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 1e51_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQPQSVLHSG YFHPLLRAWQ TATTTLNASN LIYPIFVTDV PDDIQPITSL DATA SEQUENCE PGVARYGVKR LEEMLRPLVE EGLRCVLIFG VPSRVPKDER GSAADSEESP DATA SEQUENCE AIEAIHLLRK TFPNLLVACD VCLCPYTSHG HCGLLSXXGA FRAEESRQRL DATA SEQUENCE AEVALAYAKA GCQVVAPSDM MDGRVEAIKE ALMAHGLGNR VSVMSYSAKF DATA SEQUENCE ASCFYGPFRD AAKSSPAFGD RRCYQLPPGA RGLALRAVDR DVREGADMLM DATA SEQUENCE VKPGMPYLDI VREVKDKHPD LPLAVYHVSG EFAMLWHGAQ AGAFDLKAAV DATA SEQUENCE LEAMTAFRRA GADIIITYYT PQLLQWLK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 Q N 4.582 124.383 119.800 0.000 0.000 2.260 2 Q HA 0.780 5.120 4.340 0.001 0.000 0.238 2 Q C -2.658 173.347 176.000 0.009 0.000 0.948 2 Q CA -1.546 54.259 55.803 0.004 0.000 0.895 2 Q CB 0.571 29.313 28.738 0.006 0.000 1.218 2 Q HN 0.343 nan 8.270 nan 0.000 0.470 3 P HA -0.171 nan 4.420 nan 0.000 0.281 3 P C -0.053 177.263 177.300 0.027 0.000 1.274 3 P CA 0.046 63.159 63.100 0.021 0.000 0.794 3 P CB 0.255 31.969 31.700 0.023 0.000 1.201 4 Q N -1.668 118.154 119.800 0.038 0.000 2.181 4 Q HA -0.327 4.013 4.340 0.001 0.000 0.148 4 Q C 1.486 177.514 176.000 0.046 0.000 1.049 4 Q CA 1.932 57.760 55.803 0.042 0.000 1.352 4 Q CB -1.829 26.928 28.738 0.031 0.000 1.359 4 Q HN 0.396 nan 8.270 nan 0.000 0.917 5 S N -0.745 114.978 115.700 0.038 0.000 2.496 5 S HA 0.116 4.586 4.470 0.001 0.000 0.224 5 S C 0.460 175.092 174.600 0.053 0.000 0.996 5 S CA 0.577 58.800 58.200 0.039 0.000 0.927 5 S CB 0.339 63.553 63.200 0.023 0.000 0.774 5 S HN 0.258 nan 8.310 nan 0.000 0.524 6 V N 3.563 123.511 119.914 0.056 0.000 2.387 6 V HA 0.247 4.367 4.120 0.001 0.000 0.260 6 V C 0.728 176.908 176.094 0.144 0.000 1.054 6 V CA 0.148 62.491 62.300 0.071 0.000 0.967 6 V CB 0.918 32.770 31.823 0.048 0.000 1.036 6 V HN 0.460 nan 8.190 nan 0.000 0.481 7 L N 3.038 124.399 121.223 0.230 0.000 2.556 7 L HA 0.125 4.466 4.340 0.001 0.000 0.226 7 L C 1.977 179.128 176.870 0.469 0.000 1.089 7 L CA 0.184 55.213 54.840 0.315 0.000 0.864 7 L CB -0.242 41.995 42.059 0.295 0.000 1.067 7 L HN 0.639 nan 8.230 nan 0.000 0.477 8 H N 0.125 119.293 119.070 0.164 0.000 2.422 8 H HA -0.133 4.423 4.556 0.000 0.000 0.298 8 H C 2.508 177.877 175.328 0.068 0.000 1.098 8 H CA 1.412 57.432 56.048 -0.047 0.000 1.315 8 H CB -0.214 29.490 29.762 -0.097 0.000 1.382 8 H HN 0.327 nan 8.280 nan 0.000 0.523 9 S N -0.723 115.164 115.700 0.313 0.000 2.507 9 S HA -0.057 4.413 4.470 0.001 0.000 0.235 9 S C 2.393 177.200 174.600 0.345 0.000 0.988 9 S CA 0.660 59.095 58.200 0.392 0.000 0.944 9 S CB -0.533 62.820 63.200 0.254 0.000 0.762 9 S HN 0.490 nan 8.310 nan 0.000 0.526 10 G N 0.535 109.545 108.800 0.350 0.000 2.421 10 G HA2 0.147 4.107 3.960 0.001 0.000 0.217 10 G HA3 0.147 4.107 3.960 0.001 0.000 0.217 10 G C 0.990 176.114 174.900 0.372 0.000 1.143 10 G CA 1.050 46.354 45.100 0.340 0.000 0.784 10 G HN 0.714 nan 8.290 nan 0.000 0.541 11 Y N -2.119 118.117 120.300 -0.106 0.000 3.057 11 Y HA 0.426 4.977 4.550 0.001 0.000 0.148 11 Y C 1.724 177.278 175.900 -0.577 0.000 0.877 11 Y CA -0.823 57.102 58.100 -0.290 0.000 1.833 11 Y CB -0.977 37.391 38.460 -0.153 0.000 1.278 11 Y HN 0.482 nan 8.280 nan 0.000 0.357 12 F N -0.393 119.392 119.950 -0.275 0.000 2.896 12 F HA -0.320 4.207 4.527 0.000 0.000 0.368 12 F C -0.491 175.287 175.800 -0.036 0.000 0.642 12 F CA 1.365 59.236 58.000 -0.215 0.000 0.998 12 F CB -2.227 36.652 39.000 -0.202 0.000 1.517 12 F HN 0.708 nan 8.300 nan 0.000 0.302 13 H N 1.844 120.699 119.070 -0.358 0.000 2.771 13 H HA 0.349 4.906 4.556 0.000 0.000 0.361 13 H C -2.201 172.980 175.328 -0.244 0.000 1.108 13 H CA -1.274 54.630 56.048 -0.240 0.000 1.201 13 H CB 2.445 31.964 29.762 -0.406 0.000 1.681 13 H HN -0.233 nan 8.280 nan 0.000 0.534 14 P HA -0.205 nan 4.420 nan 0.000 0.213 14 P C 1.717 178.976 177.300 -0.067 0.000 1.176 14 P CA 0.899 63.898 63.100 -0.169 0.000 0.919 14 P CB 0.428 31.984 31.700 -0.239 0.000 0.791 15 L N -1.434 119.827 121.223 0.063 0.000 2.079 15 L HA -0.142 4.198 4.340 0.001 0.000 0.210 15 L C 2.456 178.896 176.870 -0.716 0.000 1.081 15 L CA 1.607 56.246 54.840 -0.335 0.000 0.752 15 L CB -1.550 40.253 42.059 -0.426 0.000 0.896 15 L HN -0.188 nan 8.230 nan 0.000 0.433 16 L N -0.255 120.612 121.223 -0.593 0.000 2.012 16 L HA -0.229 4.112 4.340 0.001 0.000 0.210 16 L C 2.752 179.472 176.870 -0.250 0.000 1.073 16 L CA 1.810 56.311 54.840 -0.565 0.000 0.748 16 L CB -0.724 41.024 42.059 -0.519 0.000 0.891 16 L HN 0.263 nan 8.230 nan 0.000 0.431 17 R N -1.308 119.098 120.500 -0.156 0.000 2.127 17 R HA -0.167 4.174 4.340 0.001 0.000 0.238 17 R C 2.152 178.405 176.300 -0.078 0.000 1.134 17 R CA 1.172 57.227 56.100 -0.074 0.000 0.975 17 R CB -0.489 29.785 30.300 -0.043 0.000 0.865 17 R HN 0.468 nan 8.270 nan 0.000 0.447 18 A N 0.694 123.438 122.820 -0.126 0.000 1.855 18 A HA -0.161 4.159 4.320 0.001 0.000 0.215 18 A C 1.603 179.231 177.584 0.073 0.000 1.191 18 A CA 0.959 52.958 52.037 -0.062 0.000 0.613 18 A CB -0.746 18.189 19.000 -0.107 0.000 0.829 18 A HN 0.367 nan 8.150 nan 0.000 0.442 19 W N -0.223 121.055 121.300 -0.036 0.000 2.331 19 W HA -0.150 4.510 4.660 0.000 0.000 0.291 19 W C 2.269 178.760 176.519 -0.047 0.000 1.214 19 W CA 1.488 58.809 57.345 -0.039 0.000 1.228 19 W CB -1.123 28.311 29.460 -0.044 0.000 1.135 19 W HN 0.427 nan 8.180 nan 0.000 0.537 20 Q N -0.819 119.082 119.800 0.167 0.000 2.224 20 Q HA -0.096 4.244 4.340 0.001 0.000 0.203 20 Q C 1.996 177.996 176.000 -0.001 0.000 0.970 20 Q CA 1.674 57.504 55.803 0.044 0.000 0.865 20 Q CB -0.430 28.284 28.738 -0.040 0.000 0.922 20 Q HN 0.060 nan 8.270 nan 0.000 0.445 21 T N -0.858 113.701 114.554 0.008 0.000 3.085 21 T HA 0.527 4.878 4.350 0.001 0.000 0.264 21 T C 0.131 174.839 174.700 0.013 0.000 1.019 21 T CA 0.271 62.364 62.100 -0.013 0.000 0.910 21 T CB -0.190 68.655 68.868 -0.038 0.000 1.059 21 T HN 0.305 nan 8.240 nan 0.000 0.542 22 A N 0.268 123.118 122.820 0.049 0.000 2.475 22 A HA 0.484 4.804 4.320 0.001 0.000 0.239 22 A C 1.532 179.132 177.584 0.027 0.000 1.087 22 A CA 1.045 53.113 52.037 0.052 0.000 0.779 22 A CB -0.886 18.163 19.000 0.081 0.000 1.036 22 A HN 1.307 nan 8.150 nan 0.000 0.506 23 T N -1.558 113.011 114.554 0.024 0.000 5.979 23 T HA -0.135 4.215 4.350 0.001 0.000 0.273 23 T C 1.022 175.731 174.700 0.015 0.000 2.195 23 T CA 2.735 64.845 62.100 0.017 0.000 3.693 23 T CB -2.657 66.218 68.868 0.011 0.000 0.944 23 T HN 2.418 nan 8.240 nan 0.000 1.117 24 T N -0.788 113.773 114.554 0.011 0.000 3.231 24 T HA 0.492 4.842 4.350 0.001 0.000 0.292 24 T C 0.361 175.066 174.700 0.008 0.000 1.001 24 T CA 0.846 62.950 62.100 0.007 0.000 0.920 24 T CB 0.203 69.065 68.868 -0.010 0.000 1.140 24 T HN 0.568 nan 8.240 nan 0.000 0.525 25 T N 3.535 118.099 114.554 0.016 0.000 2.870 25 T HA 0.401 4.751 4.350 0.001 0.000 0.300 25 T C -0.203 174.513 174.700 0.027 0.000 0.989 25 T CA -0.478 61.633 62.100 0.019 0.000 1.139 25 T CB 0.843 69.725 68.868 0.024 0.000 0.920 25 T HN 0.302 nan 8.240 nan 0.000 0.537 26 L N 4.159 125.400 121.223 0.031 0.000 2.325 26 L HA 0.648 4.989 4.340 0.001 0.000 0.278 26 L C -0.744 176.154 176.870 0.047 0.000 1.023 26 L CA -0.597 54.270 54.840 0.045 0.000 0.811 26 L CB 1.251 43.343 42.059 0.055 0.000 1.249 26 L HN 0.992 nan 8.230 nan 0.000 0.431 27 N N 2.323 121.051 118.700 0.046 0.000 2.859 27 N HA 0.389 5.129 4.740 0.001 0.000 0.250 27 N C 0.237 175.767 175.510 0.033 0.000 1.341 27 N CA -0.131 52.944 53.050 0.040 0.000 0.881 27 N CB 1.006 39.511 38.487 0.031 0.000 1.516 27 N HN 0.497 nan 8.380 nan 0.000 0.503 28 A N 0.953 123.787 122.820 0.024 0.000 1.968 28 A HA -0.354 3.966 4.320 0.001 0.000 0.227 28 A C 1.919 179.505 177.584 0.004 0.000 1.381 28 A CA 3.391 55.433 52.037 0.009 0.000 0.697 28 A CB -1.811 17.188 19.000 -0.002 0.000 0.836 28 A HN 1.206 nan 8.150 nan 0.000 0.497 29 S N -0.598 115.105 115.700 0.004 0.000 2.547 29 S HA -0.080 4.390 4.470 0.001 0.000 0.235 29 S C 1.438 176.038 174.600 0.000 0.000 0.980 29 S CA 0.931 59.130 58.200 -0.001 0.000 0.941 29 S CB -0.478 62.722 63.200 -0.001 0.000 0.763 29 S HN 0.642 nan 8.310 nan 0.000 0.532 30 N N 1.377 120.084 118.700 0.012 0.000 2.300 30 N HA 0.172 4.912 4.740 0.001 0.000 0.179 30 N C 0.325 175.843 175.510 0.013 0.000 1.016 30 N CA 0.524 53.584 53.050 0.018 0.000 0.876 30 N CB -0.189 38.322 38.487 0.040 0.000 0.979 30 N HN 0.471 nan 8.380 nan 0.000 0.432 31 L N 1.230 122.464 121.223 0.018 0.000 2.343 31 L HA 0.472 4.812 4.340 0.001 0.000 0.275 31 L C -0.003 176.864 176.870 -0.006 0.000 1.056 31 L CA -0.338 54.516 54.840 0.023 0.000 0.804 31 L CB 1.707 43.797 42.059 0.053 0.000 1.203 31 L HN -0.171 nan 8.230 nan 0.000 0.440 32 I N 1.956 122.509 120.570 -0.028 0.000 2.436 32 I HA 0.244 4.415 4.170 0.001 0.000 0.289 32 I C -1.257 174.843 176.117 -0.028 0.000 1.010 32 I CA -0.670 60.596 61.300 -0.057 0.000 1.098 32 I CB 2.132 40.051 38.000 -0.136 0.000 1.266 32 I HN 0.453 nan 8.210 nan 0.000 0.434 33 Y N 9.059 129.272 120.300 -0.145 0.000 2.353 33 Y HA 0.478 5.029 4.550 0.001 0.000 0.340 33 Y C -2.554 173.253 175.900 -0.155 0.000 0.972 33 Y CA -2.845 55.167 58.100 -0.147 0.000 1.157 33 Y CB 1.321 39.719 38.460 -0.103 0.000 1.157 33 Y HN 0.308 nan 8.280 nan 0.000 0.495 34 P HA 0.325 nan 4.420 nan 0.000 0.279 34 P C -0.978 175.877 177.300 -0.742 0.000 1.239 34 P CA -0.036 62.774 63.100 -0.483 0.000 0.789 34 P CB 0.781 32.275 31.700 -0.343 0.000 0.933 35 I N -1.003 119.292 120.570 -0.458 0.000 2.647 35 I HA 0.582 4.752 4.170 0.001 0.000 0.295 35 I C -1.380 174.565 176.117 -0.286 0.000 1.078 35 I CA -1.228 59.856 61.300 -0.359 0.000 1.048 35 I CB 1.987 39.908 38.000 -0.131 0.000 1.239 35 I HN 0.028 nan 8.210 nan 0.000 0.421 36 F N 5.029 125.095 119.950 0.192 0.000 2.388 36 F HA 0.569 5.096 4.527 0.001 0.000 0.358 36 F C 0.005 175.907 175.800 0.170 0.000 1.122 36 F CA -0.906 57.199 58.000 0.175 0.000 1.056 36 F CB 1.797 40.822 39.000 0.041 0.000 1.155 36 F HN 0.149 nan 8.300 nan 0.000 0.461 37 V N 2.680 122.772 119.914 0.297 0.000 2.394 37 V HA 0.513 4.634 4.120 0.001 0.000 0.282 37 V C 0.236 176.433 176.094 0.172 0.000 1.031 37 V CA -0.674 61.758 62.300 0.220 0.000 0.881 37 V CB 1.438 33.361 31.823 0.167 0.000 0.982 37 V HN 0.879 nan 8.190 nan 0.000 0.451 38 T N -0.316 114.317 114.554 0.131 0.000 2.937 38 T HA 0.347 4.698 4.350 0.001 0.000 0.283 38 T C 0.660 175.404 174.700 0.074 0.000 1.012 38 T CA -0.660 61.488 62.100 0.080 0.000 0.997 38 T CB 1.756 70.644 68.868 0.034 0.000 1.136 38 T HN 0.504 nan 8.240 nan 0.000 0.551 39 D N 0.349 120.782 120.400 0.055 0.000 2.077 39 D HA -0.061 4.579 4.640 0.001 0.000 0.193 39 D C 0.796 177.119 176.300 0.039 0.000 0.989 39 D CA 1.211 55.241 54.000 0.049 0.000 0.831 39 D CB -0.380 40.443 40.800 0.037 0.000 0.979 39 D HN 0.414 nan 8.370 nan 0.000 0.449 40 V N 3.844 123.774 119.914 0.026 0.000 2.568 40 V HA -0.101 4.020 4.120 0.001 0.000 0.270 40 V C -1.445 174.669 176.094 0.033 0.000 0.963 40 V CA -0.156 62.156 62.300 0.020 0.000 1.161 40 V CB -0.186 31.640 31.823 0.004 0.000 0.969 40 V HN 0.085 nan 8.190 nan 0.000 0.464 41 P HA -0.119 nan 4.420 nan 0.000 0.219 41 P C 0.477 177.808 177.300 0.052 0.000 1.144 41 P CA 1.348 64.475 63.100 0.045 0.000 0.806 41 P CB 0.141 31.860 31.700 0.032 0.000 0.771 42 D N -3.238 117.186 120.400 0.040 0.000 2.503 42 D HA 0.064 4.705 4.640 0.001 0.000 0.218 42 D C 0.133 176.451 176.300 0.030 0.000 1.183 42 D CA -0.231 53.795 54.000 0.043 0.000 0.827 42 D CB -0.148 40.670 40.800 0.030 0.000 1.034 42 D HN 0.092 nan 8.370 nan 0.000 0.510 43 D N 0.344 120.754 120.400 0.017 0.000 2.349 43 D HA 0.246 4.886 4.640 0.001 0.000 0.239 43 D C 0.154 176.416 176.300 -0.062 0.000 1.315 43 D CA 0.317 54.304 54.000 -0.021 0.000 0.937 43 D CB 0.712 41.497 40.800 -0.024 0.000 1.133 43 D HN -0.003 nan 8.370 nan 0.000 0.489 44 I N 0.055 120.540 120.570 -0.142 0.000 2.696 44 I HA 0.065 4.235 4.170 0.001 0.000 0.311 44 I C -0.404 175.534 176.117 -0.298 0.000 1.500 44 I CA -0.019 61.093 61.300 -0.313 0.000 0.753 44 I CB -0.417 37.446 38.000 -0.228 0.000 2.017 44 I HN 0.449 nan 8.210 nan 0.000 0.702 45 Q N 3.557 123.226 119.800 -0.219 0.000 2.362 45 Q HA 0.134 4.475 4.340 0.001 0.000 0.305 45 Q C -2.561 173.313 176.000 -0.211 0.000 1.120 45 Q CA -0.366 55.330 55.803 -0.179 0.000 1.011 45 Q CB -1.081 27.567 28.738 -0.150 0.000 1.048 45 Q HN 0.313 nan 8.270 nan 0.000 0.386 46 P HA 0.311 nan 4.420 nan 0.000 0.281 46 P C -0.703 176.499 177.300 -0.164 0.000 1.286 46 P CA -0.206 62.798 63.100 -0.160 0.000 0.772 46 P CB 0.404 32.036 31.700 -0.113 0.000 0.862 47 I N 3.783 124.234 120.570 -0.199 0.000 2.517 47 I HA -0.005 4.166 4.170 0.001 0.000 0.285 47 I C 2.053 178.054 176.117 -0.193 0.000 1.106 47 I CA 0.140 61.296 61.300 -0.240 0.000 1.402 47 I CB 0.563 38.353 38.000 -0.349 0.000 1.399 47 I HN 0.389 nan 8.210 nan 0.000 0.535 48 T N 0.657 115.118 114.554 -0.155 0.000 2.978 48 T HA -0.064 4.286 4.350 0.001 0.000 0.262 48 T C 2.011 176.652 174.700 -0.097 0.000 1.063 48 T CA 0.813 62.849 62.100 -0.107 0.000 1.140 48 T CB -0.148 68.680 68.868 -0.068 0.000 0.886 48 T HN 0.707 nan 8.240 nan 0.000 0.470 49 S N 1.418 117.047 115.700 -0.119 0.000 2.419 49 S HA 0.242 4.712 4.470 0.001 0.000 0.235 49 S C 1.134 175.680 174.600 -0.091 0.000 1.019 49 S CA 0.741 58.889 58.200 -0.086 0.000 0.982 49 S CB -0.675 62.459 63.200 -0.110 0.000 0.789 49 S HN 0.563 nan 8.310 nan 0.000 0.490 50 L N 2.778 123.879 121.223 -0.204 0.000 2.387 50 L HA 0.301 4.641 4.340 0.001 0.000 0.259 50 L C -2.649 174.040 176.870 -0.302 0.000 1.050 50 L CA -2.008 52.649 54.840 -0.305 0.000 0.922 50 L CB 1.449 43.137 42.059 -0.619 0.000 1.280 50 L HN -0.017 nan 8.230 nan 0.000 0.449 51 P HA -0.020 nan 4.420 nan 0.000 0.258 51 P C 0.941 177.955 177.300 -0.476 0.000 1.187 51 P CA 1.070 63.883 63.100 -0.479 0.000 0.767 51 P CB 0.938 32.102 31.700 -0.893 0.000 0.770 52 G N 1.873 110.539 108.800 -0.224 0.000 2.213 52 G HA2 -0.183 3.777 3.960 0.001 0.000 0.226 52 G HA3 -0.183 3.777 3.960 0.001 0.000 0.226 52 G C -0.113 174.763 174.900 -0.041 0.000 0.992 52 G CA -0.167 44.878 45.100 -0.092 0.000 0.632 52 G HN 0.524 nan 8.290 nan 0.000 0.511 53 V N 1.053 120.891 119.914 -0.127 0.000 2.532 53 V HA 0.881 5.002 4.120 0.001 0.000 0.295 53 V C 0.604 176.673 176.094 -0.041 0.000 1.041 53 V CA 0.240 62.506 62.300 -0.056 0.000 0.926 53 V CB 1.385 33.073 31.823 -0.226 0.000 0.992 53 V HN 1.357 nan 8.190 nan 0.000 0.457 54 A N 4.743 127.613 122.820 0.083 0.000 2.552 54 A HA 0.886 5.206 4.320 0.001 0.000 0.288 54 A C -0.639 176.941 177.584 -0.006 0.000 1.193 54 A CA -0.927 51.069 52.037 -0.069 0.000 0.713 54 A CB 1.634 20.498 19.000 -0.226 0.000 1.305 54 A HN 0.720 nan 8.150 nan 0.000 0.424 55 R N -1.102 119.263 120.500 -0.225 0.000 2.674 55 R HA 0.703 5.044 4.340 0.001 0.000 0.266 55 R C -1.776 174.321 176.300 -0.338 0.000 1.016 55 R CA -0.237 55.824 56.100 -0.064 0.000 1.062 55 R CB 1.254 31.503 30.300 -0.084 0.000 1.142 55 R HN 0.676 nan 8.270 nan 0.000 0.517 56 Y N -1.530 118.829 120.300 0.097 0.000 2.544 56 Y HA 0.404 4.955 4.550 0.001 0.000 0.342 56 Y C 0.419 176.362 175.900 0.072 0.000 1.062 56 Y CA -0.904 57.244 58.100 0.079 0.000 1.023 56 Y CB 2.288 40.804 38.460 0.093 0.000 1.308 56 Y HN 0.712 nan 8.280 nan 0.000 0.457 57 G N 0.629 109.552 108.800 0.205 0.000 2.400 57 G HA2 0.413 4.374 3.960 0.001 0.000 0.301 57 G HA3 0.413 4.374 3.960 0.001 0.000 0.301 57 G C 0.634 175.621 174.900 0.146 0.000 1.154 57 G CA -0.565 44.619 45.100 0.140 0.000 0.852 57 G HN 0.606 nan 8.290 nan 0.000 0.511 58 V N 2.219 122.198 119.914 0.107 0.000 2.250 58 V HA -0.262 3.858 4.120 0.001 0.000 0.253 58 V C 3.321 179.463 176.094 0.080 0.000 1.065 58 V CA 3.084 65.438 62.300 0.089 0.000 1.039 58 V CB -0.999 30.862 31.823 0.063 0.000 0.647 58 V HN 0.903 nan 8.190 nan 0.000 0.446 59 K N 0.691 121.132 120.400 0.068 0.000 2.640 59 K HA -0.115 4.206 4.320 0.001 0.000 0.193 59 K C 1.438 178.081 176.600 0.071 0.000 1.036 59 K CA 1.524 57.844 56.287 0.056 0.000 0.962 59 K CB -0.822 31.704 32.500 0.043 0.000 0.791 59 K HN 0.871 nan 8.250 nan 0.000 0.491 60 R N -1.868 118.695 120.500 0.104 0.000 2.517 60 R HA 0.226 4.566 4.340 0.001 0.000 0.434 60 R C 0.675 177.060 176.300 0.141 0.000 0.884 60 R CA -0.355 55.821 56.100 0.127 0.000 1.090 60 R CB -0.633 29.760 30.300 0.155 0.000 1.601 60 R HN 0.063 nan 8.270 nan 0.000 0.579 61 L N 2.451 123.737 121.223 0.105 0.000 2.068 61 L HA 0.025 4.365 4.340 0.001 0.000 0.204 61 L C 2.251 179.151 176.870 0.050 0.000 1.076 61 L CA 2.154 57.023 54.840 0.049 0.000 0.753 61 L CB -0.203 41.908 42.059 0.087 0.000 0.910 61 L HN 0.447 nan 8.230 nan 0.000 0.439 62 E N -1.277 119.004 120.200 0.135 0.000 2.472 62 E HA -0.210 4.140 4.350 0.001 0.000 0.200 62 E C 1.467 178.181 176.600 0.190 0.000 1.046 62 E CA 1.029 57.591 56.400 0.269 0.000 0.871 62 E CB -0.263 29.526 29.700 0.149 0.000 0.806 62 E HN 0.599 nan 8.360 nan 0.000 0.533 63 E N 0.772 121.026 120.200 0.089 0.000 2.112 63 E HA -0.135 4.216 4.350 0.001 0.000 0.190 63 E C 2.017 178.632 176.600 0.025 0.000 0.979 63 E CA 1.513 57.953 56.400 0.067 0.000 0.814 63 E CB -0.098 29.647 29.700 0.074 0.000 0.762 63 E HN 0.477 nan 8.360 nan 0.000 0.460 64 M N -0.752 118.814 119.600 -0.057 0.000 2.447 64 M HA 0.083 4.563 4.480 0.001 0.000 0.264 64 M C 1.521 177.743 176.300 -0.130 0.000 1.095 64 M CA 1.443 56.667 55.300 -0.125 0.000 1.125 64 M CB 0.074 32.448 32.600 -0.377 0.000 1.389 64 M HN -0.064 nan 8.290 nan 0.000 0.459 65 L N -0.797 120.362 121.223 -0.107 0.000 2.354 65 L HA 0.209 4.549 4.340 0.001 0.000 0.212 65 L C 2.650 179.382 176.870 -0.230 0.000 1.091 65 L CA 0.229 54.949 54.840 -0.201 0.000 0.828 65 L CB -0.366 41.527 42.059 -0.277 0.000 0.973 65 L HN 0.279 nan 8.230 nan 0.000 0.461 66 R N 1.033 121.537 120.500 0.006 0.000 2.094 66 R HA -0.156 4.184 4.340 0.001 0.000 0.239 66 R C -0.505 175.786 176.300 -0.015 0.000 1.137 66 R CA 1.990 58.148 56.100 0.097 0.000 0.943 66 R CB -1.217 29.186 30.300 0.171 0.000 0.850 66 R HN 0.229 nan 8.270 nan 0.000 0.433 67 P HA -0.138 nan 4.420 nan 0.000 0.219 67 P C 1.100 178.343 177.300 -0.095 0.000 1.150 67 P CA 1.326 64.398 63.100 -0.047 0.000 0.814 67 P CB 0.012 31.692 31.700 -0.033 0.000 0.787 68 L N -0.699 120.434 121.223 -0.151 0.000 2.005 68 L HA -0.107 4.233 4.340 0.001 0.000 0.207 68 L C 2.816 179.570 176.870 -0.194 0.000 1.072 68 L CA 1.196 55.916 54.840 -0.199 0.000 0.744 68 L CB -1.330 40.564 42.059 -0.275 0.000 0.895 68 L HN -0.175 nan 8.230 nan 0.000 0.433 69 V N 0.658 120.421 119.914 -0.252 0.000 2.231 69 V HA -0.337 3.783 4.120 0.001 0.000 0.248 69 V C 3.048 179.072 176.094 -0.117 0.000 1.054 69 V CA 2.513 64.669 62.300 -0.240 0.000 1.015 69 V CB -1.092 30.494 31.823 -0.395 0.000 0.638 69 V HN 0.642 nan 8.190 nan 0.000 0.444 70 E N -0.774 119.382 120.200 -0.074 0.000 2.331 70 E HA -0.303 4.047 4.350 0.001 0.000 0.199 70 E C 1.929 178.506 176.600 -0.038 0.000 1.008 70 E CA 1.483 57.866 56.400 -0.029 0.000 0.843 70 E CB -0.608 29.089 29.700 -0.005 0.000 0.761 70 E HN 0.798 nan 8.360 nan 0.000 0.507 71 E N -1.839 118.322 120.200 -0.064 0.000 2.479 71 E HA 0.283 4.633 4.350 0.001 0.000 0.193 71 E C 1.210 177.775 176.600 -0.059 0.000 1.049 71 E CA 0.474 56.839 56.400 -0.060 0.000 0.870 71 E CB 0.075 29.727 29.700 -0.080 0.000 0.944 71 E HN 0.518 nan 8.360 nan 0.000 0.492 72 G N 0.898 109.660 108.800 -0.063 0.000 2.192 72 G HA2 -0.225 3.736 3.960 0.001 0.000 0.193 72 G HA3 -0.225 3.736 3.960 0.001 0.000 0.193 72 G C -0.097 174.764 174.900 -0.066 0.000 0.999 72 G CA -0.024 45.046 45.100 -0.051 0.000 0.659 72 G HN 0.227 nan 8.290 nan 0.000 0.503 73 L N 1.297 122.459 121.223 -0.102 0.000 2.490 73 L HA 0.573 4.914 4.340 0.001 0.000 0.274 73 L C 1.407 178.223 176.870 -0.091 0.000 1.201 73 L CA 0.490 55.263 54.840 -0.113 0.000 0.869 73 L CB 0.453 42.409 42.059 -0.173 0.000 1.123 73 L HN 0.170 nan 8.230 nan 0.000 0.484 74 R N 3.296 123.758 120.500 -0.064 0.000 2.369 74 R HA 0.267 4.608 4.340 0.001 0.000 0.210 74 R C -0.359 175.914 176.300 -0.044 0.000 0.881 74 R CA 0.333 56.404 56.100 -0.048 0.000 1.031 74 R CB -0.173 30.108 30.300 -0.031 0.000 1.184 74 R HN 0.642 nan 8.270 nan 0.000 0.581 75 C N 0.898 120.172 119.300 -0.043 0.000 3.082 75 C HA 0.703 5.163 4.460 0.001 0.000 0.324 75 C C -1.134 173.838 174.990 -0.031 0.000 1.210 75 C CA -0.631 58.363 59.018 -0.041 0.000 1.366 75 C CB 1.444 29.157 27.740 -0.045 0.000 1.756 75 C HN 0.181 nan 8.230 nan 0.000 0.485 76 V N 4.041 123.930 119.914 -0.042 0.000 2.789 76 V HA 0.675 4.796 4.120 0.001 0.000 0.311 76 V C -1.214 174.821 176.094 -0.097 0.000 1.073 76 V CA -0.734 61.537 62.300 -0.047 0.000 0.921 76 V CB 1.729 33.537 31.823 -0.025 0.000 1.009 76 V HN 1.010 nan 8.190 nan 0.000 0.426 77 L N 4.603 125.735 121.223 -0.151 0.000 2.295 77 L HA 0.626 4.966 4.340 0.001 0.000 0.285 77 L C -0.715 176.004 176.870 -0.252 0.000 1.035 77 L CA -0.688 54.025 54.840 -0.213 0.000 0.806 77 L CB 1.508 43.420 42.059 -0.245 0.000 1.214 77 L HN 0.705 nan 8.230 nan 0.000 0.426 78 I N 4.249 124.669 120.570 -0.249 0.000 2.359 78 I HA 0.280 4.451 4.170 0.001 0.000 0.294 78 I C -0.933 175.036 176.117 -0.246 0.000 0.987 78 I CA -0.284 60.916 61.300 -0.166 0.000 1.225 78 I CB 1.251 39.213 38.000 -0.063 0.000 1.366 78 I HN 0.372 nan 8.210 nan 0.000 0.466 79 F N 3.355 123.323 119.950 0.030 0.000 2.467 79 F HA 0.549 5.076 4.527 0.000 0.000 0.336 79 F C 0.747 176.650 175.800 0.173 0.000 1.123 79 F CA -0.675 57.409 58.000 0.140 0.000 0.964 79 F CB 2.003 41.105 39.000 0.171 0.000 1.136 79 F HN 0.384 nan 8.300 nan 0.000 0.447 80 G N 2.198 111.225 108.800 0.378 0.000 2.319 80 G HA2 0.520 4.481 3.960 0.001 0.000 0.308 80 G HA3 0.520 4.481 3.960 0.001 0.000 0.308 80 G C -1.226 173.729 174.900 0.092 0.000 1.117 80 G CA -0.499 44.788 45.100 0.310 0.000 0.903 80 G HN 0.464 nan 8.290 nan 0.000 0.436 81 V N 5.492 125.459 119.914 0.089 0.000 2.235 81 V HA 0.246 4.366 4.120 0.001 0.000 0.266 81 V C -1.884 174.207 176.094 -0.005 0.000 1.055 81 V CA -1.532 60.747 62.300 -0.035 0.000 0.844 81 V CB 1.303 33.105 31.823 -0.036 0.000 1.097 81 V HN 0.697 nan 8.190 nan 0.000 0.453 82 P HA 0.100 nan 4.420 nan 0.000 0.266 82 P C 0.833 178.141 177.300 0.014 0.000 1.419 82 P CA 0.276 63.418 63.100 0.070 0.000 1.112 82 P CB 1.005 32.818 31.700 0.188 0.000 1.438 83 S N 3.194 118.897 115.700 0.005 0.000 2.387 83 S HA -0.037 4.434 4.470 0.001 0.000 0.221 83 S C 1.837 176.436 174.600 -0.002 0.000 1.041 83 S CA 0.352 58.543 58.200 -0.014 0.000 0.959 83 S CB -0.712 62.472 63.200 -0.026 0.000 0.843 83 S HN 0.371 nan 8.310 nan 0.000 0.488 84 R N 1.095 121.601 120.500 0.010 0.000 2.555 84 R HA 0.778 5.118 4.340 0.001 0.000 0.272 84 R C 0.364 176.676 176.300 0.020 0.000 1.089 84 R CA 0.471 56.578 56.100 0.011 0.000 1.126 84 R CB -1.688 28.619 30.300 0.011 0.000 1.250 84 R HN 0.825 nan 8.270 nan 0.000 0.551 85 V N -0.881 119.050 119.914 0.028 0.000 3.156 85 V HA 0.912 5.032 4.120 0.001 0.000 0.311 85 V C -2.555 173.559 176.094 0.032 0.000 1.208 85 V CA -2.373 59.949 62.300 0.037 0.000 1.063 85 V CB 2.464 34.325 31.823 0.064 0.000 1.098 85 V HN 0.287 nan 8.190 nan 0.000 0.452 86 P HA 0.485 nan 4.420 nan 0.000 0.301 86 P C -1.440 175.882 177.300 0.036 0.000 1.337 86 P CA -0.499 62.616 63.100 0.025 0.000 0.889 86 P CB 1.423 33.134 31.700 0.018 0.000 1.050 87 K N 1.767 122.178 120.400 0.019 0.000 2.244 87 K HA 0.394 4.715 4.320 0.001 0.000 0.263 87 K C 0.623 177.215 176.600 -0.014 0.000 1.103 87 K CA -0.172 56.122 56.287 0.012 0.000 0.966 87 K CB 0.034 32.521 32.500 -0.022 0.000 1.429 87 K HN 0.623 nan 8.250 nan 0.000 0.434 88 D N 1.439 121.839 120.400 -0.001 0.000 2.346 88 D HA -0.064 4.577 4.640 0.001 0.000 0.249 88 D C 0.986 177.267 176.300 -0.032 0.000 1.308 88 D CA -0.066 53.929 54.000 -0.008 0.000 0.987 88 D CB 0.473 41.276 40.800 0.004 0.000 1.114 88 D HN 0.532 nan 8.370 nan 0.000 0.529 89 E N -1.423 118.774 120.200 -0.005 0.000 2.112 89 E HA 0.017 4.367 4.350 0.001 0.000 0.190 89 E C 2.383 179.008 176.600 0.043 0.000 0.979 89 E CA 2.127 58.539 56.400 0.020 0.000 0.814 89 E CB -0.173 29.552 29.700 0.042 0.000 0.762 89 E HN 0.494 nan 8.360 nan 0.000 0.460 90 R N 0.248 120.765 120.500 0.029 0.000 2.310 90 R HA 0.282 4.623 4.340 0.001 0.000 0.202 90 R C 1.581 177.894 176.300 0.023 0.000 0.933 90 R CA 0.979 57.099 56.100 0.033 0.000 1.054 90 R CB -1.275 29.035 30.300 0.017 0.000 0.985 90 R HN 0.413 nan 8.270 nan 0.000 0.489 91 G N -1.242 107.565 108.800 0.011 0.000 2.323 91 G HA2 -0.071 3.889 3.960 0.001 0.000 0.292 91 G HA3 -0.071 3.889 3.960 0.001 0.000 0.292 91 G C 1.080 175.983 174.900 0.005 0.000 1.040 91 G CA 0.923 46.042 45.100 0.032 0.000 0.942 91 G HN 1.388 nan 8.290 nan 0.000 0.506 92 S N -1.035 114.661 115.700 -0.007 0.000 2.584 92 S HA 0.418 4.888 4.470 0.001 0.000 0.240 92 S C 2.048 176.614 174.600 -0.057 0.000 0.975 92 S CA 1.551 59.733 58.200 -0.030 0.000 0.949 92 S CB -0.032 63.160 63.200 -0.013 0.000 0.761 92 S HN 1.949 nan 8.310 nan 0.000 0.536 93 A N -0.146 122.641 122.820 -0.055 0.000 2.275 93 A HA 0.705 5.025 4.320 0.001 0.000 0.212 93 A C 2.130 179.415 177.584 -0.498 0.000 1.201 93 A CA 0.937 52.927 52.037 -0.078 0.000 0.843 93 A CB -0.363 18.724 19.000 0.145 0.000 0.873 93 A HN 0.683 nan 8.150 nan 0.000 0.492 94 A N 0.907 123.318 122.820 -0.681 0.000 1.855 94 A HA -0.014 4.306 4.320 0.001 0.000 0.213 94 A C 1.505 178.856 177.584 -0.389 0.000 1.195 94 A CA 1.572 52.964 52.037 -1.075 0.000 0.610 94 A CB -0.099 18.587 19.000 -0.522 0.000 0.837 94 A HN 0.547 nan 8.150 nan 0.000 0.444 95 D N -2.194 118.111 120.400 -0.158 0.000 2.582 95 D HA 0.363 5.004 4.640 0.001 0.000 0.246 95 D C 0.949 177.247 176.300 -0.003 0.000 1.334 95 D CA 0.781 54.806 54.000 0.042 0.000 0.805 95 D CB -0.432 40.437 40.800 0.116 0.000 1.087 95 D HN 0.353 nan 8.370 nan 0.000 0.499 96 S N 0.998 116.671 115.700 -0.046 0.000 2.118 96 S HA 0.378 4.848 4.470 0.001 0.000 0.175 96 S C 1.471 176.063 174.600 -0.014 0.000 1.365 96 S CA 0.883 59.069 58.200 -0.025 0.000 1.837 96 S CB -0.745 62.437 63.200 -0.030 0.000 0.537 96 S HN 0.351 nan 8.310 nan 0.000 0.374 97 E N -0.498 119.695 120.200 -0.012 0.000 4.220 97 E HA 0.306 4.656 4.350 0.001 0.000 0.565 97 E C 1.261 177.857 176.600 -0.006 0.000 0.551 97 E CA 1.100 57.495 56.400 -0.008 0.000 3.748 97 E CB -1.629 28.067 29.700 -0.007 0.000 1.795 97 E HN 1.174 nan 8.360 nan 0.000 0.339 98 E N 0.512 120.707 120.200 -0.007 0.000 2.346 98 E HA 0.420 4.770 4.350 0.001 0.000 0.317 98 E C 0.446 177.050 176.600 0.007 0.000 1.404 98 E CA 0.505 56.904 56.400 -0.001 0.000 1.534 98 E CB -1.029 28.666 29.700 -0.007 0.000 1.309 98 E HN 0.659 nan 8.360 nan 0.000 0.499 99 S N 2.436 118.132 115.700 -0.007 0.000 2.549 99 S HA 0.128 4.598 4.470 0.001 0.000 0.286 99 S C -0.793 173.821 174.600 0.022 0.000 1.314 99 S CA -0.567 57.631 58.200 -0.003 0.000 1.062 99 S CB 1.158 64.320 63.200 -0.063 0.000 0.865 99 S HN 0.341 nan 8.310 nan 0.000 0.498 100 P HA -0.195 nan 4.420 nan 0.000 0.217 100 P C 1.170 178.509 177.300 0.065 0.000 1.148 100 P CA 1.883 65.038 63.100 0.092 0.000 0.834 100 P CB -0.127 31.657 31.700 0.141 0.000 0.783 101 A N 0.167 123.011 122.820 0.041 0.000 1.854 101 A HA -0.083 4.237 4.320 0.001 0.000 0.214 101 A C 2.414 179.880 177.584 -0.196 0.000 1.192 101 A CA 1.150 53.148 52.037 -0.065 0.000 0.611 101 A CB -1.407 17.530 19.000 -0.105 0.000 0.832 101 A HN 0.090 nan 8.150 nan 0.000 0.442 102 I N -0.009 120.407 120.570 -0.256 0.000 2.335 102 I HA -0.273 3.898 4.170 0.001 0.000 0.251 102 I C 2.366 178.487 176.117 0.007 0.000 1.129 102 I CA 1.530 62.704 61.300 -0.210 0.000 1.402 102 I CB -0.502 37.415 38.000 -0.138 0.000 1.069 102 I HN 0.472 nan 8.210 nan 0.000 0.424 103 E N 0.900 121.119 120.200 0.031 0.000 2.150 103 E HA -0.178 4.173 4.350 0.001 0.000 0.193 103 E C 2.321 178.964 176.600 0.072 0.000 0.985 103 E CA 1.224 57.670 56.400 0.076 0.000 0.814 103 E CB -0.097 29.630 29.700 0.045 0.000 0.752 103 E HN 0.532 nan 8.360 nan 0.000 0.466 104 A N 1.181 124.017 122.820 0.026 0.000 1.898 104 A HA -0.077 4.243 4.320 0.001 0.000 0.214 104 A C 2.148 179.728 177.584 -0.006 0.000 1.183 104 A CA 0.553 52.605 52.037 0.026 0.000 0.622 104 A CB -0.420 18.595 19.000 0.025 0.000 0.824 104 A HN 0.095 nan 8.150 nan 0.000 0.444 105 I N -0.712 119.805 120.570 -0.088 0.000 2.194 105 I HA -0.315 3.855 4.170 0.001 0.000 0.246 105 I C 2.505 178.534 176.117 -0.147 0.000 1.093 105 I CA 1.466 62.669 61.300 -0.161 0.000 1.355 105 I CB -0.578 37.238 38.000 -0.307 0.000 1.046 105 I HN 0.420 nan 8.210 nan 0.000 0.413 106 H N -0.048 118.992 119.070 -0.049 0.000 2.326 106 H HA -0.127 4.429 4.556 0.001 0.000 0.301 106 H C 2.104 177.413 175.328 -0.031 0.000 1.081 106 H CA 1.525 57.550 56.048 -0.037 0.000 1.334 106 H CB -0.243 29.495 29.762 -0.040 0.000 1.385 106 H HN 0.220 nan 8.280 nan 0.000 0.504 107 L N 1.076 122.361 121.223 0.104 0.000 1.961 107 L HA -0.138 4.202 4.340 0.001 0.000 0.210 107 L C 2.445 179.322 176.870 0.012 0.000 1.072 107 L CA 1.384 56.247 54.840 0.039 0.000 0.749 107 L CB -1.072 41.010 42.059 0.038 0.000 0.889 107 L HN 0.109 nan 8.230 nan 0.000 0.432 108 L N -0.587 120.673 121.223 0.062 0.000 2.043 108 L HA -0.250 4.090 4.340 0.001 0.000 0.212 108 L C 2.834 179.767 176.870 0.106 0.000 1.075 108 L CA 1.186 56.113 54.840 0.146 0.000 0.752 108 L CB -0.760 41.392 42.059 0.156 0.000 0.891 108 L HN 0.314 nan 8.230 nan 0.000 0.432 109 R N 0.519 121.043 120.500 0.041 0.000 2.092 109 R HA -0.133 4.207 4.340 0.001 0.000 0.231 109 R C 2.518 178.823 176.300 0.009 0.000 1.119 109 R CA 1.792 57.906 56.100 0.023 0.000 0.970 109 R CB -0.578 29.712 30.300 -0.017 0.000 0.864 109 R HN 0.405 nan 8.270 nan 0.000 0.440 110 K N 0.154 120.547 120.400 -0.012 0.000 2.243 110 K HA 0.025 4.346 4.320 0.001 0.000 0.201 110 K C 2.101 178.636 176.600 -0.109 0.000 1.051 110 K CA 1.342 57.606 56.287 -0.038 0.000 0.970 110 K CB -0.801 31.686 32.500 -0.023 0.000 0.755 110 K HN 0.216 nan 8.250 nan 0.000 0.465 111 T N 0.327 114.758 114.554 -0.205 0.000 2.732 111 T HA 0.136 4.487 4.350 0.001 0.000 0.261 111 T C 0.076 174.443 174.700 -0.554 0.000 1.040 111 T CA 0.906 62.714 62.100 -0.488 0.000 1.145 111 T CB -0.189 68.180 68.868 -0.833 0.000 0.866 111 T HN 0.379 nan 8.240 nan 0.000 0.427 112 F N 2.180 122.125 119.950 -0.007 0.000 2.319 112 F HA 0.348 4.876 4.527 0.000 0.000 0.356 112 F C -1.680 174.114 175.800 -0.010 0.000 1.100 112 F CA -2.929 55.065 58.000 -0.010 0.000 1.220 112 F CB 0.961 39.953 39.000 -0.013 0.000 1.506 112 F HN 0.015 nan 8.300 nan 0.000 0.512 113 P HA -0.169 nan 4.420 nan 0.000 0.226 113 P C 0.239 177.576 177.300 0.062 0.000 1.146 113 P CA 1.450 64.585 63.100 0.058 0.000 0.773 113 P CB 0.294 32.010 31.700 0.027 0.000 0.772 114 N N -1.149 117.601 118.700 0.083 0.000 2.282 114 N HA 0.066 4.806 4.740 0.001 0.000 0.185 114 N C 0.464 175.999 175.510 0.043 0.000 1.099 114 N CA -0.562 52.519 53.050 0.053 0.000 0.878 114 N CB 0.077 38.591 38.487 0.045 0.000 0.993 114 N HN 0.056 nan 8.380 nan 0.000 0.481 115 L N 2.224 123.487 121.223 0.067 0.000 2.416 115 L HA 0.120 4.460 4.340 0.001 0.000 0.272 115 L C -0.172 176.708 176.870 0.015 0.000 1.161 115 L CA 0.186 55.039 54.840 0.023 0.000 0.845 115 L CB 0.548 42.618 42.059 0.019 0.000 1.119 115 L HN 0.065 nan 8.230 nan 0.000 0.464 116 L N 7.117 128.335 121.223 -0.008 0.000 2.312 116 L HA 0.265 4.606 4.340 0.001 0.000 0.287 116 L C -0.761 176.097 176.870 -0.020 0.000 1.091 116 L CA -0.326 54.506 54.840 -0.013 0.000 0.846 116 L CB 0.904 42.950 42.059 -0.022 0.000 1.219 116 L HN 0.418 nan 8.230 nan 0.000 0.439 117 V N 5.283 125.188 119.914 -0.015 0.000 2.488 117 V HA 0.422 4.542 4.120 0.001 0.000 0.277 117 V C 0.695 176.769 176.094 -0.033 0.000 1.046 117 V CA -0.418 61.868 62.300 -0.023 0.000 0.986 117 V CB 0.982 32.793 31.823 -0.020 0.000 0.989 117 V HN 0.888 nan 8.190 nan 0.000 0.475 118 A N 4.581 127.372 122.820 -0.048 0.000 2.355 118 A HA 0.704 5.025 4.320 0.001 0.000 0.317 118 A C -0.727 176.821 177.584 -0.060 0.000 1.094 118 A CA -0.385 51.620 52.037 -0.053 0.000 0.764 118 A CB 1.470 20.425 19.000 -0.076 0.000 1.230 118 A HN 0.798 nan 8.150 nan 0.000 0.448 119 C N 2.129 121.419 119.300 -0.017 0.000 2.364 119 C HA 0.394 4.855 4.460 0.001 0.000 0.324 119 C C 0.029 175.010 174.990 -0.015 0.000 1.234 119 C CA -0.812 58.226 59.018 0.034 0.000 1.417 119 C CB 0.574 28.478 27.740 0.274 0.000 2.101 119 C HN 0.934 nan 8.230 nan 0.000 0.466 120 D N 2.279 122.577 120.400 -0.170 0.000 2.455 120 D HA 0.155 4.795 4.640 0.001 0.000 0.241 120 D C -0.781 175.479 176.300 -0.068 0.000 1.138 120 D CA 0.713 54.604 54.000 -0.183 0.000 0.877 120 D CB 0.977 41.456 40.800 -0.535 0.000 1.187 120 D HN 0.321 nan 8.370 nan 0.000 0.451 121 V N 4.633 124.474 119.914 -0.122 0.000 2.443 121 V HA 0.364 4.484 4.120 0.001 0.000 0.293 121 V C 0.189 176.197 176.094 -0.144 0.000 1.021 121 V CA -0.613 61.556 62.300 -0.218 0.000 0.848 121 V CB 1.248 32.892 31.823 -0.300 0.000 0.998 121 V HN 0.805 nan 8.190 nan 0.000 0.424 122 C N 4.332 123.592 119.300 -0.066 0.000 3.254 122 C HA 0.579 5.040 4.460 0.001 0.000 0.374 122 C C -0.233 174.801 174.990 0.073 0.000 1.710 122 C CA -0.337 58.668 59.018 -0.022 0.000 1.149 122 C CB 1.275 29.010 27.740 -0.008 0.000 2.019 122 C HN 0.807 nan 8.230 nan 0.000 0.427 123 L N 1.714 122.987 121.223 0.083 0.000 3.298 123 L HA 0.237 4.578 4.340 0.001 0.000 0.296 123 L C 1.463 178.415 176.870 0.137 0.000 1.237 123 L CA 0.158 55.078 54.840 0.132 0.000 1.038 123 L CB 0.175 42.277 42.059 0.072 0.000 1.423 123 L HN 0.869 nan 8.230 nan 0.000 0.605 124 C N -0.883 118.488 119.300 0.119 0.000 2.551 124 C HA 0.242 4.702 4.460 0.001 0.000 0.277 124 C C -0.188 174.809 174.990 0.012 0.000 1.349 124 C CA 0.189 59.263 59.018 0.094 0.000 1.750 124 C CB -0.791 27.023 27.740 0.123 0.000 2.058 124 C HN 0.240 nan 8.230 nan 0.000 0.518 125 P HA 0.164 nan 4.420 nan 0.000 0.261 125 P C -0.233 176.746 177.300 -0.536 0.000 1.352 125 P CA 0.878 63.802 63.100 -0.293 0.000 0.891 125 P CB -0.421 31.075 31.700 -0.340 0.000 1.383 126 Y N -0.726 119.569 120.300 -0.008 0.000 2.610 126 Y HA 0.154 4.705 4.550 0.001 0.000 0.254 126 Y C 1.108 176.952 175.900 -0.093 0.000 1.110 126 Y CA -0.142 57.942 58.100 -0.028 0.000 1.238 126 Y CB 0.140 38.603 38.460 0.005 0.000 1.322 126 Y HN -0.132 nan 8.280 nan 0.000 0.547 127 T N -3.255 111.260 114.554 -0.065 0.000 2.859 127 T HA 0.286 4.636 4.350 0.001 0.000 0.281 127 T C 1.113 175.570 174.700 -0.404 0.000 1.005 127 T CA -0.271 61.638 62.100 -0.318 0.000 1.025 127 T CB 2.168 70.653 68.868 -0.638 0.000 0.977 127 T HN -0.021 nan 8.240 nan 0.000 0.458 128 S N 0.784 116.261 115.700 -0.371 0.000 2.383 128 S HA -0.158 4.313 4.470 0.001 0.000 0.227 128 S C 1.872 176.345 174.600 -0.212 0.000 1.026 128 S CA 1.732 59.805 58.200 -0.212 0.000 0.981 128 S CB -0.740 62.406 63.200 -0.091 0.000 0.818 128 S HN 0.997 nan 8.310 nan 0.000 0.472 129 H N -0.852 118.111 119.070 -0.179 0.000 2.457 129 H HA 0.299 4.855 4.556 0.001 0.000 0.294 129 H C 1.667 176.829 175.328 -0.277 0.000 1.064 129 H CA 1.395 57.199 56.048 -0.407 0.000 1.330 129 H CB -0.732 28.261 29.762 -1.281 0.000 1.395 129 H HN 0.456 nan 8.280 nan 0.000 0.541 130 G N -0.320 108.405 108.800 -0.124 0.000 2.424 130 G HA2 -0.272 3.688 3.960 0.001 0.000 0.207 130 G HA3 -0.272 3.688 3.960 0.001 0.000 0.207 130 G C 0.157 175.258 174.900 0.335 0.000 1.061 130 G CA 0.033 45.193 45.100 0.100 0.000 0.657 130 G HN 0.687 nan 8.290 nan 0.000 0.508 131 H N 0.276 119.582 119.070 0.393 0.000 2.913 131 H HA 0.229 4.785 4.556 0.001 0.000 0.365 131 H C 0.795 176.270 175.328 0.245 0.000 1.155 131 H CA 0.306 56.530 56.048 0.293 0.000 1.417 131 H CB 0.431 30.289 29.762 0.161 0.000 1.386 131 H HN 0.392 nan 8.280 nan 0.000 0.614 132 C N 2.711 122.132 119.300 0.202 0.000 2.439 132 C HA 0.469 4.929 4.460 0.001 0.000 0.411 132 C C 1.041 175.944 174.990 -0.146 0.000 1.337 132 C CA -0.265 58.765 59.018 0.019 0.000 1.716 132 C CB -1.840 25.887 27.740 -0.022 0.000 2.332 132 C HN 0.802 nan 8.230 nan 0.000 0.594 133 G N -0.907 107.927 108.800 0.057 0.000 2.442 133 G HA2 0.598 4.558 3.960 0.001 0.000 0.296 133 G HA3 0.598 4.558 3.960 0.001 0.000 0.296 133 G C -0.901 174.135 174.900 0.227 0.000 1.564 133 G CA -0.263 44.824 45.100 -0.023 0.000 0.828 133 G HN 0.728 nan 8.290 nan 0.000 0.571 134 L N 1.234 122.541 121.223 0.139 0.000 2.485 134 L HA 0.783 5.123 4.340 0.001 0.000 0.275 134 L C 0.577 177.497 176.870 0.083 0.000 1.207 134 L CA -0.064 54.836 54.840 0.101 0.000 0.855 134 L CB -0.423 41.671 42.059 0.058 0.000 1.114 134 L HN 0.679 nan 8.230 nan 0.000 0.485 135 L N 2.408 123.559 121.223 -0.120 0.000 2.331 135 L HA 0.875 5.216 4.340 0.001 0.000 0.268 135 L C 0.730 177.534 176.870 -0.109 0.000 1.015 135 L CA -0.393 54.307 54.840 -0.232 0.000 0.807 135 L CB 1.839 43.611 42.059 -0.479 0.000 1.293 135 L HN 1.000 nan 8.230 nan 0.000 0.451 140 A N 0.277 123.024 122.820 -0.122 0.000 3.770 140 A HA 0.942 5.262 4.320 0.001 0.000 0.186 140 A C -0.421 176.923 177.584 -0.399 0.000 1.796 140 A CA -0.208 51.688 52.037 -0.235 0.000 1.822 140 A CB 0.245 19.205 19.000 -0.066 0.000 1.392 140 A HN 0.386 nan 8.150 nan 0.000 0.461 141 F N -1.697 118.228 119.950 -0.042 0.000 2.522 141 F HA 0.623 5.150 4.527 0.001 0.000 0.324 141 F C 0.884 176.649 175.800 -0.059 0.000 1.077 141 F CA -0.161 57.791 58.000 -0.079 0.000 0.944 141 F CB 1.662 40.597 39.000 -0.109 0.000 1.175 141 F HN 0.541 nan 8.300 nan 0.000 0.468 142 R N 1.495 122.093 120.500 0.163 0.000 2.346 142 R HA 0.705 5.045 4.340 0.001 0.000 0.309 142 R C 0.620 176.949 176.300 0.048 0.000 1.119 142 R CA 0.013 56.157 56.100 0.072 0.000 1.112 142 R CB -0.351 29.972 30.300 0.039 0.000 1.132 142 R HN 0.967 nan 8.270 nan 0.000 0.538 143 A N 1.276 124.116 122.820 0.034 0.000 1.862 143 A HA -0.279 4.042 4.320 0.001 0.000 0.217 143 A C 2.051 179.621 177.584 -0.023 0.000 1.251 143 A CA 2.092 54.122 52.037 -0.011 0.000 0.673 143 A CB -0.629 18.366 19.000 -0.009 0.000 0.843 143 A HN 0.774 nan 8.150 nan 0.000 0.458 144 E N -0.625 119.567 120.200 -0.014 0.000 2.114 144 E HA -0.172 4.178 4.350 0.001 0.000 0.199 144 E C 2.259 178.849 176.600 -0.017 0.000 1.008 144 E CA 2.508 58.898 56.400 -0.016 0.000 0.810 144 E CB -0.497 29.197 29.700 -0.009 0.000 0.739 144 E HN 0.681 nan 8.360 nan 0.000 0.456 145 E N -0.221 119.974 120.200 -0.008 0.000 2.110 145 E HA -0.186 4.164 4.350 0.001 0.000 0.193 145 E C 2.229 178.820 176.600 -0.015 0.000 0.988 145 E CA 1.904 58.300 56.400 -0.007 0.000 0.804 145 E CB -1.366 28.336 29.700 0.003 0.000 0.745 145 E HN 0.505 nan 8.360 nan 0.000 0.458 146 S N 1.007 116.694 115.700 -0.022 0.000 2.343 146 S HA -0.190 4.280 4.470 0.001 0.000 0.219 146 S C 2.313 176.876 174.600 -0.061 0.000 1.033 146 S CA 1.580 59.754 58.200 -0.044 0.000 1.014 146 S CB -0.307 62.846 63.200 -0.078 0.000 0.915 146 S HN 0.488 nan 8.310 nan 0.000 0.435 147 R N 0.380 120.841 120.500 -0.065 0.000 2.119 147 R HA -0.157 4.184 4.340 0.001 0.000 0.246 147 R C 3.016 179.280 176.300 -0.059 0.000 1.146 147 R CA 2.031 58.091 56.100 -0.067 0.000 0.962 147 R CB -0.951 29.316 30.300 -0.056 0.000 0.863 147 R HN 0.712 nan 8.270 nan 0.000 0.442 148 Q N 0.847 120.621 119.800 -0.045 0.000 1.993 148 Q HA -0.226 4.115 4.340 0.001 0.000 0.202 148 Q C 2.471 178.443 176.000 -0.048 0.000 0.984 148 Q CA 2.363 58.143 55.803 -0.039 0.000 0.837 148 Q CB -1.243 27.480 28.738 -0.024 0.000 0.902 148 Q HN 0.631 nan 8.270 nan 0.000 0.423 149 R N 0.068 120.542 120.500 -0.044 0.000 2.094 149 R HA -0.032 4.308 4.340 0.001 0.000 0.239 149 R C 2.546 178.801 176.300 -0.076 0.000 1.137 149 R CA 1.937 58.008 56.100 -0.049 0.000 0.943 149 R CB -1.570 28.710 30.300 -0.034 0.000 0.850 149 R HN 0.667 nan 8.270 nan 0.000 0.433 150 L N 0.100 121.272 121.223 -0.085 0.000 1.990 150 L HA -0.140 4.201 4.340 0.001 0.000 0.213 150 L C 2.966 179.754 176.870 -0.136 0.000 1.072 150 L CA 2.567 57.337 54.840 -0.117 0.000 0.755 150 L CB -0.647 41.346 42.059 -0.112 0.000 0.889 150 L HN 0.523 nan 8.230 nan 0.000 0.432 151 A N -1.183 121.571 122.820 -0.109 0.000 1.969 151 A HA -0.136 4.185 4.320 0.001 0.000 0.218 151 A C 2.305 179.817 177.584 -0.120 0.000 1.169 151 A CA 1.811 53.781 52.037 -0.111 0.000 0.635 151 A CB -0.968 17.981 19.000 -0.085 0.000 0.810 151 A HN 0.520 nan 8.150 nan 0.000 0.445 152 E N -0.404 119.736 120.200 -0.100 0.000 2.047 152 E HA -0.057 4.293 4.350 0.001 0.000 0.191 152 E C 2.050 178.593 176.600 -0.096 0.000 0.987 152 E CA 1.565 57.913 56.400 -0.086 0.000 0.799 152 E CB -1.220 28.445 29.700 -0.057 0.000 0.752 152 E HN 0.409 nan 8.360 nan 0.000 0.449 153 V N 1.255 121.090 119.914 -0.131 0.000 2.261 153 V HA -0.172 3.948 4.120 0.001 0.000 0.246 153 V C 2.987 178.911 176.094 -0.284 0.000 1.047 153 V CA 1.997 64.185 62.300 -0.187 0.000 1.015 153 V CB -1.013 30.636 31.823 -0.290 0.000 0.642 153 V HN 0.661 nan 8.190 nan 0.000 0.446 154 A N -0.661 121.972 122.820 -0.313 0.000 1.978 154 A HA -0.179 4.141 4.320 0.001 0.000 0.220 154 A C 2.285 179.799 177.584 -0.117 0.000 1.170 154 A CA 1.913 53.785 52.037 -0.275 0.000 0.636 154 A CB -0.523 18.353 19.000 -0.207 0.000 0.810 154 A HN 0.503 nan 8.150 nan 0.000 0.448 155 L N -1.126 120.028 121.223 -0.115 0.000 2.109 155 L HA -0.095 4.245 4.340 0.001 0.000 0.207 155 L C 2.864 179.713 176.870 -0.034 0.000 1.086 155 L CA 1.185 55.955 54.840 -0.117 0.000 0.760 155 L CB -0.446 41.485 42.059 -0.213 0.000 0.910 155 L HN 0.438 nan 8.230 nan 0.000 0.437 156 A N -0.512 122.325 122.820 0.030 0.000 1.877 156 A HA -0.269 4.051 4.320 0.001 0.000 0.216 156 A C 1.924 179.600 177.584 0.152 0.000 1.186 156 A CA 1.506 53.602 52.037 0.098 0.000 0.620 156 A CB -0.980 18.106 19.000 0.144 0.000 0.822 156 A HN 0.454 nan 8.150 nan 0.000 0.443 157 Y N 0.044 120.296 120.300 -0.081 0.000 2.207 157 Y HA -0.163 4.387 4.550 0.001 0.000 0.287 157 Y C 2.925 178.767 175.900 -0.097 0.000 1.156 157 Y CA 0.540 58.587 58.100 -0.088 0.000 1.182 157 Y CB -0.986 37.426 38.460 -0.080 0.000 0.979 157 Y HN 0.346 nan 8.280 nan 0.000 0.521 158 A N -0.036 122.836 122.820 0.086 0.000 1.872 158 A HA -0.161 4.160 4.320 0.001 0.000 0.214 158 A C 2.251 179.825 177.584 -0.016 0.000 1.187 158 A CA 1.506 53.550 52.037 0.012 0.000 0.614 158 A CB -0.516 18.479 19.000 -0.008 0.000 0.826 158 A HN 0.365 nan 8.150 nan 0.000 0.442 159 K N -0.189 120.208 120.400 -0.006 0.000 2.160 159 K HA -0.125 4.195 4.320 0.001 0.000 0.206 159 K C 1.910 178.492 176.600 -0.029 0.000 1.047 159 K CA 1.190 57.477 56.287 -0.000 0.000 0.930 159 K CB -0.297 32.216 32.500 0.022 0.000 0.720 159 K HN 0.448 nan 8.250 nan 0.000 0.450 160 A N 0.080 122.843 122.820 -0.096 0.000 2.235 160 A HA 0.145 4.465 4.320 0.001 0.000 0.208 160 A C 1.296 178.648 177.584 -0.387 0.000 1.172 160 A CA 0.977 52.823 52.037 -0.318 0.000 0.786 160 A CB -0.156 18.593 19.000 -0.417 0.000 0.804 160 A HN 0.438 nan 8.150 nan 0.000 0.479 161 G N -2.173 106.521 108.800 -0.177 0.000 2.143 161 G HA2 -0.193 3.768 3.960 0.001 0.000 0.175 161 G HA3 -0.193 3.768 3.960 0.001 0.000 0.175 161 G C 0.222 175.066 174.900 -0.094 0.000 1.004 161 G CA -0.076 44.948 45.100 -0.126 0.000 0.671 161 G HN 0.929 nan 8.290 nan 0.000 0.512 162 C N 0.658 119.912 119.300 -0.077 0.000 2.632 162 C HA 0.576 5.036 4.460 0.001 0.000 0.415 162 C C 1.908 176.887 174.990 -0.019 0.000 1.332 162 C CA 0.582 59.579 59.018 -0.036 0.000 1.874 162 C CB 0.499 28.254 27.740 0.024 0.000 2.596 162 C HN 0.634 nan 8.230 nan 0.000 0.590 163 Q N 2.506 122.295 119.800 -0.019 0.000 2.339 163 Q HA 0.211 4.551 4.340 0.001 0.000 0.205 163 Q C -0.289 175.700 176.000 -0.017 0.000 0.925 163 Q CA 0.720 56.513 55.803 -0.017 0.000 0.898 163 Q CB 0.488 29.216 28.738 -0.017 0.000 1.013 163 Q HN 0.682 nan 8.270 nan 0.000 0.504 164 V N 1.615 121.518 119.914 -0.017 0.000 2.524 164 V HA 0.288 4.408 4.120 0.001 0.000 0.297 164 V C -0.585 175.500 176.094 -0.015 0.000 1.035 164 V CA -1.066 61.221 62.300 -0.023 0.000 0.867 164 V CB 1.672 33.474 31.823 -0.035 0.000 1.004 164 V HN -0.006 nan 8.190 nan 0.000 0.426 165 V N 1.802 121.705 119.914 -0.018 0.000 2.407 165 V HA 0.939 5.059 4.120 0.001 0.000 0.278 165 V C 0.425 176.508 176.094 -0.017 0.000 1.037 165 V CA -0.538 61.748 62.300 -0.023 0.000 0.900 165 V CB 1.326 33.118 31.823 -0.052 0.000 0.983 165 V HN 1.028 nan 8.190 nan 0.000 0.459 166 A N 6.245 129.069 122.820 0.006 0.000 2.316 166 A HA 0.802 5.122 4.320 0.001 0.000 0.324 166 A C -2.699 174.951 177.584 0.110 0.000 1.375 166 A CA -1.811 50.289 52.037 0.105 0.000 0.882 166 A CB 0.681 19.800 19.000 0.197 0.000 1.152 166 A HN 0.745 nan 8.150 nan 0.000 0.512 167 P HA 0.119 nan 4.420 nan 0.000 0.274 167 P C 0.734 177.998 177.300 -0.059 0.000 1.291 167 P CA 0.137 63.221 63.100 -0.027 0.000 0.815 167 P CB 0.945 32.625 31.700 -0.033 0.000 0.897 168 S N 1.477 116.960 115.700 -0.361 0.000 2.556 168 S HA -0.057 4.414 4.470 0.001 0.000 0.216 168 S C 1.340 175.729 174.600 -0.353 0.000 0.970 168 S CA -0.172 57.541 58.200 -0.811 0.000 0.912 168 S CB -0.570 61.781 63.200 -1.415 0.000 0.790 168 S HN 0.401 nan 8.310 nan 0.000 0.504 169 D N 2.115 122.394 120.400 -0.202 0.000 2.149 169 D HA -0.263 4.378 4.640 0.001 0.000 0.194 169 D C 1.059 177.308 176.300 -0.086 0.000 1.001 169 D CA 1.110 55.023 54.000 -0.146 0.000 0.849 169 D CB -0.466 40.234 40.800 -0.167 0.000 0.939 169 D HN 0.300 nan 8.370 nan 0.000 0.449 170 M N -0.853 118.712 119.600 -0.059 0.000 2.921 170 M HA -0.140 4.340 4.480 0.001 0.000 0.206 170 M C -0.719 175.546 176.300 -0.058 0.000 0.574 170 M CA 0.627 55.925 55.300 -0.004 0.000 0.746 170 M CB -1.243 31.429 32.600 0.120 0.000 2.693 170 M HN 0.227 nan 8.290 nan 0.000 0.439 171 M N 0.531 120.041 119.600 -0.150 0.000 2.264 171 M HA 0.322 4.802 4.480 0.001 0.000 0.352 171 M C 0.446 176.669 176.300 -0.128 0.000 1.173 171 M CA -0.307 54.867 55.300 -0.211 0.000 1.075 171 M CB 0.740 33.160 32.600 -0.299 0.000 1.621 171 M HN 0.004 nan 8.290 nan 0.000 0.457 172 D N 1.803 122.140 120.400 -0.105 0.000 2.506 172 D HA 0.165 4.805 4.640 0.001 0.000 0.234 172 D C 1.340 177.601 176.300 -0.066 0.000 1.143 172 D CA 1.235 55.194 54.000 -0.069 0.000 0.871 172 D CB 0.479 41.249 40.800 -0.051 0.000 1.190 172 D HN 0.967 nan 8.370 nan 0.000 0.459 173 G N 2.159 110.928 108.800 -0.051 0.000 2.175 173 G HA2 -0.401 3.559 3.960 0.001 0.000 0.265 173 G HA3 -0.401 3.559 3.960 0.001 0.000 0.265 173 G C 1.372 176.240 174.900 -0.054 0.000 0.979 173 G CA 0.929 46.001 45.100 -0.047 0.000 0.663 173 G HN 0.632 nan 8.290 nan 0.000 0.533 174 R N 0.478 120.939 120.500 -0.064 0.000 2.081 174 R HA 0.016 4.356 4.340 0.001 0.000 0.235 174 R C 2.155 178.419 176.300 -0.059 0.000 1.131 174 R CA 2.098 58.156 56.100 -0.070 0.000 0.960 174 R CB -1.022 29.229 30.300 -0.082 0.000 0.856 174 R HN 0.556 nan 8.270 nan 0.000 0.436 175 V N 2.071 121.955 119.914 -0.050 0.000 2.295 175 V HA -0.222 3.899 4.120 0.001 0.000 0.246 175 V C 2.627 178.695 176.094 -0.043 0.000 1.049 175 V CA 2.290 64.563 62.300 -0.045 0.000 1.024 175 V CB -0.689 31.109 31.823 -0.042 0.000 0.648 175 V HN 0.379 nan 8.190 nan 0.000 0.447 176 E N 0.791 120.967 120.200 -0.040 0.000 2.085 176 E HA -0.206 4.145 4.350 0.001 0.000 0.194 176 E C 2.048 178.628 176.600 -0.034 0.000 0.994 176 E CA 1.842 58.222 56.400 -0.033 0.000 0.801 176 E CB -0.499 29.184 29.700 -0.029 0.000 0.743 176 E HN 0.528 nan 8.360 nan 0.000 0.453 177 A N 0.704 123.500 122.820 -0.041 0.000 1.828 177 A HA -0.134 4.187 4.320 0.001 0.000 0.215 177 A C 2.423 179.977 177.584 -0.051 0.000 1.203 177 A CA 1.745 53.756 52.037 -0.044 0.000 0.614 177 A CB -0.982 17.986 19.000 -0.052 0.000 0.844 177 A HN 0.335 nan 8.150 nan 0.000 0.445 178 I N -0.702 119.830 120.570 -0.063 0.000 2.194 178 I HA -0.304 3.867 4.170 0.001 0.000 0.246 178 I C 2.553 178.634 176.117 -0.060 0.000 1.093 178 I CA 2.039 63.295 61.300 -0.073 0.000 1.355 178 I CB -0.302 37.650 38.000 -0.080 0.000 1.046 178 I HN 0.259 nan 8.210 nan 0.000 0.413 179 K N 0.968 121.340 120.400 -0.046 0.000 2.097 179 K HA -0.215 4.105 4.320 0.001 0.000 0.205 179 K C 1.987 178.571 176.600 -0.026 0.000 1.050 179 K CA 1.320 57.586 56.287 -0.035 0.000 0.938 179 K CB -0.086 32.395 32.500 -0.031 0.000 0.718 179 K HN 0.107 nan 8.250 nan 0.000 0.442 180 E N -0.218 119.967 120.200 -0.024 0.000 2.106 180 E HA -0.070 4.280 4.350 0.001 0.000 0.192 180 E C 1.613 178.212 176.600 -0.001 0.000 0.984 180 E CA 1.431 57.825 56.400 -0.011 0.000 0.806 180 E CB -0.227 29.466 29.700 -0.011 0.000 0.750 180 E HN 0.337 nan 8.360 nan 0.000 0.458 181 A N 0.165 122.969 122.820 -0.027 0.000 1.929 181 A HA -0.070 4.251 4.320 0.001 0.000 0.216 181 A C 2.241 179.784 177.584 -0.068 0.000 1.176 181 A CA 1.037 53.044 52.037 -0.049 0.000 0.628 181 A CB -0.612 18.323 19.000 -0.109 0.000 0.816 181 A HN 0.309 nan 8.150 nan 0.000 0.444 182 L N -1.209 119.975 121.223 -0.063 0.000 2.017 182 L HA -0.220 4.120 4.340 0.001 0.000 0.208 182 L C 2.826 179.709 176.870 0.021 0.000 1.073 182 L CA 1.699 56.511 54.840 -0.046 0.000 0.745 182 L CB -0.463 41.573 42.059 -0.039 0.000 0.894 182 L HN 0.410 nan 8.230 nan 0.000 0.432 183 M N -0.881 118.735 119.600 0.027 0.000 2.213 183 M HA -0.156 4.325 4.480 0.001 0.000 0.263 183 M C 2.380 178.727 176.300 0.078 0.000 1.062 183 M CA 1.604 56.928 55.300 0.040 0.000 1.105 183 M CB -0.411 32.202 32.600 0.021 0.000 1.385 183 M HN 0.294 nan 8.290 nan 0.000 0.417 184 A N -0.686 122.214 122.820 0.134 0.000 2.019 184 A HA -0.147 4.174 4.320 0.001 0.000 0.219 184 A C 0.797 178.503 177.584 0.204 0.000 1.164 184 A CA 1.420 53.567 52.037 0.184 0.000 0.644 184 A CB -0.753 18.399 19.000 0.253 0.000 0.805 184 A HN 0.520 nan 8.150 nan 0.000 0.449 185 H N -1.428 117.638 119.070 -0.007 0.000 2.490 185 H HA 0.428 4.984 4.556 0.001 0.000 0.285 185 H C 1.331 176.657 175.328 -0.004 0.000 1.127 185 H CA -0.601 55.444 56.048 -0.005 0.000 0.993 185 H CB -0.412 29.348 29.762 -0.003 0.000 1.653 185 H HN 0.426 nan 8.280 nan 0.000 0.557 186 G N 0.638 109.492 108.800 0.089 0.000 2.244 186 G HA2 -0.334 3.626 3.960 0.001 0.000 0.274 186 G HA3 -0.334 3.626 3.960 0.001 0.000 0.274 186 G C 0.924 175.851 174.900 0.045 0.000 1.002 186 G CA 0.884 46.014 45.100 0.049 0.000 0.740 186 G HN 0.536 nan 8.290 nan 0.000 0.516 187 L N -0.050 121.205 121.223 0.053 0.000 2.585 187 L HA 0.224 4.564 4.340 0.001 0.000 0.226 187 L C 2.912 179.789 176.870 0.012 0.000 1.113 187 L CA 0.601 55.457 54.840 0.027 0.000 0.876 187 L CB -0.365 41.705 42.059 0.018 0.000 1.072 187 L HN 0.289 nan 8.230 nan 0.000 0.468 188 G N 1.954 110.763 108.800 0.015 0.000 2.656 188 G HA2 -0.367 3.594 3.960 0.001 0.000 0.223 188 G HA3 -0.367 3.594 3.960 0.001 0.000 0.223 188 G C 1.079 175.978 174.900 -0.002 0.000 1.130 188 G CA 1.560 46.663 45.100 0.005 0.000 0.758 188 G HN 0.607 nan 8.290 nan 0.000 0.608 189 N N -1.326 117.374 118.700 0.000 0.000 2.328 189 N HA 0.257 4.998 4.740 0.001 0.000 0.247 189 N C 1.281 176.789 175.510 -0.004 0.000 1.165 189 N CA -0.279 52.769 53.050 -0.003 0.000 0.873 189 N CB 0.579 39.065 38.487 -0.002 0.000 1.125 189 N HN 0.161 nan 8.380 nan 0.000 0.513 190 R N -0.592 119.906 120.500 -0.004 0.000 2.487 190 R HA 0.371 4.712 4.340 0.001 0.000 0.272 190 R C -0.628 175.667 176.300 -0.009 0.000 0.928 190 R CA 0.255 56.352 56.100 -0.004 0.000 1.077 190 R CB 0.900 31.200 30.300 -0.000 0.000 1.265 190 R HN 0.031 nan 8.270 nan 0.000 0.537 191 V N 0.764 120.671 119.914 -0.012 0.000 2.709 191 V HA 0.508 4.628 4.120 0.001 0.000 0.308 191 V C -0.706 175.376 176.094 -0.020 0.000 1.062 191 V CA -1.074 61.216 62.300 -0.016 0.000 0.901 191 V CB 2.043 33.855 31.823 -0.018 0.000 1.003 191 V HN 0.215 nan 8.190 nan 0.000 0.425 192 S N 2.832 118.518 115.700 -0.023 0.000 2.501 192 S HA 0.826 5.297 4.470 0.001 0.000 0.301 192 S C -0.828 173.753 174.600 -0.031 0.000 1.096 192 S CA -0.746 57.438 58.200 -0.027 0.000 1.063 192 S CB 1.890 65.073 63.200 -0.028 0.000 1.042 192 S HN 0.507 nan 8.310 nan 0.000 0.494 193 V N 3.923 123.817 119.914 -0.035 0.000 2.347 193 V HA 0.430 4.550 4.120 0.001 0.000 0.280 193 V C -0.105 175.965 176.094 -0.039 0.000 1.021 193 V CA -0.537 61.742 62.300 -0.035 0.000 0.847 193 V CB 1.126 32.927 31.823 -0.037 0.000 0.990 193 V HN 1.029 nan 8.190 nan 0.000 0.444 194 M N 4.951 124.529 119.600 -0.037 0.000 2.103 194 M HA 0.392 4.872 4.480 0.001 0.000 0.350 194 M C 0.146 176.427 176.300 -0.033 0.000 1.100 194 M CA -0.038 55.228 55.300 -0.056 0.000 1.042 194 M CB 0.837 33.388 32.600 -0.081 0.000 1.368 194 M HN 0.696 nan 8.290 nan 0.000 0.404 195 S N 3.359 119.043 115.700 -0.027 0.000 2.565 195 S HA 0.170 4.641 4.470 0.001 0.000 0.276 195 S C -0.343 174.270 174.600 0.021 0.000 1.326 195 S CA -0.225 57.992 58.200 0.028 0.000 1.045 195 S CB 0.348 63.545 63.200 -0.004 0.000 0.918 195 S HN 0.631 nan 8.310 nan 0.000 0.505 196 Y N 4.591 124.866 120.300 -0.041 0.000 2.790 196 Y HA 0.060 4.610 4.550 0.001 0.000 0.348 196 Y C 1.896 177.762 175.900 -0.056 0.000 1.183 196 Y CA 0.072 58.153 58.100 -0.032 0.000 2.002 196 Y CB -1.144 37.297 38.460 -0.033 0.000 2.086 196 Y HN 0.706 nan 8.280 nan 0.000 0.412 197 S N 1.230 116.935 115.700 0.007 0.000 2.392 197 S HA -0.220 4.251 4.470 0.001 0.000 0.225 197 S C 1.221 175.784 174.600 -0.061 0.000 1.041 197 S CA 1.470 59.654 58.200 -0.026 0.000 1.100 197 S CB -0.269 62.906 63.200 -0.042 0.000 1.029 197 S HN 0.545 nan 8.310 nan 0.000 0.424 198 A N 1.342 124.115 122.820 -0.078 0.000 2.511 198 A HA 0.519 4.839 4.320 0.001 0.000 0.340 198 A C -0.174 177.264 177.584 -0.244 0.000 1.396 198 A CA -0.464 51.438 52.037 -0.225 0.000 0.887 198 A CB 0.213 19.139 19.000 -0.124 0.000 1.145 198 A HN 0.274 nan 8.150 nan 0.000 0.497 199 K N 3.184 123.422 120.400 -0.271 0.000 2.367 199 K HA 0.548 4.869 4.320 0.001 0.000 0.263 199 K C -1.450 175.009 176.600 -0.235 0.000 1.000 199 K CA -0.370 55.859 56.287 -0.097 0.000 0.891 199 K CB 0.452 32.970 32.500 0.029 0.000 1.117 199 K HN 0.464 nan 8.250 nan 0.000 0.443 200 F N 1.449 121.334 119.950 -0.109 0.000 2.378 200 F HA 0.359 4.887 4.527 0.001 0.000 0.325 200 F C 0.910 176.705 175.800 -0.009 0.000 1.097 200 F CA -0.901 57.022 58.000 -0.128 0.000 1.079 200 F CB 1.260 40.053 39.000 -0.345 0.000 1.240 200 F HN 0.500 nan 8.300 nan 0.000 0.519 201 A N 1.885 124.801 122.820 0.161 0.000 3.004 201 A HA 0.445 4.765 4.320 0.001 0.000 0.286 201 A C 0.209 177.811 177.584 0.029 0.000 1.632 201 A CA -0.219 51.873 52.037 0.091 0.000 1.339 201 A CB -1.223 17.776 19.000 -0.001 0.000 1.136 201 A HN 0.678 nan 8.150 nan 0.000 0.577 202 S N 0.026 115.657 115.700 -0.114 0.000 2.690 202 S HA 0.311 4.781 4.470 0.001 0.000 0.291 202 S C 1.010 175.326 174.600 -0.474 0.000 1.138 202 S CA -0.050 57.994 58.200 -0.260 0.000 1.013 202 S CB 0.951 64.061 63.200 -0.150 0.000 1.053 202 S HN 1.224 nan 8.310 nan 0.000 0.539 203 C N -0.411 118.557 119.300 -0.553 0.000 2.626 203 C HA 0.461 4.921 4.460 0.001 0.000 0.266 203 C C 1.079 175.753 174.990 -0.526 0.000 1.317 203 C CA -0.679 58.035 59.018 -0.507 0.000 1.716 203 C CB -2.303 25.136 27.740 -0.502 0.000 1.819 203 C HN 0.698 nan 8.230 nan 0.000 0.578 204 F N -0.020 119.781 119.950 -0.247 0.000 2.676 204 F HA 0.263 4.791 4.527 0.001 0.000 0.300 204 F C 1.071 176.841 175.800 -0.050 0.000 1.160 204 F CA -0.331 57.597 58.000 -0.121 0.000 1.401 204 F CB -0.797 38.178 39.000 -0.041 0.000 1.037 204 F HN 0.252 nan 8.300 nan 0.000 0.522 205 Y N -1.002 119.385 120.300 0.145 0.000 2.524 205 Y HA 0.354 4.904 4.550 0.000 0.000 0.266 205 Y C 2.068 178.040 175.900 0.120 0.000 1.180 205 Y CA -0.826 57.342 58.100 0.113 0.000 1.244 205 Y CB -0.803 37.694 38.460 0.061 0.000 1.125 205 Y HN 0.116 nan 8.280 nan 0.000 0.524 206 G N 2.045 110.966 108.800 0.201 0.000 2.586 206 G HA2 -0.259 3.701 3.960 0.001 0.000 0.218 206 G HA3 -0.259 3.701 3.960 0.001 0.000 0.218 206 G C -0.431 174.524 174.900 0.091 0.000 1.216 206 G CA 0.966 46.138 45.100 0.120 0.000 0.786 206 G HN 0.268 nan 8.290 nan 0.000 0.583 207 P HA -0.068 nan 4.420 nan 0.000 0.219 207 P C 1.434 178.696 177.300 -0.064 0.000 1.146 207 P CA 0.488 63.579 63.100 -0.015 0.000 0.808 207 P CB -0.108 31.576 31.700 -0.026 0.000 0.779 208 F N 0.437 120.312 119.950 -0.125 0.000 2.365 208 F HA -0.108 4.420 4.527 0.000 0.000 0.300 208 F C 2.017 177.694 175.800 -0.204 0.000 1.090 208 F CA 1.049 58.932 58.000 -0.194 0.000 1.408 208 F CB -0.093 38.850 39.000 -0.096 0.000 1.060 208 F HN -0.252 nan 8.300 nan 0.000 0.534 209 R N 0.122 120.578 120.500 -0.073 0.000 2.081 209 R HA -0.181 4.160 4.340 0.001 0.000 0.235 209 R C 1.834 177.986 176.300 -0.245 0.000 1.131 209 R CA 1.650 57.675 56.100 -0.125 0.000 0.960 209 R CB -1.128 29.159 30.300 -0.021 0.000 0.856 209 R HN 0.308 nan 8.270 nan 0.000 0.436 210 D N 0.308 120.560 120.400 -0.245 0.000 2.219 210 D HA -0.030 4.610 4.640 0.001 0.000 0.205 210 D C 1.609 177.671 176.300 -0.398 0.000 0.970 210 D CA 1.144 54.986 54.000 -0.263 0.000 0.851 210 D CB 0.140 40.813 40.800 -0.212 0.000 0.943 210 D HN 0.184 nan 8.370 nan 0.000 0.488 211 A N 0.530 122.985 122.820 -0.609 0.000 1.826 211 A HA 0.185 4.506 4.320 0.001 0.000 0.214 211 A C 2.239 179.347 177.584 -0.794 0.000 1.212 211 A CA 1.875 53.369 52.037 -0.906 0.000 0.605 211 A CB -0.996 17.074 19.000 -1.551 0.000 0.861 211 A HN 0.232 nan 8.150 nan 0.000 0.447 212 A N -2.333 119.958 122.820 -0.883 0.000 2.238 212 A HA 0.230 4.550 4.320 0.001 0.000 0.208 212 A C 1.157 178.518 177.584 -0.372 0.000 1.177 212 A CA 1.057 52.754 52.037 -0.566 0.000 0.804 212 A CB -0.199 18.422 19.000 -0.632 0.000 0.823 212 A HN 0.365 nan 8.150 nan 0.000 0.482 213 K N -0.559 119.629 120.400 -0.354 0.000 3.377 213 K HA -0.153 4.168 4.320 0.001 0.000 0.314 213 K C -0.048 176.454 176.600 -0.164 0.000 1.246 213 K CA 1.222 57.376 56.287 -0.221 0.000 0.961 213 K CB -2.410 29.982 32.500 -0.182 0.000 1.233 213 K HN 0.512 nan 8.250 nan 0.000 0.428 214 S N 1.171 116.762 115.700 -0.181 0.000 3.072 214 S HA 0.383 4.853 4.470 0.001 0.000 0.306 214 S C 0.634 175.222 174.600 -0.021 0.000 1.207 214 S CA 0.309 58.451 58.200 -0.096 0.000 1.008 214 S CB 0.758 63.902 63.200 -0.094 0.000 1.390 214 S HN 0.403 nan 8.310 nan 0.000 0.523 215 S N 3.210 118.911 115.700 0.002 0.000 2.549 215 S HA 0.683 5.154 4.470 0.001 0.000 0.297 215 S C -2.654 172.011 174.600 0.108 0.000 1.115 215 S CA -2.256 55.977 58.200 0.054 0.000 1.059 215 S CB 0.019 63.236 63.200 0.028 0.000 1.046 215 S HN 0.196 nan 8.310 nan 0.000 0.506 216 P HA 0.283 nan 4.420 nan 0.000 0.263 216 P C 0.366 177.788 177.300 0.203 0.000 1.276 216 P CA 0.088 63.338 63.100 0.250 0.000 0.986 216 P CB 0.563 32.426 31.700 0.270 0.000 1.105 217 A N 2.106 125.044 122.820 0.196 0.000 2.123 217 A HA -0.019 4.301 4.320 0.001 0.000 0.214 217 A C 1.339 179.057 177.584 0.222 0.000 1.152 217 A CA 0.899 53.042 52.037 0.177 0.000 0.728 217 A CB -0.691 18.412 19.000 0.170 0.000 0.814 217 A HN 0.306 nan 8.150 nan 0.000 0.464 218 F N -0.677 119.249 119.950 -0.041 0.000 2.204 218 F HA 0.425 4.953 4.527 0.001 0.000 0.276 218 F C 1.751 177.595 175.800 0.074 0.000 1.085 218 F CA 1.002 58.948 58.000 -0.090 0.000 1.160 218 F CB -0.476 38.246 39.000 -0.464 0.000 1.091 218 F HN 0.308 nan 8.300 nan 0.000 0.522 219 G N -1.534 107.575 108.800 0.516 0.000 2.726 219 G HA2 0.160 4.120 3.960 0.001 0.000 0.198 219 G HA3 0.160 4.120 3.960 0.001 0.000 0.198 219 G C -1.629 173.463 174.900 0.319 0.000 1.195 219 G CA -0.595 44.716 45.100 0.352 0.000 0.951 219 G HN -0.161 nan 8.290 nan 0.000 0.532 220 D N 0.863 121.378 120.400 0.191 0.000 2.382 220 D HA 0.299 4.940 4.640 0.001 0.000 0.259 220 D C 1.002 177.332 176.300 0.049 0.000 1.224 220 D CA 0.113 54.174 54.000 0.102 0.000 0.894 220 D CB 1.120 41.964 40.800 0.073 0.000 1.127 220 D HN 0.280 nan 8.370 nan 0.000 0.487 221 R N 2.488 122.976 120.500 -0.021 0.000 2.391 221 R HA 0.075 4.415 4.340 0.001 0.000 0.249 221 R C 0.855 176.895 176.300 -0.433 0.000 0.957 221 R CA -0.114 55.830 56.100 -0.259 0.000 1.093 221 R CB 0.426 30.604 30.300 -0.204 0.000 1.156 221 R HN 0.043 nan 8.270 nan 0.000 0.526 222 R N -0.922 119.484 120.500 -0.156 0.000 2.297 222 R HA 0.058 4.398 4.340 0.001 0.000 0.197 222 R C 1.317 177.581 176.300 -0.060 0.000 0.943 222 R CA 0.408 56.445 56.100 -0.105 0.000 1.038 222 R CB -0.325 29.962 30.300 -0.022 0.000 0.957 222 R HN 0.121 nan 8.270 nan 0.000 0.484 223 C N -0.166 119.145 119.300 0.018 0.000 2.618 223 C HA 0.157 4.617 4.460 0.001 0.000 0.264 223 C C 0.954 176.105 174.990 0.268 0.000 1.334 223 C CA 0.004 59.124 59.018 0.170 0.000 1.731 223 C CB -0.638 27.264 27.740 0.269 0.000 1.852 223 C HN 0.654 nan 8.230 nan 0.000 0.566 224 Y N -3.011 117.291 120.300 0.003 0.000 2.450 224 Y HA 0.388 4.938 4.550 0.001 0.000 0.279 224 Y C 0.576 176.431 175.900 -0.075 0.000 1.106 224 Y CA -0.524 57.540 58.100 -0.061 0.000 1.143 224 Y CB -0.756 37.615 38.460 -0.148 0.000 1.328 224 Y HN -0.008 nan 8.280 nan 0.000 0.553 225 Q N 2.164 121.549 119.800 -0.693 0.000 2.296 225 Q HA 0.306 4.646 4.340 0.001 0.000 0.262 225 Q C -0.946 174.923 176.000 -0.219 0.000 0.981 225 Q CA -0.688 54.877 55.803 -0.397 0.000 0.905 225 Q CB 1.165 29.652 28.738 -0.417 0.000 1.186 225 Q HN 0.202 nan 8.270 nan 0.000 0.399 226 L N 6.411 127.508 121.223 -0.211 0.000 2.525 226 L HA 0.037 4.378 4.340 0.001 0.000 0.278 226 L C -1.983 174.893 176.870 0.011 0.000 1.218 226 L CA -0.862 53.864 54.840 -0.190 0.000 0.878 226 L CB -0.208 41.541 42.059 -0.517 0.000 1.127 226 L HN 0.483 nan 8.230 nan 0.000 0.492 227 P HA 0.111 nan 4.420 nan 0.000 0.271 227 P C -2.177 175.327 177.300 0.340 0.000 1.233 227 P CA -1.435 61.758 63.100 0.157 0.000 0.764 227 P CB 0.471 32.230 31.700 0.098 0.000 0.825 228 P HA -0.250 nan 4.420 nan 0.000 0.226 228 P C 1.464 178.937 177.300 0.289 0.000 1.154 228 P CA 2.466 65.778 63.100 0.354 0.000 0.918 228 P CB -0.388 31.430 31.700 0.197 0.000 0.790 229 G N -1.706 107.216 108.800 0.203 0.000 3.042 229 G HA2 0.167 4.128 3.960 0.001 0.000 0.212 229 G HA3 0.167 4.128 3.960 0.001 0.000 0.212 229 G C 0.754 175.768 174.900 0.191 0.000 1.166 229 G CA 0.357 45.550 45.100 0.155 0.000 0.767 229 G HN 0.414 nan 8.290 nan 0.000 0.546 230 A N 0.997 123.971 122.820 0.255 0.000 3.004 230 A HA 0.322 4.642 4.320 0.001 0.000 0.252 230 A C 1.808 179.534 177.584 0.237 0.000 1.802 230 A CA 0.095 52.251 52.037 0.199 0.000 1.424 230 A CB -0.596 18.494 19.000 0.149 0.000 1.005 230 A HN 0.430 nan 8.150 nan 0.000 0.631 231 R N 0.542 121.173 120.500 0.219 0.000 2.103 231 R HA -0.174 4.167 4.340 0.001 0.000 0.242 231 R C 2.007 178.395 176.300 0.147 0.000 1.142 231 R CA 2.203 58.430 56.100 0.212 0.000 0.960 231 R CB -0.529 29.858 30.300 0.145 0.000 0.858 231 R HN 0.534 nan 8.270 nan 0.000 0.439 232 G N 1.029 109.891 108.800 0.103 0.000 2.421 232 G HA2 -0.232 3.728 3.960 0.001 0.000 0.216 232 G HA3 -0.232 3.728 3.960 0.001 0.000 0.216 232 G C 1.508 176.440 174.900 0.053 0.000 1.171 232 G CA 0.727 45.869 45.100 0.069 0.000 0.775 232 G HN 0.256 nan 8.290 nan 0.000 0.543 233 L N 0.662 121.912 121.223 0.045 0.000 2.012 233 L HA -0.160 4.181 4.340 0.001 0.000 0.210 233 L C 3.462 180.318 176.870 -0.024 0.000 1.073 233 L CA 1.275 56.119 54.840 0.006 0.000 0.748 233 L CB -0.430 41.624 42.059 -0.008 0.000 0.891 233 L HN 0.337 nan 8.230 nan 0.000 0.431 234 A N -0.172 122.630 122.820 -0.031 0.000 1.917 234 A HA -0.220 4.100 4.320 0.001 0.000 0.219 234 A C 2.170 179.756 177.584 0.002 0.000 1.182 234 A CA 1.699 53.686 52.037 -0.083 0.000 0.633 234 A CB -0.707 18.292 19.000 -0.002 0.000 0.819 234 A HN 0.425 nan 8.150 nan 0.000 0.448 235 L N -1.291 119.964 121.223 0.052 0.000 2.156 235 L HA -0.094 4.247 4.340 0.001 0.000 0.208 235 L C 2.799 179.704 176.870 0.058 0.000 1.095 235 L CA 0.772 55.653 54.840 0.068 0.000 0.770 235 L CB -0.354 41.748 42.059 0.071 0.000 0.914 235 L HN 0.319 nan 8.230 nan 0.000 0.439 236 R N 0.025 120.545 120.500 0.033 0.000 2.090 236 R HA -0.037 4.303 4.340 0.001 0.000 0.228 236 R C 2.392 178.700 176.300 0.012 0.000 1.110 236 R CA 1.232 57.347 56.100 0.026 0.000 0.973 236 R CB -0.483 29.826 30.300 0.016 0.000 0.869 236 R HN 0.315 nan 8.270 nan 0.000 0.440 237 A N 1.101 123.915 122.820 -0.011 0.000 1.877 237 A HA -0.116 4.205 4.320 0.001 0.000 0.216 237 A C 2.434 180.005 177.584 -0.022 0.000 1.186 237 A CA 1.520 53.538 52.037 -0.032 0.000 0.620 237 A CB -0.596 18.360 19.000 -0.072 0.000 0.822 237 A HN 0.092 nan 8.150 nan 0.000 0.443 238 V N 0.632 120.544 119.914 -0.003 0.000 2.295 238 V HA -0.257 3.863 4.120 0.001 0.000 0.246 238 V C 2.161 178.255 176.094 0.001 0.000 1.049 238 V CA 2.350 64.650 62.300 0.001 0.000 1.024 238 V CB -1.067 30.794 31.823 0.063 0.000 0.648 238 V HN 0.491 nan 8.190 nan 0.000 0.447 239 D N -0.288 120.168 120.400 0.094 0.000 2.158 239 D HA -0.178 4.462 4.640 0.001 0.000 0.197 239 D C 2.325 178.639 176.300 0.023 0.000 0.995 239 D CA 1.103 55.179 54.000 0.128 0.000 0.846 239 D CB -0.309 40.566 40.800 0.125 0.000 0.941 239 D HN 0.192 nan 8.370 nan 0.000 0.456 240 R N 0.762 121.264 120.500 0.003 0.000 2.073 240 R HA -0.125 4.215 4.340 0.001 0.000 0.234 240 R C 1.175 177.452 176.300 -0.038 0.000 1.134 240 R CA 1.338 57.430 56.100 -0.015 0.000 0.952 240 R CB -0.277 30.014 30.300 -0.016 0.000 0.850 240 R HN 0.155 nan 8.270 nan 0.000 0.433 241 D N 0.106 120.474 120.400 -0.054 0.000 2.144 241 D HA -0.112 4.528 4.640 0.001 0.000 0.199 241 D C 1.971 178.216 176.300 -0.091 0.000 0.984 241 D CA 0.900 54.861 54.000 -0.067 0.000 0.834 241 D CB -0.073 40.687 40.800 -0.068 0.000 0.955 241 D HN 0.072 nan 8.370 nan 0.000 0.465 242 V N 1.077 120.906 119.914 -0.140 0.000 2.343 242 V HA -0.215 3.906 4.120 0.001 0.000 0.247 242 V C 2.498 178.539 176.094 -0.088 0.000 1.051 242 V CA 1.462 63.654 62.300 -0.179 0.000 1.036 242 V CB -0.306 31.288 31.823 -0.380 0.000 0.654 242 V HN 0.139 nan 8.190 nan 0.000 0.451 243 R N 0.000 120.469 120.500 -0.052 0.000 2.081 243 R HA -0.144 4.196 4.340 0.001 0.000 0.235 243 R C 2.083 178.367 176.300 -0.027 0.000 1.131 243 R CA 1.523 57.609 56.100 -0.023 0.000 0.960 243 R CB -0.264 30.032 30.300 -0.007 0.000 0.856 243 R HN 0.624 nan 8.270 nan 0.000 0.436 244 E N -0.686 119.494 120.200 -0.034 0.000 2.516 244 E HA -0.002 4.348 4.350 0.001 0.000 0.199 244 E C 0.780 177.359 176.600 -0.034 0.000 1.069 244 E CA 0.502 56.883 56.400 -0.032 0.000 0.876 244 E CB 0.367 30.047 29.700 -0.034 0.000 0.843 244 E HN 0.586 nan 8.360 nan 0.000 0.530 245 G N 1.067 109.842 108.800 -0.041 0.000 2.163 245 G HA2 -0.250 3.710 3.960 0.001 0.000 0.213 245 G HA3 -0.250 3.710 3.960 0.001 0.000 0.213 245 G C 0.438 175.310 174.900 -0.046 0.000 0.991 245 G CA -0.193 44.884 45.100 -0.039 0.000 0.653 245 G HN 0.474 nan 8.290 nan 0.000 0.518 246 A N 0.173 122.959 122.820 -0.057 0.000 2.586 246 A HA 0.403 4.723 4.320 0.001 0.000 0.231 246 A C 1.259 178.807 177.584 -0.060 0.000 1.055 246 A CA 1.291 53.292 52.037 -0.059 0.000 0.756 246 A CB 0.234 19.191 19.000 -0.072 0.000 0.988 246 A HN 0.307 nan 8.150 nan 0.000 0.509 247 D N 0.490 120.859 120.400 -0.052 0.000 2.216 247 D HA 0.060 4.701 4.640 0.001 0.000 0.208 247 D C 0.579 176.848 176.300 -0.052 0.000 0.960 247 D CA 1.153 55.125 54.000 -0.046 0.000 0.861 247 D CB 0.069 40.846 40.800 -0.038 0.000 0.985 247 D HN 0.709 nan 8.370 nan 0.000 0.493 248 M N 0.214 119.778 119.600 -0.060 0.000 2.593 248 M HA 0.469 4.950 4.480 0.001 0.000 0.290 248 M C -1.091 175.162 176.300 -0.078 0.000 1.244 248 M CA -0.812 54.449 55.300 -0.065 0.000 0.857 248 M CB 2.461 35.023 32.600 -0.064 0.000 1.738 248 M HN -0.309 nan 8.290 nan 0.000 0.461 249 L N 1.357 122.533 121.223 -0.079 0.000 2.286 249 L HA 0.819 5.159 4.340 0.001 0.000 0.265 249 L C -0.502 176.312 176.870 -0.094 0.000 1.012 249 L CA -0.678 54.113 54.840 -0.083 0.000 0.818 249 L CB 2.266 44.283 42.059 -0.071 0.000 1.337 249 L HN 0.787 nan 8.230 nan 0.000 0.438 250 M N 0.767 120.307 119.600 -0.100 0.000 2.531 250 M HA 0.592 5.073 4.480 0.001 0.000 0.286 250 M C -2.044 174.220 176.300 -0.060 0.000 1.232 250 M CA -0.649 54.575 55.300 -0.126 0.000 0.877 250 M CB 2.583 35.019 32.600 -0.273 0.000 1.726 250 M HN 0.269 nan 8.290 nan 0.000 0.463 251 V N 3.169 123.068 119.914 -0.026 0.000 2.487 251 V HA 0.607 4.728 4.120 0.001 0.000 0.298 251 V C -0.832 175.315 176.094 0.089 0.000 1.028 251 V CA -0.684 61.654 62.300 0.064 0.000 0.860 251 V CB 1.726 33.611 31.823 0.104 0.000 0.991 251 V HN 0.788 nan 8.190 nan 0.000 0.427 252 K N 5.693 126.180 120.400 0.146 0.000 2.535 252 K HA 0.559 4.880 4.320 0.001 0.000 0.250 252 K C -2.923 173.803 176.600 0.211 0.000 0.948 252 K CA -1.781 54.622 56.287 0.194 0.000 0.796 252 K CB 3.177 35.794 32.500 0.196 0.000 1.216 252 K HN 0.336 nan 8.250 nan 0.000 0.432 253 P HA 0.023 nan 4.420 nan 0.000 0.281 253 P C -0.090 177.389 177.300 0.299 0.000 1.274 253 P CA -0.017 63.259 63.100 0.293 0.000 0.794 253 P CB 0.587 32.526 31.700 0.398 0.000 1.201 254 G N -1.241 107.764 108.800 0.342 0.000 2.571 254 G HA2 -0.022 3.938 3.960 0.001 0.000 0.225 254 G HA3 -0.022 3.938 3.960 0.001 0.000 0.225 254 G C 1.348 176.501 174.900 0.421 0.000 1.731 254 G CA 0.329 45.575 45.100 0.244 0.000 0.858 254 G HN 0.409 nan 8.290 nan 0.000 0.611 255 M N 1.625 121.567 119.600 0.570 0.000 2.113 255 M HA -0.083 4.397 4.480 0.001 0.000 0.255 255 M C -0.419 175.956 176.300 0.125 0.000 1.073 255 M CA 2.210 57.722 55.300 0.352 0.000 1.091 255 M CB -0.634 32.064 32.600 0.163 0.000 1.309 255 M HN 0.167 nan 8.290 nan 0.000 0.407 256 P HA -0.129 nan 4.420 nan 0.000 0.236 256 P C -0.541 176.367 177.300 -0.653 0.000 1.172 256 P CA 1.395 64.341 63.100 -0.257 0.000 0.759 256 P CB -0.370 31.193 31.700 -0.228 0.000 0.843 257 Y N -1.726 118.565 120.300 -0.015 0.000 2.685 257 Y HA 0.205 4.755 4.550 0.001 0.000 0.257 257 Y C 1.511 177.425 175.900 0.025 0.000 1.053 257 Y CA -0.491 57.566 58.100 -0.072 0.000 1.106 257 Y CB 0.057 38.422 38.460 -0.158 0.000 1.193 257 Y HN -0.266 nan 8.280 nan 0.000 0.602 258 L N 1.028 122.323 121.223 0.120 0.000 2.141 258 L HA -0.177 4.164 4.340 0.001 0.000 0.209 258 L C 2.228 179.155 176.870 0.095 0.000 1.094 258 L CA 1.790 56.710 54.840 0.133 0.000 0.763 258 L CB -0.478 41.642 42.059 0.102 0.000 0.908 258 L HN 0.446 nan 8.230 nan 0.000 0.437 259 D N -0.719 119.716 120.400 0.058 0.000 2.144 259 D HA -0.215 4.426 4.640 0.001 0.000 0.200 259 D C 1.989 178.344 176.300 0.093 0.000 0.978 259 D CA 1.167 55.200 54.000 0.054 0.000 0.833 259 D CB -0.236 40.579 40.800 0.024 0.000 0.961 259 D HN 0.240 nan 8.370 nan 0.000 0.470 260 I N 0.933 121.588 120.570 0.142 0.000 2.353 260 I HA -0.139 4.031 4.170 0.001 0.000 0.248 260 I C 2.662 178.875 176.117 0.161 0.000 1.119 260 I CA 0.352 61.767 61.300 0.191 0.000 1.417 260 I CB -0.804 37.389 38.000 0.321 0.000 1.078 260 I HN -0.032 nan 8.210 nan 0.000 0.421 261 V N 1.508 121.512 119.914 0.150 0.000 2.295 261 V HA -0.279 3.841 4.120 0.001 0.000 0.246 261 V C 2.787 178.936 176.094 0.091 0.000 1.049 261 V CA 2.020 64.390 62.300 0.116 0.000 1.024 261 V CB -0.808 31.084 31.823 0.115 0.000 0.648 261 V HN 0.346 nan 8.190 nan 0.000 0.447 262 R N 0.973 121.523 120.500 0.084 0.000 2.081 262 R HA -0.193 4.147 4.340 0.001 0.000 0.235 262 R C 2.112 178.445 176.300 0.056 0.000 1.131 262 R CA 2.244 58.381 56.100 0.061 0.000 0.960 262 R CB -0.823 29.507 30.300 0.050 0.000 0.856 262 R HN 0.605 nan 8.270 nan 0.000 0.436 263 E N -0.429 119.811 120.200 0.066 0.000 2.058 263 E HA -0.159 4.191 4.350 0.001 0.000 0.194 263 E C 1.838 178.473 176.600 0.058 0.000 0.997 263 E CA 2.048 58.484 56.400 0.060 0.000 0.801 263 E CB -0.117 29.630 29.700 0.079 0.000 0.746 263 E HN 0.278 nan 8.360 nan 0.000 0.450 264 V N -0.441 119.525 119.914 0.087 0.000 2.667 264 V HA -0.074 4.046 4.120 0.001 0.000 0.252 264 V C 2.052 178.207 176.094 0.102 0.000 1.065 264 V CA 1.857 64.222 62.300 0.109 0.000 1.083 264 V CB -0.280 31.626 31.823 0.138 0.000 0.692 264 V HN 0.070 nan 8.190 nan 0.000 0.468 265 K N 0.782 121.227 120.400 0.074 0.000 2.217 265 K HA -0.085 4.236 4.320 0.001 0.000 0.202 265 K C 1.650 178.273 176.600 0.038 0.000 1.051 265 K CA 1.791 58.115 56.287 0.062 0.000 0.952 265 K CB -0.445 32.084 32.500 0.049 0.000 0.736 265 K HN 0.556 nan 8.250 nan 0.000 0.453 266 D N 0.083 120.494 120.400 0.018 0.000 2.162 266 D HA -0.046 4.595 4.640 0.001 0.000 0.203 266 D C 1.452 177.721 176.300 -0.052 0.000 0.967 266 D CA 0.935 54.931 54.000 -0.007 0.000 0.840 266 D CB 0.129 40.926 40.800 -0.004 0.000 0.972 266 D HN 0.181 nan 8.370 nan 0.000 0.482 267 K N -0.439 119.904 120.400 -0.094 0.000 2.217 267 K HA -0.048 4.272 4.320 0.001 0.000 0.202 267 K C 0.154 176.467 176.600 -0.478 0.000 1.051 267 K CA 0.774 56.895 56.287 -0.276 0.000 0.952 267 K CB 0.076 32.385 32.500 -0.318 0.000 0.736 267 K HN 0.279 nan 8.250 nan 0.000 0.453 268 H N -0.513 118.563 119.070 0.010 0.000 2.511 268 H HA 0.110 4.666 4.556 0.001 0.000 0.228 268 H C -2.004 173.326 175.328 0.004 0.000 1.424 268 H CA -1.339 54.713 56.048 0.005 0.000 1.321 268 H CB 0.967 30.731 29.762 0.003 0.000 1.720 268 H HN 0.053 nan 8.280 nan 0.000 0.512 269 P HA -0.160 nan 4.420 nan 0.000 0.226 269 P C 0.303 177.632 177.300 0.048 0.000 1.146 269 P CA 1.098 64.228 63.100 0.050 0.000 0.773 269 P CB 0.602 32.317 31.700 0.024 0.000 0.772 270 D N -0.543 119.894 120.400 0.061 0.000 2.349 270 D HA 0.117 4.757 4.640 0.001 0.000 0.215 270 D C 0.914 177.230 176.300 0.026 0.000 1.016 270 D CA 0.364 54.387 54.000 0.039 0.000 0.870 270 D CB 0.382 41.205 40.800 0.038 0.000 0.917 270 D HN 0.285 nan 8.370 nan 0.000 0.524 271 L N 1.152 122.393 121.223 0.031 0.000 2.331 271 L HA 0.377 4.717 4.340 0.001 0.000 0.275 271 L C -2.327 174.543 176.870 -0.001 0.000 1.022 271 L CA -2.014 52.826 54.840 0.000 0.000 0.812 271 L CB 1.634 43.676 42.059 -0.028 0.000 1.257 271 L HN -0.375 nan 8.230 nan 0.000 0.435 272 P HA 0.152 nan 4.420 nan 0.000 0.271 272 P C -1.068 176.216 177.300 -0.026 0.000 1.216 272 P CA -0.080 63.010 63.100 -0.018 0.000 0.771 272 P CB 0.667 32.351 31.700 -0.026 0.000 0.864 273 L N 2.509 123.720 121.223 -0.020 0.000 2.322 273 L HA 0.729 5.069 4.340 0.001 0.000 0.281 273 L C -0.394 176.445 176.870 -0.051 0.000 1.014 273 L CA -0.680 54.144 54.840 -0.027 0.000 0.815 273 L CB 1.413 43.472 42.059 -0.000 0.000 1.247 273 L HN 0.397 nan 8.230 nan 0.000 0.421 274 A N 4.346 127.116 122.820 -0.083 0.000 2.356 274 A HA 0.742 5.062 4.320 0.001 0.000 0.323 274 A C -1.412 176.084 177.584 -0.147 0.000 1.119 274 A CA -0.491 51.473 52.037 -0.122 0.000 0.790 274 A CB 2.106 21.015 19.000 -0.152 0.000 1.273 274 A HN 0.477 nan 8.150 nan 0.000 0.452 275 V N 1.664 121.453 119.914 -0.208 0.000 2.709 275 V HA 0.569 4.690 4.120 0.001 0.000 0.308 275 V C -1.921 174.030 176.094 -0.238 0.000 1.062 275 V CA -0.563 61.581 62.300 -0.259 0.000 0.901 275 V CB 1.777 33.307 31.823 -0.489 0.000 1.003 275 V HN 0.840 nan 8.190 nan 0.000 0.425 276 Y N 5.662 125.852 120.300 -0.183 0.000 2.367 276 Y HA 0.462 5.012 4.550 0.001 0.000 0.342 276 Y C 0.183 176.132 175.900 0.080 0.000 0.979 276 Y CA -0.634 57.432 58.100 -0.057 0.000 1.161 276 Y CB 0.627 39.083 38.460 -0.007 0.000 1.155 276 Y HN 0.840 nan 8.280 nan 0.000 0.503 277 H N 6.015 125.266 119.070 0.301 0.000 2.982 277 H HA 0.291 4.847 4.556 0.001 0.000 0.261 277 H C -0.227 175.495 175.328 0.657 0.000 1.603 277 H CA -0.648 55.671 56.048 0.452 0.000 1.398 277 H CB -0.800 29.265 29.762 0.505 0.000 1.693 277 H HN 0.506 nan 8.280 nan 0.000 0.535 278 V N 2.123 122.410 119.914 0.621 0.000 3.332 278 V HA -0.018 4.102 4.120 0.001 0.000 0.305 278 V C 1.580 177.960 176.094 0.476 0.000 1.114 278 V CA 0.514 63.121 62.300 0.512 0.000 1.194 278 V CB 0.545 32.598 31.823 0.383 0.000 1.027 278 V HN 0.793 nan 8.190 nan 0.000 0.492 279 S N 2.277 118.229 115.700 0.421 0.000 2.380 279 S HA -0.154 4.316 4.470 0.001 0.000 0.229 279 S C 1.903 176.663 174.600 0.266 0.000 1.043 279 S CA 1.593 59.905 58.200 0.186 0.000 1.038 279 S CB -1.517 61.728 63.200 0.075 0.000 0.872 279 S HN 1.656 nan 8.310 nan 0.000 0.456 280 G N 1.419 110.404 108.800 0.308 0.000 2.422 280 G HA2 -0.117 3.843 3.960 0.001 0.000 0.218 280 G HA3 -0.117 3.843 3.960 0.001 0.000 0.218 280 G C 1.389 176.420 174.900 0.218 0.000 1.146 280 G CA 0.777 46.074 45.100 0.328 0.000 0.769 280 G HN 0.694 nan 8.290 nan 0.000 0.547 281 E N -0.478 119.819 120.200 0.161 0.000 2.107 281 E HA -0.023 4.327 4.350 0.001 0.000 0.191 281 E C 2.017 178.748 176.600 0.219 0.000 0.982 281 E CA 0.413 56.885 56.400 0.118 0.000 0.809 281 E CB -0.215 29.627 29.700 0.237 0.000 0.756 281 E HN 0.451 nan 8.360 nan 0.000 0.459 282 F N 1.971 121.970 119.950 0.082 0.000 2.069 282 F HA -0.267 4.260 4.527 0.001 0.000 0.298 282 F C 2.252 178.266 175.800 0.358 0.000 1.113 282 F CA 1.789 59.922 58.000 0.222 0.000 1.214 282 F CB -0.281 38.742 39.000 0.038 0.000 0.978 282 F HN -0.036 nan 8.300 nan 0.000 0.474 283 A N 0.575 123.644 122.820 0.416 0.000 1.898 283 A HA -0.203 4.117 4.320 0.001 0.000 0.216 283 A C 2.375 180.185 177.584 0.376 0.000 1.181 283 A CA 1.590 53.865 52.037 0.396 0.000 0.620 283 A CB -0.989 18.177 19.000 0.278 0.000 0.819 283 A HN 0.624 nan 8.150 nan 0.000 0.442 284 M N -0.507 119.254 119.600 0.269 0.000 2.089 284 M HA -0.192 4.288 4.480 0.001 0.000 0.257 284 M C 1.808 178.297 176.300 0.314 0.000 1.071 284 M CA 1.905 57.346 55.300 0.235 0.000 1.096 284 M CB -0.263 32.421 32.600 0.140 0.000 1.330 284 M HN 0.425 nan 8.290 nan 0.000 0.403 285 L N -1.414 120.004 121.223 0.326 0.000 2.179 285 L HA -0.180 4.160 4.340 0.001 0.000 0.208 285 L C 2.416 179.515 176.870 0.381 0.000 1.096 285 L CA 0.690 55.763 54.840 0.388 0.000 0.779 285 L CB -0.814 41.400 42.059 0.258 0.000 0.922 285 L HN 0.647 nan 8.230 nan 0.000 0.443 286 W N 1.151 122.542 121.300 0.152 0.000 2.378 286 W HA -0.201 4.459 4.660 0.001 0.000 0.313 286 W C 2.334 178.873 176.519 0.034 0.000 1.197 286 W CA 1.747 59.134 57.345 0.069 0.000 1.304 286 W CB -0.320 29.118 29.460 -0.036 0.000 1.148 286 W HN 0.260 nan 8.180 nan 0.000 0.494 287 H N -0.870 118.367 119.070 0.279 0.000 2.495 287 H HA 0.049 4.605 4.556 0.001 0.000 0.287 287 H C 2.458 177.763 175.328 -0.038 0.000 1.033 287 H CA 1.642 57.772 56.048 0.136 0.000 1.307 287 H CB -0.813 29.063 29.762 0.190 0.000 1.401 287 H HN 0.199 nan 8.280 nan 0.000 0.555 288 G N 0.038 108.883 108.800 0.075 0.000 2.402 288 G HA2 -0.188 3.772 3.960 0.001 0.000 0.216 288 G HA3 -0.188 3.772 3.960 0.001 0.000 0.216 288 G C 1.870 176.299 174.900 -0.785 0.000 1.162 288 G CA 0.725 45.700 45.100 -0.208 0.000 0.777 288 G HN 0.502 nan 8.290 nan 0.000 0.539 289 A N -0.083 122.317 122.820 -0.701 0.000 1.929 289 A HA 0.021 4.341 4.320 0.001 0.000 0.216 289 A C 2.385 179.690 177.584 -0.465 0.000 1.176 289 A CA 1.592 53.216 52.037 -0.687 0.000 0.628 289 A CB -0.270 18.515 19.000 -0.359 0.000 0.816 289 A HN 0.280 nan 8.150 nan 0.000 0.444 290 Q N -0.281 119.273 119.800 -0.411 0.000 2.084 290 Q HA -0.103 4.237 4.340 0.001 0.000 0.202 290 Q C 2.226 178.092 176.000 -0.223 0.000 0.978 290 Q CA 1.622 57.230 55.803 -0.326 0.000 0.844 290 Q CB -0.734 27.816 28.738 -0.315 0.000 0.898 290 Q HN 0.638 nan 8.270 nan 0.000 0.426 291 A N -0.044 122.656 122.820 -0.201 0.000 2.239 291 A HA 0.218 4.538 4.320 0.001 0.000 0.209 291 A C 1.329 178.807 177.584 -0.178 0.000 1.171 291 A CA 1.021 52.971 52.037 -0.144 0.000 0.768 291 A CB -0.507 18.436 19.000 -0.096 0.000 0.790 291 A HN 0.449 nan 8.150 nan 0.000 0.478 292 G N -2.123 106.522 108.800 -0.258 0.000 2.225 292 G HA2 -0.000 3.960 3.960 0.001 0.000 0.264 292 G HA3 -0.000 3.960 3.960 0.001 0.000 0.264 292 G C 0.800 175.558 174.900 -0.237 0.000 1.060 292 G CA 0.613 45.573 45.100 -0.233 0.000 0.833 292 G HN 1.378 nan 8.290 nan 0.000 0.498 293 A N -0.957 121.623 122.820 -0.400 0.000 2.081 293 A HA 0.704 5.024 4.320 0.001 0.000 0.214 293 A C 0.703 178.227 177.584 -0.100 0.000 1.158 293 A CA 1.663 53.546 52.037 -0.256 0.000 0.724 293 A CB -0.001 18.846 19.000 -0.254 0.000 0.826 293 A HN 1.770 nan 8.150 nan 0.000 0.463 294 F N -3.382 116.529 119.950 -0.064 0.000 2.900 294 F HA 0.445 4.972 4.527 0.000 0.000 0.321 294 F C -1.303 174.435 175.800 -0.104 0.000 1.160 294 F CA -1.856 56.096 58.000 -0.080 0.000 0.890 294 F CB 0.393 39.345 39.000 -0.080 0.000 1.334 294 F HN -0.124 nan 8.300 nan 0.000 0.459 295 D N 1.864 122.362 120.400 0.162 0.000 2.295 295 D HA 0.144 4.785 4.640 0.001 0.000 0.248 295 D C 0.920 177.269 176.300 0.082 0.000 1.154 295 D CA -0.229 53.785 54.000 0.024 0.000 0.857 295 D CB 1.681 42.448 40.800 -0.055 0.000 1.117 295 D HN 0.749 nan 8.370 nan 0.000 0.468 296 L N 6.074 127.303 121.223 0.009 0.000 1.991 296 L HA -0.239 4.101 4.340 0.001 0.000 0.221 296 L C 2.442 179.254 176.870 -0.097 0.000 1.079 296 L CA 2.123 56.976 54.840 0.022 0.000 0.778 296 L CB -0.562 41.476 42.059 -0.034 0.000 0.893 296 L HN 0.561 nan 8.230 nan 0.000 0.437 297 K N -1.116 119.118 120.400 -0.278 0.000 2.044 297 K HA -0.239 4.082 4.320 0.001 0.000 0.210 297 K C 1.944 178.214 176.600 -0.551 0.000 1.049 297 K CA 1.635 57.438 56.287 -0.807 0.000 0.927 297 K CB -0.322 31.516 32.500 -1.103 0.000 0.713 297 K HN 0.502 nan 8.250 nan 0.000 0.443 298 A N 0.764 123.381 122.820 -0.337 0.000 1.902 298 A HA -0.078 4.242 4.320 0.001 0.000 0.217 298 A C 2.295 179.737 177.584 -0.238 0.000 1.181 298 A CA 1.843 53.727 52.037 -0.254 0.000 0.623 298 A CB -0.729 18.169 19.000 -0.171 0.000 0.818 298 A HN 0.501 nan 8.150 nan 0.000 0.443 299 A N -0.643 122.049 122.820 -0.213 0.000 1.897 299 A HA 0.063 4.383 4.320 0.001 0.000 0.215 299 A C 2.210 179.636 177.584 -0.262 0.000 1.181 299 A CA 1.645 53.498 52.037 -0.307 0.000 0.620 299 A CB -0.845 17.905 19.000 -0.417 0.000 0.821 299 A HN 0.366 nan 8.150 nan 0.000 0.443 300 V N 0.031 119.809 119.914 -0.227 0.000 2.358 300 V HA -0.227 3.893 4.120 0.001 0.000 0.246 300 V C 2.538 178.538 176.094 -0.157 0.000 1.047 300 V CA 1.838 64.005 62.300 -0.223 0.000 1.035 300 V CB -0.723 30.937 31.823 -0.271 0.000 0.658 300 V HN 0.545 nan 8.190 nan 0.000 0.452 301 L N -0.175 120.948 121.223 -0.167 0.000 2.056 301 L HA -0.180 4.160 4.340 0.001 0.000 0.207 301 L C 2.615 179.380 176.870 -0.175 0.000 1.078 301 L CA 1.853 56.616 54.840 -0.128 0.000 0.749 301 L CB -0.455 41.506 42.059 -0.164 0.000 0.901 301 L HN 0.427 nan 8.230 nan 0.000 0.433 302 E N 0.335 120.405 120.200 -0.216 0.000 2.118 302 E HA -0.259 4.092 4.350 0.001 0.000 0.195 302 E C 2.145 178.568 176.600 -0.295 0.000 0.992 302 E CA 1.310 57.573 56.400 -0.229 0.000 0.804 302 E CB 0.019 29.576 29.700 -0.238 0.000 0.741 302 E HN 0.458 nan 8.360 nan 0.000 0.458 303 A N 0.729 123.331 122.820 -0.364 0.000 1.898 303 A HA -0.154 4.166 4.320 0.001 0.000 0.216 303 A C 2.158 179.273 177.584 -0.781 0.000 1.181 303 A CA 1.514 53.194 52.037 -0.595 0.000 0.620 303 A CB -0.365 18.293 19.000 -0.571 0.000 0.819 303 A HN 0.283 nan 8.150 nan 0.000 0.442 304 M N -0.182 119.160 119.600 -0.431 0.000 2.159 304 M HA -0.103 4.378 4.480 0.001 0.000 0.263 304 M C 2.127 178.330 176.300 -0.161 0.000 1.063 304 M CA 1.900 57.072 55.300 -0.213 0.000 1.110 304 M CB -2.026 30.564 32.600 -0.017 0.000 1.374 304 M HN 0.422 nan 8.290 nan 0.000 0.411 305 T N 1.268 115.712 114.554 -0.182 0.000 2.708 305 T HA -0.057 4.293 4.350 0.001 0.000 0.266 305 T C 1.957 176.580 174.700 -0.128 0.000 1.037 305 T CA 1.655 63.682 62.100 -0.122 0.000 1.146 305 T CB -0.325 68.469 68.868 -0.124 0.000 0.865 305 T HN 0.487 nan 8.240 nan 0.000 0.435 306 A N 1.520 124.198 122.820 -0.238 0.000 1.873 306 A HA -0.097 4.223 4.320 0.001 0.000 0.218 306 A C 1.963 179.524 177.584 -0.038 0.000 1.193 306 A CA 1.617 53.537 52.037 -0.196 0.000 0.629 306 A CB -1.075 17.729 19.000 -0.327 0.000 0.826 306 A HN 0.427 nan 8.150 nan 0.000 0.447 307 F N 0.182 120.104 119.950 -0.048 0.000 2.126 307 F HA -0.158 4.369 4.527 0.001 0.000 0.299 307 F C 2.612 178.403 175.800 -0.015 0.000 1.096 307 F CA 1.329 59.313 58.000 -0.027 0.000 1.255 307 F CB -0.744 38.235 39.000 -0.035 0.000 0.997 307 F HN 0.189 nan 8.300 nan 0.000 0.479 308 R N -0.128 120.467 120.500 0.159 0.000 2.090 308 R HA -0.089 4.251 4.340 0.001 0.000 0.228 308 R C 2.313 178.647 176.300 0.056 0.000 1.110 308 R CA 0.882 57.035 56.100 0.088 0.000 0.973 308 R CB -0.642 29.690 30.300 0.053 0.000 0.869 308 R HN 0.272 nan 8.270 nan 0.000 0.440 309 R N 0.864 121.384 120.500 0.035 0.000 2.115 309 R HA -0.028 4.312 4.340 0.001 0.000 0.230 309 R C 1.888 178.207 176.300 0.032 0.000 1.111 309 R CA 1.275 57.385 56.100 0.016 0.000 0.976 309 R CB -0.064 30.228 30.300 -0.013 0.000 0.870 309 R HN 0.180 nan 8.270 nan 0.000 0.445 310 A N -0.769 122.089 122.820 0.062 0.000 2.167 310 A HA 0.147 4.467 4.320 0.001 0.000 0.214 310 A C 1.393 179.018 177.584 0.067 0.000 1.151 310 A CA 1.139 53.219 52.037 0.072 0.000 0.735 310 A CB 0.059 19.128 19.000 0.116 0.000 0.802 310 A HN 0.565 nan 8.150 nan 0.000 0.467 311 G N -2.752 106.087 108.800 0.064 0.000 2.227 311 G HA2 0.224 4.185 3.960 0.001 0.000 0.168 311 G HA3 0.224 4.185 3.960 0.001 0.000 0.168 311 G C 0.309 175.236 174.900 0.045 0.000 1.006 311 G CA -0.006 45.123 45.100 0.050 0.000 0.684 311 G HN 1.380 nan 8.290 nan 0.000 0.489 312 A N 0.579 123.433 122.820 0.056 0.000 2.401 312 A HA 0.602 4.923 4.320 0.001 0.000 0.259 312 A C 0.854 178.455 177.584 0.029 0.000 1.103 312 A CA 0.592 52.646 52.037 0.029 0.000 0.789 312 A CB 0.346 19.351 19.000 0.009 0.000 1.035 312 A HN 0.218 nan 8.150 nan 0.000 0.491 313 D N 1.259 121.663 120.400 0.006 0.000 2.389 313 D HA 0.189 4.829 4.640 0.001 0.000 0.206 313 D C -0.225 176.072 176.300 -0.005 0.000 1.055 313 D CA 0.849 54.853 54.000 0.006 0.000 0.856 313 D CB 0.483 41.282 40.800 -0.001 0.000 0.957 313 D HN 0.504 nan 8.370 nan 0.000 0.509 314 I N 0.915 121.470 120.570 -0.026 0.000 2.647 314 I HA 0.345 4.515 4.170 0.001 0.000 0.295 314 I C -0.837 175.239 176.117 -0.069 0.000 1.078 314 I CA -0.673 60.600 61.300 -0.045 0.000 1.048 314 I CB 3.031 40.988 38.000 -0.072 0.000 1.239 314 I HN -0.296 nan 8.210 nan 0.000 0.421 315 I N 6.138 126.674 120.570 -0.057 0.000 2.500 315 I HA 0.397 4.567 4.170 0.001 0.000 0.286 315 I C -0.828 175.232 176.117 -0.096 0.000 1.063 315 I CA -0.379 60.878 61.300 -0.072 0.000 1.062 315 I CB 1.804 39.850 38.000 0.077 0.000 1.223 315 I HN 0.349 nan 8.210 nan 0.000 0.435 316 I N 5.434 125.866 120.570 -0.230 0.000 2.291 316 I HA 0.279 4.450 4.170 0.001 0.000 0.292 316 I C 0.281 176.223 176.117 -0.292 0.000 1.064 316 I CA 0.262 61.319 61.300 -0.405 0.000 1.269 316 I CB 1.013 38.501 38.000 -0.852 0.000 1.418 316 I HN 0.518 nan 8.210 nan 0.000 0.485 317 T N 4.123 118.615 114.554 -0.103 0.000 2.933 317 T HA 0.359 4.710 4.350 0.001 0.000 0.305 317 T C 0.444 175.207 174.700 0.106 0.000 1.092 317 T CA -0.365 61.831 62.100 0.159 0.000 1.008 317 T CB 0.797 69.978 68.868 0.522 0.000 1.102 317 T HN 0.371 nan 8.240 nan 0.000 0.469 318 Y N 1.957 122.434 120.300 0.295 0.000 2.571 318 Y HA 0.108 4.658 4.550 0.001 0.000 0.294 318 Y C 1.251 177.334 175.900 0.305 0.000 1.141 318 Y CA 0.618 58.815 58.100 0.161 0.000 1.308 318 Y CB -0.265 37.980 38.460 -0.359 0.000 1.002 318 Y HN 0.690 nan 8.280 nan 0.000 0.551 319 Y N -0.360 120.325 120.300 0.641 0.000 2.502 319 Y HA -0.072 4.478 4.550 0.001 0.000 0.295 319 Y C 2.081 178.121 175.900 0.233 0.000 1.193 319 Y CA 0.265 58.664 58.100 0.498 0.000 1.295 319 Y CB -0.684 38.094 38.460 0.530 0.000 1.059 319 Y HN 0.073 nan 8.280 nan 0.000 0.514 320 T N 0.567 115.311 114.554 0.315 0.000 2.720 320 T HA -0.165 4.185 4.350 0.001 0.000 0.268 320 T C -0.492 174.139 174.700 -0.115 0.000 1.037 320 T CA 1.595 63.748 62.100 0.088 0.000 1.144 320 T CB -0.989 67.914 68.868 0.059 0.000 0.864 320 T HN 0.246 nan 8.240 nan 0.000 0.444 321 P HA -0.137 nan 4.420 nan 0.000 0.213 321 P C 1.887 179.039 177.300 -0.247 0.000 1.170 321 P CA 1.165 64.104 63.100 -0.268 0.000 0.898 321 P CB -0.185 31.374 31.700 -0.235 0.000 0.787 322 Q N -0.631 119.004 119.800 -0.274 0.000 2.291 322 Q HA -0.079 4.261 4.340 0.001 0.000 0.205 322 Q C 2.167 177.586 176.000 -0.968 0.000 0.970 322 Q CA 1.195 56.583 55.803 -0.692 0.000 0.876 322 Q CB -1.236 27.014 28.738 -0.814 0.000 0.935 322 Q HN 0.317 nan 8.270 nan 0.000 0.455 323 L N 0.688 121.661 121.223 -0.417 0.000 2.005 323 L HA -0.178 4.162 4.340 0.001 0.000 0.207 323 L C 2.191 179.042 176.870 -0.032 0.000 1.072 323 L CA 0.936 55.727 54.840 -0.081 0.000 0.744 323 L CB -0.524 41.610 42.059 0.124 0.000 0.895 323 L HN 0.228 nan 8.230 nan 0.000 0.433 324 L N -1.921 119.257 121.223 -0.074 0.000 2.549 324 L HA -0.077 4.263 4.340 0.001 0.000 0.229 324 L C 2.088 178.925 176.870 -0.055 0.000 1.158 324 L CA 1.094 55.907 54.840 -0.045 0.000 0.842 324 L CB -1.172 40.846 42.059 -0.068 0.000 0.952 324 L HN 0.189 nan 8.230 nan 0.000 0.452 325 Q N 0.040 119.761 119.800 -0.132 0.000 2.013 325 Q HA -0.081 4.259 4.340 0.001 0.000 0.195 325 Q C 1.800 177.818 176.000 0.030 0.000 0.974 325 Q CA 1.360 57.093 55.803 -0.117 0.000 0.826 325 Q CB -0.444 28.131 28.738 -0.271 0.000 0.895 325 Q HN 0.521 nan 8.270 nan 0.000 0.448 326 W N 0.051 121.372 121.300 0.035 0.000 2.504 326 W HA -0.043 4.617 4.660 0.000 0.000 0.257 326 W C 0.426 176.954 176.519 0.016 0.000 1.225 326 W CA 0.324 57.684 57.345 0.025 0.000 1.205 326 W CB -0.484 28.992 29.460 0.026 0.000 1.137 326 W HN 0.195 nan 8.180 nan 0.000 0.612 327 L N 0.690 122.033 121.223 0.200 0.000 2.928 327 L HA 0.175 4.515 4.340 0.001 0.000 0.236 327 L C 0.414 177.333 176.870 0.080 0.000 1.290 327 L CA 0.540 55.454 54.840 0.124 0.000 1.099 327 L CB -1.109 41.004 42.059 0.090 0.000 1.437 327 L HN -0.282 nan 8.230 nan 0.000 0.493 328 K N 0.000 120.454 120.400 0.089 0.000 2.780 328 K HA 0.000 4.320 4.320 0.001 0.000 0.191 328 K CA 0.000 56.323 56.287 0.061 0.000 0.838 328 K CB 0.000 32.526 32.500 0.043 0.000 1.064 328 K HN 0.000 nan 8.250 nan 0.000 0.543