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 1cy4_1_A DATA FIRST_RESID 2 DATA SEQUENCE GKALVIVESP AKAKTINKYL GSDYVVKSSV GHIRDLPTXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX DERGALVNRM GVDPWHNWEA HYEVLPGKEK VVSELKQLAE DATA SEQUENCE KADHIYLATD LDREGEAIAW HLREVIGGDD ARYSRVVFNE ITKNAIRQAF DATA SEQUENCE NKPGELNIDR VNAQQARRFM DRVVGYMVSP LLWKKIARGL SAGRVQSVAV DATA SEQUENCE RLVVEREREI KAFVPEEFWE VDASTTTPSG EALALQVTHQ NDKPFRPVNK DATA SEQUENCE EQTQAAVSLL EKARYSVLER EDKPTTSKPG APFITSTLQQ AASTRLGFGV DATA SEQUENCE KKTMMMAQRL YEAGYITYMR TDSTNLSQDA VNMVRGYISD NFGKKYLPES DATA SEQUENCE PNQYAXXXXX XXXHEAIRPS 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 0.000 174.885 174.900 -0.025 0.000 0.946 2 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 3 K N 0.865 121.251 120.400 -0.024 0.000 2.149 3 K HA 0.629 4.948 4.320 -0.002 0.000 0.245 3 K C -0.039 176.569 176.600 0.013 0.000 1.024 3 K CA 0.291 56.557 56.287 -0.036 0.000 0.899 3 K CB 1.148 33.634 32.500 -0.023 0.000 1.038 3 K HN 0.514 nan 8.250 nan 0.000 0.496 4 A N 1.089 123.927 122.820 0.029 0.000 2.320 4 A HA 0.500 4.819 4.320 -0.002 0.000 0.334 4 A C -1.305 176.436 177.584 0.262 0.000 1.147 4 A CA -0.683 51.482 52.037 0.213 0.000 0.820 4 A CB 0.830 20.046 19.000 0.359 0.000 1.218 4 A HN 0.486 nan 8.150 nan 0.000 0.482 5 L N 2.295 123.696 121.223 0.297 0.000 2.307 5 L HA 0.699 5.038 4.340 -0.002 0.000 0.284 5 L C -0.915 176.168 176.870 0.354 0.000 1.023 5 L CA -0.190 54.793 54.840 0.239 0.000 0.810 5 L CB 1.672 43.808 42.059 0.128 0.000 1.231 5 L HN 0.388 nan 8.230 nan 0.000 0.423 6 V N 6.606 126.690 119.914 0.283 0.000 2.531 6 V HA 0.505 4.624 4.120 -0.002 0.000 0.301 6 V C -0.141 176.073 176.094 0.200 0.000 1.034 6 V CA -0.455 62.030 62.300 0.307 0.000 0.865 6 V CB 1.648 33.620 31.823 0.248 0.000 0.995 6 V HN 0.613 nan 8.190 nan 0.000 0.424 7 I N 5.687 126.375 120.570 0.196 0.000 2.404 7 I HA 0.704 4.873 4.170 -0.002 0.000 0.293 7 I C -0.236 175.956 176.117 0.125 0.000 0.992 7 I CA -0.846 60.533 61.300 0.131 0.000 1.149 7 I CB 1.965 40.029 38.000 0.106 0.000 1.315 7 I HN 0.520 nan 8.210 nan 0.000 0.446 8 V N 2.543 122.515 119.914 0.097 0.000 3.126 8 V HA 0.530 4.649 4.120 -0.002 0.000 0.314 8 V C 0.596 176.724 176.094 0.057 0.000 1.138 8 V CA -0.623 61.733 62.300 0.093 0.000 1.034 8 V CB 1.938 33.824 31.823 0.105 0.000 1.075 8 V HN 0.819 nan 8.190 nan 0.000 0.442 9 E N 0.974 121.204 120.200 0.051 0.000 2.478 9 E HA 0.139 4.488 4.350 -0.002 0.000 0.194 9 E C 0.588 177.215 176.600 0.044 0.000 1.045 9 E CA 0.902 57.320 56.400 0.030 0.000 0.868 9 E CB 0.309 30.011 29.700 0.003 0.000 0.885 9 E HN 0.983 nan 8.360 nan 0.000 0.505 10 S N -0.654 115.075 115.700 0.049 0.000 2.556 10 S HA 0.453 4.922 4.470 -0.002 0.000 0.271 10 S C -2.581 172.032 174.600 0.022 0.000 1.135 10 S CA -1.362 56.863 58.200 0.041 0.000 0.858 10 S CB 2.489 65.721 63.200 0.052 0.000 1.114 10 S HN -0.332 nan 8.310 nan 0.000 0.468 11 P HA -0.052 nan 4.420 nan 0.000 0.214 11 P C 1.741 179.028 177.300 -0.022 0.000 1.163 11 P CA 2.324 65.422 63.100 -0.004 0.000 0.883 11 P CB -0.200 31.499 31.700 -0.002 0.000 0.788 12 A N -0.149 122.658 122.820 -0.022 0.000 1.948 12 A HA -0.282 4.037 4.320 -0.002 0.000 0.220 12 A C 2.275 179.816 177.584 -0.071 0.000 1.177 12 A CA 2.163 54.173 52.037 -0.046 0.000 0.636 12 A CB -1.305 17.676 19.000 -0.033 0.000 0.815 12 A HN 0.163 nan 8.150 nan 0.000 0.449 13 K N -0.613 119.760 120.400 -0.046 0.000 2.155 13 K HA 0.033 4.352 4.320 -0.002 0.000 0.203 13 K C 2.077 178.642 176.600 -0.058 0.000 1.052 13 K CA 0.982 57.235 56.287 -0.056 0.000 0.948 13 K CB -0.265 32.242 32.500 0.011 0.000 0.728 13 K HN 0.386 nan 8.250 nan 0.000 0.448 14 A N 1.551 124.347 122.820 -0.040 0.000 1.897 14 A HA -0.150 4.169 4.320 -0.002 0.000 0.215 14 A C 2.021 179.549 177.584 -0.094 0.000 1.181 14 A CA 1.413 53.422 52.037 -0.046 0.000 0.620 14 A CB -0.390 18.597 19.000 -0.022 0.000 0.821 14 A HN 0.297 nan 8.150 nan 0.000 0.443 15 K N -0.598 119.741 120.400 -0.102 0.000 2.025 15 K HA -0.134 4.184 4.320 -0.002 0.000 0.207 15 K C 2.002 178.481 176.600 -0.202 0.000 1.049 15 K CA 1.917 58.124 56.287 -0.132 0.000 0.933 15 K CB -0.392 32.041 32.500 -0.112 0.000 0.714 15 K HN 0.441 nan 8.250 nan 0.000 0.438 16 T N 1.998 116.426 114.554 -0.210 0.000 2.708 16 T HA -0.149 4.200 4.350 -0.002 0.000 0.266 16 T C 1.827 176.312 174.700 -0.359 0.000 1.037 16 T CA 1.433 63.365 62.100 -0.279 0.000 1.146 16 T CB -0.185 68.544 68.868 -0.231 0.000 0.865 16 T HN 0.288 nan 8.240 nan 0.000 0.435 17 I N 1.167 121.587 120.570 -0.250 0.000 2.614 17 I HA -0.131 4.038 4.170 -0.002 0.000 0.258 17 I C 2.219 178.153 176.117 -0.305 0.000 1.189 17 I CA 0.850 62.005 61.300 -0.243 0.000 1.462 17 I CB -0.122 37.771 38.000 -0.178 0.000 1.092 17 I HN 0.145 nan 8.210 nan 0.000 0.442 18 N N 1.377 119.909 118.700 -0.281 0.000 2.309 18 N HA -0.170 4.568 4.740 -0.002 0.000 0.182 18 N C 1.519 176.835 175.510 -0.324 0.000 1.018 18 N CA 0.981 53.883 53.050 -0.247 0.000 0.876 18 N CB 0.003 38.384 38.487 -0.177 0.000 0.972 18 N HN 0.422 nan 8.380 nan 0.000 0.434 19 K N -0.343 119.740 120.400 -0.528 0.000 2.362 19 K HA -0.106 4.213 4.320 -0.002 0.000 0.200 19 K C 0.303 176.503 176.600 -0.667 0.000 1.046 19 K CA 0.832 56.712 56.287 -0.678 0.000 0.952 19 K CB 0.089 31.985 32.500 -1.006 0.000 0.753 19 K HN 0.325 nan 8.250 nan 0.000 0.466 20 Y N -0.324 119.866 120.300 -0.183 0.000 2.588 20 Y HA 0.304 4.853 4.550 -0.002 0.000 0.247 20 Y C 0.102 175.839 175.900 -0.272 0.000 1.157 20 Y CA -0.500 57.478 58.100 -0.202 0.000 1.215 20 Y CB 0.411 38.740 38.460 -0.218 0.000 1.245 20 Y HN -0.191 nan 8.280 nan 0.000 0.534 21 L N 0.233 121.332 121.223 -0.206 0.000 2.313 21 L HA 0.641 4.980 4.340 -0.002 0.000 0.283 21 L C 1.068 177.912 176.870 -0.043 0.000 1.013 21 L CA -0.906 53.761 54.840 -0.289 0.000 0.816 21 L CB 1.519 43.269 42.059 -0.516 0.000 1.236 21 L HN 0.257 nan 8.230 nan 0.000 0.419 22 G N 1.291 110.160 108.800 0.116 0.000 2.518 22 G HA2 -0.004 3.955 3.960 -0.002 0.000 0.284 22 G HA3 -0.004 3.955 3.960 -0.002 0.000 0.284 22 G C 0.874 175.811 174.900 0.062 0.000 1.362 22 G CA -0.086 45.071 45.100 0.095 0.000 1.065 22 G HN 0.672 nan 8.290 nan 0.000 0.561 23 S N -0.083 115.613 115.700 -0.006 0.000 2.428 23 S HA -0.055 4.414 4.470 -0.002 0.000 0.230 23 S C 1.572 176.127 174.600 -0.074 0.000 1.014 23 S CA 1.137 59.318 58.200 -0.033 0.000 0.957 23 S CB -0.055 63.122 63.200 -0.038 0.000 0.784 23 S HN 0.587 nan 8.310 nan 0.000 0.499 24 D N 0.187 120.482 120.400 -0.176 0.000 2.363 24 D HA 0.037 4.676 4.640 -0.002 0.000 0.226 24 D C -0.506 175.566 176.300 -0.380 0.000 1.020 24 D CA 0.579 54.399 54.000 -0.301 0.000 0.892 24 D CB 0.012 40.554 40.800 -0.430 0.000 0.900 24 D HN 0.395 nan 8.370 nan 0.000 0.531 25 Y N -0.003 120.258 120.300 -0.066 0.000 2.409 25 Y HA 0.388 4.937 4.550 -0.002 0.000 0.339 25 Y C 0.218 176.087 175.900 -0.051 0.000 1.033 25 Y CA -0.981 57.074 58.100 -0.075 0.000 1.094 25 Y CB 1.998 40.342 38.460 -0.194 0.000 1.210 25 Y HN -0.389 nan 8.280 nan 0.000 0.456 26 V N 4.503 124.513 119.914 0.159 0.000 2.349 26 V HA 0.333 4.451 4.120 -0.002 0.000 0.284 26 V C -0.522 175.626 176.094 0.089 0.000 1.014 26 V CA -0.913 61.439 62.300 0.087 0.000 0.826 26 V CB 1.167 33.030 31.823 0.068 0.000 1.009 26 V HN 0.547 nan 8.190 nan 0.000 0.431 27 V N 4.575 124.516 119.914 0.045 0.000 2.607 27 V HA 0.635 4.754 4.120 -0.002 0.000 0.289 27 V C 0.008 176.123 176.094 0.035 0.000 1.053 27 V CA -0.412 61.910 62.300 0.036 0.000 0.996 27 V CB 1.667 33.482 31.823 -0.014 0.000 0.995 27 V HN 0.822 nan 8.190 nan 0.000 0.476 28 K N 2.871 123.302 120.400 0.050 0.000 2.550 28 K HA 0.462 4.781 4.320 -0.002 0.000 0.252 28 K C -0.605 176.021 176.600 0.044 0.000 0.943 28 K CA -0.268 56.043 56.287 0.041 0.000 0.806 28 K CB 2.032 34.559 32.500 0.045 0.000 1.289 28 K HN 0.777 nan 8.250 nan 0.000 0.435 29 S N 1.777 117.496 115.700 0.032 0.000 2.438 29 S HA 0.201 4.670 4.470 -0.002 0.000 0.293 29 S C 0.863 175.481 174.600 0.030 0.000 1.141 29 S CA 0.036 58.256 58.200 0.033 0.000 1.080 29 S CB 1.221 64.436 63.200 0.025 0.000 0.978 29 S HN 0.687 nan 8.310 nan 0.000 0.479 30 S N 2.771 118.489 115.700 0.030 0.000 2.469 30 S HA -0.081 4.388 4.470 -0.002 0.000 0.238 30 S C 0.839 175.455 174.600 0.026 0.000 0.998 30 S CA 0.399 58.612 58.200 0.023 0.000 0.957 30 S CB -1.087 62.120 63.200 0.010 0.000 0.764 30 S HN 1.573 nan 8.310 nan 0.000 0.514 31 V N 1.232 121.164 119.914 0.031 0.000 6.125 31 V HA 0.066 4.185 4.120 -0.002 0.000 0.281 31 V C 0.904 177.030 176.094 0.054 0.000 0.591 31 V CA 0.616 62.940 62.300 0.038 0.000 0.617 31 V CB -2.548 29.294 31.823 0.031 0.000 0.336 31 V HN 1.406 nan 8.190 nan 0.000 0.650 32 G N 0.543 109.386 108.800 0.071 0.000 2.265 32 G HA2 0.092 4.051 3.960 -0.002 0.000 0.246 32 G HA3 0.092 4.051 3.960 -0.002 0.000 0.246 32 G C -0.305 174.678 174.900 0.137 0.000 1.299 32 G CA 0.303 45.487 45.100 0.139 0.000 1.117 32 G HN 0.575 nan 8.290 nan 0.000 0.485 33 H N 0.069 119.130 119.070 -0.014 0.000 2.648 33 H HA 0.410 4.965 4.556 -0.002 0.000 0.265 33 H C 2.321 177.599 175.328 -0.082 0.000 0.961 33 H CA 0.659 56.678 56.048 -0.048 0.000 1.185 33 H CB 0.276 30.001 29.762 -0.061 0.000 1.449 33 H HN 0.543 nan 8.280 nan 0.000 0.523 34 I N -0.885 119.715 120.570 0.049 0.000 4.588 34 I HA -0.420 3.749 4.170 -0.002 0.000 0.053 34 I C 0.898 177.005 176.117 -0.016 0.000 0.617 34 I CA 1.609 62.911 61.300 0.004 0.000 0.853 34 I CB -0.831 37.157 38.000 -0.021 0.000 0.779 34 I HN 0.310 nan 8.210 nan 0.000 0.163 35 R N 0.953 121.395 120.500 -0.096 0.000 2.725 35 R HA 0.567 4.906 4.340 -0.002 0.000 0.277 35 R C -1.009 175.130 176.300 -0.269 0.000 0.987 35 R CA -0.378 55.650 56.100 -0.120 0.000 0.901 35 R CB 2.651 32.897 30.300 -0.090 0.000 1.207 35 R HN 0.390 nan 8.270 nan 0.000 0.463 36 D N 1.607 121.992 120.400 -0.025 0.000 2.879 36 D HA 0.233 4.871 4.640 -0.002 0.000 0.346 36 D C -1.141 175.362 176.300 0.337 0.000 1.390 36 D CA -0.470 53.586 54.000 0.092 0.000 0.838 36 D CB 0.987 41.812 40.800 0.042 0.000 1.416 36 D HN 0.343 nan 8.370 nan 0.000 0.493 37 L N 1.312 122.733 121.223 0.330 0.000 2.439 37 L HA 0.391 4.730 4.340 -0.002 0.000 0.261 37 L C -1.697 175.252 176.870 0.132 0.000 1.153 37 L CA -1.354 53.629 54.840 0.238 0.000 0.808 37 L CB 0.428 42.606 42.059 0.200 0.000 1.126 37 L HN 0.286 nan 8.230 nan 0.000 0.460 38 P HA -0.040 nan 4.420 nan 0.000 0.272 38 P C -0.190 177.167 177.300 0.097 0.000 1.225 38 P CA 0.275 63.414 63.100 0.066 0.000 0.800 38 P CB 0.181 31.896 31.700 0.026 0.000 0.894 63 E N 0.497 119.920 120.200 -1.296 0.000 2.212 63 E HA 0.650 4.998 4.350 -0.002 0.000 0.270 63 E C -0.426 175.773 176.600 -0.669 0.000 0.956 63 E CA -1.058 54.394 56.400 -1.580 0.000 0.825 63 E CB 2.457 31.512 29.700 -1.075 0.000 1.167 63 E HN 0.105 nan 8.360 nan 0.000 0.400 64 R N 0.803 121.018 120.500 -0.474 0.000 2.435 64 R HA 0.379 4.718 4.340 -0.002 0.000 0.308 64 R C 0.919 177.181 176.300 -0.063 0.000 0.975 64 R CA -0.003 55.987 56.100 -0.183 0.000 0.867 64 R CB 0.911 31.151 30.300 -0.102 0.000 1.171 64 R HN 0.760 nan 8.270 nan 0.000 0.470 65 G N 2.737 111.510 108.800 -0.045 0.000 2.507 65 G HA2 -0.376 3.583 3.960 -0.002 0.000 0.221 65 G HA3 -0.376 3.583 3.960 -0.002 0.000 0.221 65 G C 1.204 176.113 174.900 0.016 0.000 1.119 65 G CA 1.009 46.104 45.100 -0.009 0.000 0.751 65 G HN 0.723 nan 8.290 nan 0.000 0.574 66 A N 0.426 123.258 122.820 0.020 0.000 1.883 66 A HA 0.036 4.355 4.320 -0.002 0.000 0.217 66 A C 2.402 180.036 177.584 0.084 0.000 1.186 66 A CA 1.476 53.540 52.037 0.046 0.000 0.624 66 A CB -0.506 18.523 19.000 0.047 0.000 0.822 66 A HN 0.382 nan 8.150 nan 0.000 0.444 67 L N -0.208 121.081 121.223 0.110 0.000 2.056 67 L HA -0.139 4.200 4.340 -0.002 0.000 0.207 67 L C 2.480 179.441 176.870 0.152 0.000 1.078 67 L CA 1.323 56.269 54.840 0.176 0.000 0.749 67 L CB -0.249 41.950 42.059 0.235 0.000 0.901 67 L HN 0.274 nan 8.230 nan 0.000 0.433 68 V N 0.313 120.303 119.914 0.128 0.000 2.392 68 V HA -0.335 3.783 4.120 -0.002 0.000 0.249 68 V C 2.063 178.156 176.094 -0.002 0.000 1.059 68 V CA 2.268 64.613 62.300 0.074 0.000 1.051 68 V CB -0.815 31.057 31.823 0.083 0.000 0.658 68 V HN 0.564 nan 8.190 nan 0.000 0.455 69 N N -0.248 118.452 118.700 0.000 0.000 2.171 69 N HA -0.120 4.619 4.740 -0.002 0.000 0.184 69 N C 2.024 177.518 175.510 -0.027 0.000 1.021 69 N CA 0.924 53.945 53.050 -0.049 0.000 0.854 69 N CB -0.134 38.327 38.487 -0.043 0.000 0.994 69 N HN 0.461 nan 8.380 nan 0.000 0.426 70 R N 0.610 121.146 120.500 0.059 0.000 2.120 70 R HA -0.004 4.335 4.340 -0.002 0.000 0.234 70 R C 2.082 178.396 176.300 0.024 0.000 1.123 70 R CA 1.094 57.289 56.100 0.158 0.000 0.975 70 R CB -0.106 30.398 30.300 0.341 0.000 0.866 70 R HN 0.320 nan 8.270 nan 0.000 0.446 71 M N -1.424 118.091 119.600 -0.141 0.000 2.248 71 M HA 0.107 4.586 4.480 -0.002 0.000 0.265 71 M C 1.346 177.492 176.300 -0.257 0.000 1.079 71 M CA 1.264 56.323 55.300 -0.401 0.000 1.150 71 M CB 0.286 32.696 32.600 -0.317 0.000 1.366 71 M HN 0.447 nan 8.290 nan 0.000 0.433 72 G N 0.959 109.654 108.800 -0.175 0.000 2.141 72 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.242 72 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.242 72 G C -0.131 174.628 174.900 -0.236 0.000 0.982 72 G CA -0.043 44.964 45.100 -0.155 0.000 0.662 72 G HN 0.350 nan 8.290 nan 0.000 0.527 73 V N 0.080 119.821 119.914 -0.287 0.000 2.841 73 V HA 0.643 4.762 4.120 -0.002 0.000 0.310 73 V C -1.189 174.730 176.094 -0.292 0.000 1.090 73 V CA -0.912 61.133 62.300 -0.426 0.000 0.930 73 V CB 2.160 33.563 31.823 -0.699 0.000 1.014 73 V HN 0.205 nan 8.190 nan 0.000 0.425 74 D N 4.604 124.825 120.400 -0.297 0.000 2.464 74 D HA 0.410 5.049 4.640 -0.002 0.000 0.243 74 D C -2.083 173.794 176.300 -0.704 0.000 1.104 74 D CA -1.826 52.014 54.000 -0.265 0.000 0.883 74 D CB 2.476 43.252 40.800 -0.040 0.000 1.050 74 D HN 0.179 nan 8.370 nan 0.000 0.524 75 P HA -0.003 nan 4.420 nan 0.000 0.228 75 P C 0.923 177.117 177.300 -1.845 0.000 1.151 75 P CA 0.656 62.273 63.100 -2.471 0.000 0.770 75 P CB 0.190 30.062 31.700 -3.046 0.000 0.786 76 W N -2.283 118.569 121.300 -0.747 0.000 3.107 76 W HA 0.170 4.829 4.660 -0.002 0.000 0.293 76 W C 0.239 176.344 176.519 -0.690 0.000 1.239 76 W CA 0.339 57.340 57.345 -0.573 0.000 1.653 76 W CB -0.369 28.852 29.460 -0.398 0.000 1.068 76 W HN 0.173 nan 8.180 nan 0.000 0.615 77 H N 0.351 119.297 119.070 -0.207 0.000 2.429 77 H HA 0.171 4.726 4.556 -0.002 0.000 0.237 77 H C 0.209 175.401 175.328 -0.226 0.000 1.378 77 H CA -0.233 55.727 56.048 -0.147 0.000 1.170 77 H CB -0.660 29.057 29.762 -0.075 0.000 1.671 77 H HN -0.048 nan 8.280 nan 0.000 0.541 78 N N 1.485 120.007 118.700 -0.298 0.000 2.699 78 N HA -0.235 4.504 4.740 -0.002 0.000 0.256 78 N C -0.882 174.531 175.510 -0.162 0.000 0.993 78 N CA 0.496 53.393 53.050 -0.255 0.000 0.759 78 N CB -0.429 38.029 38.487 -0.048 0.000 0.906 78 N HN 0.750 nan 8.380 nan 0.000 0.541 79 W N -1.158 120.019 121.300 -0.205 0.000 5.770 79 W HA -0.230 4.429 4.660 -0.002 0.000 0.389 79 W C 0.565 177.011 176.519 -0.122 0.000 1.469 79 W CA 0.721 57.930 57.345 -0.227 0.000 0.975 79 W CB -1.983 27.345 29.460 -0.221 0.000 2.622 79 W HN 0.368 nan 8.180 nan 0.000 1.500 80 E N 1.309 121.508 120.200 -0.001 0.000 2.338 80 E HA 0.540 4.889 4.350 -0.002 0.000 0.272 80 E C 0.580 177.156 176.600 -0.041 0.000 1.029 80 E CA 0.299 56.723 56.400 0.041 0.000 0.872 80 E CB 0.722 30.433 29.700 0.019 0.000 1.015 80 E HN 0.229 nan 8.360 nan 0.000 0.417 81 A N 4.274 127.086 122.820 -0.014 0.000 2.299 81 A HA 0.356 4.675 4.320 -0.002 0.000 0.332 81 A C -1.074 176.396 177.584 -0.191 0.000 1.131 81 A CA -0.616 51.296 52.037 -0.208 0.000 0.844 81 A CB 1.249 20.052 19.000 -0.329 0.000 1.251 81 A HN 0.798 nan 8.150 nan 0.000 0.486 82 H N 1.259 120.123 119.070 -0.342 0.000 2.569 82 H HA 0.386 4.941 4.556 -0.002 0.000 0.247 82 H C -1.644 173.605 175.328 -0.131 0.000 1.346 82 H CA -0.460 55.487 56.048 -0.170 0.000 1.502 82 H CB -0.241 29.465 29.762 -0.093 0.000 1.512 82 H HN 0.544 nan 8.280 nan 0.000 0.502 83 Y N 1.488 121.948 120.300 0.268 0.000 2.301 83 Y HA 0.302 4.851 4.550 -0.002 0.000 0.328 83 Y C 0.696 176.723 175.900 0.212 0.000 1.242 83 Y CA -0.143 58.108 58.100 0.251 0.000 1.323 83 Y CB 0.979 39.606 38.460 0.279 0.000 1.266 83 Y HN 0.437 nan 8.280 nan 0.000 0.527 84 E N 0.555 120.954 120.200 0.332 0.000 2.308 84 E HA 0.471 4.820 4.350 -0.002 0.000 0.275 84 E C -1.335 175.347 176.600 0.137 0.000 0.890 84 E CA -1.248 55.280 56.400 0.214 0.000 0.754 84 E CB 2.374 32.189 29.700 0.193 0.000 1.207 84 E HN 0.444 nan 8.360 nan 0.000 0.426 85 V N 0.736 120.707 119.914 0.095 0.000 2.872 85 V HA 0.179 4.297 4.120 -0.002 0.000 0.307 85 V C 0.344 176.470 176.094 0.055 0.000 1.072 85 V CA -0.465 61.869 62.300 0.057 0.000 1.148 85 V CB -0.130 31.718 31.823 0.042 0.000 0.954 85 V HN 0.558 nan 8.190 nan 0.000 0.490 86 L N 3.624 124.872 121.223 0.042 0.000 2.476 86 L HA 0.360 4.699 4.340 -0.002 0.000 0.255 86 L C -1.974 174.916 176.870 0.035 0.000 1.218 86 L CA -1.601 53.262 54.840 0.039 0.000 0.819 86 L CB -0.114 41.966 42.059 0.035 0.000 1.119 86 L HN 0.466 nan 8.230 nan 0.000 0.485 87 P HA 0.047 nan 4.420 nan 0.000 0.267 87 P C 0.655 177.970 177.300 0.024 0.000 1.209 87 P CA 0.868 63.984 63.100 0.027 0.000 0.763 87 P CB 0.709 32.423 31.700 0.024 0.000 0.816 88 G N 3.337 112.151 108.800 0.022 0.000 2.245 88 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.264 88 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.264 88 G C 1.169 176.081 174.900 0.021 0.000 0.985 88 G CA 0.015 45.127 45.100 0.020 0.000 0.625 88 G HN 0.488 nan 8.290 nan 0.000 0.536 89 K N 0.453 120.867 120.400 0.024 0.000 2.525 89 K HA 0.105 4.424 4.320 -0.002 0.000 0.192 89 K C 1.930 178.542 176.600 0.021 0.000 1.029 89 K CA 1.025 57.326 56.287 0.023 0.000 1.029 89 K CB 0.206 32.722 32.500 0.027 0.000 0.814 89 K HN 0.521 nan 8.250 nan 0.000 0.503 90 E N 2.190 122.403 120.200 0.021 0.000 2.072 90 E HA -0.166 4.183 4.350 -0.002 0.000 0.191 90 E C 1.676 178.286 176.600 0.016 0.000 0.985 90 E CA 1.522 57.934 56.400 0.019 0.000 0.801 90 E CB 0.071 29.784 29.700 0.020 0.000 0.750 90 E HN 0.317 nan 8.360 nan 0.000 0.452 91 K N -0.184 120.225 120.400 0.015 0.000 2.211 91 K HA -0.041 4.278 4.320 -0.002 0.000 0.203 91 K C 1.922 178.530 176.600 0.013 0.000 1.050 91 K CA 1.319 57.614 56.287 0.013 0.000 0.945 91 K CB -0.249 32.258 32.500 0.012 0.000 0.732 91 K HN 0.035 nan 8.250 nan 0.000 0.451 92 V N 1.890 121.813 119.914 0.015 0.000 2.427 92 V HA -0.189 3.930 4.120 -0.002 0.000 0.248 92 V C 2.512 178.615 176.094 0.015 0.000 1.051 92 V CA 1.115 63.424 62.300 0.016 0.000 1.048 92 V CB -0.259 31.575 31.823 0.018 0.000 0.666 92 V HN 0.095 nan 8.190 nan 0.000 0.456 93 V N 0.014 119.936 119.914 0.013 0.000 2.237 93 V HA -0.263 3.856 4.120 -0.002 0.000 0.245 93 V C 2.603 178.704 176.094 0.011 0.000 1.046 93 V CA 2.498 64.804 62.300 0.010 0.000 1.007 93 V CB -0.848 30.980 31.823 0.008 0.000 0.638 93 V HN 0.553 nan 8.190 nan 0.000 0.445 94 S N -0.823 114.884 115.700 0.011 0.000 2.387 94 S HA -0.292 4.177 4.470 -0.002 0.000 0.230 94 S C 2.004 176.610 174.600 0.011 0.000 1.035 94 S CA 1.919 60.125 58.200 0.010 0.000 1.014 94 S CB -0.356 62.850 63.200 0.009 0.000 0.836 94 S HN 0.736 nan 8.310 nan 0.000 0.466 95 E N 0.739 120.946 120.200 0.012 0.000 2.110 95 E HA -0.101 4.248 4.350 -0.002 0.000 0.193 95 E C 1.914 178.524 176.600 0.016 0.000 0.988 95 E CA 0.772 57.179 56.400 0.013 0.000 0.804 95 E CB -0.093 29.616 29.700 0.013 0.000 0.745 95 E HN 0.445 nan 8.360 nan 0.000 0.458 96 L N 0.473 121.706 121.223 0.018 0.000 2.027 96 L HA -0.153 4.185 4.340 -0.002 0.000 0.206 96 L C 2.559 179.442 176.870 0.021 0.000 1.074 96 L CA 1.217 56.072 54.840 0.024 0.000 0.745 96 L CB -0.332 41.743 42.059 0.027 0.000 0.898 96 L HN 0.059 nan 8.230 nan 0.000 0.433 97 K N -0.224 120.186 120.400 0.016 0.000 2.113 97 K HA -0.253 4.066 4.320 -0.002 0.000 0.208 97 K C 2.141 178.745 176.600 0.007 0.000 1.047 97 K CA 1.515 57.809 56.287 0.012 0.000 0.928 97 K CB -0.158 32.347 32.500 0.009 0.000 0.716 97 K HN 0.418 nan 8.250 nan 0.000 0.446 98 Q N 0.547 120.352 119.800 0.008 0.000 2.050 98 Q HA -0.109 4.230 4.340 -0.002 0.000 0.202 98 Q C 2.210 178.213 176.000 0.006 0.000 0.980 98 Q CA 1.217 57.023 55.803 0.005 0.000 0.840 98 Q CB -0.122 28.620 28.738 0.007 0.000 0.898 98 Q HN 0.317 nan 8.270 nan 0.000 0.424 99 L N 0.050 121.280 121.223 0.011 0.000 2.191 99 L HA -0.155 4.184 4.340 -0.002 0.000 0.212 99 L C 2.389 179.264 176.870 0.009 0.000 1.103 99 L CA 0.757 55.606 54.840 0.015 0.000 0.769 99 L CB -0.502 41.572 42.059 0.026 0.000 0.908 99 L HN 0.201 nan 8.230 nan 0.000 0.438 100 A N 0.714 123.535 122.820 0.001 0.000 1.929 100 A HA -0.176 4.143 4.320 -0.002 0.000 0.216 100 A C 2.229 179.792 177.584 -0.035 0.000 1.176 100 A CA 1.336 53.359 52.037 -0.024 0.000 0.628 100 A CB -0.365 18.621 19.000 -0.023 0.000 0.816 100 A HN 0.599 nan 8.150 nan 0.000 0.444 101 E N 0.727 120.915 120.200 -0.020 0.000 2.358 101 E HA -0.152 4.197 4.350 -0.002 0.000 0.195 101 E C 1.099 177.690 176.600 -0.015 0.000 1.010 101 E CA 1.143 57.531 56.400 -0.020 0.000 0.856 101 E CB -0.251 29.442 29.700 -0.011 0.000 0.795 101 E HN 0.736 nan 8.360 nan 0.000 0.504 102 K N 0.598 120.993 120.400 -0.009 0.000 2.498 102 K HA 0.532 4.851 4.320 -0.002 0.000 0.207 102 K C -0.168 176.431 176.600 -0.001 0.000 1.033 102 K CA -0.186 56.098 56.287 -0.005 0.000 1.138 102 K CB 1.180 33.679 32.500 -0.001 0.000 0.860 102 K HN 0.080 nan 8.250 nan 0.000 0.490 103 A N 0.712 123.529 122.820 -0.005 0.000 2.414 103 A HA 0.316 4.635 4.320 -0.002 0.000 0.306 103 A C -0.311 177.272 177.584 -0.001 0.000 1.054 103 A CA -0.768 51.275 52.037 0.009 0.000 0.724 103 A CB 1.324 20.340 19.000 0.026 0.000 1.267 103 A HN 0.081 nan 8.150 nan 0.000 0.418 104 D N 0.054 120.470 120.400 0.027 0.000 2.077 104 D HA -0.042 4.597 4.640 -0.002 0.000 0.196 104 D C 0.050 176.385 176.300 0.057 0.000 0.986 104 D CA 1.873 55.894 54.000 0.034 0.000 0.829 104 D CB 0.045 40.873 40.800 0.047 0.000 0.983 104 D HN 0.685 nan 8.370 nan 0.000 0.453 105 H N -1.176 117.874 119.070 -0.033 0.000 2.679 105 H HA 0.523 5.077 4.556 -0.002 0.000 0.367 105 H C -0.821 174.444 175.328 -0.106 0.000 1.162 105 H CA -0.590 55.384 56.048 -0.123 0.000 1.181 105 H CB 1.311 30.997 29.762 -0.127 0.000 1.693 105 H HN -0.196 nan 8.280 nan 0.000 0.538 106 I N 4.380 124.539 120.570 -0.686 0.000 2.389 106 I HA 0.181 4.349 4.170 -0.002 0.000 0.288 106 I C -1.033 174.860 176.117 -0.373 0.000 0.999 106 I CA -0.678 60.399 61.300 -0.372 0.000 1.129 106 I CB 0.982 38.687 38.000 -0.493 0.000 1.288 106 I HN 0.510 nan 8.210 nan 0.000 0.444 107 Y N 6.265 126.615 120.300 0.084 0.000 2.331 107 Y HA 0.469 5.018 4.550 -0.002 0.000 0.338 107 Y C -0.139 175.825 175.900 0.106 0.000 0.992 107 Y CA -0.679 57.495 58.100 0.122 0.000 1.121 107 Y CB 1.337 39.950 38.460 0.256 0.000 1.184 107 Y HN 0.331 nan 8.280 nan 0.000 0.469 108 L N 4.105 125.427 121.223 0.165 0.000 2.270 108 L HA 0.533 4.872 4.340 -0.002 0.000 0.286 108 L C 0.348 177.260 176.870 0.069 0.000 1.059 108 L CA -0.569 54.333 54.840 0.102 0.000 0.839 108 L CB 0.805 42.884 42.059 0.033 0.000 1.221 108 L HN 0.789 nan 8.230 nan 0.000 0.431 109 A N 2.156 125.052 122.820 0.126 0.000 3.213 109 A HA 0.391 4.710 4.320 -0.002 0.000 0.308 109 A C 0.702 178.320 177.584 0.057 0.000 1.177 109 A CA -0.481 51.642 52.037 0.143 0.000 1.010 109 A CB -0.340 18.911 19.000 0.419 0.000 1.092 109 A HN 0.650 nan 8.150 nan 0.000 0.583 110 T N -1.946 112.578 114.554 -0.051 0.000 2.816 110 T HA 0.346 4.695 4.350 -0.002 0.000 0.282 110 T C -0.131 174.445 174.700 -0.207 0.000 0.993 110 T CA -0.613 61.444 62.100 -0.073 0.000 0.994 110 T CB 0.550 69.373 68.868 -0.075 0.000 1.025 110 T HN 0.305 nan 8.240 nan 0.000 0.529 111 D N 0.876 121.179 120.400 -0.161 0.000 2.400 111 D HA 0.087 4.726 4.640 -0.002 0.000 0.238 111 D C 1.542 177.582 176.300 -0.433 0.000 1.157 111 D CA -0.346 53.456 54.000 -0.331 0.000 0.889 111 D CB 0.696 41.413 40.800 -0.138 0.000 1.199 111 D HN 0.604 nan 8.370 nan 0.000 0.436 112 L N -0.007 120.811 121.223 -0.675 0.000 2.353 112 L HA -0.017 4.322 4.340 -0.002 0.000 0.220 112 L C 0.667 177.401 176.870 -0.226 0.000 1.133 112 L CA 0.820 55.397 54.840 -0.438 0.000 0.798 112 L CB -1.027 40.785 42.059 -0.412 0.000 0.922 112 L HN 0.204 nan 8.230 nan 0.000 0.445 113 D N -0.252 120.053 120.400 -0.159 0.000 2.384 113 D HA 0.002 4.640 4.640 -0.002 0.000 0.244 113 D C 1.186 177.450 176.300 -0.059 0.000 1.251 113 D CA -0.265 53.721 54.000 -0.024 0.000 0.961 113 D CB 0.469 41.326 40.800 0.095 0.000 1.116 113 D HN 0.116 nan 8.370 nan 0.000 0.484 114 R N -0.395 120.068 120.500 -0.061 0.000 2.091 114 R HA -0.183 4.155 4.340 -0.002 0.000 0.238 114 R C 2.145 178.392 176.300 -0.088 0.000 1.136 114 R CA 1.944 57.989 56.100 -0.092 0.000 0.959 114 R CB -0.467 29.769 30.300 -0.108 0.000 0.856 114 R HN 0.792 nan 8.270 nan 0.000 0.437 115 E N 0.327 120.496 120.200 -0.053 0.000 2.204 115 E HA -0.117 4.232 4.350 -0.002 0.000 0.194 115 E C 1.963 178.541 176.600 -0.036 0.000 0.989 115 E CA 1.290 57.675 56.400 -0.026 0.000 0.824 115 E CB -0.231 29.481 29.700 0.019 0.000 0.756 115 E HN 0.358 nan 8.360 nan 0.000 0.477 116 G N 1.030 109.801 108.800 -0.049 0.000 2.402 116 G HA2 -0.309 3.649 3.960 -0.002 0.000 0.216 116 G HA3 -0.309 3.649 3.960 -0.002 0.000 0.216 116 G C 1.535 176.385 174.900 -0.083 0.000 1.162 116 G CA 0.776 45.832 45.100 -0.075 0.000 0.777 116 G HN 0.315 nan 8.290 nan 0.000 0.539 117 E N 0.723 120.866 120.200 -0.094 0.000 2.077 117 E HA 0.040 4.389 4.350 -0.002 0.000 0.193 117 E C 2.713 179.272 176.600 -0.068 0.000 0.989 117 E CA 1.316 57.657 56.400 -0.099 0.000 0.800 117 E CB -0.416 29.206 29.700 -0.130 0.000 0.746 117 E HN 0.299 nan 8.360 nan 0.000 0.452 118 A N 0.396 123.174 122.820 -0.070 0.000 1.898 118 A HA -0.139 4.180 4.320 -0.002 0.000 0.216 118 A C 2.301 179.969 177.584 0.140 0.000 1.181 118 A CA 1.413 53.441 52.037 -0.015 0.000 0.620 118 A CB -0.693 18.291 19.000 -0.028 0.000 0.819 118 A HN 0.331 nan 8.150 nan 0.000 0.442 119 I N -0.171 120.440 120.570 0.069 0.000 2.208 119 I HA -0.314 3.855 4.170 -0.002 0.000 0.245 119 I C 2.950 179.079 176.117 0.021 0.000 1.097 119 I CA 1.091 62.410 61.300 0.032 0.000 1.363 119 I CB -0.303 37.624 38.000 -0.122 0.000 1.051 119 I HN 0.376 nan 8.210 nan 0.000 0.413 120 A N -0.047 122.768 122.820 -0.009 0.000 1.933 120 A HA -0.270 4.049 4.320 -0.002 0.000 0.218 120 A C 2.080 179.627 177.584 -0.062 0.000 1.175 120 A CA 1.485 53.498 52.037 -0.039 0.000 0.628 120 A CB -1.090 17.880 19.000 -0.051 0.000 0.814 120 A HN 0.669 nan 8.150 nan 0.000 0.444 121 W N 0.347 121.509 121.300 -0.231 0.000 2.355 121 W HA -0.189 4.470 4.660 -0.002 0.000 0.309 121 W C 2.075 178.401 176.519 -0.322 0.000 1.206 121 W CA 2.113 59.269 57.345 -0.316 0.000 1.284 121 W CB -0.631 28.597 29.460 -0.386 0.000 1.145 121 W HN 0.563 nan 8.180 nan 0.000 0.502 122 H N -0.296 118.628 119.070 -0.243 0.000 2.387 122 H HA -0.179 4.375 4.556 -0.002 0.000 0.299 122 H C 2.283 177.376 175.328 -0.391 0.000 1.099 122 H CA 2.480 58.259 56.048 -0.450 0.000 1.315 122 H CB -0.478 29.150 29.762 -0.224 0.000 1.380 122 H HN 0.144 nan 8.280 nan 0.000 0.513 123 L N -0.061 121.071 121.223 -0.150 0.000 2.017 123 L HA -0.197 4.142 4.340 -0.002 0.000 0.208 123 L C 2.628 179.349 176.870 -0.247 0.000 1.073 123 L CA 1.464 56.220 54.840 -0.139 0.000 0.745 123 L CB -0.315 41.700 42.059 -0.074 0.000 0.894 123 L HN 0.215 nan 8.230 nan 0.000 0.432 124 R N -0.203 120.028 120.500 -0.448 0.000 2.152 124 R HA -0.154 4.185 4.340 -0.002 0.000 0.232 124 R C 2.099 178.064 176.300 -0.558 0.000 1.117 124 R CA 1.053 56.697 56.100 -0.760 0.000 0.981 124 R CB 0.081 29.741 30.300 -1.066 0.000 0.870 124 R HN 0.306 nan 8.270 nan 0.000 0.451 125 E N 0.053 119.892 120.200 -0.603 0.000 2.051 125 E HA -0.099 4.249 4.350 -0.002 0.000 0.189 125 E C 2.084 178.512 176.600 -0.286 0.000 0.979 125 E CA 1.129 57.211 56.400 -0.530 0.000 0.803 125 E CB -0.290 28.911 29.700 -0.831 0.000 0.761 125 E HN 0.168 nan 8.360 nan 0.000 0.451 126 V N 1.788 121.560 119.914 -0.238 0.000 2.343 126 V HA -0.216 3.902 4.120 -0.002 0.000 0.247 126 V C 2.365 178.421 176.094 -0.063 0.000 1.051 126 V CA 1.434 63.663 62.300 -0.117 0.000 1.036 126 V CB -0.427 31.346 31.823 -0.083 0.000 0.654 126 V HN 0.206 nan 8.190 nan 0.000 0.451 127 I N -0.430 120.114 120.570 -0.043 0.000 2.761 127 I HA 0.180 4.349 4.170 -0.002 0.000 0.261 127 I C 1.495 177.645 176.117 0.055 0.000 1.198 127 I CA 0.719 62.039 61.300 0.034 0.000 1.482 127 I CB -0.843 37.227 38.000 0.118 0.000 1.100 127 I HN 0.498 nan 8.210 nan 0.000 0.445 128 G N 0.919 109.734 108.800 0.026 0.000 2.692 128 G HA2 0.079 4.038 3.960 -0.002 0.000 0.248 128 G HA3 0.079 4.038 3.960 -0.002 0.000 0.248 128 G C 0.252 175.230 174.900 0.130 0.000 1.340 128 G CA -0.396 44.728 45.100 0.039 0.000 0.896 128 G HN 1.099 nan 8.290 nan 0.000 0.570 129 G N -1.761 107.087 108.800 0.080 0.000 2.661 129 G HA2 0.314 4.272 3.960 -0.002 0.000 0.685 129 G HA3 0.314 4.272 3.960 -0.002 0.000 0.685 129 G C -0.468 174.491 174.900 0.098 0.000 1.298 129 G CA 0.420 45.560 45.100 0.066 0.000 0.855 129 G HN 1.379 nan 8.290 nan 0.000 0.560 130 D N 0.238 120.662 120.400 0.041 0.000 2.424 130 D HA 0.203 4.842 4.640 -0.002 0.000 0.244 130 D C 0.995 177.360 176.300 0.108 0.000 1.134 130 D CA 0.052 54.081 54.000 0.049 0.000 0.881 130 D CB 0.931 41.737 40.800 0.011 0.000 1.191 130 D HN 0.366 nan 8.370 nan 0.000 0.445 131 D N 1.686 122.160 120.400 0.123 0.000 2.263 131 D HA -0.121 4.518 4.640 -0.002 0.000 0.208 131 D C 1.816 178.194 176.300 0.131 0.000 0.971 131 D CA 0.720 54.821 54.000 0.168 0.000 0.867 131 D CB -0.001 40.850 40.800 0.084 0.000 0.929 131 D HN 0.485 nan 8.370 nan 0.000 0.492 132 A N 0.390 123.249 122.820 0.066 0.000 2.067 132 A HA -0.107 4.212 4.320 -0.002 0.000 0.219 132 A C 1.992 179.596 177.584 0.033 0.000 1.158 132 A CA 0.673 52.743 52.037 0.056 0.000 0.661 132 A CB -0.170 18.853 19.000 0.039 0.000 0.801 132 A HN 0.072 nan 8.150 nan 0.000 0.452 133 R N -1.561 118.875 120.500 -0.107 0.000 2.280 133 R HA 0.021 4.359 4.340 -0.002 0.000 0.207 133 R C -0.531 175.256 176.300 -0.856 0.000 1.043 133 R CA 0.421 56.290 56.100 -0.385 0.000 1.006 133 R CB -0.179 29.828 30.300 -0.489 0.000 0.885 133 R HN 0.596 nan 8.270 nan 0.000 0.467 134 Y N -0.620 119.462 120.300 -0.362 0.000 2.420 134 Y HA 0.298 4.846 4.550 -0.002 0.000 0.334 134 Y C 0.368 176.082 175.900 -0.310 0.000 1.094 134 Y CA -0.443 57.408 58.100 -0.416 0.000 1.126 134 Y CB 2.024 40.356 38.460 -0.214 0.000 1.217 134 Y HN -0.279 nan 8.280 nan 0.000 0.462 135 S N 1.983 117.602 115.700 -0.136 0.000 2.569 135 S HA 0.521 4.990 4.470 -0.002 0.000 0.280 135 S C -1.363 173.229 174.600 -0.015 0.000 1.111 135 S CA -0.935 57.247 58.200 -0.030 0.000 0.887 135 S CB 1.772 64.947 63.200 -0.043 0.000 1.095 135 S HN 0.495 nan 8.310 nan 0.000 0.476 136 R N 3.038 123.530 120.500 -0.014 0.000 2.352 136 R HA 0.392 4.731 4.340 -0.002 0.000 0.304 136 R C -0.694 175.563 176.300 -0.071 0.000 1.104 136 R CA -0.409 55.667 56.100 -0.040 0.000 0.991 136 R CB 0.181 30.448 30.300 -0.055 0.000 1.140 136 R HN 0.636 nan 8.270 nan 0.000 0.540 137 V N 1.507 121.359 119.914 -0.104 0.000 2.881 137 V HA 0.565 4.684 4.120 -0.002 0.000 0.303 137 V C 0.059 176.051 176.094 -0.170 0.000 1.070 137 V CA -0.540 61.662 62.300 -0.164 0.000 1.074 137 V CB 1.567 33.159 31.823 -0.385 0.000 1.012 137 V HN 0.243 nan 8.190 nan 0.000 0.482 138 V N 5.011 124.850 119.914 -0.125 0.000 2.760 138 V HA 0.793 4.912 4.120 -0.002 0.000 0.309 138 V C -0.644 175.417 176.094 -0.056 0.000 1.077 138 V CA -0.343 61.822 62.300 -0.225 0.000 0.910 138 V CB 1.337 33.072 31.823 -0.146 0.000 1.008 138 V HN 1.113 nan 8.190 nan 0.000 0.424 139 F N 1.509 121.445 119.950 -0.025 0.000 2.650 139 F HA 0.589 5.115 4.527 -0.002 0.000 0.310 139 F C -0.234 175.585 175.800 0.032 0.000 1.112 139 F CA -1.315 56.697 58.000 0.020 0.000 0.986 139 F CB 1.350 40.382 39.000 0.053 0.000 1.285 139 F HN 0.408 nan 8.300 nan 0.000 0.440 140 N N -0.194 118.684 118.700 0.295 0.000 2.238 140 N HA 0.241 4.980 4.740 -0.002 0.000 0.222 140 N C -1.055 174.695 175.510 0.399 0.000 1.133 140 N CA -0.043 53.164 53.050 0.261 0.000 0.854 140 N CB 0.342 38.942 38.487 0.188 0.000 1.041 140 N HN 0.896 nan 8.380 nan 0.000 0.510 141 E N -0.486 119.998 120.200 0.474 0.000 2.401 141 E HA 0.234 4.583 4.350 -0.002 0.000 0.283 141 E C -1.616 175.090 176.600 0.176 0.000 1.053 141 E CA -0.853 55.768 56.400 0.368 0.000 0.842 141 E CB 0.538 30.367 29.700 0.216 0.000 1.222 141 E HN 0.024 nan 8.360 nan 0.000 0.429 142 I N 2.945 123.531 120.570 0.026 0.000 2.316 142 I HA 0.264 4.433 4.170 -0.002 0.000 0.286 142 I C -0.173 175.886 176.117 -0.098 0.000 1.107 142 I CA -0.192 61.017 61.300 -0.152 0.000 1.219 142 I CB 0.576 38.462 38.000 -0.188 0.000 1.455 142 I HN 0.659 nan 8.210 nan 0.000 0.498 143 T N 0.098 114.479 114.554 -0.287 0.000 2.907 143 T HA 0.345 4.694 4.350 -0.002 0.000 0.290 143 T C 0.841 174.932 174.700 -1.016 0.000 1.066 143 T CA -0.861 60.881 62.100 -0.597 0.000 1.012 143 T CB 2.600 71.300 68.868 -0.281 0.000 1.184 143 T HN 0.408 nan 8.240 nan 0.000 0.522 144 K N 0.427 120.074 120.400 -1.255 0.000 2.009 144 K HA -0.177 4.142 4.320 -0.002 0.000 0.210 144 K C 1.788 178.175 176.600 -0.355 0.000 1.049 144 K CA 1.990 57.788 56.287 -0.815 0.000 0.929 144 K CB -0.418 31.827 32.500 -0.425 0.000 0.714 144 K HN 0.557 nan 8.250 nan 0.000 0.440 145 N N 0.276 118.826 118.700 -0.250 0.000 2.166 145 N HA -0.116 4.623 4.740 -0.002 0.000 0.186 145 N C 1.525 176.982 175.510 -0.088 0.000 1.019 145 N CA 1.469 54.447 53.050 -0.121 0.000 0.856 145 N CB -0.217 38.226 38.487 -0.073 0.000 0.993 145 N HN 0.342 nan 8.380 nan 0.000 0.426 146 A N 0.489 123.240 122.820 -0.114 0.000 1.897 146 A HA -0.032 4.287 4.320 -0.002 0.000 0.215 146 A C 1.927 179.491 177.584 -0.033 0.000 1.181 146 A CA 0.813 52.825 52.037 -0.042 0.000 0.620 146 A CB -0.386 18.600 19.000 -0.024 0.000 0.821 146 A HN 0.144 nan 8.150 nan 0.000 0.443 147 I N -0.288 120.201 120.570 -0.136 0.000 2.493 147 I HA -0.149 4.020 4.170 -0.002 0.000 0.254 147 I C 2.458 178.595 176.117 0.032 0.000 1.160 147 I CA 1.343 62.589 61.300 -0.089 0.000 1.445 147 I CB -1.039 36.847 38.000 -0.190 0.000 1.086 147 I HN 0.464 nan 8.210 nan 0.000 0.433 148 R N 1.126 121.614 120.500 -0.020 0.000 2.062 148 R HA -0.194 4.145 4.340 -0.002 0.000 0.231 148 R C 2.212 178.563 176.300 0.085 0.000 1.136 148 R CA 1.546 57.658 56.100 0.020 0.000 0.948 148 R CB -0.103 30.192 30.300 -0.009 0.000 0.845 148 R HN 0.291 nan 8.270 nan 0.000 0.430 149 Q N -0.160 119.680 119.800 0.067 0.000 2.226 149 Q HA -0.083 4.256 4.340 -0.002 0.000 0.204 149 Q C 1.967 178.031 176.000 0.107 0.000 0.975 149 Q CA 1.689 57.538 55.803 0.077 0.000 0.866 149 Q CB -0.056 28.716 28.738 0.057 0.000 0.915 149 Q HN 0.466 nan 8.270 nan 0.000 0.440 150 A N -0.140 122.772 122.820 0.153 0.000 1.873 150 A HA -0.133 4.186 4.320 -0.002 0.000 0.215 150 A C 1.468 179.095 177.584 0.072 0.000 1.186 150 A CA 1.161 53.292 52.037 0.156 0.000 0.616 150 A CB -0.496 18.682 19.000 0.295 0.000 0.823 150 A HN 0.367 nan 8.150 nan 0.000 0.442 151 F N -0.395 119.564 119.950 0.015 0.000 2.789 151 F HA 0.104 4.630 4.527 -0.002 0.000 0.300 151 F C 1.943 177.787 175.800 0.073 0.000 1.132 151 F CA 0.549 58.553 58.000 0.006 0.000 1.404 151 F CB -0.493 38.376 39.000 -0.219 0.000 1.114 151 F HN 0.298 nan 8.300 nan 0.000 0.584 152 N N 0.510 119.331 118.700 0.202 0.000 2.092 152 N HA -0.094 4.645 4.740 -0.002 0.000 0.189 152 N C 0.268 175.844 175.510 0.111 0.000 1.040 152 N CA 1.135 54.269 53.050 0.141 0.000 0.845 152 N CB 0.140 38.687 38.487 0.099 0.000 1.017 152 N HN -0.207 nan 8.380 nan 0.000 0.426 153 K N 1.435 121.887 120.400 0.085 0.000 2.533 153 K HA 0.321 4.640 4.320 -0.002 0.000 0.207 153 K C -2.523 174.105 176.600 0.047 0.000 1.052 153 K CA -1.510 54.812 56.287 0.058 0.000 1.030 153 K CB 1.259 33.783 32.500 0.040 0.000 1.522 153 K HN 0.358 nan 8.250 nan 0.000 0.543 154 P HA 0.182 nan 4.420 nan 0.000 0.278 154 P C 0.140 177.453 177.300 0.023 0.000 1.238 154 P CA -0.094 63.032 63.100 0.044 0.000 0.794 154 P CB 1.482 33.261 31.700 0.131 0.000 0.955 155 G N 1.332 110.131 108.800 -0.002 0.000 2.938 155 G HA2 0.456 4.415 3.960 -0.002 0.000 0.258 155 G HA3 0.456 4.415 3.960 -0.002 0.000 0.258 155 G C -0.726 174.168 174.900 -0.009 0.000 1.356 155 G CA -0.427 44.667 45.100 -0.011 0.000 1.052 155 G HN 0.436 nan 8.290 nan 0.000 0.550 156 E N -0.806 119.382 120.200 -0.020 0.000 2.222 156 E HA 0.350 4.699 4.350 -0.002 0.000 0.267 156 E C -0.706 175.870 176.600 -0.040 0.000 0.963 156 E CA -1.017 55.372 56.400 -0.019 0.000 0.837 156 E CB 2.433 32.122 29.700 -0.017 0.000 1.183 156 E HN 0.248 nan 8.360 nan 0.000 0.403 157 L N 2.563 123.762 121.223 -0.040 0.000 2.513 157 L HA 0.028 4.367 4.340 -0.002 0.000 0.272 157 L C 0.235 177.060 176.870 -0.075 0.000 1.187 157 L CA 0.290 55.096 54.840 -0.058 0.000 0.895 157 L CB 0.005 42.036 42.059 -0.047 0.000 1.147 157 L HN 0.296 nan 8.230 nan 0.000 0.483 158 N N 4.762 123.404 118.700 -0.098 0.000 2.469 158 N HA -0.016 4.723 4.740 -0.002 0.000 0.239 158 N C 0.957 176.368 175.510 -0.165 0.000 1.053 158 N CA -0.157 52.822 53.050 -0.119 0.000 0.937 158 N CB 0.498 38.917 38.487 -0.113 0.000 1.163 158 N HN 0.742 nan 8.380 nan 0.000 0.509 159 I N 3.043 123.509 120.570 -0.172 0.000 2.567 159 I HA -0.194 3.975 4.170 -0.002 0.000 0.257 159 I C 1.220 177.148 176.117 -0.314 0.000 1.184 159 I CA 1.320 62.464 61.300 -0.260 0.000 1.451 159 I CB 0.092 37.971 38.000 -0.202 0.000 1.089 159 I HN 0.468 nan 8.210 nan 0.000 0.441 160 D N 0.151 120.425 120.400 -0.210 0.000 2.183 160 D HA -0.104 4.535 4.640 -0.002 0.000 0.203 160 D C 2.246 178.409 176.300 -0.228 0.000 0.969 160 D CA 0.848 54.739 54.000 -0.182 0.000 0.842 160 D CB -0.149 40.617 40.800 -0.055 0.000 0.957 160 D HN 0.429 nan 8.370 nan 0.000 0.484 161 R N 0.478 120.851 120.500 -0.212 0.000 2.115 161 R HA -0.007 4.332 4.340 -0.002 0.000 0.226 161 R C 2.391 178.516 176.300 -0.290 0.000 1.100 161 R CA 0.398 56.376 56.100 -0.203 0.000 0.980 161 R CB -0.185 30.023 30.300 -0.152 0.000 0.875 161 R HN 0.057 nan 8.270 nan 0.000 0.445 162 V N 2.012 121.696 119.914 -0.383 0.000 2.307 162 V HA -0.230 3.889 4.120 -0.002 0.000 0.245 162 V C 1.705 177.367 176.094 -0.718 0.000 1.045 162 V CA 1.703 63.678 62.300 -0.543 0.000 1.024 162 V CB -0.498 30.890 31.823 -0.724 0.000 0.651 162 V HN 0.318 nan 8.190 nan 0.000 0.449 163 N N 0.633 118.848 118.700 -0.809 0.000 2.223 163 N HA -0.127 4.612 4.740 -0.002 0.000 0.185 163 N C 1.830 176.951 175.510 -0.648 0.000 1.016 163 N CA 1.629 54.012 53.050 -1.112 0.000 0.863 163 N CB -0.453 37.377 38.487 -1.095 0.000 0.983 163 N HN 0.513 nan 8.380 nan 0.000 0.429 164 A N 0.854 123.429 122.820 -0.409 0.000 1.873 164 A HA -0.173 4.146 4.320 -0.002 0.000 0.215 164 A C 2.254 179.673 177.584 -0.275 0.000 1.186 164 A CA 1.556 53.437 52.037 -0.260 0.000 0.616 164 A CB -0.672 18.216 19.000 -0.187 0.000 0.823 164 A HN 0.241 nan 8.150 nan 0.000 0.442 165 Q N -0.577 119.043 119.800 -0.300 0.000 2.096 165 Q HA -0.207 4.132 4.340 -0.002 0.000 0.204 165 Q C 2.105 177.924 176.000 -0.301 0.000 0.982 165 Q CA 2.138 57.790 55.803 -0.252 0.000 0.850 165 Q CB -0.291 28.317 28.738 -0.218 0.000 0.901 165 Q HN 0.601 nan 8.270 nan 0.000 0.422 166 Q N -0.436 119.079 119.800 -0.475 0.000 2.123 166 Q HA 0.031 4.369 4.340 -0.002 0.000 0.199 166 Q C 2.055 177.629 176.000 -0.710 0.000 0.966 166 Q CA 1.427 56.843 55.803 -0.646 0.000 0.845 166 Q CB -0.743 27.454 28.738 -0.903 0.000 0.907 166 Q HN 0.494 nan 8.270 nan 0.000 0.439 167 A N 1.398 123.961 122.820 -0.428 0.000 1.883 167 A HA -0.254 4.064 4.320 -0.002 0.000 0.217 167 A C 2.230 179.653 177.584 -0.268 0.000 1.186 167 A CA 1.890 53.770 52.037 -0.262 0.000 0.624 167 A CB -0.574 18.351 19.000 -0.124 0.000 0.822 167 A HN 0.317 nan 8.150 nan 0.000 0.444 168 R N -0.928 119.431 120.500 -0.235 0.000 2.080 168 R HA -0.153 4.186 4.340 -0.002 0.000 0.236 168 R C 2.367 178.589 176.300 -0.129 0.000 1.137 168 R CA 1.526 57.514 56.100 -0.188 0.000 0.943 168 R CB -0.220 29.990 30.300 -0.151 0.000 0.846 168 R HN 0.350 nan 8.270 nan 0.000 0.431 169 R N -0.210 120.238 120.500 -0.087 0.000 2.096 169 R HA -0.128 4.211 4.340 -0.002 0.000 0.235 169 R C 2.192 178.618 176.300 0.211 0.000 1.127 169 R CA 1.166 57.299 56.100 0.055 0.000 0.968 169 R CB -0.669 29.698 30.300 0.113 0.000 0.861 169 R HN 0.266 nan 8.270 nan 0.000 0.440 170 F N 1.458 121.375 119.950 -0.055 0.000 2.084 170 F HA -0.119 4.407 4.527 -0.002 0.000 0.296 170 F C 2.507 178.220 175.800 -0.145 0.000 1.111 170 F CA 1.111 59.075 58.000 -0.059 0.000 1.224 170 F CB -1.187 37.776 39.000 -0.061 0.000 0.991 170 F HN -0.005 nan 8.300 nan 0.000 0.471 171 M N -1.225 118.279 119.600 -0.160 0.000 2.213 171 M HA -0.131 4.347 4.480 -0.002 0.000 0.263 171 M C 1.439 177.589 176.300 -0.249 0.000 1.062 171 M CA 1.910 56.905 55.300 -0.508 0.000 1.105 171 M CB -0.904 30.898 32.600 -1.330 0.000 1.385 171 M HN -0.111 nan 8.290 nan 0.000 0.417 172 D N 1.035 121.350 120.400 -0.141 0.000 2.097 172 D HA -0.141 4.498 4.640 -0.002 0.000 0.195 172 D C 2.135 178.446 176.300 0.018 0.000 0.989 172 D CA 1.425 55.393 54.000 -0.052 0.000 0.827 172 D CB -0.274 40.516 40.800 -0.017 0.000 0.966 172 D HN 0.261 nan 8.370 nan 0.000 0.456 173 R N 0.706 121.227 120.500 0.035 0.000 2.083 173 R HA -0.097 4.242 4.340 -0.002 0.000 0.237 173 R C 2.123 178.446 176.300 0.038 0.000 1.137 173 R CA 1.027 57.133 56.100 0.010 0.000 0.951 173 R CB -0.903 29.352 30.300 -0.075 0.000 0.851 173 R HN 0.076 nan 8.270 nan 0.000 0.434 174 V N -0.292 119.652 119.914 0.050 0.000 2.287 174 V HA -0.248 3.871 4.120 -0.002 0.000 0.248 174 V C 2.369 178.459 176.094 -0.007 0.000 1.053 174 V CA 1.927 64.282 62.300 0.092 0.000 1.027 174 V CB -0.458 31.506 31.823 0.235 0.000 0.646 174 V HN 0.188 nan 8.190 nan 0.000 0.447 175 V N 0.745 120.590 119.914 -0.116 0.000 2.295 175 V HA -0.197 3.921 4.120 -0.002 0.000 0.246 175 V C 2.620 178.736 176.094 0.037 0.000 1.049 175 V CA 2.277 64.480 62.300 -0.162 0.000 1.024 175 V CB -1.498 30.262 31.823 -0.105 0.000 0.648 175 V HN 0.610 nan 8.190 nan 0.000 0.447 176 G N -1.334 107.532 108.800 0.110 0.000 2.459 176 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.217 176 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.217 176 G C 1.395 176.414 174.900 0.199 0.000 1.183 176 G CA 1.030 46.233 45.100 0.171 0.000 0.776 176 G HN 0.523 nan 8.290 nan 0.000 0.552 177 Y N -0.002 120.326 120.300 0.046 0.000 2.561 177 Y HA 0.280 4.828 4.550 -0.002 0.000 0.291 177 Y C 2.719 178.649 175.900 0.050 0.000 1.141 177 Y CA 0.455 58.588 58.100 0.056 0.000 1.303 177 Y CB 0.072 38.587 38.460 0.092 0.000 1.015 177 Y HN 0.154 nan 8.280 nan 0.000 0.547 178 M N -2.504 117.247 119.600 0.252 0.000 2.653 178 M HA -0.002 4.476 4.480 -0.002 0.000 0.259 178 M C 1.684 178.085 176.300 0.169 0.000 1.244 178 M CA 0.409 55.871 55.300 0.269 0.000 1.163 178 M CB 0.154 33.053 32.600 0.499 0.000 1.309 178 M HN -0.043 nan 8.290 nan 0.000 0.509 179 V N -0.436 119.556 119.914 0.130 0.000 2.535 179 V HA -0.118 4.001 4.120 -0.002 0.000 0.246 179 V C 2.279 178.240 176.094 -0.220 0.000 1.045 179 V CA 1.550 63.828 62.300 -0.038 0.000 1.058 179 V CB -0.216 31.518 31.823 -0.148 0.000 0.689 179 V HN 0.368 nan 8.190 nan 0.000 0.461 180 S N 0.348 115.864 115.700 -0.308 0.000 2.365 180 S HA -0.152 4.316 4.470 -0.002 0.000 0.225 180 S C -0.082 173.704 174.600 -1.357 0.000 1.039 180 S CA 2.248 60.056 58.200 -0.653 0.000 1.033 180 S CB -1.231 61.646 63.200 -0.538 0.000 0.887 180 S HN 0.483 nan 8.310 nan 0.000 0.447 181 P HA -0.064 nan 4.420 nan 0.000 0.216 181 P C 1.559 178.606 177.300 -0.422 0.000 1.150 181 P CA 0.642 63.154 63.100 -0.979 0.000 0.837 181 P CB -0.017 31.459 31.700 -0.373 0.000 0.786 182 L N -1.014 120.041 121.223 -0.280 0.000 2.056 182 L HA -0.103 4.235 4.340 -0.002 0.000 0.207 182 L C 2.088 178.909 176.870 -0.081 0.000 1.078 182 L CA 1.729 56.510 54.840 -0.099 0.000 0.749 182 L CB -1.344 40.705 42.059 -0.016 0.000 0.901 182 L HN -0.112 nan 8.230 nan 0.000 0.433 183 L N -1.811 119.306 121.223 -0.178 0.000 2.083 183 L HA -0.219 4.120 4.340 -0.002 0.000 0.209 183 L C 2.461 179.387 176.870 0.094 0.000 1.083 183 L CA 1.029 55.834 54.840 -0.057 0.000 0.752 183 L CB -0.720 41.294 42.059 -0.074 0.000 0.899 183 L HN 0.439 nan 8.230 nan 0.000 0.433 184 W N 0.448 121.777 121.300 0.047 0.000 2.381 184 W HA -0.156 4.503 4.660 -0.002 0.000 0.301 184 W C 2.575 179.114 176.519 0.034 0.000 1.205 184 W CA 0.797 58.163 57.345 0.036 0.000 1.285 184 W CB -0.889 28.586 29.460 0.026 0.000 1.133 184 W HN 0.192 nan 8.180 nan 0.000 0.521 185 K N 0.666 121.214 120.400 0.246 0.000 2.097 185 K HA -0.145 4.173 4.320 -0.002 0.000 0.205 185 K C 1.862 178.526 176.600 0.107 0.000 1.050 185 K CA 1.193 57.572 56.287 0.152 0.000 0.938 185 K CB -0.021 32.544 32.500 0.109 0.000 0.718 185 K HN -0.134 nan 8.250 nan 0.000 0.442 186 K N -0.221 120.235 120.400 0.094 0.000 2.242 186 K HA 0.051 4.370 4.320 -0.002 0.000 0.200 186 K C 1.827 178.477 176.600 0.083 0.000 1.050 186 K CA 0.671 57.002 56.287 0.074 0.000 0.981 186 K CB 0.251 32.786 32.500 0.059 0.000 0.795 186 K HN 0.146 nan 8.250 nan 0.000 0.477 187 I N -0.587 120.048 120.570 0.108 0.000 3.518 187 I HA 0.164 4.333 4.170 -0.002 0.000 0.260 187 I C -0.040 176.154 176.117 0.129 0.000 1.148 187 I CA 0.128 61.495 61.300 0.112 0.000 1.440 187 I CB 0.535 38.605 38.000 0.117 0.000 1.485 187 I HN -0.071 nan 8.210 nan 0.000 0.456 188 A N -0.239 122.689 122.820 0.180 0.000 2.586 188 A HA 0.683 5.002 4.320 -0.002 0.000 0.296 188 A C -1.035 176.682 177.584 0.222 0.000 1.040 188 A CA -0.710 51.424 52.037 0.160 0.000 0.701 188 A CB 0.790 19.861 19.000 0.119 0.000 1.277 188 A HN -0.047 nan 8.150 nan 0.000 0.413 189 R N 0.233 120.777 120.500 0.075 0.000 2.734 189 R HA 0.495 4.834 4.340 -0.002 0.000 0.266 189 R C 1.582 177.767 176.300 -0.192 0.000 1.044 189 R CA 1.314 57.317 56.100 -0.162 0.000 1.128 189 R CB 0.201 30.366 30.300 -0.225 0.000 1.010 189 R HN 2.324 nan 8.270 nan 0.000 0.461 190 G N 0.850 109.336 108.800 -0.522 0.000 2.234 190 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.260 190 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.260 190 G C 0.129 175.128 174.900 0.164 0.000 0.987 190 G CA 0.224 45.214 45.100 -0.183 0.000 0.625 190 G HN 0.403 nan 8.290 nan 0.000 0.532 191 L N 0.876 122.341 121.223 0.404 0.000 2.476 191 L HA 0.552 4.891 4.340 -0.002 0.000 0.264 191 L C 0.768 177.880 176.870 0.402 0.000 1.224 191 L CA 0.148 55.206 54.840 0.363 0.000 0.821 191 L CB 1.027 43.312 42.059 0.377 0.000 1.101 191 L HN 0.202 nan 8.230 nan 0.000 0.488 192 S N -0.281 115.599 115.700 0.299 0.000 2.599 192 S HA 0.836 5.305 4.470 -0.002 0.000 0.287 192 S C -0.856 173.883 174.600 0.232 0.000 1.105 192 S CA -0.614 57.722 58.200 0.228 0.000 0.899 192 S CB 2.152 65.457 63.200 0.175 0.000 1.100 192 S HN 0.713 nan 8.310 nan 0.000 0.482 193 A N 0.565 123.446 122.820 0.101 0.000 2.435 193 A HA 0.921 5.239 4.320 -0.002 0.000 0.304 193 A C -0.336 177.273 177.584 0.042 0.000 1.064 193 A CA -0.681 51.374 52.037 0.030 0.000 0.727 193 A CB 1.646 20.599 19.000 -0.079 0.000 1.284 193 A HN 1.032 nan 8.150 nan 0.000 0.415 194 G N 0.208 109.021 108.800 0.021 0.000 2.732 194 G HA2 0.467 4.426 3.960 -0.002 0.000 0.295 194 G HA3 0.467 4.426 3.960 -0.002 0.000 0.295 194 G C 0.367 175.269 174.900 0.004 0.000 1.456 194 G CA -0.400 44.718 45.100 0.029 0.000 1.050 194 G HN 0.918 nan 8.290 nan 0.000 0.525 195 R N 1.443 121.943 120.500 -0.001 0.000 2.143 195 R HA -0.167 4.172 4.340 -0.002 0.000 0.239 195 R C 1.819 178.126 176.300 0.012 0.000 1.126 195 R CA 2.534 58.633 56.100 -0.001 0.000 0.927 195 R CB -0.199 30.081 30.300 -0.032 0.000 0.860 195 R HN 0.396 nan 8.270 nan 0.000 0.433 196 V N -0.020 119.899 119.914 0.009 0.000 2.825 196 V HA -0.060 4.059 4.120 -0.002 0.000 0.246 196 V C 2.062 178.169 176.094 0.021 0.000 1.068 196 V CA 1.052 63.364 62.300 0.021 0.000 1.088 196 V CB -0.100 31.731 31.823 0.013 0.000 0.733 196 V HN 0.319 nan 8.190 nan 0.000 0.468 197 Q N 0.697 120.510 119.800 0.022 0.000 2.112 197 Q HA -0.185 4.154 4.340 -0.002 0.000 0.206 197 Q C 2.460 178.466 176.000 0.010 0.000 0.987 197 Q CA 2.288 58.109 55.803 0.030 0.000 0.858 197 Q CB -0.489 28.286 28.738 0.061 0.000 0.905 197 Q HN 0.575 nan 8.270 nan 0.000 0.420 198 S N -0.409 115.285 115.700 -0.011 0.000 2.383 198 S HA -0.095 4.374 4.470 -0.002 0.000 0.227 198 S C 2.000 176.578 174.600 -0.036 0.000 1.026 198 S CA 1.117 59.282 58.200 -0.058 0.000 0.981 198 S CB -0.172 62.978 63.200 -0.082 0.000 0.818 198 S HN 0.168 nan 8.310 nan 0.000 0.472 199 V N 1.963 121.881 119.914 0.007 0.000 2.427 199 V HA -0.126 3.993 4.120 -0.002 0.000 0.248 199 V C 2.633 178.779 176.094 0.087 0.000 1.051 199 V CA 1.557 63.895 62.300 0.063 0.000 1.048 199 V CB -1.210 30.682 31.823 0.115 0.000 0.666 199 V HN 0.529 nan 8.190 nan 0.000 0.456 200 A N -0.132 122.696 122.820 0.013 0.000 1.930 200 A HA -0.125 4.194 4.320 -0.002 0.000 0.217 200 A C 2.367 179.882 177.584 -0.114 0.000 1.175 200 A CA 1.826 53.821 52.037 -0.071 0.000 0.627 200 A CB -0.594 18.350 19.000 -0.093 0.000 0.815 200 A HN 0.335 nan 8.150 nan 0.000 0.443 201 V N 0.148 120.019 119.914 -0.071 0.000 2.515 201 V HA -0.229 3.889 4.120 -0.002 0.000 0.250 201 V C 2.608 178.678 176.094 -0.040 0.000 1.058 201 V CA 2.121 64.377 62.300 -0.073 0.000 1.064 201 V CB -0.822 30.958 31.823 -0.072 0.000 0.675 201 V HN 0.694 nan 8.190 nan 0.000 0.461 202 R N 0.051 120.549 120.500 -0.004 0.000 2.081 202 R HA -0.145 4.194 4.340 -0.002 0.000 0.235 202 R C 2.288 178.660 176.300 0.120 0.000 1.131 202 R CA 1.648 57.776 56.100 0.047 0.000 0.960 202 R CB -0.319 30.006 30.300 0.040 0.000 0.856 202 R HN 0.441 nan 8.270 nan 0.000 0.436 203 L N 0.394 121.695 121.223 0.130 0.000 2.042 203 L HA -0.186 4.152 4.340 -0.002 0.000 0.210 203 L C 2.447 179.409 176.870 0.153 0.000 1.076 203 L CA 1.116 56.027 54.840 0.119 0.000 0.749 203 L CB -0.327 41.673 42.059 -0.100 0.000 0.893 203 L HN 0.097 nan 8.230 nan 0.000 0.432 204 V N -1.195 118.734 119.914 0.025 0.000 2.427 204 V HA -0.210 3.909 4.120 -0.002 0.000 0.248 204 V C 2.375 178.534 176.094 0.107 0.000 1.051 204 V CA 1.272 63.625 62.300 0.088 0.000 1.048 204 V CB -0.226 31.548 31.823 -0.082 0.000 0.666 204 V HN 0.193 nan 8.190 nan 0.000 0.456 205 V N 0.074 120.033 119.914 0.074 0.000 2.343 205 V HA -0.254 3.865 4.120 -0.002 0.000 0.247 205 V C 2.448 178.591 176.094 0.082 0.000 1.051 205 V CA 2.050 64.394 62.300 0.073 0.000 1.036 205 V CB -0.596 31.255 31.823 0.046 0.000 0.654 205 V HN 0.620 nan 8.190 nan 0.000 0.451 206 E N -0.191 120.070 120.200 0.102 0.000 2.106 206 E HA -0.247 4.102 4.350 -0.002 0.000 0.192 206 E C 2.392 179.040 176.600 0.080 0.000 0.984 206 E CA 1.094 57.553 56.400 0.100 0.000 0.806 206 E CB -0.170 29.611 29.700 0.136 0.000 0.750 206 E HN 0.311 nan 8.360 nan 0.000 0.458 207 R N 1.672 122.229 120.500 0.095 0.000 2.096 207 R HA -0.170 4.169 4.340 -0.002 0.000 0.235 207 R C 1.954 178.254 176.300 -0.000 0.000 1.127 207 R CA 1.678 57.787 56.100 0.015 0.000 0.968 207 R CB -0.328 29.967 30.300 -0.009 0.000 0.861 207 R HN 0.023 nan 8.270 nan 0.000 0.440 208 E N 0.364 120.587 120.200 0.038 0.000 2.038 208 E HA -0.145 4.203 4.350 -0.002 0.000 0.195 208 E C 1.954 178.579 176.600 0.042 0.000 1.000 208 E CA 1.785 58.206 56.400 0.035 0.000 0.803 208 E CB -0.110 29.633 29.700 0.070 0.000 0.750 208 E HN 0.337 nan 8.360 nan 0.000 0.448 209 R N 0.085 120.617 120.500 0.053 0.000 2.096 209 R HA -0.124 4.215 4.340 -0.002 0.000 0.235 209 R C 2.463 178.796 176.300 0.056 0.000 1.127 209 R CA 1.495 57.629 56.100 0.056 0.000 0.968 209 R CB -0.225 30.109 30.300 0.056 0.000 0.861 209 R HN 0.318 nan 8.270 nan 0.000 0.440 210 E N 0.576 120.803 120.200 0.045 0.000 2.031 210 E HA -0.190 4.159 4.350 -0.002 0.000 0.193 210 E C 1.999 178.643 176.600 0.073 0.000 0.994 210 E CA 1.260 57.691 56.400 0.052 0.000 0.800 210 E CB -0.083 29.623 29.700 0.010 0.000 0.752 210 E HN 0.295 nan 8.360 nan 0.000 0.447 211 I N 0.875 121.459 120.570 0.024 0.000 2.208 211 I HA -0.279 3.890 4.170 -0.002 0.000 0.245 211 I C 2.445 178.617 176.117 0.092 0.000 1.097 211 I CA 1.023 62.338 61.300 0.025 0.000 1.363 211 I CB -0.182 37.799 38.000 -0.031 0.000 1.051 211 I HN 0.004 nan 8.210 nan 0.000 0.413 212 K N 1.534 121.981 120.400 0.078 0.000 2.148 212 K HA -0.071 4.248 4.320 -0.002 0.000 0.204 212 K C 1.818 178.473 176.600 0.092 0.000 1.050 212 K CA 1.597 57.934 56.287 0.083 0.000 0.942 212 K CB -0.186 32.356 32.500 0.070 0.000 0.724 212 K HN 0.298 nan 8.250 nan 0.000 0.446 213 A N -0.605 122.276 122.820 0.102 0.000 2.238 213 A HA 0.156 4.475 4.320 -0.002 0.000 0.210 213 A C 0.376 178.028 177.584 0.113 0.000 1.179 213 A CA -0.432 51.658 52.037 0.088 0.000 0.827 213 A CB -0.484 18.559 19.000 0.071 0.000 0.856 213 A HN 0.298 nan 8.150 nan 0.000 0.488 214 F N 0.648 120.603 119.950 0.007 0.000 2.563 214 F HA 0.332 4.857 4.527 -0.002 0.000 0.363 214 F C -0.050 175.755 175.800 0.008 0.000 1.123 214 F CA 0.423 58.428 58.000 0.008 0.000 1.307 214 F CB 0.830 39.835 39.000 0.008 0.000 1.115 214 F HN -0.126 nan 8.300 nan 0.000 0.592 215 V N 7.778 127.242 119.914 -0.749 0.000 2.349 215 V HA 0.270 4.388 4.120 -0.002 0.000 0.284 215 V C -2.068 173.597 176.094 -0.716 0.000 1.014 215 V CA -1.800 60.201 62.300 -0.499 0.000 0.826 215 V CB 1.081 32.721 31.823 -0.305 0.000 1.009 215 V HN 0.673 nan 8.190 nan 0.000 0.431 216 P HA 0.102 nan 4.420 nan 0.000 0.267 216 P C -0.380 176.888 177.300 -0.053 0.000 1.195 216 P CA 0.280 63.350 63.100 -0.050 0.000 0.773 216 P CB 0.579 32.305 31.700 0.043 0.000 0.837 217 E N 0.713 120.981 120.200 0.113 0.000 2.248 217 E HA 0.202 4.551 4.350 -0.002 0.000 0.267 217 E C -0.715 176.065 176.600 0.301 0.000 0.877 217 E CA -0.792 55.688 56.400 0.133 0.000 0.759 217 E CB 2.060 31.805 29.700 0.075 0.000 1.182 217 E HN 0.442 nan 8.360 nan 0.000 0.418 218 E N 3.262 123.610 120.200 0.247 0.000 2.313 218 E HA 0.341 4.690 4.350 -0.002 0.000 0.276 218 E C -1.302 175.527 176.600 0.382 0.000 1.031 218 E CA -0.348 56.211 56.400 0.266 0.000 0.857 218 E CB 0.520 30.346 29.700 0.209 0.000 1.040 218 E HN 0.373 nan 8.360 nan 0.000 0.408 219 F N 1.975 121.990 119.950 0.108 0.000 2.650 219 F HA 0.526 5.052 4.527 -0.002 0.000 0.310 219 F C -2.100 173.770 175.800 0.118 0.000 1.112 219 F CA -1.200 56.896 58.000 0.160 0.000 0.986 219 F CB 0.415 39.457 39.000 0.070 0.000 1.285 219 F HN 0.284 nan 8.300 nan 0.000 0.440 220 W N 1.595 122.855 121.300 -0.067 0.000 2.578 220 W HA 0.787 5.446 4.660 -0.002 0.000 0.364 220 W C -0.692 175.802 176.519 -0.041 0.000 1.144 220 W CA -0.516 56.762 57.345 -0.111 0.000 1.242 220 W CB 1.389 30.812 29.460 -0.062 0.000 1.382 220 W HN 0.603 nan 8.180 nan 0.000 0.625 221 E N -0.019 120.364 120.200 0.305 0.000 2.393 221 E HA 0.655 5.004 4.350 -0.002 0.000 0.273 221 E C -1.696 175.129 176.600 0.376 0.000 0.918 221 E CA -1.010 55.569 56.400 0.299 0.000 0.773 221 E CB 2.869 32.682 29.700 0.188 0.000 1.275 221 E HN 0.073 nan 8.360 nan 0.000 0.451 222 V N 1.841 121.996 119.914 0.402 0.000 2.623 222 V HA 0.338 4.457 4.120 -0.002 0.000 0.304 222 V C -1.222 174.972 176.094 0.167 0.000 1.054 222 V CA -0.854 61.618 62.300 0.286 0.000 0.882 222 V CB 2.045 34.039 31.823 0.285 0.000 1.002 222 V HN 0.644 nan 8.190 nan 0.000 0.424 223 D N 2.498 122.965 120.400 0.112 0.000 2.269 223 D HA 0.855 5.494 4.640 -0.002 0.000 0.244 223 D C -0.334 175.985 176.300 0.031 0.000 0.992 223 D CA -0.080 53.962 54.000 0.070 0.000 0.894 223 D CB 2.120 42.959 40.800 0.064 0.000 1.248 223 D HN 0.885 nan 8.370 nan 0.000 0.468 224 A N 0.632 123.460 122.820 0.013 0.000 2.374 224 A HA 0.605 4.924 4.320 -0.002 0.000 0.305 224 A C -0.771 176.777 177.584 -0.061 0.000 1.053 224 A CA -0.688 51.328 52.037 -0.034 0.000 0.726 224 A CB 1.222 20.205 19.000 -0.029 0.000 1.229 224 A HN 0.337 nan 8.150 nan 0.000 0.431 225 S N 1.737 117.386 115.700 -0.085 0.000 2.422 225 S HA 0.644 5.113 4.470 -0.002 0.000 0.298 225 S C 0.492 175.010 174.600 -0.138 0.000 1.118 225 S CA -0.033 58.117 58.200 -0.083 0.000 1.083 225 S CB 0.718 63.882 63.200 -0.059 0.000 0.971 225 S HN 1.046 nan 8.310 nan 0.000 0.478 226 T N 0.363 114.841 114.554 -0.128 0.000 2.883 226 T HA 0.735 5.083 4.350 -0.002 0.000 0.284 226 T C -0.406 174.240 174.700 -0.090 0.000 1.041 226 T CA -0.750 61.256 62.100 -0.156 0.000 1.007 226 T CB 1.662 70.415 68.868 -0.190 0.000 1.220 226 T HN 0.306 nan 8.240 nan 0.000 0.552 227 T N 1.811 116.316 114.554 -0.081 0.000 2.861 227 T HA 0.634 4.982 4.350 -0.002 0.000 0.287 227 T C 0.187 174.869 174.700 -0.030 0.000 1.003 227 T CA -0.651 61.421 62.100 -0.047 0.000 0.977 227 T CB 1.503 70.345 68.868 -0.043 0.000 0.996 227 T HN 1.063 nan 8.240 nan 0.000 0.448 228 T N 1.616 116.160 114.554 -0.017 0.000 2.788 228 T HA 0.309 4.658 4.350 -0.002 0.000 0.287 228 T C -1.764 172.934 174.700 -0.004 0.000 1.007 228 T CA -1.535 60.562 62.100 -0.005 0.000 1.005 228 T CB 0.468 69.336 68.868 -0.001 0.000 1.012 228 T HN 0.143 nan 8.240 nan 0.000 0.530 229 P HA -0.164 nan 4.420 nan 0.000 0.215 229 P C 2.130 179.430 177.300 0.000 0.000 1.157 229 P CA 1.816 64.918 63.100 0.003 0.000 0.868 229 P CB -0.241 31.463 31.700 0.006 0.000 0.788 230 S N -1.583 114.118 115.700 0.001 0.000 2.374 230 S HA -0.106 4.363 4.470 -0.002 0.000 0.227 230 S C 1.819 176.417 174.600 -0.003 0.000 1.037 230 S CA 1.721 59.921 58.200 -0.000 0.000 1.024 230 S CB -1.526 61.675 63.200 0.001 0.000 0.861 230 S HN 0.345 nan 8.310 nan 0.000 0.456 231 G N 0.282 109.079 108.800 -0.005 0.000 2.273 231 G HA2 -0.105 3.854 3.960 -0.002 0.000 0.162 231 G HA3 -0.105 3.854 3.960 -0.002 0.000 0.162 231 G C -0.305 174.589 174.900 -0.010 0.000 1.006 231 G CA -0.131 44.964 45.100 -0.008 0.000 0.704 231 G HN 0.558 nan 8.290 nan 0.000 0.487 232 E N 0.423 120.618 120.200 -0.007 0.000 2.408 232 E HA 0.515 4.864 4.350 -0.002 0.000 0.259 232 E C 0.696 177.289 176.600 -0.012 0.000 1.110 232 E CA 0.209 56.605 56.400 -0.007 0.000 0.929 232 E CB 1.008 30.706 29.700 -0.003 0.000 0.971 232 E HN 0.557 nan 8.360 nan 0.000 0.438 233 A N 2.249 125.062 122.820 -0.012 0.000 2.363 233 A HA 0.391 4.710 4.320 -0.002 0.000 0.270 233 A C -0.840 176.736 177.584 -0.014 0.000 1.121 233 A CA -0.353 51.673 52.037 -0.017 0.000 0.800 233 A CB 0.243 19.233 19.000 -0.015 0.000 1.052 233 A HN 0.338 nan 8.150 nan 0.000 0.493 234 L N 2.636 123.846 121.223 -0.021 0.000 2.406 234 L HA 0.709 5.048 4.340 -0.002 0.000 0.272 234 L C -0.040 176.819 176.870 -0.018 0.000 0.980 234 L CA -0.104 54.728 54.840 -0.013 0.000 0.831 234 L CB 1.530 43.583 42.059 -0.009 0.000 1.253 234 L HN 0.813 nan 8.230 nan 0.000 0.406 235 A N 6.288 129.105 122.820 -0.005 0.000 2.274 235 A HA 0.826 5.144 4.320 -0.002 0.000 0.309 235 A C -1.058 176.535 177.584 0.015 0.000 1.226 235 A CA -0.400 51.637 52.037 -0.001 0.000 0.853 235 A CB 0.377 19.380 19.000 0.005 0.000 1.146 235 A HN 0.727 nan 8.150 nan 0.000 0.518 236 L N 1.168 122.403 121.223 0.021 0.000 2.333 236 L HA 0.630 4.968 4.340 -0.002 0.000 0.263 236 L C -0.131 176.772 176.870 0.056 0.000 1.014 236 L CA -0.626 54.241 54.840 0.045 0.000 0.820 236 L CB 2.179 44.276 42.059 0.064 0.000 1.352 236 L HN 0.839 nan 8.230 nan 0.000 0.421 237 Q N 0.625 120.469 119.800 0.072 0.000 2.353 237 Q HA 0.519 4.858 4.340 -0.002 0.000 0.268 237 Q C -1.424 174.636 176.000 0.101 0.000 1.045 237 Q CA -0.747 55.109 55.803 0.090 0.000 0.811 237 Q CB 2.524 31.319 28.738 0.095 0.000 1.305 237 Q HN 0.449 nan 8.270 nan 0.000 0.447 238 V N 3.512 123.483 119.914 0.094 0.000 2.521 238 V HA 0.063 4.182 4.120 -0.002 0.000 0.286 238 V C 1.155 177.351 176.094 0.171 0.000 1.034 238 V CA 1.018 63.342 62.300 0.040 0.000 1.045 238 V CB 0.774 32.443 31.823 -0.257 0.000 0.974 238 V HN 1.098 nan 8.190 nan 0.000 0.480 239 T N 0.879 115.541 114.554 0.181 0.000 3.026 239 T HA 0.228 4.577 4.350 -0.002 0.000 0.245 239 T C 0.437 175.149 174.700 0.020 0.000 1.004 239 T CA 0.144 62.348 62.100 0.172 0.000 1.069 239 T CB 0.200 69.233 68.868 0.276 0.000 1.005 239 T HN 0.648 nan 8.240 nan 0.000 0.472 240 H N 0.308 119.465 119.070 0.145 0.000 2.928 240 H HA 0.771 5.326 4.556 -0.002 0.000 0.371 240 H C -1.113 174.240 175.328 0.042 0.000 1.186 240 H CA -0.820 55.300 56.048 0.120 0.000 1.134 240 H CB 1.834 31.626 29.762 0.050 0.000 1.824 240 H HN 0.325 nan 8.280 nan 0.000 0.554 241 Q N 1.297 121.154 119.800 0.095 0.000 2.275 241 Q HA 0.303 4.642 4.340 -0.002 0.000 0.258 241 Q C -1.102 174.806 176.000 -0.153 0.000 0.960 241 Q CA -0.565 55.077 55.803 -0.268 0.000 0.801 241 Q CB 0.630 29.240 28.738 -0.213 0.000 1.302 241 Q HN 0.912 nan 8.270 nan 0.000 0.433 242 N N 4.088 122.656 118.700 -0.220 0.000 2.776 242 N HA -0.205 4.534 4.740 -0.002 0.000 0.249 242 N C -0.952 174.536 175.510 -0.037 0.000 1.111 242 N CA 0.587 53.565 53.050 -0.120 0.000 0.711 242 N CB -0.672 37.760 38.487 -0.093 0.000 1.065 242 N HN 0.948 nan 8.380 nan 0.000 0.556 243 D N -2.456 117.941 120.400 -0.006 0.000 2.978 243 D HA -0.168 4.471 4.640 -0.002 0.000 0.205 243 D C -0.222 176.181 176.300 0.171 0.000 1.093 243 D CA 1.395 55.422 54.000 0.045 0.000 1.006 243 D CB -0.308 40.487 40.800 -0.008 0.000 1.116 243 D HN 0.425 nan 8.370 nan 0.000 0.419 244 K N 0.485 120.970 120.400 0.143 0.000 2.123 244 K HA 0.478 4.796 4.320 -0.002 0.000 0.259 244 K C -2.446 174.218 176.600 0.108 0.000 0.960 244 K CA -1.748 54.615 56.287 0.126 0.000 0.872 244 K CB 0.947 33.485 32.500 0.063 0.000 1.079 244 K HN -0.122 nan 8.250 nan 0.000 0.440 245 P HA -0.057 nan 4.420 nan 0.000 0.265 245 P C -0.620 176.710 177.300 0.050 0.000 1.187 245 P CA 0.136 63.158 63.100 -0.130 0.000 0.766 245 P CB 0.193 31.836 31.700 -0.095 0.000 0.820 246 F N 4.797 124.695 119.950 -0.087 0.000 2.375 246 F HA 0.371 4.897 4.527 -0.002 0.000 0.362 246 F C 0.563 176.411 175.800 0.079 0.000 1.129 246 F CA -0.073 57.953 58.000 0.045 0.000 1.154 246 F CB 0.192 39.263 39.000 0.117 0.000 1.205 246 F HN 0.122 nan 8.300 nan 0.000 0.513 247 R N 7.198 127.503 120.500 -0.325 0.000 2.734 247 R HA 0.201 4.540 4.340 -0.002 0.000 0.242 247 R C -2.759 173.425 176.300 -0.193 0.000 1.617 247 R CA -1.310 54.652 56.100 -0.230 0.000 1.572 247 R CB 0.854 31.124 30.300 -0.050 0.000 1.477 247 R HN 0.450 nan 8.270 nan 0.000 0.707 248 P HA 0.041 nan 4.420 nan 0.000 0.271 248 P C 0.675 178.018 177.300 0.073 0.000 1.233 248 P CA -0.008 62.992 63.100 -0.166 0.000 0.789 248 P CB 1.143 32.678 31.700 -0.275 0.000 0.951 249 V N -2.843 117.122 119.914 0.084 0.000 3.432 249 V HA 0.257 4.376 4.120 -0.002 0.000 0.298 249 V C 0.436 176.685 176.094 0.259 0.000 1.464 249 V CA -0.142 62.300 62.300 0.237 0.000 1.046 249 V CB -0.748 31.165 31.823 0.151 0.000 0.887 249 V HN 0.717 nan 8.190 nan 0.000 0.441 250 N N -0.320 118.374 118.700 -0.009 0.000 2.902 250 N HA 0.280 5.019 4.740 -0.002 0.000 0.268 250 N C 0.559 175.682 175.510 -0.645 0.000 1.450 250 N CA -0.403 52.608 53.050 -0.065 0.000 0.819 250 N CB 2.397 40.863 38.487 -0.035 0.000 1.540 250 N HN -0.049 nan 8.380 nan 0.000 0.545 251 K N 0.341 120.473 120.400 -0.448 0.000 2.057 251 K HA -0.113 4.206 4.320 -0.002 0.000 0.206 251 K C 1.189 177.494 176.600 -0.491 0.000 1.050 251 K CA 1.731 57.602 56.287 -0.694 0.000 0.935 251 K CB -0.023 32.341 32.500 -0.227 0.000 0.715 251 K HN 0.509 nan 8.250 nan 0.000 0.439 252 E N 0.723 120.763 120.200 -0.266 0.000 2.077 252 E HA -0.193 4.155 4.350 -0.002 0.000 0.193 252 E C 2.139 178.641 176.600 -0.164 0.000 0.989 252 E CA 1.408 57.706 56.400 -0.170 0.000 0.800 252 E CB -0.037 29.606 29.700 -0.094 0.000 0.746 252 E HN 0.346 nan 8.360 nan 0.000 0.452 253 Q N -0.023 119.668 119.800 -0.182 0.000 2.181 253 Q HA -0.161 4.178 4.340 -0.002 0.000 0.205 253 Q C 2.012 177.951 176.000 -0.103 0.000 0.980 253 Q CA 1.771 57.504 55.803 -0.117 0.000 0.862 253 Q CB -0.117 28.548 28.738 -0.121 0.000 0.905 253 Q HN 0.299 nan 8.270 nan 0.000 0.429 254 T N 0.396 114.794 114.554 -0.261 0.000 2.732 254 T HA -0.118 4.231 4.350 -0.002 0.000 0.261 254 T C 1.747 176.402 174.700 -0.075 0.000 1.040 254 T CA 0.741 62.734 62.100 -0.177 0.000 1.145 254 T CB -0.125 68.464 68.868 -0.465 0.000 0.866 254 T HN 0.177 nan 8.240 nan 0.000 0.427 255 Q N 0.914 120.629 119.800 -0.142 0.000 2.152 255 Q HA -0.086 4.253 4.340 -0.002 0.000 0.206 255 Q C 2.679 178.666 176.000 -0.021 0.000 0.985 255 Q CA 1.666 57.426 55.803 -0.071 0.000 0.863 255 Q CB -0.754 27.936 28.738 -0.081 0.000 0.904 255 Q HN 0.565 nan 8.270 nan 0.000 0.422 256 A N 0.972 123.786 122.820 -0.011 0.000 1.865 256 A HA -0.157 4.162 4.320 -0.002 0.000 0.217 256 A C 2.323 179.956 177.584 0.083 0.000 1.191 256 A CA 2.294 54.351 52.037 0.033 0.000 0.623 256 A CB -0.791 18.231 19.000 0.037 0.000 0.826 256 A HN 0.398 nan 8.150 nan 0.000 0.444 257 A N -0.982 121.919 122.820 0.136 0.000 1.969 257 A HA 0.084 4.403 4.320 -0.002 0.000 0.218 257 A C 2.224 179.783 177.584 -0.041 0.000 1.169 257 A CA 1.553 53.708 52.037 0.197 0.000 0.635 257 A CB -0.815 18.435 19.000 0.416 0.000 0.810 257 A HN 0.368 nan 8.150 nan 0.000 0.445 258 V N 1.013 120.916 119.914 -0.018 0.000 2.343 258 V HA -0.249 3.870 4.120 -0.002 0.000 0.247 258 V C 2.979 179.041 176.094 -0.053 0.000 1.051 258 V CA 2.477 64.742 62.300 -0.058 0.000 1.036 258 V CB -0.680 31.134 31.823 -0.015 0.000 0.654 258 V HN 0.806 nan 8.190 nan 0.000 0.451 259 S N -0.781 114.908 115.700 -0.017 0.000 2.428 259 S HA -0.041 4.428 4.470 -0.002 0.000 0.230 259 S C 1.923 176.527 174.600 0.006 0.000 1.014 259 S CA 1.034 59.232 58.200 -0.003 0.000 0.957 259 S CB -0.395 62.810 63.200 0.008 0.000 0.784 259 S HN 0.496 nan 8.310 nan 0.000 0.499 260 L N 0.566 121.800 121.223 0.017 0.000 2.044 260 L HA 0.093 4.431 4.340 -0.002 0.000 0.205 260 L C 2.476 179.340 176.870 -0.009 0.000 1.075 260 L CA 1.048 55.925 54.840 0.063 0.000 0.747 260 L CB -0.467 41.722 42.059 0.218 0.000 0.903 260 L HN 0.302 nan 8.230 nan 0.000 0.435 261 L N -0.468 120.646 121.223 -0.181 0.000 2.265 261 L HA -0.217 4.122 4.340 -0.002 0.000 0.215 261 L C 2.251 179.121 176.870 0.001 0.000 1.117 261 L CA 0.947 55.638 54.840 -0.248 0.000 0.782 261 L CB -0.308 41.474 42.059 -0.462 0.000 0.914 261 L HN 0.301 nan 8.230 nan 0.000 0.441 262 E N -0.080 120.120 120.200 0.001 0.000 2.347 262 E HA -0.149 4.200 4.350 -0.002 0.000 0.196 262 E C 1.645 178.285 176.600 0.066 0.000 1.008 262 E CA 0.691 57.115 56.400 0.040 0.000 0.852 262 E CB 0.303 30.010 29.700 0.012 0.000 0.783 262 E HN 0.423 nan 8.360 nan 0.000 0.505 263 K N -0.467 119.966 120.400 0.056 0.000 2.360 263 K HA 0.250 4.569 4.320 -0.002 0.000 0.196 263 K C 0.418 177.055 176.600 0.061 0.000 1.049 263 K CA -0.018 56.302 56.287 0.055 0.000 1.049 263 K CB 1.006 33.528 32.500 0.037 0.000 0.881 263 K HN -0.053 nan 8.250 nan 0.000 0.542 264 A N 1.953 124.798 122.820 0.043 0.000 2.448 264 A HA 0.169 4.488 4.320 -0.002 0.000 0.239 264 A C -0.060 177.539 177.584 0.025 0.000 1.080 264 A CA 0.019 52.032 52.037 -0.040 0.000 0.779 264 A CB 0.195 19.053 19.000 -0.237 0.000 1.026 264 A HN 0.143 nan 8.150 nan 0.000 0.499 265 R N 0.387 120.874 120.500 -0.022 0.000 2.255 265 R HA 0.471 4.810 4.340 -0.002 0.000 0.326 265 R C -1.836 174.470 176.300 0.010 0.000 0.986 265 R CA -0.162 55.979 56.100 0.068 0.000 0.847 265 R CB -0.026 30.296 30.300 0.037 0.000 1.111 265 R HN 0.592 nan 8.270 nan 0.000 0.452 266 Y N 2.106 122.408 120.300 0.005 0.000 2.308 266 Y HA 0.448 4.997 4.550 -0.002 0.000 0.329 266 Y C 0.401 176.304 175.900 0.006 0.000 1.111 266 Y CA -0.119 57.984 58.100 0.005 0.000 1.179 266 Y CB 1.733 40.191 38.460 -0.003 0.000 1.201 266 Y HN 0.712 nan 8.280 nan 0.000 0.483 267 S N -0.037 115.739 115.700 0.126 0.000 2.537 267 S HA 0.546 5.015 4.470 -0.002 0.000 0.270 267 S C -1.460 173.177 174.600 0.062 0.000 1.142 267 S CA -1.127 57.121 58.200 0.079 0.000 0.870 267 S CB 1.022 64.247 63.200 0.043 0.000 1.112 267 S HN 0.283 nan 8.310 nan 0.000 0.466 268 V N 3.481 123.425 119.914 0.050 0.000 2.377 268 V HA 0.128 4.247 4.120 -0.002 0.000 0.254 268 V C 1.321 177.429 176.094 0.024 0.000 1.060 268 V CA -0.062 62.261 62.300 0.038 0.000 1.068 268 V CB -0.168 31.674 31.823 0.032 0.000 1.113 268 V HN 0.883 nan 8.190 nan 0.000 0.484 269 L N 3.170 124.404 121.223 0.018 0.000 2.478 269 L HA 0.254 4.593 4.340 -0.002 0.000 0.223 269 L C 0.897 177.768 176.870 0.002 0.000 1.140 269 L CA 1.159 56.002 54.840 0.004 0.000 0.842 269 L CB 0.218 42.273 42.059 -0.006 0.000 0.953 269 L HN 0.808 nan 8.230 nan 0.000 0.452 270 E N -0.584 119.621 120.200 0.008 0.000 2.472 270 E HA 0.232 4.581 4.350 -0.002 0.000 0.290 270 E C -1.346 175.260 176.600 0.012 0.000 1.059 270 E CA -0.721 55.682 56.400 0.006 0.000 0.861 270 E CB 1.130 30.829 29.700 -0.001 0.000 1.213 270 E HN 0.097 nan 8.360 nan 0.000 0.425 271 R N 2.514 123.020 120.500 0.011 0.000 2.686 271 R HA 0.462 4.801 4.340 -0.002 0.000 0.283 271 R C -1.545 174.763 176.300 0.013 0.000 0.978 271 R CA -0.477 55.631 56.100 0.014 0.000 0.897 271 R CB 1.919 32.228 30.300 0.015 0.000 1.192 271 R HN 0.546 nan 8.270 nan 0.000 0.457 272 E N 2.815 123.024 120.200 0.015 0.000 2.274 272 E HA 0.210 4.559 4.350 -0.002 0.000 0.269 272 E C -1.629 174.982 176.600 0.019 0.000 0.891 272 E CA -0.734 55.675 56.400 0.015 0.000 0.784 272 E CB 1.390 31.099 29.700 0.014 0.000 1.225 272 E HN 0.553 nan 8.360 nan 0.000 0.412 273 D N 5.194 125.605 120.400 0.019 0.000 2.440 273 D HA 0.208 4.847 4.640 -0.002 0.000 0.239 273 D C -0.668 175.646 176.300 0.025 0.000 1.084 273 D CA -0.421 53.593 54.000 0.023 0.000 0.843 273 D CB 1.409 42.222 40.800 0.022 0.000 1.097 273 D HN 0.360 nan 8.370 nan 0.000 0.531 274 K N 0.818 121.235 120.400 0.030 0.000 2.378 274 K HA 0.571 4.890 4.320 -0.002 0.000 0.252 274 K C -3.135 173.492 176.600 0.046 0.000 0.931 274 K CA -1.837 54.469 56.287 0.032 0.000 0.794 274 K CB 3.071 35.587 32.500 0.027 0.000 1.181 274 K HN -0.022 nan 8.250 nan 0.000 0.425 275 P HA 0.053 nan 4.420 nan 0.000 0.281 275 P C -0.676 176.673 177.300 0.082 0.000 1.252 275 P CA -0.026 63.115 63.100 0.068 0.000 0.778 275 P CB 1.310 33.040 31.700 0.051 0.000 0.895 276 T N -0.213 114.416 114.554 0.126 0.000 2.910 276 T HA 0.807 5.156 4.350 -0.002 0.000 0.287 276 T C -0.067 174.764 174.700 0.218 0.000 1.050 276 T CA -0.603 61.575 62.100 0.131 0.000 1.011 276 T CB 1.577 70.496 68.868 0.085 0.000 1.195 276 T HN 0.556 nan 8.240 nan 0.000 0.540 277 T N -2.013 112.661 114.554 0.200 0.000 2.864 277 T HA 0.755 5.104 4.350 -0.002 0.000 0.299 277 T C -0.883 173.970 174.700 0.255 0.000 1.166 277 T CA -0.666 61.594 62.100 0.267 0.000 1.007 277 T CB 1.476 70.453 68.868 0.182 0.000 1.219 277 T HN 1.379 nan 8.240 nan 0.000 0.506 278 S N 0.388 116.300 115.700 0.352 0.000 2.614 278 S HA 0.661 5.130 4.470 -0.002 0.000 0.288 278 S C -1.038 173.813 174.600 0.418 0.000 1.137 278 S CA -1.086 57.327 58.200 0.354 0.000 0.992 278 S CB 1.190 64.658 63.200 0.447 0.000 1.026 278 S HN 0.880 nan 8.310 nan 0.000 0.486 279 K N 2.858 123.343 120.400 0.142 0.000 2.098 279 K HA 0.594 4.913 4.320 -0.002 0.000 0.258 279 K C -2.493 173.742 176.600 -0.608 0.000 0.973 279 K CA -2.173 54.049 56.287 -0.108 0.000 0.898 279 K CB 0.730 33.182 32.500 -0.079 0.000 1.057 279 K HN 0.479 nan 8.250 nan 0.000 0.447 280 P HA 0.050 nan 4.420 nan 0.000 0.276 280 P C -0.228 176.621 177.300 -0.750 0.000 1.244 280 P CA -0.391 61.731 63.100 -1.631 0.000 0.801 280 P CB 0.790 31.759 31.700 -1.219 0.000 1.006 281 G N 0.495 108.879 108.800 -0.693 0.000 2.572 281 G HA2 0.443 4.401 3.960 -0.002 0.000 0.261 281 G HA3 0.443 4.401 3.960 -0.002 0.000 0.261 281 G C -0.016 174.539 174.900 -0.575 0.000 1.197 281 G CA -0.286 44.538 45.100 -0.461 0.000 0.870 281 G HN 0.693 nan 8.290 nan 0.000 0.548 282 A N 1.678 124.113 122.820 -0.642 0.000 2.386 282 A HA 0.573 4.892 4.320 -0.002 0.000 0.246 282 A C -1.554 175.573 177.584 -0.761 0.000 1.089 282 A CA -0.852 50.495 52.037 -1.149 0.000 0.790 282 A CB -0.002 18.525 19.000 -0.789 0.000 1.042 282 A HN 0.594 nan 8.150 nan 0.000 0.497 283 P HA 0.155 nan 4.420 nan 0.000 0.271 283 P C -0.537 176.595 177.300 -0.281 0.000 1.218 283 P CA 0.002 62.860 63.100 -0.403 0.000 0.780 283 P CB 0.209 31.817 31.700 -0.153 0.000 0.901 284 F N 1.898 121.791 119.950 -0.095 0.000 2.586 284 F HA 0.106 4.632 4.527 -0.002 0.000 0.344 284 F C 1.366 177.130 175.800 -0.060 0.000 1.188 284 F CA 0.526 58.482 58.000 -0.074 0.000 1.359 284 F CB -0.357 38.613 39.000 -0.050 0.000 1.129 284 F HN 0.232 nan 8.300 nan 0.000 0.609 285 I N -3.360 117.335 120.570 0.209 0.000 3.095 285 I HA 0.413 4.581 4.170 -0.002 0.000 0.310 285 I C 0.624 176.769 176.117 0.045 0.000 1.196 285 I CA -0.928 60.423 61.300 0.084 0.000 0.985 285 I CB 1.617 39.651 38.000 0.057 0.000 1.250 285 I HN 0.436 nan 8.210 nan 0.000 0.446 286 T N 1.453 116.014 114.554 0.012 0.000 2.564 286 T HA -0.264 4.084 4.350 -0.002 0.000 0.264 286 T C 1.904 176.591 174.700 -0.022 0.000 1.100 286 T CA 2.955 65.056 62.100 0.002 0.000 1.171 286 T CB -0.650 68.257 68.868 0.065 0.000 0.863 286 T HN 0.897 nan 8.240 nan 0.000 0.430 287 S N 1.854 117.535 115.700 -0.031 0.000 2.351 287 S HA -0.209 4.260 4.470 -0.002 0.000 0.220 287 S C 2.361 176.901 174.600 -0.100 0.000 1.035 287 S CA 2.207 60.309 58.200 -0.163 0.000 1.031 287 S CB -1.513 61.546 63.200 -0.235 0.000 0.928 287 S HN 0.760 nan 8.310 nan 0.000 0.433 288 T N 1.026 115.570 114.554 -0.018 0.000 2.759 288 T HA -0.083 4.266 4.350 -0.002 0.000 0.269 288 T C 1.772 176.431 174.700 -0.068 0.000 1.042 288 T CA 1.322 63.455 62.100 0.054 0.000 1.140 288 T CB -0.915 68.083 68.868 0.217 0.000 0.864 288 T HN 0.291 nan 8.240 nan 0.000 0.455 289 L N 1.441 122.529 121.223 -0.226 0.000 2.017 289 L HA -0.076 4.263 4.340 -0.002 0.000 0.208 289 L C 2.758 179.398 176.870 -0.383 0.000 1.073 289 L CA 1.800 56.249 54.840 -0.653 0.000 0.745 289 L CB -0.951 40.853 42.059 -0.425 0.000 0.894 289 L HN 0.320 nan 8.230 nan 0.000 0.432 290 Q N -1.022 118.662 119.800 -0.193 0.000 2.061 290 Q HA -0.305 4.034 4.340 -0.002 0.000 0.204 290 Q C 2.262 178.208 176.000 -0.090 0.000 0.984 290 Q CA 1.898 57.636 55.803 -0.108 0.000 0.846 290 Q CB -0.341 28.351 28.738 -0.076 0.000 0.902 290 Q HN 0.608 nan 8.270 nan 0.000 0.421 291 Q N 0.830 120.576 119.800 -0.090 0.000 2.084 291 Q HA -0.163 4.176 4.340 -0.002 0.000 0.202 291 Q C 1.911 177.881 176.000 -0.050 0.000 0.978 291 Q CA 1.911 57.685 55.803 -0.049 0.000 0.844 291 Q CB -0.384 28.337 28.738 -0.029 0.000 0.898 291 Q HN 0.364 nan 8.270 nan 0.000 0.426 292 A N 0.214 122.981 122.820 -0.089 0.000 1.930 292 A HA 0.018 4.337 4.320 -0.002 0.000 0.217 292 A C 2.290 179.806 177.584 -0.113 0.000 1.175 292 A CA 1.696 53.692 52.037 -0.068 0.000 0.627 292 A CB -1.106 17.845 19.000 -0.081 0.000 0.815 292 A HN 0.553 nan 8.150 nan 0.000 0.443 293 A N -0.881 121.848 122.820 -0.152 0.000 1.930 293 A HA -0.057 4.262 4.320 -0.002 0.000 0.217 293 A C 2.466 179.986 177.584 -0.106 0.000 1.175 293 A CA 2.076 54.048 52.037 -0.108 0.000 0.627 293 A CB -0.766 18.254 19.000 0.034 0.000 0.815 293 A HN 0.563 nan 8.150 nan 0.000 0.443 294 S N -1.327 114.349 115.700 -0.041 0.000 2.371 294 S HA -0.102 4.366 4.470 -0.002 0.000 0.224 294 S C 2.081 176.653 174.600 -0.046 0.000 1.029 294 S CA 2.026 60.216 58.200 -0.016 0.000 0.978 294 S CB -0.497 62.709 63.200 0.010 0.000 0.833 294 S HN 0.556 nan 8.310 nan 0.000 0.466 295 T N 1.438 115.966 114.554 -0.043 0.000 2.770 295 T HA 0.068 4.417 4.350 -0.002 0.000 0.263 295 T C 2.053 176.721 174.700 -0.054 0.000 1.039 295 T CA 1.174 63.255 62.100 -0.033 0.000 1.142 295 T CB -0.179 68.683 68.868 -0.010 0.000 0.868 295 T HN 0.196 nan 8.240 nan 0.000 0.435 296 R N 0.550 121.005 120.500 -0.076 0.000 2.062 296 R HA 0.256 4.595 4.340 -0.002 0.000 0.226 296 R C 1.894 178.087 176.300 -0.179 0.000 1.125 296 R CA 1.000 57.046 56.100 -0.090 0.000 0.966 296 R CB -0.341 29.923 30.300 -0.059 0.000 0.861 296 R HN 0.345 nan 8.270 nan 0.000 0.433 297 L N -1.713 119.308 121.223 -0.338 0.000 2.766 297 L HA 0.392 4.731 4.340 -0.002 0.000 0.242 297 L C 0.649 177.185 176.870 -0.556 0.000 1.136 297 L CA 0.224 54.702 54.840 -0.603 0.000 0.933 297 L CB 0.629 41.947 42.059 -1.235 0.000 1.241 297 L HN 0.387 nan 8.230 nan 0.000 0.522 298 G N 0.631 109.268 108.800 -0.271 0.000 2.221 298 G HA2 -0.281 3.677 3.960 -0.002 0.000 0.265 298 G HA3 -0.281 3.677 3.960 -0.002 0.000 0.265 298 G C -0.184 174.798 174.900 0.136 0.000 1.041 298 G CA -0.225 44.837 45.100 -0.063 0.000 0.807 298 G HN 0.107 nan 8.290 nan 0.000 0.502 299 F N 0.925 120.868 119.950 -0.012 0.000 2.408 299 F HA 0.657 5.183 4.527 -0.002 0.000 0.344 299 F C 1.188 176.975 175.800 -0.021 0.000 1.112 299 F CA -1.196 56.794 58.000 -0.015 0.000 1.096 299 F CB 1.129 40.118 39.000 -0.019 0.000 1.129 299 F HN 0.208 nan 8.300 nan 0.000 0.486 300 G N 1.647 110.545 108.800 0.164 0.000 2.599 300 G HA2 0.355 4.313 3.960 -0.002 0.000 0.264 300 G HA3 0.355 4.313 3.960 -0.002 0.000 0.264 300 G C 0.849 175.783 174.900 0.058 0.000 1.200 300 G CA -0.625 44.519 45.100 0.073 0.000 0.896 300 G HN 0.490 nan 8.290 nan 0.000 0.536 301 V N 0.471 120.410 119.914 0.041 0.000 2.332 301 V HA -0.188 3.931 4.120 -0.002 0.000 0.248 301 V C 2.864 178.972 176.094 0.022 0.000 1.055 301 V CA 2.357 64.677 62.300 0.034 0.000 1.038 301 V CB -0.525 31.326 31.823 0.047 0.000 0.651 301 V HN 0.846 nan 8.190 nan 0.000 0.450 302 K N 0.352 120.763 120.400 0.018 0.000 2.026 302 K HA -0.284 4.035 4.320 -0.002 0.000 0.208 302 K C 2.248 178.835 176.600 -0.021 0.000 1.048 302 K CA 2.083 58.373 56.287 0.005 0.000 0.929 302 K CB -0.131 32.372 32.500 0.006 0.000 0.713 302 K HN 0.361 nan 8.250 nan 0.000 0.439 303 K N 0.355 120.730 120.400 -0.043 0.000 1.991 303 K HA -0.116 4.202 4.320 -0.002 0.000 0.212 303 K C 1.884 178.409 176.600 -0.125 0.000 1.049 303 K CA 2.475 58.692 56.287 -0.117 0.000 0.932 303 K CB -0.664 31.731 32.500 -0.174 0.000 0.717 303 K HN 0.086 nan 8.250 nan 0.000 0.441 304 T N 1.073 115.593 114.554 -0.057 0.000 2.720 304 T HA -0.132 4.217 4.350 -0.002 0.000 0.268 304 T C 1.656 176.346 174.700 -0.016 0.000 1.037 304 T CA 1.659 63.753 62.100 -0.010 0.000 1.144 304 T CB -0.140 68.757 68.868 0.049 0.000 0.864 304 T HN 0.156 nan 8.240 nan 0.000 0.444 305 M N 0.233 119.824 119.600 -0.014 0.000 2.319 305 M HA 0.190 4.669 4.480 -0.002 0.000 0.265 305 M C 2.167 178.464 176.300 -0.004 0.000 1.068 305 M CA 1.145 56.437 55.300 -0.014 0.000 1.118 305 M CB -1.080 31.515 32.600 -0.009 0.000 1.395 305 M HN 0.307 nan 8.290 nan 0.000 0.435 306 M N -1.026 118.568 119.600 -0.010 0.000 2.200 306 M HA -0.111 4.368 4.480 -0.002 0.000 0.265 306 M C 2.125 178.432 176.300 0.012 0.000 1.066 306 M CA 1.273 56.574 55.300 0.002 0.000 1.127 306 M CB -0.174 32.418 32.600 -0.014 0.000 1.379 306 M HN 0.192 nan 8.290 nan 0.000 0.420 307 M N -0.606 118.987 119.600 -0.012 0.000 2.200 307 M HA -0.058 4.421 4.480 -0.002 0.000 0.265 307 M C 2.465 178.809 176.300 0.073 0.000 1.066 307 M CA 1.343 56.650 55.300 0.012 0.000 1.127 307 M CB -0.577 32.000 32.600 -0.039 0.000 1.379 307 M HN 0.318 nan 8.290 nan 0.000 0.420 308 A N 0.647 123.503 122.820 0.061 0.000 1.865 308 A HA -0.280 4.039 4.320 -0.002 0.000 0.217 308 A C 2.053 179.722 177.584 0.141 0.000 1.191 308 A CA 2.210 54.299 52.037 0.088 0.000 0.623 308 A CB -1.063 17.951 19.000 0.022 0.000 0.826 308 A HN 0.606 nan 8.150 nan 0.000 0.444 309 Q N -0.636 119.234 119.800 0.115 0.000 2.135 309 Q HA -0.232 4.107 4.340 -0.002 0.000 0.204 309 Q C 2.262 178.405 176.000 0.238 0.000 0.981 309 Q CA 1.896 57.823 55.803 0.206 0.000 0.856 309 Q CB -0.182 28.643 28.738 0.145 0.000 0.902 309 Q HN 0.660 nan 8.270 nan 0.000 0.425 310 R N -0.159 120.430 120.500 0.149 0.000 2.092 310 R HA -0.081 4.258 4.340 -0.002 0.000 0.231 310 R C 2.224 178.604 176.300 0.133 0.000 1.119 310 R CA 1.232 57.400 56.100 0.112 0.000 0.970 310 R CB -0.095 30.252 30.300 0.078 0.000 0.864 310 R HN 0.356 nan 8.270 nan 0.000 0.440 311 L N -0.595 120.748 121.223 0.200 0.000 2.109 311 L HA -0.145 4.194 4.340 -0.002 0.000 0.207 311 L C 2.305 179.327 176.870 0.253 0.000 1.086 311 L CA 0.977 55.987 54.840 0.284 0.000 0.760 311 L CB -0.562 41.706 42.059 0.349 0.000 0.910 311 L HN 0.259 nan 8.230 nan 0.000 0.437 312 Y N 1.338 121.727 120.300 0.148 0.000 2.133 312 Y HA -0.230 4.319 4.550 -0.002 0.000 0.287 312 Y C 2.323 178.287 175.900 0.106 0.000 1.134 312 Y CA 1.568 59.757 58.100 0.148 0.000 1.133 312 Y CB -0.313 38.250 38.460 0.171 0.000 0.987 312 Y HN 0.155 nan 8.280 nan 0.000 0.502 313 E N 0.131 120.165 120.200 -0.277 0.000 2.338 313 E HA -0.093 4.255 4.350 -0.002 0.000 0.197 313 E C 1.934 178.365 176.600 -0.281 0.000 1.007 313 E CA 0.623 56.792 56.400 -0.385 0.000 0.849 313 E CB -0.186 29.449 29.700 -0.109 0.000 0.774 313 E HN 0.595 nan 8.360 nan 0.000 0.506 314 A N 0.379 123.051 122.820 -0.246 0.000 2.218 314 A HA 0.279 4.598 4.320 -0.002 0.000 0.209 314 A C 1.712 178.951 177.584 -0.576 0.000 1.168 314 A CA 0.701 52.501 52.037 -0.395 0.000 0.804 314 A CB -0.064 18.687 19.000 -0.415 0.000 0.834 314 A HN 0.297 nan 8.150 nan 0.000 0.482 315 G N -2.269 106.319 108.800 -0.354 0.000 2.136 315 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.242 315 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.242 315 G C 0.423 175.289 174.900 -0.057 0.000 0.989 315 G CA 0.634 45.614 45.100 -0.199 0.000 0.682 315 G HN 0.437 nan 8.290 nan 0.000 0.522 316 Y N -0.117 120.247 120.300 0.108 0.000 2.476 316 Y HA 0.452 5.001 4.550 -0.002 0.000 0.283 316 Y C 1.832 177.910 175.900 0.297 0.000 1.109 316 Y CA 0.331 58.533 58.100 0.169 0.000 1.246 316 Y CB 0.188 38.702 38.460 0.089 0.000 1.068 316 Y HN 0.663 nan 8.280 nan 0.000 0.552 317 I N -3.467 117.353 120.570 0.418 0.000 3.191 317 I HA 0.595 4.763 4.170 -0.002 0.000 0.313 317 I C -0.029 176.291 176.117 0.339 0.000 1.193 317 I CA -1.354 60.144 61.300 0.331 0.000 0.968 317 I CB 1.931 40.114 38.000 0.304 0.000 1.262 317 I HN -0.130 nan 8.210 nan 0.000 0.456 318 T N -0.537 114.158 114.554 0.233 0.000 2.788 318 T HA 0.229 4.578 4.350 -0.002 0.000 0.287 318 T C -0.099 174.730 174.700 0.215 0.000 1.007 318 T CA -0.097 62.157 62.100 0.256 0.000 1.005 318 T CB 0.377 69.325 68.868 0.134 0.000 1.012 318 T HN 0.510 nan 8.240 nan 0.000 0.530 319 Y N 3.006 123.261 120.300 -0.075 0.000 2.895 319 Y HA 0.009 4.558 4.550 -0.002 0.000 0.334 319 Y C 1.646 177.371 175.900 -0.291 0.000 1.261 319 Y CA -0.968 56.829 58.100 -0.505 0.000 1.560 319 Y CB 0.323 38.572 38.460 -0.352 0.000 1.253 319 Y HN 0.649 nan 8.280 nan 0.000 0.582 320 M N 4.760 123.943 119.600 -0.695 0.000 2.563 320 M HA 0.211 4.690 4.480 -0.002 0.000 0.231 320 M C -0.581 175.411 176.300 -0.514 0.000 1.136 320 M CA 1.037 56.069 55.300 -0.446 0.000 1.026 320 M CB -0.447 31.991 32.600 -0.269 0.000 1.597 320 M HN 0.556 nan 8.290 nan 0.000 0.495 321 R N 0.976 120.955 120.500 -0.868 0.000 2.312 321 R HA 0.558 4.897 4.340 -0.002 0.000 0.310 321 R C -0.827 175.272 176.300 -0.335 0.000 1.064 321 R CA -0.033 55.725 56.100 -0.569 0.000 0.983 321 R CB 1.258 31.160 30.300 -0.663 0.000 1.139 321 R HN 0.268 nan 8.270 nan 0.000 0.536 322 T N 0.220 114.661 114.554 -0.188 0.000 2.830 322 T HA 0.155 4.504 4.350 -0.002 0.000 0.322 322 T C -1.233 173.441 174.700 -0.043 0.000 1.501 322 T CA -0.698 61.324 62.100 -0.131 0.000 1.036 322 T CB 1.366 70.187 68.868 -0.079 0.000 1.379 322 T HN 0.617 nan 8.240 nan 0.000 0.493 323 D N 0.620 121.008 120.400 -0.021 0.000 2.563 323 D HA 0.292 4.931 4.640 -0.002 0.000 0.237 323 D C 0.119 176.448 176.300 0.048 0.000 1.282 323 D CA -0.287 53.731 54.000 0.031 0.000 0.816 323 D CB 0.453 41.279 40.800 0.043 0.000 1.066 323 D HN 0.324 nan 8.370 nan 0.000 0.501 324 S N 0.174 115.909 115.700 0.057 0.000 2.442 324 S HA 0.407 4.876 4.470 -0.002 0.000 0.297 324 S C 0.817 175.459 174.600 0.070 0.000 1.131 324 S CA -0.373 57.879 58.200 0.086 0.000 1.092 324 S CB 1.020 64.308 63.200 0.146 0.000 0.998 324 S HN 0.223 nan 8.310 nan 0.000 0.478 325 T N 1.593 116.186 114.554 0.066 0.000 3.244 325 T HA 0.234 4.582 4.350 -0.002 0.000 0.254 325 T C 0.317 175.069 174.700 0.087 0.000 1.024 325 T CA -0.515 61.614 62.100 0.047 0.000 0.920 325 T CB -0.717 68.164 68.868 0.021 0.000 1.042 325 T HN 0.550 nan 8.240 nan 0.000 0.572 326 N N 1.002 119.760 118.700 0.097 0.000 2.483 326 N HA 0.512 5.251 4.740 -0.002 0.000 0.269 326 N C -0.955 174.621 175.510 0.110 0.000 1.209 326 N CA -0.590 52.525 53.050 0.108 0.000 0.969 326 N CB 0.550 39.090 38.487 0.088 0.000 1.173 326 N HN 0.314 nan 8.380 nan 0.000 0.475 327 L N 1.082 122.378 121.223 0.123 0.000 2.408 327 L HA 0.437 4.776 4.340 -0.002 0.000 0.268 327 L C 0.157 177.093 176.870 0.110 0.000 0.986 327 L CA -1.069 53.852 54.840 0.135 0.000 0.820 327 L CB 1.877 44.059 42.059 0.206 0.000 1.303 327 L HN 0.664 nan 8.230 nan 0.000 0.411 328 S N 0.709 116.468 115.700 0.099 0.000 2.589 328 S HA 0.046 4.515 4.470 -0.002 0.000 0.265 328 S C 0.760 175.413 174.600 0.087 0.000 1.342 328 S CA -0.170 58.078 58.200 0.081 0.000 1.005 328 S CB 1.330 64.573 63.200 0.071 0.000 0.909 328 S HN 0.816 nan 8.310 nan 0.000 0.555 329 Q N 0.377 120.217 119.800 0.067 0.000 2.084 329 Q HA -0.192 4.146 4.340 -0.002 0.000 0.202 329 Q C 1.014 177.058 176.000 0.074 0.000 0.978 329 Q CA 2.042 57.883 55.803 0.063 0.000 0.844 329 Q CB -0.282 28.484 28.738 0.047 0.000 0.898 329 Q HN 0.835 nan 8.270 nan 0.000 0.426 330 D N 0.107 120.551 120.400 0.073 0.000 2.144 330 D HA -0.126 4.512 4.640 -0.002 0.000 0.200 330 D C 1.723 178.090 176.300 0.112 0.000 0.978 330 D CA 1.248 55.295 54.000 0.079 0.000 0.833 330 D CB -0.263 40.576 40.800 0.064 0.000 0.961 330 D HN 0.393 nan 8.370 nan 0.000 0.470 331 A N 0.780 123.677 122.820 0.130 0.000 1.902 331 A HA -0.142 4.177 4.320 -0.002 0.000 0.217 331 A C 2.516 180.271 177.584 0.285 0.000 1.181 331 A CA 1.289 53.448 52.037 0.203 0.000 0.623 331 A CB -0.700 18.404 19.000 0.173 0.000 0.818 331 A HN 0.161 nan 8.150 nan 0.000 0.443 332 V N 0.728 120.760 119.914 0.195 0.000 2.548 332 V HA -0.175 3.944 4.120 -0.002 0.000 0.249 332 V C 2.134 178.282 176.094 0.090 0.000 1.055 332 V CA 1.855 64.232 62.300 0.129 0.000 1.065 332 V CB -0.848 31.030 31.823 0.093 0.000 0.681 332 V HN 0.534 nan 8.190 nan 0.000 0.462 333 N N 0.596 119.354 118.700 0.097 0.000 2.250 333 N HA -0.092 4.647 4.740 -0.002 0.000 0.181 333 N C 1.931 177.503 175.510 0.103 0.000 1.017 333 N CA 1.791 54.890 53.050 0.083 0.000 0.866 333 N CB -0.284 38.245 38.487 0.071 0.000 0.985 333 N HN 0.675 nan 8.380 nan 0.000 0.429 334 M N -0.625 119.055 119.600 0.133 0.000 2.175 334 M HA 0.003 4.482 4.480 -0.002 0.000 0.264 334 M C 2.027 178.439 176.300 0.186 0.000 1.063 334 M CA 1.385 56.781 55.300 0.161 0.000 1.119 334 M CB -0.529 32.178 32.600 0.178 0.000 1.377 334 M HN -0.142 nan 8.290 nan 0.000 0.415 335 V N 1.077 121.087 119.914 0.160 0.000 2.358 335 V HA -0.182 3.937 4.120 -0.002 0.000 0.246 335 V C 2.511 178.648 176.094 0.073 0.000 1.047 335 V CA 1.872 64.207 62.300 0.059 0.000 1.035 335 V CB -0.479 31.170 31.823 -0.290 0.000 0.658 335 V HN 0.590 nan 8.190 nan 0.000 0.452 336 R N -0.046 120.487 120.500 0.055 0.000 2.105 336 R HA -0.102 4.237 4.340 -0.002 0.000 0.239 336 R C 2.344 178.710 176.300 0.110 0.000 1.135 336 R CA 1.483 57.624 56.100 0.069 0.000 0.967 336 R CB -0.908 29.423 30.300 0.051 0.000 0.861 336 R HN 0.633 nan 8.270 nan 0.000 0.442 337 G N -0.020 108.850 108.800 0.118 0.000 2.421 337 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.216 337 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.216 337 G C 1.218 176.195 174.900 0.127 0.000 1.171 337 G CA 0.653 45.819 45.100 0.110 0.000 0.775 337 G HN 0.337 nan 8.290 nan 0.000 0.543 338 Y N 1.310 121.657 120.300 0.078 0.000 2.128 338 Y HA -0.111 4.437 4.550 -0.002 0.000 0.284 338 Y C 2.616 178.576 175.900 0.100 0.000 1.154 338 Y CA 1.487 59.643 58.100 0.093 0.000 1.149 338 Y CB -0.163 38.377 38.460 0.133 0.000 0.976 338 Y HN 0.190 nan 8.280 nan 0.000 0.505 339 I N -1.261 119.512 120.570 0.339 0.000 2.226 339 I HA -0.328 3.841 4.170 -0.002 0.000 0.245 339 I C 2.738 178.992 176.117 0.229 0.000 1.100 339 I CA 1.650 63.174 61.300 0.373 0.000 1.374 339 I CB -0.617 37.550 38.000 0.279 0.000 1.057 339 I HN 0.188 nan 8.210 nan 0.000 0.413 340 S N 0.423 116.204 115.700 0.135 0.000 2.368 340 S HA -0.182 4.287 4.470 -0.002 0.000 0.224 340 S C 1.660 176.267 174.600 0.012 0.000 1.029 340 S CA 1.603 59.858 58.200 0.092 0.000 0.988 340 S CB -0.194 63.049 63.200 0.073 0.000 0.838 340 S HN 0.378 nan 8.310 nan 0.000 0.462 341 D N 1.296 121.657 120.400 -0.065 0.000 2.149 341 D HA 0.021 4.660 4.640 -0.002 0.000 0.201 341 D C 1.431 177.585 176.300 -0.242 0.000 0.972 341 D CA 0.839 54.758 54.000 -0.136 0.000 0.835 341 D CB -0.392 40.311 40.800 -0.162 0.000 0.966 341 D HN 0.451 nan 8.370 nan 0.000 0.476 342 N N -0.896 117.555 118.700 -0.414 0.000 2.280 342 N HA 0.057 4.796 4.740 -0.002 0.000 0.192 342 N C 0.500 175.497 175.510 -0.856 0.000 1.109 342 N CA 0.197 52.849 53.050 -0.663 0.000 0.855 342 N CB 0.625 38.510 38.487 -1.003 0.000 0.974 342 N HN 0.151 nan 8.380 nan 0.000 0.482 343 F N -0.120 119.768 119.950 -0.105 0.000 2.570 343 F HA 0.358 4.884 4.527 -0.002 0.000 0.290 343 F C 1.260 177.071 175.800 0.018 0.000 0.910 343 F CA 0.439 58.342 58.000 -0.162 0.000 1.119 343 F CB 0.386 39.207 39.000 -0.298 0.000 0.922 343 F HN -0.046 nan 8.300 nan 0.000 0.703 344 G N 0.514 109.484 108.800 0.283 0.000 2.440 344 G HA2 -0.093 3.865 3.960 -0.002 0.000 0.684 344 G HA3 -0.093 3.865 3.960 -0.002 0.000 0.684 344 G C 0.058 175.142 174.900 0.306 0.000 1.309 344 G CA -0.384 44.885 45.100 0.282 0.000 0.931 344 G HN 0.016 nan 8.290 nan 0.000 0.612 345 K N 0.297 120.805 120.400 0.181 0.000 2.059 345 K HA -0.160 4.159 4.320 -0.002 0.000 0.212 345 K C 2.459 179.109 176.600 0.083 0.000 1.050 345 K CA 2.577 58.930 56.287 0.110 0.000 0.927 345 K CB -0.257 32.273 32.500 0.049 0.000 0.714 345 K HN 0.547 nan 8.250 nan 0.000 0.447 346 K N -1.113 119.309 120.400 0.038 0.000 2.515 346 K HA -0.094 4.225 4.320 -0.002 0.000 0.196 346 K C 1.205 177.743 176.600 -0.104 0.000 1.038 346 K CA 1.194 57.375 56.287 -0.177 0.000 0.967 346 K CB -0.453 31.765 32.500 -0.469 0.000 0.780 346 K HN 0.295 nan 8.250 nan 0.000 0.483 347 Y N -0.205 120.235 120.300 0.232 0.000 2.458 347 Y HA 0.261 4.810 4.550 -0.001 0.000 0.254 347 Y C 0.245 176.229 175.900 0.138 0.000 1.120 347 Y CA -0.779 57.462 58.100 0.234 0.000 1.282 347 Y CB 0.503 39.066 38.460 0.171 0.000 1.109 347 Y HN -0.040 nan 8.280 nan 0.000 0.526 348 L N 3.030 124.385 121.223 0.219 0.000 2.259 348 L HA 0.488 4.826 4.340 -0.002 0.000 0.288 348 L C -2.668 174.248 176.870 0.076 0.000 1.051 348 L CA -2.391 52.532 54.840 0.138 0.000 0.824 348 L CB 0.354 42.487 42.059 0.123 0.000 1.206 348 L HN -0.200 nan 8.230 nan 0.000 0.429 349 P HA 0.009 nan 4.420 nan 0.000 0.269 349 P C 0.503 177.811 177.300 0.012 0.000 1.217 349 P CA -0.058 63.057 63.100 0.026 0.000 0.783 349 P CB 0.615 32.322 31.700 0.012 0.000 0.898 350 E N 0.493 120.692 120.200 -0.002 0.000 2.033 350 E HA -0.121 4.228 4.350 -0.002 0.000 0.199 350 E C -0.152 176.446 176.600 -0.004 0.000 1.011 350 E CA 1.325 57.722 56.400 -0.005 0.000 0.815 350 E CB 0.036 29.729 29.700 -0.013 0.000 0.755 350 E HN 0.416 nan 8.360 nan 0.000 0.451 351 S N 0.514 116.206 115.700 -0.012 0.000 2.607 351 S HA 0.456 4.925 4.470 -0.002 0.000 0.303 351 S C -2.518 172.069 174.600 -0.022 0.000 1.086 351 S CA -1.346 56.845 58.200 -0.015 0.000 0.995 351 S CB 1.791 64.978 63.200 -0.022 0.000 1.084 351 S HN 0.064 nan 8.310 nan 0.000 0.507 352 P HA 0.151 nan 4.420 nan 0.000 0.268 352 P C -0.774 176.487 177.300 -0.065 0.000 1.208 352 P CA -0.243 62.842 63.100 -0.025 0.000 0.777 352 P CB 0.320 32.016 31.700 -0.006 0.000 0.875 353 N N 2.481 121.129 118.700 -0.087 0.000 2.444 353 N HA 0.101 4.839 4.740 -0.002 0.000 0.271 353 N C -0.228 175.124 175.510 -0.264 0.000 1.069 353 N CA 0.036 52.953 53.050 -0.222 0.000 0.965 353 N CB 0.363 38.698 38.487 -0.253 0.000 1.092 353 N HN 0.331 nan 8.380 nan 0.000 0.476 354 Q N 2.651 122.253 119.800 -0.330 0.000 2.347 354 Q HA 0.287 4.626 4.340 -0.002 0.000 0.262 354 Q C -1.157 174.651 176.000 -0.321 0.000 0.980 354 Q CA -0.476 55.200 55.803 -0.212 0.000 0.867 354 Q CB 0.600 29.273 28.738 -0.109 0.000 1.242 354 Q HN 0.451 nan 8.270 nan 0.000 0.453 355 Y N 0.646 120.933 120.300 -0.022 0.000 2.361 355 Y HA 0.739 5.288 4.550 -0.001 0.000 0.332 355 Y C 0.424 176.318 175.900 -0.009 0.000 1.101 355 Y CA -0.493 57.591 58.100 -0.026 0.000 1.137 355 Y CB 1.899 40.337 38.460 -0.038 0.000 1.207 355 Y HN 0.636 nan 8.280 nan 0.000 0.463 366 E N -0.156 120.167 120.200 0.205 0.000 2.392 366 E HA 0.686 5.035 4.350 -0.002 0.000 0.269 366 E C -0.600 176.056 176.600 0.093 0.000 0.924 366 E CA -0.972 55.503 56.400 0.125 0.000 0.784 366 E CB 3.294 33.053 29.700 0.100 0.000 1.292 366 E HN 0.644 nan 8.360 nan 0.000 0.447 367 A N 1.517 124.375 122.820 0.065 0.000 2.346 367 A HA 0.313 4.632 4.320 -0.002 0.000 0.255 367 A C 0.061 177.660 177.584 0.026 0.000 1.113 367 A CA -0.082 51.980 52.037 0.042 0.000 0.798 367 A CB 0.082 19.098 19.000 0.026 0.000 1.073 367 A HN 0.527 nan 8.150 nan 0.000 0.502 368 I N 0.860 121.453 120.570 0.039 0.000 2.337 368 I HA 0.373 4.541 4.170 -0.002 0.000 0.291 368 I C 0.581 176.697 176.117 -0.003 0.000 1.046 368 I CA 0.097 61.420 61.300 0.038 0.000 1.324 368 I CB 0.037 38.079 38.000 0.071 0.000 1.409 368 I HN 0.809 nan 8.210 nan 0.000 0.494 369 R N 5.766 126.205 120.500 -0.102 0.000 2.781 369 R HA 0.706 5.045 4.340 -0.002 0.000 0.269 369 R C -3.201 172.935 176.300 -0.273 0.000 1.025 369 R CA -2.034 53.861 56.100 -0.342 0.000 0.914 369 R CB 0.793 30.624 30.300 -0.782 0.000 1.236 369 R HN 0.072 nan 8.270 nan 0.000 0.465 370 P HA 0.166 nan 4.420 nan 0.000 0.272 370 P C -0.204 177.081 177.300 -0.024 0.000 1.230 370 P CA -0.321 62.748 63.100 -0.052 0.000 0.788 370 P CB 1.035 32.770 31.700 0.058 0.000 0.949 371 S N -0.666 115.132 115.700 0.163 0.000 2.446 371 S HA -0.020 4.448 4.470 -0.002 0.000 0.225 371 S C 0.467 175.143 174.600 0.128 0.000 1.016 371 S CA 1.098 59.374 58.200 0.127 0.000 0.943 371 S CB -0.240 63.063 63.200 0.173 0.000 0.786 371 S HN 0.559 nan 8.310 nan 0.000 0.508 372 D N 0.473 120.993 120.400 0.200 0.000 2.479 372 D HA 0.242 4.881 4.640 -0.002 0.000 0.246 372 D C 0.643 177.115 176.300 0.287 0.000 1.336 372 D CA -0.263 53.862 54.000 0.209 0.000 0.967 372 D CB 1.680 42.596 40.800 0.193 0.000 1.275 372 D HN -0.111 nan 8.370 nan 0.000 0.577 373 V N 3.388 123.478 119.914 0.294 0.000 2.828 373 V HA -0.160 3.959 4.120 -0.002 0.000 0.260 373 V C 1.826 178.156 176.094 0.393 0.000 1.101 373 V CA 1.087 63.605 62.300 0.364 0.000 1.123 373 V CB -0.444 31.532 31.823 0.254 0.000 0.704 373 V HN 0.560 nan 8.190 nan 0.000 0.493 374 N N -0.090 118.810 118.700 0.333 0.000 2.461 374 N HA 0.044 4.783 4.740 -0.002 0.000 0.188 374 N C 0.324 175.959 175.510 0.208 0.000 1.134 374 N CA 0.282 53.526 53.050 0.323 0.000 0.878 374 N CB 0.776 39.426 38.487 0.272 0.000 0.972 374 N HN 0.342 nan 8.380 nan 0.000 0.456 375 V N 3.250 123.277 119.914 0.189 0.000 2.348 375 V HA 0.199 4.318 4.120 -0.002 0.000 0.270 375 V C 0.330 176.417 176.094 -0.011 0.000 1.037 375 V CA -0.290 62.049 62.300 0.064 0.000 0.872 375 V CB 1.035 32.892 31.823 0.057 0.000 1.002 375 V HN 0.066 nan 8.190 nan 0.000 0.464 376 M N 3.117 122.632 119.600 -0.142 0.000 2.291 376 M HA 0.392 4.871 4.480 -0.002 0.000 0.324 376 M C 1.524 177.666 176.300 -0.263 0.000 1.148 376 M CA -0.271 54.862 55.300 -0.277 0.000 1.104 376 M CB 0.717 33.150 32.600 -0.278 0.000 1.483 376 M HN 0.616 nan 8.290 nan 0.000 0.467 377 A N 1.473 124.188 122.820 -0.173 0.000 1.948 377 A HA -0.172 4.147 4.320 -0.002 0.000 0.220 377 A C 1.681 179.144 177.584 -0.201 0.000 1.177 377 A CA 1.853 53.809 52.037 -0.136 0.000 0.636 377 A CB -0.574 18.460 19.000 0.056 0.000 0.815 377 A HN 0.868 nan 8.150 nan 0.000 0.449 378 E N 0.174 120.276 120.200 -0.163 0.000 2.418 378 E HA 0.005 4.354 4.350 -0.002 0.000 0.197 378 E C 1.496 178.010 176.600 -0.144 0.000 1.026 378 E CA 0.932 57.256 56.400 -0.127 0.000 0.862 378 E CB -0.070 29.573 29.700 -0.095 0.000 0.799 378 E HN 0.500 nan 8.360 nan 0.000 0.518 379 S N 0.074 115.655 115.700 -0.198 0.000 2.577 379 S HA 0.197 4.666 4.470 -0.002 0.000 0.219 379 S C 0.385 174.834 174.600 -0.252 0.000 0.962 379 S CA -0.230 57.861 58.200 -0.182 0.000 0.921 379 S CB 0.126 63.234 63.200 -0.153 0.000 0.789 379 S HN 0.150 nan 8.310 nan 0.000 0.497 380 L N 1.952 122.967 121.223 -0.347 0.000 2.380 380 L HA 0.258 4.597 4.340 -0.002 0.000 0.273 380 L C 1.110 177.887 176.870 -0.155 0.000 1.138 380 L CA -0.212 54.369 54.840 -0.432 0.000 0.832 380 L CB 0.761 42.482 42.059 -0.564 0.000 1.124 380 L HN 0.097 nan 8.230 nan 0.000 0.454 381 K N 1.446 121.838 120.400 -0.014 0.000 2.079 381 K HA -0.069 4.250 4.320 -0.002 0.000 0.214 381 K C 0.763 177.392 176.600 0.048 0.000 1.024 381 K CA 0.684 56.995 56.287 0.039 0.000 0.948 381 K CB -0.079 32.471 32.500 0.083 0.000 0.830 381 K HN 0.555 nan 8.250 nan 0.000 0.452 382 D N 0.614 121.067 120.400 0.089 0.000 2.370 382 D HA -0.056 4.583 4.640 -0.002 0.000 0.256 382 D C -0.567 175.770 176.300 0.062 0.000 1.197 382 D CA 0.398 54.434 54.000 0.060 0.000 0.922 382 D CB 0.137 40.965 40.800 0.046 0.000 0.911 382 D HN -0.004 nan 8.370 nan 0.000 0.517 383 M N 1.262 120.893 119.600 0.052 0.000 2.383 383 M HA 0.224 4.702 4.480 -0.002 0.000 0.325 383 M C 0.150 176.456 176.300 0.011 0.000 1.092 383 M CA -0.857 54.466 55.300 0.038 0.000 0.961 383 M CB 1.743 34.365 32.600 0.036 0.000 1.672 383 M HN 0.031 nan 8.290 nan 0.000 0.438 384 E N 2.166 122.374 120.200 0.012 0.000 2.391 384 E HA 0.351 4.699 4.350 -0.002 0.000 0.255 384 E C 0.578 177.186 176.600 0.014 0.000 1.187 384 E CA -0.022 56.382 56.400 0.006 0.000 0.941 384 E CB 0.500 30.198 29.700 -0.003 0.000 1.010 384 E HN 0.682 nan 8.360 nan 0.000 0.458 385 A N 2.135 124.968 122.820 0.020 0.000 1.896 385 A HA -0.287 4.032 4.320 -0.002 0.000 0.220 385 A C 1.636 179.269 177.584 0.081 0.000 1.206 385 A CA 2.316 54.379 52.037 0.042 0.000 0.647 385 A CB -0.747 18.280 19.000 0.046 0.000 0.828 385 A HN 0.696 nan 8.150 nan 0.000 0.455 386 D N -0.381 120.066 120.400 0.077 0.000 2.219 386 D HA 0.023 4.661 4.640 -0.002 0.000 0.205 386 D C 2.071 178.432 176.300 0.103 0.000 0.970 386 D CA 1.311 55.389 54.000 0.130 0.000 0.851 386 D CB -0.366 40.382 40.800 -0.087 0.000 0.943 386 D HN 0.480 nan 8.370 nan 0.000 0.488 387 A N 0.392 123.238 122.820 0.043 0.000 2.066 387 A HA -0.137 4.182 4.320 -0.002 0.000 0.218 387 A C 2.070 179.731 177.584 0.127 0.000 1.157 387 A CA 0.918 52.997 52.037 0.071 0.000 0.670 387 A CB -0.256 18.774 19.000 0.049 0.000 0.804 387 A HN 0.169 nan 8.150 nan 0.000 0.453 388 Q N -0.613 119.249 119.800 0.103 0.000 2.163 388 Q HA -0.024 4.315 4.340 -0.002 0.000 0.198 388 Q C 1.945 178.049 176.000 0.175 0.000 0.954 388 Q CA 1.115 56.974 55.803 0.094 0.000 0.851 388 Q CB -0.064 28.688 28.738 0.024 0.000 0.928 388 Q HN 0.591 nan 8.270 nan 0.000 0.459 389 K N 0.417 120.929 120.400 0.186 0.000 2.057 389 K HA -0.165 4.154 4.320 -0.002 0.000 0.207 389 K C 1.992 178.730 176.600 0.230 0.000 1.049 389 K CA 0.878 57.284 56.287 0.198 0.000 0.931 389 K CB -0.084 32.556 32.500 0.232 0.000 0.714 389 K HN 0.065 nan 8.250 nan 0.000 0.440 390 L N 0.147 121.548 121.223 0.296 0.000 2.056 390 L HA -0.185 4.154 4.340 -0.002 0.000 0.207 390 L C 2.148 179.156 176.870 0.230 0.000 1.078 390 L CA 1.535 56.534 54.840 0.265 0.000 0.749 390 L CB -0.498 41.719 42.059 0.262 0.000 0.901 390 L HN 0.171 nan 8.230 nan 0.000 0.433 391 Y N -0.021 120.361 120.300 0.138 0.000 2.181 391 Y HA -0.324 4.225 4.550 -0.002 0.000 0.288 391 Y C 2.769 178.783 175.900 0.190 0.000 1.146 391 Y CA 2.235 60.419 58.100 0.140 0.000 1.164 391 Y CB -0.248 38.249 38.460 0.062 0.000 0.982 391 Y HN 0.413 nan 8.280 nan 0.000 0.515 392 Q N -0.163 119.801 119.800 0.273 0.000 2.096 392 Q HA -0.256 4.083 4.340 -0.002 0.000 0.204 392 Q C 2.241 178.388 176.000 0.246 0.000 0.982 392 Q CA 2.060 57.997 55.803 0.224 0.000 0.850 392 Q CB -0.414 28.427 28.738 0.171 0.000 0.901 392 Q HN 0.586 nan 8.270 nan 0.000 0.422 393 L N 0.513 121.861 121.223 0.209 0.000 2.046 393 L HA -0.151 4.188 4.340 -0.002 0.000 0.208 393 L C 2.081 179.154 176.870 0.339 0.000 1.077 393 L CA 1.612 56.598 54.840 0.243 0.000 0.747 393 L CB -0.299 41.863 42.059 0.171 0.000 0.896 393 L HN 0.340 nan 8.230 nan 0.000 0.432 394 I N -2.073 118.650 120.570 0.255 0.000 2.252 394 I HA -0.296 3.873 4.170 -0.002 0.000 0.245 394 I C 2.243 178.438 176.117 0.131 0.000 1.102 394 I CA 1.548 63.005 61.300 0.262 0.000 1.385 394 I CB -0.458 37.599 38.000 0.094 0.000 1.064 394 I HN 0.495 nan 8.210 nan 0.000 0.414 395 W N 2.104 123.307 121.300 -0.161 0.000 2.354 395 W HA -0.204 4.455 4.660 -0.001 0.000 0.315 395 W C 2.725 179.255 176.519 0.019 0.000 1.206 395 W CA 1.444 58.708 57.345 -0.135 0.000 1.290 395 W CB -0.196 29.119 29.460 -0.242 0.000 1.152 395 W HN -0.129 nan 8.180 nan 0.000 0.489 396 R N -0.155 120.503 120.500 0.264 0.000 2.083 396 R HA -0.249 4.090 4.340 -0.002 0.000 0.237 396 R C 2.293 178.541 176.300 -0.085 0.000 1.137 396 R CA 2.197 58.360 56.100 0.104 0.000 0.951 396 R CB -0.785 29.672 30.300 0.262 0.000 0.851 396 R HN 0.156 nan 8.270 nan 0.000 0.434 397 Q N -0.399 119.362 119.800 -0.066 0.000 2.084 397 Q HA -0.179 4.160 4.340 -0.002 0.000 0.202 397 Q C 1.695 177.531 176.000 -0.273 0.000 0.978 397 Q CA 1.757 57.398 55.803 -0.270 0.000 0.844 397 Q CB -0.361 27.992 28.738 -0.641 0.000 0.898 397 Q HN 0.335 nan 8.270 nan 0.000 0.426 398 F N -0.520 119.216 119.950 -0.356 0.000 2.075 398 F HA -0.154 4.372 4.527 -0.002 0.000 0.297 398 F C 1.848 177.440 175.800 -0.346 0.000 1.113 398 F CA 1.456 59.255 58.000 -0.335 0.000 1.218 398 F CB -0.695 38.124 39.000 -0.302 0.000 0.984 398 F HN -0.037 nan 8.300 nan 0.000 0.472 399 V N 0.850 120.354 119.914 -0.684 0.000 2.295 399 V HA -0.303 3.816 4.120 -0.002 0.000 0.246 399 V C 2.813 178.645 176.094 -0.437 0.000 1.049 399 V CA 1.904 63.758 62.300 -0.742 0.000 1.024 399 V CB -1.750 29.537 31.823 -0.894 0.000 0.648 399 V HN 0.504 nan 8.190 nan 0.000 0.447 400 A N 0.324 122.961 122.820 -0.305 0.000 1.902 400 A HA -0.283 4.036 4.320 -0.002 0.000 0.217 400 A C 2.400 179.881 177.584 -0.172 0.000 1.181 400 A CA 2.075 54.039 52.037 -0.121 0.000 0.623 400 A CB -1.164 17.851 19.000 0.025 0.000 0.818 400 A HN 0.839 nan 8.150 nan 0.000 0.443 401 C N -1.941 117.195 119.300 -0.272 0.000 2.430 401 C HA 0.022 4.481 4.460 -0.002 0.000 0.288 401 C C 1.725 176.677 174.990 -0.063 0.000 1.448 401 C CA 0.919 59.811 59.018 -0.210 0.000 1.784 401 C CB -1.038 26.502 27.740 -0.333 0.000 1.776 401 C HN 0.534 nan 8.230 nan 0.000 0.547 402 Q N 0.171 119.875 119.800 -0.160 0.000 2.198 402 Q HA 0.430 4.769 4.340 -0.002 0.000 0.209 402 Q C 0.255 176.231 176.000 -0.041 0.000 0.848 402 Q CA 0.283 56.022 55.803 -0.107 0.000 0.974 402 Q CB 0.295 28.907 28.738 -0.211 0.000 1.115 402 Q HN 0.759 nan 8.270 nan 0.000 0.494 403 M N 0.407 120.004 119.600 -0.006 0.000 2.573 403 M HA 0.246 4.725 4.480 -0.002 0.000 0.309 403 M C 0.623 177.001 176.300 0.130 0.000 1.202 403 M CA -0.547 54.806 55.300 0.088 0.000 0.975 403 M CB 1.432 34.097 32.600 0.107 0.000 1.600 403 M HN -0.063 nan 8.290 nan 0.000 0.479 404 T N -0.533 114.128 114.554 0.177 0.000 2.795 404 T HA 0.330 4.679 4.350 -0.002 0.000 0.314 404 T C -2.466 172.391 174.700 0.262 0.000 1.069 404 T CA -1.210 61.001 62.100 0.185 0.000 1.071 404 T CB -0.096 68.899 68.868 0.212 0.000 0.988 404 T HN 0.386 nan 8.240 nan 0.000 0.543 405 P HA 0.431 nan 4.420 nan 0.000 0.278 405 P C -0.817 176.648 177.300 0.276 0.000 1.258 405 P CA -0.680 62.634 63.100 0.356 0.000 0.811 405 P CB 0.702 32.539 31.700 0.228 0.000 1.063 406 A N 2.374 125.333 122.820 0.231 0.000 2.340 406 A HA 0.354 4.673 4.320 -0.002 0.000 0.268 406 A C 0.172 177.769 177.584 0.021 0.000 1.100 406 A CA -0.275 51.714 52.037 -0.080 0.000 0.803 406 A CB 0.000 18.865 19.000 -0.226 0.000 1.043 406 A HN 0.428 nan 8.150 nan 0.000 0.488 407 K N 1.089 121.417 120.400 -0.119 0.000 2.221 407 K HA 0.570 4.889 4.320 -0.002 0.000 0.258 407 K C -1.750 174.697 176.600 -0.256 0.000 0.944 407 K CA -0.181 56.091 56.287 -0.025 0.000 0.823 407 K CB 1.660 34.207 32.500 0.078 0.000 1.113 407 K HN 0.679 nan 8.250 nan 0.000 0.431 408 Y N -0.054 120.274 120.300 0.046 0.000 2.576 408 Y HA 0.253 4.802 4.550 -0.002 0.000 0.346 408 Y C -0.373 175.543 175.900 0.027 0.000 1.018 408 Y CA -1.042 57.075 58.100 0.028 0.000 1.050 408 Y CB 1.823 40.295 38.460 0.020 0.000 1.280 408 Y HN 0.449 nan 8.280 nan 0.000 0.474 409 D N 1.144 121.657 120.400 0.189 0.000 2.464 409 D HA 0.290 4.928 4.640 -0.002 0.000 0.243 409 D C -0.954 175.406 176.300 0.100 0.000 1.104 409 D CA -0.145 53.921 54.000 0.110 0.000 0.883 409 D CB 1.376 42.218 40.800 0.069 0.000 1.050 409 D HN 0.376 nan 8.370 nan 0.000 0.524 410 S N 0.837 116.587 115.700 0.083 0.000 2.565 410 S HA 0.516 4.985 4.470 -0.002 0.000 0.274 410 S C 0.279 174.902 174.600 0.039 0.000 1.309 410 S CA -0.237 57.995 58.200 0.053 0.000 1.043 410 S CB 1.251 64.471 63.200 0.034 0.000 0.939 410 S HN 0.258 nan 8.310 nan 0.000 0.504 411 T N 2.447 117.020 114.554 0.032 0.000 2.848 411 T HA 0.519 4.868 4.350 -0.002 0.000 0.285 411 T C -0.740 173.974 174.700 0.025 0.000 0.995 411 T CA -0.584 61.533 62.100 0.028 0.000 0.970 411 T CB 1.612 70.496 68.868 0.028 0.000 0.976 411 T HN 0.461 nan 8.240 nan 0.000 0.441 412 T N 3.900 118.468 114.554 0.024 0.000 2.892 412 T HA 0.458 4.806 4.350 -0.002 0.000 0.311 412 T C -0.353 174.362 174.700 0.026 0.000 1.033 412 T CA -0.531 61.584 62.100 0.025 0.000 0.991 412 T CB 0.298 69.180 68.868 0.024 0.000 0.981 412 T HN 0.350 nan 8.240 nan 0.000 0.457 413 L N 3.154 124.394 121.223 0.029 0.000 2.275 413 L HA 0.510 4.849 4.340 -0.002 0.000 0.288 413 L C 0.344 177.236 176.870 0.037 0.000 1.046 413 L CA -0.571 54.287 54.840 0.031 0.000 0.805 413 L CB 1.281 43.359 42.059 0.032 0.000 1.193 413 L HN 0.522 nan 8.230 nan 0.000 0.426 414 T N 2.856 117.429 114.554 0.032 0.000 2.779 414 T HA 0.479 4.828 4.350 -0.002 0.000 0.280 414 T C -0.241 174.481 174.700 0.037 0.000 0.987 414 T CA -0.376 61.744 62.100 0.033 0.000 0.966 414 T CB 1.831 70.706 68.868 0.013 0.000 0.933 414 T HN 0.156 nan 8.240 nan 0.000 0.442 415 V N 2.802 122.748 119.914 0.054 0.000 2.495 415 V HA 0.752 4.871 4.120 -0.002 0.000 0.298 415 V C 0.690 176.810 176.094 0.043 0.000 1.031 415 V CA -0.704 61.636 62.300 0.067 0.000 0.871 415 V CB 1.924 33.819 31.823 0.120 0.000 0.988 415 V HN 1.014 nan 8.190 nan 0.000 0.432 416 G N 2.759 111.569 108.800 0.015 0.000 2.389 416 G HA2 0.715 4.674 3.960 -0.002 0.000 0.317 416 G HA3 0.715 4.674 3.960 -0.002 0.000 0.317 416 G C -0.565 174.271 174.900 -0.107 0.000 1.137 416 G CA -0.196 44.887 45.100 -0.029 0.000 0.870 416 G HN 1.282 nan 8.290 nan 0.000 0.496 417 A N 1.076 123.797 122.820 -0.164 0.000 2.626 417 A HA 0.731 5.050 4.320 -0.002 0.000 0.293 417 A C 0.665 178.165 177.584 -0.141 0.000 1.111 417 A CA 0.586 52.407 52.037 -0.360 0.000 0.874 417 A CB 0.245 18.668 19.000 -0.961 0.000 1.451 417 A HN 2.617 nan 8.150 nan 0.000 0.396 418 G N 1.945 110.688 108.800 -0.094 0.000 2.583 418 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.292 418 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.292 418 G C 0.284 175.154 174.900 -0.050 0.000 1.203 418 G CA 0.688 45.771 45.100 -0.028 0.000 0.987 418 G HN 0.732 nan 8.290 nan 0.000 0.554 419 D N 0.868 121.207 120.400 -0.101 0.000 2.319 419 D HA 0.294 4.933 4.640 -0.002 0.000 0.230 419 D C 0.443 176.496 176.300 -0.410 0.000 1.094 419 D CA 0.451 54.300 54.000 -0.250 0.000 0.856 419 D CB -0.070 40.539 40.800 -0.319 0.000 0.915 419 D HN 0.166 nan 8.370 nan 0.000 0.517 420 F N 0.417 120.295 119.950 -0.119 0.000 2.432 420 F HA 0.399 4.925 4.527 -0.002 0.000 0.329 420 F C 0.925 176.661 175.800 -0.107 0.000 1.076 420 F CA -0.898 57.023 58.000 -0.132 0.000 1.018 420 F CB 1.649 40.522 39.000 -0.212 0.000 1.201 420 F HN -0.470 nan 8.300 nan 0.000 0.489 421 R N 2.917 123.503 120.500 0.143 0.000 2.476 421 R HA 0.655 4.993 4.340 -0.002 0.000 0.305 421 R C -1.872 174.513 176.300 0.143 0.000 0.965 421 R CA -0.653 55.502 56.100 0.091 0.000 0.867 421 R CB 1.084 31.399 30.300 0.025 0.000 1.176 421 R HN 0.615 nan 8.270 nan 0.000 0.447 422 L N 2.474 123.761 121.223 0.107 0.000 2.313 422 L HA 0.619 4.958 4.340 -0.002 0.000 0.268 422 L C -0.216 176.717 176.870 0.106 0.000 1.010 422 L CA -0.575 54.334 54.840 0.114 0.000 0.814 422 L CB 1.575 43.704 42.059 0.116 0.000 1.304 422 L HN 0.449 nan 8.230 nan 0.000 0.441 423 K N 0.454 120.916 120.400 0.102 0.000 2.477 423 K HA 0.918 5.237 4.320 -0.002 0.000 0.255 423 K C -1.890 174.751 176.600 0.067 0.000 0.952 423 K CA -0.763 55.575 56.287 0.084 0.000 0.826 423 K CB 2.373 34.930 32.500 0.095 0.000 1.331 423 K HN 0.701 nan 8.250 nan 0.000 0.437 424 A N 3.149 126.001 122.820 0.053 0.000 2.398 424 A HA 0.667 4.985 4.320 -0.002 0.000 0.301 424 A C -1.284 176.321 177.584 0.034 0.000 1.041 424 A CA -0.863 51.200 52.037 0.042 0.000 0.711 424 A CB 1.416 20.438 19.000 0.037 0.000 1.240 424 A HN 0.563 nan 8.150 nan 0.000 0.420 425 R N 0.572 121.089 120.500 0.028 0.000 2.637 425 R HA 0.801 5.140 4.340 -0.002 0.000 0.291 425 R C -0.195 176.115 176.300 0.017 0.000 0.963 425 R CA -0.297 55.816 56.100 0.021 0.000 0.901 425 R CB 2.050 32.359 30.300 0.016 0.000 1.160 425 R HN 1.161 nan 8.270 nan 0.000 0.457 426 G N 1.156 109.966 108.800 0.017 0.000 2.746 426 G HA2 0.537 4.496 3.960 -0.002 0.000 0.297 426 G HA3 0.537 4.496 3.960 -0.002 0.000 0.297 426 G C -1.461 173.453 174.900 0.024 0.000 1.426 426 G CA -0.558 44.553 45.100 0.019 0.000 0.989 426 G HN 0.377 nan 8.290 nan 0.000 0.520 427 R N 1.491 122.009 120.500 0.031 0.000 2.621 427 R HA 0.650 4.989 4.340 -0.002 0.000 0.284 427 R C -1.377 174.987 176.300 0.107 0.000 0.998 427 R CA -0.801 55.334 56.100 0.059 0.000 0.895 427 R CB 1.570 31.872 30.300 0.004 0.000 1.195 427 R HN 0.352 nan 8.270 nan 0.000 0.450 428 I N 4.989 125.649 120.570 0.149 0.000 2.466 428 I HA 0.240 4.409 4.170 -0.002 0.000 0.289 428 I C -0.449 175.761 176.117 0.154 0.000 1.026 428 I CA -1.021 60.357 61.300 0.130 0.000 1.078 428 I CB 1.535 39.577 38.000 0.070 0.000 1.249 428 I HN 0.595 nan 8.210 nan 0.000 0.429 429 L N 7.705 128.979 121.223 0.085 0.000 2.410 429 L HA 0.253 4.592 4.340 -0.002 0.000 0.273 429 L C 1.425 178.214 176.870 -0.135 0.000 1.152 429 L CA 0.622 55.364 54.840 -0.163 0.000 0.855 429 L CB 0.195 42.145 42.059 -0.182 0.000 1.129 429 L HN 0.781 nan 8.230 nan 0.000 0.463 430 R N 4.085 124.476 120.500 -0.182 0.000 2.257 430 R HA 0.189 4.528 4.340 -0.002 0.000 0.195 430 R C -0.650 175.662 176.300 0.020 0.000 0.921 430 R CA -0.085 55.982 56.100 -0.055 0.000 1.069 430 R CB 0.299 30.588 30.300 -0.018 0.000 1.115 430 R HN 0.443 nan 8.270 nan 0.000 0.571 431 F N 3.012 122.808 119.950 -0.257 0.000 2.787 431 F HA 0.247 4.774 4.527 -0.002 0.000 0.340 431 F C -0.674 174.953 175.800 -0.288 0.000 1.232 431 F CA -1.892 55.968 58.000 -0.232 0.000 1.051 431 F CB 1.775 40.645 39.000 -0.216 0.000 1.330 431 F HN 0.108 nan 8.300 nan 0.000 0.522 432 D N 3.143 123.090 120.400 -0.754 0.000 2.178 432 D HA 0.123 4.762 4.640 -0.002 0.000 0.201 432 D C 1.654 177.426 176.300 -0.879 0.000 0.980 432 D CA 1.440 55.018 54.000 -0.704 0.000 0.842 432 D CB -0.501 40.046 40.800 -0.421 0.000 0.948 432 D HN 0.957 nan 8.370 nan 0.000 0.472 433 G N 1.106 109.013 108.800 -1.489 0.000 2.634 433 G HA2 -0.409 3.550 3.960 -0.002 0.000 0.309 433 G HA3 -0.409 3.550 3.960 -0.002 0.000 0.309 433 G C 1.083 175.846 174.900 -0.227 0.000 1.265 433 G CA 1.294 45.880 45.100 -0.857 0.000 0.998 433 G HN 0.522 nan 8.290 nan 0.000 0.551 434 W N 1.074 122.284 121.300 -0.150 0.000 2.364 434 W HA -0.108 4.550 4.660 -0.002 0.000 0.281 434 W C 2.204 178.622 176.519 -0.170 0.000 1.219 434 W CA 3.201 60.460 57.345 -0.143 0.000 1.220 434 W CB -1.896 27.503 29.460 -0.102 0.000 1.127 434 W HN 0.980 nan 8.180 nan 0.000 0.556 435 T N -1.087 112.810 114.554 -1.094 0.000 3.077 435 T HA -0.151 4.198 4.350 -0.002 0.000 0.269 435 T C 1.676 176.103 174.700 -0.455 0.000 1.146 435 T CA 1.155 62.676 62.100 -0.964 0.000 1.091 435 T CB -0.309 67.986 68.868 -0.955 0.000 0.892 435 T HN -0.100 nan 8.240 nan 0.000 0.533 436 K N 1.494 121.657 120.400 -0.395 0.000 2.097 436 K HA -0.030 4.289 4.320 -0.002 0.000 0.206 436 K C 2.134 178.594 176.600 -0.234 0.000 1.049 436 K CA 1.339 57.426 56.287 -0.333 0.000 0.933 436 K CB -0.705 31.461 32.500 -0.556 0.000 0.717 436 K HN 0.598 nan 8.250 nan 0.000 0.442 437 V N -0.771 119.003 119.914 -0.232 0.000 3.573 437 V HA 0.082 4.201 4.120 -0.002 0.000 0.270 437 V C 1.028 177.176 176.094 0.090 0.000 1.221 437 V CA 0.076 62.379 62.300 0.006 0.000 1.163 437 V CB -0.480 31.349 31.823 0.009 0.000 0.847 437 V HN -0.037 nan 8.190 nan 0.000 0.468 438 M N 0.580 120.181 119.600 0.001 0.000 2.528 438 M HA 0.564 5.042 4.480 -0.002 0.000 0.318 438 M C -2.470 173.838 176.300 0.014 0.000 1.195 438 M CA -2.679 52.639 55.300 0.030 0.000 1.000 438 M CB 0.225 32.817 32.600 -0.013 0.000 1.615 438 M HN -0.050 nan 8.290 nan 0.000 0.469 439 P HA 0.099 nan 4.420 nan 0.000 0.266 439 P C -0.719 176.577 177.300 -0.006 0.000 1.193 439 P CA -0.013 63.101 63.100 0.023 0.000 0.770 439 P CB 0.264 31.980 31.700 0.027 0.000 0.836 440 A N 2.616 125.434 122.820 -0.003 0.000 2.507 440 A HA 0.185 4.504 4.320 -0.002 0.000 0.235 440 A C 0.218 177.792 177.584 -0.017 0.000 1.070 440 A CA -0.022 52.005 52.037 -0.016 0.000 0.768 440 A CB -0.443 18.554 19.000 -0.005 0.000 1.011 440 A HN 0.440 nan 8.150 nan 0.000 0.502 450 L N 2.421 123.655 121.223 0.019 0.000 2.426 450 L HA 0.543 4.882 4.340 -0.002 0.000 0.271 450 L C -1.315 175.564 176.870 0.015 0.000 1.169 450 L CA -1.240 53.610 54.840 0.017 0.000 0.836 450 L CB 0.021 42.092 42.059 0.020 0.000 1.112 450 L HN 0.172 nan 8.230 nan 0.000 0.465 451 P HA 0.060 nan 4.420 nan 0.000 0.281 451 P C -0.989 176.317 177.300 0.011 0.000 1.274 451 P CA -0.399 62.707 63.100 0.010 0.000 0.794 451 P CB 0.408 32.112 31.700 0.006 0.000 1.201 452 A N 0.076 122.902 122.820 0.010 0.000 2.249 452 A HA 0.591 4.910 4.320 -0.002 0.000 0.314 452 A C -0.615 176.976 177.584 0.011 0.000 1.290 452 A CA -0.322 51.721 52.037 0.010 0.000 0.893 452 A CB -0.144 18.862 19.000 0.009 0.000 1.165 452 A HN 0.338 nan 8.150 nan 0.000 0.530 453 V N 0.635 120.557 119.914 0.013 0.000 2.969 453 V HA 0.554 4.673 4.120 -0.002 0.000 0.304 453 V C -0.822 175.280 176.094 0.014 0.000 1.192 453 V CA -1.173 61.135 62.300 0.014 0.000 0.962 453 V CB 1.300 33.133 31.823 0.016 0.000 1.045 453 V HN 0.843 nan 8.190 nan 0.000 0.428 454 N N 1.580 120.288 118.700 0.013 0.000 2.472 454 N HA 0.446 5.185 4.740 -0.002 0.000 0.289 454 N C -0.739 174.779 175.510 0.014 0.000 1.156 454 N CA -1.063 51.994 53.050 0.012 0.000 0.940 454 N CB 1.687 40.180 38.487 0.010 0.000 1.200 454 N HN 0.877 nan 8.380 nan 0.000 0.511 455 K N 0.520 120.928 120.400 0.012 0.000 2.484 455 K HA 0.032 4.351 4.320 -0.002 0.000 0.280 455 K C 0.740 177.347 176.600 0.012 0.000 1.013 455 K CA 0.913 57.207 56.287 0.012 0.000 1.029 455 K CB -0.072 32.433 32.500 0.008 0.000 0.902 455 K HN 0.795 nan 8.250 nan 0.000 0.481 456 G N 3.027 111.835 108.800 0.014 0.000 2.194 456 G HA2 -0.192 3.766 3.960 -0.002 0.000 0.236 456 G HA3 -0.192 3.766 3.960 -0.002 0.000 0.236 456 G C -0.354 174.557 174.900 0.018 0.000 0.987 456 G CA 0.110 45.219 45.100 0.014 0.000 0.635 456 G HN 0.733 nan 8.290 nan 0.000 0.520 457 D N 1.158 121.571 120.400 0.021 0.000 2.372 457 D HA 0.555 5.193 4.640 -0.002 0.000 0.243 457 D C 0.734 177.054 176.300 0.033 0.000 1.121 457 D CA 0.895 54.909 54.000 0.023 0.000 0.898 457 D CB 1.373 42.186 40.800 0.020 0.000 1.202 457 D HN 0.671 nan 8.370 nan 0.000 0.428 458 A N 2.364 125.204 122.820 0.033 0.000 2.309 458 A HA 0.569 4.888 4.320 -0.002 0.000 0.298 458 A C -0.227 177.383 177.584 0.042 0.000 1.165 458 A CA -0.534 51.531 52.037 0.046 0.000 0.821 458 A CB 0.375 19.398 19.000 0.039 0.000 1.102 458 A HN 0.513 nan 8.150 nan 0.000 0.500 459 L N 1.336 122.597 121.223 0.063 0.000 2.330 459 L HA 0.552 4.891 4.340 -0.002 0.000 0.271 459 L C 0.077 176.942 176.870 -0.008 0.000 1.013 459 L CA -0.572 54.280 54.840 0.021 0.000 0.816 459 L CB 2.237 44.309 42.059 0.022 0.000 1.287 459 L HN 0.627 nan 8.230 nan 0.000 0.435 460 T N 2.609 117.125 114.554 -0.063 0.000 2.771 460 T HA 0.400 4.749 4.350 -0.002 0.000 0.281 460 T C -0.420 174.168 174.700 -0.188 0.000 0.982 460 T CA -0.410 61.639 62.100 -0.084 0.000 0.978 460 T CB 1.435 70.273 68.868 -0.049 0.000 0.930 460 T HN 0.217 nan 8.240 nan 0.000 0.447 461 L N 5.006 126.077 121.223 -0.253 0.000 2.367 461 L HA 0.305 4.644 4.340 -0.002 0.000 0.275 461 L C 0.654 177.418 176.870 -0.176 0.000 1.129 461 L CA 0.587 55.220 54.840 -0.346 0.000 0.839 461 L CB 0.663 42.501 42.059 -0.369 0.000 1.133 461 L HN 0.565 nan 8.230 nan 0.000 0.453 462 V N 2.215 122.033 119.914 -0.160 0.000 3.090 462 V HA 0.385 4.503 4.120 -0.002 0.000 0.237 462 V C 0.019 176.068 176.094 -0.075 0.000 1.209 462 V CA 0.300 62.544 62.300 -0.094 0.000 1.209 462 V CB 0.271 32.047 31.823 -0.078 0.000 0.971 462 V HN 0.818 nan 8.190 nan 0.000 0.477 463 E N -0.637 119.512 120.200 -0.085 0.000 2.380 463 E HA 0.548 4.897 4.350 -0.002 0.000 0.281 463 E C -1.900 174.668 176.600 -0.053 0.000 0.999 463 E CA -0.388 55.980 56.400 -0.054 0.000 0.800 463 E CB 1.635 31.314 29.700 -0.035 0.000 1.228 463 E HN 0.143 nan 8.360 nan 0.000 0.436 464 L N 2.708 123.914 121.223 -0.028 0.000 2.333 464 L HA 0.616 4.955 4.340 -0.002 0.000 0.280 464 L C -0.765 176.112 176.870 0.013 0.000 1.004 464 L CA -0.616 54.217 54.840 -0.013 0.000 0.820 464 L CB 2.221 44.272 42.059 -0.014 0.000 1.247 464 L HN 0.563 nan 8.230 nan 0.000 0.416 465 T N 4.046 118.618 114.554 0.030 0.000 2.864 465 T HA 0.399 4.748 4.350 -0.002 0.000 0.310 465 T C -2.554 172.204 174.700 0.096 0.000 1.040 465 T CA -1.138 60.993 62.100 0.052 0.000 0.977 465 T CB 1.473 70.363 68.868 0.036 0.000 0.976 465 T HN 0.318 nan 8.240 nan 0.000 0.459 466 P HA 0.694 nan 4.420 nan 0.000 0.286 466 P C -1.496 175.933 177.300 0.215 0.000 1.261 466 P CA -0.702 62.540 63.100 0.236 0.000 0.821 466 P CB 1.367 33.224 31.700 0.262 0.000 1.013 467 A N 1.965 124.912 122.820 0.212 0.000 2.427 467 A HA 0.418 4.737 4.320 -0.002 0.000 0.298 467 A C -0.755 176.549 177.584 -0.468 0.000 1.036 467 A CA -0.647 51.326 52.037 -0.107 0.000 0.701 467 A CB 1.480 20.411 19.000 -0.116 0.000 1.250 467 A HN 0.562 nan 8.150 nan 0.000 0.412 468 Q N 1.268 120.471 119.800 -0.995 0.000 2.241 468 Q HA 0.578 4.917 4.340 -0.002 0.000 0.254 468 Q C -0.950 174.364 176.000 -1.143 0.000 0.917 468 Q CA -0.277 54.609 55.803 -1.529 0.000 0.919 468 Q CB 0.748 28.470 28.738 -1.693 0.000 1.237 468 Q HN 0.905 nan 8.270 nan 0.000 0.434 469 H N 1.463 119.939 119.070 -0.991 0.000 2.949 469 H HA 0.652 5.207 4.556 -0.002 0.000 0.310 469 H C -1.331 173.695 175.328 -0.503 0.000 1.405 469 H CA -0.496 55.025 56.048 -0.878 0.000 1.253 469 H CB 1.308 30.377 29.762 -1.155 0.000 1.932 469 H HN 0.557 nan 8.280 nan 0.000 0.602 470 F N -2.071 117.901 119.950 0.036 0.000 2.635 470 F HA 0.412 4.938 4.527 -0.002 0.000 0.314 470 F C -0.367 175.651 175.800 0.364 0.000 1.119 470 F CA -1.363 56.773 58.000 0.226 0.000 1.000 470 F CB 0.192 39.243 39.000 0.086 0.000 1.278 470 F HN 0.561 nan 8.300 nan 0.000 0.446 471 T N 0.677 115.589 114.554 0.596 0.000 2.937 471 T HA 0.304 4.653 4.350 -0.002 0.000 0.316 471 T C -0.251 174.759 174.700 0.516 0.000 1.079 471 T CA -0.644 61.719 62.100 0.439 0.000 1.131 471 T CB 0.559 69.661 68.868 0.390 0.000 1.000 471 T HN 0.618 nan 8.240 nan 0.000 0.549 472 K N 2.970 123.516 120.400 0.244 0.000 2.118 472 K HA 0.518 4.837 4.320 -0.002 0.000 0.254 472 K C -2.278 173.997 176.600 -0.541 0.000 0.961 472 K CA -2.560 53.758 56.287 0.051 0.000 0.876 472 K CB 0.948 33.445 32.500 -0.005 0.000 1.077 472 K HN 0.515 nan 8.250 nan 0.000 0.440 473 P HA 0.298 nan 4.420 nan 0.000 0.276 473 P C -2.485 174.429 177.300 -0.644 0.000 1.261 473 P CA -1.465 60.811 63.100 -1.373 0.000 0.800 473 P CB -0.572 30.723 31.700 -0.675 0.000 1.066 474 P HA 0.115 nan 4.420 nan 0.000 0.266 474 P C -0.273 176.863 177.300 -0.274 0.000 1.195 474 P CA 0.241 63.150 63.100 -0.319 0.000 0.768 474 P CB 0.023 31.568 31.700 -0.258 0.000 0.838 475 A N 3.940 126.611 122.820 -0.247 0.000 2.445 475 A HA 0.184 4.503 4.320 -0.002 0.000 0.242 475 A C 0.487 177.907 177.584 -0.273 0.000 1.075 475 A CA -0.181 51.727 52.037 -0.214 0.000 0.777 475 A CB 0.042 18.941 19.000 -0.169 0.000 1.013 475 A HN 0.489 nan 8.150 nan 0.000 0.493 476 R N 0.073 120.448 120.500 -0.208 0.000 2.582 476 R HA 0.307 4.646 4.340 -0.002 0.000 0.271 476 R C -0.946 175.283 176.300 -0.118 0.000 1.078 476 R CA -0.141 55.842 56.100 -0.195 0.000 1.127 476 R CB 0.336 30.530 30.300 -0.178 0.000 1.038 476 R HN 0.612 nan 8.270 nan 0.000 0.500 477 F N 0.360 120.327 119.950 0.029 0.000 2.450 477 F HA 0.065 4.591 4.527 -0.002 0.000 0.339 477 F C 1.246 177.167 175.800 0.202 0.000 1.146 477 F CA 0.281 58.342 58.000 0.102 0.000 1.267 477 F CB 0.963 40.026 39.000 0.105 0.000 1.178 477 F HN 0.466 nan 8.300 nan 0.000 0.585 478 S N 0.945 116.892 115.700 0.412 0.000 2.704 478 S HA 0.381 4.850 4.470 -0.002 0.000 0.305 478 S C 0.721 175.515 174.600 0.323 0.000 1.107 478 S CA -0.726 57.617 58.200 0.239 0.000 0.993 478 S CB 1.470 64.745 63.200 0.124 0.000 1.110 478 S HN 0.672 nan 8.310 nan 0.000 0.534 479 E N 0.744 121.046 120.200 0.171 0.000 2.038 479 E HA -0.169 4.179 4.350 -0.002 0.000 0.195 479 E C 2.319 179.012 176.600 0.155 0.000 1.000 479 E CA 1.482 58.036 56.400 0.257 0.000 0.803 479 E CB -0.516 29.238 29.700 0.091 0.000 0.750 479 E HN 0.776 nan 8.360 nan 0.000 0.448 480 A N 0.990 123.859 122.820 0.082 0.000 1.902 480 A HA -0.186 4.133 4.320 -0.002 0.000 0.217 480 A C 2.364 179.960 177.584 0.020 0.000 1.181 480 A CA 1.745 53.794 52.037 0.020 0.000 0.623 480 A CB -0.490 18.514 19.000 0.006 0.000 0.818 480 A HN 0.125 nan 8.150 nan 0.000 0.443 481 S N -0.552 115.208 115.700 0.100 0.000 2.382 481 S HA -0.136 4.333 4.470 -0.002 0.000 0.228 481 S C 1.837 176.523 174.600 0.143 0.000 1.027 481 S CA 1.394 59.691 58.200 0.160 0.000 0.991 481 S CB -0.403 62.959 63.200 0.269 0.000 0.823 481 S HN 0.483 nan 8.310 nan 0.000 0.469 482 L N 1.835 123.078 121.223 0.034 0.000 2.046 482 L HA -0.011 4.328 4.340 -0.002 0.000 0.208 482 L C 2.173 178.866 176.870 -0.294 0.000 1.077 482 L CA 1.519 56.108 54.840 -0.418 0.000 0.747 482 L CB -0.737 41.066 42.059 -0.428 0.000 0.896 482 L HN 0.118 nan 8.230 nan 0.000 0.432 483 V N -0.001 119.802 119.914 -0.184 0.000 2.343 483 V HA -0.325 3.794 4.120 -0.002 0.000 0.247 483 V C 2.667 178.568 176.094 -0.323 0.000 1.051 483 V CA 2.102 64.227 62.300 -0.291 0.000 1.036 483 V CB -0.711 30.900 31.823 -0.354 0.000 0.654 483 V HN 0.548 nan 8.190 nan 0.000 0.451 484 K N 0.122 120.403 120.400 -0.198 0.000 2.063 484 K HA -0.295 4.024 4.320 -0.002 0.000 0.208 484 K C 2.176 178.719 176.600 -0.096 0.000 1.048 484 K CA 2.179 58.386 56.287 -0.133 0.000 0.928 484 K CB -0.122 32.352 32.500 -0.043 0.000 0.713 484 K HN 0.445 nan 8.250 nan 0.000 0.442 485 E N 0.941 121.098 120.200 -0.071 0.000 2.077 485 E HA -0.143 4.206 4.350 -0.002 0.000 0.193 485 E C 1.954 178.478 176.600 -0.126 0.000 0.989 485 E CA 1.238 57.603 56.400 -0.058 0.000 0.800 485 E CB -0.230 29.448 29.700 -0.037 0.000 0.746 485 E HN 0.377 nan 8.360 nan 0.000 0.452 486 L N 0.335 121.461 121.223 -0.162 0.000 2.046 486 L HA -0.158 4.181 4.340 -0.002 0.000 0.208 486 L C 2.712 179.572 176.870 -0.016 0.000 1.077 486 L CA 1.879 56.664 54.840 -0.091 0.000 0.747 486 L CB -0.493 41.545 42.059 -0.035 0.000 0.896 486 L HN 0.289 nan 8.230 nan 0.000 0.432 487 E N 0.690 120.860 120.200 -0.051 0.000 2.072 487 E HA -0.283 4.065 4.350 -0.002 0.000 0.191 487 E C 2.243 178.843 176.600 -0.000 0.000 0.985 487 E CA 1.215 57.623 56.400 0.014 0.000 0.801 487 E CB 0.049 29.710 29.700 -0.064 0.000 0.750 487 E HN 0.266 nan 8.360 nan 0.000 0.452 488 K N 0.409 120.789 120.400 -0.034 0.000 2.113 488 K HA -0.186 4.133 4.320 -0.002 0.000 0.208 488 K C 1.875 178.458 176.600 -0.029 0.000 1.047 488 K CA 1.589 57.859 56.287 -0.028 0.000 0.928 488 K CB 0.009 32.489 32.500 -0.034 0.000 0.716 488 K HN 0.052 nan 8.250 nan 0.000 0.446 489 R N -0.950 119.523 120.500 -0.046 0.000 2.317 489 R HA 0.076 4.415 4.340 -0.002 0.000 0.208 489 R C 0.638 176.936 176.300 -0.002 0.000 0.914 489 R CA 0.498 56.569 56.100 -0.049 0.000 1.060 489 R CB 0.484 30.707 30.300 -0.128 0.000 1.015 489 R HN 0.447 nan 8.270 nan 0.000 0.498 490 G N 1.624 110.435 108.800 0.020 0.000 2.246 490 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.273 490 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.273 490 G C 0.586 175.517 174.900 0.052 0.000 1.055 490 G CA -0.020 45.105 45.100 0.042 0.000 0.851 490 G HN 0.196 nan 8.290 nan 0.000 0.500 491 I N 0.149 120.758 120.570 0.065 0.000 2.512 491 I HA 0.160 4.329 4.170 -0.002 0.000 0.247 491 I C 2.371 178.524 176.117 0.060 0.000 1.094 491 I CA 1.667 63.008 61.300 0.068 0.000 1.427 491 I CB -1.566 36.472 38.000 0.063 0.000 1.149 491 I HN 0.279 nan 8.210 nan 0.000 0.438 492 G N 0.778 109.664 108.800 0.142 0.000 2.624 492 G HA2 0.412 4.371 3.960 -0.002 0.000 0.217 492 G HA3 0.412 4.371 3.960 -0.002 0.000 0.217 492 G C -0.178 174.551 174.900 -0.284 0.000 1.506 492 G CA -0.223 44.856 45.100 -0.036 0.000 1.072 492 G HN 0.224 nan 8.290 nan 0.000 0.568 493 R N -1.496 118.508 120.500 -0.827 0.000 2.644 493 R HA 0.217 4.556 4.340 -0.002 0.000 0.257 493 R C -2.202 173.477 176.300 -1.035 0.000 1.082 493 R CA -1.258 54.467 56.100 -0.625 0.000 0.927 493 R CB 2.513 32.615 30.300 -0.331 0.000 1.258 493 R HN 0.162 nan 8.270 nan 0.000 0.459 494 P HA -0.206 nan 4.420 nan 0.000 0.218 494 P C 0.569 177.697 177.300 -0.286 0.000 1.147 494 P CA 1.520 64.456 63.100 -0.274 0.000 0.827 494 P CB 0.305 31.932 31.700 -0.121 0.000 0.778 495 S N -2.414 113.102 115.700 -0.307 0.000 2.548 495 S HA -0.003 4.466 4.470 -0.002 0.000 0.215 495 S C 1.549 176.039 174.600 -0.184 0.000 0.976 495 S CA 1.251 59.331 58.200 -0.201 0.000 0.908 495 S CB -0.509 62.607 63.200 -0.140 0.000 0.781 495 S HN 0.369 nan 8.310 nan 0.000 0.519 496 T N -2.193 112.185 114.554 -0.292 0.000 2.975 496 T HA 0.190 4.539 4.350 -0.002 0.000 0.257 496 T C 1.275 175.914 174.700 -0.102 0.000 1.003 496 T CA -0.165 61.825 62.100 -0.184 0.000 0.932 496 T CB -0.368 68.393 68.868 -0.179 0.000 1.087 496 T HN 0.176 nan 8.240 nan 0.000 0.512 497 Y N 2.994 123.274 120.300 -0.034 0.000 2.040 497 Y HA -0.014 4.535 4.550 -0.002 0.000 0.275 497 Y C 3.108 179.000 175.900 -0.012 0.000 1.171 497 Y CA 0.952 59.034 58.100 -0.029 0.000 1.123 497 Y CB -1.448 36.989 38.460 -0.037 0.000 0.963 497 Y HN 0.377 nan 8.280 nan 0.000 0.493 498 A N 0.131 123.045 122.820 0.157 0.000 1.892 498 A HA -0.259 4.060 4.320 -0.002 0.000 0.218 498 A C 2.508 180.137 177.584 0.074 0.000 1.188 498 A CA 2.875 54.968 52.037 0.093 0.000 0.631 498 A CB -1.323 17.709 19.000 0.054 0.000 0.822 498 A HN 0.557 nan 8.150 nan 0.000 0.447 499 S N 0.319 116.050 115.700 0.051 0.000 2.356 499 S HA -0.169 4.300 4.470 -0.002 0.000 0.223 499 S C 1.884 176.518 174.600 0.057 0.000 1.032 499 S CA 1.481 59.707 58.200 0.044 0.000 1.005 499 S CB -0.921 62.293 63.200 0.023 0.000 0.867 499 S HN 0.491 nan 8.310 nan 0.000 0.449 500 I N 1.577 122.182 120.570 0.059 0.000 2.118 500 I HA -0.199 3.970 4.170 -0.002 0.000 0.241 500 I C 2.442 178.607 176.117 0.080 0.000 1.070 500 I CA 1.314 62.651 61.300 0.062 0.000 1.327 500 I CB -0.569 37.473 38.000 0.069 0.000 1.034 500 I HN 0.261 nan 8.210 nan 0.000 0.405 501 I N 0.463 121.095 120.570 0.105 0.000 2.118 501 I HA -0.333 3.835 4.170 -0.002 0.000 0.241 501 I C 2.861 179.079 176.117 0.169 0.000 1.070 501 I CA 1.959 63.352 61.300 0.155 0.000 1.327 501 I CB -1.409 36.689 38.000 0.164 0.000 1.034 501 I HN 0.295 nan 8.210 nan 0.000 0.405 502 S N -0.520 115.250 115.700 0.117 0.000 2.368 502 S HA -0.194 4.275 4.470 -0.002 0.000 0.224 502 S C 2.114 176.771 174.600 0.096 0.000 1.029 502 S CA 2.138 60.397 58.200 0.098 0.000 0.988 502 S CB -0.451 62.789 63.200 0.066 0.000 0.838 502 S HN 0.471 nan 8.310 nan 0.000 0.462 503 T N 1.724 116.329 114.554 0.086 0.000 3.098 503 T HA 0.071 4.420 4.350 -0.002 0.000 0.266 503 T C 1.301 176.062 174.700 0.102 0.000 1.145 503 T CA 1.161 63.310 62.100 0.082 0.000 1.092 503 T CB -0.681 68.228 68.868 0.069 0.000 0.908 503 T HN 0.668 nan 8.240 nan 0.000 0.526 504 I N -1.903 118.742 120.570 0.125 0.000 3.928 504 I HA 0.404 4.573 4.170 -0.002 0.000 0.335 504 I C 0.408 176.634 176.117 0.182 0.000 1.325 504 I CA -0.594 60.800 61.300 0.157 0.000 1.107 504 I CB 0.040 38.111 38.000 0.119 0.000 1.014 504 I HN 0.025 nan 8.210 nan 0.000 0.400 505 Q N 1.458 121.349 119.800 0.151 0.000 2.241 505 Q HA 0.253 4.592 4.340 -0.002 0.000 0.262 505 Q C -0.309 175.726 176.000 0.059 0.000 1.014 505 Q CA -0.759 55.123 55.803 0.132 0.000 0.885 505 Q CB 1.277 30.094 28.738 0.132 0.000 1.311 505 Q HN 0.251 nan 8.270 nan 0.000 0.461 506 D N 0.260 120.681 120.400 0.034 0.000 2.983 506 D HA -0.213 4.425 4.640 -0.002 0.000 0.225 506 D C 0.275 176.542 176.300 -0.055 0.000 1.174 506 D CA 1.009 55.006 54.000 -0.006 0.000 0.831 506 D CB -0.411 40.390 40.800 0.002 0.000 1.104 506 D HN 0.549 nan 8.370 nan 0.000 0.421 507 R N -0.431 120.005 120.500 -0.106 0.000 2.437 507 R HA 0.303 4.642 4.340 -0.002 0.000 0.257 507 R C 1.596 177.585 176.300 -0.519 0.000 0.927 507 R CA 0.559 56.487 56.100 -0.286 0.000 1.078 507 R CB 0.812 30.941 30.300 -0.286 0.000 1.161 507 R HN 0.197 nan 8.270 nan 0.000 0.529 508 G N 0.643 109.286 108.800 -0.261 0.000 2.143 508 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.249 508 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.249 508 G C 0.211 175.079 174.900 -0.053 0.000 0.981 508 G CA 0.370 45.367 45.100 -0.172 0.000 0.665 508 G HN 0.303 nan 8.290 nan 0.000 0.528 509 Y N -0.640 119.710 120.300 0.083 0.000 2.464 509 Y HA 0.489 5.038 4.550 -0.002 0.000 0.288 509 Y C 1.499 177.465 175.900 0.110 0.000 1.133 509 Y CA 0.179 58.329 58.100 0.084 0.000 1.223 509 Y CB 0.070 38.570 38.460 0.067 0.000 1.187 509 Y HN 0.778 nan 8.280 nan 0.000 0.539 510 V N -1.336 118.758 119.914 0.300 0.000 2.971 510 V HA 0.755 4.874 4.120 -0.002 0.000 0.309 510 V C -0.984 175.303 176.094 0.321 0.000 1.130 510 V CA -1.282 61.205 62.300 0.312 0.000 0.964 510 V CB 2.748 34.750 31.823 0.300 0.000 1.029 510 V HN 0.083 nan 8.190 nan 0.000 0.427 511 R N 1.912 122.613 120.500 0.336 0.000 2.725 511 R HA 0.837 5.176 4.340 -0.002 0.000 0.277 511 R C -1.657 174.747 176.300 0.173 0.000 0.987 511 R CA -0.635 55.593 56.100 0.213 0.000 0.901 511 R CB 2.570 32.944 30.300 0.122 0.000 1.207 511 R HN 0.791 nan 8.270 nan 0.000 0.463 512 V N 2.935 122.842 119.914 -0.011 0.000 2.406 512 V HA 0.318 4.437 4.120 -0.002 0.000 0.272 512 V C -0.496 175.589 176.094 -0.016 0.000 1.043 512 V CA -0.182 62.038 62.300 -0.134 0.000 0.915 512 V CB 1.325 32.982 31.823 -0.278 0.000 0.988 512 V HN 0.765 nan 8.190 nan 0.000 0.466 513 E N 4.037 124.285 120.200 0.079 0.000 2.283 513 E HA 0.375 4.724 4.350 -0.002 0.000 0.258 513 E C -0.181 176.478 176.600 0.100 0.000 0.893 513 E CA -0.566 55.849 56.400 0.025 0.000 0.798 513 E CB 0.988 30.568 29.700 -0.200 0.000 1.242 513 E HN 0.693 nan 8.360 nan 0.000 0.414 514 N N 3.087 121.808 118.700 0.037 0.000 2.780 514 N HA -0.237 4.502 4.740 -0.002 0.000 0.248 514 N C -0.585 174.952 175.510 0.044 0.000 1.102 514 N CA 1.151 54.228 53.050 0.046 0.000 0.697 514 N CB -0.714 37.819 38.487 0.076 0.000 1.028 514 N HN 0.765 nan 8.380 nan 0.000 0.554 515 R N -3.262 117.243 120.500 0.008 0.000 3.989 515 R HA -0.242 4.097 4.340 -0.002 0.000 0.377 515 R C -0.522 175.757 176.300 -0.035 0.000 1.158 515 R CA 1.387 57.474 56.100 -0.022 0.000 1.035 515 R CB -1.092 29.209 30.300 0.002 0.000 1.557 515 R HN 0.347 nan 8.270 nan 0.000 0.551 516 R N 0.082 120.587 120.500 0.009 0.000 2.807 516 R HA 0.444 4.783 4.340 -0.002 0.000 0.276 516 R C -0.279 176.047 176.300 0.043 0.000 0.979 516 R CA -0.827 55.290 56.100 0.029 0.000 0.928 516 R CB 0.673 31.010 30.300 0.062 0.000 1.191 516 R HN -0.124 nan 8.270 nan 0.000 0.471 517 F N 1.158 121.164 119.950 0.092 0.000 2.412 517 F HA 0.306 4.832 4.527 -0.002 0.000 0.348 517 F C -0.078 175.715 175.800 -0.012 0.000 1.102 517 F CA 0.113 58.185 58.000 0.120 0.000 1.196 517 F CB 0.735 39.812 39.000 0.128 0.000 1.144 517 F HN 0.261 nan 8.300 nan 0.000 0.541 518 Y N 1.518 122.011 120.300 0.321 0.000 2.406 518 Y HA 0.577 5.126 4.550 -0.002 0.000 0.340 518 Y C -0.088 175.937 175.900 0.209 0.000 0.975 518 Y CA -1.338 56.886 58.100 0.207 0.000 1.056 518 Y CB 1.736 40.275 38.460 0.132 0.000 1.210 518 Y HN 0.609 nan 8.280 nan 0.000 0.448 519 A N 3.279 126.267 122.820 0.281 0.000 2.328 519 A HA 0.497 4.816 4.320 -0.002 0.000 0.284 519 A C -0.252 177.457 177.584 0.210 0.000 1.160 519 A CA -0.585 51.582 52.037 0.217 0.000 0.818 519 A CB 0.202 19.291 19.000 0.148 0.000 1.087 519 A HN 0.815 nan 8.150 nan 0.000 0.504 520 E N 1.271 121.590 120.200 0.198 0.000 2.283 520 E HA 0.216 4.565 4.350 -0.002 0.000 0.267 520 E C 0.214 176.902 176.600 0.147 0.000 1.045 520 E CA -0.731 55.768 56.400 0.166 0.000 0.884 520 E CB 1.000 30.796 29.700 0.161 0.000 1.106 520 E HN 0.608 nan 8.360 nan 0.000 0.408 521 K N 0.817 121.289 120.400 0.120 0.000 2.044 521 K HA -0.224 4.094 4.320 -0.002 0.000 0.210 521 K C 1.754 178.423 176.600 0.116 0.000 1.049 521 K CA 1.459 57.808 56.287 0.103 0.000 0.927 521 K CB -0.272 32.278 32.500 0.083 0.000 0.713 521 K HN 0.388 nan 8.250 nan 0.000 0.443 522 M N 1.049 120.735 119.600 0.144 0.000 2.202 522 M HA -0.013 4.466 4.480 -0.002 0.000 0.262 522 M C 1.883 178.321 176.300 0.230 0.000 1.063 522 M CA 1.829 57.242 55.300 0.189 0.000 1.097 522 M CB -0.944 31.786 32.600 0.218 0.000 1.382 522 M HN 0.256 nan 8.290 nan 0.000 0.413 523 G N -0.826 108.117 108.800 0.239 0.000 2.443 523 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.219 523 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.219 523 G C 1.402 176.318 174.900 0.026 0.000 1.131 523 G CA 0.782 45.974 45.100 0.153 0.000 0.775 523 G HN 0.619 nan 8.290 nan 0.000 0.547 524 E N -0.108 120.128 120.200 0.060 0.000 2.140 524 E HA 0.089 4.438 4.350 -0.002 0.000 0.191 524 E C 2.440 179.053 176.600 0.022 0.000 0.973 524 E CA -0.033 56.389 56.400 0.036 0.000 0.829 524 E CB 0.042 29.774 29.700 0.055 0.000 0.781 524 E HN 0.425 nan 8.360 nan 0.000 0.466 525 I N 1.208 121.803 120.570 0.041 0.000 2.127 525 I HA -0.270 3.899 4.170 -0.002 0.000 0.241 525 I C 2.399 178.524 176.117 0.013 0.000 1.075 525 I CA 1.073 62.397 61.300 0.040 0.000 1.334 525 I CB -0.257 37.783 38.000 0.068 0.000 1.040 525 I HN -0.037 nan 8.210 nan 0.000 0.405 526 V N 0.213 120.117 119.914 -0.018 0.000 2.427 526 V HA -0.251 3.868 4.120 -0.002 0.000 0.248 526 V C 2.441 178.466 176.094 -0.115 0.000 1.051 526 V CA 2.275 64.521 62.300 -0.089 0.000 1.048 526 V CB -0.929 30.744 31.823 -0.250 0.000 0.666 526 V HN 0.475 nan 8.190 nan 0.000 0.456 527 T N -0.294 114.191 114.554 -0.114 0.000 2.821 527 T HA -0.163 4.186 4.350 -0.002 0.000 0.267 527 T C 1.633 176.313 174.700 -0.034 0.000 1.046 527 T CA 1.605 63.654 62.100 -0.085 0.000 1.139 527 T CB -0.317 68.512 68.868 -0.065 0.000 0.871 527 T HN 0.496 nan 8.240 nan 0.000 0.454 528 D N 0.779 121.172 120.400 -0.012 0.000 2.117 528 D HA -0.012 4.627 4.640 -0.002 0.000 0.198 528 D C 2.420 178.729 176.300 0.016 0.000 0.982 528 D CA 0.818 54.821 54.000 0.005 0.000 0.828 528 D CB -0.190 40.618 40.800 0.014 0.000 0.967 528 D HN 0.102 nan 8.370 nan 0.000 0.464 529 R N 0.565 121.077 120.500 0.020 0.000 2.080 529 R HA -0.015 4.324 4.340 -0.002 0.000 0.236 529 R C 2.512 178.867 176.300 0.091 0.000 1.137 529 R CA 0.650 56.778 56.100 0.047 0.000 0.943 529 R CB -0.939 29.388 30.300 0.045 0.000 0.846 529 R HN 0.220 nan 8.270 nan 0.000 0.431 530 L N 0.021 121.283 121.223 0.065 0.000 2.083 530 L HA -0.162 4.176 4.340 -0.002 0.000 0.209 530 L C 2.195 179.147 176.870 0.137 0.000 1.083 530 L CA 1.399 56.311 54.840 0.121 0.000 0.752 530 L CB -0.412 41.628 42.059 -0.031 0.000 0.899 530 L HN 0.298 nan 8.230 nan 0.000 0.433 531 E N -0.046 120.185 120.200 0.052 0.000 2.150 531 E HA -0.203 4.146 4.350 -0.002 0.000 0.193 531 E C 2.013 178.631 176.600 0.030 0.000 0.985 531 E CA 1.028 57.445 56.400 0.029 0.000 0.814 531 E CB 0.160 29.858 29.700 -0.003 0.000 0.752 531 E HN 0.547 nan 8.360 nan 0.000 0.466 532 E N -0.022 120.197 120.200 0.032 0.000 2.122 532 E HA -0.004 4.345 4.350 -0.002 0.000 0.190 532 E C 1.415 178.000 176.600 -0.024 0.000 0.977 532 E CA 0.456 56.859 56.400 0.005 0.000 0.820 532 E CB 0.178 29.881 29.700 0.004 0.000 0.770 532 E HN 0.121 nan 8.360 nan 0.000 0.462 533 N N -0.512 118.188 118.700 -0.000 0.000 2.205 533 N HA 0.098 4.837 4.740 -0.002 0.000 0.201 533 N C -0.556 174.702 175.510 -0.421 0.000 1.128 533 N CA 0.272 53.225 53.050 -0.162 0.000 0.867 533 N CB 0.756 39.165 38.487 -0.130 0.000 0.996 533 N HN 0.030 nan 8.380 nan 0.000 0.503 534 F N 0.185 120.097 119.950 -0.063 0.000 2.541 534 F HA 0.359 4.885 4.527 -0.002 0.000 0.368 534 F C 1.380 177.153 175.800 -0.044 0.000 1.530 534 F CA -0.620 57.345 58.000 -0.058 0.000 1.102 534 F CB 0.371 39.356 39.000 -0.024 0.000 1.382 534 F HN -0.235 nan 8.300 nan 0.000 0.541 535 R N 0.845 121.368 120.500 0.038 0.000 2.094 535 R HA -0.205 4.134 4.340 -0.002 0.000 0.239 535 R C 2.183 178.521 176.300 0.063 0.000 1.137 535 R CA 2.283 58.404 56.100 0.035 0.000 0.943 535 R CB -0.045 30.258 30.300 0.005 0.000 0.850 535 R HN 0.521 nan 8.270 nan 0.000 0.433 536 E N 0.454 120.656 120.200 0.003 0.000 2.077 536 E HA -0.220 4.129 4.350 -0.002 0.000 0.193 536 E C 2.081 178.698 176.600 0.028 0.000 0.989 536 E CA 1.183 57.534 56.400 -0.082 0.000 0.800 536 E CB -0.107 29.361 29.700 -0.387 0.000 0.746 536 E HN 0.409 nan 8.360 nan 0.000 0.452 537 L N 0.196 121.475 121.223 0.094 0.000 2.141 537 L HA -0.118 4.220 4.340 -0.002 0.000 0.209 537 L C 2.155 179.087 176.870 0.104 0.000 1.094 537 L CA 0.792 55.718 54.840 0.144 0.000 0.763 537 L CB 0.029 42.231 42.059 0.239 0.000 0.908 537 L HN 0.196 nan 8.230 nan 0.000 0.437 538 M N -0.740 118.903 119.600 0.071 0.000 2.514 538 M HA 0.028 4.507 4.480 -0.002 0.000 0.258 538 M C 0.586 176.812 176.300 -0.123 0.000 1.119 538 M CA 0.164 55.450 55.300 -0.024 0.000 1.111 538 M CB -1.370 31.205 32.600 -0.042 0.000 1.390 538 M HN 0.256 nan 8.290 nan 0.000 0.475 539 N N 0.319 119.019 118.700 -0.000 0.000 2.447 539 N HA -0.080 4.659 4.740 -0.002 0.000 0.263 539 N C 0.447 175.968 175.510 0.018 0.000 1.226 539 N CA 0.162 53.207 53.050 -0.007 0.000 0.906 539 N CB 0.569 39.226 38.487 0.284 0.000 1.060 539 N HN -0.041 nan 8.380 nan 0.000 0.468 540 Y N 1.757 122.100 120.300 0.072 0.000 2.145 540 Y HA -0.174 4.375 4.550 -0.002 0.000 0.286 540 Y C 1.793 177.708 175.900 0.025 0.000 1.145 540 Y CA 1.055 59.180 58.100 0.042 0.000 1.148 540 Y CB -0.287 38.184 38.460 0.018 0.000 0.981 540 Y HN 0.629 nan 8.280 nan 0.000 0.507 541 D N -0.663 119.806 120.400 0.114 0.000 2.117 541 D HA -0.160 4.479 4.640 -0.002 0.000 0.197 541 D C 2.058 178.351 176.300 -0.012 0.000 0.987 541 D CA 1.236 55.224 54.000 -0.021 0.000 0.829 541 D CB -0.529 40.161 40.800 -0.185 0.000 0.961 541 D HN 0.233 nan 8.370 nan 0.000 0.460 542 F N 1.319 121.315 119.950 0.076 0.000 2.216 542 F HA -0.118 4.408 4.527 -0.002 0.000 0.300 542 F C 2.636 178.482 175.800 0.077 0.000 1.085 542 F CA 0.894 58.938 58.000 0.073 0.000 1.326 542 F CB -0.859 38.180 39.000 0.065 0.000 1.027 542 F HN -0.089 nan 8.300 nan 0.000 0.497 543 T N -0.462 114.250 114.554 0.264 0.000 2.812 543 T HA -0.100 4.249 4.350 -0.002 0.000 0.264 543 T C 2.325 177.104 174.700 0.131 0.000 1.042 543 T CA 1.227 63.434 62.100 0.179 0.000 1.140 543 T CB -0.602 68.367 68.868 0.167 0.000 0.870 543 T HN 0.251 nan 8.240 nan 0.000 0.445 544 A N 1.409 124.301 122.820 0.121 0.000 1.933 544 A HA -0.143 4.176 4.320 -0.002 0.000 0.218 544 A C 2.264 179.891 177.584 0.071 0.000 1.175 544 A CA 1.891 53.975 52.037 0.078 0.000 0.628 544 A CB -0.716 18.321 19.000 0.062 0.000 0.814 544 A HN 0.440 nan 8.150 nan 0.000 0.444 545 Q N -0.919 118.939 119.800 0.096 0.000 2.124 545 Q HA -0.186 4.153 4.340 -0.002 0.000 0.202 545 Q C 1.848 177.909 176.000 0.102 0.000 0.977 545 Q CA 2.205 58.070 55.803 0.103 0.000 0.850 545 Q CB -0.463 28.368 28.738 0.155 0.000 0.901 545 Q HN 0.510 nan 8.270 nan 0.000 0.429 546 M N 0.191 119.857 119.600 0.111 0.000 2.213 546 M HA -0.102 4.377 4.480 -0.002 0.000 0.263 546 M C 1.350 177.662 176.300 0.020 0.000 1.062 546 M CA 1.631 56.973 55.300 0.070 0.000 1.105 546 M CB -0.181 32.452 32.600 0.055 0.000 1.385 546 M HN 0.189 nan 8.290 nan 0.000 0.417 547 E N 0.085 120.296 120.200 0.018 0.000 2.047 547 E HA -0.153 4.196 4.350 -0.002 0.000 0.191 547 E C 1.855 178.452 176.600 -0.005 0.000 0.987 547 E CA 1.466 57.861 56.400 -0.009 0.000 0.799 547 E CB -0.737 28.960 29.700 -0.005 0.000 0.752 547 E HN 0.719 nan 8.360 nan 0.000 0.449 548 N N 0.660 119.369 118.700 0.015 0.000 2.104 548 N HA -0.136 4.603 4.740 -0.002 0.000 0.190 548 N C 2.029 177.544 175.510 0.010 0.000 1.024 548 N CA 1.006 54.064 53.050 0.014 0.000 0.853 548 N CB -0.138 38.364 38.487 0.025 0.000 1.008 548 N HN -0.034 nan 8.380 nan 0.000 0.424 549 S N 1.067 116.780 115.700 0.021 0.000 2.365 549 S HA -0.072 4.397 4.470 -0.002 0.000 0.225 549 S C 1.929 176.524 174.600 -0.009 0.000 1.039 549 S CA 0.992 59.203 58.200 0.019 0.000 1.033 549 S CB -0.221 63.005 63.200 0.044 0.000 0.887 549 S HN 0.214 nan 8.310 nan 0.000 0.447 550 L N 0.875 122.081 121.223 -0.028 0.000 2.141 550 L HA -0.087 4.251 4.340 -0.002 0.000 0.209 550 L C 2.155 178.994 176.870 -0.051 0.000 1.094 550 L CA 1.020 55.826 54.840 -0.056 0.000 0.763 550 L CB -0.544 41.467 42.059 -0.079 0.000 0.908 550 L HN 0.253 nan 8.230 nan 0.000 0.437 551 D N -0.084 120.295 120.400 -0.035 0.000 2.144 551 D HA -0.177 4.462 4.640 -0.002 0.000 0.200 551 D C 2.253 178.540 176.300 -0.022 0.000 0.978 551 D CA 1.061 55.044 54.000 -0.028 0.000 0.833 551 D CB -0.069 40.722 40.800 -0.014 0.000 0.961 551 D HN 0.433 nan 8.370 nan 0.000 0.470 552 Q N 0.225 120.015 119.800 -0.017 0.000 2.170 552 Q HA -0.076 4.262 4.340 -0.002 0.000 0.203 552 Q C 2.353 178.341 176.000 -0.021 0.000 0.976 552 Q CA 0.667 56.461 55.803 -0.014 0.000 0.858 552 Q CB 0.121 28.852 28.738 -0.012 0.000 0.907 552 Q HN 0.144 nan 8.270 nan 0.000 0.433 553 V N 0.848 120.745 119.914 -0.028 0.000 2.358 553 V HA -0.233 3.886 4.120 -0.002 0.000 0.246 553 V C 2.208 178.278 176.094 -0.040 0.000 1.047 553 V CA 1.743 64.025 62.300 -0.031 0.000 1.035 553 V CB -0.790 31.012 31.823 -0.036 0.000 0.658 553 V HN 0.391 nan 8.190 nan 0.000 0.452 554 A N -0.119 122.668 122.820 -0.054 0.000 2.015 554 A HA -0.143 4.176 4.320 -0.002 0.000 0.219 554 A C 1.799 179.370 177.584 -0.023 0.000 1.163 554 A CA 1.539 53.539 52.037 -0.062 0.000 0.646 554 A CB -0.397 18.563 19.000 -0.067 0.000 0.806 554 A HN 0.577 nan 8.150 nan 0.000 0.448 555 N N -1.026 117.676 118.700 0.003 0.000 2.251 555 N HA 0.026 4.765 4.740 -0.002 0.000 0.217 555 N C -0.166 175.407 175.510 0.105 0.000 1.124 555 N CA 0.127 53.195 53.050 0.030 0.000 0.843 555 N CB -0.212 38.284 38.487 0.015 0.000 1.024 555 N HN 0.626 nan 8.380 nan 0.000 0.501 556 H N 0.218 119.264 119.070 -0.040 0.000 2.862 556 H HA -0.150 4.405 4.556 -0.002 0.000 0.290 556 H C -0.403 174.915 175.328 -0.016 0.000 1.211 556 H CA 0.806 56.837 56.048 -0.029 0.000 1.140 556 H CB -0.853 28.891 29.762 -0.029 0.000 1.341 556 H HN 0.428 nan 8.280 nan 0.000 0.392 557 E N -0.523 119.653 120.200 -0.041 0.000 2.501 557 E HA 0.537 4.886 4.350 -0.002 0.000 0.201 557 E C 0.250 176.803 176.600 -0.077 0.000 1.016 557 E CA 0.481 56.847 56.400 -0.056 0.000 0.920 557 E CB 1.094 30.784 29.700 -0.017 0.000 1.023 557 E HN 0.480 nan 8.360 nan 0.000 0.474 558 A N 0.936 123.695 122.820 -0.101 0.000 2.599 558 A HA 0.316 4.635 4.320 -0.002 0.000 0.294 558 A C -1.542 176.004 177.584 -0.064 0.000 1.055 558 A CA -0.796 51.197 52.037 -0.074 0.000 0.683 558 A CB 1.384 20.362 19.000 -0.036 0.000 1.278 558 A HN -0.007 nan 8.150 nan 0.000 0.412 559 E N 2.175 122.355 120.200 -0.033 0.000 2.197 559 E HA 0.207 4.556 4.350 -0.002 0.000 0.281 559 E C 0.780 177.434 176.600 0.090 0.000 0.995 559 E CA -0.698 55.725 56.400 0.039 0.000 0.808 559 E CB 0.573 30.280 29.700 0.011 0.000 1.093 559 E HN 0.838 nan 8.360 nan 0.000 0.394 560 W N 6.797 128.022 121.300 -0.125 0.000 2.338 560 W HA -0.169 4.490 4.660 -0.002 0.000 0.304 560 W C 0.806 177.207 176.519 -0.197 0.000 1.212 560 W CA 0.857 58.097 57.345 -0.175 0.000 1.264 560 W CB -0.598 28.729 29.460 -0.221 0.000 1.142 560 W HN 0.462 nan 8.180 nan 0.000 0.512 561 K N 0.886 120.852 120.400 -0.723 0.000 2.057 561 K HA -0.043 4.276 4.320 -0.002 0.000 0.206 561 K C 2.657 179.089 176.600 -0.281 0.000 1.050 561 K CA 1.781 57.648 56.287 -0.701 0.000 0.935 561 K CB -0.547 31.621 32.500 -0.553 0.000 0.715 561 K HN 0.133 nan 8.250 nan 0.000 0.439 562 A N 1.113 123.850 122.820 -0.139 0.000 1.908 562 A HA -0.139 4.180 4.320 -0.002 0.000 0.218 562 A C 2.363 179.948 177.584 0.002 0.000 1.181 562 A CA 1.494 53.514 52.037 -0.028 0.000 0.627 562 A CB -0.719 18.269 19.000 -0.020 0.000 0.818 562 A HN 0.079 nan 8.150 nan 0.000 0.445 563 V N -0.034 119.859 119.914 -0.035 0.000 2.407 563 V HA -0.231 3.888 4.120 -0.002 0.000 0.248 563 V C 2.522 178.613 176.094 -0.005 0.000 1.055 563 V CA 1.853 64.159 62.300 0.011 0.000 1.049 563 V CB -0.638 31.179 31.823 -0.011 0.000 0.662 563 V HN 0.559 nan 8.190 nan 0.000 0.455 564 L N -0.553 120.534 121.223 -0.228 0.000 2.109 564 L HA -0.126 4.212 4.340 -0.002 0.000 0.207 564 L C 2.359 179.249 176.870 0.034 0.000 1.086 564 L CA 1.329 55.905 54.840 -0.440 0.000 0.760 564 L CB -0.665 40.489 42.059 -1.509 0.000 0.910 564 L HN 0.314 nan 8.230 nan 0.000 0.437 565 D N -0.987 119.527 120.400 0.190 0.000 2.097 565 D HA -0.241 4.398 4.640 -0.002 0.000 0.195 565 D C 1.993 178.496 176.300 0.338 0.000 0.989 565 D CA 1.294 55.547 54.000 0.422 0.000 0.827 565 D CB -0.293 40.685 40.800 0.298 0.000 0.966 565 D HN 0.404 nan 8.370 nan 0.000 0.456 566 H N -0.512 118.654 119.070 0.160 0.000 2.353 566 H HA -0.158 4.397 4.556 -0.002 0.000 0.300 566 H C 2.185 177.592 175.328 0.131 0.000 1.090 566 H CA 1.157 57.275 56.048 0.115 0.000 1.327 566 H CB -0.212 29.599 29.762 0.082 0.000 1.383 566 H HN 0.141 nan 8.280 nan 0.000 0.508 567 F N 0.709 120.659 119.950 0.001 0.000 2.102 567 F HA -0.200 4.326 4.527 -0.002 0.000 0.298 567 F C 2.160 178.019 175.800 0.097 0.000 1.105 567 F CA 1.354 59.328 58.000 -0.043 0.000 1.239 567 F CB -1.006 37.979 39.000 -0.025 0.000 0.991 567 F HN 0.091 nan 8.300 nan 0.000 0.474 568 F N 0.402 120.157 119.950 -0.324 0.000 2.234 568 F HA -0.063 4.463 4.527 -0.002 0.000 0.299 568 F C 2.729 178.412 175.800 -0.194 0.000 1.087 568 F CA 1.482 59.306 58.000 -0.294 0.000 1.340 568 F CB -1.019 38.099 39.000 0.196 0.000 1.031 568 F HN 0.121 nan 8.300 nan 0.000 0.500 569 S N -0.040 115.597 115.700 -0.105 0.000 2.348 569 S HA -0.193 4.276 4.470 -0.002 0.000 0.221 569 S C 1.822 176.253 174.600 -0.282 0.000 1.033 569 S CA 1.773 59.875 58.200 -0.163 0.000 1.010 569 S CB -0.458 62.719 63.200 -0.037 0.000 0.891 569 S HN 0.416 nan 8.310 nan 0.000 0.442 570 D N 0.236 120.439 120.400 -0.328 0.000 2.144 570 D HA -0.077 4.562 4.640 -0.002 0.000 0.199 570 D C 1.585 177.698 176.300 -0.311 0.000 0.984 570 D CA 0.838 54.642 54.000 -0.327 0.000 0.834 570 D CB -0.459 40.113 40.800 -0.379 0.000 0.955 570 D HN 0.471 nan 8.370 nan 0.000 0.465 571 F N 1.972 121.591 119.950 -0.551 0.000 2.113 571 F HA -0.193 4.332 4.527 -0.002 0.000 0.297 571 F C 2.460 178.010 175.800 -0.417 0.000 1.103 571 F CA 2.071 59.779 58.000 -0.486 0.000 1.248 571 F CB -0.705 37.857 39.000 -0.731 0.000 0.999 571 F HN -0.034 nan 8.300 nan 0.000 0.475 572 T N -1.869 112.251 114.554 -0.723 0.000 2.995 572 T HA -0.194 4.155 4.350 -0.002 0.000 0.269 572 T C 1.895 176.299 174.700 -0.494 0.000 1.091 572 T CA 1.278 62.953 62.100 -0.708 0.000 1.128 572 T CB -0.622 67.835 68.868 -0.684 0.000 0.891 572 T HN 0.577 nan 8.240 nan 0.000 0.492 573 Q N 0.681 120.233 119.800 -0.413 0.000 2.123 573 Q HA -0.113 4.226 4.340 -0.002 0.000 0.199 573 Q C 2.449 178.220 176.000 -0.383 0.000 0.966 573 Q CA 1.042 56.653 55.803 -0.320 0.000 0.845 573 Q CB -0.138 28.449 28.738 -0.250 0.000 0.907 573 Q HN 0.674 nan 8.270 nan 0.000 0.439 574 Q N 0.075 119.587 119.800 -0.480 0.000 2.016 574 Q HA -0.156 4.183 4.340 -0.002 0.000 0.200 574 Q C 2.183 177.690 176.000 -0.821 0.000 0.978 574 Q CA 1.336 56.757 55.803 -0.636 0.000 0.833 574 Q CB -0.125 28.238 28.738 -0.624 0.000 0.895 574 Q HN 0.327 nan 8.270 nan 0.000 0.427 575 L N 1.394 122.151 121.223 -0.777 0.000 2.079 575 L HA -0.218 4.121 4.340 -0.002 0.000 0.210 575 L C 1.429 178.088 176.870 -0.351 0.000 1.081 575 L CA 1.896 56.413 54.840 -0.539 0.000 0.752 575 L CB -0.474 41.230 42.059 -0.591 0.000 0.896 575 L HN 0.143 nan 8.230 nan 0.000 0.433 576 D N -0.108 120.094 120.400 -0.331 0.000 2.097 576 D HA -0.180 4.459 4.640 -0.002 0.000 0.195 576 D C 2.100 178.280 176.300 -0.200 0.000 0.989 576 D CA 1.546 55.416 54.000 -0.217 0.000 0.827 576 D CB -0.066 40.621 40.800 -0.189 0.000 0.966 576 D HN 0.450 nan 8.370 nan 0.000 0.456 577 K N 0.897 121.149 120.400 -0.246 0.000 2.147 577 K HA -0.009 4.310 4.320 -0.002 0.000 0.205 577 K C 2.142 178.619 176.600 -0.206 0.000 1.049 577 K CA 1.015 57.176 56.287 -0.210 0.000 0.936 577 K CB -0.049 32.313 32.500 -0.230 0.000 0.722 577 K HN 0.006 nan 8.250 nan 0.000 0.446 578 A N 1.983 124.632 122.820 -0.284 0.000 1.972 578 A HA -0.200 4.119 4.320 -0.002 0.000 0.219 578 A C 1.798 179.327 177.584 -0.092 0.000 1.169 578 A CA 1.422 53.333 52.037 -0.211 0.000 0.635 578 A CB -0.310 18.525 19.000 -0.275 0.000 0.810 578 A HN 0.322 nan 8.150 nan 0.000 0.446 579 E N 0.210 120.356 120.200 -0.091 0.000 2.347 579 E HA -0.046 4.303 4.350 -0.002 0.000 0.196 579 E C 0.218 176.792 176.600 -0.044 0.000 1.008 579 E CA 0.209 56.581 56.400 -0.048 0.000 0.852 579 E CB 0.002 29.674 29.700 -0.046 0.000 0.783 579 E HN 0.565 nan 8.360 nan 0.000 0.505 580 K N 1.804 122.167 120.400 -0.062 0.000 2.276 580 K HA 0.033 4.352 4.320 -0.002 0.000 0.259 580 K C -0.081 176.497 176.600 -0.036 0.000 1.001 580 K CA -0.352 55.905 56.287 -0.051 0.000 0.927 580 K CB 0.348 32.810 32.500 -0.063 0.000 0.969 580 K HN -0.078 nan 8.250 nan 0.000 0.490 581 D N 2.658 123.041 120.400 -0.028 0.000 2.423 581 D HA -0.036 4.603 4.640 -0.002 0.000 0.238 581 D C -1.328 174.959 176.300 -0.022 0.000 1.142 581 D CA -1.463 52.526 54.000 -0.018 0.000 0.884 581 D CB 0.408 41.199 40.800 -0.015 0.000 1.199 581 D HN 0.293 nan 8.370 nan 0.000 0.438 582 P HA -0.180 nan 4.420 nan 0.000 0.219 582 P C 0.809 178.097 177.300 -0.019 0.000 1.146 582 P CA 1.176 64.266 63.100 -0.017 0.000 0.808 582 P CB 0.261 31.957 31.700 -0.007 0.000 0.779 583 E N 0.344 120.534 120.200 -0.016 0.000 2.472 583 E HA -0.132 4.217 4.350 -0.002 0.000 0.200 583 E C 0.746 177.333 176.600 -0.022 0.000 1.046 583 E CA 0.885 57.275 56.400 -0.017 0.000 0.871 583 E CB -0.388 29.304 29.700 -0.013 0.000 0.806 583 E HN 0.292 nan 8.360 nan 0.000 0.533 584 E N -0.420 119.762 120.200 -0.029 0.000 2.603 584 E HA 0.255 4.604 4.350 -0.002 0.000 0.211 584 E C 0.603 177.175 176.600 -0.046 0.000 0.995 584 E CA 0.455 56.834 56.400 -0.036 0.000 0.990 584 E CB 1.096 30.773 29.700 -0.038 0.000 1.036 584 E HN 0.361 nan 8.360 nan 0.000 0.475 585 G N -0.265 108.508 108.800 -0.044 0.000 2.159 585 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.227 585 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.227 585 G C 0.626 175.485 174.900 -0.068 0.000 0.986 585 G CA -0.260 44.806 45.100 -0.055 0.000 0.651 585 G HN 0.491 nan 8.290 nan 0.000 0.523 586 G N -0.720 108.045 108.800 -0.059 0.000 2.621 586 G HA2 0.550 4.509 3.960 -0.002 0.000 0.271 586 G HA3 0.550 4.509 3.960 -0.002 0.000 0.271 586 G C 0.545 175.419 174.900 -0.042 0.000 1.236 586 G CA -0.004 45.058 45.100 -0.063 0.000 0.958 586 G HN 0.762 nan 8.290 nan 0.000 0.512 587 M N -0.002 119.580 119.600 -0.030 0.000 2.250 587 M HA 0.149 4.628 4.480 -0.002 0.000 0.337 587 M C 0.539 176.846 176.300 0.011 0.000 1.161 587 M CA 0.178 55.481 55.300 0.004 0.000 1.088 587 M CB 0.388 33.013 32.600 0.043 0.000 1.639 587 M HN 0.426 nan 8.290 nan 0.000 0.447 588 R N 5.501 126.011 120.500 0.016 0.000 2.490 588 R HA 0.367 4.706 4.340 -0.002 0.000 0.280 588 R C -2.264 174.053 176.300 0.028 0.000 1.077 588 R CA -1.169 54.942 56.100 0.018 0.000 1.065 588 R CB 0.026 30.336 30.300 0.017 0.000 1.003 588 R HN 0.471 nan 8.270 nan 0.000 0.470 589 P HA 0.052 nan 4.420 nan 0.000 0.281 589 P C -0.944 176.378 177.300 0.037 0.000 1.249 589 P CA -0.535 62.586 63.100 0.035 0.000 0.810 589 P CB 0.771 32.490 31.700 0.030 0.000 1.008 590 N N 1.862 120.588 118.700 0.045 0.000 3.178 590 N HA 0.019 4.758 4.740 -0.002 0.000 0.300 590 N C 0.082 175.615 175.510 0.039 0.000 1.242 590 N CA 0.133 53.210 53.050 0.045 0.000 1.192 590 N CB -0.228 38.294 38.487 0.057 0.000 1.463 590 N HN 0.229 nan 8.380 nan 0.000 0.539 591 Q N 0.281 120.100 119.800 0.032 0.000 2.838 591 Q HA 0.509 4.848 4.340 -0.002 0.000 0.189 591 Q C -0.512 175.503 176.000 0.025 0.000 1.029 591 Q CA -0.662 55.157 55.803 0.027 0.000 0.919 591 Q CB 0.768 29.520 28.738 0.024 0.000 2.121 591 Q HN 0.430 nan 8.270 nan 0.000 0.455 592 M N 0.275 119.888 119.600 0.021 0.000 2.920 592 M HA 0.143 4.622 4.480 -0.002 0.000 0.156 592 M C -1.971 174.338 176.300 0.016 0.000 0.970 592 M CA 0.058 55.369 55.300 0.018 0.000 0.622 592 M CB -0.184 32.428 32.600 0.020 0.000 3.175 592 M HN 0.234 nan 8.290 nan 0.000 0.302 593 V N 3.661 123.583 119.914 0.014 0.000 3.209 593 V HA 0.052 4.171 4.120 -0.002 0.000 0.305 593 V C 1.310 177.411 176.094 0.011 0.000 1.127 593 V CA -0.141 62.166 62.300 0.012 0.000 1.235 593 V CB -0.298 31.531 31.823 0.010 0.000 0.987 593 V HN 0.778 nan 8.190 nan 0.000 0.499 594 L N 3.379 124.608 121.223 0.009 0.000 2.356 594 L HA 0.147 4.486 4.340 -0.002 0.000 0.165 594 L C 1.459 178.333 176.870 0.008 0.000 0.926 594 L CA 0.911 55.756 54.840 0.009 0.000 1.088 594 L CB -1.214 40.850 42.059 0.008 0.000 1.518 594 L HN 0.693 nan 8.230 nan 0.000 0.470 595 T N -1.351 113.207 114.554 0.007 0.000 3.129 595 T HA 0.173 4.522 4.350 -0.002 0.000 0.267 595 T C 0.647 175.351 174.700 0.005 0.000 1.018 595 T CA 0.222 62.325 62.100 0.006 0.000 0.903 595 T CB -0.375 68.496 68.868 0.006 0.000 1.067 595 T HN 0.675 nan 8.240 nan 0.000 0.549 596 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 63.203 63.200 0.005 0.000 0.593 596 S HN 0.000 nan 8.310 nan 0.000 0.517