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 1nvm_1_A DATA FIRST_RESID 2 DATA SEQUENCE TFNPSKKLYI SDVTLRDGSH AIRHQYTLDD VRAIARALDK AKVDSIEVAH DATA SEQUENCE GDGLQGSSFN YGFGRHTDLE YIEAVAGEIS HAQIATLLLP GIGSVHDLKN DATA SEQUENCE AYQAGARVVR VATHCTEADV SKQHIEYARN LGMDTVGFLM MSHMIPAEKL DATA SEQUENCE AEQGKLMESY GATCIYMADS GGAMSMNDIR DRMRAFKAVL KPETQVGMHA DATA SEQUENCE HHNLSLGVAN SIVAVEEGCD RVDASLAGMG AGAGNAPLEV FIAVAERLGW DATA SEQUENCE NHGTDLYTLM DAADDIVRPL QDRPVRVDRE TLGLGYAGVY SSFLRHAEIA DATA SEQUENCE AAKYNLKTLD ILVELGHRRM VGGQEDMIVD VALDLLAAHK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.516 174.700 -0.306 0.000 1.109 2 T CA 0.000 61.989 62.100 -0.184 0.000 1.349 2 T CB 0.000 68.805 68.868 -0.105 0.000 0.612 3 F N 3.389 123.339 119.950 0.001 0.000 2.371 3 F HA 0.588 5.115 4.527 0.001 0.000 0.363 3 F C 0.758 176.558 175.800 0.000 0.000 1.122 3 F CA -0.448 57.553 58.000 0.002 0.000 1.129 3 F CB 0.899 39.900 39.000 0.002 0.000 1.173 3 F HN 0.423 nan 8.300 nan 0.000 0.489 4 N N 2.645 121.422 118.700 0.128 0.000 2.329 4 N HA 0.521 5.262 4.740 0.001 0.000 0.282 4 N C -2.740 172.807 175.510 0.062 0.000 1.198 4 N CA -1.616 51.480 53.050 0.076 0.000 0.790 4 N CB 0.829 39.334 38.487 0.029 0.000 1.579 4 N HN 0.186 nan 8.380 nan 0.000 0.475 5 P HA 0.126 nan 4.420 nan 0.000 0.266 5 P C -0.464 176.849 177.300 0.022 0.000 1.195 5 P CA -0.414 62.707 63.100 0.035 0.000 0.768 5 P CB 0.293 32.009 31.700 0.026 0.000 0.838 6 S N 1.175 116.888 115.700 0.021 0.000 2.585 6 S HA 0.144 4.615 4.470 0.001 0.000 0.273 6 S C 0.162 174.760 174.600 -0.004 0.000 1.339 6 S CA -0.837 57.369 58.200 0.009 0.000 1.028 6 S CB 0.694 63.907 63.200 0.020 0.000 0.906 6 S HN 0.522 nan 8.310 nan 0.000 0.528 7 K N 0.774 121.158 120.400 -0.026 0.000 2.379 7 K HA 0.138 4.459 4.320 0.001 0.000 0.284 7 K C -0.357 176.232 176.600 -0.017 0.000 1.044 7 K CA -0.455 55.812 56.287 -0.034 0.000 0.974 7 K CB 0.363 32.817 32.500 -0.077 0.000 0.962 7 K HN 0.553 nan 8.250 nan 0.000 0.474 8 K N 5.431 125.836 120.400 0.008 0.000 2.284 8 K HA 0.137 4.457 4.320 0.001 0.000 0.287 8 K C -0.943 175.695 176.600 0.063 0.000 1.081 8 K CA -0.525 55.781 56.287 0.033 0.000 0.910 8 K CB 0.323 32.844 32.500 0.036 0.000 1.088 8 K HN 0.484 nan 8.250 nan 0.000 0.478 9 L N 5.159 126.436 121.223 0.090 0.000 2.426 9 L HA 0.204 4.545 4.340 0.001 0.000 0.271 9 L C -0.919 176.068 176.870 0.195 0.000 1.169 9 L CA 0.132 55.055 54.840 0.138 0.000 0.836 9 L CB 0.065 42.251 42.059 0.210 0.000 1.112 9 L HN 0.655 nan 8.230 nan 0.000 0.465 10 Y N 5.296 125.636 120.300 0.066 0.000 2.341 10 Y HA 0.458 5.008 4.550 0.001 0.000 0.340 10 Y C -0.426 175.531 175.900 0.095 0.000 0.997 10 Y CA -0.824 57.321 58.100 0.075 0.000 1.149 10 Y CB 0.560 39.048 38.460 0.047 0.000 1.171 10 Y HN 0.324 nan 8.280 nan 0.000 0.494 11 I N 5.877 126.508 120.570 0.102 0.000 2.328 11 I HA 0.158 4.329 4.170 0.001 0.000 0.287 11 I C -0.115 176.066 176.117 0.107 0.000 1.012 11 I CA -0.359 61.024 61.300 0.139 0.000 1.195 11 I CB 0.961 39.036 38.000 0.125 0.000 1.350 11 I HN 0.566 nan 8.210 nan 0.000 0.464 12 S N 6.378 122.213 115.700 0.225 0.000 2.461 12 S HA 0.198 4.668 4.470 0.001 0.000 0.322 12 S C -0.310 174.367 174.600 0.128 0.000 1.063 12 S CA -0.674 57.673 58.200 0.245 0.000 1.120 12 S CB 0.338 63.781 63.200 0.404 0.000 0.968 12 S HN 0.625 nan 8.310 nan 0.000 0.467 13 D N 3.537 123.983 120.400 0.076 0.000 2.256 13 D HA 0.189 4.830 4.640 0.001 0.000 0.250 13 D C 0.791 177.112 176.300 0.034 0.000 1.093 13 D CA -0.390 53.633 54.000 0.039 0.000 0.882 13 D CB 1.584 42.395 40.800 0.019 0.000 1.185 13 D HN 0.488 nan 8.370 nan 0.000 0.437 14 V N 1.139 121.070 119.914 0.028 0.000 3.070 14 V HA 0.152 4.272 4.120 0.001 0.000 0.345 14 V C 1.363 177.476 176.094 0.032 0.000 1.403 14 V CA -0.254 62.068 62.300 0.038 0.000 1.155 14 V CB -0.051 31.828 31.823 0.094 0.000 1.140 14 V HN 0.497 nan 8.190 nan 0.000 0.505 15 T N 1.821 116.383 114.554 0.014 0.000 2.759 15 T HA 0.019 4.370 4.350 0.001 0.000 0.269 15 T C 1.431 176.155 174.700 0.041 0.000 1.042 15 T CA 2.076 64.195 62.100 0.032 0.000 1.140 15 T CB -0.279 68.590 68.868 0.001 0.000 0.864 15 T HN 0.530 nan 8.240 nan 0.000 0.455 16 L N 0.071 121.256 121.223 -0.062 0.000 2.629 16 L HA 0.321 4.661 4.340 0.001 0.000 0.230 16 L C 2.235 179.075 176.870 -0.049 0.000 1.151 16 L CA -0.027 54.720 54.840 -0.154 0.000 0.924 16 L CB -0.047 41.839 42.059 -0.289 0.000 1.137 16 L HN 0.020 nan 8.230 nan 0.000 0.457 17 R N -0.195 120.306 120.500 0.003 0.000 3.199 17 R HA 0.012 4.353 4.340 0.001 0.000 0.158 17 R C 1.340 177.629 176.300 -0.019 0.000 1.302 17 R CA 0.450 56.539 56.100 -0.018 0.000 1.139 17 R CB -0.354 29.927 30.300 -0.032 0.000 1.304 17 R HN 0.013 nan 8.270 nan 0.000 0.483 18 D N 0.363 120.800 120.400 0.062 0.000 2.149 18 D HA -0.084 4.557 4.640 0.001 0.000 0.198 18 D C 1.490 177.874 176.300 0.140 0.000 0.990 18 D CA 1.607 55.709 54.000 0.170 0.000 0.839 18 D CB -0.253 40.709 40.800 0.270 0.000 0.948 18 D HN 0.521 nan 8.370 nan 0.000 0.460 19 G N -0.209 108.657 108.800 0.110 0.000 2.470 19 G HA2 -0.223 3.737 3.960 0.001 0.000 0.220 19 G HA3 -0.223 3.737 3.960 0.001 0.000 0.220 19 G C 1.666 176.567 174.900 0.001 0.000 1.121 19 G CA 0.990 46.154 45.100 0.107 0.000 0.766 19 G HN 0.302 nan 8.290 nan 0.000 0.553 20 S N -0.116 115.575 115.700 -0.014 0.000 2.383 20 S HA -0.166 4.304 4.470 0.001 0.000 0.229 20 S C 2.186 176.507 174.600 -0.464 0.000 1.030 20 S CA 1.270 59.340 58.200 -0.217 0.000 1.002 20 S CB -0.424 62.743 63.200 -0.055 0.000 0.829 20 S HN 0.586 nan 8.310 nan 0.000 0.467 21 H N 0.926 119.867 119.070 -0.215 0.000 2.352 21 H HA -0.001 4.556 4.556 0.001 0.000 0.299 21 H C 2.476 177.638 175.328 -0.277 0.000 1.097 21 H CA 1.419 57.314 56.048 -0.255 0.000 1.311 21 H CB -0.887 28.870 29.762 -0.008 0.000 1.377 21 H HN 0.545 nan 8.280 nan 0.000 0.504 22 A N 0.690 123.473 122.820 -0.063 0.000 2.015 22 A HA -0.065 4.255 4.320 0.001 0.000 0.219 22 A C 2.260 179.732 177.584 -0.187 0.000 1.163 22 A CA 0.954 52.935 52.037 -0.093 0.000 0.646 22 A CB -0.451 18.518 19.000 -0.051 0.000 0.806 22 A HN 0.409 nan 8.150 nan 0.000 0.448 23 I N -1.607 118.771 120.570 -0.319 0.000 3.914 23 I HA 0.188 4.358 4.170 0.001 0.000 0.333 23 I C 0.033 175.947 176.117 -0.338 0.000 1.449 23 I CA -0.268 60.827 61.300 -0.342 0.000 1.135 23 I CB -0.203 37.469 38.000 -0.547 0.000 1.073 23 I HN 0.310 nan 8.210 nan 0.000 0.401 24 R N 1.659 121.909 120.500 -0.417 0.000 3.416 24 R HA -0.220 4.120 4.340 0.001 0.000 0.263 24 R C -0.245 175.840 176.300 -0.359 0.000 1.053 24 R CA 0.856 56.701 56.100 -0.425 0.000 0.705 24 R CB -2.458 27.754 30.300 -0.147 0.000 1.124 24 R HN 0.628 nan 8.270 nan 0.000 0.444 25 H N -2.307 116.686 119.070 -0.128 0.000 2.791 25 H HA -0.162 4.395 4.556 0.001 0.000 0.302 25 H C 0.118 175.474 175.328 0.047 0.000 1.198 25 H CA 1.125 57.126 56.048 -0.078 0.000 1.145 25 H CB -0.995 28.759 29.762 -0.014 0.000 1.385 25 H HN 0.503 nan 8.280 nan 0.000 0.409 26 Q N -0.331 119.453 119.800 -0.026 0.000 2.189 26 Q HA 0.126 4.467 4.340 0.001 0.000 0.221 26 Q C 0.120 176.188 176.000 0.114 0.000 0.848 26 Q CA -0.216 55.626 55.803 0.065 0.000 1.007 26 Q CB 0.126 28.871 28.738 0.012 0.000 1.116 26 Q HN 0.382 nan 8.270 nan 0.000 0.481 27 Y N 1.831 122.207 120.300 0.126 0.000 2.702 27 Y HA -0.042 4.508 4.550 0.001 0.000 0.336 27 Y C 1.664 177.771 175.900 0.344 0.000 1.235 27 Y CA 0.261 58.437 58.100 0.127 0.000 1.492 27 Y CB 0.303 38.723 38.460 -0.067 0.000 1.308 27 Y HN -0.016 nan 8.280 nan 0.000 0.589 28 T N -0.275 114.546 114.554 0.444 0.000 2.824 28 T HA 0.336 4.687 4.350 0.001 0.000 0.277 28 T C 1.186 176.079 174.700 0.322 0.000 0.975 28 T CA -0.784 61.553 62.100 0.395 0.000 0.966 28 T CB 0.643 69.657 68.868 0.244 0.000 1.054 28 T HN 0.609 nan 8.240 nan 0.000 0.533 29 L N -0.017 121.283 121.223 0.128 0.000 2.141 29 L HA -0.017 4.323 4.340 0.001 0.000 0.209 29 L C 2.392 179.284 176.870 0.036 0.000 1.094 29 L CA 1.156 55.999 54.840 0.005 0.000 0.763 29 L CB -0.620 41.326 42.059 -0.189 0.000 0.908 29 L HN 0.656 nan 8.230 nan 0.000 0.437 30 D N 0.167 120.598 120.400 0.051 0.000 2.117 30 D HA -0.169 4.471 4.640 0.001 0.000 0.197 30 D C 1.788 178.111 176.300 0.038 0.000 0.987 30 D CA 1.080 55.103 54.000 0.039 0.000 0.829 30 D CB -0.137 40.691 40.800 0.046 0.000 0.961 30 D HN 0.262 nan 8.370 nan 0.000 0.460 31 D N 0.142 120.586 120.400 0.074 0.000 2.092 31 D HA -0.142 4.498 4.640 0.001 0.000 0.193 31 D C 2.360 178.619 176.300 -0.068 0.000 0.994 31 D CA 1.487 55.518 54.000 0.052 0.000 0.828 31 D CB -0.524 40.384 40.800 0.179 0.000 0.963 31 D HN 0.264 nan 8.370 nan 0.000 0.450 32 V N -0.516 119.338 119.914 -0.100 0.000 2.515 32 V HA -0.146 3.975 4.120 0.001 0.000 0.250 32 V C 2.210 178.244 176.094 -0.100 0.000 1.058 32 V CA 1.316 63.499 62.300 -0.194 0.000 1.064 32 V CB -0.557 31.168 31.823 -0.164 0.000 0.675 32 V HN -0.001 nan 8.190 nan 0.000 0.461 33 R N 0.822 121.297 120.500 -0.042 0.000 2.075 33 R HA 0.059 4.399 4.340 0.001 0.000 0.232 33 R C 2.588 178.869 176.300 -0.031 0.000 1.126 33 R CA 1.541 57.623 56.100 -0.030 0.000 0.963 33 R CB -0.682 29.609 30.300 -0.015 0.000 0.858 33 R HN 0.635 nan 8.270 nan 0.000 0.435 34 A N 1.085 123.888 122.820 -0.027 0.000 1.898 34 A HA -0.121 4.199 4.320 0.001 0.000 0.216 34 A C 2.125 179.691 177.584 -0.031 0.000 1.181 34 A CA 1.145 53.171 52.037 -0.018 0.000 0.620 34 A CB -0.416 18.582 19.000 -0.003 0.000 0.819 34 A HN 0.163 nan 8.150 nan 0.000 0.442 35 I N -0.227 120.307 120.570 -0.060 0.000 2.179 35 I HA -0.260 3.910 4.170 0.001 0.000 0.242 35 I C 2.980 179.059 176.117 -0.063 0.000 1.088 35 I CA 1.080 62.336 61.300 -0.073 0.000 1.357 35 I CB -0.357 37.559 38.000 -0.141 0.000 1.051 35 I HN 0.344 nan 8.210 nan 0.000 0.409 36 A N 0.821 123.598 122.820 -0.072 0.000 1.933 36 A HA -0.214 4.106 4.320 0.001 0.000 0.218 36 A C 2.382 179.950 177.584 -0.026 0.000 1.175 36 A CA 1.532 53.539 52.037 -0.049 0.000 0.628 36 A CB -0.592 18.380 19.000 -0.048 0.000 0.814 36 A HN 0.315 nan 8.150 nan 0.000 0.444 37 R N -0.547 119.939 120.500 -0.022 0.000 2.091 37 R HA -0.114 4.226 4.340 0.001 0.000 0.238 37 R C 2.499 178.794 176.300 -0.009 0.000 1.136 37 R CA 1.319 57.412 56.100 -0.012 0.000 0.959 37 R CB -0.484 29.810 30.300 -0.010 0.000 0.856 37 R HN 0.522 nan 8.270 nan 0.000 0.437 38 A N 1.107 123.921 122.820 -0.011 0.000 1.877 38 A HA -0.126 4.194 4.320 0.001 0.000 0.216 38 A C 2.183 179.763 177.584 -0.006 0.000 1.186 38 A CA 1.157 53.191 52.037 -0.006 0.000 0.620 38 A CB -0.538 18.460 19.000 -0.004 0.000 0.822 38 A HN 0.177 nan 8.150 nan 0.000 0.443 39 L N -0.737 120.480 121.223 -0.009 0.000 2.046 39 L HA -0.204 4.136 4.340 0.001 0.000 0.208 39 L C 2.389 179.261 176.870 0.002 0.000 1.077 39 L CA 1.816 56.654 54.840 -0.003 0.000 0.747 39 L CB -0.533 41.522 42.059 -0.007 0.000 0.896 39 L HN 0.446 nan 8.230 nan 0.000 0.432 40 D N 0.117 120.521 120.400 0.006 0.000 2.117 40 D HA -0.227 4.414 4.640 0.001 0.000 0.198 40 D C 2.209 178.500 176.300 -0.015 0.000 0.982 40 D CA 1.119 55.133 54.000 0.023 0.000 0.828 40 D CB 0.106 40.923 40.800 0.027 0.000 0.967 40 D HN 0.072 nan 8.370 nan 0.000 0.464 41 K N -0.180 120.208 120.400 -0.020 0.000 2.103 41 K HA -0.102 4.218 4.320 0.001 0.000 0.207 41 K C 1.849 178.414 176.600 -0.059 0.000 1.048 41 K CA 1.298 57.564 56.287 -0.036 0.000 0.930 41 K CB -0.184 32.306 32.500 -0.016 0.000 0.716 41 K HN 0.128 nan 8.250 nan 0.000 0.444 42 A N 0.943 123.738 122.820 -0.040 0.000 2.168 42 A HA -0.042 4.279 4.320 0.001 0.000 0.215 42 A C 0.224 177.765 177.584 -0.071 0.000 1.152 42 A CA 1.103 53.120 52.037 -0.034 0.000 0.716 42 A CB -0.242 18.756 19.000 -0.004 0.000 0.794 42 A HN 0.474 nan 8.150 nan 0.000 0.465 43 K N -1.167 119.148 120.400 -0.141 0.000 3.218 43 K HA -0.121 4.200 4.320 0.001 0.000 0.276 43 K C 0.152 176.728 176.600 -0.041 0.000 1.173 43 K CA 0.447 56.552 56.287 -0.303 0.000 0.812 43 K CB -2.706 29.509 32.500 -0.474 0.000 1.275 43 K HN 0.809 nan 8.250 nan 0.000 0.504 44 V N -2.381 117.550 119.914 0.028 0.000 3.237 44 V HA 0.051 4.171 4.120 0.001 0.000 0.305 44 V C 1.424 177.543 176.094 0.041 0.000 1.096 44 V CA 0.110 62.432 62.300 0.038 0.000 1.130 44 V CB 0.984 32.823 31.823 0.026 0.000 1.048 44 V HN 0.179 nan 8.190 nan 0.000 0.484 45 D N 0.848 121.167 120.400 -0.136 0.000 2.213 45 D HA 0.069 4.709 4.640 0.001 0.000 0.205 45 D C 0.877 177.027 176.300 -0.250 0.000 0.961 45 D CA 1.613 55.393 54.000 -0.366 0.000 0.853 45 D CB 0.596 40.729 40.800 -1.112 0.000 0.967 45 D HN 0.869 nan 8.370 nan 0.000 0.496 46 S N -0.304 115.334 115.700 -0.104 0.000 2.550 46 S HA 0.570 5.041 4.470 0.001 0.000 0.270 46 S C -1.069 173.553 174.600 0.037 0.000 1.145 46 S CA -0.907 57.306 58.200 0.021 0.000 0.852 46 S CB 1.786 65.081 63.200 0.159 0.000 1.119 46 S HN 0.013 nan 8.310 nan 0.000 0.465 47 I N 1.626 122.211 120.570 0.025 0.000 2.411 47 I HA 0.390 4.561 4.170 0.001 0.000 0.284 47 I C -0.043 176.074 176.117 -0.000 0.000 1.012 47 I CA -0.290 61.013 61.300 0.006 0.000 1.119 47 I CB 1.630 39.623 38.000 -0.012 0.000 1.261 47 I HN 0.767 nan 8.210 nan 0.000 0.448 48 E N 6.020 126.218 120.200 -0.002 0.000 2.259 48 E HA 0.498 4.849 4.350 0.001 0.000 0.281 48 E C -1.392 175.187 176.600 -0.035 0.000 1.027 48 E CA -0.440 55.950 56.400 -0.018 0.000 0.838 48 E CB 1.391 31.075 29.700 -0.026 0.000 1.066 48 E HN 0.342 nan 8.360 nan 0.000 0.401 49 V N 3.090 122.987 119.914 -0.029 0.000 2.569 49 V HA 0.819 4.940 4.120 0.001 0.000 0.301 49 V C -0.446 175.652 176.094 0.007 0.000 1.044 49 V CA -0.290 61.993 62.300 -0.029 0.000 0.874 49 V CB 0.988 32.805 31.823 -0.011 0.000 1.002 49 V HN 0.878 nan 8.190 nan 0.000 0.424 50 A N 2.782 125.610 122.820 0.013 0.000 2.452 50 A HA 0.537 4.857 4.320 0.001 0.000 0.294 50 A C -0.951 176.685 177.584 0.088 0.000 1.010 50 A CA -0.678 51.405 52.037 0.076 0.000 0.613 50 A CB 0.628 19.657 19.000 0.048 0.000 1.363 50 A HN 0.940 nan 8.150 nan 0.000 0.463 51 H N 0.077 119.169 119.070 0.036 0.000 2.836 51 H HA 0.207 4.763 4.556 0.001 0.000 0.368 51 H C 1.620 176.894 175.328 -0.090 0.000 1.164 51 H CA 1.501 57.545 56.048 -0.006 0.000 1.425 51 H CB 1.148 30.867 29.762 -0.072 0.000 1.414 51 H HN 0.959 nan 8.280 nan 0.000 0.614 52 G N 2.614 111.129 108.800 -0.473 0.000 2.442 52 G HA2 -0.262 3.699 3.960 0.001 0.000 0.219 52 G HA3 -0.262 3.699 3.960 0.001 0.000 0.219 52 G C 0.843 175.671 174.900 -0.119 0.000 1.141 52 G CA 0.953 45.671 45.100 -0.636 0.000 0.763 52 G HN 0.682 nan 8.290 nan 0.000 0.554 53 D N 0.101 120.632 120.400 0.218 0.000 2.352 53 D HA 0.424 5.064 4.640 0.001 0.000 0.236 53 D C 1.271 177.590 176.300 0.031 0.000 1.148 53 D CA 0.899 54.956 54.000 0.094 0.000 0.844 53 D CB 0.170 40.837 40.800 -0.223 0.000 0.933 53 D HN 0.504 nan 8.370 nan 0.000 0.507 54 G N 0.180 109.012 108.800 0.053 0.000 2.698 54 G HA2 -0.251 3.710 3.960 0.001 0.000 0.225 54 G HA3 -0.251 3.710 3.960 0.001 0.000 0.225 54 G C -0.344 174.573 174.900 0.027 0.000 1.345 54 G CA -1.044 44.056 45.100 0.001 0.000 0.871 54 G HN 0.198 nan 8.290 nan 0.000 0.540 55 L N 0.779 122.009 121.223 0.010 0.000 2.540 55 L HA 0.143 4.484 4.340 0.001 0.000 0.276 55 L C 1.404 178.278 176.870 0.006 0.000 1.212 55 L CA 0.668 55.523 54.840 0.025 0.000 0.893 55 L CB 0.432 42.505 42.059 0.024 0.000 1.138 55 L HN 0.755 nan 8.230 nan 0.000 0.491 56 Q N 1.590 121.393 119.800 0.004 0.000 2.494 56 Q HA -0.198 4.143 4.340 0.001 0.000 0.266 56 Q C 1.229 177.174 176.000 -0.092 0.000 1.053 56 Q CA 0.974 56.765 55.803 -0.020 0.000 1.029 56 Q CB -1.840 26.906 28.738 0.013 0.000 1.423 56 Q HN 1.068 nan 8.270 nan 0.000 0.516 57 G N 0.102 108.777 108.800 -0.208 0.000 2.484 57 G HA2 -0.071 3.889 3.960 0.001 0.000 0.218 57 G HA3 -0.071 3.889 3.960 0.001 0.000 0.218 57 G C 0.588 174.962 174.900 -0.876 0.000 1.130 57 G CA 0.596 45.441 45.100 -0.424 0.000 0.784 57 G HN 0.348 nan 8.290 nan 0.000 0.543 58 S N 0.618 115.853 115.700 -0.776 0.000 2.546 58 S HA 0.415 4.886 4.470 0.001 0.000 0.290 58 S C 0.307 174.752 174.600 -0.259 0.000 1.262 58 S CA 0.516 58.473 58.200 -0.405 0.000 1.083 58 S CB -0.032 63.178 63.200 0.017 0.000 0.859 58 S HN 0.959 nan 8.310 nan 0.000 0.495 59 S N 4.359 119.746 115.700 -0.521 0.000 2.643 59 S HA 0.425 4.896 4.470 0.001 0.000 0.266 59 S C 0.010 173.859 174.600 -1.251 0.000 1.130 59 S CA -0.791 56.981 58.200 -0.712 0.000 0.817 59 S CB -0.092 62.864 63.200 -0.407 0.000 1.107 59 S HN 0.416 nan 8.310 nan 0.000 0.471 60 F N 1.784 121.207 119.950 -0.878 0.000 2.186 60 F HA 0.092 4.619 4.527 0.001 0.000 0.299 60 F C 2.469 177.993 175.800 -0.461 0.000 1.090 60 F CA 1.569 59.214 58.000 -0.592 0.000 1.307 60 F CB -0.758 38.128 39.000 -0.190 0.000 1.019 60 F HN 0.710 nan 8.300 nan 0.000 0.489 61 N N -0.585 117.892 118.700 -0.371 0.000 2.069 61 N HA -0.225 4.516 4.740 0.001 0.000 0.191 61 N C 1.284 176.413 175.510 -0.634 0.000 1.031 61 N CA 1.746 54.424 53.050 -0.619 0.000 0.852 61 N CB -0.321 37.548 38.487 -1.030 0.000 1.018 61 N HN 0.208 nan 8.380 nan 0.000 0.423 62 Y N -1.124 119.108 120.300 -0.113 0.000 2.444 62 Y HA 0.470 5.020 4.550 0.001 0.000 0.249 62 Y C 1.079 177.198 175.900 0.365 0.000 1.134 62 Y CA -0.000 58.156 58.100 0.093 0.000 1.261 62 Y CB 0.101 38.687 38.460 0.209 0.000 1.143 62 Y HN 0.055 nan 8.280 nan 0.000 0.523 63 G N 0.215 109.140 108.800 0.209 0.000 2.911 63 G HA2 -0.132 3.828 3.960 0.001 0.000 0.686 63 G HA3 -0.132 3.828 3.960 0.001 0.000 0.686 63 G C -0.910 174.037 174.900 0.079 0.000 1.136 63 G CA -1.358 43.886 45.100 0.240 0.000 0.764 63 G HN -0.015 nan 8.290 nan 0.000 0.626 64 F N 1.112 121.183 119.950 0.203 0.000 2.389 64 F HA 0.581 5.109 4.527 0.001 0.000 0.337 64 F C 1.512 177.443 175.800 0.218 0.000 1.112 64 F CA 0.739 58.810 58.000 0.119 0.000 1.192 64 F CB 1.250 40.243 39.000 -0.011 0.000 1.185 64 F HN 0.713 nan 8.300 nan 0.000 0.552 65 G N 1.366 110.418 108.800 0.420 0.000 2.476 65 G HA2 0.235 4.196 3.960 0.001 0.000 0.269 65 G HA3 0.235 4.196 3.960 0.001 0.000 0.269 65 G C 0.723 175.772 174.900 0.249 0.000 1.195 65 G CA -0.618 44.727 45.100 0.409 0.000 0.843 65 G HN 0.788 nan 8.290 nan 0.000 0.545 66 R N -0.416 120.220 120.500 0.228 0.000 2.115 66 R HA -0.016 4.324 4.340 0.001 0.000 0.230 66 R C 0.278 176.321 176.300 -0.429 0.000 1.111 66 R CA 0.918 56.991 56.100 -0.044 0.000 0.976 66 R CB -0.043 30.283 30.300 0.044 0.000 0.870 66 R HN 0.681 nan 8.270 nan 0.000 0.445 67 H N -1.327 117.734 119.070 -0.016 0.000 2.908 67 H HA 0.191 4.747 4.556 0.001 0.000 0.350 67 H C -0.416 174.783 175.328 -0.215 0.000 1.217 67 H CA -0.229 55.635 56.048 -0.306 0.000 1.168 67 H CB 1.634 30.918 29.762 -0.797 0.000 1.891 67 H HN 0.099 nan 8.280 nan 0.000 0.566 68 T N -1.491 113.026 114.554 -0.061 0.000 2.849 68 T HA 0.048 4.398 4.350 0.001 0.000 0.284 68 T C 0.823 175.572 174.700 0.083 0.000 1.004 68 T CA -0.668 61.453 62.100 0.036 0.000 1.021 68 T CB 0.829 69.713 68.868 0.027 0.000 1.013 68 T HN 0.362 nan 8.240 nan 0.000 0.527 69 D N 0.557 121.071 120.400 0.189 0.000 2.123 69 D HA -0.097 4.543 4.640 0.001 0.000 0.196 69 D C 2.128 178.520 176.300 0.155 0.000 0.992 69 D CA 1.154 55.301 54.000 0.246 0.000 0.833 69 D CB -0.221 40.677 40.800 0.165 0.000 0.954 69 D HN 0.508 nan 8.370 nan 0.000 0.455 70 L N 0.774 122.042 121.223 0.075 0.000 2.083 70 L HA -0.161 4.180 4.340 0.001 0.000 0.209 70 L C 2.369 179.246 176.870 0.012 0.000 1.083 70 L CA 1.123 55.986 54.840 0.039 0.000 0.752 70 L CB -0.433 41.636 42.059 0.018 0.000 0.899 70 L HN 0.000 nan 8.230 nan 0.000 0.433 71 E N -0.696 119.482 120.200 -0.036 0.000 2.077 71 E HA -0.218 4.133 4.350 0.001 0.000 0.193 71 E C 2.128 178.673 176.600 -0.092 0.000 0.989 71 E CA 1.294 57.626 56.400 -0.113 0.000 0.800 71 E CB -0.110 29.465 29.700 -0.208 0.000 0.746 71 E HN 0.418 nan 8.360 nan 0.000 0.452 72 Y N 0.568 120.878 120.300 0.017 0.000 2.200 72 Y HA -0.144 4.407 4.550 0.001 0.000 0.290 72 Y C 2.092 177.977 175.900 -0.025 0.000 1.137 72 Y CA 0.714 58.811 58.100 -0.005 0.000 1.163 72 Y CB -0.323 38.163 38.460 0.043 0.000 0.988 72 Y HN 0.034 nan 8.280 nan 0.000 0.518 73 I N -0.103 120.557 120.570 0.149 0.000 2.179 73 I HA -0.300 3.870 4.170 0.001 0.000 0.242 73 I C 2.165 178.296 176.117 0.024 0.000 1.088 73 I CA 1.613 62.952 61.300 0.065 0.000 1.357 73 I CB -0.387 37.642 38.000 0.048 0.000 1.051 73 I HN 0.236 nan 8.210 nan 0.000 0.409 74 E N 0.800 121.007 120.200 0.012 0.000 2.110 74 E HA -0.223 4.127 4.350 0.001 0.000 0.193 74 E C 2.324 178.915 176.600 -0.014 0.000 0.988 74 E CA 1.267 57.660 56.400 -0.011 0.000 0.804 74 E CB -0.190 29.497 29.700 -0.021 0.000 0.745 74 E HN 0.528 nan 8.360 nan 0.000 0.458 75 A N 0.812 123.626 122.820 -0.009 0.000 1.877 75 A HA -0.158 4.162 4.320 0.001 0.000 0.216 75 A C 2.497 180.076 177.584 -0.008 0.000 1.186 75 A CA 1.279 53.307 52.037 -0.014 0.000 0.620 75 A CB -0.701 18.292 19.000 -0.012 0.000 0.822 75 A HN 0.127 nan 8.150 nan 0.000 0.443 76 V N -0.101 119.815 119.914 0.002 0.000 2.343 76 V HA -0.237 3.884 4.120 0.001 0.000 0.247 76 V C 3.044 179.128 176.094 -0.016 0.000 1.051 76 V CA 1.852 64.144 62.300 -0.013 0.000 1.036 76 V CB -1.216 30.597 31.823 -0.017 0.000 0.654 76 V HN 0.620 nan 8.190 nan 0.000 0.451 77 A N 0.578 123.387 122.820 -0.017 0.000 1.978 77 A HA -0.121 4.199 4.320 0.001 0.000 0.220 77 A C 2.325 179.896 177.584 -0.022 0.000 1.170 77 A CA 1.858 53.880 52.037 -0.025 0.000 0.636 77 A CB -1.044 17.936 19.000 -0.033 0.000 0.810 77 A HN 0.561 nan 8.150 nan 0.000 0.448 78 G N -1.228 107.560 108.800 -0.020 0.000 2.598 78 G HA2 0.003 3.964 3.960 0.001 0.000 0.215 78 G HA3 0.003 3.964 3.960 0.001 0.000 0.215 78 G C 1.150 176.042 174.900 -0.014 0.000 1.131 78 G CA 0.770 45.859 45.100 -0.017 0.000 0.785 78 G HN 0.489 nan 8.290 nan 0.000 0.539 79 E N -0.287 119.905 120.200 -0.013 0.000 2.473 79 E HA 0.176 4.526 4.350 0.001 0.000 0.204 79 E C 1.165 177.762 176.600 -0.005 0.000 0.994 79 E CA -0.158 56.236 56.400 -0.010 0.000 0.945 79 E CB 0.636 30.328 29.700 -0.013 0.000 0.990 79 E HN 0.675 nan 8.360 nan 0.000 0.493 80 I N -1.681 118.886 120.570 -0.004 0.000 2.750 80 I HA 0.461 4.632 4.170 0.001 0.000 0.308 80 I C 0.741 176.864 176.117 0.010 0.000 1.016 80 I CA -0.663 60.641 61.300 0.006 0.000 1.098 80 I CB 2.155 40.158 38.000 0.005 0.000 1.279 80 I HN -0.199 nan 8.210 nan 0.000 0.454 81 S N 0.048 115.767 115.700 0.032 0.000 2.733 81 S HA 0.092 4.562 4.470 0.001 0.000 0.270 81 S C 1.019 175.655 174.600 0.059 0.000 1.062 81 S CA -0.301 57.917 58.200 0.031 0.000 1.256 81 S CB -0.449 62.767 63.200 0.027 0.000 1.187 81 S HN 0.933 nan 8.310 nan 0.000 0.666 82 H N 1.637 120.694 119.070 -0.021 0.000 2.367 82 H HA 0.557 5.114 4.556 0.001 0.000 0.304 82 H C 0.996 176.305 175.328 -0.033 0.000 1.023 82 H CA 0.829 56.862 56.048 -0.025 0.000 1.342 82 H CB 0.196 29.943 29.762 -0.025 0.000 1.486 82 H HN 0.496 nan 8.280 nan 0.000 0.596 83 A N 1.672 124.524 122.820 0.053 0.000 2.386 83 A HA 0.221 4.541 4.320 0.001 0.000 0.248 83 A C 0.074 177.626 177.584 -0.054 0.000 1.082 83 A CA -0.197 51.828 52.037 -0.019 0.000 0.789 83 A CB 0.396 19.424 19.000 0.047 0.000 1.025 83 A HN 0.616 nan 8.150 nan 0.000 0.490 84 Q N -0.072 119.696 119.800 -0.052 0.000 2.221 84 Q HA 0.487 4.828 4.340 0.001 0.000 0.242 84 Q C -0.839 175.160 176.000 -0.002 0.000 0.940 84 Q CA -0.255 55.533 55.803 -0.023 0.000 0.896 84 Q CB 1.473 30.217 28.738 0.010 0.000 1.226 84 Q HN 0.683 nan 8.270 nan 0.000 0.463 85 I N 1.661 122.226 120.570 -0.008 0.000 2.325 85 I HA 0.338 4.509 4.170 0.001 0.000 0.291 85 I C -0.160 175.964 176.117 0.011 0.000 1.019 85 I CA -0.346 60.951 61.300 -0.005 0.000 1.302 85 I CB 1.147 39.136 38.000 -0.020 0.000 1.401 85 I HN 0.567 nan 8.210 nan 0.000 0.485 86 A N 4.859 127.690 122.820 0.018 0.000 2.299 86 A HA 0.852 5.172 4.320 0.001 0.000 0.332 86 A C -0.247 177.332 177.584 -0.008 0.000 1.131 86 A CA -0.401 51.647 52.037 0.017 0.000 0.844 86 A CB 1.833 20.850 19.000 0.028 0.000 1.251 86 A HN 0.601 nan 8.150 nan 0.000 0.486 87 T N -0.589 113.951 114.554 -0.023 0.000 2.841 87 T HA 0.571 4.922 4.350 0.001 0.000 0.296 87 T C -1.854 172.791 174.700 -0.092 0.000 1.166 87 T CA -0.310 61.768 62.100 -0.037 0.000 1.007 87 T CB 1.093 69.961 68.868 0.001 0.000 1.253 87 T HN 0.914 nan 8.240 nan 0.000 0.511 88 L N 2.910 124.066 121.223 -0.112 0.000 2.365 88 L HA 0.919 5.260 4.340 0.001 0.000 0.273 88 L C -1.751 175.052 176.870 -0.112 0.000 1.000 88 L CA -0.732 53.993 54.840 -0.191 0.000 0.819 88 L CB 1.643 43.541 42.059 -0.268 0.000 1.284 88 L HN 0.589 nan 8.230 nan 0.000 0.418 89 L N 5.296 126.449 121.223 -0.116 0.000 2.439 89 L HA 0.610 4.951 4.340 0.001 0.000 0.270 89 L C -1.861 174.945 176.870 -0.108 0.000 0.972 89 L CA -0.285 54.511 54.840 -0.075 0.000 0.836 89 L CB 1.684 43.726 42.059 -0.029 0.000 1.255 89 L HN 0.491 nan 8.230 nan 0.000 0.404 90 L N 7.702 128.866 121.223 -0.098 0.000 2.276 90 L HA 0.594 4.934 4.340 0.001 0.000 0.286 90 L C -2.105 174.677 176.870 -0.145 0.000 1.024 90 L CA -1.497 53.281 54.840 -0.103 0.000 0.826 90 L CB 1.090 43.111 42.059 -0.064 0.000 1.211 90 L HN 0.476 nan 8.230 nan 0.000 0.422 91 P HA 0.207 nan 4.420 nan 0.000 0.264 91 P C 0.843 178.088 177.300 -0.090 0.000 1.183 91 P CA 0.761 63.684 63.100 -0.295 0.000 0.763 91 P CB 0.788 32.253 31.700 -0.393 0.000 0.807 92 G N 1.801 110.584 108.800 -0.028 0.000 2.232 92 G HA2 -0.243 3.717 3.960 0.001 0.000 0.226 92 G HA3 -0.243 3.717 3.960 0.001 0.000 0.226 92 G C 0.628 175.539 174.900 0.019 0.000 0.996 92 G CA 0.256 45.359 45.100 0.006 0.000 0.626 92 G HN 0.487 nan 8.290 nan 0.000 0.509 93 I N 0.295 120.870 120.570 0.008 0.000 3.623 93 I HA 0.423 4.594 4.170 0.001 0.000 0.253 93 I C 1.694 177.823 176.117 0.019 0.000 1.144 93 I CA 0.484 61.802 61.300 0.029 0.000 1.461 93 I CB 0.284 38.303 38.000 0.032 0.000 1.575 93 I HN 0.272 nan 8.210 nan 0.000 0.445 94 G N 0.763 109.563 108.800 0.000 0.000 2.462 94 G HA2 0.540 4.500 3.960 0.001 0.000 0.319 94 G HA3 0.540 4.500 3.960 0.001 0.000 0.319 94 G C -0.515 174.414 174.900 0.048 0.000 1.171 94 G CA -0.064 45.047 45.100 0.018 0.000 0.920 94 G HN 0.325 nan 8.290 nan 0.000 0.499 95 S N -1.193 114.557 115.700 0.084 0.000 2.745 95 S HA 0.439 4.910 4.470 0.001 0.000 0.306 95 S C 0.930 175.591 174.600 0.102 0.000 1.137 95 S CA -0.469 57.807 58.200 0.128 0.000 0.900 95 S CB 1.443 64.696 63.200 0.088 0.000 1.176 95 S HN 0.348 nan 8.310 nan 0.000 0.520 96 V N 1.467 121.369 119.914 -0.020 0.000 2.515 96 V HA -0.149 3.971 4.120 0.001 0.000 0.250 96 V C 2.479 178.438 176.094 -0.225 0.000 1.058 96 V CA 2.119 64.257 62.300 -0.270 0.000 1.064 96 V CB -1.360 30.052 31.823 -0.686 0.000 0.675 96 V HN 1.018 nan 8.190 nan 0.000 0.461 97 H N 0.217 119.181 119.070 -0.176 0.000 2.389 97 H HA -0.156 4.400 4.556 0.001 0.000 0.299 97 H C 1.917 177.239 175.328 -0.010 0.000 1.081 97 H CA 1.755 57.750 56.048 -0.089 0.000 1.345 97 H CB 0.127 29.853 29.762 -0.061 0.000 1.393 97 H HN 0.422 nan 8.280 nan 0.000 0.520 98 D N 0.842 121.216 120.400 -0.043 0.000 2.178 98 D HA -0.127 4.514 4.640 0.001 0.000 0.202 98 D C 2.383 178.669 176.300 -0.024 0.000 0.974 98 D CA 0.392 54.354 54.000 -0.063 0.000 0.841 98 D CB -0.196 40.619 40.800 0.025 0.000 0.953 98 D HN 0.317 nan 8.370 nan 0.000 0.478 99 L N 1.566 122.808 121.223 0.031 0.000 2.056 99 L HA -0.126 4.214 4.340 0.001 0.000 0.207 99 L C 2.152 179.120 176.870 0.164 0.000 1.078 99 L CA 1.727 56.635 54.840 0.113 0.000 0.749 99 L CB -0.512 41.655 42.059 0.181 0.000 0.901 99 L HN -0.158 nan 8.230 nan 0.000 0.433 100 K N -0.666 119.829 120.400 0.157 0.000 2.044 100 K HA -0.229 4.092 4.320 0.001 0.000 0.210 100 K C 1.869 178.527 176.600 0.097 0.000 1.049 100 K CA 1.868 58.260 56.287 0.175 0.000 0.927 100 K CB -0.132 32.452 32.500 0.141 0.000 0.713 100 K HN 0.410 nan 8.250 nan 0.000 0.443 101 N N 0.565 119.242 118.700 -0.038 0.000 2.188 101 N HA -0.124 4.616 4.740 0.001 0.000 0.184 101 N C 1.659 177.187 175.510 0.030 0.000 1.018 101 N CA 1.333 54.360 53.050 -0.039 0.000 0.858 101 N CB -0.380 38.027 38.487 -0.133 0.000 0.989 101 N HN 0.326 nan 8.380 nan 0.000 0.426 102 A N 0.107 122.957 122.820 0.050 0.000 1.969 102 A HA -0.159 4.162 4.320 0.001 0.000 0.218 102 A C 2.110 179.742 177.584 0.081 0.000 1.169 102 A CA 0.870 52.943 52.037 0.061 0.000 0.635 102 A CB -0.818 18.221 19.000 0.065 0.000 0.810 102 A HN 0.410 nan 8.150 nan 0.000 0.445 103 Y N 0.511 120.823 120.300 0.019 0.000 2.200 103 Y HA -0.217 4.333 4.550 0.001 0.000 0.290 103 Y C 2.484 178.388 175.900 0.008 0.000 1.137 103 Y CA 2.223 60.334 58.100 0.017 0.000 1.163 103 Y CB -0.303 38.171 38.460 0.024 0.000 0.988 103 Y HN 0.419 nan 8.280 nan 0.000 0.518 104 Q N -0.264 119.636 119.800 0.167 0.000 2.135 104 Q HA -0.193 4.148 4.340 0.001 0.000 0.204 104 Q C 2.388 178.373 176.000 -0.025 0.000 0.981 104 Q CA 1.376 57.223 55.803 0.073 0.000 0.856 104 Q CB -0.323 28.471 28.738 0.092 0.000 0.902 104 Q HN 0.615 nan 8.270 nan 0.000 0.425 105 A N -0.394 122.413 122.820 -0.023 0.000 2.066 105 A HA 0.138 4.458 4.320 0.001 0.000 0.218 105 A C 1.619 179.163 177.584 -0.067 0.000 1.157 105 A CA 1.356 53.374 52.037 -0.032 0.000 0.670 105 A CB -0.022 18.974 19.000 -0.006 0.000 0.804 105 A HN 0.500 nan 8.150 nan 0.000 0.453 106 G N -2.912 105.812 108.800 -0.126 0.000 2.613 106 G HA2 0.275 4.235 3.960 0.001 0.000 0.199 106 G HA3 0.275 4.235 3.960 0.001 0.000 0.199 106 G C 0.336 175.143 174.900 -0.156 0.000 0.991 106 G CA -0.006 45.002 45.100 -0.153 0.000 0.756 106 G HN 1.298 nan 8.290 nan 0.000 0.515 107 A N 0.674 123.426 122.820 -0.113 0.000 2.488 107 A HA 0.667 4.988 4.320 0.001 0.000 0.249 107 A C 1.305 178.842 177.584 -0.079 0.000 1.083 107 A CA 0.442 52.444 52.037 -0.058 0.000 0.768 107 A CB 0.302 19.309 19.000 0.011 0.000 1.017 107 A HN 0.231 nan 8.150 nan 0.000 0.496 108 R N 1.401 121.884 120.500 -0.028 0.000 2.469 108 R HA 0.194 4.535 4.340 0.001 0.000 0.250 108 R C -0.619 175.727 176.300 0.076 0.000 0.909 108 R CA 0.371 56.481 56.100 0.017 0.000 1.050 108 R CB 0.478 30.767 30.300 -0.018 0.000 1.256 108 R HN 0.502 nan 8.270 nan 0.000 0.550 109 V N 1.316 121.269 119.914 0.065 0.000 2.495 109 V HA 0.451 4.572 4.120 0.001 0.000 0.298 109 V C -0.496 175.630 176.094 0.054 0.000 1.031 109 V CA -0.989 61.354 62.300 0.071 0.000 0.871 109 V CB 2.464 34.339 31.823 0.086 0.000 0.988 109 V HN -0.193 nan 8.190 nan 0.000 0.432 110 V N 6.097 126.042 119.914 0.052 0.000 2.638 110 V HA 0.670 4.791 4.120 0.001 0.000 0.306 110 V C -0.678 175.416 176.094 -0.000 0.000 1.052 110 V CA -0.700 61.617 62.300 0.028 0.000 0.885 110 V CB 2.183 34.045 31.823 0.066 0.000 0.999 110 V HN 0.940 nan 8.190 nan 0.000 0.424 111 R N 4.557 125.010 120.500 -0.078 0.000 2.265 111 R HA 0.619 4.960 4.340 0.001 0.000 0.328 111 R C -0.973 175.262 176.300 -0.108 0.000 0.969 111 R CA -0.349 55.681 56.100 -0.117 0.000 0.832 111 R CB 1.809 31.906 30.300 -0.338 0.000 1.139 111 R HN 0.570 nan 8.270 nan 0.000 0.457 112 V N 3.095 123.011 119.914 0.003 0.000 2.368 112 V HA 0.499 4.620 4.120 0.001 0.000 0.266 112 V C 0.147 176.272 176.094 0.052 0.000 1.045 112 V CA -0.622 61.685 62.300 0.012 0.000 0.899 112 V CB 1.085 32.952 31.823 0.074 0.000 1.006 112 V HN 0.853 nan 8.190 nan 0.000 0.470 113 A N 4.479 127.304 122.820 0.009 0.000 2.304 113 A HA 0.889 5.210 4.320 0.001 0.000 0.323 113 A C 0.252 177.894 177.584 0.097 0.000 1.195 113 A CA -0.306 51.809 52.037 0.130 0.000 0.826 113 A CB 1.218 20.268 19.000 0.084 0.000 1.184 113 A HN 0.880 nan 8.150 nan 0.000 0.496 114 T N -0.652 113.989 114.554 0.145 0.000 2.901 114 T HA 0.551 4.901 4.350 0.001 0.000 0.293 114 T C -0.210 174.582 174.700 0.154 0.000 1.084 114 T CA -0.577 61.594 62.100 0.119 0.000 1.008 114 T CB 0.795 69.725 68.868 0.104 0.000 1.170 114 T HN 0.782 nan 8.240 nan 0.000 0.509 115 H N 0.146 119.248 119.070 0.053 0.000 2.929 115 H HA 0.167 4.723 4.556 0.001 0.000 0.358 115 H C 1.859 177.217 175.328 0.050 0.000 1.111 115 H CA 0.018 56.094 56.048 0.047 0.000 1.409 115 H CB 0.496 30.269 29.762 0.018 0.000 1.373 115 H HN 0.973 nan 8.280 nan 0.000 0.610 116 C N 1.439 120.378 119.300 -0.601 0.000 2.403 116 C HA -0.154 4.306 4.460 0.001 0.000 0.279 116 C C 2.256 177.121 174.990 -0.208 0.000 1.269 116 C CA 1.054 59.870 59.018 -0.336 0.000 1.774 116 C CB -1.690 25.837 27.740 -0.356 0.000 1.993 116 C HN 0.923 nan 8.230 nan 0.000 0.496 117 T N -2.642 111.784 114.554 -0.213 0.000 3.081 117 T HA 0.134 4.484 4.350 0.001 0.000 0.250 117 T C 0.862 175.589 174.700 0.044 0.000 1.100 117 T CA 0.748 62.831 62.100 -0.029 0.000 1.038 117 T CB -0.289 68.606 68.868 0.045 0.000 0.962 117 T HN 0.609 nan 8.240 nan 0.000 0.516 118 E N 0.717 120.960 120.200 0.070 0.000 2.736 118 E HA 0.496 4.847 4.350 0.001 0.000 0.208 118 E C 1.374 178.037 176.600 0.106 0.000 0.996 118 E CA -0.020 56.441 56.400 0.101 0.000 1.104 118 E CB 0.433 30.211 29.700 0.130 0.000 1.111 118 E HN 0.561 nan 8.360 nan 0.000 0.455 119 A N 1.814 124.694 122.820 0.100 0.000 2.070 119 A HA -0.197 4.123 4.320 0.001 0.000 0.220 119 A C 1.766 179.495 177.584 0.241 0.000 1.159 119 A CA 1.602 53.726 52.037 0.144 0.000 0.656 119 A CB -0.317 18.744 19.000 0.101 0.000 0.800 119 A HN 0.211 nan 8.150 nan 0.000 0.453 120 D N 0.317 120.847 120.400 0.217 0.000 2.350 120 D HA -0.115 4.525 4.640 0.001 0.000 0.216 120 D C 1.427 177.836 176.300 0.183 0.000 0.968 120 D CA 1.409 55.581 54.000 0.286 0.000 0.894 120 D CB -0.958 39.965 40.800 0.204 0.000 0.909 120 D HN 0.554 nan 8.370 nan 0.000 0.520 121 V N -1.373 118.626 119.914 0.141 0.000 3.573 121 V HA 0.088 4.209 4.120 0.001 0.000 0.270 121 V C 1.827 178.001 176.094 0.133 0.000 1.221 121 V CA 0.972 63.336 62.300 0.106 0.000 1.163 121 V CB -0.788 31.081 31.823 0.077 0.000 0.847 121 V HN 0.266 nan 8.190 nan 0.000 0.468 122 S N -0.751 115.049 115.700 0.166 0.000 2.548 122 S HA 0.039 4.509 4.470 0.001 0.000 0.215 122 S C 1.770 176.457 174.600 0.145 0.000 0.976 122 S CA 0.655 58.978 58.200 0.205 0.000 0.908 122 S CB -0.131 63.203 63.200 0.223 0.000 0.781 122 S HN 0.686 nan 8.310 nan 0.000 0.519 123 K N 1.641 121.883 120.400 -0.262 0.000 2.015 123 K HA -0.260 4.060 4.320 0.001 0.000 0.216 123 K C 2.273 178.689 176.600 -0.307 0.000 1.052 123 K CA 2.145 57.943 56.287 -0.815 0.000 0.937 123 K CB -0.350 31.508 32.500 -1.070 0.000 0.719 123 K HN 0.490 nan 8.250 nan 0.000 0.446 124 Q N -0.997 118.663 119.800 -0.232 0.000 2.124 124 Q HA -0.179 4.162 4.340 0.001 0.000 0.202 124 Q C 2.004 177.840 176.000 -0.274 0.000 0.977 124 Q CA 1.961 57.593 55.803 -0.284 0.000 0.850 124 Q CB -0.161 28.338 28.738 -0.398 0.000 0.901 124 Q HN 0.571 nan 8.270 nan 0.000 0.429 125 H N 0.019 119.080 119.070 -0.016 0.000 2.357 125 H HA -0.068 4.488 4.556 0.001 0.000 0.301 125 H C 1.858 177.243 175.328 0.094 0.000 1.082 125 H CA 1.325 57.399 56.048 0.044 0.000 1.342 125 H CB -0.104 29.675 29.762 0.028 0.000 1.389 125 H HN 0.155 nan 8.280 nan 0.000 0.511 126 I N 0.745 121.433 120.570 0.196 0.000 2.252 126 I HA -0.216 3.954 4.170 0.001 0.000 0.245 126 I C 2.003 178.190 176.117 0.117 0.000 1.102 126 I CA 1.409 62.807 61.300 0.163 0.000 1.385 126 I CB -0.212 37.913 38.000 0.208 0.000 1.064 126 I HN 0.361 nan 8.210 nan 0.000 0.414 127 E N -0.135 120.111 120.200 0.076 0.000 2.106 127 E HA -0.260 4.090 4.350 0.001 0.000 0.192 127 E C 2.027 178.664 176.600 0.062 0.000 0.984 127 E CA 1.253 57.684 56.400 0.052 0.000 0.806 127 E CB -0.166 29.541 29.700 0.011 0.000 0.750 127 E HN 0.497 nan 8.360 nan 0.000 0.458 128 Y N 1.280 121.549 120.300 -0.052 0.000 2.163 128 Y HA -0.174 4.376 4.550 0.001 0.000 0.288 128 Y C 2.301 178.172 175.900 -0.049 0.000 1.136 128 Y CA 1.379 59.442 58.100 -0.062 0.000 1.147 128 Y CB -0.302 38.109 38.460 -0.082 0.000 0.987 128 Y HN -0.015 nan 8.280 nan 0.000 0.509 129 A N 0.619 123.491 122.820 0.087 0.000 1.908 129 A HA -0.195 4.125 4.320 0.001 0.000 0.218 129 A C 2.254 179.801 177.584 -0.062 0.000 1.181 129 A CA 1.673 53.717 52.037 0.012 0.000 0.627 129 A CB -0.517 18.543 19.000 0.100 0.000 0.818 129 A HN 0.357 nan 8.150 nan 0.000 0.445 130 R N 0.144 120.625 120.500 -0.030 0.000 2.096 130 R HA -0.067 4.274 4.340 0.001 0.000 0.235 130 R C 1.629 177.867 176.300 -0.102 0.000 1.127 130 R CA 1.314 57.391 56.100 -0.037 0.000 0.968 130 R CB -0.960 29.341 30.300 0.001 0.000 0.861 130 R HN 0.570 nan 8.270 nan 0.000 0.440 131 N N 0.820 119.420 118.700 -0.166 0.000 2.223 131 N HA -0.088 4.653 4.740 0.001 0.000 0.185 131 N C 1.753 177.077 175.510 -0.310 0.000 1.016 131 N CA 0.750 53.666 53.050 -0.224 0.000 0.863 131 N CB -0.084 38.252 38.487 -0.251 0.000 0.983 131 N HN 0.217 nan 8.380 nan 0.000 0.429 132 L N -0.432 120.537 121.223 -0.423 0.000 2.478 132 L HA 0.078 4.418 4.340 0.001 0.000 0.223 132 L C 1.122 177.811 176.870 -0.301 0.000 1.140 132 L CA 0.401 54.929 54.840 -0.521 0.000 0.842 132 L CB -0.277 41.350 42.059 -0.720 0.000 0.953 132 L HN 0.224 nan 8.230 nan 0.000 0.452 133 G N -0.052 108.663 108.800 -0.140 0.000 2.137 133 G HA2 -0.284 3.677 3.960 0.001 0.000 0.237 133 G HA3 -0.284 3.677 3.960 0.001 0.000 0.237 133 G C 0.233 175.164 174.900 0.052 0.000 1.002 133 G CA -0.087 44.997 45.100 -0.027 0.000 0.702 133 G HN 0.209 nan 8.290 nan 0.000 0.515 134 M N 0.266 119.895 119.600 0.049 0.000 2.247 134 M HA 0.325 4.806 4.480 0.001 0.000 0.326 134 M C 0.406 176.749 176.300 0.071 0.000 1.134 134 M CA -0.493 54.873 55.300 0.110 0.000 1.136 134 M CB 0.501 33.179 32.600 0.129 0.000 1.454 134 M HN 0.149 nan 8.290 nan 0.000 0.467 135 D N 1.590 122.036 120.400 0.076 0.000 2.346 135 D HA 0.092 4.733 4.640 0.001 0.000 0.260 135 D C -1.016 175.318 176.300 0.057 0.000 1.252 135 D CA 0.334 54.368 54.000 0.058 0.000 0.895 135 D CB 0.566 41.406 40.800 0.067 0.000 1.097 135 D HN 0.405 nan 8.370 nan 0.000 0.489 136 T N 3.666 118.250 114.554 0.050 0.000 2.758 136 T HA 0.453 4.804 4.350 0.001 0.000 0.285 136 T C -0.293 174.444 174.700 0.061 0.000 0.981 136 T CA -0.662 61.475 62.100 0.061 0.000 0.965 136 T CB 1.192 70.099 68.868 0.065 0.000 0.927 136 T HN 0.119 nan 8.240 nan 0.000 0.448 137 V N 2.386 122.343 119.914 0.073 0.000 2.680 137 V HA 0.794 4.914 4.120 0.001 0.000 0.309 137 V C 0.645 176.811 176.094 0.121 0.000 1.052 137 V CA -0.937 61.421 62.300 0.098 0.000 0.908 137 V CB 2.141 34.032 31.823 0.113 0.000 1.001 137 V HN 0.993 nan 8.190 nan 0.000 0.431 138 G N 2.110 110.992 108.800 0.137 0.000 2.348 138 G HA2 0.634 4.595 3.960 0.001 0.000 0.312 138 G HA3 0.634 4.595 3.960 0.001 0.000 0.312 138 G C -1.471 173.564 174.900 0.226 0.000 1.126 138 G CA -0.267 44.925 45.100 0.154 0.000 0.865 138 G HN 0.553 nan 8.290 nan 0.000 0.474 139 F N 2.741 122.705 119.950 0.024 0.000 2.579 139 F HA 0.519 5.046 4.527 0.001 0.000 0.325 139 F C -0.794 175.023 175.800 0.029 0.000 1.162 139 F CA -0.978 57.027 58.000 0.008 0.000 0.946 139 F CB 1.511 40.445 39.000 -0.111 0.000 1.211 139 F HN 0.237 nan 8.300 nan 0.000 0.447 140 L N 7.341 128.522 121.223 -0.071 0.000 2.255 140 L HA 0.433 4.774 4.340 0.001 0.000 0.289 140 L C -0.066 176.760 176.870 -0.075 0.000 1.046 140 L CA -0.335 54.495 54.840 -0.017 0.000 0.816 140 L CB 1.178 43.254 42.059 0.028 0.000 1.197 140 L HN 0.642 nan 8.230 nan 0.000 0.427 141 M N 4.457 124.087 119.600 0.050 0.000 2.241 141 M HA 0.268 4.749 4.480 0.001 0.000 0.335 141 M C 0.448 176.811 176.300 0.105 0.000 1.122 141 M CA -0.281 55.105 55.300 0.144 0.000 1.164 141 M CB 0.842 33.641 32.600 0.332 0.000 1.459 141 M HN 0.545 nan 8.290 nan 0.000 0.461 142 M N 0.263 119.977 119.600 0.191 0.000 2.297 142 M HA -0.190 4.290 4.480 0.001 0.000 0.200 142 M C 0.548 176.863 176.300 0.024 0.000 0.414 142 M CA 0.307 55.724 55.300 0.195 0.000 0.449 142 M CB -2.435 30.350 32.600 0.307 0.000 1.436 142 M HN 0.844 nan 8.290 nan 0.000 0.912 143 S N -0.752 114.985 115.700 0.061 0.000 2.507 143 S HA -0.093 4.378 4.470 0.001 0.000 0.235 143 S C 1.198 175.803 174.600 0.008 0.000 0.988 143 S CA 1.342 59.544 58.200 0.003 0.000 0.944 143 S CB -0.408 62.816 63.200 0.040 0.000 0.762 143 S HN 0.869 nan 8.310 nan 0.000 0.526 144 H N -0.811 118.255 119.070 -0.007 0.000 2.551 144 H HA 0.277 4.833 4.556 0.001 0.000 0.266 144 H C 1.698 177.019 175.328 -0.011 0.000 0.977 144 H CA 0.505 56.546 56.048 -0.013 0.000 1.163 144 H CB -0.125 29.632 29.762 -0.008 0.000 1.381 144 H HN 0.226 nan 8.280 nan 0.000 0.581 145 M N 1.259 120.522 119.600 -0.562 0.000 2.562 145 M HA 0.183 4.664 4.480 0.001 0.000 0.257 145 M C 0.548 176.739 176.300 -0.182 0.000 1.099 145 M CA 0.432 55.481 55.300 -0.419 0.000 1.099 145 M CB -0.293 32.129 32.600 -0.297 0.000 1.427 145 M HN 0.521 nan 8.290 nan 0.000 0.489 146 I N -2.945 117.536 120.570 -0.148 0.000 2.969 146 I HA 0.582 4.753 4.170 0.001 0.000 0.307 146 I C -2.798 173.264 176.117 -0.092 0.000 1.149 146 I CA -2.447 58.792 61.300 -0.101 0.000 1.008 146 I CB 1.664 39.604 38.000 -0.101 0.000 1.232 146 I HN -0.244 nan 8.210 nan 0.000 0.435 147 P HA 0.193 nan 4.420 nan 0.000 0.270 147 P C 0.525 177.755 177.300 -0.118 0.000 1.223 147 P CA -0.176 62.876 63.100 -0.081 0.000 0.785 147 P CB 0.906 32.566 31.700 -0.066 0.000 0.923 148 A N 1.730 124.471 122.820 -0.132 0.000 1.917 148 A HA -0.253 4.067 4.320 0.001 0.000 0.219 148 A C 1.913 179.355 177.584 -0.237 0.000 1.182 148 A CA 1.811 53.724 52.037 -0.206 0.000 0.633 148 A CB -1.194 17.700 19.000 -0.177 0.000 0.819 148 A HN 0.672 nan 8.150 nan 0.000 0.448 149 E N -0.618 119.487 120.200 -0.157 0.000 2.150 149 E HA -0.135 4.216 4.350 0.001 0.000 0.193 149 E C 1.897 178.420 176.600 -0.128 0.000 0.985 149 E CA 0.855 57.171 56.400 -0.140 0.000 0.814 149 E CB -0.013 29.632 29.700 -0.091 0.000 0.752 149 E HN 0.385 nan 8.360 nan 0.000 0.466 150 K N 0.593 120.925 120.400 -0.113 0.000 2.103 150 K HA -0.105 4.216 4.320 0.001 0.000 0.204 150 K C 2.189 178.726 176.600 -0.105 0.000 1.052 150 K CA 0.472 56.705 56.287 -0.090 0.000 0.945 150 K CB -0.357 32.100 32.500 -0.073 0.000 0.722 150 K HN 0.115 nan 8.250 nan 0.000 0.443 151 L N 1.296 122.426 121.223 -0.154 0.000 2.046 151 L HA -0.098 4.243 4.340 0.001 0.000 0.208 151 L C 2.194 178.972 176.870 -0.154 0.000 1.077 151 L CA 1.772 56.518 54.840 -0.157 0.000 0.747 151 L CB -0.639 41.281 42.059 -0.232 0.000 0.896 151 L HN 0.136 nan 8.230 nan 0.000 0.432 152 A N -0.962 121.677 122.820 -0.301 0.000 1.933 152 A HA -0.161 4.160 4.320 0.001 0.000 0.218 152 A C 2.114 179.698 177.584 0.001 0.000 1.175 152 A CA 1.546 53.464 52.037 -0.198 0.000 0.628 152 A CB -0.511 18.329 19.000 -0.267 0.000 0.814 152 A HN 0.513 nan 8.150 nan 0.000 0.444 153 E N 0.097 120.272 120.200 -0.042 0.000 2.110 153 E HA -0.178 4.173 4.350 0.001 0.000 0.193 153 E C 2.127 178.721 176.600 -0.009 0.000 0.988 153 E CA 1.089 57.475 56.400 -0.023 0.000 0.804 153 E CB -0.360 29.319 29.700 -0.035 0.000 0.745 153 E HN 0.638 nan 8.360 nan 0.000 0.458 154 Q N -0.287 119.515 119.800 0.003 0.000 2.167 154 Q HA -0.044 4.296 4.340 0.001 0.000 0.202 154 Q C 2.244 178.267 176.000 0.038 0.000 0.970 154 Q CA 1.303 57.114 55.803 0.014 0.000 0.855 154 Q CB -0.517 28.231 28.738 0.017 0.000 0.911 154 Q HN 0.353 nan 8.270 nan 0.000 0.438 155 G N 1.504 110.378 108.800 0.122 0.000 2.402 155 G HA2 -0.273 3.687 3.960 0.001 0.000 0.216 155 G HA3 -0.273 3.687 3.960 0.001 0.000 0.216 155 G C 1.495 176.420 174.900 0.041 0.000 1.162 155 G CA 0.890 46.078 45.100 0.148 0.000 0.777 155 G HN 0.331 nan 8.290 nan 0.000 0.539 156 K N -0.207 120.216 120.400 0.039 0.000 2.209 156 K HA -0.002 4.318 4.320 0.001 0.000 0.204 156 K C 2.334 178.866 176.600 -0.112 0.000 1.048 156 K CA 0.854 57.128 56.287 -0.023 0.000 0.940 156 K CB -0.188 32.308 32.500 -0.007 0.000 0.729 156 K HN 0.258 nan 8.250 nan 0.000 0.451 157 L N 1.220 122.348 121.223 -0.159 0.000 2.027 157 L HA -0.090 4.251 4.340 0.001 0.000 0.206 157 L C 2.104 178.607 176.870 -0.611 0.000 1.074 157 L CA 1.670 56.288 54.840 -0.369 0.000 0.745 157 L CB -0.300 41.594 42.059 -0.275 0.000 0.898 157 L HN 0.238 nan 8.230 nan 0.000 0.433 158 M N -0.868 118.559 119.600 -0.287 0.000 2.213 158 M HA -0.217 4.263 4.480 0.001 0.000 0.263 158 M C 2.189 178.444 176.300 -0.074 0.000 1.062 158 M CA 1.851 57.081 55.300 -0.117 0.000 1.105 158 M CB -0.482 32.145 32.600 0.045 0.000 1.385 158 M HN 0.385 nan 8.290 nan 0.000 0.417 159 E N 0.172 120.320 120.200 -0.086 0.000 2.077 159 E HA -0.171 4.179 4.350 0.001 0.000 0.193 159 E C 1.818 178.389 176.600 -0.048 0.000 0.989 159 E CA 1.565 57.937 56.400 -0.046 0.000 0.800 159 E CB 0.128 29.802 29.700 -0.044 0.000 0.746 159 E HN 0.401 nan 8.360 nan 0.000 0.452 160 S N -0.137 115.485 115.700 -0.131 0.000 2.402 160 S HA -0.123 4.348 4.470 0.001 0.000 0.229 160 S C 1.462 176.083 174.600 0.036 0.000 1.021 160 S CA 0.757 58.905 58.200 -0.087 0.000 0.974 160 S CB -0.269 62.836 63.200 -0.158 0.000 0.800 160 S HN 0.380 nan 8.310 nan 0.000 0.484 161 Y N 0.873 121.192 120.300 0.033 0.000 2.509 161 Y HA 0.209 4.759 4.550 0.001 0.000 0.293 161 Y C 2.139 178.058 175.900 0.033 0.000 1.133 161 Y CA 0.064 58.186 58.100 0.037 0.000 1.283 161 Y CB -0.704 37.787 38.460 0.052 0.000 1.001 161 Y HN 0.384 nan 8.280 nan 0.000 0.555 162 G N -1.645 107.249 108.800 0.158 0.000 2.318 162 G HA2 -0.030 3.931 3.960 0.001 0.000 0.172 162 G HA3 -0.030 3.931 3.960 0.001 0.000 0.172 162 G C 0.349 175.294 174.900 0.075 0.000 1.002 162 G CA -0.393 44.765 45.100 0.097 0.000 0.697 162 G HN 0.510 nan 8.290 nan 0.000 0.483 163 A N 0.960 123.831 122.820 0.086 0.000 2.511 163 A HA 0.566 4.887 4.320 0.001 0.000 0.242 163 A C 1.483 179.081 177.584 0.023 0.000 1.069 163 A CA 1.685 53.758 52.037 0.061 0.000 0.763 163 A CB 0.234 19.276 19.000 0.070 0.000 1.001 163 A HN 1.385 nan 8.150 nan 0.000 0.498 164 T N -1.786 112.775 114.554 0.012 0.000 3.054 164 T HA 0.332 4.683 4.350 0.001 0.000 0.255 164 T C 0.100 174.776 174.700 -0.041 0.000 1.035 164 T CA 0.232 62.324 62.100 -0.012 0.000 0.941 164 T CB -0.709 68.155 68.868 -0.008 0.000 1.026 164 T HN 0.905 nan 8.240 nan 0.000 0.533 165 C N 1.581 120.861 119.300 -0.034 0.000 2.782 165 C HA 0.746 5.207 4.460 0.001 0.000 0.328 165 C C -1.849 173.115 174.990 -0.043 0.000 1.145 165 C CA -1.033 57.942 59.018 -0.072 0.000 1.358 165 C CB 0.705 28.407 27.740 -0.065 0.000 1.841 165 C HN 0.461 nan 8.230 nan 0.000 0.477 166 I N 5.454 125.930 120.570 -0.157 0.000 2.436 166 I HA 0.403 4.574 4.170 0.001 0.000 0.289 166 I C -0.725 175.203 176.117 -0.316 0.000 1.010 166 I CA -0.363 60.819 61.300 -0.196 0.000 1.098 166 I CB 1.059 38.835 38.000 -0.374 0.000 1.266 166 I HN 0.630 nan 8.210 nan 0.000 0.434 167 Y N 5.570 125.711 120.300 -0.264 0.000 2.457 167 Y HA 0.573 5.123 4.550 0.001 0.000 0.333 167 Y C 0.541 176.236 175.900 -0.340 0.000 1.119 167 Y CA -0.851 57.067 58.100 -0.304 0.000 1.143 167 Y CB 1.900 40.200 38.460 -0.267 0.000 1.230 167 Y HN 0.487 nan 8.280 nan 0.000 0.469 168 M N 1.891 121.439 119.600 -0.087 0.000 2.205 168 M HA 0.876 5.357 4.480 0.001 0.000 0.344 168 M C -1.040 175.206 176.300 -0.091 0.000 1.085 168 M CA -0.840 54.466 55.300 0.009 0.000 1.001 168 M CB 1.628 34.364 32.600 0.226 0.000 1.626 168 M HN 0.549 nan 8.290 nan 0.000 0.442 169 A N 1.924 124.608 122.820 -0.226 0.000 2.303 169 A HA 0.461 4.782 4.320 0.001 0.000 0.320 169 A C -0.945 176.683 177.584 0.073 0.000 1.192 169 A CA -0.571 51.375 52.037 -0.151 0.000 0.821 169 A CB 0.801 19.477 19.000 -0.540 0.000 1.188 169 A HN 0.833 nan 8.150 nan 0.000 0.492 170 D N 2.581 123.088 120.400 0.178 0.000 2.631 170 D HA 0.245 4.885 4.640 0.001 0.000 0.227 170 D C 0.973 177.400 176.300 0.212 0.000 1.146 170 D CA 0.281 54.381 54.000 0.167 0.000 1.009 170 D CB -0.027 40.844 40.800 0.119 0.000 1.057 170 D HN 0.322 nan 8.370 nan 0.000 0.509 171 S N 0.643 116.433 115.700 0.150 0.000 2.383 171 S HA -0.121 4.350 4.470 0.001 0.000 0.229 171 S C 1.930 176.327 174.600 -0.338 0.000 1.030 171 S CA 1.143 59.283 58.200 -0.099 0.000 1.002 171 S CB 0.016 63.147 63.200 -0.114 0.000 0.829 171 S HN 0.584 nan 8.310 nan 0.000 0.467 172 G N 0.097 108.817 108.800 -0.133 0.000 2.985 172 G HA2 0.378 4.338 3.960 0.001 0.000 0.209 172 G HA3 0.378 4.338 3.960 0.001 0.000 0.209 172 G C 0.905 175.689 174.900 -0.193 0.000 1.165 172 G CA 0.145 45.122 45.100 -0.206 0.000 0.776 172 G HN 0.806 nan 8.290 nan 0.000 0.541 173 G N -0.383 108.361 108.800 -0.092 0.000 2.356 173 G HA2 0.002 3.962 3.960 0.001 0.000 0.296 173 G HA3 0.002 3.962 3.960 0.001 0.000 0.296 173 G C 0.920 175.762 174.900 -0.097 0.000 1.022 173 G CA 0.516 45.606 45.100 -0.017 0.000 0.961 173 G HN 1.185 nan 8.290 nan 0.000 0.510 174 A N -0.917 121.782 122.820 -0.201 0.000 2.303 174 A HA 0.682 5.003 4.320 0.001 0.000 0.217 174 A C 1.291 178.779 177.584 -0.160 0.000 1.205 174 A CA 0.571 52.438 52.037 -0.283 0.000 0.875 174 A CB 0.204 18.754 19.000 -0.750 0.000 0.910 174 A HN 0.534 nan 8.150 nan 0.000 0.501 175 M N 0.879 120.435 119.600 -0.073 0.000 2.342 175 M HA 0.357 4.837 4.480 0.001 0.000 0.332 175 M C 0.501 176.797 176.300 -0.007 0.000 1.166 175 M CA -0.301 54.989 55.300 -0.017 0.000 1.086 175 M CB 1.718 34.334 32.600 0.027 0.000 1.541 175 M HN 0.359 nan 8.290 nan 0.000 0.462 176 S N 1.429 117.129 115.700 -0.001 0.000 2.766 176 S HA 0.500 4.971 4.470 0.001 0.000 0.307 176 S C 0.764 175.375 174.600 0.019 0.000 1.121 176 S CA -0.873 57.331 58.200 0.007 0.000 0.980 176 S CB 1.231 64.431 63.200 0.000 0.000 1.159 176 S HN 0.806 nan 8.310 nan 0.000 0.546 177 M N 1.319 120.934 119.600 0.025 0.000 2.108 177 M HA -0.121 4.360 4.480 0.001 0.000 0.261 177 M C 1.601 177.917 176.300 0.027 0.000 1.066 177 M CA 1.490 56.810 55.300 0.034 0.000 1.107 177 M CB -0.766 31.858 32.600 0.039 0.000 1.356 177 M HN 0.619 nan 8.290 nan 0.000 0.406 178 N N 0.385 119.095 118.700 0.018 0.000 2.309 178 N HA -0.121 4.620 4.740 0.001 0.000 0.182 178 N C 1.061 176.575 175.510 0.006 0.000 1.018 178 N CA 1.080 54.137 53.050 0.012 0.000 0.876 178 N CB -0.396 38.094 38.487 0.006 0.000 0.972 178 N HN 0.355 nan 8.380 nan 0.000 0.434 179 D N 0.746 121.151 120.400 0.008 0.000 2.178 179 D HA -0.065 4.576 4.640 0.001 0.000 0.202 179 D C 1.900 178.205 176.300 0.008 0.000 0.974 179 D CA 0.390 54.393 54.000 0.005 0.000 0.841 179 D CB 0.051 40.860 40.800 0.015 0.000 0.953 179 D HN 0.190 nan 8.370 nan 0.000 0.478 180 I N 0.852 121.435 120.570 0.022 0.000 2.233 180 I HA -0.135 4.036 4.170 0.001 0.000 0.243 180 I C 2.353 178.486 176.117 0.027 0.000 1.093 180 I CA 0.869 62.189 61.300 0.034 0.000 1.380 180 I CB -0.835 37.191 38.000 0.045 0.000 1.067 180 I HN -0.016 nan 8.210 nan 0.000 0.413 181 R N 0.738 121.251 120.500 0.021 0.000 2.083 181 R HA -0.196 4.144 4.340 0.001 0.000 0.237 181 R C 1.931 178.228 176.300 -0.004 0.000 1.137 181 R CA 1.731 57.840 56.100 0.015 0.000 0.951 181 R CB -0.340 29.968 30.300 0.014 0.000 0.851 181 R HN 0.378 nan 8.270 nan 0.000 0.434 182 D N 0.131 120.520 120.400 -0.018 0.000 2.104 182 D HA -0.157 4.483 4.640 0.001 0.000 0.194 182 D C 2.019 178.268 176.300 -0.086 0.000 0.994 182 D CA 1.348 55.320 54.000 -0.046 0.000 0.830 182 D CB -0.167 40.605 40.800 -0.047 0.000 0.959 182 D HN 0.199 nan 8.370 nan 0.000 0.452 183 R N -0.387 120.058 120.500 -0.091 0.000 2.075 183 R HA 0.014 4.354 4.340 0.001 0.000 0.232 183 R C 2.359 178.587 176.300 -0.120 0.000 1.126 183 R CA 0.763 56.745 56.100 -0.196 0.000 0.963 183 R CB -0.087 30.134 30.300 -0.131 0.000 0.858 183 R HN 0.148 nan 8.270 nan 0.000 0.435 184 M N 0.324 119.955 119.600 0.051 0.000 2.117 184 M HA -0.141 4.340 4.480 0.001 0.000 0.262 184 M C 2.068 178.414 176.300 0.076 0.000 1.065 184 M CA 1.713 57.099 55.300 0.144 0.000 1.114 184 M CB -0.677 31.970 32.600 0.078 0.000 1.361 184 M HN 0.096 nan 8.290 nan 0.000 0.408 185 R N -0.184 120.321 120.500 0.007 0.000 2.081 185 R HA -0.053 4.288 4.340 0.001 0.000 0.235 185 R C 2.330 178.613 176.300 -0.027 0.000 1.131 185 R CA 1.454 57.550 56.100 -0.007 0.000 0.960 185 R CB -0.569 29.719 30.300 -0.019 0.000 0.856 185 R HN 0.390 nan 8.270 nan 0.000 0.436 186 A N 0.808 123.570 122.820 -0.097 0.000 1.902 186 A HA -0.155 4.166 4.320 0.001 0.000 0.217 186 A C 1.843 179.365 177.584 -0.104 0.000 1.181 186 A CA 1.209 53.158 52.037 -0.147 0.000 0.623 186 A CB -0.555 18.293 19.000 -0.255 0.000 0.818 186 A HN 0.169 nan 8.150 nan 0.000 0.443 187 F N 0.551 120.476 119.950 -0.043 0.000 2.102 187 F HA -0.113 4.414 4.527 0.001 0.000 0.298 187 F C 2.293 178.065 175.800 -0.046 0.000 1.105 187 F CA 1.553 59.523 58.000 -0.049 0.000 1.239 187 F CB -0.230 38.735 39.000 -0.059 0.000 0.991 187 F HN 0.081 nan 8.300 nan 0.000 0.474 188 K N 0.090 120.581 120.400 0.151 0.000 2.211 188 K HA -0.007 4.314 4.320 0.001 0.000 0.203 188 K C 2.175 178.796 176.600 0.035 0.000 1.050 188 K CA 1.054 57.380 56.287 0.066 0.000 0.945 188 K CB -0.925 31.596 32.500 0.034 0.000 0.732 188 K HN 0.253 nan 8.250 nan 0.000 0.451 189 A N 1.028 123.863 122.820 0.025 0.000 2.014 189 A HA -0.073 4.248 4.320 0.001 0.000 0.218 189 A C 2.192 179.781 177.584 0.008 0.000 1.163 189 A CA 1.609 53.649 52.037 0.005 0.000 0.652 189 A CB -0.218 18.775 19.000 -0.011 0.000 0.808 189 A HN 0.165 nan 8.150 nan 0.000 0.449 190 V N -3.560 116.368 119.914 0.023 0.000 3.570 190 V HA 0.378 4.499 4.120 0.001 0.000 0.257 190 V C 0.851 176.960 176.094 0.025 0.000 1.272 190 V CA -0.240 62.071 62.300 0.018 0.000 1.079 190 V CB -0.749 31.082 31.823 0.013 0.000 0.829 190 V HN 0.248 nan 8.190 nan 0.000 0.454 191 L N 1.461 122.711 121.223 0.044 0.000 2.453 191 L HA 0.343 4.683 4.340 0.001 0.000 0.261 191 L C 0.592 177.463 176.870 0.002 0.000 1.179 191 L CA -0.300 54.553 54.840 0.022 0.000 0.813 191 L CB 0.405 42.476 42.059 0.020 0.000 1.110 191 L HN 0.124 nan 8.230 nan 0.000 0.466 192 K N 1.851 122.245 120.400 -0.009 0.000 2.414 192 K HA 0.033 4.353 4.320 0.001 0.000 0.272 192 K C -1.549 175.041 176.600 -0.016 0.000 0.993 192 K CA -1.139 55.141 56.287 -0.012 0.000 0.964 192 K CB 0.330 32.822 32.500 -0.014 0.000 0.925 192 K HN 0.310 nan 8.250 nan 0.000 0.487 193 P HA -0.230 nan 4.420 nan 0.000 0.218 193 P C 0.751 178.036 177.300 -0.026 0.000 1.148 193 P CA 1.313 64.401 63.100 -0.019 0.000 0.822 193 P CB 0.125 31.816 31.700 -0.015 0.000 0.784 194 E N -0.837 119.349 120.200 -0.024 0.000 2.427 194 E HA -0.027 4.324 4.350 0.001 0.000 0.196 194 E C 0.017 176.594 176.600 -0.038 0.000 1.028 194 E CA 0.621 57.005 56.400 -0.027 0.000 0.864 194 E CB -1.250 28.439 29.700 -0.018 0.000 0.813 194 E HN 0.095 nan 8.360 nan 0.000 0.514 195 T N 3.537 118.065 114.554 -0.043 0.000 2.834 195 T HA 0.081 4.432 4.350 0.001 0.000 0.298 195 T C 0.217 174.861 174.700 -0.094 0.000 0.966 195 T CA -0.283 61.781 62.100 -0.061 0.000 1.141 195 T CB 1.002 69.834 68.868 -0.059 0.000 0.905 195 T HN 0.079 nan 8.240 nan 0.000 0.535 196 Q N 1.895 121.627 119.800 -0.113 0.000 2.368 196 Q HA 0.435 4.775 4.340 0.001 0.000 0.237 196 Q C -0.303 175.556 176.000 -0.235 0.000 0.987 196 Q CA -0.328 55.379 55.803 -0.160 0.000 0.896 196 Q CB 1.133 29.766 28.738 -0.176 0.000 1.241 196 Q HN 0.392 nan 8.270 nan 0.000 0.485 197 V N 0.103 119.845 119.914 -0.286 0.000 2.604 197 V HA 0.730 4.850 4.120 0.001 0.000 0.305 197 V C 0.133 175.910 176.094 -0.529 0.000 1.043 197 V CA -0.775 61.279 62.300 -0.410 0.000 0.888 197 V CB 2.002 33.625 31.823 -0.333 0.000 0.995 197 V HN 0.847 nan 8.190 nan 0.000 0.429 198 G N 3.031 111.326 108.800 -0.842 0.000 2.482 198 G HA2 0.692 4.652 3.960 0.001 0.000 0.317 198 G HA3 0.692 4.652 3.960 0.001 0.000 0.317 198 G C -1.207 173.189 174.900 -0.839 0.000 1.241 198 G CA -0.735 43.550 45.100 -1.358 0.000 0.967 198 G HN 0.570 nan 8.290 nan 0.000 0.482 199 M N 1.179 120.523 119.600 -0.427 0.000 2.364 199 M HA 0.561 5.041 4.480 0.001 0.000 0.334 199 M C -1.134 175.275 176.300 0.180 0.000 1.107 199 M CA -0.884 54.371 55.300 -0.074 0.000 0.988 199 M CB 1.601 34.159 32.600 -0.071 0.000 1.673 199 M HN 0.631 nan 8.290 nan 0.000 0.441 200 H N 3.672 122.805 119.070 0.106 0.000 2.716 200 H HA 0.772 5.328 4.556 0.001 0.000 0.260 200 H C -1.407 173.918 175.328 -0.005 0.000 1.280 200 H CA -0.385 55.718 56.048 0.093 0.000 1.506 200 H CB 0.520 30.347 29.762 0.109 0.000 1.514 200 H HN 0.875 nan 8.280 nan 0.000 0.502 201 A N 3.911 126.623 122.820 -0.180 0.000 2.286 201 A HA 0.391 4.712 4.320 0.001 0.000 0.286 201 A C -0.600 176.807 177.584 -0.295 0.000 1.097 201 A CA -0.500 51.461 52.037 -0.127 0.000 0.821 201 A CB 0.565 19.521 19.000 -0.073 0.000 1.076 201 A HN 0.815 nan 8.150 nan 0.000 0.490 202 H N -0.594 118.453 119.070 -0.039 0.000 2.621 202 H HA 0.283 4.839 4.556 0.001 0.000 0.360 202 H C -0.568 174.797 175.328 0.062 0.000 1.163 202 H CA -0.219 55.816 56.048 -0.020 0.000 1.194 202 H CB 1.753 31.494 29.762 -0.034 0.000 1.649 202 H HN 0.908 nan 8.280 nan 0.000 0.532 203 H N 1.505 120.613 119.070 0.063 0.000 2.519 203 H HA 0.083 4.639 4.556 0.001 0.000 0.289 203 H C 0.774 176.120 175.328 0.030 0.000 1.040 203 H CA -0.101 55.963 56.048 0.027 0.000 1.165 203 H CB 0.031 29.799 29.762 0.010 0.000 1.462 203 H HN 0.479 nan 8.280 nan 0.000 0.555 204 N N 0.080 118.811 118.700 0.051 0.000 2.272 204 N HA -0.103 4.638 4.740 0.001 0.000 0.185 204 N C 0.950 176.420 175.510 -0.068 0.000 1.014 204 N CA 0.852 53.892 53.050 -0.018 0.000 0.870 204 N CB 0.202 38.677 38.487 -0.021 0.000 0.975 204 N HN 0.466 nan 8.380 nan 0.000 0.433 205 L N 0.527 121.701 121.223 -0.082 0.000 2.818 205 L HA 0.143 4.483 4.340 0.001 0.000 0.243 205 L C 0.476 177.254 176.870 -0.154 0.000 1.185 205 L CA -0.058 54.732 54.840 -0.083 0.000 0.988 205 L CB -0.103 41.932 42.059 -0.041 0.000 1.292 205 L HN 0.097 nan 8.230 nan 0.000 0.519 206 S N -0.682 114.808 115.700 -0.350 0.000 3.482 206 S HA -0.213 4.257 4.470 0.001 0.000 0.294 206 S C 0.333 174.791 174.600 -0.237 0.000 1.244 206 S CA 0.923 58.764 58.200 -0.599 0.000 0.911 206 S CB -2.197 60.816 63.200 -0.311 0.000 1.070 206 S HN 0.461 nan 8.310 nan 0.000 0.614 207 L N 0.318 121.518 121.223 -0.039 0.000 3.066 207 L HA 0.443 4.784 4.340 0.001 0.000 0.265 207 L C 2.296 179.274 176.870 0.180 0.000 1.232 207 L CA 0.119 55.012 54.840 0.088 0.000 1.031 207 L CB -0.301 41.781 42.059 0.038 0.000 1.379 207 L HN 0.444 nan 8.230 nan 0.000 0.563 208 G N 0.506 109.554 108.800 0.413 0.000 2.446 208 G HA2 -0.186 3.775 3.960 0.001 0.000 0.217 208 G HA3 -0.186 3.775 3.960 0.001 0.000 0.217 208 G C 1.389 176.342 174.900 0.087 0.000 1.168 208 G CA 1.005 46.226 45.100 0.202 0.000 0.771 208 G HN 0.168 nan 8.290 nan 0.000 0.551 209 V N 1.310 121.293 119.914 0.116 0.000 2.488 209 V HA 0.014 4.135 4.120 0.001 0.000 0.246 209 V C 3.272 179.472 176.094 0.177 0.000 1.046 209 V CA 1.678 64.069 62.300 0.152 0.000 1.053 209 V CB -0.617 31.285 31.823 0.132 0.000 0.679 209 V HN 0.476 nan 8.190 nan 0.000 0.458 210 A N 0.753 123.658 122.820 0.141 0.000 1.883 210 A HA -0.254 4.067 4.320 0.001 0.000 0.217 210 A C 2.060 179.718 177.584 0.123 0.000 1.186 210 A CA 2.243 54.350 52.037 0.117 0.000 0.624 210 A CB -0.719 18.332 19.000 0.085 0.000 0.822 210 A HN 0.567 nan 8.150 nan 0.000 0.444 211 N N 0.254 119.016 118.700 0.103 0.000 2.166 211 N HA -0.082 4.658 4.740 0.001 0.000 0.186 211 N C 1.928 177.494 175.510 0.094 0.000 1.019 211 N CA 1.529 54.629 53.050 0.084 0.000 0.856 211 N CB -0.437 38.086 38.487 0.060 0.000 0.993 211 N HN 0.462 nan 8.380 nan 0.000 0.426 212 S N 0.868 116.629 115.700 0.102 0.000 2.368 212 S HA 0.051 4.522 4.470 0.001 0.000 0.224 212 S C 2.075 176.859 174.600 0.307 0.000 1.029 212 S CA 0.475 58.731 58.200 0.093 0.000 0.988 212 S CB -0.091 63.063 63.200 -0.077 0.000 0.838 212 S HN 0.266 nan 8.310 nan 0.000 0.462 213 I N 1.128 121.940 120.570 0.402 0.000 2.163 213 I HA -0.159 4.011 4.170 0.001 0.000 0.243 213 I C 2.185 178.522 176.117 0.367 0.000 1.085 213 I CA 0.969 62.569 61.300 0.500 0.000 1.347 213 I CB -0.436 37.737 38.000 0.289 0.000 1.044 213 I HN 0.141 nan 8.210 nan 0.000 0.408 214 V N 0.906 120.951 119.914 0.218 0.000 2.358 214 V HA -0.282 3.838 4.120 0.001 0.000 0.246 214 V C 2.703 178.862 176.094 0.109 0.000 1.047 214 V CA 1.886 64.274 62.300 0.146 0.000 1.035 214 V CB -0.962 30.922 31.823 0.101 0.000 0.658 214 V HN 0.497 nan 8.190 nan 0.000 0.452 215 A N -0.124 122.753 122.820 0.096 0.000 1.883 215 A HA -0.191 4.129 4.320 0.001 0.000 0.217 215 A C 2.392 179.982 177.584 0.010 0.000 1.186 215 A CA 2.285 54.348 52.037 0.043 0.000 0.624 215 A CB -0.741 18.270 19.000 0.017 0.000 0.822 215 A HN 0.347 nan 8.150 nan 0.000 0.444 216 V N 0.050 119.980 119.914 0.028 0.000 2.343 216 V HA -0.260 3.861 4.120 0.001 0.000 0.247 216 V C 2.342 178.339 176.094 -0.161 0.000 1.051 216 V CA 2.242 64.471 62.300 -0.119 0.000 1.036 216 V CB -0.884 30.788 31.823 -0.251 0.000 0.654 216 V HN 0.649 nan 8.190 nan 0.000 0.451 217 E N -0.212 119.979 120.200 -0.014 0.000 2.204 217 E HA -0.178 4.173 4.350 0.001 0.000 0.195 217 E C 1.779 178.373 176.600 -0.009 0.000 0.990 217 E CA 0.856 57.267 56.400 0.019 0.000 0.821 217 E CB -0.047 29.734 29.700 0.135 0.000 0.750 217 E HN 0.550 nan 8.360 nan 0.000 0.477 218 E N -0.525 119.673 120.200 -0.004 0.000 2.445 218 E HA 0.040 4.391 4.350 0.001 0.000 0.189 218 E C 0.926 177.508 176.600 -0.029 0.000 1.069 218 E CA 0.477 56.873 56.400 -0.006 0.000 0.871 218 E CB 0.905 30.614 29.700 0.015 0.000 0.991 218 E HN 0.392 nan 8.360 nan 0.000 0.481 219 G N 0.965 109.726 108.800 -0.066 0.000 2.179 219 G HA2 -0.265 3.696 3.960 0.001 0.000 0.220 219 G HA3 -0.265 3.696 3.960 0.001 0.000 0.220 219 G C 0.501 175.344 174.900 -0.095 0.000 0.990 219 G CA -0.015 45.037 45.100 -0.080 0.000 0.646 219 G HN 0.376 nan 8.290 nan 0.000 0.517 220 C N 1.141 120.381 119.300 -0.100 0.000 2.676 220 C HA 0.483 4.944 4.460 0.001 0.000 0.416 220 C C 1.740 176.647 174.990 -0.138 0.000 1.299 220 C CA 0.550 59.489 59.018 -0.130 0.000 2.048 220 C CB 0.085 27.752 27.740 -0.122 0.000 2.713 220 C HN 0.510 nan 8.230 nan 0.000 0.624 221 D N 1.864 122.169 120.400 -0.159 0.000 2.323 221 D HA 0.068 4.708 4.640 0.001 0.000 0.218 221 D C 0.445 176.698 176.300 -0.078 0.000 0.973 221 D CA 0.804 54.735 54.000 -0.115 0.000 0.890 221 D CB 0.204 40.927 40.800 -0.130 0.000 1.011 221 D HN 0.601 nan 8.370 nan 0.000 0.499 222 R N 0.764 121.160 120.500 -0.174 0.000 2.637 222 R HA 0.602 4.943 4.340 0.001 0.000 0.291 222 R C -0.933 175.304 176.300 -0.106 0.000 0.963 222 R CA -0.615 55.429 56.100 -0.094 0.000 0.901 222 R CB 3.026 33.175 30.300 -0.252 0.000 1.160 222 R HN -0.207 nan 8.270 nan 0.000 0.457 223 V N 2.558 122.488 119.914 0.026 0.000 2.444 223 V HA 0.181 4.302 4.120 0.001 0.000 0.294 223 V C -0.687 175.423 176.094 0.026 0.000 1.022 223 V CA -0.911 61.335 62.300 -0.090 0.000 0.850 223 V CB 1.910 33.490 31.823 -0.405 0.000 0.992 223 V HN 0.638 nan 8.190 nan 0.000 0.426 224 D N 3.499 123.970 120.400 0.118 0.000 2.256 224 D HA 0.801 5.441 4.640 0.001 0.000 0.250 224 D C 0.088 176.317 176.300 -0.119 0.000 1.093 224 D CA 0.425 54.491 54.000 0.110 0.000 0.882 224 D CB 1.972 42.939 40.800 0.278 0.000 1.185 224 D HN 0.882 nan 8.370 nan 0.000 0.437 225 A N 1.033 123.794 122.820 -0.098 0.000 2.581 225 A HA 0.777 5.098 4.320 0.001 0.000 0.290 225 A C -1.140 176.397 177.584 -0.079 0.000 1.119 225 A CA -0.653 51.296 52.037 -0.146 0.000 0.670 225 A CB 1.314 20.224 19.000 -0.150 0.000 1.280 225 A HN 0.525 nan 8.150 nan 0.000 0.425 226 S N -0.567 115.086 115.700 -0.078 0.000 2.556 226 S HA 0.694 5.164 4.470 0.001 0.000 0.271 226 S C -0.901 173.684 174.600 -0.026 0.000 1.135 226 S CA -0.748 57.431 58.200 -0.035 0.000 0.858 226 S CB 0.777 63.966 63.200 -0.019 0.000 1.114 226 S HN 0.861 nan 8.310 nan 0.000 0.468 227 L N 2.088 123.308 121.223 -0.005 0.000 2.513 227 L HA 0.419 4.759 4.340 0.001 0.000 0.272 227 L C 1.339 178.210 176.870 0.002 0.000 1.187 227 L CA 0.589 55.429 54.840 0.000 0.000 0.895 227 L CB 0.303 42.367 42.059 0.009 0.000 1.147 227 L HN 1.335 nan 8.230 nan 0.000 0.483 228 A N 2.952 125.768 122.820 -0.008 0.000 2.945 228 A HA -0.185 4.135 4.320 0.001 0.000 0.263 228 A C 1.430 179.001 177.584 -0.021 0.000 1.293 228 A CA 1.109 53.142 52.037 -0.007 0.000 0.944 228 A CB -2.171 16.836 19.000 0.012 0.000 1.093 228 A HN 1.743 nan 8.150 nan 0.000 0.786 229 G N -2.822 105.950 108.800 -0.046 0.000 2.148 229 G HA2 -0.136 3.825 3.960 0.001 0.000 0.254 229 G HA3 -0.136 3.825 3.960 0.001 0.000 0.254 229 G C 0.225 175.118 174.900 -0.013 0.000 0.981 229 G CA 1.075 46.135 45.100 -0.067 0.000 0.670 229 G HN 2.153 nan 8.290 nan 0.000 0.528 230 M N 1.023 120.631 119.600 0.013 0.000 2.394 230 M HA 0.441 4.922 4.480 0.001 0.000 0.394 230 M C 0.928 177.265 176.300 0.061 0.000 1.611 230 M CA 1.542 56.867 55.300 0.042 0.000 0.941 230 M CB -0.388 32.254 32.600 0.070 0.000 2.094 230 M HN 1.492 nan 8.290 nan 0.000 0.485 231 G N 3.043 111.893 108.800 0.083 0.000 2.315 231 G HA2 0.569 4.529 3.960 0.001 0.000 0.294 231 G HA3 0.569 4.529 3.960 0.001 0.000 0.294 231 G C -1.665 173.345 174.900 0.182 0.000 1.300 231 G CA -0.548 44.649 45.100 0.160 0.000 0.843 231 G HN 0.979 nan 8.290 nan 0.000 0.527 232 A N -0.714 122.261 122.820 0.259 0.000 2.466 232 A HA 0.721 5.041 4.320 0.001 0.000 0.238 232 A C 1.725 179.310 177.584 0.002 0.000 1.074 232 A CA 1.895 53.961 52.037 0.047 0.000 0.774 232 A CB -0.263 18.602 19.000 -0.226 0.000 1.015 232 A HN 2.875 nan 8.150 nan 0.000 0.498 233 G N 0.582 109.347 108.800 -0.058 0.000 2.591 233 G HA2 0.049 4.010 3.960 0.001 0.000 0.298 233 G HA3 0.049 4.010 3.960 0.001 0.000 0.298 233 G C 1.222 176.140 174.900 0.030 0.000 1.195 233 G CA 1.339 46.415 45.100 -0.040 0.000 0.989 233 G HN 2.199 nan 8.290 nan 0.000 0.551 234 A N 0.754 123.611 122.820 0.060 0.000 2.235 234 A HA 0.602 4.922 4.320 0.001 0.000 0.208 234 A C 2.065 179.741 177.584 0.153 0.000 1.172 234 A CA 1.858 53.952 52.037 0.095 0.000 0.786 234 A CB -0.954 18.091 19.000 0.076 0.000 0.804 234 A HN 2.892 nan 8.150 nan 0.000 0.479 235 G N -0.913 107.990 108.800 0.172 0.000 2.566 235 G HA2 -0.100 3.860 3.960 0.001 0.000 0.599 235 G HA3 -0.100 3.860 3.960 0.001 0.000 0.599 235 G C -0.622 174.346 174.900 0.113 0.000 1.292 235 G CA -0.353 44.836 45.100 0.147 0.000 0.922 235 G HN 0.505 nan 8.290 nan 0.000 0.514 236 N N -0.056 118.579 118.700 -0.108 0.000 2.364 236 N HA 0.623 5.363 4.740 0.001 0.000 0.264 236 N C 0.811 176.152 175.510 -0.283 0.000 1.263 236 N CA 0.316 53.136 53.050 -0.384 0.000 0.959 236 N CB 0.570 38.836 38.487 -0.369 0.000 1.204 236 N HN 1.309 nan 8.380 nan 0.000 0.550 237 A N 1.153 123.785 122.820 -0.314 0.000 2.546 237 A HA 0.164 4.484 4.320 0.001 0.000 0.243 237 A C -2.112 175.333 177.584 -0.232 0.000 1.063 237 A CA -0.730 51.145 52.037 -0.269 0.000 0.757 237 A CB -0.460 18.401 19.000 -0.230 0.000 0.991 237 A HN 0.443 nan 8.150 nan 0.000 0.503 238 P HA 0.044 nan 4.420 nan 0.000 0.270 238 P C 0.805 178.075 177.300 -0.051 0.000 1.242 238 P CA -0.289 62.722 63.100 -0.148 0.000 0.768 238 P CB 0.875 32.473 31.700 -0.170 0.000 0.820 239 L N 5.276 126.482 121.223 -0.028 0.000 2.042 239 L HA -0.218 4.123 4.340 0.001 0.000 0.210 239 L C 2.256 179.154 176.870 0.046 0.000 1.076 239 L CA 2.069 56.927 54.840 0.031 0.000 0.749 239 L CB -1.015 41.051 42.059 0.012 0.000 0.893 239 L HN 0.368 nan 8.230 nan 0.000 0.432 240 E N -0.755 119.445 120.200 0.001 0.000 2.150 240 E HA -0.150 4.201 4.350 0.001 0.000 0.193 240 E C 1.973 178.545 176.600 -0.048 0.000 0.985 240 E CA 1.798 58.181 56.400 -0.027 0.000 0.814 240 E CB -0.968 28.720 29.700 -0.021 0.000 0.752 240 E HN 0.431 nan 8.360 nan 0.000 0.466 241 V N 0.942 120.840 119.914 -0.026 0.000 2.323 241 V HA -0.181 3.939 4.120 0.001 0.000 0.244 241 V C 2.313 178.383 176.094 -0.039 0.000 1.041 241 V CA 1.732 64.009 62.300 -0.038 0.000 1.025 241 V CB -0.910 30.895 31.823 -0.030 0.000 0.656 241 V HN 0.162 nan 8.190 nan 0.000 0.451 242 F N 0.767 120.653 119.950 -0.105 0.000 2.091 242 F HA -0.227 4.300 4.527 0.001 0.000 0.299 242 F C 2.200 177.922 175.800 -0.130 0.000 1.103 242 F CA 1.766 59.714 58.000 -0.087 0.000 1.228 242 F CB -0.198 38.774 39.000 -0.048 0.000 0.984 242 F HN 0.022 nan 8.300 nan 0.000 0.477 243 I N 0.653 121.103 120.570 -0.199 0.000 2.315 243 I HA -0.228 3.942 4.170 0.001 0.000 0.248 243 I C 2.740 178.571 176.117 -0.476 0.000 1.117 243 I CA 1.351 62.385 61.300 -0.445 0.000 1.404 243 I CB -2.159 35.642 38.000 -0.333 0.000 1.071 243 I HN 0.269 nan 8.210 nan 0.000 0.419 244 A N 0.726 123.355 122.820 -0.319 0.000 1.902 244 A HA -0.144 4.177 4.320 0.001 0.000 0.217 244 A C 2.549 179.948 177.584 -0.309 0.000 1.181 244 A CA 1.843 53.713 52.037 -0.277 0.000 0.623 244 A CB -0.899 17.987 19.000 -0.189 0.000 0.818 244 A HN 0.243 nan 8.150 nan 0.000 0.443 245 V N -0.195 119.505 119.914 -0.356 0.000 2.307 245 V HA -0.218 3.902 4.120 0.001 0.000 0.245 245 V C 3.073 178.807 176.094 -0.599 0.000 1.045 245 V CA 1.860 63.910 62.300 -0.416 0.000 1.024 245 V CB -1.330 30.265 31.823 -0.381 0.000 0.651 245 V HN 0.616 nan 8.190 nan 0.000 0.449 246 A N 0.092 122.472 122.820 -0.734 0.000 1.917 246 A HA -0.314 4.006 4.320 0.001 0.000 0.219 246 A C 2.193 179.571 177.584 -0.343 0.000 1.182 246 A CA 2.350 53.994 52.037 -0.655 0.000 0.633 246 A CB -0.578 18.141 19.000 -0.468 0.000 0.819 246 A HN 0.588 nan 8.150 nan 0.000 0.448 247 E N -0.155 119.890 120.200 -0.259 0.000 2.077 247 E HA -0.177 4.174 4.350 0.001 0.000 0.193 247 E C 2.165 178.678 176.600 -0.145 0.000 0.989 247 E CA 1.338 57.692 56.400 -0.076 0.000 0.800 247 E CB -0.136 29.517 29.700 -0.077 0.000 0.746 247 E HN 0.424 nan 8.360 nan 0.000 0.452 248 R N -0.101 120.263 120.500 -0.227 0.000 2.148 248 R HA -0.015 4.326 4.340 0.001 0.000 0.227 248 R C 2.269 178.425 176.300 -0.240 0.000 1.103 248 R CA 0.810 56.790 56.100 -0.200 0.000 0.983 248 R CB -0.499 29.682 30.300 -0.198 0.000 0.874 248 R HN 0.338 nan 8.270 nan 0.000 0.451 249 L N -0.379 120.599 121.223 -0.410 0.000 2.554 249 L HA 0.116 4.456 4.340 0.001 0.000 0.226 249 L C 1.105 177.819 176.870 -0.260 0.000 1.137 249 L CA 0.630 55.175 54.840 -0.490 0.000 0.863 249 L CB -0.156 41.224 42.059 -1.132 0.000 0.985 249 L HN 0.367 nan 8.230 nan 0.000 0.451 250 G N -1.621 107.102 108.800 -0.128 0.000 2.136 250 G HA2 -0.234 3.727 3.960 0.001 0.000 0.242 250 G HA3 -0.234 3.727 3.960 0.001 0.000 0.242 250 G C -0.193 174.836 174.900 0.215 0.000 0.989 250 G CA -0.537 44.589 45.100 0.042 0.000 0.682 250 G HN 0.129 nan 8.290 nan 0.000 0.522 251 W N 0.515 121.823 121.300 0.013 0.000 2.170 251 W HA 0.545 5.205 4.660 0.001 0.000 0.336 251 W C 0.571 177.112 176.519 0.036 0.000 1.283 251 W CA -1.435 55.928 57.345 0.029 0.000 1.224 251 W CB 0.259 29.734 29.460 0.024 0.000 1.132 251 W HN 0.170 nan 8.180 nan 0.000 0.571 252 N N 3.029 121.853 118.700 0.207 0.000 2.555 252 N HA -0.046 4.694 4.740 0.001 0.000 0.244 252 N C 1.006 176.559 175.510 0.071 0.000 1.114 252 N CA 0.117 53.196 53.050 0.048 0.000 0.963 252 N CB -0.169 38.331 38.487 0.022 0.000 1.276 252 N HN 0.471 nan 8.380 nan 0.000 0.510 253 H N 1.764 120.900 119.070 0.110 0.000 2.639 253 H HA 0.204 4.761 4.556 0.001 0.000 0.267 253 H C 0.979 176.350 175.328 0.073 0.000 0.958 253 H CA 0.562 56.681 56.048 0.118 0.000 1.221 253 H CB 0.101 29.941 29.762 0.130 0.000 1.446 253 H HN 0.484 nan 8.280 nan 0.000 0.512 254 G N 2.144 110.772 108.800 -0.287 0.000 2.203 254 G HA2 -0.333 3.627 3.960 0.001 0.000 0.263 254 G HA3 -0.333 3.627 3.960 0.001 0.000 0.263 254 G C 0.449 175.346 174.900 -0.004 0.000 1.012 254 G CA 1.044 46.058 45.100 -0.143 0.000 0.749 254 G HN 0.916 nan 8.290 nan 0.000 0.512 255 T N -3.184 111.495 114.554 0.210 0.000 2.938 255 T HA 0.599 4.950 4.350 0.001 0.000 0.285 255 T C -0.574 174.218 174.700 0.153 0.000 1.028 255 T CA -0.122 62.084 62.100 0.177 0.000 1.005 255 T CB 2.564 71.551 68.868 0.198 0.000 1.157 255 T HN 0.101 nan 8.240 nan 0.000 0.550 256 D N 0.519 120.957 120.400 0.063 0.000 2.412 256 D HA 0.307 4.947 4.640 0.001 0.000 0.224 256 D C 1.035 177.338 176.300 0.006 0.000 1.093 256 D CA -0.735 53.289 54.000 0.040 0.000 0.850 256 D CB 0.850 41.664 40.800 0.023 0.000 1.046 256 D HN 0.446 nan 8.370 nan 0.000 0.507 257 L N 5.305 126.492 121.223 -0.060 0.000 1.989 257 L HA -0.187 4.153 4.340 0.001 0.000 0.211 257 L C 1.140 177.918 176.870 -0.154 0.000 1.071 257 L CA 1.912 56.637 54.840 -0.192 0.000 0.749 257 L CB -0.774 41.051 42.059 -0.389 0.000 0.890 257 L HN 0.577 nan 8.230 nan 0.000 0.431 258 Y N -0.051 120.249 120.300 0.000 0.000 2.224 258 Y HA -0.170 4.380 4.550 0.001 0.000 0.289 258 Y C 2.636 178.533 175.900 -0.005 0.000 1.146 258 Y CA 1.546 59.642 58.100 -0.005 0.000 1.182 258 Y CB -1.483 36.974 38.460 -0.004 0.000 0.983 258 Y HN 0.222 nan 8.280 nan 0.000 0.524 259 T N 0.506 115.136 114.554 0.126 0.000 2.720 259 T HA -0.187 4.164 4.350 0.001 0.000 0.268 259 T C 2.101 176.828 174.700 0.046 0.000 1.037 259 T CA 1.525 63.666 62.100 0.069 0.000 1.144 259 T CB -0.572 68.319 68.868 0.038 0.000 0.864 259 T HN 0.238 nan 8.240 nan 0.000 0.444 260 L N -0.031 121.209 121.223 0.029 0.000 2.056 260 L HA -0.009 4.332 4.340 0.001 0.000 0.207 260 L C 2.720 179.603 176.870 0.022 0.000 1.078 260 L CA 1.180 56.029 54.840 0.014 0.000 0.749 260 L CB -0.544 41.511 42.059 -0.006 0.000 0.901 260 L HN 0.269 nan 8.230 nan 0.000 0.433 261 M N -0.461 119.160 119.600 0.036 0.000 2.117 261 M HA -0.214 4.267 4.480 0.001 0.000 0.262 261 M C 1.763 178.097 176.300 0.056 0.000 1.065 261 M CA 1.558 56.888 55.300 0.051 0.000 1.114 261 M CB -0.427 32.233 32.600 0.099 0.000 1.361 261 M HN 0.185 nan 8.290 nan 0.000 0.408 262 D N 0.425 120.865 120.400 0.067 0.000 2.117 262 D HA -0.053 4.588 4.640 0.001 0.000 0.198 262 D C 2.020 178.339 176.300 0.032 0.000 0.982 262 D CA 1.563 55.592 54.000 0.047 0.000 0.828 262 D CB -0.184 40.643 40.800 0.045 0.000 0.967 262 D HN 0.312 nan 8.370 nan 0.000 0.464 263 A N 1.013 123.851 122.820 0.029 0.000 1.933 263 A HA -0.054 4.266 4.320 0.001 0.000 0.218 263 A C 2.299 179.895 177.584 0.021 0.000 1.175 263 A CA 2.150 54.199 52.037 0.020 0.000 0.628 263 A CB -0.692 18.316 19.000 0.014 0.000 0.814 263 A HN 0.227 nan 8.150 nan 0.000 0.444 264 A N -0.194 122.638 122.820 0.021 0.000 1.883 264 A HA -0.192 4.128 4.320 0.001 0.000 0.217 264 A C 1.750 179.348 177.584 0.023 0.000 1.186 264 A CA 2.094 54.143 52.037 0.019 0.000 0.624 264 A CB -0.480 18.528 19.000 0.014 0.000 0.822 264 A HN 0.438 nan 8.150 nan 0.000 0.444 265 D N -1.014 119.400 120.400 0.023 0.000 2.327 265 D HA 0.028 4.668 4.640 0.001 0.000 0.205 265 D C 0.962 177.275 176.300 0.022 0.000 0.989 265 D CA 0.666 54.679 54.000 0.022 0.000 0.873 265 D CB -0.077 40.736 40.800 0.021 0.000 0.955 265 D HN 0.339 nan 8.370 nan 0.000 0.515 266 D N -0.527 119.886 120.400 0.022 0.000 2.240 266 D HA 0.125 4.766 4.640 0.001 0.000 0.206 266 D C 1.991 178.305 176.300 0.024 0.000 0.963 266 D CA 0.424 54.436 54.000 0.020 0.000 0.863 266 D CB 0.651 41.462 40.800 0.017 0.000 0.973 266 D HN 0.254 nan 8.370 nan 0.000 0.501 267 I N -0.520 120.066 120.570 0.026 0.000 3.136 267 I HA -0.041 4.129 4.170 0.001 0.000 0.262 267 I C 2.085 178.230 176.117 0.047 0.000 1.132 267 I CA 0.236 61.555 61.300 0.032 0.000 1.450 267 I CB 0.188 38.202 38.000 0.023 0.000 1.315 267 I HN -0.206 nan 8.210 nan 0.000 0.460 268 V N 1.075 121.016 119.914 0.046 0.000 2.379 268 V HA -0.111 4.009 4.120 0.001 0.000 0.243 268 V C 2.564 178.692 176.094 0.056 0.000 1.035 268 V CA 1.520 63.860 62.300 0.066 0.000 1.035 268 V CB -0.653 31.206 31.823 0.059 0.000 0.673 268 V HN 0.321 nan 8.190 nan 0.000 0.457 269 R N 0.548 121.071 120.500 0.038 0.000 2.091 269 R HA -0.159 4.181 4.340 0.001 0.000 0.238 269 R C -0.238 176.077 176.300 0.025 0.000 1.136 269 R CA 1.953 58.070 56.100 0.028 0.000 0.959 269 R CB -1.238 29.075 30.300 0.023 0.000 0.856 269 R HN 0.430 nan 8.270 nan 0.000 0.437 270 P HA -0.104 nan 4.420 nan 0.000 0.222 270 P C 0.722 178.037 177.300 0.025 0.000 1.147 270 P CA 1.073 64.188 63.100 0.025 0.000 0.790 270 P CB 0.018 31.735 31.700 0.027 0.000 0.780 271 L N -1.560 119.684 121.223 0.035 0.000 2.478 271 L HA -0.019 4.322 4.340 0.001 0.000 0.223 271 L C 1.106 177.969 176.870 -0.012 0.000 1.140 271 L CA 0.389 55.245 54.840 0.026 0.000 0.842 271 L CB -0.694 41.407 42.059 0.070 0.000 0.953 271 L HN 0.045 nan 8.230 nan 0.000 0.452 272 Q N 1.138 120.933 119.800 -0.009 0.000 2.311 272 Q HA -0.061 4.280 4.340 0.001 0.000 0.272 272 Q C 0.450 176.436 176.000 -0.023 0.000 1.012 272 Q CA 0.161 55.949 55.803 -0.025 0.000 0.891 272 Q CB 0.800 29.532 28.738 -0.010 0.000 1.201 272 Q HN 0.235 nan 8.270 nan 0.000 0.391 273 D N 1.812 122.190 120.400 -0.036 0.000 2.417 273 D HA -0.023 4.618 4.640 0.001 0.000 0.207 273 D C 0.128 176.415 176.300 -0.022 0.000 1.075 273 D CA 0.079 54.063 54.000 -0.026 0.000 0.851 273 D CB 0.634 41.416 40.800 -0.030 0.000 0.976 273 D HN 0.150 nan 8.370 nan 0.000 0.505 274 R N 1.847 122.332 120.500 -0.026 0.000 2.473 274 R HA 0.327 4.667 4.340 0.001 0.000 0.303 274 R C -2.962 173.332 176.300 -0.011 0.000 1.002 274 R CA -1.844 54.246 56.100 -0.018 0.000 0.884 274 R CB 1.429 31.715 30.300 -0.024 0.000 1.173 274 R HN -0.082 nan 8.270 nan 0.000 0.464 275 P HA -0.006 nan 4.420 nan 0.000 0.264 275 P C -0.225 177.082 177.300 0.012 0.000 1.193 275 P CA -0.155 62.948 63.100 0.006 0.000 0.763 275 P CB 0.868 32.574 31.700 0.009 0.000 0.810 276 V N 5.724 125.648 119.914 0.018 0.000 2.338 276 V HA 0.208 4.328 4.120 0.001 0.000 0.255 276 V C 1.049 177.174 176.094 0.051 0.000 1.082 276 V CA 0.214 62.534 62.300 0.032 0.000 0.951 276 V CB -1.102 30.740 31.823 0.031 0.000 1.102 276 V HN 0.721 nan 8.190 nan 0.000 0.489 277 R N 2.558 123.090 120.500 0.052 0.000 2.733 277 R HA 0.702 5.042 4.340 0.001 0.000 0.272 277 R C -1.795 174.531 176.300 0.043 0.000 1.029 277 R CA -1.043 55.094 56.100 0.062 0.000 0.888 277 R CB 1.680 32.004 30.300 0.039 0.000 1.251 277 R HN 0.067 nan 8.270 nan 0.000 0.464 278 V N 2.446 122.375 119.914 0.025 0.000 2.427 278 V HA 0.202 4.323 4.120 0.001 0.000 0.268 278 V C -0.468 175.619 176.094 -0.011 0.000 1.046 278 V CA 0.278 62.568 62.300 -0.016 0.000 0.970 278 V CB 0.213 31.991 31.823 -0.074 0.000 1.001 278 V HN 0.912 nan 8.190 nan 0.000 0.476 279 D N 3.472 123.867 120.400 -0.009 0.000 2.867 279 D HA 0.277 4.917 4.640 0.001 0.000 0.308 279 D C 1.013 177.306 176.300 -0.013 0.000 1.202 279 D CA -0.907 53.088 54.000 -0.009 0.000 1.035 279 D CB 0.719 41.518 40.800 -0.002 0.000 1.427 279 D HN 0.093 nan 8.370 nan 0.000 0.570 280 R N -0.291 120.201 120.500 -0.013 0.000 2.096 280 R HA -0.200 4.140 4.340 0.001 0.000 0.240 280 R C 1.243 177.534 176.300 -0.014 0.000 1.139 280 R CA 1.965 58.054 56.100 -0.020 0.000 0.952 280 R CB -0.134 30.156 30.300 -0.017 0.000 0.854 280 R HN 0.447 nan 8.270 nan 0.000 0.436 281 E N -0.444 119.755 120.200 -0.002 0.000 2.028 281 E HA -0.122 4.228 4.350 0.001 0.000 0.191 281 E C 2.061 178.665 176.600 0.008 0.000 0.988 281 E CA 2.113 58.518 56.400 0.008 0.000 0.799 281 E CB -0.291 29.419 29.700 0.015 0.000 0.755 281 E HN 0.599 nan 8.360 nan 0.000 0.447 282 T N -0.585 113.971 114.554 0.003 0.000 2.904 282 T HA -0.071 4.279 4.350 0.001 0.000 0.267 282 T C 1.840 176.537 174.700 -0.006 0.000 1.059 282 T CA 0.678 62.778 62.100 -0.001 0.000 1.137 282 T CB -0.258 68.612 68.868 0.004 0.000 0.879 282 T HN 0.056 nan 8.240 nan 0.000 0.467 283 L N 2.260 123.478 121.223 -0.009 0.000 2.083 283 L HA 0.259 4.600 4.340 0.001 0.000 0.209 283 L C 2.613 179.496 176.870 0.022 0.000 1.083 283 L CA 1.862 56.699 54.840 -0.004 0.000 0.752 283 L CB -1.215 40.833 42.059 -0.019 0.000 0.899 283 L HN 0.378 nan 8.230 nan 0.000 0.433 284 G N -0.549 108.256 108.800 0.009 0.000 2.432 284 G HA2 -0.231 3.730 3.960 0.001 0.000 0.219 284 G HA3 -0.231 3.730 3.960 0.001 0.000 0.219 284 G C 1.587 176.519 174.900 0.053 0.000 1.135 284 G CA 1.055 46.172 45.100 0.029 0.000 0.767 284 G HN 0.448 nan 8.290 nan 0.000 0.550 285 L N 0.646 121.881 121.223 0.020 0.000 2.017 285 L HA 0.014 4.355 4.340 0.001 0.000 0.208 285 L C 3.175 180.026 176.870 -0.032 0.000 1.073 285 L CA 1.197 56.031 54.840 -0.009 0.000 0.745 285 L CB -0.675 41.356 42.059 -0.048 0.000 0.894 285 L HN 0.307 nan 8.230 nan 0.000 0.432 286 G N -1.389 107.398 108.800 -0.023 0.000 2.408 286 G HA2 -0.326 3.634 3.960 0.001 0.000 0.217 286 G HA3 -0.326 3.634 3.960 0.001 0.000 0.217 286 G C 1.507 176.389 174.900 -0.030 0.000 1.150 286 G CA 0.608 45.677 45.100 -0.051 0.000 0.776 286 G HN 0.334 nan 8.290 nan 0.000 0.542 287 Y N 1.759 122.013 120.300 -0.076 0.000 2.200 287 Y HA 0.108 4.659 4.550 0.001 0.000 0.290 287 Y C 2.814 178.678 175.900 -0.061 0.000 1.137 287 Y CA 1.506 59.570 58.100 -0.060 0.000 1.163 287 Y CB -0.097 38.339 38.460 -0.041 0.000 0.988 287 Y HN 0.222 nan 8.280 nan 0.000 0.518 288 A N -0.402 122.478 122.820 0.100 0.000 2.123 288 A HA 0.270 4.590 4.320 0.001 0.000 0.214 288 A C 1.682 179.245 177.584 -0.034 0.000 1.152 288 A CA 0.805 52.852 52.037 0.018 0.000 0.728 288 A CB -1.199 17.825 19.000 0.039 0.000 0.814 288 A HN 0.917 nan 8.150 nan 0.000 0.464 289 G N -0.727 108.013 108.800 -0.101 0.000 2.289 289 G HA2 -0.112 3.848 3.960 0.001 0.000 0.280 289 G HA3 -0.112 3.848 3.960 0.001 0.000 0.280 289 G C -0.154 174.749 174.900 0.005 0.000 1.089 289 G CA 0.155 45.139 45.100 -0.193 0.000 0.939 289 G HN 0.807 nan 8.290 nan 0.000 0.499 290 V N 0.721 120.613 119.914 -0.038 0.000 2.427 290 V HA 0.422 4.543 4.120 0.001 0.000 0.286 290 V C 0.743 176.719 176.094 -0.197 0.000 1.034 290 V CA -1.240 61.036 62.300 -0.040 0.000 0.893 290 V CB 1.424 33.267 31.823 0.033 0.000 0.982 290 V HN 0.411 nan 8.190 nan 0.000 0.452 291 Y N 3.504 123.498 120.300 -0.510 0.000 2.887 291 Y HA -0.158 4.392 4.550 0.001 0.000 0.350 291 Y C 1.805 177.332 175.900 -0.621 0.000 1.294 291 Y CA 0.961 58.667 58.100 -0.657 0.000 1.622 291 Y CB 0.654 38.539 38.460 -0.958 0.000 1.201 291 Y HN 0.797 nan 8.280 nan 0.000 0.546 292 S N 2.092 117.316 115.700 -0.793 0.000 2.419 292 S HA -0.214 4.257 4.470 0.001 0.000 0.233 292 S C 2.124 176.510 174.600 -0.356 0.000 1.016 292 S CA 1.257 59.141 58.200 -0.527 0.000 0.974 292 S CB -0.378 62.416 63.200 -0.676 0.000 0.786 292 S HN 0.864 nan 8.310 nan 0.000 0.492 293 S N 1.218 116.670 115.700 -0.414 0.000 2.469 293 S HA -0.036 4.434 4.470 0.001 0.000 0.238 293 S C 1.352 176.114 174.600 0.270 0.000 0.998 293 S CA 0.590 58.649 58.200 -0.235 0.000 0.957 293 S CB -0.687 62.290 63.200 -0.371 0.000 0.764 293 S HN 0.368 nan 8.310 nan 0.000 0.514 294 F N 1.388 121.422 119.950 0.139 0.000 2.408 294 F HA 0.148 4.675 4.527 0.001 0.000 0.300 294 F C 1.916 177.795 175.800 0.133 0.000 1.090 294 F CA -0.650 57.466 58.000 0.193 0.000 1.427 294 F CB -1.353 37.737 39.000 0.150 0.000 1.070 294 F HN 0.265 nan 8.300 nan 0.000 0.549 295 L N 0.994 122.344 121.223 0.212 0.000 1.951 295 L HA -0.257 4.083 4.340 0.001 0.000 0.222 295 L C 2.618 179.534 176.870 0.075 0.000 1.078 295 L CA 2.009 56.914 54.840 0.108 0.000 0.778 295 L CB -0.582 41.495 42.059 0.030 0.000 0.893 295 L HN -0.063 nan 8.230 nan 0.000 0.436 296 R N -1.019 119.480 120.500 -0.002 0.000 2.096 296 R HA -0.133 4.208 4.340 0.001 0.000 0.235 296 R C 2.244 178.491 176.300 -0.087 0.000 1.127 296 R CA 1.438 57.486 56.100 -0.086 0.000 0.968 296 R CB -1.109 29.081 30.300 -0.183 0.000 0.861 296 R HN 0.639 nan 8.270 nan 0.000 0.440 297 H N 0.393 119.529 119.070 0.110 0.000 2.389 297 H HA 0.043 4.600 4.556 0.001 0.000 0.299 297 H C 1.965 177.334 175.328 0.068 0.000 1.081 297 H CA 1.416 57.519 56.048 0.092 0.000 1.345 297 H CB -0.032 29.789 29.762 0.098 0.000 1.393 297 H HN 0.227 nan 8.280 nan 0.000 0.520 298 A N 1.107 124.038 122.820 0.184 0.000 1.968 298 A HA -0.114 4.206 4.320 0.001 0.000 0.217 298 A C 2.258 179.898 177.584 0.094 0.000 1.169 298 A CA 1.061 53.172 52.037 0.124 0.000 0.638 298 A CB -0.174 18.902 19.000 0.127 0.000 0.812 298 A HN 0.403 nan 8.150 nan 0.000 0.446 299 E N -0.337 119.906 120.200 0.072 0.000 2.150 299 E HA -0.101 4.250 4.350 0.001 0.000 0.193 299 E C 1.743 178.371 176.600 0.047 0.000 0.985 299 E CA 0.952 57.381 56.400 0.048 0.000 0.814 299 E CB -0.215 29.501 29.700 0.025 0.000 0.752 299 E HN 0.688 nan 8.360 nan 0.000 0.466 300 I N 0.989 121.590 120.570 0.053 0.000 2.315 300 I HA -0.232 3.939 4.170 0.001 0.000 0.248 300 I C 2.467 178.624 176.117 0.066 0.000 1.117 300 I CA 0.822 62.153 61.300 0.051 0.000 1.404 300 I CB -0.148 37.892 38.000 0.066 0.000 1.071 300 I HN 0.072 nan 8.210 nan 0.000 0.419 301 A N 0.569 123.460 122.820 0.118 0.000 1.897 301 A HA -0.087 4.233 4.320 0.001 0.000 0.215 301 A C 2.539 180.241 177.584 0.196 0.000 1.181 301 A CA 1.525 53.685 52.037 0.204 0.000 0.620 301 A CB -0.774 18.351 19.000 0.207 0.000 0.821 301 A HN 0.398 nan 8.150 nan 0.000 0.443 302 A N 0.078 122.971 122.820 0.121 0.000 1.883 302 A HA 0.083 4.404 4.320 0.001 0.000 0.217 302 A C 2.501 180.126 177.584 0.069 0.000 1.186 302 A CA 2.334 54.429 52.037 0.095 0.000 0.624 302 A CB -1.040 18.001 19.000 0.068 0.000 0.822 302 A HN 1.072 nan 8.150 nan 0.000 0.444 303 A N -0.582 122.261 122.820 0.039 0.000 1.930 303 A HA -0.108 4.213 4.320 0.001 0.000 0.217 303 A C 2.128 179.690 177.584 -0.036 0.000 1.175 303 A CA 1.891 53.933 52.037 0.007 0.000 0.627 303 A CB -0.391 18.609 19.000 0.000 0.000 0.815 303 A HN 0.577 nan 8.150 nan 0.000 0.443 304 K N -1.731 118.613 120.400 -0.093 0.000 2.057 304 K HA -0.128 4.193 4.320 0.001 0.000 0.206 304 K C 1.084 177.463 176.600 -0.368 0.000 1.050 304 K CA 1.519 57.634 56.287 -0.287 0.000 0.935 304 K CB -0.222 31.985 32.500 -0.489 0.000 0.715 304 K HN 0.518 nan 8.250 nan 0.000 0.439 305 Y N 0.321 120.617 120.300 -0.006 0.000 2.457 305 Y HA 0.168 4.719 4.550 0.001 0.000 0.263 305 Y C 0.069 175.963 175.900 -0.010 0.000 1.164 305 Y CA -0.149 57.943 58.100 -0.014 0.000 1.274 305 Y CB 0.189 38.632 38.460 -0.028 0.000 1.097 305 Y HN 0.202 nan 8.280 nan 0.000 0.523 306 N N 0.844 119.605 118.700 0.101 0.000 2.726 306 N HA -0.187 4.553 4.740 0.001 0.000 0.253 306 N C -1.477 174.083 175.510 0.084 0.000 1.059 306 N CA 0.464 53.558 53.050 0.072 0.000 0.701 306 N CB -1.355 37.166 38.487 0.057 0.000 0.899 306 N HN 0.381 nan 8.380 nan 0.000 0.548 307 L N -0.318 120.956 121.223 0.086 0.000 2.257 307 L HA 0.524 4.865 4.340 0.001 0.000 0.257 307 L C 0.571 177.485 176.870 0.074 0.000 1.033 307 L CA -1.103 53.784 54.840 0.080 0.000 0.835 307 L CB 1.293 43.383 42.059 0.052 0.000 1.398 307 L HN -0.030 nan 8.230 nan 0.000 0.429 308 K N -0.075 120.372 120.400 0.079 0.000 2.258 308 K HA 0.220 4.540 4.320 0.001 0.000 0.284 308 K C 0.557 177.192 176.600 0.057 0.000 1.051 308 K CA -0.285 56.040 56.287 0.062 0.000 0.923 308 K CB 1.480 34.017 32.500 0.062 0.000 1.046 308 K HN 0.543 nan 8.250 nan 0.000 0.474 309 T N 2.586 117.170 114.554 0.050 0.000 2.699 309 T HA -0.196 4.154 4.350 0.001 0.000 0.268 309 T C 1.658 176.387 174.700 0.049 0.000 1.036 309 T CA 1.244 63.375 62.100 0.052 0.000 1.147 309 T CB -0.071 68.824 68.868 0.046 0.000 0.862 309 T HN 0.441 nan 8.240 nan 0.000 0.446 310 L N 1.440 122.686 121.223 0.038 0.000 2.083 310 L HA -0.088 4.253 4.340 0.001 0.000 0.209 310 L C 1.809 178.702 176.870 0.038 0.000 1.083 310 L CA 1.785 56.643 54.840 0.029 0.000 0.752 310 L CB -0.628 41.437 42.059 0.010 0.000 0.899 310 L HN 0.096 nan 8.230 nan 0.000 0.433 311 D N -0.455 119.976 120.400 0.052 0.000 2.144 311 D HA -0.157 4.483 4.640 0.001 0.000 0.200 311 D C 2.335 178.672 176.300 0.061 0.000 0.978 311 D CA 1.610 55.651 54.000 0.069 0.000 0.833 311 D CB -0.068 40.794 40.800 0.102 0.000 0.961 311 D HN 0.424 nan 8.370 nan 0.000 0.470 312 I N 0.596 121.197 120.570 0.052 0.000 2.179 312 I HA -0.233 3.937 4.170 0.001 0.000 0.242 312 I C 2.407 178.560 176.117 0.060 0.000 1.088 312 I CA 0.729 62.056 61.300 0.044 0.000 1.357 312 I CB -0.155 37.870 38.000 0.043 0.000 1.051 312 I HN -0.025 nan 8.210 nan 0.000 0.409 313 L N -0.172 121.092 121.223 0.069 0.000 2.056 313 L HA -0.180 4.160 4.340 0.001 0.000 0.207 313 L C 2.626 179.521 176.870 0.042 0.000 1.078 313 L CA 0.965 55.855 54.840 0.084 0.000 0.749 313 L CB -0.662 41.443 42.059 0.077 0.000 0.901 313 L HN 0.083 nan 8.230 nan 0.000 0.433 314 V N 0.030 119.950 119.914 0.010 0.000 2.287 314 V HA -0.298 3.822 4.120 0.001 0.000 0.248 314 V C 2.561 178.569 176.094 -0.143 0.000 1.053 314 V CA 2.101 64.355 62.300 -0.075 0.000 1.027 314 V CB -0.467 31.345 31.823 -0.019 0.000 0.646 314 V HN 0.440 nan 8.190 nan 0.000 0.447 315 E N 0.329 120.542 120.200 0.022 0.000 2.077 315 E HA -0.195 4.156 4.350 0.001 0.000 0.193 315 E C 2.007 178.656 176.600 0.082 0.000 0.989 315 E CA 1.441 57.903 56.400 0.104 0.000 0.800 315 E CB -0.446 29.317 29.700 0.105 0.000 0.746 315 E HN 0.564 nan 8.360 nan 0.000 0.452 316 L N -0.499 120.769 121.223 0.074 0.000 2.083 316 L HA -0.102 4.239 4.340 0.001 0.000 0.209 316 L C 2.442 179.381 176.870 0.116 0.000 1.083 316 L CA 1.330 56.244 54.840 0.124 0.000 0.752 316 L CB -0.752 41.429 42.059 0.204 0.000 0.899 316 L HN 0.329 nan 8.230 nan 0.000 0.433 317 G N -1.236 107.586 108.800 0.037 0.000 2.446 317 G HA2 -0.276 3.684 3.960 0.001 0.000 0.217 317 G HA3 -0.276 3.684 3.960 0.001 0.000 0.217 317 G C 1.353 176.268 174.900 0.026 0.000 1.168 317 G CA 0.627 45.725 45.100 -0.002 0.000 0.771 317 G HN 0.365 nan 8.290 nan 0.000 0.551 318 H N 0.515 119.637 119.070 0.088 0.000 2.421 318 H HA 0.043 4.599 4.556 0.001 0.000 0.298 318 H C 2.632 177.995 175.328 0.058 0.000 1.087 318 H CA 1.011 57.100 56.048 0.068 0.000 1.330 318 H CB -0.053 29.745 29.762 0.059 0.000 1.388 318 H HN 0.320 nan 8.280 nan 0.000 0.526 319 R N 0.535 121.139 120.500 0.173 0.000 2.307 319 R HA 0.016 4.356 4.340 0.001 0.000 0.199 319 R C 0.125 176.482 176.300 0.095 0.000 1.000 319 R CA -0.076 56.091 56.100 0.113 0.000 1.023 319 R CB 0.357 30.709 30.300 0.088 0.000 0.908 319 R HN 0.088 nan 8.270 nan 0.000 0.473 320 R N 0.601 121.165 120.500 0.106 0.000 3.209 320 R HA -0.147 4.193 4.340 0.001 0.000 0.252 320 R C -0.378 175.964 176.300 0.071 0.000 0.958 320 R CA 0.804 56.956 56.100 0.087 0.000 0.651 320 R CB -1.758 28.582 30.300 0.066 0.000 1.142 320 R HN 0.225 nan 8.270 nan 0.000 0.441 321 M N 0.109 119.780 119.600 0.119 0.000 2.291 321 M HA 0.380 4.861 4.480 0.001 0.000 0.324 321 M C 1.325 177.671 176.300 0.076 0.000 1.148 321 M CA -0.522 54.857 55.300 0.132 0.000 1.104 321 M CB 1.090 33.873 32.600 0.305 0.000 1.483 321 M HN 0.117 nan 8.290 nan 0.000 0.467 322 V N -0.985 118.918 119.914 -0.019 0.000 3.234 322 V HA 0.932 5.053 4.120 0.001 0.000 0.317 322 V C 0.423 176.384 176.094 -0.222 0.000 1.147 322 V CA -0.990 61.200 62.300 -0.183 0.000 1.037 322 V CB 0.759 32.256 31.823 -0.544 0.000 1.148 322 V HN 0.935 nan 8.190 nan 0.000 0.455 323 G N -0.405 108.083 108.800 -0.521 0.000 2.414 323 G HA2 0.460 4.421 3.960 0.001 0.000 0.236 323 G HA3 0.460 4.421 3.960 0.001 0.000 0.236 323 G C 1.121 175.746 174.900 -0.458 0.000 1.293 323 G CA 0.446 44.827 45.100 -1.198 0.000 0.869 323 G HN 2.422 nan 8.290 nan 0.000 0.556 324 G N 0.851 109.463 108.800 -0.315 0.000 2.225 324 G HA2 -0.276 3.684 3.960 0.001 0.000 0.254 324 G HA3 -0.276 3.684 3.960 0.001 0.000 0.254 324 G C 0.859 175.910 174.900 0.252 0.000 0.988 324 G CA 0.529 45.647 45.100 0.031 0.000 0.625 324 G HN 0.768 nan 8.290 nan 0.000 0.527 325 Q N 0.201 120.117 119.800 0.194 0.000 2.414 325 Q HA 0.320 4.661 4.340 0.001 0.000 0.286 325 Q C 1.407 177.278 176.000 -0.216 0.000 0.941 325 Q CA -0.001 55.833 55.803 0.052 0.000 0.951 325 Q CB 0.211 28.993 28.738 0.073 0.000 1.188 325 Q HN 0.529 nan 8.270 nan 0.000 0.418 326 E N 1.282 121.379 120.200 -0.172 0.000 2.204 326 E HA -0.199 4.152 4.350 0.001 0.000 0.195 326 E C 1.415 177.809 176.600 -0.344 0.000 0.990 326 E CA 1.362 57.516 56.400 -0.410 0.000 0.821 326 E CB 0.111 29.652 29.700 -0.264 0.000 0.750 326 E HN 0.513 nan 8.360 nan 0.000 0.477 327 D N -0.229 120.026 120.400 -0.243 0.000 2.263 327 D HA -0.189 4.451 4.640 0.001 0.000 0.208 327 D C 1.378 177.569 176.300 -0.181 0.000 0.971 327 D CA 0.763 54.645 54.000 -0.197 0.000 0.867 327 D CB -0.181 40.523 40.800 -0.160 0.000 0.929 327 D HN 0.207 nan 8.370 nan 0.000 0.492 328 M N 0.143 119.620 119.600 -0.204 0.000 2.557 328 M HA 0.095 4.575 4.480 0.001 0.000 0.259 328 M C 2.204 178.392 176.300 -0.188 0.000 1.086 328 M CA 0.273 55.472 55.300 -0.168 0.000 1.096 328 M CB -0.378 32.146 32.600 -0.127 0.000 1.424 328 M HN 0.096 nan 8.290 nan 0.000 0.488 329 I N -0.588 119.828 120.570 -0.257 0.000 2.202 329 I HA -0.229 3.941 4.170 0.001 0.000 0.242 329 I C 2.343 178.389 176.117 -0.120 0.000 1.091 329 I CA 0.911 62.096 61.300 -0.193 0.000 1.368 329 I CB -0.473 37.404 38.000 -0.205 0.000 1.058 329 I HN -0.007 nan 8.210 nan 0.000 0.410 330 V N 0.839 120.687 119.914 -0.110 0.000 2.427 330 V HA -0.308 3.813 4.120 0.001 0.000 0.248 330 V C 2.157 178.138 176.094 -0.188 0.000 1.051 330 V CA 2.250 64.482 62.300 -0.113 0.000 1.048 330 V CB -0.639 31.157 31.823 -0.046 0.000 0.666 330 V HN 0.462 nan 8.190 nan 0.000 0.456 331 D N 0.019 120.331 120.400 -0.148 0.000 2.092 331 D HA -0.175 4.465 4.640 0.001 0.000 0.193 331 D C 2.062 178.277 176.300 -0.141 0.000 0.994 331 D CA 1.706 55.624 54.000 -0.137 0.000 0.828 331 D CB -0.118 40.619 40.800 -0.104 0.000 0.963 331 D HN 0.184 nan 8.370 nan 0.000 0.450 332 V N 0.628 120.471 119.914 -0.118 0.000 2.332 332 V HA -0.261 3.860 4.120 0.001 0.000 0.248 332 V C 2.516 178.527 176.094 -0.139 0.000 1.055 332 V CA 1.898 64.142 62.300 -0.094 0.000 1.038 332 V CB -0.951 30.839 31.823 -0.055 0.000 0.651 332 V HN 0.374 nan 8.190 nan 0.000 0.450 333 A N -0.343 122.366 122.820 -0.186 0.000 1.883 333 A HA -0.185 4.136 4.320 0.001 0.000 0.217 333 A C 2.210 179.561 177.584 -0.388 0.000 1.186 333 A CA 1.950 53.829 52.037 -0.264 0.000 0.624 333 A CB -0.581 18.241 19.000 -0.297 0.000 0.822 333 A HN 0.504 nan 8.150 nan 0.000 0.444 334 L N -0.594 120.354 121.223 -0.457 0.000 2.046 334 L HA -0.204 4.136 4.340 0.001 0.000 0.208 334 L C 2.070 178.803 176.870 -0.228 0.000 1.077 334 L CA 1.501 56.110 54.840 -0.386 0.000 0.747 334 L CB -0.634 41.231 42.059 -0.323 0.000 0.896 334 L HN 0.299 nan 8.230 nan 0.000 0.432 335 D N -0.085 120.207 120.400 -0.179 0.000 2.144 335 D HA -0.117 4.523 4.640 0.001 0.000 0.200 335 D C 2.389 178.611 176.300 -0.130 0.000 0.978 335 D CA 1.017 54.946 54.000 -0.118 0.000 0.833 335 D CB -0.065 40.686 40.800 -0.082 0.000 0.961 335 D HN 0.243 nan 8.370 nan 0.000 0.470 336 L N 0.088 121.201 121.223 -0.184 0.000 2.056 336 L HA -0.102 4.238 4.340 0.001 0.000 0.207 336 L C 2.486 179.076 176.870 -0.465 0.000 1.078 336 L CA 0.548 55.214 54.840 -0.289 0.000 0.749 336 L CB -0.251 41.620 42.059 -0.313 0.000 0.901 336 L HN 0.051 nan 8.230 nan 0.000 0.433 337 L N -0.477 120.546 121.223 -0.333 0.000 2.046 337 L HA -0.226 4.114 4.340 0.001 0.000 0.208 337 L C 2.859 179.664 176.870 -0.108 0.000 1.077 337 L CA 1.287 55.993 54.840 -0.224 0.000 0.747 337 L CB -0.659 41.319 42.059 -0.135 0.000 0.896 337 L HN 0.263 nan 8.230 nan 0.000 0.432 338 A N -0.194 122.571 122.820 -0.092 0.000 1.902 338 A HA -0.164 4.157 4.320 0.001 0.000 0.217 338 A C 2.509 180.095 177.584 0.003 0.000 1.181 338 A CA 1.669 53.684 52.037 -0.037 0.000 0.623 338 A CB -0.669 18.305 19.000 -0.043 0.000 0.818 338 A HN 0.420 nan 8.150 nan 0.000 0.443 339 A N -0.662 122.162 122.820 0.007 0.000 1.902 339 A HA -0.203 4.117 4.320 0.001 0.000 0.217 339 A C 1.943 179.632 177.584 0.175 0.000 1.181 339 A CA 1.606 53.692 52.037 0.082 0.000 0.623 339 A CB -1.077 17.989 19.000 0.110 0.000 0.818 339 A HN 0.771 nan 8.150 nan 0.000 0.443 340 H N -0.438 118.632 119.070 -0.000 0.000 2.423 340 H HA -0.004 4.552 4.556 0.001 0.000 0.297 340 H C 0.816 176.147 175.328 0.004 0.000 1.075 340 H CA 0.543 56.593 56.048 0.005 0.000 1.342 340 H CB 0.061 29.828 29.762 0.009 0.000 1.395 340 H HN 0.403 nan 8.280 nan 0.000 0.530 341 K N 0.000 120.475 120.400 0.125 0.000 2.780 341 K HA 0.000 4.320 4.320 0.001 0.000 0.191 341 K CA 0.000 56.328 56.287 0.068 0.000 0.838 341 K CB 0.000 32.525 32.500 0.042 0.000 1.064 341 K HN 0.000 nan 8.250 nan 0.000 0.543