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 1keo_1_A DATA FIRST_RESID 3 DATA SEQUENCE EKTcDLVGEK GKESEKELAL LKRLTPLFQK SFESTVGQSP DMYSYVFRVc DATA SEQUENCE REAGQHSSGA GLVQIQKSNG KETVVGRFNE TQIFQGSNWI MLIYKGGDEY DATA SEQUENCE DNHcGREQRR AVVMIScNRH TLADNFNPVS EERGKVQDcF YLFEMDSSLA DATA SEQUENCE cS 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.586 176.600 -0.023 0.000 1.382 3 E CA 0.000 56.388 56.400 -0.020 0.000 0.976 3 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 4 K N 0.679 121.065 120.400 -0.025 0.000 2.098 4 K HA 0.487 4.807 4.320 -0.000 0.000 0.257 4 K C -0.058 176.482 176.600 -0.101 0.000 0.999 4 K CA -0.002 56.282 56.287 -0.004 0.000 0.924 4 K CB 1.596 34.148 32.500 0.087 0.000 1.028 4 K HN 0.680 nan 8.250 nan 0.000 0.466 5 T N -3.042 111.466 114.554 -0.077 0.000 2.590 5 T HA 0.260 4.610 4.350 -0.000 0.000 0.282 5 T C -0.005 174.655 174.700 -0.067 0.000 0.989 5 T CA -0.790 61.161 62.100 -0.249 0.000 1.091 5 T CB 0.304 69.055 68.868 -0.194 0.000 1.460 5 T HN 0.569 nan 8.240 nan 0.000 0.499 6 c N 1.990 120.525 118.600 -0.108 0.000 2.662 6 c HA 0.477 5.047 4.570 -0.000 0.000 0.420 6 c C -0.111 174.045 174.090 0.111 0.000 1.314 6 c CA -0.048 56.344 56.329 0.104 0.000 1.963 6 c CB -0.955 41.611 42.510 0.093 0.000 2.686 6 c HN 0.673 nan 8.230 nan 0.000 0.609 7 D N 3.007 123.483 120.400 0.127 0.000 2.381 7 D HA 0.348 4.988 4.640 -0.000 0.000 0.235 7 D C -0.134 176.203 176.300 0.063 0.000 1.068 7 D CA -0.335 53.707 54.000 0.069 0.000 0.832 7 D CB 1.299 42.121 40.800 0.038 0.000 1.101 7 D HN 0.187 nan 8.370 nan 0.000 0.515 8 L N 1.637 122.889 121.223 0.049 0.000 2.483 8 L HA 0.047 4.387 4.340 -0.000 0.000 0.275 8 L C 0.339 177.228 176.870 0.032 0.000 1.220 8 L CA -0.038 54.824 54.840 0.037 0.000 0.833 8 L CB 0.579 42.652 42.059 0.023 0.000 1.102 8 L HN 0.161 nan 8.230 nan 0.000 0.490 9 V N 2.829 122.762 119.914 0.031 0.000 2.389 9 V HA 0.716 4.836 4.120 -0.000 0.000 0.264 9 V C 0.647 176.764 176.094 0.038 0.000 1.049 9 V CA 0.594 62.917 62.300 0.038 0.000 0.932 9 V CB 0.050 31.905 31.823 0.054 0.000 1.011 9 V HN 1.000 nan 8.190 nan 0.000 0.475 10 G N 4.068 112.888 108.800 0.033 0.000 2.356 10 G HA2 0.118 4.078 3.960 -0.000 0.000 0.300 10 G HA3 0.118 4.078 3.960 -0.000 0.000 0.300 10 G C -1.030 173.885 174.900 0.025 0.000 1.331 10 G CA -0.882 44.238 45.100 0.032 0.000 0.905 10 G HN 0.529 nan 8.290 nan 0.000 0.587 11 E N 0.834 121.048 120.200 0.023 0.000 2.328 11 E HA 0.145 4.494 4.350 -0.000 0.000 0.265 11 E C 0.286 176.896 176.600 0.017 0.000 1.057 11 E CA -0.181 56.230 56.400 0.018 0.000 0.916 11 E CB 0.215 29.926 29.700 0.018 0.000 0.993 11 E HN 0.324 nan 8.360 nan 0.000 0.446 12 K N 2.851 123.260 120.400 0.014 0.000 2.323 12 K HA -0.154 4.166 4.320 -0.000 0.000 0.262 12 K C 0.767 177.375 176.600 0.014 0.000 1.238 12 K CA 0.892 57.187 56.287 0.013 0.000 1.249 12 K CB -0.147 32.359 32.500 0.010 0.000 0.805 12 K HN 0.909 nan 8.250 nan 0.000 0.489 13 G N 2.824 111.633 108.800 0.015 0.000 2.436 13 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.204 13 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.204 13 G C 0.847 175.757 174.900 0.016 0.000 1.026 13 G CA 0.015 45.124 45.100 0.015 0.000 0.658 13 G HN 0.528 nan 8.290 nan 0.000 0.499 14 K N 2.009 122.420 120.400 0.018 0.000 2.515 14 K HA 0.017 4.337 4.320 -0.000 0.000 0.196 14 K C 0.796 177.410 176.600 0.023 0.000 1.038 14 K CA 0.809 57.108 56.287 0.020 0.000 0.967 14 K CB -0.184 32.330 32.500 0.022 0.000 0.780 14 K HN 0.717 nan 8.250 nan 0.000 0.483 15 E N 1.485 121.698 120.200 0.021 0.000 2.614 15 E HA -0.056 4.293 4.350 -0.000 0.000 0.245 15 E C -0.623 175.988 176.600 0.020 0.000 1.039 15 E CA 0.032 56.445 56.400 0.021 0.000 0.948 15 E CB 0.459 30.171 29.700 0.020 0.000 0.937 15 E HN -0.092 nan 8.360 nan 0.000 0.498 16 S N 2.223 117.936 115.700 0.022 0.000 2.573 16 S HA -0.099 4.371 4.470 -0.000 0.000 0.297 16 S C 1.064 175.674 174.600 0.016 0.000 1.280 16 S CA -0.129 58.084 58.200 0.022 0.000 1.061 16 S CB 0.531 63.749 63.200 0.029 0.000 0.812 16 S HN 0.585 nan 8.310 nan 0.000 0.500 17 E N 3.417 123.627 120.200 0.015 0.000 2.110 17 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 17 E C 1.903 178.509 176.600 0.010 0.000 0.988 17 E CA 1.461 57.868 56.400 0.012 0.000 0.804 17 E CB -0.057 29.649 29.700 0.010 0.000 0.745 17 E HN 0.688 nan 8.360 nan 0.000 0.458 18 K N 0.624 121.031 120.400 0.011 0.000 1.987 18 K HA -0.238 4.081 4.320 -0.000 0.000 0.216 18 K C 1.923 178.525 176.600 0.002 0.000 1.051 18 K CA 1.940 58.233 56.287 0.009 0.000 0.942 18 K CB -0.135 32.376 32.500 0.019 0.000 0.722 18 K HN 0.108 nan 8.250 nan 0.000 0.444 19 E N 0.663 120.862 120.200 -0.003 0.000 2.070 19 E HA -0.239 4.111 4.350 -0.000 0.000 0.197 19 E C 2.182 178.779 176.600 -0.005 0.000 1.004 19 E CA 1.672 58.058 56.400 -0.024 0.000 0.805 19 E CB -0.272 29.401 29.700 -0.045 0.000 0.744 19 E HN 0.348 nan 8.360 nan 0.000 0.451 20 L N 0.580 121.807 121.223 0.007 0.000 2.129 20 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 20 L C 2.562 179.442 176.870 0.018 0.000 1.087 20 L CA 0.960 55.812 54.840 0.020 0.000 0.757 20 L CB -0.516 41.556 42.059 0.020 0.000 0.896 20 L HN 0.164 nan 8.230 nan 0.000 0.434 21 A N -0.307 122.517 122.820 0.007 0.000 1.898 21 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 21 A C 2.121 179.704 177.584 -0.001 0.000 1.181 21 A CA 1.231 53.269 52.037 0.000 0.000 0.620 21 A CB -0.465 18.532 19.000 -0.004 0.000 0.819 21 A HN 0.227 nan 8.150 nan 0.000 0.442 22 L N -0.376 120.847 121.223 0.000 0.000 2.017 22 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 22 L C 2.434 179.317 176.870 0.022 0.000 1.073 22 L CA 1.232 56.074 54.840 0.003 0.000 0.745 22 L CB -1.106 40.952 42.059 -0.003 0.000 0.894 22 L HN 0.343 nan 8.230 nan 0.000 0.432 23 L N -0.034 121.214 121.223 0.042 0.000 2.013 23 L HA -0.289 4.051 4.340 -0.000 0.000 0.212 23 L C 2.572 179.496 176.870 0.090 0.000 1.073 23 L CA 2.069 56.970 54.840 0.102 0.000 0.753 23 L CB -0.687 41.435 42.059 0.106 0.000 0.890 23 L HN 0.374 nan 8.230 nan 0.000 0.432 24 K N -0.153 120.266 120.400 0.032 0.000 2.097 24 K HA -0.224 4.096 4.320 -0.000 0.000 0.206 24 K C 2.186 178.727 176.600 -0.098 0.000 1.049 24 K CA 1.308 57.578 56.287 -0.029 0.000 0.933 24 K CB -0.182 32.308 32.500 -0.017 0.000 0.717 24 K HN 0.080 nan 8.250 nan 0.000 0.442 25 R N -0.379 120.086 120.500 -0.059 0.000 2.159 25 R HA -0.064 4.275 4.340 -0.000 0.000 0.237 25 R C 1.373 177.614 176.300 -0.099 0.000 1.131 25 R CA 1.078 57.138 56.100 -0.066 0.000 0.982 25 R CB -0.064 30.216 30.300 -0.032 0.000 0.868 25 R HN 0.152 nan 8.270 nan 0.000 0.453 26 L N 0.137 121.297 121.223 -0.104 0.000 2.509 26 L HA -0.005 4.334 4.340 -0.000 0.000 0.222 26 L C 2.155 178.771 176.870 -0.422 0.000 1.123 26 L CA 1.412 56.183 54.840 -0.115 0.000 0.856 26 L CB -0.572 41.524 42.059 0.062 0.000 0.985 26 L HN 0.310 nan 8.230 nan 0.000 0.456 27 T N -2.026 112.044 114.554 -0.807 0.000 2.680 27 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 27 T C -0.313 173.891 174.700 -0.827 0.000 1.033 27 T CA 1.377 62.557 62.100 -1.534 0.000 1.152 27 T CB -1.855 66.499 68.868 -0.856 0.000 0.859 27 T HN 0.190 nan 8.240 nan 0.000 0.452 28 P HA 0.058 nan 4.420 nan 0.000 0.221 28 P C 1.435 178.680 177.300 -0.092 0.000 1.145 28 P CA 0.804 63.793 63.100 -0.186 0.000 0.795 28 P CB -0.328 31.307 31.700 -0.107 0.000 0.775 29 L N -3.418 117.768 121.223 -0.060 0.000 2.446 29 L HA 0.017 4.357 4.340 -0.000 0.000 0.219 29 L C 2.068 179.055 176.870 0.196 0.000 1.116 29 L CA 0.257 55.167 54.840 0.117 0.000 0.844 29 L CB -0.828 41.349 42.059 0.196 0.000 0.970 29 L HN -0.116 nan 8.230 nan 0.000 0.457 30 F N 1.989 121.909 119.950 -0.050 0.000 2.082 30 F HA -0.318 4.209 4.527 -0.000 0.000 0.298 30 F C 2.816 178.536 175.800 -0.133 0.000 1.091 30 F CA 1.582 59.519 58.000 -0.106 0.000 1.230 30 F CB -1.120 37.819 39.000 -0.101 0.000 0.983 30 F HN 0.370 nan 8.300 nan 0.000 0.485 31 Q N 1.042 120.896 119.800 0.091 0.000 2.435 31 Q HA -0.046 4.294 4.340 -0.000 0.000 0.207 31 Q C 0.370 176.310 176.000 -0.101 0.000 0.956 31 Q CA 0.526 56.316 55.803 -0.022 0.000 0.917 31 Q CB -0.432 28.293 28.738 -0.021 0.000 0.997 31 Q HN 0.335 nan 8.270 nan 0.000 0.497 32 K N 1.010 121.334 120.400 -0.125 0.000 2.138 32 K HA 0.382 4.702 4.320 -0.000 0.000 0.251 32 K C -0.488 175.833 176.600 -0.465 0.000 1.015 32 K CA -0.178 55.917 56.287 -0.320 0.000 0.917 32 K CB 0.965 33.236 32.500 -0.381 0.000 1.021 32 K HN -0.031 nan 8.250 nan 0.000 0.485 33 S N 1.132 116.415 115.700 -0.695 0.000 2.571 33 S HA 0.593 5.063 4.470 -0.000 0.000 0.284 33 S C -1.637 172.492 174.600 -0.785 0.000 1.128 33 S CA -0.799 57.065 58.200 -0.560 0.000 0.970 33 S CB 0.356 63.386 63.200 -0.283 0.000 1.039 33 S HN 0.377 nan 8.310 nan 0.000 0.485 34 F N 2.577 122.401 119.950 -0.211 0.000 2.495 34 F HA 0.637 5.164 4.527 -0.000 0.000 0.327 34 F C 0.436 176.153 175.800 -0.139 0.000 1.103 34 F CA -0.647 57.222 58.000 -0.218 0.000 0.949 34 F CB 1.627 40.334 39.000 -0.489 0.000 1.142 34 F HN 0.475 nan 8.300 nan 0.000 0.457 35 E N 1.330 121.693 120.200 0.271 0.000 2.343 35 E HA 0.635 4.985 4.350 -0.000 0.000 0.270 35 E C -1.714 175.210 176.600 0.539 0.000 0.895 35 E CA -0.513 56.111 56.400 0.372 0.000 0.767 35 E CB 2.471 32.297 29.700 0.211 0.000 1.248 35 E HN 0.582 nan 8.360 nan 0.000 0.440 36 S N 1.263 117.287 115.700 0.540 0.000 2.543 36 S HA 0.469 4.939 4.470 -0.000 0.000 0.271 36 S C -1.586 173.244 174.600 0.382 0.000 1.148 36 S CA -0.432 58.028 58.200 0.433 0.000 0.914 36 S CB 1.616 65.047 63.200 0.386 0.000 1.096 36 S HN 0.390 nan 8.310 nan 0.000 0.471 37 T N 3.794 118.508 114.554 0.267 0.000 2.792 37 T HA 0.693 5.043 4.350 -0.000 0.000 0.280 37 T C -0.187 174.634 174.700 0.202 0.000 0.990 37 T CA -0.501 61.731 62.100 0.219 0.000 0.960 37 T CB 1.181 70.139 68.868 0.150 0.000 0.939 37 T HN 0.956 nan 8.240 nan 0.000 0.439 38 V N 0.049 120.098 119.914 0.226 0.000 3.126 38 V HA 1.075 5.195 4.120 -0.000 0.000 0.314 38 V C 0.337 176.538 176.094 0.180 0.000 1.138 38 V CA -0.279 62.135 62.300 0.190 0.000 1.034 38 V CB 0.970 32.922 31.823 0.215 0.000 1.075 38 V HN 1.344 nan 8.190 nan 0.000 0.442 39 G N 1.523 110.405 108.800 0.136 0.000 2.829 39 G HA2 0.056 4.016 3.960 -0.000 0.000 0.628 39 G HA3 0.056 4.016 3.960 -0.000 0.000 0.628 39 G C -0.728 174.231 174.900 0.097 0.000 1.412 39 G CA 0.112 45.288 45.100 0.127 0.000 0.864 39 G HN 1.807 nan 8.290 nan 0.000 0.544 40 Q N -1.004 118.844 119.800 0.081 0.000 2.387 40 Q HA 0.779 5.119 4.340 -0.000 0.000 0.273 40 Q C 0.020 176.049 176.000 0.050 0.000 1.089 40 Q CA -0.588 55.249 55.803 0.057 0.000 0.824 40 Q CB 1.715 30.478 28.738 0.042 0.000 1.367 40 Q HN 0.715 nan 8.270 nan 0.000 0.443 41 S N 2.381 118.101 115.700 0.032 0.000 2.558 41 S HA 0.060 4.530 4.470 -0.000 0.000 0.288 41 S C -1.524 173.086 174.600 0.017 0.000 1.318 41 S CA -0.700 57.510 58.200 0.017 0.000 1.056 41 S CB 0.206 63.412 63.200 0.010 0.000 0.853 41 S HN 0.664 nan 8.310 nan 0.000 0.505 42 P HA 0.135 nan 4.420 nan 0.000 0.249 42 P C -0.351 176.936 177.300 -0.022 0.000 1.229 42 P CA 0.367 63.461 63.100 -0.009 0.000 0.788 42 P CB 0.141 31.835 31.700 -0.009 0.000 1.072 43 D N 0.056 120.469 120.400 0.021 0.000 2.706 43 D HA 0.123 4.763 4.640 -0.000 0.000 0.236 43 D C 0.295 176.661 176.300 0.111 0.000 1.231 43 D CA 0.001 54.041 54.000 0.066 0.000 0.828 43 D CB -0.022 40.873 40.800 0.159 0.000 1.015 43 D HN 0.263 nan 8.370 nan 0.000 0.484 44 M N 0.758 120.355 119.600 -0.004 0.000 2.211 44 M HA 0.180 4.660 4.480 -0.000 0.000 0.356 44 M C -1.113 175.139 176.300 -0.080 0.000 1.216 44 M CA -0.017 55.311 55.300 0.047 0.000 1.134 44 M CB 0.642 33.253 32.600 0.019 0.000 1.564 44 M HN -0.086 nan 8.290 nan 0.000 0.463 45 Y N 1.227 121.529 120.300 0.004 0.000 2.524 45 Y HA 0.513 5.062 4.550 -0.000 0.000 0.344 45 Y C -0.122 175.727 175.900 -0.085 0.000 1.012 45 Y CA -0.689 57.370 58.100 -0.068 0.000 1.068 45 Y CB 2.298 40.689 38.460 -0.115 0.000 1.249 45 Y HN 0.542 nan 8.280 nan 0.000 0.468 46 S N 1.398 117.087 115.700 -0.018 0.000 2.526 46 S HA 0.685 5.154 4.470 -0.000 0.000 0.293 46 S C -1.922 172.628 174.600 -0.083 0.000 1.092 46 S CA -0.479 57.736 58.200 0.025 0.000 0.980 46 S CB 0.448 63.686 63.200 0.064 0.000 1.048 46 S HN 0.474 nan 8.310 nan 0.000 0.483 47 Y N 2.108 122.594 120.300 0.310 0.000 2.364 47 Y HA 0.593 5.143 4.550 -0.000 0.000 0.340 47 Y C -0.230 175.862 175.900 0.319 0.000 0.975 47 Y CA -0.818 57.485 58.100 0.339 0.000 1.089 47 Y CB 1.844 40.582 38.460 0.464 0.000 1.192 47 Y HN 0.341 nan 8.280 nan 0.000 0.454 48 V N 4.972 125.094 119.914 0.347 0.000 2.448 48 V HA 0.383 4.503 4.120 -0.000 0.000 0.295 48 V C -1.105 175.109 176.094 0.200 0.000 1.025 48 V CA -0.898 61.532 62.300 0.217 0.000 0.859 48 V CB 1.547 33.446 31.823 0.127 0.000 0.988 48 V HN 0.561 nan 8.190 nan 0.000 0.431 49 F N 5.884 125.759 119.950 -0.124 0.000 2.540 49 F HA 0.795 5.322 4.527 -0.000 0.000 0.317 49 F C -0.254 175.542 175.800 -0.008 0.000 1.104 49 F CA -0.792 57.107 58.000 -0.168 0.000 0.913 49 F CB 1.508 40.144 39.000 -0.607 0.000 1.170 49 F HN 0.386 nan 8.300 nan 0.000 0.450 50 R N 4.028 124.151 120.500 -0.627 0.000 2.771 50 R HA 0.624 4.963 4.340 -0.000 0.000 0.274 50 R C -1.799 174.072 176.300 -0.715 0.000 0.987 50 R CA -1.263 54.483 56.100 -0.591 0.000 0.908 50 R CB 2.433 32.559 30.300 -0.289 0.000 1.213 50 R HN 0.454 nan 8.270 nan 0.000 0.468 51 V N 1.947 121.573 119.914 -0.480 0.000 2.334 51 V HA 0.069 4.189 4.120 -0.000 0.000 0.267 51 V C 0.400 176.255 176.094 -0.399 0.000 1.040 51 V CA -0.415 61.747 62.300 -0.231 0.000 0.866 51 V CB 0.650 32.501 31.823 0.046 0.000 1.019 51 V HN 1.041 nan 8.190 nan 0.000 0.468 52 c N 4.584 122.926 118.600 -0.430 0.000 4.397 52 c HA -0.123 4.447 4.570 -0.000 0.000 0.291 52 c C 0.847 174.122 174.090 -1.359 0.000 1.408 52 c CA 0.364 56.132 56.329 -0.934 0.000 1.971 52 c CB -2.568 39.319 42.510 -1.038 0.000 1.258 52 c HN 0.872 nan 8.230 nan 0.000 0.795 53 R N 0.004 119.822 120.500 -1.136 0.000 2.855 53 R HA 0.634 4.974 4.340 -0.000 0.000 0.266 53 R C -0.339 175.682 176.300 -0.465 0.000 1.034 53 R CA -0.935 54.671 56.100 -0.825 0.000 0.944 53 R CB 0.512 30.542 30.300 -0.450 0.000 1.219 53 R HN 0.300 nan 8.270 nan 0.000 0.474 54 E N 0.512 120.626 120.200 -0.144 0.000 2.324 54 E HA 0.284 4.634 4.350 -0.000 0.000 0.271 54 E C 0.022 176.618 176.600 -0.007 0.000 1.028 54 E CA 0.330 56.776 56.400 0.076 0.000 0.890 54 E CB 1.044 30.776 29.700 0.052 0.000 1.004 54 E HN 0.612 nan 8.360 nan 0.000 0.431 55 A N 3.786 126.627 122.820 0.035 0.000 2.167 55 A HA 0.355 4.675 4.320 -0.000 0.000 0.208 55 A C 1.068 178.671 177.584 0.031 0.000 1.198 55 A CA 0.534 52.581 52.037 0.017 0.000 0.863 55 A CB 0.042 19.076 19.000 0.057 0.000 0.904 55 A HN 0.593 nan 8.150 nan 0.000 0.484 56 G N -1.228 107.594 108.800 0.037 0.000 2.477 56 G HA2 0.437 4.397 3.960 -0.000 0.000 0.304 56 G HA3 0.437 4.397 3.960 -0.000 0.000 0.304 56 G C 0.206 175.114 174.900 0.014 0.000 1.175 56 G CA -0.188 44.939 45.100 0.045 0.000 0.907 56 G HN 0.332 nan 8.290 nan 0.000 0.509 57 Q N -0.909 118.902 119.800 0.019 0.000 2.134 57 Q HA 0.083 4.422 4.340 -0.000 0.000 0.195 57 Q C 1.786 177.644 176.000 -0.236 0.000 0.958 57 Q CA 0.888 56.619 55.803 -0.120 0.000 0.840 57 Q CB 0.175 28.812 28.738 -0.167 0.000 0.918 57 Q HN 0.714 nan 8.270 nan 0.000 0.467 58 H N 0.730 119.796 119.070 -0.007 0.000 2.292 58 H HA 0.161 4.717 4.556 -0.000 0.000 0.325 58 H C 0.835 176.155 175.328 -0.014 0.000 1.119 58 H CA 0.766 56.808 56.048 -0.010 0.000 1.617 58 H CB -0.405 29.352 29.762 -0.008 0.000 1.502 58 H HN 0.165 nan 8.280 nan 0.000 0.615 59 S N 1.806 117.590 115.700 0.140 0.000 2.561 59 S HA 0.057 4.527 4.470 -0.000 0.000 0.294 59 S C 0.314 174.922 174.600 0.013 0.000 1.294 59 S CA -0.330 57.901 58.200 0.050 0.000 1.055 59 S CB 0.886 64.106 63.200 0.034 0.000 0.819 59 S HN 0.211 nan 8.310 nan 0.000 0.503 60 S N 1.112 116.800 115.700 -0.020 0.000 2.578 60 S HA 0.761 5.231 4.470 -0.000 0.000 0.301 60 S C 1.125 175.659 174.600 -0.110 0.000 1.091 60 S CA -0.030 58.143 58.200 -0.046 0.000 1.032 60 S CB 1.295 64.468 63.200 -0.045 0.000 1.064 60 S HN 1.761 nan 8.310 nan 0.000 0.508 61 G N 0.759 109.465 108.800 -0.158 0.000 2.159 61 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.256 61 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.256 61 G C 0.102 174.726 174.900 -0.460 0.000 0.977 61 G CA -0.002 44.848 45.100 -0.416 0.000 0.652 61 G HN 1.131 nan 8.290 nan 0.000 0.531 62 A N -0.112 122.606 122.820 -0.170 0.000 2.301 62 A HA 0.773 5.093 4.320 -0.000 0.000 0.298 62 A C 1.362 178.967 177.584 0.036 0.000 1.185 62 A CA 0.906 52.882 52.037 -0.101 0.000 0.830 62 A CB 1.272 20.253 19.000 -0.032 0.000 1.112 62 A HN 1.354 nan 8.150 nan 0.000 0.508 63 G N 0.838 109.607 108.800 -0.052 0.000 2.796 63 G HA2 0.403 4.362 3.960 -0.000 0.000 0.210 63 G HA3 0.403 4.362 3.960 -0.000 0.000 0.210 63 G C 0.077 175.184 174.900 0.345 0.000 1.146 63 G CA 0.266 45.378 45.100 0.019 0.000 0.779 63 G HN 0.623 nan 8.290 nan 0.000 0.535 64 L N 1.298 122.691 121.223 0.283 0.000 2.516 64 L HA 0.562 4.902 4.340 -0.000 0.000 0.267 64 L C -1.054 175.909 176.870 0.155 0.000 0.957 64 L CA -1.013 53.994 54.840 0.279 0.000 0.860 64 L CB 2.355 44.565 42.059 0.252 0.000 1.265 64 L HN -0.015 nan 8.230 nan 0.000 0.403 65 V N 1.341 121.357 119.914 0.170 0.000 2.769 65 V HA 0.605 4.725 4.120 -0.000 0.000 0.312 65 V C -0.899 175.309 176.094 0.190 0.000 1.061 65 V CA -0.637 61.745 62.300 0.137 0.000 0.931 65 V CB 1.732 33.614 31.823 0.098 0.000 1.010 65 V HN 0.865 nan 8.190 nan 0.000 0.433 66 Q N 2.971 122.850 119.800 0.131 0.000 2.333 66 Q HA 0.646 4.985 4.340 -0.000 0.000 0.265 66 Q C -1.488 174.530 176.000 0.029 0.000 0.989 66 Q CA -0.651 55.164 55.803 0.019 0.000 0.842 66 Q CB 1.747 30.574 28.738 0.147 0.000 1.262 66 Q HN 0.886 nan 8.270 nan 0.000 0.451 67 I N 3.372 123.927 120.570 -0.025 0.000 2.354 67 I HA 0.226 4.395 4.170 -0.000 0.000 0.292 67 I C -0.157 175.907 176.117 -0.089 0.000 0.989 67 I CA -0.668 60.623 61.300 -0.016 0.000 1.188 67 I CB 1.855 39.849 38.000 -0.011 0.000 1.342 67 I HN 0.562 nan 8.210 nan 0.000 0.457 68 Q N 6.177 125.883 119.800 -0.158 0.000 2.361 68 Q HA 0.172 4.512 4.340 -0.000 0.000 0.250 68 Q C 0.483 176.304 176.000 -0.298 0.000 1.023 68 Q CA -0.280 55.249 55.803 -0.457 0.000 0.915 68 Q CB 0.909 29.454 28.738 -0.321 0.000 1.238 68 Q HN 0.542 nan 8.270 nan 0.000 0.451 69 K N 1.115 121.331 120.400 -0.306 0.000 2.211 69 K HA -0.130 4.190 4.320 -0.000 0.000 0.203 69 K C 1.921 178.439 176.600 -0.137 0.000 1.050 69 K CA 1.360 57.549 56.287 -0.164 0.000 0.945 69 K CB 0.171 32.601 32.500 -0.117 0.000 0.732 69 K HN 0.669 nan 8.250 nan 0.000 0.451 70 S N 1.711 117.306 115.700 -0.174 0.000 2.419 70 S HA -0.133 4.337 4.470 -0.000 0.000 0.233 70 S C 1.146 175.693 174.600 -0.088 0.000 1.016 70 S CA 1.488 59.619 58.200 -0.114 0.000 0.974 70 S CB -0.224 62.908 63.200 -0.113 0.000 0.786 70 S HN 0.447 nan 8.310 nan 0.000 0.492 71 N N -1.097 117.543 118.700 -0.101 0.000 2.142 71 N HA 0.270 5.010 4.740 -0.000 0.000 0.233 71 N C 0.954 176.412 175.510 -0.087 0.000 1.335 71 N CA 0.229 53.233 53.050 -0.078 0.000 0.837 71 N CB -0.225 38.223 38.487 -0.066 0.000 1.238 71 N HN 0.451 nan 8.380 nan 0.000 0.501 72 G N 0.880 109.624 108.800 -0.094 0.000 2.186 72 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.266 72 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.266 72 G C -0.027 174.800 174.900 -0.122 0.000 0.982 72 G CA 0.813 45.858 45.100 -0.092 0.000 0.670 72 G HN 0.704 nan 8.290 nan 0.000 0.533 73 K N 1.074 121.410 120.400 -0.107 0.000 2.412 73 K HA 0.257 4.577 4.320 -0.000 0.000 0.281 73 K C 0.028 176.597 176.600 -0.050 0.000 1.027 73 K CA 0.037 56.268 56.287 -0.092 0.000 0.989 73 K CB 0.192 32.661 32.500 -0.051 0.000 0.935 73 K HN 0.432 nan 8.250 nan 0.000 0.475 74 E N 2.718 122.890 120.200 -0.046 0.000 2.174 74 E HA 0.130 4.479 4.350 -0.000 0.000 0.282 74 E C -0.978 175.635 176.600 0.023 0.000 0.992 74 E CA -0.449 55.955 56.400 0.008 0.000 0.803 74 E CB 1.724 31.446 29.700 0.036 0.000 1.090 74 E HN 0.466 nan 8.360 nan 0.000 0.396 75 T N 2.358 116.940 114.554 0.047 0.000 2.758 75 T HA 0.214 4.564 4.350 -0.000 0.000 0.285 75 T C -0.059 174.651 174.700 0.017 0.000 0.981 75 T CA -0.620 61.505 62.100 0.042 0.000 0.965 75 T CB 0.978 69.898 68.868 0.087 0.000 0.927 75 T HN 0.118 nan 8.240 nan 0.000 0.448 76 V N 4.857 124.762 119.914 -0.016 0.000 2.470 76 V HA 0.084 4.204 4.120 -0.000 0.000 0.276 76 V C 1.203 177.241 176.094 -0.093 0.000 1.040 76 V CA 0.008 62.285 62.300 -0.038 0.000 1.008 76 V CB 1.030 32.822 31.823 -0.053 0.000 0.990 76 V HN 0.820 nan 8.190 nan 0.000 0.477 77 V N 3.805 123.658 119.914 -0.100 0.000 3.125 77 V HA 0.416 4.536 4.120 -0.000 0.000 0.249 77 V C 1.027 177.050 176.094 -0.119 0.000 1.113 77 V CA 1.273 63.431 62.300 -0.237 0.000 1.106 77 V CB 0.305 31.952 31.823 -0.294 0.000 0.768 77 V HN 0.989 nan 8.190 nan 0.000 0.468 78 G N -0.096 108.697 108.800 -0.011 0.000 2.702 78 G HA2 0.573 4.533 3.960 -0.000 0.000 0.296 78 G HA3 0.573 4.533 3.960 -0.000 0.000 0.296 78 G C -1.362 173.501 174.900 -0.061 0.000 1.463 78 G CA -0.859 44.277 45.100 0.059 0.000 0.890 78 G HN 0.075 nan 8.290 nan 0.000 0.534 79 R N 0.647 121.053 120.500 -0.156 0.000 2.514 79 R HA 0.375 4.715 4.340 -0.000 0.000 0.301 79 R C 0.581 176.579 176.300 -0.503 0.000 0.962 79 R CA -0.926 54.952 56.100 -0.369 0.000 0.882 79 R CB 1.326 31.436 30.300 -0.316 0.000 1.143 79 R HN 0.613 nan 8.270 nan 0.000 0.452 80 F N 1.158 120.720 119.950 -0.647 0.000 2.816 80 F HA 0.057 4.584 4.527 -0.000 0.000 0.302 80 F C 1.127 176.794 175.800 -0.223 0.000 1.178 80 F CA -0.283 57.352 58.000 -0.607 0.000 1.421 80 F CB -0.214 38.415 39.000 -0.619 0.000 1.114 80 F HN 0.410 nan 8.300 nan 0.000 0.573 81 N N 0.984 119.454 118.700 -0.382 0.000 2.336 81 N HA -0.044 4.696 4.740 -0.000 0.000 0.189 81 N C -0.319 175.143 175.510 -0.080 0.000 1.113 81 N CA 0.208 53.133 53.050 -0.209 0.000 0.858 81 N CB -0.321 37.982 38.487 -0.307 0.000 0.970 81 N HN 0.596 nan 8.380 nan 0.000 0.471 82 E N 0.466 120.641 120.200 -0.041 0.000 3.666 82 E HA 0.180 4.530 4.350 -0.000 0.000 0.230 82 E C -0.994 175.677 176.600 0.118 0.000 1.235 82 E CA -0.248 56.168 56.400 0.027 0.000 1.096 82 E CB 0.845 30.551 29.700 0.010 0.000 1.287 82 E HN 0.078 nan 8.360 nan 0.000 0.406 83 T N 1.392 116.033 114.554 0.145 0.000 2.875 83 T HA 0.328 4.678 4.350 -0.000 0.000 0.284 83 T C -0.128 174.618 174.700 0.076 0.000 0.995 83 T CA -0.347 61.878 62.100 0.207 0.000 1.060 83 T CB 1.584 70.608 68.868 0.259 0.000 0.967 83 T HN 0.169 nan 8.240 nan 0.000 0.476 84 Q N 1.744 121.554 119.800 0.018 0.000 2.372 84 Q HA 0.694 5.034 4.340 -0.000 0.000 0.273 84 Q C -1.306 174.487 176.000 -0.345 0.000 1.078 84 Q CA -0.739 54.955 55.803 -0.181 0.000 0.806 84 Q CB 3.144 31.836 28.738 -0.075 0.000 1.332 84 Q HN 0.589 nan 8.270 nan 0.000 0.435 85 I N 2.099 122.270 120.570 -0.665 0.000 2.610 85 I HA 0.493 4.663 4.170 -0.000 0.000 0.289 85 I C -1.869 173.834 176.117 -0.690 0.000 1.163 85 I CA -0.559 60.448 61.300 -0.488 0.000 1.044 85 I CB 1.242 39.139 38.000 -0.170 0.000 1.251 85 I HN 0.554 nan 8.210 nan 0.000 0.424 86 F N 4.961 124.976 119.950 0.107 0.000 2.593 86 F HA 0.551 5.078 4.527 -0.000 0.000 0.320 86 F C -0.308 175.510 175.800 0.030 0.000 1.060 86 F CA -0.674 57.376 58.000 0.083 0.000 0.940 86 F CB 1.815 40.898 39.000 0.139 0.000 1.268 86 F HN 0.324 nan 8.300 nan 0.000 0.475 87 Q N 1.017 120.862 119.800 0.076 0.000 2.325 87 Q HA 0.625 4.965 4.340 -0.000 0.000 0.270 87 Q C -0.418 175.244 176.000 -0.563 0.000 1.020 87 Q CA -0.536 55.144 55.803 -0.205 0.000 0.785 87 Q CB 2.000 30.659 28.738 -0.131 0.000 1.259 87 Q HN 0.939 nan 8.270 nan 0.000 0.452 88 G N 0.699 108.670 108.800 -1.383 0.000 2.702 88 G HA2 0.204 4.164 3.960 -0.000 0.000 0.254 88 G HA3 0.204 4.164 3.960 -0.000 0.000 0.254 88 G C 0.799 175.109 174.900 -0.984 0.000 1.380 88 G CA 0.145 44.237 45.100 -1.680 0.000 1.042 88 G HN 0.734 nan 8.290 nan 0.000 0.557 89 S N -0.541 114.763 115.700 -0.660 0.000 2.359 89 S HA -0.159 4.311 4.470 -0.000 0.000 0.222 89 S C 1.276 175.725 174.600 -0.251 0.000 1.038 89 S CA 1.909 59.938 58.200 -0.286 0.000 1.051 89 S CB -0.245 62.912 63.200 -0.071 0.000 0.944 89 S HN 0.434 nan 8.310 nan 0.000 0.433 90 N N 1.153 119.731 118.700 -0.204 0.000 2.622 90 N HA 0.310 5.050 4.740 -0.000 0.000 0.304 90 N C -1.216 174.369 175.510 0.125 0.000 1.844 90 N CA -0.660 52.373 53.050 -0.029 0.000 0.886 90 N CB 0.667 39.195 38.487 0.068 0.000 1.366 90 N HN 0.762 nan 8.380 nan 0.000 0.491 91 W N -0.176 121.138 121.300 0.024 0.000 2.989 91 W HA 0.525 5.185 4.660 -0.000 0.000 0.344 91 W C -1.800 174.743 176.519 0.041 0.000 1.233 91 W CA -0.747 56.615 57.345 0.028 0.000 1.187 91 W CB 0.512 29.988 29.460 0.028 0.000 1.443 91 W HN -0.303 nan 8.180 nan 0.000 0.573 92 I N 2.511 123.364 120.570 0.472 0.000 2.582 92 I HA 0.398 4.568 4.170 -0.000 0.000 0.292 92 I C -0.479 175.923 176.117 0.475 0.000 1.066 92 I CA -1.093 60.419 61.300 0.353 0.000 1.053 92 I CB 2.446 40.545 38.000 0.165 0.000 1.241 92 I HN 0.383 nan 8.210 nan 0.000 0.421 93 M N 6.931 126.835 119.600 0.507 0.000 2.167 93 M HA 0.510 4.989 4.480 -0.000 0.000 0.333 93 M C -1.909 174.515 176.300 0.207 0.000 1.030 93 M CA -0.800 54.720 55.300 0.367 0.000 0.963 93 M CB 1.720 34.613 32.600 0.489 0.000 1.589 93 M HN 0.505 nan 8.290 nan 0.000 0.431 94 L N 6.878 128.143 121.223 0.070 0.000 2.307 94 L HA 0.694 5.034 4.340 -0.000 0.000 0.284 94 L C -1.578 175.232 176.870 -0.100 0.000 1.023 94 L CA -0.196 54.617 54.840 -0.045 0.000 0.810 94 L CB 1.448 43.447 42.059 -0.099 0.000 1.231 94 L HN 0.724 nan 8.230 nan 0.000 0.423 95 I N 5.323 125.847 120.570 -0.077 0.000 2.499 95 I HA 0.314 4.484 4.170 -0.000 0.000 0.288 95 I C -1.296 174.876 176.117 0.093 0.000 1.048 95 I CA -0.545 60.753 61.300 -0.005 0.000 1.062 95 I CB 1.731 39.810 38.000 0.132 0.000 1.238 95 I HN 0.544 nan 8.210 nan 0.000 0.426 96 Y N 5.935 126.279 120.300 0.074 0.000 2.328 96 Y HA 0.423 4.973 4.550 -0.000 0.000 0.337 96 Y C 0.267 176.187 175.900 0.033 0.000 0.966 96 Y CA -1.078 57.062 58.100 0.066 0.000 1.136 96 Y CB 1.783 40.294 38.460 0.084 0.000 1.170 96 Y HN 0.452 nan 8.280 nan 0.000 0.470 97 K N 0.887 121.395 120.400 0.179 0.000 2.583 97 K HA 0.530 4.850 4.320 -0.000 0.000 0.263 97 K C 0.487 177.101 176.600 0.024 0.000 1.038 97 K CA -0.586 55.756 56.287 0.090 0.000 1.031 97 K CB 0.809 33.358 32.500 0.082 0.000 1.399 97 K HN 0.807 nan 8.250 nan 0.000 0.531 98 G N 0.498 109.298 108.800 0.001 0.000 2.350 98 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.298 98 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.298 98 G C 0.214 175.076 174.900 -0.063 0.000 1.037 98 G CA 0.308 45.387 45.100 -0.035 0.000 1.074 98 G HN 0.746 nan 8.290 nan 0.000 0.511 99 G N -0.765 107.992 108.800 -0.072 0.000 2.521 99 G HA2 0.596 4.556 3.960 -0.000 0.000 0.323 99 G HA3 0.596 4.556 3.960 -0.000 0.000 0.323 99 G C -0.130 174.704 174.900 -0.110 0.000 1.211 99 G CA -0.520 44.520 45.100 -0.101 0.000 0.979 99 G HN 0.258 nan 8.290 nan 0.000 0.490 100 D N 0.734 121.071 120.400 -0.106 0.000 2.506 100 D HA 0.042 4.682 4.640 -0.000 0.000 0.234 100 D C 0.640 176.864 176.300 -0.127 0.000 1.143 100 D CA 0.763 54.712 54.000 -0.086 0.000 0.871 100 D CB 0.858 41.626 40.800 -0.053 0.000 1.190 100 D HN 0.385 nan 8.370 nan 0.000 0.459 101 E N 1.105 121.260 120.200 -0.075 0.000 2.383 101 E HA -0.011 4.339 4.350 -0.000 0.000 0.264 101 E C 0.532 177.120 176.600 -0.020 0.000 1.050 101 E CA -0.377 55.984 56.400 -0.065 0.000 0.896 101 E CB 0.491 30.195 29.700 0.007 0.000 0.982 101 E HN 0.380 nan 8.360 nan 0.000 0.424 102 Y N 1.329 121.673 120.300 0.073 0.000 2.036 102 Y HA -0.227 4.323 4.550 -0.000 0.000 0.273 102 Y C 0.810 176.756 175.900 0.076 0.000 1.135 102 Y CA 1.704 59.856 58.100 0.086 0.000 1.106 102 Y CB -0.072 38.428 38.460 0.067 0.000 0.976 102 Y HN 0.562 nan 8.280 nan 0.000 0.483 103 D N 0.351 120.895 120.400 0.240 0.000 2.718 103 D HA -0.170 4.470 4.640 -0.000 0.000 0.242 103 D C -0.813 175.578 176.300 0.152 0.000 1.123 103 D CA 1.188 55.279 54.000 0.150 0.000 0.690 103 D CB -1.605 39.263 40.800 0.114 0.000 1.059 103 D HN 0.725 nan 8.370 nan 0.000 0.429 104 N N -2.639 116.151 118.700 0.150 0.000 3.547 104 N HA 0.169 4.909 4.740 -0.000 0.000 0.347 104 N C 1.025 176.603 175.510 0.113 0.000 1.533 104 N CA -0.195 52.946 53.050 0.152 0.000 0.848 104 N CB -0.044 38.581 38.487 0.230 0.000 2.112 104 N HN 0.023 nan 8.380 nan 0.000 0.527 105 H N -1.900 117.153 119.070 -0.027 0.000 2.489 105 H HA 0.061 4.617 4.556 -0.000 0.000 0.295 105 H C 0.338 175.606 175.328 -0.099 0.000 1.082 105 H CA 1.495 57.510 56.048 -0.054 0.000 1.295 105 H CB -0.446 29.279 29.762 -0.062 0.000 1.380 105 H HN 0.454 nan 8.280 nan 0.000 0.548 106 c N 1.200 119.414 118.600 -0.644 0.000 2.576 106 c HA 0.474 5.044 4.570 -0.000 0.000 0.267 106 c C 1.668 175.598 174.090 -0.267 0.000 1.364 106 c CA 0.480 56.388 56.329 -0.702 0.000 1.723 106 c CB -1.364 40.367 42.510 -1.297 0.000 1.778 106 c HN 1.117 nan 8.230 nan 0.000 0.572 107 G N 1.484 110.229 108.800 -0.092 0.000 2.482 107 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.214 107 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.214 107 G C 0.242 175.214 174.900 0.119 0.000 1.271 107 G CA -0.001 45.112 45.100 0.021 0.000 0.944 107 G HN 0.511 nan 8.290 nan 0.000 0.568 108 R N 0.194 120.772 120.500 0.129 0.000 2.566 108 R HA 0.350 4.689 4.340 -0.000 0.000 0.388 108 R C 0.623 177.000 176.300 0.129 0.000 0.989 108 R CA 0.495 56.679 56.100 0.140 0.000 1.164 108 R CB 0.130 30.483 30.300 0.087 0.000 1.459 108 R HN 0.821 nan 8.270 nan 0.000 0.553 109 E N 1.787 122.086 120.200 0.164 0.000 2.425 109 E HA 0.033 4.383 4.350 -0.000 0.000 0.258 109 E C -0.707 175.934 176.600 0.069 0.000 1.151 109 E CA -0.463 56.011 56.400 0.123 0.000 0.958 109 E CB 0.624 30.415 29.700 0.152 0.000 0.968 109 E HN 0.100 nan 8.360 nan 0.000 0.451 110 Q N 0.770 120.579 119.800 0.015 0.000 2.354 110 Q HA 0.172 4.512 4.340 -0.000 0.000 0.244 110 Q C -0.142 175.781 176.000 -0.130 0.000 0.969 110 Q CA -0.232 55.533 55.803 -0.065 0.000 0.885 110 Q CB 0.914 29.632 28.738 -0.034 0.000 1.241 110 Q HN 0.350 nan 8.270 nan 0.000 0.461 111 R N 1.000 121.350 120.500 -0.251 0.000 2.560 111 R HA 0.372 4.712 4.340 -0.000 0.000 0.270 111 R C -0.291 175.953 176.300 -0.094 0.000 1.074 111 R CA 0.008 55.943 56.100 -0.275 0.000 1.140 111 R CB 0.736 30.799 30.300 -0.394 0.000 1.073 111 R HN 0.514 nan 8.270 nan 0.000 0.527 112 R N 0.144 120.634 120.500 -0.018 0.000 2.740 112 R HA 0.547 4.887 4.340 -0.000 0.000 0.273 112 R C -1.474 174.841 176.300 0.024 0.000 0.998 112 R CA -0.964 55.157 56.100 0.035 0.000 0.900 112 R CB 2.117 32.472 30.300 0.092 0.000 1.223 112 R HN 0.571 nan 8.270 nan 0.000 0.466 113 A N 1.721 124.577 122.820 0.061 0.000 2.303 113 A HA 0.603 4.923 4.320 -0.000 0.000 0.320 113 A C -0.699 176.882 177.584 -0.005 0.000 1.192 113 A CA -0.673 51.400 52.037 0.061 0.000 0.821 113 A CB 1.208 20.266 19.000 0.097 0.000 1.188 113 A HN 0.359 nan 8.150 nan 0.000 0.492 114 V N 3.557 123.449 119.914 -0.036 0.000 2.378 114 V HA 0.405 4.524 4.120 -0.000 0.000 0.288 114 V C -0.445 175.618 176.094 -0.051 0.000 1.016 114 V CA -0.479 61.778 62.300 -0.072 0.000 0.840 114 V CB 1.389 33.129 31.823 -0.139 0.000 0.994 114 V HN 0.612 nan 8.190 nan 0.000 0.431 115 V N 5.810 125.654 119.914 -0.117 0.000 2.350 115 V HA 0.418 4.537 4.120 -0.000 0.000 0.285 115 V C 0.120 176.169 176.094 -0.075 0.000 1.014 115 V CA -0.528 61.682 62.300 -0.150 0.000 0.831 115 V CB 1.630 33.188 31.823 -0.442 0.000 1.000 115 V HN 0.738 nan 8.190 nan 0.000 0.433 116 M N 5.982 125.543 119.600 -0.065 0.000 2.105 116 M HA 0.459 4.938 4.480 -0.000 0.000 0.350 116 M C -0.458 175.842 176.300 -0.001 0.000 1.308 116 M CA -0.082 55.182 55.300 -0.059 0.000 1.108 116 M CB 0.684 33.195 32.600 -0.150 0.000 1.622 116 M HN 0.465 nan 8.290 nan 0.000 0.468 117 I N 3.168 123.786 120.570 0.079 0.000 2.310 117 I HA 0.190 4.360 4.170 -0.000 0.000 0.287 117 I C 0.238 176.447 176.117 0.154 0.000 1.073 117 I CA -0.308 61.049 61.300 0.095 0.000 1.216 117 I CB 0.630 38.690 38.000 0.099 0.000 1.415 117 I HN 0.499 nan 8.210 nan 0.000 0.480 118 S N 4.390 120.159 115.700 0.114 0.000 2.586 118 S HA 0.156 4.626 4.470 -0.000 0.000 0.274 118 S C -0.017 174.655 174.600 0.120 0.000 1.281 118 S CA -0.622 57.663 58.200 0.142 0.000 1.035 118 S CB 1.493 64.744 63.200 0.085 0.000 0.962 118 S HN 0.772 nan 8.310 nan 0.000 0.512 119 c N 4.137 122.814 118.600 0.128 0.000 2.648 119 c HA 0.395 4.964 4.570 -0.000 0.000 0.419 119 c C 0.035 174.165 174.090 0.067 0.000 1.352 119 c CA -0.299 56.079 56.329 0.082 0.000 1.816 119 c CB -1.201 41.349 42.510 0.068 0.000 2.598 119 c HN 0.846 nan 8.230 nan 0.000 0.598 120 N N 4.356 123.086 118.700 0.050 0.000 2.629 120 N HA 0.265 5.004 4.740 -0.000 0.000 0.277 120 N C 0.512 176.019 175.510 -0.005 0.000 1.188 120 N CA -0.444 52.638 53.050 0.053 0.000 0.835 120 N CB 0.760 39.302 38.487 0.092 0.000 1.420 120 N HN 0.805 nan 8.380 nan 0.000 0.542 121 R N 0.641 121.070 120.500 -0.118 0.000 2.241 121 R HA 0.001 4.341 4.340 -0.000 0.000 0.224 121 R C 0.498 176.627 176.300 -0.285 0.000 1.101 121 R CA 0.921 56.881 56.100 -0.233 0.000 0.995 121 R CB 0.044 30.141 30.300 -0.338 0.000 0.870 121 R HN 0.531 nan 8.270 nan 0.000 0.463 122 H N -0.843 118.248 119.070 0.034 0.000 2.524 122 H HA 0.155 4.710 4.556 -0.000 0.000 0.280 122 H C 0.132 175.484 175.328 0.041 0.000 1.018 122 H CA 0.515 56.584 56.048 0.034 0.000 1.165 122 H CB 0.566 30.348 29.762 0.033 0.000 1.411 122 H HN -0.008 nan 8.280 nan 0.000 0.569 123 T N -0.290 114.331 114.554 0.111 0.000 2.977 123 T HA 0.129 4.479 4.350 -0.000 0.000 0.345 123 T C 0.632 175.381 174.700 0.082 0.000 1.562 123 T CA -0.670 61.491 62.100 0.102 0.000 1.090 123 T CB 1.125 70.066 68.868 0.121 0.000 1.383 123 T HN 0.073 nan 8.240 nan 0.000 0.484 124 L N 2.499 123.771 121.223 0.082 0.000 2.005 124 L HA 0.486 4.825 4.340 -0.000 0.000 0.207 124 L C 0.800 177.739 176.870 0.114 0.000 1.072 124 L CA 1.765 56.653 54.840 0.079 0.000 0.744 124 L CB -0.350 41.752 42.059 0.073 0.000 0.895 124 L HN 0.901 nan 8.230 nan 0.000 0.433 125 A N -0.025 122.893 122.820 0.164 0.000 2.518 125 A HA 0.514 4.834 4.320 -0.000 0.000 0.295 125 A C -1.747 176.028 177.584 0.319 0.000 1.052 125 A CA -0.415 51.762 52.037 0.232 0.000 0.824 125 A CB 1.013 20.218 19.000 0.341 0.000 1.325 125 A HN 0.431 nan 8.150 nan 0.000 0.394 126 D N 0.654 121.209 120.400 0.258 0.000 2.865 126 D HA 0.311 4.951 4.640 -0.000 0.000 0.343 126 D C 0.044 176.485 176.300 0.235 0.000 1.372 126 D CA 0.030 54.202 54.000 0.287 0.000 0.862 126 D CB -0.055 40.870 40.800 0.209 0.000 1.425 126 D HN 0.664 nan 8.370 nan 0.000 0.501 127 N N -1.156 117.683 118.700 0.231 0.000 2.740 127 N HA -0.225 4.515 4.740 -0.000 0.000 0.248 127 N C -1.127 174.504 175.510 0.202 0.000 1.062 127 N CA -0.036 53.123 53.050 0.181 0.000 0.704 127 N CB -1.112 37.445 38.487 0.117 0.000 0.968 127 N HN 0.390 nan 8.380 nan 0.000 0.547 128 F N 2.457 122.487 119.950 0.134 0.000 2.467 128 F HA 0.288 4.814 4.527 -0.000 0.000 0.362 128 F C 0.210 176.094 175.800 0.139 0.000 1.090 128 F CA -0.141 57.925 58.000 0.110 0.000 1.202 128 F CB 0.407 39.516 39.000 0.181 0.000 1.113 128 F HN 0.176 nan 8.300 nan 0.000 0.541 129 N N 6.572 124.958 118.700 -0.524 0.000 2.504 129 N HA 0.333 5.073 4.740 -0.000 0.000 0.268 129 N C -3.623 171.615 175.510 -0.453 0.000 1.184 129 N CA -1.736 51.054 53.050 -0.434 0.000 0.875 129 N CB 2.253 40.648 38.487 -0.153 0.000 1.630 129 N HN 0.188 nan 8.380 nan 0.000 0.486 130 P HA 0.118 nan 4.420 nan 0.000 0.275 130 P C 0.185 177.209 177.300 -0.461 0.000 1.227 130 P CA -0.291 62.413 63.100 -0.660 0.000 0.781 130 P CB 1.918 33.211 31.700 -0.679 0.000 0.906 131 V N 1.422 121.034 119.914 -0.504 0.000 2.806 131 V HA 0.083 4.202 4.120 -0.000 0.000 0.239 131 V C 1.194 177.116 176.094 -0.287 0.000 1.113 131 V CA 1.160 63.275 62.300 -0.308 0.000 1.137 131 V CB 0.251 31.929 31.823 -0.241 0.000 0.865 131 V HN 0.701 nan 8.190 nan 0.000 0.482 132 S N 0.134 115.611 115.700 -0.372 0.000 2.532 132 S HA 0.648 5.118 4.470 -0.000 0.000 0.299 132 S C -1.016 173.319 174.600 -0.441 0.000 1.105 132 S CA -0.554 57.481 58.200 -0.274 0.000 1.018 132 S CB 1.445 64.619 63.200 -0.044 0.000 1.021 132 S HN 0.508 nan 8.310 nan 0.000 0.483 133 E N 1.739 121.713 120.200 -0.378 0.000 2.446 133 E HA 0.486 4.835 4.350 -0.000 0.000 0.276 133 E C -1.671 174.652 176.600 -0.462 0.000 0.969 133 E CA -0.925 55.161 56.400 -0.522 0.000 0.800 133 E CB 1.247 30.764 29.700 -0.305 0.000 1.341 133 E HN 0.420 nan 8.360 nan 0.000 0.460 134 E N 2.058 121.884 120.200 -0.623 0.000 2.437 134 E HA 0.232 4.582 4.350 -0.000 0.000 0.238 134 E C -1.544 175.005 176.600 -0.086 0.000 0.969 134 E CA -0.598 55.644 56.400 -0.263 0.000 0.759 134 E CB 0.595 30.227 29.700 -0.112 0.000 1.283 134 E HN 0.457 nan 8.360 nan 0.000 0.416 135 R N 3.291 123.706 120.500 -0.142 0.000 2.523 135 R HA 0.491 4.831 4.340 -0.000 0.000 0.278 135 R C 0.389 176.510 176.300 -0.298 0.000 1.150 135 R CA 0.268 56.175 56.100 -0.321 0.000 0.987 135 R CB 0.364 30.381 30.300 -0.472 0.000 1.232 135 R HN 0.590 nan 8.270 nan 0.000 0.424 136 G N 4.692 113.362 108.800 -0.217 0.000 2.629 136 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.313 136 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.313 136 G C 0.505 175.373 174.900 -0.055 0.000 1.217 136 G CA 0.532 45.604 45.100 -0.047 0.000 0.994 136 G HN 0.634 nan 8.290 nan 0.000 0.549 137 K N 0.205 120.581 120.400 -0.039 0.000 2.288 137 K HA 0.131 4.451 4.320 -0.000 0.000 0.201 137 K C 1.166 177.725 176.600 -0.069 0.000 1.048 137 K CA 0.860 57.117 56.287 -0.050 0.000 0.956 137 K CB -0.003 32.481 32.500 -0.026 0.000 0.746 137 K HN 0.334 nan 8.250 nan 0.000 0.461 138 V N 2.978 122.846 119.914 -0.078 0.000 2.427 138 V HA 0.051 4.171 4.120 -0.000 0.000 0.268 138 V C 0.210 176.255 176.094 -0.082 0.000 1.046 138 V CA 0.017 62.267 62.300 -0.084 0.000 0.970 138 V CB 0.758 32.521 31.823 -0.100 0.000 1.001 138 V HN 0.184 nan 8.190 nan 0.000 0.476 139 Q N 2.870 122.638 119.800 -0.052 0.000 2.943 139 Q HA 0.277 4.617 4.340 -0.000 0.000 0.327 139 Q C -0.319 175.700 176.000 0.031 0.000 0.937 139 Q CA -0.419 55.406 55.803 0.038 0.000 0.914 139 Q CB 0.950 29.715 28.738 0.044 0.000 1.339 139 Q HN 0.669 nan 8.270 nan 0.000 0.417 140 D N -0.106 120.255 120.400 -0.064 0.000 2.333 140 D HA -0.007 4.633 4.640 -0.000 0.000 0.208 140 D C 0.439 176.692 176.300 -0.078 0.000 0.984 140 D CA 0.170 54.127 54.000 -0.071 0.000 0.873 140 D CB 0.204 40.961 40.800 -0.071 0.000 0.935 140 D HN 0.483 nan 8.370 nan 0.000 0.521 141 c N 0.566 119.066 118.600 -0.167 0.000 4.268 141 c HA -0.232 4.337 4.570 -0.000 0.000 0.299 141 c C 0.111 174.292 174.090 0.152 0.000 1.429 141 c CA 0.035 56.201 56.329 -0.272 0.000 2.018 141 c CB -2.853 39.405 42.510 -0.420 0.000 1.277 141 c HN 0.406 nan 8.230 nan 0.000 0.767 142 F N -1.190 118.695 119.950 -0.108 0.000 2.669 142 F HA 0.553 5.080 4.527 -0.000 0.000 0.315 142 F C -1.009 174.662 175.800 -0.215 0.000 1.109 142 F CA -0.795 57.191 58.000 -0.024 0.000 1.028 142 F CB 0.953 39.911 39.000 -0.069 0.000 1.287 142 F HN 0.055 nan 8.300 nan 0.000 0.452 143 Y N 6.592 126.583 120.300 -0.516 0.000 2.345 143 Y HA 0.621 5.171 4.550 -0.000 0.000 0.331 143 Y C -1.069 174.381 175.900 -0.750 0.000 0.959 143 Y CA -0.877 56.934 58.100 -0.481 0.000 1.204 143 Y CB 1.683 40.093 38.460 -0.083 0.000 1.135 143 Y HN 0.459 nan 8.280 nan 0.000 0.477 144 L N 5.195 125.991 121.223 -0.711 0.000 2.356 144 L HA 0.715 5.054 4.340 -0.000 0.000 0.277 144 L C -1.884 174.538 176.870 -0.747 0.000 0.996 144 L CA -0.938 53.576 54.840 -0.544 0.000 0.822 144 L CB 0.478 42.378 42.059 -0.265 0.000 1.256 144 L HN 0.313 nan 8.230 nan 0.000 0.413 145 F N 2.683 122.454 119.950 -0.298 0.000 2.546 145 F HA 0.641 5.168 4.527 -0.000 0.000 0.320 145 F C 0.132 175.764 175.800 -0.281 0.000 1.076 145 F CA -0.589 57.193 58.000 -0.364 0.000 0.928 145 F CB 1.923 40.678 39.000 -0.410 0.000 1.189 145 F HN 0.484 nan 8.300 nan 0.000 0.465 146 E N 3.145 123.277 120.200 -0.112 0.000 2.312 146 E HA 0.792 5.141 4.350 -0.000 0.000 0.267 146 E C -1.308 175.282 176.600 -0.016 0.000 0.894 146 E CA -0.921 55.434 56.400 -0.074 0.000 0.773 146 E CB 2.480 32.122 29.700 -0.097 0.000 1.241 146 E HN 0.742 nan 8.360 nan 0.000 0.432 147 M N 0.948 120.565 119.600 0.027 0.000 2.643 147 M HA 0.503 4.983 4.480 -0.000 0.000 0.276 147 M C -1.989 174.345 176.300 0.057 0.000 1.200 147 M CA -0.953 54.391 55.300 0.073 0.000 0.863 147 M CB 2.080 34.742 32.600 0.104 0.000 1.711 147 M HN 0.113 nan 8.290 nan 0.000 0.492 148 D N 1.739 122.186 120.400 0.077 0.000 2.175 148 D HA 0.752 5.392 4.640 -0.000 0.000 0.248 148 D C -1.258 175.091 176.300 0.080 0.000 1.047 148 D CA 0.245 54.294 54.000 0.081 0.000 0.883 148 D CB 2.024 42.880 40.800 0.094 0.000 1.180 148 D HN 0.681 nan 8.370 nan 0.000 0.438 149 S N -0.360 115.385 115.700 0.075 0.000 2.570 149 S HA 0.188 4.657 4.470 -0.000 0.000 0.286 149 S C 0.652 175.284 174.600 0.053 0.000 1.143 149 S CA -0.476 57.765 58.200 0.068 0.000 0.921 149 S CB 0.835 64.072 63.200 0.060 0.000 1.108 149 S HN 0.278 nan 8.310 nan 0.000 0.456 150 S N 4.180 119.904 115.700 0.039 0.000 2.481 150 S HA -0.020 4.450 4.470 -0.000 0.000 0.231 150 S C 1.668 176.274 174.600 0.010 0.000 0.996 150 S CA 0.458 58.666 58.200 0.013 0.000 0.942 150 S CB -0.369 62.829 63.200 -0.003 0.000 0.768 150 S HN 0.577 nan 8.310 nan 0.000 0.520 151 L N 1.989 123.223 121.223 0.019 0.000 2.083 151 L HA 0.177 4.516 4.340 -0.000 0.000 0.209 151 L C 2.738 179.617 176.870 0.016 0.000 1.083 151 L CA 1.301 56.148 54.840 0.010 0.000 0.752 151 L CB -1.565 40.501 42.059 0.012 0.000 0.899 151 L HN 0.496 nan 8.230 nan 0.000 0.433 152 A N -2.024 120.818 122.820 0.037 0.000 2.235 152 A HA -0.041 4.279 4.320 -0.000 0.000 0.208 152 A C 1.049 178.650 177.584 0.029 0.000 1.172 152 A CA -0.076 51.990 52.037 0.049 0.000 0.786 152 A CB -0.994 18.067 19.000 0.102 0.000 0.804 152 A HN 0.405 nan 8.150 nan 0.000 0.479 153 c N 0.916 119.525 118.600 0.014 0.000 2.585 153 c HA 0.518 5.088 4.570 -0.000 0.000 0.406 153 c C 1.142 175.221 174.090 -0.019 0.000 1.312 153 c CA -0.465 55.864 56.329 -0.000 0.000 1.924 153 c CB -0.130 42.375 42.510 -0.009 0.000 2.578 153 c HN 0.507 nan 8.230 nan 0.000 0.580 154 S N 0.000 115.682 115.700 -0.030 0.000 2.498 154 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 154 S CA 0.000 58.175 58.200 -0.042 0.000 1.107 154 S CB 0.000 63.160 63.200 -0.067 0.000 0.593 154 S HN 0.000 nan 8.310 nan 0.000 0.517