 S C 1.412 176.010 174.600 -0.003 0.000 1.082 230 S CA 0.027 58.226 58.200 -0.001 0.000 1.148 230 S CB -1.411 61.790 63.200 0.001 0.000 0.808 230 S HN 0.353 nan 8.310 nan 0.000 0.466 231 G N 0.832 109.628 108.800 -0.006 0.000 2.186 231 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.266 231 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.266 231 G C -0.180 174.713 174.900 -0.011 0.000 0.982 231 G CA 0.505 45.600 45.100 -0.010 0.000 0.670 231 G HN 0.685 nan 8.290 nan 0.000 0.533 232 E N 0.357 120.551 120.200 -0.009 0.000 2.354 232 E HA 0.547 4.896 4.350 -0.002 0.000 0.269 232 E C 0.654 177.246 176.600 -0.013 0.000 1.036 232 E CA -0.017 56.378 56.400 -0.008 0.000 0.876 232 E CB 0.953 30.651 29.700 -0.003 0.000 1.009 232 E HN 0.563 nan 8.360 nan 0.000 0.416 233 A N 2.949 125.761 122.820 -0.013 0.000 2.366 233 A HA 0.377 4.696 4.320 -0.002 0.000 0.272 233 A C -0.798 176.777 177.584 -0.015 0.000 1.135 233 A CA -0.360 51.665 52.037 -0.019 0.000 0.804 233 A CB 0.171 19.162 19.000 -0.017 0.000 1.064 233 A HN 0.389 nan 8.150 nan 0.000 0.499 234 L N 2.659 123.869 121.223 -0.022 0.000 2.409 234 L HA 0.759 5.098 4.340 -0.002 0.000 0.272 234 L C -0.085 176.774 176.870 -0.018 0.000 0.980 234 L CA -0.263 54.569 54.840 -0.014 0.000 0.826 234 L CB 1.653 43.706 42.059 -0.011 0.000 1.268 234 L HN 0.819 nan 8.230 nan 0.000 0.407 235 A N 6.146 128.963 122.820 -0.004 0.000 2.292 235 A HA 0.838 5.157 4.320 -0.002 0.000 0.319 235 A C -1.161 176.434 177.584 0.017 0.000 1.206 235 A CA -0.418 51.619 52.037 0.001 0.000 0.835 235 A CB 0.459 19.463 19.000 0.007 0.000 1.164 235 A HN 0.735 nan 8.150 nan 0.000 0.505 236 L N 1.642 122.879 121.223 0.023 0.000 2.371 236 L HA 0.579 4.917 4.340 -0.002 0.000 0.262 236 L C -0.222 176.688 176.870 0.066 0.000 1.006 236 L CA -0.737 54.133 54.840 0.050 0.000 0.818 236 L CB 2.401 44.499 42.059 0.066 0.000 1.354 236 L HN 0.889 nan 8.230 nan 0.000 0.415 237 Q N 0.867 120.718 119.800 0.086 0.000 2.340 237 Q HA 0.624 4.962 4.340 -0.002 0.000 0.268 237 Q C -1.181 174.898 176.000 0.132 0.000 1.031 237 Q CA -0.954 54.916 55.803 0.112 0.000 0.804 237 Q CB 2.373 31.178 28.738 0.113 0.000 1.286 237 Q HN 0.314 nan 8.270 nan 0.000 0.448 238 V N 3.091 123.086 119.914 0.135 0.000 2.655 238 V HA 0.017 4.136 4.120 -0.002 0.000 0.300 238 V C 1.167 177.395 176.094 0.224 0.000 1.044 238 V CA 1.112 63.471 62.300 0.099 0.000 1.095 238 V CB 0.810 32.528 31.823 -0.175 0.000 0.952 238 V HN 1.148 nan 8.190 nan 0.000 0.485 239 T N 0.398 115.085 114.554 0.222 0.000 2.989 239 T HA 0.237 4.586 4.350 -0.002 0.000 0.250 239 T C 0.355 175.094 174.700 0.066 0.000 0.981 239 T CA 0.036 62.265 62.100 0.215 0.000 0.980 239 T CB 0.201 69.249 68.868 0.300 0.000 1.133 239 T HN 0.645 nan 8.240 nan 0.000 0.489 240 H N 0.544 119.699 119.070 0.143 0.000 2.821 240 H HA 0.771 5.326 4.556 -0.002 0.000 0.373 240 H C -1.060 174.262 175.328 -0.010 0.000 1.165 240 H CA -0.709 55.397 56.048 0.096 0.000 1.154 240 H CB 1.925 31.709 29.762 0.036 0.000 1.765 240 H HN 0.313 nan 8.280 nan 0.000 0.549 241 Q N 1.603 121.416 119.800 0.021 0.000 2.263 241 Q HA 0.291 4.630 4.340 -0.002 0.000 0.266 241 Q C -0.981 174.896 176.000 -0.204 0.000 1.002 241 Q CA -0.581 54.998 55.803 -0.372 0.000 0.790 241 Q CB 0.679 29.201 28.738 -0.360 0.000 1.272 241 Q HN 0.931 nan 8.270 nan 0.000 0.435 242 N N 3.948 122.497 118.700 -0.251 0.000 2.747 242 N HA -0.202 4.536 4.740 -0.002 0.000 0.249 242 N C -1.056 174.431 175.510 -0.038 0.000 1.107 242 N CA 0.657 53.629 53.050 -0.130 0.000 0.707 242 N CB -0.631 37.790 38.487 -0.110 0.000 1.054 242 N HN 0.915 nan 8.380 nan 0.000 0.555 243 D N -2.354 118.047 120.400 0.002 0.000 3.059 243 D HA -0.173 4.466 4.640 -0.002 0.000 0.220 243 D C -0.387 176.027 176.300 0.190 0.000 1.169 243 D CA 1.347 55.392 54.000 0.075 0.000 0.902 243 D CB -0.410 40.394 40.800 0.007 0.000 1.116 243 D HN 0.457 nan 8.370 nan 0.000 0.417 244 K N 0.060 120.547 120.400 0.146 0.000 2.259 244 K HA 0.507 4.826 4.320 -0.002 0.000 0.249 244 K C -2.613 173.996 176.600 0.016 0.000 0.942 244 K CA -1.952 54.393 56.287 0.097 0.000 0.816 244 K CB 1.174 33.698 32.500 0.040 0.000 1.155 244 K HN -0.197 nan 8.250 nan 0.000 0.428 245 P HA -0.071 nan 4.420 nan 0.000 0.260 245 P C -0.560 176.726 177.300 -0.024 0.000 1.172 245 P CA 0.142 63.103 63.100 -0.232 0.000 0.760 245 P CB 0.060 31.671 31.700 -0.148 0.000 0.773 246 F N 5.452 125.321 119.950 -0.135 0.000 2.439 246 F HA 0.230 4.755 4.527 -0.002 0.000 0.356 246 F C 0.755 176.592 175.800 0.063 0.000 1.161 246 F CA 0.061 58.071 58.000 0.016 0.000 1.151 246 F CB -0.026 39.035 39.000 0.102 0.000 1.222 246 F HN 0.151 nan 8.300 nan 0.000 0.558 247 R N 6.952 127.263 120.500 -0.315 0.000 2.701 247 R HA 0.209 4.548 4.340 -0.002 0.000 0.281 247 R C -2.662 173.512 176.300 -0.210 0.000 1.367 247 R CA -1.475 54.485 56.100 -0.234 0.000 1.510 247 R CB 0.437 30.681 30.300 -0.092 0.000 1.306 247 R HN 0.420 nan 8.270 nan 0.000 0.682 248 P HA -0.020 nan 4.420 nan 0.000 0.266 248 P C 0.876 178.232 177.300 0.093 0.000 1.195 248 P CA 0.233 63.232 63.100 -0.168 0.000 0.768 248 P CB 1.088 32.638 31.700 -0.249 0.000 0.838 249 V N -0.713 119.269 119.914 0.113 0.000 3.578 249 V HA 0.209 4.328 4.120 -0.002 0.000 0.290 249 V C 0.613 176.883 176.094 0.294 0.000 1.376 249 V CA 0.186 62.626 62.300 0.233 0.000 1.083 249 V CB -1.192 30.713 31.823 0.138 0.000 0.911 249 V HN 0.753 nan 8.190 nan 0.000 0.433 250 N N -1.619 117.152 118.700 0.120 0.000 3.039 250 N HA 0.328 5.066 4.740 -0.002 0.000 0.257 250 N C 0.032 175.228 175.510 -0.523 0.000 1.497 250 N CA -0.917 52.149 53.050 0.028 0.000 0.861 250 N CB 1.050 39.555 38.487 0.030 0.000 1.479 250 N HN -0.259 nan 8.380 nan 0.000 0.547 251 K N 0.919 121.093 120.400 -0.377 0.000 2.026 251 K HA -0.118 4.201 4.320 -0.002 0.000 0.208 251 K C 1.472 177.806 176.600 -0.443 0.000 1.048 251 K CA 1.728 57.662 56.287 -0.588 0.000 0.929 251 K CB -0.391 31.980 32.500 -0.215 0.000 0.713 251 K HN 0.590 nan 8.250 nan 0.000 0.439 252 E N 1.002 121.060 120.200 -0.236 0.000 2.051 252 E HA -0.193 4.156 4.350 -0.002 0.000 0.192 252 E C 2.233 178.749 176.600 -0.140 0.000 0.991 252 E CA 1.132 57.441 56.400 -0.151 0.000 0.799 252 E CB -0.029 29.623 29.700 -0.081 0.000 0.748 252 E HN 0.359 nan 8.360 nan 0.000 0.449 253 Q N -0.103 119.609 119.800 -0.146 0.000 2.124 253 Q HA -0.116 4.223 4.340 -0.002 0.000 0.202 253 Q C 2.175 178.131 176.000 -0.073 0.000 0.977 253 Q CA 1.582 57.338 55.803 -0.079 0.000 0.850 253 Q CB -0.057 28.642 28.738 -0.064 0.000 0.901 253 Q HN 0.240 nan 8.270 nan 0.000 0.429 254 T N 1.038 115.443 114.554 -0.249 0.000 2.812 254 T HA -0.112 4.237 4.350 -0.002 0.000 0.264 254 T C 1.815 176.456 174.700 -0.099 0.000 1.042 254 T CA 0.848 62.834 62.100 -0.191 0.000 1.140 254 T CB -0.064 68.446 68.868 -0.597 0.000 0.870 254 T HN 0.200 nan 8.240 nan 0.000 0.445 255 Q N 1.075 120.767 119.800 -0.180 0.000 2.084 255 Q HA 0.032 4.371 4.340 -0.002 0.000 0.202 255 Q C 2.745 178.726 176.000 -0.032 0.000 0.978 255 Q CA 1.498 57.240 55.803 -0.102 0.000 0.844 255 Q CB -0.743 27.925 28.738 -0.116 0.000 0.898 255 Q HN 0.574 nan 8.270 nan 0.000 0.426 256 A N 1.235 124.047 122.820 -0.013 0.000 1.940 256 A HA -0.096 4.222 4.320 -0.002 0.000 0.219 256 A C 2.337 179.976 177.584 0.091 0.000 1.176 256 A CA 1.965 54.023 52.037 0.035 0.000 0.631 256 A CB -0.610 18.415 19.000 0.041 0.000 0.814 256 A HN 0.372 nan 8.150 nan 0.000 0.446 257 A N -0.718 122.191 122.820 0.148 0.000 1.929 257 A HA 0.085 4.404 4.320 -0.002 0.000 0.216 257 A C 2.201 179.771 177.584 -0.023 0.000 1.176 257 A CA 1.529 53.700 52.037 0.224 0.000 0.628 257 A CB -0.812 18.479 19.000 0.485 0.000 0.816 257 A HN 0.358 nan 8.150 nan 0.000 0.444 258 V N 1.163 121.072 119.914 -0.008 0.000 2.343 258 V HA -0.262 3.857 4.120 -0.002 0.000 0.247 258 V C 3.009 179.062 176.094 -0.068 0.000 1.051 258 V CA 2.449 64.713 62.300 -0.060 0.000 1.036 258 V CB -0.967 30.844 31.823 -0.020 0.000 0.654 258 V HN 0.806 nan 8.190 nan 0.000 0.451 259 S N -0.324 115.357 115.700 -0.031 0.000 2.402 259 S HA -0.099 4.370 4.470 -0.002 0.000 0.229 259 S C 1.966 176.553 174.600 -0.022 0.000 1.021 259 S CA 1.280 59.468 58.200 -0.019 0.000 0.974 259 S CB -0.542 62.657 63.200 -0.003 0.000 0.800 259 S HN 0.504 nan 8.310 nan 0.000 0.484 260 L N 0.520 121.731 121.223 -0.019 0.000 2.056 260 L HA 0.058 4.397 4.340 -0.002 0.000 0.207 260 L C 2.580 179.376 176.870 -0.123 0.000 1.078 260 L CA 1.091 55.936 54.840 0.009 0.000 0.749 260 L CB -0.471 41.700 42.059 0.188 0.000 0.901 260 L HN 0.318 nan 8.230 nan 0.000 0.433 261 L N -0.649 120.376 121.223 -0.331 0.000 2.201 261 L HA -0.180 4.158 4.340 -0.002 0.000 0.212 261 L C 2.442 179.275 176.870 -0.062 0.000 1.105 261 L CA 1.008 55.620 54.840 -0.379 0.000 0.775 261 L CB -0.396 41.350 42.059 -0.520 0.000 0.913 261 L HN 0.308 nan 8.230 nan 0.000 0.440 262 E N 0.175 120.353 120.200 -0.037 0.000 2.204 262 E HA -0.178 4.170 4.350 -0.002 0.000 0.194 262 E C 1.731 178.360 176.600 0.049 0.000 0.989 262 E CA 0.834 57.247 56.400 0.021 0.000 0.824 262 E CB 0.123 29.821 29.700 -0.003 0.000 0.756 262 E HN 0.505 nan 8.360 nan 0.000 0.477 263 K N 0.268 120.683 120.400 0.025 0.000 2.361 263 K HA 0.193 4.512 4.320 -0.002 0.000 0.194 263 K C 0.725 177.345 176.600 0.033 0.000 1.032 263 K CA -0.106 56.200 56.287 0.031 0.000 1.048 263 K CB 0.718 33.228 32.500 0.017 0.000 0.842 263 K HN -0.063 nan 8.250 nan 0.000 0.526 264 A N 1.946 124.765 122.820 -0.001 0.000 2.448 264 A HA 0.136 4.455 4.320 -0.002 0.000 0.239 264 A C 0.011 177.580 177.584 -0.024 0.000 1.080 264 A CA -0.056 51.933 52.037 -0.080 0.000 0.779 264 A CB 0.312 19.150 19.000 -0.270 0.000 1.026 264 A HN 0.078 nan 8.150 nan 0.000 0.499 265 R N 0.312 120.782 120.500 -0.050 0.000 2.297 265 R HA 0.348 4.686 4.340 -0.002 0.000 0.308 265 R C -1.554 174.736 176.300 -0.017 0.000 1.029 265 R CA 0.056 56.181 56.100 0.042 0.000 0.929 265 R CB 0.599 30.914 30.300 0.025 0.000 1.046 265 R HN 0.670 nan 8.270 nan 0.000 0.461 266 Y N 0.306 120.604 120.300 -0.003 0.000 2.361 266 Y HA 0.341 4.889 4.550 -0.002 0.000 0.332 266 Y C 0.687 176.588 175.900 0.002 0.000 1.101 266 Y CA -0.155 57.944 58.100 -0.002 0.000 1.137 266 Y CB 1.774 40.228 38.460 -0.011 0.000 1.207 266 Y HN 0.604 nan 8.280 nan 0.000 0.463 267 S N -0.310 115.473 115.700 0.138 0.000 2.547 267 S HA 0.535 5.004 4.470 -0.002 0.000 0.270 267 S C -1.647 172.994 174.600 0.068 0.000 1.150 267 S CA -1.131 57.119 58.200 0.084 0.000 0.850 267 S CB 0.907 64.135 63.200 0.047 0.000 1.118 267 S HN 0.285 nan 8.310 nan 0.000 0.461 268 V N 3.254 123.199 119.914 0.052 0.000 2.397 268 V HA 0.150 4.268 4.120 -0.002 0.000 0.262 268 V C 1.458 177.567 176.094 0.025 0.000 1.047 268 V CA -0.221 62.103 62.300 0.041 0.000 1.003 268 V CB 0.251 32.094 31.823 0.033 0.000 1.037 268 V HN 0.910 nan 8.190 nan 0.000 0.480 269 L N 4.170 125.406 121.223 0.020 0.000 2.093 269 L HA 0.038 4.376 4.340 -0.002 0.000 0.208 269 L C 1.026 177.898 176.870 0.004 0.000 1.085 269 L CA 1.391 56.235 54.840 0.006 0.000 0.755 269 L CB 0.271 42.328 42.059 -0.003 0.000 0.904 269 L HN 0.929 nan 8.230 nan 0.000 0.435 270 E N -1.218 118.987 120.200 0.009 0.000 2.388 270 E HA 0.261 4.610 4.350 -0.002 0.000 0.282 270 E C -1.000 175.607 176.600 0.012 0.000 1.026 270 E CA -0.842 55.562 56.400 0.007 0.000 0.820 270 E CB 1.221 30.921 29.700 -0.001 0.000 1.226 270 E HN -0.036 nan 8.360 nan 0.000 0.432 271 R N 1.542 122.049 120.500 0.011 0.000 2.562 271 R HA 0.354 4.692 4.340 -0.002 0.000 0.298 271 R C -1.206 175.101 176.300 0.012 0.000 0.961 271 R CA -0.537 55.571 56.100 0.014 0.000 0.881 271 R CB 1.853 32.162 30.300 0.015 0.000 1.159 271 R HN 0.739 nan 8.270 nan 0.000 0.450 272 E N 3.731 123.940 120.200 0.014 0.000 2.255 272 E HA 0.166 4.515 4.350 -0.002 0.000 0.256 272 E C -1.470 175.141 176.600 0.018 0.000 0.887 272 E CA -0.677 55.731 56.400 0.014 0.000 0.782 272 E CB 1.173 30.881 29.700 0.013 0.000 1.214 272 E HN 0.545 nan 8.360 nan 0.000 0.417 273 D N 5.398 125.809 120.400 0.018 0.000 2.373 273 D HA 0.194 4.833 4.640 -0.002 0.000 0.227 273 D C -0.483 175.832 176.300 0.024 0.000 1.091 273 D CA -0.312 53.701 54.000 0.023 0.000 0.840 273 D CB 1.368 42.181 40.800 0.021 0.000 1.060 273 D HN 0.383 nan 8.370 nan 0.000 0.502 274 K N 0.695 121.113 120.400 0.030 0.000 2.397 274 K HA 0.623 4.942 4.320 -0.002 0.000 0.253 274 K C -3.199 173.429 176.600 0.047 0.000 0.932 274 K CA -2.074 54.233 56.287 0.032 0.000 0.795 274 K CB 2.456 34.973 32.500 0.028 0.000 1.159 274 K HN -0.108 nan 8.250 nan 0.000 0.424 275 P HA 0.088 nan 4.420 nan 0.000 0.281 275 P C -0.749 176.599 177.300 0.080 0.000 1.286 275 P CA -0.129 63.010 63.100 0.065 0.000 0.772 275 P CB 1.155 32.883 31.700 0.046 0.000 0.862 276 T N 0.001 114.628 114.554 0.121 0.000 2.919 276 T HA 0.866 5.215 4.350 -0.002 0.000 0.282 276 T C -0.107 174.722 174.700 0.214 0.000 1.020 276 T CA -0.595 61.584 62.100 0.132 0.000 0.994 276 T CB 1.489 70.415 68.868 0.096 0.000 1.180 276 T HN 0.413 nan 8.240 nan 0.000 0.566 277 T N -2.088 112.594 114.554 0.213 0.000 2.843 277 T HA 0.702 5.051 4.350 -0.002 0.000 0.302 277 T C -1.003 173.869 174.700 0.287 0.000 1.232 277 T CA -0.697 61.570 62.100 0.278 0.000 1.009 277 T CB 1.415 70.392 68.868 0.182 0.000 1.254 277 T HN 1.324 nan 8.240 nan 0.000 0.504 278 S N 0.594 116.533 115.700 0.398 0.000 2.594 278 S HA 0.665 5.134 4.470 -0.002 0.000 0.296 278 S C -0.933 173.933 174.600 0.444 0.000 1.124 278 S CA -1.058 57.384 58.200 0.404 0.000 1.011 278 S CB 1.214 64.747 63.200 0.554 0.000 1.016 278 S HN 0.869 nan 8.310 nan 0.000 0.485 279 K N 2.732 123.228 120.400 0.159 0.000 2.098 279 K HA 0.589 4.907 4.320 -0.002 0.000 0.258 279 K C -2.503 173.755 176.600 -0.570 0.000 0.973 279 K CA -2.265 53.981 56.287 -0.068 0.000 0.898 279 K CB 0.857 33.329 32.500 -0.047 0.000 1.057 279 K HN 0.479 nan 8.250 nan 0.000 0.447 280 P HA 0.051 nan 4.420 nan 0.000 0.274 280 P C -0.210 176.680 177.300 -0.682 0.000 1.237 280 P CA -0.353 61.864 63.100 -1.472 0.000 0.793 280 P CB 0.771 31.858 31.700 -1.022 0.000 0.977 281 G N 0.305 108.706 108.800 -0.666 0.000 2.616 281 G HA2 0.460 4.419 3.960 -0.002 0.000 0.268 281 G HA3 0.460 4.419 3.960 -0.002 0.000 0.268 281 G C -0.199 174.335 174.900 -0.609 0.000 1.213 281 G CA -0.355 44.477 45.100 -0.448 0.000 0.926 281 G HN 0.684 nan 8.290 nan 0.000 0.523 282 A N 0.844 123.243 122.820 -0.701 0.000 2.366 282 A HA 0.621 4.940 4.320 -0.002 0.000 0.249 282 A C -1.546 175.566 177.584 -0.787 0.000 1.084 282 A CA -0.952 50.339 52.037 -1.243 0.000 0.794 282 A CB 0.092 18.628 19.000 -0.773 0.000 1.034 282 A HN 0.577 nan 8.150 nan 0.000 0.491 283 P HA 0.117 nan 4.420 nan 0.000 0.271 283 P C -0.633 176.492 177.300 -0.292 0.000 1.233 283 P CA 0.061 62.918 63.100 -0.404 0.000 0.789 283 P CB 0.198 31.829 31.700 -0.114 0.000 0.951 284 F N 0.561 120.462 119.950 -0.081 0.000 2.496 284 F HA 0.193 4.719 4.527 -0.002 0.000 0.344 284 F C 1.308 177.084 175.800 -0.040 0.000 1.155 284 F CA 0.109 58.072 58.000 -0.061 0.000 1.302 284 F CB -0.304 38.673 39.000 -0.038 0.000 1.159 284 F HN 0.186 nan 8.300 nan 0.000 0.595 285 I N -2.412 118.290 120.570 0.219 0.000 3.264 285 I HA 0.487 4.656 4.170 -0.002 0.000 0.309 285 I C 0.813 176.982 176.117 0.086 0.000 1.099 285 I CA -0.850 60.523 61.300 0.121 0.000 0.989 285 I CB 1.304 39.362 38.000 0.098 0.000 1.250 285 I HN 0.432 nan 8.210 nan 0.000 0.478 286 T N 1.183 115.780 114.554 0.071 0.000 2.607 286 T HA -0.212 4.137 4.350 -0.002 0.000 0.267 286 T C 1.963 176.672 174.700 0.016 0.000 1.049 286 T CA 2.701 64.833 62.100 0.053 0.000 1.162 286 T CB -0.540 68.404 68.868 0.128 0.000 0.863 286 T HN 0.870 nan 8.240 nan 0.000 0.424 287 S N 1.928 117.635 115.700 0.012 0.000 2.353 287 S HA -0.198 4.271 4.470 -0.002 0.000 0.222 287 S C 2.344 176.886 174.600 -0.097 0.000 1.035 287 S CA 2.036 60.146 58.200 -0.151 0.000 1.025 287 S CB -1.425 61.636 63.200 -0.232 0.000 0.902 287 S HN 0.736 nan 8.310 nan 0.000 0.440 288 T N 0.737 115.280 114.554 -0.017 0.000 2.833 288 T HA 0.010 4.358 4.350 -0.002 0.000 0.269 288 T C 1.754 176.377 174.700 -0.128 0.000 1.054 288 T CA 1.111 63.230 62.100 0.031 0.000 1.135 288 T CB -0.777 68.213 68.868 0.203 0.000 0.869 288 T HN 0.287 nan 8.240 nan 0.000 0.466 289 L N 1.303 122.357 121.223 -0.281 0.000 2.017 289 L HA -0.039 4.300 4.340 -0.002 0.000 0.208 289 L C 2.693 179.323 176.870 -0.400 0.000 1.073 289 L CA 1.751 56.167 54.840 -0.707 0.000 0.745 289 L CB -1.007 40.793 42.059 -0.432 0.000 0.894 289 L HN 0.274 nan 8.230 nan 0.000 0.432 290 Q N -0.991 118.689 119.800 -0.200 0.000 2.096 290 Q HA -0.303 4.036 4.340 -0.002 0.000 0.204 290 Q C 2.275 178.217 176.000 -0.096 0.000 0.982 290 Q CA 2.001 57.738 55.803 -0.111 0.000 0.850 290 Q CB -0.256 28.436 28.738 -0.077 0.000 0.901 290 Q HN 0.619 nan 8.270 nan 0.000 0.422 291 Q N 0.592 120.332 119.800 -0.100 0.000 2.020 291 Q HA -0.153 4.186 4.340 -0.002 0.000 0.202 291 Q C 1.904 177.868 176.000 -0.060 0.000 0.982 291 Q CA 1.957 57.726 55.803 -0.058 0.000 0.838 291 Q CB -0.427 28.290 28.738 -0.035 0.000 0.899 291 Q HN 0.350 nan 8.270 nan 0.000 0.423 292 A N 0.298 123.061 122.820 -0.094 0.000 1.933 292 A HA -0.017 4.301 4.320 -0.002 0.000 0.218 292 A C 2.293 179.810 177.584 -0.112 0.000 1.175 292 A CA 1.813 53.812 52.037 -0.064 0.000 0.628 292 A CB -1.162 17.833 19.000 -0.009 0.000 0.814 292 A HN 0.557 nan 8.150 nan 0.000 0.444 293 A N -1.051 121.672 122.820 -0.162 0.000 1.969 293 A HA -0.059 4.259 4.320 -0.002 0.000 0.218 293 A C 2.443 179.953 177.584 -0.123 0.000 1.169 293 A CA 2.037 53.998 52.037 -0.126 0.000 0.635 293 A CB -0.738 18.268 19.000 0.009 0.000 0.810 293 A HN 0.516 nan 8.150 nan 0.000 0.445 294 S N -1.222 114.446 115.700 -0.055 0.000 2.395 294 S HA -0.088 4.381 4.470 -0.002 0.000 0.225 294 S C 2.009 176.578 174.600 -0.052 0.000 1.027 294 S CA 1.920 60.105 58.200 -0.026 0.000 0.965 294 S CB -0.364 62.836 63.200 0.000 0.000 0.812 294 S HN 0.622 nan 8.310 nan 0.000 0.482 295 T N 2.150 116.673 114.554 -0.051 0.000 2.851 295 T HA 0.093 4.441 4.350 -0.002 0.000 0.262 295 T C 1.843 176.507 174.700 -0.059 0.000 1.043 295 T CA 0.669 62.746 62.100 -0.038 0.000 1.140 295 T CB -0.082 68.778 68.868 -0.013 0.000 0.872 295 T HN 0.406 nan 8.240 nan 0.000 0.446 296 R N 0.527 120.978 120.500 -0.082 0.000 2.223 296 R HA 0.306 4.644 4.340 -0.002 0.000 0.198 296 R C 1.515 177.699 176.300 -0.193 0.000 0.984 296 R CA 0.592 56.636 56.100 -0.094 0.000 1.018 296 R CB -0.016 30.258 30.300 -0.044 0.000 0.945 296 R HN 0.346 nan 8.270 nan 0.000 0.479 297 L N -0.779 120.235 121.223 -0.349 0.000 2.920 297 L HA 0.346 4.685 4.340 -0.002 0.000 0.257 297 L C 0.798 177.299 176.870 -0.615 0.000 1.150 297 L CA 0.142 54.577 54.840 -0.674 0.000 0.959 297 L CB 0.870 42.101 42.059 -1.379 0.000 1.321 297 L HN 0.320 nan 8.230 nan 0.000 0.555 298 G N 0.666 109.297 108.800 -0.283 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 -0.065 174.913 174.900 0.131 0.000 1.010 298 G CA -0.125 44.934 45.100 -0.067 0.000 0.736 298 G HN 0.110 nan 8.290 nan 0.000 0.513 299 F N 1.071 121.013 119.950 -0.013 0.000 2.396 299 F HA 0.633 5.159 4.527 -0.002 0.000 0.343 299 F C 1.216 177.002 175.800 -0.025 0.000 1.104 299 F CA -1.127 56.863 58.000 -0.017 0.000 1.161 299 F CB 0.964 39.953 39.000 -0.019 0.000 1.146 299 F HN 0.186 nan 8.300 nan 0.000 0.522 300 G N 1.546 110.446 108.800 0.166 0.000 2.562 300 G HA2 0.390 4.348 3.960 -0.002 0.000 0.275 300 G HA3 0.390 4.348 3.960 -0.002 0.000 0.275 300 G C 0.787 175.721 174.900 0.058 0.000 1.196 300 G CA -0.667 44.475 45.100 0.069 0.000 0.908 300 G HN 0.487 nan 8.290 nan 0.000 0.524 301 V N 0.618 120.555 119.914 0.038 0.000 2.287 301 V HA -0.214 3.905 4.120 -0.002 0.000 0.248 301 V C 2.866 178.976 176.094 0.028 0.000 1.053 301 V CA 2.407 64.729 62.300 0.037 0.000 1.027 301 V CB -0.566 31.287 31.823 0.049 0.000 0.646 301 V HN 0.861 nan 8.190 nan 0.000 0.447 302 K N 0.352 120.766 120.400 0.023 0.000 2.032 302 K HA -0.279 4.040 4.320 -0.002 0.000 0.209 302 K C 2.314 178.906 176.600 -0.014 0.000 1.048 302 K CA 2.142 58.436 56.287 0.012 0.000 0.927 302 K CB -0.200 32.307 32.500 0.012 0.000 0.712 302 K HN 0.416 nan 8.250 nan 0.000 0.441 303 K N -0.193 120.186 120.400 -0.035 0.000 2.026 303 K HA -0.119 4.200 4.320 -0.002 0.000 0.208 303 K C 1.883 178.415 176.600 -0.113 0.000 1.048 303 K CA 1.980 58.203 56.287 -0.106 0.000 0.929 303 K CB -0.108 32.290 32.500 -0.170 0.000 0.713 303 K HN 0.126 nan 8.250 nan 0.000 0.439 304 T N 1.253 115.787 114.554 -0.034 0.000 2.708 304 T HA -0.111 4.238 4.350 -0.002 0.000 0.266 304 T C 1.747 176.444 174.700 -0.005 0.000 1.037 304 T CA 1.338 63.444 62.100 0.011 0.000 1.146 304 T CB -0.044 68.860 68.868 0.060 0.000 0.865 304 T HN 0.170 nan 8.240 nan 0.000 0.435 305 M N 0.268 119.865 119.600 -0.006 0.000 2.229 305 M HA 0.163 4.642 4.480 -0.002 0.000 0.264 305 M C 2.238 178.535 176.300 -0.004 0.000 1.063 305 M CA 1.161 56.455 55.300 -0.009 0.000 1.114 305 M CB -1.130 31.469 32.600 -0.002 0.000 1.387 305 M HN 0.269 nan 8.290 nan 0.000 0.420 306 M N -0.561 119.033 119.600 -0.009 0.000 2.132 306 M HA -0.146 4.332 4.480 -0.002 0.000 0.263 306 M C 2.094 178.397 176.300 0.005 0.000 1.065 306 M CA 1.458 56.757 55.300 -0.002 0.000 1.122 306 M CB 0.002 32.591 32.600 -0.018 0.000 1.365 306 M HN 0.150 nan 8.290 nan 0.000 0.411 307 M N -0.961 118.629 119.600 -0.016 0.000 2.254 307 M HA -0.083 4.395 4.480 -0.002 0.000 0.265 307 M C 2.262 178.601 176.300 0.066 0.000 1.066 307 M CA 1.337 56.641 55.300 0.007 0.000 1.123 307 M CB -0.477 32.099 32.600 -0.041 0.000 1.388 307 M HN 0.399 nan 8.290 nan 0.000 0.425 308 A N 0.075 122.928 122.820 0.056 0.000 1.877 308 A HA -0.241 4.078 4.320 -0.002 0.000 0.216 308 A C 2.039 179.696 177.584 0.122 0.000 1.186 308 A CA 1.791 53.877 52.037 0.082 0.000 0.620 308 A CB -0.863 18.149 19.000 0.020 0.000 0.822 308 A HN 0.547 nan 8.150 nan 0.000 0.443 309 Q N -0.944 118.910 119.800 0.091 0.000 2.061 309 Q HA -0.276 4.063 4.340 -0.002 0.000 0.204 309 Q C 2.347 178.460 176.000 0.189 0.000 0.984 309 Q CA 1.964 57.861 55.803 0.157 0.000 0.846 309 Q CB -0.112 28.689 28.738 0.104 0.000 0.902 309 Q HN 0.520 nan 8.270 nan 0.000 0.421 310 R N 0.203 120.774 120.500 0.118 0.000 2.094 310 R HA -0.145 4.194 4.340 -0.002 0.000 0.239 310 R C 2.276 178.642 176.300 0.110 0.000 1.137 310 R CA 1.661 57.815 56.100 0.090 0.000 0.943 310 R CB -0.606 29.735 30.300 0.070 0.000 0.850 310 R HN 0.319 nan 8.270 nan 0.000 0.433 311 L N -1.100 120.231 121.223 0.180 0.000 2.046 311 L HA -0.211 4.128 4.340 -0.002 0.000 0.208 311 L C 2.267 179.269 176.870 0.220 0.000 1.077 311 L CA 1.596 56.596 54.840 0.268 0.000 0.747 311 L CB -0.647 41.617 42.059 0.342 0.000 0.896 311 L HN 0.288 nan 8.230 nan 0.000 0.432 312 Y N 1.021 121.396 120.300 0.124 0.000 2.145 312 Y HA -0.245 4.304 4.550 -0.002 0.000 0.286 312 Y C 2.402 178.348 175.900 0.077 0.000 1.145 312 Y CA 1.678 59.850 58.100 0.121 0.000 1.148 312 Y CB -0.258 38.283 38.460 0.135 0.000 0.981 312 Y HN 0.145 nan 8.280 nan 0.000 0.507 313 E N -0.178 119.897 120.200 -0.208 0.000 2.268 313 E HA -0.076 4.272 4.350 -0.002 0.000 0.195 313 E C 1.760 178.187 176.600 -0.288 0.000 0.995 313 E CA 0.623 56.839 56.400 -0.307 0.000 0.836 313 E CB -0.178 29.494 29.700 -0.048 0.000 0.763 313 E HN 0.558 nan 8.360 nan 0.000 0.491 314 A N -0.098 122.547 122.820 -0.292 0.000 2.307 314 A HA 0.306 4.625 4.320 -0.002 0.000 0.218 314 A C 1.486 178.695 177.584 -0.626 0.000 1.228 314 A CA 0.595 52.349 52.037 -0.471 0.000 0.857 314 A CB -0.157 18.491 19.000 -0.586 0.000 0.897 314 A HN 0.272 nan 8.150 nan 0.000 0.495 315 G N -1.863 106.703 108.800 -0.391 0.000 2.160 315 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.251 315 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.251 315 G C 0.415 175.288 174.900 -0.045 0.000 1.008 315 G CA 0.758 45.723 45.100 -0.225 0.000 0.724 315 G HN 0.456 nan 8.290 nan 0.000 0.514 316 Y N -0.354 119.980 120.300 0.056 0.000 2.476 316 Y HA 0.418 4.967 4.550 -0.002 0.000 0.283 316 Y C 1.887 177.951 175.900 0.273 0.000 1.109 316 Y CA 0.286 58.463 58.100 0.128 0.000 1.246 316 Y CB 0.181 38.670 38.460 0.048 0.000 1.068 316 Y HN 0.670 nan 8.280 nan 0.000 0.552 317 I N -3.318 117.488 120.570 0.394 0.000 3.174 317 I HA 0.587 4.756 4.170 -0.002 0.000 0.313 317 I C 0.010 176.307 176.117 0.300 0.000 1.155 317 I CA -1.307 60.178 61.300 0.308 0.000 0.977 317 I CB 1.918 40.093 38.000 0.291 0.000 1.248 317 I HN -0.125 nan 8.210 nan 0.000 0.453 318 T N -0.375 114.304 114.554 0.207 0.000 2.766 318 T HA 0.181 4.530 4.350 -0.002 0.000 0.295 318 T C -0.134 174.735 174.700 0.282 0.000 1.024 318 T CA -0.057 62.190 62.100 0.246 0.000 1.018 318 T CB 0.303 69.240 68.868 0.114 0.000 1.002 318 T HN 0.515 nan 8.240 nan 0.000 0.532 319 Y N 2.798 123.109 120.300 0.018 0.000 2.810 319 Y HA 0.058 4.606 4.550 -0.002 0.000 0.332 319 Y C 1.612 177.379 175.900 -0.221 0.000 1.243 319 Y CA -0.986 56.864 58.100 -0.417 0.000 1.537 319 Y CB 0.414 38.628 38.460 -0.410 0.000 1.265 319 Y HN 0.620 nan 8.280 nan 0.000 0.572 320 M N 4.682 123.876 119.600 -0.677 0.000 2.563 320 M HA 0.226 4.704 4.480 -0.002 0.000 0.231 320 M C -0.631 175.388 176.300 -0.468 0.000 1.136 320 M CA 1.027 56.077 55.300 -0.416 0.000 1.026 320 M CB -0.590 31.861 32.600 -0.249 0.000 1.597 320 M HN 0.559 nan 8.290 nan 0.000 0.495 321 R N 0.893 120.916 120.500 -0.794 0.000 2.335 321 R HA 0.570 4.908 4.340 -0.002 0.000 0.302 321 R C -0.748 175.482 176.300 -0.118 0.000 1.147 321 R CA -0.042 55.801 56.100 -0.429 0.000 1.111 321 R CB 1.151 31.152 30.300 -0.498 0.000 1.122 321 R HN 0.276 nan 8.270 nan 0.000 0.557 322 T N 0.099 114.648 114.554 -0.008 0.000 2.840 322 T HA 0.142 4.491 4.350 -0.002 0.000 0.317 322 T C -1.314 173.454 174.700 0.112 0.000 1.401 322 T CA -0.654 61.510 62.100 0.105 0.000 1.028 322 T CB 1.477 70.415 68.868 0.116 0.000 1.317 322 T HN 0.635 nan 8.240 nan 0.000 0.495 323 D N 0.857 121.335 120.400 0.129 0.000 2.636 323 D HA 0.183 4.822 4.640 -0.002 0.000 0.270 323 D C -0.130 176.222 176.300 0.088 0.000 1.430 323 D CA -0.286 53.780 54.000 0.111 0.000 0.796 323 D CB 0.209 41.079 40.800 0.117 0.000 1.117 323 D HN 0.342 nan 8.370 nan 0.000 0.480 324 S N 0.345 116.106 115.700 0.101 0.000 2.442 324 S HA 0.384 4.852 4.470 -0.002 0.000 0.297 324 S C 0.948 175.597 174.600 0.082 0.000 1.131 324 S CA -0.199 58.052 58.200 0.085 0.000 1.092 324 S CB 1.216 64.480 63.200 0.108 0.000 0.998 324 S HN 0.190 nan 8.310 nan 0.000 0.478 325 T N 1.548 116.145 114.554 0.071 0.000 3.163 325 T HA 0.247 4.596 4.350 -0.002 0.000 0.252 325 T C 0.367 175.127 174.700 0.100 0.000 1.056 325 T CA -0.535 61.602 62.100 0.061 0.000 0.947 325 T CB -0.542 68.351 68.868 0.042 0.000 1.016 325 T HN 0.513 nan 8.240 nan 0.000 0.554 326 N N 1.851 120.612 118.700 0.101 0.000 2.482 326 N HA 0.379 5.118 4.740 -0.002 0.000 0.260 326 N C -0.659 174.920 175.510 0.116 0.000 1.236 326 N CA -0.091 53.025 53.050 0.109 0.000 0.938 326 N CB 0.873 39.411 38.487 0.086 0.000 1.128 326 N HN 0.381 nan 8.380 nan 0.000 0.448 327 L N 0.764 122.064 121.223 0.128 0.000 2.409 327 L HA 0.274 4.613 4.340 -0.002 0.000 0.272 327 L C 0.515 177.454 176.870 0.115 0.000 0.980 327 L CA -0.866 54.059 54.840 0.142 0.000 0.826 327 L CB 1.829 44.017 42.059 0.214 0.000 1.268 327 L HN 0.552 nan 8.230 nan 0.000 0.407 328 S N 1.248 117.008 115.700 0.100 0.000 2.576 328 S HA -0.001 4.468 4.470 -0.002 0.000 0.272 328 S C 0.800 175.452 174.600 0.088 0.000 1.352 328 S CA -0.159 58.090 58.200 0.083 0.000 1.021 328 S CB 1.330 64.573 63.200 0.073 0.000 0.887 328 S HN 0.821 nan 8.310 nan 0.000 0.542 329 Q N 0.531 120.372 119.800 0.070 0.000 2.124 329 Q HA -0.200 4.138 4.340 -0.002 0.000 0.202 329 Q C 0.960 177.004 176.000 0.073 0.000 0.977 329 Q CA 1.972 57.814 55.803 0.065 0.000 0.850 329 Q CB -0.254 28.513 28.738 0.049 0.000 0.901 329 Q HN 0.831 nan 8.270 nan 0.000 0.429 330 D N 0.047 120.491 120.400 0.072 0.000 2.117 330 D HA -0.129 4.510 4.640 -0.002 0.000 0.198 330 D C 1.724 178.088 176.300 0.108 0.000 0.982 330 D CA 1.260 55.306 54.000 0.077 0.000 0.828 330 D CB -0.197 40.640 40.800 0.062 0.000 0.967 330 D HN 0.366 nan 8.370 nan 0.000 0.464 331 A N 0.876 123.770 122.820 0.124 0.000 1.883 331 A HA -0.151 4.168 4.320 -0.002 0.000 0.217 331 A C 2.574 180.318 177.584 0.267 0.000 1.186 331 A CA 1.405 53.560 52.037 0.197 0.000 0.624 331 A CB -0.800 18.300 19.000 0.167 0.000 0.822 331 A HN 0.148 nan 8.150 nan 0.000 0.444 332 V N 0.942 120.967 119.914 0.184 0.000 2.358 332 V HA -0.230 3.889 4.120 -0.002 0.000 0.246 332 V C 2.215 178.359 176.094 0.084 0.000 1.047 332 V CA 2.049 64.421 62.300 0.120 0.000 1.035 332 V CB -0.945 30.929 31.823 0.084 0.000 0.658 332 V HN 0.547 nan 8.190 nan 0.000 0.452 333 N N -0.124 118.628 118.700 0.088 0.000 2.244 333 N HA -0.131 4.608 4.740 -0.002 0.000 0.183 333 N C 1.780 177.347 175.510 0.095 0.000 1.016 333 N CA 1.737 54.832 53.050 0.076 0.000 0.866 333 N CB -0.347 38.179 38.487 0.066 0.000 0.980 333 N HN 0.593 nan 8.380 nan 0.000 0.430 334 M N 0.365 120.039 119.600 0.124 0.000 2.059 334 M HA -0.099 4.379 4.480 -0.002 0.000 0.259 334 M C 2.045 178.448 176.300 0.172 0.000 1.072 334 M CA 1.497 56.889 55.300 0.154 0.000 1.117 334 M CB -0.338 32.369 32.600 0.178 0.000 1.320 334 M HN -0.079 nan 8.290 nan 0.000 0.408 335 V N 0.851 120.852 119.914 0.146 0.000 2.407 335 V HA -0.251 3.868 4.120 -0.002 0.000 0.248 335 V C 2.318 178.446 176.094 0.057 0.000 1.055 335 V CA 2.047 64.366 62.300 0.032 0.000 1.049 335 V CB -0.613 30.987 31.823 -0.373 0.000 0.662 335 V HN 0.577 nan 8.190 nan 0.000 0.455 336 R N -0.127 120.400 120.500 0.045 0.000 2.120 336 R HA -0.073 4.266 4.340 -0.002 0.000 0.234 336 R C 2.328 178.689 176.300 0.100 0.000 1.123 336 R CA 1.321 57.459 56.100 0.062 0.000 0.975 336 R CB -0.783 29.544 30.300 0.045 0.000 0.866 336 R HN 0.632 nan 8.270 nan 0.000 0.446 337 G N -0.167 108.700 108.800 0.111 0.000 2.408 337 G HA2 -0.307 3.651 3.960 -0.002 0.000 0.217 337 G HA3 -0.307 3.651 3.960 -0.002 0.000 0.217 337 G C 1.187 176.153 174.900 0.111 0.000 1.150 337 G CA 0.373 45.533 45.100 0.100 0.000 0.776 337 G HN 0.309 nan 8.290 nan 0.000 0.542 338 Y N 1.237 121.578 120.300 0.068 0.000 2.145 338 Y HA -0.057 4.492 4.550 -0.002 0.000 0.286 338 Y C 2.607 178.565 175.900 0.097 0.000 1.145 338 Y CA 1.409 59.560 58.100 0.085 0.000 1.148 338 Y CB -0.166 38.361 38.460 0.112 0.000 0.981 338 Y HN 0.166 nan 8.280 nan 0.000 0.507 339 I N -1.146 119.627 120.570 0.339 0.000 2.226 339 I HA -0.339 3.830 4.170 -0.002 0.000 0.245 339 I C 2.751 179.004 176.117 0.226 0.000 1.100 339 I CA 1.667 63.198 61.300 0.384 0.000 1.374 339 I CB -0.642 37.524 38.000 0.278 0.000 1.057 339 I HN 0.169 nan 8.210 nan 0.000 0.413 340 S N 0.375 116.154 115.700 0.131 0.000 2.368 340 S HA -0.192 4.277 4.470 -0.002 0.000 0.225 340 S C 1.616 176.224 174.600 0.014 0.000 1.030 340 S CA 1.779 60.033 58.200 0.090 0.000 0.999 340 S CB -0.216 63.025 63.200 0.067 0.000 0.844 340 S HN 0.402 nan 8.310 nan 0.000 0.459 341 D N 1.016 121.374 120.400 -0.071 0.000 2.162 341 D HA 0.053 4.691 4.640 -0.002 0.000 0.203 341 D C 1.578 177.725 176.300 -0.256 0.000 0.967 341 D CA 0.752 54.665 54.000 -0.145 0.000 0.840 341 D CB -0.403 40.292 40.800 -0.175 0.000 0.972 341 D HN 0.407 nan 8.370 nan 0.000 0.482 342 N N -0.841 117.599 118.700 -0.434 0.000 2.325 342 N HA 0.053 4.792 4.740 -0.002 0.000 0.182 342 N C 0.597 175.565 175.510 -0.903 0.000 1.088 342 N CA 0.325 52.951 53.050 -0.706 0.000 0.879 342 N CB 0.530 38.371 38.487 -1.077 0.000 0.983 342 N HN 0.163 nan 8.380 nan 0.000 0.471 343 F N -0.217 119.667 119.950 -0.110 0.000 2.577 343 F HA 0.369 4.894 4.527 -0.002 0.000 0.282 343 F C 1.275 177.099 175.800 0.041 0.000 0.957 343 F CA 0.389 58.273 58.000 -0.192 0.000 1.168 343 F CB 0.369 39.139 39.000 -0.385 0.000 0.958 343 F HN -0.067 nan 8.300 nan 0.000 0.702 344 G N 0.597 109.571 108.800 0.290 0.000 2.515 344 G HA2 -0.114 3.844 3.960 -0.002 0.000 0.686 344 G HA3 -0.114 3.844 3.960 -0.002 0.000 0.686 344 G C 0.104 175.197 174.900 0.320 0.000 1.274 344 G CA -0.309 44.966 45.100 0.291 0.000 0.874 344 G HN 0.111 nan 8.290 nan 0.000 0.631 345 K N 0.320 120.830 120.400 0.182 0.000 2.089 345 K HA -0.086 4.233 4.320 -0.002 0.000 0.210 345 K C 2.257 178.906 176.600 0.082 0.000 1.048 345 K CA 2.606 58.959 56.287 0.110 0.000 0.926 345 K CB -0.265 32.265 32.500 0.049 0.000 0.714 345 K HN 0.513 nan 8.250 nan 0.000 0.448 346 K N -1.077 119.356 120.400 0.055 0.000 2.280 346 K HA -0.137 4.182 4.320 -0.002 0.000 0.202 346 K C 1.434 177.971 176.600 -0.104 0.000 1.047 346 K CA 1.304 57.479 56.287 -0.186 0.000 0.942 346 K CB -0.087 32.167 32.500 -0.409 0.000 0.739 346 K HN 0.287 nan 8.250 nan 0.000 0.457 347 Y N -0.126 120.352 120.300 0.297 0.000 2.478 347 Y HA 0.103 4.652 4.550 -0.001 0.000 0.261 347 Y C 0.469 176.463 175.900 0.157 0.000 1.127 347 Y CA -0.482 57.786 58.100 0.281 0.000 1.288 347 Y CB 0.378 38.958 38.460 0.200 0.000 1.084 347 Y HN -0.077 nan 8.280 nan 0.000 0.530 348 L N 3.267 124.626 121.223 0.228 0.000 2.283 348 L HA 0.408 4.747 4.340 -0.002 0.000 0.287 348 L C -2.549 174.367 176.870 0.076 0.000 1.073 348 L CA -2.408 52.515 54.840 0.140 0.000 0.822 348 L CB 0.300 42.430 42.059 0.119 0.000 1.186 348 L HN -0.176 nan 8.230 nan 0.000 0.436 349 P HA 0.016 nan 4.420 nan 0.000 0.270 349 P C 0.470 177.776 177.300 0.011 0.000 1.223 349 P CA -0.111 63.004 63.100 0.026 0.000 0.785 349 P CB 0.613 32.321 31.700 0.012 0.000 0.923 350 E N 0.513 120.710 120.200 -0.004 0.000 2.023 350 E HA -0.111 4.237 4.350 -0.002 0.000 0.196 350 E C -0.184 176.412 176.600 -0.006 0.000 1.003 350 E CA 1.281 57.676 56.400 -0.008 0.000 0.809 350 E CB 0.029 29.720 29.700 -0.016 0.000 0.755 350 E HN 0.408 nan 8.360 nan 0.000 0.449 351 S N 0.752 116.443 115.700 -0.015 0.000 2.578 351 S HA 0.434 4.903 4.470 -0.002 0.000 0.301 351 S C -2.534 172.049 174.600 -0.028 0.000 1.091 351 S CA -1.345 56.844 58.200 -0.019 0.000 1.032 351 S CB 1.792 64.977 63.200 -0.026 0.000 1.064 351 S HN 0.059 nan 8.310 nan 0.000 0.508 352 P HA 0.151 nan 4.420 nan 0.000 0.268 352 P C -0.675 176.579 177.300 -0.075 0.000 1.204 352 P CA -0.224 62.856 63.100 -0.032 0.000 0.768 352 P CB 0.263 31.956 31.700 -0.011 0.000 0.842 353 N N 2.790 121.426 118.700 -0.107 0.000 2.483 353 N HA 0.034 4.773 4.740 -0.002 0.000 0.264 353 N C 0.002 175.326 175.510 -0.310 0.000 1.197 353 N CA 0.366 53.262 53.050 -0.257 0.000 0.927 353 N CB 0.151 38.452 38.487 -0.311 0.000 1.065 353 N HN 0.368 nan 8.380 nan 0.000 0.461 354 Q N 2.571 122.138 119.800 -0.388 0.000 2.357 354 Q HA 0.268 4.606 4.340 -0.002 0.000 0.266 354 Q C -1.236 174.549 176.000 -0.359 0.000 1.021 354 Q CA -0.485 55.165 55.803 -0.254 0.000 0.784 354 Q CB 0.706 29.366 28.738 -0.130 0.000 1.243 354 Q HN 0.479 nan 8.270 nan 0.000 0.465 355 Y N 0.614 120.901 120.300 -0.021 0.000 2.330 355 Y HA 0.661 5.210 4.550 -0.001 0.000 0.336 355 Y C 0.428 176.322 175.900 -0.012 0.000 1.036 355 Y CA -0.512 57.573 58.100 -0.025 0.000 1.125 355 Y CB 1.756 40.196 38.460 -0.035 0.000 1.194 355 Y HN 0.607 nan 8.280 nan 0.000 0.469 364 A N -0.288 122.470 122.820 -0.102 0.000 2.680 364 A HA 0.250 4.568 4.320 -0.002 0.000 0.183 364 A C -0.044 177.618 177.584 0.129 0.000 1.506 364 A CA -0.201 51.840 52.037 0.006 0.000 1.119 364 A CB -0.263 18.742 19.000 0.008 0.000 1.424 364 A HN 0.436 nan 8.150 nan 0.000 0.540 365 H N -0.050 119.032 119.070 0.019 0.000 2.408 365 H HA 0.499 5.053 4.556 -0.002 0.000 0.352 365 H C -0.172 175.184 175.328 0.047 0.000 1.607 365 H CA -0.003 56.065 56.048 0.033 0.000 1.445 365 H CB 0.551 30.338 29.762 0.041 0.000 1.664 365 H HN 0.373 nan 8.280 nan 0.000 0.605 366 E N -0.727 119.593 120.200 0.200 0.000 2.410 366 E HA 0.513 4.862 4.350 -0.002 0.000 0.269 366 E C -1.058 175.607 176.600 0.107 0.000 0.937 366 E CA -1.090 55.386 56.400 0.127 0.000 0.793 366 E CB 2.424 32.180 29.700 0.095 0.000 1.314 366 E HN 0.642 nan 8.360 nan 0.000 0.447 367 A N 1.120 123.986 122.820 0.076 0.000 2.296 367 A HA 0.373 4.692 4.320 -0.002 0.000 0.264 367 A C -0.029 177.579 177.584 0.039 0.000 1.097 367 A CA -0.216 51.856 52.037 0.060 0.000 0.811 367 A CB 0.106 19.130 19.000 0.040 0.000 1.072 367 A HN 0.515 nan 8.150 nan 0.000 0.495 368 I N 1.174 121.782 120.570 0.062 0.000 2.363 368 I HA 0.340 4.509 4.170 -0.002 0.000 0.292 368 I C 0.660 176.783 176.117 0.009 0.000 1.075 368 I CA 0.220 61.555 61.300 0.059 0.000 1.333 368 I CB -0.011 38.050 38.000 0.101 0.000 1.415 368 I HN 0.809 nan 8.210 nan 0.000 0.502 369 R N 7.265 127.701 120.500 -0.108 0.000 2.764 369 R HA 0.655 4.994 4.340 -0.002 0.000 0.270 369 R C -3.166 172.967 176.300 -0.279 0.000 1.014 369 R CA -1.906 53.971 56.100 -0.371 0.000 0.904 369 R CB 1.445 31.213 30.300 -0.887 0.000 1.236 369 R HN 0.100 nan 8.270 nan 0.000 0.466 370 P HA 0.097 nan 4.420 nan 0.000 0.274 370 P C -0.222 177.065 177.300 -0.022 0.000 1.231 370 P CA -0.328 62.759 63.100 -0.022 0.000 0.790 370 P CB 1.429 33.157 31.700 0.047 0.000 0.951 371 S N -0.235 115.557 115.700 0.153 0.000 2.387 371 S HA -0.054 4.415 4.470 -0.002 0.000 0.226 371 S C 0.697 175.366 174.600 0.115 0.000 1.026 371 S CA 1.175 59.437 58.200 0.103 0.000 0.972 371 S CB -0.289 62.991 63.200 0.133 0.000 0.814 371 S HN 0.602 nan 8.310 nan 0.000 0.477 372 D N 0.563 121.083 120.400 0.200 0.000 2.542 372 D HA 0.282 4.921 4.640 -0.002 0.000 0.252 372 D C 0.620 177.100 176.300 0.300 0.000 1.222 372 D CA -0.309 53.818 54.000 0.211 0.000 0.895 372 D CB 1.760 42.676 40.800 0.194 0.000 1.207 372 D HN -0.103 nan 8.370 nan 0.000 0.558 373 V N 3.632 123.724 119.914 0.298 0.000 2.867 373 V HA -0.146 3.972 4.120 -0.002 0.000 0.260 373 V C 1.819 178.175 176.094 0.435 0.000 1.099 373 V CA 1.063 63.575 62.300 0.353 0.000 1.122 373 V CB -0.438 31.515 31.823 0.217 0.000 0.708 373 V HN 0.579 nan 8.190 nan 0.000 0.490 374 N N -0.068 118.855 118.700 0.372 0.000 2.398 374 N HA 0.047 4.786 4.740 -0.002 0.000 0.188 374 N C 0.284 175.948 175.510 0.257 0.000 1.122 374 N CA 0.249 53.526 53.050 0.378 0.000 0.866 374 N CB 0.818 39.493 38.487 0.313 0.000 0.970 374 N HN 0.325 nan 8.380 nan 0.000 0.462 375 V N 2.971 123.028 119.914 0.240 0.000 2.364 375 V HA 0.212 4.331 4.120 -0.002 0.000 0.272 375 V C 0.364 176.483 176.094 0.041 0.000 1.036 375 V CA -0.258 62.098 62.300 0.094 0.000 0.880 375 V CB 1.288 33.143 31.823 0.055 0.000 0.991 375 V HN 0.074 nan 8.190 nan 0.000 0.460 376 M N 3.119 122.654 119.600 -0.109 0.000 2.359 376 M HA 0.419 4.898 4.480 -0.002 0.000 0.322 376 M C 1.429 177.577 176.300 -0.252 0.000 1.166 376 M CA -0.341 54.814 55.300 -0.241 0.000 1.067 376 M CB 1.027 33.482 32.600 -0.241 0.000 1.523 376 M HN 0.664 nan 8.290 nan 0.000 0.467 377 A N 1.881 124.604 122.820 -0.162 0.000 1.917 377 A HA -0.188 4.131 4.320 -0.002 0.000 0.219 377 A C 1.698 179.167 177.584 -0.192 0.000 1.182 377 A CA 2.035 54.006 52.037 -0.109 0.000 0.633 377 A CB -0.600 18.429 19.000 0.048 0.000 0.819 377 A HN 0.877 nan 8.150 nan 0.000 0.448 378 E N 0.320 120.428 120.200 -0.153 0.000 2.338 378 E HA -0.038 4.311 4.350 -0.002 0.000 0.197 378 E C 1.742 178.259 176.600 -0.138 0.000 1.007 378 E CA 1.139 57.467 56.400 -0.121 0.000 0.849 378 E CB -0.150 29.495 29.700 -0.092 0.000 0.774 378 E HN 0.549 nan 8.360 nan 0.000 0.506 379 S N 0.072 115.660 115.700 -0.188 0.000 2.556 379 S HA 0.171 4.639 4.470 -0.002 0.000 0.216 379 S C 0.511 174.964 174.600 -0.246 0.000 0.970 379 S CA -0.244 57.852 58.200 -0.174 0.000 0.912 379 S CB 0.085 63.199 63.200 -0.143 0.000 0.790 379 S HN 0.149 nan 8.310 nan 0.000 0.504 380 L N 2.533 123.530 121.223 -0.376 0.000 2.455 380 L HA 0.127 4.465 4.340 -0.002 0.000 0.272 380 L C 1.547 178.320 176.870 -0.162 0.000 1.174 380 L CA -0.159 54.380 54.840 -0.502 0.000 0.869 380 L CB 0.412 42.084 42.059 -0.645 0.000 1.130 380 L HN 0.153 nan 8.230 nan 0.000 0.474 381 K N 2.569 122.980 120.400 0.018 0.000 1.968 381 K HA -0.174 4.145 4.320 -0.002 0.000 0.222 381 K C 0.519 177.147 176.600 0.046 0.000 1.043 381 K CA 2.018 58.345 56.287 0.066 0.000 0.991 381 K CB 0.100 32.674 32.500 0.124 0.000 0.744 381 K HN 0.847 nan 8.250 nan 0.000 0.445 382 D N 0.675 121.124 120.400 0.081 0.000 3.133 382 D HA 0.137 4.776 4.640 -0.002 0.000 0.288 382 D C -0.497 175.835 176.300 0.054 0.000 1.346 382 D CA -0.053 53.975 54.000 0.045 0.000 0.934 382 D CB 0.266 41.081 40.800 0.026 0.000 1.042 382 D HN 0.059 nan 8.370 nan 0.000 0.506 383 M N 1.437 121.065 119.600 0.046 0.000 2.311 383 M HA 0.224 4.702 4.480 -0.002 0.000 0.325 383 M C 0.366 176.674 176.300 0.014 0.000 1.061 383 M CA -0.618 54.707 55.300 0.042 0.000 0.957 383 M CB 2.155 34.785 32.600 0.049 0.000 1.646 383 M HN 0.142 nan 8.290 nan 0.000 0.434 384 E N 2.178 122.385 120.200 0.012 0.000 2.422 384 E HA 0.202 4.551 4.350 -0.002 0.000 0.260 384 E C 0.635 177.243 176.600 0.013 0.000 1.108 384 E CA 0.154 56.556 56.400 0.004 0.000 0.943 384 E CB 0.424 30.119 29.700 -0.009 0.000 0.961 384 E HN 0.708 nan 8.360 nan 0.000 0.443 385 A N 2.703 125.535 122.820 0.019 0.000 1.915 385 A HA -0.300 4.019 4.320 -0.002 0.000 0.220 385 A C 1.617 179.251 177.584 0.083 0.000 1.198 385 A CA 2.347 54.409 52.037 0.042 0.000 0.647 385 A CB -0.684 18.342 19.000 0.045 0.000 0.825 385 A HN 0.684 nan 8.150 nan 0.000 0.456 386 D N -0.406 120.036 120.400 0.069 0.000 2.144 386 D HA 0.019 4.658 4.640 -0.002 0.000 0.200 386 D C 2.170 178.528 176.300 0.098 0.000 0.978 386 D CA 1.429 55.494 54.000 0.109 0.000 0.833 386 D CB -0.427 40.279 40.800 -0.157 0.000 0.961 386 D HN 0.468 nan 8.370 nan 0.000 0.470 387 A N 0.416 123.257 122.820 0.035 0.000 2.015 387 A HA -0.191 4.128 4.320 -0.002 0.000 0.219 387 A C 2.071 179.734 177.584 0.133 0.000 1.163 387 A CA 1.184 53.264 52.037 0.071 0.000 0.646 387 A CB -0.417 18.613 19.000 0.050 0.000 0.806 387 A HN 0.202 nan 8.150 nan 0.000 0.448 388 Q N -0.535 119.326 119.800 0.102 0.000 2.083 388 Q HA -0.079 4.259 4.340 -0.002 0.000 0.198 388 Q C 1.994 178.099 176.000 0.175 0.000 0.969 388 Q CA 1.278 57.138 55.803 0.094 0.000 0.838 388 Q CB -0.121 28.633 28.738 0.027 0.000 0.900 388 Q HN 0.579 nan 8.270 nan 0.000 0.436 389 K N 0.366 120.880 120.400 0.190 0.000 2.147 389 K HA -0.151 4.168 4.320 -0.002 0.000 0.205 389 K C 2.022 178.765 176.600 0.240 0.000 1.049 389 K CA 0.710 57.118 56.287 0.203 0.000 0.936 389 K CB -0.077 32.559 32.500 0.226 0.000 0.722 389 K HN 0.090 nan 8.250 nan 0.000 0.446 390 L N 0.307 121.718 121.223 0.314 0.000 2.056 390 L HA -0.174 4.165 4.340 -0.002 0.000 0.207 390 L C 2.126 179.140 176.870 0.239 0.000 1.078 390 L CA 1.585 56.594 54.840 0.281 0.000 0.749 390 L CB -0.680 41.541 42.059 0.270 0.000 0.901 390 L HN 0.142 nan 8.230 nan 0.000 0.433 391 Y N 0.163 120.548 120.300 0.141 0.000 2.145 391 Y HA -0.316 4.233 4.550 -0.002 0.000 0.286 391 Y C 2.823 178.835 175.900 0.187 0.000 1.145 391 Y CA 2.345 60.529 58.100 0.141 0.000 1.148 391 Y CB -0.356 38.140 38.460 0.061 0.000 0.981 391 Y HN 0.428 nan 8.280 nan 0.000 0.507 392 Q N -0.038 119.915 119.800 0.255 0.000 2.077 392 Q HA -0.282 4.056 4.340 -0.002 0.000 0.206 392 Q C 2.313 178.442 176.000 0.215 0.000 0.989 392 Q CA 2.247 58.156 55.803 0.178 0.000 0.853 392 Q CB -0.477 28.340 28.738 0.131 0.000 0.907 392 Q HN 0.614 nan 8.270 nan 0.000 0.418 393 L N 0.472 121.815 121.223 0.200 0.000 2.042 393 L HA -0.191 4.148 4.340 -0.002 0.000 0.210 393 L C 2.140 179.233 176.870 0.372 0.000 1.076 393 L CA 1.648 56.636 54.840 0.246 0.000 0.749 393 L CB -0.275 41.888 42.059 0.173 0.000 0.893 393 L HN 0.338 nan 8.230 nan 0.000 0.432 394 I N -2.052 118.698 120.570 0.299 0.000 2.252 394 I HA -0.296 3.872 4.170 -0.002 0.000 0.245 394 I C 2.219 178.431 176.117 0.158 0.000 1.102 394 I CA 1.586 63.081 61.300 0.325 0.000 1.385 394 I CB -0.405 37.674 38.000 0.131 0.000 1.064 394 I HN 0.508 nan 8.210 nan 0.000 0.414 395 W N 2.204 123.400 121.300 -0.173 0.000 2.355 395 W HA -0.173 4.486 4.660 -0.002 0.000 0.309 395 W C 2.685 179.205 176.519 0.002 0.000 1.206 395 W CA 1.363 58.616 57.345 -0.154 0.000 1.284 395 W CB -0.060 29.225 29.460 -0.293 0.000 1.145 395 W HN -0.114 nan 8.180 nan 0.000 0.502 396 R N -0.256 120.469 120.500 0.375 0.000 2.075 396 R HA -0.198 4.141 4.340 -0.002 0.000 0.232 396 R C 2.063 178.339 176.300 -0.039 0.000 1.126 396 R CA 1.677 57.898 56.100 0.203 0.000 0.963 396 R CB -0.896 29.595 30.300 0.319 0.000 0.858 396 R HN 0.238 nan 8.270 nan 0.000 0.435 397 Q N 0.670 120.430 119.800 -0.065 0.000 2.079 397 Q HA -0.155 4.184 4.340 -0.002 0.000 0.200 397 Q C 1.728 177.539 176.000 -0.314 0.000 0.974 397 Q CA 1.427 57.040 55.803 -0.316 0.000 0.840 397 Q CB -0.318 27.909 28.738 -0.853 0.000 0.898 397 Q HN 0.267 nan 8.270 nan 0.000 0.430 398 F N -0.423 119.297 119.950 -0.385 0.000 2.075 398 F HA -0.149 4.377 4.527 -0.002 0.000 0.297 398 F C 1.836 177.419 175.800 -0.362 0.000 1.113 398 F CA 1.487 59.271 58.000 -0.360 0.000 1.218 398 F CB -0.728 38.075 39.000 -0.328 0.000 0.984 398 F HN -0.029 nan 8.300 nan 0.000 0.472 399 V N 0.790 120.249 119.914 -0.758 0.000 2.295 399 V HA -0.290 3.829 4.120 -0.002 0.000 0.246 399 V C 2.811 178.625 176.094 -0.466 0.000 1.049 399 V CA 1.871 63.684 62.300 -0.812 0.000 1.024 399 V CB -1.675 29.581 31.823 -0.944 0.000 0.648 399 V HN 0.505 nan 8.190 nan 0.000 0.447 400 A N 0.205 122.839 122.820 -0.310 0.000 1.940 400 A HA -0.304 4.015 4.320 -0.002 0.000 0.219 400 A C 2.435 179.927 177.584 -0.154 0.000 1.176 400 A CA 2.147 54.120 52.037 -0.107 0.000 0.631 400 A CB -1.217 17.825 19.000 0.069 0.000 0.814 400 A HN 0.833 nan 8.150 nan 0.000 0.446 401 C N -1.785 117.357 119.300 -0.263 0.000 2.419 401 C HA -0.029 4.430 4.460 -0.002 0.000 0.283 401 C C 1.742 176.713 174.990 -0.031 0.000 1.373 401 C CA 1.148 60.055 59.018 -0.185 0.000 1.781 401 C CB -1.047 26.508 27.740 -0.308 0.000 1.886 401 C HN 0.543 nan 8.230 nan 0.000 0.520 402 Q N 0.178 119.883 119.800 -0.158 0.000 2.188 402 Q HA 0.447 4.785 4.340 -0.002 0.000 0.212 402 Q C 0.150 176.122 176.000 -0.046 0.000 0.846 402 Q CA 0.276 56.013 55.803 -0.110 0.000 0.989 402 Q CB 0.304 28.909 28.738 -0.223 0.000 1.114 402 Q HN 0.761 nan 8.270 nan 0.000 0.488 403 M N 0.277 119.874 119.600 -0.005 0.000 2.654 403 M HA 0.270 4.749 4.480 -0.002 0.000 0.310 403 M C 0.476 176.861 176.300 0.141 0.000 1.211 403 M CA -0.602 54.751 55.300 0.089 0.000 0.947 403 M CB 1.631 34.289 32.600 0.097 0.000 1.647 403 M HN -0.059 nan 8.290 nan 0.000 0.481 404 T N -0.761 113.908 114.554 0.192 0.000 2.860 404 T HA 0.335 4.684 4.350 -0.002 0.000 0.299 404 T C -2.620 172.243 174.700 0.272 0.000 1.045 404 T CA -1.425 60.792 62.100 0.196 0.000 1.071 404 T CB -0.001 68.996 68.868 0.215 0.000 0.985 404 T HN 0.260 nan 8.240 nan 0.000 0.537 405 P HA 0.337 nan 4.420 nan 0.000 0.269 405 P C -0.673 176.789 177.300 0.270 0.000 1.215 405 P CA -0.304 62.991 63.100 0.325 0.000 0.780 405 P CB 0.218 32.041 31.700 0.205 0.000 0.898 406 A N 2.870 125.836 122.820 0.242 0.000 2.354 406 A HA 0.369 4.688 4.320 -0.002 0.000 0.269 406 A C -0.127 177.429 177.584 -0.046 0.000 1.109 406 A CA -0.145 51.827 52.037 -0.109 0.000 0.800 406 A CB 0.017 18.840 19.000 -0.294 0.000 1.045 406 A HN 0.431 nan 8.150 nan 0.000 0.489 407 K N 1.215 121.510 120.400 -0.176 0.000 2.274 407 K HA 0.570 4.889 4.320 -0.002 0.000 0.262 407 K C -1.751 174.705 176.600 -0.239 0.000 0.961 407 K CA -0.106 56.146 56.287 -0.057 0.000 0.833 407 K CB 1.556 34.090 32.500 0.056 0.000 1.102 407 K HN 0.662 nan 8.250 nan 0.000 0.436 408 Y N 0.094 120.422 120.300 0.047 0.000 2.536 408 Y HA 0.290 4.838 4.550 -0.003 0.000 0.347 408 Y C -0.325 175.593 175.900 0.029 0.000 1.000 408 Y CA -1.224 56.894 58.100 0.031 0.000 1.051 408 Y CB 1.531 40.004 38.460 0.023 0.000 1.259 408 Y HN 0.437 nan 8.280 nan 0.000 0.468 409 D N 1.346 121.860 120.400 0.190 0.000 2.412 409 D HA 0.267 4.906 4.640 -0.002 0.000 0.224 409 D C -0.813 175.550 176.300 0.104 0.000 1.093 409 D CA -0.123 53.944 54.000 0.112 0.000 0.850 409 D CB 1.447 42.291 40.800 0.073 0.000 1.046 409 D HN 0.366 nan 8.370 nan 0.000 0.507 410 S N 1.091 116.840 115.700 0.082 0.000 2.537 410 S HA 0.474 4.942 4.470 -0.002 0.000 0.275 410 S C 0.244 174.866 174.600 0.037 0.000 1.272 410 S CA -0.369 57.860 58.200 0.048 0.000 1.050 410 S CB 1.241 64.458 63.200 0.028 0.000 0.961 410 S HN 0.265 nan 8.310 nan 0.000 0.496 411 T N 2.586 117.157 114.554 0.029 0.000 2.841 411 T HA 0.529 4.878 4.350 -0.002 0.000 0.283 411 T C -0.585 174.128 174.700 0.022 0.000 1.000 411 T CA -0.553 61.562 62.100 0.026 0.000 0.977 411 T CB 1.593 70.477 68.868 0.026 0.000 0.979 411 T HN 0.437 nan 8.240 nan 0.000 0.446 412 T N 3.793 118.360 114.554 0.021 0.000 2.963 412 T HA 0.431 4.780 4.350 -0.002 0.000 0.328 412 T C -0.339 174.376 174.700 0.024 0.000 1.048 412 T CA -0.517 61.597 62.100 0.022 0.000 1.033 412 T CB 0.181 69.061 68.868 0.021 0.000 1.010 412 T HN 0.347 nan 8.240 nan 0.000 0.469 413 L N 3.091 124.330 121.223 0.028 0.000 2.276 413 L HA 0.493 4.831 4.340 -0.002 0.000 0.286 413 L C 0.441 177.333 176.870 0.036 0.000 1.061 413 L CA -0.521 54.337 54.840 0.030 0.000 0.807 413 L CB 1.115 43.194 42.059 0.032 0.000 1.177 413 L HN 0.482 nan 8.230 nan 0.000 0.429 414 T N 3.004 117.576 114.554 0.031 0.000 2.770 414 T HA 0.460 4.809 4.350 -0.002 0.000 0.283 414 T C -0.159 174.564 174.700 0.038 0.000 0.988 414 T CA -0.332 61.787 62.100 0.032 0.000 0.957 414 T CB 1.626 70.500 68.868 0.009 0.000 0.930 414 T HN 0.158 nan 8.240 nan 0.000 0.443 415 V N 2.722 122.671 119.914 0.058 0.000 2.547 415 V HA 0.798 4.917 4.120 -0.002 0.000 0.299 415 V C 0.682 176.804 176.094 0.047 0.000 1.040 415 V CA -0.716 61.627 62.300 0.072 0.000 0.913 415 V CB 2.007 33.909 31.823 0.131 0.000 0.992 415 V HN 0.981 nan 8.190 nan 0.000 0.449 416 G N 2.327 111.138 108.800 0.018 0.000 2.372 416 G HA2 0.681 4.640 3.960 -0.002 0.000 0.323 416 G HA3 0.681 4.640 3.960 -0.002 0.000 0.323 416 G C -0.632 174.195 174.900 -0.122 0.000 1.152 416 G CA -0.285 44.797 45.100 -0.029 0.000 0.906 416 G HN 1.164 nan 8.290 nan 0.000 0.460 417 A N 2.000 124.707 122.820 -0.189 0.000 2.745 417 A HA 0.777 5.095 4.320 -0.002 0.000 0.301 417 A C 0.822 178.317 177.584 -0.148 0.000 1.188 417 A CA 0.542 52.313 52.037 -0.443 0.000 0.746 417 A CB 0.237 18.570 19.000 -1.111 0.000 1.207 417 A HN 2.537 nan 8.150 nan 0.000 0.432 418 G N 1.731 110.476 108.800 -0.091 0.000 2.583 418 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.292 418 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.292 418 G C 0.317 175.226 174.900 0.014 0.000 1.203 418 G CA 0.584 45.687 45.100 0.005 0.000 0.987 418 G HN 0.639 nan 8.290 nan 0.000 0.554 419 D N 1.009 121.413 120.400 0.007 0.000 2.325 419 D HA 0.325 4.964 4.640 -0.002 0.000 0.234 419 D C 0.265 176.344 176.300 -0.368 0.000 1.122 419 D CA 0.505 54.394 54.000 -0.186 0.000 0.850 419 D CB -0.070 40.563 40.800 -0.278 0.000 0.921 419 D HN 0.135 nan 8.370 nan 0.000 0.513 420 F N 0.263 120.143 119.950 -0.117 0.000 2.541 420 F HA 0.434 4.960 4.527 -0.002 0.000 0.331 420 F C 0.744 176.489 175.800 -0.091 0.000 1.057 420 F CA -1.051 56.874 58.000 -0.124 0.000 0.975 420 F CB 1.553 40.425 39.000 -0.213 0.000 1.246 420 F HN -0.423 nan 8.300 nan 0.000 0.484 421 R N 1.760 122.355 120.500 0.158 0.000 2.532 421 R HA 0.721 5.060 4.340 -0.002 0.000 0.297 421 R C -2.178 174.209 176.300 0.146 0.000 0.984 421 R CA -0.633 55.531 56.100 0.107 0.000 0.884 421 R CB 1.229 31.568 30.300 0.066 0.000 1.182 421 R HN 0.623 nan 8.270 nan 0.000 0.442 422 L N 2.748 124.041 121.223 0.115 0.000 2.333 422 L HA 0.623 4.961 4.340 -0.002 0.000 0.269 422 L C -0.569 176.367 176.870 0.110 0.000 1.010 422 L CA -0.796 54.119 54.840 0.125 0.000 0.818 422 L CB 1.685 43.828 42.059 0.139 0.000 1.306 422 L HN 0.479 nan 8.230 nan 0.000 0.430 423 K N 0.821 121.286 120.400 0.108 0.000 2.328 423 K HA 0.934 5.253 4.320 -0.002 0.000 0.246 423 K C -1.530 175.111 176.600 0.069 0.000 0.955 423 K CA -0.484 55.854 56.287 0.086 0.000 0.817 423 K CB 2.274 34.831 32.500 0.095 0.000 1.208 423 K HN 0.665 nan 8.250 nan 0.000 0.432 424 A N 2.969 125.821 122.820 0.053 0.000 2.442 424 A HA 0.626 4.945 4.320 -0.002 0.000 0.284 424 A C -1.198 176.405 177.584 0.032 0.000 1.058 424 A CA -0.733 51.329 52.037 0.041 0.000 0.738 424 A CB 0.889 19.911 19.000 0.037 0.000 1.242 424 A HN 0.646 nan 8.150 nan 0.000 0.421 425 R N 0.774 121.290 120.500 0.027 0.000 2.664 425 R HA 0.800 5.139 4.340 -0.002 0.000 0.286 425 R C 0.038 176.346 176.300 0.013 0.000 0.967 425 R CA -0.301 55.810 56.100 0.018 0.000 0.933 425 R CB 2.471 32.779 30.300 0.013 0.000 1.146 425 R HN 1.069 nan 8.270 nan 0.000 0.468 426 G N 1.097 109.903 108.800 0.010 0.000 2.632 426 G HA2 0.496 4.455 3.960 -0.002 0.000 0.292 426 G HA3 0.496 4.455 3.960 -0.002 0.000 0.292 426 G C -1.771 173.140 174.900 0.017 0.000 1.465 426 G CA -0.938 44.169 45.100 0.012 0.000 0.824 426 G HN 0.620 nan 8.290 nan 0.000 0.509 427 R N -0.631 119.886 120.500 0.028 0.000 2.643 427 R HA 0.735 5.074 4.340 -0.002 0.000 0.269 427 R C -1.205 175.161 176.300 0.111 0.000 1.037 427 R CA -1.069 55.069 56.100 0.063 0.000 0.894 427 R CB 1.703 32.019 30.300 0.026 0.000 1.238 427 R HN 1.046 nan 8.270 nan 0.000 0.459 428 I N 0.075 120.731 120.570 0.142 0.000 2.465 428 I HA 0.444 4.612 4.170 -0.002 0.000 0.291 428 I C -0.798 175.411 176.117 0.153 0.000 1.014 428 I CA -1.511 59.865 61.300 0.128 0.000 1.093 428 I CB 1.924 39.965 38.000 0.069 0.000 1.267 428 I HN 0.631 nan 8.210 nan 0.000 0.431 429 L N 6.656 127.941 121.223 0.103 0.000 2.477 429 L HA 0.278 4.617 4.340 -0.002 0.000 0.272 429 L C 1.057 177.864 176.870 -0.104 0.000 1.157 429 L CA 0.608 55.374 54.840 -0.122 0.000 0.889 429 L CB 0.172 42.131 42.059 -0.167 0.000 1.158 429 L HN 0.682 nan 8.230 nan 0.000 0.473 430 R N 4.196 124.618 120.500 -0.130 0.000 2.105 430 R HA 0.197 4.535 4.340 -0.002 0.000 0.214 430 R C -0.470 175.852 176.300 0.036 0.000 1.091 430 R CA 0.641 56.725 56.100 -0.027 0.000 1.007 430 R CB 0.044 30.345 30.300 0.001 0.000 0.912 430 R HN 0.572 nan 8.270 nan 0.000 0.450 431 F N 1.683 121.492 119.950 -0.234 0.000 2.585 431 F HA 0.163 4.689 4.527 -0.002 0.000 0.319 431 F C -0.267 175.361 175.800 -0.286 0.000 1.165 431 F CA -1.763 56.103 58.000 -0.223 0.000 0.949 431 F CB 1.336 40.205 39.000 -0.217 0.000 1.218 431 F HN -0.032 nan 8.300 nan 0.000 0.453 432 D N 2.878 122.821 120.400 -0.763 0.000 2.269 432 D HA 0.167 4.806 4.640 -0.002 0.000 0.208 432 D C 1.608 177.431 176.300 -0.795 0.000 0.963 432 D CA 1.039 54.631 54.000 -0.680 0.000 0.864 432 D CB -0.485 40.057 40.800 -0.430 0.000 0.936 432 D HN 0.902 nan 8.370 nan 0.000 0.505 433 G N 1.389 109.419 108.800 -1.283 0.000 2.632 433 G HA2 -0.407 3.552 3.960 -0.002 0.000 0.322 433 G HA3 -0.407 3.552 3.960 -0.002 0.000 0.322 433 G C 1.108 175.880 174.900 -0.214 0.000 1.326 433 G CA 1.164 45.877 45.100 -0.645 0.000 0.986 433 G HN 0.472 nan 8.290 nan 0.000 0.541 434 W N 0.744 121.971 121.300 -0.123 0.000 2.341 434 W HA -0.144 4.514 4.660 -0.003 0.000 0.283 434 W C 2.140 178.551 176.519 -0.179 0.000 1.215 434 W CA 3.097 60.354 57.345 -0.147 0.000 1.211 434 W CB -1.912 27.487 29.460 -0.103 0.000 1.131 434 W HN 0.952 nan 8.180 nan 0.000 0.552 435 T N -1.342 112.546 114.554 -1.110 0.000 3.098 435 T HA -0.105 4.244 4.350 -0.002 0.000 0.266 435 T C 1.677 176.090 174.700 -0.479 0.000 1.145 435 T CA 1.008 62.518 62.100 -0.982 0.000 1.092 435 T CB -0.263 68.001 68.868 -1.007 0.000 0.908 435 T HN -0.111 nan 8.240 nan 0.000 0.526 436 K N 1.566 121.708 120.400 -0.429 0.000 2.147 436 K HA -0.024 4.295 4.320 -0.002 0.000 0.205 436 K C 2.157 178.593 176.600 -0.275 0.000 1.049 436 K CA 1.275 57.344 56.287 -0.364 0.000 0.936 436 K CB -0.725 31.426 32.500 -0.583 0.000 0.722 436 K HN 0.580 nan 8.250 nan 0.000 0.446 437 V N -0.593 119.137 119.914 -0.307 0.000 3.380 437 V HA 0.029 4.147 4.120 -0.002 0.000 0.268 437 V C 1.179 177.320 176.094 0.079 0.000 1.168 437 V CA 0.222 62.497 62.300 -0.041 0.000 1.156 437 V CB -0.543 31.265 31.823 -0.025 0.000 0.785 437 V HN -0.021 nan 8.190 nan 0.000 0.487 438 M N 0.450 120.044 119.600 -0.010 0.000 2.359 438 M HA 0.521 5.000 4.480 -0.002 0.000 0.322 438 M C -2.326 173.978 176.300 0.006 0.000 1.166 438 M CA -2.686 52.629 55.300 0.024 0.000 1.067 438 M CB -0.188 32.403 32.600 -0.015 0.000 1.523 438 M HN -0.044 nan 8.290 nan 0.000 0.467 439 P HA 0.072 nan 4.420 nan 0.000 0.267 439 P C -0.777 176.517 177.300 -0.011 0.000 1.195 439 P CA 0.013 63.122 63.100 0.015 0.000 0.773 439 P CB 0.298 32.010 31.700 0.020 0.000 0.837 440 A N 2.508 125.324 122.820 -0.007 0.000 2.511 440 A HA 0.220 4.539 4.320 -0.002 0.000 0.242 440 A C 0.122 177.695 177.584 -0.018 0.000 1.069 440 A CA -0.022 52.005 52.037 -0.018 0.000 0.763 440 A CB -0.563 18.433 19.000 -0.007 0.000 1.001 440 A HN 0.408 nan 8.150 nan 0.000 0.498 450 L N 6.371 127.604 121.223 0.017 0.000 2.513 450 L HA 0.203 4.542 4.340 -0.002 0.000 0.272 450 L C -1.163 175.715 176.870 0.014 0.000 1.187 450 L CA -0.943 53.906 54.840 0.016 0.000 0.895 450 L CB -0.063 42.007 42.059 0.019 0.000 1.147 450 L HN 0.285 nan 8.230 nan 0.000 0.483 451 P HA 0.085 nan 4.420 nan 0.000 0.272 451 P C -0.701 176.606 177.300 0.011 0.000 1.254 451 P CA -0.584 62.522 63.100 0.009 0.000 0.795 451 P CB 0.632 32.335 31.700 0.005 0.000 1.022 452 A N 0.038 122.863 122.820 0.010 0.000 2.409 452 A HA 0.503 4.821 4.320 -0.002 0.000 0.262 452 A C -0.320 177.270 177.584 0.011 0.000 1.113 452 A CA -0.269 51.775 52.037 0.011 0.000 0.790 452 A CB -0.044 18.962 19.000 0.009 0.000 1.046 452 A HN 0.432 nan 8.150 nan 0.000 0.496 453 V N 3.765 123.686 119.914 0.013 0.000 2.882 453 V HA 0.307 4.426 4.120 -0.002 0.000 0.295 453 V C -0.881 175.222 176.094 0.014 0.000 1.273 453 V CA -0.795 61.514 62.300 0.014 0.000 0.949 453 V CB 1.932 33.764 31.823 0.016 0.000 1.071 453 V HN 1.114 nan 8.190 nan 0.000 0.432 454 N N 3.825 122.534 118.700 0.014 0.000 2.482 454 N HA 0.430 5.169 4.740 -0.002 0.000 0.279 454 N C -0.863 174.655 175.510 0.014 0.000 1.182 454 N CA -0.927 52.131 53.050 0.013 0.000 0.969 454 N CB 1.381 39.875 38.487 0.011 0.000 1.201 454 N HN 0.696 nan 8.380 nan 0.000 0.523 455 K N 0.588 120.996 120.400 0.012 0.000 2.447 455 K HA 0.026 4.345 4.320 -0.002 0.000 0.281 455 K C 0.692 177.300 176.600 0.012 0.000 1.031 455 K CA 0.777 57.072 56.287 0.012 0.000 1.019 455 K CB -0.127 32.378 32.500 0.009 0.000 0.918 455 K HN 0.799 nan 8.250 nan 0.000 0.476 456 G N 3.234 112.043 108.800 0.015 0.000 2.194 456 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.236 456 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.236 456 G C -0.411 174.500 174.900 0.020 0.000 0.987 456 G CA 0.033 45.142 45.100 0.015 0.000 0.635 456 G HN 0.728 nan 8.290 nan 0.000 0.520 457 D N 1.434 121.847 120.400 0.022 0.000 2.414 457 D HA 0.529 5.168 4.640 -0.002 0.000 0.242 457 D C 0.827 177.148 176.300 0.034 0.000 1.129 457 D CA 0.948 54.962 54.000 0.023 0.000 0.885 457 D CB 1.292 42.105 40.800 0.020 0.000 1.198 457 D HN 0.713 nan 8.370 nan 0.000 0.437 458 A N 2.867 125.707 122.820 0.033 0.000 2.363 458 A HA 0.496 4.814 4.320 -0.002 0.000 0.270 458 A C -0.092 177.520 177.584 0.046 0.000 1.121 458 A CA -0.464 51.601 52.037 0.048 0.000 0.800 458 A CB 0.303 19.327 19.000 0.040 0.000 1.052 458 A HN 0.541 nan 8.150 nan 0.000 0.493 459 L N 1.777 123.043 121.223 0.072 0.000 2.334 459 L HA 0.474 4.813 4.340 -0.002 0.000 0.276 459 L C -0.024 176.843 176.870 -0.006 0.000 1.014 459 L CA -0.546 54.311 54.840 0.028 0.000 0.815 459 L CB 2.149 44.228 42.059 0.033 0.000 1.268 459 L HN 0.656 nan 8.230 nan 0.000 0.428 460 T N 3.199 117.715 114.554 -0.064 0.000 2.767 460 T HA 0.364 4.712 4.350 -0.002 0.000 0.284 460 T C -0.278 174.304 174.700 -0.196 0.000 0.973 460 T CA -0.428 61.620 62.100 -0.086 0.000 0.996 460 T CB 1.448 70.286 68.868 -0.051 0.000 0.927 460 T HN 0.211 nan 8.240 nan 0.000 0.456 461 L N 5.004 126.067 121.223 -0.266 0.000 2.410 461 L HA 0.273 4.612 4.340 -0.002 0.000 0.273 461 L C 0.722 177.483 176.870 -0.181 0.000 1.152 461 L CA 0.564 55.189 54.840 -0.359 0.000 0.855 461 L CB 0.635 42.477 42.059 -0.363 0.000 1.129 461 L HN 0.562 nan 8.230 nan 0.000 0.463 462 V N 2.151 121.967 119.914 -0.163 0.000 3.013 462 V HA 0.375 4.493 4.120 -0.002 0.000 0.238 462 V C 0.083 176.131 176.094 -0.077 0.000 1.161 462 V CA 0.364 62.607 62.300 -0.096 0.000 1.170 462 V CB 0.160 31.937 31.823 -0.078 0.000 0.917 462 V HN 0.821 nan 8.190 nan 0.000 0.478 463 E N -0.758 119.390 120.200 -0.087 0.000 2.390 463 E HA 0.558 4.906 4.350 -0.002 0.000 0.280 463 E C -1.888 174.680 176.600 -0.054 0.000 0.992 463 E CA -0.398 55.969 56.400 -0.056 0.000 0.790 463 E CB 1.598 31.277 29.700 -0.035 0.000 1.248 463 E HN 0.143 nan 8.360 nan 0.000 0.447 464 L N 2.336 123.542 121.223 -0.028 0.000 2.341 464 L HA 0.635 4.973 4.340 -0.002 0.000 0.278 464 L C -0.700 176.182 176.870 0.021 0.000 1.005 464 L CA -0.613 54.222 54.840 -0.009 0.000 0.818 464 L CB 2.309 44.361 42.059 -0.012 0.000 1.259 464 L HN 0.560 nan 8.230 nan 0.000 0.418 465 T N 3.682 118.262 114.554 0.044 0.000 2.977 465 T HA 0.347 4.696 4.350 -0.002 0.000 0.346 465 T C -2.579 172.195 174.700 0.122 0.000 1.140 465 T CA -1.141 60.999 62.100 0.067 0.000 1.040 465 T CB 1.136 70.032 68.868 0.047 0.000 1.046 465 T HN 0.298 nan 8.240 nan 0.000 0.494 466 P HA 0.606 nan 4.420 nan 0.000 0.284 466 P C -1.298 176.184 177.300 0.303 0.000 1.253 466 P CA -0.560 62.724 63.100 0.305 0.000 0.800 466 P CB 1.180 33.063 31.700 0.304 0.000 0.961 467 A N 2.543 125.505 122.820 0.237 0.000 2.398 467 A HA 0.405 4.724 4.320 -0.002 0.000 0.301 467 A C -0.535 176.566 177.584 -0.804 0.000 1.041 467 A CA -0.712 51.199 52.037 -0.210 0.000 0.711 467 A CB 1.406 20.286 19.000 -0.200 0.000 1.240 467 A HN 0.566 nan 8.150 nan 0.000 0.420 468 Q N 1.275 120.233 119.800 -1.404 0.000 2.243 468 Q HA 0.526 4.864 4.340 -0.002 0.000 0.252 468 Q C -1.001 174.142 176.000 -1.428 0.000 0.909 468 Q CA -0.120 54.555 55.803 -1.880 0.000 0.922 468 Q CB 0.599 28.348 28.738 -1.648 0.000 1.215 468 Q HN 0.893 nan 8.270 nan 0.000 0.427 469 H N 1.511 119.873 119.070 -1.180 0.000 2.908 469 H HA 0.599 5.154 4.556 -0.002 0.000 0.350 469 H C -1.356 173.449 175.328 -0.872 0.000 1.217 469 H CA -0.548 54.774 56.048 -1.209 0.000 1.168 469 H CB 1.327 30.128 29.762 -1.601 0.000 1.891 469 H HN 0.536 nan 8.280 nan 0.000 0.566 470 F N -1.701 118.155 119.950 -0.158 0.000 2.596 470 F HA 0.428 4.953 4.527 -0.002 0.000 0.311 470 F C -0.258 175.750 175.800 0.347 0.000 1.116 470 F CA -1.475 56.593 58.000 0.112 0.000 0.957 470 F CB 0.262 39.290 39.000 0.046 0.000 1.250 470 F HN 0.495 nan 8.300 nan 0.000 0.444 471 T N 0.614 115.573 114.554 0.675 0.000 2.928 471 T HA 0.323 4.672 4.350 -0.002 0.000 0.305 471 T C -0.379 174.676 174.700 0.591 0.000 1.035 471 T CA -0.742 61.680 62.100 0.537 0.000 1.145 471 T CB 0.398 69.522 68.868 0.427 0.000 0.963 471 T HN 0.797 nan 8.240 nan 0.000 0.545 472 K N 3.175 123.776 120.400 0.335 0.000 2.118 472 K HA 0.520 4.839 4.320 -0.002 0.000 0.254 472 K C -2.683 173.581 176.600 -0.559 0.000 0.961 472 K CA -2.350 53.992 56.287 0.090 0.000 0.876 472 K CB 0.870 33.440 32.500 0.117 0.000 1.077 472 K HN 0.411 nan 8.250 nan 0.000 0.440 473 P HA 0.131 nan 4.420 nan 0.000 0.270 473 P C -2.445 174.457 177.300 -0.664 0.000 1.223 473 P CA -1.015 61.209 63.100 -1.460 0.000 0.785 473 P CB -0.637 30.590 31.700 -0.789 0.000 0.923 474 P HA 0.044 nan 4.420 nan 0.000 0.265 474 P C -0.079 177.050 177.300 -0.285 0.000 1.187 474 P CA 0.398 63.312 63.100 -0.312 0.000 0.766 474 P CB 0.051 31.602 31.700 -0.248 0.000 0.820 475 A N 4.194 126.866 122.820 -0.246 0.000 2.507 475 A HA 0.070 4.389 4.320 -0.002 0.000 0.235 475 A C 0.448 177.859 177.584 -0.289 0.000 1.070 475 A CA 0.070 51.977 52.037 -0.218 0.000 0.768 475 A CB -0.034 18.867 19.000 -0.165 0.000 1.011 475 A HN 0.488 nan 8.150 nan 0.000 0.502 476 R N 0.467 120.833 120.500 -0.223 0.000 2.390 476 R HA 0.302 4.641 4.340 -0.002 0.000 0.291 476 R C -0.923 175.307 176.300 -0.116 0.000 1.070 476 R CA -0.245 55.723 56.100 -0.219 0.000 1.014 476 R CB 0.390 30.561 30.300 -0.215 0.000 1.007 476 R HN 0.615 nan 8.270 nan 0.000 0.466 477 F N 0.887 120.853 119.950 0.026 0.000 2.589 477 F HA -0.072 4.454 4.527 -0.002 0.000 0.352 477 F C 1.451 177.357 175.800 0.177 0.000 1.168 477 F CA 0.666 58.730 58.000 0.106 0.000 1.353 477 F CB 0.433 39.520 39.000 0.144 0.000 1.116 477 F HN 0.482 nan 8.300 nan 0.000 0.608 478 S N 0.932 116.859 115.700 0.379 0.000 2.726 478 S HA 0.407 4.876 4.470 -0.002 0.000 0.308 478 S C 0.709 175.463 174.600 0.257 0.000 1.115 478 S CA -0.765 57.551 58.200 0.194 0.000 0.965 478 S CB 1.538 64.797 63.200 0.098 0.000 1.145 478 S HN 0.645 nan 8.310 nan 0.000 0.532 479 E N 0.824 121.063 120.200 0.065 0.000 2.023 479 E HA -0.157 4.191 4.350 -0.002 0.000 0.196 479 E C 2.264 178.950 176.600 0.142 0.000 1.003 479 E CA 1.487 57.977 56.400 0.151 0.000 0.809 479 E CB -0.526 29.176 29.700 0.003 0.000 0.755 479 E HN 0.788 nan 8.360 nan 0.000 0.449 480 A N 0.709 123.569 122.820 0.066 0.000 2.015 480 A HA -0.137 4.182 4.320 -0.002 0.000 0.219 480 A C 2.210 179.805 177.584 0.018 0.000 1.163 480 A CA 1.487 53.533 52.037 0.015 0.000 0.646 480 A CB -0.351 18.646 19.000 -0.005 0.000 0.806 480 A HN 0.181 nan 8.150 nan 0.000 0.448 481 S N -0.966 114.789 115.700 0.092 0.000 2.436 481 S HA -0.055 4.413 4.470 -0.002 0.000 0.228 481 S C 1.805 176.509 174.600 0.175 0.000 1.014 481 S CA 1.142 59.427 58.200 0.140 0.000 0.950 481 S CB -0.348 62.973 63.200 0.201 0.000 0.784 481 S HN 0.489 nan 8.310 nan 0.000 0.504 482 L N 1.387 122.681 121.223 0.119 0.000 2.109 482 L HA 0.138 4.477 4.340 -0.002 0.000 0.207 482 L C 2.152 178.904 176.870 -0.195 0.000 1.086 482 L CA 1.430 56.150 54.840 -0.199 0.000 0.760 482 L CB -0.687 41.226 42.059 -0.243 0.000 0.910 482 L HN 0.155 nan 8.230 nan 0.000 0.437 483 V N 0.230 120.064 119.914 -0.134 0.000 2.295 483 V HA -0.319 3.800 4.120 -0.002 0.000 0.246 483 V C 2.677 178.574 176.094 -0.328 0.000 1.049 483 V CA 2.127 64.260 62.300 -0.279 0.000 1.024 483 V CB -0.721 30.893 31.823 -0.348 0.000 0.648 483 V HN 0.551 nan 8.190 nan 0.000 0.447 484 K N 0.062 120.340 120.400 -0.203 0.000 2.074 484 K HA -0.315 4.004 4.320 -0.002 0.000 0.209 484 K C 2.149 178.693 176.600 -0.093 0.000 1.048 484 K CA 2.365 58.569 56.287 -0.137 0.000 0.926 484 K CB -0.123 32.348 32.500 -0.048 0.000 0.713 484 K HN 0.474 nan 8.250 nan 0.000 0.444 485 E N 0.765 120.927 120.200 -0.063 0.000 2.106 485 E HA -0.109 4.240 4.350 -0.002 0.000 0.192 485 E C 2.012 178.544 176.600 -0.113 0.000 0.984 485 E CA 0.959 57.329 56.400 -0.050 0.000 0.806 485 E CB -0.134 29.557 29.700 -0.016 0.000 0.750 485 E HN 0.354 nan 8.360 nan 0.000 0.458 486 L N 0.502 121.640 121.223 -0.142 0.000 1.994 486 L HA -0.167 4.171 4.340 -0.002 0.000 0.208 486 L C 2.719 179.598 176.870 0.015 0.000 1.071 486 L CA 1.897 56.696 54.840 -0.069 0.000 0.745 486 L CB -0.545 41.508 42.059 -0.009 0.000 0.892 486 L HN 0.298 nan 8.230 nan 0.000 0.431 487 E N 0.625 120.814 120.200 -0.018 0.000 2.058 487 E HA -0.318 4.031 4.350 -0.002 0.000 0.194 487 E C 2.224 178.842 176.600 0.030 0.000 0.997 487 E CA 1.630 58.070 56.400 0.066 0.000 0.801 487 E CB 0.017 29.695 29.700 -0.035 0.000 0.746 487 E HN 0.271 nan 8.360 nan 0.000 0.450 488 K N 0.268 120.658 120.400 -0.016 0.000 2.127 488 K HA -0.176 4.143 4.320 -0.002 0.000 0.208 488 K C 1.921 178.512 176.600 -0.016 0.000 1.047 488 K CA 1.604 57.882 56.287 -0.015 0.000 0.927 488 K CB 0.008 32.493 32.500 -0.025 0.000 0.716 488 K HN 0.016 nan 8.250 nan 0.000 0.450 489 R N -1.010 119.471 120.500 -0.032 0.000 2.334 489 R HA 0.082 4.421 4.340 -0.002 0.000 0.220 489 R C 0.662 176.969 176.300 0.011 0.000 0.917 489 R CA 0.478 56.557 56.100 -0.035 0.000 1.073 489 R CB 0.500 30.731 30.300 -0.114 0.000 1.056 489 R HN 0.430 nan 8.270 nan 0.000 0.506 490 G N 1.396 110.216 108.800 0.032 0.000 2.225 490 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.267 490 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.267 490 G C 0.658 175.593 174.900 0.058 0.000 1.024 490 G CA 0.164 45.294 45.100 0.049 0.000 0.784 490 G HN 0.228 nan 8.290 nan 0.000 0.507 491 I N 0.246 120.860 120.570 0.072 0.000 2.512 491 I HA 0.145 4.313 4.170 -0.002 0.000 0.247 491 I C 2.427 178.590 176.117 0.077 0.000 1.094 491 I CA 1.575 62.921 61.300 0.076 0.000 1.427 491 I CB -1.554 36.488 38.000 0.070 0.000 1.149 491 I HN 0.250 nan 8.210 nan 0.000 0.438 492 G N 0.243 109.145 108.800 0.171 0.000 2.580 492 G HA2 0.316 4.274 3.960 -0.002 0.000 0.225 492 G HA3 0.316 4.274 3.960 -0.002 0.000 0.225 492 G C -0.501 174.257 174.900 -0.236 0.000 1.521 492 G CA 0.159 45.318 45.100 0.099 0.000 1.068 492 G HN 0.218 nan 8.290 nan 0.000 0.564 493 R N -1.923 117.995 120.500 -0.969 0.000 3.329 493 R HA 0.289 4.628 4.340 -0.002 0.000 0.251 493 R C -2.233 173.312 176.300 -1.259 0.000 1.023 493 R CA -0.902 54.719 56.100 -0.798 0.000 1.009 493 R CB 1.180 31.268 30.300 -0.353 0.000 1.250 493 R HN 0.173 nan 8.270 nan 0.000 0.518 494 P HA -0.267 nan 4.420 nan 0.000 0.219 494 P C 0.485 177.645 177.300 -0.234 0.000 1.161 494 P CA 2.300 65.233 63.100 -0.280 0.000 0.909 494 P CB 0.193 31.858 31.700 -0.058 0.000 0.793 495 S N -2.957 112.616 115.700 -0.212 0.000 2.603 495 S HA 0.007 4.476 4.470 -0.002 0.000 0.220 495 S C 1.456 175.986 174.600 -0.118 0.000 0.967 495 S CA 1.096 59.220 58.200 -0.127 0.000 0.920 495 S CB -1.210 61.951 63.200 -0.066 0.000 0.773 495 S HN 0.313 nan 8.310 nan 0.000 0.529 496 T N -3.105 111.324 114.554 -0.209 0.000 2.959 496 T HA 0.244 4.593 4.350 -0.002 0.000 0.254 496 T C 1.245 175.921 174.700 -0.039 0.000 1.003 496 T CA -0.285 61.742 62.100 -0.121 0.000 0.950 496 T CB -0.541 68.246 68.868 -0.135 0.000 1.090 496 T HN 0.169 nan 8.240 nan 0.000 0.503 497 Y N 2.933 123.228 120.300 -0.008 0.000 2.040 497 Y HA -0.022 4.527 4.550 -0.002 0.000 0.275 497 Y C 3.103 179.008 175.900 0.009 0.000 1.171 497 Y CA 1.043 59.140 58.100 -0.005 0.000 1.123 497 Y CB -1.375 37.078 38.460 -0.012 0.000 0.963 497 Y HN 0.402 nan 8.280 nan 0.000 0.493 498 A N -0.083 122.846 122.820 0.181 0.000 1.877 498 A HA -0.223 4.096 4.320 -0.002 0.000 0.216 498 A C 2.505 180.144 177.584 0.091 0.000 1.186 498 A CA 2.518 54.622 52.037 0.111 0.000 0.620 498 A CB -1.246 17.797 19.000 0.072 0.000 0.822 498 A HN 0.541 nan 8.150 nan 0.000 0.443 499 S N 0.181 115.923 115.700 0.071 0.000 2.368 499 S HA -0.152 4.317 4.470 -0.002 0.000 0.225 499 S C 1.869 176.512 174.600 0.072 0.000 1.030 499 S CA 1.481 59.717 58.200 0.060 0.000 0.999 499 S CB -0.814 62.410 63.200 0.039 0.000 0.844 499 S HN 0.473 nan 8.310 nan 0.000 0.459 500 I N 1.362 121.979 120.570 0.079 0.000 2.142 500 I HA -0.159 4.010 4.170 -0.002 0.000 0.240 500 I C 2.381 178.556 176.117 0.097 0.000 1.078 500 I CA 1.066 62.413 61.300 0.078 0.000 1.343 500 I CB -0.442 37.607 38.000 0.082 0.000 1.046 500 I HN 0.254 nan 8.210 nan 0.000 0.405 501 I N 0.354 121.000 120.570 0.127 0.000 2.091 501 I HA -0.343 3.825 4.170 -0.002 0.000 0.239 501 I C 2.828 179.065 176.117 0.200 0.000 1.061 501 I CA 1.872 63.287 61.300 0.193 0.000 1.317 501 I CB -1.472 36.644 38.000 0.194 0.000 1.031 501 I HN 0.279 nan 8.210 nan 0.000 0.401 502 S N 0.161 115.943 115.700 0.136 0.000 2.348 502 S HA -0.190 4.279 4.470 -0.002 0.000 0.221 502 S C 2.068 176.734 174.600 0.110 0.000 1.033 502 S CA 2.322 60.590 58.200 0.112 0.000 1.010 502 S CB -0.449 62.798 63.200 0.077 0.000 0.891 502 S HN 0.493 nan 8.310 nan 0.000 0.442 503 T N 2.868 117.479 114.554 0.096 0.000 2.869 503 T HA -0.070 4.279 4.350 -0.002 0.000 0.270 503 T C 1.587 176.353 174.700 0.110 0.000 1.082 503 T CA 1.546 63.700 62.100 0.090 0.000 1.123 503 T CB -0.612 68.304 68.868 0.080 0.000 0.856 503 T HN 0.782 nan 8.240 nan 0.000 0.499 504 I N -1.925 118.724 120.570 0.132 0.000 3.860 504 I HA 0.225 4.394 4.170 -0.002 0.000 0.319 504 I C 2.168 178.398 176.117 0.189 0.000 1.279 504 I CA 0.267 61.663 61.300 0.161 0.000 1.220 504 I CB -0.244 37.816 38.000 0.101 0.000 1.027 504 I HN 0.001 nan 8.210 nan 0.000 0.428 505 Q N 1.953 121.868 119.800 0.192 0.000 2.245 505 Q HA -0.057 4.282 4.340 -0.002 0.000 0.201 505 Q C 0.210 176.276 176.000 0.110 0.000 0.955 505 Q CA 1.188 57.112 55.803 0.202 0.000 0.870 505 Q CB 0.218 29.070 28.738 0.191 0.000 0.945 505 Q HN 0.731 nan 8.270 nan 0.000 0.461 506 D N -0.556 119.879 120.400 0.058 0.000 2.894 506 D HA 0.143 4.782 4.640 -0.002 0.000 0.273 506 D C -0.022 176.247 176.300 -0.051 0.000 1.328 506 D CA -0.110 53.897 54.000 0.011 0.000 0.845 506 D CB 0.240 41.048 40.800 0.013 0.000 1.072 506 D HN 0.042 nan 8.370 nan 0.000 0.484 507 R N 0.073 120.504 120.500 -0.115 0.000 2.661 507 R HA 0.289 4.627 4.340 -0.002 0.000 0.429 507 R C 0.880 176.864 176.300 -0.527 0.000 1.044 507 R CA -0.368 55.532 56.100 -0.333 0.000 1.065 507 R CB 0.908 30.950 30.300 -0.430 0.000 1.377 507 R HN 0.155 nan 8.270 nan 0.000 0.600 508 G N 0.792 109.465 108.800 -0.211 0.000 2.280 508 G HA2 -0.351 3.607 3.960 -0.002 0.000 0.282 508 G HA3 -0.351 3.607 3.960 -0.002 0.000 0.282 508 G C 0.278 175.193 174.900 0.025 0.000 1.000 508 G CA 1.088 46.129 45.100 -0.099 0.000 0.751 508 G HN 0.373 nan 8.290 nan 0.000 0.515 509 Y N -0.819 119.529 120.300 0.079 0.000 2.314 509 Y HA 0.429 4.978 4.550 -0.002 0.000 0.294 509 Y C 1.641 177.596 175.900 0.093 0.000 1.139 509 Y CA 0.324 58.468 58.100 0.073 0.000 1.162 509 Y CB -0.231 38.260 38.460 0.052 0.000 1.121 509 Y HN 0.701 nan 8.280 nan 0.000 0.529 510 V N -1.472 118.618 119.914 0.294 0.000 3.114 510 V HA 0.749 4.868 4.120 -0.002 0.000 0.308 510 V C -0.879 175.422 176.094 0.343 0.000 1.168 510 V CA -1.239 61.236 62.300 0.291 0.000 1.015 510 V CB 2.907 34.847 31.823 0.195 0.000 1.050 510 V HN 0.132 nan 8.190 nan 0.000 0.433 511 R N 1.218 121.968 120.500 0.415 0.000 2.668 511 R HA 0.764 5.103 4.340 -0.002 0.000 0.272 511 R C -2.083 174.379 176.300 0.269 0.000 1.019 511 R CA -0.591 55.686 56.100 0.295 0.000 0.894 511 R CB 2.621 33.019 30.300 0.165 0.000 1.228 511 R HN 0.763 nan 8.270 nan 0.000 0.460 512 V N 3.294 123.226 119.914 0.031 0.000 2.383 512 V HA 0.307 4.426 4.120 -0.002 0.000 0.275 512 V C -0.472 175.613 176.094 -0.015 0.000 1.036 512 V CA -0.160 62.070 62.300 -0.117 0.000 0.889 512 V CB 1.362 32.990 31.823 -0.325 0.000 0.985 512 V HN 0.715 nan 8.190 nan 0.000 0.459 513 E N 4.419 124.656 120.200 0.062 0.000 2.220 513 E HA 0.346 4.695 4.350 -0.002 0.000 0.256 513 E C -0.241 176.385 176.600 0.044 0.000 0.881 513 E CA -0.650 55.718 56.400 -0.054 0.000 0.766 513 E CB 1.106 30.567 29.700 -0.398 0.000 1.187 513 E HN 0.659 nan 8.360 nan 0.000 0.419 514 N N 3.243 121.946 118.700 0.006 0.000 2.758 514 N HA -0.251 4.487 4.740 -0.002 0.000 0.248 514 N C -0.590 174.945 175.510 0.041 0.000 1.076 514 N CA 1.122 54.190 53.050 0.029 0.000 0.696 514 N CB -0.818 37.700 38.487 0.051 0.000 0.979 514 N HN 0.777 nan 8.380 nan 0.000 0.550 515 R N -3.150 117.353 120.500 0.006 0.000 3.953 515 R HA -0.244 4.095 4.340 -0.002 0.000 0.340 515 R C -0.608 175.677 176.300 -0.025 0.000 1.195 515 R CA 1.200 57.286 56.100 -0.023 0.000 0.929 515 R CB -1.422 28.877 30.300 -0.001 0.000 1.402 515 R HN 0.357 nan 8.270 nan 0.000 0.540 516 R N 0.239 120.762 120.500 0.039 0.000 2.750 516 R HA 0.436 4.775 4.340 -0.002 0.000 0.281 516 R C -0.284 176.111 176.300 0.158 0.000 0.972 516 R CA -0.905 55.250 56.100 0.091 0.000 0.912 516 R CB 0.743 31.135 30.300 0.153 0.000 1.187 516 R HN -0.080 nan 8.270 nan 0.000 0.464 517 F N 1.810 121.847 119.950 0.145 0.000 2.412 517 F HA 0.269 4.795 4.527 -0.002 0.000 0.348 517 F C -0.031 175.782 175.800 0.022 0.000 1.102 517 F CA 0.088 58.188 58.000 0.165 0.000 1.196 517 F CB 0.687 39.784 39.000 0.161 0.000 1.144 517 F HN 0.283 nan 8.300 nan 0.000 0.541 518 Y N 1.796 122.301 120.300 0.342 0.000 2.425 518 Y HA 0.570 5.119 4.550 -0.002 0.000 0.344 518 Y C -0.091 175.935 175.900 0.211 0.000 0.969 518 Y CA -1.388 56.839 58.100 0.211 0.000 1.052 518 Y CB 1.787 40.332 38.460 0.141 0.000 1.215 518 Y HN 0.571 nan 8.280 nan 0.000 0.451 519 A N 3.378 126.350 122.820 0.253 0.000 2.276 519 A HA 0.463 4.782 4.320 -0.002 0.000 0.300 519 A C -0.157 177.544 177.584 0.196 0.000 1.235 519 A CA -0.641 51.514 52.037 0.198 0.000 0.867 519 A CB 0.079 19.157 19.000 0.130 0.000 1.137 519 A HN 0.831 nan 8.150 nan 0.000 0.527 520 E N 1.390 121.708 120.200 0.196 0.000 2.371 520 E HA 0.137 4.486 4.350 -0.002 0.000 0.257 520 E C 0.342 177.030 176.600 0.146 0.000 1.134 520 E CA -0.504 55.996 56.400 0.166 0.000 0.919 520 E CB 0.675 30.472 29.700 0.161 0.000 1.025 520 E HN 0.607 nan 8.360 nan 0.000 0.438 521 K N 0.688 121.160 120.400 0.121 0.000 2.044 521 K HA -0.221 4.098 4.320 -0.002 0.000 0.210 521 K C 1.769 178.440 176.600 0.118 0.000 1.049 521 K CA 1.467 57.816 56.287 0.103 0.000 0.927 521 K CB -0.251 32.300 32.500 0.084 0.000 0.713 521 K HN 0.380 nan 8.250 nan 0.000 0.443 522 M N 0.975 120.663 119.600 0.147 0.000 2.149 522 M HA -0.014 4.465 4.480 -0.002 0.000 0.261 522 M C 1.968 178.414 176.300 0.243 0.000 1.064 522 M CA 1.895 57.313 55.300 0.197 0.000 1.102 522 M CB -1.082 31.649 32.600 0.218 0.000 1.369 522 M HN 0.246 nan 8.290 nan 0.000 0.408 523 G N -0.442 108.519 108.800 0.267 0.000 2.476 523 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.218 523 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.218 523 G C 1.424 176.337 174.900 0.021 0.000 1.164 523 G CA 1.139 46.336 45.100 0.161 0.000 0.768 523 G HN 0.625 nan 8.290 nan 0.000 0.560 524 E N 0.075 120.311 120.200 0.060 0.000 2.072 524 E HA -0.035 4.314 4.350 -0.002 0.000 0.191 524 E C 2.561 179.176 176.600 0.025 0.000 0.985 524 E CA 0.530 56.952 56.400 0.036 0.000 0.801 524 E CB -0.149 29.584 29.700 0.055 0.000 0.750 524 E HN 0.482 nan 8.360 nan 0.000 0.452 525 I N 0.988 121.587 120.570 0.047 0.000 2.163 525 I HA -0.280 3.889 4.170 -0.002 0.000 0.243 525 I C 2.391 178.523 176.117 0.024 0.000 1.085 525 I CA 1.003 62.331 61.300 0.046 0.000 1.347 525 I CB -0.218 37.826 38.000 0.072 0.000 1.044 525 I HN -0.017 nan 8.210 nan 0.000 0.408 526 V N 0.121 120.034 119.914 -0.001 0.000 2.379 526 V HA -0.236 3.883 4.120 -0.002 0.000 0.245 526 V C 2.459 178.491 176.094 -0.103 0.000 1.044 526 V CA 2.305 64.566 62.300 -0.065 0.000 1.036 526 V CB -0.847 30.862 31.823 -0.191 0.000 0.664 526 V HN 0.455 nan 8.190 nan 0.000 0.453 527 T N -0.165 114.316 114.554 -0.122 0.000 2.759 527 T HA -0.201 4.148 4.350 -0.002 0.000 0.269 527 T C 1.608 176.286 174.700 -0.036 0.000 1.042 527 T CA 1.755 63.799 62.100 -0.093 0.000 1.140 527 T CB -0.346 68.479 68.868 -0.072 0.000 0.864 527 T HN 0.475 nan 8.240 nan 0.000 0.455 528 D N 0.721 121.113 120.400 -0.013 0.000 2.097 528 D HA -0.022 4.617 4.640 -0.002 0.000 0.197 528 D C 2.473 178.781 176.300 0.015 0.000 0.984 528 D CA 0.679 54.681 54.000 0.004 0.000 0.826 528 D CB -0.154 40.654 40.800 0.013 0.000 0.973 528 D HN 0.153 nan 8.370 nan 0.000 0.460 529 R N 0.604 121.117 120.500 0.022 0.000 2.083 529 R HA -0.064 4.275 4.340 -0.002 0.000 0.237 529 R C 2.597 178.954 176.300 0.096 0.000 1.137 529 R CA 0.556 56.686 56.100 0.049 0.000 0.951 529 R CB -1.188 29.144 30.300 0.054 0.000 0.851 529 R HN 0.313 nan 8.270 nan 0.000 0.434 530 L N 0.639 121.907 121.223 0.076 0.000 2.083 530 L HA -0.128 4.211 4.340 -0.002 0.000 0.209 530 L C 2.320 179.268 176.870 0.130 0.000 1.083 530 L CA 1.246 56.170 54.840 0.139 0.000 0.752 530 L CB -0.413 41.635 42.059 -0.018 0.000 0.899 530 L HN 0.241 nan 8.230 nan 0.000 0.433 531 E N 0.031 120.256 120.200 0.042 0.000 2.150 531 E HA -0.208 4.141 4.350 -0.002 0.000 0.193 531 E C 2.035 178.640 176.600 0.009 0.000 0.985 531 E CA 1.005 57.412 56.400 0.012 0.000 0.814 531 E CB 0.113 29.804 29.700 -0.014 0.000 0.752 531 E HN 0.525 nan 8.360 nan 0.000 0.466 532 E N 0.152 120.360 120.200 0.013 0.000 2.112 532 E HA -0.027 4.322 4.350 -0.002 0.000 0.190 532 E C 1.376 177.937 176.600 -0.065 0.000 0.979 532 E CA 0.618 57.007 56.400 -0.019 0.000 0.814 532 E CB 0.214 29.906 29.700 -0.012 0.000 0.762 532 E HN 0.161 nan 8.360 nan 0.000 0.460 533 N N -0.674 117.988 118.700 -0.062 0.000 2.184 533 N HA 0.082 4.821 4.740 -0.002 0.000 0.206 533 N C -0.452 174.684 175.510 -0.623 0.000 1.151 533 N CA 0.278 53.150 53.050 -0.296 0.000 0.878 533 N CB 0.859 39.164 38.487 -0.303 0.000 1.014 533 N HN 0.038 nan 8.380 nan 0.000 0.512 534 F N 0.405 120.296 119.950 -0.098 0.000 2.576 534 F HA 0.383 4.909 4.527 -0.002 0.000 0.365 534 F C 1.476 177.226 175.800 -0.084 0.000 1.506 534 F CA -0.679 57.262 58.000 -0.099 0.000 1.113 534 F CB 0.423 39.387 39.000 -0.059 0.000 1.293 534 F HN -0.230 nan 8.300 nan 0.000 0.540 535 R N 1.246 121.740 120.500 -0.010 0.000 2.094 535 R HA -0.253 4.085 4.340 -0.002 0.000 0.239 535 R C 2.276 178.562 176.300 -0.022 0.000 1.137 535 R CA 2.647 58.734 56.100 -0.022 0.000 0.943 535 R CB -0.029 30.240 30.300 -0.052 0.000 0.850 535 R HN 0.587 nan 8.270 nan 0.000 0.433 536 E N 0.485 120.621 120.200 -0.107 0.000 2.058 536 E HA -0.249 4.100 4.350 -0.002 0.000 0.194 536 E C 2.077 178.643 176.600 -0.057 0.000 0.997 536 E CA 1.697 57.947 56.400 -0.251 0.000 0.801 536 E CB -0.511 28.893 29.700 -0.494 0.000 0.746 536 E HN 0.473 nan 8.360 nan 0.000 0.450 537 L N -0.355 120.900 121.223 0.053 0.000 2.079 537 L HA -0.134 4.205 4.340 -0.002 0.000 0.210 537 L C 2.122 179.051 176.870 0.098 0.000 1.081 537 L CA 1.196 56.123 54.840 0.144 0.000 0.752 537 L CB -0.080 42.129 42.059 0.250 0.000 0.896 537 L HN 0.368 nan 8.230 nan 0.000 0.433 538 M N -0.924 118.709 119.600 0.054 0.000 2.541 538 M HA 0.005 4.484 4.480 -0.002 0.000 0.252 538 M C 0.594 176.812 176.300 -0.136 0.000 1.125 538 M CA 0.207 55.489 55.300 -0.030 0.000 1.091 538 M CB -1.464 31.111 32.600 -0.042 0.000 1.420 538 M HN 0.238 nan 8.290 nan 0.000 0.486 539 N N 0.069 118.752 118.700 -0.027 0.000 2.483 539 N HA -0.044 4.695 4.740 -0.002 0.000 0.264 539 N C 0.453 175.982 175.510 0.031 0.000 1.197 539 N CA 0.085 53.125 53.050 -0.016 0.000 0.927 539 N CB 0.660 39.321 38.487 0.290 0.000 1.065 539 N HN -0.057 nan 8.380 nan 0.000 0.461 540 Y N 1.691 122.056 120.300 0.108 0.000 2.145 540 Y HA -0.170 4.379 4.550 -0.002 0.000 0.286 540 Y C 1.787 177.722 175.900 0.059 0.000 1.145 540 Y CA 1.002 59.145 58.100 0.071 0.000 1.148 540 Y CB -0.392 38.093 38.460 0.042 0.000 0.981 540 Y HN 0.616 nan 8.280 nan 0.000 0.507 541 D N -0.394 120.109 120.400 0.171 0.000 2.092 541 D HA -0.190 4.449 4.640 -0.002 0.000 0.193 541 D C 2.147 178.449 176.300 0.002 0.000 0.994 541 D CA 1.460 55.469 54.000 0.016 0.000 0.828 541 D CB -0.754 39.966 40.800 -0.133 0.000 0.963 541 D HN 0.227 nan 8.370 nan 0.000 0.450 542 F N 1.363 121.360 119.950 0.079 0.000 2.154 542 F HA -0.175 4.351 4.527 -0.002 0.000 0.301 542 F C 2.714 178.565 175.800 0.086 0.000 1.087 542 F CA 1.130 59.178 58.000 0.080 0.000 1.274 542 F CB -0.888 38.158 39.000 0.078 0.000 1.009 542 F HN -0.066 nan 8.300 nan 0.000 0.485 543 T N -0.555 114.161 114.554 0.270 0.000 2.821 543 T HA -0.114 4.234 4.350 -0.002 0.000 0.267 543 T C 2.280 177.058 174.700 0.131 0.000 1.046 543 T CA 1.177 63.389 62.100 0.186 0.000 1.139 543 T CB -0.585 68.390 68.868 0.178 0.000 0.871 543 T HN 0.284 nan 8.240 nan 0.000 0.454 544 A N 1.343 124.234 122.820 0.119 0.000 1.930 544 A HA -0.119 4.200 4.320 -0.002 0.000 0.217 544 A C 2.263 179.880 177.584 0.054 0.000 1.175 544 A CA 1.779 53.859 52.037 0.072 0.000 0.627 544 A CB -0.668 18.366 19.000 0.057 0.000 0.815 544 A HN 0.429 nan 8.150 nan 0.000 0.443 545 Q N -1.018 118.820 119.800 0.064 0.000 2.170 545 Q HA -0.153 4.186 4.340 -0.002 0.000 0.203 545 Q C 1.843 177.890 176.000 0.078 0.000 0.976 545 Q CA 2.086 57.923 55.803 0.057 0.000 0.858 545 Q CB -0.421 28.350 28.738 0.055 0.000 0.907 545 Q HN 0.512 nan 8.270 nan 0.000 0.433 546 M N -0.001 119.661 119.600 0.104 0.000 2.229 546 M HA -0.051 4.427 4.480 -0.002 0.000 0.264 546 M C 1.459 177.768 176.300 0.016 0.000 1.063 546 M CA 1.623 56.968 55.300 0.074 0.000 1.114 546 M CB -0.265 32.379 32.600 0.073 0.000 1.387 546 M HN 0.170 nan 8.290 nan 0.000 0.420 547 E N 0.223 120.430 120.200 0.013 0.000 2.110 547 E HA -0.110 4.238 4.350 -0.002 0.000 0.193 547 E C 1.715 178.305 176.600 -0.017 0.000 0.988 547 E CA 1.553 57.944 56.400 -0.015 0.000 0.804 547 E CB -0.345 29.350 29.700 -0.009 0.000 0.745 547 E HN 0.704 nan 8.360 nan 0.000 0.458 548 N N -0.681 118.018 118.700 -0.001 0.000 2.084 548 N HA -0.117 4.622 4.740 -0.002 0.000 0.190 548 N C 1.796 177.299 175.510 -0.011 0.000 1.030 548 N CA 1.153 54.199 53.050 -0.007 0.000 0.849 548 N CB -0.098 38.388 38.487 -0.001 0.000 1.012 548 N HN 0.007 nan 8.380 nan 0.000 0.423 549 S N 1.257 116.957 115.700 0.001 0.000 2.374 549 S HA -0.076 4.393 4.470 -0.002 0.000 0.227 549 S C 1.997 176.582 174.600 -0.025 0.000 1.037 549 S CA 0.886 59.084 58.200 -0.003 0.000 1.024 549 S CB -0.247 62.968 63.200 0.025 0.000 0.861 549 S HN 0.251 nan 8.310 nan 0.000 0.456 550 L N 1.100 122.300 121.223 -0.039 0.000 2.141 550 L HA -0.114 4.225 4.340 -0.002 0.000 0.209 550 L C 1.915 178.749 176.870 -0.059 0.000 1.094 550 L CA 0.897 55.700 54.840 -0.063 0.000 0.763 550 L CB -0.564 41.445 42.059 -0.083 0.000 0.908 550 L HN 0.208 nan 8.230 nan 0.000 0.437 551 D N -0.294 120.078 120.400 -0.046 0.000 2.183 551 D HA -0.159 4.479 4.640 -0.002 0.000 0.203 551 D C 2.232 178.510 176.300 -0.037 0.000 0.969 551 D CA 0.936 54.910 54.000 -0.044 0.000 0.842 551 D CB -0.034 40.744 40.800 -0.037 0.000 0.957 551 D HN 0.371 nan 8.370 nan 0.000 0.484 552 Q N 0.176 119.958 119.800 -0.031 0.000 2.119 552 Q HA -0.058 4.281 4.340 -0.002 0.000 0.201 552 Q C 2.320 178.304 176.000 -0.027 0.000 0.972 552 Q CA 0.573 56.360 55.803 -0.027 0.000 0.847 552 Q CB 0.157 28.878 28.738 -0.029 0.000 0.903 552 Q HN 0.099 nan 8.270 nan 0.000 0.433 553 V N 0.621 120.516 119.914 -0.031 0.000 2.307 553 V HA -0.261 3.857 4.120 -0.002 0.000 0.245 553 V C 2.180 178.253 176.094 -0.034 0.000 1.045 553 V CA 1.805 64.090 62.300 -0.025 0.000 1.024 553 V CB -0.908 30.899 31.823 -0.026 0.000 0.651 553 V HN 0.420 nan 8.190 nan 0.000 0.449 554 A N 0.018 122.804 122.820 -0.057 0.000 2.024 554 A HA -0.179 4.139 4.320 -0.002 0.000 0.220 554 A C 1.747 179.312 177.584 -0.031 0.000 1.164 554 A CA 1.757 53.754 52.037 -0.067 0.000 0.643 554 A CB -0.448 18.507 19.000 -0.074 0.000 0.806 554 A HN 0.612 nan 8.150 nan 0.000 0.451 555 N N -1.048 117.648 118.700 -0.008 0.000 2.273 555 N HA 0.037 4.775 4.740 -0.002 0.000 0.231 555 N C -0.200 175.369 175.510 0.098 0.000 1.134 555 N CA 0.081 53.143 53.050 0.020 0.000 0.856 555 N CB -0.179 38.307 38.487 -0.002 0.000 1.068 555 N HN 0.624 nan 8.380 nan 0.000 0.510 556 H N 0.399 119.444 119.070 -0.041 0.000 2.820 556 H HA -0.151 4.403 4.556 -0.002 0.000 0.295 556 H C -0.384 174.934 175.328 -0.018 0.000 1.187 556 H CA 0.856 56.888 56.048 -0.027 0.000 1.144 556 H CB -0.814 28.932 29.762 -0.027 0.000 1.354 556 H HN 0.460 nan 8.280 nan 0.000 0.395 557 E N -0.711 119.465 120.200 -0.041 0.000 2.538 557 E HA 0.526 4.875 4.350 -0.002 0.000 0.207 557 E C 0.234 176.783 176.600 -0.085 0.000 1.002 557 E CA 0.470 56.834 56.400 -0.061 0.000 0.952 557 E CB 1.159 30.843 29.700 -0.026 0.000 1.031 557 E HN 0.467 nan 8.360 nan 0.000 0.476 558 A N 1.053 123.812 122.820 -0.102 0.000 2.594 558 A HA 0.326 4.645 4.320 -0.002 0.000 0.296 558 A C -1.484 176.062 177.584 -0.065 0.000 1.061 558 A CA -0.762 51.228 52.037 -0.079 0.000 0.689 558 A CB 1.490 20.461 19.000 -0.048 0.000 1.280 558 A HN -0.011 nan 8.150 nan 0.000 0.406 559 E N 2.353 122.527 120.200 -0.043 0.000 2.174 559 E HA 0.178 4.527 4.350 -0.002 0.000 0.282 559 E C 0.821 177.454 176.600 0.055 0.000 0.992 559 E CA -0.695 55.719 56.400 0.024 0.000 0.803 559 E CB 0.532 30.226 29.700 -0.011 0.000 1.090 559 E HN 0.827 nan 8.360 nan 0.000 0.396 560 W N 6.744 127.971 121.300 -0.122 0.000 2.321 560 W HA -0.195 4.464 4.660 -0.002 0.000 0.306 560 W C 0.816 177.218 176.519 -0.195 0.000 1.217 560 W CA 0.907 58.149 57.345 -0.171 0.000 1.257 560 W CB -0.631 28.704 29.460 -0.210 0.000 1.145 560 W HN 0.461 nan 8.180 nan 0.000 0.509 561 K N 0.853 120.682 120.400 -0.951 0.000 2.097 561 K HA -0.035 4.283 4.320 -0.002 0.000 0.205 561 K C 2.640 179.019 176.600 -0.368 0.000 1.050 561 K CA 1.778 57.546 56.287 -0.864 0.000 0.938 561 K CB -0.486 31.585 32.500 -0.716 0.000 0.718 561 K HN 0.156 nan 8.250 nan 0.000 0.442 562 A N 0.932 123.631 122.820 -0.201 0.000 1.930 562 A HA -0.097 4.222 4.320 -0.002 0.000 0.217 562 A C 2.322 179.892 177.584 -0.023 0.000 1.175 562 A CA 1.179 53.180 52.037 -0.061 0.000 0.627 562 A CB -0.499 18.478 19.000 -0.040 0.000 0.815 562 A HN 0.062 nan 8.150 nan 0.000 0.443 563 V N -0.039 119.834 119.914 -0.067 0.000 2.427 563 V HA -0.215 3.903 4.120 -0.002 0.000 0.248 563 V C 2.515 178.606 176.094 -0.005 0.000 1.051 563 V CA 1.812 64.105 62.300 -0.011 0.000 1.048 563 V CB -0.602 31.202 31.823 -0.031 0.000 0.666 563 V HN 0.564 nan 8.190 nan 0.000 0.456 564 L N -0.500 120.582 121.223 -0.235 0.000 2.109 564 L HA -0.127 4.212 4.340 -0.002 0.000 0.207 564 L C 2.353 179.196 176.870 -0.045 0.000 1.086 564 L CA 1.264 55.847 54.840 -0.429 0.000 0.760 564 L CB -0.608 40.585 42.059 -1.443 0.000 0.910 564 L HN 0.339 nan 8.230 nan 0.000 0.437 565 D N -1.044 119.400 120.400 0.073 0.000 2.117 565 D HA -0.237 4.402 4.640 -0.002 0.000 0.197 565 D C 2.008 178.473 176.300 0.276 0.000 0.987 565 D CA 1.237 55.442 54.000 0.342 0.000 0.829 565 D CB -0.218 40.728 40.800 0.244 0.000 0.961 565 D HN 0.381 nan 8.370 nan 0.000 0.460 566 H N -0.365 118.783 119.070 0.128 0.000 2.357 566 H HA -0.139 4.416 4.556 -0.002 0.000 0.301 566 H C 2.166 177.565 175.328 0.119 0.000 1.082 566 H CA 1.116 57.225 56.048 0.101 0.000 1.342 566 H CB -0.194 29.614 29.762 0.078 0.000 1.389 566 H HN 0.143 nan 8.280 nan 0.000 0.511 567 F N 0.657 120.653 119.950 0.076 0.000 2.102 567 F HA -0.188 4.337 4.527 -0.002 0.000 0.298 567 F C 2.235 178.114 175.800 0.132 0.000 1.105 567 F CA 1.344 59.375 58.000 0.051 0.000 1.239 567 F CB -1.153 37.865 39.000 0.030 0.000 0.991 567 F HN 0.060 nan 8.300 nan 0.000 0.474 568 F N 0.735 120.414 119.950 -0.450 0.000 2.216 568 F HA -0.110 4.416 4.527 -0.002 0.000 0.300 568 F C 2.813 178.478 175.800 -0.224 0.000 1.085 568 F CA 1.510 59.274 58.000 -0.393 0.000 1.326 568 F CB -1.077 38.027 39.000 0.174 0.000 1.027 568 F HN 0.206 nan 8.300 nan 0.000 0.497 569 S N -0.064 115.531 115.700 -0.175 0.000 2.348 569 S HA -0.204 4.265 4.470 -0.002 0.000 0.221 569 S C 1.909 176.306 174.600 -0.339 0.000 1.033 569 S CA 1.854 59.910 58.200 -0.240 0.000 1.010 569 S CB -0.562 62.546 63.200 -0.154 0.000 0.891 569 S HN 0.439 nan 8.310 nan 0.000 0.442 570 D N 0.136 120.311 120.400 -0.375 0.000 2.144 570 D HA -0.064 4.575 4.640 -0.002 0.000 0.199 570 D C 1.585 177.694 176.300 -0.318 0.000 0.984 570 D CA 0.854 54.649 54.000 -0.341 0.000 0.834 570 D CB -0.462 40.136 40.800 -0.337 0.000 0.955 570 D HN 0.499 nan 8.370 nan 0.000 0.465 571 F N 2.033 121.657 119.950 -0.542 0.000 2.075 571 F HA -0.218 4.308 4.527 -0.002 0.000 0.297 571 F C 2.525 178.075 175.800 -0.417 0.000 1.113 571 F CA 2.189 59.897 58.000 -0.486 0.000 1.218 571 F CB -0.742 37.803 39.000 -0.758 0.000 0.984 571 F HN -0.036 nan 8.300 nan 0.000 0.472 572 T N -1.571 112.573 114.554 -0.683 0.000 2.833 572 T HA -0.261 4.088 4.350 -0.002 0.000 0.269 572 T C 1.917 176.328 174.700 -0.482 0.000 1.054 572 T CA 1.442 63.152 62.100 -0.649 0.000 1.135 572 T CB -0.803 67.687 68.868 -0.631 0.000 0.869 572 T HN 0.586 nan 8.240 nan 0.000 0.466 573 Q N 0.963 120.512 119.800 -0.418 0.000 2.084 573 Q HA -0.181 4.158 4.340 -0.002 0.000 0.202 573 Q C 2.490 178.255 176.000 -0.392 0.000 0.978 573 Q CA 1.424 57.029 55.803 -0.331 0.000 0.844 573 Q CB -0.224 28.350 28.738 -0.274 0.000 0.898 573 Q HN 0.688 nan 8.270 nan 0.000 0.426 574 Q N 0.009 119.519 119.800 -0.482 0.000 2.016 574 Q HA -0.156 4.183 4.340 -0.002 0.000 0.200 574 Q C 2.188 177.697 176.000 -0.818 0.000 0.978 574 Q CA 1.409 56.837 55.803 -0.625 0.000 0.833 574 Q CB -0.158 28.232 28.738 -0.580 0.000 0.895 574 Q HN 0.353 nan 8.270 nan 0.000 0.427 575 L N 1.359 122.131 121.223 -0.751 0.000 2.042 575 L HA -0.225 4.114 4.340 -0.002 0.000 0.210 575 L C 1.495 178.156 176.870 -0.348 0.000 1.076 575 L CA 1.917 56.450 54.840 -0.512 0.000 0.749 575 L CB -0.487 41.249 42.059 -0.539 0.000 0.893 575 L HN 0.153 nan 8.230 nan 0.000 0.432 576 D N 0.061 120.267 120.400 -0.324 0.000 2.123 576 D HA -0.232 4.407 4.640 -0.002 0.000 0.196 576 D C 2.087 178.263 176.300 -0.206 0.000 0.992 576 D CA 1.915 55.786 54.000 -0.215 0.000 0.833 576 D CB -0.116 40.571 40.800 -0.189 0.000 0.954 576 D HN 0.624 nan 8.370 nan 0.000 0.455 577 K N 0.523 120.766 120.400 -0.262 0.000 2.296 577 K HA 0.175 4.494 4.320 -0.002 0.000 0.200 577 K C 2.046 178.506 176.600 -0.233 0.000 1.048 577 K CA 0.979 57.130 56.287 -0.225 0.000 0.966 577 K CB 0.024 32.383 32.500 -0.234 0.000 0.754 577 K HN -0.027 nan 8.250 nan 0.000 0.466 578 A N 2.311 124.936 122.820 -0.325 0.000 1.930 578 A HA -0.148 4.171 4.320 -0.002 0.000 0.217 578 A C 1.775 179.294 177.584 -0.109 0.000 1.175 578 A CA 1.416 53.294 52.037 -0.265 0.000 0.627 578 A CB -0.382 18.378 19.000 -0.401 0.000 0.815 578 A HN 0.486 nan 8.150 nan 0.000 0.443 579 E N 0.216 120.358 120.200 -0.096 0.000 2.347 579 E HA -0.059 4.290 4.350 -0.002 0.000 0.196 579 E C 0.366 176.938 176.600 -0.046 0.000 1.008 579 E CA 0.313 56.685 56.400 -0.047 0.000 0.852 579 E CB -0.011 29.663 29.700 -0.043 0.000 0.783 579 E HN 0.532 nan 8.360 nan 0.000 0.505 580 K N 1.616 121.975 120.400 -0.068 0.000 2.180 580 K HA 0.044 4.363 4.320 -0.002 0.000 0.251 580 K C -0.023 176.552 176.600 -0.042 0.000 1.014 580 K CA -0.471 55.783 56.287 -0.056 0.000 0.913 580 K CB 0.411 32.869 32.500 -0.070 0.000 1.008 580 K HN -0.068 nan 8.250 nan 0.000 0.490 581 D N 1.605 121.986 120.400 -0.032 0.000 2.400 581 D HA -0.021 4.618 4.640 -0.002 0.000 0.238 581 D C -1.679 174.604 176.300 -0.028 0.000 1.157 581 D CA -1.378 52.608 54.000 -0.023 0.000 0.889 581 D CB 0.390 41.179 40.800 -0.019 0.000 1.199 581 D HN 0.204 nan 8.370 nan 0.000 0.436 582 P HA -0.147 nan 4.420 nan 0.000 0.219 582 P C 1.121 178.406 177.300 -0.025 0.000 1.146 582 P CA 1.091 64.177 63.100 -0.022 0.000 0.808 582 P CB 0.172 31.866 31.700 -0.011 0.000 0.779 583 E N 0.339 120.526 120.200 -0.022 0.000 2.409 583 E HA -0.170 4.179 4.350 -0.002 0.000 0.198 583 E C 0.788 177.371 176.600 -0.029 0.000 1.024 583 E CA 1.085 57.472 56.400 -0.022 0.000 0.861 583 E CB -0.733 28.956 29.700 -0.017 0.000 0.788 583 E HN 0.464 nan 8.360 nan 0.000 0.521 584 E N -0.027 120.151 120.200 -0.036 0.000 2.501 584 E HA 0.277 4.626 4.350 -0.002 0.000 0.201 584 E C 0.601 177.166 176.600 -0.057 0.000 1.016 584 E CA 0.181 56.554 56.400 -0.045 0.000 0.920 584 E CB 0.817 30.488 29.700 -0.048 0.000 1.023 584 E HN 0.376 nan 8.360 nan 0.000 0.474 585 G N 1.330 110.096 108.800 -0.055 0.000 2.159 585 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.227 585 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.227 585 G C 0.582 175.431 174.900 -0.084 0.000 0.986 585 G CA -0.347 44.712 45.100 -0.068 0.000 0.651 585 G HN 0.472 nan 8.290 nan 0.000 0.523 586 G N -0.572 108.184 108.800 -0.073 0.000 2.634 586 G HA2 0.507 4.466 3.960 -0.002 0.000 0.255 586 G HA3 0.507 4.466 3.960 -0.002 0.000 0.255 586 G C 0.552 175.418 174.900 -0.056 0.000 1.205 586 G CA 0.130 45.183 45.100 -0.079 0.000 0.884 586 G HN 0.856 nan 8.290 nan 0.000 0.549 587 M N 0.332 119.905 119.600 -0.045 0.000 2.251 587 M HA 0.116 4.595 4.480 -0.002 0.000 0.343 587 M C 0.644 176.948 176.300 0.006 0.000 1.245 587 M CA 0.206 55.503 55.300 -0.005 0.000 1.061 587 M CB 0.363 32.988 32.600 0.041 0.000 1.723 587 M HN 0.414 nan 8.290 nan 0.000 0.449 588 R N 6.207 126.714 120.500 0.012 0.000 2.442 588 R HA 0.296 4.635 4.340 -0.002 0.000 0.291 588 R C -2.258 174.059 176.300 0.028 0.000 1.069 588 R CA -1.290 54.819 56.100 0.015 0.000 1.022 588 R CB -0.054 30.254 30.300 0.014 0.000 0.976 588 R HN 0.476 nan 8.270 nan 0.000 0.443 589 P HA 0.008 nan 4.420 nan 0.000 0.278 589 P C -0.844 176.479 177.300 0.038 0.000 1.238 589 P CA -0.424 62.698 63.100 0.037 0.000 0.794 589 P CB 0.663 32.382 31.700 0.032 0.000 0.955 590 N N 2.078 120.806 118.700 0.048 0.000 2.819 590 N HA 0.011 4.750 4.740 -0.002 0.000 0.284 590 N C -0.158 175.377 175.510 0.041 0.000 1.196 590 N CA -0.023 53.055 53.050 0.047 0.000 1.114 590 N CB -0.341 38.181 38.487 0.060 0.000 1.437 590 N HN 0.382 nan 8.380 nan 0.000 0.518 591 Q N 1.074 120.894 119.800 0.033 0.000 2.451 591 Q HA 0.460 4.799 4.340 -0.002 0.000 0.281 591 Q C -1.250 174.764 176.000 0.024 0.000 1.099 591 Q CA -0.975 54.845 55.803 0.028 0.000 0.806 591 Q CB 1.484 30.237 28.738 0.025 0.000 1.419 591 Q HN 0.116 nan 8.270 nan 0.000 0.427 592 M N 3.406 123.019 119.600 0.022 0.000 2.066 592 M HA 0.264 4.742 4.480 -0.002 0.000 0.264 592 M C -1.471 174.838 176.300 0.016 0.000 0.886 592 M CA -0.629 54.682 55.300 0.019 0.000 0.810 592 M CB 1.134 33.746 32.600 0.020 0.000 1.451 592 M HN 0.660 nan 8.290 nan 0.000 0.373 593 V N 4.907 124.829 119.914 0.014 0.000 2.694 593 V HA 0.015 4.134 4.120 -0.002 0.000 0.306 593 V C 1.332 177.433 176.094 0.010 0.000 1.054 593 V CA -0.225 62.082 62.300 0.012 0.000 1.161 593 V CB -0.296 31.532 31.823 0.010 0.000 0.916 593 V HN 0.802 nan 8.190 nan 0.000 0.490 594 L N 3.336 124.565 121.223 0.010 0.000 2.440 594 L HA 0.206 4.545 4.340 -0.002 0.000 0.184 594 L C 1.502 178.376 176.870 0.007 0.000 1.111 594 L CA 0.020 54.865 54.840 0.009 0.000 0.910 594 L CB -0.713 41.351 42.059 0.008 0.000 1.455 594 L HN 0.552 nan 8.230 nan 0.000 0.523 595 T N -0.684 113.874 114.554 0.007 0.000 2.915 595 T HA -0.018 4.331 4.350 -0.002 0.000 0.269 595 T C 0.977 175.680 174.700 0.005 0.000 1.071 595 T CA 1.158 63.261 62.100 0.005 0.000 1.132 595 T CB -0.330 68.541 68.868 0.005 0.000 0.878 595 T HN 0.825 nan 8.240 nan 0.000 0.479 596 S N 0.000 115.703 115.700 0.005 0.000 2.498 596 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 596 S CA 0.000 58.203 58.200 0.004 0.000 1.107 596 S CB 0.000 63.202 63.200 0.004 0.000 0.593 596 S HN 0.000 nan 8.310 nan 0.000 0.517