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 1nnw_1_A DATA FIRST_RESID 2 DATA SEQUENCE VYVAVLANIA GNLPALTAAL SRIEEMREEG YEIEKYYILG NIVGLFPYPK DATA SEQUENCE EVIEVIKDLT KKENVKIIRG KYDQIIAMSD PHATDPGYID KLELPGHVKK DATA SEQUENCE ALKFTWEKLG HEGREYLRDL PIYLVDKIGG NEVFGVYGSP INPFDGEVLA DATA SEQUENCE EQPTSYYEAI MRPVKDYEML IVASPMYPVD AMTRYGRVVC PGSVGFPPGK DATA SEQUENCE EHKATFALVD VDTLKPKFIE VEYDKKIIEE RIRAEGLPEE IIKILYHGGR DATA SEQUENCE P 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.773 176.094 -0.536 0.000 1.182 2 V CA 0.000 62.109 62.300 -0.318 0.000 1.235 2 V CB 0.000 31.738 31.823 -0.143 0.000 1.184 3 Y N 0.109 120.383 120.300 -0.043 0.000 2.581 3 Y HA 0.808 5.359 4.550 0.001 0.000 0.345 3 Y C -0.269 175.552 175.900 -0.132 0.000 1.036 3 Y CA -1.333 56.731 58.100 -0.061 0.000 1.042 3 Y CB 2.423 40.877 38.460 -0.009 0.000 1.289 3 Y HN 0.556 nan 8.280 nan 0.000 0.471 4 V N 1.893 121.808 119.914 0.002 0.000 2.417 4 V HA 0.710 4.830 4.120 0.001 0.000 0.291 4 V C -0.254 175.734 176.094 -0.176 0.000 1.024 4 V CA -1.072 61.103 62.300 -0.207 0.000 0.861 4 V CB 1.317 32.903 31.823 -0.396 0.000 0.985 4 V HN 0.868 nan 8.190 nan 0.000 0.436 5 A N 5.038 127.689 122.820 -0.281 0.000 2.354 5 A HA 0.660 4.981 4.320 0.001 0.000 0.281 5 A C -0.379 177.180 177.584 -0.042 0.000 1.174 5 A CA -0.228 51.714 52.037 -0.158 0.000 0.828 5 A CB 0.351 19.137 19.000 -0.357 0.000 1.099 5 A HN 0.715 nan 8.150 nan 0.000 0.516 6 V N 4.485 124.467 119.914 0.114 0.000 2.409 6 V HA 0.500 4.621 4.120 0.001 0.000 0.291 6 V C -0.528 175.721 176.094 0.259 0.000 1.020 6 V CA -0.288 62.131 62.300 0.199 0.000 0.848 6 V CB 0.924 32.877 31.823 0.217 0.000 0.990 6 V HN 0.758 nan 8.190 nan 0.000 0.430 7 L N 3.891 125.250 121.223 0.226 0.000 2.354 7 L HA 1.014 5.355 4.340 0.001 0.000 0.264 7 L C -0.025 176.957 176.870 0.188 0.000 1.008 7 L CA -0.335 54.627 54.840 0.204 0.000 0.819 7 L CB 2.178 44.303 42.059 0.111 0.000 1.339 7 L HN 0.804 nan 8.230 nan 0.000 0.420 8 A N 1.014 123.944 122.820 0.183 0.000 2.594 8 A HA 0.682 5.003 4.320 0.001 0.000 0.295 8 A C -0.552 177.139 177.584 0.177 0.000 1.071 8 A CA -0.532 51.608 52.037 0.173 0.000 0.685 8 A CB 1.218 20.312 19.000 0.157 0.000 1.285 8 A HN 0.666 nan 8.150 nan 0.000 0.405 9 N N 0.105 118.923 118.700 0.197 0.000 2.746 9 N HA -0.146 4.595 4.740 0.001 0.000 0.250 9 N C 0.720 176.371 175.510 0.234 0.000 1.055 9 N CA 1.021 54.209 53.050 0.231 0.000 0.699 9 N CB -0.940 37.670 38.487 0.205 0.000 0.919 9 N HN 0.669 nan 8.380 nan 0.000 0.548 10 I N 0.281 120.963 120.570 0.187 0.000 2.226 10 I HA -0.223 3.948 4.170 0.001 0.000 0.245 10 I C 1.668 177.914 176.117 0.215 0.000 1.100 10 I CA 1.377 62.765 61.300 0.146 0.000 1.374 10 I CB -0.223 37.834 38.000 0.096 0.000 1.057 10 I HN 0.460 nan 8.210 nan 0.000 0.413 11 A N 0.913 123.899 122.820 0.275 0.000 2.783 11 A HA -0.174 4.147 4.320 0.001 0.000 0.292 11 A C 1.468 179.250 177.584 0.331 0.000 1.495 11 A CA 0.818 53.070 52.037 0.359 0.000 0.787 11 A CB -2.080 17.227 19.000 0.512 0.000 1.017 11 A HN 1.279 nan 8.150 nan 0.000 0.516 12 G N -1.572 107.381 108.800 0.255 0.000 2.148 12 G HA2 -0.276 3.684 3.960 0.001 0.000 0.254 12 G HA3 -0.276 3.684 3.960 0.001 0.000 0.254 12 G C -0.016 175.081 174.900 0.327 0.000 0.981 12 G CA 0.723 45.983 45.100 0.267 0.000 0.670 12 G HN 1.715 nan 8.290 nan 0.000 0.528 13 N N 0.676 119.494 118.700 0.197 0.000 2.602 13 N HA 0.347 5.088 4.740 0.001 0.000 0.238 13 N C 1.477 176.867 175.510 -0.200 0.000 1.084 13 N CA -0.216 52.820 53.050 -0.024 0.000 0.952 13 N CB 0.711 39.055 38.487 -0.239 0.000 1.244 13 N HN 0.265 nan 8.380 nan 0.000 0.512 14 L N 6.495 127.517 121.223 -0.336 0.000 2.017 14 L HA 0.118 4.459 4.340 0.001 0.000 0.208 14 L C -0.998 175.623 176.870 -0.416 0.000 1.073 14 L CA 1.879 56.469 54.840 -0.417 0.000 0.745 14 L CB -1.007 40.704 42.059 -0.579 0.000 0.894 14 L HN 0.345 nan 8.230 nan 0.000 0.432 15 P HA -0.127 nan 4.420 nan 0.000 0.218 15 P C 1.442 178.542 177.300 -0.333 0.000 1.148 15 P CA 1.924 64.837 63.100 -0.311 0.000 0.822 15 P CB -0.207 31.373 31.700 -0.200 0.000 0.784 16 A N -0.697 121.759 122.820 -0.607 0.000 1.897 16 A HA -0.127 4.194 4.320 0.001 0.000 0.215 16 A C 2.102 179.487 177.584 -0.331 0.000 1.181 16 A CA 1.205 52.783 52.037 -0.765 0.000 0.620 16 A CB -1.583 16.761 19.000 -1.094 0.000 0.821 16 A HN 0.160 nan 8.150 nan 0.000 0.443 17 L N -0.134 120.934 121.223 -0.258 0.000 2.046 17 L HA -0.103 4.238 4.340 0.001 0.000 0.208 17 L C 2.402 179.180 176.870 -0.154 0.000 1.077 17 L CA 2.816 57.557 54.840 -0.165 0.000 0.747 17 L CB -1.070 40.911 42.059 -0.131 0.000 0.896 17 L HN 0.350 nan 8.230 nan 0.000 0.432 18 T N 0.007 114.465 114.554 -0.161 0.000 2.684 18 T HA -0.185 4.166 4.350 0.001 0.000 0.267 18 T C 1.884 176.529 174.700 -0.091 0.000 1.036 18 T CA 1.490 63.517 62.100 -0.123 0.000 1.148 18 T CB -0.578 68.216 68.868 -0.125 0.000 0.863 18 T HN 0.540 nan 8.240 nan 0.000 0.436 19 A N 1.133 123.905 122.820 -0.079 0.000 1.969 19 A HA 0.253 4.573 4.320 0.001 0.000 0.218 19 A C 2.589 180.168 177.584 -0.009 0.000 1.169 19 A CA 1.663 53.688 52.037 -0.019 0.000 0.635 19 A CB -0.906 18.118 19.000 0.040 0.000 0.810 19 A HN 0.505 nan 8.150 nan 0.000 0.445 20 A N -0.197 122.592 122.820 -0.052 0.000 1.897 20 A HA 0.049 4.369 4.320 0.001 0.000 0.215 20 A C 2.121 179.559 177.584 -0.243 0.000 1.181 20 A CA 1.321 53.291 52.037 -0.113 0.000 0.620 20 A CB -0.538 18.334 19.000 -0.215 0.000 0.821 20 A HN 0.446 nan 8.150 nan 0.000 0.443 21 L N -0.559 120.552 121.223 -0.187 0.000 2.093 21 L HA -0.120 4.221 4.340 0.001 0.000 0.208 21 L C 2.754 179.581 176.870 -0.071 0.000 1.085 21 L CA 1.274 56.032 54.840 -0.136 0.000 0.755 21 L CB -0.392 41.594 42.059 -0.123 0.000 0.904 21 L HN 0.301 nan 8.230 nan 0.000 0.435 22 S N -0.399 115.268 115.700 -0.054 0.000 2.402 22 S HA -0.177 4.293 4.470 0.001 0.000 0.229 22 S C 2.046 176.642 174.600 -0.006 0.000 1.021 22 S CA 1.118 59.304 58.200 -0.024 0.000 0.974 22 S CB -0.152 63.036 63.200 -0.020 0.000 0.800 22 S HN 0.277 nan 8.310 nan 0.000 0.484 23 R N 1.517 122.022 120.500 0.009 0.000 2.090 23 R HA 0.159 4.499 4.340 0.001 0.000 0.228 23 R C 1.833 178.151 176.300 0.029 0.000 1.110 23 R CA 1.170 57.296 56.100 0.043 0.000 0.973 23 R CB -0.708 29.673 30.300 0.135 0.000 0.869 23 R HN 0.411 nan 8.270 nan 0.000 0.440 24 I N 0.309 120.881 120.570 0.003 0.000 2.179 24 I HA -0.267 3.904 4.170 0.001 0.000 0.242 24 I C 2.200 178.319 176.117 0.003 0.000 1.088 24 I CA 1.705 62.998 61.300 -0.011 0.000 1.357 24 I CB -0.346 37.627 38.000 -0.045 0.000 1.051 24 I HN 0.165 nan 8.210 nan 0.000 0.409 25 E N 0.162 120.372 120.200 0.017 0.000 2.118 25 E HA -0.224 4.126 4.350 0.001 0.000 0.195 25 E C 2.219 178.831 176.600 0.018 0.000 0.992 25 E CA 1.438 57.853 56.400 0.026 0.000 0.804 25 E CB -0.376 29.335 29.700 0.018 0.000 0.741 25 E HN 0.588 nan 8.360 nan 0.000 0.458 26 E N -0.686 119.518 120.200 0.006 0.000 2.107 26 E HA -0.019 4.332 4.350 0.001 0.000 0.191 26 E C 2.089 178.687 176.600 -0.003 0.000 0.982 26 E CA 1.194 57.597 56.400 0.004 0.000 0.809 26 E CB -0.302 29.397 29.700 -0.002 0.000 0.756 26 E HN 0.555 nan 8.360 nan 0.000 0.459 27 M N -0.338 119.233 119.600 -0.048 0.000 2.319 27 M HA 0.001 4.481 4.480 0.001 0.000 0.265 27 M C 2.377 178.716 176.300 0.064 0.000 1.068 27 M CA 1.241 56.468 55.300 -0.122 0.000 1.118 27 M CB -0.181 32.165 32.600 -0.423 0.000 1.395 27 M HN 0.070 nan 8.290 nan 0.000 0.435 28 R N 0.276 120.815 120.500 0.066 0.000 2.115 28 R HA -0.095 4.246 4.340 0.001 0.000 0.226 28 R C 2.464 178.822 176.300 0.097 0.000 1.100 28 R CA 1.544 57.709 56.100 0.108 0.000 0.980 28 R CB -0.574 29.771 30.300 0.075 0.000 0.875 28 R HN 0.479 nan 8.270 nan 0.000 0.445 29 E N 1.551 121.794 120.200 0.071 0.000 2.204 29 E HA -0.175 4.175 4.350 0.001 0.000 0.194 29 E C 1.481 178.126 176.600 0.076 0.000 0.989 29 E CA 1.284 57.719 56.400 0.060 0.000 0.824 29 E CB -0.392 nan 29.700 nan 0.000 0.756 29 E HN 0.570 nan 8.360 nan 0.000 0.477 30 E N -1.439 118.828 120.200 0.112 0.000 2.489 30 E HA 0.317 4.667 4.350 0.001 0.000 0.193 30 E C 0.803 177.501 176.600 0.164 0.000 1.057 30 E CA 0.178 56.663 56.400 0.142 0.000 0.866 30 E CB 0.485 30.293 29.700 0.180 0.000 0.916 30 E HN 0.560 nan 8.360 nan 0.000 0.500 31 G N 1.091 109.987 108.800 0.160 0.000 2.288 31 G HA2 -0.244 3.717 3.960 0.001 0.000 0.205 31 G HA3 -0.244 3.717 3.960 0.001 0.000 0.205 31 G C -0.776 174.161 174.900 0.063 0.000 1.071 31 G CA -0.608 44.544 45.100 0.086 0.000 0.788 31 G HN 0.145 nan 8.290 nan 0.000 0.491 32 Y N -0.025 120.302 120.300 0.044 0.000 2.328 32 Y HA 0.551 5.102 4.550 0.001 0.000 0.337 32 Y C 0.552 176.505 175.900 0.089 0.000 1.008 32 Y CA -1.185 56.964 58.100 0.082 0.000 1.129 32 Y CB 1.733 40.201 38.460 0.014 0.000 1.185 32 Y HN 0.242 nan 8.280 nan 0.000 0.476 33 E N 4.201 124.536 120.200 0.224 0.000 1.996 33 E HA 0.251 4.602 4.350 0.001 0.000 0.280 33 E C -1.333 175.367 176.600 0.167 0.000 1.092 33 E CA -0.062 56.420 56.400 0.136 0.000 0.862 33 E CB -0.090 29.640 29.700 0.049 0.000 1.066 33 E HN 0.330 nan 8.360 nan 0.000 0.396 34 I N 5.744 126.371 120.570 0.095 0.000 2.330 34 I HA 0.115 4.286 4.170 0.001 0.000 0.286 34 I C 1.023 177.104 176.117 -0.060 0.000 1.025 34 I CA -0.242 61.054 61.300 -0.006 0.000 1.197 34 I CB 0.720 38.658 38.000 -0.103 0.000 1.358 34 I HN 0.724 nan 8.210 nan 0.000 0.467 35 E N 6.183 126.342 120.200 -0.068 0.000 2.276 35 E HA 0.054 4.404 4.350 0.001 0.000 0.193 35 E C 0.018 176.589 176.600 -0.048 0.000 0.983 35 E CA 0.279 56.654 56.400 -0.042 0.000 0.861 35 E CB 0.470 30.152 29.700 -0.030 0.000 0.817 35 E HN 0.681 nan 8.360 nan 0.000 0.485 36 K N -0.960 119.353 120.400 -0.145 0.000 2.571 36 K HA 0.442 4.763 4.320 0.001 0.000 0.289 36 K C -1.728 174.708 176.600 -0.274 0.000 1.028 36 K CA -0.990 55.247 56.287 -0.083 0.000 0.895 36 K CB 0.929 33.416 32.500 -0.022 0.000 1.534 36 K HN -0.095 nan 8.250 nan 0.000 0.421 37 Y N 0.074 120.331 120.300 -0.071 0.000 2.425 37 Y HA 0.434 4.985 4.550 0.001 0.000 0.344 37 Y C -1.196 174.758 175.900 0.091 0.000 0.969 37 Y CA -0.784 57.286 58.100 -0.049 0.000 1.052 37 Y CB 1.676 40.133 38.460 -0.004 0.000 1.215 37 Y HN 0.396 nan 8.280 nan 0.000 0.451 38 Y N 3.552 123.952 120.300 0.167 0.000 2.331 38 Y HA 0.588 5.139 4.550 0.001 0.000 0.338 38 Y C -0.267 175.707 175.900 0.123 0.000 0.992 38 Y CA -2.047 56.124 58.100 0.117 0.000 1.121 38 Y CB 1.169 39.678 38.460 0.082 0.000 1.184 38 Y HN 0.417 nan 8.280 nan 0.000 0.469 39 I N 5.443 126.163 120.570 0.249 0.000 2.410 39 I HA 0.290 4.460 4.170 0.001 0.000 0.286 39 I C -1.096 175.101 176.117 0.133 0.000 1.009 39 I CA -0.669 60.733 61.300 0.170 0.000 1.111 39 I CB 1.290 39.365 38.000 0.125 0.000 1.262 39 I HN 0.283 nan 8.210 nan 0.000 0.443 40 L N 5.089 126.397 121.223 0.141 0.000 2.334 40 L HA 0.637 4.978 4.340 0.001 0.000 0.275 40 L C 0.950 177.920 176.870 0.166 0.000 1.036 40 L CA -0.006 54.916 54.840 0.137 0.000 0.807 40 L CB 1.486 43.630 42.059 0.141 0.000 1.231 40 L HN 0.588 nan 8.230 nan 0.000 0.438 41 G N 0.969 109.874 108.800 0.175 0.000 2.716 41 G HA2 0.037 3.997 3.960 0.001 0.000 0.251 41 G HA3 0.037 3.997 3.960 0.001 0.000 0.251 41 G C -0.053 175.010 174.900 0.271 0.000 1.224 41 G CA -0.618 44.570 45.100 0.147 0.000 0.891 41 G HN 0.646 nan 8.290 nan 0.000 0.561 42 N N 0.061 118.873 118.700 0.186 0.000 2.497 42 N HA 0.021 4.762 4.740 0.001 0.000 0.268 42 N C 1.224 176.829 175.510 0.158 0.000 1.171 42 N CA -0.501 52.596 53.050 0.077 0.000 0.948 42 N CB 1.649 40.199 38.487 0.104 0.000 1.069 42 N HN 0.158 nan 8.380 nan 0.000 0.460 43 I N 1.114 121.762 120.570 0.130 0.000 2.296 43 I HA -0.076 4.094 4.170 0.001 0.000 0.242 43 I C 1.316 177.526 176.117 0.154 0.000 1.087 43 I CA 1.108 62.490 61.300 0.137 0.000 1.393 43 I CB -0.677 37.403 38.000 0.134 0.000 1.093 43 I HN 0.318 nan 8.210 nan 0.000 0.421 44 V N -1.703 118.307 119.914 0.160 0.000 3.177 44 V HA 0.992 5.112 4.120 0.001 0.000 0.319 44 V C 0.297 176.528 176.094 0.228 0.000 1.125 44 V CA 0.179 62.578 62.300 0.166 0.000 1.029 44 V CB 1.227 33.118 31.823 0.113 0.000 1.119 44 V HN 0.462 nan 8.190 nan 0.000 0.452 45 G N -0.712 108.176 108.800 0.145 0.000 2.033 45 G HA2 -0.007 3.954 3.960 0.001 0.000 0.088 45 G HA3 -0.007 3.954 3.960 0.001 0.000 0.088 45 G C 0.332 175.108 174.900 -0.208 0.000 0.790 45 G CA 0.065 45.163 45.100 -0.003 0.000 1.131 45 G HN 0.740 nan 8.290 nan 0.000 0.361 46 L N 0.395 121.455 121.223 -0.273 0.000 2.249 46 L HA 0.403 4.743 4.340 0.001 0.000 0.207 46 L C 0.599 177.091 176.870 -0.630 0.000 1.090 46 L CA 0.660 55.144 54.840 -0.593 0.000 0.802 46 L CB -0.149 41.316 42.059 -0.989 0.000 0.947 46 L HN 0.137 nan 8.230 nan 0.000 0.453 47 F N 0.372 120.286 119.950 -0.059 0.000 2.397 47 F HA 0.299 4.827 4.527 0.001 0.000 0.331 47 F C -1.531 174.273 175.800 0.006 0.000 1.090 47 F CA -2.573 55.407 58.000 -0.034 0.000 1.065 47 F CB 0.089 39.112 39.000 0.039 0.000 1.184 47 F HN -0.192 nan 8.300 nan 0.000 0.499 48 P HA 0.045 nan 4.420 nan 0.000 0.244 48 P C -0.817 176.391 177.300 -0.154 0.000 1.632 48 P CA 0.546 63.605 63.100 -0.068 0.000 0.944 48 P CB -0.536 30.939 31.700 -0.376 0.000 1.569 49 Y N 0.267 120.673 120.300 0.177 0.000 2.722 49 Y HA 0.269 4.819 4.550 0.001 0.000 0.314 49 Y C -1.078 174.863 175.900 0.068 0.000 1.008 49 Y CA -2.192 55.971 58.100 0.104 0.000 1.294 49 Y CB 0.226 38.719 38.460 0.055 0.000 1.231 49 Y HN 0.080 nan 8.280 nan 0.000 0.558 50 P HA -0.189 nan 4.420 nan 0.000 0.215 50 P C 1.615 178.924 177.300 0.016 0.000 1.157 50 P CA 1.389 64.543 63.100 0.088 0.000 0.863 50 P CB 0.419 32.148 31.700 0.048 0.000 0.787 51 K N -0.011 120.382 120.400 -0.012 0.000 2.057 51 K HA -0.130 4.191 4.320 0.001 0.000 0.207 51 K C 2.268 178.838 176.600 -0.050 0.000 1.049 51 K CA 1.669 57.920 56.287 -0.059 0.000 0.931 51 K CB -1.116 31.346 32.500 -0.063 0.000 0.714 51 K HN 0.364 nan 8.250 nan 0.000 0.440 52 E N 0.048 120.257 120.200 0.015 0.000 2.107 52 E HA -0.055 4.295 4.350 0.001 0.000 0.191 52 E C 2.042 178.626 176.600 -0.027 0.000 0.982 52 E CA 0.985 57.391 56.400 0.009 0.000 0.809 52 E CB -0.314 29.432 29.700 0.077 0.000 0.756 52 E HN 0.088 nan 8.360 nan 0.000 0.459 53 V N 1.001 120.913 119.914 -0.003 0.000 2.332 53 V HA -0.259 3.862 4.120 0.001 0.000 0.248 53 V C 2.105 178.151 176.094 -0.081 0.000 1.055 53 V CA 1.613 63.896 62.300 -0.029 0.000 1.038 53 V CB -0.352 31.484 31.823 0.022 0.000 0.651 53 V HN 0.286 nan 8.190 nan 0.000 0.450 54 I N -0.543 119.945 120.570 -0.136 0.000 2.394 54 I HA -0.161 4.009 4.170 0.001 0.000 0.251 54 I C 2.555 178.506 176.117 -0.277 0.000 1.136 54 I CA 1.107 62.226 61.300 -0.302 0.000 1.425 54 I CB -0.320 37.381 38.000 -0.498 0.000 1.079 54 I HN 0.310 nan 8.210 nan 0.000 0.425 55 E N 0.344 120.436 120.200 -0.181 0.000 2.150 55 E HA -0.124 4.226 4.350 0.001 0.000 0.193 55 E C 2.420 178.955 176.600 -0.108 0.000 0.985 55 E CA 1.014 57.333 56.400 -0.136 0.000 0.814 55 E CB -0.132 29.511 29.700 -0.095 0.000 0.752 55 E HN 0.323 nan 8.360 nan 0.000 0.466 56 V N 1.304 121.158 119.914 -0.101 0.000 2.453 56 V HA -0.186 3.935 4.120 0.001 0.000 0.247 56 V C 2.334 178.366 176.094 -0.103 0.000 1.048 56 V CA 1.111 63.353 62.300 -0.096 0.000 1.049 56 V CB -0.327 31.438 31.823 -0.095 0.000 0.672 56 V HN 0.179 nan 8.190 nan 0.000 0.457 57 I N -0.440 120.073 120.570 -0.095 0.000 2.252 57 I HA -0.215 3.956 4.170 0.001 0.000 0.245 57 I C 2.514 178.603 176.117 -0.046 0.000 1.102 57 I CA 1.478 62.737 61.300 -0.067 0.000 1.385 57 I CB -0.345 37.650 38.000 -0.007 0.000 1.064 57 I HN 0.220 nan 8.210 nan 0.000 0.414 58 K N 0.890 121.254 120.400 -0.060 0.000 2.063 58 K HA -0.215 4.105 4.320 0.001 0.000 0.208 58 K C 2.075 178.656 176.600 -0.032 0.000 1.048 58 K CA 2.022 58.295 56.287 -0.024 0.000 0.928 58 K CB -0.634 31.826 32.500 -0.067 0.000 0.713 58 K HN 0.518 nan 8.250 nan 0.000 0.442 59 D N 0.963 121.329 120.400 -0.057 0.000 2.144 59 D HA -0.104 4.537 4.640 0.001 0.000 0.200 59 D C 1.828 178.086 176.300 -0.069 0.000 0.978 59 D CA 1.009 54.975 54.000 -0.055 0.000 0.833 59 D CB -0.434 40.330 40.800 -0.061 0.000 0.961 59 D HN 0.061 nan 8.370 nan 0.000 0.470 60 L N 0.264 121.425 121.223 -0.104 0.000 2.201 60 L HA 0.009 4.349 4.340 0.001 0.000 0.212 60 L C 2.601 179.395 176.870 -0.128 0.000 1.105 60 L CA 2.047 56.788 54.840 -0.165 0.000 0.775 60 L CB -0.288 41.607 42.059 -0.273 0.000 0.913 60 L HN 0.249 nan 8.230 nan 0.000 0.440 61 T N -1.060 113.454 114.554 -0.067 0.000 2.951 61 T HA -0.110 4.240 4.350 0.001 0.000 0.268 61 T C 1.876 176.574 174.700 -0.004 0.000 1.073 61 T CA 0.910 62.998 62.100 -0.019 0.000 1.134 61 T CB -0.035 68.847 68.868 0.022 0.000 0.884 61 T HN 0.291 nan 8.240 nan 0.000 0.479 62 K N 0.984 121.378 120.400 -0.011 0.000 2.103 62 K HA -0.023 4.298 4.320 0.001 0.000 0.204 62 K C 2.742 179.342 176.600 -0.001 0.000 1.052 62 K CA 1.329 57.615 56.287 -0.002 0.000 0.945 62 K CB -0.062 32.435 32.500 -0.006 0.000 0.722 62 K HN 0.319 nan 8.250 nan 0.000 0.443 63 K N 1.194 121.586 120.400 -0.013 0.000 2.308 63 K HA 0.045 4.366 4.320 0.001 0.000 0.197 63 K C 0.783 177.394 176.600 0.018 0.000 1.049 63 K CA 0.732 57.017 56.287 -0.002 0.000 0.991 63 K CB 0.290 32.781 32.500 -0.016 0.000 0.836 63 K HN 0.031 nan 8.250 nan 0.000 0.500 64 E N 0.049 120.257 120.200 0.014 0.000 2.378 64 E HA 0.231 4.581 4.350 0.001 0.000 0.265 64 E C -1.387 175.266 176.600 0.088 0.000 0.932 64 E CA -1.154 55.291 56.400 0.075 0.000 0.795 64 E CB 1.246 31.001 29.700 0.093 0.000 1.296 64 E HN 0.229 nan 8.360 nan 0.000 0.438 65 N N 0.978 119.764 118.700 0.142 0.000 2.402 65 N HA 0.164 4.905 4.740 0.001 0.000 0.252 65 N C -1.443 174.183 175.510 0.194 0.000 1.118 65 N CA -0.002 53.129 53.050 0.135 0.000 0.945 65 N CB 0.194 38.749 38.487 0.114 0.000 1.147 65 N HN 0.130 nan 8.380 nan 0.000 0.495 66 V N 3.817 123.821 119.914 0.150 0.000 2.588 66 V HA 0.440 4.561 4.120 0.001 0.000 0.304 66 V C -0.079 176.109 176.094 0.156 0.000 1.042 66 V CA -0.891 61.511 62.300 0.170 0.000 0.877 66 V CB 1.905 33.767 31.823 0.065 0.000 0.996 66 V HN 0.455 nan 8.190 nan 0.000 0.425 67 K N 4.517 125.047 120.400 0.216 0.000 2.345 67 K HA 0.766 5.087 4.320 0.001 0.000 0.255 67 K C -1.439 175.225 176.600 0.107 0.000 0.934 67 K CA -0.574 55.794 56.287 0.136 0.000 0.801 67 K CB 2.399 34.966 32.500 0.113 0.000 1.137 67 K HN 0.512 nan 8.250 nan 0.000 0.424 68 I N 4.171 124.768 120.570 0.044 0.000 2.569 68 I HA 0.504 4.674 4.170 0.001 0.000 0.296 68 I C -0.243 175.866 176.117 -0.012 0.000 1.028 68 I CA -0.971 60.351 61.300 0.036 0.000 1.082 68 I CB 1.750 39.777 38.000 0.045 0.000 1.264 68 I HN 0.514 nan 8.210 nan 0.000 0.429 69 I N 2.054 122.621 120.570 -0.004 0.000 2.828 69 I HA 0.652 4.823 4.170 0.001 0.000 0.302 69 I C -0.525 175.604 176.117 0.021 0.000 1.101 69 I CA -0.990 60.294 61.300 -0.026 0.000 1.031 69 I CB 1.991 39.943 38.000 -0.079 0.000 1.231 69 I HN 0.620 nan 8.210 nan 0.000 0.427 70 R N 3.216 123.733 120.500 0.028 0.000 2.528 70 R HA 0.767 5.108 4.340 0.001 0.000 0.271 70 R C -0.208 176.152 176.300 0.100 0.000 1.056 70 R CA -0.362 55.766 56.100 0.047 0.000 1.117 70 R CB 1.188 31.495 30.300 0.012 0.000 1.085 70 R HN 0.911 nan 8.270 nan 0.000 0.530 71 G N 0.277 109.024 108.800 -0.088 0.000 2.887 71 G HA2 0.145 4.106 3.960 0.001 0.000 0.277 71 G HA3 0.145 4.106 3.960 0.001 0.000 0.277 71 G C 0.117 174.709 174.900 -0.512 0.000 1.346 71 G CA -0.745 44.019 45.100 -0.561 0.000 1.058 71 G HN 0.709 nan 8.290 nan 0.000 0.535 72 K N -1.338 118.555 120.400 -0.845 0.000 2.044 72 K HA -0.185 4.135 4.320 0.001 0.000 0.210 72 K C 2.021 178.489 176.600 -0.220 0.000 1.049 72 K CA 1.735 57.783 56.287 -0.398 0.000 0.927 72 K CB -0.351 31.967 32.500 -0.304 0.000 0.713 72 K HN 0.476 nan 8.250 nan 0.000 0.443 73 Y N 1.989 122.165 120.300 -0.208 0.000 2.200 73 Y HA -0.168 4.382 4.550 0.001 0.000 0.290 73 Y C 2.128 177.964 175.900 -0.108 0.000 1.137 73 Y CA 0.937 58.975 58.100 -0.103 0.000 1.163 73 Y CB -0.719 37.724 38.460 -0.027 0.000 0.988 73 Y HN 0.233 nan 8.280 nan 0.000 0.518 74 D N -0.273 120.142 120.400 0.026 0.000 2.149 74 D HA -0.208 4.432 4.640 0.001 0.000 0.198 74 D C 2.043 178.270 176.300 -0.122 0.000 0.990 74 D CA 1.550 55.532 54.000 -0.029 0.000 0.839 74 D CB -0.269 40.505 40.800 -0.044 0.000 0.948 74 D HN 0.332 nan 8.370 nan 0.000 0.460 75 Q N 0.860 120.477 119.800 -0.306 0.000 2.119 75 Q HA -0.050 4.291 4.340 0.001 0.000 0.201 75 Q C 2.136 178.003 176.000 -0.222 0.000 0.972 75 Q CA 0.826 56.353 55.803 -0.460 0.000 0.847 75 Q CB -0.403 27.637 28.738 -1.162 0.000 0.903 75 Q HN 0.308 nan 8.270 nan 0.000 0.433 76 I N -0.225 120.281 120.570 -0.107 0.000 2.264 76 I HA -0.277 3.893 4.170 0.001 0.000 0.248 76 I C 1.910 178.137 176.117 0.183 0.000 1.111 76 I CA 1.063 62.393 61.300 0.050 0.000 1.382 76 I CB -0.182 37.861 38.000 0.072 0.000 1.060 76 I HN 0.245 nan 8.210 nan 0.000 0.418 77 I N 0.315 120.977 120.570 0.153 0.000 2.233 77 I HA -0.219 3.951 4.170 0.001 0.000 0.243 77 I C 2.708 178.898 176.117 0.123 0.000 1.093 77 I CA 1.261 62.712 61.300 0.252 0.000 1.380 77 I CB -0.428 37.673 38.000 0.169 0.000 1.067 77 I HN 0.130 nan 8.210 nan 0.000 0.413 78 A N 0.206 123.026 122.820 -0.000 0.000 1.933 78 A HA -0.219 4.101 4.320 0.001 0.000 0.218 78 A C 2.399 179.938 177.584 -0.075 0.000 1.175 78 A CA 1.400 53.400 52.037 -0.061 0.000 0.628 78 A CB -0.630 18.310 19.000 -0.100 0.000 0.814 78 A HN 0.368 nan 8.150 nan 0.000 0.444 79 M N 0.884 120.440 119.600 -0.075 0.000 2.202 79 M HA -0.115 4.366 4.480 0.001 0.000 0.262 79 M C 1.192 177.398 176.300 -0.157 0.000 1.063 79 M CA 1.155 56.398 55.300 -0.094 0.000 1.097 79 M CB -0.407 32.156 32.600 -0.061 0.000 1.382 79 M HN 0.575 nan 8.290 nan 0.000 0.413 80 S N 0.694 116.259 115.700 -0.225 0.000 2.572 80 S HA -0.012 4.459 4.470 0.001 0.000 0.279 80 S C -0.042 174.420 174.600 -0.230 0.000 1.341 80 S CA -0.834 57.101 58.200 -0.441 0.000 1.043 80 S CB 0.533 63.344 63.200 -0.647 0.000 0.887 80 S HN 0.315 nan 8.310 nan 0.000 0.516 81 D N 2.983 123.237 120.400 -0.243 0.000 2.581 81 D HA 0.015 4.656 4.640 0.001 0.000 0.238 81 D C -0.975 175.242 176.300 -0.138 0.000 1.145 81 D CA -1.265 52.630 54.000 -0.176 0.000 0.866 81 D CB 0.929 41.642 40.800 -0.145 0.000 1.151 81 D HN 0.394 nan 8.370 nan 0.000 0.500 82 P HA -0.113 nan 4.420 nan 0.000 0.228 82 P C -0.256 177.031 177.300 -0.021 0.000 1.151 82 P CA 1.068 64.081 63.100 -0.144 0.000 0.770 82 P CB -0.106 31.500 31.700 -0.157 0.000 0.786 83 H N -2.181 116.968 119.070 0.131 0.000 2.624 83 H HA 0.699 5.255 4.556 0.001 0.000 0.233 83 H C -0.001 175.407 175.328 0.134 0.000 1.376 83 H CA -1.207 54.925 56.048 0.140 0.000 1.137 83 H CB -0.500 29.310 29.762 0.079 0.000 1.867 83 H HN -0.019 nan 8.280 nan 0.000 0.547 84 A N 0.724 123.687 122.820 0.239 0.000 2.351 84 A HA 0.384 4.704 4.320 0.001 0.000 0.257 84 A C 1.501 179.270 177.584 0.308 0.000 1.087 84 A CA 0.113 52.270 52.037 0.201 0.000 0.798 84 A CB 0.423 19.480 19.000 0.096 0.000 1.033 84 A HN 0.676 nan 8.150 nan 0.000 0.488 85 T N -1.975 112.687 114.554 0.180 0.000 3.037 85 T HA 0.256 4.607 4.350 0.001 0.000 0.252 85 T C 0.081 174.876 174.700 0.158 0.000 1.073 85 T CA 0.815 63.031 62.100 0.193 0.000 1.091 85 T CB -0.517 68.413 68.868 0.103 0.000 0.935 85 T HN 0.843 nan 8.240 nan 0.000 0.488 86 D N -0.022 120.330 120.400 -0.081 0.000 2.583 86 D HA 0.393 5.034 4.640 0.001 0.000 0.248 86 D C -2.969 172.849 176.300 -0.803 0.000 1.209 86 D CA -1.958 51.856 54.000 -0.310 0.000 0.848 86 D CB 0.915 41.634 40.800 -0.135 0.000 1.431 86 D HN -0.144 nan 8.370 nan 0.000 0.436 87 P HA 0.174 nan 4.420 nan 0.000 0.236 87 P C 0.910 177.920 177.300 -0.483 0.000 1.709 87 P CA -0.255 62.316 63.100 -0.882 0.000 0.942 87 P CB 0.209 31.490 31.700 -0.700 0.000 1.615 88 G N 0.937 109.568 108.800 -0.283 0.000 2.443 88 G HA2 -0.280 3.680 3.960 0.001 0.000 0.219 88 G HA3 -0.280 3.680 3.960 0.001 0.000 0.219 88 G C 1.290 176.090 174.900 -0.166 0.000 1.131 88 G CA 0.419 45.406 45.100 -0.189 0.000 0.775 88 G HN 0.345 nan 8.290 nan 0.000 0.547 89 Y N 0.539 120.712 120.300 -0.212 0.000 2.256 89 Y HA -0.023 4.527 4.550 0.001 0.000 0.288 89 Y C 2.232 178.055 175.900 -0.129 0.000 1.155 89 Y CA 0.714 58.723 58.100 -0.151 0.000 1.203 89 Y CB -0.600 37.771 38.460 -0.149 0.000 0.980 89 Y HN 0.180 nan 8.280 nan 0.000 0.530 90 I N 1.147 121.109 120.570 -1.014 0.000 2.335 90 I HA -0.276 3.894 4.170 0.001 0.000 0.251 90 I C 1.803 177.718 176.117 -0.338 0.000 1.129 90 I CA 1.601 62.461 61.300 -0.734 0.000 1.402 90 I CB -0.456 37.099 38.000 -0.742 0.000 1.069 90 I HN 0.270 nan 8.210 nan 0.000 0.424 91 D N 1.135 121.378 120.400 -0.261 0.000 2.263 91 D HA -0.152 4.489 4.640 0.001 0.000 0.208 91 D C 2.276 178.513 176.300 -0.105 0.000 0.971 91 D CA 1.399 55.306 54.000 -0.155 0.000 0.867 91 D CB 0.054 40.779 40.800 -0.124 0.000 0.929 91 D HN 0.414 nan 8.370 nan 0.000 0.492 92 K N 0.319 120.664 120.400 -0.093 0.000 2.459 92 K HA 0.118 4.438 4.320 0.001 0.000 0.193 92 K C 1.296 177.873 176.600 -0.038 0.000 1.030 92 K CA 0.180 56.438 56.287 -0.048 0.000 1.026 92 K CB -0.481 nan 32.500 nan 0.000 0.809 92 K HN 0.138 nan 8.250 nan 0.000 0.504 93 L N 1.226 122.412 121.223 -0.061 0.000 2.456 93 L HA 0.225 4.566 4.340 0.001 0.000 0.257 93 L C 0.145 176.996 176.870 -0.032 0.000 1.162 93 L CA -0.932 53.885 54.840 -0.038 0.000 0.808 93 L CB 1.165 43.192 42.059 -0.053 0.000 1.136 93 L HN 0.231 nan 8.230 nan 0.000 0.466 94 E N 3.712 123.906 120.200 -0.010 0.000 1.892 94 E HA 0.354 4.705 4.350 0.001 0.000 0.271 94 E C -0.866 175.732 176.600 -0.003 0.000 1.146 94 E CA 0.115 56.513 56.400 -0.003 0.000 1.096 94 E CB 0.023 29.731 29.700 0.012 0.000 1.155 94 E HN 0.341 nan 8.360 nan 0.000 0.458 95 L N 1.969 123.176 121.223 -0.026 0.000 2.409 95 L HA 0.429 4.770 4.340 0.001 0.000 0.262 95 L C -2.354 174.474 176.870 -0.071 0.000 0.992 95 L CA -2.380 52.436 54.840 -0.041 0.000 0.817 95 L CB 2.074 44.094 42.059 -0.065 0.000 1.350 95 L HN 0.051 nan 8.230 nan 0.000 0.411 96 P HA 0.049 nan 4.420 nan 0.000 0.268 96 P C 0.738 177.935 177.300 -0.172 0.000 1.208 96 P CA -0.075 62.957 63.100 -0.113 0.000 0.777 96 P CB 0.734 32.336 31.700 -0.163 0.000 0.875 97 G N 1.553 110.325 108.800 -0.048 0.000 2.476 97 G HA2 -0.314 3.647 3.960 0.001 0.000 0.218 97 G HA3 -0.314 3.647 3.960 0.001 0.000 0.218 97 G C 1.224 176.091 174.900 -0.054 0.000 1.164 97 G CA 1.406 46.486 45.100 -0.032 0.000 0.768 97 G HN 0.807 nan 8.290 nan 0.000 0.560 98 H N -0.808 118.231 119.070 -0.052 0.000 2.456 98 H HA 0.126 4.682 4.556 0.001 0.000 0.296 98 H C 2.239 177.502 175.328 -0.110 0.000 1.079 98 H CA 0.946 56.948 56.048 -0.077 0.000 1.322 98 H CB -0.355 29.366 29.762 -0.068 0.000 1.388 98 H HN 0.187 nan 8.280 nan 0.000 0.538 99 V N 1.146 120.722 119.914 -0.565 0.000 2.323 99 V HA -0.180 3.941 4.120 0.001 0.000 0.244 99 V C 2.352 178.276 176.094 -0.284 0.000 1.041 99 V CA 1.890 63.941 62.300 -0.415 0.000 1.025 99 V CB -0.459 31.141 31.823 -0.373 0.000 0.656 99 V HN 0.356 nan 8.190 nan 0.000 0.451 100 K N 0.193 120.457 120.400 -0.227 0.000 2.044 100 K HA -0.239 4.082 4.320 0.001 0.000 0.210 100 K C 2.254 178.760 176.600 -0.157 0.000 1.049 100 K CA 1.769 57.944 56.287 -0.187 0.000 0.927 100 K CB -0.235 32.173 32.500 -0.154 0.000 0.713 100 K HN 0.406 nan 8.250 nan 0.000 0.443 101 K N 0.044 120.370 120.400 -0.124 0.000 2.097 101 K HA -0.073 4.247 4.320 0.001 0.000 0.205 101 K C 2.241 178.801 176.600 -0.066 0.000 1.050 101 K CA 1.074 57.314 56.287 -0.079 0.000 0.938 101 K CB -0.104 32.360 32.500 -0.060 0.000 0.718 101 K HN 0.136 nan 8.250 nan 0.000 0.442 102 A N 1.555 124.297 122.820 -0.129 0.000 1.902 102 A HA -0.127 4.194 4.320 0.001 0.000 0.217 102 A C 2.115 179.671 177.584 -0.047 0.000 1.181 102 A CA 1.265 53.220 52.037 -0.137 0.000 0.623 102 A CB -0.548 18.297 19.000 -0.259 0.000 0.818 102 A HN 0.150 nan 8.150 nan 0.000 0.443 103 L N -0.994 120.153 121.223 -0.128 0.000 2.131 103 L HA -0.113 4.228 4.340 0.001 0.000 0.206 103 L C 2.515 179.396 176.870 0.018 0.000 1.087 103 L CA 1.132 55.916 54.840 -0.092 0.000 0.767 103 L CB -0.394 41.554 42.059 -0.185 0.000 0.917 103 L HN 0.337 nan 8.230 nan 0.000 0.441 104 K N -0.091 120.297 120.400 -0.020 0.000 2.057 104 K HA -0.218 4.102 4.320 0.001 0.000 0.207 104 K C 2.105 178.794 176.600 0.148 0.000 1.049 104 K CA 1.692 57.986 56.287 0.012 0.000 0.931 104 K CB -0.317 32.147 32.500 -0.059 0.000 0.714 104 K HN 0.152 nan 8.250 nan 0.000 0.440 105 F N 2.138 122.088 119.950 -0.001 0.000 2.134 105 F HA -0.207 4.321 4.527 0.001 0.000 0.299 105 F C 2.128 177.950 175.800 0.037 0.000 1.097 105 F CA 1.530 59.537 58.000 0.012 0.000 1.264 105 F CB -0.356 38.620 39.000 -0.039 0.000 1.001 105 F HN -0.107 nan 8.300 nan 0.000 0.479 106 T N -0.322 114.312 114.554 0.133 0.000 2.777 106 T HA -0.252 4.099 4.350 0.001 0.000 0.266 106 T C 1.391 176.092 174.700 0.001 0.000 1.040 106 T CA 1.599 63.712 62.100 0.022 0.000 1.141 106 T CB -0.795 68.133 68.868 0.100 0.000 0.868 106 T HN 0.650 nan 8.240 nan 0.000 0.444 107 W N 2.129 123.384 121.300 -0.077 0.000 2.335 107 W HA -0.128 4.534 4.660 0.002 0.000 0.311 107 W C 2.259 178.730 176.519 -0.080 0.000 1.213 107 W CA 1.102 58.422 57.345 -0.042 0.000 1.274 107 W CB 0.039 29.510 29.460 0.019 0.000 1.148 107 W HN 0.114 nan 8.180 nan 0.000 0.498 108 E N 0.255 120.604 120.200 0.247 0.000 2.047 108 E HA -0.214 4.137 4.350 0.001 0.000 0.191 108 E C 1.894 178.386 176.600 -0.179 0.000 0.987 108 E CA 1.319 57.768 56.400 0.082 0.000 0.799 108 E CB -0.525 29.227 29.700 0.086 0.000 0.752 108 E HN 0.150 nan 8.360 nan 0.000 0.449 109 K N 0.793 120.995 120.400 -0.330 0.000 2.211 109 K HA -0.018 4.303 4.320 0.001 0.000 0.203 109 K C 2.131 178.581 176.600 -0.250 0.000 1.050 109 K CA 0.371 56.435 56.287 -0.371 0.000 0.945 109 K CB -0.161 31.966 32.500 -0.622 0.000 0.732 109 K HN 0.027 nan 8.250 nan 0.000 0.451 110 L N -0.821 120.254 121.223 -0.246 0.000 2.109 110 L HA 0.032 4.373 4.340 0.001 0.000 0.207 110 L C 1.182 177.918 176.870 -0.224 0.000 1.086 110 L CA 0.633 55.342 54.840 -0.218 0.000 0.760 110 L CB -0.653 41.269 42.059 -0.230 0.000 0.910 110 L HN 0.474 nan 8.230 nan 0.000 0.437 111 G N -1.307 107.323 108.800 -0.283 0.000 2.782 111 G HA2 -0.389 3.571 3.960 0.001 0.000 0.228 111 G HA3 -0.389 3.571 3.960 0.001 0.000 0.228 111 G C 0.173 174.916 174.900 -0.263 0.000 1.372 111 G CA 0.428 45.388 45.100 -0.233 0.000 0.862 111 G HN 0.379 nan 8.290 nan 0.000 0.547 112 H N 0.110 119.039 119.070 -0.235 0.000 2.389 112 H HA 0.166 4.722 4.556 0.001 0.000 0.299 112 H C 2.915 178.161 175.328 -0.136 0.000 1.081 112 H CA 3.565 59.497 56.048 -0.193 0.000 1.345 112 H CB -0.176 29.519 29.762 -0.112 0.000 1.393 112 H HN 0.921 nan 8.280 nan 0.000 0.520 113 E N 0.058 120.254 120.200 -0.007 0.000 2.106 113 E HA -0.062 4.288 4.350 0.001 0.000 0.192 113 E C 2.473 179.036 176.600 -0.061 0.000 0.984 113 E CA 1.064 57.455 56.400 -0.015 0.000 0.806 113 E CB -1.390 28.313 29.700 0.006 0.000 0.750 113 E HN 0.699 nan 8.360 nan 0.000 0.458 114 G N 0.102 108.836 108.800 -0.109 0.000 2.403 114 G HA2 -0.189 3.771 3.960 0.001 0.000 0.216 114 G HA3 -0.189 3.771 3.960 0.001 0.000 0.216 114 G C 1.968 176.812 174.900 -0.093 0.000 1.154 114 G CA 0.714 45.755 45.100 -0.098 0.000 0.784 114 G HN 0.441 nan 8.290 nan 0.000 0.538 115 R N 0.163 120.527 120.500 -0.226 0.000 2.092 115 R HA -0.011 4.329 4.340 0.001 0.000 0.231 115 R C 2.390 178.564 176.300 -0.209 0.000 1.119 115 R CA 1.077 57.019 56.100 -0.263 0.000 0.970 115 R CB -0.115 29.919 30.300 -0.444 0.000 0.864 115 R HN 0.261 nan 8.270 nan 0.000 0.440 116 E N -0.026 120.025 120.200 -0.249 0.000 2.152 116 E HA -0.192 4.158 4.350 0.001 0.000 0.192 116 E C 1.659 178.217 176.600 -0.070 0.000 0.983 116 E CA 0.876 57.163 56.400 -0.189 0.000 0.818 116 E CB -0.210 29.372 29.700 -0.196 0.000 0.758 116 E HN 0.396 nan 8.360 nan 0.000 0.467 117 Y N 1.544 121.770 120.300 -0.123 0.000 2.128 117 Y HA -0.193 4.357 4.550 0.000 0.000 0.284 117 Y C 2.162 178.019 175.900 -0.072 0.000 1.154 117 Y CA 1.467 59.519 58.100 -0.081 0.000 1.149 117 Y CB -0.285 38.132 38.460 -0.071 0.000 0.976 117 Y HN -0.066 nan 8.280 nan 0.000 0.505 118 L N -0.169 121.067 121.223 0.023 0.000 2.131 118 L HA -0.200 4.141 4.340 0.001 0.000 0.210 118 L C 2.494 179.288 176.870 -0.126 0.000 1.092 118 L CA 1.352 56.161 54.840 -0.051 0.000 0.759 118 L CB -0.512 41.553 42.059 0.011 0.000 0.903 118 L HN 0.164 nan 8.230 nan 0.000 0.435 119 R N -0.187 120.239 120.500 -0.123 0.000 2.189 119 R HA -0.124 4.217 4.340 0.001 0.000 0.223 119 R C 1.358 177.584 176.300 -0.123 0.000 1.092 119 R CA 0.930 56.961 56.100 -0.116 0.000 0.989 119 R CB -0.144 30.088 30.300 -0.113 0.000 0.876 119 R HN 0.341 nan 8.270 nan 0.000 0.457 120 D N 0.232 120.527 120.400 -0.174 0.000 2.348 120 D HA 0.032 4.672 4.640 0.001 0.000 0.211 120 D C 0.281 176.460 176.300 -0.202 0.000 0.998 120 D CA 0.390 54.281 54.000 -0.180 0.000 0.873 120 D CB 0.252 40.925 40.800 -0.212 0.000 0.925 120 D HN 0.125 nan 8.370 nan 0.000 0.524 121 L N 2.279 123.363 121.223 -0.231 0.000 2.410 121 L HA 0.173 4.513 4.340 0.001 0.000 0.273 121 L C -1.964 174.848 176.870 -0.097 0.000 1.152 121 L CA -1.564 53.163 54.840 -0.187 0.000 0.855 121 L CB 0.356 42.314 42.059 -0.169 0.000 1.129 121 L HN -0.260 nan 8.230 nan 0.000 0.463 122 P HA 0.074 nan 4.420 nan 0.000 0.269 122 P C 0.657 177.912 177.300 -0.076 0.000 1.215 122 P CA -0.013 63.055 63.100 -0.053 0.000 0.780 122 P CB 0.848 32.519 31.700 -0.049 0.000 0.898 123 I N -0.247 120.244 120.570 -0.131 0.000 2.400 123 I HA -0.061 4.110 4.170 0.001 0.000 0.248 123 I C 0.349 176.108 176.117 -0.597 0.000 1.109 123 I CA 1.013 62.088 61.300 -0.375 0.000 1.425 123 I CB -0.151 37.484 38.000 -0.607 0.000 1.094 123 I HN 0.283 nan 8.210 nan 0.000 0.425 124 Y N 0.677 120.874 120.300 -0.171 0.000 2.446 124 Y HA 0.532 5.082 4.550 0.001 0.000 0.338 124 Y C -0.359 175.327 175.900 -0.357 0.000 1.055 124 Y CA -1.216 56.679 58.100 -0.342 0.000 1.101 124 Y CB 1.515 39.782 38.460 -0.322 0.000 1.221 124 Y HN -0.149 nan 8.280 nan 0.000 0.460 125 L N 3.808 124.806 121.223 -0.374 0.000 2.280 125 L HA 0.783 5.123 4.340 0.001 0.000 0.287 125 L C -1.492 175.114 176.870 -0.440 0.000 1.023 125 L CA -0.579 54.037 54.840 -0.373 0.000 0.819 125 L CB 0.886 42.683 42.059 -0.437 0.000 1.212 125 L HN 0.415 nan 8.230 nan 0.000 0.420 126 V N 4.560 124.330 119.914 -0.240 0.000 2.483 126 V HA 0.673 4.794 4.120 0.001 0.000 0.297 126 V C -0.851 175.229 176.094 -0.024 0.000 1.027 126 V CA -0.402 61.834 62.300 -0.108 0.000 0.855 126 V CB 1.463 33.302 31.823 0.026 0.000 0.995 126 V HN 0.821 nan 8.190 nan 0.000 0.424 127 D N 2.511 122.928 120.400 0.029 0.000 2.615 127 D HA 0.591 5.231 4.640 0.001 0.000 0.267 127 D C -1.161 175.227 176.300 0.147 0.000 1.236 127 D CA -0.379 53.670 54.000 0.081 0.000 0.839 127 D CB 2.609 43.448 40.800 0.066 0.000 1.380 127 D HN 0.260 nan 8.370 nan 0.000 0.433 128 K N 0.618 121.105 120.400 0.144 0.000 2.270 128 K HA 0.781 5.102 4.320 0.001 0.000 0.255 128 K C -0.399 176.283 176.600 0.136 0.000 0.936 128 K CA -0.761 55.606 56.287 0.133 0.000 0.809 128 K CB 1.066 33.623 32.500 0.095 0.000 1.131 128 K HN 0.456 nan 8.250 nan 0.000 0.427 129 I N -1.326 119.318 120.570 0.123 0.000 2.512 129 I HA 0.794 4.965 4.170 0.001 0.000 0.287 129 I C 0.465 176.611 176.117 0.049 0.000 1.069 129 I CA -0.490 60.860 61.300 0.083 0.000 1.056 129 I CB 1.616 39.669 38.000 0.088 0.000 1.229 129 I HN 0.861 nan 8.210 nan 0.000 0.429 130 G N 4.397 113.210 108.800 0.022 0.000 2.552 130 G HA2 -0.193 3.768 3.960 0.001 0.000 0.265 130 G HA3 -0.193 3.768 3.960 0.001 0.000 0.265 130 G C 0.489 175.404 174.900 0.025 0.000 1.234 130 G CA -0.012 45.094 45.100 0.011 0.000 0.944 130 G HN 1.461 nan 8.290 nan 0.000 0.568 131 G N 0.464 109.277 108.800 0.021 0.000 3.678 131 G HA2 0.442 4.402 3.960 0.001 0.000 0.287 131 G HA3 0.442 4.402 3.960 0.001 0.000 0.287 131 G C 0.155 175.076 174.900 0.036 0.000 1.280 131 G CA 0.218 45.333 45.100 0.025 0.000 1.118 131 G HN 0.607 nan 8.290 nan 0.000 0.563 132 N N 1.193 119.925 118.700 0.054 0.000 2.407 132 N HA 0.217 4.957 4.740 0.001 0.000 0.277 132 N C -0.485 175.094 175.510 0.115 0.000 0.995 132 N CA -0.282 52.813 53.050 0.075 0.000 0.903 132 N CB 1.962 40.494 38.487 0.075 0.000 1.218 132 N HN 0.289 nan 8.380 nan 0.000 0.487 133 E N 0.842 121.121 120.200 0.132 0.000 2.331 133 E HA 0.360 4.711 4.350 0.001 0.000 0.272 133 E C -0.528 176.276 176.600 0.339 0.000 1.036 133 E CA -0.374 56.161 56.400 0.225 0.000 0.864 133 E CB 1.625 31.426 29.700 0.168 0.000 1.035 133 E HN 0.165 nan 8.360 nan 0.000 0.408 134 V N 3.723 123.839 119.914 0.337 0.000 2.709 134 V HA 0.397 4.517 4.120 0.001 0.000 0.308 134 V C -1.068 175.056 176.094 0.051 0.000 1.062 134 V CA -0.823 61.607 62.300 0.218 0.000 0.901 134 V CB 1.579 33.500 31.823 0.164 0.000 1.003 134 V HN 0.542 nan 8.190 nan 0.000 0.425 135 F N 2.430 122.209 119.950 -0.284 0.000 2.507 135 F HA 0.852 5.380 4.527 0.001 0.000 0.325 135 F C 0.327 175.984 175.800 -0.238 0.000 1.116 135 F CA -0.245 57.462 58.000 -0.488 0.000 0.930 135 F CB 1.960 40.387 39.000 -0.956 0.000 1.146 135 F HN 0.591 nan 8.300 nan 0.000 0.447 136 G N 4.380 112.810 108.800 -0.616 0.000 2.617 136 G HA2 0.633 4.594 3.960 0.001 0.000 0.306 136 G HA3 0.633 4.594 3.960 0.001 0.000 0.306 136 G C -2.295 172.352 174.900 -0.420 0.000 1.360 136 G CA -0.854 44.032 45.100 -0.357 0.000 0.983 136 G HN 0.780 nan 8.290 nan 0.000 0.496 137 V N 2.339 122.148 119.914 -0.175 0.000 3.147 137 V HA 0.423 4.543 4.120 0.001 0.000 0.306 137 V C 0.612 176.666 176.094 -0.066 0.000 1.209 137 V CA -0.793 61.419 62.300 -0.147 0.000 1.023 137 V CB 1.937 33.742 31.823 -0.030 0.000 1.059 137 V HN 0.847 nan 8.190 nan 0.000 0.435 138 Y N 3.790 123.980 120.300 -0.183 0.000 2.114 138 Y HA 0.077 4.627 4.550 0.001 0.000 0.284 138 Y C 1.559 177.421 175.900 -0.064 0.000 1.143 138 Y CA 2.667 60.710 58.100 -0.096 0.000 1.135 138 Y CB -0.097 38.330 38.460 -0.054 0.000 0.980 138 Y HN 0.708 nan 8.280 nan 0.000 0.499 139 G N -1.084 107.599 108.800 -0.195 0.000 2.728 139 G HA2 0.278 4.239 3.960 0.001 0.000 0.223 139 G HA3 0.278 4.239 3.960 0.001 0.000 0.223 139 G C -0.290 174.533 174.900 -0.128 0.000 1.379 139 G CA 0.366 45.324 45.100 -0.237 0.000 0.870 139 G HN 0.500 nan 8.290 nan 0.000 0.591 140 S N -1.024 114.646 115.700 -0.050 0.000 2.570 140 S HA 0.541 5.012 4.470 0.001 0.000 0.270 140 S C -2.591 172.028 174.600 0.031 0.000 1.149 140 S CA -0.822 57.373 58.200 -0.007 0.000 0.837 140 S CB 1.900 65.094 63.200 -0.009 0.000 1.124 140 S HN -0.043 nan 8.310 nan 0.000 0.465 141 P HA -0.026 nan 4.420 nan 0.000 0.216 141 P C 1.300 178.620 177.300 0.034 0.000 1.150 141 P CA 1.147 64.288 63.100 0.068 0.000 0.843 141 P CB -0.085 31.603 31.700 -0.021 0.000 0.787 142 I N -2.103 118.469 120.570 0.003 0.000 2.252 142 I HA -0.116 4.054 4.170 0.001 0.000 0.245 142 I C 1.021 177.149 176.117 0.020 0.000 1.102 142 I CA 1.108 62.408 61.300 0.000 0.000 1.385 142 I CB -0.174 37.817 38.000 -0.015 0.000 1.064 142 I HN -0.035 nan 8.210 nan 0.000 0.414 143 N N -0.086 118.624 118.700 0.016 0.000 2.648 143 N HA 0.185 4.926 4.740 0.001 0.000 0.261 143 N C -2.174 173.316 175.510 -0.033 0.000 1.138 143 N CA -1.544 51.514 53.050 0.015 0.000 0.804 143 N CB 1.501 40.009 38.487 0.035 0.000 1.237 143 N HN -0.220 nan 8.380 nan 0.000 0.532 144 P HA -0.046 nan 4.420 nan 0.000 0.216 144 P C 0.573 177.598 177.300 -0.458 0.000 1.150 144 P CA 1.401 64.262 63.100 -0.398 0.000 0.843 144 P CB 0.169 31.425 31.700 -0.740 0.000 0.787 145 F N -1.823 118.188 119.950 0.101 0.000 2.602 145 F HA 0.131 4.658 4.527 0.001 0.000 0.284 145 F C 1.739 177.634 175.800 0.159 0.000 1.111 145 F CA 0.657 58.737 58.000 0.133 0.000 1.405 145 F CB -0.519 38.488 39.000 0.013 0.000 1.121 145 F HN -0.167 nan 8.300 nan 0.000 0.603 146 D N -0.239 120.306 120.400 0.241 0.000 2.379 146 D HA 0.143 4.783 4.640 0.001 0.000 0.208 146 D C 1.306 177.666 176.300 0.099 0.000 1.065 146 D CA 0.310 54.407 54.000 0.162 0.000 0.848 146 D CB 0.160 41.038 40.800 0.130 0.000 0.949 146 D HN 0.120 nan 8.370 nan 0.000 0.509 147 G N 0.668 109.512 108.800 0.072 0.000 2.491 147 G HA2 0.234 4.194 3.960 0.001 0.000 0.242 147 G HA3 0.234 4.194 3.960 0.001 0.000 0.242 147 G C -0.308 174.591 174.900 -0.000 0.000 1.266 147 G CA -0.010 45.107 45.100 0.028 0.000 0.844 147 G HN -0.125 nan 8.290 nan 0.000 0.571 148 E N 0.211 120.415 120.200 0.007 0.000 2.244 148 E HA 0.386 4.737 4.350 0.001 0.000 0.260 148 E C -0.503 176.127 176.600 0.050 0.000 0.884 148 E CA -0.673 55.727 56.400 -0.001 0.000 0.777 148 E CB 1.897 31.606 29.700 0.015 0.000 1.197 148 E HN 0.501 nan 8.360 nan 0.000 0.416 149 V N 4.263 124.211 119.914 0.056 0.000 2.432 149 V HA 0.389 4.510 4.120 0.001 0.000 0.275 149 V C 0.349 176.562 176.094 0.197 0.000 1.043 149 V CA -0.512 61.894 62.300 0.176 0.000 0.925 149 V CB 0.932 32.863 31.823 0.180 0.000 0.985 149 V HN 0.649 nan 8.190 nan 0.000 0.466 150 L N 4.110 125.480 121.223 0.245 0.000 2.375 150 L HA 0.660 5.000 4.340 0.001 0.000 0.271 150 L C 0.773 177.724 176.870 0.135 0.000 1.107 150 L CA -0.140 54.743 54.840 0.073 0.000 0.806 150 L CB 1.194 43.166 42.059 -0.145 0.000 1.146 150 L HN 0.764 nan 8.230 nan 0.000 0.447 151 A N 1.548 124.434 122.820 0.110 0.000 2.287 151 A HA 0.348 4.668 4.320 0.001 0.000 0.273 151 A C 0.460 178.062 177.584 0.030 0.000 1.091 151 A CA -0.251 51.860 52.037 0.124 0.000 0.817 151 A CB 0.305 19.353 19.000 0.080 0.000 1.069 151 A HN 0.839 nan 8.150 nan 0.000 0.492 152 E N -0.858 119.374 120.200 0.053 0.000 2.476 152 E HA -0.138 4.213 4.350 0.001 0.000 0.251 152 E C -0.453 176.118 176.600 -0.048 0.000 1.130 152 E CA 0.901 57.294 56.400 -0.013 0.000 0.736 152 E CB -1.363 28.280 29.700 -0.094 0.000 1.298 152 E HN 0.653 nan 8.360 nan 0.000 0.400 153 Q N -0.175 119.611 119.800 -0.023 0.000 2.241 153 Q HA 0.532 4.873 4.340 0.001 0.000 0.262 153 Q C -1.826 174.189 176.000 0.025 0.000 1.014 153 Q CA -1.672 53.995 55.803 -0.227 0.000 0.885 153 Q CB 0.678 28.877 28.738 -0.898 0.000 1.311 153 Q HN 0.023 nan 8.270 nan 0.000 0.461 154 P HA 0.106 nan 4.420 nan 0.000 0.272 154 P C 0.316 177.732 177.300 0.194 0.000 1.240 154 P CA -0.079 63.073 63.100 0.088 0.000 0.791 154 P CB 0.542 32.268 31.700 0.043 0.000 0.978 155 T N 0.239 114.917 114.554 0.205 0.000 2.759 155 T HA -0.155 4.196 4.350 0.001 0.000 0.269 155 T C 1.894 176.718 174.700 0.207 0.000 1.042 155 T CA 2.298 64.548 62.100 0.250 0.000 1.140 155 T CB -0.767 68.187 68.868 0.143 0.000 0.864 155 T HN 0.678 nan 8.240 nan 0.000 0.455 156 S N 0.769 116.546 115.700 0.129 0.000 2.400 156 S HA -0.198 4.272 4.470 0.001 0.000 0.232 156 S C 1.856 176.508 174.600 0.086 0.000 1.025 156 S CA 1.114 59.371 58.200 0.095 0.000 0.993 156 S CB -0.946 62.294 63.200 0.067 0.000 0.808 156 S HN 0.656 nan 8.310 nan 0.000 0.478 157 Y N 1.677 121.920 120.300 -0.095 0.000 2.145 157 Y HA -0.177 4.374 4.550 0.001 0.000 0.286 157 Y C 2.052 177.814 175.900 -0.230 0.000 1.145 157 Y CA 1.681 59.644 58.100 -0.229 0.000 1.148 157 Y CB -0.610 37.600 38.460 -0.417 0.000 0.981 157 Y HN 0.230 nan 8.280 nan 0.000 0.507 158 Y N 0.469 120.874 120.300 0.175 0.000 2.314 158 Y HA -0.138 4.412 4.550 0.001 0.000 0.293 158 Y C 2.601 178.530 175.900 0.049 0.000 1.129 158 Y CA 1.477 59.628 58.100 0.084 0.000 1.201 158 Y CB -0.720 37.832 38.460 0.154 0.000 0.999 158 Y HN 0.284 nan 8.280 nan 0.000 0.541 159 E N 0.395 120.716 120.200 0.201 0.000 2.051 159 E HA -0.218 4.133 4.350 0.001 0.000 0.192 159 E C 2.334 179.053 176.600 0.199 0.000 0.991 159 E CA 1.098 57.626 56.400 0.213 0.000 0.799 159 E CB -0.172 29.617 29.700 0.149 0.000 0.748 159 E HN 0.401 nan 8.360 nan 0.000 0.449 160 A N 0.682 123.538 122.820 0.060 0.000 2.015 160 A HA -0.109 4.211 4.320 0.001 0.000 0.219 160 A C 2.084 179.619 177.584 -0.082 0.000 1.163 160 A CA 0.939 52.967 52.037 -0.016 0.000 0.646 160 A CB -0.423 18.533 19.000 -0.075 0.000 0.806 160 A HN 0.324 nan 8.150 nan 0.000 0.448 161 I N -1.705 118.795 120.570 -0.118 0.000 2.353 161 I HA -0.175 3.995 4.170 0.001 0.000 0.248 161 I C 2.489 178.589 176.117 -0.028 0.000 1.119 161 I CA 1.343 62.577 61.300 -0.110 0.000 1.417 161 I CB -0.083 37.827 38.000 -0.150 0.000 1.078 161 I HN 0.341 nan 8.210 nan 0.000 0.421 162 M N 0.321 119.951 119.600 0.049 0.000 2.349 162 M HA -0.094 4.386 4.480 0.001 0.000 0.266 162 M C 2.189 178.462 176.300 -0.044 0.000 1.076 162 M CA 1.455 56.799 55.300 0.074 0.000 1.126 162 M CB -0.386 32.332 32.600 0.197 0.000 1.392 162 M HN -0.036 nan 8.290 nan 0.000 0.440 163 R N 0.054 120.460 120.500 -0.157 0.000 2.091 163 R HA -0.123 4.217 4.340 0.001 0.000 0.238 163 R C -1.062 175.014 176.300 -0.372 0.000 1.136 163 R CA 1.752 57.524 56.100 -0.546 0.000 0.959 163 R CB -1.422 28.573 30.300 -0.508 0.000 0.856 163 R HN 0.291 nan 8.270 nan 0.000 0.437 164 P HA -0.027 nan 4.420 nan 0.000 0.237 164 P C 0.224 177.418 177.300 -0.176 0.000 1.178 164 P CA 0.796 63.785 63.100 -0.184 0.000 0.766 164 P CB 0.260 31.872 31.700 -0.147 0.000 0.876 165 V N -3.148 116.673 119.914 -0.154 0.000 2.915 165 V HA 0.242 4.362 4.120 0.001 0.000 0.364 165 V C 1.439 177.555 176.094 0.035 0.000 1.354 165 V CA -0.457 61.787 62.300 -0.092 0.000 1.213 165 V CB -0.572 31.120 31.823 -0.218 0.000 1.268 165 V HN 0.041 nan 8.190 nan 0.000 0.557 166 K N -0.688 119.675 120.400 -0.063 0.000 2.442 166 K HA -0.079 4.242 4.320 0.001 0.000 0.198 166 K C 0.859 177.451 176.600 -0.012 0.000 1.042 166 K CA 1.385 57.662 56.287 -0.016 0.000 0.958 166 K CB -0.154 32.262 32.500 -0.139 0.000 0.766 166 K HN 0.393 nan 8.250 nan 0.000 0.474 167 D N 0.410 120.750 120.400 -0.101 0.000 2.350 167 D HA -0.069 4.572 4.640 0.001 0.000 0.216 167 D C -0.195 175.858 176.300 -0.412 0.000 0.968 167 D CA 0.896 54.733 54.000 -0.272 0.000 0.894 167 D CB -0.043 40.516 40.800 -0.401 0.000 0.909 167 D HN 0.265 nan 8.370 nan 0.000 0.520 168 Y N 0.290 120.589 120.300 -0.001 0.000 2.457 168 Y HA 0.175 4.726 4.550 0.001 0.000 0.333 168 Y C 1.561 177.497 175.900 0.060 0.000 1.119 168 Y CA -0.868 57.257 58.100 0.043 0.000 1.143 168 Y CB 1.222 39.725 38.460 0.071 0.000 1.230 168 Y HN -0.329 nan 8.280 nan 0.000 0.469 169 E N 1.206 121.534 120.200 0.214 0.000 2.230 169 E HA -0.014 4.336 4.350 0.001 0.000 0.192 169 E C -0.148 176.547 176.600 0.160 0.000 0.987 169 E CA 0.704 57.195 56.400 0.151 0.000 0.841 169 E CB 0.405 30.174 29.700 0.116 0.000 0.783 169 E HN 0.656 nan 8.360 nan 0.000 0.481 170 M N 0.455 120.173 119.600 0.197 0.000 2.433 170 M HA 0.357 4.838 4.480 0.001 0.000 0.290 170 M C -1.989 174.414 176.300 0.171 0.000 1.173 170 M CA -1.004 54.395 55.300 0.165 0.000 0.905 170 M CB 2.110 34.798 32.600 0.148 0.000 1.692 170 M HN -0.025 nan 8.290 nan 0.000 0.462 171 L N 5.767 127.078 121.223 0.146 0.000 2.313 171 L HA 0.693 5.033 4.340 0.001 0.000 0.283 171 L C -1.740 175.200 176.870 0.116 0.000 1.013 171 L CA -0.223 54.702 54.840 0.141 0.000 0.816 171 L CB 1.462 43.604 42.059 0.138 0.000 1.236 171 L HN 0.720 nan 8.230 nan 0.000 0.419 172 I N 6.297 126.921 120.570 0.090 0.000 2.378 172 I HA 0.544 4.715 4.170 0.001 0.000 0.291 172 I C -0.466 175.679 176.117 0.047 0.000 0.992 172 I CA -0.937 60.411 61.300 0.079 0.000 1.154 172 I CB 1.708 39.758 38.000 0.083 0.000 1.315 172 I HN 0.511 nan 8.210 nan 0.000 0.448 173 V N 2.307 122.250 119.914 0.048 0.000 2.914 173 V HA 0.764 4.884 4.120 0.001 0.000 0.314 173 V C 0.390 176.467 176.094 -0.028 0.000 1.084 173 V CA -0.503 61.793 62.300 -0.006 0.000 0.963 173 V CB 1.685 33.505 31.823 -0.004 0.000 1.025 173 V HN 0.792 nan 8.190 nan 0.000 0.432 174 A N 1.633 124.374 122.820 -0.131 0.000 2.044 174 A HA 0.117 4.437 4.320 0.001 0.000 0.213 174 A C 2.098 179.533 177.584 -0.250 0.000 1.169 174 A CA 1.235 53.185 52.037 -0.146 0.000 0.724 174 A CB -0.558 18.387 19.000 -0.091 0.000 0.840 174 A HN 1.474 nan 8.150 nan 0.000 0.463 175 S N 0.730 116.198 115.700 -0.387 0.000 2.419 175 S HA -0.065 4.406 4.470 0.001 0.000 0.233 175 S C -0.464 174.052 174.600 -0.139 0.000 1.016 175 S CA 1.275 59.261 58.200 -0.356 0.000 0.974 175 S CB -1.604 61.383 63.200 -0.355 0.000 0.786 175 S HN 0.399 nan 8.310 nan 0.000 0.492 176 P HA -0.030 nan 4.420 nan 0.000 0.217 176 P C 1.063 178.398 177.300 0.057 0.000 1.148 176 P CA 1.394 64.529 63.100 0.058 0.000 0.828 176 P CB -0.269 31.498 31.700 0.112 0.000 0.783 177 M N -7.069 112.508 119.600 -0.039 0.000 2.920 177 M HA -0.261 4.220 4.480 0.001 0.000 0.186 177 M C -0.683 175.465 176.300 -0.253 0.000 0.634 177 M CA 1.312 56.523 55.300 -0.150 0.000 0.709 177 M CB -1.839 30.614 32.600 -0.244 0.000 2.552 177 M HN -0.007 nan 8.290 nan 0.000 0.289 178 Y N -0.969 119.322 120.300 -0.014 0.000 2.562 178 Y HA 0.511 5.061 4.550 0.001 0.000 0.343 178 Y C -2.077 173.740 175.900 -0.138 0.000 1.025 178 Y CA -2.448 55.618 58.100 -0.056 0.000 1.082 178 Y CB 0.671 39.096 38.460 -0.058 0.000 1.264 178 Y HN -0.204 nan 8.280 nan 0.000 0.478 179 P HA -0.006 nan 4.420 nan 0.000 0.260 179 P C -1.154 175.955 177.300 -0.318 0.000 1.172 179 P CA 0.478 63.226 63.100 -0.587 0.000 0.760 179 P CB 0.292 31.177 31.700 -1.358 0.000 0.773 180 V N 3.626 123.463 119.914 -0.127 0.000 2.656 180 V HA 0.464 4.584 4.120 0.001 0.000 0.307 180 V C -0.360 175.788 176.094 0.089 0.000 1.051 180 V CA -0.200 62.064 62.300 -0.059 0.000 0.893 180 V CB 2.288 34.064 31.823 -0.079 0.000 0.999 180 V HN 0.456 nan 8.190 nan 0.000 0.426 181 D N 3.470 123.892 120.400 0.037 0.000 2.381 181 D HA 0.561 5.201 4.640 0.001 0.000 0.245 181 D C -0.577 175.705 176.300 -0.030 0.000 1.297 181 D CA -0.013 54.040 54.000 0.088 0.000 0.931 181 D CB 1.204 42.144 40.800 0.233 0.000 1.334 181 D HN 0.796 nan 8.370 nan 0.000 0.535 182 A N 4.203 126.949 122.820 -0.124 0.000 2.293 182 A HA 0.535 4.856 4.320 0.001 0.000 0.312 182 A C 0.076 177.646 177.584 -0.025 0.000 1.309 182 A CA -0.764 51.191 52.037 -0.138 0.000 0.839 182 A CB 0.481 19.225 19.000 -0.427 0.000 1.155 182 A HN 0.623 nan 8.150 nan 0.000 0.501 183 M N 3.671 123.280 119.600 0.013 0.000 2.238 183 M HA 0.343 4.824 4.480 0.001 0.000 0.350 183 M C 0.477 176.805 176.300 0.046 0.000 1.321 183 M CA 0.754 56.074 55.300 0.032 0.000 1.097 183 M CB 0.493 33.108 32.600 0.025 0.000 1.713 183 M HN 0.822 nan 8.290 nan 0.000 0.455 184 T N 1.417 116.001 114.554 0.050 0.000 2.887 184 T HA 0.457 4.807 4.350 0.001 0.000 0.292 184 T C 0.675 175.352 174.700 -0.038 0.000 1.087 184 T CA -0.990 61.128 62.100 0.030 0.000 1.009 184 T CB 1.262 70.188 68.868 0.097 0.000 1.203 184 T HN 0.857 nan 8.240 nan 0.000 0.518 185 R N -0.253 120.144 120.500 -0.171 0.000 2.293 185 R HA 0.002 4.343 4.340 0.001 0.000 0.219 185 R C 0.656 176.791 176.300 -0.276 0.000 1.091 185 R CA 1.193 57.125 56.100 -0.281 0.000 1.004 185 R CB -0.705 29.328 30.300 -0.444 0.000 0.865 185 R HN 0.768 nan 8.270 nan 0.000 0.469 186 Y N 0.345 120.665 120.300 0.033 0.000 2.467 186 Y HA 0.379 4.930 4.550 0.001 0.000 0.250 186 Y C 1.072 176.998 175.900 0.044 0.000 1.155 186 Y CA -0.091 58.027 58.100 0.030 0.000 1.249 186 Y CB 1.411 39.886 38.460 0.025 0.000 1.146 186 Y HN 0.390 nan 8.280 nan 0.000 0.524 187 G N 0.826 109.721 108.800 0.159 0.000 2.347 187 G HA2 -0.009 3.951 3.960 0.001 0.000 0.341 187 G HA3 -0.009 3.951 3.960 0.001 0.000 0.341 187 G C -1.791 173.178 174.900 0.114 0.000 1.287 187 G CA -1.277 43.902 45.100 0.131 0.000 0.984 187 G HN 0.051 nan 8.290 nan 0.000 0.526 188 R N -0.414 120.148 120.500 0.103 0.000 2.294 188 R HA 0.642 4.983 4.340 0.001 0.000 0.319 188 R C -0.479 175.873 176.300 0.087 0.000 0.984 188 R CA -0.575 55.573 56.100 0.080 0.000 0.861 188 R CB 1.468 31.809 30.300 0.068 0.000 1.104 188 R HN 0.467 nan 8.270 nan 0.000 0.451 189 V N 5.602 125.551 119.914 0.058 0.000 2.383 189 V HA 0.351 4.472 4.120 0.001 0.000 0.275 189 V C -0.388 175.717 176.094 0.017 0.000 1.036 189 V CA -0.560 61.772 62.300 0.053 0.000 0.889 189 V CB 1.522 33.385 31.823 0.067 0.000 0.985 189 V HN 0.494 nan 8.190 nan 0.000 0.459 190 V N 4.384 124.342 119.914 0.073 0.000 2.588 190 V HA 0.436 4.557 4.120 0.001 0.000 0.304 190 V C -0.397 175.775 176.094 0.129 0.000 1.042 190 V CA -0.543 61.826 62.300 0.115 0.000 0.877 190 V CB 1.978 33.885 31.823 0.139 0.000 0.996 190 V HN 0.981 nan 8.190 nan 0.000 0.425 191 C N 7.646 127.036 119.300 0.150 0.000 2.345 191 C HA 0.621 5.081 4.460 0.001 0.000 0.323 191 C C -1.262 173.873 174.990 0.241 0.000 1.276 191 C CA -1.687 57.418 59.018 0.145 0.000 1.543 191 C CB 1.931 29.722 27.740 0.086 0.000 2.211 191 C HN 0.800 nan 8.230 nan 0.000 0.493 192 P HA 0.209 nan 4.420 nan 0.000 0.245 192 P C 0.716 178.180 177.300 0.273 0.000 1.212 192 P CA 1.617 64.934 63.100 0.362 0.000 0.774 192 P CB -0.008 31.867 31.700 0.291 0.000 0.999 193 G N -0.205 108.676 108.800 0.135 0.000 2.627 193 G HA2 -0.112 3.849 3.960 0.001 0.000 0.214 193 G HA3 -0.112 3.849 3.960 0.001 0.000 0.214 193 G C -1.044 173.925 174.900 0.114 0.000 1.331 193 G CA -0.243 44.902 45.100 0.075 0.000 0.891 193 G HN 0.336 nan 8.290 nan 0.000 0.539 194 S N -1.317 114.465 115.700 0.136 0.000 2.519 194 S HA 0.591 5.062 4.470 0.001 0.000 0.309 194 S C 1.151 175.939 174.600 0.313 0.000 1.100 194 S CA 0.260 58.574 58.200 0.190 0.000 1.059 194 S CB 1.674 64.948 63.200 0.124 0.000 1.008 194 S HN 1.387 nan 8.310 nan 0.000 0.478 195 V N 4.715 124.779 119.914 0.250 0.000 2.302 195 V HA 0.147 4.267 4.120 0.001 0.000 0.243 195 V C 2.091 178.305 176.094 0.200 0.000 1.036 195 V CA 2.180 64.607 62.300 0.211 0.000 1.020 195 V CB -0.514 31.382 31.823 0.121 0.000 0.657 195 V HN 0.945 nan 8.190 nan 0.000 0.453 196 G N -2.601 106.289 108.800 0.150 0.000 3.104 196 G HA2 0.153 4.114 3.960 0.001 0.000 0.237 196 G HA3 0.153 4.114 3.960 0.001 0.000 0.237 196 G C 0.122 175.072 174.900 0.083 0.000 1.035 196 G CA -0.104 45.012 45.100 0.026 0.000 0.844 196 G HN 0.367 nan 8.290 nan 0.000 0.531 197 F N 2.720 122.672 119.950 0.003 0.000 2.293 197 F HA 0.452 4.980 4.527 0.001 0.000 0.370 197 F C -2.297 173.340 175.800 -0.272 0.000 1.090 197 F CA -2.865 55.163 58.000 0.047 0.000 1.133 197 F CB 2.021 41.089 39.000 0.113 0.000 1.360 197 F HN -0.142 nan 8.300 nan 0.000 0.489 198 P HA 0.036 nan 4.420 nan 0.000 0.266 198 P C -2.153 175.204 177.300 0.095 0.000 1.215 198 P CA -1.011 61.887 63.100 -0.336 0.000 0.763 198 P CB 0.486 32.110 31.700 -0.126 0.000 0.806 199 P HA 0.055 nan 4.420 nan 0.000 0.230 199 P C 0.574 177.955 177.300 0.135 0.000 1.168 199 P CA 1.064 64.154 63.100 -0.017 0.000 0.793 199 P CB 0.544 31.963 31.700 -0.470 0.000 0.851 200 G N -0.717 108.182 108.800 0.166 0.000 2.753 200 G HA2 0.412 4.372 3.960 0.001 0.000 0.303 200 G HA3 0.412 4.372 3.960 0.001 0.000 0.303 200 G C -1.137 173.880 174.900 0.195 0.000 1.242 200 G CA -0.340 44.888 45.100 0.213 0.000 0.810 200 G HN 0.126 nan 8.290 nan 0.000 0.515 201 K N -0.680 119.832 120.400 0.186 0.000 2.180 201 K HA 0.507 4.828 4.320 0.001 0.000 0.251 201 K C 0.522 177.200 176.600 0.130 0.000 1.014 201 K CA 0.836 57.210 56.287 0.144 0.000 0.913 201 K CB 0.314 32.899 32.500 0.142 0.000 1.008 201 K HN 1.612 nan 8.250 nan 0.000 0.490 202 E N -1.245 119.010 120.200 0.090 0.000 2.328 202 E HA -0.202 4.148 4.350 0.001 0.000 0.233 202 E C 0.093 176.728 176.600 0.059 0.000 1.219 202 E CA 1.409 57.841 56.400 0.053 0.000 0.717 202 E CB -2.754 26.968 29.700 0.036 0.000 1.210 202 E HN 0.829 nan 8.360 nan 0.000 0.381 203 H N 0.471 119.541 119.070 -0.001 0.000 2.886 203 H HA 0.355 4.911 4.556 0.001 0.000 0.329 203 H C 0.360 175.698 175.328 0.016 0.000 1.044 203 H CA 0.363 56.433 56.048 0.036 0.000 1.456 203 H CB 0.505 30.317 29.762 0.084 0.000 1.464 203 H HN 0.190 nan 8.280 nan 0.000 0.573 204 K N 2.610 122.691 120.400 -0.531 0.000 2.208 204 K HA 0.469 4.790 4.320 0.001 0.000 0.247 204 K C -0.584 175.705 176.600 -0.518 0.000 0.953 204 K CA -0.810 55.270 56.287 -0.345 0.000 0.837 204 K CB 1.823 34.232 32.500 -0.151 0.000 1.131 204 K HN 0.690 nan 8.250 nan 0.000 0.431 205 A N 1.851 124.678 122.820 0.011 0.000 2.515 205 A HA 0.149 4.469 4.320 0.001 0.000 0.263 205 A C -0.415 177.236 177.584 0.111 0.000 1.096 205 A CA 0.399 52.484 52.037 0.080 0.000 0.769 205 A CB -0.392 18.665 19.000 0.096 0.000 1.040 205 A HN 0.560 nan 8.150 nan 0.000 0.505 206 T N 3.403 118.045 114.554 0.147 0.000 2.807 206 T HA 0.685 5.035 4.350 0.001 0.000 0.279 206 T C -0.508 174.364 174.700 0.287 0.000 0.993 206 T CA -0.054 62.122 62.100 0.127 0.000 0.970 206 T CB 0.581 69.488 68.868 0.065 0.000 0.950 206 T HN 0.778 nan 8.240 nan 0.000 0.441 207 F N 0.150 120.171 119.950 0.119 0.000 2.789 207 F HA 0.925 5.453 4.527 0.002 0.000 0.319 207 F C -1.341 174.552 175.800 0.156 0.000 1.168 207 F CA -1.771 56.309 58.000 0.133 0.000 0.934 207 F CB 0.752 39.801 39.000 0.082 0.000 1.375 207 F HN 0.666 nan 8.300 nan 0.000 0.480 208 A N 1.159 124.131 122.820 0.254 0.000 2.413 208 A HA 0.839 5.160 4.320 0.001 0.000 0.307 208 A C -1.791 175.821 177.584 0.046 0.000 1.087 208 A CA -0.936 51.096 52.037 -0.008 0.000 0.750 208 A CB 1.569 20.547 19.000 -0.037 0.000 1.296 208 A HN 0.830 nan 8.150 nan 0.000 0.423 209 L N 1.947 123.094 121.223 -0.127 0.000 2.298 209 L HA 0.463 4.803 4.340 0.001 0.000 0.284 209 L C -0.896 175.986 176.870 0.022 0.000 1.013 209 L CA -0.858 53.942 54.840 -0.068 0.000 0.824 209 L CB 1.600 43.475 42.059 -0.307 0.000 1.221 209 L HN 0.409 nan 8.230 nan 0.000 0.418 210 V N 2.494 122.465 119.914 0.095 0.000 2.364 210 V HA 0.094 4.214 4.120 0.001 0.000 0.272 210 V C 0.346 176.529 176.094 0.148 0.000 1.036 210 V CA -0.584 61.768 62.300 0.087 0.000 0.880 210 V CB 1.407 33.254 31.823 0.039 0.000 0.991 210 V HN 0.689 nan 8.190 nan 0.000 0.460 211 D N 3.629 124.109 120.400 0.134 0.000 2.472 211 D HA -0.034 4.607 4.640 0.001 0.000 0.248 211 D C 1.328 177.562 176.300 -0.110 0.000 1.174 211 D CA 0.190 54.116 54.000 -0.124 0.000 0.883 211 D CB 1.832 42.578 40.800 -0.091 0.000 1.149 211 D HN 0.501 nan 8.370 nan 0.000 0.488 212 V N 1.581 121.394 119.914 -0.168 0.000 2.490 212 V HA -0.156 3.964 4.120 0.001 0.000 0.250 212 V C 1.892 177.946 176.094 -0.067 0.000 1.061 212 V CA 2.237 64.482 62.300 -0.092 0.000 1.064 212 V CB -1.098 30.667 31.823 -0.097 0.000 0.670 212 V HN 0.568 nan 8.190 nan 0.000 0.461 213 D N 1.172 121.514 120.400 -0.097 0.000 2.110 213 D HA -0.135 4.506 4.640 0.001 0.000 0.202 213 D C 2.246 178.523 176.300 -0.039 0.000 0.975 213 D CA 2.073 56.034 54.000 -0.065 0.000 0.839 213 D CB -1.032 39.719 40.800 -0.082 0.000 0.996 213 D HN 0.754 nan 8.370 nan 0.000 0.464 214 T N -2.455 112.073 114.554 -0.044 0.000 3.057 214 T HA 0.275 4.625 4.350 0.001 0.000 0.254 214 T C 1.458 176.157 174.700 -0.001 0.000 1.094 214 T CA 0.591 62.680 62.100 -0.019 0.000 1.088 214 T CB -0.155 68.701 68.868 -0.020 0.000 0.934 214 T HN 0.794 nan 8.240 nan 0.000 0.497 215 L N -0.351 120.872 121.223 -0.000 0.000 4.040 215 L HA -0.166 4.174 4.340 0.001 0.000 0.410 215 L C 0.358 177.237 176.870 0.015 0.000 1.187 215 L CA 0.344 55.197 54.840 0.021 0.000 0.956 215 L CB -1.767 40.318 42.059 0.043 0.000 2.022 215 L HN 0.385 nan 8.230 nan 0.000 0.897 216 K N 2.667 123.069 120.400 0.004 0.000 2.276 216 K HA 0.375 4.695 4.320 0.001 0.000 0.285 216 K C -2.102 174.468 176.600 -0.050 0.000 1.062 216 K CA -1.572 54.709 56.287 -0.011 0.000 0.918 216 K CB 1.132 33.633 32.500 0.000 0.000 1.055 216 K HN -0.117 nan 8.250 nan 0.000 0.477 217 P HA 0.147 nan 4.420 nan 0.000 0.285 217 P C -1.520 175.442 177.300 -0.563 0.000 1.259 217 P CA -0.361 62.505 63.100 -0.389 0.000 0.794 217 P CB 1.033 32.386 31.700 -0.577 0.000 0.940 218 K N 3.857 123.958 120.400 -0.498 0.000 2.293 218 K HA 0.374 4.695 4.320 0.001 0.000 0.267 218 K C -0.990 175.293 176.600 -0.528 0.000 1.010 218 K CA -0.627 55.411 56.287 -0.415 0.000 0.875 218 K CB 0.275 32.631 32.500 -0.240 0.000 1.106 218 K HN 0.280 nan 8.250 nan 0.000 0.450 219 F N 5.040 124.910 119.950 -0.133 0.000 2.404 219 F HA 0.366 4.893 4.527 0.001 0.000 0.345 219 F C 0.444 176.069 175.800 -0.291 0.000 1.110 219 F CA -0.904 56.978 58.000 -0.197 0.000 1.130 219 F CB 0.818 39.754 39.000 -0.107 0.000 1.129 219 F HN 0.157 nan 8.300 nan 0.000 0.500 220 I N 2.693 123.061 120.570 -0.337 0.000 2.465 220 I HA 0.340 4.510 4.170 0.001 0.000 0.291 220 I C -0.519 175.371 176.117 -0.379 0.000 1.014 220 I CA -0.919 60.087 61.300 -0.489 0.000 1.093 220 I CB 1.729 39.160 38.000 -0.948 0.000 1.267 220 I HN 0.640 nan 8.210 nan 0.000 0.431 221 E N 4.846 124.938 120.200 -0.180 0.000 2.199 221 E HA 0.648 4.998 4.350 0.001 0.000 0.265 221 E C -1.294 175.291 176.600 -0.026 0.000 0.882 221 E CA -0.657 55.693 56.400 -0.083 0.000 0.759 221 E CB 3.107 32.770 29.700 -0.063 0.000 1.148 221 E HN 0.280 nan 8.360 nan 0.000 0.412 222 V N 2.444 122.382 119.914 0.040 0.000 2.656 222 V HA 0.259 4.380 4.120 0.001 0.000 0.307 222 V C -0.407 175.745 176.094 0.096 0.000 1.051 222 V CA -1.088 61.261 62.300 0.081 0.000 0.893 222 V CB 1.988 33.903 31.823 0.153 0.000 0.999 222 V HN 0.609 nan 8.190 nan 0.000 0.426 223 E N 3.142 123.378 120.200 0.061 0.000 2.343 223 E HA 0.584 4.934 4.350 0.001 0.000 0.269 223 E C -0.901 175.772 176.600 0.122 0.000 1.047 223 E CA -0.113 56.301 56.400 0.024 0.000 0.874 223 E CB 0.888 30.573 29.700 -0.024 0.000 1.033 223 E HN 0.689 nan 8.360 nan 0.000 0.409 224 Y N -1.692 118.586 120.300 -0.037 0.000 2.655 224 Y HA 0.544 5.095 4.550 0.001 0.000 0.336 224 Y C -1.049 174.827 175.900 -0.040 0.000 1.154 224 Y CA -1.758 56.316 58.100 -0.044 0.000 1.055 224 Y CB 1.091 39.515 38.460 -0.060 0.000 1.295 224 Y HN 0.285 nan 8.280 nan 0.000 0.465 225 D N 1.116 121.570 120.400 0.090 0.000 2.313 225 D HA 0.272 4.913 4.640 0.001 0.000 0.239 225 D C 0.032 176.349 176.300 0.029 0.000 1.142 225 D CA -0.306 53.698 54.000 0.006 0.000 0.847 225 D CB 1.343 42.162 40.800 0.032 0.000 1.082 225 D HN 0.649 nan 8.370 nan 0.000 0.480 226 K N 2.778 123.135 120.400 -0.072 0.000 2.305 226 K HA -0.050 4.271 4.320 0.001 0.000 0.199 226 K C 1.466 178.075 176.600 0.015 0.000 1.047 226 K CA 0.274 56.514 56.287 -0.078 0.000 0.976 226 K CB 0.309 32.684 32.500 -0.209 0.000 0.765 226 K HN 0.126 nan 8.250 nan 0.000 0.474 227 K N 2.299 122.746 120.400 0.078 0.000 2.057 227 K HA -0.094 4.226 4.320 0.001 0.000 0.206 227 K C 1.873 178.524 176.600 0.085 0.000 1.050 227 K CA 1.097 57.449 56.287 0.107 0.000 0.935 227 K CB -0.326 32.225 32.500 0.085 0.000 0.715 227 K HN 0.268 nan 8.250 nan 0.000 0.439 228 I N -2.123 118.493 120.570 0.077 0.000 2.361 228 I HA -0.189 3.982 4.170 0.001 0.000 0.251 228 I C 1.808 178.013 176.117 0.147 0.000 1.133 228 I CA 1.352 62.711 61.300 0.098 0.000 1.413 228 I CB -0.407 37.647 38.000 0.090 0.000 1.073 228 I HN -0.026 nan 8.210 nan 0.000 0.424 229 I N 1.376 122.027 120.570 0.135 0.000 2.233 229 I HA -0.205 3.966 4.170 0.001 0.000 0.243 229 I C 2.784 178.954 176.117 0.089 0.000 1.093 229 I CA 1.442 62.844 61.300 0.170 0.000 1.380 229 I CB -0.535 37.501 38.000 0.059 0.000 1.067 229 I HN 0.300 nan 8.210 nan 0.000 0.413 230 E N 1.310 121.543 120.200 0.055 0.000 2.097 230 E HA -0.309 4.042 4.350 0.001 0.000 0.196 230 E C 2.250 178.885 176.600 0.058 0.000 1.000 230 E CA 2.033 58.474 56.400 0.069 0.000 0.804 230 E CB 0.070 29.855 29.700 0.142 0.000 0.740 230 E HN 0.574 nan 8.360 nan 0.000 0.454 231 E N 1.009 121.246 120.200 0.061 0.000 2.072 231 E HA -0.199 4.151 4.350 0.001 0.000 0.191 231 E C 1.904 178.514 176.600 0.016 0.000 0.985 231 E CA 1.463 57.889 56.400 0.042 0.000 0.801 231 E CB -0.591 29.140 29.700 0.051 0.000 0.750 231 E HN 0.092 nan 8.360 nan 0.000 0.452 232 R N -0.002 120.505 120.500 0.012 0.000 2.092 232 R HA 0.102 4.443 4.340 0.001 0.000 0.231 232 R C 2.228 178.459 176.300 -0.115 0.000 1.119 232 R CA 1.353 57.415 56.100 -0.063 0.000 0.970 232 R CB -0.681 29.529 30.300 -0.150 0.000 0.864 232 R HN 0.525 nan 8.270 nan 0.000 0.440 233 I N -0.106 120.411 120.570 -0.088 0.000 2.142 233 I HA -0.288 3.883 4.170 0.001 0.000 0.240 233 I C 2.448 178.502 176.117 -0.106 0.000 1.078 233 I CA 1.580 62.806 61.300 -0.123 0.000 1.343 233 I CB -0.252 37.716 38.000 -0.053 0.000 1.046 233 I HN 0.141 nan 8.210 nan 0.000 0.405 234 R N 0.466 120.936 120.500 -0.049 0.000 2.081 234 R HA -0.126 4.214 4.340 0.001 0.000 0.235 234 R C 2.411 178.689 176.300 -0.037 0.000 1.131 234 R CA 1.513 57.593 56.100 -0.033 0.000 0.960 234 R CB -0.443 29.854 30.300 -0.005 0.000 0.856 234 R HN 0.387 nan 8.270 nan 0.000 0.436 235 A N 0.830 123.630 122.820 -0.033 0.000 2.019 235 A HA -0.134 4.187 4.320 0.001 0.000 0.219 235 A C 1.597 179.165 177.584 -0.026 0.000 1.164 235 A CA 1.270 53.294 52.037 -0.021 0.000 0.644 235 A CB -0.101 18.893 19.000 -0.010 0.000 0.805 235 A HN 0.190 nan 8.150 nan 0.000 0.449 236 E N -1.580 118.580 120.200 -0.066 0.000 2.474 236 E HA 0.176 4.527 4.350 0.001 0.000 0.194 236 E C 1.218 177.770 176.600 -0.080 0.000 1.041 236 E CA 0.662 57.024 56.400 -0.064 0.000 0.874 236 E CB 0.084 29.672 29.700 -0.186 0.000 0.914 236 E HN 0.771 nan 8.360 nan 0.000 0.498 237 G N 1.567 110.316 108.800 -0.085 0.000 2.141 237 G HA2 -0.280 3.680 3.960 0.001 0.000 0.242 237 G HA3 -0.280 3.680 3.960 0.001 0.000 0.242 237 G C 0.302 175.141 174.900 -0.102 0.000 0.982 237 G CA 0.251 45.312 45.100 -0.066 0.000 0.662 237 G HN 0.183 nan 8.290 nan 0.000 0.527 238 L N 1.010 122.125 121.223 -0.180 0.000 2.453 238 L HA 0.432 4.772 4.340 0.001 0.000 0.261 238 L C -1.272 175.527 176.870 -0.118 0.000 1.179 238 L CA -1.969 52.752 54.840 -0.198 0.000 0.813 238 L CB 0.229 42.086 42.059 -0.336 0.000 1.110 238 L HN -0.068 nan 8.230 nan 0.000 0.466 239 P HA -0.001 nan 4.420 nan 0.000 0.268 239 P C 0.204 177.473 177.300 -0.052 0.000 1.208 239 P CA -0.237 62.832 63.100 -0.052 0.000 0.777 239 P CB 0.499 32.188 31.700 -0.018 0.000 0.875 240 E N 1.514 121.692 120.200 -0.037 0.000 2.265 240 E HA -0.173 4.178 4.350 0.001 0.000 0.196 240 E C 2.018 178.597 176.600 -0.035 0.000 0.996 240 E CA 1.511 57.898 56.400 -0.021 0.000 0.832 240 E CB -0.197 29.498 29.700 -0.008 0.000 0.756 240 E HN 0.681 nan 8.360 nan 0.000 0.491 241 E N 1.041 121.186 120.200 -0.091 0.000 2.268 241 E HA -0.133 4.218 4.350 0.001 0.000 0.195 241 E C 1.822 178.335 176.600 -0.145 0.000 0.995 241 E CA 0.881 57.169 56.400 -0.186 0.000 0.836 241 E CB -0.450 28.972 29.700 -0.464 0.000 0.763 241 E HN 0.077 nan 8.360 nan 0.000 0.491 242 I N 0.418 120.930 120.570 -0.097 0.000 2.439 242 I HA -0.079 4.091 4.170 0.001 0.000 0.251 242 I C 2.569 178.679 176.117 -0.011 0.000 1.139 242 I CA 0.744 61.977 61.300 -0.112 0.000 1.438 242 I CB -0.887 37.001 38.000 -0.187 0.000 1.085 242 I HN 0.297 nan 8.210 nan 0.000 0.427 243 I N 0.625 121.209 120.570 0.023 0.000 2.315 243 I HA -0.244 3.927 4.170 0.001 0.000 0.248 243 I C 2.435 178.633 176.117 0.136 0.000 1.117 243 I CA 1.016 62.363 61.300 0.079 0.000 1.404 243 I CB -0.364 37.706 38.000 0.115 0.000 1.071 243 I HN 0.105 nan 8.210 nan 0.000 0.419 244 K N 0.819 121.299 120.400 0.133 0.000 2.147 244 K HA -0.060 4.260 4.320 0.001 0.000 0.205 244 K C 2.011 178.740 176.600 0.215 0.000 1.049 244 K CA 1.386 57.812 56.287 0.232 0.000 0.936 244 K CB -0.320 32.261 32.500 0.135 0.000 0.722 244 K HN 0.386 nan 8.250 nan 0.000 0.446 245 I N 0.654 121.286 120.570 0.103 0.000 2.353 245 I HA -0.238 3.932 4.170 0.001 0.000 0.248 245 I C 2.244 178.419 176.117 0.097 0.000 1.119 245 I CA 0.335 61.698 61.300 0.105 0.000 1.417 245 I CB -0.191 37.820 38.000 0.018 0.000 1.078 245 I HN -0.004 nan 8.210 nan 0.000 0.421 246 L N 0.202 121.461 121.223 0.061 0.000 2.043 246 L HA -0.258 4.083 4.340 0.001 0.000 0.212 246 L C 1.997 178.688 176.870 -0.297 0.000 1.075 246 L CA 2.221 56.979 54.840 -0.136 0.000 0.752 246 L CB -0.609 41.250 42.059 -0.332 0.000 0.891 246 L HN 0.200 nan 8.230 nan 0.000 0.432 247 Y N -2.435 117.826 120.300 -0.064 0.000 2.507 247 Y HA 0.128 4.678 4.550 0.001 0.000 0.263 247 Y C 1.779 177.428 175.900 -0.418 0.000 1.093 247 Y CA 0.762 58.697 58.100 -0.276 0.000 1.285 247 Y CB -0.007 38.196 38.460 -0.430 0.000 1.115 247 Y HN 0.355 nan 8.280 nan 0.000 0.533 248 H N -1.736 117.450 119.070 0.195 0.000 3.440 248 H HA 0.495 5.052 4.556 0.001 0.000 0.259 248 H C 0.904 176.316 175.328 0.140 0.000 1.120 248 H CA 0.108 56.246 56.048 0.150 0.000 1.191 248 H CB 1.222 31.058 29.762 0.122 0.000 1.537 248 H HN 0.187 nan 8.280 nan 0.000 0.547 249 G N -0.432 108.508 108.800 0.233 0.000 2.612 249 G HA2 0.312 4.272 3.960 0.001 0.000 0.686 249 G HA3 0.312 4.272 3.960 0.001 0.000 0.686 249 G C -0.174 174.879 174.900 0.255 0.000 1.274 249 G CA -0.495 44.739 45.100 0.224 0.000 0.849 249 G HN 0.732 nan 8.290 nan 0.000 0.595 250 G N -1.571 107.430 108.800 0.336 0.000 2.488 250 G HA2 0.857 4.818 3.960 0.001 0.000 0.301 250 G HA3 0.857 4.818 3.960 0.001 0.000 0.301 250 G C -1.527 173.559 174.900 0.310 0.000 1.339 250 G CA 0.365 45.685 45.100 0.367 0.000 0.803 250 G HN 1.375 nan 8.290 nan 0.000 0.482 251 R N 0.086 120.705 120.500 0.198 0.000 2.628 251 R HA 0.780 5.121 4.340 0.001 0.000 0.288 251 R C -2.204 174.058 176.300 -0.064 0.000 0.980 251 R CA -0.882 55.172 56.100 -0.078 0.000 0.891 251 R CB 1.354 31.648 30.300 -0.009 0.000 1.188 251 R HN 0.751 nan 8.270 nan 0.000 0.450 252 P HA 0.000 nan 4.420 nan 0.000 0.216 252 P CA 0.000 63.011 63.100 -0.148 0.000 0.800 252 P CB 0.000 31.405 31.700 -0.492 0.000 0.726