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 1qg5_1_A DATA FIRST_RESID 1 DATA SEQUENCE LIVTQTMKGL DIQKVAGTWY SLAMAASDIS LLDAQSAPLR VYVEELKPTP DATA SEQUENCE EGDLEILLQK WENDECAQKK IIAEKTKIPA VFKIDALNEN KVLVLDTDYK DATA SEQUENCE KYLLFcMENS AEXXQSLVcQ CLVRTPEVDD EALEKFDKAL KALPMHIRLS DATA SEQUENCE FNPT 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.870 176.870 0.001 0.000 1.165 1 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 1 L CB 0.000 42.061 42.059 0.004 0.000 0.961 2 I N -1.032 119.538 120.570 -0.001 0.000 2.707 2 I HA 0.486 4.664 4.170 0.013 0.000 0.309 2 I C 1.366 177.484 176.117 0.001 0.000 1.001 2 I CA -0.764 60.535 61.300 -0.001 0.000 1.129 2 I CB 1.664 39.662 38.000 -0.003 0.000 1.308 2 I HN 0.555 nan 8.210 nan 0.000 0.466 3 V N -0.038 119.876 119.914 -0.001 0.000 2.469 3 V HA -0.216 3.912 4.120 0.013 0.000 0.251 3 V C 2.115 178.211 176.094 0.003 0.000 1.064 3 V CA 2.325 64.624 62.300 -0.001 0.000 1.066 3 V CB -1.770 30.049 31.823 -0.006 0.000 0.667 3 V HN 1.097 nan 8.190 nan 0.000 0.461 4 T N -1.782 112.774 114.554 0.003 0.000 3.163 4 T HA -0.039 4.319 4.350 0.013 0.000 0.260 4 T C 1.557 176.262 174.700 0.008 0.000 1.156 4 T CA 1.376 63.480 62.100 0.006 0.000 1.072 4 T CB -0.410 68.460 68.868 0.003 0.000 0.937 4 T HN 0.704 nan 8.240 nan 0.000 0.528 5 Q N 1.268 121.074 119.800 0.009 0.000 2.282 5 Q HA 0.194 4.542 4.340 0.013 0.000 0.206 5 Q C 0.769 176.783 176.000 0.024 0.000 0.878 5 Q CA 0.108 55.918 55.803 0.012 0.000 0.944 5 Q CB 0.877 29.618 28.738 0.005 0.000 1.100 5 Q HN 0.720 nan 8.270 nan 0.000 0.509 6 T N -2.691 111.878 114.554 0.025 0.000 2.912 6 T HA 0.469 4.827 4.350 0.013 0.000 0.280 6 T C 0.106 174.827 174.700 0.036 0.000 0.989 6 T CA -0.856 61.266 62.100 0.036 0.000 0.995 6 T CB 1.330 70.218 68.868 0.034 0.000 1.077 6 T HN -0.002 nan 8.240 nan 0.000 0.531 7 M N 1.955 121.581 119.600 0.044 0.000 2.228 7 M HA 0.230 4.718 4.480 0.013 0.000 0.351 7 M C 0.279 176.602 176.300 0.039 0.000 1.233 7 M CA -0.352 54.971 55.300 0.039 0.000 1.129 7 M CB 0.578 33.199 32.600 0.034 0.000 1.604 7 M HN 0.623 nan 8.290 nan 0.000 0.457 8 K N 2.767 123.190 120.400 0.037 0.000 2.143 8 K HA 0.298 4.626 4.320 0.013 0.000 0.272 8 K C 0.393 177.025 176.600 0.054 0.000 1.001 8 K CA 0.672 56.982 56.287 0.037 0.000 0.915 8 K CB 0.932 33.451 32.500 0.031 0.000 1.047 8 K HN 0.931 nan 8.250 nan 0.000 0.458 9 G N 3.140 111.974 108.800 0.057 0.000 2.198 9 G HA2 -0.267 3.701 3.960 0.013 0.000 0.260 9 G HA3 -0.267 3.701 3.960 0.013 0.000 0.260 9 G C -0.084 174.890 174.900 0.124 0.000 1.025 9 G CA 0.417 45.562 45.100 0.076 0.000 0.769 9 G HN 0.575 nan 8.290 nan 0.000 0.507 10 L N 0.580 121.881 121.223 0.130 0.000 2.490 10 L HA 0.571 4.919 4.340 0.013 0.000 0.274 10 L C 0.075 177.067 176.870 0.204 0.000 1.201 10 L CA -0.267 54.698 54.840 0.208 0.000 0.869 10 L CB 1.053 43.218 42.059 0.176 0.000 1.123 10 L HN 0.160 nan 8.230 nan 0.000 0.484 11 D N 4.820 125.371 120.400 0.252 0.000 2.473 11 D HA 0.090 4.737 4.640 0.013 0.000 0.226 11 D C 1.070 177.434 176.300 0.107 0.000 1.089 11 D CA -0.333 53.712 54.000 0.075 0.000 0.883 11 D CB 0.588 41.315 40.800 -0.121 0.000 1.029 11 D HN 0.581 nan 8.370 nan 0.000 0.517 12 I N 2.938 123.590 120.570 0.136 0.000 2.454 12 I HA -0.196 3.982 4.170 0.013 0.000 0.254 12 I C 1.485 177.639 176.117 0.062 0.000 1.156 12 I CA 1.191 62.569 61.300 0.130 0.000 1.433 12 I CB -0.036 38.070 38.000 0.177 0.000 1.082 12 I HN 0.487 nan 8.210 nan 0.000 0.432 13 Q N 0.584 120.395 119.800 0.019 0.000 2.226 13 Q HA -0.185 4.163 4.340 0.013 0.000 0.204 13 Q C 1.915 177.901 176.000 -0.025 0.000 0.975 13 Q CA 1.137 56.935 55.803 -0.008 0.000 0.866 13 Q CB -0.316 28.406 28.738 -0.026 0.000 0.915 13 Q HN 0.532 nan 8.270 nan 0.000 0.440 14 K N 0.614 120.962 120.400 -0.087 0.000 2.459 14 K HA -0.001 4.326 4.320 0.013 0.000 0.193 14 K C 1.785 178.476 176.600 0.152 0.000 1.030 14 K CA 0.539 56.750 56.287 -0.127 0.000 1.026 14 K CB 0.263 32.378 32.500 -0.643 0.000 0.809 14 K HN 0.126 nan 8.250 nan 0.000 0.504 15 V N -1.938 118.137 119.914 0.270 0.000 3.623 15 V HA 0.247 4.375 4.120 0.013 0.000 0.271 15 V C 0.797 177.126 176.094 0.392 0.000 1.248 15 V CA -0.332 62.233 62.300 0.441 0.000 1.156 15 V CB -0.783 31.215 31.823 0.292 0.000 0.870 15 V HN 0.058 nan 8.190 nan 0.000 0.453 16 A N 0.678 123.606 122.820 0.181 0.000 2.555 16 A HA 0.550 4.877 4.320 0.013 0.000 0.233 16 A C 1.070 178.697 177.584 0.071 0.000 1.060 16 A CA 1.101 53.203 52.037 0.110 0.000 0.759 16 A CB -0.854 18.165 19.000 0.032 0.000 0.995 16 A HN 2.158 nan 8.150 nan 0.000 0.506 17 G N 0.238 109.064 108.800 0.044 0.000 2.352 17 G HA2 0.220 4.188 3.960 0.013 0.000 0.324 17 G HA3 0.220 4.188 3.960 0.013 0.000 0.324 17 G C -0.250 174.582 174.900 -0.113 0.000 1.249 17 G CA -0.268 44.788 45.100 -0.074 0.000 1.053 17 G HN 1.275 nan 8.290 nan 0.000 0.492 18 T N 0.510 114.905 114.554 -0.265 0.000 2.897 18 T HA 0.575 4.933 4.350 0.013 0.000 0.294 18 T C -0.733 173.683 174.700 -0.475 0.000 1.004 18 T CA 0.715 62.650 62.100 -0.275 0.000 1.106 18 T CB 0.676 69.399 68.868 -0.241 0.000 0.949 18 T HN 0.522 nan 8.240 nan 0.000 0.520 19 W N 0.980 122.142 121.300 -0.230 0.000 3.083 19 W HA 0.572 5.238 4.660 0.010 0.000 0.333 19 W C -1.488 174.823 176.519 -0.346 0.000 1.217 19 W CA -1.015 56.241 57.345 -0.148 0.000 1.170 19 W CB 1.388 30.826 29.460 -0.035 0.000 1.437 19 W HN 0.533 nan 8.180 nan 0.000 0.557 20 Y N 0.688 121.167 120.300 0.300 0.000 2.409 20 Y HA 0.461 5.018 4.550 0.012 0.000 0.343 20 Y C 0.264 176.268 175.900 0.172 0.000 0.973 20 Y CA -1.145 57.058 58.100 0.171 0.000 1.064 20 Y CB 2.116 40.634 38.460 0.096 0.000 1.207 20 Y HN 0.099 nan 8.280 nan 0.000 0.452 21 S N 3.442 119.295 115.700 0.255 0.000 2.422 21 S HA 0.097 4.575 4.470 0.013 0.000 0.283 21 S C 0.628 175.352 174.600 0.207 0.000 1.163 21 S CA -0.451 57.867 58.200 0.196 0.000 1.054 21 S CB 0.487 63.810 63.200 0.205 0.000 0.967 21 S HN 0.650 nan 8.310 nan 0.000 0.499 22 L N 3.945 125.278 121.223 0.183 0.000 2.298 22 L HA 0.518 4.866 4.340 0.013 0.000 0.209 22 L C 0.609 177.640 176.870 0.269 0.000 1.084 22 L CA 0.882 55.855 54.840 0.222 0.000 0.816 22 L CB -0.178 41.943 42.059 0.103 0.000 0.967 22 L HN 0.679 nan 8.230 nan 0.000 0.460 23 A N -0.772 122.089 122.820 0.068 0.000 2.594 23 A HA 0.739 5.067 4.320 0.013 0.000 0.295 23 A C -1.113 176.437 177.584 -0.057 0.000 1.071 23 A CA -0.470 51.553 52.037 -0.022 0.000 0.685 23 A CB 1.385 20.310 19.000 -0.125 0.000 1.285 23 A HN 0.049 nan 8.150 nan 0.000 0.405 24 M N 0.218 119.892 119.600 0.124 0.000 2.531 24 M HA 0.711 5.199 4.480 0.013 0.000 0.286 24 M C -0.579 175.866 176.300 0.241 0.000 1.232 24 M CA -0.313 55.098 55.300 0.185 0.000 0.877 24 M CB 2.622 35.328 32.600 0.176 0.000 1.726 24 M HN 1.319 nan 8.290 nan 0.000 0.463 25 A N 1.348 124.297 122.820 0.214 0.000 2.606 25 A HA 1.027 5.355 4.320 0.013 0.000 0.293 25 A C -1.941 175.658 177.584 0.023 0.000 1.082 25 A CA -0.453 51.631 52.037 0.079 0.000 0.685 25 A CB 1.796 20.782 19.000 -0.023 0.000 1.284 25 A HN 1.043 nan 8.150 nan 0.000 0.408 26 A N -0.328 122.489 122.820 -0.006 0.000 2.606 26 A HA 0.696 5.023 4.320 0.013 0.000 0.293 26 A C 0.636 178.206 177.584 -0.025 0.000 1.082 26 A CA 0.317 52.349 52.037 -0.009 0.000 0.685 26 A CB 0.693 19.701 19.000 0.015 0.000 1.284 26 A HN 2.057 nan 8.150 nan 0.000 0.408 27 S N -0.440 115.243 115.700 -0.027 0.000 2.522 27 S HA 0.133 4.610 4.470 0.013 0.000 0.227 27 S C 0.113 174.757 174.600 0.074 0.000 0.986 27 S CA 1.352 59.522 58.200 -0.050 0.000 0.929 27 S CB -0.255 62.919 63.200 -0.042 0.000 0.769 27 S HN 0.712 nan 8.310 nan 0.000 0.529 28 D N -0.792 119.663 120.400 0.091 0.000 2.863 28 D HA 0.486 5.134 4.640 0.013 0.000 0.245 28 D C 0.749 177.096 176.300 0.079 0.000 1.211 28 D CA -0.613 53.456 54.000 0.116 0.000 0.888 28 D CB 1.182 42.024 40.800 0.071 0.000 1.483 28 D HN -0.010 nan 8.370 nan 0.000 0.533 29 I N 1.614 122.227 120.570 0.072 0.000 2.194 29 I HA -0.280 3.897 4.170 0.013 0.000 0.246 29 I C 2.256 178.392 176.117 0.031 0.000 1.093 29 I CA 1.384 62.711 61.300 0.044 0.000 1.355 29 I CB -0.321 37.691 38.000 0.019 0.000 1.046 29 I HN 0.466 nan 8.210 nan 0.000 0.413 30 S N 1.146 116.861 115.700 0.025 0.000 2.419 30 S HA -0.140 4.337 4.470 0.013 0.000 0.235 30 S C 1.936 176.552 174.600 0.026 0.000 1.019 30 S CA 0.929 59.142 58.200 0.022 0.000 0.982 30 S CB -0.857 62.354 63.200 0.018 0.000 0.789 30 S HN 0.442 nan 8.310 nan 0.000 0.490 31 L N -0.060 121.180 121.223 0.029 0.000 2.131 31 L HA 0.108 4.455 4.340 0.013 0.000 0.210 31 L C 1.824 178.709 176.870 0.025 0.000 1.092 31 L CA 1.126 55.981 54.840 0.026 0.000 0.759 31 L CB -0.310 41.765 42.059 0.026 0.000 0.903 31 L HN 0.346 nan 8.230 nan 0.000 0.435 32 L N -1.754 119.486 121.223 0.029 0.000 3.069 32 L HA 0.111 4.458 4.340 0.013 0.000 0.271 32 L C 1.105 177.997 176.870 0.037 0.000 1.201 32 L CA -0.374 54.485 54.840 0.033 0.000 1.015 32 L CB 0.264 42.347 42.059 0.039 0.000 1.371 32 L HN 0.026 nan 8.230 nan 0.000 0.574 33 D N 1.967 122.385 120.400 0.031 0.000 2.157 33 D HA -0.084 4.563 4.640 0.013 0.000 0.197 33 D C 1.001 177.320 176.300 0.031 0.000 0.995 33 D CA 1.527 55.544 54.000 0.028 0.000 0.860 33 D CB 0.270 41.084 40.800 0.023 0.000 1.016 33 D HN 0.288 nan 8.370 nan 0.000 0.452 34 A N -0.590 122.252 122.820 0.037 0.000 2.320 34 A HA 0.344 4.672 4.320 0.013 0.000 0.334 34 A C 0.946 178.567 177.584 0.062 0.000 1.147 34 A CA -0.396 51.667 52.037 0.043 0.000 0.820 34 A CB 1.122 20.152 19.000 0.050 0.000 1.218 34 A HN 0.195 nan 8.150 nan 0.000 0.482 35 Q N 0.940 120.783 119.800 0.071 0.000 2.118 35 Q HA -0.241 4.106 4.340 0.013 0.000 0.211 35 Q C 2.180 178.268 176.000 0.146 0.000 0.998 35 Q CA 2.643 58.519 55.803 0.122 0.000 0.872 35 Q CB -0.392 28.421 28.738 0.126 0.000 0.925 35 Q HN 0.909 nan 8.270 nan 0.000 0.414 36 S N 1.315 117.109 115.700 0.156 0.000 2.408 36 S HA -0.296 4.182 4.470 0.013 0.000 0.241 36 S C 1.100 175.747 174.600 0.078 0.000 1.080 36 S CA 0.756 59.028 58.200 0.121 0.000 1.109 36 S CB -1.033 62.226 63.200 0.099 0.000 0.966 36 S HN 0.641 nan 8.310 nan 0.000 0.449 37 A N 2.916 125.772 122.820 0.060 0.000 2.624 37 A HA 0.128 4.456 4.320 0.013 0.000 0.231 37 A C -0.474 177.129 177.584 0.032 0.000 1.034 37 A CA -0.357 51.704 52.037 0.040 0.000 0.754 37 A CB -0.087 18.933 19.000 0.032 0.000 0.953 37 A HN 0.303 nan 8.150 nan 0.000 0.509 38 P HA -0.069 nan 4.420 nan 0.000 0.219 38 P C 0.931 178.237 177.300 0.011 0.000 1.150 38 P CA 1.097 64.209 63.100 0.021 0.000 0.814 38 P CB 0.038 31.751 31.700 0.022 0.000 0.787 39 L N -1.369 119.859 121.223 0.008 0.000 2.592 39 L HA 0.200 4.547 4.340 0.013 0.000 0.227 39 L C 1.566 178.415 176.870 -0.035 0.000 1.127 39 L CA -0.187 54.653 54.840 0.001 0.000 0.884 39 L CB -0.356 41.712 42.059 0.015 0.000 1.065 39 L HN -0.163 nan 8.230 nan 0.000 0.457 40 R N 2.123 122.592 120.500 -0.051 0.000 3.268 40 R HA 0.232 4.580 4.340 0.013 0.000 0.217 40 R C -0.821 175.304 176.300 -0.291 0.000 1.568 40 R CA -0.064 55.959 56.100 -0.129 0.000 1.322 40 R CB -0.215 30.051 30.300 -0.057 0.000 1.280 40 R HN 0.081 nan 8.270 nan 0.000 0.667 41 V N 0.135 119.847 119.914 -0.337 0.000 2.823 41 V HA 0.572 4.699 4.120 0.013 0.000 0.312 41 V C -1.128 174.691 176.094 -0.458 0.000 1.072 41 V CA -1.259 60.821 62.300 -0.367 0.000 0.937 41 V CB 1.510 33.274 31.823 -0.098 0.000 1.013 41 V HN 0.278 nan 8.190 nan 0.000 0.430 42 Y N 2.087 122.408 120.300 0.034 0.000 2.335 42 Y HA 0.638 5.195 4.550 0.012 0.000 0.339 42 Y C 0.394 176.310 175.900 0.027 0.000 0.987 42 Y CA -1.012 57.091 58.100 0.005 0.000 1.140 42 Y CB 1.580 40.008 38.460 -0.054 0.000 1.173 42 Y HN 0.544 nan 8.280 nan 0.000 0.486 43 V N 3.736 123.754 119.914 0.173 0.000 2.572 43 V HA 0.008 4.135 4.120 0.013 0.000 0.291 43 V C 0.915 177.056 176.094 0.079 0.000 1.039 43 V CA 0.130 62.498 62.300 0.113 0.000 1.055 43 V CB 1.389 33.283 31.823 0.119 0.000 0.969 43 V HN 0.978 nan 8.190 nan 0.000 0.482 44 E N 3.482 123.702 120.200 0.033 0.000 2.290 44 E HA 0.202 4.560 4.350 0.013 0.000 0.199 44 E C 0.542 177.122 176.600 -0.033 0.000 0.912 44 E CA 0.162 56.538 56.400 -0.041 0.000 0.924 44 E CB 0.686 30.371 29.700 -0.026 0.000 0.901 44 E HN 0.788 nan 8.360 nan 0.000 0.487 45 E N -0.037 120.180 120.200 0.027 0.000 2.380 45 E HA 0.330 4.687 4.350 0.013 0.000 0.281 45 E C -1.733 174.909 176.600 0.071 0.000 0.999 45 E CA -0.553 55.884 56.400 0.062 0.000 0.800 45 E CB 1.588 31.286 29.700 -0.002 0.000 1.228 45 E HN 0.079 nan 8.360 nan 0.000 0.436 46 L N 3.632 124.936 121.223 0.134 0.000 2.333 46 L HA 0.529 4.876 4.340 0.013 0.000 0.280 46 L C -0.668 176.215 176.870 0.022 0.000 1.004 46 L CA -0.802 54.063 54.840 0.041 0.000 0.820 46 L CB 1.318 43.401 42.059 0.041 0.000 1.247 46 L HN 0.319 nan 8.230 nan 0.000 0.416 47 K N 2.981 123.359 120.400 -0.037 0.000 2.621 47 K HA 0.476 4.804 4.320 0.013 0.000 0.233 47 K C -2.970 173.597 176.600 -0.055 0.000 0.972 47 K CA -1.881 54.387 56.287 -0.031 0.000 0.988 47 K CB 1.797 34.281 32.500 -0.026 0.000 1.187 47 K HN 0.130 nan 8.250 nan 0.000 0.471 48 P HA 0.010 nan 4.420 nan 0.000 0.269 48 P C -0.008 177.277 177.300 -0.025 0.000 1.215 48 P CA 0.113 63.183 63.100 -0.050 0.000 0.780 48 P CB 0.622 32.308 31.700 -0.024 0.000 0.898 49 T N -1.047 113.499 114.554 -0.013 0.000 2.943 49 T HA 0.402 4.760 4.350 0.013 0.000 0.284 49 T C -1.981 172.724 174.700 0.009 0.000 1.015 49 T CA -2.227 59.872 62.100 -0.002 0.000 1.042 49 T CB 0.773 69.642 68.868 0.003 0.000 1.055 49 T HN 0.081 nan 8.240 nan 0.000 0.500 50 P HA -0.141 nan 4.420 nan 0.000 0.217 50 P C 1.290 178.599 177.300 0.015 0.000 1.148 50 P CA 1.015 64.120 63.100 0.008 0.000 0.828 50 P CB 0.048 31.750 31.700 0.004 0.000 0.783 51 E N -1.410 118.801 120.200 0.020 0.000 2.511 51 E HA 0.053 4.410 4.350 0.013 0.000 0.196 51 E C 1.443 178.070 176.600 0.046 0.000 1.066 51 E CA 0.979 57.395 56.400 0.027 0.000 0.871 51 E CB -0.901 28.814 29.700 0.025 0.000 0.863 51 E HN 0.294 nan 8.360 nan 0.000 0.520 52 G N 1.361 110.196 108.800 0.059 0.000 2.157 52 G HA2 -0.195 3.773 3.960 0.013 0.000 0.239 52 G HA3 -0.195 3.773 3.960 0.013 0.000 0.239 52 G C -0.248 174.762 174.900 0.184 0.000 0.982 52 G CA 0.188 45.352 45.100 0.107 0.000 0.650 52 G HN 0.287 nan 8.290 nan 0.000 0.527 53 D N -0.574 119.900 120.400 0.122 0.000 2.423 53 D HA 0.642 5.290 4.640 0.013 0.000 0.255 53 D C 0.065 176.356 176.300 -0.014 0.000 1.174 53 D CA -0.234 53.844 54.000 0.129 0.000 1.008 53 D CB 1.754 42.597 40.800 0.073 0.000 1.101 53 D HN 0.230 nan 8.370 nan 0.000 0.516 54 L N 0.610 121.753 121.223 -0.134 0.000 2.376 54 L HA 0.286 4.633 4.340 0.013 0.000 0.275 54 L C -0.557 176.203 176.870 -0.185 0.000 0.987 54 L CA -0.443 54.229 54.840 -0.281 0.000 0.828 54 L CB 1.617 43.275 42.059 -0.670 0.000 1.249 54 L HN 0.276 nan 8.230 nan 0.000 0.409 55 E N 5.082 125.202 120.200 -0.133 0.000 2.174 55 E HA 0.494 4.852 4.350 0.013 0.000 0.282 55 E C -1.254 175.279 176.600 -0.112 0.000 0.992 55 E CA -0.466 55.877 56.400 -0.096 0.000 0.803 55 E CB 0.945 30.610 29.700 -0.058 0.000 1.090 55 E HN 0.648 nan 8.360 nan 0.000 0.396 56 I N 6.009 126.513 120.570 -0.110 0.000 2.362 56 I HA 0.236 4.414 4.170 0.013 0.000 0.289 56 I C -0.517 175.562 176.117 -0.064 0.000 0.994 56 I CA -0.745 60.486 61.300 -0.115 0.000 1.158 56 I CB 1.106 39.009 38.000 -0.163 0.000 1.315 56 I HN 0.371 nan 8.210 nan 0.000 0.451 57 L N 7.321 128.518 121.223 -0.043 0.000 2.272 57 L HA 0.627 4.975 4.340 0.013 0.000 0.289 57 L C -0.578 176.291 176.870 -0.002 0.000 1.032 57 L CA -0.519 54.310 54.840 -0.019 0.000 0.810 57 L CB 0.908 42.959 42.059 -0.014 0.000 1.205 57 L HN 0.475 nan 8.230 nan 0.000 0.422 58 L N 3.292 124.522 121.223 0.011 0.000 2.354 58 L HA 0.521 4.869 4.340 0.013 0.000 0.264 58 L C -0.429 176.480 176.870 0.064 0.000 1.008 58 L CA -0.716 54.148 54.840 0.040 0.000 0.819 58 L CB 2.469 44.544 42.059 0.026 0.000 1.339 58 L HN 0.624 nan 8.230 nan 0.000 0.420 59 Q N 1.681 121.556 119.800 0.123 0.000 2.309 59 Q HA 0.683 5.030 4.340 0.013 0.000 0.264 59 Q C -1.171 174.960 176.000 0.219 0.000 1.008 59 Q CA -1.104 54.800 55.803 0.169 0.000 0.853 59 Q CB 2.844 31.695 28.738 0.189 0.000 1.314 59 Q HN 0.110 nan 8.270 nan 0.000 0.448 60 K N 1.954 122.468 120.400 0.189 0.000 2.513 60 K HA 0.206 4.533 4.320 0.013 0.000 0.251 60 K C -1.908 174.839 176.600 0.246 0.000 0.939 60 K CA -0.606 55.789 56.287 0.180 0.000 0.793 60 K CB 1.435 33.986 32.500 0.085 0.000 1.241 60 K HN 0.869 nan 8.250 nan 0.000 0.431 61 W N 5.835 127.207 121.300 0.120 0.000 2.368 61 W HA 0.198 4.865 4.660 0.012 0.000 0.316 61 W C -0.489 176.065 176.519 0.058 0.000 1.375 61 W CA 0.347 57.749 57.345 0.095 0.000 1.261 61 W CB 0.544 30.071 29.460 0.112 0.000 1.298 61 W HN 0.575 nan 8.180 nan 0.000 0.539 62 E N 7.081 127.079 120.200 -0.337 0.000 2.294 62 E HA 0.065 4.422 4.350 0.013 0.000 0.272 62 E C -0.355 176.015 176.600 -0.382 0.000 0.896 62 E CA -0.320 55.928 56.400 -0.252 0.000 0.802 62 E CB 0.526 30.162 29.700 -0.108 0.000 1.267 62 E HN 0.623 nan 8.360 nan 0.000 0.406 63 N N 4.436 122.959 118.700 -0.295 0.000 2.738 63 N HA -0.167 4.581 4.740 0.013 0.000 0.249 63 N C -0.880 174.408 175.510 -0.371 0.000 1.047 63 N CA 1.399 54.306 53.050 -0.239 0.000 0.707 63 N CB -0.975 37.416 38.487 -0.161 0.000 0.937 63 N HN 0.793 nan 8.380 nan 0.000 0.545 64 D N -1.582 118.469 120.400 -0.581 0.000 2.792 64 D HA -0.207 4.441 4.640 0.013 0.000 0.231 64 D C 0.116 175.824 176.300 -0.986 0.000 1.160 64 D CA 1.381 54.955 54.000 -0.711 0.000 0.697 64 D CB -0.437 40.322 40.800 -0.067 0.000 1.070 64 D HN 0.614 nan 8.370 nan 0.000 0.426 65 E N -0.888 118.609 120.200 -1.171 0.000 2.410 65 E HA 0.412 4.769 4.350 0.013 0.000 0.269 65 E C -0.505 175.742 176.600 -0.588 0.000 0.937 65 E CA -0.715 55.278 56.400 -0.678 0.000 0.793 65 E CB 2.168 31.657 29.700 -0.353 0.000 1.314 65 E HN 0.111 nan 8.360 nan 0.000 0.447 66 C N 1.924 121.103 119.300 -0.201 0.000 2.176 66 C HA 0.641 5.108 4.460 0.013 0.000 0.329 66 C C 0.195 175.170 174.990 -0.025 0.000 1.113 66 C CA -0.200 58.816 59.018 -0.004 0.000 1.562 66 C CB -1.791 25.998 27.740 0.082 0.000 2.040 66 C HN 0.571 nan 8.230 nan 0.000 0.460 67 A N 5.942 128.749 122.820 -0.022 0.000 2.304 67 A HA 0.667 4.995 4.320 0.013 0.000 0.301 67 A C -0.409 177.187 177.584 0.020 0.000 1.132 67 A CA -0.217 51.808 52.037 -0.020 0.000 0.819 67 A CB 0.586 19.562 19.000 -0.039 0.000 1.094 67 A HN 0.826 nan 8.150 nan 0.000 0.492 68 Q N 1.327 121.132 119.800 0.008 0.000 2.256 68 Q HA 0.427 4.775 4.340 0.013 0.000 0.257 68 Q C -0.834 175.171 176.000 0.008 0.000 0.936 68 Q CA -0.091 55.720 55.803 0.015 0.000 0.903 68 Q CB 1.907 30.648 28.738 0.006 0.000 1.263 68 Q HN 0.640 nan 8.270 nan 0.000 0.440 69 K N 1.707 122.114 120.400 0.011 0.000 2.378 69 K HA 0.438 4.766 4.320 0.013 0.000 0.252 69 K C -0.751 175.847 176.600 -0.003 0.000 0.931 69 K CA -0.673 55.616 56.287 0.004 0.000 0.794 69 K CB 2.610 35.115 32.500 0.008 0.000 1.181 69 K HN 0.318 nan 8.250 nan 0.000 0.425 70 K N 4.356 124.751 120.400 -0.008 0.000 2.450 70 K HA 0.390 4.718 4.320 0.013 0.000 0.257 70 K C -0.776 175.813 176.600 -0.018 0.000 0.953 70 K CA -0.579 55.698 56.287 -0.016 0.000 0.844 70 K CB 0.685 33.175 32.500 -0.016 0.000 1.103 70 K HN 0.660 nan 8.250 nan 0.000 0.429 71 I N 1.712 122.265 120.570 -0.028 0.000 2.646 71 I HA 0.546 4.724 4.170 0.013 0.000 0.299 71 I C -0.822 175.270 176.117 -0.041 0.000 1.036 71 I CA -1.110 60.174 61.300 -0.028 0.000 1.074 71 I CB 1.578 39.563 38.000 -0.024 0.000 1.258 71 I HN 0.301 nan 8.210 nan 0.000 0.430 72 I N 4.524 125.077 120.570 -0.028 0.000 2.339 72 I HA 0.548 4.726 4.170 0.013 0.000 0.290 72 I C 0.317 176.426 176.117 -0.014 0.000 0.994 72 I CA -0.714 60.568 61.300 -0.029 0.000 1.191 72 I CB 1.257 39.251 38.000 -0.010 0.000 1.343 72 I HN 0.815 nan 8.210 nan 0.000 0.458 73 A N 6.458 129.258 122.820 -0.033 0.000 2.249 73 A HA 0.530 4.857 4.320 0.013 0.000 0.314 73 A C 0.099 177.769 177.584 0.144 0.000 1.290 73 A CA -0.597 51.460 52.037 0.033 0.000 0.893 73 A CB 0.328 19.309 19.000 -0.030 0.000 1.165 73 A HN 0.740 nan 8.150 nan 0.000 0.530 74 E N 2.149 122.452 120.200 0.171 0.000 2.301 74 E HA 0.240 4.598 4.350 0.013 0.000 0.275 74 E C -0.089 176.652 176.600 0.237 0.000 1.030 74 E CA -0.627 55.882 56.400 0.181 0.000 0.852 74 E CB 1.164 30.915 29.700 0.084 0.000 1.060 74 E HN 0.734 nan 8.360 nan 0.000 0.401 75 K N 0.864 121.383 120.400 0.199 0.000 2.336 75 K HA 0.142 4.469 4.320 0.013 0.000 0.262 75 K C 0.083 176.605 176.600 -0.130 0.000 0.992 75 K CA -0.243 55.993 56.287 -0.084 0.000 0.927 75 K CB 0.546 33.019 32.500 -0.046 0.000 0.956 75 K HN 0.549 nan 8.250 nan 0.000 0.495 76 T N -1.679 112.730 114.554 -0.242 0.000 2.762 76 T HA 0.289 4.646 4.350 0.013 0.000 0.272 76 T C 0.629 175.245 174.700 -0.139 0.000 0.982 76 T CA -1.006 61.004 62.100 -0.151 0.000 1.013 76 T CB 1.193 69.973 68.868 -0.146 0.000 1.309 76 T HN 0.595 nan 8.240 nan 0.000 0.572 77 K N -0.454 119.888 120.400 -0.096 0.000 2.459 77 K HA 0.266 4.593 4.320 0.013 0.000 0.193 77 K C -0.047 176.501 176.600 -0.087 0.000 1.030 77 K CA 0.355 56.596 56.287 -0.077 0.000 1.026 77 K CB -0.256 32.214 32.500 -0.049 0.000 0.809 77 K HN 0.492 nan 8.250 nan 0.000 0.504 78 I N 3.351 123.853 120.570 -0.114 0.000 2.321 78 I HA 0.134 4.312 4.170 0.013 0.000 0.291 78 I C -2.155 173.861 176.117 -0.169 0.000 0.998 78 I CA -2.597 58.638 61.300 -0.109 0.000 1.227 78 I CB 1.292 39.241 38.000 -0.085 0.000 1.368 78 I HN -0.122 nan 8.210 nan 0.000 0.466 79 P HA 0.104 nan 4.420 nan 0.000 0.271 79 P C 0.411 177.642 177.300 -0.115 0.000 1.218 79 P CA 0.225 63.247 63.100 -0.129 0.000 0.780 79 P CB 1.362 33.034 31.700 -0.047 0.000 0.901 80 A N 0.831 123.587 122.820 -0.107 0.000 3.601 80 A HA -0.143 4.185 4.320 0.013 0.000 0.266 80 A C 0.254 177.833 177.584 -0.008 0.000 1.077 80 A CA 1.230 53.286 52.037 0.032 0.000 1.228 80 A CB -2.343 16.689 19.000 0.053 0.000 1.099 80 A HN 0.374 nan 8.150 nan 0.000 0.916 81 V N 0.698 120.458 119.914 -0.258 0.000 2.378 81 V HA 0.692 4.820 4.120 0.013 0.000 0.288 81 V C -0.478 175.373 176.094 -0.406 0.000 1.016 81 V CA -0.379 61.818 62.300 -0.173 0.000 0.840 81 V CB 1.097 32.855 31.823 -0.109 0.000 0.994 81 V HN 0.399 nan 8.190 nan 0.000 0.431 82 F N 3.046 122.991 119.950 -0.009 0.000 2.522 82 F HA 0.633 5.167 4.527 0.012 0.000 0.324 82 F C 0.153 175.946 175.800 -0.011 0.000 1.077 82 F CA -0.852 57.137 58.000 -0.018 0.000 0.944 82 F CB 1.989 40.966 39.000 -0.039 0.000 1.175 82 F HN 0.289 nan 8.300 nan 0.000 0.468 83 K N 3.074 123.564 120.400 0.151 0.000 2.274 83 K HA 0.619 4.946 4.320 0.013 0.000 0.262 83 K C -1.297 175.350 176.600 0.078 0.000 0.961 83 K CA -0.438 55.900 56.287 0.084 0.000 0.833 83 K CB 0.954 33.479 32.500 0.041 0.000 1.102 83 K HN 0.679 nan 8.250 nan 0.000 0.436 84 I N 3.935 124.540 120.570 0.059 0.000 2.281 84 I HA 0.052 4.230 4.170 0.013 0.000 0.293 84 I C -0.168 175.968 176.117 0.031 0.000 1.085 84 I CA -0.226 61.097 61.300 0.039 0.000 1.257 84 I CB 0.960 38.978 38.000 0.030 0.000 1.430 84 I HN 0.653 nan 8.210 nan 0.000 0.489 85 D N 5.925 126.341 120.400 0.027 0.000 3.134 85 D HA 0.353 5.001 4.640 0.013 0.000 0.248 85 D C 0.477 176.786 176.300 0.016 0.000 1.273 85 D CA -0.002 54.011 54.000 0.021 0.000 0.904 85 D CB 0.322 41.135 40.800 0.021 0.000 1.089 85 D HN 0.599 nan 8.370 nan 0.000 0.478 86 A N 0.197 123.026 122.820 0.015 0.000 2.257 86 A HA 0.392 4.720 4.320 0.013 0.000 0.290 86 A C 1.405 178.996 177.584 0.012 0.000 1.201 86 A CA -0.499 51.546 52.037 0.012 0.000 0.863 86 A CB 0.324 19.331 19.000 0.013 0.000 1.256 86 A HN 0.364 nan 8.150 nan 0.000 0.506 87 L N -0.126 121.103 121.223 0.010 0.000 2.046 87 L HA -0.119 4.228 4.340 0.013 0.000 0.208 87 L C 0.385 177.262 176.870 0.011 0.000 1.077 87 L CA 0.974 55.820 54.840 0.010 0.000 0.747 87 L CB -0.475 41.589 42.059 0.009 0.000 0.896 87 L HN 0.556 nan 8.230 nan 0.000 0.432 88 N N 1.154 119.862 118.700 0.013 0.000 2.462 88 N HA 0.145 4.892 4.740 0.013 0.000 0.242 88 N C -0.521 175.000 175.510 0.018 0.000 1.010 88 N CA -0.079 52.980 53.050 0.015 0.000 0.939 88 N CB 1.295 39.791 38.487 0.016 0.000 1.127 88 N HN 0.144 nan 8.380 nan 0.000 0.509 89 E N 1.567 121.778 120.200 0.018 0.000 2.360 89 E HA 0.133 4.491 4.350 0.013 0.000 0.269 89 E C -0.853 175.763 176.600 0.027 0.000 1.022 89 E CA 0.170 56.582 56.400 0.021 0.000 0.887 89 E CB 0.532 30.243 29.700 0.018 0.000 0.990 89 E HN 0.437 nan 8.360 nan 0.000 0.426 90 N N 2.139 120.859 118.700 0.033 0.000 2.242 90 N HA 0.337 5.084 4.740 0.013 0.000 0.292 90 N C -1.464 174.078 175.510 0.053 0.000 1.125 90 N CA -0.834 52.242 53.050 0.043 0.000 0.783 90 N CB 1.554 40.069 38.487 0.046 0.000 1.558 90 N HN 0.183 nan 8.380 nan 0.000 0.472 91 K N 0.726 121.164 120.400 0.063 0.000 2.207 91 K HA 0.637 4.965 4.320 0.013 0.000 0.255 91 K C -1.183 175.483 176.600 0.111 0.000 0.941 91 K CA -0.858 55.475 56.287 0.078 0.000 0.825 91 K CB 2.245 34.781 32.500 0.060 0.000 1.119 91 K HN 0.132 nan 8.250 nan 0.000 0.430 92 V N 4.146 124.145 119.914 0.141 0.000 2.417 92 V HA 0.344 4.471 4.120 0.013 0.000 0.291 92 V C -0.706 175.515 176.094 0.213 0.000 1.024 92 V CA -0.933 61.468 62.300 0.168 0.000 0.861 92 V CB 1.241 33.103 31.823 0.064 0.000 0.985 92 V HN 0.503 nan 8.190 nan 0.000 0.436 93 L N 5.622 126.979 121.223 0.224 0.000 2.325 93 L HA 0.553 4.901 4.340 0.013 0.000 0.281 93 L C -0.246 176.749 176.870 0.208 0.000 1.004 93 L CA -0.553 54.398 54.840 0.185 0.000 0.823 93 L CB 1.753 43.890 42.059 0.130 0.000 1.236 93 L HN 0.348 nan 8.230 nan 0.000 0.415 94 V N 5.016 125.038 119.914 0.180 0.000 2.368 94 V HA 0.218 4.346 4.120 0.013 0.000 0.266 94 V C 1.494 177.652 176.094 0.108 0.000 1.045 94 V CA -0.271 62.117 62.300 0.147 0.000 0.899 94 V CB 1.489 33.382 31.823 0.116 0.000 1.006 94 V HN 0.653 nan 8.190 nan 0.000 0.470 95 L N 2.238 123.527 121.223 0.111 0.000 2.068 95 L HA 0.212 4.560 4.340 0.013 0.000 0.204 95 L C 0.663 177.575 176.870 0.071 0.000 1.076 95 L CA 1.201 56.093 54.840 0.086 0.000 0.753 95 L CB 0.039 42.156 42.059 0.096 0.000 0.910 95 L HN 0.669 nan 8.230 nan 0.000 0.439 96 D N -2.232 118.209 120.400 0.069 0.000 2.685 96 D HA 0.363 5.010 4.640 0.013 0.000 0.236 96 D C -1.204 175.043 176.300 -0.089 0.000 1.233 96 D CA -0.153 53.869 54.000 0.036 0.000 0.760 96 D CB 2.104 43.000 40.800 0.159 0.000 1.410 96 D HN -0.132 nan 8.370 nan 0.000 0.439 97 T N 0.133 114.495 114.554 -0.319 0.000 2.886 97 T HA 0.406 4.763 4.350 0.013 0.000 0.330 97 T C -1.293 172.911 174.700 -0.827 0.000 1.488 97 T CA -0.471 61.218 62.100 -0.686 0.000 1.054 97 T CB 1.104 69.621 68.868 -0.585 0.000 1.348 97 T HN 0.392 nan 8.240 nan 0.000 0.489 98 D N 1.534 121.389 120.400 -0.910 0.000 2.440 98 D HA 0.127 4.775 4.640 0.013 0.000 0.216 98 D C 0.716 176.896 176.300 -0.201 0.000 1.150 98 D CA -0.156 53.575 54.000 -0.448 0.000 0.832 98 D CB -0.395 40.288 40.800 -0.196 0.000 0.992 98 D HN 0.681 nan 8.370 nan 0.000 0.502 99 Y N 0.544 120.831 120.300 -0.021 0.000 3.301 99 Y HA -0.393 4.162 4.550 0.008 0.000 0.459 99 Y C 1.826 177.779 175.900 0.089 0.000 1.135 99 Y CA 1.844 60.010 58.100 0.111 0.000 2.611 99 Y CB -1.453 37.046 38.460 0.064 0.000 0.841 99 Y HN 0.354 nan 8.280 nan 0.000 0.522 100 K N 0.992 121.485 120.400 0.154 0.000 2.355 100 K HA 0.250 4.578 4.320 0.013 0.000 0.198 100 K C 1.403 178.029 176.600 0.044 0.000 1.039 100 K CA 1.294 57.618 56.287 0.063 0.000 1.075 100 K CB 0.915 33.457 32.500 0.069 0.000 0.870 100 K HN 0.520 nan 8.250 nan 0.000 0.540 101 K N -0.486 119.987 120.400 0.122 0.000 2.606 101 K HA 0.104 4.431 4.320 0.013 0.000 0.199 101 K C -0.361 176.485 176.600 0.409 0.000 1.403 101 K CA -0.108 56.306 56.287 0.212 0.000 1.011 101 K CB 0.508 33.182 32.500 0.290 0.000 1.623 101 K HN 0.120 nan 8.250 nan 0.000 0.512 102 Y N -0.633 119.858 120.300 0.319 0.000 2.634 102 Y HA 0.727 5.284 4.550 0.012 0.000 0.340 102 Y C -1.473 174.551 175.900 0.207 0.000 1.058 102 Y CA -1.509 56.790 58.100 0.333 0.000 1.081 102 Y CB 1.317 39.869 38.460 0.152 0.000 1.295 102 Y HN -0.100 nan 8.280 nan 0.000 0.487 103 L N 2.826 124.076 121.223 0.046 0.000 2.543 103 L HA 0.541 4.889 4.340 0.013 0.000 0.265 103 L C -2.153 174.709 176.870 -0.013 0.000 0.945 103 L CA -0.650 54.037 54.840 -0.254 0.000 0.869 103 L CB 1.715 43.252 42.059 -0.870 0.000 1.294 103 L HN 0.788 nan 8.230 nan 0.000 0.405 104 L N 5.731 127.012 121.223 0.097 0.000 2.296 104 L HA 0.631 4.978 4.340 0.013 0.000 0.286 104 L C -0.782 176.193 176.870 0.174 0.000 1.023 104 L CA -0.609 54.320 54.840 0.148 0.000 0.812 104 L CB 1.352 43.556 42.059 0.242 0.000 1.223 104 L HN 0.573 nan 8.230 nan 0.000 0.421 105 F N 1.556 121.518 119.950 0.019 0.000 2.645 105 F HA 0.793 5.327 4.527 0.012 0.000 0.310 105 F C -1.097 174.735 175.800 0.053 0.000 1.102 105 F CA -1.145 56.860 58.000 0.009 0.000 0.952 105 F CB 1.154 40.116 39.000 -0.063 0.000 1.326 105 F HN 0.318 nan 8.300 nan 0.000 0.456 106 c N 2.761 121.451 118.600 0.150 0.000 2.707 106 c HA 0.774 5.352 4.570 0.013 0.000 0.313 106 c C -0.441 173.794 174.090 0.241 0.000 1.209 106 c CA -0.824 55.530 56.329 0.041 0.000 1.635 106 c CB 1.759 44.294 42.510 0.041 0.000 2.206 106 c HN 0.880 nan 8.230 nan 0.000 0.485 107 M N 2.153 121.847 119.600 0.157 0.000 2.243 107 M HA 0.421 4.909 4.480 0.013 0.000 0.324 107 M C -0.461 175.891 176.300 0.087 0.000 1.031 107 M CA 0.015 55.416 55.300 0.169 0.000 0.949 107 M CB 1.633 34.341 32.600 0.180 0.000 1.615 107 M HN 0.716 nan 8.290 nan 0.000 0.430 108 E N 2.333 122.580 120.200 0.078 0.000 2.199 108 E HA 0.324 4.681 4.350 0.013 0.000 0.269 108 E C -1.171 175.455 176.600 0.043 0.000 0.899 108 E CA -0.654 55.776 56.400 0.050 0.000 0.772 108 E CB 1.309 31.036 29.700 0.045 0.000 1.155 108 E HN 0.606 nan 8.360 nan 0.000 0.408 109 N N 1.892 120.612 118.700 0.033 0.000 2.482 109 N HA 0.095 4.843 4.740 0.013 0.000 0.242 109 N C -1.182 174.343 175.510 0.025 0.000 1.100 109 N CA -0.062 53.005 53.050 0.029 0.000 0.946 109 N CB 1.015 39.517 38.487 0.025 0.000 1.227 109 N HN 0.211 nan 8.380 nan 0.000 0.508 110 S N 1.329 117.044 115.700 0.026 0.000 2.546 110 S HA 0.306 4.784 4.470 0.013 0.000 0.290 110 S C 0.943 175.553 174.600 0.017 0.000 1.262 110 S CA -0.071 58.141 58.200 0.021 0.000 1.083 110 S CB 0.848 64.061 63.200 0.022 0.000 0.859 110 S HN 0.759 nan 8.310 nan 0.000 0.495 111 A N 2.302 125.130 122.820 0.014 0.000 1.781 111 A HA 0.455 4.782 4.320 0.013 0.000 0.180 111 A C 0.083 177.672 177.584 0.009 0.000 1.996 111 A CA -0.131 51.913 52.037 0.011 0.000 1.576 111 A CB 0.326 19.333 19.000 0.012 0.000 1.609 111 A HN 0.562 nan 8.150 nan 0.000 0.304 116 S N 1.122 116.828 115.700 0.011 0.000 2.594 116 S HA 0.670 5.148 4.470 0.013 0.000 0.322 116 S C -1.449 173.159 174.600 0.013 0.000 1.085 116 S CA -0.313 57.896 58.200 0.014 0.000 1.116 116 S CB 0.330 63.542 63.200 0.019 0.000 0.979 116 S HN 0.190 nan 8.310 nan 0.000 0.465 117 L N 5.747 126.973 121.223 0.005 0.000 2.431 117 L HA 0.739 5.086 4.340 0.013 0.000 0.266 117 L C -1.346 175.521 176.870 -0.005 0.000 0.978 117 L CA -0.461 54.380 54.840 0.001 0.000 0.822 117 L CB 2.164 44.214 42.059 -0.014 0.000 1.310 117 L HN 0.436 nan 8.230 nan 0.000 0.409 118 V N 3.524 123.436 119.914 -0.003 0.000 2.483 118 V HA 0.562 4.690 4.120 0.013 0.000 0.297 118 V C -0.671 175.385 176.094 -0.064 0.000 1.027 118 V CA -0.526 61.764 62.300 -0.018 0.000 0.855 118 V CB 1.640 33.459 31.823 -0.007 0.000 0.995 118 V HN 0.883 nan 8.190 nan 0.000 0.424 119 c N 4.365 122.934 118.600 -0.052 0.000 2.529 119 c HA 0.786 5.364 4.570 0.013 0.000 0.329 119 c C -0.210 173.835 174.090 -0.076 0.000 1.194 119 c CA -0.834 55.434 56.329 -0.100 0.000 1.779 119 c CB 1.650 44.178 42.510 0.029 0.000 2.322 119 c HN 0.896 nan 8.230 nan 0.000 0.500 120 Q N 0.050 119.613 119.800 -0.395 0.000 2.451 120 Q HA 0.547 4.895 4.340 0.013 0.000 0.281 120 Q C -1.232 174.440 176.000 -0.547 0.000 1.099 120 Q CA -0.478 55.065 55.803 -0.434 0.000 0.806 120 Q CB 2.287 30.743 28.738 -0.471 0.000 1.419 120 Q HN 0.815 nan 8.270 nan 0.000 0.427 121 C N 3.016 121.819 119.300 -0.829 0.000 2.281 121 C HA 0.630 5.098 4.460 0.013 0.000 0.323 121 C C -0.679 174.189 174.990 -0.204 0.000 1.270 121 C CA -0.377 58.247 59.018 -0.656 0.000 1.559 121 C CB -1.003 26.090 27.740 -1.079 0.000 2.239 121 C HN 0.677 nan 8.230 nan 0.000 0.488 122 L N 6.818 128.026 121.223 -0.025 0.000 2.334 122 L HA 0.838 5.185 4.340 0.013 0.000 0.275 122 L C 0.050 177.145 176.870 0.376 0.000 1.036 122 L CA -0.538 54.394 54.840 0.153 0.000 0.807 122 L CB 1.626 43.693 42.059 0.012 0.000 1.231 122 L HN 0.625 nan 8.230 nan 0.000 0.438 123 V N -0.725 119.503 119.914 0.522 0.000 2.962 123 V HA 0.540 4.668 4.120 0.013 0.000 0.313 123 V C 0.618 177.005 176.094 0.487 0.000 1.099 123 V CA -0.945 61.664 62.300 0.515 0.000 0.971 123 V CB 2.245 34.243 31.823 0.292 0.000 1.028 123 V HN 0.654 nan 8.190 nan 0.000 0.430 124 R N 1.319 121.932 120.500 0.189 0.000 2.075 124 R HA 0.089 4.437 4.340 0.013 0.000 0.232 124 R C 1.005 177.366 176.300 0.103 0.000 1.126 124 R CA 1.692 57.707 56.100 -0.141 0.000 0.963 124 R CB -0.376 29.758 30.300 -0.276 0.000 0.858 124 R HN 1.057 nan 8.270 nan 0.000 0.435 125 T N -2.215 112.403 114.554 0.106 0.000 2.883 125 T HA 0.393 4.751 4.350 0.013 0.000 0.301 125 T C -2.736 171.920 174.700 -0.073 0.000 1.158 125 T CA -1.773 60.342 62.100 0.024 0.000 1.007 125 T CB 3.003 71.864 68.868 -0.012 0.000 1.186 125 T HN -0.120 nan 8.240 nan 0.000 0.499 126 P HA 0.252 nan 4.420 nan 0.000 0.228 126 P C 0.077 177.322 177.300 -0.092 0.000 1.748 126 P CA -0.187 62.796 63.100 -0.195 0.000 0.909 126 P CB -0.242 31.261 31.700 -0.329 0.000 1.882 127 E N 0.300 120.476 120.200 -0.041 0.000 2.425 127 E HA 0.017 4.374 4.350 0.013 0.000 0.258 127 E C 1.103 177.699 176.600 -0.007 0.000 1.151 127 E CA -0.093 56.297 56.400 -0.016 0.000 0.958 127 E CB 1.079 30.784 29.700 0.009 0.000 0.968 127 E HN 0.067 nan 8.360 nan 0.000 0.451 128 V N -0.806 119.105 119.914 -0.004 0.000 3.620 128 V HA 0.064 4.192 4.120 0.013 0.000 0.286 128 V C 0.182 176.279 176.094 0.005 0.000 1.288 128 V CA 0.191 62.490 62.300 -0.001 0.000 1.178 128 V CB -0.366 31.455 31.823 -0.004 0.000 0.986 128 V HN 0.478 nan 8.190 nan 0.000 0.431 129 D N 1.416 121.823 120.400 0.012 0.000 2.264 129 D HA 0.251 4.899 4.640 0.013 0.000 0.249 129 D C 0.390 176.696 176.300 0.011 0.000 1.070 129 D CA -0.026 53.983 54.000 0.014 0.000 0.912 129 D CB 1.476 42.289 40.800 0.023 0.000 1.193 129 D HN 0.458 nan 8.370 nan 0.000 0.427 130 D N 1.766 122.167 120.400 0.002 0.000 2.559 130 D HA 0.005 4.653 4.640 0.013 0.000 0.234 130 D C 0.924 177.209 176.300 -0.024 0.000 1.226 130 D CA -0.238 53.760 54.000 -0.004 0.000 0.830 130 D CB -0.127 40.673 40.800 -0.001 0.000 1.028 130 D HN 0.672 nan 8.370 nan 0.000 0.492 131 E N 0.853 121.032 120.200 -0.036 0.000 2.077 131 E HA -0.203 4.155 4.350 0.013 0.000 0.193 131 E C 1.833 178.317 176.600 -0.192 0.000 0.989 131 E CA 1.258 57.604 56.400 -0.089 0.000 0.800 131 E CB -0.014 29.645 29.700 -0.068 0.000 0.746 131 E HN 0.250 nan 8.360 nan 0.000 0.452 132 A N 1.118 123.838 122.820 -0.167 0.000 1.933 132 A HA -0.114 4.214 4.320 0.013 0.000 0.218 132 A C 2.232 179.760 177.584 -0.094 0.000 1.175 132 A CA 1.110 53.010 52.037 -0.228 0.000 0.628 132 A CB -0.619 18.373 19.000 -0.013 0.000 0.814 132 A HN 0.338 nan 8.150 nan 0.000 0.444 133 L N -0.645 120.565 121.223 -0.023 0.000 2.083 133 L HA -0.161 4.187 4.340 0.013 0.000 0.209 133 L C 2.637 179.548 176.870 0.068 0.000 1.083 133 L CA 1.202 56.074 54.840 0.054 0.000 0.752 133 L CB -0.489 41.597 42.059 0.045 0.000 0.899 133 L HN 0.388 nan 8.230 nan 0.000 0.433 134 E N 0.388 120.586 120.200 -0.004 0.000 2.072 134 E HA -0.167 4.191 4.350 0.013 0.000 0.190 134 E C 2.148 178.731 176.600 -0.028 0.000 0.982 134 E CA 0.933 57.323 56.400 -0.017 0.000 0.803 134 E CB -0.009 29.669 29.700 -0.037 0.000 0.755 134 E HN 0.474 nan 8.360 nan 0.000 0.453 135 K N 0.138 120.487 120.400 -0.085 0.000 2.097 135 K HA -0.122 4.205 4.320 0.013 0.000 0.206 135 K C 2.079 178.698 176.600 0.031 0.000 1.049 135 K CA 0.833 57.068 56.287 -0.087 0.000 0.933 135 K CB -0.264 32.068 32.500 -0.279 0.000 0.717 135 K HN 0.031 nan 8.250 nan 0.000 0.442 136 F N 2.699 122.589 119.950 -0.100 0.000 2.102 136 F HA -0.203 4.331 4.527 0.012 0.000 0.298 136 F C 1.668 177.437 175.800 -0.052 0.000 1.105 136 F CA 1.564 59.530 58.000 -0.056 0.000 1.239 136 F CB -0.440 38.533 39.000 -0.044 0.000 0.991 136 F HN 0.014 nan 8.300 nan 0.000 0.474 137 D N -0.077 120.308 120.400 -0.026 0.000 2.116 137 D HA -0.246 4.402 4.640 0.013 0.000 0.193 137 D C 2.299 178.522 176.300 -0.128 0.000 0.998 137 D CA 1.894 55.821 54.000 -0.122 0.000 0.836 137 D CB -0.179 40.599 40.800 -0.038 0.000 0.951 137 D HN 0.291 nan 8.370 nan 0.000 0.449 138 K N -0.061 120.295 120.400 -0.074 0.000 2.025 138 K HA -0.073 4.254 4.320 0.013 0.000 0.207 138 K C 1.980 178.535 176.600 -0.075 0.000 1.049 138 K CA 1.276 57.526 56.287 -0.062 0.000 0.933 138 K CB -0.146 32.332 32.500 -0.037 0.000 0.714 138 K HN 0.093 nan 8.250 nan 0.000 0.438 139 A N 1.034 123.812 122.820 -0.070 0.000 2.019 139 A HA -0.058 4.269 4.320 0.013 0.000 0.219 139 A C 1.875 179.375 177.584 -0.140 0.000 1.164 139 A CA 1.068 53.063 52.037 -0.069 0.000 0.644 139 A CB -0.397 18.595 19.000 -0.013 0.000 0.805 139 A HN 0.361 nan 8.150 nan 0.000 0.449 140 L N -0.233 120.845 121.223 -0.243 0.000 2.592 140 L HA -0.024 4.323 4.340 0.013 0.000 0.227 140 L C 2.333 179.088 176.870 -0.191 0.000 1.127 140 L CA 0.727 55.400 54.840 -0.278 0.000 0.884 140 L CB -0.275 41.502 42.059 -0.470 0.000 1.065 140 L HN 0.579 nan 8.230 nan 0.000 0.457 141 K N 1.202 121.517 120.400 -0.143 0.000 2.103 141 K HA -0.144 4.184 4.320 0.013 0.000 0.207 141 K C 1.793 178.339 176.600 -0.090 0.000 1.048 141 K CA 1.595 57.820 56.287 -0.105 0.000 0.930 141 K CB -0.218 32.235 32.500 -0.078 0.000 0.716 141 K HN 0.188 nan 8.250 nan 0.000 0.444 142 A N 1.428 124.198 122.820 -0.083 0.000 2.167 142 A HA 0.210 4.538 4.320 0.013 0.000 0.214 142 A C 0.923 178.461 177.584 -0.077 0.000 1.151 142 A CA 0.080 52.076 52.037 -0.068 0.000 0.735 142 A CB -0.184 18.785 19.000 -0.053 0.000 0.802 142 A HN 0.229 nan 8.150 nan 0.000 0.467 143 L N 0.099 121.260 121.223 -0.103 0.000 2.334 143 L HA 0.394 4.742 4.340 0.013 0.000 0.272 143 L C -2.288 174.498 176.870 -0.141 0.000 1.020 143 L CA -2.209 52.565 54.840 -0.111 0.000 0.812 143 L CB 1.558 43.545 42.059 -0.119 0.000 1.264 143 L HN -0.029 nan 8.230 nan 0.000 0.439 144 P HA 0.216 nan 4.420 nan 0.000 0.232 144 P C -0.888 176.196 177.300 -0.360 0.000 1.814 144 P CA -0.280 62.679 63.100 -0.235 0.000 1.085 144 P CB 0.397 31.991 31.700 -0.176 0.000 1.901 145 M N 2.346 121.752 119.600 -0.323 0.000 2.216 145 M HA 0.193 4.681 4.480 0.013 0.000 0.356 145 M C 1.039 177.128 176.300 -0.352 0.000 1.205 145 M CA -0.151 54.977 55.300 -0.287 0.000 1.122 145 M CB 0.591 33.077 32.600 -0.191 0.000 1.571 145 M HN 0.306 nan 8.290 nan 0.000 0.464 146 H N 1.862 120.911 119.070 -0.035 0.000 2.755 146 H HA 0.473 5.037 4.556 0.013 0.000 0.273 146 H C -0.437 174.876 175.328 -0.025 0.000 1.055 146 H CA 0.162 56.193 56.048 -0.028 0.000 1.191 146 H CB 1.386 31.136 29.762 -0.020 0.000 1.536 146 H HN 0.552 nan 8.280 nan 0.000 0.529 147 I N 0.664 121.271 120.570 0.063 0.000 2.644 147 I HA 0.350 4.527 4.170 0.013 0.000 0.291 147 I C -1.267 174.854 176.117 0.007 0.000 1.180 147 I CA -0.884 60.436 61.300 0.034 0.000 1.040 147 I CB 2.254 40.276 38.000 0.038 0.000 1.255 147 I HN -0.101 nan 8.210 nan 0.000 0.422 148 R N 6.583 127.081 120.500 -0.003 0.000 2.575 148 R HA 0.737 5.085 4.340 0.013 0.000 0.293 148 R C -2.278 174.006 176.300 -0.027 0.000 0.983 148 R CA -0.494 55.605 56.100 -0.001 0.000 0.887 148 R CB 1.541 31.832 30.300 -0.016 0.000 1.184 148 R HN 0.553 nan 8.270 nan 0.000 0.445 149 L N 2.035 123.232 121.223 -0.043 0.000 2.365 149 L HA 0.557 4.905 4.340 0.013 0.000 0.273 149 L C -0.735 175.965 176.870 -0.283 0.000 1.000 149 L CA -0.220 54.504 54.840 -0.193 0.000 0.819 149 L CB 2.395 44.307 42.059 -0.244 0.000 1.284 149 L HN 0.617 nan 8.230 nan 0.000 0.418 150 S N 2.273 117.731 115.700 -0.404 0.000 2.594 150 S HA 0.703 5.180 4.470 0.013 0.000 0.296 150 S C -0.933 173.368 174.600 -0.499 0.000 1.124 150 S CA -0.411 57.589 58.200 -0.333 0.000 1.011 150 S CB 0.576 63.701 63.200 -0.125 0.000 1.016 150 S HN 0.230 nan 8.310 nan 0.000 0.485 151 F N 2.824 122.789 119.950 0.025 0.000 2.385 151 F HA 0.401 4.936 4.527 0.012 0.000 0.336 151 F C 0.900 176.698 175.800 -0.003 0.000 1.100 151 F CA -1.074 56.934 58.000 0.013 0.000 1.116 151 F CB 0.692 39.702 39.000 0.016 0.000 1.166 151 F HN 0.468 nan 8.300 nan 0.000 0.511 152 N N 4.416 123.212 118.700 0.160 0.000 2.521 152 N HA 0.272 5.019 4.740 0.013 0.000 0.236 152 N C -2.837 172.753 175.510 0.133 0.000 1.067 152 N CA -2.019 51.084 53.050 0.089 0.000 0.939 152 N CB 0.108 38.625 38.487 0.049 0.000 1.201 152 N HN 0.128 nan 8.380 nan 0.000 0.511 153 P HA -0.011 nan 4.420 nan 0.000 0.269 153 P C -0.332 176.961 177.300 -0.013 0.000 1.200 153 P CA 0.238 63.373 63.100 0.059 0.000 0.779 153 P CB 0.339 32.029 31.700 -0.017 0.000 0.841 154 T N 0.000 114.484 114.554 -0.116 0.000 3.816 154 T HA 0.000 4.358 4.350 0.013 0.000 0.228 154 T CA 0.000 62.007 62.100 -0.156 0.000 1.349 154 T CB 0.000 68.666 68.868 -0.336 0.000 0.612 154 T HN 0.000 nan 8.240 nan 0.000 0.658