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 1qmi_1_C DATA FIRST_RESID 6 DATA SEQUENCE IALDGAQGEG GGQILRSALS LSXITGQPFT ITSIRAGRAK PGLLRQHLTA DATA SEQUENCE VKAATEICGA TVEGAELGSQ RLLFRPGTVR GGDYRFAIGS AGSCTLVLQT DATA SEQUENCE VLPALWFADG PSRVEVSGGT DNPSAPPADF IRRVLEPLLA KIGIHQQTTL DATA SEQUENCE LRHGFYPAGG GVVATEVSPV ASFNTLQLGE RGNIVQXRGE VLLAGVPRHV DATA SEQUENCE AEREIATLAG SFSLHEQNIH NLPRDQGPGN TVSLEVESEN ITERFFVVGE DATA SEQUENCE KRVSAEVVAA QLVKEVKRYL ASTAAVGEYL ADQLVLPXAL AGAGEFTVAH DATA SEQUENCE PSCHLLTNIA VVERFLPVRF SLIETDGVTR VSIE 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 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 176.127 176.117 0.016 0.000 1.063 6 I CA 0.000 61.234 61.300 -0.111 0.000 1.566 6 I CB 0.000 37.786 38.000 -0.357 0.000 1.214 7 A N 7.309 130.137 122.820 0.013 0.000 2.319 7 A HA 0.943 5.263 4.320 0.000 0.000 0.310 7 A C -1.033 176.593 177.584 0.071 0.000 1.152 7 A CA -0.395 51.675 52.037 0.055 0.000 0.783 7 A CB 1.052 20.064 19.000 0.021 0.000 1.184 7 A HN 0.629 nan 8.150 nan 0.000 0.474 8 L N 1.272 122.572 121.223 0.127 0.000 2.330 8 L HA 0.495 4.835 4.340 0.000 0.000 0.271 8 L C -0.622 176.293 176.870 0.075 0.000 1.013 8 L CA -0.929 53.977 54.840 0.111 0.000 0.816 8 L CB 1.961 44.123 42.059 0.171 0.000 1.287 8 L HN 0.646 nan 8.230 nan 0.000 0.435 9 D N 0.744 121.170 120.400 0.043 0.000 2.373 9 D HA 0.251 4.891 4.640 0.000 0.000 0.227 9 D C 1.039 177.348 176.300 0.015 0.000 1.091 9 D CA -0.193 53.821 54.000 0.025 0.000 0.840 9 D CB 1.963 42.770 40.800 0.012 0.000 1.060 9 D HN 0.617 nan 8.370 nan 0.000 0.502 10 G N 2.856 111.665 108.800 0.015 0.000 2.462 10 G HA2 -0.204 3.756 3.960 0.000 0.000 0.220 10 G HA3 -0.204 3.756 3.960 0.000 0.000 0.220 10 G C 1.171 176.064 174.900 -0.013 0.000 1.121 10 G CA 0.782 45.881 45.100 -0.001 0.000 0.758 10 G HN 0.573 nan 8.290 nan 0.000 0.559 11 A N -0.769 122.047 122.820 -0.008 0.000 2.251 11 A HA 0.264 4.584 4.320 0.000 0.000 0.209 11 A C 1.388 178.960 177.584 -0.020 0.000 1.187 11 A CA 0.036 52.066 52.037 -0.012 0.000 0.823 11 A CB -0.095 18.902 19.000 -0.005 0.000 0.846 11 A HN 0.408 nan 8.150 nan 0.000 0.486 12 Q N -0.060 119.727 119.800 -0.022 0.000 2.392 12 Q HA 0.355 4.695 4.340 0.000 0.000 0.262 12 Q C 1.199 177.169 176.000 -0.050 0.000 1.003 12 Q CA 0.913 56.698 55.803 -0.029 0.000 0.888 12 Q CB 0.450 29.174 28.738 -0.023 0.000 1.260 12 Q HN 0.772 nan 8.270 nan 0.000 0.435 13 G N 3.452 112.222 108.800 -0.051 0.000 2.634 13 G HA2 -0.383 3.577 3.960 0.000 0.000 0.309 13 G HA3 -0.383 3.577 3.960 0.000 0.000 0.309 13 G C 0.675 175.525 174.900 -0.085 0.000 1.265 13 G CA 0.500 45.557 45.100 -0.071 0.000 0.998 13 G HN 0.822 nan 8.290 nan 0.000 0.551 14 E N 2.142 122.255 120.200 -0.144 0.000 2.265 14 E HA 0.146 4.496 4.350 0.000 0.000 0.196 14 E C 1.506 178.051 176.600 -0.090 0.000 0.996 14 E CA 1.367 57.680 56.400 -0.144 0.000 0.832 14 E CB -0.458 29.057 29.700 -0.308 0.000 0.756 14 E HN 1.990 nan 8.360 nan 0.000 0.491 15 G N 0.189 108.937 108.800 -0.087 0.000 2.859 15 G HA2 0.073 4.033 3.960 0.000 0.000 0.251 15 G HA3 0.073 4.033 3.960 0.000 0.000 0.251 15 G C 0.355 175.227 174.900 -0.047 0.000 0.978 15 G CA -0.023 45.047 45.100 -0.050 0.000 1.270 15 G HN 0.521 nan 8.290 nan 0.000 0.601 16 G N -0.212 108.553 108.800 -0.059 0.000 2.914 16 G HA2 0.398 4.358 3.960 0.000 0.000 0.254 16 G HA3 0.398 4.358 3.960 0.000 0.000 0.254 16 G C 1.614 176.466 174.900 -0.080 0.000 1.449 16 G CA 1.370 46.429 45.100 -0.067 0.000 0.925 16 G HN 2.891 nan 8.290 nan 0.000 0.555 17 G N -1.754 106.964 108.800 -0.136 0.000 5.005 17 G HA2 -0.206 3.754 3.960 0.000 0.000 0.251 17 G HA3 -0.206 3.754 3.960 0.000 0.000 0.251 17 G C 1.237 176.051 174.900 -0.143 0.000 1.536 17 G CA 1.077 46.089 45.100 -0.148 0.000 1.060 17 G HN 1.602 nan 8.290 nan 0.000 0.683 18 Q N 0.993 120.739 119.800 -0.090 0.000 2.079 18 Q HA 0.309 4.649 4.340 0.000 0.000 0.200 18 Q C 2.694 178.610 176.000 -0.140 0.000 0.974 18 Q CA 1.751 57.501 55.803 -0.088 0.000 0.840 18 Q CB -0.329 28.379 28.738 -0.049 0.000 0.898 18 Q HN 0.774 nan 8.270 nan 0.000 0.430 19 I N 0.348 120.834 120.570 -0.139 0.000 2.151 19 I HA -0.284 3.886 4.170 0.000 0.000 0.243 19 I C 2.166 178.181 176.117 -0.171 0.000 1.080 19 I CA 1.048 62.266 61.300 -0.137 0.000 1.339 19 I CB -0.434 37.510 38.000 -0.095 0.000 1.039 19 I HN 0.259 nan 8.210 nan 0.000 0.409 20 L N 1.078 122.199 121.223 -0.171 0.000 2.046 20 L HA -0.187 4.153 4.340 0.000 0.000 0.208 20 L C 2.721 179.434 176.870 -0.262 0.000 1.077 20 L CA 1.949 56.679 54.840 -0.182 0.000 0.747 20 L CB -0.556 41.366 42.059 -0.228 0.000 0.896 20 L HN 0.276 nan 8.230 nan 0.000 0.432 21 R N -0.951 119.399 120.500 -0.249 0.000 2.073 21 R HA -0.053 4.287 4.340 0.000 0.000 0.229 21 R C 2.326 178.434 176.300 -0.319 0.000 1.120 21 R CA 1.342 57.284 56.100 -0.264 0.000 0.967 21 R CB -0.242 29.942 30.300 -0.193 0.000 0.862 21 R HN 0.302 nan 8.270 nan 0.000 0.436 22 S N 0.997 116.519 115.700 -0.297 0.000 2.382 22 S HA -0.133 4.337 4.470 0.000 0.000 0.228 22 S C 2.075 176.348 174.600 -0.545 0.000 1.027 22 S CA 1.221 59.216 58.200 -0.342 0.000 0.991 22 S CB -0.151 62.895 63.200 -0.257 0.000 0.823 22 S HN 0.464 nan 8.310 nan 0.000 0.469 23 A N 1.611 124.067 122.820 -0.606 0.000 1.858 23 A HA -0.055 4.265 4.320 0.000 0.000 0.216 23 A C 2.119 179.039 177.584 -1.106 0.000 1.190 23 A CA 1.308 52.737 52.037 -1.014 0.000 0.617 23 A CB -0.913 17.513 19.000 -0.957 0.000 0.827 23 A HN 0.419 nan 8.150 nan 0.000 0.443 24 L N -0.388 120.365 121.223 -0.784 0.000 1.963 24 L HA -0.268 4.072 4.340 0.000 0.000 0.220 24 L C 2.959 179.539 176.870 -0.484 0.000 1.076 24 L CA 1.914 56.366 54.840 -0.647 0.000 0.772 24 L CB -0.673 41.049 42.059 -0.561 0.000 0.892 24 L HN 0.367 nan 8.230 nan 0.000 0.435 25 S N -0.313 115.112 115.700 -0.458 0.000 2.369 25 S HA -0.208 4.262 4.470 0.000 0.000 0.225 25 S C 1.853 176.195 174.600 -0.430 0.000 1.043 25 S CA 1.434 59.390 58.200 -0.406 0.000 1.074 25 S CB -0.396 62.564 63.200 -0.401 0.000 0.962 25 S HN 0.175 nan 8.310 nan 0.000 0.433 26 L N 1.594 122.455 121.223 -0.603 0.000 2.012 26 L HA 0.001 4.341 4.340 0.000 0.000 0.210 26 L C 1.899 178.461 176.870 -0.513 0.000 1.073 26 L CA 1.246 55.680 54.840 -0.677 0.000 0.748 26 L CB -1.916 39.436 42.059 -1.178 0.000 0.891 26 L HN 0.375 nan 8.230 nan 0.000 0.431 30 T N 0.086 114.645 114.554 0.008 0.000 2.770 30 T HA 0.137 4.487 4.350 0.000 0.000 0.263 30 T C 1.437 176.216 174.700 0.132 0.000 1.039 30 T CA 2.691 64.857 62.100 0.110 0.000 1.142 30 T CB -0.011 68.988 68.868 0.217 0.000 0.868 30 T HN 0.719 nan 8.240 nan 0.000 0.435 31 G N 0.233 109.125 108.800 0.153 0.000 2.259 31 G HA2 -0.190 3.770 3.960 0.000 0.000 0.217 31 G HA3 -0.190 3.770 3.960 0.000 0.000 0.217 31 G C 0.088 175.081 174.900 0.154 0.000 1.001 31 G CA 0.008 45.186 45.100 0.130 0.000 0.627 31 G HN 0.568 nan 8.290 nan 0.000 0.501 32 Q N 2.637 122.557 119.800 0.201 0.000 2.255 32 Q HA 0.337 4.677 4.340 0.000 0.000 0.280 32 Q C -1.858 174.324 176.000 0.303 0.000 1.068 32 Q CA -0.862 55.041 55.803 0.166 0.000 0.911 32 Q CB 1.200 29.962 28.738 0.040 0.000 1.157 32 Q HN 0.401 nan 8.270 nan 0.000 0.380 33 P HA 0.202 nan 4.420 nan 0.000 0.276 33 P C -1.009 176.519 177.300 0.380 0.000 1.261 33 P CA -0.124 63.160 63.100 0.306 0.000 0.800 33 P CB 0.649 32.398 31.700 0.081 0.000 1.066 34 F N -3.446 116.608 119.950 0.174 0.000 2.923 34 F HA 0.757 5.284 4.527 0.000 0.000 0.323 34 F C -1.462 174.409 175.800 0.118 0.000 1.189 34 F CA -1.082 56.993 58.000 0.126 0.000 0.930 34 F CB 0.511 39.677 39.000 0.276 0.000 1.414 34 F HN 0.141 nan 8.300 nan 0.000 0.496 35 T N 2.964 117.507 114.554 -0.017 0.000 3.335 35 T HA 0.512 4.862 4.350 0.000 0.000 0.321 35 T C -1.298 173.451 174.700 0.082 0.000 0.960 35 T CA -0.408 61.625 62.100 -0.111 0.000 1.034 35 T CB 0.827 69.657 68.868 -0.064 0.000 1.040 35 T HN 0.575 nan 8.240 nan 0.000 0.454 36 I N 2.530 123.146 120.570 0.078 0.000 2.396 36 I HA 0.356 4.526 4.170 0.000 0.000 0.292 36 I C 1.423 177.564 176.117 0.040 0.000 0.999 36 I CA -0.198 61.175 61.300 0.120 0.000 1.310 36 I CB 1.269 39.351 38.000 0.137 0.000 1.404 36 I HN 0.590 nan 8.210 nan 0.000 0.496 37 T N 2.513 117.088 114.554 0.035 0.000 3.000 37 T HA 0.108 4.458 4.350 0.000 0.000 0.248 37 T C 0.892 175.599 174.700 0.011 0.000 1.034 37 T CA 0.583 62.692 62.100 0.015 0.000 1.060 37 T CB 0.254 69.130 68.868 0.013 0.000 0.983 37 T HN 0.536 nan 8.240 nan 0.000 0.482 38 S N 1.108 116.816 115.700 0.013 0.000 2.327 38 S HA 0.414 4.884 4.470 0.000 0.000 0.203 38 S C 1.163 175.768 174.600 0.007 0.000 1.326 38 S CA -0.388 57.817 58.200 0.009 0.000 1.248 38 S CB -0.133 63.071 63.200 0.007 0.000 1.199 38 S HN 0.402 nan 8.310 nan 0.000 0.422 39 I N 1.506 122.080 120.570 0.008 0.000 2.805 39 I HA -0.343 3.827 4.170 0.000 0.000 0.209 39 I C 1.310 177.428 176.117 0.001 0.000 0.894 39 I CA 1.662 62.961 61.300 -0.002 0.000 1.196 39 I CB -0.051 37.950 38.000 0.001 0.000 0.913 39 I HN 0.318 nan 8.210 nan 0.000 0.358 40 R N -0.272 120.243 120.500 0.025 0.000 2.782 40 R HA 0.413 4.753 4.340 0.000 0.000 0.293 40 R C 0.938 177.254 176.300 0.026 0.000 1.333 40 R CA 0.306 56.426 56.100 0.033 0.000 1.479 40 R CB 0.939 31.284 30.300 0.075 0.000 1.306 40 R HN 0.360 nan 8.270 nan 0.000 0.654 41 A N 0.868 123.697 122.820 0.015 0.000 1.887 41 A HA -0.268 4.052 4.320 0.000 0.000 0.225 41 A C 1.904 179.495 177.584 0.013 0.000 1.464 41 A CA 2.542 54.586 52.037 0.012 0.000 0.717 41 A CB -0.904 18.100 19.000 0.006 0.000 0.848 41 A HN 0.608 nan 8.150 nan 0.000 0.477 42 G N -1.620 107.187 108.800 0.011 0.000 2.986 42 G HA2 0.195 4.155 3.960 0.000 0.000 0.213 42 G HA3 0.195 4.155 3.960 0.000 0.000 0.213 42 G C 0.810 175.718 174.900 0.014 0.000 1.156 42 G CA -0.252 44.854 45.100 0.011 0.000 0.763 42 G HN 0.460 nan 8.290 nan 0.000 0.547 43 R N 0.033 120.544 120.500 0.019 0.000 2.861 43 R HA 0.196 4.537 4.340 0.000 0.000 0.268 43 R C 1.751 178.063 176.300 0.019 0.000 1.027 43 R CA 0.403 56.516 56.100 0.022 0.000 1.163 43 R CB 0.279 30.600 30.300 0.034 0.000 1.060 43 R HN 0.090 nan 8.270 nan 0.000 0.483 44 A N 2.412 125.241 122.820 0.016 0.000 1.873 44 A HA -0.147 4.173 4.320 0.000 0.000 0.218 44 A C 0.611 178.203 177.584 0.013 0.000 1.193 44 A CA 1.441 53.485 52.037 0.012 0.000 0.629 44 A CB -0.108 18.898 19.000 0.010 0.000 0.826 44 A HN 0.374 nan 8.150 nan 0.000 0.447 45 K N 0.387 120.795 120.400 0.014 0.000 2.257 45 K HA 0.233 4.553 4.320 0.000 0.000 0.270 45 K C -2.005 174.612 176.600 0.027 0.000 1.098 45 K CA -2.387 53.908 56.287 0.014 0.000 0.943 45 K CB 0.787 33.288 32.500 0.001 0.000 1.316 45 K HN 0.221 nan 8.250 nan 0.000 0.447 46 P HA -0.259 nan 4.420 nan 0.000 0.222 46 P C 0.620 177.945 177.300 0.041 0.000 1.154 46 P CA 1.500 64.617 63.100 0.029 0.000 0.874 46 P CB 0.579 32.291 31.700 0.021 0.000 0.787 47 G N -1.946 106.888 108.800 0.056 0.000 3.198 47 G HA2 0.457 4.417 3.960 0.000 0.000 0.166 47 G HA3 0.457 4.417 3.960 0.000 0.000 0.166 47 G C -1.073 173.919 174.900 0.154 0.000 1.134 47 G CA -0.699 44.449 45.100 0.080 0.000 0.941 47 G HN 0.069 nan 8.290 nan 0.000 0.639 48 L N 1.410 122.723 121.223 0.150 0.000 2.490 48 L HA 0.364 4.704 4.340 0.000 0.000 0.274 48 L C -0.220 176.716 176.870 0.111 0.000 1.201 48 L CA 0.262 55.241 54.840 0.232 0.000 0.869 48 L CB 0.271 42.408 42.059 0.130 0.000 1.123 48 L HN 0.213 nan 8.230 nan 0.000 0.484 49 L N 2.765 123.986 121.223 -0.004 0.000 2.309 49 L HA 0.474 4.814 4.340 0.000 0.000 0.261 49 L C 1.223 178.025 176.870 -0.113 0.000 1.021 49 L CA -1.041 53.722 54.840 -0.127 0.000 0.823 49 L CB 1.632 43.528 42.059 -0.272 0.000 1.366 49 L HN 0.469 nan 8.230 nan 0.000 0.423 50 R N 0.050 120.505 120.500 -0.074 0.000 2.165 50 R HA -0.298 4.042 4.340 0.000 0.000 0.254 50 R C 1.921 178.197 176.300 -0.040 0.000 1.153 50 R CA 2.490 58.566 56.100 -0.039 0.000 0.971 50 R CB -0.330 29.952 30.300 -0.030 0.000 0.878 50 R HN 0.620 nan 8.270 nan 0.000 0.449 51 Q N -1.391 118.350 119.800 -0.098 0.000 2.079 51 Q HA -0.151 4.189 4.340 0.000 0.000 0.200 51 Q C 1.872 177.891 176.000 0.032 0.000 0.974 51 Q CA 1.669 57.439 55.803 -0.056 0.000 0.840 51 Q CB -0.196 28.487 28.738 -0.091 0.000 0.898 51 Q HN 0.652 nan 8.270 nan 0.000 0.430 52 H N -0.320 118.735 119.070 -0.025 0.000 2.353 52 H HA -0.108 4.448 4.556 0.000 0.000 0.300 52 H C 1.880 177.185 175.328 -0.037 0.000 1.090 52 H CA 0.698 56.723 56.048 -0.038 0.000 1.327 52 H CB 0.154 29.901 29.762 -0.025 0.000 1.383 52 H HN 0.085 nan 8.280 nan 0.000 0.508 53 L N 0.240 121.535 121.223 0.120 0.000 2.012 53 L HA -0.182 4.158 4.340 0.000 0.000 0.210 53 L C 2.508 179.404 176.870 0.043 0.000 1.073 53 L CA 1.748 56.627 54.840 0.065 0.000 0.748 53 L CB -0.576 41.511 42.059 0.048 0.000 0.891 53 L HN 0.255 nan 8.230 nan 0.000 0.431 54 T N -0.847 113.727 114.554 0.033 0.000 2.867 54 T HA -0.125 4.225 4.350 0.000 0.000 0.268 54 T C 1.965 176.643 174.700 -0.037 0.000 1.057 54 T CA 1.013 63.129 62.100 0.025 0.000 1.136 54 T CB -0.364 68.527 68.868 0.038 0.000 0.874 54 T HN 0.413 nan 8.240 nan 0.000 0.466 55 A N 1.140 123.931 122.820 -0.049 0.000 1.908 55 A HA -0.064 4.256 4.320 0.000 0.000 0.218 55 A C 2.559 180.057 177.584 -0.144 0.000 1.181 55 A CA 1.400 53.363 52.037 -0.123 0.000 0.627 55 A CB -1.002 17.950 19.000 -0.080 0.000 0.818 55 A HN 0.367 nan 8.150 nan 0.000 0.445 56 V N -0.034 119.834 119.914 -0.078 0.000 2.453 56 V HA -0.224 3.896 4.120 0.000 0.000 0.247 56 V C 2.379 178.485 176.094 0.020 0.000 1.048 56 V CA 2.243 64.508 62.300 -0.058 0.000 1.049 56 V CB -0.605 31.213 31.823 -0.008 0.000 0.672 56 V HN 0.549 nan 8.190 nan 0.000 0.457 57 K N 0.341 120.764 120.400 0.038 0.000 2.155 57 K HA -0.009 4.311 4.320 0.000 0.000 0.203 57 K C 2.277 178.953 176.600 0.126 0.000 1.052 57 K CA 1.289 57.634 56.287 0.096 0.000 0.948 57 K CB -0.305 32.262 32.500 0.112 0.000 0.728 57 K HN 0.461 nan 8.250 nan 0.000 0.448 58 A N 1.624 124.447 122.820 0.005 0.000 1.872 58 A HA -0.028 4.292 4.320 0.000 0.000 0.214 58 A C 2.386 179.886 177.584 -0.140 0.000 1.187 58 A CA 1.584 53.512 52.037 -0.181 0.000 0.614 58 A CB -0.638 17.766 19.000 -0.993 0.000 0.826 58 A HN 0.288 nan 8.150 nan 0.000 0.442 59 A N -0.152 122.588 122.820 -0.134 0.000 1.858 59 A HA -0.084 4.236 4.320 0.000 0.000 0.216 59 A C 2.130 179.821 177.584 0.178 0.000 1.190 59 A CA 2.204 54.217 52.037 -0.039 0.000 0.617 59 A CB -1.543 17.369 19.000 -0.146 0.000 0.827 59 A HN 0.894 nan 8.150 nan 0.000 0.443 60 T N -2.671 112.040 114.554 0.262 0.000 3.667 60 T HA 0.255 4.605 4.350 0.000 0.000 0.240 60 T C 0.562 175.355 174.700 0.155 0.000 0.919 60 T CA 0.823 63.083 62.100 0.267 0.000 0.928 60 T CB 0.003 69.037 68.868 0.276 0.000 1.151 60 T HN 0.591 nan 8.240 nan 0.000 0.644 61 E N -0.426 119.857 120.200 0.138 0.000 2.820 61 E HA 0.064 4.414 4.350 0.000 0.000 0.210 61 E C 1.360 178.036 176.600 0.128 0.000 1.005 61 E CA -0.096 56.397 56.400 0.155 0.000 1.678 61 E CB 0.372 30.211 29.700 0.232 0.000 2.013 61 E HN 0.396 nan 8.360 nan 0.000 1.011 62 I N 2.091 122.654 120.570 -0.011 0.000 2.454 62 I HA -0.141 4.029 4.170 0.000 0.000 0.254 62 I C 2.105 178.246 176.117 0.039 0.000 1.156 62 I CA 1.014 62.217 61.300 -0.162 0.000 1.433 62 I CB -1.078 36.774 38.000 -0.247 0.000 1.082 62 I HN 0.300 nan 8.210 nan 0.000 0.432 63 C N -0.558 118.782 119.300 0.066 0.000 3.061 63 C HA 0.664 5.124 4.460 0.000 0.000 0.249 63 C C 1.330 176.342 174.990 0.037 0.000 2.060 63 C CA -0.424 58.633 59.018 0.066 0.000 1.649 63 C CB -0.739 27.043 27.740 0.069 0.000 3.268 63 C HN 0.596 nan 8.230 nan 0.000 0.457 64 G N 2.070 110.902 108.800 0.053 0.000 2.359 64 G HA2 0.196 4.156 3.960 0.000 0.000 0.278 64 G HA3 0.196 4.156 3.960 0.000 0.000 0.278 64 G C 0.561 175.441 174.900 -0.034 0.000 0.872 64 G CA 0.773 45.888 45.100 0.026 0.000 1.185 64 G HN 1.689 nan 8.290 nan 0.000 0.474 65 A N 0.200 122.980 122.820 -0.066 0.000 2.259 65 A HA 0.866 5.186 4.320 0.000 0.000 0.278 65 A C 0.692 178.183 177.584 -0.155 0.000 1.107 65 A CA 0.403 52.303 52.037 -0.229 0.000 0.828 65 A CB 0.933 19.639 19.000 -0.490 0.000 1.111 65 A HN 0.768 nan 8.150 nan 0.000 0.498 66 T N 0.217 114.636 114.554 -0.224 0.000 2.840 66 T HA 0.547 4.897 4.350 0.000 0.000 0.287 66 T C -0.953 173.683 174.700 -0.107 0.000 0.991 66 T CA -0.224 61.805 62.100 -0.119 0.000 0.964 66 T CB 1.119 69.922 68.868 -0.108 0.000 0.954 66 T HN 0.486 nan 8.240 nan 0.000 0.438 67 V N 3.135 123.039 119.914 -0.018 0.000 2.823 67 V HA 0.589 4.709 4.120 0.000 0.000 0.312 67 V C -0.786 175.314 176.094 0.009 0.000 1.072 67 V CA -0.851 61.470 62.300 0.035 0.000 0.937 67 V CB 2.408 34.310 31.823 0.133 0.000 1.013 67 V HN 0.862 nan 8.190 nan 0.000 0.430 68 E N 1.890 122.087 120.200 -0.004 0.000 2.373 68 E HA 0.609 4.959 4.350 0.000 0.000 0.251 68 E C 0.337 176.930 176.600 -0.013 0.000 0.923 68 E CA 0.497 56.889 56.400 -0.013 0.000 0.798 68 E CB 1.438 31.121 29.700 -0.029 0.000 1.303 68 E HN 1.010 nan 8.360 nan 0.000 0.412 69 G N 1.993 110.793 108.800 0.001 0.000 2.227 69 G HA2 -0.173 3.787 3.960 0.000 0.000 0.168 69 G HA3 -0.173 3.787 3.960 0.000 0.000 0.168 69 G C 0.600 175.509 174.900 0.016 0.000 1.006 69 G CA -0.264 44.838 45.100 0.003 0.000 0.684 69 G HN 0.617 nan 8.290 nan 0.000 0.489 70 A N 0.659 123.495 122.820 0.027 0.000 3.004 70 A HA 0.551 4.871 4.320 0.000 0.000 0.254 70 A C 0.508 178.113 177.584 0.035 0.000 1.857 70 A CA 0.763 52.823 52.037 0.037 0.000 1.460 70 A CB -0.425 18.605 19.000 0.051 0.000 0.963 70 A HN 0.517 nan 8.150 nan 0.000 0.624 71 E N -0.315 119.903 120.200 0.030 0.000 2.222 71 E HA 0.322 4.672 4.350 0.000 0.000 0.267 71 E C 0.706 177.324 176.600 0.030 0.000 0.884 71 E CA -0.787 55.629 56.400 0.027 0.000 0.764 71 E CB 1.557 31.269 29.700 0.020 0.000 1.169 71 E HN 0.268 nan 8.360 nan 0.000 0.413 72 L N 1.724 122.962 121.223 0.026 0.000 2.386 72 L HA -0.244 4.096 4.340 0.000 0.000 0.220 72 L C 1.119 178.003 176.870 0.024 0.000 1.115 72 L CA 1.822 56.676 54.840 0.023 0.000 0.780 72 L CB -0.057 42.010 42.059 0.013 0.000 0.902 72 L HN 0.798 nan 8.230 nan 0.000 0.442 73 G N -2.418 106.396 108.800 0.025 0.000 3.274 73 G HA2 -0.002 3.958 3.960 0.000 0.000 0.250 73 G HA3 -0.002 3.958 3.960 0.000 0.000 0.250 73 G C 0.405 175.322 174.900 0.028 0.000 1.024 73 G CA -0.074 45.040 45.100 0.025 0.000 0.840 73 G HN 0.175 nan 8.290 nan 0.000 0.522 74 S N 0.184 115.902 115.700 0.030 0.000 2.546 74 S HA 0.112 4.582 4.470 0.000 0.000 0.290 74 S C 1.117 175.734 174.600 0.029 0.000 1.290 74 S CA 0.141 58.356 58.200 0.026 0.000 1.069 74 S CB 1.099 64.312 63.200 0.022 0.000 0.846 74 S HN 0.453 nan 8.310 nan 0.000 0.495 75 Q N 1.933 121.745 119.800 0.020 0.000 2.247 75 Q HA 0.226 4.566 4.340 0.000 0.000 0.211 75 Q C 0.386 176.392 176.000 0.010 0.000 0.861 75 Q CA 0.107 55.920 55.803 0.017 0.000 0.949 75 Q CB 0.535 29.283 28.738 0.015 0.000 1.115 75 Q HN 0.496 nan 8.270 nan 0.000 0.507 76 R N 0.615 121.117 120.500 0.004 0.000 2.670 76 R HA 0.564 4.904 4.340 0.000 0.000 0.289 76 R C -1.929 174.361 176.300 -0.018 0.000 0.965 76 R CA -0.648 55.448 56.100 -0.007 0.000 0.899 76 R CB 1.309 31.603 30.300 -0.010 0.000 1.173 76 R HN -0.018 nan 8.270 nan 0.000 0.456 77 L N 4.402 125.600 121.223 -0.042 0.000 2.493 77 L HA 0.510 4.850 4.340 0.000 0.000 0.265 77 L C -1.948 174.810 176.870 -0.187 0.000 0.954 77 L CA -0.529 54.265 54.840 -0.076 0.000 0.844 77 L CB 2.075 44.103 42.059 -0.051 0.000 1.302 77 L HN 0.654 nan 8.230 nan 0.000 0.405 78 L N 4.535 125.655 121.223 -0.170 0.000 2.349 78 L HA 0.673 5.013 4.340 0.000 0.000 0.278 78 L C -1.853 174.914 176.870 -0.171 0.000 0.996 78 L CA -0.339 54.362 54.840 -0.232 0.000 0.825 78 L CB 1.376 43.358 42.059 -0.128 0.000 1.243 78 L HN 0.651 nan 8.230 nan 0.000 0.412 79 F N 5.048 124.672 119.950 -0.543 0.000 2.507 79 F HA 0.585 5.112 4.527 0.000 0.000 0.328 79 F C -0.746 174.996 175.800 -0.096 0.000 1.136 79 F CA -0.525 57.302 58.000 -0.289 0.000 0.930 79 F CB 1.298 40.149 39.000 -0.247 0.000 1.166 79 F HN 0.403 nan 8.300 nan 0.000 0.436 80 R N 7.584 127.818 120.500 -0.444 0.000 2.358 80 R HA 0.351 4.692 4.340 0.000 0.000 0.309 80 R C -2.696 173.271 176.300 -0.555 0.000 1.026 80 R CA -1.797 54.100 56.100 -0.338 0.000 0.909 80 R CB 1.312 31.500 30.300 -0.187 0.000 1.153 80 R HN 0.373 nan 8.270 nan 0.000 0.515 81 P HA 0.171 nan 4.420 nan 0.000 0.275 81 P C -0.182 177.023 177.300 -0.158 0.000 1.266 81 P CA -0.069 62.801 63.100 -0.383 0.000 0.793 81 P CB 1.220 32.865 31.700 -0.092 0.000 1.074 82 G N -0.686 108.067 108.800 -0.078 0.000 3.291 82 G HA2 0.428 4.388 3.960 0.000 0.000 0.173 82 G HA3 0.428 4.388 3.960 0.000 0.000 0.173 82 G C -1.059 173.854 174.900 0.022 0.000 1.099 82 G CA -0.269 44.817 45.100 -0.024 0.000 0.794 82 G HN 0.436 nan 8.290 nan 0.000 0.651 83 T N 1.128 115.705 114.554 0.039 0.000 2.767 83 T HA 0.431 4.781 4.350 0.000 0.000 0.288 83 T C 0.020 174.769 174.700 0.081 0.000 0.963 83 T CA -0.207 61.932 62.100 0.065 0.000 1.019 83 T CB 1.705 70.611 68.868 0.065 0.000 0.923 83 T HN 0.282 nan 8.240 nan 0.000 0.468 84 V N 5.676 125.649 119.914 0.097 0.000 2.377 84 V HA 0.089 4.209 4.120 0.000 0.000 0.254 84 V C 1.055 177.229 176.094 0.134 0.000 1.060 84 V CA 0.075 62.441 62.300 0.109 0.000 1.068 84 V CB -0.995 30.899 31.823 0.119 0.000 1.113 84 V HN 0.659 nan 8.190 nan 0.000 0.484 85 R N 3.012 123.605 120.500 0.156 0.000 2.490 85 R HA 0.511 4.851 4.340 0.000 0.000 0.278 85 R C 0.760 177.219 176.300 0.265 0.000 1.069 85 R CA 0.013 56.224 56.100 0.185 0.000 1.080 85 R CB 1.139 31.557 30.300 0.196 0.000 1.030 85 R HN 0.794 nan 8.270 nan 0.000 0.491 86 G N -0.261 108.663 108.800 0.208 0.000 2.522 86 G HA2 0.626 4.586 3.960 0.000 0.000 0.304 86 G HA3 0.626 4.586 3.960 0.000 0.000 0.304 86 G C -0.373 174.615 174.900 0.146 0.000 1.210 86 G CA -0.025 45.212 45.100 0.228 0.000 0.960 86 G HN 0.769 nan 8.290 nan 0.000 0.497 87 G N -0.853 107.987 108.800 0.066 0.000 2.361 87 G HA2 0.272 4.232 3.960 0.000 0.000 0.331 87 G HA3 0.272 4.232 3.960 0.000 0.000 0.331 87 G C -1.625 173.059 174.900 -0.361 0.000 1.324 87 G CA -0.412 44.572 45.100 -0.193 0.000 0.984 87 G HN 0.745 nan 8.290 nan 0.000 0.586 88 D N 0.245 120.414 120.400 -0.386 0.000 2.352 88 D HA 0.519 5.160 4.640 0.000 0.000 0.245 88 D C -0.622 175.387 176.300 -0.486 0.000 1.224 88 D CA 0.171 53.992 54.000 -0.299 0.000 0.879 88 D CB -0.052 40.650 40.800 -0.163 0.000 1.057 88 D HN 0.290 nan 8.370 nan 0.000 0.491 89 Y N 2.494 122.766 120.300 -0.047 0.000 2.387 89 Y HA 0.539 5.089 4.550 0.000 0.000 0.330 89 Y C 0.627 176.355 175.900 -0.286 0.000 1.133 89 Y CA -0.727 57.255 58.100 -0.196 0.000 1.152 89 Y CB 1.525 39.985 38.460 0.001 0.000 1.215 89 Y HN 0.093 nan 8.280 nan 0.000 0.466 90 R N 2.743 122.980 120.500 -0.438 0.000 2.531 90 R HA 0.446 4.786 4.340 0.000 0.000 0.293 90 R C -1.934 174.042 176.300 -0.540 0.000 1.124 90 R CA -0.522 55.400 56.100 -0.297 0.000 0.945 90 R CB 1.153 31.358 30.300 -0.159 0.000 1.195 90 R HN 0.482 nan 8.270 nan 0.000 0.433 91 F N 0.912 120.897 119.950 0.059 0.000 2.541 91 F HA 0.783 5.310 4.527 0.000 0.000 0.331 91 F C 0.314 176.126 175.800 0.021 0.000 1.057 91 F CA -1.088 56.934 58.000 0.038 0.000 0.975 91 F CB 1.958 40.972 39.000 0.024 0.000 1.246 91 F HN 0.434 nan 8.300 nan 0.000 0.484 92 A N 2.513 125.444 122.820 0.184 0.000 2.457 92 A HA 0.727 5.047 4.320 0.000 0.000 0.283 92 A C -0.682 176.951 177.584 0.083 0.000 1.166 92 A CA -0.541 51.555 52.037 0.099 0.000 0.740 92 A CB 0.018 19.051 19.000 0.056 0.000 1.181 92 A HN 0.674 nan 8.150 nan 0.000 0.446 93 I N 1.318 121.926 120.570 0.063 0.000 3.078 93 I HA 0.659 4.829 4.170 0.000 0.000 0.318 93 I C 1.428 177.557 176.117 0.020 0.000 1.016 93 I CA -0.691 60.631 61.300 0.037 0.000 1.130 93 I CB 0.615 38.628 38.000 0.022 0.000 1.397 93 I HN 0.535 nan 8.210 nan 0.000 0.570 94 G N 1.080 109.884 108.800 0.007 0.000 2.781 94 G HA2 0.037 3.997 3.960 0.000 0.000 0.157 94 G HA3 0.037 3.997 3.960 0.000 0.000 0.157 94 G C 1.016 175.907 174.900 -0.016 0.000 1.823 94 G CA 0.885 45.982 45.100 -0.005 0.000 0.932 94 G HN 0.764 nan 8.290 nan 0.000 0.398 95 S N -1.314 114.366 115.700 -0.033 0.000 2.731 95 S HA 0.402 4.872 4.470 0.000 0.000 0.244 95 S C 2.105 176.669 174.600 -0.060 0.000 1.084 95 S CA 0.967 59.127 58.200 -0.068 0.000 0.877 95 S CB 0.108 63.240 63.200 -0.114 0.000 0.798 95 S HN 0.772 nan 8.310 nan 0.000 0.496 96 A N 1.812 124.618 122.820 -0.023 0.000 2.208 96 A HA 0.540 4.860 4.320 0.000 0.000 0.209 96 A C 1.260 178.891 177.584 0.077 0.000 1.161 96 A CA 0.398 52.488 52.037 0.089 0.000 0.782 96 A CB -0.953 18.104 19.000 0.095 0.000 0.816 96 A HN 0.591 nan 8.150 nan 0.000 0.477 97 G N -0.049 108.768 108.800 0.029 0.000 2.380 97 G HA2 0.396 4.356 3.960 0.000 0.000 0.262 97 G HA3 0.396 4.356 3.960 0.000 0.000 0.262 97 G C -0.092 174.819 174.900 0.020 0.000 1.243 97 G CA 0.175 45.284 45.100 0.016 0.000 0.865 97 G HN 0.194 nan 8.290 nan 0.000 0.513 98 S N 1.483 117.189 115.700 0.011 0.000 2.438 98 S HA 0.164 4.634 4.470 0.000 0.000 0.293 98 S C 1.537 176.126 174.600 -0.017 0.000 1.141 98 S CA -0.874 57.324 58.200 -0.004 0.000 1.080 98 S CB 0.179 63.372 63.200 -0.012 0.000 0.978 98 S HN 0.606 nan 8.310 nan 0.000 0.479 99 C N 3.973 123.258 119.300 -0.025 0.000 2.398 99 C HA -0.112 4.348 4.460 0.000 0.000 0.276 99 C C 2.714 177.686 174.990 -0.030 0.000 1.222 99 C CA 1.561 60.564 59.018 -0.025 0.000 1.746 99 C CB -1.759 25.960 27.740 -0.034 0.000 2.039 99 C HN 0.982 nan 8.230 nan 0.000 0.470 100 T N 2.042 116.578 114.554 -0.031 0.000 2.649 100 T HA -0.253 4.097 4.350 0.000 0.000 0.268 100 T C 1.521 176.213 174.700 -0.013 0.000 1.036 100 T CA 1.871 63.964 62.100 -0.011 0.000 1.157 100 T CB -0.495 68.367 68.868 -0.011 0.000 0.861 100 T HN 0.538 nan 8.240 nan 0.000 0.445 101 L N 0.223 121.433 121.223 -0.022 0.000 2.109 101 L HA 0.007 4.347 4.340 0.000 0.000 0.207 101 L C 2.728 179.550 176.870 -0.079 0.000 1.086 101 L CA 0.515 55.335 54.840 -0.034 0.000 0.760 101 L CB -0.654 41.398 42.059 -0.011 0.000 0.910 101 L HN 0.117 nan 8.230 nan 0.000 0.437 102 V N 0.241 120.100 119.914 -0.092 0.000 2.307 102 V HA -0.245 3.875 4.120 0.000 0.000 0.245 102 V C 2.429 178.406 176.094 -0.195 0.000 1.045 102 V CA 1.549 63.748 62.300 -0.168 0.000 1.024 102 V CB -0.261 31.456 31.823 -0.176 0.000 0.651 102 V HN 0.325 nan 8.190 nan 0.000 0.449 103 L N 0.451 121.599 121.223 -0.125 0.000 2.079 103 L HA -0.248 4.092 4.340 0.000 0.000 0.210 103 L C 2.637 179.431 176.870 -0.127 0.000 1.081 103 L CA 2.034 56.810 54.840 -0.106 0.000 0.752 103 L CB -0.630 41.406 42.059 -0.039 0.000 0.896 103 L HN 0.557 nan 8.230 nan 0.000 0.433 104 Q N -1.935 117.803 119.800 -0.104 0.000 2.444 104 Q HA -0.060 4.280 4.340 0.000 0.000 0.206 104 Q C 1.526 177.406 176.000 -0.199 0.000 0.948 104 Q CA 0.967 56.699 55.803 -0.117 0.000 0.946 104 Q CB -0.001 28.710 28.738 -0.045 0.000 1.027 104 Q HN 0.231 nan 8.270 nan 0.000 0.513 105 T N -0.125 114.295 114.554 -0.223 0.000 2.953 105 T HA 0.051 4.401 4.350 0.000 0.000 0.247 105 T C 1.738 176.247 174.700 -0.317 0.000 1.029 105 T CA 0.669 62.607 62.100 -0.271 0.000 1.144 105 T CB 0.234 68.945 68.868 -0.261 0.000 0.870 105 T HN 0.130 nan 8.240 nan 0.000 0.446 106 V N 1.869 121.592 119.914 -0.319 0.000 2.379 106 V HA 0.052 4.172 4.120 0.000 0.000 0.243 106 V C 2.522 178.415 176.094 -0.334 0.000 1.035 106 V CA 0.998 63.103 62.300 -0.326 0.000 1.035 106 V CB -0.635 30.971 31.823 -0.361 0.000 0.673 106 V HN 0.407 nan 8.190 nan 0.000 0.457 107 L N -0.023 121.005 121.223 -0.326 0.000 2.064 107 L HA -0.215 4.125 4.340 0.000 0.000 0.216 107 L C -0.005 176.295 176.870 -0.950 0.000 1.077 107 L CA 2.153 56.748 54.840 -0.409 0.000 0.766 107 L CB -2.010 39.911 42.059 -0.230 0.000 0.890 107 L HN 0.360 nan 8.230 nan 0.000 0.435 108 P HA -0.121 nan 4.420 nan 0.000 0.217 108 P C 1.582 178.420 177.300 -0.770 0.000 1.150 108 P CA 1.671 63.751 63.100 -1.701 0.000 0.832 108 P CB 0.027 31.086 31.700 -1.068 0.000 0.787 109 A N -0.399 122.142 122.820 -0.466 0.000 1.883 109 A HA -0.183 4.137 4.320 0.000 0.000 0.217 109 A C 2.093 179.679 177.584 0.004 0.000 1.186 109 A CA 1.492 53.408 52.037 -0.202 0.000 0.624 109 A CB -1.758 17.142 19.000 -0.167 0.000 0.822 109 A HN 0.124 nan 8.150 nan 0.000 0.444 110 L N -1.425 119.760 121.223 -0.064 0.000 2.456 110 L HA -0.158 4.182 4.340 0.000 0.000 0.224 110 L C 1.995 179.039 176.870 0.289 0.000 1.148 110 L CA 0.146 55.042 54.840 0.093 0.000 0.825 110 L CB -0.330 41.759 42.059 0.050 0.000 0.937 110 L HN 0.594 nan 8.230 nan 0.000 0.450 111 W N -1.013 120.486 121.300 0.332 0.000 2.595 111 W HA -0.037 4.623 4.660 0.000 0.000 0.257 111 W C 1.379 178.047 176.519 0.247 0.000 1.267 111 W CA 0.303 57.859 57.345 0.352 0.000 1.300 111 W CB -0.403 29.407 29.460 0.583 0.000 1.120 111 W HN 0.124 nan 8.180 nan 0.000 0.618 112 F N -0.442 119.682 119.950 0.290 0.000 2.688 112 F HA 0.457 4.984 4.527 0.000 0.000 0.310 112 F C 1.293 177.177 175.800 0.140 0.000 1.098 112 F CA -1.280 56.843 58.000 0.205 0.000 1.228 112 F CB -1.202 37.916 39.000 0.197 0.000 1.042 112 F HN -0.338 nan 8.300 nan 0.000 0.557 113 A N 0.629 123.605 122.820 0.260 0.000 2.406 113 A HA 0.202 4.522 4.320 0.000 0.000 0.243 113 A C 1.215 178.880 177.584 0.135 0.000 1.082 113 A CA 0.174 52.322 52.037 0.187 0.000 0.786 113 A CB 0.048 19.159 19.000 0.186 0.000 1.029 113 A HN 0.356 nan 8.150 nan 0.000 0.495 114 D N -0.243 120.226 120.400 0.115 0.000 2.403 114 D HA 0.290 4.930 4.640 0.000 0.000 0.227 114 D C 0.592 176.932 176.300 0.067 0.000 0.995 114 D CA 1.104 55.153 54.000 0.081 0.000 0.928 114 D CB -0.148 40.696 40.800 0.073 0.000 0.887 114 D HN 0.784 nan 8.370 nan 0.000 0.529 115 G N -1.217 107.633 108.800 0.083 0.000 2.559 115 G HA2 0.460 4.420 3.960 0.000 0.000 0.291 115 G HA3 0.460 4.420 3.960 0.000 0.000 0.291 115 G C -3.189 171.765 174.900 0.090 0.000 1.424 115 G CA -1.295 43.846 45.100 0.068 0.000 0.786 115 G HN -0.139 nan 8.290 nan 0.000 0.485 116 P HA 0.347 nan 4.420 nan 0.000 0.271 116 P C -0.381 176.983 177.300 0.107 0.000 1.233 116 P CA 0.058 63.212 63.100 0.089 0.000 0.789 116 P CB 1.228 32.963 31.700 0.059 0.000 0.951 117 S N -0.197 115.582 115.700 0.132 0.000 2.625 117 S HA 0.672 5.142 4.470 0.000 0.000 0.271 117 S C -0.891 173.794 174.600 0.141 0.000 1.161 117 S CA -0.956 57.337 58.200 0.155 0.000 0.820 117 S CB 2.289 65.645 63.200 0.260 0.000 1.137 117 S HN 0.597 nan 8.310 nan 0.000 0.470 118 R N 0.819 121.406 120.500 0.145 0.000 2.514 118 R HA 0.640 4.980 4.340 0.000 0.000 0.296 118 R C -2.273 174.141 176.300 0.189 0.000 1.012 118 R CA -0.449 55.725 56.100 0.124 0.000 0.897 118 R CB 1.428 31.765 30.300 0.061 0.000 1.184 118 R HN 0.566 nan 8.270 nan 0.000 0.440 119 V N 3.775 123.810 119.914 0.201 0.000 2.459 119 V HA 0.406 4.526 4.120 0.000 0.000 0.295 119 V C -0.140 176.066 176.094 0.186 0.000 1.029 119 V CA -0.676 61.790 62.300 0.277 0.000 0.874 119 V CB 1.650 33.638 31.823 0.275 0.000 0.985 119 V HN 0.693 nan 8.190 nan 0.000 0.438 120 E N 3.468 123.775 120.200 0.179 0.000 2.199 120 E HA 0.683 5.033 4.350 0.000 0.000 0.269 120 E C -1.953 174.745 176.600 0.163 0.000 0.899 120 E CA -0.358 56.109 56.400 0.112 0.000 0.772 120 E CB 2.321 32.051 29.700 0.051 0.000 1.155 120 E HN 0.442 nan 8.360 nan 0.000 0.408 121 V N 2.328 122.314 119.914 0.120 0.000 2.841 121 V HA 0.394 4.514 4.120 0.000 0.000 0.310 121 V C -0.523 175.606 176.094 0.058 0.000 1.090 121 V CA -0.775 61.602 62.300 0.127 0.000 0.930 121 V CB 2.279 34.171 31.823 0.116 0.000 1.014 121 V HN 0.664 nan 8.190 nan 0.000 0.425 122 S N 1.740 117.475 115.700 0.058 0.000 2.537 122 S HA 0.990 5.460 4.470 0.000 0.000 0.301 122 S C 0.353 174.965 174.600 0.019 0.000 1.092 122 S CA 0.156 58.373 58.200 0.027 0.000 1.048 122 S CB 1.812 65.029 63.200 0.028 0.000 1.053 122 S HN 1.551 nan 8.310 nan 0.000 0.501 123 G N 0.964 109.765 108.800 0.001 0.000 2.347 123 G HA2 0.370 4.330 3.960 0.000 0.000 0.224 123 G HA3 0.370 4.330 3.960 0.000 0.000 0.224 123 G C -0.358 174.532 174.900 -0.017 0.000 1.318 123 G CA -0.399 44.698 45.100 -0.004 0.000 1.016 123 G HN 0.988 nan 8.290 nan 0.000 0.469 124 G N -0.659 108.135 108.800 -0.010 0.000 2.390 124 G HA2 0.519 4.479 3.960 0.000 0.000 0.270 124 G HA3 0.519 4.479 3.960 0.000 0.000 0.270 124 G C 0.652 175.522 174.900 -0.050 0.000 1.211 124 G CA 1.046 46.139 45.100 -0.011 0.000 0.842 124 G HN 0.865 nan 8.290 nan 0.000 0.519 125 T N 1.062 115.554 114.554 -0.103 0.000 3.042 125 T HA 0.111 4.461 4.350 0.000 0.000 0.245 125 T C -0.043 174.567 174.700 -0.151 0.000 1.029 125 T CA 0.604 62.606 62.100 -0.163 0.000 1.120 125 T CB 0.194 68.902 68.868 -0.267 0.000 0.917 125 T HN 0.489 nan 8.240 nan 0.000 0.467 126 D N 2.246 122.557 120.400 -0.147 0.000 2.454 126 D HA 0.381 5.021 4.640 0.000 0.000 0.247 126 D C -0.877 175.456 176.300 0.055 0.000 1.129 126 D CA -0.465 53.489 54.000 -0.076 0.000 0.877 126 D CB 0.602 41.350 40.800 -0.086 0.000 1.082 126 D HN 0.006 nan 8.370 nan 0.000 0.537 127 N N 2.423 121.131 118.700 0.014 0.000 2.399 127 N HA 0.259 4.999 4.740 0.000 0.000 0.295 127 N C -1.796 173.674 175.510 -0.067 0.000 1.048 127 N CA -1.649 51.413 53.050 0.020 0.000 0.886 127 N CB 2.044 40.512 38.487 -0.032 0.000 1.185 127 N HN 0.006 nan 8.380 nan 0.000 0.487 128 P HA -0.058 nan 4.420 nan 0.000 0.215 128 P C -0.117 177.107 177.300 -0.126 0.000 1.157 128 P CA 1.340 64.382 63.100 -0.096 0.000 0.868 128 P CB 0.332 31.955 31.700 -0.129 0.000 0.788 129 S N -0.262 115.326 115.700 -0.187 0.000 2.512 129 S HA 0.658 5.128 4.470 0.000 0.000 0.291 129 S C -0.179 174.324 174.600 -0.162 0.000 1.151 129 S CA -0.007 58.097 58.200 -0.159 0.000 1.120 129 S CB -0.035 63.071 63.200 -0.157 0.000 1.029 129 S HN 0.340 nan 8.310 nan 0.000 0.485 130 A N 3.929 126.642 122.820 -0.177 0.000 2.581 130 A HA 0.397 4.717 4.320 0.000 0.000 0.321 130 A C -3.342 174.060 177.584 -0.303 0.000 0.850 130 A CA -1.246 50.660 52.037 -0.218 0.000 0.549 130 A CB -0.379 18.529 19.000 -0.153 0.000 1.495 130 A HN 0.425 nan 8.150 nan 0.000 0.458 131 P HA 0.551 nan 4.420 nan 0.000 0.285 131 P C -2.854 174.214 177.300 -0.387 0.000 1.259 131 P CA -1.157 61.602 63.100 -0.568 0.000 0.794 131 P CB 0.537 31.649 31.700 -0.980 0.000 0.940 132 P HA 0.153 nan 4.420 nan 0.000 0.277 132 P C 0.765 177.880 177.300 -0.308 0.000 1.240 132 P CA -0.297 62.558 63.100 -0.409 0.000 0.798 132 P CB 0.433 31.757 31.700 -0.627 0.000 0.979 133 A N 1.593 124.291 122.820 -0.203 0.000 2.131 133 A HA -0.193 4.127 4.320 0.000 0.000 0.220 133 A C 1.270 178.796 177.584 -0.097 0.000 1.158 133 A CA 1.781 53.745 52.037 -0.120 0.000 0.665 133 A CB -1.360 17.552 19.000 -0.147 0.000 0.795 133 A HN 0.554 nan 8.150 nan 0.000 0.460 134 D N -1.362 118.940 120.400 -0.163 0.000 2.224 134 D HA -0.062 4.578 4.640 0.000 0.000 0.205 134 D C 1.389 177.736 176.300 0.078 0.000 0.965 134 D CA 0.900 54.878 54.000 -0.036 0.000 0.852 134 D CB -0.291 40.544 40.800 0.058 0.000 0.947 134 D HN 0.556 nan 8.370 nan 0.000 0.494 135 F N 1.722 121.559 119.950 -0.188 0.000 2.126 135 F HA -0.201 4.326 4.527 0.000 0.000 0.299 135 F C 1.717 177.545 175.800 0.047 0.000 1.096 135 F CA 1.261 59.279 58.000 0.031 0.000 1.255 135 F CB -0.190 38.785 39.000 -0.042 0.000 0.997 135 F HN -0.097 nan 8.300 nan 0.000 0.479 136 I N 0.512 121.068 120.570 -0.023 0.000 2.069 136 I HA -0.357 3.813 4.170 0.000 0.000 0.237 136 I C 2.742 178.752 176.117 -0.178 0.000 1.053 136 I CA 2.138 63.356 61.300 -0.138 0.000 1.311 136 I CB -1.032 36.976 38.000 0.014 0.000 1.030 136 I HN 0.194 nan 8.210 nan 0.000 0.398 137 R N 1.439 121.888 120.500 -0.085 0.000 2.070 137 R HA -0.140 4.200 4.340 0.000 0.000 0.233 137 R C 2.400 178.650 176.300 -0.084 0.000 1.137 137 R CA 1.616 57.677 56.100 -0.065 0.000 0.945 137 R CB -0.109 30.177 30.300 -0.023 0.000 0.845 137 R HN 0.298 nan 8.270 nan 0.000 0.430 138 R N -0.476 119.991 120.500 -0.056 0.000 2.275 138 R HA 0.054 4.394 4.340 0.000 0.000 0.199 138 R C 1.665 177.888 176.300 -0.128 0.000 0.989 138 R CA 0.525 56.594 56.100 -0.052 0.000 1.016 138 R CB 0.542 30.860 30.300 0.029 0.000 0.918 138 R HN 0.163 nan 8.270 nan 0.000 0.473 139 V N -0.273 119.490 119.914 -0.251 0.000 3.054 139 V HA 0.002 4.122 4.120 0.000 0.000 0.227 139 V C 1.721 177.555 176.094 -0.433 0.000 1.252 139 V CA 0.399 62.476 62.300 -0.372 0.000 1.279 139 V CB -0.261 31.287 31.823 -0.459 0.000 1.118 139 V HN 0.212 nan 8.190 nan 0.000 0.504 140 L N -0.698 120.142 121.223 -0.638 0.000 2.354 140 L HA 0.301 4.641 4.340 0.000 0.000 0.212 140 L C 2.176 178.919 176.870 -0.212 0.000 1.091 140 L CA 1.321 55.931 54.840 -0.384 0.000 0.828 140 L CB -0.376 41.474 42.059 -0.349 0.000 0.973 140 L HN 0.308 nan 8.230 nan 0.000 0.461 141 E N 1.277 121.357 120.200 -0.200 0.000 2.169 141 E HA -0.182 4.168 4.350 0.000 0.000 0.202 141 E C -0.704 175.808 176.600 -0.146 0.000 1.016 141 E CA 2.463 58.785 56.400 -0.131 0.000 0.817 141 E CB -0.666 28.968 29.700 -0.109 0.000 0.736 141 E HN 0.547 nan 8.360 nan 0.000 0.462 142 P HA -0.095 nan 4.420 nan 0.000 0.224 142 P C 1.083 178.321 177.300 -0.102 0.000 1.157 142 P CA 0.710 63.737 63.100 -0.121 0.000 0.799 142 P CB 0.168 31.808 31.700 -0.100 0.000 0.809 143 L N -0.919 120.249 121.223 -0.092 0.000 2.056 143 L HA -0.087 4.253 4.340 0.000 0.000 0.207 143 L C 2.538 179.374 176.870 -0.056 0.000 1.078 143 L CA 1.267 56.077 54.840 -0.050 0.000 0.749 143 L CB -2.210 39.833 42.059 -0.027 0.000 0.901 143 L HN -0.038 nan 8.230 nan 0.000 0.433 144 L N 0.229 121.399 121.223 -0.088 0.000 1.989 144 L HA -0.173 4.167 4.340 0.000 0.000 0.211 144 L C 2.732 179.487 176.870 -0.191 0.000 1.071 144 L CA 2.130 56.889 54.840 -0.135 0.000 0.749 144 L CB -1.380 40.593 42.059 -0.144 0.000 0.890 144 L HN 0.249 nan 8.230 nan 0.000 0.431 145 A N -1.021 121.652 122.820 -0.246 0.000 1.948 145 A HA -0.282 4.038 4.320 0.000 0.000 0.220 145 A C 2.320 179.829 177.584 -0.126 0.000 1.177 145 A CA 2.084 53.916 52.037 -0.343 0.000 0.636 145 A CB -0.511 18.289 19.000 -0.334 0.000 0.815 145 A HN 0.475 nan 8.150 nan 0.000 0.449 146 K N -0.720 119.634 120.400 -0.076 0.000 2.155 146 K HA 0.095 4.415 4.320 0.000 0.000 0.203 146 K C 1.325 177.929 176.600 0.006 0.000 1.052 146 K CA 1.150 57.426 56.287 -0.018 0.000 0.948 146 K CB -0.203 32.293 32.500 -0.007 0.000 0.728 146 K HN 0.534 nan 8.250 nan 0.000 0.448 147 I N 0.536 121.107 120.570 0.003 0.000 3.550 147 I HA -0.032 4.139 4.170 0.000 0.000 0.295 147 I C 0.998 177.146 176.117 0.051 0.000 1.291 147 I CA 0.441 61.783 61.300 0.070 0.000 1.298 147 I CB -0.244 37.808 38.000 0.086 0.000 1.026 147 I HN 0.400 nan 8.210 nan 0.000 0.491 148 G N 1.515 110.295 108.800 -0.034 0.000 2.176 148 G HA2 -0.268 3.692 3.960 0.000 0.000 0.253 148 G HA3 -0.268 3.692 3.960 0.000 0.000 0.253 148 G C 0.287 175.094 174.900 -0.155 0.000 0.979 148 G CA -0.349 44.698 45.100 -0.090 0.000 0.641 148 G HN 0.355 nan 8.290 nan 0.000 0.530 149 I N 1.108 121.534 120.570 -0.240 0.000 2.395 149 I HA 0.392 4.562 4.170 0.000 0.000 0.289 149 I C 0.215 176.164 176.117 -0.279 0.000 1.023 149 I CA -0.734 60.317 61.300 -0.415 0.000 1.350 149 I CB 0.852 38.378 38.000 -0.790 0.000 1.409 149 I HN 0.033 nan 8.210 nan 0.000 0.507 150 H N 5.217 124.135 119.070 -0.254 0.000 2.638 150 H HA 0.445 5.001 4.556 0.000 0.000 0.303 150 H C -0.691 174.641 175.328 0.006 0.000 1.034 150 H CA -0.336 55.648 56.048 -0.106 0.000 1.225 150 H CB 0.944 30.651 29.762 -0.092 0.000 1.394 150 H HN 0.492 nan 8.280 nan 0.000 0.477 151 Q N 2.438 122.234 119.800 -0.007 0.000 2.359 151 Q HA 0.419 4.759 4.340 0.000 0.000 0.274 151 Q C -1.452 174.565 176.000 0.028 0.000 1.074 151 Q CA -0.880 54.980 55.803 0.095 0.000 0.810 151 Q CB 2.182 31.038 28.738 0.196 0.000 1.342 151 Q HN 0.598 nan 8.270 nan 0.000 0.427 152 Q N 2.004 121.835 119.800 0.052 0.000 2.295 152 Q HA 0.367 4.707 4.340 0.000 0.000 0.259 152 Q C -1.621 174.398 176.000 0.033 0.000 0.966 152 Q CA -0.329 55.489 55.803 0.025 0.000 0.763 152 Q CB 2.262 31.014 28.738 0.024 0.000 1.283 152 Q HN 0.688 nan 8.270 nan 0.000 0.445 153 T N 2.074 116.638 114.554 0.017 0.000 2.795 153 T HA 0.494 4.844 4.350 0.000 0.000 0.282 153 T C -0.381 174.319 174.700 -0.000 0.000 0.980 153 T CA -0.369 61.738 62.100 0.012 0.000 1.012 153 T CB 1.357 70.227 68.868 0.003 0.000 0.936 153 T HN 0.358 nan 8.240 nan 0.000 0.457 154 T N 4.247 118.800 114.554 -0.002 0.000 2.812 154 T HA 0.363 4.713 4.350 0.000 0.000 0.282 154 T C -0.530 174.150 174.700 -0.034 0.000 0.990 154 T CA -0.793 61.301 62.100 -0.010 0.000 0.960 154 T CB 1.049 69.919 68.868 0.002 0.000 0.948 154 T HN 0.228 nan 8.240 nan 0.000 0.438 155 L N 4.296 125.483 121.223 -0.060 0.000 2.369 155 L HA 0.345 4.685 4.340 0.000 0.000 0.279 155 L C 0.709 177.529 176.870 -0.084 0.000 1.108 155 L CA -0.084 54.674 54.840 -0.136 0.000 0.852 155 L CB 0.327 42.236 42.059 -0.249 0.000 1.169 155 L HN 0.778 nan 8.230 nan 0.000 0.452 156 L N 3.969 125.148 121.223 -0.073 0.000 2.556 156 L HA 0.260 4.600 4.340 0.000 0.000 0.226 156 L C 0.592 177.464 176.870 0.003 0.000 1.089 156 L CA 0.100 54.927 54.840 -0.021 0.000 0.864 156 L CB 0.174 42.226 42.059 -0.011 0.000 1.067 156 L HN 0.495 nan 8.230 nan 0.000 0.477 157 R N -0.316 120.169 120.500 -0.025 0.000 2.560 157 R HA 0.252 4.592 4.340 0.000 0.000 0.267 157 R C -1.493 174.794 176.300 -0.023 0.000 1.150 157 R CA -0.453 55.664 56.100 0.028 0.000 0.997 157 R CB 1.209 31.523 30.300 0.023 0.000 1.250 157 R HN 0.032 nan 8.270 nan 0.000 0.433 158 H N 0.624 119.651 119.070 -0.072 0.000 2.487 158 H HA 0.384 4.940 4.556 0.000 0.000 0.333 158 H C 0.319 175.525 175.328 -0.203 0.000 1.114 158 H CA -0.087 55.826 56.048 -0.225 0.000 1.310 158 H CB 1.948 31.473 29.762 -0.395 0.000 1.462 158 H HN 0.707 nan 8.280 nan 0.000 0.516 159 G N 3.508 112.234 108.800 -0.122 0.000 2.588 159 G HA2 0.354 4.314 3.960 0.000 0.000 0.312 159 G HA3 0.354 4.314 3.960 0.000 0.000 0.312 159 G C -0.948 173.909 174.900 -0.073 0.000 1.257 159 G CA -0.433 44.645 45.100 -0.037 0.000 0.994 159 G HN 0.341 nan 8.290 nan 0.000 0.498 160 F N 2.048 122.040 119.950 0.070 0.000 2.424 160 F HA 0.258 4.785 4.527 0.000 0.000 0.356 160 F C 0.696 176.540 175.800 0.073 0.000 1.110 160 F CA -0.748 57.298 58.000 0.076 0.000 1.161 160 F CB 0.834 39.864 39.000 0.049 0.000 1.115 160 F HN 0.533 nan 8.300 nan 0.000 0.507 161 Y N 7.149 127.544 120.300 0.159 0.000 2.811 161 Y HA 0.021 4.571 4.550 0.000 0.000 0.334 161 Y C -1.254 174.701 175.900 0.092 0.000 1.247 161 Y CA -1.525 56.627 58.100 0.086 0.000 1.526 161 Y CB 0.574 39.063 38.460 0.049 0.000 1.284 161 Y HN 0.405 nan 8.280 nan 0.000 0.586 162 P HA 0.132 nan 4.420 nan 0.000 0.262 162 P C 0.482 177.569 177.300 -0.354 0.000 1.304 162 P CA 0.907 63.520 63.100 -0.811 0.000 0.859 162 P CB 0.190 31.532 31.700 -0.598 0.000 1.310 163 A N 0.967 123.710 122.820 -0.128 0.000 1.841 163 A HA 0.301 4.621 4.320 0.000 0.000 0.216 163 A C 1.387 178.942 177.584 -0.050 0.000 1.199 163 A CA 1.832 53.841 52.037 -0.047 0.000 0.621 163 A CB -1.521 17.508 19.000 0.049 0.000 0.835 163 A HN 0.455 nan 8.150 nan 0.000 0.445 164 G N -4.008 104.775 108.800 -0.027 0.000 2.627 164 G HA2 0.384 4.344 3.960 0.000 0.000 0.214 164 G HA3 0.384 4.344 3.960 0.000 0.000 0.214 164 G C 1.102 176.005 174.900 0.004 0.000 1.331 164 G CA 0.668 45.755 45.100 -0.023 0.000 0.891 164 G HN 2.210 nan 8.290 nan 0.000 0.539 165 G N -1.698 107.103 108.800 0.002 0.000 2.176 165 G HA2 0.272 4.232 3.960 0.000 0.000 0.253 165 G HA3 0.272 4.232 3.960 0.000 0.000 0.253 165 G C 1.618 176.523 174.900 0.009 0.000 0.979 165 G CA 1.196 46.303 45.100 0.011 0.000 0.641 165 G HN 2.464 nan 8.290 nan 0.000 0.530 166 G N -1.010 107.784 108.800 -0.010 0.000 2.569 166 G HA2 0.597 4.557 3.960 0.000 0.000 0.249 166 G HA3 0.597 4.557 3.960 0.000 0.000 0.249 166 G C -0.419 174.459 174.900 -0.036 0.000 1.216 166 G CA 0.321 45.398 45.100 -0.038 0.000 0.845 166 G HN 1.078 nan 8.290 nan 0.000 0.568 167 V N 1.303 121.186 119.914 -0.050 0.000 2.569 167 V HA 0.413 4.533 4.120 0.000 0.000 0.301 167 V C -0.424 175.635 176.094 -0.058 0.000 1.044 167 V CA -0.582 61.699 62.300 -0.033 0.000 0.874 167 V CB 1.699 33.515 31.823 -0.012 0.000 1.002 167 V HN 0.578 nan 8.190 nan 0.000 0.424 168 V N 3.381 123.269 119.914 -0.042 0.000 2.680 168 V HA 0.949 5.069 4.120 0.000 0.000 0.309 168 V C 0.042 176.135 176.094 -0.001 0.000 1.052 168 V CA -0.466 61.806 62.300 -0.046 0.000 0.908 168 V CB 2.009 33.800 31.823 -0.054 0.000 1.001 168 V HN 1.019 nan 8.190 nan 0.000 0.431 169 A N 2.611 125.433 122.820 0.004 0.000 2.381 169 A HA 0.814 5.134 4.320 0.000 0.000 0.299 169 A C -0.472 177.134 177.584 0.037 0.000 1.049 169 A CA -0.463 51.593 52.037 0.032 0.000 0.715 169 A CB 1.847 20.863 19.000 0.027 0.000 1.222 169 A HN 0.662 nan 8.150 nan 0.000 0.428 170 T N 1.804 116.394 114.554 0.062 0.000 2.807 170 T HA 0.474 4.824 4.350 0.000 0.000 0.279 170 T C -0.778 173.976 174.700 0.089 0.000 0.993 170 T CA -0.290 61.852 62.100 0.070 0.000 0.970 170 T CB 1.280 70.194 68.868 0.076 0.000 0.950 170 T HN 0.601 nan 8.240 nan 0.000 0.441 171 E N 2.626 122.876 120.200 0.084 0.000 2.175 171 E HA 0.582 4.932 4.350 0.000 0.000 0.278 171 E C -0.857 175.815 176.600 0.120 0.000 0.969 171 E CA -0.426 56.029 56.400 0.092 0.000 0.796 171 E CB 1.605 31.346 29.700 0.068 0.000 1.104 171 E HN 0.409 nan 8.360 nan 0.000 0.395 172 V N 1.192 121.193 119.914 0.145 0.000 3.074 172 V HA 0.646 4.766 4.120 0.000 0.000 0.314 172 V C -0.132 176.061 176.094 0.165 0.000 1.117 172 V CA -0.901 61.515 62.300 0.194 0.000 1.014 172 V CB 2.294 34.272 31.823 0.259 0.000 1.057 172 V HN 0.553 nan 8.190 nan 0.000 0.438 173 S N 1.662 117.466 115.700 0.175 0.000 2.619 173 S HA 0.581 5.051 4.470 0.000 0.000 0.280 173 S C -2.898 171.760 174.600 0.096 0.000 1.150 173 S CA -0.886 57.378 58.200 0.108 0.000 0.978 173 S CB 2.169 65.407 63.200 0.062 0.000 1.041 173 S HN 0.641 nan 8.310 nan 0.000 0.485 174 P HA -0.025 nan 4.420 nan 0.000 0.260 174 P C -0.704 176.521 177.300 -0.126 0.000 1.172 174 P CA -0.039 63.066 63.100 0.008 0.000 0.760 174 P CB 0.199 31.895 31.700 -0.008 0.000 0.773 175 V N 3.723 123.491 119.914 -0.244 0.000 2.509 175 V HA -0.008 4.112 4.120 0.000 0.000 0.297 175 V C 1.536 177.375 176.094 -0.426 0.000 1.014 175 V CA 1.052 63.076 62.300 -0.459 0.000 1.127 175 V CB -0.191 31.157 31.823 -0.791 0.000 0.925 175 V HN 0.716 nan 8.190 nan 0.000 0.480 176 A N 4.866 127.470 122.820 -0.360 0.000 1.831 176 A HA 0.183 4.503 4.320 0.000 0.000 0.213 176 A C 1.148 178.571 177.584 -0.269 0.000 1.223 176 A CA 1.204 53.086 52.037 -0.260 0.000 0.604 176 A CB -0.120 18.750 19.000 -0.216 0.000 0.878 176 A HN 1.061 nan 8.150 nan 0.000 0.450 177 S N -2.233 113.277 115.700 -0.317 0.000 2.549 177 S HA 0.726 5.196 4.470 0.000 0.000 0.280 177 S C -0.955 173.430 174.600 -0.359 0.000 1.109 177 S CA -0.738 57.321 58.200 -0.236 0.000 0.905 177 S CB 1.108 64.239 63.200 -0.115 0.000 1.081 177 S HN 0.123 nan 8.310 nan 0.000 0.477 178 F N 1.977 121.896 119.950 -0.051 0.000 2.377 178 F HA 0.576 5.103 4.527 0.000 0.000 0.328 178 F C 0.871 176.653 175.800 -0.031 0.000 1.094 178 F CA -0.381 57.593 58.000 -0.042 0.000 1.093 178 F CB 1.325 40.312 39.000 -0.021 0.000 1.214 178 F HN 0.586 nan 8.300 nan 0.000 0.518 179 N N -0.220 118.617 118.700 0.228 0.000 2.381 179 N HA 0.387 5.127 4.740 0.000 0.000 0.294 179 N C -1.255 174.319 175.510 0.107 0.000 1.216 179 N CA -0.631 52.489 53.050 0.117 0.000 0.803 179 N CB 1.829 40.353 38.487 0.060 0.000 1.372 179 N HN 0.355 nan 8.380 nan 0.000 0.500 180 T N 1.225 115.814 114.554 0.059 0.000 2.738 180 T HA 0.232 4.583 4.350 0.000 0.000 0.298 180 T C 0.207 174.929 174.700 0.037 0.000 0.962 180 T CA -0.535 61.586 62.100 0.035 0.000 0.972 180 T CB 0.445 69.320 68.868 0.012 0.000 0.928 180 T HN 0.175 nan 8.240 nan 0.000 0.474 181 L N 4.129 125.380 121.223 0.047 0.000 2.278 181 L HA 0.417 4.757 4.340 0.000 0.000 0.287 181 L C -0.494 176.412 176.870 0.060 0.000 1.072 181 L CA -0.265 54.612 54.840 0.061 0.000 0.819 181 L CB 0.938 43.051 42.059 0.089 0.000 1.176 181 L HN 0.693 nan 8.230 nan 0.000 0.435 182 Q N 4.813 124.646 119.800 0.055 0.000 2.454 182 Q HA 0.516 4.856 4.340 0.000 0.000 0.255 182 Q C -1.177 174.867 176.000 0.073 0.000 1.034 182 Q CA -0.007 55.827 55.803 0.053 0.000 0.736 182 Q CB 1.697 30.453 28.738 0.030 0.000 1.210 182 Q HN 0.668 nan 8.270 nan 0.000 0.500 183 L N 0.483 121.775 121.223 0.115 0.000 2.334 183 L HA 0.866 5.206 4.340 0.000 0.000 0.270 183 L C 0.795 177.743 176.870 0.130 0.000 1.018 183 L CA -0.344 54.575 54.840 0.131 0.000 0.811 183 L CB 1.858 44.029 42.059 0.186 0.000 1.271 183 L HN 0.743 nan 8.230 nan 0.000 0.443 184 G N 0.199 109.064 108.800 0.107 0.000 3.410 184 G HA2 0.108 4.068 3.960 0.000 0.000 0.127 184 G HA3 0.108 4.068 3.960 0.000 0.000 0.127 184 G C -0.488 174.457 174.900 0.075 0.000 1.332 184 G CA -0.295 44.861 45.100 0.094 0.000 1.156 184 G HN 0.447 nan 8.290 nan 0.000 0.591 185 E N 1.089 121.320 120.200 0.052 0.000 2.283 185 E HA 0.255 4.605 4.350 0.000 0.000 0.278 185 E C 0.785 177.406 176.600 0.034 0.000 1.027 185 E CA -0.650 55.770 56.400 0.033 0.000 0.843 185 E CB 2.526 32.240 29.700 0.022 0.000 1.062 185 E HN 0.402 nan 8.360 nan 0.000 0.401 186 R N 2.539 123.049 120.500 0.017 0.000 2.120 186 R HA -0.103 4.237 4.340 0.000 0.000 0.234 186 R C 0.728 177.045 176.300 0.027 0.000 1.123 186 R CA 1.447 57.563 56.100 0.027 0.000 0.975 186 R CB -0.187 30.097 30.300 -0.027 0.000 0.866 186 R HN 0.794 nan 8.270 nan 0.000 0.446 187 G N 0.208 109.016 108.800 0.013 0.000 2.728 187 G HA2 -0.234 3.726 3.960 0.000 0.000 0.294 187 G HA3 -0.234 3.726 3.960 0.000 0.000 0.294 187 G C -1.228 173.678 174.900 0.009 0.000 1.342 187 G CA -0.312 44.796 45.100 0.014 0.000 0.866 187 G HN 0.421 nan 8.290 nan 0.000 0.534 188 N N -0.433 118.273 118.700 0.010 0.000 2.518 188 N HA 0.442 5.182 4.740 0.000 0.000 0.283 188 N C 0.512 176.029 175.510 0.012 0.000 1.119 188 N CA -0.440 52.616 53.050 0.009 0.000 0.983 188 N CB 1.277 39.770 38.487 0.010 0.000 1.139 188 N HN 0.454 nan 8.380 nan 0.000 0.465 189 I N 1.308 121.887 120.570 0.015 0.000 2.872 189 I HA -0.143 4.027 4.170 0.000 0.000 0.291 189 I C 1.540 177.659 176.117 0.003 0.000 1.216 189 I CA 0.424 61.734 61.300 0.016 0.000 1.424 189 I CB 0.617 38.630 38.000 0.021 0.000 1.351 189 I HN 0.350 nan 8.210 nan 0.000 0.592 190 V N 3.545 123.448 119.914 -0.017 0.000 3.151 190 V HA 0.173 4.293 4.120 0.000 0.000 0.241 190 V C 0.166 176.197 176.094 -0.104 0.000 1.173 190 V CA 0.700 62.972 62.300 -0.046 0.000 1.154 190 V CB -0.062 31.728 31.823 -0.055 0.000 0.898 190 V HN 0.950 nan 8.190 nan 0.000 0.473 194 G N 0.701 109.505 108.800 0.006 0.000 2.410 194 G HA2 0.614 4.574 3.960 0.000 0.000 0.330 194 G HA3 0.614 4.574 3.960 0.000 0.000 0.330 194 G C -1.198 173.685 174.900 -0.028 0.000 1.142 194 G CA -0.190 44.909 45.100 -0.002 0.000 0.902 194 G HN 0.509 nan 8.290 nan 0.000 0.491 195 E N 0.321 120.489 120.200 -0.054 0.000 2.352 195 E HA 0.499 4.849 4.350 0.000 0.000 0.280 195 E C -1.734 174.828 176.600 -0.063 0.000 0.930 195 E CA -0.565 55.775 56.400 -0.100 0.000 0.765 195 E CB 2.684 32.258 29.700 -0.210 0.000 1.219 195 E HN 0.300 nan 8.360 nan 0.000 0.434 196 V N 3.926 123.813 119.914 -0.045 0.000 2.823 196 V HA 0.505 4.625 4.120 0.000 0.000 0.312 196 V C -0.448 175.656 176.094 0.017 0.000 1.072 196 V CA -0.896 61.405 62.300 0.002 0.000 0.937 196 V CB 1.950 33.781 31.823 0.013 0.000 1.013 196 V HN 0.668 nan 8.190 nan 0.000 0.430 197 L N 4.889 126.138 121.223 0.043 0.000 2.342 197 L HA 0.625 4.965 4.340 0.000 0.000 0.276 197 L C -1.387 175.493 176.870 0.016 0.000 0.997 197 L CA -0.411 54.474 54.840 0.074 0.000 0.838 197 L CB 1.220 43.342 42.059 0.104 0.000 1.224 197 L HN 0.570 nan 8.230 nan 0.000 0.416 198 L N 4.754 125.976 121.223 -0.002 0.000 2.325 198 L HA 0.796 5.136 4.340 0.000 0.000 0.278 198 L C -0.069 176.746 176.870 -0.092 0.000 1.023 198 L CA -0.434 54.355 54.840 -0.086 0.000 0.811 198 L CB 1.830 43.852 42.059 -0.063 0.000 1.249 198 L HN 0.674 nan 8.230 nan 0.000 0.431 199 A N 1.552 124.250 122.820 -0.202 0.000 2.569 199 A HA 0.603 4.923 4.320 0.000 0.000 0.282 199 A C 0.476 177.959 177.584 -0.168 0.000 1.165 199 A CA 0.096 52.053 52.037 -0.135 0.000 0.747 199 A CB 0.886 19.832 19.000 -0.090 0.000 1.215 199 A HN 1.016 nan 8.150 nan 0.000 0.431 200 G N 0.732 109.475 108.800 -0.095 0.000 2.160 200 G HA2 -0.085 3.875 3.960 0.000 0.000 0.251 200 G HA3 -0.085 3.875 3.960 0.000 0.000 0.251 200 G C 0.058 174.898 174.900 -0.100 0.000 1.008 200 G CA 0.444 45.494 45.100 -0.083 0.000 0.724 200 G HN 1.539 nan 8.290 nan 0.000 0.514 201 V N 1.498 121.341 119.914 -0.118 0.000 2.680 201 V HA 0.656 4.776 4.120 0.000 0.000 0.309 201 V C -1.552 174.476 176.094 -0.110 0.000 1.052 201 V CA -1.629 60.594 62.300 -0.129 0.000 0.908 201 V CB 2.145 33.869 31.823 -0.165 0.000 1.001 201 V HN 0.197 nan 8.190 nan 0.000 0.431 202 P HA 0.193 nan 4.420 nan 0.000 0.274 202 P C 0.134 177.370 177.300 -0.108 0.000 1.231 202 P CA -0.539 62.505 63.100 -0.093 0.000 0.790 202 P CB 0.875 32.554 31.700 -0.036 0.000 0.951 203 R N 1.559 122.053 120.500 -0.010 0.000 2.362 203 R HA -0.133 4.207 4.340 0.000 0.000 0.204 203 R C 0.931 177.270 176.300 0.064 0.000 1.088 203 R CA 0.767 56.877 56.100 0.017 0.000 1.121 203 R CB -0.713 29.608 30.300 0.036 0.000 0.954 203 R HN 0.670 nan 8.270 nan 0.000 0.478 204 H N -4.294 114.774 119.070 -0.003 0.000 2.855 204 H HA 0.121 4.677 4.556 0.000 0.000 0.259 204 H C 1.446 176.772 175.328 -0.003 0.000 0.972 204 H CA 0.212 56.259 56.048 -0.002 0.000 1.213 204 H CB -0.028 29.732 29.762 -0.004 0.000 1.451 204 H HN -0.020 nan 8.280 nan 0.000 0.484 205 V N 0.846 120.598 119.914 -0.271 0.000 2.488 205 V HA -0.037 4.083 4.120 0.000 0.000 0.246 205 V C 2.824 178.879 176.094 -0.065 0.000 1.046 205 V CA 1.254 63.440 62.300 -0.190 0.000 1.053 205 V CB -1.101 30.584 31.823 -0.231 0.000 0.679 205 V HN 0.636 nan 8.190 nan 0.000 0.458 206 A N 1.828 124.618 122.820 -0.050 0.000 1.841 206 A HA -0.291 4.029 4.320 0.000 0.000 0.216 206 A C 2.278 179.870 177.584 0.014 0.000 1.199 206 A CA 2.277 54.308 52.037 -0.010 0.000 0.621 206 A CB -0.755 18.247 19.000 0.003 0.000 0.835 206 A HN 0.760 nan 8.150 nan 0.000 0.445 207 E N -0.173 120.045 120.200 0.029 0.000 2.097 207 E HA -0.273 4.077 4.350 0.000 0.000 0.196 207 E C 2.097 178.720 176.600 0.038 0.000 1.000 207 E CA 1.336 57.760 56.400 0.040 0.000 0.804 207 E CB -0.476 29.255 29.700 0.051 0.000 0.740 207 E HN 0.606 nan 8.360 nan 0.000 0.454 208 R N 0.898 121.425 120.500 0.046 0.000 2.105 208 R HA -0.126 4.214 4.340 0.000 0.000 0.239 208 R C 2.332 178.647 176.300 0.025 0.000 1.135 208 R CA 1.796 57.921 56.100 0.041 0.000 0.967 208 R CB -0.235 30.099 30.300 0.058 0.000 0.861 208 R HN 0.384 nan 8.270 nan 0.000 0.442 209 E N 0.560 120.772 120.200 0.019 0.000 2.028 209 E HA -0.148 4.202 4.350 0.000 0.000 0.191 209 E C 2.057 178.675 176.600 0.030 0.000 0.988 209 E CA 0.961 57.373 56.400 0.020 0.000 0.799 209 E CB -0.085 29.624 29.700 0.015 0.000 0.755 209 E HN 0.226 nan 8.360 nan 0.000 0.447 210 I N 1.144 121.732 120.570 0.031 0.000 2.127 210 I HA -0.334 3.836 4.170 0.000 0.000 0.241 210 I C 2.479 178.620 176.117 0.039 0.000 1.075 210 I CA 1.225 62.549 61.300 0.040 0.000 1.334 210 I CB -0.291 37.731 38.000 0.037 0.000 1.040 210 I HN 0.105 nan 8.210 nan 0.000 0.405 211 A N 0.601 123.438 122.820 0.028 0.000 1.884 211 A HA -0.335 3.985 4.320 0.000 0.000 0.219 211 A C 2.409 179.997 177.584 0.007 0.000 1.197 211 A CA 3.194 55.242 52.037 0.018 0.000 0.637 211 A CB -1.597 17.412 19.000 0.015 0.000 0.827 211 A HN 0.544 nan 8.150 nan 0.000 0.450 212 T N -0.351 114.205 114.554 0.004 0.000 2.699 212 T HA -0.176 4.174 4.350 0.000 0.000 0.268 212 T C 1.812 176.496 174.700 -0.026 0.000 1.036 212 T CA 1.580 63.670 62.100 -0.017 0.000 1.147 212 T CB -0.633 68.230 68.868 -0.009 0.000 0.862 212 T HN 0.346 nan 8.240 nan 0.000 0.446 213 L N 1.072 122.315 121.223 0.034 0.000 2.017 213 L HA -0.007 4.333 4.340 0.000 0.000 0.208 213 L C 3.261 180.183 176.870 0.086 0.000 1.073 213 L CA 1.321 56.230 54.840 0.114 0.000 0.745 213 L CB -0.855 41.310 42.059 0.178 0.000 0.894 213 L HN 0.346 nan 8.230 nan 0.000 0.432 214 A N 0.228 123.087 122.820 0.066 0.000 2.125 214 A HA -0.106 4.214 4.320 0.000 0.000 0.219 214 A C 2.269 179.849 177.584 -0.007 0.000 1.156 214 A CA 1.456 53.525 52.037 0.053 0.000 0.671 214 A CB -0.989 18.035 19.000 0.040 0.000 0.794 214 A HN 0.491 nan 8.150 nan 0.000 0.459 215 G N -1.359 107.406 108.800 -0.059 0.000 2.484 215 G HA2 0.059 4.019 3.960 0.000 0.000 0.218 215 G HA3 0.059 4.019 3.960 0.000 0.000 0.218 215 G C 1.298 176.093 174.900 -0.176 0.000 1.130 215 G CA 1.248 46.289 45.100 -0.099 0.000 0.784 215 G HN 0.551 nan 8.290 nan 0.000 0.543 216 S N -0.905 114.594 115.700 -0.334 0.000 2.687 216 S HA 0.438 4.908 4.470 0.000 0.000 0.247 216 S C -0.522 173.769 174.600 -0.516 0.000 1.050 216 S CA -0.453 57.433 58.200 -0.523 0.000 1.063 216 S CB 0.566 63.276 63.200 -0.818 0.000 1.039 216 S HN 0.115 nan 8.310 nan 0.000 0.580 217 F N 1.780 121.733 119.950 0.006 0.000 2.565 217 F HA 0.499 5.026 4.527 0.000 0.000 0.313 217 F C 0.104 175.916 175.800 0.020 0.000 1.091 217 F CA -1.661 56.348 58.000 0.015 0.000 0.915 217 F CB 1.401 40.413 39.000 0.019 0.000 1.208 217 F HN -0.267 nan 8.300 nan 0.000 0.453 218 S N 3.832 119.677 115.700 0.242 0.000 3.036 218 S HA 0.432 4.902 4.470 0.000 0.000 0.301 218 S C -0.156 174.528 174.600 0.140 0.000 1.205 218 S CA -0.558 57.726 58.200 0.141 0.000 0.999 218 S CB -0.668 62.597 63.200 0.109 0.000 1.337 218 S HN 0.355 nan 8.310 nan 0.000 0.515 219 L N 3.039 124.340 121.223 0.130 0.000 2.380 219 L HA 0.249 4.589 4.340 0.000 0.000 0.273 219 L C 1.787 178.720 176.870 0.104 0.000 1.138 219 L CA -0.511 54.401 54.840 0.120 0.000 0.832 219 L CB 0.344 42.468 42.059 0.107 0.000 1.124 219 L HN 0.648 nan 8.230 nan 0.000 0.454 220 H N 1.843 120.929 119.070 0.026 0.000 2.502 220 H HA 0.181 4.737 4.556 0.000 0.000 0.283 220 H C -0.136 175.205 175.328 0.022 0.000 1.015 220 H CA 0.756 56.817 56.048 0.021 0.000 1.298 220 H CB 0.783 30.553 29.762 0.013 0.000 1.411 220 H HN 0.643 nan 8.280 nan 0.000 0.556 221 E N 0.074 120.351 120.200 0.128 0.000 2.363 221 E HA 0.193 4.543 4.350 0.000 0.000 0.281 221 E C -1.158 175.479 176.600 0.063 0.000 0.953 221 E CA -0.406 56.043 56.400 0.082 0.000 0.778 221 E CB 2.366 32.120 29.700 0.090 0.000 1.220 221 E HN 0.131 nan 8.360 nan 0.000 0.431 222 Q N 2.249 122.081 119.800 0.053 0.000 2.401 222 Q HA 0.376 4.716 4.340 0.000 0.000 0.260 222 Q C -1.197 174.835 176.000 0.053 0.000 1.034 222 Q CA -0.346 55.485 55.803 0.047 0.000 0.737 222 Q CB 1.327 30.092 28.738 0.044 0.000 1.227 222 Q HN 0.413 nan 8.270 nan 0.000 0.488 223 N N 2.740 121.469 118.700 0.049 0.000 2.361 223 N HA 0.602 5.342 4.740 0.000 0.000 0.302 223 N C -1.091 174.472 175.510 0.088 0.000 1.074 223 N CA -0.609 52.495 53.050 0.089 0.000 0.850 223 N CB 1.805 40.359 38.487 0.113 0.000 1.228 223 N HN 0.285 nan 8.380 nan 0.000 0.491 224 I N 1.780 122.443 120.570 0.155 0.000 2.406 224 I HA 0.209 4.379 4.170 0.000 0.000 0.290 224 I C -0.895 175.385 176.117 0.271 0.000 0.999 224 I CA -0.465 60.919 61.300 0.139 0.000 1.124 224 I CB 1.024 39.074 38.000 0.084 0.000 1.289 224 I HN 0.479 nan 8.210 nan 0.000 0.441 225 H N 4.448 123.533 119.070 0.026 0.000 2.539 225 H HA 0.482 5.038 4.556 0.000 0.000 0.332 225 H C -1.017 174.322 175.328 0.018 0.000 1.031 225 H CA -1.095 54.971 56.048 0.029 0.000 1.206 225 H CB 1.020 30.808 29.762 0.044 0.000 1.446 225 H HN 0.429 nan 8.280 nan 0.000 0.496 226 N N 3.393 122.143 118.700 0.084 0.000 2.417 226 N HA 0.381 5.121 4.740 0.000 0.000 0.274 226 N C -0.692 174.840 175.510 0.037 0.000 0.987 226 N CA -0.538 52.538 53.050 0.044 0.000 0.912 226 N CB 1.808 40.307 38.487 0.021 0.000 1.177 226 N HN 0.290 nan 8.380 nan 0.000 0.490 227 L N 2.158 123.408 121.223 0.045 0.000 2.332 227 L HA 0.654 4.994 4.340 0.000 0.000 0.269 227 L C -2.047 174.850 176.870 0.045 0.000 1.016 227 L CA -2.158 52.718 54.840 0.061 0.000 0.809 227 L CB 1.225 43.344 42.059 0.101 0.000 1.280 227 L HN 0.230 nan 8.230 nan 0.000 0.447 228 P HA 0.172 nan 4.420 nan 0.000 0.271 228 P C 0.016 177.338 177.300 0.038 0.000 1.218 228 P CA -0.252 62.871 63.100 0.039 0.000 0.780 228 P CB 0.539 32.267 31.700 0.045 0.000 0.901 229 R N 1.186 121.697 120.500 0.018 0.000 2.170 229 R HA -0.180 4.160 4.340 0.000 0.000 0.242 229 R C 1.271 177.585 176.300 0.024 0.000 1.145 229 R CA 1.215 57.319 56.100 0.007 0.000 0.984 229 R CB -0.551 29.750 30.300 0.000 0.000 0.869 229 R HN 0.506 nan 8.270 nan 0.000 0.455 230 D N 1.144 121.565 120.400 0.036 0.000 2.149 230 D HA -0.204 4.436 4.640 0.000 0.000 0.194 230 D C 1.434 177.776 176.300 0.071 0.000 1.001 230 D CA 1.357 55.384 54.000 0.045 0.000 0.849 230 D CB -0.111 40.717 40.800 0.047 0.000 0.939 230 D HN 0.132 nan 8.370 nan 0.000 0.449 231 Q N -0.188 119.673 119.800 0.102 0.000 2.547 231 Q HA 0.225 4.565 4.340 0.000 0.000 0.217 231 Q C 0.651 176.772 176.000 0.201 0.000 0.978 231 Q CA 0.446 56.360 55.803 0.185 0.000 0.962 231 Q CB -0.320 28.576 28.738 0.263 0.000 0.990 231 Q HN 0.336 nan 8.270 nan 0.000 0.538 232 G N 0.939 109.793 108.800 0.091 0.000 2.801 232 G HA2 -0.246 3.714 3.960 0.000 0.000 0.244 232 G HA3 -0.246 3.714 3.960 0.000 0.000 0.244 232 G C -2.572 172.302 174.900 -0.043 0.000 1.385 232 G CA -0.482 44.643 45.100 0.042 0.000 0.894 232 G HN 0.254 nan 8.290 nan 0.000 0.562 233 P HA 0.502 nan 4.420 nan 0.000 0.282 233 P C 0.233 177.302 177.300 -0.384 0.000 1.274 233 P CA 0.989 63.975 63.100 -0.191 0.000 0.770 233 P CB 1.143 32.778 31.700 -0.109 0.000 0.867 234 G N 2.032 110.401 108.800 -0.719 0.000 2.732 234 G HA2 0.454 4.414 3.960 0.000 0.000 0.296 234 G HA3 0.454 4.414 3.960 0.000 0.000 0.296 234 G C -1.881 172.493 174.900 -0.876 0.000 1.448 234 G CA -0.478 43.816 45.100 -1.344 0.000 0.911 234 G HN 0.526 nan 8.290 nan 0.000 0.528 235 N N -0.268 118.157 118.700 -0.457 0.000 2.478 235 N HA 0.643 5.383 4.740 0.000 0.000 0.291 235 N C -1.285 174.242 175.510 0.027 0.000 1.090 235 N CA -0.336 52.613 53.050 -0.167 0.000 0.911 235 N CB 2.234 40.648 38.487 -0.120 0.000 1.546 235 N HN 0.392 nan 8.380 nan 0.000 0.500 236 T N 1.900 116.522 114.554 0.113 0.000 2.928 236 T HA 0.443 4.793 4.350 0.000 0.000 0.296 236 T C -1.118 173.661 174.700 0.132 0.000 1.000 236 T CA -0.526 61.682 62.100 0.180 0.000 0.989 236 T CB 1.339 70.376 68.868 0.281 0.000 1.005 236 T HN 0.320 nan 8.240 nan 0.000 0.442 237 V N 3.329 123.316 119.914 0.121 0.000 2.581 237 V HA 0.966 5.086 4.120 0.000 0.000 0.303 237 V C -0.681 175.470 176.094 0.095 0.000 1.041 237 V CA -0.305 62.043 62.300 0.081 0.000 0.907 237 V CB 1.746 33.603 31.823 0.056 0.000 0.994 237 V HN 1.079 nan 8.190 nan 0.000 0.442 238 S N 5.979 121.687 115.700 0.014 0.000 2.556 238 S HA 0.776 5.246 4.470 0.000 0.000 0.271 238 S C -1.356 173.165 174.600 -0.130 0.000 1.135 238 S CA -0.761 57.364 58.200 -0.125 0.000 0.858 238 S CB 1.654 64.655 63.200 -0.333 0.000 1.114 238 S HN 1.273 nan 8.310 nan 0.000 0.468 239 L N 1.504 122.634 121.223 -0.156 0.000 2.385 239 L HA 0.691 5.031 4.340 0.000 0.000 0.273 239 L C -0.730 176.047 176.870 -0.155 0.000 0.990 239 L CA -0.287 54.490 54.840 -0.104 0.000 0.821 239 L CB 1.792 43.821 42.059 -0.050 0.000 1.279 239 L HN 1.002 nan 8.230 nan 0.000 0.412 240 E N 4.080 124.184 120.200 -0.160 0.000 2.166 240 E HA 0.549 4.899 4.350 0.000 0.000 0.275 240 E C -1.788 174.746 176.600 -0.110 0.000 0.941 240 E CA -0.766 55.525 56.400 -0.182 0.000 0.784 240 E CB 1.825 31.424 29.700 -0.167 0.000 1.115 240 E HN 0.430 nan 8.360 nan 0.000 0.399 241 V N 4.836 124.704 119.914 -0.076 0.000 2.304 241 V HA 0.186 4.306 4.120 0.000 0.000 0.278 241 V C -0.232 175.863 176.094 0.001 0.000 1.018 241 V CA -0.693 61.609 62.300 0.003 0.000 0.814 241 V CB 0.949 32.864 31.823 0.154 0.000 1.021 241 V HN 0.797 nan 8.190 nan 0.000 0.440 242 E N 4.028 124.212 120.200 -0.027 0.000 1.936 242 E HA 0.343 4.693 4.350 0.000 0.000 0.267 242 E C 0.173 176.771 176.600 -0.004 0.000 1.076 242 E CA -0.265 56.116 56.400 -0.031 0.000 0.870 242 E CB 0.465 30.127 29.700 -0.064 0.000 1.093 242 E HN 0.755 nan 8.360 nan 0.000 0.411 243 S N 2.893 118.613 115.700 0.034 0.000 2.686 243 S HA 0.117 4.587 4.470 0.000 0.000 0.270 243 S C 1.017 175.628 174.600 0.020 0.000 1.194 243 S CA -0.851 57.373 58.200 0.040 0.000 0.990 243 S CB 1.314 64.562 63.200 0.080 0.000 1.029 243 S HN 0.631 nan 8.310 nan 0.000 0.560 244 E N 0.828 121.039 120.200 0.017 0.000 2.017 244 E HA -0.163 4.187 4.350 0.000 0.000 0.193 244 E C 1.208 177.817 176.600 0.015 0.000 0.997 244 E CA 1.373 57.779 56.400 0.010 0.000 0.804 244 E CB -0.106 29.601 29.700 0.011 0.000 0.757 244 E HN 0.542 nan 8.360 nan 0.000 0.448 245 N N -0.314 118.401 118.700 0.026 0.000 2.463 245 N HA 0.125 4.865 4.740 0.000 0.000 0.181 245 N C 0.117 175.648 175.510 0.035 0.000 1.078 245 N CA 0.505 53.573 53.050 0.031 0.000 0.902 245 N CB 0.844 39.355 38.487 0.040 0.000 0.970 245 N HN 0.198 nan 8.380 nan 0.000 0.451 246 I N -1.456 119.138 120.570 0.039 0.000 3.021 246 I HA 0.171 4.341 4.170 0.000 0.000 0.305 246 I C -1.539 174.593 176.117 0.026 0.000 1.434 246 I CA -0.422 60.900 61.300 0.037 0.000 0.969 246 I CB 2.198 40.242 38.000 0.073 0.000 1.328 246 I HN -0.277 nan 8.210 nan 0.000 0.486 247 T N 4.193 118.738 114.554 -0.016 0.000 2.906 247 T HA 0.406 4.756 4.350 0.000 0.000 0.302 247 T C -0.904 173.719 174.700 -0.127 0.000 1.002 247 T CA -0.441 61.624 62.100 -0.057 0.000 0.988 247 T CB 1.314 70.138 68.868 -0.073 0.000 0.972 247 T HN 0.404 nan 8.240 nan 0.000 0.447 248 E N 2.092 122.171 120.200 -0.202 0.000 2.235 248 E HA 0.586 4.936 4.350 0.000 0.000 0.265 248 E C -0.532 175.703 176.600 -0.608 0.000 0.940 248 E CA -0.874 55.259 56.400 -0.445 0.000 0.819 248 E CB 2.425 31.723 29.700 -0.670 0.000 1.206 248 E HN 0.509 nan 8.360 nan 0.000 0.409 249 R N 2.192 122.180 120.500 -0.853 0.000 2.533 249 R HA 0.367 4.707 4.340 0.000 0.000 0.288 249 R C -1.516 174.016 176.300 -1.281 0.000 1.039 249 R CA -0.403 55.165 56.100 -0.887 0.000 0.909 249 R CB 0.550 30.481 30.300 -0.616 0.000 1.195 249 R HN 0.216 nan 8.270 nan 0.000 0.438 250 F N 4.096 123.717 119.950 -0.548 0.000 2.425 250 F HA 0.604 5.131 4.527 0.000 0.000 0.331 250 F C -0.448 175.023 175.800 -0.549 0.000 1.085 250 F CA -0.546 57.212 58.000 -0.403 0.000 1.028 250 F CB 1.219 40.082 39.000 -0.230 0.000 1.177 250 F HN 0.300 nan 8.300 nan 0.000 0.487 251 F N 0.409 120.404 119.950 0.075 0.000 2.599 251 F HA 0.747 5.274 4.527 0.000 0.000 0.311 251 F C -0.893 174.920 175.800 0.020 0.000 1.076 251 F CA -1.230 56.788 58.000 0.029 0.000 0.937 251 F CB 2.015 41.005 39.000 -0.017 0.000 1.282 251 F HN 0.046 nan 8.300 nan 0.000 0.460 252 V N 2.705 122.756 119.914 0.228 0.000 2.612 252 V HA 0.383 4.503 4.120 0.000 0.000 0.301 252 V C -0.960 175.203 176.094 0.115 0.000 1.059 252 V CA -0.798 61.575 62.300 0.122 0.000 0.886 252 V CB 2.051 33.924 31.823 0.082 0.000 1.007 252 V HN 0.557 nan 8.190 nan 0.000 0.426 253 V N 3.933 123.896 119.914 0.081 0.000 2.432 253 V HA 0.511 4.631 4.120 0.000 0.000 0.275 253 V C 1.119 177.250 176.094 0.063 0.000 1.043 253 V CA -0.089 62.267 62.300 0.093 0.000 0.925 253 V CB 1.558 33.435 31.823 0.091 0.000 0.985 253 V HN 0.984 nan 8.190 nan 0.000 0.466 254 G N 4.277 113.113 108.800 0.059 0.000 2.340 254 G HA2 0.226 4.186 3.960 0.000 0.000 0.245 254 G HA3 0.226 4.186 3.960 0.000 0.000 0.245 254 G C -0.006 174.909 174.900 0.024 0.000 1.294 254 G CA -0.241 44.873 45.100 0.024 0.000 0.896 254 G HN 0.663 nan 8.290 nan 0.000 0.522 255 E N 1.418 121.626 120.200 0.014 0.000 2.359 255 E HA 0.150 4.500 4.350 0.000 0.000 0.255 255 E C 1.141 177.750 176.600 0.016 0.000 1.191 255 E CA -0.569 55.842 56.400 0.018 0.000 0.952 255 E CB 1.242 30.945 29.700 0.005 0.000 1.152 255 E HN 0.507 nan 8.360 nan 0.000 0.496 256 K N 0.773 121.190 120.400 0.029 0.000 1.965 256 K HA -0.081 4.239 4.320 0.000 0.000 0.214 256 K C 1.276 177.881 176.600 0.009 0.000 1.046 256 K CA 1.220 57.521 56.287 0.023 0.000 0.944 256 K CB -0.058 32.465 32.500 0.039 0.000 0.726 256 K HN 0.140 nan 8.250 nan 0.000 0.441 257 R N 1.238 121.744 120.500 0.010 0.000 3.782 257 R HA 0.213 4.553 4.340 0.000 0.000 0.291 257 R C -1.040 175.262 176.300 0.002 0.000 1.539 257 R CA -0.157 55.947 56.100 0.006 0.000 1.345 257 R CB 0.468 30.772 30.300 0.007 0.000 1.408 257 R HN -0.039 nan 8.270 nan 0.000 0.654 258 V N 0.361 120.275 119.914 -0.000 0.000 2.531 258 V HA 0.184 4.304 4.120 0.000 0.000 0.301 258 V C -0.063 176.028 176.094 -0.005 0.000 1.034 258 V CA -0.619 61.680 62.300 -0.002 0.000 0.865 258 V CB 2.092 33.914 31.823 -0.001 0.000 0.995 258 V HN 0.271 nan 8.190 nan 0.000 0.424 259 S N 3.622 119.320 115.700 -0.002 0.000 2.632 259 S HA 0.547 5.017 4.470 0.000 0.000 0.271 259 S C 1.542 176.140 174.600 -0.004 0.000 1.260 259 S CA 0.208 58.407 58.200 -0.002 0.000 1.010 259 S CB 1.663 64.866 63.200 0.006 0.000 0.965 259 S HN 1.078 nan 8.310 nan 0.000 0.534 260 A N 3.190 126.006 122.820 -0.007 0.000 1.971 260 A HA -0.187 4.133 4.320 0.000 0.000 0.222 260 A C 1.753 179.340 177.584 0.004 0.000 1.182 260 A CA 2.469 54.502 52.037 -0.006 0.000 0.649 260 A CB -1.011 17.985 19.000 -0.006 0.000 0.818 260 A HN 0.917 nan 8.150 nan 0.000 0.458 261 E N -0.639 119.565 120.200 0.007 0.000 2.158 261 E HA 0.003 4.353 4.350 0.000 0.000 0.191 261 E C 1.889 178.489 176.600 0.001 0.000 0.982 261 E CA 0.923 57.325 56.400 0.004 0.000 0.823 261 E CB -0.268 29.433 29.700 0.002 0.000 0.766 261 E HN 0.427 nan 8.360 nan 0.000 0.468 262 V N 0.375 120.289 119.914 0.001 0.000 2.323 262 V HA -0.213 3.907 4.120 0.000 0.000 0.244 262 V C 2.206 178.303 176.094 0.004 0.000 1.041 262 V CA 1.197 63.497 62.300 0.000 0.000 1.025 262 V CB -0.640 31.183 31.823 -0.001 0.000 0.656 262 V HN 0.116 nan 8.190 nan 0.000 0.451 263 V N 0.809 120.728 119.914 0.007 0.000 2.233 263 V HA -0.298 3.822 4.120 0.000 0.000 0.247 263 V C 2.851 178.960 176.094 0.024 0.000 1.050 263 V CA 2.360 64.670 62.300 0.015 0.000 1.010 263 V CB -1.395 30.436 31.823 0.014 0.000 0.637 263 V HN 0.544 nan 8.190 nan 0.000 0.444 264 A N 0.035 122.868 122.820 0.022 0.000 1.917 264 A HA -0.199 4.121 4.320 0.000 0.000 0.219 264 A C 2.372 179.973 177.584 0.028 0.000 1.182 264 A CA 2.421 54.477 52.037 0.031 0.000 0.633 264 A CB -0.906 18.108 19.000 0.025 0.000 0.819 264 A HN 0.665 nan 8.150 nan 0.000 0.448 265 A N -1.137 121.689 122.820 0.010 0.000 2.070 265 A HA -0.160 4.160 4.320 0.000 0.000 0.220 265 A C 2.065 179.654 177.584 0.007 0.000 1.159 265 A CA 1.591 53.628 52.037 -0.001 0.000 0.656 265 A CB -0.429 18.564 19.000 -0.012 0.000 0.800 265 A HN 0.691 nan 8.150 nan 0.000 0.453 266 Q N -0.660 119.149 119.800 0.015 0.000 2.046 266 Q HA -0.030 4.310 4.340 0.000 0.000 0.200 266 Q C 2.105 178.121 176.000 0.027 0.000 0.975 266 Q CA 1.198 57.009 55.803 0.014 0.000 0.836 266 Q CB -0.260 28.487 28.738 0.015 0.000 0.896 266 Q HN 0.673 nan 8.270 nan 0.000 0.428 267 L N 0.335 121.588 121.223 0.050 0.000 1.971 267 L HA -0.239 4.101 4.340 0.000 0.000 0.215 267 L C 2.235 179.158 176.870 0.087 0.000 1.072 267 L CA 1.307 56.191 54.840 0.073 0.000 0.758 267 L CB -0.349 41.767 42.059 0.095 0.000 0.889 267 L HN 0.162 nan 8.230 nan 0.000 0.433 268 V N -0.394 119.594 119.914 0.124 0.000 2.469 268 V HA -0.327 3.793 4.120 0.000 0.000 0.251 268 V C 2.464 178.623 176.094 0.108 0.000 1.064 268 V CA 1.693 64.106 62.300 0.189 0.000 1.066 268 V CB -0.723 31.111 31.823 0.019 0.000 0.667 268 V HN 0.434 nan 8.190 nan 0.000 0.461 269 K N 0.110 120.528 120.400 0.030 0.000 1.984 269 K HA -0.184 4.136 4.320 0.000 0.000 0.209 269 K C 2.248 178.827 176.600 -0.034 0.000 1.046 269 K CA 1.846 58.131 56.287 -0.003 0.000 0.934 269 K CB -0.215 32.277 32.500 -0.014 0.000 0.717 269 K HN 0.617 nan 8.250 nan 0.000 0.438 270 E N 0.489 120.646 120.200 -0.073 0.000 2.070 270 E HA -0.199 4.151 4.350 0.000 0.000 0.197 270 E C 2.077 178.441 176.600 -0.394 0.000 1.004 270 E CA 1.509 57.792 56.400 -0.194 0.000 0.805 270 E CB -0.264 29.332 29.700 -0.174 0.000 0.744 270 E HN 0.034 nan 8.360 nan 0.000 0.451 271 V N 1.740 121.438 119.914 -0.361 0.000 2.287 271 V HA -0.292 3.828 4.120 0.000 0.000 0.248 271 V C 2.210 178.208 176.094 -0.159 0.000 1.053 271 V CA 2.011 64.040 62.300 -0.451 0.000 1.027 271 V CB -0.481 31.164 31.823 -0.296 0.000 0.646 271 V HN 0.210 nan 8.190 nan 0.000 0.447 272 K N -0.322 120.116 120.400 0.064 0.000 2.057 272 K HA -0.199 4.121 4.320 0.000 0.000 0.207 272 K C 2.389 178.983 176.600 -0.010 0.000 1.049 272 K CA 1.553 57.896 56.287 0.092 0.000 0.931 272 K CB -0.268 32.294 32.500 0.103 0.000 0.714 272 K HN 0.259 nan 8.250 nan 0.000 0.440 273 R N 0.161 120.631 120.500 -0.050 0.000 2.096 273 R HA -0.245 4.095 4.340 0.000 0.000 0.240 273 R C 2.314 178.582 176.300 -0.055 0.000 1.139 273 R CA 1.856 57.918 56.100 -0.064 0.000 0.952 273 R CB -0.469 29.786 30.300 -0.076 0.000 0.854 273 R HN 0.251 nan 8.270 nan 0.000 0.436 274 Y N 0.656 120.815 120.300 -0.235 0.000 2.049 274 Y HA -0.244 4.306 4.550 0.000 0.000 0.277 274 Y C 1.827 177.667 175.900 -0.099 0.000 1.143 274 Y CA 1.588 59.577 58.100 -0.185 0.000 1.115 274 Y CB -0.564 37.678 38.460 -0.362 0.000 0.975 274 Y HN 0.024 nan 8.280 nan 0.000 0.487 275 L N 0.591 121.727 121.223 -0.144 0.000 2.197 275 L HA -0.244 4.096 4.340 0.000 0.000 0.215 275 L C 2.437 179.216 176.870 -0.151 0.000 1.095 275 L CA 1.941 56.677 54.840 -0.174 0.000 0.764 275 L CB -2.298 39.748 42.059 -0.023 0.000 0.897 275 L HN 0.502 nan 8.230 nan 0.000 0.436 276 A N -0.953 121.798 122.820 -0.114 0.000 2.248 276 A HA 0.090 4.410 4.320 0.000 0.000 0.210 276 A C 1.014 178.537 177.584 -0.102 0.000 1.174 276 A CA 0.773 52.757 52.037 -0.087 0.000 0.750 276 A CB -0.354 18.606 19.000 -0.067 0.000 0.780 276 A HN 0.515 nan 8.150 nan 0.000 0.478 277 S N -3.083 112.525 115.700 -0.153 0.000 2.638 277 S HA 0.436 4.906 4.470 0.000 0.000 0.274 277 S C 0.580 175.086 174.600 -0.157 0.000 1.157 277 S CA 0.135 58.265 58.200 -0.117 0.000 0.826 277 S CB 1.121 64.267 63.200 -0.089 0.000 1.139 277 S HN 0.521 nan 8.310 nan 0.000 0.474 278 T N -1.440 113.060 114.554 -0.091 0.000 3.088 278 T HA 0.300 4.650 4.350 0.000 0.000 0.259 278 T C 0.843 175.496 174.700 -0.077 0.000 1.122 278 T CA 0.420 62.471 62.100 -0.081 0.000 1.095 278 T CB -0.753 68.099 68.868 -0.028 0.000 0.930 278 T HN 1.162 nan 8.240 nan 0.000 0.508 279 A N 0.898 123.679 122.820 -0.064 0.000 2.591 279 A HA 0.537 4.857 4.320 0.000 0.000 0.244 279 A C 1.852 179.439 177.584 0.004 0.000 1.031 279 A CA 0.452 52.491 52.037 0.003 0.000 0.767 279 A CB -0.463 18.560 19.000 0.040 0.000 0.942 279 A HN 0.753 nan 8.150 nan 0.000 0.514 280 A N 2.988 125.863 122.820 0.093 0.000 1.873 280 A HA 0.253 4.573 4.320 0.000 0.000 0.215 280 A C 1.270 179.008 177.584 0.256 0.000 1.186 280 A CA 1.836 53.959 52.037 0.144 0.000 0.616 280 A CB -0.982 18.096 19.000 0.131 0.000 0.823 280 A HN 2.046 nan 8.150 nan 0.000 0.442 281 V N -3.696 116.325 119.914 0.178 0.000 2.975 281 V HA 0.818 4.938 4.120 0.000 0.000 0.318 281 V C 0.310 176.538 176.094 0.225 0.000 1.077 281 V CA -0.429 61.956 62.300 0.141 0.000 1.000 281 V CB 1.101 32.831 31.823 -0.155 0.000 1.066 281 V HN 0.527 nan 8.190 nan 0.000 0.452 282 G N 0.924 109.838 108.800 0.189 0.000 2.437 282 G HA2 0.441 4.401 3.960 0.000 0.000 0.319 282 G HA3 0.441 4.401 3.960 0.000 0.000 0.319 282 G C 0.402 175.367 174.900 0.109 0.000 1.158 282 G CA -0.268 44.973 45.100 0.235 0.000 0.899 282 G HN 0.866 nan 8.290 nan 0.000 0.502 283 E N 0.209 120.482 120.200 0.121 0.000 2.236 283 E HA -0.306 4.044 4.350 0.000 0.000 0.205 283 E C 1.525 178.141 176.600 0.027 0.000 1.028 283 E CA 1.677 58.121 56.400 0.073 0.000 0.827 283 E CB -0.167 29.585 29.700 0.086 0.000 0.735 283 E HN 0.678 nan 8.360 nan 0.000 0.470 284 Y N 0.540 120.801 120.300 -0.066 0.000 2.269 284 Y HA -0.052 4.498 4.550 0.000 0.000 0.294 284 Y C 2.255 178.101 175.900 -0.090 0.000 1.120 284 Y CA 0.587 58.597 58.100 -0.149 0.000 1.159 284 Y CB -0.155 38.142 38.460 -0.271 0.000 1.024 284 Y HN -0.011 nan 8.280 nan 0.000 0.532 285 L N 0.661 121.885 121.223 0.001 0.000 2.046 285 L HA -0.068 4.272 4.340 0.000 0.000 0.208 285 L C 2.444 179.232 176.870 -0.137 0.000 1.077 285 L CA 2.047 56.937 54.840 0.083 0.000 0.747 285 L CB -1.529 40.585 42.059 0.091 0.000 0.896 285 L HN 0.270 nan 8.230 nan 0.000 0.432 286 A N -0.391 122.272 122.820 -0.262 0.000 1.881 286 A HA -0.316 4.004 4.320 0.000 0.000 0.219 286 A C 2.008 179.513 177.584 -0.131 0.000 1.215 286 A CA 2.291 54.063 52.037 -0.442 0.000 0.648 286 A CB -1.162 17.687 19.000 -0.253 0.000 0.832 286 A HN 0.559 nan 8.150 nan 0.000 0.455 287 D N -0.510 119.807 120.400 -0.138 0.000 2.228 287 D HA -0.140 4.500 4.640 0.000 0.000 0.203 287 D C 2.016 178.249 176.300 -0.111 0.000 0.988 287 D CA 1.332 55.257 54.000 -0.126 0.000 0.864 287 D CB -0.242 40.420 40.800 -0.230 0.000 0.928 287 D HN 0.563 nan 8.370 nan 0.000 0.469 288 Q N -0.379 119.347 119.800 -0.124 0.000 2.354 288 Q HA 0.108 4.448 4.340 0.000 0.000 0.203 288 Q C 2.408 178.468 176.000 0.100 0.000 0.933 288 Q CA 0.168 55.961 55.803 -0.017 0.000 0.901 288 Q CB 0.310 29.075 28.738 0.046 0.000 1.007 288 Q HN 0.382 nan 8.270 nan 0.000 0.495 289 L N -0.284 121.021 121.223 0.138 0.000 2.341 289 L HA -0.025 4.315 4.340 0.000 0.000 0.214 289 L C 2.267 179.334 176.870 0.327 0.000 1.115 289 L CA 0.046 55.040 54.840 0.257 0.000 0.820 289 L CB -0.319 41.945 42.059 0.341 0.000 0.944 289 L HN -0.056 nan 8.230 nan 0.000 0.452 290 V N 0.542 120.628 119.914 0.287 0.000 2.220 290 V HA -0.357 3.763 4.120 0.000 0.000 0.250 290 V C 2.476 178.736 176.094 0.277 0.000 1.056 290 V CA 2.257 64.699 62.300 0.237 0.000 1.016 290 V CB -0.396 31.413 31.823 -0.024 0.000 0.639 290 V HN 0.345 nan 8.190 nan 0.000 0.446 291 L N 1.690 123.015 121.223 0.170 0.000 1.989 291 L HA 0.038 4.378 4.340 0.000 0.000 0.211 291 L C -0.813 176.176 176.870 0.198 0.000 1.071 291 L CA 1.869 56.805 54.840 0.159 0.000 0.749 291 L CB -2.010 40.102 42.059 0.089 0.000 0.890 291 L HN 0.267 nan 8.230 nan 0.000 0.431 295 L N 0.629 121.769 121.223 -0.138 0.000 2.141 295 L HA -0.057 4.283 4.340 0.000 0.000 0.209 295 L C 2.776 179.266 176.870 -0.633 0.000 1.094 295 L CA 1.409 56.089 54.840 -0.267 0.000 0.763 295 L CB -0.340 41.637 42.059 -0.136 0.000 0.908 295 L HN 0.527 nan 8.230 nan 0.000 0.437 296 A N -0.350 122.075 122.820 -0.659 0.000 2.168 296 A HA 0.141 4.461 4.320 0.000 0.000 0.215 296 A C 1.875 179.301 177.584 -0.263 0.000 1.152 296 A CA 0.903 52.577 52.037 -0.605 0.000 0.716 296 A CB -0.606 18.246 19.000 -0.246 0.000 0.794 296 A HN 0.541 nan 8.150 nan 0.000 0.465 297 G N -2.672 105.994 108.800 -0.224 0.000 2.155 297 G HA2 0.196 4.156 3.960 0.000 0.000 0.257 297 G HA3 0.196 4.156 3.960 0.000 0.000 0.257 297 G C 0.354 175.165 174.900 -0.147 0.000 0.983 297 G CA 0.903 45.908 45.100 -0.158 0.000 0.676 297 G HN 2.150 nan 8.290 nan 0.000 0.528 298 A N -2.488 120.239 122.820 -0.155 0.000 2.481 298 A HA 1.021 5.341 4.320 0.000 0.000 0.295 298 A C 0.596 178.113 177.584 -0.111 0.000 0.986 298 A CA 1.181 53.135 52.037 -0.139 0.000 0.617 298 A CB 0.373 19.319 19.000 -0.090 0.000 1.364 298 A HN 2.652 nan 8.150 nan 0.000 0.452 299 G N -0.487 108.250 108.800 -0.105 0.000 2.357 299 G HA2 0.644 4.604 3.960 0.000 0.000 0.643 299 G HA3 0.644 4.604 3.960 0.000 0.000 0.643 299 G C -1.113 173.718 174.900 -0.114 0.000 1.358 299 G CA 0.584 45.642 45.100 -0.069 0.000 0.986 299 G HN 2.317 nan 8.290 nan 0.000 0.620 300 E N -1.496 118.653 120.200 -0.084 0.000 2.416 300 E HA 0.792 5.142 4.350 0.000 0.000 0.280 300 E C -1.137 175.443 176.600 -0.033 0.000 1.055 300 E CA -1.214 55.081 56.400 -0.176 0.000 0.825 300 E CB 2.100 31.733 29.700 -0.111 0.000 1.312 300 E HN 1.771 nan 8.360 nan 0.000 0.452 301 F N -1.543 118.451 119.950 0.073 0.000 2.711 301 F HA 0.753 5.280 4.527 0.000 0.000 0.313 301 F C -1.218 174.629 175.800 0.077 0.000 1.141 301 F CA -0.801 57.244 58.000 0.074 0.000 0.941 301 F CB 1.170 40.221 39.000 0.086 0.000 1.349 301 F HN 0.532 nan 8.300 nan 0.000 0.464 302 T N -0.077 114.761 114.554 0.473 0.000 2.829 302 T HA 0.762 5.112 4.350 0.000 0.000 0.280 302 T C -1.323 173.555 174.700 0.296 0.000 0.999 302 T CA -0.825 61.479 62.100 0.341 0.000 0.983 302 T CB 1.522 70.500 68.868 0.183 0.000 0.968 302 T HN 1.152 nan 8.240 nan 0.000 0.446 303 V N 1.931 122.008 119.914 0.272 0.000 2.962 303 V HA 0.720 4.840 4.120 0.000 0.000 0.313 303 V C 1.182 177.384 176.094 0.180 0.000 1.099 303 V CA -0.197 62.210 62.300 0.179 0.000 0.971 303 V CB 1.543 33.459 31.823 0.156 0.000 1.028 303 V HN 1.214 nan 8.190 nan 0.000 0.430 304 A N 4.074 126.986 122.820 0.153 0.000 1.859 304 A HA -0.060 4.260 4.320 0.000 0.000 0.217 304 A C 0.664 178.508 177.584 0.434 0.000 1.198 304 A CA 1.782 53.927 52.037 0.179 0.000 0.629 304 A CB -0.527 18.486 19.000 0.022 0.000 0.830 304 A HN 0.925 nan 8.150 nan 0.000 0.446 305 H N -1.956 117.155 119.070 0.068 0.000 2.806 305 H HA 0.462 5.018 4.556 0.000 0.000 0.367 305 H C -2.870 172.501 175.328 0.072 0.000 1.136 305 H CA -2.529 53.556 56.048 0.062 0.000 1.178 305 H CB 1.372 31.162 29.762 0.047 0.000 1.718 305 H HN 0.122 nan 8.280 nan 0.000 0.540 306 P HA 0.060 nan 4.420 nan 0.000 0.271 306 P C -0.284 177.077 177.300 0.102 0.000 1.226 306 P CA -0.231 62.930 63.100 0.102 0.000 0.765 306 P CB 0.832 32.563 31.700 0.051 0.000 0.835 307 S N 2.050 117.813 115.700 0.104 0.000 2.672 307 S HA 0.115 4.585 4.470 0.000 0.000 0.276 307 S C 1.372 176.027 174.600 0.091 0.000 1.207 307 S CA -0.673 57.592 58.200 0.108 0.000 1.002 307 S CB 0.745 64.015 63.200 0.118 0.000 0.998 307 S HN 0.640 nan 8.310 nan 0.000 0.542 308 C N 0.531 119.892 119.300 0.101 0.000 2.437 308 C HA 0.022 4.482 4.460 0.000 0.000 0.283 308 C C 2.205 177.197 174.990 0.004 0.000 1.424 308 C CA 0.933 59.979 59.018 0.046 0.000 1.782 308 C CB -2.053 25.709 27.740 0.036 0.000 1.833 308 C HN 1.011 nan 8.230 nan 0.000 0.532 309 H N -0.599 118.463 119.070 -0.014 0.000 2.384 309 H HA 0.051 4.607 4.556 0.000 0.000 0.300 309 H C 2.181 177.476 175.328 -0.056 0.000 1.057 309 H CA 1.474 57.502 56.048 -0.034 0.000 1.370 309 H CB -0.270 29.475 29.762 -0.028 0.000 1.417 309 H HN 0.295 nan 8.280 nan 0.000 0.527 310 L N 0.513 121.790 121.223 0.090 0.000 1.971 310 L HA -0.243 4.097 4.340 0.000 0.000 0.215 310 L C 1.915 178.749 176.870 -0.061 0.000 1.072 310 L CA 1.752 56.599 54.840 0.012 0.000 0.758 310 L CB -0.661 41.426 42.059 0.047 0.000 0.889 310 L HN 0.351 nan 8.230 nan 0.000 0.433 311 L N -0.306 120.893 121.223 -0.039 0.000 1.990 311 L HA -0.279 4.061 4.340 0.000 0.000 0.213 311 L C 2.668 179.483 176.870 -0.091 0.000 1.072 311 L CA 2.301 57.102 54.840 -0.065 0.000 0.755 311 L CB -1.272 40.765 42.059 -0.036 0.000 0.889 311 L HN 0.499 nan 8.230 nan 0.000 0.432 312 T N -3.788 110.708 114.554 -0.097 0.000 3.035 312 T HA -0.090 4.260 4.350 0.000 0.000 0.268 312 T C 1.649 176.279 174.700 -0.117 0.000 1.109 312 T CA 1.064 63.098 62.100 -0.110 0.000 1.119 312 T CB -0.219 68.564 68.868 -0.141 0.000 0.900 312 T HN 0.177 nan 8.240 nan 0.000 0.503 313 N N 1.089 119.712 118.700 -0.128 0.000 2.290 313 N HA 0.247 4.987 4.740 0.000 0.000 0.179 313 N C 1.710 177.101 175.510 -0.198 0.000 1.016 313 N CA 0.630 53.595 53.050 -0.142 0.000 0.871 313 N CB -0.280 38.136 38.487 -0.119 0.000 0.987 313 N HN 0.446 nan 8.380 nan 0.000 0.431 314 I N 0.547 120.941 120.570 -0.293 0.000 2.614 314 I HA -0.159 4.011 4.170 0.000 0.000 0.258 314 I C 2.040 178.050 176.117 -0.178 0.000 1.189 314 I CA 0.485 61.500 61.300 -0.475 0.000 1.462 314 I CB -0.065 37.557 38.000 -0.631 0.000 1.092 314 I HN 0.065 nan 8.210 nan 0.000 0.442 315 A N 0.304 123.060 122.820 -0.108 0.000 1.841 315 A HA -0.133 4.187 4.320 0.000 0.000 0.214 315 A C 2.422 180.011 177.584 0.009 0.000 1.195 315 A CA 1.438 53.455 52.037 -0.033 0.000 0.611 315 A CB -0.969 18.010 19.000 -0.036 0.000 0.835 315 A HN 0.174 nan 8.150 nan 0.000 0.443 316 V N -0.382 119.525 119.914 -0.011 0.000 2.343 316 V HA -0.220 3.900 4.120 0.000 0.000 0.247 316 V C 2.606 178.750 176.094 0.084 0.000 1.051 316 V CA 1.916 64.238 62.300 0.037 0.000 1.036 316 V CB -0.467 31.321 31.823 -0.058 0.000 0.654 316 V HN 0.360 nan 8.190 nan 0.000 0.451 317 V N -0.202 119.723 119.914 0.019 0.000 2.233 317 V HA -0.314 3.806 4.120 0.000 0.000 0.247 317 V C 2.345 178.537 176.094 0.163 0.000 1.050 317 V CA 2.392 64.737 62.300 0.075 0.000 1.010 317 V CB -0.604 31.286 31.823 0.112 0.000 0.637 317 V HN 0.629 nan 8.190 nan 0.000 0.444 318 E N -0.780 119.520 120.200 0.167 0.000 2.396 318 E HA -0.254 4.096 4.350 0.000 0.000 0.200 318 E C 2.253 178.924 176.600 0.119 0.000 1.023 318 E CA 0.657 57.151 56.400 0.157 0.000 0.857 318 E CB -0.071 29.719 29.700 0.151 0.000 0.775 318 E HN 0.293 nan 8.360 nan 0.000 0.525 319 R N -0.564 120.024 120.500 0.148 0.000 2.161 319 R HA -0.002 4.338 4.340 0.000 0.000 0.213 319 R C 1.059 177.389 176.300 0.049 0.000 1.055 319 R CA 0.946 57.106 56.100 0.100 0.000 0.996 319 R CB 0.103 30.494 30.300 0.150 0.000 0.901 319 R HN 0.079 nan 8.270 nan 0.000 0.456 320 F N -1.238 118.701 119.950 -0.019 0.000 2.717 320 F HA 0.376 4.903 4.527 0.000 0.000 0.297 320 F C 0.226 176.019 175.800 -0.012 0.000 1.113 320 F CA -0.062 57.925 58.000 -0.023 0.000 1.319 320 F CB 0.642 39.606 39.000 -0.059 0.000 1.097 320 F HN -0.176 nan 8.300 nan 0.000 0.595 321 L N 1.060 122.389 121.223 0.177 0.000 2.354 321 L HA 0.418 4.758 4.340 0.000 0.000 0.264 321 L C -2.216 174.689 176.870 0.060 0.000 1.008 321 L CA -1.898 53.001 54.840 0.099 0.000 0.819 321 L CB 2.213 44.320 42.059 0.080 0.000 1.339 321 L HN -0.317 nan 8.230 nan 0.000 0.420 322 P HA 0.172 nan 4.420 nan 0.000 0.225 322 P C -0.961 176.328 177.300 -0.019 0.000 1.813 322 P CA 0.010 63.114 63.100 0.007 0.000 1.013 322 P CB 0.268 31.970 31.700 0.002 0.000 1.961 323 V N 2.475 122.380 119.914 -0.014 0.000 2.876 323 V HA 0.481 4.601 4.120 0.000 0.000 0.312 323 V C 0.238 176.304 176.094 -0.047 0.000 1.085 323 V CA -0.863 61.387 62.300 -0.083 0.000 0.945 323 V CB 3.046 34.791 31.823 -0.129 0.000 1.017 323 V HN 0.211 nan 8.190 nan 0.000 0.428 324 R N 2.125 122.549 120.500 -0.126 0.000 2.480 324 R HA 0.633 4.973 4.340 0.000 0.000 0.306 324 R C -1.601 174.614 176.300 -0.141 0.000 0.958 324 R CA -0.310 55.762 56.100 -0.047 0.000 0.861 324 R CB 1.929 32.204 30.300 -0.042 0.000 1.171 324 R HN 0.548 nan 8.270 nan 0.000 0.445 325 F N 0.691 120.620 119.950 -0.036 0.000 2.440 325 F HA 0.462 4.989 4.527 0.000 0.000 0.328 325 F C 0.635 176.408 175.800 -0.045 0.000 1.070 325 F CA -0.199 57.770 58.000 -0.052 0.000 1.011 325 F CB 2.110 41.082 39.000 -0.047 0.000 1.226 325 F HN 0.396 nan 8.300 nan 0.000 0.491 326 S N 2.777 118.561 115.700 0.140 0.000 2.571 326 S HA 0.772 5.242 4.470 0.000 0.000 0.284 326 S C -1.491 173.145 174.600 0.059 0.000 1.128 326 S CA -0.855 57.387 58.200 0.069 0.000 0.970 326 S CB 0.950 64.160 63.200 0.017 0.000 1.039 326 S HN 0.560 nan 8.310 nan 0.000 0.485 327 L N 3.529 124.780 121.223 0.048 0.000 2.313 327 L HA 0.629 4.969 4.340 0.000 0.000 0.283 327 L C -0.690 176.195 176.870 0.024 0.000 1.013 327 L CA -0.725 54.139 54.840 0.039 0.000 0.816 327 L CB 1.503 43.585 42.059 0.037 0.000 1.236 327 L HN 0.685 nan 8.230 nan 0.000 0.419 328 I N 2.982 123.566 120.570 0.023 0.000 2.595 328 I HA 0.139 4.309 4.170 0.000 0.000 0.275 328 I C 0.075 176.201 176.117 0.015 0.000 1.092 328 I CA -0.302 61.007 61.300 0.015 0.000 1.145 328 I CB 1.339 39.347 38.000 0.013 0.000 1.276 328 I HN 0.624 nan 8.210 nan 0.000 0.497 329 E N 5.026 125.226 120.200 -0.001 0.000 1.800 329 E HA 0.036 4.386 4.350 0.000 0.000 0.262 329 E C -0.022 176.572 176.600 -0.010 0.000 1.219 329 E CA 0.095 56.484 56.400 -0.018 0.000 1.051 329 E CB 0.161 29.821 29.700 -0.066 0.000 1.074 329 E HN 0.474 nan 8.360 nan 0.000 0.433 330 T N -0.338 114.223 114.554 0.012 0.000 2.821 330 T HA 0.306 4.656 4.350 0.000 0.000 0.307 330 T C -0.130 174.586 174.700 0.027 0.000 1.034 330 T CA -0.952 61.158 62.100 0.016 0.000 0.953 330 T CB 0.650 69.528 68.868 0.017 0.000 0.968 330 T HN 0.236 nan 8.240 nan 0.000 0.462 331 D N 2.185 122.601 120.400 0.026 0.000 2.767 331 D HA -0.032 4.608 4.640 0.000 0.000 0.239 331 D C 1.310 177.644 176.300 0.058 0.000 1.103 331 D CA 1.756 55.776 54.000 0.035 0.000 0.710 331 D CB -1.384 39.432 40.800 0.027 0.000 1.084 331 D HN 1.367 nan 8.370 nan 0.000 0.435 332 G N -2.174 106.677 108.800 0.085 0.000 2.245 332 G HA2 -0.300 3.660 3.960 0.000 0.000 0.264 332 G HA3 -0.300 3.660 3.960 0.000 0.000 0.264 332 G C 0.438 175.459 174.900 0.203 0.000 0.985 332 G CA 0.386 45.593 45.100 0.178 0.000 0.625 332 G HN 0.834 nan 8.290 nan 0.000 0.536 333 V N 0.361 120.347 119.914 0.120 0.000 2.581 333 V HA 0.778 4.898 4.120 0.000 0.000 0.303 333 V C 0.291 176.444 176.094 0.099 0.000 1.041 333 V CA 0.006 62.379 62.300 0.120 0.000 0.907 333 V CB 1.916 33.789 31.823 0.084 0.000 0.994 333 V HN 0.302 nan 8.190 nan 0.000 0.442 334 T N 4.355 118.982 114.554 0.123 0.000 2.797 334 T HA 0.406 4.756 4.350 0.000 0.000 0.279 334 T C -0.407 174.371 174.700 0.129 0.000 0.991 334 T CA -0.596 61.563 62.100 0.098 0.000 0.979 334 T CB 0.658 69.583 68.868 0.095 0.000 0.943 334 T HN 0.588 nan 8.240 nan 0.000 0.444 335 R N 4.702 125.255 120.500 0.087 0.000 2.229 335 R HA 0.457 4.797 4.340 0.000 0.000 0.332 335 R C -1.367 174.949 176.300 0.028 0.000 0.989 335 R CA -0.410 55.736 56.100 0.077 0.000 0.842 335 R CB 0.692 31.019 30.300 0.046 0.000 1.119 335 R HN 0.480 nan 8.270 nan 0.000 0.456 336 V N 3.340 123.231 119.914 -0.039 0.000 2.350 336 V HA 0.360 4.480 4.120 0.000 0.000 0.276 336 V C 0.287 176.207 176.094 -0.290 0.000 1.028 336 V CA -0.324 61.878 62.300 -0.163 0.000 0.860 336 V CB 1.403 33.072 31.823 -0.256 0.000 0.990 336 V HN 0.721 nan 8.190 nan 0.000 0.453 337 S N 4.472 120.103 115.700 -0.116 0.000 2.667 337 S HA 0.758 5.228 4.470 0.000 0.000 0.292 337 S C -0.618 173.852 174.600 -0.217 0.000 1.126 337 S CA -0.582 57.524 58.200 -0.157 0.000 0.881 337 S CB 1.685 64.821 63.200 -0.107 0.000 1.132 337 S HN 0.518 nan 8.310 nan 0.000 0.492 338 I N 1.565 121.950 120.570 -0.309 0.000 2.863 338 I HA 0.760 4.931 4.170 0.000 0.000 0.311 338 I C 0.437 176.382 176.117 -0.288 0.000 1.026 338 I CA -0.510 60.503 61.300 -0.477 0.000 1.077 338 I CB 1.722 39.414 38.000 -0.514 0.000 1.262 338 I HN 0.799 nan 8.210 nan 0.000 0.461 339 E N 0.000 120.027 120.200 -0.288 0.000 2.725 339 E HA 0.000 4.350 4.350 0.000 0.000 0.291 339 E CA 0.000 56.299 56.400 -0.169 0.000 0.976 339 E CB 0.000 nan 29.700 nan 0.000 0.812 339 E HN 0.000 nan 8.360 nan 0.000 0.440