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 1w4r_1_F DATA FIRST_RESID 18 DATA SEQUENCE RGQIQVILGP MFSGKSTELM RRVRRFQIAQ YKCLVIKYAK DTRYXXXXXX DATA SEQUENCE XXXXXXXALP ACLLRDVAQE ALGVAVIGID EGQFFPDIVE FCEAMANAGK DATA SEQUENCE TVIVAALDGT FQRKPFGAIL NLVPLAESVV KLTAVCMECF REAAYTKRLG DATA SEQUENCE TEKEVEVIGG ADKYHSVCRL CYFK 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 18 R HA 0.000 nan 4.340 nan 0.000 0.208 18 R C 0.000 176.284 176.300 -0.027 0.000 0.893 18 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 18 R CB 0.000 30.304 30.300 0.007 0.000 0.687 19 G N 2.268 111.044 108.800 -0.040 0.000 2.503 19 G HA2 0.458 4.418 3.960 -0.000 0.000 0.257 19 G HA3 0.458 4.418 3.960 -0.000 0.000 0.257 19 G C -0.422 174.444 174.900 -0.057 0.000 1.214 19 G CA 0.053 45.115 45.100 -0.063 0.000 0.839 19 G HN 0.457 nan 8.290 nan 0.000 0.559 20 Q N -0.736 119.022 119.800 -0.071 0.000 2.702 20 Q HA 0.543 4.883 4.340 -0.000 0.000 0.289 20 Q C -1.790 174.174 176.000 -0.060 0.000 0.923 20 Q CA -0.963 54.808 55.803 -0.054 0.000 0.787 20 Q CB 1.327 30.042 28.738 -0.038 0.000 1.476 20 Q HN 0.431 nan 8.270 nan 0.000 0.402 21 I N 1.348 121.894 120.570 -0.040 0.000 2.436 21 I HA 0.351 4.521 4.170 -0.000 0.000 0.289 21 I C -0.819 175.286 176.117 -0.020 0.000 1.010 21 I CA -0.704 60.577 61.300 -0.032 0.000 1.098 21 I CB 2.114 40.100 38.000 -0.024 0.000 1.266 21 I HN 0.530 nan 8.210 nan 0.000 0.434 22 Q N 5.240 125.031 119.800 -0.016 0.000 2.337 22 Q HA 0.673 5.013 4.340 -0.000 0.000 0.266 22 Q C -1.295 174.700 176.000 -0.007 0.000 1.023 22 Q CA -0.860 54.939 55.803 -0.006 0.000 0.829 22 Q CB 3.350 32.092 28.738 0.007 0.000 1.306 22 Q HN 0.386 nan 8.270 nan 0.000 0.449 23 V N 3.399 123.308 119.914 -0.009 0.000 2.540 23 V HA 0.495 4.615 4.120 -0.000 0.000 0.302 23 V C -0.502 175.582 176.094 -0.017 0.000 1.035 23 V CA -0.663 61.628 62.300 -0.015 0.000 0.873 23 V CB 1.635 33.448 31.823 -0.018 0.000 0.992 23 V HN 0.670 nan 8.190 nan 0.000 0.428 24 I N 5.839 126.395 120.570 -0.022 0.000 2.428 24 I HA 0.408 4.578 4.170 -0.000 0.000 0.279 24 I C -0.298 175.795 176.117 -0.041 0.000 1.040 24 I CA -0.006 61.278 61.300 -0.026 0.000 1.171 24 I CB 0.907 38.895 38.000 -0.019 0.000 1.312 24 I HN 0.379 nan 8.210 nan 0.000 0.470 25 L N 5.030 126.228 121.223 -0.042 0.000 2.400 25 L HA 0.956 5.296 4.340 -0.000 0.000 0.264 25 L C 0.646 177.481 176.870 -0.057 0.000 1.061 25 L CA -0.579 54.228 54.840 -0.054 0.000 0.799 25 L CB 1.544 43.576 42.059 -0.045 0.000 1.240 25 L HN 0.701 nan 8.230 nan 0.000 0.461 26 G N 0.126 108.886 108.800 -0.068 0.000 2.328 26 G HA2 0.247 4.207 3.960 -0.000 0.000 0.299 26 G HA3 0.247 4.207 3.960 -0.000 0.000 0.299 26 G C -3.248 171.602 174.900 -0.082 0.000 1.435 26 G CA -0.705 44.351 45.100 -0.074 0.000 0.865 26 G HN 0.321 nan 8.290 nan 0.000 0.601 27 P HA 0.306 nan 4.420 nan 0.000 0.277 27 P C 0.390 177.611 177.300 -0.132 0.000 1.276 27 P CA -0.345 62.712 63.100 -0.073 0.000 0.788 27 P CB 0.601 32.277 31.700 -0.041 0.000 1.114 28 M N -0.722 118.741 119.600 -0.229 0.000 2.250 28 M HA 0.068 4.548 4.480 -0.000 0.000 0.325 28 M C 0.185 176.235 176.300 -0.415 0.000 1.084 28 M CA 0.806 55.767 55.300 -0.565 0.000 1.161 28 M CB -0.763 31.206 32.600 -1.051 0.000 1.481 28 M HN 0.330 nan 8.290 nan 0.000 0.449 29 F N -1.198 118.768 119.950 0.026 0.000 2.926 29 F HA -0.258 4.269 4.527 -0.000 0.000 0.288 29 F C 1.354 177.167 175.800 0.022 0.000 0.756 29 F CA 0.764 58.787 58.000 0.038 0.000 1.292 29 F CB -2.822 36.214 39.000 0.061 0.000 1.482 29 F HN 0.690 nan 8.300 nan 0.000 0.400 30 S N -1.042 114.702 115.700 0.074 0.000 2.540 30 S HA 0.521 4.991 4.470 -0.000 0.000 0.218 30 S C 1.632 176.251 174.600 0.032 0.000 0.977 30 S CA 0.490 58.718 58.200 0.047 0.000 0.918 30 S CB 0.836 64.036 63.200 -0.001 0.000 0.806 30 S HN 1.840 nan 8.310 nan 0.000 0.496 31 G N 2.119 110.940 108.800 0.035 0.000 2.182 31 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.248 31 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.248 31 G C 0.631 175.533 174.900 0.005 0.000 1.042 31 G CA 0.472 45.588 45.100 0.027 0.000 0.775 31 G HN 0.525 nan 8.290 nan 0.000 0.501 32 K N 0.137 120.529 120.400 -0.015 0.000 2.063 32 K HA -0.075 4.245 4.320 -0.000 0.000 0.208 32 K C 2.655 179.248 176.600 -0.012 0.000 1.048 32 K CA 1.661 57.934 56.287 -0.023 0.000 0.928 32 K CB -0.245 32.227 32.500 -0.048 0.000 0.713 32 K HN 0.363 nan 8.250 nan 0.000 0.442 33 S N 0.520 116.215 115.700 -0.009 0.000 2.382 33 S HA -0.126 4.344 4.470 -0.000 0.000 0.228 33 S C 2.017 176.622 174.600 0.008 0.000 1.027 33 S CA 1.663 59.864 58.200 0.002 0.000 0.991 33 S CB -0.316 62.888 63.200 0.006 0.000 0.823 33 S HN 0.351 nan 8.310 nan 0.000 0.469 34 T N 1.450 116.010 114.554 0.010 0.000 2.777 34 T HA -0.081 4.269 4.350 -0.000 0.000 0.266 34 T C 1.889 176.596 174.700 0.011 0.000 1.040 34 T CA 1.498 63.606 62.100 0.012 0.000 1.141 34 T CB -0.302 68.576 68.868 0.017 0.000 0.868 34 T HN 0.395 nan 8.240 nan 0.000 0.444 35 E N 1.153 121.358 120.200 0.008 0.000 2.110 35 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 35 E C 1.991 178.599 176.600 0.013 0.000 0.988 35 E CA 0.665 57.069 56.400 0.007 0.000 0.804 35 E CB -0.585 29.117 29.700 0.002 0.000 0.745 35 E HN 0.338 nan 8.360 nan 0.000 0.458 36 L N -0.135 121.096 121.223 0.013 0.000 2.012 36 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 36 L C 2.066 178.954 176.870 0.030 0.000 1.073 36 L CA 1.943 56.795 54.840 0.020 0.000 0.748 36 L CB -0.546 41.521 42.059 0.013 0.000 0.891 36 L HN 0.204 nan 8.230 nan 0.000 0.431 37 M N -0.763 118.852 119.600 0.024 0.000 2.229 37 M HA -0.145 4.335 4.480 -0.000 0.000 0.264 37 M C 2.418 178.737 176.300 0.031 0.000 1.063 37 M CA 1.399 56.716 55.300 0.028 0.000 1.114 37 M CB -1.332 31.280 32.600 0.020 0.000 1.387 37 M HN 0.364 nan 8.290 nan 0.000 0.420 38 R N 0.375 120.888 120.500 0.021 0.000 2.083 38 R HA -0.146 4.194 4.340 -0.000 0.000 0.237 38 R C 2.289 178.598 176.300 0.015 0.000 1.137 38 R CA 1.608 57.716 56.100 0.012 0.000 0.951 38 R CB -0.013 30.289 30.300 0.003 0.000 0.851 38 R HN 0.326 nan 8.270 nan 0.000 0.434 39 R N -0.375 120.146 120.500 0.034 0.000 2.075 39 R HA -0.071 4.269 4.340 -0.000 0.000 0.232 39 R C 2.316 178.710 176.300 0.156 0.000 1.126 39 R CA 1.481 57.620 56.100 0.064 0.000 0.963 39 R CB -0.287 30.069 30.300 0.093 0.000 0.858 39 R HN 0.119 nan 8.270 nan 0.000 0.435 40 V N 1.089 121.092 119.914 0.148 0.000 2.358 40 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 40 V C 2.297 178.498 176.094 0.178 0.000 1.047 40 V CA 1.598 64.014 62.300 0.194 0.000 1.035 40 V CB -0.469 31.412 31.823 0.097 0.000 0.658 40 V HN 0.286 nan 8.190 nan 0.000 0.452 41 R N -0.228 120.328 120.500 0.093 0.000 2.120 41 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 41 R C 2.501 178.825 176.300 0.041 0.000 1.123 41 R CA 1.228 57.366 56.100 0.064 0.000 0.975 41 R CB -0.307 30.014 30.300 0.035 0.000 0.866 41 R HN 0.485 nan 8.270 nan 0.000 0.446 42 R N -0.390 120.097 120.500 -0.021 0.000 2.096 42 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 42 R C 1.900 178.102 176.300 -0.163 0.000 1.127 42 R CA 1.526 57.542 56.100 -0.141 0.000 0.968 42 R CB -0.254 29.865 30.300 -0.300 0.000 0.861 42 R HN 0.152 nan 8.270 nan 0.000 0.440 43 F N 0.556 120.501 119.950 -0.009 0.000 2.206 43 F HA -0.100 4.427 4.527 -0.000 0.000 0.298 43 F C 2.704 178.602 175.800 0.163 0.000 1.090 43 F CA 1.143 59.146 58.000 0.006 0.000 1.323 43 F CB -0.378 38.509 39.000 -0.188 0.000 1.028 43 F HN 0.053 nan 8.300 nan 0.000 0.492 44 Q N 0.207 120.168 119.800 0.269 0.000 2.079 44 Q HA -0.201 4.139 4.340 -0.000 0.000 0.200 44 Q C 2.206 178.291 176.000 0.141 0.000 0.974 44 Q CA 1.459 57.378 55.803 0.194 0.000 0.840 44 Q CB -0.302 28.513 28.738 0.128 0.000 0.898 44 Q HN 0.433 nan 8.270 nan 0.000 0.430 45 I N 0.339 120.970 120.570 0.102 0.000 2.676 45 I HA -0.094 4.076 4.170 -0.000 0.000 0.259 45 I C 1.525 177.686 176.117 0.072 0.000 1.194 45 I CA 0.958 62.297 61.300 0.064 0.000 1.473 45 I CB -0.031 37.988 38.000 0.032 0.000 1.096 45 I HN 0.186 nan 8.210 nan 0.000 0.443 46 A N -0.440 122.455 122.820 0.124 0.000 2.276 46 A HA 0.095 4.415 4.320 -0.000 0.000 0.212 46 A C 0.873 178.521 177.584 0.108 0.000 1.230 46 A CA 0.148 52.269 52.037 0.140 0.000 0.844 46 A CB -0.248 18.886 19.000 0.224 0.000 0.860 46 A HN 0.525 nan 8.150 nan 0.000 0.486 47 Q N -3.106 116.755 119.800 0.102 0.000 2.466 47 Q HA -0.201 4.139 4.340 -0.000 0.000 0.248 47 Q C -0.976 175.014 176.000 -0.016 0.000 0.791 47 Q CA 0.926 56.741 55.803 0.020 0.000 1.225 47 Q CB -2.900 25.810 28.738 -0.046 0.000 1.418 47 Q HN 0.734 nan 8.270 nan 0.000 0.662 48 Y N 1.196 121.545 120.300 0.082 0.000 2.336 48 Y HA 0.216 4.766 4.550 -0.000 0.000 0.331 48 Y C 1.369 177.295 175.900 0.043 0.000 1.211 48 Y CA 0.111 58.254 58.100 0.071 0.000 1.346 48 Y CB 0.700 39.231 38.460 0.118 0.000 1.271 48 Y HN -0.164 nan 8.280 nan 0.000 0.538 49 K N 2.746 123.243 120.400 0.162 0.000 2.339 49 K HA 0.318 4.638 4.320 -0.000 0.000 0.286 49 K C -1.077 175.577 176.600 0.090 0.000 1.050 49 K CA -0.145 56.200 56.287 0.097 0.000 0.956 49 K CB 0.250 32.782 32.500 0.054 0.000 0.990 49 K HN 0.572 nan 8.250 nan 0.000 0.475 50 C N 3.467 122.808 119.300 0.068 0.000 2.634 50 C HA 0.599 5.059 4.460 -0.000 0.000 0.313 50 C C -0.933 174.074 174.990 0.028 0.000 1.198 50 C CA -1.041 58.001 59.018 0.040 0.000 1.605 50 C CB 0.954 28.731 27.740 0.061 0.000 2.196 50 C HN 0.714 nan 8.230 nan 0.000 0.486 51 L N 2.768 124.001 121.223 0.016 0.000 2.408 51 L HA 0.875 5.215 4.340 -0.000 0.000 0.268 51 L C -1.048 175.829 176.870 0.012 0.000 0.986 51 L CA -0.143 54.707 54.840 0.018 0.000 0.820 51 L CB 1.821 43.894 42.059 0.023 0.000 1.303 51 L HN 0.527 nan 8.230 nan 0.000 0.411 52 V N 5.975 125.895 119.914 0.011 0.000 2.495 52 V HA 0.551 4.671 4.120 -0.000 0.000 0.298 52 V C -0.108 175.986 176.094 -0.000 0.000 1.031 52 V CA -0.421 61.883 62.300 0.007 0.000 0.871 52 V CB 1.704 33.537 31.823 0.016 0.000 0.988 52 V HN 0.634 nan 8.190 nan 0.000 0.432 53 I N 5.123 125.682 120.570 -0.019 0.000 2.441 53 I HA 0.558 4.728 4.170 -0.000 0.000 0.295 53 I C -0.153 176.000 176.117 0.060 0.000 0.994 53 I CA -0.570 60.713 61.300 -0.029 0.000 1.144 53 I CB 1.868 39.755 38.000 -0.188 0.000 1.314 53 I HN 0.705 nan 8.210 nan 0.000 0.445 54 K N 4.731 125.213 120.400 0.137 0.000 2.340 54 K HA 0.428 4.748 4.320 -0.000 0.000 0.244 54 K C -1.067 175.759 176.600 0.377 0.000 0.973 54 K CA -0.897 55.528 56.287 0.230 0.000 0.828 54 K CB 1.546 34.119 32.500 0.122 0.000 1.226 54 K HN 0.329 nan 8.250 nan 0.000 0.437 55 Y N 1.940 122.347 120.300 0.179 0.000 2.605 55 Y HA 0.163 4.713 4.550 -0.000 0.000 0.336 55 Y C 1.159 177.012 175.900 -0.077 0.000 1.111 55 Y CA -0.207 57.853 58.100 -0.066 0.000 1.422 55 Y CB 0.518 38.827 38.460 -0.251 0.000 1.193 55 Y HN 0.881 nan 8.280 nan 0.000 0.526 56 A N 6.001 128.608 122.820 -0.354 0.000 1.972 56 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 56 A C 2.048 179.313 177.584 -0.532 0.000 1.169 56 A CA 1.593 53.426 52.037 -0.340 0.000 0.635 56 A CB -0.281 18.596 19.000 -0.205 0.000 0.810 56 A HN 0.827 nan 8.150 nan 0.000 0.446 57 K N -0.393 119.363 120.400 -1.073 0.000 2.365 57 K HA -0.034 4.286 4.320 -0.000 0.000 0.197 57 K C -0.109 176.192 176.600 -0.500 0.000 1.042 57 K CA 0.403 56.223 56.287 -0.778 0.000 0.987 57 K CB 0.075 32.048 32.500 -0.879 0.000 0.779 57 K HN 0.294 nan 8.250 nan 0.000 0.484 58 D N 1.857 121.991 120.400 -0.444 0.000 2.453 58 D HA -0.004 4.636 4.640 -0.000 0.000 0.223 58 D C 0.334 176.582 176.300 -0.088 0.000 1.183 58 D CA 0.147 54.058 54.000 -0.148 0.000 0.933 58 D CB 0.881 41.688 40.800 0.012 0.000 1.038 58 D HN 0.123 nan 8.370 nan 0.000 0.513 59 T N 0.348 114.861 114.554 -0.067 0.000 3.163 59 T HA 0.203 4.553 4.350 -0.000 0.000 0.252 59 T C 1.000 175.717 174.700 0.029 0.000 1.056 59 T CA -0.480 61.602 62.100 -0.029 0.000 0.947 59 T CB 0.123 68.968 68.868 -0.038 0.000 1.016 59 T HN 0.146 nan 8.240 nan 0.000 0.554 60 R N 0.914 121.442 120.500 0.047 0.000 2.640 60 R HA 0.218 4.558 4.340 -0.000 0.000 0.270 60 R C 0.086 176.463 176.300 0.127 0.000 1.024 60 R CA -0.487 55.673 56.100 0.100 0.000 1.085 60 R CB 0.184 30.549 30.300 0.109 0.000 0.963 60 R HN 0.316 nan 8.270 nan 0.000 0.426 76 L N 5.082 126.314 121.223 0.015 0.000 2.361 76 L HA 0.492 4.832 4.340 -0.000 0.000 0.278 76 L C -1.884 175.003 176.870 0.028 0.000 1.113 76 L CA -1.280 53.568 54.840 0.014 0.000 0.849 76 L CB 0.403 42.466 42.059 0.007 0.000 1.155 76 L HN 0.522 nan 8.230 nan 0.000 0.452 77 P HA 0.416 nan 4.420 nan 0.000 0.275 77 P C -1.479 175.859 177.300 0.064 0.000 1.228 77 P CA -0.438 62.688 63.100 0.042 0.000 0.786 77 P CB 1.426 33.124 31.700 -0.002 0.000 0.927 78 A N 1.571 124.475 122.820 0.141 0.000 2.605 78 A HA 0.467 4.787 4.320 -0.000 0.000 0.294 78 A C 0.254 178.030 177.584 0.320 0.000 1.062 78 A CA -0.493 51.660 52.037 0.193 0.000 0.682 78 A CB 0.393 19.490 19.000 0.162 0.000 1.278 78 A HN 0.498 nan 8.150 nan 0.000 0.410 79 C N 0.453 119.894 119.300 0.234 0.000 3.065 79 C HA 0.506 4.965 4.460 -0.000 0.000 0.285 79 C C 0.268 175.462 174.990 0.340 0.000 1.257 79 C CA 0.150 59.319 59.018 0.252 0.000 1.691 79 C CB -1.355 26.444 27.740 0.100 0.000 2.089 79 C HN 0.586 nan 8.230 nan 0.000 0.630 80 L N 0.309 121.722 121.223 0.317 0.000 2.408 80 L HA 0.370 4.710 4.340 -0.000 0.000 0.268 80 L C 0.518 177.443 176.870 0.091 0.000 0.986 80 L CA -0.481 54.514 54.840 0.258 0.000 0.820 80 L CB 1.817 43.956 42.059 0.134 0.000 1.303 80 L HN 0.083 nan 8.230 nan 0.000 0.411 81 L N 1.571 122.718 121.223 -0.127 0.000 2.201 81 L HA -0.068 4.272 4.340 -0.000 0.000 0.212 81 L C 2.512 179.240 176.870 -0.235 0.000 1.105 81 L CA 1.086 55.587 54.840 -0.566 0.000 0.775 81 L CB -0.403 40.939 42.059 -1.195 0.000 0.913 81 L HN 0.692 nan 8.230 nan 0.000 0.440 82 R N 0.496 120.992 120.500 -0.008 0.000 2.117 82 R HA -0.217 4.123 4.340 -0.000 0.000 0.243 82 R C 1.655 177.991 176.300 0.061 0.000 1.143 82 R CA 1.876 58.029 56.100 0.087 0.000 0.968 82 R CB -0.168 30.181 30.300 0.081 0.000 0.863 82 R HN 0.325 nan 8.270 nan 0.000 0.444 83 D N -0.348 120.071 120.400 0.031 0.000 2.263 83 D HA -0.105 4.535 4.640 -0.000 0.000 0.208 83 D C 1.275 177.590 176.300 0.025 0.000 0.971 83 D CA 1.372 55.391 54.000 0.032 0.000 0.867 83 D CB 0.280 41.103 40.800 0.038 0.000 0.929 83 D HN 0.330 nan 8.370 nan 0.000 0.492 84 V N -3.166 116.753 119.914 0.009 0.000 3.085 84 V HA 0.559 4.679 4.120 -0.000 0.000 0.345 84 V C 1.690 177.846 176.094 0.103 0.000 1.397 84 V CA 0.133 62.449 62.300 0.026 0.000 1.165 84 V CB 0.171 31.981 31.823 -0.022 0.000 1.153 84 V HN -0.034 nan 8.190 nan 0.000 0.495 85 A N 0.506 123.414 122.820 0.147 0.000 1.908 85 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 85 A C 2.175 179.815 177.584 0.094 0.000 1.181 85 A CA 2.383 54.536 52.037 0.195 0.000 0.627 85 A CB -0.430 18.662 19.000 0.153 0.000 0.818 85 A HN 0.651 nan 8.150 nan 0.000 0.445 86 Q N -0.558 119.279 119.800 0.061 0.000 2.050 86 Q HA -0.255 4.085 4.340 -0.000 0.000 0.202 86 Q C 1.894 177.913 176.000 0.032 0.000 0.980 86 Q CA 2.037 57.860 55.803 0.035 0.000 0.840 86 Q CB -0.123 28.631 28.738 0.027 0.000 0.898 86 Q HN 0.736 nan 8.270 nan 0.000 0.424 87 E N 0.251 120.475 120.200 0.041 0.000 2.077 87 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 87 E C 1.790 178.414 176.600 0.041 0.000 0.989 87 E CA 1.328 57.749 56.400 0.035 0.000 0.800 87 E CB -0.241 29.479 29.700 0.033 0.000 0.746 87 E HN 0.486 nan 8.360 nan 0.000 0.452 88 A N 0.609 123.472 122.820 0.072 0.000 1.969 88 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 88 A C 2.121 179.704 177.584 -0.001 0.000 1.169 88 A CA 0.878 52.959 52.037 0.073 0.000 0.635 88 A CB -0.549 18.574 19.000 0.206 0.000 0.810 88 A HN 0.191 nan 8.150 nan 0.000 0.445 89 L N -0.796 120.421 121.223 -0.011 0.000 2.265 89 L HA -0.106 4.234 4.340 -0.000 0.000 0.215 89 L C 2.306 179.162 176.870 -0.023 0.000 1.117 89 L CA 0.864 55.681 54.840 -0.037 0.000 0.782 89 L CB -0.297 41.744 42.059 -0.030 0.000 0.914 89 L HN 0.512 nan 8.230 nan 0.000 0.441 90 G N -0.651 108.146 108.800 -0.007 0.000 3.233 90 G HA2 0.266 4.226 3.960 -0.000 0.000 0.227 90 G HA3 0.266 4.226 3.960 -0.000 0.000 0.227 90 G C 0.278 175.179 174.900 0.002 0.000 1.175 90 G CA 0.422 45.521 45.100 -0.002 0.000 0.781 90 G HN 0.171 nan 8.290 nan 0.000 0.542 91 V N -4.126 115.787 119.914 -0.002 0.000 3.126 91 V HA 0.890 5.010 4.120 -0.000 0.000 0.314 91 V C 0.776 176.866 176.094 -0.007 0.000 1.138 91 V CA -0.238 62.066 62.300 0.005 0.000 1.034 91 V CB 1.475 33.303 31.823 0.009 0.000 1.075 91 V HN 0.061 nan 8.190 nan 0.000 0.442 92 A N 1.003 123.831 122.820 0.013 0.000 2.014 92 A HA 0.631 4.951 4.320 -0.000 0.000 0.210 92 A C 0.697 178.203 177.584 -0.130 0.000 1.188 92 A CA 0.791 52.829 52.037 0.002 0.000 0.731 92 A CB 0.070 19.177 19.000 0.178 0.000 0.858 92 A HN 1.102 nan 8.150 nan 0.000 0.464 93 V N 1.099 120.925 119.914 -0.146 0.000 2.525 93 V HA 0.454 4.574 4.120 -0.000 0.000 0.299 93 V C -1.105 174.910 176.094 -0.131 0.000 1.034 93 V CA -0.296 61.843 62.300 -0.268 0.000 0.863 93 V CB 1.483 33.044 31.823 -0.436 0.000 0.999 93 V HN 0.335 nan 8.190 nan 0.000 0.423 94 I N 3.758 124.262 120.570 -0.109 0.000 2.389 94 I HA 0.666 4.836 4.170 -0.000 0.000 0.288 94 I C 0.689 176.793 176.117 -0.022 0.000 0.999 94 I CA -0.320 60.965 61.300 -0.024 0.000 1.129 94 I CB 1.993 40.022 38.000 0.048 0.000 1.288 94 I HN 0.710 nan 8.210 nan 0.000 0.444 95 G N 6.890 115.683 108.800 -0.010 0.000 2.356 95 G HA2 0.779 4.739 3.960 -0.000 0.000 0.322 95 G HA3 0.779 4.739 3.960 -0.000 0.000 0.322 95 G C -0.770 174.120 174.900 -0.017 0.000 1.125 95 G CA -0.424 44.672 45.100 -0.006 0.000 0.885 95 G HN 0.500 nan 8.290 nan 0.000 0.467 96 I N 1.560 122.116 120.570 -0.023 0.000 2.447 96 I HA 0.223 4.393 4.170 -0.000 0.000 0.287 96 I C -1.069 175.061 176.117 0.022 0.000 1.023 96 I CA -0.729 60.544 61.300 -0.046 0.000 1.083 96 I CB 2.246 40.170 38.000 -0.125 0.000 1.245 96 I HN 0.370 nan 8.210 nan 0.000 0.434 97 D N 5.414 125.861 120.400 0.079 0.000 2.193 97 D HA 0.248 4.888 4.640 -0.000 0.000 0.249 97 D C -0.142 176.253 176.300 0.158 0.000 1.034 97 D CA 0.207 54.261 54.000 0.089 0.000 0.902 97 D CB 0.972 41.822 40.800 0.083 0.000 1.182 97 D HN 0.549 nan 8.370 nan 0.000 0.436 98 E N 1.540 121.772 120.200 0.053 0.000 2.320 98 E HA -0.203 4.147 4.350 -0.000 0.000 0.234 98 E C 0.957 177.524 176.600 -0.055 0.000 1.183 98 E CA 0.402 56.785 56.400 -0.028 0.000 0.713 98 E CB -1.417 28.359 29.700 0.128 0.000 1.226 98 E HN 0.686 nan 8.360 nan 0.000 0.382 99 G N 1.502 110.291 108.800 -0.018 0.000 2.479 99 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.220 99 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.220 99 G C 1.489 176.336 174.900 -0.087 0.000 1.115 99 G CA 1.004 46.153 45.100 0.083 0.000 0.757 99 G HN 0.478 nan 8.290 nan 0.000 0.560 100 Q N -0.182 119.358 119.800 -0.433 0.000 2.291 100 Q HA -0.075 4.265 4.340 -0.000 0.000 0.206 100 Q C 1.680 177.265 176.000 -0.692 0.000 0.976 100 Q CA 0.927 56.328 55.803 -0.670 0.000 0.875 100 Q CB -0.627 27.312 28.738 -1.331 0.000 0.927 100 Q HN 0.462 nan 8.270 nan 0.000 0.450 101 F N 0.004 119.550 119.950 -0.673 0.000 2.789 101 F HA 0.242 4.769 4.527 -0.000 0.000 0.300 101 F C 0.230 175.521 175.800 -0.848 0.000 1.132 101 F CA -0.454 56.965 58.000 -0.970 0.000 1.404 101 F CB 0.077 37.929 39.000 -1.914 0.000 1.114 101 F HN -0.135 nan 8.300 nan 0.000 0.584 102 F N 2.188 122.043 119.950 -0.159 0.000 2.391 102 F HA 0.318 4.845 4.527 -0.000 0.000 0.359 102 F C -1.316 174.458 175.800 -0.044 0.000 1.122 102 F CA -2.860 55.091 58.000 -0.080 0.000 1.120 102 F CB 0.502 39.440 39.000 -0.103 0.000 1.142 102 F HN -0.221 nan 8.300 nan 0.000 0.483 103 P HA -0.138 nan 4.420 nan 0.000 0.222 103 P C 0.376 177.737 177.300 0.103 0.000 1.147 103 P CA 1.190 64.350 63.100 0.100 0.000 0.790 103 P CB 0.106 31.859 31.700 0.088 0.000 0.780 104 D N -1.343 119.133 120.400 0.126 0.000 2.427 104 D HA 0.015 4.655 4.640 -0.000 0.000 0.224 104 D C 1.519 177.882 176.300 0.105 0.000 1.157 104 D CA -0.703 53.360 54.000 0.105 0.000 0.828 104 D CB -0.926 39.935 40.800 0.102 0.000 0.974 104 D HN 0.014 nan 8.370 nan 0.000 0.498 105 I N 0.477 121.107 120.570 0.100 0.000 2.151 105 I HA -0.309 3.860 4.170 -0.000 0.000 0.243 105 I C 1.878 178.054 176.117 0.098 0.000 1.080 105 I CA 1.339 62.686 61.300 0.078 0.000 1.339 105 I CB 0.001 38.045 38.000 0.074 0.000 1.039 105 I HN -0.023 nan 8.210 nan 0.000 0.409 106 V N 0.333 120.292 119.914 0.075 0.000 2.307 106 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 106 V C 2.450 178.583 176.094 0.064 0.000 1.045 106 V CA 2.080 64.415 62.300 0.058 0.000 1.024 106 V CB -0.823 31.023 31.823 0.039 0.000 0.651 106 V HN 0.393 nan 8.190 nan 0.000 0.449 107 E N -0.234 120.012 120.200 0.077 0.000 2.077 107 E HA -0.210 4.139 4.350 -0.000 0.000 0.193 107 E C 1.829 178.478 176.600 0.082 0.000 0.989 107 E CA 1.516 57.956 56.400 0.067 0.000 0.800 107 E CB -0.441 29.302 29.700 0.072 0.000 0.746 107 E HN 0.633 nan 8.360 nan 0.000 0.452 108 F N 0.212 120.142 119.950 -0.032 0.000 2.113 108 F HA -0.191 4.336 4.527 -0.000 0.000 0.297 108 F C 1.973 177.737 175.800 -0.060 0.000 1.103 108 F CA 1.202 59.169 58.000 -0.054 0.000 1.248 108 F CB -0.335 38.615 39.000 -0.084 0.000 0.999 108 F HN 0.026 nan 8.300 nan 0.000 0.475 109 C N 0.290 119.673 119.300 0.139 0.000 2.429 109 C HA -0.146 4.314 4.460 -0.000 0.000 0.277 109 C C 2.666 177.606 174.990 -0.084 0.000 1.262 109 C CA 1.418 60.447 59.018 0.020 0.000 1.733 109 C CB -1.082 26.700 27.740 0.070 0.000 2.010 109 C HN 0.596 nan 8.230 nan 0.000 0.483 110 E N 1.382 121.552 120.200 -0.050 0.000 2.072 110 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 110 E C 2.134 178.674 176.600 -0.100 0.000 0.985 110 E CA 1.634 57.998 56.400 -0.060 0.000 0.801 110 E CB -0.353 29.330 29.700 -0.029 0.000 0.750 110 E HN 0.495 nan 8.360 nan 0.000 0.452 111 A N 0.550 123.293 122.820 -0.127 0.000 1.883 111 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 111 A C 2.186 179.643 177.584 -0.212 0.000 1.186 111 A CA 2.079 54.024 52.037 -0.154 0.000 0.624 111 A CB -0.507 18.396 19.000 -0.161 0.000 0.822 111 A HN 0.298 nan 8.150 nan 0.000 0.444 112 M N -0.668 118.732 119.600 -0.333 0.000 2.156 112 M HA -0.027 4.453 4.480 -0.000 0.000 0.264 112 M C 2.524 178.699 176.300 -0.208 0.000 1.067 112 M CA 1.521 56.614 55.300 -0.344 0.000 1.131 112 M CB -1.525 30.744 32.600 -0.551 0.000 1.368 112 M HN 0.479 nan 8.290 nan 0.000 0.416 113 A N 0.814 123.533 122.820 -0.169 0.000 1.930 113 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 113 A C 1.924 179.452 177.584 -0.092 0.000 1.175 113 A CA 1.549 53.517 52.037 -0.115 0.000 0.627 113 A CB -0.694 18.253 19.000 -0.087 0.000 0.815 113 A HN 0.478 nan 8.150 nan 0.000 0.443 114 N N 0.175 118.821 118.700 -0.090 0.000 2.459 114 N HA 0.027 4.767 4.740 -0.000 0.000 0.181 114 N C 1.346 176.815 175.510 -0.069 0.000 1.046 114 N CA 1.052 54.061 53.050 -0.068 0.000 0.904 114 N CB -0.248 38.203 38.487 -0.060 0.000 0.964 114 N HN 0.476 nan 8.380 nan 0.000 0.444 115 A N -0.394 122.373 122.820 -0.089 0.000 2.275 115 A HA 0.461 4.781 4.320 -0.000 0.000 0.212 115 A C 1.449 178.991 177.584 -0.071 0.000 1.201 115 A CA 0.644 52.632 52.037 -0.080 0.000 0.843 115 A CB -0.114 18.825 19.000 -0.101 0.000 0.873 115 A HN 0.263 nan 8.150 nan 0.000 0.492 116 G N -0.896 107.861 108.800 -0.072 0.000 2.176 116 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.232 116 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.232 116 G C 0.110 174.965 174.900 -0.075 0.000 0.986 116 G CA 0.256 45.321 45.100 -0.058 0.000 0.643 116 G HN 0.479 nan 8.290 nan 0.000 0.522 117 K N 1.138 121.475 120.400 -0.105 0.000 2.154 117 K HA 0.615 4.935 4.320 -0.000 0.000 0.264 117 K C 0.424 176.930 176.600 -0.158 0.000 1.008 117 K CA 0.090 56.298 56.287 -0.132 0.000 0.937 117 K CB 0.855 33.266 32.500 -0.148 0.000 1.002 117 K HN 0.051 nan 8.250 nan 0.000 0.469 118 T N 1.893 116.310 114.554 -0.228 0.000 2.729 118 T HA 0.302 4.652 4.350 -0.000 0.000 0.296 118 T C -0.641 173.929 174.700 -0.217 0.000 0.928 118 T CA -0.596 61.344 62.100 -0.266 0.000 1.045 118 T CB 0.255 68.822 68.868 -0.502 0.000 0.902 118 T HN 0.131 nan 8.240 nan 0.000 0.500 119 V N 6.143 125.976 119.914 -0.135 0.000 2.384 119 V HA 0.516 4.636 4.120 -0.000 0.000 0.287 119 V C -0.088 175.975 176.094 -0.051 0.000 1.020 119 V CA -0.825 61.428 62.300 -0.077 0.000 0.850 119 V CB 1.323 33.120 31.823 -0.043 0.000 0.987 119 V HN 0.773 nan 8.190 nan 0.000 0.436 120 I N 5.071 125.619 120.570 -0.036 0.000 2.389 120 I HA 0.558 4.728 4.170 -0.000 0.000 0.288 120 I C -0.788 175.325 176.117 -0.006 0.000 0.999 120 I CA -0.824 60.467 61.300 -0.015 0.000 1.129 120 I CB 2.069 40.069 38.000 -0.002 0.000 1.288 120 I HN 0.266 nan 8.210 nan 0.000 0.444 121 V N 5.229 125.139 119.914 -0.007 0.000 2.444 121 V HA 0.613 4.733 4.120 -0.000 0.000 0.294 121 V C 0.258 176.341 176.094 -0.018 0.000 1.022 121 V CA -0.610 61.684 62.300 -0.011 0.000 0.850 121 V CB 1.652 33.468 31.823 -0.011 0.000 0.992 121 V HN 0.831 nan 8.190 nan 0.000 0.426 122 A N 4.042 126.851 122.820 -0.018 0.000 2.301 122 A HA 0.957 5.277 4.320 -0.000 0.000 0.298 122 A C 0.126 177.670 177.584 -0.067 0.000 1.185 122 A CA 0.138 52.153 52.037 -0.035 0.000 0.830 122 A CB 0.895 19.881 19.000 -0.024 0.000 1.112 122 A HN 1.625 nan 8.150 nan 0.000 0.508 123 A N 2.216 124.975 122.820 -0.102 0.000 2.605 123 A HA 0.603 4.923 4.320 -0.000 0.000 0.294 123 A C -0.858 176.612 177.584 -0.189 0.000 1.062 123 A CA -0.627 51.302 52.037 -0.179 0.000 0.682 123 A CB 0.536 19.427 19.000 -0.180 0.000 1.278 123 A HN 0.814 nan 8.150 nan 0.000 0.410 124 L N 2.062 123.114 121.223 -0.285 0.000 2.453 124 L HA 0.151 4.491 4.340 -0.000 0.000 0.272 124 L C 1.216 178.018 176.870 -0.114 0.000 1.182 124 L CA -0.291 54.432 54.840 -0.195 0.000 0.858 124 L CB 0.620 42.553 42.059 -0.209 0.000 1.120 124 L HN 0.994 nan 8.230 nan 0.000 0.474 125 D N 1.165 121.543 120.400 -0.036 0.000 2.213 125 D HA 0.008 4.648 4.640 -0.000 0.000 0.205 125 D C 0.681 177.018 176.300 0.061 0.000 0.961 125 D CA 0.452 54.452 54.000 0.000 0.000 0.853 125 D CB 0.306 41.100 40.800 -0.010 0.000 0.967 125 D HN 0.508 nan 8.370 nan 0.000 0.496 126 G N 0.155 109.008 108.800 0.088 0.000 2.571 126 G HA2 0.478 4.438 3.960 -0.000 0.000 0.304 126 G HA3 0.478 4.438 3.960 -0.000 0.000 0.304 126 G C -0.053 174.914 174.900 0.112 0.000 1.314 126 G CA -0.250 44.894 45.100 0.074 0.000 0.975 126 G HN 0.188 nan 8.290 nan 0.000 0.485 127 T N -1.285 113.205 114.554 -0.107 0.000 2.729 127 T HA 0.269 4.619 4.350 -0.000 0.000 0.298 127 T C 1.512 176.192 174.700 -0.033 0.000 1.013 127 T CA 0.274 62.214 62.100 -0.268 0.000 0.957 127 T CB 0.380 68.910 68.868 -0.563 0.000 1.130 127 T HN 0.968 nan 8.240 nan 0.000 0.526 128 F N -0.116 119.834 119.950 0.000 0.000 2.408 128 F HA 0.090 4.617 4.527 -0.000 0.000 0.300 128 F C 1.967 177.865 175.800 0.163 0.000 1.090 128 F CA 0.507 58.596 58.000 0.149 0.000 1.427 128 F CB -1.052 38.073 39.000 0.209 0.000 1.070 128 F HN 0.511 nan 8.300 nan 0.000 0.549 129 Q N 0.513 119.884 119.800 -0.715 0.000 2.280 129 Q HA 0.221 4.561 4.340 -0.000 0.000 0.201 129 Q C 0.020 175.863 176.000 -0.261 0.000 0.890 129 Q CA -0.176 55.337 55.803 -0.485 0.000 0.947 129 Q CB 0.062 28.394 28.738 -0.676 0.000 1.081 129 Q HN 0.439 nan 8.270 nan 0.000 0.502 130 R N 0.703 121.057 120.500 -0.244 0.000 3.525 130 R HA -0.170 4.170 4.340 -0.000 0.000 0.276 130 R C -0.772 175.422 176.300 -0.176 0.000 1.116 130 R CA 0.751 56.704 56.100 -0.245 0.000 0.745 130 R CB -1.611 28.403 30.300 -0.477 0.000 1.185 130 R HN 0.177 nan 8.270 nan 0.000 0.454 131 K N 0.344 120.634 120.400 -0.184 0.000 2.166 131 K HA 0.420 4.740 4.320 -0.000 0.000 0.245 131 K C -2.444 174.093 176.600 -0.106 0.000 0.967 131 K CA -2.270 53.931 56.287 -0.144 0.000 0.863 131 K CB 1.239 33.633 32.500 -0.177 0.000 1.107 131 K HN -0.253 nan 8.250 nan 0.000 0.436 132 P HA -0.086 nan 4.420 nan 0.000 0.264 132 P C -0.934 176.371 177.300 0.009 0.000 1.183 132 P CA 0.162 63.256 63.100 -0.011 0.000 0.763 132 P CB 0.204 31.901 31.700 -0.006 0.000 0.807 133 F N 4.490 124.381 119.950 -0.099 0.000 2.368 133 F HA 0.448 4.974 4.527 -0.000 0.000 0.362 133 F C 1.300 177.020 175.800 -0.133 0.000 1.137 133 F CA 0.278 58.198 58.000 -0.133 0.000 1.161 133 F CB -0.660 38.222 39.000 -0.197 0.000 1.265 133 F HN 0.669 nan 8.300 nan 0.000 0.530 134 G N 4.272 113.228 108.800 0.260 0.000 2.596 134 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.295 134 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.295 134 G C 0.672 175.613 174.900 0.068 0.000 1.240 134 G CA 0.258 45.445 45.100 0.145 0.000 0.985 134 G HN 1.361 nan 8.290 nan 0.000 0.555 135 A N -1.007 121.837 122.820 0.041 0.000 2.379 135 A HA 0.581 4.901 4.320 -0.000 0.000 0.236 135 A C 2.078 179.670 177.584 0.013 0.000 1.272 135 A CA 1.226 53.280 52.037 0.028 0.000 0.886 135 A CB -0.091 18.929 19.000 0.033 0.000 0.962 135 A HN 1.266 nan 8.150 nan 0.000 0.504 136 I N -0.203 120.367 120.570 -0.001 0.000 2.286 136 I HA -0.204 3.966 4.170 -0.000 0.000 0.248 136 I C 1.915 178.025 176.117 -0.011 0.000 1.115 136 I CA 1.481 62.767 61.300 -0.023 0.000 1.392 136 I CB -0.068 37.889 38.000 -0.071 0.000 1.065 136 I HN 0.398 nan 8.210 nan 0.000 0.418 137 L N 0.274 121.496 121.223 -0.002 0.000 2.465 137 L HA -0.105 4.235 4.340 -0.000 0.000 0.224 137 L C 1.757 178.627 176.870 -0.000 0.000 1.145 137 L CA 0.384 55.223 54.840 -0.002 0.000 0.834 137 L CB -0.898 41.161 42.059 0.000 0.000 0.944 137 L HN 0.272 nan 8.230 nan 0.000 0.451 138 N N 0.353 119.056 118.700 0.004 0.000 2.443 138 N HA -0.100 4.639 4.740 -0.000 0.000 0.184 138 N C 1.820 177.332 175.510 0.004 0.000 1.037 138 N CA 0.946 54.000 53.050 0.006 0.000 0.896 138 N CB -0.047 38.447 38.487 0.011 0.000 0.959 138 N HN 0.398 nan 8.380 nan 0.000 0.442 139 L N -0.053 121.172 121.223 0.002 0.000 2.217 139 L HA -0.051 4.289 4.340 -0.000 0.000 0.211 139 L C 2.010 178.878 176.870 -0.004 0.000 1.107 139 L CA 0.356 55.196 54.840 0.000 0.000 0.783 139 L CB -0.197 41.861 42.059 -0.002 0.000 0.919 139 L HN -0.046 nan 8.230 nan 0.000 0.442 140 V N 0.623 120.534 119.914 -0.005 0.000 2.287 140 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 140 V C -0.235 175.856 176.094 -0.005 0.000 1.053 140 V CA 1.949 64.245 62.300 -0.006 0.000 1.027 140 V CB -1.560 30.259 31.823 -0.006 0.000 0.646 140 V HN 0.380 nan 8.190 nan 0.000 0.447 141 P HA -0.026 nan 4.420 nan 0.000 0.230 141 P C 1.398 178.695 177.300 -0.005 0.000 1.158 141 P CA 1.088 64.186 63.100 -0.004 0.000 0.769 141 P CB -0.033 31.665 31.700 -0.003 0.000 0.807 142 L N -2.394 118.825 121.223 -0.006 0.000 2.585 142 L HA 0.261 4.601 4.340 -0.000 0.000 0.226 142 L C 1.031 177.894 176.870 -0.011 0.000 1.113 142 L CA -0.324 54.511 54.840 -0.008 0.000 0.876 142 L CB -0.204 41.851 42.059 -0.007 0.000 1.072 142 L HN -0.145 nan 8.230 nan 0.000 0.468 143 A N -0.143 122.671 122.820 -0.010 0.000 2.301 143 A HA 0.361 4.681 4.320 -0.000 0.000 0.312 143 A C 0.620 178.199 177.584 -0.009 0.000 1.182 143 A CA -0.415 51.615 52.037 -0.011 0.000 0.826 143 A CB 0.980 19.974 19.000 -0.010 0.000 1.134 143 A HN 0.126 nan 8.150 nan 0.000 0.501 144 E N 0.569 120.763 120.200 -0.010 0.000 2.152 144 E HA 0.021 4.371 4.350 -0.000 0.000 0.192 144 E C 0.506 177.104 176.600 -0.004 0.000 0.983 144 E CA 1.393 57.789 56.400 -0.007 0.000 0.818 144 E CB 0.246 29.942 29.700 -0.007 0.000 0.758 144 E HN 0.500 nan 8.360 nan 0.000 0.467 145 S N -0.342 115.356 115.700 -0.004 0.000 2.571 145 S HA 0.578 5.048 4.470 -0.000 0.000 0.284 145 S C -1.472 173.125 174.600 -0.005 0.000 1.128 145 S CA -0.808 57.391 58.200 -0.002 0.000 0.970 145 S CB 1.166 64.367 63.200 0.003 0.000 1.039 145 S HN -0.116 nan 8.310 nan 0.000 0.485 146 V N 4.664 124.574 119.914 -0.007 0.000 2.733 146 V HA 0.721 4.841 4.120 -0.000 0.000 0.306 146 V C -0.439 175.649 176.094 -0.011 0.000 1.084 146 V CA -0.660 61.634 62.300 -0.010 0.000 0.905 146 V CB 1.654 33.471 31.823 -0.010 0.000 1.010 146 V HN 0.957 nan 8.190 nan 0.000 0.424 147 V N 1.474 121.379 119.914 -0.014 0.000 2.962 147 V HA 0.787 4.907 4.120 -0.000 0.000 0.313 147 V C -0.831 175.249 176.094 -0.023 0.000 1.099 147 V CA -0.994 61.297 62.300 -0.016 0.000 0.971 147 V CB 2.160 33.975 31.823 -0.014 0.000 1.028 147 V HN 0.872 nan 8.190 nan 0.000 0.430 148 K N 3.085 123.469 120.400 -0.027 0.000 2.450 148 K HA 0.657 4.977 4.320 -0.000 0.000 0.257 148 K C -1.083 175.492 176.600 -0.041 0.000 0.953 148 K CA -0.721 55.543 56.287 -0.038 0.000 0.844 148 K CB 1.508 33.983 32.500 -0.043 0.000 1.103 148 K HN 0.864 nan 8.250 nan 0.000 0.429 149 L N 2.533 123.731 121.223 -0.041 0.000 2.456 149 L HA 0.370 4.710 4.340 -0.000 0.000 0.257 149 L C 0.710 177.551 176.870 -0.048 0.000 1.162 149 L CA -0.565 54.254 54.840 -0.035 0.000 0.808 149 L CB 1.219 43.263 42.059 -0.025 0.000 1.136 149 L HN 0.740 nan 8.230 nan 0.000 0.466 150 T N -1.334 113.198 114.554 -0.036 0.000 2.918 150 T HA 0.785 5.135 4.350 -0.000 0.000 0.286 150 T C -0.258 174.439 174.700 -0.005 0.000 1.026 150 T CA -0.729 61.346 62.100 -0.042 0.000 1.031 150 T CB 2.078 70.922 68.868 -0.040 0.000 1.046 150 T HN 0.696 nan 8.240 nan 0.000 0.479 151 A N 1.477 124.302 122.820 0.009 0.000 2.352 151 A HA 0.825 5.145 4.320 -0.000 0.000 0.299 151 A C -0.282 177.337 177.584 0.057 0.000 1.160 151 A CA -0.891 51.185 52.037 0.065 0.000 0.933 151 A CB 0.775 19.855 19.000 0.133 0.000 1.387 151 A HN 0.839 nan 8.150 nan 0.000 0.487 152 V N -0.059 119.904 119.914 0.081 0.000 2.439 152 V HA 0.256 4.376 4.120 -0.000 0.000 0.282 152 V C 0.384 176.508 176.094 0.051 0.000 1.039 152 V CA -0.693 61.654 62.300 0.077 0.000 0.913 152 V CB 0.969 32.857 31.823 0.109 0.000 0.983 152 V HN 0.931 nan 8.190 nan 0.000 0.460 153 C N 6.463 125.768 119.300 0.009 0.000 2.651 153 C HA 0.191 4.651 4.460 -0.000 0.000 0.410 153 C C 1.738 176.581 174.990 -0.246 0.000 1.372 153 C CA -0.105 58.870 59.018 -0.072 0.000 1.707 153 C CB -0.867 26.822 27.740 -0.086 0.000 2.501 153 C HN 0.976 nan 8.230 nan 0.000 0.598 154 M N 3.246 122.685 119.600 -0.269 0.000 2.619 154 M HA 0.021 4.501 4.480 -0.000 0.000 0.251 154 M C 1.689 177.575 176.300 -0.690 0.000 1.106 154 M CA 1.296 56.332 55.300 -0.441 0.000 1.086 154 M CB -0.045 32.226 32.600 -0.548 0.000 1.465 154 M HN 0.784 nan 8.290 nan 0.000 0.506 155 E N -1.142 118.693 120.200 -0.607 0.000 2.372 155 E HA -0.011 4.339 4.350 -0.000 0.000 0.201 155 E C 1.576 177.793 176.600 -0.638 0.000 0.938 155 E CA 0.591 56.688 56.400 -0.505 0.000 0.944 155 E CB 0.597 30.180 29.700 -0.194 0.000 0.937 155 E HN 0.663 nan 8.360 nan 0.000 0.495 156 C N -1.732 117.156 119.300 -0.686 0.000 3.882 156 C HA 0.375 4.835 4.460 -0.000 0.000 0.340 156 C C 0.396 175.219 174.990 -0.279 0.000 1.563 156 C CA -0.559 58.207 59.018 -0.419 0.000 1.870 156 C CB -0.666 26.999 27.740 -0.124 0.000 2.795 156 C HN 0.421 nan 8.230 nan 0.000 0.692 157 F N 0.629 120.577 119.950 -0.003 0.000 2.794 157 F HA -0.162 4.365 4.527 -0.000 0.000 0.335 157 F C 0.860 176.664 175.800 0.006 0.000 0.653 157 F CA 1.094 59.091 58.000 -0.005 0.000 1.266 157 F CB -2.237 36.756 39.000 -0.012 0.000 1.666 157 F HN 0.401 nan 8.300 nan 0.000 0.314 158 R N 0.697 121.249 120.500 0.088 0.000 2.574 158 R HA 0.418 4.758 4.340 -0.000 0.000 0.266 158 R C 0.585 176.914 176.300 0.048 0.000 1.157 158 R CA -0.826 55.315 56.100 0.069 0.000 1.187 158 R CB 0.316 30.648 30.300 0.052 0.000 1.179 158 R HN 0.214 nan 8.270 nan 0.000 0.600 159 E N -0.074 120.147 120.200 0.035 0.000 2.413 159 E HA 0.145 4.495 4.350 -0.000 0.000 0.263 159 E C -1.052 175.543 176.600 -0.007 0.000 1.015 159 E CA -0.021 56.387 56.400 0.014 0.000 0.916 159 E CB 0.787 30.488 29.700 0.001 0.000 0.947 159 E HN 0.524 nan 8.360 nan 0.000 0.440 160 A N 2.608 125.413 122.820 -0.026 0.000 2.331 160 A HA 0.632 4.952 4.320 -0.000 0.000 0.320 160 A C 0.029 177.502 177.584 -0.185 0.000 1.138 160 A CA -0.090 51.911 52.037 -0.059 0.000 0.790 160 A CB 1.674 20.685 19.000 0.018 0.000 1.206 160 A HN 0.656 nan 8.150 nan 0.000 0.470 161 A N 1.591 124.127 122.820 -0.472 0.000 2.382 161 A HA 0.593 4.913 4.320 -0.000 0.000 0.228 161 A C -0.154 176.900 177.584 -0.884 0.000 1.217 161 A CA 0.425 52.008 52.037 -0.756 0.000 0.923 161 A CB 0.154 18.539 19.000 -1.025 0.000 0.979 161 A HN 0.728 nan 8.150 nan 0.000 0.515 162 Y N -1.386 118.909 120.300 -0.007 0.000 2.633 162 Y HA 0.646 5.196 4.550 -0.000 0.000 0.339 162 Y C 0.053 176.007 175.900 0.089 0.000 1.045 162 Y CA -1.387 56.698 58.100 -0.025 0.000 1.098 162 Y CB 1.156 39.520 38.460 -0.160 0.000 1.296 162 Y HN -0.126 nan 8.280 nan 0.000 0.494 163 T N 1.357 116.091 114.554 0.299 0.000 2.812 163 T HA 0.383 4.733 4.350 -0.000 0.000 0.282 163 T C -0.887 174.091 174.700 0.462 0.000 0.990 163 T CA -1.038 61.256 62.100 0.325 0.000 0.960 163 T CB 1.101 70.076 68.868 0.179 0.000 0.948 163 T HN 0.455 nan 8.240 nan 0.000 0.438 164 K N 2.468 123.142 120.400 0.456 0.000 2.183 164 K HA 0.452 4.772 4.320 -0.000 0.000 0.274 164 K C -0.007 176.786 176.600 0.323 0.000 1.009 164 K CA -0.893 55.602 56.287 0.346 0.000 0.888 164 K CB 1.155 33.753 32.500 0.163 0.000 1.078 164 K HN 0.485 nan 8.250 nan 0.000 0.459 165 R N 4.852 125.498 120.500 0.244 0.000 2.340 165 R HA 0.143 4.483 4.340 -0.000 0.000 0.300 165 R C 0.524 176.718 176.300 -0.176 0.000 1.069 165 R CA -0.177 55.883 56.100 -0.066 0.000 0.984 165 R CB 0.504 30.648 30.300 -0.260 0.000 1.003 165 R HN 0.796 nan 8.270 nan 0.000 0.459 166 L N 3.004 124.052 121.223 -0.292 0.000 2.162 166 L HA 0.164 4.503 4.340 -0.000 0.000 0.205 166 L C 1.510 178.254 176.870 -0.208 0.000 1.086 166 L CA 0.860 55.547 54.840 -0.255 0.000 0.778 166 L CB -0.342 41.532 42.059 -0.309 0.000 0.928 166 L HN 0.814 nan 8.230 nan 0.000 0.446 167 G N -0.587 108.066 108.800 -0.244 0.000 2.574 167 G HA2 0.251 4.211 3.960 -0.000 0.000 0.248 167 G HA3 0.251 4.211 3.960 -0.000 0.000 0.248 167 G C 0.756 175.552 174.900 -0.173 0.000 1.422 167 G CA 0.553 45.539 45.100 -0.190 0.000 1.051 167 G HN 0.178 nan 8.290 nan 0.000 0.560 168 T N -2.054 112.413 114.554 -0.144 0.000 3.054 168 T HA 0.244 4.594 4.350 -0.000 0.000 0.255 168 T C 0.344 174.973 174.700 -0.118 0.000 1.035 168 T CA -0.090 61.947 62.100 -0.106 0.000 0.941 168 T CB 0.099 68.927 68.868 -0.067 0.000 1.026 168 T HN 0.378 nan 8.240 nan 0.000 0.533 169 E N 1.694 121.789 120.200 -0.176 0.000 2.452 169 E HA 0.151 4.501 4.350 -0.000 0.000 0.261 169 E C 0.976 177.466 176.600 -0.183 0.000 0.987 169 E CA 0.175 56.474 56.400 -0.169 0.000 0.926 169 E CB 0.726 30.306 29.700 -0.200 0.000 0.934 169 E HN 0.259 nan 8.360 nan 0.000 0.452 170 K N 1.884 122.248 120.400 -0.060 0.000 2.334 170 K HA 0.050 4.370 4.320 -0.000 0.000 0.195 170 K C -0.053 176.624 176.600 0.128 0.000 1.045 170 K CA 0.207 56.532 56.287 0.064 0.000 1.004 170 K CB 0.436 32.978 32.500 0.070 0.000 0.837 170 K HN 0.531 nan 8.250 nan 0.000 0.510 171 E N 1.145 121.373 120.200 0.047 0.000 2.390 171 E HA -0.006 4.344 4.350 -0.000 0.000 0.261 171 E C 1.083 177.773 176.600 0.149 0.000 1.076 171 E CA -0.324 56.130 56.400 0.090 0.000 0.905 171 E CB 1.552 31.286 29.700 0.057 0.000 0.984 171 E HN -0.189 nan 8.360 nan 0.000 0.427 172 V N 1.765 121.791 119.914 0.186 0.000 2.270 172 V HA -0.205 3.915 4.120 -0.000 0.000 0.245 172 V C 1.121 177.351 176.094 0.227 0.000 1.043 172 V CA 1.531 63.951 62.300 0.200 0.000 1.014 172 V CB -0.302 31.529 31.823 0.013 0.000 0.645 172 V HN 0.677 nan 8.190 nan 0.000 0.447 173 E N 0.806 121.161 120.200 0.258 0.000 2.070 173 E HA 0.315 4.665 4.350 -0.000 0.000 0.282 173 E C -1.408 175.320 176.600 0.212 0.000 1.104 173 E CA -0.083 56.529 56.400 0.353 0.000 0.876 173 E CB 0.652 30.547 29.700 0.326 0.000 1.055 173 E HN 0.243 nan 8.360 nan 0.000 0.401 174 V N 6.999 127.069 119.914 0.260 0.000 2.462 174 V HA 0.203 4.323 4.120 -0.000 0.000 0.288 174 V C -0.114 176.146 176.094 0.277 0.000 1.020 174 V CA -0.893 61.516 62.300 0.180 0.000 0.857 174 V CB 1.127 32.997 31.823 0.078 0.000 1.013 174 V HN 0.683 nan 8.190 nan 0.000 0.431 175 I N 3.945 124.614 120.570 0.166 0.000 2.648 175 I HA 0.598 4.768 4.170 -0.000 0.000 0.284 175 I C 0.943 177.186 176.117 0.209 0.000 1.153 175 I CA 0.959 62.356 61.300 0.162 0.000 1.426 175 I CB 0.690 38.714 38.000 0.040 0.000 1.381 175 I HN 0.801 nan 8.210 nan 0.000 0.571 176 G N 3.611 112.582 108.800 0.286 0.000 2.411 176 G HA2 0.524 4.484 3.960 -0.000 0.000 0.295 176 G HA3 0.524 4.484 3.960 -0.000 0.000 0.295 176 G C -0.588 174.538 174.900 0.376 0.000 1.542 176 G CA -0.157 45.131 45.100 0.313 0.000 0.814 176 G HN 0.855 nan 8.290 nan 0.000 0.557 177 G N -0.699 108.306 108.800 0.342 0.000 3.019 177 G HA2 0.663 4.623 3.960 -0.000 0.000 0.152 177 G HA3 0.663 4.623 3.960 -0.000 0.000 0.152 177 G C 1.435 176.679 174.900 0.573 0.000 1.320 177 G CA 0.637 46.000 45.100 0.438 0.000 1.013 177 G HN 1.626 nan 8.290 nan 0.000 0.593 178 A N 0.217 123.322 122.820 0.474 0.000 2.168 178 A HA 0.045 4.365 4.320 -0.000 0.000 0.215 178 A C 1.871 179.561 177.584 0.178 0.000 1.152 178 A CA 1.951 54.143 52.037 0.259 0.000 0.716 178 A CB -0.553 18.374 19.000 -0.121 0.000 0.794 178 A HN 0.618 nan 8.150 nan 0.000 0.465 179 D N 0.099 120.588 120.400 0.148 0.000 2.219 179 D HA -0.167 4.473 4.640 -0.000 0.000 0.205 179 D C 1.355 177.649 176.300 -0.010 0.000 0.970 179 D CA 1.285 55.323 54.000 0.063 0.000 0.851 179 D CB -0.199 40.634 40.800 0.055 0.000 0.943 179 D HN 0.501 nan 8.370 nan 0.000 0.488 180 K N -1.502 118.902 120.400 0.006 0.000 2.412 180 K HA 0.137 4.457 4.320 -0.000 0.000 0.202 180 K C -0.379 175.952 176.600 -0.448 0.000 1.102 180 K CA -0.060 56.078 56.287 -0.249 0.000 1.027 180 K CB 1.102 33.392 32.500 -0.349 0.000 0.931 180 K HN 0.106 nan 8.250 nan 0.000 0.557 181 Y N -0.220 120.144 120.300 0.107 0.000 2.524 181 Y HA 0.346 4.896 4.550 -0.000 0.000 0.347 181 Y C -0.486 175.610 175.900 0.328 0.000 1.005 181 Y CA -0.976 57.238 58.100 0.189 0.000 1.025 181 Y CB 1.673 40.305 38.460 0.287 0.000 1.275 181 Y HN -0.077 nan 8.280 nan 0.000 0.460 182 H N 0.030 119.354 119.070 0.423 0.000 2.495 182 H HA 0.452 5.008 4.556 -0.000 0.000 0.348 182 H C -0.670 174.901 175.328 0.405 0.000 1.113 182 H CA -1.205 55.025 56.048 0.304 0.000 1.195 182 H CB 1.630 31.464 29.762 0.120 0.000 1.521 182 H HN 0.682 nan 8.280 nan 0.000 0.509 183 S N 2.296 118.341 115.700 0.575 0.000 2.533 183 S HA 0.333 4.803 4.470 -0.000 0.000 0.282 183 S C 0.276 175.017 174.600 0.236 0.000 1.304 183 S CA -0.732 57.708 58.200 0.400 0.000 1.063 183 S CB 0.486 63.927 63.200 0.401 0.000 0.881 183 S HN 0.457 nan 8.310 nan 0.000 0.493 184 V N -0.513 119.539 119.914 0.230 0.000 3.114 184 V HA 0.752 4.871 4.120 -0.000 0.000 0.308 184 V C 0.453 176.671 176.094 0.206 0.000 1.168 184 V CA -1.302 61.114 62.300 0.192 0.000 1.015 184 V CB 0.557 32.532 31.823 0.253 0.000 1.050 184 V HN 1.303 nan 8.190 nan 0.000 0.433 185 C N 2.049 121.447 119.300 0.163 0.000 2.470 185 C HA 0.566 5.026 4.460 -0.000 0.000 0.350 185 C C 2.044 177.240 174.990 0.344 0.000 1.341 185 C CA 0.144 59.284 59.018 0.203 0.000 2.440 185 C CB 0.574 28.383 27.740 0.115 0.000 2.295 185 C HN 1.226 nan 8.230 nan 0.000 0.645 186 R N -0.225 120.505 120.500 0.384 0.000 2.091 186 R HA -0.097 4.243 4.340 -0.000 0.000 0.238 186 R C 2.031 178.491 176.300 0.265 0.000 1.136 186 R CA 1.852 58.117 56.100 0.275 0.000 0.959 186 R CB -0.376 30.091 30.300 0.278 0.000 0.856 186 R HN 0.878 nan 8.270 nan 0.000 0.437 187 L N -0.163 121.194 121.223 0.224 0.000 2.027 187 L HA -0.232 4.108 4.340 -0.000 0.000 0.206 187 L C 2.651 179.629 176.870 0.179 0.000 1.074 187 L CA 1.365 56.325 54.840 0.199 0.000 0.745 187 L CB -0.396 41.740 42.059 0.129 0.000 0.898 187 L HN 0.427 nan 8.230 nan 0.000 0.433 188 C N -1.610 117.773 119.300 0.138 0.000 2.446 188 C HA -0.163 4.296 4.460 -0.000 0.000 0.279 188 C C 2.647 177.690 174.990 0.089 0.000 1.366 188 C CA -0.146 58.928 59.018 0.094 0.000 1.763 188 C CB -0.921 26.852 27.740 0.055 0.000 1.929 188 C HN 0.495 nan 8.230 nan 0.000 0.509 189 Y N 0.449 120.731 120.300 -0.030 0.000 2.181 189 Y HA -0.141 4.409 4.550 -0.000 0.000 0.288 189 Y C 1.710 177.455 175.900 -0.259 0.000 1.146 189 Y CA 1.701 59.683 58.100 -0.197 0.000 1.164 189 Y CB -0.330 37.853 38.460 -0.462 0.000 0.982 189 Y HN 0.315 nan 8.280 nan 0.000 0.515 190 F N 0.870 120.871 119.950 0.085 0.000 2.732 190 F HA 0.234 4.761 4.527 -0.000 0.000 0.303 190 F C 0.513 176.297 175.800 -0.026 0.000 1.110 190 F CA 0.121 58.128 58.000 0.012 0.000 1.355 190 F CB -0.394 38.650 39.000 0.074 0.000 1.081 190 F HN -0.134 nan 8.300 nan 0.000 0.565 191 K N 0.000 120.456 120.400 0.094 0.000 2.780 191 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 191 K CA 0.000 56.315 56.287 0.046 0.000 0.838 191 K CB 0.000 32.516 32.500 0.027 0.000 1.064 191 K HN 0.000 nan 8.250 nan 0.000 0.543