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 1vsu_1_C DATA FIRST_RESID 2 DATA SEQUENCE TATLGINGFG RIGRLVLRAC MERNDITVVA INDPFMDVEY MAYLLKYDSV DATA SEQUENCE HGNFNGTVEV SGKDLCINGK VVKVFQAKDP AEIPWGASGA QIVCESTGVF DATA SEQUENCE TTEEKASLHL KGGAKKVIIS APPKDNVPMY VMGVNNTEYD PSKFNVISNA DATA SEQUENCE SCTTNCLAPL AKIINDKFGI VEGLMTTVHS LTAXXXXXXX XXXXXXDWRA DATA SEQUENCE GRCAGNNIIP ASTGAAKAVG KVIPALNGKL TGMAIRVPTP DVSVVDLTCK DATA SEQUENCE LAKPASIEEI YQAVKEASNG PMKGIMGYTS DDVVSTDFIG CKYSSIFDKN DATA SEQUENCE ACIALNDSFV KLISWYDNES GYSNRLVDLA VYVASRGL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.694 174.700 -0.010 0.000 1.109 2 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 2 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 3 A N 2.547 125.358 122.820 -0.016 0.000 2.386 3 A HA 0.744 5.064 4.320 0.000 0.000 0.248 3 A C 0.696 178.269 177.584 -0.019 0.000 1.082 3 A CA -0.241 51.782 52.037 -0.022 0.000 0.789 3 A CB 0.101 19.081 19.000 -0.034 0.000 1.025 3 A HN 0.997 nan 8.150 nan 0.000 0.490 4 T N -0.162 114.379 114.554 -0.022 0.000 2.829 4 T HA 0.584 4.934 4.350 0.000 0.000 0.280 4 T C -0.666 174.007 174.700 -0.045 0.000 0.999 4 T CA -0.608 61.482 62.100 -0.017 0.000 0.983 4 T CB 1.062 69.933 68.868 0.005 0.000 0.968 4 T HN 0.638 nan 8.240 nan 0.000 0.446 5 L N 2.430 123.625 121.223 -0.046 0.000 2.325 5 L HA 0.853 5.193 4.340 0.000 0.000 0.278 5 L C 0.190 176.995 176.870 -0.108 0.000 1.023 5 L CA -0.119 54.664 54.840 -0.094 0.000 0.811 5 L CB 1.587 43.603 42.059 -0.071 0.000 1.249 5 L HN 1.053 nan 8.230 nan 0.000 0.431 6 G N 5.003 113.633 108.800 -0.282 0.000 2.461 6 G HA2 0.642 4.602 3.960 0.000 0.000 0.323 6 G HA3 0.642 4.602 3.960 0.000 0.000 0.323 6 G C -1.225 173.424 174.900 -0.418 0.000 1.229 6 G CA -0.443 44.402 45.100 -0.425 0.000 0.941 6 G HN 0.558 nan 8.290 nan 0.000 0.477 7 I N 1.798 122.332 120.570 -0.060 0.000 2.389 7 I HA 0.222 4.392 4.170 0.000 0.000 0.288 7 I C -0.639 175.645 176.117 0.279 0.000 0.999 7 I CA -0.884 60.457 61.300 0.068 0.000 1.129 7 I CB 2.102 40.211 38.000 0.181 0.000 1.288 7 I HN 0.312 nan 8.210 nan 0.000 0.444 8 N N 4.815 123.653 118.700 0.229 0.000 2.469 8 N HA 0.605 5.345 4.740 0.000 0.000 0.253 8 N C -0.306 175.405 175.510 0.334 0.000 0.970 8 N CA 0.154 53.443 53.050 0.399 0.000 0.940 8 N CB 1.321 40.087 38.487 0.466 0.000 1.128 8 N HN 0.847 nan 8.380 nan 0.000 0.503 9 G N 2.901 111.906 108.800 0.342 0.000 3.251 9 G HA2 -0.196 3.764 3.960 0.000 0.000 0.680 9 G HA3 -0.196 3.764 3.960 0.000 0.000 0.680 9 G C -0.727 174.372 174.900 0.331 0.000 1.129 9 G CA -0.786 44.497 45.100 0.304 0.000 0.994 9 G HN 0.484 nan 8.290 nan 0.000 0.450 10 F N 3.802 123.823 119.950 0.117 0.000 2.894 10 F HA 0.511 5.038 4.527 0.000 0.000 0.310 10 F C 1.275 177.099 175.800 0.041 0.000 1.204 10 F CA -0.194 57.845 58.000 0.066 0.000 1.290 10 F CB -0.070 38.954 39.000 0.041 0.000 1.317 10 F HN 0.648 nan 8.300 nan 0.000 0.545 11 G N 0.825 109.626 108.800 0.001 0.000 2.531 11 G HA2 0.127 4.087 3.960 0.000 0.000 0.253 11 G HA3 0.127 4.087 3.960 0.000 0.000 0.253 11 G C 1.139 175.948 174.900 -0.151 0.000 1.439 11 G CA -0.426 44.641 45.100 -0.056 0.000 1.056 11 G HN 0.158 nan 8.290 nan 0.000 0.555 12 R N -0.834 119.617 120.500 -0.082 0.000 2.094 12 R HA -0.108 4.232 4.340 0.000 0.000 0.239 12 R C 2.438 178.697 176.300 -0.068 0.000 1.137 12 R CA 1.031 57.088 56.100 -0.071 0.000 0.943 12 R CB -0.862 29.430 30.300 -0.014 0.000 0.850 12 R HN 0.412 nan 8.270 nan 0.000 0.433 13 I N 0.094 120.652 120.570 -0.020 0.000 2.163 13 I HA -0.113 4.057 4.170 0.000 0.000 0.240 13 I C 2.539 178.651 176.117 -0.008 0.000 1.081 13 I CA 1.586 62.901 61.300 0.025 0.000 1.353 13 I CB -1.939 36.119 38.000 0.097 0.000 1.054 13 I HN 0.224 nan 8.210 nan 0.000 0.407 14 G N 1.040 109.831 108.800 -0.015 0.000 2.440 14 G HA2 -0.251 3.709 3.960 0.000 0.000 0.218 14 G HA3 -0.251 3.709 3.960 0.000 0.000 0.218 14 G C 1.885 176.720 174.900 -0.109 0.000 1.154 14 G CA 0.440 45.551 45.100 0.018 0.000 0.767 14 G HN 0.328 nan 8.290 nan 0.000 0.552 15 R N -0.737 119.506 120.500 -0.428 0.000 2.081 15 R HA 0.018 4.358 4.340 0.000 0.000 0.235 15 R C 2.457 178.641 176.300 -0.193 0.000 1.131 15 R CA 1.018 56.770 56.100 -0.581 0.000 0.960 15 R CB -0.561 29.313 30.300 -0.709 0.000 0.856 15 R HN 0.356 nan 8.270 nan 0.000 0.436 16 L N 0.696 121.834 121.223 -0.141 0.000 2.156 16 L HA -0.075 4.265 4.340 0.000 0.000 0.208 16 L C 2.098 178.934 176.870 -0.057 0.000 1.095 16 L CA 1.212 55.985 54.840 -0.112 0.000 0.770 16 L CB -0.113 41.853 42.059 -0.156 0.000 0.914 16 L HN -0.106 nan 8.230 nan 0.000 0.439 17 V N -0.496 119.401 119.914 -0.029 0.000 2.343 17 V HA -0.292 3.828 4.120 0.000 0.000 0.247 17 V C 2.434 178.544 176.094 0.025 0.000 1.051 17 V CA 1.961 64.256 62.300 -0.007 0.000 1.036 17 V CB -0.425 31.402 31.823 0.007 0.000 0.654 17 V HN 0.522 nan 8.190 nan 0.000 0.451 18 L N -0.282 120.984 121.223 0.070 0.000 2.056 18 L HA -0.160 4.180 4.340 0.000 0.000 0.207 18 L C 2.714 179.663 176.870 0.132 0.000 1.078 18 L CA 1.654 56.569 54.840 0.126 0.000 0.749 18 L CB -0.278 41.924 42.059 0.239 0.000 0.901 18 L HN 0.169 nan 8.230 nan 0.000 0.433 19 R N -0.307 120.269 120.500 0.125 0.000 2.148 19 R HA -0.088 4.252 4.340 0.000 0.000 0.227 19 R C 2.288 178.622 176.300 0.057 0.000 1.103 19 R CA 1.109 57.311 56.100 0.170 0.000 0.983 19 R CB -0.421 29.960 30.300 0.134 0.000 0.874 19 R HN 0.535 nan 8.270 nan 0.000 0.451 20 A N 0.337 123.163 122.820 0.011 0.000 1.872 20 A HA -0.141 4.179 4.320 0.000 0.000 0.214 20 A C 2.300 179.881 177.584 -0.005 0.000 1.187 20 A CA 1.133 53.158 52.037 -0.021 0.000 0.614 20 A CB -0.746 18.229 19.000 -0.041 0.000 0.826 20 A HN 0.418 nan 8.150 nan 0.000 0.442 21 C N -0.616 118.693 119.300 0.015 0.000 2.413 21 C HA -0.142 4.318 4.460 0.000 0.000 0.276 21 C C 2.781 177.789 174.990 0.030 0.000 1.248 21 C CA 1.320 60.348 59.018 0.017 0.000 1.742 21 C CB -1.045 26.712 27.740 0.027 0.000 2.017 21 C HN 0.566 nan 8.230 nan 0.000 0.481 22 M N 0.612 120.251 119.600 0.064 0.000 2.446 22 M HA -0.098 4.382 4.480 0.000 0.000 0.263 22 M C 1.660 177.968 176.300 0.012 0.000 1.066 22 M CA 1.391 56.736 55.300 0.075 0.000 1.087 22 M CB -1.146 31.563 32.600 0.182 0.000 1.406 22 M HN 0.566 nan 8.290 nan 0.000 0.459 23 E N -0.282 119.911 120.200 -0.012 0.000 2.479 23 E HA 0.077 4.427 4.350 0.000 0.000 0.193 23 E C 0.211 176.793 176.600 -0.030 0.000 1.049 23 E CA 0.097 56.473 56.400 -0.040 0.000 0.870 23 E CB 0.473 30.140 29.700 -0.055 0.000 0.944 23 E HN 0.457 nan 8.360 nan 0.000 0.492 24 R N 0.146 120.635 120.500 -0.017 0.000 2.854 24 R HA 0.295 4.635 4.340 0.000 0.000 0.271 24 R C 0.257 176.552 176.300 -0.008 0.000 0.996 24 R CA -0.493 55.597 56.100 -0.016 0.000 0.961 24 R CB 0.877 31.166 30.300 -0.018 0.000 1.182 24 R HN -0.131 nan 8.270 nan 0.000 0.479 25 N N 0.210 118.905 118.700 -0.009 0.000 2.282 25 N HA -0.083 4.657 4.740 0.000 0.000 0.185 25 N C 0.302 175.809 175.510 -0.005 0.000 1.099 25 N CA 0.406 53.453 53.050 -0.005 0.000 0.878 25 N CB 0.472 38.955 38.487 -0.006 0.000 0.993 25 N HN 0.612 nan 8.380 nan 0.000 0.481 26 D N -0.435 119.961 120.400 -0.007 0.000 2.339 26 D HA 0.053 4.693 4.640 0.000 0.000 0.217 26 D C 0.339 176.634 176.300 -0.009 0.000 1.050 26 D CA 0.041 54.037 54.000 -0.007 0.000 0.856 26 D CB 0.542 41.338 40.800 -0.007 0.000 0.922 26 D HN 0.349 nan 8.370 nan 0.000 0.518 27 I N -0.293 120.272 120.570 -0.008 0.000 2.775 27 I HA 0.289 4.459 4.170 0.000 0.000 0.295 27 I C -1.726 174.390 176.117 -0.001 0.000 1.287 27 I CA -0.258 61.037 61.300 -0.009 0.000 1.029 27 I CB 2.318 40.308 38.000 -0.017 0.000 1.282 27 I HN -0.281 nan 8.210 nan 0.000 0.426 28 T N 5.786 120.340 114.554 0.001 0.000 2.886 28 T HA 0.439 4.789 4.350 0.000 0.000 0.292 28 T C -0.851 173.857 174.700 0.014 0.000 1.012 28 T CA -0.421 61.686 62.100 0.012 0.000 0.982 28 T CB 2.068 70.945 68.868 0.015 0.000 1.018 28 T HN 0.256 nan 8.240 nan 0.000 0.451 29 V N 3.700 123.629 119.914 0.025 0.000 2.461 29 V HA 0.205 4.325 4.120 0.000 0.000 0.275 29 V C 0.719 176.835 176.094 0.037 0.000 1.047 29 V CA -0.049 62.270 62.300 0.030 0.000 0.955 29 V CB 1.357 33.207 31.823 0.045 0.000 0.988 29 V HN 0.875 nan 8.190 nan 0.000 0.471 30 V N 3.578 123.526 119.914 0.056 0.000 3.612 30 V HA 0.568 4.688 4.120 0.000 0.000 0.268 30 V C 0.544 176.706 176.094 0.113 0.000 1.365 30 V CA 0.836 63.181 62.300 0.075 0.000 1.044 30 V CB 0.443 32.319 31.823 0.089 0.000 0.820 30 V HN 0.905 nan 8.190 nan 0.000 0.444 31 A N 0.104 123.026 122.820 0.170 0.000 2.604 31 A HA 0.835 5.155 4.320 0.000 0.000 0.295 31 A C -1.569 176.195 177.584 0.300 0.000 1.067 31 A CA -0.343 51.847 52.037 0.256 0.000 0.683 31 A CB 1.642 20.967 19.000 0.542 0.000 1.281 31 A HN 0.111 nan 8.150 nan 0.000 0.407 32 I N 1.045 121.718 120.570 0.171 0.000 2.647 32 I HA 0.439 4.609 4.170 0.000 0.000 0.295 32 I C -0.612 175.602 176.117 0.162 0.000 1.078 32 I CA -0.630 60.745 61.300 0.125 0.000 1.048 32 I CB 2.619 40.456 38.000 -0.271 0.000 1.239 32 I HN 0.731 nan 8.210 nan 0.000 0.421 33 N N 3.531 122.402 118.700 0.285 0.000 2.296 33 N HA 0.480 5.220 4.740 0.000 0.000 0.294 33 N C -1.867 173.758 175.510 0.192 0.000 1.033 33 N CA -0.350 52.820 53.050 0.201 0.000 0.839 33 N CB 1.710 40.300 38.487 0.172 0.000 1.395 33 N HN 0.523 nan 8.380 nan 0.000 0.479 34 D N 3.550 124.014 120.400 0.106 0.000 2.300 34 D HA 0.164 4.804 4.640 0.000 0.000 0.218 34 D C -2.361 173.930 176.300 -0.016 0.000 1.326 34 D CA -0.972 53.094 54.000 0.110 0.000 0.942 34 D CB 2.014 42.927 40.800 0.188 0.000 1.495 34 D HN 0.379 nan 8.370 nan 0.000 0.545 35 P HA 0.028 nan 4.420 nan 0.000 0.234 35 P C 0.695 177.699 177.300 -0.494 0.000 1.167 35 P CA 0.292 63.143 63.100 -0.415 0.000 0.763 35 P CB -0.061 31.273 31.700 -0.610 0.000 0.835 36 F N -0.949 119.071 119.950 0.117 0.000 2.647 36 F HA 0.425 4.952 4.527 0.000 0.000 0.300 36 F C 1.076 176.974 175.800 0.163 0.000 1.106 36 F CA -0.068 58.005 58.000 0.122 0.000 1.313 36 F CB 0.001 39.072 39.000 0.118 0.000 1.007 36 F HN -0.206 nan 8.300 nan 0.000 0.536 37 M N 0.154 119.904 119.600 0.251 0.000 2.326 37 M HA 0.271 4.751 4.480 0.000 0.000 0.292 37 M C -1.052 175.357 176.300 0.181 0.000 1.081 37 M CA -0.650 54.820 55.300 0.282 0.000 0.919 37 M CB 2.216 34.974 32.600 0.263 0.000 1.634 37 M HN -0.192 nan 8.290 nan 0.000 0.451 38 D N 1.336 121.858 120.400 0.204 0.000 2.358 38 D HA 0.144 4.784 4.640 0.000 0.000 0.244 38 D C 1.126 177.491 176.300 0.110 0.000 1.163 38 D CA -0.131 53.940 54.000 0.119 0.000 0.945 38 D CB 1.569 42.431 40.800 0.102 0.000 1.152 38 D HN 0.323 nan 8.370 nan 0.000 0.451 39 V N 1.258 121.197 119.914 0.041 0.000 2.343 39 V HA -0.246 3.874 4.120 0.000 0.000 0.247 39 V C 2.034 178.162 176.094 0.057 0.000 1.051 39 V CA 1.656 63.958 62.300 0.004 0.000 1.036 39 V CB -0.578 31.222 31.823 -0.039 0.000 0.654 39 V HN 0.423 nan 8.190 nan 0.000 0.451 40 E N -0.281 119.971 120.200 0.087 0.000 2.058 40 E HA -0.234 4.116 4.350 0.000 0.000 0.194 40 E C 2.079 178.821 176.600 0.236 0.000 0.997 40 E CA 1.681 58.155 56.400 0.123 0.000 0.801 40 E CB -0.582 29.174 29.700 0.094 0.000 0.746 40 E HN 0.687 nan 8.360 nan 0.000 0.450 41 Y N 0.620 120.978 120.300 0.097 0.000 2.181 41 Y HA -0.137 4.413 4.550 -0.000 0.000 0.288 41 Y C 1.968 178.010 175.900 0.237 0.000 1.146 41 Y CA 1.346 59.544 58.100 0.163 0.000 1.164 41 Y CB -0.363 38.176 38.460 0.131 0.000 0.982 41 Y HN 0.034 nan 8.280 nan 0.000 0.515 42 M N -0.698 119.007 119.600 0.176 0.000 2.108 42 M HA -0.219 4.261 4.480 0.000 0.000 0.261 42 M C 2.451 178.842 176.300 0.152 0.000 1.066 42 M CA 1.782 57.165 55.300 0.138 0.000 1.107 42 M CB -0.657 31.939 32.600 -0.006 0.000 1.356 42 M HN 0.312 nan 8.290 nan 0.000 0.406 43 A N -0.218 122.666 122.820 0.107 0.000 1.877 43 A HA -0.230 4.090 4.320 0.000 0.000 0.216 43 A C 2.042 179.685 177.584 0.098 0.000 1.186 43 A CA 1.634 53.706 52.037 0.059 0.000 0.620 43 A CB -1.151 17.880 19.000 0.052 0.000 0.822 43 A HN 0.602 nan 8.150 nan 0.000 0.443 44 Y N 0.570 120.928 120.300 0.097 0.000 2.145 44 Y HA -0.158 4.392 4.550 0.000 0.000 0.286 44 Y C 1.893 177.873 175.900 0.134 0.000 1.145 44 Y CA 1.909 60.116 58.100 0.178 0.000 1.148 44 Y CB -0.332 38.306 38.460 0.297 0.000 0.981 44 Y HN 0.204 nan 8.280 nan 0.000 0.507 45 L N -0.551 120.667 121.223 -0.009 0.000 2.141 45 L HA -0.173 4.167 4.340 0.000 0.000 0.209 45 L C 2.296 179.068 176.870 -0.163 0.000 1.094 45 L CA 0.884 55.621 54.840 -0.171 0.000 0.763 45 L CB -0.543 41.390 42.059 -0.209 0.000 0.908 45 L HN 0.345 nan 8.230 nan 0.000 0.437 46 L N 0.068 121.236 121.223 -0.091 0.000 2.095 46 L HA -0.117 4.223 4.340 0.000 0.000 0.204 46 L C 2.426 179.193 176.870 -0.171 0.000 1.080 46 L CA 1.683 56.446 54.840 -0.128 0.000 0.759 46 L CB -0.463 41.523 42.059 -0.121 0.000 0.914 46 L HN 0.007 nan 8.230 nan 0.000 0.439 47 K N -0.846 119.406 120.400 -0.247 0.000 2.097 47 K HA -0.084 4.236 4.320 0.000 0.000 0.205 47 K C -0.410 175.896 176.600 -0.489 0.000 1.050 47 K CA 1.223 57.289 56.287 -0.368 0.000 0.938 47 K CB -0.238 31.926 32.500 -0.561 0.000 0.718 47 K HN 0.315 nan 8.250 nan 0.000 0.442 48 Y N -0.354 119.833 120.300 -0.188 0.000 2.429 48 Y HA 0.441 4.991 4.550 -0.000 0.000 0.342 48 Y C -1.016 174.780 175.900 -0.172 0.000 1.004 48 Y CA -1.578 56.404 58.100 -0.196 0.000 1.075 48 Y CB 1.923 40.176 38.460 -0.345 0.000 1.214 48 Y HN -0.037 nan 8.280 nan 0.000 0.455 49 D N -0.644 119.807 120.400 0.084 0.000 2.966 49 D HA 0.311 4.951 4.640 0.000 0.000 0.222 49 D C -0.357 175.958 176.300 0.025 0.000 1.292 49 D CA -0.268 53.755 54.000 0.038 0.000 0.907 49 D CB 1.560 42.399 40.800 0.065 0.000 1.621 49 D HN 0.377 nan 8.370 nan 0.000 0.557 50 S N 1.143 116.842 115.700 -0.002 0.000 2.595 50 S HA -0.009 4.461 4.470 0.000 0.000 0.235 50 S C 1.267 175.823 174.600 -0.074 0.000 0.974 50 S CA 0.332 58.519 58.200 -0.023 0.000 0.942 50 S CB 0.243 63.433 63.200 -0.016 0.000 0.766 50 S HN 0.433 nan 8.310 nan 0.000 0.536 51 V N -0.483 119.347 119.914 -0.141 0.000 3.159 51 V HA 0.120 4.240 4.120 0.000 0.000 0.234 51 V C 1.015 176.873 176.094 -0.393 0.000 1.313 51 V CA 0.274 62.389 62.300 -0.309 0.000 1.271 51 V CB -0.101 31.426 31.823 -0.494 0.000 1.053 51 V HN 0.421 nan 8.190 nan 0.000 0.476 52 H N 0.892 119.962 119.070 0.001 0.000 2.549 52 H HA 0.481 5.037 4.556 0.000 0.000 0.279 52 H C 1.270 176.598 175.328 -0.000 0.000 1.018 52 H CA 0.858 56.905 56.048 -0.001 0.000 1.175 52 H CB 0.281 30.043 29.762 -0.001 0.000 1.485 52 H HN 0.480 nan 8.280 nan 0.000 0.543 53 G N 1.680 110.520 108.800 0.066 0.000 2.796 53 G HA2 -0.284 3.676 3.960 0.000 0.000 0.226 53 G HA3 -0.284 3.676 3.960 0.000 0.000 0.226 53 G C -0.256 174.687 174.900 0.071 0.000 1.381 53 G CA -0.625 44.510 45.100 0.058 0.000 0.867 53 G HN 0.348 nan 8.290 nan 0.000 0.552 54 N N -0.518 118.217 118.700 0.058 0.000 2.441 54 N HA 0.313 5.053 4.740 0.000 0.000 0.251 54 N C 0.325 175.853 175.510 0.030 0.000 1.242 54 N CA -0.059 53.011 53.050 0.034 0.000 0.898 54 N CB 0.199 38.699 38.487 0.022 0.000 1.100 54 N HN 0.591 nan 8.380 nan 0.000 0.443 55 F N 1.439 121.321 119.950 -0.113 0.000 2.578 55 F HA -0.023 4.504 4.527 0.000 0.000 0.376 55 F C 1.166 176.928 175.800 -0.063 0.000 1.085 55 F CA -0.249 57.700 58.000 -0.085 0.000 1.260 55 F CB 0.033 38.969 39.000 -0.106 0.000 1.095 55 F HN 0.452 nan 8.300 nan 0.000 0.573 56 N N 4.866 123.073 118.700 -0.822 0.000 2.819 56 N HA 0.416 5.156 4.740 0.000 0.000 0.284 56 N C 0.059 175.069 175.510 -0.833 0.000 1.196 56 N CA 0.524 53.200 53.050 -0.624 0.000 1.114 56 N CB -0.441 37.781 38.487 -0.442 0.000 1.437 56 N HN 0.982 nan 8.380 nan 0.000 0.518 57 G N 0.487 109.012 108.800 -0.459 0.000 2.356 57 G HA2 -0.013 3.947 3.960 0.000 0.000 0.266 57 G HA3 -0.013 3.947 3.960 0.000 0.000 0.266 57 G C -1.066 173.976 174.900 0.237 0.000 1.312 57 G CA -0.479 44.548 45.100 -0.122 0.000 0.922 57 G HN 0.350 nan 8.290 nan 0.000 0.480 58 T N -2.308 112.438 114.554 0.320 0.000 2.885 58 T HA 0.764 5.114 4.350 0.000 0.000 0.285 58 T C -0.851 173.932 174.700 0.139 0.000 1.019 58 T CA -0.722 61.499 62.100 0.202 0.000 1.010 58 T CB 2.026 70.954 68.868 0.100 0.000 1.022 58 T HN 1.407 nan 8.240 nan 0.000 0.466 59 V N 2.448 122.371 119.914 0.015 0.000 2.612 59 V HA 0.585 4.705 4.120 0.000 0.000 0.301 59 V C -1.051 175.013 176.094 -0.049 0.000 1.059 59 V CA -0.749 61.491 62.300 -0.099 0.000 0.886 59 V CB 1.654 33.330 31.823 -0.244 0.000 1.007 59 V HN 0.968 nan 8.190 nan 0.000 0.426 60 E N 2.651 122.826 120.200 -0.042 0.000 2.369 60 E HA 0.620 4.970 4.350 0.000 0.000 0.270 60 E C -1.154 175.427 176.600 -0.031 0.000 0.909 60 E CA -0.751 55.638 56.400 -0.020 0.000 0.775 60 E CB 2.992 32.688 29.700 -0.007 0.000 1.270 60 E HN 0.328 nan 8.360 nan 0.000 0.445 61 V N 1.125 121.029 119.914 -0.017 0.000 2.509 61 V HA 0.364 4.484 4.120 0.000 0.000 0.284 61 V C 0.190 176.268 176.094 -0.027 0.000 1.047 61 V CA -0.247 62.037 62.300 -0.026 0.000 0.952 61 V CB 1.525 33.343 31.823 -0.008 0.000 0.988 61 V HN 0.578 nan 8.190 nan 0.000 0.469 62 S N 3.249 118.924 115.700 -0.041 0.000 2.664 62 S HA 0.615 5.085 4.470 0.000 0.000 0.262 62 S C 0.452 175.025 174.600 -0.045 0.000 1.229 62 S CA 0.449 58.627 58.200 -0.037 0.000 1.151 62 S CB 0.260 63.436 63.200 -0.039 0.000 1.054 62 S HN 1.640 nan 8.310 nan 0.000 0.483 63 G N 5.430 114.209 108.800 -0.034 0.000 2.574 63 G HA2 -0.358 3.602 3.960 0.000 0.000 0.301 63 G HA3 -0.358 3.602 3.960 0.000 0.000 0.301 63 G C 0.466 175.337 174.900 -0.048 0.000 1.166 63 G CA 0.868 45.946 45.100 -0.037 0.000 0.971 63 G HN 0.922 nan 8.290 nan 0.000 0.542 64 K N 0.850 121.208 120.400 -0.070 0.000 2.358 64 K HA 0.420 4.740 4.320 0.000 0.000 0.200 64 K C 0.106 176.622 176.600 -0.140 0.000 1.030 64 K CA 0.529 56.762 56.287 -0.091 0.000 1.097 64 K CB 0.580 33.025 32.500 -0.092 0.000 0.862 64 K HN 0.456 nan 8.250 nan 0.000 0.534 65 D N 0.872 121.189 120.400 -0.138 0.000 2.569 65 D HA 0.390 5.030 4.640 0.000 0.000 0.266 65 D C -0.306 175.915 176.300 -0.132 0.000 1.164 65 D CA -0.560 53.336 54.000 -0.173 0.000 1.071 65 D CB 1.303 42.001 40.800 -0.171 0.000 1.183 65 D HN -0.061 nan 8.370 nan 0.000 0.613 66 L N 0.168 121.306 121.223 -0.142 0.000 2.342 66 L HA 0.409 4.749 4.340 0.000 0.000 0.271 66 L C -0.556 176.258 176.870 -0.093 0.000 1.008 66 L CA -0.835 53.934 54.840 -0.119 0.000 0.818 66 L CB 2.328 44.292 42.059 -0.157 0.000 1.296 66 L HN 0.320 nan 8.230 nan 0.000 0.427 67 C N 4.636 123.893 119.300 -0.071 0.000 2.264 67 C HA 0.599 5.059 4.460 0.000 0.000 0.322 67 C C -0.120 174.843 174.990 -0.045 0.000 1.210 67 C CA -0.475 58.516 59.018 -0.046 0.000 1.539 67 C CB -0.833 26.891 27.740 -0.027 0.000 2.167 67 C HN 0.598 nan 8.230 nan 0.000 0.463 68 I N 6.857 127.405 120.570 -0.038 0.000 2.354 68 I HA 0.340 4.510 4.170 0.000 0.000 0.286 68 I C -0.071 176.086 176.117 0.067 0.000 1.007 68 I CA -0.101 61.185 61.300 -0.024 0.000 1.167 68 I CB 0.771 38.722 38.000 -0.081 0.000 1.320 68 I HN 0.651 nan 8.210 nan 0.000 0.458 69 N N 5.308 124.076 118.700 0.114 0.000 2.738 69 N HA -0.189 4.551 4.740 0.000 0.000 0.249 69 N C 0.965 176.510 175.510 0.058 0.000 1.047 69 N CA 1.261 54.378 53.050 0.111 0.000 0.707 69 N CB -1.027 37.545 38.487 0.142 0.000 0.937 69 N HN 1.149 nan 8.380 nan 0.000 0.545 70 G N -1.467 107.356 108.800 0.038 0.000 2.189 70 G HA2 -0.383 3.577 3.960 0.000 0.000 0.267 70 G HA3 -0.383 3.577 3.960 0.000 0.000 0.267 70 G C 0.080 174.989 174.900 0.015 0.000 0.975 70 G CA 1.098 46.211 45.100 0.022 0.000 0.644 70 G HN 0.563 nan 8.290 nan 0.000 0.537 71 K N 0.116 120.527 120.400 0.017 0.000 2.138 71 K HA 0.592 4.912 4.320 0.000 0.000 0.263 71 K C 0.079 176.676 176.600 -0.006 0.000 0.965 71 K CA -0.864 55.429 56.287 0.010 0.000 0.868 71 K CB 2.640 35.153 32.500 0.020 0.000 1.083 71 K HN 0.001 nan 8.250 nan 0.000 0.443 72 V N 3.488 123.396 119.914 -0.010 0.000 2.455 72 V HA 0.110 4.230 4.120 0.000 0.000 0.273 72 V C -0.225 175.849 176.094 -0.033 0.000 1.045 72 V CA -0.533 61.751 62.300 -0.027 0.000 0.976 72 V CB 1.111 32.920 31.823 -0.023 0.000 0.993 72 V HN 0.428 nan 8.190 nan 0.000 0.475 73 V N 6.452 126.328 119.914 -0.064 0.000 2.378 73 V HA 0.353 4.473 4.120 0.000 0.000 0.288 73 V C 0.316 176.326 176.094 -0.141 0.000 1.016 73 V CA -1.135 61.121 62.300 -0.074 0.000 0.840 73 V CB 1.542 33.312 31.823 -0.090 0.000 0.994 73 V HN 0.752 nan 8.190 nan 0.000 0.431 74 K N 3.296 123.611 120.400 -0.142 0.000 2.382 74 K HA 0.378 4.698 4.320 0.000 0.000 0.275 74 K C -0.552 175.725 176.600 -0.538 0.000 1.009 74 K CA -0.110 55.967 56.287 -0.350 0.000 0.970 74 K CB 1.598 33.933 32.500 -0.276 0.000 0.934 74 K HN 0.412 nan 8.250 nan 0.000 0.479 75 V N 4.790 124.257 119.914 -0.745 0.000 2.487 75 V HA 0.435 4.555 4.120 0.000 0.000 0.298 75 V C -0.716 174.882 176.094 -0.826 0.000 1.028 75 V CA -0.730 61.205 62.300 -0.609 0.000 0.860 75 V CB 0.690 32.302 31.823 -0.352 0.000 0.991 75 V HN 0.508 nan 8.190 nan 0.000 0.427 76 F N 2.036 121.910 119.950 -0.127 0.000 2.611 76 F HA 0.621 5.148 4.527 -0.000 0.000 0.324 76 F C 0.515 176.241 175.800 -0.123 0.000 1.061 76 F CA -0.879 57.032 58.000 -0.147 0.000 0.954 76 F CB 2.107 40.964 39.000 -0.238 0.000 1.301 76 F HN 0.329 nan 8.300 nan 0.000 0.482 77 Q N 0.936 120.784 119.800 0.080 0.000 2.409 77 Q HA 0.500 4.840 4.340 0.000 0.000 0.345 77 Q C -0.926 175.041 176.000 -0.055 0.000 0.847 77 Q CA -0.384 55.410 55.803 -0.017 0.000 1.092 77 Q CB 1.573 30.287 28.738 -0.040 0.000 1.377 77 Q HN 0.616 nan 8.270 nan 0.000 0.399 78 A N 0.685 123.475 122.820 -0.050 0.000 2.309 78 A HA 0.329 4.649 4.320 0.000 0.000 0.298 78 A C 0.598 178.145 177.584 -0.061 0.000 1.165 78 A CA -0.377 51.612 52.037 -0.080 0.000 0.821 78 A CB 0.680 19.600 19.000 -0.133 0.000 1.102 78 A HN 0.325 nan 8.150 nan 0.000 0.500 79 K N 0.633 121.000 120.400 -0.055 0.000 2.365 79 K HA -0.023 4.297 4.320 0.000 0.000 0.197 79 K C -0.330 176.306 176.600 0.060 0.000 1.042 79 K CA 0.755 57.047 56.287 0.007 0.000 0.987 79 K CB 0.164 32.668 32.500 0.006 0.000 0.779 79 K HN 0.801 nan 8.250 nan 0.000 0.484 80 D N 0.432 120.817 120.400 -0.026 0.000 2.329 80 D HA 0.120 4.760 4.640 0.000 0.000 0.232 80 D C -2.093 174.104 176.300 -0.171 0.000 1.088 80 D CA -2.563 51.384 54.000 -0.087 0.000 0.835 80 D CB 1.728 42.479 40.800 -0.081 0.000 1.078 80 D HN -0.261 nan 8.370 nan 0.000 0.495 81 P HA -0.125 nan 4.420 nan 0.000 0.218 81 P C 0.740 177.894 177.300 -0.243 0.000 1.146 81 P CA 1.052 63.916 63.100 -0.394 0.000 0.813 81 P CB 0.218 31.347 31.700 -0.951 0.000 0.778 82 A N -0.343 122.349 122.820 -0.213 0.000 2.119 82 A HA -0.128 4.192 4.320 0.000 0.000 0.216 82 A C 1.816 179.308 177.584 -0.153 0.000 1.152 82 A CA 1.078 53.031 52.037 -0.141 0.000 0.708 82 A CB -0.770 18.161 19.000 -0.115 0.000 0.805 82 A HN 0.227 nan 8.150 nan 0.000 0.460 83 E N -0.455 119.632 120.200 -0.187 0.000 2.474 83 E HA 0.156 4.506 4.350 0.000 0.000 0.194 83 E C -0.392 175.998 176.600 -0.351 0.000 1.041 83 E CA -0.206 56.066 56.400 -0.214 0.000 0.874 83 E CB 0.117 29.716 29.700 -0.168 0.000 0.914 83 E HN 0.617 nan 8.360 nan 0.000 0.498 84 I N 4.261 124.554 120.570 -0.462 0.000 2.379 84 I HA 0.059 4.229 4.170 0.000 0.000 0.290 84 I C -1.890 173.680 176.117 -0.912 0.000 1.063 84 I CA -1.924 58.859 61.300 -0.862 0.000 1.351 84 I CB 0.528 37.808 38.000 -1.199 0.000 1.410 84 I HN -0.223 nan 8.210 nan 0.000 0.505 85 P HA -0.047 nan 4.420 nan 0.000 0.231 85 P C 0.495 177.570 177.300 -0.375 0.000 1.756 85 P CA 0.128 62.864 63.100 -0.606 0.000 0.990 85 P CB -0.262 31.072 31.700 -0.610 0.000 1.973 86 W N 1.539 122.748 121.300 -0.151 0.000 2.354 86 W HA -0.126 4.534 4.660 0.000 0.000 0.315 86 W C 2.612 179.118 176.519 -0.021 0.000 1.206 86 W CA 0.958 58.277 57.345 -0.045 0.000 1.290 86 W CB -1.219 28.234 29.460 -0.012 0.000 1.152 86 W HN 0.183 nan 8.180 nan 0.000 0.489 87 G N 0.399 109.327 108.800 0.213 0.000 2.459 87 G HA2 -0.279 3.681 3.960 0.000 0.000 0.217 87 G HA3 -0.279 3.681 3.960 0.000 0.000 0.217 87 G C 1.597 176.546 174.900 0.083 0.000 1.183 87 G CA 1.589 46.761 45.100 0.120 0.000 0.776 87 G HN 0.333 nan 8.290 nan 0.000 0.552 88 A N 0.375 123.220 122.820 0.043 0.000 2.019 88 A HA 0.074 4.394 4.320 0.000 0.000 0.219 88 A C 2.519 180.151 177.584 0.080 0.000 1.164 88 A CA 2.096 54.154 52.037 0.034 0.000 0.644 88 A CB -0.303 18.690 19.000 -0.012 0.000 0.805 88 A HN 0.306 nan 8.150 nan 0.000 0.449 89 S N -1.712 114.065 115.700 0.129 0.000 2.593 89 S HA 0.345 4.815 4.470 0.000 0.000 0.217 89 S C 1.411 176.105 174.600 0.156 0.000 0.966 89 S CA 0.740 59.057 58.200 0.194 0.000 0.914 89 S CB 0.051 63.453 63.200 0.338 0.000 0.776 89 S HN 1.597 nan 8.310 nan 0.000 0.523 90 G N 1.415 110.291 108.800 0.128 0.000 2.143 90 G HA2 -0.208 3.752 3.960 0.000 0.000 0.248 90 G HA3 -0.208 3.752 3.960 0.000 0.000 0.248 90 G C 0.090 175.046 174.900 0.093 0.000 0.991 90 G CA -0.031 45.125 45.100 0.093 0.000 0.689 90 G HN 0.836 nan 8.290 nan 0.000 0.522 91 A N -0.271 122.633 122.820 0.139 0.000 2.347 91 A HA 0.690 5.010 4.320 0.000 0.000 0.287 91 A C 1.131 178.724 177.584 0.014 0.000 1.199 91 A CA 0.716 52.803 52.037 0.083 0.000 0.851 91 A CB 0.397 19.484 19.000 0.146 0.000 1.118 91 A HN 0.517 nan 8.150 nan 0.000 0.525 92 Q N 1.943 121.726 119.800 -0.028 0.000 2.089 92 Q HA 0.153 4.493 4.340 0.000 0.000 0.195 92 Q C -0.190 175.752 176.000 -0.097 0.000 0.963 92 Q CA 0.952 56.730 55.803 -0.041 0.000 0.834 92 Q CB 0.107 28.827 28.738 -0.030 0.000 0.906 92 Q HN 0.816 nan 8.270 nan 0.000 0.452 93 I N 0.912 121.396 120.570 -0.143 0.000 2.433 93 I HA 0.269 4.439 4.170 0.000 0.000 0.292 93 I C -0.905 175.013 176.117 -0.331 0.000 1.001 93 I CA -0.934 60.252 61.300 -0.191 0.000 1.119 93 I CB 2.213 40.130 38.000 -0.139 0.000 1.289 93 I HN -0.175 nan 8.210 nan 0.000 0.438 94 V N 5.222 124.880 119.914 -0.428 0.000 2.398 94 V HA 0.167 4.287 4.120 0.000 0.000 0.286 94 V C -0.179 175.672 176.094 -0.406 0.000 1.026 94 V CA -0.624 61.283 62.300 -0.656 0.000 0.868 94 V CB 1.669 32.842 31.823 -1.083 0.000 0.982 94 V HN 0.892 nan 8.190 nan 0.000 0.443 95 C N 5.763 124.872 119.300 -0.318 0.000 2.322 95 C HA 0.446 4.906 4.460 0.000 0.000 0.343 95 C C 0.491 175.422 174.990 -0.099 0.000 1.190 95 C CA -0.629 58.299 59.018 -0.149 0.000 1.704 95 C CB -0.609 27.084 27.740 -0.077 0.000 2.293 95 C HN 0.923 nan 8.230 nan 0.000 0.523 96 E N 3.663 123.838 120.200 -0.041 0.000 1.941 96 E HA 0.246 4.596 4.350 0.000 0.000 0.275 96 E C 0.383 177.074 176.600 0.151 0.000 1.113 96 E CA 0.052 56.512 56.400 0.099 0.000 0.878 96 E CB 0.227 30.044 29.700 0.194 0.000 1.070 96 E HN 0.747 nan 8.360 nan 0.000 0.399 97 S N 1.645 117.444 115.700 0.166 0.000 2.668 97 S HA 0.084 4.554 4.470 0.000 0.000 0.244 97 S C 0.823 175.511 174.600 0.147 0.000 1.140 97 S CA -0.043 58.245 58.200 0.147 0.000 1.134 97 S CB -0.058 63.218 63.200 0.128 0.000 0.954 97 S HN 0.435 nan 8.310 nan 0.000 0.490 98 T N -2.879 111.769 114.554 0.156 0.000 3.037 98 T HA 0.442 4.792 4.350 0.000 0.000 0.252 98 T C 1.745 176.451 174.700 0.010 0.000 1.073 98 T CA 0.739 62.900 62.100 0.101 0.000 1.091 98 T CB -0.387 68.529 68.868 0.079 0.000 0.935 98 T HN 1.336 nan 8.240 nan 0.000 0.488 99 G N 0.444 109.252 108.800 0.012 0.000 2.159 99 G HA2 -0.258 3.702 3.960 0.000 0.000 0.256 99 G HA3 -0.258 3.702 3.960 0.000 0.000 0.256 99 G C 0.696 175.546 174.900 -0.084 0.000 0.977 99 G CA 0.286 45.377 45.100 -0.015 0.000 0.652 99 G HN 0.670 nan 8.290 nan 0.000 0.531 100 V N -0.794 118.983 119.914 -0.228 0.000 3.645 100 V HA 0.390 4.510 4.120 0.000 0.000 0.275 100 V C 0.515 176.367 176.094 -0.404 0.000 1.356 100 V CA 0.582 62.649 62.300 -0.388 0.000 1.051 100 V CB -0.014 31.448 31.823 -0.602 0.000 0.828 100 V HN 0.251 nan 8.190 nan 0.000 0.441 101 F N 0.952 120.966 119.950 0.107 0.000 2.664 101 F HA 0.287 4.814 4.527 0.000 0.000 0.322 101 F C 1.510 177.367 175.800 0.095 0.000 1.324 101 F CA -0.670 57.391 58.000 0.100 0.000 1.154 101 F CB -0.115 38.962 39.000 0.128 0.000 1.236 101 F HN 0.021 nan 8.300 nan 0.000 0.532 102 T N -2.960 111.705 114.554 0.184 0.000 3.324 102 T HA 0.142 4.492 4.350 0.000 0.000 0.250 102 T C 0.598 175.366 174.700 0.113 0.000 1.059 102 T CA 0.124 62.302 62.100 0.130 0.000 0.951 102 T CB -0.777 68.136 68.868 0.075 0.000 1.030 102 T HN 0.304 nan 8.240 nan 0.000 0.576 103 T N -2.719 111.918 114.554 0.139 0.000 2.916 103 T HA 0.468 4.818 4.350 0.000 0.000 0.292 103 T C 0.733 175.500 174.700 0.111 0.000 1.055 103 T CA -0.919 61.244 62.100 0.106 0.000 1.009 103 T CB 2.455 71.381 68.868 0.096 0.000 1.118 103 T HN 0.069 nan 8.240 nan 0.000 0.497 104 E N 0.523 120.779 120.200 0.092 0.000 2.085 104 E HA -0.243 4.107 4.350 0.000 0.000 0.194 104 E C 1.705 178.354 176.600 0.081 0.000 0.994 104 E CA 1.586 58.044 56.400 0.096 0.000 0.801 104 E CB -0.014 29.747 29.700 0.102 0.000 0.743 104 E HN 0.884 nan 8.360 nan 0.000 0.453 105 E N 0.582 120.824 120.200 0.071 0.000 2.049 105 E HA -0.264 4.086 4.350 0.000 0.000 0.198 105 E C 1.982 178.600 176.600 0.031 0.000 1.007 105 E CA 1.743 58.173 56.400 0.051 0.000 0.809 105 E CB 0.073 29.804 29.700 0.053 0.000 0.749 105 E HN 0.141 nan 8.360 nan 0.000 0.450 106 K N -0.261 120.175 120.400 0.059 0.000 2.044 106 K HA -0.001 4.319 4.320 0.000 0.000 0.204 106 K C 2.209 178.759 176.600 -0.084 0.000 1.049 106 K CA 0.809 57.104 56.287 0.015 0.000 0.945 106 K CB -0.086 32.546 32.500 0.221 0.000 0.724 106 K HN 0.150 nan 8.250 nan 0.000 0.440 107 A N 1.693 124.554 122.820 0.069 0.000 1.933 107 A HA -0.170 4.150 4.320 0.000 0.000 0.218 107 A C 2.138 179.779 177.584 0.095 0.000 1.175 107 A CA 2.089 54.203 52.037 0.129 0.000 0.628 107 A CB -0.676 18.444 19.000 0.200 0.000 0.814 107 A HN 0.389 nan 8.150 nan 0.000 0.444 108 S N 0.063 115.798 115.700 0.057 0.000 2.474 108 S HA -0.029 4.441 4.470 0.000 0.000 0.235 108 S C 1.644 176.251 174.600 0.011 0.000 0.997 108 S CA 1.109 59.345 58.200 0.060 0.000 0.949 108 S CB -0.730 62.505 63.200 0.058 0.000 0.766 108 S HN 0.475 nan 8.310 nan 0.000 0.517 109 L N 0.833 121.996 121.223 -0.100 0.000 2.261 109 L HA -0.121 4.219 4.340 0.000 0.000 0.216 109 L C 2.666 179.466 176.870 -0.117 0.000 1.114 109 L CA 1.192 55.934 54.840 -0.164 0.000 0.777 109 L CB -0.795 41.074 42.059 -0.316 0.000 0.910 109 L HN 0.431 nan 8.230 nan 0.000 0.440 110 H N -0.102 118.994 119.070 0.043 0.000 2.491 110 H HA -0.046 4.510 4.556 0.000 0.000 0.290 110 H C 2.282 177.713 175.328 0.172 0.000 1.050 110 H CA 1.037 57.197 56.048 0.187 0.000 1.309 110 H CB 0.108 29.951 29.762 0.135 0.000 1.392 110 H HN 0.388 nan 8.280 nan 0.000 0.554 111 L N 0.326 121.659 121.223 0.184 0.000 2.217 111 L HA -0.130 4.210 4.340 0.000 0.000 0.211 111 L C 2.295 179.224 176.870 0.097 0.000 1.107 111 L CA 0.924 55.839 54.840 0.124 0.000 0.783 111 L CB -0.236 41.873 42.059 0.083 0.000 0.919 111 L HN 0.128 nan 8.230 nan 0.000 0.442 112 K N 0.391 120.831 120.400 0.066 0.000 2.148 112 K HA -0.073 4.247 4.320 0.000 0.000 0.204 112 K C 1.965 178.585 176.600 0.033 0.000 1.050 112 K CA 1.149 57.452 56.287 0.027 0.000 0.942 112 K CB -0.318 32.174 32.500 -0.013 0.000 0.724 112 K HN 0.359 nan 8.250 nan 0.000 0.446 113 G N -0.176 108.675 108.800 0.085 0.000 2.848 113 G HA2 0.077 4.037 3.960 0.000 0.000 0.208 113 G HA3 0.077 4.037 3.960 0.000 0.000 0.208 113 G C 0.849 175.818 174.900 0.114 0.000 1.152 113 G CA 0.508 45.643 45.100 0.058 0.000 0.789 113 G HN 0.417 nan 8.290 nan 0.000 0.531 114 G N -1.587 107.292 108.800 0.130 0.000 2.179 114 G HA2 0.142 4.102 3.960 0.000 0.000 0.220 114 G HA3 0.142 4.102 3.960 0.000 0.000 0.220 114 G C 0.514 175.496 174.900 0.136 0.000 0.990 114 G CA 0.139 45.307 45.100 0.112 0.000 0.646 114 G HN 1.268 nan 8.290 nan 0.000 0.517 115 A N 0.074 123.005 122.820 0.185 0.000 2.425 115 A HA 0.700 5.020 4.320 0.000 0.000 0.249 115 A C 1.191 178.802 177.584 0.045 0.000 1.084 115 A CA 1.015 53.099 52.037 0.078 0.000 0.781 115 A CB 0.414 19.396 19.000 -0.029 0.000 1.019 115 A HN 0.368 nan 8.150 nan 0.000 0.490 116 K N 0.374 120.779 120.400 0.009 0.000 2.276 116 K HA 0.110 4.430 4.320 0.000 0.000 0.198 116 K C -0.088 176.526 176.600 0.023 0.000 1.052 116 K CA 0.698 56.997 56.287 0.020 0.000 0.984 116 K CB 0.148 32.656 32.500 0.015 0.000 0.836 116 K HN 0.465 nan 8.250 nan 0.000 0.490 117 K N 1.044 121.436 120.400 -0.013 0.000 2.469 117 K HA 0.429 4.749 4.320 0.000 0.000 0.254 117 K C -1.125 175.441 176.600 -0.058 0.000 0.939 117 K CA -0.710 55.574 56.287 -0.005 0.000 0.812 117 K CB 2.780 35.273 32.500 -0.012 0.000 1.301 117 K HN -0.251 nan 8.250 nan 0.000 0.433 118 V N 3.063 122.967 119.914 -0.017 0.000 2.588 118 V HA 0.540 4.660 4.120 0.000 0.000 0.304 118 V C -0.328 175.755 176.094 -0.018 0.000 1.042 118 V CA -0.836 61.440 62.300 -0.041 0.000 0.877 118 V CB 1.963 33.813 31.823 0.045 0.000 0.996 118 V HN 0.597 nan 8.190 nan 0.000 0.425 119 I N 5.302 125.842 120.570 -0.051 0.000 2.411 119 I HA 0.457 4.627 4.170 0.000 0.000 0.284 119 I C -0.460 175.665 176.117 0.013 0.000 1.012 119 I CA -0.401 60.885 61.300 -0.023 0.000 1.119 119 I CB 1.779 39.742 38.000 -0.060 0.000 1.261 119 I HN 0.457 nan 8.210 nan 0.000 0.448 120 I N 5.356 125.959 120.570 0.055 0.000 2.396 120 I HA 0.032 4.202 4.170 0.000 0.000 0.289 120 I C 1.114 177.297 176.117 0.111 0.000 1.056 120 I CA 0.033 61.390 61.300 0.095 0.000 1.365 120 I CB 1.124 39.185 38.000 0.102 0.000 1.407 120 I HN 0.637 nan 8.210 nan 0.000 0.509 121 S N 5.304 121.089 115.700 0.141 0.000 3.122 121 S HA 0.606 5.076 4.470 0.000 0.000 0.249 121 S C 0.104 174.857 174.600 0.256 0.000 1.334 121 S CA -0.332 58.016 58.200 0.247 0.000 1.251 121 S CB -0.362 62.987 63.200 0.248 0.000 1.034 121 S HN 0.775 nan 8.310 nan 0.000 0.478 122 A N 1.163 124.094 122.820 0.184 0.000 2.522 122 A HA 0.706 5.026 4.320 0.000 0.000 0.291 122 A C -3.261 174.362 177.584 0.066 0.000 1.039 122 A CA -1.437 50.651 52.037 0.085 0.000 0.643 122 A CB 0.299 19.322 19.000 0.038 0.000 1.310 122 A HN 0.278 nan 8.150 nan 0.000 0.436 123 P HA 0.344 nan 4.420 nan 0.000 0.271 123 P C -2.673 174.635 177.300 0.014 0.000 1.216 123 P CA -0.780 62.327 63.100 0.012 0.000 0.776 123 P CB 0.190 31.889 31.700 -0.003 0.000 0.881 124 P HA 0.222 nan 4.420 nan 0.000 0.277 124 P C 0.350 177.658 177.300 0.012 0.000 1.240 124 P CA -0.279 62.829 63.100 0.014 0.000 0.798 124 P CB 1.357 33.057 31.700 -0.000 0.000 0.979 125 K N 0.271 120.686 120.400 0.025 0.000 2.365 125 K HA 0.005 4.325 4.320 0.000 0.000 0.197 125 K C 0.978 177.591 176.600 0.021 0.000 1.042 125 K CA 0.783 57.084 56.287 0.022 0.000 0.987 125 K CB 0.076 32.595 32.500 0.031 0.000 0.779 125 K HN 0.637 nan 8.250 nan 0.000 0.484 126 D N -1.268 119.146 120.400 0.023 0.000 2.668 126 D HA 0.045 4.685 4.640 0.000 0.000 0.249 126 D C 0.211 176.516 176.300 0.008 0.000 1.150 126 D CA -0.606 53.408 54.000 0.023 0.000 1.090 126 D CB -0.018 40.804 40.800 0.038 0.000 1.244 126 D HN -0.290 nan 8.370 nan 0.000 0.636 127 N N -0.679 118.030 118.700 0.015 0.000 2.501 127 N HA 0.062 4.802 4.740 0.000 0.000 0.195 127 N C -0.016 175.478 175.510 -0.027 0.000 1.213 127 N CA -0.003 53.047 53.050 0.001 0.000 0.864 127 N CB 0.030 38.533 38.487 0.026 0.000 0.999 127 N HN 0.188 nan 8.380 nan 0.000 0.454 128 V N 4.031 123.929 119.914 -0.027 0.000 2.644 128 V HA -0.017 4.103 4.120 0.000 0.000 0.305 128 V C -1.629 174.346 176.094 -0.198 0.000 1.053 128 V CA -0.716 61.540 62.300 -0.074 0.000 1.186 128 V CB 0.319 32.127 31.823 -0.025 0.000 0.895 128 V HN 0.163 nan 8.190 nan 0.000 0.490 129 P HA 0.166 nan 4.420 nan 0.000 0.271 129 P C -0.729 176.187 177.300 -0.641 0.000 1.216 129 P CA -0.119 62.629 63.100 -0.586 0.000 0.776 129 P CB 0.712 31.860 31.700 -0.920 0.000 0.881 130 M N 2.958 122.172 119.600 -0.644 0.000 2.404 130 M HA 0.402 4.882 4.480 0.000 0.000 0.338 130 M C -0.802 175.066 176.300 -0.720 0.000 1.150 130 M CA -0.526 54.479 55.300 -0.493 0.000 1.016 130 M CB 1.325 33.784 32.600 -0.234 0.000 1.672 130 M HN 0.287 nan 8.290 nan 0.000 0.448 131 Y N 0.829 121.100 120.300 -0.049 0.000 2.442 131 Y HA 0.577 5.127 4.550 -0.000 0.000 0.344 131 Y C -0.542 175.325 175.900 -0.055 0.000 0.976 131 Y CA -1.066 57.004 58.100 -0.050 0.000 1.040 131 Y CB 1.796 40.222 38.460 -0.057 0.000 1.228 131 Y HN 0.297 nan 8.280 nan 0.000 0.451 132 V N 5.053 125.024 119.914 0.095 0.000 2.350 132 V HA 0.269 4.389 4.120 0.000 0.000 0.285 132 V C -0.155 175.935 176.094 -0.006 0.000 1.014 132 V CA -1.054 61.264 62.300 0.029 0.000 0.831 132 V CB 1.095 32.926 31.823 0.014 0.000 1.000 132 V HN 0.704 nan 8.190 nan 0.000 0.433 133 M N 3.368 122.942 119.600 -0.043 0.000 2.261 133 M HA 0.163 4.643 4.480 0.000 0.000 0.350 133 M C 1.492 177.755 176.300 -0.062 0.000 1.343 133 M CA 1.479 56.723 55.300 -0.092 0.000 1.003 133 M CB -0.703 31.840 32.600 -0.095 0.000 1.848 133 M HN 1.070 nan 8.290 nan 0.000 0.456 134 G N 2.616 111.366 108.800 -0.084 0.000 2.199 134 G HA2 -0.200 3.760 3.960 0.000 0.000 0.254 134 G HA3 -0.200 3.760 3.960 0.000 0.000 0.254 134 G C 0.535 175.413 174.900 -0.037 0.000 0.982 134 G CA 0.328 45.398 45.100 -0.050 0.000 0.632 134 G HN 0.556 nan 8.290 nan 0.000 0.529 135 V N 0.263 120.158 119.914 -0.031 0.000 3.058 135 V HA 0.253 4.373 4.120 0.000 0.000 0.233 135 V C 1.397 177.492 176.094 0.002 0.000 1.255 135 V CA 1.673 63.964 62.300 -0.015 0.000 1.267 135 V CB 0.478 32.296 31.823 -0.009 0.000 1.049 135 V HN 0.739 nan 8.190 nan 0.000 0.486 136 N N 0.137 118.852 118.700 0.025 0.000 2.162 136 N HA -0.042 4.698 4.740 0.000 0.000 0.232 136 N C 0.764 176.351 175.510 0.128 0.000 1.361 136 N CA 0.473 53.570 53.050 0.079 0.000 0.786 136 N CB -1.001 37.552 38.487 0.110 0.000 1.290 136 N HN 0.495 nan 8.380 nan 0.000 0.505 137 N N 1.106 119.800 118.700 -0.010 0.000 2.289 137 N HA -0.165 4.575 4.740 0.000 0.000 0.184 137 N C 1.123 176.504 175.510 -0.215 0.000 1.016 137 N CA 1.938 54.887 53.050 -0.169 0.000 0.872 137 N CB -0.788 37.455 38.487 -0.406 0.000 0.973 137 N HN 0.321 nan 8.380 nan 0.000 0.433 138 T N -1.984 112.497 114.554 -0.122 0.000 3.051 138 T HA 0.018 4.368 4.350 0.000 0.000 0.269 138 T C 1.395 176.163 174.700 0.114 0.000 1.127 138 T CA 0.662 62.796 62.100 0.056 0.000 1.107 138 T CB -0.221 68.675 68.868 0.047 0.000 0.898 138 T HN 0.286 nan 8.240 nan 0.000 0.517 139 E N 0.065 120.329 120.200 0.107 0.000 2.427 139 E HA 0.049 4.399 4.350 0.000 0.000 0.196 139 E C -0.034 176.672 176.600 0.178 0.000 1.028 139 E CA -0.253 56.250 56.400 0.172 0.000 0.864 139 E CB -0.113 29.745 29.700 0.264 0.000 0.813 139 E HN 0.706 nan 8.360 nan 0.000 0.514 140 Y N 2.058 122.250 120.300 -0.180 0.000 2.717 140 Y HA -0.055 4.495 4.550 -0.000 0.000 0.330 140 Y C -0.256 175.668 175.900 0.040 0.000 1.217 140 Y CA -0.278 57.644 58.100 -0.295 0.000 1.506 140 Y CB 0.393 38.572 38.460 -0.468 0.000 1.268 140 Y HN -0.218 nan 8.280 nan 0.000 0.561 141 D N 9.149 129.327 120.400 -0.371 0.000 2.453 141 D HA 0.236 4.876 4.640 0.000 0.000 0.238 141 D C -2.022 173.862 176.300 -0.693 0.000 1.088 141 D CA -2.161 51.573 54.000 -0.443 0.000 0.854 141 D CB 1.869 42.587 40.800 -0.136 0.000 1.076 141 D HN 0.391 nan 8.370 nan 0.000 0.533 142 P HA -0.123 nan 4.420 nan 0.000 0.222 142 P C 1.044 178.230 177.300 -0.189 0.000 1.147 142 P CA 0.674 63.502 63.100 -0.455 0.000 0.790 142 P CB 0.292 31.825 31.700 -0.279 0.000 0.780 143 S N -1.010 114.560 115.700 -0.217 0.000 2.528 143 S HA 0.096 4.566 4.470 0.000 0.000 0.219 143 S C 1.670 176.146 174.600 -0.207 0.000 0.985 143 S CA 0.237 58.340 58.200 -0.161 0.000 0.914 143 S CB -0.435 62.680 63.200 -0.142 0.000 0.776 143 S HN 0.191 nan 8.310 nan 0.000 0.526 144 K N -0.419 119.779 120.400 -0.336 0.000 2.370 144 K HA 0.337 4.657 4.320 0.000 0.000 0.194 144 K C -0.925 175.231 176.600 -0.740 0.000 1.070 144 K CA 0.180 56.099 56.287 -0.612 0.000 0.998 144 K CB 0.444 32.383 32.500 -0.936 0.000 0.911 144 K HN 0.339 nan 8.250 nan 0.000 0.533 145 F N 0.310 120.304 119.950 0.073 0.000 2.556 145 F HA 0.367 4.894 4.527 -0.000 0.000 0.314 145 F C 0.565 176.479 175.800 0.191 0.000 1.106 145 F CA -1.144 56.953 58.000 0.162 0.000 0.911 145 F CB 1.365 40.532 39.000 0.278 0.000 1.190 145 F HN -0.208 nan 8.300 nan 0.000 0.448 146 N N 0.662 119.564 118.700 0.337 0.000 2.181 146 N HA 0.191 4.931 4.740 0.000 0.000 0.207 146 N C -0.923 174.706 175.510 0.198 0.000 1.182 146 N CA 0.459 53.644 53.050 0.225 0.000 0.893 146 N CB 1.851 40.424 38.487 0.143 0.000 1.032 146 N HN 0.210 nan 8.380 nan 0.000 0.513 147 V N 3.069 123.125 119.914 0.237 0.000 2.482 147 V HA 0.529 4.649 4.120 0.000 0.000 0.295 147 V C -0.140 176.040 176.094 0.143 0.000 1.026 147 V CA -0.889 61.509 62.300 0.163 0.000 0.856 147 V CB 2.014 33.925 31.823 0.146 0.000 1.001 147 V HN 0.060 nan 8.190 nan 0.000 0.424 148 I N 1.232 121.860 120.570 0.097 0.000 3.145 148 I HA 0.916 5.086 4.170 0.000 0.000 0.313 148 I C -0.546 175.591 176.117 0.033 0.000 1.122 148 I CA -0.636 60.704 61.300 0.067 0.000 0.987 148 I CB 2.549 40.665 38.000 0.193 0.000 1.236 148 I HN 0.507 nan 8.210 nan 0.000 0.453 149 S N 1.374 117.068 115.700 -0.009 0.000 2.513 149 S HA 0.396 4.866 4.470 0.000 0.000 0.299 149 S C -0.127 174.484 174.600 0.018 0.000 1.087 149 S CA -0.595 57.607 58.200 0.004 0.000 1.012 149 S CB 1.384 64.570 63.200 -0.023 0.000 1.044 149 S HN 0.775 nan 8.310 nan 0.000 0.485 150 N N 2.804 121.537 118.700 0.054 0.000 2.313 150 N HA 0.408 5.148 4.740 0.000 0.000 0.207 150 N C 0.717 176.318 175.510 0.153 0.000 1.141 150 N CA 0.795 53.872 53.050 0.044 0.000 0.830 150 N CB -0.202 38.231 38.487 -0.090 0.000 1.008 150 N HN 0.947 nan 8.380 nan 0.000 0.481 151 A N -0.663 122.231 122.820 0.124 0.000 5.581 151 A HA -0.213 4.107 4.320 0.000 0.000 0.286 151 A C 0.309 178.007 177.584 0.190 0.000 2.048 151 A CA 0.975 53.080 52.037 0.114 0.000 0.715 151 A CB -2.106 16.937 19.000 0.072 0.000 1.192 151 A HN 0.830 nan 8.150 nan 0.000 0.364 152 S N -1.998 113.773 115.700 0.118 0.000 2.671 152 S HA 0.549 5.019 4.470 0.000 0.000 0.299 152 S C 1.185 175.752 174.600 -0.056 0.000 1.116 152 S CA 0.296 58.441 58.200 -0.092 0.000 0.912 152 S CB 1.062 64.209 63.200 -0.089 0.000 1.130 152 S HN 2.422 nan 8.310 nan 0.000 0.501 153 C N -0.122 119.000 119.300 -0.297 0.000 2.440 153 C HA 0.023 4.483 4.460 0.000 0.000 0.278 153 C C 2.440 177.440 174.990 0.016 0.000 1.295 153 C CA 1.353 60.380 59.018 0.016 0.000 1.738 153 C CB -2.213 25.549 27.740 0.037 0.000 1.987 153 C HN 0.891 nan 8.230 nan 0.000 0.492 154 T N 1.397 115.968 114.554 0.028 0.000 2.737 154 T HA -0.118 4.232 4.350 0.000 0.000 0.265 154 T C 1.886 176.486 174.700 -0.168 0.000 1.038 154 T CA 2.390 64.445 62.100 -0.075 0.000 1.144 154 T CB -0.755 68.209 68.868 0.159 0.000 0.866 154 T HN 0.677 nan 8.240 nan 0.000 0.434 155 T N 2.418 116.935 114.554 -0.063 0.000 2.788 155 T HA -0.080 4.270 4.350 0.000 0.000 0.268 155 T C 1.931 176.599 174.700 -0.053 0.000 1.044 155 T CA 0.795 62.866 62.100 -0.049 0.000 1.139 155 T CB -0.322 68.540 68.868 -0.010 0.000 0.867 155 T HN 0.355 nan 8.240 nan 0.000 0.454 156 N N 0.266 118.955 118.700 -0.019 0.000 2.453 156 N HA -0.056 4.684 4.740 0.000 0.000 0.183 156 N C 1.988 177.453 175.510 -0.074 0.000 1.041 156 N CA 0.576 53.629 53.050 0.005 0.000 0.900 156 N CB -0.166 38.394 38.487 0.121 0.000 0.961 156 N HN 0.412 nan 8.380 nan 0.000 0.443 157 C N -0.187 118.973 119.300 -0.233 0.000 2.524 157 C HA 0.172 4.632 4.460 0.000 0.000 0.284 157 C C 2.510 177.381 174.990 -0.199 0.000 1.346 157 C CA -0.099 58.730 59.018 -0.316 0.000 1.739 157 C CB -0.934 26.274 27.740 -0.887 0.000 2.119 157 C HN 0.307 nan 8.230 nan 0.000 0.501 158 L N 2.003 123.114 121.223 -0.186 0.000 2.131 158 L HA 0.278 4.618 4.340 0.000 0.000 0.206 158 L C 2.622 179.448 176.870 -0.073 0.000 1.087 158 L CA 2.246 57.019 54.840 -0.113 0.000 0.767 158 L CB -0.961 41.039 42.059 -0.099 0.000 0.917 158 L HN 0.351 nan 8.230 nan 0.000 0.441 159 A N 1.165 123.947 122.820 -0.063 0.000 1.859 159 A HA -0.138 4.182 4.320 0.000 0.000 0.217 159 A C 0.029 177.588 177.584 -0.041 0.000 1.198 159 A CA 2.167 54.178 52.037 -0.043 0.000 0.629 159 A CB -2.282 16.700 19.000 -0.031 0.000 0.830 159 A HN 0.494 nan 8.150 nan 0.000 0.446 160 P HA -0.149 nan 4.420 nan 0.000 0.215 160 P C 1.733 178.998 177.300 -0.057 0.000 1.153 160 P CA 1.330 64.407 63.100 -0.038 0.000 0.853 160 P CB -0.180 31.508 31.700 -0.020 0.000 0.788 161 L N 0.329 121.512 121.223 -0.066 0.000 2.027 161 L HA -0.034 4.306 4.340 0.000 0.000 0.206 161 L C 2.579 179.399 176.870 -0.083 0.000 1.074 161 L CA 2.222 57.005 54.840 -0.097 0.000 0.745 161 L CB -1.630 40.378 42.059 -0.086 0.000 0.898 161 L HN -0.086 nan 8.230 nan 0.000 0.433 162 A N -0.395 122.390 122.820 -0.058 0.000 1.940 162 A HA -0.284 4.036 4.320 0.000 0.000 0.219 162 A C 2.453 180.014 177.584 -0.038 0.000 1.176 162 A CA 2.060 54.074 52.037 -0.039 0.000 0.631 162 A CB -0.695 18.286 19.000 -0.032 0.000 0.814 162 A HN 0.562 nan 8.150 nan 0.000 0.446 163 K N -0.134 120.239 120.400 -0.045 0.000 2.026 163 K HA -0.122 4.198 4.320 0.000 0.000 0.208 163 K C 1.801 178.363 176.600 -0.063 0.000 1.048 163 K CA 1.786 58.045 56.287 -0.046 0.000 0.929 163 K CB -0.363 32.111 32.500 -0.042 0.000 0.713 163 K HN 0.500 nan 8.250 nan 0.000 0.439 164 I N 1.245 121.768 120.570 -0.078 0.000 2.179 164 I HA -0.283 3.887 4.170 0.000 0.000 0.242 164 I C 2.160 178.215 176.117 -0.103 0.000 1.088 164 I CA 0.784 62.022 61.300 -0.104 0.000 1.357 164 I CB -0.287 37.640 38.000 -0.121 0.000 1.051 164 I HN 0.202 nan 8.210 nan 0.000 0.409 165 I N 0.797 121.343 120.570 -0.040 0.000 2.252 165 I HA -0.253 3.917 4.170 0.000 0.000 0.245 165 I C 2.315 178.461 176.117 0.049 0.000 1.102 165 I CA 1.602 62.951 61.300 0.081 0.000 1.385 165 I CB -1.666 36.387 38.000 0.087 0.000 1.064 165 I HN 0.329 nan 8.210 nan 0.000 0.414 166 N N 1.318 120.018 118.700 -0.000 0.000 2.120 166 N HA -0.188 4.552 4.740 0.000 0.000 0.188 166 N C 1.425 176.903 175.510 -0.054 0.000 1.024 166 N CA 1.555 54.601 53.050 -0.006 0.000 0.852 166 N CB -0.005 38.475 38.487 -0.011 0.000 1.003 166 N HN 0.217 nan 8.380 nan 0.000 0.424 167 D N 0.096 120.438 120.400 -0.096 0.000 2.084 167 D HA -0.105 4.535 4.640 0.000 0.000 0.196 167 D C 1.787 177.953 176.300 -0.223 0.000 0.985 167 D CA 0.956 54.878 54.000 -0.130 0.000 0.826 167 D CB -0.094 40.631 40.800 -0.125 0.000 0.978 167 D HN 0.213 nan 8.370 nan 0.000 0.456 168 K N -0.166 119.999 120.400 -0.391 0.000 2.057 168 K HA -0.048 4.272 4.320 0.000 0.000 0.206 168 K C 1.779 177.826 176.600 -0.922 0.000 1.050 168 K CA 0.906 56.716 56.287 -0.794 0.000 0.935 168 K CB -0.207 31.507 32.500 -1.310 0.000 0.715 168 K HN 0.267 nan 8.250 nan 0.000 0.439 169 F N -0.911 119.025 119.950 -0.023 0.000 2.789 169 F HA 0.321 4.848 4.527 0.000 0.000 0.320 169 F C 0.650 176.446 175.800 -0.007 0.000 1.079 169 F CA -0.093 57.900 58.000 -0.012 0.000 1.205 169 F CB 0.240 39.236 39.000 -0.008 0.000 1.046 169 F HN 0.047 nan 8.300 nan 0.000 0.586 170 G N 2.449 111.306 108.800 0.096 0.000 3.396 170 G HA2 -0.221 3.739 3.960 0.000 0.000 0.682 170 G HA3 -0.221 3.739 3.960 0.000 0.000 0.682 170 G C -0.635 174.317 174.900 0.087 0.000 0.924 170 G CA -0.824 44.315 45.100 0.065 0.000 0.770 170 G HN 0.227 nan 8.290 nan 0.000 0.484 171 I N 3.340 123.946 120.570 0.059 0.000 2.301 171 I HA 0.120 4.290 4.170 0.000 0.000 0.292 171 I C 1.793 177.937 176.117 0.045 0.000 1.046 171 I CA -0.825 60.510 61.300 0.057 0.000 1.282 171 I CB 1.186 39.210 38.000 0.040 0.000 1.409 171 I HN 0.344 nan 8.210 nan 0.000 0.484 172 V N 5.792 125.737 119.914 0.051 0.000 2.323 172 V HA -0.114 4.006 4.120 0.000 0.000 0.244 172 V C 0.642 176.756 176.094 0.033 0.000 1.041 172 V CA 1.464 63.787 62.300 0.038 0.000 1.025 172 V CB -0.654 31.192 31.823 0.038 0.000 0.656 172 V HN 0.912 nan 8.190 nan 0.000 0.451 173 E N -1.364 118.864 120.200 0.046 0.000 2.380 173 E HA 0.614 4.963 4.350 0.000 0.000 0.281 173 E C -0.613 176.023 176.600 0.060 0.000 0.999 173 E CA -0.520 55.906 56.400 0.042 0.000 0.800 173 E CB 1.850 31.571 29.700 0.035 0.000 1.228 173 E HN 0.172 nan 8.360 nan 0.000 0.436 174 G N 1.328 110.155 108.800 0.044 0.000 2.706 174 G HA2 0.616 4.576 3.960 0.000 0.000 0.297 174 G HA3 0.616 4.576 3.960 0.000 0.000 0.297 174 G C -1.509 173.407 174.900 0.027 0.000 1.403 174 G CA -0.838 44.288 45.100 0.042 0.000 0.954 174 G HN 0.346 nan 8.290 nan 0.000 0.500 175 L N 1.928 123.165 121.223 0.024 0.000 2.385 175 L HA 0.646 4.986 4.340 0.000 0.000 0.273 175 L C -0.091 176.771 176.870 -0.013 0.000 0.990 175 L CA -0.704 54.141 54.840 0.009 0.000 0.821 175 L CB 2.319 44.392 42.059 0.024 0.000 1.279 175 L HN 0.503 nan 8.230 nan 0.000 0.412 176 M N 2.353 121.939 119.600 -0.024 0.000 2.528 176 M HA 0.583 5.063 4.480 0.000 0.000 0.321 176 M C -1.404 174.865 176.300 -0.052 0.000 1.153 176 M CA -0.084 55.192 55.300 -0.041 0.000 0.951 176 M CB 2.303 34.877 32.600 -0.043 0.000 1.705 176 M HN 0.503 nan 8.290 nan 0.000 0.451 177 T N 2.288 116.802 114.554 -0.067 0.000 2.879 177 T HA 0.373 4.723 4.350 0.000 0.000 0.290 177 T C -0.979 173.658 174.700 -0.105 0.000 0.993 177 T CA -0.347 61.703 62.100 -0.083 0.000 0.975 177 T CB 1.577 70.401 68.868 -0.074 0.000 0.981 177 T HN 0.719 nan 8.240 nan 0.000 0.439 178 T N 2.787 117.251 114.554 -0.150 0.000 2.797 178 T HA 0.541 4.891 4.350 0.000 0.000 0.279 178 T C -0.455 174.102 174.700 -0.238 0.000 0.991 178 T CA -0.463 61.534 62.100 -0.173 0.000 0.979 178 T CB 0.574 69.321 68.868 -0.203 0.000 0.943 178 T HN 0.322 nan 8.240 nan 0.000 0.444 179 V N 7.068 126.897 119.914 -0.141 0.000 2.368 179 V HA 0.309 4.429 4.120 0.000 0.000 0.266 179 V C 0.237 176.324 176.094 -0.011 0.000 1.045 179 V CA -0.547 61.697 62.300 -0.093 0.000 0.899 179 V CB -0.034 31.741 31.823 -0.079 0.000 1.006 179 V HN 0.904 nan 8.190 nan 0.000 0.470 180 H N 2.584 121.640 119.070 -0.023 0.000 2.473 180 H HA 0.408 4.964 4.556 0.000 0.000 0.327 180 H C 0.649 175.956 175.328 -0.035 0.000 1.105 180 H CA -0.480 55.546 56.048 -0.037 0.000 1.280 180 H CB 1.451 31.208 29.762 -0.008 0.000 1.450 180 H HN 0.762 nan 8.280 nan 0.000 0.492 181 S N 2.497 118.234 115.700 0.061 0.000 2.624 181 S HA 0.001 4.471 4.470 0.000 0.000 0.263 181 S C 1.351 175.950 174.600 -0.001 0.000 1.287 181 S CA -0.789 57.422 58.200 0.017 0.000 0.990 181 S CB 0.660 63.852 63.200 -0.014 0.000 0.950 181 S HN 0.623 nan 8.310 nan 0.000 0.561 182 L N -0.968 120.253 121.223 -0.003 0.000 2.456 182 L HA 0.119 4.459 4.340 0.000 0.000 0.224 182 L C 1.926 178.776 176.870 -0.032 0.000 1.148 182 L CA 1.516 56.351 54.840 -0.009 0.000 0.825 182 L CB -1.953 40.105 42.059 -0.000 0.000 0.937 182 L HN 0.886 nan 8.230 nan 0.000 0.450 183 T N -3.195 111.331 114.554 -0.047 0.000 3.065 183 T HA 0.515 4.865 4.350 0.000 0.000 0.252 183 T C 1.078 175.719 174.700 -0.099 0.000 1.099 183 T CA 0.139 62.208 62.100 -0.051 0.000 1.063 183 T CB -0.298 68.556 68.868 -0.024 0.000 0.948 183 T HN 0.445 nan 8.240 nan 0.000 0.506 199 W N 3.117 124.418 121.300 0.001 0.000 2.358 199 W HA 0.007 4.667 4.660 -0.000 0.000 0.303 199 W C 1.995 178.515 176.519 0.002 0.000 1.208 199 W CA 0.636 57.981 57.345 0.001 0.000 1.274 199 W CB -0.693 28.767 29.460 0.001 0.000 1.138 199 W HN 0.511 nan 8.180 nan 0.000 0.515 200 R N 0.193 120.831 120.500 0.231 0.000 2.081 200 R HA -0.086 4.254 4.340 0.000 0.000 0.235 200 R C 2.349 178.707 176.300 0.097 0.000 1.131 200 R CA 1.659 57.839 56.100 0.132 0.000 0.960 200 R CB -1.156 29.197 30.300 0.089 0.000 0.856 200 R HN 0.085 nan 8.270 nan 0.000 0.436 201 A N 1.024 123.901 122.820 0.094 0.000 1.986 201 A HA -0.128 4.192 4.320 0.000 0.000 0.220 201 A C 2.266 179.886 177.584 0.061 0.000 1.171 201 A CA 1.836 53.915 52.037 0.070 0.000 0.640 201 A CB -0.907 18.132 19.000 0.065 0.000 0.811 201 A HN 0.491 nan 8.150 nan 0.000 0.451 202 G N -1.209 107.635 108.800 0.073 0.000 2.920 202 G HA2 0.104 4.064 3.960 0.000 0.000 0.208 202 G HA3 0.104 4.064 3.960 0.000 0.000 0.208 202 G C 0.794 175.710 174.900 0.027 0.000 1.159 202 G CA -0.422 44.705 45.100 0.045 0.000 0.784 202 G HN 0.288 nan 8.290 nan 0.000 0.535 203 R N -0.257 120.265 120.500 0.035 0.000 2.679 203 R HA 0.111 4.451 4.340 0.000 0.000 0.269 203 R C 0.243 176.553 176.300 0.017 0.000 1.076 203 R CA -0.845 55.268 56.100 0.022 0.000 1.160 203 R CB 0.157 30.476 30.300 0.031 0.000 1.054 203 R HN 0.057 nan 8.270 nan 0.000 0.507 204 C N 2.411 121.716 119.300 0.010 0.000 2.409 204 C HA 0.006 4.466 4.460 0.000 0.000 0.399 204 C C 1.996 176.994 174.990 0.013 0.000 1.505 204 C CA 0.225 59.248 59.018 0.009 0.000 1.435 204 C CB -1.584 26.159 27.740 0.005 0.000 2.462 204 C HN 0.782 nan 8.230 nan 0.000 0.619 205 A N 5.176 128.005 122.820 0.014 0.000 1.855 205 A HA 0.091 4.411 4.320 0.000 0.000 0.215 205 A C 2.198 179.791 177.584 0.015 0.000 1.191 205 A CA 1.669 53.715 52.037 0.016 0.000 0.613 205 A CB -1.126 17.883 19.000 0.015 0.000 0.829 205 A HN 1.303 nan 8.150 nan 0.000 0.442 206 G N -1.354 107.453 108.800 0.011 0.000 2.990 206 G HA2 0.021 3.981 3.960 0.000 0.000 0.206 206 G HA3 0.021 3.981 3.960 0.000 0.000 0.206 206 G C 0.797 175.703 174.900 0.010 0.000 1.169 206 G CA 0.974 46.080 45.100 0.010 0.000 0.819 206 G HN 0.523 nan 8.290 nan 0.000 0.517 207 N N -0.737 117.970 118.700 0.011 0.000 2.118 207 N HA 0.066 4.806 4.740 0.000 0.000 0.226 207 N C -0.292 175.225 175.510 0.012 0.000 1.305 207 N CA -0.315 52.741 53.050 0.010 0.000 0.890 207 N CB 0.561 39.052 38.487 0.007 0.000 1.118 207 N HN 0.044 nan 8.380 nan 0.000 0.511 208 N N 0.055 118.764 118.700 0.015 0.000 2.312 208 N HA 0.413 5.153 4.740 0.000 0.000 0.296 208 N C -1.092 174.429 175.510 0.019 0.000 1.193 208 N CA -0.416 52.644 53.050 0.016 0.000 0.773 208 N CB 2.118 40.616 38.487 0.019 0.000 1.435 208 N HN -0.050 nan 8.380 nan 0.000 0.484 209 I N 2.097 122.678 120.570 0.017 0.000 2.321 209 I HA 0.387 4.557 4.170 0.000 0.000 0.291 209 I C -0.265 175.863 176.117 0.019 0.000 0.998 209 I CA -0.400 60.910 61.300 0.016 0.000 1.227 209 I CB 0.823 38.830 38.000 0.011 0.000 1.368 209 I HN 0.243 nan 8.210 nan 0.000 0.466 210 I N 8.445 129.028 120.570 0.023 0.000 2.411 210 I HA 0.332 4.502 4.170 0.000 0.000 0.284 210 I C -2.422 173.709 176.117 0.023 0.000 1.012 210 I CA -2.049 59.268 61.300 0.027 0.000 1.119 210 I CB 1.722 39.744 38.000 0.036 0.000 1.261 210 I HN 0.207 nan 8.210 nan 0.000 0.448 211 P HA 0.237 nan 4.420 nan 0.000 0.268 211 P C -0.623 176.684 177.300 0.013 0.000 1.205 211 P CA 0.078 63.182 63.100 0.007 0.000 0.771 211 P CB 0.953 32.656 31.700 0.005 0.000 0.858 212 A N 1.952 124.775 122.820 0.005 0.000 2.588 212 A HA 0.711 5.031 4.320 0.000 0.000 0.290 212 A C -0.633 176.953 177.584 0.003 0.000 1.136 212 A CA -0.396 51.651 52.037 0.016 0.000 0.681 212 A CB 0.882 19.909 19.000 0.045 0.000 1.282 212 A HN 0.351 nan 8.150 nan 0.000 0.421 213 S N -0.619 115.089 115.700 0.013 0.000 2.713 213 S HA 0.867 5.337 4.470 0.000 0.000 0.283 213 S C -0.255 174.358 174.600 0.022 0.000 1.161 213 S CA -0.005 58.199 58.200 0.005 0.000 0.999 213 S CB 1.469 64.669 63.200 0.000 0.000 1.039 213 S HN 1.331 nan 8.310 nan 0.000 0.548 214 T N -0.589 113.972 114.554 0.012 0.000 3.486 214 T HA 0.454 4.804 4.350 0.000 0.000 0.375 214 T C 0.121 174.825 174.700 0.007 0.000 1.459 214 T CA -0.251 61.864 62.100 0.026 0.000 1.151 214 T CB 0.573 69.460 68.868 0.033 0.000 1.336 214 T HN 0.672 nan 8.240 nan 0.000 0.477 215 G N 1.730 110.534 108.800 0.008 0.000 3.371 215 G HA2 0.470 4.430 3.960 0.000 0.000 0.248 215 G HA3 0.470 4.430 3.960 0.000 0.000 0.248 215 G C 1.425 176.321 174.900 -0.007 0.000 1.161 215 G CA 0.612 45.710 45.100 -0.003 0.000 0.796 215 G HN 1.044 nan 8.290 nan 0.000 0.539 216 A N 1.517 124.335 122.820 -0.004 0.000 1.859 216 A HA 0.097 4.417 4.320 0.000 0.000 0.217 216 A C 2.824 180.395 177.584 -0.022 0.000 1.198 216 A CA 2.383 54.412 52.037 -0.013 0.000 0.629 216 A CB -0.920 18.072 19.000 -0.014 0.000 0.830 216 A HN 0.846 nan 8.150 nan 0.000 0.446 217 A N -0.431 122.376 122.820 -0.022 0.000 1.903 217 A HA -0.238 4.082 4.320 0.000 0.000 0.219 217 A C 2.066 179.639 177.584 -0.019 0.000 1.191 217 A CA 2.190 54.214 52.037 -0.022 0.000 0.638 217 A CB -0.428 18.560 19.000 -0.019 0.000 0.823 217 A HN 0.429 nan 8.150 nan 0.000 0.451 218 K N -0.264 120.126 120.400 -0.017 0.000 2.155 218 K HA 0.068 4.388 4.320 0.000 0.000 0.203 218 K C 2.197 178.785 176.600 -0.021 0.000 1.052 218 K CA 1.218 57.496 56.287 -0.016 0.000 0.948 218 K CB -0.896 31.596 32.500 -0.014 0.000 0.728 218 K HN 0.471 nan 8.250 nan 0.000 0.448 219 A N 1.218 124.025 122.820 -0.023 0.000 1.933 219 A HA -0.095 4.225 4.320 0.000 0.000 0.218 219 A C 2.449 180.014 177.584 -0.032 0.000 1.175 219 A CA 1.310 53.330 52.037 -0.029 0.000 0.628 219 A CB -0.585 18.400 19.000 -0.025 0.000 0.814 219 A HN 0.055 nan 8.150 nan 0.000 0.444 220 V N -0.213 119.685 119.914 -0.028 0.000 2.626 220 V HA -0.141 3.979 4.120 0.000 0.000 0.252 220 V C 2.617 178.697 176.094 -0.024 0.000 1.067 220 V CA 1.730 64.014 62.300 -0.027 0.000 1.081 220 V CB -1.031 30.775 31.823 -0.028 0.000 0.686 220 V HN 0.623 nan 8.190 nan 0.000 0.468 221 G N -0.843 107.945 108.800 -0.021 0.000 2.598 221 G HA2 -0.135 3.825 3.960 0.000 0.000 0.215 221 G HA3 -0.135 3.825 3.960 0.000 0.000 0.215 221 G C 1.616 176.504 174.900 -0.019 0.000 1.131 221 G CA 0.293 45.383 45.100 -0.017 0.000 0.785 221 G HN 0.468 nan 8.290 nan 0.000 0.539 222 K N -0.418 119.965 120.400 -0.028 0.000 2.244 222 K HA 0.167 4.487 4.320 0.000 0.000 0.200 222 K C 2.363 178.938 176.600 -0.042 0.000 1.052 222 K CA 0.145 56.410 56.287 -0.036 0.000 0.980 222 K CB 0.265 32.734 32.500 -0.051 0.000 0.838 222 K HN 0.148 nan 8.250 nan 0.000 0.481 223 V N 1.596 121.484 119.914 -0.043 0.000 2.548 223 V HA -0.050 4.070 4.120 0.000 0.000 0.249 223 V C 1.071 177.157 176.094 -0.013 0.000 1.055 223 V CA 1.152 63.430 62.300 -0.037 0.000 1.065 223 V CB -0.115 31.688 31.823 -0.033 0.000 0.681 223 V HN 0.196 nan 8.190 nan 0.000 0.462 224 I N 0.350 120.911 120.570 -0.014 0.000 2.595 224 I HA 0.235 4.405 4.170 0.000 0.000 0.275 224 I C -1.850 174.262 176.117 -0.008 0.000 1.092 224 I CA -1.610 59.685 61.300 -0.008 0.000 1.145 224 I CB 1.829 39.821 38.000 -0.013 0.000 1.276 224 I HN 0.074 nan 8.210 nan 0.000 0.497 225 P HA -0.280 nan 4.420 nan 0.000 0.218 225 P C 1.640 178.939 177.300 -0.002 0.000 1.154 225 P CA 1.488 64.588 63.100 -0.001 0.000 0.872 225 P CB 0.313 32.016 31.700 0.005 0.000 0.790 226 A N -1.257 121.562 122.820 -0.002 0.000 2.076 226 A HA -0.139 4.181 4.320 0.000 0.000 0.220 226 A C 1.918 179.501 177.584 -0.002 0.000 1.160 226 A CA 1.326 53.362 52.037 -0.002 0.000 0.653 226 A CB -1.395 17.603 19.000 -0.004 0.000 0.801 226 A HN 0.204 nan 8.150 nan 0.000 0.455 227 L N -0.616 120.605 121.223 -0.004 0.000 2.667 227 L HA 0.105 4.445 4.340 0.000 0.000 0.232 227 L C 0.552 177.420 176.870 -0.004 0.000 1.138 227 L CA -0.451 54.387 54.840 -0.003 0.000 0.921 227 L CB -0.391 41.664 42.059 -0.006 0.000 1.180 227 L HN 0.347 nan 8.230 nan 0.000 0.487 228 N N 1.126 119.823 118.700 -0.005 0.000 2.411 228 N HA 0.096 4.836 4.740 0.000 0.000 0.261 228 N C 1.269 176.777 175.510 -0.003 0.000 1.248 228 N CA 1.381 54.428 53.050 -0.005 0.000 0.885 228 N CB 0.693 39.178 38.487 -0.004 0.000 1.062 228 N HN 0.293 nan 8.380 nan 0.000 0.471 229 G N 3.066 111.864 108.800 -0.004 0.000 2.184 229 G HA2 -0.336 3.624 3.960 0.000 0.000 0.264 229 G HA3 -0.336 3.624 3.960 0.000 0.000 0.264 229 G C 0.849 175.749 174.900 0.000 0.000 0.975 229 G CA 0.713 45.812 45.100 -0.002 0.000 0.642 229 G HN 0.654 nan 8.290 nan 0.000 0.536 230 K N -0.647 119.754 120.400 0.001 0.000 2.393 230 K HA 0.461 4.781 4.320 0.000 0.000 0.193 230 K C 0.733 177.338 176.600 0.007 0.000 1.026 230 K CA 0.315 56.606 56.287 0.006 0.000 1.064 230 K CB 0.326 32.831 32.500 0.008 0.000 0.833 230 K HN 0.420 nan 8.250 nan 0.000 0.521 231 L N -0.770 120.454 121.223 0.002 0.000 2.350 231 L HA 0.480 4.820 4.340 0.000 0.000 0.260 231 L C -0.436 176.432 176.870 -0.005 0.000 1.015 231 L CA -0.860 53.980 54.840 -0.000 0.000 0.821 231 L CB 2.409 44.464 42.059 -0.006 0.000 1.370 231 L HN -0.270 nan 8.230 nan 0.000 0.416 232 T N -0.093 114.457 114.554 -0.006 0.000 2.885 232 T HA 0.747 5.097 4.350 0.000 0.000 0.322 232 T C -0.930 173.762 174.700 -0.014 0.000 1.387 232 T CA -0.087 62.007 62.100 -0.010 0.000 1.041 232 T CB 1.962 70.826 68.868 -0.007 0.000 1.287 232 T HN 0.941 nan 8.240 nan 0.000 0.491 233 G N 1.747 110.535 108.800 -0.020 0.000 2.749 233 G HA2 0.801 4.761 3.960 0.000 0.000 0.300 233 G HA3 0.801 4.761 3.960 0.000 0.000 0.300 233 G C -1.335 173.546 174.900 -0.032 0.000 1.352 233 G CA -0.637 44.446 45.100 -0.029 0.000 0.789 233 G HN 1.000 nan 8.290 nan 0.000 0.509 234 M N -1.694 117.878 119.600 -0.046 0.000 2.813 234 M HA 0.884 5.364 4.480 0.000 0.000 0.270 234 M C -0.950 175.298 176.300 -0.087 0.000 1.267 234 M CA -1.049 54.221 55.300 -0.050 0.000 0.822 234 M CB 1.864 34.441 32.600 -0.039 0.000 1.671 234 M HN 1.315 nan 8.290 nan 0.000 0.468 235 A N 1.025 123.790 122.820 -0.091 0.000 2.384 235 A HA 0.961 5.281 4.320 0.000 0.000 0.312 235 A C -1.244 176.284 177.584 -0.093 0.000 1.113 235 A CA -0.867 51.072 52.037 -0.163 0.000 0.779 235 A CB 1.510 20.380 19.000 -0.216 0.000 1.307 235 A HN 0.846 nan 8.150 nan 0.000 0.436 236 I N 1.179 121.687 120.570 -0.103 0.000 2.468 236 I HA 0.338 4.508 4.170 0.000 0.000 0.284 236 I C -0.008 176.104 176.117 -0.009 0.000 1.038 236 I CA -0.332 60.944 61.300 -0.041 0.000 1.083 236 I CB 1.760 39.735 38.000 -0.042 0.000 1.223 236 I HN 0.733 nan 8.210 nan 0.000 0.443 237 R N 5.416 125.935 120.500 0.032 0.000 2.357 237 R HA 0.646 4.986 4.340 0.000 0.000 0.296 237 R C -0.709 175.617 176.300 0.044 0.000 1.052 237 R CA -0.334 55.806 56.100 0.067 0.000 0.988 237 R CB 1.293 31.637 30.300 0.073 0.000 1.025 237 R HN 0.537 nan 8.270 nan 0.000 0.469 238 V N 1.547 121.489 119.914 0.047 0.000 3.074 238 V HA 0.571 4.691 4.120 0.000 0.000 0.314 238 V C -2.220 173.893 176.094 0.032 0.000 1.117 238 V CA -1.896 60.425 62.300 0.034 0.000 1.014 238 V CB 2.042 33.884 31.823 0.032 0.000 1.057 238 V HN 0.764 nan 8.190 nan 0.000 0.438 239 P HA 0.057 nan 4.420 nan 0.000 0.258 239 P C 0.515 177.826 177.300 0.017 0.000 1.319 239 P CA 0.409 63.521 63.100 0.019 0.000 0.785 239 P CB -0.890 30.820 31.700 0.016 0.000 1.252 240 T N -2.165 112.403 114.554 0.023 0.000 2.897 240 T HA 0.234 4.584 4.350 0.000 0.000 0.294 240 T C -1.359 173.344 174.700 0.006 0.000 1.004 240 T CA -1.870 60.242 62.100 0.020 0.000 1.106 240 T CB 1.195 70.086 68.868 0.039 0.000 0.949 240 T HN -0.087 nan 8.240 nan 0.000 0.520 241 P HA -0.007 nan 4.420 nan 0.000 0.215 241 P C 0.117 177.398 177.300 -0.033 0.000 1.157 241 P CA 1.259 64.344 63.100 -0.025 0.000 0.863 241 P CB 0.107 31.783 31.700 -0.040 0.000 0.787 242 D N -2.510 117.872 120.400 -0.029 0.000 2.609 242 D HA 0.421 5.061 4.640 0.000 0.000 0.239 242 D C -1.556 174.747 176.300 0.006 0.000 1.229 242 D CA -0.600 53.386 54.000 -0.024 0.000 0.808 242 D CB 1.703 42.471 40.800 -0.052 0.000 1.448 242 D HN -0.190 nan 8.370 nan 0.000 0.433 243 V N 0.697 120.608 119.914 -0.004 0.000 3.231 243 V HA 0.029 4.149 4.120 0.000 0.000 0.466 243 V C -0.472 175.598 176.094 -0.041 0.000 0.682 243 V CA 0.013 62.319 62.300 0.010 0.000 2.006 243 V CB -1.006 30.890 31.823 0.123 0.000 2.469 243 V HN 0.645 nan 8.190 nan 0.000 0.497 244 S N 2.766 118.290 115.700 -0.293 0.000 2.715 244 S HA 0.966 5.436 4.470 0.000 0.000 0.307 244 S C -0.473 173.954 174.600 -0.288 0.000 1.119 244 S CA -0.690 57.287 58.200 -0.373 0.000 0.937 244 S CB 2.505 65.314 63.200 -0.651 0.000 1.150 244 S HN 1.095 nan 8.310 nan 0.000 0.521 245 V N 1.083 120.913 119.914 -0.140 0.000 2.841 245 V HA 0.562 4.682 4.120 0.000 0.000 0.310 245 V C -0.918 175.190 176.094 0.024 0.000 1.090 245 V CA -0.739 61.457 62.300 -0.173 0.000 0.930 245 V CB 1.816 33.299 31.823 -0.567 0.000 1.014 245 V HN 0.617 nan 8.190 nan 0.000 0.425 246 V N 2.556 122.485 119.914 0.025 0.000 2.435 246 V HA 0.481 4.601 4.120 0.000 0.000 0.290 246 V C -0.672 175.365 176.094 -0.095 0.000 1.030 246 V CA -0.195 62.100 62.300 -0.009 0.000 0.881 246 V CB 1.818 33.626 31.823 -0.026 0.000 0.983 246 V HN 0.975 nan 8.190 nan 0.000 0.445 247 D N 4.945 125.289 120.400 -0.094 0.000 2.464 247 D HA 0.282 4.922 4.640 0.000 0.000 0.243 247 D C -1.032 175.225 176.300 -0.073 0.000 1.104 247 D CA -0.382 53.558 54.000 -0.101 0.000 0.883 247 D CB 1.492 42.224 40.800 -0.113 0.000 1.050 247 D HN 0.333 nan 8.370 nan 0.000 0.524 248 L N 4.270 125.461 121.223 -0.053 0.000 2.262 248 L HA 0.463 4.803 4.340 0.000 0.000 0.288 248 L C -0.244 176.590 176.870 -0.060 0.000 1.035 248 L CA -0.254 54.561 54.840 -0.043 0.000 0.820 248 L CB 1.272 43.318 42.059 -0.022 0.000 1.204 248 L HN 0.321 nan 8.230 nan 0.000 0.424 249 T N 2.315 116.826 114.554 -0.072 0.000 2.756 249 T HA 0.676 5.026 4.350 0.000 0.000 0.290 249 T C -0.119 174.552 174.700 -0.049 0.000 0.985 249 T CA -0.516 61.505 62.100 -0.131 0.000 0.955 249 T CB 0.337 69.111 68.868 -0.158 0.000 0.930 249 T HN 0.814 nan 8.240 nan 0.000 0.451 250 C N 1.857 121.130 119.300 -0.045 0.000 3.090 250 C HA 0.824 5.284 4.460 0.000 0.000 0.305 250 C C -0.544 174.560 174.990 0.189 0.000 1.292 250 C CA -1.348 57.720 59.018 0.083 0.000 1.482 250 C CB 1.102 28.872 27.740 0.051 0.000 1.897 250 C HN 1.147 nan 8.230 nan 0.000 0.469 251 K N 1.565 122.104 120.400 0.232 0.000 2.211 251 K HA 0.691 5.011 4.320 0.000 0.000 0.275 251 K C -0.945 175.729 176.600 0.123 0.000 1.024 251 K CA -0.429 55.995 56.287 0.227 0.000 0.887 251 K CB 0.567 33.149 32.500 0.137 0.000 1.084 251 K HN 0.776 nan 8.250 nan 0.000 0.463 252 L N 3.821 125.107 121.223 0.106 0.000 2.357 252 L HA 0.323 4.663 4.340 0.000 0.000 0.273 252 L C 1.289 178.209 176.870 0.082 0.000 1.080 252 L CA -0.562 54.333 54.840 0.091 0.000 0.803 252 L CB 1.586 43.682 42.059 0.063 0.000 1.174 252 L HN 0.887 nan 8.230 nan 0.000 0.443 253 A N 2.356 125.232 122.820 0.092 0.000 1.873 253 A HA 0.001 4.321 4.320 0.000 0.000 0.215 253 A C 0.777 178.408 177.584 0.078 0.000 1.186 253 A CA 1.195 53.275 52.037 0.072 0.000 0.616 253 A CB -0.019 19.020 19.000 0.065 0.000 0.823 253 A HN 0.561 nan 8.150 nan 0.000 0.442 254 K N 0.619 121.093 120.400 0.123 0.000 2.274 254 K HA 0.388 4.708 4.320 0.000 0.000 0.262 254 K C -2.912 173.751 176.600 0.104 0.000 0.961 254 K CA -2.715 53.649 56.287 0.128 0.000 0.833 254 K CB 1.368 33.978 32.500 0.183 0.000 1.102 254 K HN 0.183 nan 8.250 nan 0.000 0.436 255 P HA 0.111 nan 4.420 nan 0.000 0.269 255 P C -0.917 176.337 177.300 -0.076 0.000 1.211 255 P CA -0.143 62.952 63.100 -0.008 0.000 0.781 255 P CB 0.715 32.418 31.700 0.006 0.000 0.877 256 A N 0.994 123.705 122.820 -0.182 0.000 2.590 256 A HA 0.515 4.835 4.320 0.000 0.000 0.296 256 A C -0.206 177.235 177.584 -0.238 0.000 1.050 256 A CA -0.482 51.366 52.037 -0.316 0.000 0.697 256 A CB 0.491 18.917 19.000 -0.956 0.000 1.277 256 A HN 0.601 nan 8.150 nan 0.000 0.411 257 S N 1.238 116.845 115.700 -0.156 0.000 2.669 257 S HA 0.579 5.049 4.470 0.000 0.000 0.270 257 S C 1.005 175.563 174.600 -0.071 0.000 1.225 257 S CA -0.603 57.546 58.200 -0.085 0.000 0.991 257 S CB 0.431 63.611 63.200 -0.033 0.000 0.987 257 S HN 0.635 nan 8.310 nan 0.000 0.552 258 I N 0.740 121.297 120.570 -0.022 0.000 2.286 258 I HA -0.093 4.077 4.170 0.000 0.000 0.248 258 I C 2.629 178.810 176.117 0.107 0.000 1.115 258 I CA 1.587 62.911 61.300 0.040 0.000 1.392 258 I CB -1.538 36.465 38.000 0.005 0.000 1.065 258 I HN 0.855 nan 8.210 nan 0.000 0.418 259 E N 1.516 121.755 120.200 0.065 0.000 2.077 259 E HA -0.219 4.131 4.350 0.000 0.000 0.193 259 E C 2.047 178.748 176.600 0.169 0.000 0.989 259 E CA 1.584 58.051 56.400 0.112 0.000 0.800 259 E CB -0.065 29.669 29.700 0.058 0.000 0.746 259 E HN 0.484 nan 8.360 nan 0.000 0.452 260 E N -0.161 120.099 120.200 0.100 0.000 2.072 260 E HA -0.130 4.220 4.350 0.000 0.000 0.191 260 E C 2.276 178.993 176.600 0.196 0.000 0.985 260 E CA 1.175 57.653 56.400 0.129 0.000 0.801 260 E CB -0.168 29.583 29.700 0.084 0.000 0.750 260 E HN 0.365 nan 8.360 nan 0.000 0.452 261 I N 0.477 121.112 120.570 0.108 0.000 2.226 261 I HA -0.292 3.878 4.170 0.000 0.000 0.245 261 I C 2.463 178.690 176.117 0.184 0.000 1.100 261 I CA 1.131 62.520 61.300 0.147 0.000 1.374 261 I CB -0.304 37.732 38.000 0.061 0.000 1.057 261 I HN 0.145 nan 8.210 nan 0.000 0.413 262 Y N 1.898 122.308 120.300 0.183 0.000 2.128 262 Y HA -0.300 4.250 4.550 0.000 0.000 0.284 262 Y C 2.703 178.610 175.900 0.012 0.000 1.154 262 Y CA 1.639 59.868 58.100 0.216 0.000 1.149 262 Y CB -0.283 38.294 38.460 0.196 0.000 0.976 262 Y HN 0.141 nan 8.280 nan 0.000 0.505 263 Q N 0.275 120.072 119.800 -0.005 0.000 2.124 263 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 263 Q C 2.567 178.465 176.000 -0.169 0.000 0.977 263 Q CA 1.460 57.173 55.803 -0.150 0.000 0.850 263 Q CB -0.962 27.782 28.738 0.009 0.000 0.901 263 Q HN 0.634 nan 8.270 nan 0.000 0.429 264 A N 0.398 123.188 122.820 -0.050 0.000 1.865 264 A HA -0.147 4.173 4.320 0.000 0.000 0.217 264 A C 2.457 179.945 177.584 -0.161 0.000 1.191 264 A CA 1.775 53.770 52.037 -0.070 0.000 0.623 264 A CB -0.842 18.180 19.000 0.038 0.000 0.826 264 A HN 0.213 nan 8.150 nan 0.000 0.444 265 V N 0.278 120.063 119.914 -0.215 0.000 2.392 265 V HA -0.289 3.831 4.120 0.000 0.000 0.249 265 V C 2.540 178.471 176.094 -0.272 0.000 1.059 265 V CA 2.432 64.580 62.300 -0.255 0.000 1.051 265 V CB -0.690 30.927 31.823 -0.342 0.000 0.658 265 V HN 0.671 nan 8.190 nan 0.000 0.455 266 K N -0.224 119.869 120.400 -0.511 0.000 2.063 266 K HA -0.214 4.106 4.320 0.000 0.000 0.208 266 K C 2.208 178.634 176.600 -0.290 0.000 1.048 266 K CA 1.599 57.455 56.287 -0.719 0.000 0.928 266 K CB -0.072 31.819 32.500 -1.014 0.000 0.713 266 K HN 0.464 nan 8.250 nan 0.000 0.442 267 E N 0.280 120.351 120.200 -0.216 0.000 2.051 267 E HA -0.193 4.157 4.350 0.000 0.000 0.192 267 E C 2.022 178.579 176.600 -0.072 0.000 0.991 267 E CA 1.299 57.630 56.400 -0.116 0.000 0.799 267 E CB -0.340 29.298 29.700 -0.104 0.000 0.748 267 E HN 0.427 nan 8.360 nan 0.000 0.449 268 A N 1.224 123.994 122.820 -0.082 0.000 1.902 268 A HA -0.177 4.143 4.320 0.000 0.000 0.217 268 A C 2.416 179.997 177.584 -0.006 0.000 1.181 268 A CA 2.015 54.022 52.037 -0.050 0.000 0.623 268 A CB -0.641 18.318 19.000 -0.069 0.000 0.818 268 A HN 0.263 nan 8.150 nan 0.000 0.443 269 S N -0.115 115.595 115.700 0.016 0.000 2.399 269 S HA -0.151 4.319 4.470 0.000 0.000 0.231 269 S C 1.489 176.159 174.600 0.117 0.000 1.022 269 S CA 1.625 59.881 58.200 0.092 0.000 0.983 269 S CB -0.602 62.722 63.200 0.207 0.000 0.803 269 S HN 0.753 nan 8.310 nan 0.000 0.480 270 N N -0.284 118.471 118.700 0.093 0.000 2.336 270 N HA 0.232 4.972 4.740 0.000 0.000 0.189 270 N C 0.888 176.427 175.510 0.048 0.000 1.113 270 N CA 0.192 53.295 53.050 0.087 0.000 0.858 270 N CB 0.513 39.048 38.487 0.081 0.000 0.970 270 N HN 0.414 nan 8.380 nan 0.000 0.471 271 G N 1.341 110.158 108.800 0.029 0.000 3.267 271 G HA2 0.110 4.070 3.960 0.000 0.000 0.200 271 G HA3 0.110 4.070 3.960 0.000 0.000 0.200 271 G C -1.468 173.440 174.900 0.014 0.000 1.603 271 G CA -0.127 44.981 45.100 0.014 0.000 0.753 271 G HN -0.086 nan 8.290 nan 0.000 0.755 272 P HA -0.037 nan 4.420 nan 0.000 0.221 272 P C 0.976 178.277 177.300 0.002 0.000 1.145 272 P CA 1.215 64.312 63.100 -0.003 0.000 0.795 272 P CB 0.116 31.806 31.700 -0.016 0.000 0.775 273 M N -0.786 118.822 119.600 0.012 0.000 2.869 273 M HA 0.183 4.663 4.480 0.000 0.000 0.338 273 M C 0.443 176.786 176.300 0.071 0.000 1.227 273 M CA -0.412 54.905 55.300 0.028 0.000 0.946 273 M CB 0.329 32.939 32.600 0.016 0.000 1.299 273 M HN -0.201 nan 8.290 nan 0.000 0.518 274 K N 0.636 121.079 120.400 0.071 0.000 2.451 274 K HA 0.191 4.511 4.320 0.000 0.000 0.280 274 K C 1.205 177.883 176.600 0.129 0.000 1.020 274 K CA 1.219 57.572 56.287 0.109 0.000 1.008 274 K CB 0.386 32.931 32.500 0.074 0.000 0.917 274 K HN 0.557 nan 8.250 nan 0.000 0.478 275 G N 3.450 112.390 108.800 0.234 0.000 2.212 275 G HA2 -0.283 3.677 3.960 0.000 0.000 0.266 275 G HA3 -0.283 3.677 3.960 0.000 0.000 0.266 275 G C 0.656 175.689 174.900 0.221 0.000 0.978 275 G CA 0.661 45.845 45.100 0.141 0.000 0.632 275 G HN 0.639 nan 8.290 nan 0.000 0.537 276 I N -0.966 119.767 120.570 0.272 0.000 3.132 276 I HA 0.363 4.533 4.170 0.000 0.000 0.255 276 I C 1.138 177.404 176.117 0.249 0.000 1.118 276 I CA 0.163 61.593 61.300 0.218 0.000 1.463 276 I CB -0.051 38.005 38.000 0.092 0.000 1.356 276 I HN 0.090 nan 8.210 nan 0.000 0.463 277 M N 1.628 121.312 119.600 0.140 0.000 2.209 277 M HA 0.430 4.910 4.480 0.000 0.000 0.355 277 M C 0.002 176.211 176.300 -0.152 0.000 1.171 277 M CA -0.101 55.212 55.300 0.023 0.000 1.069 277 M CB 0.810 33.413 32.600 0.006 0.000 1.622 277 M HN 0.149 nan 8.290 nan 0.000 0.459 278 G N 3.078 111.670 108.800 -0.345 0.000 3.042 278 G HA2 0.826 4.786 3.960 0.000 0.000 0.278 278 G HA3 0.826 4.786 3.960 0.000 0.000 0.278 278 G C -1.913 172.939 174.900 -0.080 0.000 1.371 278 G CA -0.431 44.270 45.100 -0.665 0.000 1.009 278 G HN 0.681 nan 8.290 nan 0.000 0.523 279 Y N -3.063 117.180 120.300 -0.095 0.000 2.656 279 Y HA 0.817 5.367 4.550 0.000 0.000 0.334 279 Y C -0.611 175.412 175.900 0.206 0.000 1.179 279 Y CA -1.247 56.943 58.100 0.151 0.000 1.050 279 Y CB 1.327 39.871 38.460 0.139 0.000 1.308 279 Y HN 0.699 nan 8.280 nan 0.000 0.456 280 T N 0.733 115.568 114.554 0.469 0.000 2.830 280 T HA 0.453 4.803 4.350 0.000 0.000 0.322 280 T C -0.494 174.391 174.700 0.309 0.000 1.501 280 T CA -0.414 61.880 62.100 0.324 0.000 1.036 280 T CB 1.382 70.391 68.868 0.235 0.000 1.379 280 T HN 1.052 nan 8.240 nan 0.000 0.493 281 S N -0.804 115.007 115.700 0.184 0.000 2.960 281 S HA 0.334 4.804 4.470 0.000 0.000 0.256 281 S C -0.538 174.080 174.600 0.030 0.000 1.017 281 S CA -0.517 57.711 58.200 0.045 0.000 1.144 281 S CB 0.135 63.313 63.200 -0.036 0.000 1.109 281 S HN 0.510 nan 8.310 nan 0.000 0.638 282 D N 2.334 122.764 120.400 0.051 0.000 2.348 282 D HA 0.353 4.993 4.640 0.000 0.000 0.249 282 D C -0.549 175.764 176.300 0.022 0.000 1.110 282 D CA -0.378 53.632 54.000 0.017 0.000 0.967 282 D CB 0.581 41.374 40.800 -0.010 0.000 1.139 282 D HN 0.026 nan 8.370 nan 0.000 0.466 283 D N 0.801 121.203 120.400 0.003 0.000 2.801 283 D HA 0.075 4.715 4.640 0.000 0.000 0.232 283 D C 0.141 176.439 176.300 -0.003 0.000 1.128 283 D CA -0.082 53.928 54.000 0.015 0.000 1.003 283 D CB -0.437 40.366 40.800 0.004 0.000 1.110 283 D HN 0.111 nan 8.370 nan 0.000 0.477 284 V N -1.072 118.841 119.914 -0.003 0.000 3.133 284 V HA 0.561 4.681 4.120 0.000 0.000 0.305 284 V C 0.667 176.712 176.094 -0.082 0.000 1.084 284 V CA -0.650 61.581 62.300 -0.114 0.000 1.089 284 V CB 1.318 33.011 31.823 -0.215 0.000 1.073 284 V HN 0.096 nan 8.190 nan 0.000 0.477 285 V N -0.822 118.955 119.914 -0.228 0.000 3.156 285 V HA 0.602 4.722 4.120 0.000 0.000 0.311 285 V C 1.131 176.968 176.094 -0.430 0.000 1.208 285 V CA 0.177 62.364 62.300 -0.188 0.000 1.063 285 V CB 0.619 32.410 31.823 -0.052 0.000 1.098 285 V HN 0.883 nan 8.190 nan 0.000 0.452 286 S N 1.204 116.756 115.700 -0.247 0.000 2.389 286 S HA -0.253 4.217 4.470 0.000 0.000 0.229 286 S C 1.967 176.518 174.600 -0.081 0.000 1.048 286 S CA 3.036 61.164 58.200 -0.120 0.000 1.117 286 S CB -0.741 62.523 63.200 0.108 0.000 1.020 286 S HN 1.312 nan 8.310 nan 0.000 0.430 287 T N 0.357 114.863 114.554 -0.081 0.000 2.897 287 T HA -0.135 4.215 4.350 0.000 0.000 0.271 287 T C 1.009 175.615 174.700 -0.156 0.000 1.084 287 T CA 1.478 63.527 62.100 -0.085 0.000 1.123 287 T CB -0.519 68.305 68.868 -0.074 0.000 0.865 287 T HN 0.257 nan 8.240 nan 0.000 0.496 288 D N 0.457 120.677 120.400 -0.299 0.000 2.350 288 D HA 0.039 4.679 4.640 0.000 0.000 0.216 288 D C 0.667 176.583 176.300 -0.640 0.000 0.968 288 D CA 0.641 54.346 54.000 -0.492 0.000 0.894 288 D CB -0.212 40.176 40.800 -0.686 0.000 0.909 288 D HN 0.532 nan 8.370 nan 0.000 0.520 289 F N 0.158 119.998 119.950 -0.184 0.000 2.678 289 F HA 0.286 4.813 4.527 -0.000 0.000 0.305 289 F C 0.985 176.774 175.800 -0.019 0.000 1.090 289 F CA -0.515 57.429 58.000 -0.093 0.000 1.272 289 F CB 0.257 39.196 39.000 -0.102 0.000 1.060 289 F HN -0.245 nan 8.300 nan 0.000 0.576 290 I N 1.096 121.715 120.570 0.081 0.000 2.581 290 I HA 0.165 4.335 4.170 0.000 0.000 0.285 290 I C 1.359 177.536 176.117 0.099 0.000 1.129 290 I CA 0.895 62.244 61.300 0.080 0.000 1.397 290 I CB -0.226 37.776 38.000 0.003 0.000 1.399 290 I HN 0.487 nan 8.210 nan 0.000 0.537 291 G N 4.065 112.965 108.800 0.167 0.000 2.194 291 G HA2 -0.261 3.699 3.960 0.000 0.000 0.236 291 G HA3 -0.261 3.699 3.960 0.000 0.000 0.236 291 G C 0.415 175.366 174.900 0.085 0.000 0.987 291 G CA -0.130 45.048 45.100 0.129 0.000 0.635 291 G HN 0.660 nan 8.290 nan 0.000 0.520 292 C N 1.717 121.098 119.300 0.135 0.000 2.648 292 C HA 0.558 5.018 4.460 0.000 0.000 0.419 292 C C 1.898 176.953 174.990 0.109 0.000 1.352 292 C CA 0.702 59.811 59.018 0.151 0.000 1.816 292 C CB 0.093 28.039 27.740 0.344 0.000 2.598 292 C HN 0.487 nan 8.230 nan 0.000 0.598 293 K N 3.399 123.788 120.400 -0.019 0.000 2.393 293 K HA 0.064 4.384 4.320 0.000 0.000 0.193 293 K C -0.191 176.389 176.600 -0.032 0.000 1.026 293 K CA 0.204 56.458 56.287 -0.056 0.000 1.064 293 K CB 0.089 32.506 32.500 -0.138 0.000 0.833 293 K HN 0.677 nan 8.250 nan 0.000 0.521 294 Y N 0.991 121.353 120.300 0.102 0.000 2.511 294 Y HA -0.092 4.458 4.550 0.000 0.000 0.347 294 Y C 1.805 177.773 175.900 0.114 0.000 1.257 294 Y CA 0.268 58.427 58.100 0.099 0.000 1.469 294 Y CB 0.739 39.270 38.460 0.120 0.000 1.353 294 Y HN -0.105 nan 8.280 nan 0.000 0.617 295 S N -0.430 115.438 115.700 0.281 0.000 2.458 295 S HA 0.024 4.494 4.470 0.000 0.000 0.223 295 S C 0.277 174.971 174.600 0.157 0.000 1.019 295 S CA 0.627 58.936 58.200 0.180 0.000 0.937 295 S CB 0.106 63.370 63.200 0.106 0.000 0.788 295 S HN 0.492 nan 8.310 nan 0.000 0.511 296 S N 0.151 115.952 115.700 0.168 0.000 2.562 296 S HA 0.608 5.078 4.470 0.000 0.000 0.274 296 S C -2.019 172.646 174.600 0.108 0.000 1.160 296 S CA -0.677 57.592 58.200 0.115 0.000 0.933 296 S CB 0.596 63.816 63.200 0.033 0.000 1.100 296 S HN 0.072 nan 8.310 nan 0.000 0.468 297 I N 4.946 125.597 120.570 0.134 0.000 2.448 297 I HA 0.413 4.583 4.170 0.000 0.000 0.281 297 I C -0.496 175.794 176.117 0.288 0.000 1.027 297 I CA -0.339 61.046 61.300 0.141 0.000 1.111 297 I CB 1.087 39.156 38.000 0.114 0.000 1.236 297 I HN 0.607 nan 8.210 nan 0.000 0.452 298 F N 5.675 125.704 119.950 0.132 0.000 2.578 298 F HA 0.107 4.634 4.527 -0.000 0.000 0.376 298 F C 0.843 176.804 175.800 0.269 0.000 1.085 298 F CA 0.021 58.124 58.000 0.171 0.000 1.260 298 F CB 0.354 39.465 39.000 0.184 0.000 1.095 298 F HN 0.453 nan 8.300 nan 0.000 0.573 299 D N 6.509 126.831 120.400 -0.130 0.000 2.493 299 D HA 0.071 4.711 4.640 0.000 0.000 0.235 299 D C 1.111 177.180 176.300 -0.385 0.000 1.117 299 D CA -0.154 53.820 54.000 -0.043 0.000 0.930 299 D CB 0.624 41.516 40.800 0.155 0.000 1.010 299 D HN 0.752 nan 8.370 nan 0.000 0.514 300 K N 2.989 123.188 120.400 -0.334 0.000 2.052 300 K HA -0.226 4.094 4.320 0.000 0.000 0.215 300 K C 1.112 177.543 176.600 -0.282 0.000 1.053 300 K CA 1.468 57.519 56.287 -0.394 0.000 0.934 300 K CB 0.174 32.427 32.500 -0.412 0.000 0.717 300 K HN 0.259 nan 8.250 nan 0.000 0.450 301 N N 0.055 118.656 118.700 -0.165 0.000 2.453 301 N HA -0.102 4.638 4.740 0.000 0.000 0.183 301 N C 1.294 176.751 175.510 -0.089 0.000 1.041 301 N CA 1.105 54.090 53.050 -0.107 0.000 0.900 301 N CB -0.025 38.430 38.487 -0.052 0.000 0.961 301 N HN 0.346 nan 8.380 nan 0.000 0.443 302 A N 0.006 122.765 122.820 -0.102 0.000 2.147 302 A HA 0.104 4.424 4.320 0.000 0.000 0.211 302 A C 1.031 178.533 177.584 -0.138 0.000 1.160 302 A CA -0.137 51.846 52.037 -0.091 0.000 0.781 302 A CB -0.047 18.914 19.000 -0.065 0.000 0.842 302 A HN 0.255 nan 8.150 nan 0.000 0.475 303 C N 0.915 120.096 119.300 -0.198 0.000 2.652 303 C HA 0.532 4.992 4.460 0.000 0.000 0.412 303 C C 0.442 175.365 174.990 -0.111 0.000 1.294 303 C CA -0.298 58.622 59.018 -0.164 0.000 2.127 303 C CB -1.020 26.604 27.740 -0.194 0.000 2.691 303 C HN 0.580 nan 8.230 nan 0.000 0.615 304 I N 0.111 120.623 120.570 -0.097 0.000 2.994 304 I HA 0.909 5.079 4.170 0.000 0.000 0.306 304 I C -0.545 175.513 176.117 -0.098 0.000 1.195 304 I CA -0.782 60.466 61.300 -0.087 0.000 1.001 304 I CB 2.067 40.017 38.000 -0.085 0.000 1.244 304 I HN 0.623 nan 8.210 nan 0.000 0.437 305 A N 3.154 125.927 122.820 -0.079 0.000 2.422 305 A HA 0.649 4.969 4.320 0.000 0.000 0.302 305 A C -0.215 177.346 177.584 -0.039 0.000 1.041 305 A CA -0.546 51.444 52.037 -0.078 0.000 0.708 305 A CB 1.811 20.778 19.000 -0.054 0.000 1.257 305 A HN 0.892 nan 8.150 nan 0.000 0.414 306 L N 1.682 122.899 121.223 -0.010 0.000 2.095 306 L HA 0.201 4.541 4.340 0.000 0.000 0.204 306 L C 0.584 177.496 176.870 0.070 0.000 1.080 306 L CA 2.322 57.203 54.840 0.067 0.000 0.759 306 L CB -0.439 41.748 42.059 0.213 0.000 0.914 306 L HN 0.980 nan 8.230 nan 0.000 0.439 307 N N -3.315 115.434 118.700 0.082 0.000 3.364 307 N HA 0.145 4.885 4.740 0.000 0.000 0.294 307 N C -0.262 175.269 175.510 0.036 0.000 1.562 307 N CA -0.048 53.036 53.050 0.056 0.000 0.862 307 N CB -0.228 38.299 38.487 0.067 0.000 1.691 307 N HN -0.061 nan 8.380 nan 0.000 0.572 308 D N -1.762 118.648 120.400 0.017 0.000 2.378 308 D HA 0.019 4.659 4.640 0.000 0.000 0.227 308 D C 0.444 176.737 176.300 -0.012 0.000 1.012 308 D CA 0.840 54.832 54.000 -0.013 0.000 0.905 308 D CB -0.195 40.594 40.800 -0.019 0.000 0.895 308 D HN 0.484 nan 8.370 nan 0.000 0.532 309 S N -1.775 113.951 115.700 0.044 0.000 2.819 309 S HA 0.258 4.728 4.470 0.000 0.000 0.249 309 S C -0.251 174.457 174.600 0.181 0.000 1.030 309 S CA -0.910 57.330 58.200 0.066 0.000 1.052 309 S CB -0.265 62.966 63.200 0.052 0.000 1.017 309 S HN 0.138 nan 8.310 nan 0.000 0.576 310 F N 2.135 122.064 119.950 -0.035 0.000 2.828 310 F HA 0.696 5.223 4.527 -0.000 0.000 0.355 310 F C -1.166 174.618 175.800 -0.027 0.000 1.200 310 F CA -1.181 56.803 58.000 -0.025 0.000 1.062 310 F CB 1.484 40.473 39.000 -0.019 0.000 1.351 310 F HN 0.001 nan 8.300 nan 0.000 0.504 311 V N 4.271 124.035 119.914 -0.250 0.000 3.102 311 V HA 0.558 4.678 4.120 0.000 0.000 0.312 311 V C -0.943 174.968 176.094 -0.305 0.000 1.135 311 V CA -1.270 60.877 62.300 -0.255 0.000 1.022 311 V CB 2.450 34.206 31.823 -0.111 0.000 1.056 311 V HN 0.542 nan 8.190 nan 0.000 0.436 312 K N 2.232 122.501 120.400 -0.218 0.000 2.450 312 K HA 0.663 4.983 4.320 0.000 0.000 0.257 312 K C -1.715 174.844 176.600 -0.069 0.000 0.953 312 K CA -0.513 55.672 56.287 -0.171 0.000 0.844 312 K CB 1.157 33.542 32.500 -0.192 0.000 1.103 312 K HN 0.642 nan 8.250 nan 0.000 0.429 313 L N 5.240 126.462 121.223 -0.002 0.000 2.309 313 L HA 0.510 4.850 4.340 0.000 0.000 0.282 313 L C -0.295 176.606 176.870 0.052 0.000 1.036 313 L CA -1.174 53.747 54.840 0.136 0.000 0.806 313 L CB 1.396 43.633 42.059 0.297 0.000 1.220 313 L HN 0.494 nan 8.230 nan 0.000 0.429 314 I N 2.124 122.687 120.570 -0.012 0.000 2.389 314 I HA 0.348 4.518 4.170 0.000 0.000 0.288 314 I C -0.112 175.949 176.117 -0.093 0.000 0.999 314 I CA -0.045 61.169 61.300 -0.144 0.000 1.129 314 I CB 1.535 39.380 38.000 -0.259 0.000 1.288 314 I HN 0.508 nan 8.210 nan 0.000 0.444 315 S N 5.940 121.581 115.700 -0.098 0.000 2.557 315 S HA 0.634 5.104 4.470 0.000 0.000 0.291 315 S C -1.214 173.335 174.600 -0.086 0.000 1.116 315 S CA -0.479 57.730 58.200 0.015 0.000 0.992 315 S CB 0.904 64.188 63.200 0.141 0.000 1.028 315 S HN 0.400 nan 8.310 nan 0.000 0.484 316 W N 3.405 124.651 121.300 -0.090 0.000 2.298 316 W HA 0.655 5.315 4.660 -0.000 0.000 0.358 316 W C -0.554 175.978 176.519 0.022 0.000 1.241 316 W CA -0.253 56.965 57.345 -0.212 0.000 1.385 316 W CB 0.623 29.517 29.460 -0.945 0.000 1.225 316 W HN 0.670 nan 8.180 nan 0.000 0.654 317 Y N -0.915 119.442 120.300 0.095 0.000 2.357 317 Y HA 0.188 4.738 4.550 -0.000 0.000 0.319 317 Y C -1.198 174.793 175.900 0.152 0.000 1.225 317 Y CA -2.060 56.105 58.100 0.109 0.000 1.095 317 Y CB 0.155 38.681 38.460 0.110 0.000 1.302 317 Y HN 0.371 nan 8.280 nan 0.000 0.429 318 D N 4.629 125.158 120.400 0.215 0.000 2.383 318 D HA 0.012 4.652 4.640 0.000 0.000 0.245 318 D C 0.782 177.182 176.300 0.167 0.000 1.263 318 D CA 0.281 54.373 54.000 0.154 0.000 0.936 318 D CB 0.446 41.373 40.800 0.211 0.000 1.053 318 D HN 0.830 nan 8.370 nan 0.000 0.507 319 N N 3.055 121.774 118.700 0.032 0.000 2.417 319 N HA -0.207 4.533 4.740 0.000 0.000 0.187 319 N C 0.679 176.279 175.510 0.150 0.000 1.027 319 N CA 0.949 54.071 53.050 0.120 0.000 0.891 319 N CB 0.166 38.611 38.487 -0.070 0.000 0.956 319 N HN 0.582 nan 8.380 nan 0.000 0.442 320 E N 0.418 120.710 120.200 0.153 0.000 2.152 320 E HA 0.105 4.455 4.350 0.000 0.000 0.195 320 E C 1.775 178.451 176.600 0.127 0.000 0.934 320 E CA 0.298 56.793 56.400 0.159 0.000 0.869 320 E CB 0.123 29.954 29.700 0.219 0.000 0.842 320 E HN 0.243 nan 8.360 nan 0.000 0.472 321 S N 0.836 116.603 115.700 0.112 0.000 2.355 321 S HA -0.092 4.378 4.470 0.000 0.000 0.222 321 S C 2.012 176.657 174.600 0.076 0.000 1.031 321 S CA 1.137 59.359 58.200 0.036 0.000 0.993 321 S CB -0.475 62.759 63.200 0.058 0.000 0.859 321 S HN 0.413 nan 8.310 nan 0.000 0.453 322 G N 0.219 109.111 108.800 0.153 0.000 2.433 322 G HA2 -0.256 3.704 3.960 0.000 0.000 0.216 322 G HA3 -0.256 3.704 3.960 0.000 0.000 0.216 322 G C 1.290 176.275 174.900 0.143 0.000 1.186 322 G CA 0.926 46.122 45.100 0.160 0.000 0.779 322 G HN 0.507 nan 8.290 nan 0.000 0.543 323 Y N 1.986 122.334 120.300 0.080 0.000 2.145 323 Y HA -0.146 4.404 4.550 -0.000 0.000 0.286 323 Y C 3.199 179.110 175.900 0.019 0.000 1.145 323 Y CA 1.875 60.007 58.100 0.052 0.000 1.148 323 Y CB -0.344 38.153 38.460 0.062 0.000 0.981 323 Y HN 0.227 nan 8.280 nan 0.000 0.507 324 S N 0.418 116.140 115.700 0.036 0.000 2.383 324 S HA -0.202 4.268 4.470 0.000 0.000 0.229 324 S C 1.782 176.312 174.600 -0.115 0.000 1.030 324 S CA 1.361 59.527 58.200 -0.058 0.000 1.002 324 S CB -0.391 62.803 63.200 -0.010 0.000 0.829 324 S HN 0.564 nan 8.310 nan 0.000 0.467 325 N N 0.661 119.311 118.700 -0.083 0.000 2.270 325 N HA 0.023 4.763 4.740 0.000 0.000 0.181 325 N C 1.731 177.177 175.510 -0.107 0.000 1.016 325 N CA 0.553 53.553 53.050 -0.082 0.000 0.870 325 N CB -0.048 38.403 38.487 -0.060 0.000 0.979 325 N HN 0.207 nan 8.380 nan 0.000 0.431 326 R N 1.263 121.678 120.500 -0.142 0.000 2.092 326 R HA 0.001 4.341 4.340 0.000 0.000 0.231 326 R C 2.197 178.372 176.300 -0.208 0.000 1.119 326 R CA 0.312 56.316 56.100 -0.160 0.000 0.970 326 R CB -1.007 29.192 30.300 -0.170 0.000 0.864 326 R HN 0.290 nan 8.270 nan 0.000 0.440 327 L N 0.583 121.624 121.223 -0.304 0.000 2.141 327 L HA -0.113 4.228 4.340 0.000 0.000 0.209 327 L C 2.001 178.782 176.870 -0.148 0.000 1.094 327 L CA 0.893 55.576 54.840 -0.262 0.000 0.763 327 L CB 0.007 41.879 42.059 -0.312 0.000 0.908 327 L HN -0.117 nan 8.230 nan 0.000 0.437 328 V N -0.379 119.463 119.914 -0.121 0.000 2.453 328 V HA -0.229 3.891 4.120 0.000 0.000 0.247 328 V C 2.057 178.114 176.094 -0.062 0.000 1.048 328 V CA 1.725 63.977 62.300 -0.079 0.000 1.049 328 V CB -0.582 31.204 31.823 -0.062 0.000 0.672 328 V HN 0.452 nan 8.190 nan 0.000 0.457 329 D N 0.048 120.408 120.400 -0.066 0.000 2.117 329 D HA -0.151 4.489 4.640 0.000 0.000 0.197 329 D C 1.948 178.238 176.300 -0.016 0.000 0.987 329 D CA 1.138 55.114 54.000 -0.040 0.000 0.829 329 D CB -0.216 40.552 40.800 -0.054 0.000 0.961 329 D HN 0.346 nan 8.370 nan 0.000 0.460 330 L N 0.621 121.813 121.223 -0.051 0.000 2.141 330 L HA -0.013 4.327 4.340 0.000 0.000 0.209 330 L C 2.053 178.907 176.870 -0.028 0.000 1.094 330 L CA 1.437 56.256 54.840 -0.035 0.000 0.763 330 L CB -0.547 41.463 42.059 -0.081 0.000 0.908 330 L HN -0.048 nan 8.230 nan 0.000 0.437 331 A N -1.160 121.626 122.820 -0.057 0.000 1.873 331 A HA -0.119 4.201 4.320 0.000 0.000 0.215 331 A C 2.235 179.791 177.584 -0.046 0.000 1.186 331 A CA 1.859 53.854 52.037 -0.071 0.000 0.616 331 A CB -1.062 17.892 19.000 -0.076 0.000 0.823 331 A HN 0.259 nan 8.150 nan 0.000 0.442 332 V N -1.215 118.688 119.914 -0.018 0.000 2.287 332 V HA -0.299 3.821 4.120 0.000 0.000 0.248 332 V C 2.368 178.471 176.094 0.014 0.000 1.053 332 V CA 2.254 64.551 62.300 -0.004 0.000 1.027 332 V CB -1.062 30.767 31.823 0.010 0.000 0.646 332 V HN 0.706 nan 8.190 nan 0.000 0.447 333 Y N 0.757 121.013 120.300 -0.073 0.000 2.097 333 Y HA -0.247 4.303 4.550 0.000 0.000 0.282 333 Y C 2.442 178.306 175.900 -0.060 0.000 1.152 333 Y CA 1.952 60.014 58.100 -0.064 0.000 1.136 333 Y CB -0.555 37.855 38.460 -0.084 0.000 0.975 333 Y HN 0.024 nan 8.280 nan 0.000 0.498 334 V N 0.577 120.393 119.914 -0.164 0.000 2.380 334 V HA -0.380 3.740 4.120 0.000 0.000 0.251 334 V C 2.658 178.667 176.094 -0.142 0.000 1.063 334 V CA 1.935 64.081 62.300 -0.257 0.000 1.055 334 V CB -1.599 30.047 31.823 -0.295 0.000 0.657 334 V HN 0.605 nan 8.190 nan 0.000 0.455 335 A N 0.500 123.252 122.820 -0.114 0.000 1.930 335 A HA -0.185 4.135 4.320 0.000 0.000 0.217 335 A C 2.492 180.020 177.584 -0.092 0.000 1.175 335 A CA 2.013 54.004 52.037 -0.077 0.000 0.627 335 A CB -0.708 18.258 19.000 -0.057 0.000 0.815 335 A HN 0.705 nan 8.150 nan 0.000 0.443 336 S N -0.866 114.750 115.700 -0.140 0.000 2.474 336 S HA -0.061 4.409 4.470 0.000 0.000 0.235 336 S C 1.561 176.059 174.600 -0.171 0.000 0.997 336 S CA 0.738 58.853 58.200 -0.141 0.000 0.949 336 S CB -0.231 62.884 63.200 -0.141 0.000 0.766 336 S HN 0.477 nan 8.310 nan 0.000 0.517 337 R N 1.476 121.852 120.500 -0.207 0.000 2.334 337 R HA 0.322 4.662 4.340 0.000 0.000 0.216 337 R C 0.904 177.160 176.300 -0.073 0.000 0.905 337 R CA 0.573 56.579 56.100 -0.157 0.000 1.064 337 R CB -0.325 29.879 30.300 -0.160 0.000 1.046 337 R HN 0.591 nan 8.270 nan 0.000 0.508 338 G N 1.640 110.411 108.800 -0.049 0.000 3.251 338 G HA2 -0.162 3.798 3.960 0.000 0.000 0.680 338 G HA3 -0.162 3.798 3.960 0.000 0.000 0.680 338 G C -0.407 174.494 174.900 0.003 0.000 1.129 338 G CA -0.709 44.374 45.100 -0.028 0.000 0.994 338 G HN 0.063 nan 8.290 nan 0.000 0.450 339 L N 0.000 121.224 121.223 0.002 0.000 2.949 339 L HA 0.000 4.340 4.340 0.000 0.000 0.249 339 L CA 0.000 54.850 54.840 0.017 0.000 0.813 339 L CB 0.000 42.061 42.059 0.003 0.000 0.961 339 L HN 0.000 nan 8.230 nan 0.000 0.502