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 2zz3_1_B DATA FIRST_RESID 11 DATA SEQUENCE VMNRLILAMD LMNRDDALRV TGEVREYIDT VKIGYPLVLS EGMDIIAEFR DATA SEQUENCE KRFGCRIIAA FKVADIPETN EKICRATFKA GADAIIVHGF PGADSVRACL DATA SEQUENCE NVAEEMGREV FLLTEMSHPG AEMFIQGAAD EIARMGVDLG VKNYVGPSTR DATA SEQUENCE PERLSRLREI IGQDSFLISP GVGAQGGDPG ETLRFADAII VGRSIYLADN DATA SEQUENCE PAAAAAGIIE SIKDL 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 11 V HA 0.000 nan 4.120 nan 0.000 0.244 11 V C 0.000 176.158 176.094 0.107 0.000 1.182 11 V CA 0.000 62.386 62.300 0.144 0.000 1.235 11 V CB 0.000 31.943 31.823 0.201 0.000 1.184 12 M N 4.496 124.145 119.600 0.081 0.000 2.327 12 M HA 0.242 4.724 4.480 0.003 0.000 0.353 12 M C 1.016 177.364 176.300 0.080 0.000 1.539 12 M CA 1.206 56.547 55.300 0.069 0.000 1.039 12 M CB -0.474 32.160 32.600 0.056 0.000 1.967 12 M HN 1.038 nan 8.290 nan 0.000 0.459 13 N N 3.524 122.269 118.700 0.075 0.000 2.778 13 N HA -0.236 4.506 4.740 0.003 0.000 0.249 13 N C -0.419 175.132 175.510 0.068 0.000 1.069 13 N CA 1.456 54.550 53.050 0.074 0.000 0.831 13 N CB -0.947 37.596 38.487 0.093 0.000 1.142 13 N HN 0.906 nan 8.380 nan 0.000 0.573 14 R N -2.482 118.068 120.500 0.084 0.000 3.863 14 R HA -0.213 4.128 4.340 0.003 0.000 0.313 14 R C -0.374 175.965 176.300 0.065 0.000 1.202 14 R CA 1.079 57.231 56.100 0.087 0.000 0.852 14 R CB -1.580 28.758 30.300 0.063 0.000 1.292 14 R HN 0.291 nan 8.270 nan 0.000 0.519 15 L N 0.951 122.215 121.223 0.067 0.000 2.349 15 L HA 0.573 4.915 4.340 0.003 0.000 0.278 15 L C -0.534 176.368 176.870 0.053 0.000 0.996 15 L CA -0.641 54.228 54.840 0.048 0.000 0.825 15 L CB 1.607 43.692 42.059 0.043 0.000 1.243 15 L HN 0.089 nan 8.230 nan 0.000 0.412 16 I N 5.424 126.014 120.570 0.035 0.000 2.406 16 I HA 0.338 4.509 4.170 0.003 0.000 0.290 16 I C -0.811 175.318 176.117 0.020 0.000 0.999 16 I CA -0.881 60.434 61.300 0.026 0.000 1.124 16 I CB 1.913 39.914 38.000 0.002 0.000 1.289 16 I HN 0.482 nan 8.210 nan 0.000 0.441 17 L N 6.923 128.164 121.223 0.030 0.000 2.290 17 L HA 0.608 4.949 4.340 0.003 0.000 0.284 17 L C 0.177 177.077 176.870 0.048 0.000 1.078 17 L CA 0.104 54.973 54.840 0.048 0.000 0.815 17 L CB 1.085 43.178 42.059 0.056 0.000 1.162 17 L HN 0.689 nan 8.230 nan 0.000 0.435 18 A N 6.130 128.998 122.820 0.080 0.000 2.316 18 A HA 0.486 4.808 4.320 0.003 0.000 0.311 18 A C -0.099 177.567 177.584 0.136 0.000 1.339 18 A CA -0.500 51.584 52.037 0.079 0.000 0.960 18 A CB -0.167 18.888 19.000 0.092 0.000 1.152 18 A HN 0.762 nan 8.150 nan 0.000 0.547 19 M N 3.254 122.865 119.600 0.020 0.000 2.664 19 M HA 0.265 4.747 4.480 0.003 0.000 0.332 19 M C -0.714 175.472 176.300 -0.191 0.000 1.354 19 M CA -0.770 54.489 55.300 -0.068 0.000 1.399 19 M CB -0.312 32.275 32.600 -0.021 0.000 1.224 19 M HN 0.518 nan 8.290 nan 0.000 0.479 20 D N 3.546 123.735 120.400 -0.352 0.000 2.388 20 D HA 0.169 4.811 4.640 0.003 0.000 0.221 20 D C 0.161 176.196 176.300 -0.442 0.000 1.133 20 D CA 0.169 53.994 54.000 -0.293 0.000 0.831 20 D CB 0.166 40.940 40.800 -0.042 0.000 0.962 20 D HN 0.482 nan 8.370 nan 0.000 0.502 21 L N 0.257 121.119 121.223 -0.601 0.000 2.473 21 L HA 0.175 4.517 4.340 0.003 0.000 0.268 21 L C 1.670 178.442 176.870 -0.163 0.000 1.215 21 L CA 0.081 54.699 54.840 -0.371 0.000 0.823 21 L CB 0.768 42.656 42.059 -0.285 0.000 1.099 21 L HN -0.200 nan 8.230 nan 0.000 0.483 22 M N 1.125 120.674 119.600 -0.085 0.000 2.333 22 M HA 0.104 4.585 4.480 0.003 0.000 0.257 22 M C -0.419 175.874 176.300 -0.011 0.000 1.078 22 M CA -0.055 55.221 55.300 -0.040 0.000 1.005 22 M CB 0.102 32.688 32.600 -0.024 0.000 1.444 22 M HN 0.670 nan 8.290 nan 0.000 0.496 23 N N -0.635 118.063 118.700 -0.002 0.000 2.284 23 N HA 0.302 5.043 4.740 0.003 0.000 0.300 23 N C 0.218 175.756 175.510 0.047 0.000 1.047 23 N CA -0.854 52.209 53.050 0.021 0.000 0.821 23 N CB 1.145 39.644 38.487 0.020 0.000 1.337 23 N HN -0.066 nan 8.380 nan 0.000 0.482 24 R N 1.101 121.641 120.500 0.067 0.000 2.096 24 R HA -0.206 4.136 4.340 0.003 0.000 0.240 24 R C 0.263 176.631 176.300 0.113 0.000 1.139 24 R CA 2.059 58.227 56.100 0.114 0.000 0.952 24 R CB -0.289 30.072 30.300 0.101 0.000 0.854 24 R HN 0.697 nan 8.270 nan 0.000 0.436 25 D N 0.455 120.899 120.400 0.073 0.000 2.097 25 D HA -0.158 4.483 4.640 0.003 0.000 0.195 25 D C 1.491 177.830 176.300 0.066 0.000 0.989 25 D CA 1.373 55.410 54.000 0.063 0.000 0.827 25 D CB -0.403 40.423 40.800 0.043 0.000 0.966 25 D HN 0.318 nan 8.370 nan 0.000 0.456 26 D N 0.596 121.031 120.400 0.057 0.000 2.117 26 D HA -0.070 4.572 4.640 0.003 0.000 0.198 26 D C 2.059 178.398 176.300 0.065 0.000 0.982 26 D CA 1.166 55.196 54.000 0.050 0.000 0.828 26 D CB -0.312 40.507 40.800 0.032 0.000 0.967 26 D HN 0.127 nan 8.370 nan 0.000 0.464 27 A N 0.874 123.751 122.820 0.094 0.000 1.902 27 A HA -0.132 4.189 4.320 0.003 0.000 0.217 27 A C 2.415 180.128 177.584 0.215 0.000 1.181 27 A CA 0.959 53.100 52.037 0.174 0.000 0.623 27 A CB -0.819 18.336 19.000 0.259 0.000 0.818 27 A HN 0.191 nan 8.150 nan 0.000 0.443 28 L N -1.140 120.193 121.223 0.183 0.000 2.046 28 L HA -0.186 4.155 4.340 0.003 0.000 0.208 28 L C 2.827 179.749 176.870 0.085 0.000 1.077 28 L CA 1.771 56.678 54.840 0.113 0.000 0.747 28 L CB -0.487 41.635 42.059 0.104 0.000 0.896 28 L HN 0.489 nan 8.230 nan 0.000 0.432 29 R N 0.121 120.661 120.500 0.066 0.000 2.082 29 R HA -0.162 4.179 4.340 0.003 0.000 0.234 29 R C 2.221 178.529 176.300 0.013 0.000 1.136 29 R CA 1.972 58.099 56.100 0.045 0.000 0.935 29 R CB -0.327 30.000 30.300 0.044 0.000 0.842 29 R HN 0.135 nan 8.270 nan 0.000 0.430 30 V N 0.712 120.637 119.914 0.018 0.000 2.295 30 V HA -0.242 3.880 4.120 0.003 0.000 0.246 30 V C 2.323 178.378 176.094 -0.066 0.000 1.049 30 V CA 2.373 64.681 62.300 0.013 0.000 1.024 30 V CB -0.687 31.173 31.823 0.062 0.000 0.648 30 V HN 0.513 nan 8.190 nan 0.000 0.447 31 T N 0.374 114.828 114.554 -0.166 0.000 2.746 31 T HA -0.128 4.223 4.350 0.003 0.000 0.267 31 T C 1.891 176.215 174.700 -0.626 0.000 1.039 31 T CA 1.560 63.394 62.100 -0.444 0.000 1.142 31 T CB -0.636 67.785 68.868 -0.745 0.000 0.866 31 T HN 0.629 nan 8.240 nan 0.000 0.444 32 G N 1.120 109.642 108.800 -0.463 0.000 2.422 32 G HA2 -0.149 3.813 3.960 0.003 0.000 0.218 32 G HA3 -0.149 3.813 3.960 0.003 0.000 0.218 32 G C 1.425 176.283 174.900 -0.069 0.000 1.140 32 G CA 0.433 45.442 45.100 -0.152 0.000 0.775 32 G HN 0.514 nan 8.290 nan 0.000 0.545 33 E N -0.153 120.022 120.200 -0.043 0.000 2.204 33 E HA -0.046 4.306 4.350 0.003 0.000 0.194 33 E C 2.379 179.011 176.600 0.053 0.000 0.989 33 E CA 1.129 57.539 56.400 0.015 0.000 0.824 33 E CB 0.070 29.791 29.700 0.034 0.000 0.756 33 E HN 0.503 nan 8.360 nan 0.000 0.477 34 V N -1.457 118.473 119.914 0.027 0.000 3.483 34 V HA 0.249 4.371 4.120 0.003 0.000 0.301 34 V C 1.731 177.867 176.094 0.069 0.000 1.389 34 V CA -0.129 62.260 62.300 0.149 0.000 1.101 34 V CB 0.431 32.327 31.823 0.122 0.000 0.971 34 V HN -0.045 nan 8.190 nan 0.000 0.434 35 R N 3.178 123.635 120.500 -0.071 0.000 2.127 35 R HA -0.190 4.151 4.340 0.003 0.000 0.238 35 R C 2.104 178.346 176.300 -0.096 0.000 1.134 35 R CA 2.314 58.357 56.100 -0.095 0.000 0.975 35 R CB -0.707 29.541 30.300 -0.088 0.000 0.865 35 R HN 0.851 nan 8.270 nan 0.000 0.447 36 E N -1.354 118.718 120.200 -0.214 0.000 2.409 36 E HA -0.205 4.147 4.350 0.003 0.000 0.198 36 E C 0.708 177.056 176.600 -0.420 0.000 1.024 36 E CA 1.121 57.307 56.400 -0.356 0.000 0.861 36 E CB -0.192 29.197 29.700 -0.518 0.000 0.788 36 E HN 0.595 nan 8.360 nan 0.000 0.521 37 Y N 0.297 120.592 120.300 -0.008 0.000 2.462 37 Y HA 0.402 4.953 4.550 0.002 0.000 0.253 37 Y C 0.735 176.635 175.900 0.000 0.000 1.095 37 Y CA -0.423 57.675 58.100 -0.003 0.000 1.283 37 Y CB 0.976 39.432 38.460 -0.006 0.000 1.138 37 Y HN -0.085 nan 8.280 nan 0.000 0.522 38 I N 1.133 121.773 120.570 0.117 0.000 2.534 38 I HA 0.173 4.345 4.170 0.003 0.000 0.288 38 I C -0.607 175.534 176.117 0.040 0.000 1.077 38 I CA -0.541 60.805 61.300 0.077 0.000 1.051 38 I CB 1.914 39.956 38.000 0.070 0.000 1.234 38 I HN 0.026 nan 8.210 nan 0.000 0.425 39 D N 2.153 122.582 120.400 0.050 0.000 2.433 39 D HA 0.062 4.704 4.640 0.003 0.000 0.211 39 D C 0.053 176.392 176.300 0.064 0.000 1.114 39 D CA 0.099 54.130 54.000 0.052 0.000 0.837 39 D CB 0.639 41.467 40.800 0.047 0.000 0.984 39 D HN 0.284 nan 8.370 nan 0.000 0.505 40 T N 0.551 115.142 114.554 0.062 0.000 2.809 40 T HA 0.530 4.882 4.350 0.003 0.000 0.284 40 T C -0.586 174.141 174.700 0.045 0.000 0.992 40 T CA -0.563 61.573 62.100 0.059 0.000 0.957 40 T CB 2.315 71.224 68.868 0.068 0.000 0.942 40 T HN -0.142 nan 8.240 nan 0.000 0.439 41 V N 3.567 123.509 119.914 0.047 0.000 2.495 41 V HA 0.508 4.630 4.120 0.003 0.000 0.298 41 V C 0.046 176.123 176.094 -0.028 0.000 1.031 41 V CA -1.046 61.278 62.300 0.038 0.000 0.871 41 V CB 1.957 33.856 31.823 0.126 0.000 0.988 41 V HN 0.746 nan 8.190 nan 0.000 0.432 42 K N 5.179 125.544 120.400 -0.058 0.000 2.234 42 K HA 0.631 4.953 4.320 0.003 0.000 0.277 42 K C -1.211 175.309 176.600 -0.134 0.000 1.038 42 K CA -0.392 55.822 56.287 -0.121 0.000 0.888 42 K CB 0.760 33.194 32.500 -0.111 0.000 1.091 42 K HN 0.653 nan 8.250 nan 0.000 0.467 43 I N 3.765 124.216 120.570 -0.199 0.000 2.406 43 I HA 0.374 4.546 4.170 0.003 0.000 0.290 43 I C 0.456 176.470 176.117 -0.171 0.000 0.999 43 I CA -0.777 60.395 61.300 -0.213 0.000 1.124 43 I CB 2.020 39.842 38.000 -0.296 0.000 1.289 43 I HN 0.821 nan 8.210 nan 0.000 0.441 44 G N 3.442 112.201 108.800 -0.068 0.000 3.075 44 G HA2 0.322 4.284 3.960 0.003 0.000 0.253 44 G HA3 0.322 4.284 3.960 0.003 0.000 0.253 44 G C 0.101 175.058 174.900 0.095 0.000 1.353 44 G CA -0.245 44.870 45.100 0.024 0.000 1.051 44 G HN 0.576 nan 8.290 nan 0.000 0.553 45 Y N 0.455 120.824 120.300 0.115 0.000 2.274 45 Y HA -0.050 4.501 4.550 0.002 0.000 0.290 45 Y C 0.052 175.925 175.900 -0.045 0.000 1.145 45 Y CA 1.099 59.165 58.100 -0.057 0.000 1.203 45 Y CB -0.615 37.757 38.460 -0.148 0.000 0.984 45 Y HN 0.309 nan 8.280 nan 0.000 0.533 46 P HA -0.223 nan 4.420 nan 0.000 0.216 46 P C 1.565 178.874 177.300 0.014 0.000 1.153 46 P CA 1.323 64.450 63.100 0.044 0.000 0.858 46 P CB 0.027 31.735 31.700 0.014 0.000 0.789 47 L N -1.137 120.082 121.223 -0.006 0.000 2.127 47 L HA -0.027 4.315 4.340 0.003 0.000 0.203 47 L C 2.159 179.029 176.870 -0.001 0.000 1.080 47 L CA 1.568 56.389 54.840 -0.032 0.000 0.768 47 L CB -1.068 40.931 42.059 -0.101 0.000 0.924 47 L HN -0.222 nan 8.230 nan 0.000 0.444 48 V N -0.100 119.837 119.914 0.040 0.000 2.407 48 V HA -0.263 3.858 4.120 0.003 0.000 0.248 48 V C 2.442 178.568 176.094 0.053 0.000 1.055 48 V CA 1.845 64.187 62.300 0.069 0.000 1.049 48 V CB -0.480 31.440 31.823 0.162 0.000 0.662 48 V HN 0.408 nan 8.190 nan 0.000 0.455 49 L N -0.705 120.550 121.223 0.052 0.000 2.395 49 L HA -0.039 4.303 4.340 0.003 0.000 0.218 49 L C 2.330 179.196 176.870 -0.006 0.000 1.130 49 L CA 0.874 55.714 54.840 -0.001 0.000 0.826 49 L CB -0.360 41.675 42.059 -0.041 0.000 0.941 49 L HN 0.286 nan 8.230 nan 0.000 0.451 50 S N -0.877 114.826 115.700 0.005 0.000 2.441 50 S HA 0.015 4.486 4.470 0.003 0.000 0.224 50 S C 1.515 176.120 174.600 0.008 0.000 1.043 50 S CA 0.599 58.800 58.200 0.002 0.000 0.948 50 S CB 0.238 63.438 63.200 0.001 0.000 0.810 50 S HN 0.358 nan 8.310 nan 0.000 0.504 51 E N 0.241 120.450 120.200 0.015 0.000 2.562 51 E HA 0.347 4.698 4.350 0.003 0.000 0.214 51 E C 0.689 177.305 176.600 0.027 0.000 0.979 51 E CA 0.210 56.625 56.400 0.024 0.000 1.002 51 E CB 1.107 30.828 29.700 0.036 0.000 1.048 51 E HN 0.399 nan 8.360 nan 0.000 0.488 52 G N 1.694 110.509 108.800 0.025 0.000 2.663 52 G HA2 -0.202 3.760 3.960 0.003 0.000 0.686 52 G HA3 -0.202 3.760 3.960 0.003 0.000 0.686 52 G C 0.570 175.495 174.900 0.042 0.000 1.246 52 G CA -0.239 44.878 45.100 0.029 0.000 0.795 52 G HN -0.080 nan 8.290 nan 0.000 0.627 53 M N 0.374 120.006 119.600 0.052 0.000 2.358 53 M HA -0.036 4.445 4.480 0.003 0.000 0.264 53 M C 1.885 178.220 176.300 0.059 0.000 1.064 53 M CA 1.657 57.001 55.300 0.073 0.000 1.093 53 M CB -0.925 31.726 32.600 0.084 0.000 1.401 53 M HN 0.627 nan 8.290 nan 0.000 0.440 54 D N 0.362 120.793 120.400 0.051 0.000 2.311 54 D HA -0.123 4.519 4.640 0.003 0.000 0.212 54 D C 1.786 178.126 176.300 0.067 0.000 0.972 54 D CA 0.671 54.703 54.000 0.053 0.000 0.887 54 D CB -0.309 40.519 40.800 0.046 0.000 0.915 54 D HN 0.308 nan 8.370 nan 0.000 0.497 55 I N 0.573 121.180 120.570 0.061 0.000 2.454 55 I HA -0.206 3.966 4.170 0.003 0.000 0.254 55 I C 1.947 178.108 176.117 0.074 0.000 1.156 55 I CA 0.765 62.116 61.300 0.085 0.000 1.433 55 I CB 0.038 38.049 38.000 0.019 0.000 1.082 55 I HN -0.057 nan 8.210 nan 0.000 0.432 56 I N 0.121 120.704 120.570 0.021 0.000 2.179 56 I HA -0.286 3.886 4.170 0.003 0.000 0.242 56 I C 2.573 178.753 176.117 0.104 0.000 1.088 56 I CA 1.384 62.694 61.300 0.018 0.000 1.357 56 I CB -0.634 37.366 38.000 0.000 0.000 1.051 56 I HN 0.246 nan 8.210 nan 0.000 0.409 57 A N 0.090 122.964 122.820 0.090 0.000 1.930 57 A HA -0.252 4.069 4.320 0.003 0.000 0.217 57 A C 2.299 179.941 177.584 0.097 0.000 1.175 57 A CA 1.834 53.921 52.037 0.084 0.000 0.627 57 A CB -0.616 18.419 19.000 0.059 0.000 0.815 57 A HN 0.515 nan 8.150 nan 0.000 0.443 58 E N -1.316 118.959 120.200 0.125 0.000 2.077 58 E HA -0.184 4.168 4.350 0.003 0.000 0.193 58 E C 1.617 178.283 176.600 0.110 0.000 0.989 58 E CA 1.181 57.641 56.400 0.099 0.000 0.800 58 E CB -0.238 29.537 29.700 0.125 0.000 0.746 58 E HN 0.530 nan 8.360 nan 0.000 0.452 59 F N 0.984 120.945 119.950 0.018 0.000 2.146 59 F HA -0.038 4.490 4.527 0.002 0.000 0.298 59 F C 2.647 178.503 175.800 0.093 0.000 1.096 59 F CA 1.369 59.444 58.000 0.125 0.000 1.275 59 F CB -0.408 38.734 39.000 0.237 0.000 1.008 59 F HN -0.040 nan 8.300 nan 0.000 0.480 60 R N 0.530 121.188 120.500 0.264 0.000 2.091 60 R HA -0.209 4.133 4.340 0.003 0.000 0.238 60 R C 2.368 178.704 176.300 0.059 0.000 1.136 60 R CA 1.913 58.106 56.100 0.156 0.000 0.959 60 R CB -0.253 30.115 30.300 0.113 0.000 0.856 60 R HN 0.226 nan 8.270 nan 0.000 0.437 61 K N -0.164 120.237 120.400 0.002 0.000 2.001 61 K HA -0.197 4.125 4.320 0.003 0.000 0.208 61 K C 2.218 178.728 176.600 -0.150 0.000 1.048 61 K CA 1.460 57.714 56.287 -0.055 0.000 0.932 61 K CB -0.119 32.349 32.500 -0.053 0.000 0.715 61 K HN -0.052 nan 8.250 nan 0.000 0.437 62 R N -0.194 120.117 120.500 -0.315 0.000 2.083 62 R HA -0.096 4.245 4.340 0.003 0.000 0.237 62 R C 1.677 177.596 176.300 -0.636 0.000 1.137 62 R CA 2.232 57.954 56.100 -0.629 0.000 0.951 62 R CB -0.261 29.349 30.300 -1.149 0.000 0.851 62 R HN 0.323 nan 8.270 nan 0.000 0.434 63 F N -1.688 118.216 119.950 -0.078 0.000 2.704 63 F HA 0.347 4.875 4.527 0.003 0.000 0.304 63 F C 1.344 177.132 175.800 -0.019 0.000 1.094 63 F CA 0.040 58.002 58.000 -0.063 0.000 1.275 63 F CB 0.603 39.550 39.000 -0.088 0.000 1.073 63 F HN 0.199 nan 8.300 nan 0.000 0.586 64 G N 1.799 110.665 108.800 0.109 0.000 2.341 64 G HA2 -0.332 3.629 3.960 0.003 0.000 0.292 64 G HA3 -0.332 3.629 3.960 0.003 0.000 0.292 64 G C 0.174 175.138 174.900 0.106 0.000 1.021 64 G CA 0.239 45.388 45.100 0.082 0.000 0.905 64 G HN 0.554 nan 8.290 nan 0.000 0.508 65 C N -1.578 117.815 119.300 0.155 0.000 2.401 65 C HA 0.952 5.413 4.460 0.003 0.000 0.356 65 C C 0.704 175.762 174.990 0.113 0.000 1.192 65 C CA -2.112 56.986 59.018 0.133 0.000 2.028 65 C CB 1.687 29.527 27.740 0.166 0.000 2.344 65 C HN 0.491 nan 8.230 nan 0.000 0.525 66 R N 1.294 121.845 120.500 0.084 0.000 2.441 66 R HA 0.549 4.890 4.340 0.003 0.000 0.284 66 R C -0.450 175.888 176.300 0.063 0.000 1.070 66 R CA -0.468 55.672 56.100 0.067 0.000 1.047 66 R CB 0.698 31.030 30.300 0.054 0.000 1.016 66 R HN 0.696 nan 8.270 nan 0.000 0.477 67 I N 4.697 125.293 120.570 0.044 0.000 2.389 67 I HA 0.372 4.543 4.170 0.003 0.000 0.288 67 I C 0.334 176.417 176.117 -0.056 0.000 0.999 67 I CA -0.696 60.604 61.300 0.001 0.000 1.129 67 I CB 1.461 39.463 38.000 0.003 0.000 1.288 67 I HN 0.403 nan 8.210 nan 0.000 0.444 68 I N 5.177 125.672 120.570 -0.126 0.000 2.330 68 I HA 0.373 4.545 4.170 0.003 0.000 0.289 68 I C 0.611 176.539 176.117 -0.314 0.000 1.001 68 I CA -0.623 60.553 61.300 -0.208 0.000 1.193 68 I CB 1.759 39.569 38.000 -0.316 0.000 1.345 68 I HN 0.617 nan 8.210 nan 0.000 0.461 69 A N 5.425 127.984 122.820 -0.435 0.000 2.350 69 A HA 0.548 4.870 4.320 0.003 0.000 0.293 69 A C 0.798 177.931 177.584 -0.751 0.000 1.231 69 A CA -0.336 51.178 52.037 -0.872 0.000 0.883 69 A CB 0.268 18.452 19.000 -1.360 0.000 1.133 69 A HN 0.872 nan 8.150 nan 0.000 0.533 70 A N 3.056 125.554 122.820 -0.537 0.000 2.840 70 A HA 0.432 4.754 4.320 0.003 0.000 0.269 70 A C 0.733 178.259 177.584 -0.098 0.000 1.439 70 A CA -0.306 51.575 52.037 -0.260 0.000 1.083 70 A CB -0.977 17.926 19.000 -0.163 0.000 1.019 70 A HN 0.879 nan 8.150 nan 0.000 0.607 71 F N 0.352 120.086 119.950 -0.360 0.000 2.407 71 F HA -0.030 4.498 4.527 0.002 0.000 0.299 71 F C 0.964 176.719 175.800 -0.074 0.000 1.097 71 F CA 0.262 57.998 58.000 -0.439 0.000 1.422 71 F CB -0.084 38.650 39.000 -0.442 0.000 1.067 71 F HN 0.294 nan 8.300 nan 0.000 0.539 72 K N 1.051 121.520 120.400 0.115 0.000 3.451 72 K HA -0.174 4.147 4.320 0.003 0.000 0.273 72 K C -0.544 176.205 176.600 0.247 0.000 0.944 72 K CA -0.298 56.038 56.287 0.081 0.000 0.734 72 K CB -1.769 30.730 32.500 -0.001 0.000 1.437 72 K HN 0.013 nan 8.250 nan 0.000 0.454 73 V N 0.447 120.493 119.914 0.220 0.000 2.644 73 V HA 0.065 4.187 4.120 0.003 0.000 0.305 73 V C 1.200 177.431 176.094 0.227 0.000 1.053 73 V CA 1.291 63.722 62.300 0.219 0.000 1.186 73 V CB 1.083 33.005 31.823 0.165 0.000 0.895 73 V HN 0.590 nan 8.190 nan 0.000 0.490 74 A N 3.615 126.545 122.820 0.184 0.000 3.045 74 A HA 0.399 4.720 4.320 0.003 0.000 0.244 74 A C -0.072 177.562 177.584 0.083 0.000 0.917 74 A CA -0.408 51.717 52.037 0.146 0.000 1.075 74 A CB -0.016 19.048 19.000 0.107 0.000 1.202 74 A HN 0.758 nan 8.150 nan 0.000 0.486 75 D N 0.004 120.451 120.400 0.077 0.000 2.627 75 D HA 0.532 5.173 4.640 0.003 0.000 0.259 75 D C 0.522 176.848 176.300 0.044 0.000 1.164 75 D CA -0.335 53.693 54.000 0.047 0.000 1.087 75 D CB 1.408 42.229 40.800 0.036 0.000 1.217 75 D HN 0.437 nan 8.370 nan 0.000 0.630 76 I N -2.023 118.564 120.570 0.029 0.000 3.079 76 I HA 0.239 4.411 4.170 0.003 0.000 0.295 76 I C -1.835 174.300 176.117 0.031 0.000 1.094 76 I CA -1.416 59.899 61.300 0.026 0.000 1.295 76 I CB 0.298 38.308 38.000 0.016 0.000 1.443 76 I HN 0.106 nan 8.210 nan 0.000 0.607 77 P HA -0.169 nan 4.420 nan 0.000 0.215 77 P C 1.141 178.460 177.300 0.032 0.000 1.157 77 P CA 1.686 64.805 63.100 0.033 0.000 0.874 77 P CB 0.100 31.817 31.700 0.027 0.000 0.790 78 E N -1.394 118.821 120.200 0.025 0.000 2.110 78 E HA -0.122 4.229 4.350 0.003 0.000 0.193 78 E C 1.966 178.580 176.600 0.024 0.000 0.988 78 E CA 1.600 58.014 56.400 0.023 0.000 0.804 78 E CB -1.172 28.538 29.700 0.017 0.000 0.745 78 E HN 0.230 nan 8.360 nan 0.000 0.458 79 T N 0.552 115.119 114.554 0.022 0.000 2.896 79 T HA -0.039 4.313 4.350 0.003 0.000 0.263 79 T C 1.453 176.172 174.700 0.030 0.000 1.050 79 T CA 0.902 63.014 62.100 0.020 0.000 1.140 79 T CB -0.191 68.685 68.868 0.014 0.000 0.877 79 T HN 0.066 nan 8.240 nan 0.000 0.457 80 N N 1.297 120.021 118.700 0.040 0.000 2.120 80 N HA -0.092 4.650 4.740 0.003 0.000 0.188 80 N C 1.800 177.337 175.510 0.045 0.000 1.024 80 N CA 1.013 54.094 53.050 0.052 0.000 0.852 80 N CB -0.295 38.228 38.487 0.061 0.000 1.003 80 N HN 0.588 nan 8.380 nan 0.000 0.424 81 E N 1.098 121.325 120.200 0.045 0.000 2.058 81 E HA -0.194 4.157 4.350 0.003 0.000 0.194 81 E C 1.441 178.066 176.600 0.041 0.000 0.997 81 E CA 1.220 57.650 56.400 0.050 0.000 0.801 81 E CB 0.080 29.808 29.700 0.047 0.000 0.746 81 E HN 0.287 nan 8.360 nan 0.000 0.450 82 K N 0.155 120.575 120.400 0.033 0.000 2.063 82 K HA -0.142 4.180 4.320 0.003 0.000 0.208 82 K C 2.270 178.882 176.600 0.022 0.000 1.048 82 K CA 1.570 57.873 56.287 0.027 0.000 0.928 82 K CB -0.185 32.327 32.500 0.020 0.000 0.713 82 K HN 0.265 nan 8.250 nan 0.000 0.442 83 I N 0.769 121.353 120.570 0.024 0.000 2.179 83 I HA -0.342 3.829 4.170 0.003 0.000 0.242 83 I C 2.469 178.574 176.117 -0.020 0.000 1.088 83 I CA 0.951 62.272 61.300 0.034 0.000 1.357 83 I CB -0.384 37.658 38.000 0.071 0.000 1.051 83 I HN 0.244 nan 8.210 nan 0.000 0.409 84 C N 0.247 119.505 119.300 -0.069 0.000 2.413 84 C HA -0.170 4.291 4.460 0.003 0.000 0.276 84 C C 2.969 177.804 174.990 -0.258 0.000 1.248 84 C CA 0.932 59.781 59.018 -0.282 0.000 1.742 84 C CB -1.206 26.469 27.740 -0.109 0.000 2.017 84 C HN 0.450 nan 8.230 nan 0.000 0.481 85 R N 0.957 121.448 120.500 -0.015 0.000 2.081 85 R HA -0.110 4.232 4.340 0.003 0.000 0.235 85 R C 2.215 178.545 176.300 0.050 0.000 1.131 85 R CA 1.696 57.842 56.100 0.077 0.000 0.960 85 R CB -0.362 29.987 30.300 0.081 0.000 0.856 85 R HN 0.491 nan 8.270 nan 0.000 0.436 86 A N -0.439 122.392 122.820 0.019 0.000 1.930 86 A HA -0.095 4.227 4.320 0.003 0.000 0.217 86 A C 2.088 179.693 177.584 0.035 0.000 1.175 86 A CA 1.827 53.887 52.037 0.038 0.000 0.627 86 A CB -0.608 18.418 19.000 0.043 0.000 0.815 86 A HN 0.422 nan 8.150 nan 0.000 0.443 87 T N -0.435 114.094 114.554 -0.043 0.000 2.812 87 T HA -0.050 4.301 4.350 0.003 0.000 0.264 87 T C 1.450 176.105 174.700 -0.076 0.000 1.042 87 T CA 1.429 63.476 62.100 -0.088 0.000 1.140 87 T CB -0.376 68.343 68.868 -0.248 0.000 0.870 87 T HN 0.400 nan 8.240 nan 0.000 0.445 88 F N 1.626 121.598 119.950 0.036 0.000 2.259 88 F HA 0.173 4.701 4.527 0.001 0.000 0.298 88 F C 2.254 178.068 175.800 0.023 0.000 1.088 88 F CA 0.200 58.210 58.000 0.017 0.000 1.358 88 F CB -0.573 38.437 39.000 0.017 0.000 1.040 88 F HN 0.087 nan 8.300 nan 0.000 0.505 89 K N 0.744 121.260 120.400 0.193 0.000 2.147 89 K HA -0.093 4.229 4.320 0.003 0.000 0.205 89 K C 2.007 178.666 176.600 0.098 0.000 1.049 89 K CA 1.163 57.524 56.287 0.123 0.000 0.936 89 K CB -0.215 32.339 32.500 0.091 0.000 0.722 89 K HN 0.159 nan 8.250 nan 0.000 0.446 90 A N -0.071 122.805 122.820 0.094 0.000 2.206 90 A HA 0.159 4.481 4.320 0.003 0.000 0.211 90 A C 1.442 179.073 177.584 0.077 0.000 1.158 90 A CA 1.001 53.084 52.037 0.077 0.000 0.761 90 A CB -0.394 18.651 19.000 0.076 0.000 0.801 90 A HN 0.611 nan 8.150 nan 0.000 0.473 91 G N -2.458 106.402 108.800 0.100 0.000 2.184 91 G HA2 0.156 4.117 3.960 0.003 0.000 0.206 91 G HA3 0.156 4.117 3.960 0.003 0.000 0.206 91 G C 0.428 175.388 174.900 0.099 0.000 0.995 91 G CA 0.100 45.255 45.100 0.091 0.000 0.651 91 G HN 1.517 nan 8.290 nan 0.000 0.511 92 A N 0.410 123.300 122.820 0.117 0.000 2.498 92 A HA 0.516 4.837 4.320 0.003 0.000 0.239 92 A C 1.162 178.860 177.584 0.190 0.000 1.068 92 A CA 0.920 53.018 52.037 0.102 0.000 0.766 92 A CB 0.276 19.276 19.000 -0.000 0.000 1.003 92 A HN 0.234 nan 8.150 nan 0.000 0.497 93 D N 0.482 120.949 120.400 0.111 0.000 2.249 93 D HA 0.277 4.919 4.640 0.003 0.000 0.205 93 D C 0.688 177.071 176.300 0.139 0.000 0.962 93 D CA 1.673 55.724 54.000 0.085 0.000 0.860 93 D CB 0.303 41.137 40.800 0.057 0.000 0.955 93 D HN 0.705 nan 8.370 nan 0.000 0.505 94 A N 0.174 123.125 122.820 0.219 0.000 2.609 94 A HA 0.671 4.993 4.320 0.003 0.000 0.291 94 A C -1.613 176.102 177.584 0.219 0.000 1.096 94 A CA -0.600 51.632 52.037 0.324 0.000 0.684 94 A CB 1.873 21.094 19.000 0.369 0.000 1.282 94 A HN 0.072 nan 8.150 nan 0.000 0.412 95 I N 0.639 121.350 120.570 0.235 0.000 2.686 95 I HA 0.575 4.747 4.170 0.003 0.000 0.295 95 I C -1.395 174.754 176.117 0.054 0.000 1.114 95 I CA -1.146 60.133 61.300 -0.034 0.000 1.038 95 I CB 1.577 39.462 38.000 -0.191 0.000 1.238 95 I HN 0.623 nan 8.210 nan 0.000 0.420 96 I N 7.165 127.704 120.570 -0.051 0.000 2.365 96 I HA 0.368 4.540 4.170 0.003 0.000 0.291 96 I C -0.673 175.461 176.117 0.030 0.000 1.004 96 I CA -0.660 60.651 61.300 0.018 0.000 1.311 96 I CB 1.498 39.458 38.000 -0.068 0.000 1.401 96 I HN 0.189 nan 8.210 nan 0.000 0.491 97 V N 5.278 125.227 119.914 0.058 0.000 2.604 97 V HA 0.311 4.433 4.120 0.003 0.000 0.305 97 V C 0.014 176.159 176.094 0.086 0.000 1.043 97 V CA -0.830 61.521 62.300 0.085 0.000 0.888 97 V CB 1.748 33.627 31.823 0.094 0.000 0.995 97 V HN 0.573 nan 8.190 nan 0.000 0.429 98 H N 2.385 121.524 119.070 0.116 0.000 2.652 98 H HA 0.216 4.774 4.556 0.002 0.000 0.349 98 H C 1.061 176.474 175.328 0.141 0.000 1.099 98 H CA 0.954 57.083 56.048 0.136 0.000 1.417 98 H CB 1.966 31.815 29.762 0.145 0.000 1.457 98 H HN 0.845 nan 8.280 nan 0.000 0.568 99 G N 3.010 112.011 108.800 0.334 0.000 2.662 99 G HA2 -0.172 3.790 3.960 0.003 0.000 0.212 99 G HA3 -0.172 3.790 3.960 0.003 0.000 0.212 99 G C 1.473 176.519 174.900 0.244 0.000 1.141 99 G CA -0.248 44.995 45.100 0.239 0.000 0.797 99 G HN 0.587 nan 8.290 nan 0.000 0.531 100 F N 2.262 122.306 119.950 0.156 0.000 2.154 100 F HA -0.036 4.492 4.527 0.002 0.000 0.301 100 F C -0.198 175.623 175.800 0.036 0.000 1.087 100 F CA 1.209 59.255 58.000 0.076 0.000 1.274 100 F CB -0.311 38.707 39.000 0.031 0.000 1.009 100 F HN 0.128 nan 8.300 nan 0.000 0.485 101 P HA 0.134 nan 4.420 nan 0.000 0.239 101 P C -0.127 177.178 177.300 0.009 0.000 1.184 101 P CA 1.282 64.428 63.100 0.078 0.000 0.760 101 P CB -0.143 31.618 31.700 0.101 0.000 0.884 102 G N -1.443 107.354 108.800 -0.004 0.000 2.555 102 G HA2 0.060 4.022 3.960 0.003 0.000 0.686 102 G HA3 0.060 4.022 3.960 0.003 0.000 0.686 102 G C 0.721 175.631 174.900 0.016 0.000 1.275 102 G CA -0.482 44.607 45.100 -0.017 0.000 0.871 102 G HN 0.057 nan 8.290 nan 0.000 0.603 103 A N -0.253 122.572 122.820 0.009 0.000 1.930 103 A HA 0.086 4.408 4.320 0.003 0.000 0.217 103 A C 2.135 179.734 177.584 0.024 0.000 1.175 103 A CA 2.574 54.623 52.037 0.021 0.000 0.627 103 A CB -0.543 18.465 19.000 0.014 0.000 0.815 103 A HN 1.338 nan 8.150 nan 0.000 0.443 104 D N -0.268 120.143 120.400 0.019 0.000 2.144 104 D HA -0.083 4.558 4.640 0.003 0.000 0.200 104 D C 1.814 178.133 176.300 0.032 0.000 0.978 104 D CA 1.558 55.571 54.000 0.022 0.000 0.833 104 D CB -0.909 39.900 40.800 0.016 0.000 0.961 104 D HN 0.286 nan 8.370 nan 0.000 0.470 105 S N -0.251 115.471 115.700 0.037 0.000 2.383 105 S HA -0.063 4.409 4.470 0.003 0.000 0.227 105 S C 2.199 176.835 174.600 0.060 0.000 1.026 105 S CA 0.784 59.015 58.200 0.051 0.000 0.981 105 S CB -0.192 63.045 63.200 0.061 0.000 0.818 105 S HN 0.190 nan 8.310 nan 0.000 0.472 106 V N 1.896 121.845 119.914 0.059 0.000 2.379 106 V HA -0.088 4.034 4.120 0.003 0.000 0.245 106 V C 2.471 178.594 176.094 0.049 0.000 1.044 106 V CA 1.659 63.994 62.300 0.059 0.000 1.036 106 V CB -0.588 31.268 31.823 0.054 0.000 0.664 106 V HN 0.281 nan 8.190 nan 0.000 0.453 107 R N 1.497 122.021 120.500 0.040 0.000 2.120 107 R HA -0.094 4.247 4.340 0.003 0.000 0.234 107 R C 2.077 178.403 176.300 0.044 0.000 1.123 107 R CA 1.884 58.006 56.100 0.036 0.000 0.975 107 R CB -0.992 29.326 30.300 0.028 0.000 0.866 107 R HN 0.436 nan 8.270 nan 0.000 0.446 108 A N -0.360 122.488 122.820 0.047 0.000 1.933 108 A HA -0.167 4.154 4.320 0.003 0.000 0.218 108 A C 2.508 180.135 177.584 0.071 0.000 1.175 108 A CA 1.642 53.711 52.037 0.053 0.000 0.628 108 A CB -1.030 18.000 19.000 0.049 0.000 0.814 108 A HN 0.548 nan 8.150 nan 0.000 0.444 109 C N -0.850 118.497 119.300 0.079 0.000 2.446 109 C HA 0.001 4.462 4.460 0.003 0.000 0.277 109 C C 2.607 177.674 174.990 0.129 0.000 1.275 109 C CA 0.860 59.944 59.018 0.109 0.000 1.727 109 C CB -1.523 26.277 27.740 0.101 0.000 2.010 109 C HN 0.625 nan 8.230 nan 0.000 0.486 110 L N 1.358 122.630 121.223 0.083 0.000 2.083 110 L HA -0.162 4.179 4.340 0.003 0.000 0.209 110 L C 2.358 179.262 176.870 0.056 0.000 1.083 110 L CA 1.337 56.212 54.840 0.059 0.000 0.752 110 L CB -0.757 41.318 42.059 0.027 0.000 0.899 110 L HN 0.412 nan 8.230 nan 0.000 0.433 111 N N -0.249 118.485 118.700 0.057 0.000 2.120 111 N HA -0.141 4.600 4.740 0.003 0.000 0.188 111 N C 1.875 177.425 175.510 0.066 0.000 1.024 111 N CA 1.260 54.340 53.050 0.049 0.000 0.852 111 N CB -0.454 38.060 38.487 0.045 0.000 1.003 111 N HN 0.120 nan 8.380 nan 0.000 0.424 112 V N 1.438 121.420 119.914 0.113 0.000 2.358 112 V HA -0.128 3.994 4.120 0.003 0.000 0.246 112 V C 2.396 178.586 176.094 0.159 0.000 1.047 112 V CA 1.626 64.024 62.300 0.163 0.000 1.035 112 V CB -0.964 30.999 31.823 0.233 0.000 0.658 112 V HN 0.277 nan 8.190 nan 0.000 0.452 113 A N -0.282 122.637 122.820 0.166 0.000 1.933 113 A HA -0.286 4.035 4.320 0.003 0.000 0.218 113 A C 2.283 179.789 177.584 -0.130 0.000 1.175 113 A CA 2.081 54.069 52.037 -0.082 0.000 0.628 113 A CB -0.479 18.522 19.000 0.000 0.000 0.814 113 A HN 0.643 nan 8.150 nan 0.000 0.444 114 E N -0.348 119.826 120.200 -0.043 0.000 2.072 114 E HA -0.239 4.112 4.350 0.003 0.000 0.191 114 E C 2.032 178.604 176.600 -0.046 0.000 0.985 114 E CA 1.274 57.646 56.400 -0.046 0.000 0.801 114 E CB -0.185 29.505 29.700 -0.018 0.000 0.750 114 E HN 0.754 nan 8.360 nan 0.000 0.452 115 E N -0.243 119.945 120.200 -0.020 0.000 2.110 115 E HA -0.171 4.180 4.350 0.003 0.000 0.193 115 E C 1.639 178.220 176.600 -0.032 0.000 0.988 115 E CA 1.185 57.579 56.400 -0.010 0.000 0.804 115 E CB 0.056 29.770 29.700 0.023 0.000 0.745 115 E HN 0.348 nan 8.360 nan 0.000 0.458 116 M N -0.886 118.670 119.600 -0.073 0.000 2.371 116 M HA 0.220 4.701 4.480 0.003 0.000 0.246 116 M C 0.879 177.062 176.300 -0.195 0.000 1.103 116 M CA 0.520 55.750 55.300 -0.115 0.000 1.010 116 M CB 1.299 33.841 32.600 -0.097 0.000 1.457 116 M HN 0.232 nan 8.290 nan 0.000 0.486 117 G N 2.195 110.884 108.800 -0.185 0.000 2.246 117 G HA2 -0.209 3.753 3.960 0.003 0.000 0.273 117 G HA3 -0.209 3.753 3.960 0.003 0.000 0.273 117 G C -0.068 174.681 174.900 -0.253 0.000 1.055 117 G CA 0.043 45.039 45.100 -0.173 0.000 0.851 117 G HN 0.351 nan 8.290 nan 0.000 0.500 118 R N -0.491 119.764 120.500 -0.408 0.000 3.084 118 R HA 0.750 5.092 4.340 0.003 0.000 0.234 118 R C 0.141 176.259 176.300 -0.304 0.000 1.433 118 R CA -0.709 55.089 56.100 -0.503 0.000 1.053 118 R CB 0.673 30.200 30.300 -1.289 0.000 1.449 118 R HN 0.469 nan 8.270 nan 0.000 0.505 119 E N 0.128 120.234 120.200 -0.157 0.000 2.277 119 E HA 0.507 4.859 4.350 0.003 0.000 0.266 119 E C -0.939 175.753 176.600 0.154 0.000 0.901 119 E CA -1.018 55.374 56.400 -0.012 0.000 0.782 119 E CB 2.754 32.456 29.700 0.003 0.000 1.228 119 E HN 0.020 nan 8.360 nan 0.000 0.424 120 V N 2.316 122.273 119.914 0.072 0.000 2.495 120 V HA 0.375 4.497 4.120 0.003 0.000 0.298 120 V C -1.116 174.970 176.094 -0.014 0.000 1.031 120 V CA -0.630 61.743 62.300 0.122 0.000 0.871 120 V CB 0.914 32.775 31.823 0.063 0.000 0.988 120 V HN 0.505 nan 8.190 nan 0.000 0.432 121 F N 4.557 124.491 119.950 -0.027 0.000 2.427 121 F HA 0.560 5.088 4.527 0.002 0.000 0.346 121 F C -0.129 175.610 175.800 -0.102 0.000 1.120 121 F CA -0.656 57.303 58.000 -0.069 0.000 1.033 121 F CB 1.735 40.724 39.000 -0.019 0.000 1.126 121 F HN 0.287 nan 8.300 nan 0.000 0.462 122 L N 5.825 126.989 121.223 -0.098 0.000 2.260 122 L HA 0.460 4.801 4.340 0.003 0.000 0.289 122 L C -0.910 176.003 176.870 0.071 0.000 1.057 122 L CA -0.599 54.210 54.840 -0.052 0.000 0.811 122 L CB 0.614 42.564 42.059 -0.182 0.000 1.184 122 L HN 0.518 nan 8.230 nan 0.000 0.429 123 L N 5.379 126.640 121.223 0.064 0.000 2.313 123 L HA 0.399 4.741 4.340 0.003 0.000 0.282 123 L C 1.003 177.956 176.870 0.139 0.000 1.092 123 L CA 0.895 55.765 54.840 0.050 0.000 0.831 123 L CB 0.937 42.904 42.059 -0.154 0.000 1.159 123 L HN 0.929 nan 8.230 nan 0.000 0.442 124 T N 0.935 115.594 114.554 0.175 0.000 3.535 124 T HA 0.201 4.552 4.350 0.003 0.000 0.223 124 T C 0.468 175.283 174.700 0.191 0.000 0.933 124 T CA -0.050 62.172 62.100 0.203 0.000 1.445 124 T CB -0.340 68.642 68.868 0.190 0.000 1.286 124 T HN 0.571 nan 8.240 nan 0.000 0.436 125 E N 0.491 120.773 120.200 0.137 0.000 2.191 125 E HA 0.482 4.834 4.350 0.003 0.000 0.278 125 E C -0.777 175.885 176.600 0.102 0.000 0.972 125 E CA -0.549 55.918 56.400 0.112 0.000 0.804 125 E CB 1.156 30.893 29.700 0.063 0.000 1.110 125 E HN 0.398 nan 8.360 nan 0.000 0.394 126 M N 1.834 121.504 119.600 0.117 0.000 2.283 126 M HA 0.097 4.579 4.480 0.003 0.000 0.314 126 M C 1.309 177.665 176.300 0.093 0.000 1.153 126 M CA -0.170 55.223 55.300 0.156 0.000 1.084 126 M CB 1.423 34.218 32.600 0.325 0.000 1.468 126 M HN 0.656 nan 8.290 nan 0.000 0.474 127 S N -0.867 114.920 115.700 0.145 0.000 2.501 127 S HA -0.009 4.462 4.470 0.003 0.000 0.220 127 S C 0.630 175.277 174.600 0.077 0.000 0.997 127 S CA -0.060 58.191 58.200 0.085 0.000 0.919 127 S CB -0.469 62.778 63.200 0.079 0.000 0.778 127 S HN 0.769 nan 8.310 nan 0.000 0.523 128 H N 0.925 120.002 119.070 0.012 0.000 2.546 128 H HA 0.418 4.976 4.556 0.003 0.000 0.365 128 H C -2.320 173.005 175.328 -0.005 0.000 1.220 128 H CA -1.885 54.167 56.048 0.005 0.000 1.386 128 H CB -0.510 29.260 29.762 0.012 0.000 1.510 128 H HN -0.079 nan 8.280 nan 0.000 0.591 129 P HA -0.099 nan 4.420 nan 0.000 0.216 129 P C 1.711 178.863 177.300 -0.247 0.000 1.153 129 P CA 2.333 65.349 63.100 -0.140 0.000 0.858 129 P CB -0.379 31.296 31.700 -0.042 0.000 0.789 130 G N -0.155 108.490 108.800 -0.257 0.000 2.498 130 G HA2 -0.201 3.760 3.960 0.003 0.000 0.219 130 G HA3 -0.201 3.760 3.960 0.003 0.000 0.219 130 G C 1.554 176.240 174.900 -0.356 0.000 1.119 130 G CA 0.682 45.662 45.100 -0.200 0.000 0.766 130 G HN 0.335 nan 8.290 nan 0.000 0.552 131 A N 0.763 123.154 122.820 -0.714 0.000 2.070 131 A HA -0.003 4.319 4.320 0.003 0.000 0.220 131 A C 2.062 179.509 177.584 -0.229 0.000 1.159 131 A CA 1.611 53.408 52.037 -0.400 0.000 0.656 131 A CB -0.256 18.526 19.000 -0.364 0.000 0.800 131 A HN 0.483 nan 8.150 nan 0.000 0.453 132 E N -0.707 119.351 120.200 -0.237 0.000 2.274 132 E HA -0.104 4.247 4.350 0.003 0.000 0.194 132 E C 1.882 178.341 176.600 -0.236 0.000 0.996 132 E CA 0.868 57.159 56.400 -0.182 0.000 0.840 132 E CB -0.214 29.393 29.700 -0.155 0.000 0.772 132 E HN 0.702 nan 8.360 nan 0.000 0.491 133 M N -0.764 118.621 119.600 -0.359 0.000 2.077 133 M HA -0.101 4.380 4.480 0.003 0.000 0.261 133 M C 1.194 176.982 176.300 -0.854 0.000 1.070 133 M CA 1.819 56.701 55.300 -0.698 0.000 1.125 133 M CB 0.013 32.033 32.600 -0.967 0.000 1.339 133 M HN 0.129 nan 8.290 nan 0.000 0.409 134 F N -2.093 117.821 119.950 -0.059 0.000 2.658 134 F HA 0.251 4.779 4.527 0.003 0.000 0.293 134 F C 1.824 177.630 175.800 0.011 0.000 0.986 134 F CA -0.321 57.668 58.000 -0.019 0.000 1.182 134 F CB 0.029 38.977 39.000 -0.087 0.000 0.965 134 F HN -0.121 nan 8.300 nan 0.000 0.659 135 I N 0.576 121.166 120.570 0.033 0.000 2.252 135 I HA -0.255 3.916 4.170 0.003 0.000 0.245 135 I C 2.569 178.780 176.117 0.156 0.000 1.102 135 I CA 1.434 62.773 61.300 0.064 0.000 1.385 135 I CB -0.357 37.632 38.000 -0.019 0.000 1.064 135 I HN 0.224 nan 8.210 nan 0.000 0.414 136 Q N 1.048 120.882 119.800 0.057 0.000 2.077 136 Q HA -0.212 4.129 4.340 0.003 0.000 0.206 136 Q C 2.194 178.238 176.000 0.072 0.000 0.989 136 Q CA 2.057 57.885 55.803 0.042 0.000 0.853 136 Q CB -0.365 28.362 28.738 -0.019 0.000 0.907 136 Q HN 0.570 nan 8.270 nan 0.000 0.418 137 G N -0.573 108.280 108.800 0.089 0.000 2.498 137 G HA2 -0.131 3.830 3.960 0.003 0.000 0.219 137 G HA3 -0.131 3.830 3.960 0.003 0.000 0.219 137 G C 1.102 176.076 174.900 0.123 0.000 1.119 137 G CA 0.767 45.923 45.100 0.094 0.000 0.766 137 G HN 0.469 nan 8.290 nan 0.000 0.552 138 A N -0.158 122.779 122.820 0.196 0.000 2.343 138 A HA 0.716 5.038 4.320 0.003 0.000 0.223 138 A C 2.403 180.077 177.584 0.149 0.000 1.214 138 A CA 1.165 53.303 52.037 0.169 0.000 0.900 138 A CB -0.033 19.104 19.000 0.228 0.000 0.942 138 A HN 0.471 nan 8.150 nan 0.000 0.507 139 A N 0.884 123.798 122.820 0.156 0.000 1.908 139 A HA -0.203 4.119 4.320 0.003 0.000 0.218 139 A C 1.667 179.301 177.584 0.083 0.000 1.181 139 A CA 2.087 54.203 52.037 0.133 0.000 0.627 139 A CB -0.509 18.554 19.000 0.106 0.000 0.818 139 A HN 0.396 nan 8.150 nan 0.000 0.445 140 D N -0.316 120.115 120.400 0.050 0.000 2.097 140 D HA -0.126 4.515 4.640 0.003 0.000 0.195 140 D C 1.961 178.278 176.300 0.028 0.000 0.989 140 D CA 1.580 55.593 54.000 0.022 0.000 0.827 140 D CB -0.376 40.428 40.800 0.007 0.000 0.966 140 D HN 0.668 nan 8.370 nan 0.000 0.456 141 E N -0.110 120.110 120.200 0.034 0.000 2.106 141 E HA -0.088 4.263 4.350 0.003 0.000 0.192 141 E C 2.253 178.878 176.600 0.042 0.000 0.984 141 E CA 0.385 56.801 56.400 0.026 0.000 0.806 141 E CB -0.000 29.707 29.700 0.012 0.000 0.750 141 E HN 0.310 nan 8.360 nan 0.000 0.458 142 I N 0.968 121.579 120.570 0.069 0.000 2.315 142 I HA -0.255 3.917 4.170 0.003 0.000 0.248 142 I C 2.464 178.659 176.117 0.130 0.000 1.117 142 I CA 0.850 62.210 61.300 0.101 0.000 1.404 142 I CB -0.204 37.890 38.000 0.157 0.000 1.071 142 I HN 0.097 nan 8.210 nan 0.000 0.419 143 A N 0.742 123.630 122.820 0.114 0.000 1.898 143 A HA -0.181 4.140 4.320 0.003 0.000 0.216 143 A C 2.396 180.031 177.584 0.085 0.000 1.181 143 A CA 1.322 53.425 52.037 0.111 0.000 0.620 143 A CB -0.502 18.495 19.000 -0.004 0.000 0.819 143 A HN 0.288 nan 8.150 nan 0.000 0.442 144 R N -1.239 119.288 120.500 0.046 0.000 2.096 144 R HA -0.112 4.230 4.340 0.003 0.000 0.235 144 R C 2.338 178.674 176.300 0.061 0.000 1.127 144 R CA 1.558 57.679 56.100 0.035 0.000 0.968 144 R CB -0.445 29.866 30.300 0.018 0.000 0.861 144 R HN 0.711 nan 8.270 nan 0.000 0.440 145 M N 0.254 119.895 119.600 0.068 0.000 2.080 145 M HA -0.129 4.353 4.480 0.003 0.000 0.260 145 M C 2.070 178.427 176.300 0.095 0.000 1.068 145 M CA 2.214 57.553 55.300 0.065 0.000 1.109 145 M CB -0.434 32.199 32.600 0.055 0.000 1.342 145 M HN 0.228 nan 8.290 nan 0.000 0.405 146 G N -0.193 108.701 108.800 0.157 0.000 2.446 146 G HA2 -0.206 3.755 3.960 0.003 0.000 0.217 146 G HA3 -0.206 3.755 3.960 0.003 0.000 0.217 146 G C 1.331 176.360 174.900 0.215 0.000 1.168 146 G CA 1.196 46.422 45.100 0.209 0.000 0.771 146 G HN 0.416 nan 8.290 nan 0.000 0.551 147 V N 1.463 121.506 119.914 0.216 0.000 2.332 147 V HA -0.176 3.946 4.120 0.003 0.000 0.248 147 V C 2.549 178.697 176.094 0.089 0.000 1.055 147 V CA 2.205 64.595 62.300 0.150 0.000 1.038 147 V CB -0.432 31.433 31.823 0.070 0.000 0.651 147 V HN 0.300 nan 8.190 nan 0.000 0.450 148 D N -0.013 120.428 120.400 0.069 0.000 2.178 148 D HA -0.101 4.541 4.640 0.003 0.000 0.201 148 D C 1.923 178.248 176.300 0.041 0.000 0.980 148 D CA 1.137 55.164 54.000 0.045 0.000 0.842 148 D CB -0.095 40.726 40.800 0.035 0.000 0.948 148 D HN 0.376 nan 8.370 nan 0.000 0.472 149 L N -0.747 120.505 121.223 0.048 0.000 2.558 149 L HA 0.159 4.501 4.340 0.003 0.000 0.225 149 L C 1.469 178.356 176.870 0.027 0.000 1.128 149 L CA 0.427 55.288 54.840 0.034 0.000 0.868 149 L CB 0.048 42.126 42.059 0.031 0.000 1.006 149 L HN 0.105 nan 8.230 nan 0.000 0.454 150 G N 0.101 108.926 108.800 0.041 0.000 2.132 150 G HA2 -0.237 3.724 3.960 0.003 0.000 0.234 150 G HA3 -0.237 3.724 3.960 0.003 0.000 0.234 150 G C 0.233 175.142 174.900 0.015 0.000 0.989 150 G CA -0.033 45.086 45.100 0.032 0.000 0.676 150 G HN 0.072 nan 8.290 nan 0.000 0.522 151 V N 0.834 120.752 119.914 0.007 0.000 2.655 151 V HA 0.291 4.413 4.120 0.003 0.000 0.300 151 V C 1.242 177.300 176.094 -0.059 0.000 1.044 151 V CA 0.650 62.877 62.300 -0.120 0.000 1.095 151 V CB 1.432 33.086 31.823 -0.283 0.000 0.952 151 V HN 0.258 nan 8.190 nan 0.000 0.485 152 K N 2.371 122.690 120.400 -0.134 0.000 2.402 152 K HA 0.294 4.616 4.320 0.003 0.000 0.204 152 K C -0.062 176.520 176.600 -0.031 0.000 1.056 152 K CA 0.029 56.325 56.287 0.016 0.000 1.069 152 K CB 0.364 32.855 32.500 -0.014 0.000 0.888 152 K HN 0.557 nan 8.250 nan 0.000 0.546 153 N N 0.647 119.106 118.700 -0.402 0.000 2.296 153 N HA 0.314 5.055 4.740 0.003 0.000 0.294 153 N C -1.139 174.005 175.510 -0.610 0.000 1.033 153 N CA -0.349 52.382 53.050 -0.532 0.000 0.839 153 N CB 1.494 39.200 38.487 -1.301 0.000 1.395 153 N HN -0.133 nan 8.380 nan 0.000 0.479 154 Y N -0.473 119.801 120.300 -0.043 0.000 2.609 154 Y HA 0.553 5.105 4.550 0.003 0.000 0.342 154 Y C -0.162 175.836 175.900 0.164 0.000 1.058 154 Y CA -0.903 57.242 58.100 0.076 0.000 1.055 154 Y CB 1.748 40.229 38.460 0.035 0.000 1.292 154 Y HN 0.075 nan 8.280 nan 0.000 0.476 155 V N 1.243 121.331 119.914 0.289 0.000 2.531 155 V HA 0.916 5.037 4.120 0.003 0.000 0.301 155 V C -0.125 176.050 176.094 0.135 0.000 1.034 155 V CA -0.612 61.793 62.300 0.176 0.000 0.865 155 V CB 1.461 33.352 31.823 0.113 0.000 0.995 155 V HN 0.933 nan 8.190 nan 0.000 0.424 156 G N 3.942 112.795 108.800 0.089 0.000 2.642 156 G HA2 0.780 4.742 3.960 0.003 0.000 0.293 156 G HA3 0.780 4.742 3.960 0.003 0.000 0.293 156 G C -3.263 171.663 174.900 0.044 0.000 1.341 156 G CA -1.623 43.515 45.100 0.063 0.000 0.916 156 G HN 0.489 nan 8.290 nan 0.000 0.474 157 P HA 0.143 nan 4.420 nan 0.000 0.282 157 P C 0.766 178.081 177.300 0.026 0.000 1.274 157 P CA 0.019 63.136 63.100 0.028 0.000 0.770 157 P CB 1.935 33.647 31.700 0.020 0.000 0.867 158 S N 3.196 118.914 115.700 0.030 0.000 2.423 158 S HA -0.113 4.359 4.470 0.003 0.000 0.231 158 S C 1.655 176.272 174.600 0.029 0.000 1.014 158 S CA 1.971 60.192 58.200 0.036 0.000 0.965 158 S CB -1.075 62.140 63.200 0.026 0.000 0.785 158 S HN 0.604 nan 8.310 nan 0.000 0.495 159 T N -0.540 114.025 114.554 0.019 0.000 3.051 159 T HA 0.105 4.457 4.350 0.003 0.000 0.269 159 T C 0.849 175.549 174.700 0.001 0.000 1.127 159 T CA 0.396 62.502 62.100 0.010 0.000 1.107 159 T CB -0.301 68.571 68.868 0.007 0.000 0.898 159 T HN 0.372 nan 8.240 nan 0.000 0.517 160 R N 1.039 121.537 120.500 -0.003 0.000 2.639 160 R HA 0.272 4.613 4.340 0.003 0.000 0.273 160 R C -2.570 173.711 176.300 -0.031 0.000 1.732 160 R CA -1.695 54.393 56.100 -0.020 0.000 1.586 160 R CB 1.389 31.668 30.300 -0.035 0.000 1.263 160 R HN 0.162 nan 8.270 nan 0.000 0.615 161 P HA -0.243 nan 4.420 nan 0.000 0.219 161 P C 1.286 178.467 177.300 -0.199 0.000 1.146 161 P CA 1.096 64.198 63.100 0.003 0.000 0.808 161 P CB 0.334 32.131 31.700 0.161 0.000 0.779 162 E N -0.007 120.109 120.200 -0.140 0.000 2.152 162 E HA -0.170 4.182 4.350 0.003 0.000 0.192 162 E C 1.668 178.135 176.600 -0.222 0.000 0.983 162 E CA 1.142 57.427 56.400 -0.193 0.000 0.818 162 E CB -0.602 29.039 29.700 -0.098 0.000 0.758 162 E HN 0.174 nan 8.360 nan 0.000 0.467 163 R N 0.218 120.622 120.500 -0.160 0.000 2.119 163 R HA 0.075 4.416 4.340 0.003 0.000 0.222 163 R C 2.438 178.635 176.300 -0.171 0.000 1.088 163 R CA 0.443 56.464 56.100 -0.132 0.000 0.984 163 R CB -0.892 29.363 30.300 -0.074 0.000 0.884 163 R HN 0.218 nan 8.270 nan 0.000 0.447 164 L N 1.017 122.119 121.223 -0.201 0.000 2.083 164 L HA -0.082 4.260 4.340 0.003 0.000 0.209 164 L C 2.405 179.041 176.870 -0.389 0.000 1.083 164 L CA 1.630 56.355 54.840 -0.192 0.000 0.752 164 L CB -0.681 41.333 42.059 -0.076 0.000 0.899 164 L HN 0.089 nan 8.230 nan 0.000 0.433 165 S N -0.852 114.372 115.700 -0.793 0.000 2.355 165 S HA -0.239 4.232 4.470 0.003 0.000 0.222 165 S C 2.280 176.653 174.600 -0.377 0.000 1.031 165 S CA 1.318 58.938 58.200 -0.966 0.000 0.993 165 S CB -0.283 62.217 63.200 -1.166 0.000 0.859 165 S HN 0.470 nan 8.310 nan 0.000 0.453 166 R N 0.885 121.219 120.500 -0.277 0.000 2.096 166 R HA 0.020 4.361 4.340 0.003 0.000 0.235 166 R C 2.177 178.398 176.300 -0.132 0.000 1.127 166 R CA 1.667 57.672 56.100 -0.159 0.000 0.968 166 R CB -1.131 29.096 30.300 -0.122 0.000 0.861 166 R HN 0.495 nan 8.270 nan 0.000 0.440 167 L N 0.488 121.628 121.223 -0.138 0.000 2.046 167 L HA -0.037 4.304 4.340 0.003 0.000 0.208 167 L C 2.282 179.064 176.870 -0.147 0.000 1.077 167 L CA 2.028 56.794 54.840 -0.123 0.000 0.747 167 L CB -0.704 41.301 42.059 -0.089 0.000 0.896 167 L HN 0.160 nan 8.230 nan 0.000 0.432 168 R N 0.373 120.805 120.500 -0.114 0.000 2.105 168 R HA -0.222 4.119 4.340 0.003 0.000 0.239 168 R C 2.273 178.534 176.300 -0.066 0.000 1.135 168 R CA 2.056 58.118 56.100 -0.064 0.000 0.967 168 R CB -0.743 29.582 30.300 0.042 0.000 0.861 168 R HN 0.689 nan 8.270 nan 0.000 0.442 169 E N -0.226 119.932 120.200 -0.071 0.000 2.077 169 E HA -0.184 4.168 4.350 0.003 0.000 0.193 169 E C 1.882 178.442 176.600 -0.067 0.000 0.989 169 E CA 1.690 58.059 56.400 -0.053 0.000 0.800 169 E CB -0.141 29.526 29.700 -0.056 0.000 0.746 169 E HN 0.491 nan 8.360 nan 0.000 0.452 170 I N 1.455 121.968 120.570 -0.095 0.000 2.233 170 I HA -0.220 3.952 4.170 0.003 0.000 0.243 170 I C 2.571 178.605 176.117 -0.138 0.000 1.093 170 I CA 1.004 62.243 61.300 -0.102 0.000 1.380 170 I CB -0.276 37.661 38.000 -0.105 0.000 1.067 170 I HN 0.304 nan 8.210 nan 0.000 0.413 171 I N -1.120 119.313 120.570 -0.229 0.000 3.059 171 I HA 0.314 4.486 4.170 0.003 0.000 0.270 171 I C 1.080 177.119 176.117 -0.130 0.000 1.238 171 I CA 0.416 61.539 61.300 -0.294 0.000 1.478 171 I CB -0.826 36.764 38.000 -0.684 0.000 1.097 171 I HN 0.249 nan 8.210 nan 0.000 0.455 172 G N 1.706 110.458 108.800 -0.080 0.000 2.795 172 G HA2 -0.204 3.757 3.960 0.003 0.000 0.664 172 G HA3 -0.204 3.757 3.960 0.003 0.000 0.664 172 G C 0.041 174.941 174.900 0.000 0.000 1.381 172 G CA 0.003 45.087 45.100 -0.026 0.000 0.853 172 G HN 0.301 nan 8.290 nan 0.000 0.545 173 Q N 0.217 120.029 119.800 0.021 0.000 2.378 173 Q HA -0.012 4.329 4.340 0.003 0.000 0.205 173 Q C 2.155 178.189 176.000 0.057 0.000 0.954 173 Q CA 1.779 57.606 55.803 0.041 0.000 0.901 173 Q CB -0.049 28.712 28.738 0.037 0.000 0.981 173 Q HN 0.893 nan 8.270 nan 0.000 0.483 174 D N -0.220 120.211 120.400 0.052 0.000 2.277 174 D HA -0.032 4.609 4.640 0.003 0.000 0.208 174 D C 0.264 176.621 176.300 0.095 0.000 0.962 174 D CA 0.152 54.189 54.000 0.062 0.000 0.865 174 D CB 0.122 40.949 40.800 0.045 0.000 0.939 174 D HN -0.162 nan 8.370 nan 0.000 0.510 175 S N -0.047 115.719 115.700 0.109 0.000 2.592 175 S HA 0.295 4.767 4.470 0.003 0.000 0.271 175 S C -0.512 174.236 174.600 0.247 0.000 1.326 175 S CA -0.670 57.640 58.200 0.183 0.000 1.024 175 S CB 0.788 64.100 63.200 0.186 0.000 0.921 175 S HN 0.206 nan 8.310 nan 0.000 0.527 176 F N 2.755 122.761 119.950 0.094 0.000 2.408 176 F HA 0.642 5.170 4.527 0.002 0.000 0.344 176 F C -0.756 175.145 175.800 0.168 0.000 1.112 176 F CA -1.251 56.804 58.000 0.093 0.000 1.096 176 F CB 0.796 39.816 39.000 0.033 0.000 1.129 176 F HN 0.324 nan 8.300 nan 0.000 0.486 177 L N 8.722 129.791 121.223 -0.257 0.000 2.406 177 L HA 0.607 4.948 4.340 0.003 0.000 0.272 177 L C -1.143 175.543 176.870 -0.307 0.000 0.980 177 L CA -0.675 54.088 54.840 -0.129 0.000 0.831 177 L CB 1.341 43.393 42.059 -0.011 0.000 1.253 177 L HN 0.583 nan 8.230 nan 0.000 0.406 178 I N 0.891 121.371 120.570 -0.150 0.000 2.750 178 I HA 0.851 5.023 4.170 0.003 0.000 0.308 178 I C -0.557 175.537 176.117 -0.039 0.000 1.016 178 I CA -0.585 60.625 61.300 -0.150 0.000 1.098 178 I CB 2.188 40.108 38.000 -0.133 0.000 1.279 178 I HN 0.614 nan 8.210 nan 0.000 0.454 179 S N 4.967 120.645 115.700 -0.036 0.000 2.736 179 S HA 0.625 5.097 4.470 0.003 0.000 0.285 179 S C -2.855 171.743 174.600 -0.003 0.000 1.163 179 S CA -1.023 57.175 58.200 -0.003 0.000 1.025 179 S CB 1.746 64.955 63.200 0.015 0.000 1.030 179 S HN 0.659 nan 8.310 nan 0.000 0.486 180 P HA 0.621 nan 4.420 nan 0.000 0.285 180 P C 0.436 177.746 177.300 0.016 0.000 1.285 180 P CA -0.035 63.067 63.100 0.004 0.000 0.854 180 P CB 1.381 33.084 31.700 0.003 0.000 1.180 181 G N -1.000 107.808 108.800 0.012 0.000 2.159 181 G HA2 -0.128 3.834 3.960 0.003 0.000 0.170 181 G HA3 -0.128 3.834 3.960 0.003 0.000 0.170 181 G C -0.353 174.548 174.900 0.003 0.000 1.007 181 G CA -0.304 44.805 45.100 0.015 0.000 0.672 181 G HN 0.469 nan 8.290 nan 0.000 0.507 182 V N 0.849 120.759 119.914 -0.005 0.000 2.498 182 V HA 0.683 4.805 4.120 0.003 0.000 0.279 182 V C 1.532 177.609 176.094 -0.028 0.000 1.048 182 V CA 1.296 63.588 62.300 -0.013 0.000 0.967 182 V CB 0.563 32.378 31.823 -0.014 0.000 0.988 182 V HN 1.948 nan 8.190 nan 0.000 0.473 183 G N 4.857 113.639 108.800 -0.030 0.000 2.972 183 G HA2 -0.191 3.770 3.960 0.003 0.000 0.265 183 G HA3 -0.191 3.770 3.960 0.003 0.000 0.265 183 G C 1.157 176.031 174.900 -0.042 0.000 1.506 183 G CA 0.333 45.407 45.100 -0.043 0.000 1.016 183 G HN 1.345 nan 8.290 nan 0.000 0.563 184 A N -0.141 122.645 122.820 -0.058 0.000 1.927 184 A HA -0.112 4.210 4.320 0.003 0.000 0.220 184 A C 2.239 179.808 177.584 -0.026 0.000 1.185 184 A CA 2.739 54.745 52.037 -0.051 0.000 0.639 184 A CB -0.656 18.300 19.000 -0.073 0.000 0.820 184 A HN 0.807 nan 8.150 nan 0.000 0.451 185 Q N -2.211 117.580 119.800 -0.015 0.000 2.472 185 Q HA 0.253 4.595 4.340 0.003 0.000 0.208 185 Q C 1.250 177.251 176.000 0.001 0.000 0.958 185 Q CA 0.482 56.286 55.803 0.002 0.000 0.932 185 Q CB 0.129 28.877 28.738 0.017 0.000 1.007 185 Q HN 0.944 nan 8.270 nan 0.000 0.508 186 G N -0.062 108.734 108.800 -0.007 0.000 2.218 186 G HA2 -0.197 3.765 3.960 0.003 0.000 0.216 186 G HA3 -0.197 3.765 3.960 0.003 0.000 0.216 186 G C 0.382 175.280 174.900 -0.003 0.000 0.994 186 G CA -0.481 44.615 45.100 -0.006 0.000 0.637 186 G HN 0.513 nan 8.290 nan 0.000 0.505 187 G N -0.060 108.740 108.800 -0.000 0.000 2.569 187 G HA2 0.462 4.423 3.960 0.003 0.000 0.249 187 G HA3 0.462 4.423 3.960 0.003 0.000 0.249 187 G C -0.561 174.339 174.900 0.000 0.000 1.216 187 G CA 0.658 45.762 45.100 0.006 0.000 0.845 187 G HN 0.439 nan 8.290 nan 0.000 0.568 188 D N 0.952 121.356 120.400 0.007 0.000 2.217 188 D HA 0.439 5.081 4.640 0.003 0.000 0.243 188 D C -1.478 174.821 176.300 -0.001 0.000 1.054 188 D CA -1.837 52.163 54.000 -0.001 0.000 0.838 188 D CB 2.397 43.198 40.800 0.002 0.000 1.162 188 D HN 0.015 nan 8.370 nan 0.000 0.472 189 P HA -0.053 nan 4.420 nan 0.000 0.213 189 P C 1.334 178.623 177.300 -0.018 0.000 1.170 189 P CA 1.386 64.478 63.100 -0.014 0.000 0.902 189 P CB 0.086 31.774 31.700 -0.021 0.000 0.789 190 G N -0.024 108.761 108.800 -0.024 0.000 2.446 190 G HA2 -0.251 3.710 3.960 0.003 0.000 0.217 190 G HA3 -0.251 3.710 3.960 0.003 0.000 0.217 190 G C 1.533 176.403 174.900 -0.050 0.000 1.168 190 G CA 0.726 45.804 45.100 -0.036 0.000 0.771 190 G HN 0.207 nan 8.290 nan 0.000 0.551 191 E N 0.369 120.552 120.200 -0.027 0.000 2.072 191 E HA -0.086 4.265 4.350 0.003 0.000 0.191 191 E C 2.814 179.412 176.600 -0.002 0.000 0.985 191 E CA 1.381 57.769 56.400 -0.020 0.000 0.801 191 E CB -0.749 28.970 29.700 0.032 0.000 0.750 191 E HN 0.346 nan 8.360 nan 0.000 0.452 192 T N 1.943 116.516 114.554 0.032 0.000 2.746 192 T HA -0.087 4.264 4.350 0.003 0.000 0.267 192 T C 1.957 176.672 174.700 0.026 0.000 1.039 192 T CA 0.711 62.856 62.100 0.076 0.000 1.142 192 T CB -0.177 68.719 68.868 0.048 0.000 0.866 192 T HN 0.106 nan 8.240 nan 0.000 0.444 193 L N 0.552 121.753 121.223 -0.036 0.000 2.622 193 L HA 0.064 4.406 4.340 0.003 0.000 0.233 193 L C 2.519 179.293 176.870 -0.159 0.000 1.156 193 L CA 0.558 55.359 54.840 -0.064 0.000 0.866 193 L CB -0.351 41.681 42.059 -0.045 0.000 0.980 193 L HN 0.176 nan 8.230 nan 0.000 0.448 194 R N -0.859 119.447 120.500 -0.323 0.000 2.148 194 R HA -0.040 4.302 4.340 0.003 0.000 0.223 194 R C 1.416 177.246 176.300 -0.783 0.000 1.088 194 R CA 1.239 56.960 56.100 -0.632 0.000 0.985 194 R CB 0.059 29.764 30.300 -0.992 0.000 0.880 194 R HN 0.317 nan 8.270 nan 0.000 0.451 195 F N -0.853 119.090 119.950 -0.012 0.000 2.619 195 F HA 0.364 4.892 4.527 0.002 0.000 0.281 195 F C 0.970 176.755 175.800 -0.025 0.000 1.065 195 F CA -0.614 57.376 58.000 -0.017 0.000 1.304 195 F CB 0.155 39.144 39.000 -0.020 0.000 1.059 195 F HN -0.146 nan 8.300 nan 0.000 0.648 196 A N 0.509 123.403 122.820 0.122 0.000 2.293 196 A HA 0.268 4.590 4.320 0.003 0.000 0.302 196 A C 0.617 178.188 177.584 -0.022 0.000 1.119 196 A CA -0.366 51.688 52.037 0.029 0.000 0.823 196 A CB 0.257 19.264 19.000 0.011 0.000 1.097 196 A HN 0.225 nan 8.150 nan 0.000 0.491 197 D N 0.162 120.506 120.400 -0.094 0.000 2.234 197 D HA 0.240 4.881 4.640 0.003 0.000 0.205 197 D C 0.641 176.924 176.300 -0.029 0.000 0.962 197 D CA 1.730 55.706 54.000 -0.040 0.000 0.855 197 D CB 0.302 41.091 40.800 -0.018 0.000 0.951 197 D HN 0.670 nan 8.370 nan 0.000 0.500 198 A N 0.489 123.235 122.820 -0.122 0.000 2.606 198 A HA 0.607 4.929 4.320 0.003 0.000 0.293 198 A C -0.939 176.616 177.584 -0.048 0.000 1.082 198 A CA -0.809 51.206 52.037 -0.037 0.000 0.685 198 A CB 1.264 20.278 19.000 0.023 0.000 1.284 198 A HN 0.098 nan 8.150 nan 0.000 0.408 199 I N -0.993 119.569 120.570 -0.014 0.000 2.562 199 I HA 0.754 4.926 4.170 0.003 0.000 0.301 199 I C -0.876 175.234 176.117 -0.013 0.000 1.003 199 I CA -0.896 60.396 61.300 -0.015 0.000 1.127 199 I CB 1.644 39.639 38.000 -0.007 0.000 1.304 199 I HN 0.467 nan 8.210 nan 0.000 0.446 200 I N 5.155 125.715 120.570 -0.018 0.000 2.359 200 I HA 0.461 4.632 4.170 0.003 0.000 0.294 200 I C -0.673 175.438 176.117 -0.010 0.000 0.987 200 I CA -0.791 60.499 61.300 -0.017 0.000 1.225 200 I CB 1.878 39.860 38.000 -0.030 0.000 1.366 200 I HN 0.343 nan 8.210 nan 0.000 0.466 201 V N 5.606 125.518 119.914 -0.003 0.000 2.577 201 V HA 0.560 4.682 4.120 0.003 0.000 0.303 201 V C 0.457 176.552 176.094 0.002 0.000 1.042 201 V CA -0.312 61.979 62.300 -0.016 0.000 0.872 201 V CB 1.348 33.155 31.823 -0.027 0.000 0.998 201 V HN 0.960 nan 8.190 nan 0.000 0.423 202 G N 3.147 111.929 108.800 -0.029 0.000 2.508 202 G HA2 0.122 4.084 3.960 0.003 0.000 0.217 202 G HA3 0.122 4.084 3.960 0.003 0.000 0.217 202 G C 1.083 175.674 174.900 -0.515 0.000 2.004 202 G CA -0.132 44.962 45.100 -0.009 0.000 0.750 202 G HN 0.539 nan 8.290 nan 0.000 0.730 203 R N 0.641 120.686 120.500 -0.757 0.000 2.103 203 R HA -0.080 4.261 4.340 0.003 0.000 0.242 203 R C 2.846 178.843 176.300 -0.504 0.000 1.142 203 R CA 1.674 57.201 56.100 -0.955 0.000 0.960 203 R CB -0.422 29.588 30.300 -0.484 0.000 0.858 203 R HN 0.302 nan 8.270 nan 0.000 0.439 204 S N 0.346 115.875 115.700 -0.285 0.000 2.419 204 S HA -0.116 4.356 4.470 0.003 0.000 0.235 204 S C 1.802 176.311 174.600 -0.151 0.000 1.019 204 S CA 1.102 59.198 58.200 -0.173 0.000 0.982 204 S CB -0.088 63.043 63.200 -0.115 0.000 0.789 204 S HN 0.257 nan 8.310 nan 0.000 0.490 205 I N -0.225 120.246 120.570 -0.164 0.000 2.685 205 I HA -0.019 4.152 4.170 0.003 0.000 0.251 205 I C 2.100 178.199 176.117 -0.031 0.000 1.102 205 I CA 0.534 61.786 61.300 -0.079 0.000 1.442 205 I CB -0.277 37.709 38.000 -0.024 0.000 1.194 205 I HN 0.368 nan 8.210 nan 0.000 0.448 206 Y N 0.774 121.071 120.300 -0.005 0.000 2.571 206 Y HA 0.148 4.699 4.550 0.003 0.000 0.294 206 Y C 1.591 177.494 175.900 0.006 0.000 1.141 206 Y CA 0.724 58.826 58.100 0.004 0.000 1.308 206 Y CB -0.867 37.600 38.460 0.012 0.000 1.002 206 Y HN 0.047 nan 8.280 nan 0.000 0.551 207 L N 0.612 121.798 121.223 -0.063 0.000 2.640 207 L HA 0.480 4.822 4.340 0.003 0.000 0.230 207 L C 1.195 178.060 176.870 -0.008 0.000 1.123 207 L CA -0.205 54.643 54.840 0.013 0.000 0.900 207 L CB -0.264 41.756 42.059 -0.065 0.000 1.146 207 L HN 0.262 nan 8.230 nan 0.000 0.484 208 A N -0.080 122.727 122.820 -0.023 0.000 2.386 208 A HA 0.077 4.398 4.320 0.003 0.000 0.248 208 A C 0.744 178.331 177.584 0.004 0.000 1.082 208 A CA -0.299 51.726 52.037 -0.020 0.000 0.789 208 A CB 0.331 19.311 19.000 -0.034 0.000 1.025 208 A HN 0.134 nan 8.150 nan 0.000 0.490 209 D N 0.104 120.504 120.400 -0.000 0.000 2.178 209 D HA -0.082 4.560 4.640 0.003 0.000 0.201 209 D C 0.163 176.470 176.300 0.011 0.000 0.980 209 D CA 1.530 55.535 54.000 0.008 0.000 0.842 209 D CB 0.115 40.917 40.800 0.004 0.000 0.948 209 D HN 0.499 nan 8.370 nan 0.000 0.472 210 N N -0.511 118.191 118.700 0.004 0.000 2.664 210 N HA 0.148 4.890 4.740 0.003 0.000 0.257 210 N C -2.263 173.248 175.510 0.000 0.000 1.108 210 N CA -1.766 51.289 53.050 0.007 0.000 0.822 210 N CB 1.875 40.363 38.487 0.003 0.000 1.199 210 N HN -0.268 nan 8.380 nan 0.000 0.529 211 P HA -0.089 nan 4.420 nan 0.000 0.215 211 P C 1.029 178.326 177.300 -0.004 0.000 1.153 211 P CA 1.355 64.462 63.100 0.012 0.000 0.853 211 P CB 0.370 32.096 31.700 0.044 0.000 0.788 212 A N -0.083 122.756 122.820 0.032 0.000 1.902 212 A HA -0.146 4.175 4.320 0.003 0.000 0.217 212 A C 2.320 179.847 177.584 -0.095 0.000 1.181 212 A CA 2.189 54.266 52.037 0.067 0.000 0.623 212 A CB -1.609 17.502 19.000 0.184 0.000 0.818 212 A HN 0.202 nan 8.150 nan 0.000 0.443 213 A N -0.265 122.520 122.820 -0.057 0.000 1.898 213 A HA 0.200 4.521 4.320 0.003 0.000 0.216 213 A C 2.495 179.998 177.584 -0.135 0.000 1.181 213 A CA 1.980 53.963 52.037 -0.089 0.000 0.620 213 A CB -0.961 18.015 19.000 -0.039 0.000 0.819 213 A HN 1.030 nan 8.150 nan 0.000 0.442 214 A N -0.065 122.689 122.820 -0.110 0.000 1.902 214 A HA 0.163 4.485 4.320 0.003 0.000 0.217 214 A C 2.507 179.994 177.584 -0.162 0.000 1.181 214 A CA 2.089 54.060 52.037 -0.111 0.000 0.623 214 A CB -1.016 17.936 19.000 -0.080 0.000 0.818 214 A HN 1.031 nan 8.150 nan 0.000 0.443 215 A N -0.187 122.505 122.820 -0.214 0.000 1.902 215 A HA 0.181 4.502 4.320 0.003 0.000 0.217 215 A C 2.500 179.802 177.584 -0.471 0.000 1.181 215 A CA 2.044 53.910 52.037 -0.285 0.000 0.623 215 A CB -0.995 17.854 19.000 -0.252 0.000 0.818 215 A HN 1.047 nan 8.150 nan 0.000 0.443 216 A N -0.447 121.955 122.820 -0.697 0.000 1.902 216 A HA 0.121 4.442 4.320 0.003 0.000 0.217 216 A C 2.404 179.828 177.584 -0.266 0.000 1.181 216 A CA 1.909 53.566 52.037 -0.633 0.000 0.623 216 A CB -1.367 17.327 19.000 -0.509 0.000 0.818 216 A HN 0.727 nan 8.150 nan 0.000 0.443 217 G N -0.079 108.604 108.800 -0.195 0.000 2.422 217 G HA2 -0.175 3.786 3.960 0.003 0.000 0.218 217 G HA3 -0.175 3.786 3.960 0.003 0.000 0.218 217 G C 1.520 176.361 174.900 -0.097 0.000 1.146 217 G CA 1.112 46.144 45.100 -0.114 0.000 0.769 217 G HN 0.479 nan 8.290 nan 0.000 0.547 218 I N 0.892 121.394 120.570 -0.113 0.000 2.202 218 I HA -0.126 4.045 4.170 0.003 0.000 0.242 218 I C 2.534 178.612 176.117 -0.065 0.000 1.091 218 I CA 0.532 61.784 61.300 -0.080 0.000 1.368 218 I CB -0.117 37.837 38.000 -0.077 0.000 1.058 218 I HN 0.070 nan 8.210 nan 0.000 0.410 219 I N 0.486 121.005 120.570 -0.084 0.000 2.264 219 I HA -0.251 3.921 4.170 0.003 0.000 0.248 219 I C 2.537 178.641 176.117 -0.022 0.000 1.111 219 I CA 1.503 62.781 61.300 -0.036 0.000 1.382 219 I CB -1.343 36.647 38.000 -0.017 0.000 1.060 219 I HN 0.301 nan 8.210 nan 0.000 0.418 220 E N 1.022 121.199 120.200 -0.039 0.000 2.085 220 E HA -0.148 4.203 4.350 0.003 0.000 0.194 220 E C 2.407 178.995 176.600 -0.020 0.000 0.994 220 E CA 1.353 57.739 56.400 -0.023 0.000 0.801 220 E CB -0.238 29.444 29.700 -0.031 0.000 0.743 220 E HN 0.403 nan 8.360 nan 0.000 0.453 221 S N 0.796 116.479 115.700 -0.028 0.000 2.368 221 S HA -0.093 4.379 4.470 0.003 0.000 0.225 221 S C 2.167 176.756 174.600 -0.019 0.000 1.030 221 S CA 0.836 59.022 58.200 -0.024 0.000 0.999 221 S CB -0.213 62.970 63.200 -0.029 0.000 0.844 221 S HN 0.212 nan 8.310 nan 0.000 0.459 222 I N 1.465 122.025 120.570 -0.017 0.000 2.142 222 I HA -0.235 3.936 4.170 0.003 0.000 0.240 222 I C 2.405 178.519 176.117 -0.005 0.000 1.078 222 I CA 1.302 62.596 61.300 -0.010 0.000 1.343 222 I CB -0.371 37.629 38.000 -0.001 0.000 1.046 222 I HN 0.221 nan 8.210 nan 0.000 0.405 223 K N 0.600 121.001 120.400 0.002 0.000 2.160 223 K HA -0.222 4.100 4.320 0.003 0.000 0.206 223 K C 1.575 178.174 176.600 -0.000 0.000 1.047 223 K CA 1.636 57.926 56.287 0.006 0.000 0.930 223 K CB -0.245 32.263 32.500 0.013 0.000 0.720 223 K HN 0.347 nan 8.250 nan 0.000 0.450 224 D N 0.773 121.169 120.400 -0.006 0.000 2.264 224 D HA -0.052 4.590 4.640 0.003 0.000 0.208 224 D C 1.015 177.307 176.300 -0.013 0.000 0.966 224 D CA 0.690 54.685 54.000 -0.009 0.000 0.864 224 D CB -0.073 40.720 40.800 -0.011 0.000 0.933 224 D HN 0.144 nan 8.370 nan 0.000 0.499 225 L N 0.000 121.213 121.223 -0.017 0.000 2.949 225 L HA 0.000 4.342 4.340 0.003 0.000 0.249 225 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 225 L CB 0.000 42.039 42.059 -0.032 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502