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 2zz6_1_B DATA FIRST_RESID 11 DATA SEQUENCE VMNRLILAMD LMNRDDALRV TGEVREYIDT VKIGYPLVLS EGMDIIAEFR DATA SEQUENCE KRFGCRIIAD 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 0.000 176.157 176.094 0.105 0.000 1.182 11 V CA 0.000 62.384 62.300 0.140 0.000 1.235 11 V CB 0.000 31.939 31.823 0.193 0.000 1.184 12 M N 4.581 124.228 119.600 0.079 0.000 2.338 12 M HA 0.245 4.726 4.480 0.003 0.000 0.360 12 M C 1.034 177.382 176.300 0.080 0.000 1.547 12 M CA 1.233 56.574 55.300 0.068 0.000 1.001 12 M CB -0.451 32.182 32.600 0.054 0.000 2.008 12 M HN 1.040 nan 8.290 nan 0.000 0.464 13 N N 3.484 122.229 118.700 0.075 0.000 2.815 13 N HA -0.238 4.503 4.740 0.003 0.000 0.247 13 N C -0.401 175.151 175.510 0.070 0.000 1.030 13 N CA 1.483 54.578 53.050 0.075 0.000 0.881 13 N CB -0.934 37.610 38.487 0.094 0.000 1.134 13 N HN 0.920 nan 8.380 nan 0.000 0.582 14 R N -2.529 118.022 120.500 0.085 0.000 3.875 14 R HA -0.213 4.129 4.340 0.003 0.000 0.321 14 R C -0.402 175.939 176.300 0.068 0.000 1.196 14 R CA 1.111 57.264 56.100 0.089 0.000 0.868 14 R CB -1.640 28.699 30.300 0.064 0.000 1.333 14 R HN 0.290 nan 8.270 nan 0.000 0.522 15 L N 0.945 122.210 121.223 0.070 0.000 2.356 15 L HA 0.586 4.927 4.340 0.003 0.000 0.277 15 L C -0.546 176.358 176.870 0.058 0.000 0.996 15 L CA -0.645 54.227 54.840 0.052 0.000 0.822 15 L CB 1.622 43.710 42.059 0.048 0.000 1.256 15 L HN 0.092 nan 8.230 nan 0.000 0.413 16 I N 5.429 126.023 120.570 0.040 0.000 2.406 16 I HA 0.330 4.502 4.170 0.003 0.000 0.290 16 I C -0.821 175.311 176.117 0.026 0.000 0.999 16 I CA -0.887 60.432 61.300 0.033 0.000 1.124 16 I CB 1.925 39.931 38.000 0.011 0.000 1.289 16 I HN 0.493 nan 8.210 nan 0.000 0.441 17 L N 7.060 128.305 121.223 0.035 0.000 2.290 17 L HA 0.571 4.912 4.340 0.003 0.000 0.284 17 L C 0.229 177.131 176.870 0.053 0.000 1.078 17 L CA 0.131 55.002 54.840 0.052 0.000 0.815 17 L CB 1.038 43.131 42.059 0.057 0.000 1.162 17 L HN 0.685 nan 8.230 nan 0.000 0.435 18 A N 6.240 129.111 122.820 0.085 0.000 2.391 18 A HA 0.456 4.778 4.320 0.003 0.000 0.316 18 A C -0.033 177.633 177.584 0.137 0.000 1.381 18 A CA -0.501 51.586 52.037 0.084 0.000 0.998 18 A CB -0.303 18.756 19.000 0.097 0.000 1.147 18 A HN 0.760 nan 8.150 nan 0.000 0.545 19 M N 3.150 122.763 119.600 0.021 0.000 2.664 19 M HA 0.251 4.732 4.480 0.003 0.000 0.332 19 M C -0.708 175.472 176.300 -0.200 0.000 1.354 19 M CA -0.780 54.474 55.300 -0.076 0.000 1.399 19 M CB -0.397 32.192 32.600 -0.019 0.000 1.224 19 M HN 0.499 nan 8.290 nan 0.000 0.479 20 D N 3.726 123.902 120.400 -0.373 0.000 2.424 20 D HA 0.174 4.816 4.640 0.003 0.000 0.220 20 D C 0.143 176.171 176.300 -0.453 0.000 1.150 20 D CA 0.151 53.969 54.000 -0.302 0.000 0.831 20 D CB 0.144 40.925 40.800 -0.031 0.000 0.981 20 D HN 0.482 nan 8.370 nan 0.000 0.500 21 L N 0.205 121.057 121.223 -0.619 0.000 2.473 21 L HA 0.189 4.531 4.340 0.003 0.000 0.268 21 L C 1.593 178.364 176.870 -0.165 0.000 1.215 21 L CA 0.113 54.731 54.840 -0.370 0.000 0.823 21 L CB 0.709 42.599 42.059 -0.281 0.000 1.099 21 L HN -0.203 nan 8.230 nan 0.000 0.483 22 M N 1.527 121.076 119.600 -0.085 0.000 2.405 22 M HA 0.145 4.626 4.480 0.003 0.000 0.292 22 M C -0.587 175.704 176.300 -0.015 0.000 1.111 22 M CA -0.093 55.182 55.300 -0.041 0.000 0.979 22 M CB -0.056 32.530 32.600 -0.024 0.000 1.426 22 M HN 0.676 nan 8.290 nan 0.000 0.509 23 N N -1.053 117.644 118.700 -0.005 0.000 2.260 23 N HA 0.312 5.054 4.740 0.003 0.000 0.293 23 N C 0.137 175.674 175.510 0.046 0.000 1.058 23 N CA -0.911 52.151 53.050 0.019 0.000 0.824 23 N CB 1.244 39.743 38.487 0.019 0.000 1.551 23 N HN -0.059 nan 8.380 nan 0.000 0.475 24 R N 1.058 121.597 120.500 0.066 0.000 2.096 24 R HA -0.200 4.142 4.340 0.003 0.000 0.240 24 R C 0.261 176.631 176.300 0.117 0.000 1.139 24 R CA 2.130 58.299 56.100 0.115 0.000 0.952 24 R CB -0.301 30.061 30.300 0.103 0.000 0.854 24 R HN 0.702 nan 8.270 nan 0.000 0.436 25 D N 0.362 120.807 120.400 0.075 0.000 2.117 25 D HA -0.149 4.492 4.640 0.003 0.000 0.197 25 D C 1.456 177.797 176.300 0.068 0.000 0.987 25 D CA 1.317 55.356 54.000 0.065 0.000 0.829 25 D CB -0.351 40.476 40.800 0.045 0.000 0.961 25 D HN 0.314 nan 8.370 nan 0.000 0.460 26 D N 0.486 120.921 120.400 0.058 0.000 2.117 26 D HA -0.045 4.597 4.640 0.003 0.000 0.198 26 D C 2.049 178.388 176.300 0.064 0.000 0.982 26 D CA 1.064 55.095 54.000 0.051 0.000 0.828 26 D CB -0.274 40.545 40.800 0.032 0.000 0.967 26 D HN 0.114 nan 8.370 nan 0.000 0.464 27 A N 0.829 123.705 122.820 0.093 0.000 1.902 27 A HA -0.124 4.198 4.320 0.003 0.000 0.217 27 A C 2.391 180.109 177.584 0.222 0.000 1.181 27 A CA 0.924 53.064 52.037 0.172 0.000 0.623 27 A CB -0.789 18.362 19.000 0.253 0.000 0.818 27 A HN 0.189 nan 8.150 nan 0.000 0.443 28 L N -1.106 120.232 121.223 0.193 0.000 2.046 28 L HA -0.180 4.161 4.340 0.003 0.000 0.208 28 L C 2.818 179.742 176.870 0.089 0.000 1.077 28 L CA 1.750 56.666 54.840 0.125 0.000 0.747 28 L CB -0.483 41.643 42.059 0.113 0.000 0.896 28 L HN 0.487 nan 8.230 nan 0.000 0.432 29 R N 0.142 120.684 120.500 0.069 0.000 2.070 29 R HA -0.159 4.182 4.340 0.003 0.000 0.233 29 R C 2.206 178.517 176.300 0.018 0.000 1.137 29 R CA 1.945 58.074 56.100 0.048 0.000 0.945 29 R CB -0.308 30.020 30.300 0.046 0.000 0.845 29 R HN 0.143 nan 8.270 nan 0.000 0.430 30 V N 0.688 120.615 119.914 0.020 0.000 2.343 30 V HA -0.225 3.897 4.120 0.003 0.000 0.247 30 V C 2.309 178.365 176.094 -0.063 0.000 1.051 30 V CA 2.337 64.645 62.300 0.014 0.000 1.036 30 V CB -0.657 31.202 31.823 0.061 0.000 0.654 30 V HN 0.502 nan 8.190 nan 0.000 0.451 31 T N 0.413 114.870 114.554 -0.162 0.000 2.788 31 T HA -0.122 4.229 4.350 0.003 0.000 0.268 31 T C 1.903 176.236 174.700 -0.613 0.000 1.044 31 T CA 1.545 63.378 62.100 -0.444 0.000 1.139 31 T CB -0.626 67.800 68.868 -0.736 0.000 0.867 31 T HN 0.626 nan 8.240 nan 0.000 0.454 32 G N 1.131 109.679 108.800 -0.420 0.000 2.408 32 G HA2 -0.157 3.804 3.960 0.003 0.000 0.217 32 G HA3 -0.157 3.804 3.960 0.003 0.000 0.217 32 G C 1.430 176.297 174.900 -0.054 0.000 1.150 32 G CA 0.456 45.489 45.100 -0.112 0.000 0.776 32 G HN 0.510 nan 8.290 nan 0.000 0.542 33 E N -0.199 119.981 120.200 -0.034 0.000 2.204 33 E HA -0.045 4.307 4.350 0.003 0.000 0.194 33 E C 2.423 179.058 176.600 0.059 0.000 0.989 33 E CA 1.139 57.552 56.400 0.021 0.000 0.824 33 E CB 0.076 29.798 29.700 0.037 0.000 0.756 33 E HN 0.504 nan 8.360 nan 0.000 0.477 34 V N -1.509 118.423 119.914 0.029 0.000 3.578 34 V HA 0.241 4.362 4.120 0.003 0.000 0.290 34 V C 1.754 177.888 176.094 0.066 0.000 1.376 34 V CA -0.088 62.299 62.300 0.145 0.000 1.083 34 V CB 0.432 32.326 31.823 0.118 0.000 0.911 34 V HN -0.043 nan 8.190 nan 0.000 0.433 35 R N 3.147 123.604 120.500 -0.071 0.000 2.127 35 R HA -0.189 4.153 4.340 0.003 0.000 0.238 35 R C 2.091 178.333 176.300 -0.097 0.000 1.134 35 R CA 2.285 58.329 56.100 -0.094 0.000 0.975 35 R CB -0.709 29.541 30.300 -0.083 0.000 0.865 35 R HN 0.851 nan 8.270 nan 0.000 0.447 36 E N -1.322 118.751 120.200 -0.211 0.000 2.409 36 E HA -0.200 4.152 4.350 0.003 0.000 0.198 36 E C 0.683 177.020 176.600 -0.438 0.000 1.024 36 E CA 1.042 57.230 56.400 -0.353 0.000 0.861 36 E CB -0.176 29.221 29.700 -0.506 0.000 0.788 36 E HN 0.594 nan 8.360 nan 0.000 0.521 37 Y N 0.322 120.618 120.300 -0.006 0.000 2.498 37 Y HA 0.397 4.948 4.550 0.002 0.000 0.259 37 Y C 0.774 176.675 175.900 0.003 0.000 1.086 37 Y CA -0.370 57.730 58.100 -0.001 0.000 1.287 37 Y CB 0.967 39.425 38.460 -0.004 0.000 1.146 37 Y HN -0.080 nan 8.280 nan 0.000 0.523 38 I N 0.915 121.551 120.570 0.111 0.000 2.499 38 I HA 0.175 4.346 4.170 0.003 0.000 0.288 38 I C -0.658 175.483 176.117 0.040 0.000 1.048 38 I CA -0.582 60.764 61.300 0.075 0.000 1.062 38 I CB 1.956 39.998 38.000 0.070 0.000 1.238 38 I HN 0.020 nan 8.210 nan 0.000 0.426 39 D N 1.818 122.248 120.400 0.050 0.000 2.433 39 D HA 0.069 4.710 4.640 0.003 0.000 0.211 39 D C 0.043 176.382 176.300 0.065 0.000 1.114 39 D CA 0.083 54.115 54.000 0.052 0.000 0.837 39 D CB 0.616 41.444 40.800 0.047 0.000 0.984 39 D HN 0.267 nan 8.370 nan 0.000 0.505 40 T N 0.400 114.992 114.554 0.064 0.000 2.809 40 T HA 0.537 4.888 4.350 0.003 0.000 0.284 40 T C -0.707 174.023 174.700 0.051 0.000 0.992 40 T CA -0.590 61.547 62.100 0.063 0.000 0.957 40 T CB 2.260 71.170 68.868 0.071 0.000 0.942 40 T HN -0.145 nan 8.240 nan 0.000 0.439 41 V N 3.599 123.547 119.914 0.057 0.000 2.495 41 V HA 0.504 4.625 4.120 0.003 0.000 0.298 41 V C 0.045 176.132 176.094 -0.011 0.000 1.031 41 V CA -0.989 61.342 62.300 0.051 0.000 0.871 41 V CB 1.939 33.849 31.823 0.145 0.000 0.988 41 V HN 0.719 nan 8.190 nan 0.000 0.432 42 K N 5.032 125.406 120.400 -0.043 0.000 2.234 42 K HA 0.630 4.951 4.320 0.003 0.000 0.277 42 K C -1.169 175.361 176.600 -0.116 0.000 1.038 42 K CA -0.401 55.823 56.287 -0.105 0.000 0.888 42 K CB 0.794 33.231 32.500 -0.106 0.000 1.091 42 K HN 0.627 nan 8.250 nan 0.000 0.467 43 I N 3.479 123.947 120.570 -0.171 0.000 2.404 43 I HA 0.390 4.561 4.170 0.003 0.000 0.293 43 I C 0.512 176.551 176.117 -0.130 0.000 0.992 43 I CA -0.672 60.519 61.300 -0.182 0.000 1.149 43 I CB 2.024 39.872 38.000 -0.254 0.000 1.315 43 I HN 0.794 nan 8.210 nan 0.000 0.446 44 G N 3.384 112.157 108.800 -0.046 0.000 3.175 44 G HA2 0.313 4.274 3.960 0.003 0.000 0.255 44 G HA3 0.313 4.274 3.960 0.003 0.000 0.255 44 G C 0.039 174.981 174.900 0.071 0.000 1.352 44 G CA -0.235 44.883 45.100 0.030 0.000 1.037 44 G HN 0.575 nan 8.290 nan 0.000 0.556 45 Y N 0.417 120.762 120.300 0.075 0.000 2.293 45 Y HA -0.029 4.523 4.550 0.002 0.000 0.291 45 Y C 0.007 175.869 175.900 -0.062 0.000 1.137 45 Y CA 0.918 58.967 58.100 -0.085 0.000 1.202 45 Y CB -0.500 37.866 38.460 -0.158 0.000 0.990 45 Y HN 0.306 nan 8.280 nan 0.000 0.537 46 P HA -0.220 nan 4.420 nan 0.000 0.216 46 P C 1.562 178.865 177.300 0.006 0.000 1.153 46 P CA 1.301 64.423 63.100 0.037 0.000 0.858 46 P CB 0.038 31.745 31.700 0.012 0.000 0.789 47 L N -1.085 120.130 121.223 -0.014 0.000 2.102 47 L HA -0.032 4.310 4.340 0.003 0.000 0.202 47 L C 2.179 179.042 176.870 -0.011 0.000 1.076 47 L CA 1.604 56.419 54.840 -0.041 0.000 0.761 47 L CB -1.102 40.890 42.059 -0.112 0.000 0.921 47 L HN -0.223 nan 8.230 nan 0.000 0.444 48 V N -0.064 119.865 119.914 0.026 0.000 2.407 48 V HA -0.262 3.860 4.120 0.003 0.000 0.248 48 V C 2.430 178.545 176.094 0.035 0.000 1.055 48 V CA 1.813 64.143 62.300 0.051 0.000 1.049 48 V CB -0.481 31.415 31.823 0.122 0.000 0.662 48 V HN 0.409 nan 8.190 nan 0.000 0.455 49 L N -0.714 120.530 121.223 0.035 0.000 2.478 49 L HA -0.028 4.314 4.340 0.003 0.000 0.223 49 L C 2.246 179.106 176.870 -0.018 0.000 1.140 49 L CA 0.819 55.648 54.840 -0.019 0.000 0.842 49 L CB -0.336 41.686 42.059 -0.062 0.000 0.953 49 L HN 0.286 nan 8.230 nan 0.000 0.452 50 S N -1.004 114.693 115.700 -0.005 0.000 2.475 50 S HA 0.040 4.511 4.470 0.003 0.000 0.224 50 S C 1.489 176.090 174.600 0.002 0.000 1.042 50 S CA 0.440 58.637 58.200 -0.005 0.000 0.935 50 S CB 0.331 63.527 63.200 -0.005 0.000 0.801 50 S HN 0.342 nan 8.310 nan 0.000 0.509 51 E N 0.262 120.466 120.200 0.007 0.000 2.572 51 E HA 0.348 4.700 4.350 0.003 0.000 0.220 51 E C 0.678 177.291 176.600 0.021 0.000 0.945 51 E CA 0.250 56.660 56.400 0.017 0.000 1.070 51 E CB 1.187 30.904 29.700 0.028 0.000 1.090 51 E HN 0.392 nan 8.360 nan 0.000 0.506 52 G N 1.659 110.469 108.800 0.017 0.000 2.629 52 G HA2 -0.194 3.768 3.960 0.003 0.000 0.686 52 G HA3 -0.194 3.768 3.960 0.003 0.000 0.686 52 G C 0.554 175.477 174.900 0.037 0.000 1.232 52 G CA -0.228 44.886 45.100 0.023 0.000 0.803 52 G HN -0.084 nan 8.290 nan 0.000 0.638 53 M N 0.349 119.978 119.600 0.048 0.000 2.374 53 M HA -0.029 4.452 4.480 0.003 0.000 0.264 53 M C 1.844 178.181 176.300 0.061 0.000 1.067 53 M CA 1.561 56.904 55.300 0.073 0.000 1.103 53 M CB -0.890 31.760 32.600 0.084 0.000 1.402 53 M HN 0.616 nan 8.290 nan 0.000 0.444 54 D N 0.376 120.807 120.400 0.051 0.000 2.309 54 D HA -0.112 4.530 4.640 0.003 0.000 0.212 54 D C 1.774 178.115 176.300 0.068 0.000 0.968 54 D CA 0.638 54.671 54.000 0.054 0.000 0.882 54 D CB -0.272 40.556 40.800 0.046 0.000 0.918 54 D HN 0.298 nan 8.370 nan 0.000 0.503 55 I N 0.529 121.135 120.570 0.060 0.000 2.454 55 I HA -0.189 3.983 4.170 0.003 0.000 0.254 55 I C 1.941 178.098 176.117 0.067 0.000 1.156 55 I CA 0.743 62.090 61.300 0.078 0.000 1.433 55 I CB 0.047 38.047 38.000 0.000 0.000 1.082 55 I HN -0.052 nan 8.210 nan 0.000 0.432 56 I N 0.091 120.677 120.570 0.027 0.000 2.202 56 I HA -0.279 3.892 4.170 0.003 0.000 0.242 56 I C 2.553 178.737 176.117 0.112 0.000 1.091 56 I CA 1.368 62.685 61.300 0.029 0.000 1.368 56 I CB -0.616 37.394 38.000 0.017 0.000 1.058 56 I HN 0.243 nan 8.210 nan 0.000 0.410 57 A N 0.088 122.966 122.820 0.095 0.000 1.969 57 A HA -0.239 4.082 4.320 0.003 0.000 0.218 57 A C 2.288 179.932 177.584 0.101 0.000 1.169 57 A CA 1.714 53.804 52.037 0.088 0.000 0.635 57 A CB -0.587 18.451 19.000 0.063 0.000 0.810 57 A HN 0.507 nan 8.150 nan 0.000 0.445 58 E N -1.239 119.038 120.200 0.129 0.000 2.077 58 E HA -0.193 4.159 4.350 0.003 0.000 0.193 58 E C 1.626 178.297 176.600 0.118 0.000 0.989 58 E CA 1.253 57.717 56.400 0.107 0.000 0.800 58 E CB -0.246 29.538 29.700 0.139 0.000 0.746 58 E HN 0.525 nan 8.360 nan 0.000 0.452 59 F N 1.033 120.997 119.950 0.024 0.000 2.075 59 F HA -0.053 4.475 4.527 0.002 0.000 0.297 59 F C 2.688 178.549 175.800 0.103 0.000 1.113 59 F CA 1.520 59.597 58.000 0.128 0.000 1.218 59 F CB -0.510 38.630 39.000 0.232 0.000 0.984 59 F HN -0.039 nan 8.300 nan 0.000 0.472 60 R N 0.557 121.226 120.500 0.282 0.000 2.103 60 R HA -0.235 4.106 4.340 0.003 0.000 0.242 60 R C 2.371 178.714 176.300 0.072 0.000 1.142 60 R CA 2.069 58.270 56.100 0.168 0.000 0.960 60 R CB -0.272 30.099 30.300 0.120 0.000 0.858 60 R HN 0.251 nan 8.270 nan 0.000 0.439 61 K N 0.095 120.504 120.400 0.015 0.000 2.007 61 K HA -0.192 4.130 4.320 0.003 0.000 0.206 61 K C 2.242 178.758 176.600 -0.140 0.000 1.047 61 K CA 1.475 57.734 56.287 -0.046 0.000 0.937 61 K CB -0.191 32.283 32.500 -0.044 0.000 0.718 61 K HN 0.044 nan 8.250 nan 0.000 0.438 62 R N -0.608 119.712 120.500 -0.300 0.000 2.096 62 R HA -0.099 4.243 4.340 0.003 0.000 0.235 62 R C 1.492 177.406 176.300 -0.644 0.000 1.127 62 R CA 1.891 57.642 56.100 -0.582 0.000 0.968 62 R CB -0.111 29.610 30.300 -0.965 0.000 0.861 62 R HN 0.277 nan 8.270 nan 0.000 0.440 63 F N -1.175 118.727 119.950 -0.080 0.000 2.704 63 F HA 0.345 4.874 4.527 0.003 0.000 0.304 63 F C 1.293 177.079 175.800 -0.024 0.000 1.094 63 F CA 0.069 58.027 58.000 -0.069 0.000 1.275 63 F CB 0.904 39.847 39.000 -0.094 0.000 1.073 63 F HN 0.176 nan 8.300 nan 0.000 0.586 64 G N 1.865 110.723 108.800 0.097 0.000 2.356 64 G HA2 -0.325 3.637 3.960 0.003 0.000 0.296 64 G HA3 -0.325 3.637 3.960 0.003 0.000 0.296 64 G C 0.129 175.090 174.900 0.102 0.000 1.022 64 G CA 0.224 45.369 45.100 0.075 0.000 0.961 64 G HN 0.539 nan 8.290 nan 0.000 0.510 65 C N -1.622 117.768 119.300 0.150 0.000 2.401 65 C HA 0.961 5.423 4.460 0.003 0.000 0.356 65 C C 0.691 175.748 174.990 0.112 0.000 1.192 65 C CA -2.102 56.995 59.018 0.133 0.000 2.028 65 C CB 1.763 29.605 27.740 0.169 0.000 2.344 65 C HN 0.505 nan 8.230 nan 0.000 0.525 66 R N 1.112 121.664 120.500 0.086 0.000 2.531 66 R HA 0.583 4.925 4.340 0.003 0.000 0.273 66 R C -0.510 175.833 176.300 0.071 0.000 1.070 66 R CA -0.500 55.641 56.100 0.069 0.000 1.112 66 R CB 0.775 31.109 30.300 0.056 0.000 1.049 66 R HN 0.697 nan 8.270 nan 0.000 0.508 67 I N 4.251 124.852 120.570 0.052 0.000 2.418 67 I HA 0.381 4.552 4.170 0.003 0.000 0.287 67 I C 0.265 176.359 176.117 -0.039 0.000 1.008 67 I CA -0.706 60.603 61.300 0.016 0.000 1.104 67 I CB 1.516 39.529 38.000 0.021 0.000 1.264 67 I HN 0.404 nan 8.210 nan 0.000 0.438 68 I N 5.024 125.531 120.570 -0.104 0.000 2.321 68 I HA 0.404 4.576 4.170 0.003 0.000 0.291 68 I C 0.568 176.511 176.117 -0.289 0.000 0.998 68 I CA -0.634 60.554 61.300 -0.186 0.000 1.227 68 I CB 1.808 39.635 38.000 -0.287 0.000 1.368 68 I HN 0.630 nan 8.210 nan 0.000 0.466 69 A N 4.800 127.371 122.820 -0.414 0.000 2.343 69 A HA 0.179 4.500 4.320 0.003 0.000 0.305 69 A C -0.120 177.000 177.584 -0.774 0.000 1.308 69 A CA -0.318 51.218 52.037 -0.836 0.000 0.949 69 A CB -0.062 18.139 19.000 -1.331 0.000 1.148 69 A HN 0.664 nan 8.150 nan 0.000 0.545 70 D N 3.073 123.169 120.400 -0.508 0.000 2.522 70 D HA 0.230 4.872 4.640 0.003 0.000 0.218 70 D C 0.062 176.309 176.300 -0.089 0.000 1.149 70 D CA -0.037 53.806 54.000 -0.261 0.000 0.981 70 D CB -0.486 40.218 40.800 -0.159 0.000 1.041 70 D HN 0.559 nan 8.370 nan 0.000 0.518 71 F N 1.100 120.844 119.950 -0.345 0.000 2.695 71 F HA 0.140 4.668 4.527 0.002 0.000 0.303 71 F C 1.208 176.976 175.800 -0.053 0.000 1.091 71 F CA -0.735 56.994 58.000 -0.452 0.000 1.300 71 F CB 0.287 39.015 39.000 -0.453 0.000 1.071 71 F HN 0.018 nan 8.300 nan 0.000 0.578 72 K N 1.631 122.099 120.400 0.114 0.000 3.356 72 K HA -0.185 4.137 4.320 0.003 0.000 0.270 72 K C -0.387 176.372 176.600 0.265 0.000 0.901 72 K CA -0.294 56.050 56.287 0.094 0.000 0.688 72 K CB -1.331 31.220 32.500 0.085 0.000 1.460 72 K HN 0.017 nan 8.250 nan 0.000 0.458 73 V N 0.389 120.431 119.914 0.213 0.000 2.584 73 V HA 0.075 4.197 4.120 0.003 0.000 0.303 73 V C 1.118 177.352 176.094 0.233 0.000 1.035 73 V CA 1.201 63.631 62.300 0.216 0.000 1.172 73 V CB 1.026 32.943 31.823 0.157 0.000 0.896 73 V HN 0.545 nan 8.190 nan 0.000 0.486 74 A N 3.696 126.630 122.820 0.190 0.000 3.106 74 A HA 0.423 4.745 4.320 0.003 0.000 0.227 74 A C -0.195 177.441 177.584 0.086 0.000 0.920 74 A CA -0.422 51.705 52.037 0.151 0.000 1.088 74 A CB 0.027 19.096 19.000 0.115 0.000 1.233 74 A HN 0.738 nan 8.150 nan 0.000 0.503 75 D N 0.035 120.483 120.400 0.080 0.000 2.650 75 D HA 0.543 5.184 4.640 0.003 0.000 0.255 75 D C 0.496 176.824 176.300 0.046 0.000 1.135 75 D CA -0.352 53.678 54.000 0.050 0.000 1.099 75 D CB 1.534 42.359 40.800 0.041 0.000 1.273 75 D HN 0.461 nan 8.370 nan 0.000 0.628 76 I N -1.964 118.625 120.570 0.032 0.000 3.138 76 I HA 0.241 4.412 4.170 0.003 0.000 0.288 76 I C -1.819 174.317 176.117 0.032 0.000 1.148 76 I CA -1.383 59.934 61.300 0.028 0.000 1.315 76 I CB 0.356 38.367 38.000 0.018 0.000 1.426 76 I HN 0.112 nan 8.210 nan 0.000 0.615 77 P HA -0.186 nan 4.420 nan 0.000 0.215 77 P C 1.132 178.451 177.300 0.031 0.000 1.163 77 P CA 1.777 64.897 63.100 0.032 0.000 0.894 77 P CB 0.100 31.816 31.700 0.027 0.000 0.791 78 E N -1.426 118.789 120.200 0.025 0.000 2.110 78 E HA -0.126 4.226 4.350 0.003 0.000 0.193 78 E C 1.963 178.577 176.600 0.024 0.000 0.988 78 E CA 1.645 58.059 56.400 0.023 0.000 0.804 78 E CB -1.152 28.558 29.700 0.017 0.000 0.745 78 E HN 0.240 nan 8.360 nan 0.000 0.458 79 T N 0.546 115.114 114.554 0.023 0.000 2.896 79 T HA -0.037 4.314 4.350 0.003 0.000 0.263 79 T C 1.452 176.171 174.700 0.032 0.000 1.050 79 T CA 0.868 62.981 62.100 0.022 0.000 1.140 79 T CB -0.200 68.678 68.868 0.017 0.000 0.877 79 T HN 0.065 nan 8.240 nan 0.000 0.457 80 N N 1.361 120.085 118.700 0.040 0.000 2.104 80 N HA -0.104 4.637 4.740 0.003 0.000 0.190 80 N C 1.793 177.329 175.510 0.042 0.000 1.024 80 N CA 1.050 54.130 53.050 0.050 0.000 0.853 80 N CB -0.293 38.229 38.487 0.058 0.000 1.008 80 N HN 0.572 nan 8.380 nan 0.000 0.424 81 E N 0.963 121.188 120.200 0.042 0.000 2.085 81 E HA -0.190 4.162 4.350 0.003 0.000 0.194 81 E C 1.389 178.012 176.600 0.038 0.000 0.994 81 E CA 1.181 57.608 56.400 0.046 0.000 0.801 81 E CB 0.095 29.822 29.700 0.045 0.000 0.743 81 E HN 0.323 nan 8.360 nan 0.000 0.453 82 K N 0.132 120.551 120.400 0.031 0.000 2.057 82 K HA -0.109 4.212 4.320 0.003 0.000 0.207 82 K C 2.251 178.863 176.600 0.020 0.000 1.049 82 K CA 1.361 57.664 56.287 0.026 0.000 0.931 82 K CB -0.118 32.395 32.500 0.021 0.000 0.714 82 K HN 0.248 nan 8.250 nan 0.000 0.440 83 I N 0.794 121.378 120.570 0.024 0.000 2.252 83 I HA -0.326 3.845 4.170 0.003 0.000 0.245 83 I C 2.400 178.501 176.117 -0.026 0.000 1.102 83 I CA 0.909 62.230 61.300 0.035 0.000 1.385 83 I CB -0.349 37.696 38.000 0.075 0.000 1.064 83 I HN 0.240 nan 8.210 nan 0.000 0.414 84 C N 0.196 119.446 119.300 -0.083 0.000 2.429 84 C HA -0.144 4.318 4.460 0.003 0.000 0.277 84 C C 2.949 177.764 174.990 -0.291 0.000 1.262 84 C CA 0.756 59.587 59.018 -0.312 0.000 1.733 84 C CB -1.168 26.485 27.740 -0.145 0.000 2.010 84 C HN 0.439 nan 8.230 nan 0.000 0.483 85 R N 0.946 121.428 120.500 -0.031 0.000 2.081 85 R HA -0.120 4.221 4.340 0.003 0.000 0.235 85 R C 2.251 178.575 176.300 0.041 0.000 1.131 85 R CA 1.692 57.833 56.100 0.067 0.000 0.960 85 R CB -0.372 29.973 30.300 0.076 0.000 0.856 85 R HN 0.503 nan 8.270 nan 0.000 0.436 86 A N -0.407 122.420 122.820 0.013 0.000 1.930 86 A HA -0.112 4.209 4.320 0.003 0.000 0.217 86 A C 2.088 179.693 177.584 0.034 0.000 1.175 86 A CA 1.895 53.954 52.037 0.036 0.000 0.627 86 A CB -0.606 18.420 19.000 0.043 0.000 0.815 86 A HN 0.409 nan 8.150 nan 0.000 0.443 87 T N -0.527 113.998 114.554 -0.048 0.000 2.812 87 T HA -0.035 4.317 4.350 0.003 0.000 0.264 87 T C 1.448 176.103 174.700 -0.075 0.000 1.042 87 T CA 1.364 63.411 62.100 -0.088 0.000 1.140 87 T CB -0.363 68.348 68.868 -0.261 0.000 0.870 87 T HN 0.398 nan 8.240 nan 0.000 0.445 88 F N 1.654 121.623 119.950 0.032 0.000 2.259 88 F HA 0.181 4.709 4.527 0.001 0.000 0.298 88 F C 2.256 178.069 175.800 0.022 0.000 1.088 88 F CA 0.169 58.177 58.000 0.014 0.000 1.358 88 F CB -0.593 38.415 39.000 0.014 0.000 1.040 88 F HN 0.079 nan 8.300 nan 0.000 0.505 89 K N 0.729 121.245 120.400 0.193 0.000 2.152 89 K HA -0.116 4.205 4.320 0.003 0.000 0.206 89 K C 1.997 178.657 176.600 0.100 0.000 1.048 89 K CA 1.210 57.571 56.287 0.123 0.000 0.933 89 K CB -0.230 32.325 32.500 0.091 0.000 0.721 89 K HN 0.169 nan 8.250 nan 0.000 0.447 90 A N -0.141 122.737 122.820 0.097 0.000 2.209 90 A HA 0.155 4.477 4.320 0.003 0.000 0.212 90 A C 1.413 179.046 177.584 0.082 0.000 1.158 90 A CA 1.016 53.103 52.037 0.082 0.000 0.742 90 A CB -0.384 18.666 19.000 0.085 0.000 0.790 90 A HN 0.614 nan 8.150 nan 0.000 0.472 91 G N -2.449 106.413 108.800 0.103 0.000 2.184 91 G HA2 0.152 4.114 3.960 0.003 0.000 0.206 91 G HA3 0.152 4.114 3.960 0.003 0.000 0.206 91 G C 0.435 175.395 174.900 0.100 0.000 0.995 91 G CA 0.093 45.248 45.100 0.092 0.000 0.651 91 G HN 1.522 nan 8.290 nan 0.000 0.511 92 A N 0.419 123.311 122.820 0.120 0.000 2.498 92 A HA 0.516 4.838 4.320 0.003 0.000 0.239 92 A C 1.153 178.847 177.584 0.184 0.000 1.068 92 A CA 0.920 53.020 52.037 0.105 0.000 0.766 92 A CB 0.267 19.270 19.000 0.006 0.000 1.003 92 A HN 0.244 nan 8.150 nan 0.000 0.497 93 D N 0.483 120.947 120.400 0.108 0.000 2.249 93 D HA 0.272 4.914 4.640 0.003 0.000 0.205 93 D C 0.685 177.058 176.300 0.122 0.000 0.962 93 D CA 1.675 55.721 54.000 0.075 0.000 0.860 93 D CB 0.311 41.143 40.800 0.053 0.000 0.955 93 D HN 0.704 nan 8.370 nan 0.000 0.505 94 A N 0.201 123.150 122.820 0.216 0.000 2.609 94 A HA 0.664 4.986 4.320 0.003 0.000 0.291 94 A C -1.615 176.102 177.584 0.223 0.000 1.096 94 A CA -0.595 51.635 52.037 0.322 0.000 0.684 94 A CB 1.868 21.102 19.000 0.390 0.000 1.282 94 A HN 0.075 nan 8.150 nan 0.000 0.412 95 I N 0.533 121.245 120.570 0.235 0.000 2.647 95 I HA 0.600 4.772 4.170 0.003 0.000 0.295 95 I C -1.448 174.694 176.117 0.041 0.000 1.078 95 I CA -1.146 60.131 61.300 -0.038 0.000 1.048 95 I CB 1.612 39.497 38.000 -0.190 0.000 1.239 95 I HN 0.617 nan 8.210 nan 0.000 0.421 96 I N 7.512 128.038 120.570 -0.073 0.000 2.331 96 I HA 0.376 4.548 4.170 0.003 0.000 0.292 96 I C -0.491 175.630 176.117 0.006 0.000 0.998 96 I CA -0.639 60.656 61.300 -0.008 0.000 1.267 96 I CB 1.560 39.502 38.000 -0.098 0.000 1.386 96 I HN 0.329 nan 8.210 nan 0.000 0.476 97 V N 3.301 123.239 119.914 0.041 0.000 2.735 97 V HA 0.495 4.617 4.120 0.003 0.000 0.310 97 V C -0.228 175.908 176.094 0.070 0.000 1.061 97 V CA -0.755 61.586 62.300 0.068 0.000 0.913 97 V CB 1.695 33.572 31.823 0.091 0.000 1.005 97 V HN 0.563 nan 8.190 nan 0.000 0.428 98 H N 2.833 121.970 119.070 0.112 0.000 2.732 98 H HA 0.346 4.903 4.556 0.002 0.000 0.351 98 H C 1.163 176.574 175.328 0.139 0.000 1.090 98 H CA 1.110 57.239 56.048 0.135 0.000 1.431 98 H CB 2.068 31.918 29.762 0.146 0.000 1.447 98 H HN 1.044 nan 8.280 nan 0.000 0.582 99 G N 2.720 111.714 108.800 0.324 0.000 2.796 99 G HA2 -0.158 3.804 3.960 0.003 0.000 0.210 99 G HA3 -0.158 3.804 3.960 0.003 0.000 0.210 99 G C 1.442 176.482 174.900 0.234 0.000 1.146 99 G CA -0.267 44.971 45.100 0.229 0.000 0.779 99 G HN 0.574 nan 8.290 nan 0.000 0.535 100 F N 2.268 122.309 119.950 0.151 0.000 2.154 100 F HA -0.032 4.496 4.527 0.002 0.000 0.301 100 F C -0.236 175.586 175.800 0.037 0.000 1.087 100 F CA 1.177 59.222 58.000 0.075 0.000 1.274 100 F CB -0.242 38.776 39.000 0.030 0.000 1.009 100 F HN 0.126 nan 8.300 nan 0.000 0.485 101 P HA 0.148 nan 4.420 nan 0.000 0.242 101 P C -0.091 177.216 177.300 0.013 0.000 1.197 101 P CA 1.243 64.391 63.100 0.080 0.000 0.765 101 P CB -0.086 31.676 31.700 0.103 0.000 0.936 102 G N -1.295 107.505 108.800 0.000 0.000 2.555 102 G HA2 0.054 4.015 3.960 0.003 0.000 0.686 102 G HA3 0.054 4.015 3.960 0.003 0.000 0.686 102 G C 0.727 175.637 174.900 0.017 0.000 1.275 102 G CA -0.475 44.616 45.100 -0.014 0.000 0.871 102 G HN 0.062 nan 8.290 nan 0.000 0.603 103 A N -0.324 122.502 122.820 0.009 0.000 1.930 103 A HA 0.098 4.419 4.320 0.003 0.000 0.217 103 A C 2.129 179.728 177.584 0.024 0.000 1.175 103 A CA 2.556 54.605 52.037 0.020 0.000 0.627 103 A CB -0.540 18.469 19.000 0.015 0.000 0.815 103 A HN 1.340 nan 8.150 nan 0.000 0.443 104 D N -0.274 120.137 120.400 0.019 0.000 2.144 104 D HA -0.082 4.560 4.640 0.003 0.000 0.200 104 D C 1.812 178.131 176.300 0.031 0.000 0.978 104 D CA 1.564 55.578 54.000 0.022 0.000 0.833 104 D CB -0.898 39.912 40.800 0.016 0.000 0.961 104 D HN 0.284 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 2.200 176.835 174.600 0.059 0.000 1.026 105 S CA 0.782 59.012 58.200 0.050 0.000 0.981 105 S CB -0.201 63.035 63.200 0.060 0.000 0.818 105 S HN 0.186 nan 8.310 nan 0.000 0.472 106 V N 1.868 121.817 119.914 0.057 0.000 2.379 106 V HA -0.092 4.030 4.120 0.003 0.000 0.245 106 V C 2.481 178.603 176.094 0.047 0.000 1.044 106 V CA 1.652 63.986 62.300 0.057 0.000 1.036 106 V CB -0.581 31.274 31.823 0.054 0.000 0.664 106 V HN 0.274 nan 8.190 nan 0.000 0.453 107 R N 1.422 121.946 120.500 0.039 0.000 2.105 107 R HA -0.113 4.228 4.340 0.003 0.000 0.239 107 R C 2.097 178.422 176.300 0.042 0.000 1.135 107 R CA 1.910 58.031 56.100 0.034 0.000 0.967 107 R CB -1.010 29.307 30.300 0.028 0.000 0.861 107 R HN 0.443 nan 8.270 nan 0.000 0.442 108 A N -0.424 122.423 122.820 0.045 0.000 1.940 108 A HA -0.180 4.142 4.320 0.003 0.000 0.219 108 A C 2.514 180.138 177.584 0.067 0.000 1.176 108 A CA 1.691 53.758 52.037 0.051 0.000 0.631 108 A CB -1.030 17.998 19.000 0.047 0.000 0.814 108 A HN 0.552 nan 8.150 nan 0.000 0.446 109 C N -0.904 118.440 119.300 0.074 0.000 2.466 109 C HA 0.028 4.490 4.460 0.003 0.000 0.278 109 C C 2.601 177.664 174.990 0.121 0.000 1.288 109 C CA 0.806 59.885 59.018 0.101 0.000 1.722 109 C CB -1.506 26.290 27.740 0.093 0.000 2.017 109 C HN 0.624 nan 8.230 nan 0.000 0.488 110 L N 1.410 122.680 121.223 0.078 0.000 2.079 110 L HA -0.162 4.180 4.340 0.003 0.000 0.210 110 L C 2.353 179.256 176.870 0.054 0.000 1.081 110 L CA 1.324 56.198 54.840 0.056 0.000 0.752 110 L CB -0.749 41.326 42.059 0.025 0.000 0.896 110 L HN 0.417 nan 8.230 nan 0.000 0.433 111 N N -0.234 118.500 118.700 0.056 0.000 2.120 111 N HA -0.137 4.604 4.740 0.003 0.000 0.188 111 N C 1.895 177.445 175.510 0.066 0.000 1.024 111 N CA 1.261 54.340 53.050 0.048 0.000 0.852 111 N CB -0.469 38.044 38.487 0.043 0.000 1.003 111 N HN 0.114 nan 8.380 nan 0.000 0.424 112 V N 1.557 121.537 119.914 0.110 0.000 2.358 112 V HA -0.157 3.965 4.120 0.003 0.000 0.246 112 V C 2.414 178.608 176.094 0.168 0.000 1.047 112 V CA 1.700 64.097 62.300 0.162 0.000 1.035 112 V CB -0.989 30.967 31.823 0.223 0.000 0.658 112 V HN 0.283 nan 8.190 nan 0.000 0.452 113 A N -0.339 122.586 122.820 0.176 0.000 1.933 113 A HA -0.280 4.042 4.320 0.003 0.000 0.218 113 A C 2.292 179.808 177.584 -0.114 0.000 1.175 113 A CA 2.036 54.042 52.037 -0.052 0.000 0.628 113 A CB -0.479 18.533 19.000 0.019 0.000 0.814 113 A HN 0.640 nan 8.150 nan 0.000 0.444 114 E N -0.313 119.866 120.200 -0.035 0.000 2.072 114 E HA -0.238 4.113 4.350 0.003 0.000 0.191 114 E C 2.029 178.604 176.600 -0.041 0.000 0.985 114 E CA 1.253 57.628 56.400 -0.042 0.000 0.801 114 E CB -0.183 29.507 29.700 -0.016 0.000 0.750 114 E HN 0.757 nan 8.360 nan 0.000 0.452 115 E N -0.238 119.954 120.200 -0.014 0.000 2.153 115 E HA -0.173 4.179 4.350 0.003 0.000 0.194 115 E C 1.570 178.154 176.600 -0.027 0.000 0.988 115 E CA 1.127 57.523 56.400 -0.006 0.000 0.811 115 E CB 0.062 29.778 29.700 0.026 0.000 0.746 115 E HN 0.351 nan 8.360 nan 0.000 0.466 116 M N -0.887 118.673 119.600 -0.067 0.000 2.356 116 M HA 0.232 4.714 4.480 0.003 0.000 0.262 116 M C 0.849 177.035 176.300 -0.190 0.000 1.097 116 M CA 0.492 55.727 55.300 -0.108 0.000 0.991 116 M CB 1.410 33.957 32.600 -0.087 0.000 1.450 116 M HN 0.217 nan 8.290 nan 0.000 0.495 117 G N 2.199 110.891 108.800 -0.181 0.000 2.246 117 G HA2 -0.208 3.754 3.960 0.003 0.000 0.273 117 G HA3 -0.208 3.754 3.960 0.003 0.000 0.273 117 G C -0.083 174.665 174.900 -0.254 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 -0.498 119.758 120.500 -0.407 0.000 3.084 118 R HA 0.762 5.103 4.340 0.003 0.000 0.234 118 R C 0.129 176.240 176.300 -0.315 0.000 1.433 118 R CA -0.715 55.075 56.100 -0.517 0.000 1.053 118 R CB 0.692 30.193 30.300 -1.331 0.000 1.449 118 R HN 0.469 nan 8.270 nan 0.000 0.505 119 E N 0.050 120.146 120.200 -0.173 0.000 2.312 119 E HA 0.496 4.847 4.350 0.003 0.000 0.267 119 E C -0.976 175.711 176.600 0.145 0.000 0.894 119 E CA -0.998 55.385 56.400 -0.029 0.000 0.773 119 E CB 2.776 32.459 29.700 -0.028 0.000 1.241 119 E HN 0.025 nan 8.360 nan 0.000 0.432 120 V N 2.418 122.373 119.914 0.069 0.000 2.459 120 V HA 0.372 4.494 4.120 0.003 0.000 0.295 120 V C -1.052 175.045 176.094 0.004 0.000 1.029 120 V CA -0.618 61.757 62.300 0.125 0.000 0.874 120 V CB 0.783 32.646 31.823 0.066 0.000 0.985 120 V HN 0.504 nan 8.190 nan 0.000 0.438 121 F N 4.529 124.463 119.950 -0.026 0.000 2.427 121 F HA 0.565 5.093 4.527 0.002 0.000 0.346 121 F C -0.107 175.633 175.800 -0.100 0.000 1.120 121 F CA -0.666 57.294 58.000 -0.067 0.000 1.033 121 F CB 1.708 40.698 39.000 -0.017 0.000 1.126 121 F HN 0.284 nan 8.300 nan 0.000 0.462 122 L N 5.641 126.821 121.223 -0.072 0.000 2.264 122 L HA 0.478 4.820 4.340 0.003 0.000 0.289 122 L C -0.948 175.972 176.870 0.084 0.000 1.044 122 L CA -0.634 54.185 54.840 -0.036 0.000 0.807 122 L CB 0.740 42.699 42.059 -0.168 0.000 1.192 122 L HN 0.525 nan 8.230 nan 0.000 0.425 123 L N 5.372 126.639 121.223 0.073 0.000 2.313 123 L HA 0.413 4.755 4.340 0.003 0.000 0.282 123 L C 0.983 177.941 176.870 0.147 0.000 1.092 123 L CA 0.814 55.691 54.840 0.062 0.000 0.831 123 L CB 0.942 42.924 42.059 -0.128 0.000 1.159 123 L HN 0.928 nan 8.230 nan 0.000 0.442 124 T N 1.005 115.665 114.554 0.178 0.000 3.401 124 T HA 0.189 4.540 4.350 0.003 0.000 0.225 124 T C 0.470 175.282 174.700 0.187 0.000 0.961 124 T CA 0.007 62.227 62.100 0.199 0.000 1.429 124 T CB -0.333 68.644 68.868 0.182 0.000 1.213 124 T HN 0.583 nan 8.240 nan 0.000 0.440 125 E N 0.369 120.650 120.200 0.135 0.000 2.191 125 E HA 0.491 4.842 4.350 0.003 0.000 0.278 125 E C -0.784 175.879 176.600 0.105 0.000 0.972 125 E CA -0.572 55.896 56.400 0.113 0.000 0.804 125 E CB 1.218 30.956 29.700 0.063 0.000 1.110 125 E HN 0.392 nan 8.360 nan 0.000 0.394 126 M N 1.752 121.425 119.600 0.122 0.000 2.283 126 M HA 0.102 4.583 4.480 0.003 0.000 0.314 126 M C 1.252 177.613 176.300 0.102 0.000 1.153 126 M CA -0.144 55.254 55.300 0.164 0.000 1.084 126 M CB 1.405 34.206 32.600 0.336 0.000 1.468 126 M HN 0.668 nan 8.290 nan 0.000 0.474 127 S N -1.034 114.759 115.700 0.156 0.000 2.501 127 S HA 0.008 4.480 4.470 0.003 0.000 0.220 127 S C 0.591 175.236 174.600 0.076 0.000 0.997 127 S CA -0.165 58.088 58.200 0.088 0.000 0.919 127 S CB -0.417 62.832 63.200 0.081 0.000 0.778 127 S HN 0.770 nan 8.310 nan 0.000 0.523 128 H N 0.895 119.972 119.070 0.011 0.000 2.544 128 H HA 0.441 4.999 4.556 0.003 0.000 0.365 128 H C -2.319 173.006 175.328 -0.006 0.000 1.268 128 H CA -1.874 54.177 56.048 0.004 0.000 1.400 128 H CB -0.523 29.246 29.762 0.011 0.000 1.538 128 H HN -0.094 nan 8.280 nan 0.000 0.597 129 P HA -0.104 nan 4.420 nan 0.000 0.216 129 P C 1.714 178.856 177.300 -0.265 0.000 1.153 129 P CA 2.379 65.385 63.100 -0.156 0.000 0.858 129 P CB -0.402 31.269 31.700 -0.049 0.000 0.789 130 G N -0.174 108.458 108.800 -0.280 0.000 2.498 130 G HA2 -0.214 3.748 3.960 0.003 0.000 0.219 130 G HA3 -0.214 3.748 3.960 0.003 0.000 0.219 130 G C 1.556 176.250 174.900 -0.343 0.000 1.119 130 G CA 0.703 45.681 45.100 -0.204 0.000 0.766 130 G HN 0.342 nan 8.290 nan 0.000 0.552 131 A N 0.770 123.170 122.820 -0.701 0.000 2.070 131 A HA -0.001 4.320 4.320 0.003 0.000 0.220 131 A C 2.060 179.514 177.584 -0.218 0.000 1.159 131 A CA 1.597 53.409 52.037 -0.375 0.000 0.656 131 A CB -0.258 18.538 19.000 -0.339 0.000 0.800 131 A HN 0.486 nan 8.150 nan 0.000 0.453 132 E N -0.709 119.351 120.200 -0.233 0.000 2.347 132 E HA -0.100 4.251 4.350 0.003 0.000 0.196 132 E C 1.850 178.311 176.600 -0.232 0.000 1.008 132 E CA 0.836 57.128 56.400 -0.179 0.000 0.852 132 E CB -0.211 29.396 29.700 -0.155 0.000 0.783 132 E HN 0.703 nan 8.360 nan 0.000 0.505 133 M N -0.824 118.563 119.600 -0.355 0.000 2.099 133 M HA -0.078 4.404 4.480 0.003 0.000 0.262 133 M C 1.158 176.937 176.300 -0.869 0.000 1.067 133 M CA 1.771 56.655 55.300 -0.695 0.000 1.124 133 M CB 0.067 32.091 32.600 -0.961 0.000 1.353 133 M HN 0.127 nan 8.290 nan 0.000 0.410 134 F N -2.064 117.860 119.950 -0.044 0.000 2.671 134 F HA 0.247 4.776 4.527 0.003 0.000 0.303 134 F C 1.814 177.644 175.800 0.049 0.000 0.935 134 F CA -0.322 57.679 58.000 0.001 0.000 1.136 134 F CB 0.054 39.007 39.000 -0.078 0.000 0.929 134 F HN -0.132 nan 8.300 nan 0.000 0.659 135 I N 0.627 121.242 120.570 0.076 0.000 2.252 135 I HA -0.257 3.915 4.170 0.003 0.000 0.245 135 I C 2.568 178.789 176.117 0.173 0.000 1.102 135 I CA 1.445 62.817 61.300 0.120 0.000 1.385 135 I CB -0.362 37.656 38.000 0.029 0.000 1.064 135 I HN 0.230 nan 8.210 nan 0.000 0.414 136 Q N 1.079 120.919 119.800 0.068 0.000 2.112 136 Q HA -0.212 4.130 4.340 0.003 0.000 0.206 136 Q C 2.189 178.232 176.000 0.073 0.000 0.987 136 Q CA 2.062 57.893 55.803 0.046 0.000 0.858 136 Q CB -0.352 28.377 28.738 -0.015 0.000 0.905 136 Q HN 0.567 nan 8.270 nan 0.000 0.420 137 G N -0.534 108.319 108.800 0.090 0.000 2.470 137 G HA2 -0.118 3.843 3.960 0.003 0.000 0.220 137 G HA3 -0.118 3.843 3.960 0.003 0.000 0.220 137 G C 1.135 176.105 174.900 0.115 0.000 1.121 137 G CA 0.718 45.872 45.100 0.091 0.000 0.766 137 G HN 0.468 nan 8.290 nan 0.000 0.553 138 A N -0.014 122.917 122.820 0.184 0.000 2.343 138 A HA 0.706 5.027 4.320 0.003 0.000 0.223 138 A C 2.428 180.095 177.584 0.138 0.000 1.214 138 A CA 1.165 53.294 52.037 0.154 0.000 0.900 138 A CB -0.054 19.067 19.000 0.201 0.000 0.942 138 A HN 0.467 nan 8.150 nan 0.000 0.507 139 A N 0.775 123.683 122.820 0.147 0.000 1.933 139 A HA -0.184 4.138 4.320 0.003 0.000 0.218 139 A C 1.659 179.290 177.584 0.079 0.000 1.175 139 A CA 1.983 54.096 52.037 0.127 0.000 0.628 139 A CB -0.460 18.603 19.000 0.105 0.000 0.814 139 A HN 0.393 nan 8.150 nan 0.000 0.444 140 D N -0.267 120.161 120.400 0.047 0.000 2.117 140 D HA -0.118 4.524 4.640 0.003 0.000 0.197 140 D C 1.944 178.260 176.300 0.026 0.000 0.987 140 D CA 1.503 55.516 54.000 0.020 0.000 0.829 140 D CB -0.361 40.442 40.800 0.005 0.000 0.961 140 D HN 0.665 nan 8.370 nan 0.000 0.460 141 E N -0.005 120.215 120.200 0.033 0.000 2.106 141 E HA -0.078 4.274 4.350 0.003 0.000 0.192 141 E C 2.275 178.899 176.600 0.041 0.000 0.984 141 E CA 0.367 56.782 56.400 0.025 0.000 0.806 141 E CB 0.016 29.723 29.700 0.010 0.000 0.750 141 E HN 0.301 nan 8.360 nan 0.000 0.458 142 I N 1.056 121.665 120.570 0.066 0.000 2.226 142 I HA -0.267 3.905 4.170 0.003 0.000 0.245 142 I C 2.492 178.686 176.117 0.128 0.000 1.100 142 I CA 0.876 62.234 61.300 0.098 0.000 1.374 142 I CB -0.246 37.845 38.000 0.151 0.000 1.057 142 I HN 0.100 nan 8.210 nan 0.000 0.413 143 A N 0.770 123.658 122.820 0.113 0.000 1.902 143 A HA -0.190 4.132 4.320 0.003 0.000 0.217 143 A C 2.397 180.032 177.584 0.086 0.000 1.181 143 A CA 1.369 53.471 52.037 0.109 0.000 0.623 143 A CB -0.524 18.472 19.000 -0.007 0.000 0.818 143 A HN 0.294 nan 8.150 nan 0.000 0.443 144 R N -1.250 119.278 120.500 0.046 0.000 2.096 144 R HA -0.098 4.244 4.340 0.003 0.000 0.235 144 R C 2.328 178.664 176.300 0.061 0.000 1.127 144 R CA 1.524 57.645 56.100 0.036 0.000 0.968 144 R CB -0.413 29.898 30.300 0.018 0.000 0.861 144 R HN 0.714 nan 8.270 nan 0.000 0.440 145 M N 0.169 119.810 119.600 0.068 0.000 2.117 145 M HA -0.111 4.371 4.480 0.003 0.000 0.262 145 M C 2.029 178.386 176.300 0.094 0.000 1.065 145 M CA 2.143 57.482 55.300 0.065 0.000 1.114 145 M CB -0.361 32.272 32.600 0.054 0.000 1.361 145 M HN 0.222 nan 8.290 nan 0.000 0.408 146 G N -0.163 108.731 108.800 0.157 0.000 2.446 146 G HA2 -0.188 3.773 3.960 0.003 0.000 0.217 146 G HA3 -0.188 3.773 3.960 0.003 0.000 0.217 146 G C 1.333 176.359 174.900 0.210 0.000 1.168 146 G CA 1.115 46.337 45.100 0.204 0.000 0.771 146 G HN 0.407 nan 8.290 nan 0.000 0.551 147 V N 1.441 121.482 119.914 0.212 0.000 2.332 147 V HA -0.169 3.953 4.120 0.003 0.000 0.248 147 V C 2.557 178.704 176.094 0.089 0.000 1.055 147 V CA 2.203 64.591 62.300 0.148 0.000 1.038 147 V CB -0.429 31.438 31.823 0.073 0.000 0.651 147 V HN 0.283 nan 8.190 nan 0.000 0.450 148 D N 0.037 120.478 120.400 0.068 0.000 2.178 148 D HA -0.102 4.539 4.640 0.003 0.000 0.201 148 D C 1.918 178.242 176.300 0.040 0.000 0.980 148 D CA 1.139 55.165 54.000 0.044 0.000 0.842 148 D CB -0.140 40.681 40.800 0.035 0.000 0.948 148 D HN 0.372 nan 8.370 nan 0.000 0.472 149 L N -0.776 120.476 121.223 0.048 0.000 2.554 149 L HA 0.159 4.500 4.340 0.003 0.000 0.226 149 L C 1.483 178.369 176.870 0.026 0.000 1.137 149 L CA 0.446 55.306 54.840 0.033 0.000 0.863 149 L CB -0.009 42.068 42.059 0.030 0.000 0.985 149 L HN 0.116 nan 8.230 nan 0.000 0.451 150 G N 0.009 108.833 108.800 0.040 0.000 2.141 150 G HA2 -0.238 3.723 3.960 0.003 0.000 0.242 150 G HA3 -0.238 3.723 3.960 0.003 0.000 0.242 150 G C 0.244 175.151 174.900 0.012 0.000 0.982 150 G CA -0.038 45.080 45.100 0.029 0.000 0.662 150 G HN 0.073 nan 8.290 nan 0.000 0.527 151 V N 0.861 120.778 119.914 0.005 0.000 2.673 151 V HA 0.285 4.406 4.120 0.003 0.000 0.303 151 V C 1.276 177.332 176.094 -0.064 0.000 1.046 151 V CA 0.700 62.929 62.300 -0.119 0.000 1.126 151 V CB 1.455 33.109 31.823 -0.281 0.000 0.934 151 V HN 0.258 nan 8.190 nan 0.000 0.487 152 K N 2.397 122.709 120.400 -0.147 0.000 2.402 152 K HA 0.291 4.613 4.320 0.003 0.000 0.204 152 K C -0.096 176.478 176.600 -0.043 0.000 1.056 152 K CA 0.023 56.311 56.287 0.001 0.000 1.069 152 K CB 0.466 32.953 32.500 -0.022 0.000 0.888 152 K HN 0.578 nan 8.250 nan 0.000 0.546 153 N N 0.518 118.978 118.700 -0.400 0.000 2.296 153 N HA 0.318 5.060 4.740 0.003 0.000 0.294 153 N C -1.173 173.997 175.510 -0.567 0.000 1.033 153 N CA -0.338 52.405 53.050 -0.511 0.000 0.839 153 N CB 1.554 39.271 38.487 -1.283 0.000 1.395 153 N HN -0.136 nan 8.380 nan 0.000 0.479 154 Y N -0.464 119.832 120.300 -0.006 0.000 2.581 154 Y HA 0.553 5.105 4.550 0.003 0.000 0.345 154 Y C -0.207 175.801 175.900 0.180 0.000 1.036 154 Y CA -0.881 57.278 58.100 0.100 0.000 1.042 154 Y CB 1.813 40.300 38.460 0.045 0.000 1.289 154 Y HN 0.078 nan 8.280 nan 0.000 0.471 155 V N 1.179 121.270 119.914 0.295 0.000 2.588 155 V HA 0.935 5.057 4.120 0.003 0.000 0.304 155 V C -0.155 176.019 176.094 0.134 0.000 1.042 155 V CA -0.587 61.817 62.300 0.174 0.000 0.877 155 V CB 1.540 33.427 31.823 0.107 0.000 0.996 155 V HN 0.939 nan 8.190 nan 0.000 0.425 156 G N 3.704 112.555 108.800 0.086 0.000 2.672 156 G HA2 0.767 4.729 3.960 0.003 0.000 0.292 156 G HA3 0.767 4.729 3.960 0.003 0.000 0.292 156 G C -3.295 171.631 174.900 0.042 0.000 1.375 156 G CA -1.505 43.633 45.100 0.063 0.000 0.890 156 G HN 0.491 nan 8.290 nan 0.000 0.476 157 P HA 0.150 nan 4.420 nan 0.000 0.282 157 P C 0.741 178.055 177.300 0.022 0.000 1.274 157 P CA 0.041 63.157 63.100 0.026 0.000 0.770 157 P CB 1.963 33.674 31.700 0.018 0.000 0.867 158 S N 3.297 119.014 115.700 0.028 0.000 2.402 158 S HA -0.113 4.358 4.470 0.003 0.000 0.229 158 S C 1.669 176.285 174.600 0.026 0.000 1.021 158 S CA 2.036 60.256 58.200 0.033 0.000 0.974 158 S CB -1.057 62.158 63.200 0.025 0.000 0.800 158 S HN 0.613 nan 8.310 nan 0.000 0.484 159 T N -0.490 114.074 114.554 0.017 0.000 3.051 159 T HA 0.108 4.459 4.350 0.003 0.000 0.269 159 T C 0.798 175.496 174.700 -0.003 0.000 1.127 159 T CA 0.365 62.470 62.100 0.007 0.000 1.107 159 T CB -0.303 68.567 68.868 0.004 0.000 0.898 159 T HN 0.375 nan 8.240 nan 0.000 0.517 160 R N 1.002 121.497 120.500 -0.008 0.000 2.639 160 R HA 0.273 4.615 4.340 0.003 0.000 0.273 160 R C -2.600 173.674 176.300 -0.043 0.000 1.732 160 R CA -1.697 54.388 56.100 -0.026 0.000 1.586 160 R CB 1.399 31.675 30.300 -0.040 0.000 1.263 160 R HN 0.148 nan 8.270 nan 0.000 0.615 161 P HA -0.243 nan 4.420 nan 0.000 0.219 161 P C 1.296 178.451 177.300 -0.242 0.000 1.146 161 P CA 1.092 64.174 63.100 -0.031 0.000 0.808 161 P CB 0.340 32.121 31.700 0.136 0.000 0.779 162 E N -0.003 120.100 120.200 -0.162 0.000 2.150 162 E HA -0.173 4.179 4.350 0.003 0.000 0.193 162 E C 1.693 178.156 176.600 -0.228 0.000 0.985 162 E CA 1.164 57.442 56.400 -0.203 0.000 0.814 162 E CB -0.623 29.015 29.700 -0.104 0.000 0.752 162 E HN 0.162 nan 8.360 nan 0.000 0.466 163 R N 0.248 120.649 120.500 -0.166 0.000 2.093 163 R HA 0.066 4.408 4.340 0.003 0.000 0.224 163 R C 2.455 178.650 176.300 -0.175 0.000 1.101 163 R CA 0.484 56.503 56.100 -0.135 0.000 0.979 163 R CB -0.918 29.335 30.300 -0.077 0.000 0.877 163 R HN 0.226 nan 8.270 nan 0.000 0.441 164 L N 0.954 122.049 121.223 -0.212 0.000 2.083 164 L HA -0.081 4.260 4.340 0.003 0.000 0.209 164 L C 2.404 179.035 176.870 -0.398 0.000 1.083 164 L CA 1.626 56.341 54.840 -0.208 0.000 0.752 164 L CB -0.665 41.331 42.059 -0.105 0.000 0.899 164 L HN 0.085 nan 8.230 nan 0.000 0.433 165 S N -0.859 114.367 115.700 -0.790 0.000 2.355 165 S HA -0.238 4.233 4.470 0.003 0.000 0.222 165 S C 2.276 176.664 174.600 -0.354 0.000 1.031 165 S CA 1.318 58.967 58.200 -0.918 0.000 0.993 165 S CB -0.285 62.262 63.200 -1.088 0.000 0.859 165 S HN 0.468 nan 8.310 nan 0.000 0.453 166 R N 0.882 121.223 120.500 -0.265 0.000 2.096 166 R HA 0.033 4.374 4.340 0.003 0.000 0.235 166 R C 2.149 178.373 176.300 -0.126 0.000 1.127 166 R CA 1.600 57.609 56.100 -0.152 0.000 0.968 166 R CB -1.111 29.119 30.300 -0.118 0.000 0.861 166 R HN 0.491 nan 8.270 nan 0.000 0.440 167 L N 0.468 121.611 121.223 -0.134 0.000 2.056 167 L HA -0.012 4.330 4.340 0.003 0.000 0.207 167 L C 2.262 179.046 176.870 -0.143 0.000 1.078 167 L CA 1.990 56.757 54.840 -0.121 0.000 0.749 167 L CB -0.701 41.303 42.059 -0.091 0.000 0.901 167 L HN 0.158 nan 8.230 nan 0.000 0.433 168 R N 0.351 120.786 120.500 -0.109 0.000 2.096 168 R HA -0.211 4.130 4.340 0.003 0.000 0.235 168 R C 2.250 178.513 176.300 -0.061 0.000 1.127 168 R CA 2.012 58.077 56.100 -0.060 0.000 0.968 168 R CB -0.727 29.604 30.300 0.051 0.000 0.861 168 R HN 0.674 nan 8.270 nan 0.000 0.440 169 E N -0.237 119.924 120.200 -0.065 0.000 2.077 169 E HA -0.177 4.175 4.350 0.003 0.000 0.193 169 E C 1.835 178.397 176.600 -0.063 0.000 0.989 169 E CA 1.669 58.040 56.400 -0.049 0.000 0.800 169 E CB -0.119 29.549 29.700 -0.052 0.000 0.746 169 E HN 0.489 nan 8.360 nan 0.000 0.452 170 I N 1.395 121.910 120.570 -0.092 0.000 2.233 170 I HA -0.205 3.966 4.170 0.003 0.000 0.243 170 I C 2.546 178.584 176.117 -0.132 0.000 1.093 170 I CA 0.888 62.129 61.300 -0.098 0.000 1.380 170 I CB -0.256 37.683 38.000 -0.102 0.000 1.067 170 I HN 0.290 nan 8.210 nan 0.000 0.413 171 I N -0.977 119.460 120.570 -0.223 0.000 3.111 171 I HA 0.306 4.478 4.170 0.003 0.000 0.272 171 I C 1.060 177.101 176.117 -0.126 0.000 1.268 171 I CA 0.403 61.531 61.300 -0.287 0.000 1.467 171 I CB -0.864 36.725 38.000 -0.686 0.000 1.087 171 I HN 0.247 nan 8.210 nan 0.000 0.467 172 G N 1.722 110.476 108.800 -0.076 0.000 2.795 172 G HA2 -0.211 3.751 3.960 0.003 0.000 0.664 172 G HA3 -0.211 3.751 3.960 0.003 0.000 0.664 172 G C 0.047 174.947 174.900 0.001 0.000 1.381 172 G CA 0.013 45.099 45.100 -0.023 0.000 0.853 172 G HN 0.320 nan 8.290 nan 0.000 0.545 173 Q N 0.075 119.888 119.800 0.022 0.000 2.378 173 Q HA -0.003 4.339 4.340 0.003 0.000 0.205 173 Q C 2.108 178.143 176.000 0.057 0.000 0.954 173 Q CA 1.904 57.731 55.803 0.040 0.000 0.901 173 Q CB -0.056 28.704 28.738 0.036 0.000 0.981 173 Q HN 0.845 nan 8.270 nan 0.000 0.483 174 D N -0.166 120.266 120.400 0.053 0.000 2.277 174 D HA -0.022 4.619 4.640 0.003 0.000 0.208 174 D C 0.422 176.782 176.300 0.100 0.000 0.962 174 D CA 0.172 54.211 54.000 0.065 0.000 0.865 174 D CB -0.150 40.677 40.800 0.046 0.000 0.939 174 D HN -0.200 nan 8.370 nan 0.000 0.510 175 S N -0.302 115.465 115.700 0.111 0.000 2.585 175 S HA 0.285 4.757 4.470 0.003 0.000 0.273 175 S C -0.454 174.294 174.600 0.246 0.000 1.339 175 S CA -0.651 57.660 58.200 0.184 0.000 1.028 175 S CB 0.460 63.770 63.200 0.184 0.000 0.906 175 S HN 0.230 nan 8.310 nan 0.000 0.528 176 F N 2.761 122.767 119.950 0.094 0.000 2.420 176 F HA 0.636 5.165 4.527 0.002 0.000 0.342 176 F C -0.768 175.133 175.800 0.169 0.000 1.113 176 F CA -1.217 56.837 58.000 0.090 0.000 1.059 176 F CB 0.799 39.813 39.000 0.023 0.000 1.128 176 F HN 0.326 nan 8.300 nan 0.000 0.475 177 L N 8.754 129.807 121.223 -0.283 0.000 2.376 177 L HA 0.622 4.964 4.340 0.003 0.000 0.275 177 L C -1.126 175.561 176.870 -0.305 0.000 0.987 177 L CA -0.683 54.074 54.840 -0.138 0.000 0.828 177 L CB 1.354 43.401 42.059 -0.019 0.000 1.249 177 L HN 0.589 nan 8.230 nan 0.000 0.409 178 I N 0.897 121.387 120.570 -0.133 0.000 2.797 178 I HA 0.844 5.016 4.170 0.003 0.000 0.307 178 I C -0.677 175.421 176.117 -0.031 0.000 1.033 178 I CA -0.585 60.636 61.300 -0.132 0.000 1.071 178 I CB 2.221 40.154 38.000 -0.112 0.000 1.255 178 I HN 0.622 nan 8.210 nan 0.000 0.445 179 S N 5.131 120.812 115.700 -0.031 0.000 2.736 179 S HA 0.630 5.102 4.470 0.003 0.000 0.285 179 S C -2.864 171.735 174.600 -0.002 0.000 1.163 179 S CA -1.007 57.192 58.200 -0.000 0.000 1.025 179 S CB 1.772 64.981 63.200 0.016 0.000 1.030 179 S HN 0.660 nan 8.310 nan 0.000 0.486 180 P HA 0.616 nan 4.420 nan 0.000 0.283 180 P C 0.500 177.810 177.300 0.017 0.000 1.278 180 P CA 0.034 63.137 63.100 0.005 0.000 0.834 180 P CB 1.302 33.004 31.700 0.004 0.000 1.150 181 G N -1.135 107.674 108.800 0.014 0.000 2.168 181 G HA2 -0.135 3.826 3.960 0.003 0.000 0.197 181 G HA3 -0.135 3.826 3.960 0.003 0.000 0.197 181 G C -0.317 174.585 174.900 0.005 0.000 0.997 181 G CA -0.272 44.837 45.100 0.016 0.000 0.658 181 G HN 0.476 nan 8.290 nan 0.000 0.513 182 V N 0.919 120.831 119.914 -0.003 0.000 2.498 182 V HA 0.657 4.778 4.120 0.003 0.000 0.279 182 V C 1.558 177.636 176.094 -0.025 0.000 1.048 182 V CA 1.322 63.616 62.300 -0.010 0.000 0.967 182 V CB 0.547 32.363 31.823 -0.011 0.000 0.988 182 V HN 1.951 nan 8.190 nan 0.000 0.473 183 G N 4.917 113.700 108.800 -0.027 0.000 3.226 183 G HA2 -0.205 3.756 3.960 0.003 0.000 0.270 183 G HA3 -0.205 3.756 3.960 0.003 0.000 0.270 183 G C 1.161 176.036 174.900 -0.041 0.000 1.592 183 G CA 0.337 45.412 45.100 -0.041 0.000 1.055 183 G HN 1.338 nan 8.290 nan 0.000 0.582 184 A N -0.096 122.690 122.820 -0.057 0.000 1.917 184 A HA -0.066 4.256 4.320 0.003 0.000 0.219 184 A C 2.223 179.791 177.584 -0.027 0.000 1.182 184 A CA 2.645 54.651 52.037 -0.052 0.000 0.633 184 A CB -0.586 18.368 19.000 -0.076 0.000 0.819 184 A HN 0.778 nan 8.150 nan 0.000 0.448 185 Q N -2.196 117.594 119.800 -0.016 0.000 2.451 185 Q HA 0.261 4.602 4.340 0.003 0.000 0.206 185 Q C 1.248 177.248 176.000 0.000 0.000 0.947 185 Q CA 0.461 56.265 55.803 0.002 0.000 0.937 185 Q CB 0.183 28.931 28.738 0.017 0.000 1.025 185 Q HN 0.913 nan 8.270 nan 0.000 0.511 186 G N 0.037 108.833 108.800 -0.007 0.000 2.218 186 G HA2 -0.202 3.760 3.960 0.003 0.000 0.216 186 G HA3 -0.202 3.760 3.960 0.003 0.000 0.216 186 G C 0.407 175.305 174.900 -0.003 0.000 0.994 186 G CA -0.477 44.619 45.100 -0.006 0.000 0.637 186 G HN 0.513 nan 8.290 nan 0.000 0.505 187 G N 0.016 108.816 108.800 0.000 0.000 2.544 187 G HA2 0.451 4.412 3.960 0.003 0.000 0.242 187 G HA3 0.451 4.412 3.960 0.003 0.000 0.242 187 G C -0.548 174.353 174.900 0.002 0.000 1.247 187 G CA 0.683 45.787 45.100 0.006 0.000 0.840 187 G HN 0.421 nan 8.290 nan 0.000 0.578 188 D N 1.088 121.493 120.400 0.008 0.000 2.217 188 D HA 0.423 5.064 4.640 0.003 0.000 0.243 188 D C -1.432 174.870 176.300 0.002 0.000 1.054 188 D CA -1.852 52.149 54.000 0.002 0.000 0.838 188 D CB 2.280 43.083 40.800 0.006 0.000 1.162 188 D HN 0.008 nan 8.370 nan 0.000 0.472 189 P HA -0.061 nan 4.420 nan 0.000 0.213 189 P C 1.316 178.609 177.300 -0.013 0.000 1.170 189 P CA 1.388 64.482 63.100 -0.010 0.000 0.902 189 P CB 0.095 31.784 31.700 -0.017 0.000 0.789 190 G N 0.068 108.857 108.800 -0.018 0.000 2.459 190 G HA2 -0.258 3.704 3.960 0.003 0.000 0.217 190 G HA3 -0.258 3.704 3.960 0.003 0.000 0.217 190 G C 1.526 176.402 174.900 -0.040 0.000 1.183 190 G CA 0.747 45.830 45.100 -0.030 0.000 0.776 190 G HN 0.207 nan 8.290 nan 0.000 0.552 191 E N 0.323 120.513 120.200 -0.017 0.000 2.110 191 E HA -0.092 4.259 4.350 0.003 0.000 0.193 191 E C 2.786 179.402 176.600 0.027 0.000 0.988 191 E CA 1.405 57.804 56.400 -0.001 0.000 0.804 191 E CB -0.678 29.048 29.700 0.045 0.000 0.745 191 E HN 0.360 nan 8.360 nan 0.000 0.458 192 T N 1.781 116.362 114.554 0.045 0.000 2.788 192 T HA -0.064 4.288 4.350 0.003 0.000 0.268 192 T C 1.967 176.691 174.700 0.041 0.000 1.044 192 T CA 0.639 62.791 62.100 0.087 0.000 1.139 192 T CB -0.147 68.752 68.868 0.053 0.000 0.867 192 T HN 0.105 nan 8.240 nan 0.000 0.454 193 L N 0.608 121.815 121.223 -0.027 0.000 2.622 193 L HA 0.069 4.410 4.340 0.003 0.000 0.233 193 L C 2.506 179.282 176.870 -0.157 0.000 1.156 193 L CA 0.562 55.366 54.840 -0.059 0.000 0.866 193 L CB -0.380 41.654 42.059 -0.042 0.000 0.980 193 L HN 0.166 nan 8.230 nan 0.000 0.448 194 R N -0.761 119.551 120.500 -0.314 0.000 2.189 194 R HA -0.055 4.287 4.340 0.003 0.000 0.218 194 R C 1.401 177.212 176.300 -0.815 0.000 1.074 194 R CA 1.285 57.000 56.100 -0.642 0.000 0.991 194 R CB 0.022 29.717 30.300 -1.009 0.000 0.883 194 R HN 0.322 nan 8.270 nan 0.000 0.457 195 F N -0.914 119.028 119.950 -0.014 0.000 2.619 195 F HA 0.365 4.894 4.527 0.002 0.000 0.281 195 F C 0.960 176.743 175.800 -0.029 0.000 1.065 195 F CA -0.602 57.386 58.000 -0.020 0.000 1.304 195 F CB 0.148 39.135 39.000 -0.022 0.000 1.059 195 F HN -0.147 nan 8.300 nan 0.000 0.648 196 A N 0.540 123.431 122.820 0.120 0.000 2.293 196 A HA 0.272 4.594 4.320 0.003 0.000 0.302 196 A C 0.626 178.192 177.584 -0.029 0.000 1.119 196 A CA -0.366 51.686 52.037 0.024 0.000 0.823 196 A CB 0.259 19.264 19.000 0.009 0.000 1.097 196 A HN 0.232 nan 8.150 nan 0.000 0.491 197 D N 0.224 120.560 120.400 -0.107 0.000 2.234 197 D HA 0.230 4.871 4.640 0.003 0.000 0.205 197 D C 0.629 176.907 176.300 -0.036 0.000 0.962 197 D CA 1.714 55.680 54.000 -0.058 0.000 0.855 197 D CB 0.291 41.058 40.800 -0.055 0.000 0.951 197 D HN 0.662 nan 8.370 nan 0.000 0.500 198 A N 0.603 123.349 122.820 -0.124 0.000 2.572 198 A HA 0.596 4.917 4.320 0.003 0.000 0.295 198 A C -0.864 176.695 177.584 -0.042 0.000 1.072 198 A CA -0.808 51.211 52.037 -0.031 0.000 0.691 198 A CB 1.285 20.308 19.000 0.039 0.000 1.291 198 A HN 0.105 nan 8.150 nan 0.000 0.404 199 I N -0.668 119.897 120.570 -0.008 0.000 2.460 199 I HA 0.721 4.893 4.170 0.003 0.000 0.298 199 I C -0.770 175.343 176.117 -0.007 0.000 0.989 199 I CA -0.800 60.495 61.300 -0.009 0.000 1.173 199 I CB 1.506 39.505 38.000 -0.003 0.000 1.338 199 I HN 0.468 nan 8.210 nan 0.000 0.456 200 I N 5.528 126.090 120.570 -0.013 0.000 2.353 200 I HA 0.448 4.619 4.170 0.003 0.000 0.293 200 I C -0.611 175.503 176.117 -0.004 0.000 0.992 200 I CA -0.766 60.527 61.300 -0.012 0.000 1.268 200 I CB 1.824 39.808 38.000 -0.026 0.000 1.387 200 I HN 0.356 nan 8.210 nan 0.000 0.478 201 V N 5.582 125.498 119.914 0.004 0.000 2.577 201 V HA 0.538 4.660 4.120 0.003 0.000 0.303 201 V C 0.449 176.552 176.094 0.014 0.000 1.042 201 V CA -0.315 61.980 62.300 -0.007 0.000 0.872 201 V CB 1.391 33.202 31.823 -0.020 0.000 0.998 201 V HN 0.968 nan 8.190 nan 0.000 0.423 202 G N 3.127 111.919 108.800 -0.014 0.000 2.508 202 G HA2 0.123 4.085 3.960 0.003 0.000 0.217 202 G HA3 0.123 4.085 3.960 0.003 0.000 0.217 202 G C 1.080 175.708 174.900 -0.452 0.000 2.004 202 G CA -0.117 44.997 45.100 0.023 0.000 0.750 202 G HN 0.540 nan 8.290 nan 0.000 0.730 203 R N 0.605 120.668 120.500 -0.728 0.000 2.103 203 R HA -0.081 4.260 4.340 0.003 0.000 0.242 203 R C 2.839 178.839 176.300 -0.500 0.000 1.142 203 R CA 1.661 57.188 56.100 -0.956 0.000 0.960 203 R CB -0.438 29.561 30.300 -0.502 0.000 0.858 203 R HN 0.299 nan 8.270 nan 0.000 0.439 204 S N 0.297 115.831 115.700 -0.277 0.000 2.420 204 S HA -0.111 4.360 4.470 0.003 0.000 0.237 204 S C 1.778 176.293 174.600 -0.141 0.000 1.023 204 S CA 1.074 59.175 58.200 -0.166 0.000 0.991 204 S CB -0.079 63.055 63.200 -0.110 0.000 0.792 204 S HN 0.257 nan 8.310 nan 0.000 0.488 205 I N -0.324 120.157 120.570 -0.149 0.000 2.899 205 I HA -0.014 4.157 4.170 0.003 0.000 0.257 205 I C 2.065 178.174 176.117 -0.014 0.000 1.115 205 I CA 0.523 61.784 61.300 -0.064 0.000 1.451 205 I CB -0.292 37.702 38.000 -0.010 0.000 1.251 205 I HN 0.370 nan 8.210 nan 0.000 0.456 206 Y N 0.786 121.084 120.300 -0.004 0.000 2.571 206 Y HA 0.155 4.706 4.550 0.003 0.000 0.294 206 Y C 1.616 177.519 175.900 0.006 0.000 1.141 206 Y CA 0.718 58.820 58.100 0.005 0.000 1.308 206 Y CB -0.841 37.627 38.460 0.013 0.000 1.002 206 Y HN 0.048 nan 8.280 nan 0.000 0.551 207 L N 0.574 121.758 121.223 -0.065 0.000 2.640 207 L HA 0.468 4.809 4.340 0.003 0.000 0.230 207 L C 1.245 178.109 176.870 -0.010 0.000 1.123 207 L CA -0.194 54.648 54.840 0.003 0.000 0.900 207 L CB -0.261 41.747 42.059 -0.086 0.000 1.146 207 L HN 0.263 nan 8.230 nan 0.000 0.484 208 A N -0.013 122.794 122.820 -0.023 0.000 2.386 208 A HA 0.047 4.369 4.320 0.003 0.000 0.248 208 A C 0.762 178.349 177.584 0.005 0.000 1.082 208 A CA -0.266 51.760 52.037 -0.019 0.000 0.789 208 A CB 0.295 19.276 19.000 -0.032 0.000 1.025 208 A HN 0.136 nan 8.150 nan 0.000 0.490 209 D N 0.125 120.525 120.400 0.000 0.000 2.178 209 D HA -0.083 4.558 4.640 0.003 0.000 0.201 209 D C 0.180 176.487 176.300 0.012 0.000 0.980 209 D CA 1.540 55.545 54.000 0.009 0.000 0.842 209 D CB 0.118 40.920 40.800 0.004 0.000 0.948 209 D HN 0.506 nan 8.370 nan 0.000 0.472 210 N N -0.570 118.133 118.700 0.004 0.000 2.664 210 N HA 0.146 4.887 4.740 0.003 0.000 0.257 210 N C -2.275 173.236 175.510 0.001 0.000 1.108 210 N CA -1.736 51.319 53.050 0.008 0.000 0.822 210 N CB 1.846 40.335 38.487 0.002 0.000 1.199 210 N HN -0.267 nan 8.380 nan 0.000 0.529 211 P HA -0.079 nan 4.420 nan 0.000 0.216 211 P C 1.016 178.314 177.300 -0.004 0.000 1.150 211 P CA 1.274 64.382 63.100 0.014 0.000 0.837 211 P CB 0.379 32.106 31.700 0.046 0.000 0.786 212 A N -0.119 122.717 122.820 0.028 0.000 1.902 212 A HA -0.114 4.207 4.320 0.003 0.000 0.217 212 A C 2.303 179.824 177.584 -0.104 0.000 1.181 212 A CA 2.068 54.136 52.037 0.052 0.000 0.623 212 A CB -1.554 17.547 19.000 0.169 0.000 0.818 212 A HN 0.201 nan 8.150 nan 0.000 0.443 213 A N -0.279 122.503 122.820 -0.063 0.000 1.930 213 A HA 0.237 4.558 4.320 0.003 0.000 0.217 213 A C 2.472 179.975 177.584 -0.134 0.000 1.175 213 A CA 1.835 53.816 52.037 -0.093 0.000 0.627 213 A CB -0.895 18.080 19.000 -0.042 0.000 0.815 213 A HN 0.985 nan 8.150 nan 0.000 0.443 214 A N -0.008 122.747 122.820 -0.107 0.000 1.902 214 A HA 0.174 4.496 4.320 0.003 0.000 0.217 214 A C 2.500 179.991 177.584 -0.155 0.000 1.181 214 A CA 2.027 54.000 52.037 -0.106 0.000 0.623 214 A CB -0.998 17.957 19.000 -0.076 0.000 0.818 214 A HN 1.006 nan 8.150 nan 0.000 0.443 215 A N -0.148 122.548 122.820 -0.207 0.000 1.902 215 A HA 0.175 4.497 4.320 0.003 0.000 0.217 215 A C 2.504 179.817 177.584 -0.453 0.000 1.181 215 A CA 2.058 53.931 52.037 -0.274 0.000 0.623 215 A CB -1.011 17.842 19.000 -0.244 0.000 0.818 215 A HN 1.048 nan 8.150 nan 0.000 0.443 216 A N -0.444 121.971 122.820 -0.676 0.000 1.902 216 A HA 0.111 4.432 4.320 0.003 0.000 0.217 216 A C 2.410 179.837 177.584 -0.261 0.000 1.181 216 A CA 1.942 53.607 52.037 -0.620 0.000 0.623 216 A CB -1.385 17.318 19.000 -0.496 0.000 0.818 216 A HN 0.733 nan 8.150 nan 0.000 0.443 217 G N -0.088 108.597 108.800 -0.192 0.000 2.422 217 G HA2 -0.176 3.785 3.960 0.003 0.000 0.218 217 G HA3 -0.176 3.785 3.960 0.003 0.000 0.218 217 G C 1.519 176.363 174.900 -0.093 0.000 1.146 217 G CA 1.126 46.159 45.100 -0.112 0.000 0.769 217 G HN 0.478 nan 8.290 nan 0.000 0.547 218 I N 0.836 121.342 120.570 -0.107 0.000 2.202 218 I HA -0.122 4.050 4.170 0.003 0.000 0.242 218 I C 2.500 178.581 176.117 -0.058 0.000 1.091 218 I CA 0.485 61.741 61.300 -0.074 0.000 1.368 218 I CB -0.100 37.858 38.000 -0.070 0.000 1.058 218 I HN 0.061 nan 8.210 nan 0.000 0.410 219 I N 0.509 121.034 120.570 -0.075 0.000 2.264 219 I HA -0.245 3.926 4.170 0.003 0.000 0.248 219 I C 2.526 178.632 176.117 -0.018 0.000 1.111 219 I CA 1.496 62.778 61.300 -0.029 0.000 1.382 219 I CB -1.347 36.649 38.000 -0.007 0.000 1.060 219 I HN 0.296 nan 8.210 nan 0.000 0.418 220 E N 0.830 121.010 120.200 -0.034 0.000 2.118 220 E HA -0.139 4.212 4.350 0.003 0.000 0.195 220 E C 2.394 178.983 176.600 -0.018 0.000 0.992 220 E CA 1.210 57.598 56.400 -0.020 0.000 0.804 220 E CB -0.187 29.497 29.700 -0.028 0.000 0.741 220 E HN 0.405 nan 8.360 nan 0.000 0.458 221 S N 0.746 116.431 115.700 -0.025 0.000 2.368 221 S HA -0.056 4.416 4.470 0.003 0.000 0.224 221 S C 2.154 176.744 174.600 -0.017 0.000 1.029 221 S CA 0.647 58.834 58.200 -0.021 0.000 0.988 221 S CB -0.158 63.027 63.200 -0.026 0.000 0.838 221 S HN 0.200 nan 8.310 nan 0.000 0.462 222 I N 1.596 122.158 120.570 -0.014 0.000 2.099 222 I HA -0.261 3.910 4.170 0.003 0.000 0.239 222 I C 2.384 178.499 176.117 -0.003 0.000 1.066 222 I CA 1.372 62.668 61.300 -0.007 0.000 1.324 222 I CB -0.377 37.624 38.000 0.002 0.000 1.037 222 I HN 0.233 nan 8.210 nan 0.000 0.401 223 K N 0.546 120.949 120.400 0.004 0.000 2.113 223 K HA -0.224 4.097 4.320 0.003 0.000 0.208 223 K C 1.557 178.157 176.600 0.000 0.000 1.047 223 K CA 1.649 57.941 56.287 0.008 0.000 0.928 223 K CB -0.274 32.234 32.500 0.014 0.000 0.716 223 K HN 0.338 nan 8.250 nan 0.000 0.446 224 D N 0.759 121.156 120.400 -0.005 0.000 2.309 224 D HA -0.055 4.586 4.640 0.003 0.000 0.212 224 D C 0.934 177.227 176.300 -0.012 0.000 0.968 224 D CA 0.768 54.763 54.000 -0.008 0.000 0.882 224 D CB -0.051 40.743 40.800 -0.011 0.000 0.918 224 D HN 0.163 nan 8.370 nan 0.000 0.503 225 L N 0.000 121.214 121.223 -0.015 0.000 2.949 225 L HA 0.000 4.342 4.340 0.003 0.000 0.249 225 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 225 L CB 0.000 42.041 42.059 -0.031 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502