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 3bjk_1_D DATA FIRST_RESID 14 DATA SEQUENCE KGVLLLRTLA MPSDTNANGD IFGGWIMSQM AMGGAILAKE IAHGRVVTVA DATA SEQUENCE VESMNFIKPI SVGDVVCCYG QCLKVGRSSI KIKVEVWVKK VASEPIGERY DATA SEQUENCE CVTDAVFTFV AVDNNGRSRT IPRENNQELE KALALISEQ 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 14 K HA 0.000 nan 4.320 nan 0.000 0.191 14 K C 0.000 176.584 176.600 -0.026 0.000 0.988 14 K CA 0.000 56.232 56.287 -0.091 0.000 0.838 14 K CB 0.000 32.320 32.500 -0.301 0.000 1.064 15 G N 1.240 110.029 108.800 -0.018 0.000 2.499 15 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.232 15 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.232 15 G C -0.356 174.604 174.900 0.101 0.000 1.251 15 G CA -0.202 44.927 45.100 0.048 0.000 0.917 15 G HN 0.899 nan 8.290 nan 0.000 0.580 16 V N -1.982 118.008 119.914 0.127 0.000 2.732 16 V HA 0.832 4.951 4.120 -0.001 0.000 0.310 16 V C 0.604 176.761 176.094 0.104 0.000 1.053 16 V CA -0.703 61.666 62.300 0.114 0.000 0.957 16 V CB 1.686 33.528 31.823 0.032 0.000 1.018 16 V HN 1.664 nan 8.190 nan 0.000 0.452 17 L N 3.242 124.464 121.223 -0.002 0.000 2.433 17 L HA 0.337 4.677 4.340 -0.001 0.000 0.275 17 L C 0.590 177.332 176.870 -0.214 0.000 1.128 17 L CA 0.561 55.227 54.840 -0.289 0.000 0.875 17 L CB -0.008 41.897 42.059 -0.257 0.000 1.171 17 L HN 0.799 nan 8.230 nan 0.000 0.463 18 L N 4.973 126.043 121.223 -0.255 0.000 2.200 18 L HA 0.225 4.565 4.340 -0.001 0.000 0.200 18 L C 0.281 177.043 176.870 -0.180 0.000 1.072 18 L CA 0.314 55.044 54.840 -0.184 0.000 0.787 18 L CB -0.171 41.788 42.059 -0.168 0.000 0.957 18 L HN 0.430 nan 8.230 nan 0.000 0.459 19 L N -0.776 120.322 121.223 -0.209 0.000 2.518 19 L HA 0.528 4.867 4.340 -0.001 0.000 0.257 19 L C -1.101 175.673 176.870 -0.160 0.000 0.980 19 L CA -0.647 54.095 54.840 -0.163 0.000 0.837 19 L CB 3.070 45.034 42.059 -0.158 0.000 1.410 19 L HN 0.028 nan 8.230 nan 0.000 0.410 20 R N 0.407 120.851 120.500 -0.094 0.000 2.536 20 R HA 0.655 4.994 4.340 -0.001 0.000 0.269 20 R C -1.493 174.812 176.300 0.009 0.000 1.113 20 R CA -0.120 55.950 56.100 -0.050 0.000 0.948 20 R CB 2.449 32.710 30.300 -0.065 0.000 1.237 20 R HN 0.733 nan 8.270 nan 0.000 0.441 21 T N 2.495 117.088 114.554 0.066 0.000 2.711 21 T HA 0.438 4.788 4.350 -0.001 0.000 0.302 21 T C -2.011 172.771 174.700 0.135 0.000 1.373 21 T CA -0.566 61.603 62.100 0.115 0.000 1.000 21 T CB 1.170 70.148 68.868 0.184 0.000 1.483 21 T HN 0.357 nan 8.240 nan 0.000 0.499 22 L N 2.355 123.649 121.223 0.119 0.000 2.309 22 L HA 0.853 5.192 4.340 -0.001 0.000 0.282 22 L C 0.264 177.153 176.870 0.031 0.000 1.036 22 L CA -0.333 54.550 54.840 0.072 0.000 0.806 22 L CB 1.088 43.166 42.059 0.032 0.000 1.220 22 L HN 0.802 nan 8.230 nan 0.000 0.429 23 A N 6.367 129.162 122.820 -0.042 0.000 2.491 23 A HA 0.490 4.809 4.320 -0.001 0.000 0.261 23 A C -0.229 177.225 177.584 -0.216 0.000 1.101 23 A CA -0.109 51.775 52.037 -0.256 0.000 0.772 23 A CB -0.250 18.623 19.000 -0.212 0.000 1.043 23 A HN 0.647 nan 8.150 nan 0.000 0.501 24 M N 3.468 122.886 119.600 -0.304 0.000 2.508 24 M HA 0.312 4.791 4.480 -0.001 0.000 0.327 24 M C -1.839 174.346 176.300 -0.192 0.000 1.160 24 M CA -2.422 52.765 55.300 -0.189 0.000 0.980 24 M CB 1.087 33.607 32.600 -0.134 0.000 1.693 24 M HN 0.267 nan 8.290 nan 0.000 0.452 25 P HA -0.142 nan 4.420 nan 0.000 0.218 25 P C 1.193 178.436 177.300 -0.096 0.000 1.146 25 P CA 1.465 64.509 63.100 -0.094 0.000 0.813 25 P CB 0.047 31.711 31.700 -0.061 0.000 0.778 26 S N -1.721 113.923 115.700 -0.094 0.000 2.474 26 S HA -0.108 4.362 4.470 -0.001 0.000 0.235 26 S C 1.146 175.695 174.600 -0.085 0.000 0.997 26 S CA 1.050 59.207 58.200 -0.071 0.000 0.949 26 S CB -0.739 62.437 63.200 -0.040 0.000 0.766 26 S HN 0.159 nan 8.310 nan 0.000 0.517 27 D N 2.423 122.725 120.400 -0.164 0.000 2.525 27 D HA 0.143 4.783 4.640 -0.001 0.000 0.229 27 D C 0.339 176.586 176.300 -0.089 0.000 1.202 27 D CA 0.187 54.084 54.000 -0.171 0.000 0.828 27 D CB 0.560 41.020 40.800 -0.565 0.000 1.008 27 D HN 0.599 nan 8.370 nan 0.000 0.493 28 T N -0.602 113.908 114.554 -0.072 0.000 2.899 28 T HA 0.345 4.695 4.350 -0.001 0.000 0.284 28 T C 0.496 175.195 174.700 -0.002 0.000 1.004 28 T CA -0.885 61.199 62.100 -0.027 0.000 1.043 28 T CB 1.748 70.587 68.868 -0.048 0.000 1.013 28 T HN -0.005 nan 8.240 nan 0.000 0.518 29 N N 0.343 119.066 118.700 0.038 0.000 2.538 29 N HA 0.497 5.236 4.740 -0.001 0.000 0.292 29 N C 1.316 176.817 175.510 -0.015 0.000 1.262 29 N CA -0.544 52.515 53.050 0.016 0.000 0.976 29 N CB 0.199 38.762 38.487 0.127 0.000 1.161 29 N HN 0.690 nan 8.380 nan 0.000 0.598 30 A N -0.269 122.537 122.820 -0.024 0.000 1.972 30 A HA -0.160 4.159 4.320 -0.001 0.000 0.219 30 A C 1.450 179.028 177.584 -0.010 0.000 1.169 30 A CA 1.122 53.145 52.037 -0.024 0.000 0.635 30 A CB -0.852 18.132 19.000 -0.026 0.000 0.810 30 A HN 0.722 nan 8.150 nan 0.000 0.446 31 N N -0.648 118.053 118.700 0.002 0.000 2.453 31 N HA 0.016 4.755 4.740 -0.001 0.000 0.183 31 N C 1.343 176.854 175.510 0.003 0.000 1.041 31 N CA 1.314 54.367 53.050 0.004 0.000 0.900 31 N CB -0.159 38.334 38.487 0.011 0.000 0.961 31 N HN 0.724 nan 8.380 nan 0.000 0.443 32 G N 0.309 109.109 108.800 0.001 0.000 2.175 32 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.244 32 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.244 32 G C -0.301 174.600 174.900 0.000 0.000 0.982 32 G CA 0.097 45.194 45.100 -0.005 0.000 0.641 32 G HN 0.291 nan 8.290 nan 0.000 0.527 33 D N 0.471 120.880 120.400 0.015 0.000 2.383 33 D HA 0.414 5.054 4.640 -0.001 0.000 0.248 33 D C 1.232 177.549 176.300 0.029 0.000 1.170 33 D CA -0.403 53.611 54.000 0.024 0.000 0.977 33 D CB 0.637 41.460 40.800 0.038 0.000 1.120 33 D HN 0.039 nan 8.370 nan 0.000 0.481 34 I N 1.194 121.777 120.570 0.023 0.000 2.648 34 I HA -0.062 4.107 4.170 -0.001 0.000 0.284 34 I C 0.626 176.829 176.117 0.144 0.000 1.153 34 I CA -0.209 61.102 61.300 0.018 0.000 1.426 34 I CB -0.598 37.367 38.000 -0.057 0.000 1.381 34 I HN 0.244 nan 8.210 nan 0.000 0.571 35 F N 5.753 125.715 119.950 0.021 0.000 2.578 35 F HA 0.255 4.782 4.527 0.000 0.000 0.376 35 F C 1.424 177.311 175.800 0.147 0.000 1.085 35 F CA -0.362 57.676 58.000 0.064 0.000 1.260 35 F CB 0.882 39.923 39.000 0.069 0.000 1.095 35 F HN 0.624 nan 8.300 nan 0.000 0.573 36 G N 4.157 112.681 108.800 -0.460 0.000 2.432 36 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.219 36 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.219 36 G C 1.624 176.159 174.900 -0.608 0.000 1.135 36 G CA 0.587 45.395 45.100 -0.486 0.000 0.767 36 G HN 0.999 nan 8.290 nan 0.000 0.550 37 G N -0.002 107.846 108.800 -1.587 0.000 2.440 37 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.218 37 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.218 37 G C 1.559 176.315 174.900 -0.240 0.000 1.154 37 G CA 0.979 45.501 45.100 -0.963 0.000 0.767 37 G HN 0.507 nan 8.290 nan 0.000 0.552 38 W N 1.270 122.414 121.300 -0.260 0.000 2.381 38 W HA 0.003 4.663 4.660 -0.001 0.000 0.301 38 W C 2.380 178.903 176.519 0.007 0.000 1.205 38 W CA 1.349 58.704 57.345 0.018 0.000 1.285 38 W CB -0.140 29.391 29.460 0.118 0.000 1.133 38 W HN 0.183 nan 8.180 nan 0.000 0.521 39 I N 0.405 121.087 120.570 0.187 0.000 2.163 39 I HA -0.406 3.763 4.170 -0.001 0.000 0.243 39 I C 2.492 178.577 176.117 -0.053 0.000 1.085 39 I CA 1.810 63.148 61.300 0.064 0.000 1.347 39 I CB -0.788 37.386 38.000 0.291 0.000 1.044 39 I HN 0.030 nan 8.210 nan 0.000 0.408 40 M N 0.054 119.678 119.600 0.040 0.000 2.159 40 M HA -0.180 4.299 4.480 -0.001 0.000 0.263 40 M C 2.526 178.833 176.300 0.011 0.000 1.063 40 M CA 1.641 56.996 55.300 0.092 0.000 1.110 40 M CB -0.452 32.222 32.600 0.123 0.000 1.374 40 M HN 0.165 nan 8.290 nan 0.000 0.411 41 S N -0.076 115.567 115.700 -0.095 0.000 2.368 41 S HA -0.134 4.335 4.470 -0.001 0.000 0.225 41 S C 1.907 176.346 174.600 -0.269 0.000 1.030 41 S CA 0.971 59.086 58.200 -0.143 0.000 0.999 41 S CB -0.233 62.878 63.200 -0.149 0.000 0.844 41 S HN 0.443 nan 8.310 nan 0.000 0.459 42 Q N 0.800 120.317 119.800 -0.472 0.000 2.050 42 Q HA -0.016 4.323 4.340 -0.001 0.000 0.202 42 Q C 2.229 178.039 176.000 -0.316 0.000 0.980 42 Q CA 1.255 56.768 55.803 -0.483 0.000 0.840 42 Q CB -0.493 27.818 28.738 -0.711 0.000 0.898 42 Q HN 0.576 nan 8.270 nan 0.000 0.424 43 M N 0.007 119.457 119.600 -0.250 0.000 2.080 43 M HA -0.187 4.292 4.480 -0.001 0.000 0.260 43 M C 2.340 178.277 176.300 -0.605 0.000 1.068 43 M CA 1.705 56.838 55.300 -0.278 0.000 1.109 43 M CB -0.509 32.055 32.600 -0.060 0.000 1.342 43 M HN 0.182 nan 8.290 nan 0.000 0.405 44 A N 0.259 122.750 122.820 -0.548 0.000 1.883 44 A HA -0.251 4.068 4.320 -0.001 0.000 0.217 44 A C 2.217 179.650 177.584 -0.251 0.000 1.186 44 A CA 2.160 53.913 52.037 -0.473 0.000 0.624 44 A CB -0.790 18.184 19.000 -0.043 0.000 0.822 44 A HN 0.596 nan 8.150 nan 0.000 0.444 45 M N -0.435 119.038 119.600 -0.211 0.000 2.086 45 M HA -0.072 4.407 4.480 -0.001 0.000 0.261 45 M C 2.060 178.232 176.300 -0.214 0.000 1.067 45 M CA 2.013 57.208 55.300 -0.176 0.000 1.116 45 M CB -0.434 32.068 32.600 -0.163 0.000 1.348 45 M HN 0.380 nan 8.290 nan 0.000 0.407 46 G N -0.835 107.821 108.800 -0.239 0.000 2.404 46 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.215 46 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.215 46 G C 1.422 176.171 174.900 -0.253 0.000 1.174 46 G CA 0.750 45.716 45.100 -0.223 0.000 0.780 46 G HN 0.610 nan 8.290 nan 0.000 0.537 47 G N 1.098 109.721 108.800 -0.295 0.000 2.442 47 G HA2 0.032 3.991 3.960 -0.001 0.000 0.219 47 G HA3 0.032 3.991 3.960 -0.001 0.000 0.219 47 G C 2.026 176.501 174.900 -0.707 0.000 1.141 47 G CA 1.530 46.454 45.100 -0.293 0.000 0.763 47 G HN 0.650 nan 8.290 nan 0.000 0.554 48 A N 0.524 122.917 122.820 -0.711 0.000 1.969 48 A HA 0.099 4.418 4.320 -0.001 0.000 0.218 48 A C 2.375 179.650 177.584 -0.514 0.000 1.169 48 A CA 1.101 52.624 52.037 -0.855 0.000 0.635 48 A CB -0.286 18.503 19.000 -0.352 0.000 0.810 48 A HN 0.390 nan 8.150 nan 0.000 0.445 49 I N -0.958 119.408 120.570 -0.340 0.000 2.142 49 I HA -0.236 3.934 4.170 -0.001 0.000 0.240 49 I C 2.411 178.396 176.117 -0.219 0.000 1.078 49 I CA 1.224 62.387 61.300 -0.229 0.000 1.343 49 I CB -0.287 37.608 38.000 -0.175 0.000 1.046 49 I HN 0.374 nan 8.210 nan 0.000 0.405 50 L N 1.223 122.308 121.223 -0.230 0.000 2.042 50 L HA -0.201 4.138 4.340 -0.001 0.000 0.210 50 L C 2.553 179.311 176.870 -0.187 0.000 1.076 50 L CA 2.191 56.928 54.840 -0.172 0.000 0.749 50 L CB -0.923 41.059 42.059 -0.129 0.000 0.893 50 L HN 0.225 nan 8.230 nan 0.000 0.432 51 A N -0.743 121.870 122.820 -0.344 0.000 1.908 51 A HA -0.267 4.052 4.320 -0.001 0.000 0.218 51 A C 2.346 179.828 177.584 -0.170 0.000 1.181 51 A CA 2.138 53.995 52.037 -0.301 0.000 0.627 51 A CB -0.519 18.078 19.000 -0.672 0.000 0.818 51 A HN 0.523 nan 8.150 nan 0.000 0.445 52 K N -0.443 119.841 120.400 -0.193 0.000 2.097 52 K HA -0.110 4.209 4.320 -0.001 0.000 0.205 52 K C 1.993 178.568 176.600 -0.043 0.000 1.050 52 K CA 1.444 57.672 56.287 -0.100 0.000 0.938 52 K CB -0.142 32.290 32.500 -0.113 0.000 0.718 52 K HN 0.626 nan 8.250 nan 0.000 0.442 53 E N 0.772 120.936 120.200 -0.059 0.000 2.051 53 E HA -0.186 4.163 4.350 -0.001 0.000 0.192 53 E C 1.992 178.646 176.600 0.090 0.000 0.991 53 E CA 1.222 57.612 56.400 -0.017 0.000 0.799 53 E CB -0.107 29.566 29.700 -0.045 0.000 0.748 53 E HN 0.250 nan 8.360 nan 0.000 0.449 54 I N 0.903 121.502 120.570 0.048 0.000 2.226 54 I HA -0.243 3.926 4.170 -0.001 0.000 0.245 54 I C 2.384 178.542 176.117 0.069 0.000 1.100 54 I CA 0.995 62.331 61.300 0.060 0.000 1.374 54 I CB -0.215 37.794 38.000 0.015 0.000 1.057 54 I HN 0.077 nan 8.210 nan 0.000 0.413 55 A N -1.211 121.644 122.820 0.058 0.000 2.168 55 A HA -0.139 4.180 4.320 -0.001 0.000 0.215 55 A C 0.936 178.597 177.584 0.127 0.000 1.152 55 A CA 0.530 52.597 52.037 0.050 0.000 0.716 55 A CB -0.830 18.189 19.000 0.031 0.000 0.794 55 A HN 0.651 nan 8.150 nan 0.000 0.465 56 H N -1.968 117.086 119.070 -0.026 0.000 2.791 56 H HA -0.196 4.359 4.556 -0.001 0.000 0.302 56 H C 0.831 176.146 175.328 -0.021 0.000 1.198 56 H CA 0.244 56.278 56.048 -0.023 0.000 1.145 56 H CB -1.467 28.286 29.762 -0.016 0.000 1.385 56 H HN 1.040 nan 8.280 nan 0.000 0.409 57 G N -0.559 108.280 108.800 0.065 0.000 2.398 57 G HA2 0.128 4.087 3.960 -0.001 0.000 0.251 57 G HA3 0.128 4.087 3.960 -0.001 0.000 0.251 57 G C -1.055 173.848 174.900 0.006 0.000 1.277 57 G CA -0.790 44.322 45.100 0.020 0.000 0.927 57 G HN 0.184 nan 8.290 nan 0.000 0.477 58 R N -0.485 120.019 120.500 0.007 0.000 2.640 58 R HA 0.418 4.757 4.340 -0.001 0.000 0.270 58 R C 0.390 176.701 176.300 0.019 0.000 1.024 58 R CA 0.673 56.777 56.100 0.007 0.000 1.085 58 R CB 0.772 31.080 30.300 0.013 0.000 0.963 58 R HN 1.031 nan 8.270 nan 0.000 0.426 59 V N -0.331 119.598 119.914 0.025 0.000 3.078 59 V HA 0.765 4.884 4.120 -0.001 0.000 0.311 59 V C -0.401 175.755 176.094 0.103 0.000 1.138 59 V CA -1.065 61.276 62.300 0.068 0.000 1.007 59 V CB 2.073 33.935 31.823 0.065 0.000 1.045 59 V HN 0.536 nan 8.190 nan 0.000 0.432 60 V N -0.917 119.082 119.914 0.141 0.000 2.715 60 V HA 0.740 4.859 4.120 -0.001 0.000 0.310 60 V C 0.108 176.338 176.094 0.226 0.000 1.054 60 V CA -0.294 62.096 62.300 0.149 0.000 0.928 60 V CB 1.397 33.273 31.823 0.087 0.000 1.007 60 V HN 1.001 nan 8.190 nan 0.000 0.437 61 T N 3.461 118.143 114.554 0.215 0.000 2.761 61 T HA 0.382 4.731 4.350 -0.001 0.000 0.296 61 T C 1.040 175.733 174.700 -0.012 0.000 0.934 61 T CA 0.372 62.519 62.100 0.079 0.000 1.091 61 T CB 1.184 70.133 68.868 0.135 0.000 0.896 61 T HN 1.286 nan 8.240 nan 0.000 0.515 62 V N 0.380 120.239 119.914 -0.093 0.000 3.570 62 V HA 0.796 4.915 4.120 -0.001 0.000 0.257 62 V C 0.447 176.478 176.094 -0.104 0.000 1.272 62 V CA 0.382 62.641 62.300 -0.068 0.000 1.079 62 V CB -0.381 31.416 31.823 -0.042 0.000 0.829 62 V HN 0.953 nan 8.190 nan 0.000 0.454 63 A N -0.485 122.230 122.820 -0.174 0.000 2.605 63 A HA 0.794 5.114 4.320 -0.001 0.000 0.294 63 A C -1.360 176.030 177.584 -0.323 0.000 1.062 63 A CA -0.281 51.638 52.037 -0.197 0.000 0.682 63 A CB 1.942 20.852 19.000 -0.150 0.000 1.278 63 A HN 0.552 nan 8.150 nan 0.000 0.410 64 V N 1.584 121.282 119.914 -0.359 0.000 2.735 64 V HA 0.725 4.844 4.120 -0.001 0.000 0.310 64 V C -0.353 175.546 176.094 -0.326 0.000 1.061 64 V CA -0.361 61.617 62.300 -0.536 0.000 0.913 64 V CB 1.788 33.185 31.823 -0.710 0.000 1.005 64 V HN 1.101 nan 8.190 nan 0.000 0.428 65 E N 1.424 121.446 120.200 -0.298 0.000 2.393 65 E HA 0.586 4.936 4.350 -0.001 0.000 0.273 65 E C -0.568 175.929 176.600 -0.171 0.000 0.918 65 E CA -0.644 55.643 56.400 -0.187 0.000 0.773 65 E CB 1.987 31.610 29.700 -0.128 0.000 1.275 65 E HN 0.488 nan 8.360 nan 0.000 0.451 66 S N 0.530 116.155 115.700 -0.125 0.000 3.550 66 S HA -0.240 4.230 4.470 -0.001 0.000 0.372 66 S C -0.065 174.453 174.600 -0.137 0.000 0.966 66 S CA 0.910 59.048 58.200 -0.104 0.000 1.229 66 S CB -1.600 61.555 63.200 -0.074 0.000 0.917 66 S HN 0.679 nan 8.310 nan 0.000 0.496 67 M N 2.248 121.741 119.600 -0.179 0.000 2.146 67 M HA 0.202 4.682 4.480 -0.001 0.000 0.352 67 M C -0.439 175.699 176.300 -0.270 0.000 1.343 67 M CA 0.105 55.248 55.300 -0.262 0.000 1.115 67 M CB 0.281 32.696 32.600 -0.308 0.000 1.657 67 M HN 0.206 nan 8.290 nan 0.000 0.471 68 N N 5.548 124.056 118.700 -0.320 0.000 2.407 68 N HA 0.351 5.091 4.740 -0.001 0.000 0.277 68 N C -1.807 173.489 175.510 -0.357 0.000 0.995 68 N CA -0.241 52.670 53.050 -0.232 0.000 0.903 68 N CB 1.303 39.720 38.487 -0.117 0.000 1.218 68 N HN 0.513 nan 8.380 nan 0.000 0.487 69 F N 2.130 122.075 119.950 -0.008 0.000 2.371 69 F HA 0.380 4.906 4.527 -0.001 0.000 0.363 69 F C 1.526 177.324 175.800 -0.004 0.000 1.122 69 F CA -0.528 57.471 58.000 -0.001 0.000 1.129 69 F CB 0.803 39.804 39.000 0.001 0.000 1.173 69 F HN 0.440 nan 8.300 nan 0.000 0.489 70 I N 1.566 122.202 120.570 0.110 0.000 2.729 70 I HA 0.090 4.259 4.170 -0.001 0.000 0.256 70 I C 0.350 176.503 176.117 0.059 0.000 1.115 70 I CA 0.685 62.015 61.300 0.050 0.000 1.446 70 I CB 0.055 38.047 38.000 -0.015 0.000 1.176 70 I HN 0.319 nan 8.210 nan 0.000 0.446 71 K N 0.548 121.003 120.400 0.092 0.000 2.508 71 K HA 0.405 4.724 4.320 -0.001 0.000 0.260 71 K C -2.635 174.050 176.600 0.142 0.000 0.949 71 K CA -1.759 54.584 56.287 0.094 0.000 0.834 71 K CB 2.278 34.832 32.500 0.091 0.000 1.365 71 K HN -0.251 nan 8.250 nan 0.000 0.437 72 P HA 0.231 nan 4.420 nan 0.000 0.274 72 P C -0.587 176.802 177.300 0.147 0.000 1.231 72 P CA -0.190 62.982 63.100 0.120 0.000 0.790 72 P CB 0.615 32.363 31.700 0.079 0.000 0.951 73 I N 0.912 121.562 120.570 0.134 0.000 2.440 73 I HA 0.214 4.384 4.170 -0.001 0.000 0.294 73 I C 0.603 176.757 176.117 0.061 0.000 0.995 73 I CA -0.218 61.150 61.300 0.114 0.000 1.306 73 I CB 1.055 39.139 38.000 0.140 0.000 1.407 73 I HN 0.231 nan 8.210 nan 0.000 0.501 74 S N 3.955 119.683 115.700 0.046 0.000 2.537 74 S HA 0.386 4.855 4.470 -0.001 0.000 0.301 74 S C -0.239 174.349 174.600 -0.021 0.000 1.092 74 S CA -0.723 57.488 58.200 0.018 0.000 1.048 74 S CB 2.059 65.282 63.200 0.039 0.000 1.053 74 S HN 0.312 nan 8.310 nan 0.000 0.501 75 V N 2.500 122.389 119.914 -0.042 0.000 2.625 75 V HA 0.259 4.379 4.120 -0.001 0.000 0.305 75 V C 1.507 177.580 176.094 -0.034 0.000 1.055 75 V CA 1.957 64.220 62.300 -0.062 0.000 1.209 75 V CB -0.193 31.596 31.823 -0.057 0.000 0.877 75 V HN 1.332 nan 8.190 nan 0.000 0.489 76 G N 3.836 112.613 108.800 -0.039 0.000 2.213 76 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.236 76 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.236 76 G C -0.054 174.846 174.900 0.001 0.000 0.991 76 G CA 0.026 45.117 45.100 -0.015 0.000 0.629 76 G HN 0.680 nan 8.290 nan 0.000 0.517 77 D N 0.605 121.006 120.400 0.002 0.000 2.414 77 D HA 0.435 5.074 4.640 -0.001 0.000 0.242 77 D C 0.819 177.137 176.300 0.030 0.000 1.129 77 D CA -0.016 53.994 54.000 0.016 0.000 0.885 77 D CB 1.622 42.434 40.800 0.020 0.000 1.198 77 D HN 0.175 nan 8.370 nan 0.000 0.437 78 V N 2.538 122.474 119.914 0.036 0.000 2.530 78 V HA 0.179 4.298 4.120 -0.001 0.000 0.282 78 V C 0.323 176.468 176.094 0.084 0.000 1.048 78 V CA -0.450 61.883 62.300 0.056 0.000 0.997 78 V CB 1.469 33.319 31.823 0.046 0.000 0.987 78 V HN 0.212 nan 8.190 nan 0.000 0.477 79 V N 4.520 124.510 119.914 0.127 0.000 2.409 79 V HA 0.400 4.519 4.120 -0.001 0.000 0.291 79 V C -0.191 175.969 176.094 0.110 0.000 1.020 79 V CA -0.409 61.993 62.300 0.169 0.000 0.848 79 V CB 1.460 33.477 31.823 0.323 0.000 0.990 79 V HN 0.994 nan 8.190 nan 0.000 0.430 80 C N 4.072 123.436 119.300 0.106 0.000 2.417 80 C HA 0.647 5.107 4.460 -0.001 0.000 0.324 80 C C 0.266 175.246 174.990 -0.017 0.000 1.240 80 C CA -0.750 58.249 59.018 -0.031 0.000 1.632 80 C CB 0.994 28.688 27.740 -0.076 0.000 2.241 80 C HN 0.894 nan 8.230 nan 0.000 0.499 81 C N 2.678 121.871 119.300 -0.178 0.000 2.322 81 C HA 0.658 5.117 4.460 -0.001 0.000 0.324 81 C C -0.701 174.126 174.990 -0.272 0.000 1.284 81 C CA -0.532 58.425 59.018 -0.101 0.000 1.606 81 C CB -0.608 27.062 27.740 -0.117 0.000 2.251 81 C HN 0.830 nan 8.230 nan 0.000 0.502 82 Y N 0.935 121.273 120.300 0.062 0.000 2.446 82 Y HA 0.672 5.221 4.550 -0.001 0.000 0.338 82 Y C 0.710 176.631 175.900 0.035 0.000 1.055 82 Y CA -0.125 57.987 58.100 0.020 0.000 1.101 82 Y CB 1.840 40.297 38.460 -0.005 0.000 1.221 82 Y HN 0.806 nan 8.280 nan 0.000 0.460 83 G N 1.554 110.449 108.800 0.159 0.000 2.617 83 G HA2 0.513 4.472 3.960 -0.001 0.000 0.306 83 G HA3 0.513 4.472 3.960 -0.001 0.000 0.306 83 G C -2.035 172.923 174.900 0.098 0.000 1.360 83 G CA -0.761 44.402 45.100 0.104 0.000 0.983 83 G HN 0.489 nan 8.290 nan 0.000 0.496 84 Q N 1.252 121.111 119.800 0.098 0.000 2.309 84 Q HA 0.391 4.730 4.340 -0.001 0.000 0.270 84 Q C -0.609 175.437 176.000 0.076 0.000 1.023 84 Q CA -0.708 55.140 55.803 0.075 0.000 0.758 84 Q CB 1.766 30.547 28.738 0.072 0.000 1.247 84 Q HN 0.657 nan 8.270 nan 0.000 0.455 85 C N 5.871 125.208 119.300 0.062 0.000 2.651 85 C HA 0.226 4.685 4.460 -0.001 0.000 0.410 85 C C 1.285 176.309 174.990 0.057 0.000 1.372 85 C CA -0.231 58.827 59.018 0.066 0.000 1.707 85 C CB -0.979 26.791 27.740 0.051 0.000 2.501 85 C HN 1.041 nan 8.230 nan 0.000 0.598 86 L N 4.717 125.978 121.223 0.064 0.000 2.408 86 L HA 0.261 4.600 4.340 -0.001 0.000 0.215 86 L C 0.829 177.722 176.870 0.039 0.000 1.081 86 L CA 0.658 55.526 54.840 0.048 0.000 0.840 86 L CB -0.502 41.586 42.059 0.048 0.000 1.002 86 L HN 0.686 nan 8.230 nan 0.000 0.468 87 K N 0.088 120.515 120.400 0.046 0.000 2.578 87 K HA 0.579 4.898 4.320 -0.001 0.000 0.269 87 K C -1.557 175.069 176.600 0.043 0.000 0.941 87 K CA -0.588 55.721 56.287 0.036 0.000 0.847 87 K CB 2.943 35.461 32.500 0.029 0.000 1.397 87 K HN -0.339 nan 8.250 nan 0.000 0.422 88 V N 1.149 121.082 119.914 0.031 0.000 2.525 88 V HA 0.528 4.647 4.120 -0.001 0.000 0.299 88 V C 0.350 176.457 176.094 0.021 0.000 1.034 88 V CA -0.542 61.776 62.300 0.030 0.000 0.863 88 V CB 1.625 33.460 31.823 0.021 0.000 0.999 88 V HN 1.008 nan 8.190 nan 0.000 0.423 89 G N 2.807 111.621 108.800 0.023 0.000 2.782 89 G HA2 0.354 4.313 3.960 -0.001 0.000 0.201 89 G HA3 0.354 4.313 3.960 -0.001 0.000 0.201 89 G C 0.726 175.633 174.900 0.011 0.000 1.374 89 G CA -0.157 44.952 45.100 0.015 0.000 1.039 89 G HN 0.664 nan 8.290 nan 0.000 0.576 90 R N -1.121 119.384 120.500 0.009 0.000 2.070 90 R HA -0.048 4.292 4.340 -0.001 0.000 0.233 90 R C 1.881 178.186 176.300 0.009 0.000 1.137 90 R CA 2.266 58.369 56.100 0.005 0.000 0.945 90 R CB -0.316 29.987 30.300 0.005 0.000 0.845 90 R HN 0.372 nan 8.270 nan 0.000 0.430 91 S N -0.730 114.981 115.700 0.018 0.000 2.589 91 S HA 0.077 4.546 4.470 -0.001 0.000 0.235 91 S C 0.084 174.711 174.600 0.046 0.000 1.051 91 S CA -0.088 58.129 58.200 0.028 0.000 0.978 91 S CB 1.076 64.292 63.200 0.027 0.000 0.929 91 S HN 0.478 nan 8.310 nan 0.000 0.523 92 S N 1.674 117.401 115.700 0.045 0.000 2.554 92 S HA 0.743 5.212 4.470 -0.001 0.000 0.278 92 S C -0.587 174.061 174.600 0.079 0.000 1.242 92 S CA -0.611 57.627 58.200 0.064 0.000 1.051 92 S CB 0.710 63.935 63.200 0.042 0.000 0.986 92 S HN 0.244 nan 8.310 nan 0.000 0.502 93 I N 2.080 122.728 120.570 0.131 0.000 2.447 93 I HA 0.388 4.557 4.170 -0.001 0.000 0.287 93 I C -0.288 175.952 176.117 0.205 0.000 1.023 93 I CA -0.584 60.811 61.300 0.159 0.000 1.083 93 I CB 1.973 40.078 38.000 0.175 0.000 1.245 93 I HN 0.551 nan 8.210 nan 0.000 0.434 94 K N 7.410 127.895 120.400 0.142 0.000 2.213 94 K HA 0.688 5.007 4.320 -0.001 0.000 0.270 94 K C -0.944 175.755 176.600 0.165 0.000 1.002 94 K CA -0.526 55.841 56.287 0.134 0.000 0.868 94 K CB 2.121 34.662 32.500 0.068 0.000 1.093 94 K HN 0.508 nan 8.250 nan 0.000 0.454 95 I N 2.703 123.414 120.570 0.234 0.000 2.447 95 I HA 0.215 4.384 4.170 -0.001 0.000 0.287 95 I C -0.249 176.001 176.117 0.220 0.000 1.023 95 I CA -0.928 60.507 61.300 0.225 0.000 1.083 95 I CB 1.970 40.142 38.000 0.286 0.000 1.245 95 I HN 0.405 nan 8.210 nan 0.000 0.434 96 K N 5.704 126.198 120.400 0.157 0.000 2.339 96 K HA 0.435 4.755 4.320 -0.001 0.000 0.286 96 K C -1.094 175.610 176.600 0.173 0.000 1.050 96 K CA -0.250 56.127 56.287 0.151 0.000 0.956 96 K CB 0.864 33.429 32.500 0.108 0.000 0.990 96 K HN 0.418 nan 8.250 nan 0.000 0.475 97 V N 4.751 124.787 119.914 0.205 0.000 2.417 97 V HA 0.262 4.381 4.120 -0.001 0.000 0.291 97 V C -0.491 175.707 176.094 0.174 0.000 1.024 97 V CA -0.715 61.688 62.300 0.172 0.000 0.861 97 V CB 1.494 33.390 31.823 0.122 0.000 0.985 97 V HN 0.825 nan 8.190 nan 0.000 0.436 98 E N 2.981 123.319 120.200 0.230 0.000 2.187 98 E HA 0.578 4.927 4.350 -0.001 0.000 0.268 98 E C -1.369 175.439 176.600 0.348 0.000 0.896 98 E CA -0.667 55.901 56.400 0.280 0.000 0.766 98 E CB 2.643 32.625 29.700 0.471 0.000 1.142 98 E HN 0.448 nan 8.360 nan 0.000 0.408 99 V N 3.233 123.263 119.914 0.193 0.000 2.394 99 V HA 0.330 4.449 4.120 -0.001 0.000 0.282 99 V C -0.918 175.259 176.094 0.140 0.000 1.031 99 V CA -0.657 61.761 62.300 0.197 0.000 0.881 99 V CB 0.339 32.222 31.823 0.099 0.000 0.982 99 V HN 0.607 nan 8.190 nan 0.000 0.451 100 W N 3.558 124.930 121.300 0.121 0.000 2.736 100 W HA 0.736 5.395 4.660 -0.001 0.000 0.335 100 W C -0.306 176.208 176.519 -0.008 0.000 1.059 100 W CA -0.794 56.595 57.345 0.073 0.000 1.226 100 W CB 2.048 31.608 29.460 0.166 0.000 1.416 100 W HN 0.532 nan 8.180 nan 0.000 0.505 101 V N 0.422 120.340 119.914 0.005 0.000 2.667 101 V HA 0.703 4.822 4.120 -0.001 0.000 0.308 101 V C -0.790 175.226 176.094 -0.130 0.000 1.048 101 V CA -1.453 60.787 62.300 -0.101 0.000 0.928 101 V CB 1.763 33.438 31.823 -0.246 0.000 1.004 101 V HN 0.551 nan 8.190 nan 0.000 0.444 102 K N 2.510 122.888 120.400 -0.037 0.000 2.463 102 K HA 0.474 4.793 4.320 -0.001 0.000 0.255 102 K C -0.816 175.784 176.600 0.000 0.000 0.942 102 K CA -0.755 55.528 56.287 -0.006 0.000 0.814 102 K CB 1.501 34.028 32.500 0.045 0.000 1.122 102 K HN 0.729 nan 8.250 nan 0.000 0.425 103 K N 4.172 124.581 120.400 0.016 0.000 2.338 103 K HA 0.075 4.395 4.320 -0.001 0.000 0.290 103 K C 0.901 177.525 176.600 0.040 0.000 1.069 103 K CA 0.000 56.311 56.287 0.040 0.000 0.941 103 K CB 1.107 33.652 32.500 0.075 0.000 1.023 103 K HN 0.549 nan 8.250 nan 0.000 0.477 104 V N -0.468 119.465 119.914 0.032 0.000 3.379 104 V HA 0.297 4.416 4.120 -0.001 0.000 0.249 104 V C 1.059 177.168 176.094 0.025 0.000 1.184 104 V CA 0.745 63.062 62.300 0.028 0.000 1.106 104 V CB 0.284 32.122 31.823 0.024 0.000 0.826 104 V HN 0.515 nan 8.190 nan 0.000 0.465 105 A N 0.636 123.470 122.820 0.024 0.000 2.605 105 A HA 0.751 5.070 4.320 -0.001 0.000 0.292 105 A C 0.536 178.134 177.584 0.022 0.000 1.055 105 A CA 0.517 52.566 52.037 0.020 0.000 0.969 105 A CB -0.010 18.999 19.000 0.015 0.000 1.236 105 A HN 0.832 nan 8.150 nan 0.000 0.534 106 S N -1.049 114.669 115.700 0.029 0.000 2.618 106 S HA 0.680 5.149 4.470 -0.001 0.000 0.277 106 S C -1.150 173.476 174.600 0.043 0.000 1.138 106 S CA -0.810 57.409 58.200 0.033 0.000 0.844 106 S CB 1.331 64.551 63.200 0.034 0.000 1.127 106 S HN 0.087 nan 8.310 nan 0.000 0.474 107 E N 2.161 122.386 120.200 0.042 0.000 2.331 107 E HA 0.456 4.806 4.350 -0.001 0.000 0.272 107 E C -2.305 174.334 176.600 0.064 0.000 1.036 107 E CA -1.719 54.709 56.400 0.046 0.000 0.864 107 E CB 0.495 30.216 29.700 0.035 0.000 1.035 107 E HN 0.518 nan 8.360 nan 0.000 0.408 108 P HA 0.348 nan 4.420 nan 0.000 0.292 108 P C -0.035 177.307 177.300 0.070 0.000 1.287 108 P CA -0.462 62.676 63.100 0.063 0.000 0.800 108 P CB 0.734 32.472 31.700 0.063 0.000 0.945 109 I N 2.079 122.681 120.570 0.054 0.000 2.752 109 I HA 0.107 4.276 4.170 -0.001 0.000 0.289 109 I C 1.676 177.826 176.117 0.055 0.000 1.197 109 I CA 1.528 62.857 61.300 0.049 0.000 1.432 109 I CB -0.347 37.675 38.000 0.036 0.000 1.359 109 I HN 0.827 nan 8.210 nan 0.000 0.571 110 G N 4.218 113.052 108.800 0.057 0.000 2.217 110 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.246 110 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.246 110 G C 0.279 175.229 174.900 0.083 0.000 0.990 110 G CA -0.005 45.131 45.100 0.059 0.000 0.627 110 G HN 0.657 nan 8.290 nan 0.000 0.522 111 E N 1.299 121.564 120.200 0.108 0.000 2.415 111 E HA 0.433 4.782 4.350 -0.001 0.000 0.263 111 E C 0.630 177.325 176.600 0.159 0.000 0.995 111 E CA -0.073 56.428 56.400 0.170 0.000 0.915 111 E CB 0.226 30.062 29.700 0.226 0.000 0.951 111 E HN 0.564 nan 8.360 nan 0.000 0.449 112 R N 3.907 124.534 120.500 0.211 0.000 2.686 112 R HA 0.516 4.855 4.340 -0.001 0.000 0.283 112 R C -1.274 175.231 176.300 0.341 0.000 0.978 112 R CA -0.999 55.206 56.100 0.174 0.000 0.897 112 R CB 1.286 31.730 30.300 0.240 0.000 1.192 112 R HN 0.522 nan 8.270 nan 0.000 0.457 113 Y N -2.290 118.156 120.300 0.244 0.000 2.641 113 Y HA 0.422 4.971 4.550 -0.001 0.000 0.333 113 Y C -0.876 174.642 175.900 -0.637 0.000 1.174 113 Y CA -1.533 56.476 58.100 -0.151 0.000 1.057 113 Y CB 0.503 38.893 38.460 -0.117 0.000 1.322 113 Y HN 0.680 nan 8.280 nan 0.000 0.457 114 C N 3.091 121.666 119.300 -1.208 0.000 2.576 114 C HA 0.510 4.969 4.460 -0.001 0.000 0.401 114 C C 1.561 176.329 174.990 -0.370 0.000 1.314 114 C CA 0.546 58.809 59.018 -1.258 0.000 1.855 114 C CB -0.542 26.446 27.740 -1.253 0.000 2.537 114 C HN 0.933 nan 8.230 nan 0.000 0.578 115 V N 3.618 123.401 119.914 -0.219 0.000 3.379 115 V HA 0.378 4.497 4.120 -0.001 0.000 0.249 115 V C 0.582 176.675 176.094 -0.002 0.000 1.184 115 V CA 0.650 62.950 62.300 0.001 0.000 1.106 115 V CB -0.381 31.500 31.823 0.097 0.000 0.826 115 V HN 0.847 nan 8.190 nan 0.000 0.465 116 T N 2.178 116.695 114.554 -0.061 0.000 2.932 116 T HA 0.628 4.977 4.350 -0.001 0.000 0.318 116 T C -1.723 172.917 174.700 -0.101 0.000 1.265 116 T CA -0.160 61.879 62.100 -0.100 0.000 1.036 116 T CB 2.511 71.331 68.868 -0.081 0.000 1.209 116 T HN 0.733 nan 8.240 nan 0.000 0.484 117 D N -0.033 120.283 120.400 -0.139 0.000 2.579 117 D HA 0.819 5.458 4.640 -0.001 0.000 0.257 117 D C -1.060 175.186 176.300 -0.089 0.000 1.176 117 D CA -0.992 52.973 54.000 -0.059 0.000 0.914 117 D CB 1.585 42.378 40.800 -0.012 0.000 1.431 117 D HN 0.958 nan 8.370 nan 0.000 0.454 118 A N -0.480 122.343 122.820 0.006 0.000 2.567 118 A HA 0.570 4.889 4.320 -0.001 0.000 0.291 118 A C -1.928 175.692 177.584 0.059 0.000 1.048 118 A CA -0.710 51.309 52.037 -0.031 0.000 0.661 118 A CB 1.174 20.121 19.000 -0.088 0.000 1.288 118 A HN 0.610 nan 8.150 nan 0.000 0.424 119 V N 1.144 121.028 119.914 -0.050 0.000 2.378 119 V HA 0.568 4.687 4.120 -0.001 0.000 0.288 119 V C -1.100 174.934 176.094 -0.100 0.000 1.016 119 V CA -0.195 62.116 62.300 0.018 0.000 0.840 119 V CB 0.770 32.586 31.823 -0.013 0.000 0.994 119 V HN 0.642 nan 8.190 nan 0.000 0.431 120 F N 2.075 121.979 119.950 -0.076 0.000 2.399 120 F HA 0.623 5.149 4.527 -0.002 0.000 0.334 120 F C 0.843 176.435 175.800 -0.345 0.000 1.097 120 F CA -0.291 57.552 58.000 -0.262 0.000 1.076 120 F CB 1.987 40.812 39.000 -0.292 0.000 1.162 120 F HN 0.332 nan 8.300 nan 0.000 0.495 121 T N 3.868 118.205 114.554 -0.363 0.000 2.792 121 T HA 0.605 4.954 4.350 -0.001 0.000 0.280 121 T C -0.982 173.411 174.700 -0.513 0.000 0.990 121 T CA -0.442 61.490 62.100 -0.280 0.000 0.960 121 T CB 0.460 69.243 68.868 -0.142 0.000 0.939 121 T HN 0.158 nan 8.240 nan 0.000 0.439 122 F N 1.148 121.142 119.950 0.073 0.000 2.538 122 F HA 0.730 5.256 4.527 -0.002 0.000 0.325 122 F C -0.177 175.643 175.800 0.034 0.000 1.066 122 F CA -1.194 56.838 58.000 0.054 0.000 0.946 122 F CB 1.657 40.683 39.000 0.043 0.000 1.199 122 F HN 0.164 nan 8.300 nan 0.000 0.473 123 V N 1.939 121.975 119.914 0.204 0.000 2.483 123 V HA 0.627 4.746 4.120 -0.001 0.000 0.297 123 V C -0.196 175.963 176.094 0.109 0.000 1.027 123 V CA -1.282 61.090 62.300 0.120 0.000 0.855 123 V CB 1.465 33.330 31.823 0.070 0.000 0.995 123 V HN 0.953 nan 8.190 nan 0.000 0.424 124 A N 5.083 127.952 122.820 0.082 0.000 2.548 124 A HA 0.508 4.827 4.320 -0.001 0.000 0.247 124 A C 0.044 177.655 177.584 0.045 0.000 1.067 124 A CA 0.312 52.383 52.037 0.056 0.000 0.757 124 A CB -0.035 18.989 19.000 0.040 0.000 0.996 124 A HN 1.529 nan 8.150 nan 0.000 0.504 125 V N 0.883 120.821 119.914 0.041 0.000 3.040 125 V HA 0.764 4.883 4.120 -0.001 0.000 0.312 125 V C -0.322 175.787 176.094 0.026 0.000 1.115 125 V CA -0.671 61.649 62.300 0.033 0.000 0.998 125 V CB 1.894 33.739 31.823 0.035 0.000 1.042 125 V HN 0.938 nan 8.190 nan 0.000 0.433 126 D N 1.522 121.935 120.400 0.021 0.000 2.478 126 D HA 0.243 4.882 4.640 -0.001 0.000 0.274 126 D C 0.688 176.997 176.300 0.016 0.000 1.234 126 D CA -0.326 53.685 54.000 0.018 0.000 1.069 126 D CB 0.146 40.955 40.800 0.015 0.000 1.113 126 D HN 0.387 nan 8.370 nan 0.000 0.571 127 N N -0.641 118.067 118.700 0.013 0.000 2.309 127 N HA -0.089 4.650 4.740 -0.001 0.000 0.182 127 N C 0.659 176.176 175.510 0.012 0.000 1.018 127 N CA 0.518 53.575 53.050 0.011 0.000 0.876 127 N CB -0.398 38.094 38.487 0.009 0.000 0.972 127 N HN 0.388 nan 8.380 nan 0.000 0.434 128 N N 0.241 118.948 118.700 0.012 0.000 2.461 128 N HA 0.039 4.778 4.740 -0.001 0.000 0.188 128 N C 0.823 176.341 175.510 0.014 0.000 1.134 128 N CA 0.591 53.648 53.050 0.012 0.000 0.878 128 N CB 0.323 38.816 38.487 0.011 0.000 0.972 128 N HN 0.261 nan 8.380 nan 0.000 0.456 129 G N 1.279 110.090 108.800 0.017 0.000 2.179 129 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.257 129 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.257 129 G C 0.122 175.034 174.900 0.020 0.000 1.010 129 G CA 0.026 45.139 45.100 0.021 0.000 0.736 129 G HN 0.323 nan 8.290 nan 0.000 0.513 130 R N 0.517 121.028 120.500 0.018 0.000 2.457 130 R HA 0.535 4.874 4.340 -0.001 0.000 0.284 130 R C 1.121 177.432 176.300 0.019 0.000 1.024 130 R CA 0.190 56.300 56.100 0.017 0.000 1.025 130 R CB 0.890 31.198 30.300 0.013 0.000 1.063 130 R HN 0.462 nan 8.270 nan 0.000 0.493 131 S N 2.790 118.502 115.700 0.019 0.000 2.560 131 S HA 0.151 4.620 4.470 -0.001 0.000 0.284 131 S C 0.040 174.651 174.600 0.018 0.000 1.327 131 S CA -0.546 57.667 58.200 0.022 0.000 1.055 131 S CB 0.700 63.913 63.200 0.021 0.000 0.868 131 S HN 0.707 nan 8.310 nan 0.000 0.506 132 R N 0.366 120.878 120.500 0.020 0.000 2.888 132 R HA 0.605 4.944 4.340 -0.001 0.000 0.266 132 R C -1.201 175.106 176.300 0.012 0.000 1.020 132 R CA -0.951 55.158 56.100 0.015 0.000 0.963 132 R CB 0.612 30.921 30.300 0.016 0.000 1.197 132 R HN 0.484 nan 8.270 nan 0.000 0.481 133 T N 2.333 116.890 114.554 0.006 0.000 2.814 133 T HA 0.251 4.601 4.350 -0.001 0.000 0.297 133 T C 0.639 175.334 174.700 -0.009 0.000 0.956 133 T CA -0.371 61.728 62.100 -0.001 0.000 1.123 133 T CB 0.229 69.094 68.868 -0.005 0.000 0.902 133 T HN 0.326 nan 8.240 nan 0.000 0.528 134 I N 6.805 127.367 120.570 -0.013 0.000 2.662 134 I HA 0.082 4.252 4.170 -0.001 0.000 0.285 134 I C -1.562 174.514 176.117 -0.069 0.000 1.161 134 I CA -1.563 59.715 61.300 -0.037 0.000 1.415 134 I CB 0.155 38.138 38.000 -0.029 0.000 1.385 134 I HN 0.356 nan 8.210 nan 0.000 0.552 135 P HA 0.103 nan 4.420 nan 0.000 0.271 135 P C -0.162 177.046 177.300 -0.152 0.000 1.226 135 P CA -0.324 62.699 63.100 -0.128 0.000 0.765 135 P CB 0.909 32.515 31.700 -0.156 0.000 0.835 136 R N 1.011 121.455 120.500 -0.092 0.000 2.246 136 R HA 0.012 4.352 4.340 -0.001 0.000 0.199 136 R C 1.103 177.362 176.300 -0.070 0.000 0.984 136 R CA 0.585 56.640 56.100 -0.076 0.000 1.015 136 R CB -0.255 30.018 30.300 -0.045 0.000 0.930 136 R HN 0.582 nan 8.270 nan 0.000 0.475 137 E N 1.395 121.556 120.200 -0.066 0.000 2.301 137 E HA 0.043 4.392 4.350 -0.001 0.000 0.275 137 E C -0.606 175.968 176.600 -0.043 0.000 1.030 137 E CA -0.369 56.007 56.400 -0.040 0.000 0.852 137 E CB 0.455 30.143 29.700 -0.021 0.000 1.060 137 E HN 0.049 nan 8.360 nan 0.000 0.401 138 N N 1.862 120.556 118.700 -0.010 0.000 2.716 138 N HA -0.219 4.520 4.740 -0.001 0.000 0.250 138 N C -0.918 174.629 175.510 0.062 0.000 1.033 138 N CA 0.817 53.884 53.050 0.030 0.000 0.727 138 N CB -1.259 37.260 38.487 0.053 0.000 0.950 138 N HN 0.588 nan 8.380 nan 0.000 0.541 139 N N 1.223 119.917 118.700 -0.011 0.000 2.804 139 N HA 0.098 4.838 4.740 -0.001 0.000 0.251 139 N C 1.245 176.766 175.510 0.019 0.000 1.250 139 N CA -0.346 52.676 53.050 -0.047 0.000 0.820 139 N CB 0.612 38.920 38.487 -0.299 0.000 1.156 139 N HN 0.354 nan 8.380 nan 0.000 0.512 140 Q N 0.406 120.251 119.800 0.075 0.000 2.297 140 Q HA -0.046 4.293 4.340 -0.001 0.000 0.204 140 Q C 0.174 176.201 176.000 0.045 0.000 0.962 140 Q CA 1.071 56.901 55.803 0.045 0.000 0.879 140 Q CB 0.176 28.936 28.738 0.037 0.000 0.947 140 Q HN 0.218 nan 8.270 nan 0.000 0.462 141 E N 1.570 121.820 120.200 0.082 0.000 2.051 141 E HA -0.166 4.183 4.350 -0.001 0.000 0.192 141 E C 1.803 178.420 176.600 0.029 0.000 0.991 141 E CA 1.185 57.622 56.400 0.061 0.000 0.799 141 E CB -0.312 29.450 29.700 0.103 0.000 0.748 141 E HN 0.312 nan 8.360 nan 0.000 0.449 142 L N 1.175 122.404 121.223 0.010 0.000 2.046 142 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 142 L C 2.195 179.061 176.870 -0.006 0.000 1.077 142 L CA 1.967 56.800 54.840 -0.012 0.000 0.747 142 L CB -0.424 41.604 42.059 -0.052 0.000 0.896 142 L HN 0.167 nan 8.230 nan 0.000 0.432 143 E N -0.394 119.803 120.200 -0.004 0.000 2.085 143 E HA -0.325 4.024 4.350 -0.001 0.000 0.194 143 E C 2.259 178.861 176.600 0.003 0.000 0.994 143 E CA 1.651 58.050 56.400 -0.001 0.000 0.801 143 E CB -0.138 29.562 29.700 0.001 0.000 0.743 143 E HN 0.549 nan 8.360 nan 0.000 0.453 144 K N -0.129 120.276 120.400 0.007 0.000 2.057 144 K HA -0.112 4.207 4.320 -0.001 0.000 0.206 144 K C 2.032 178.637 176.600 0.009 0.000 1.050 144 K CA 1.120 57.412 56.287 0.008 0.000 0.935 144 K CB -0.164 32.342 32.500 0.009 0.000 0.715 144 K HN 0.160 nan 8.250 nan 0.000 0.439 145 A N 1.146 123.972 122.820 0.010 0.000 1.930 145 A HA -0.085 4.235 4.320 -0.001 0.000 0.217 145 A C 2.055 179.647 177.584 0.012 0.000 1.175 145 A CA 1.142 53.188 52.037 0.014 0.000 0.627 145 A CB -0.505 18.505 19.000 0.016 0.000 0.815 145 A HN 0.315 nan 8.150 nan 0.000 0.443 146 L N -1.048 120.180 121.223 0.008 0.000 2.156 146 L HA -0.105 4.234 4.340 -0.001 0.000 0.208 146 L C 2.980 179.854 176.870 0.006 0.000 1.095 146 L CA 0.817 55.661 54.840 0.006 0.000 0.770 146 L CB -0.453 41.607 42.059 0.002 0.000 0.914 146 L HN 0.435 nan 8.230 nan 0.000 0.439 147 A N -0.147 122.676 122.820 0.005 0.000 1.929 147 A HA -0.109 4.211 4.320 -0.001 0.000 0.216 147 A C 2.093 179.680 177.584 0.005 0.000 1.176 147 A CA 1.022 53.062 52.037 0.004 0.000 0.628 147 A CB -0.348 18.654 19.000 0.003 0.000 0.816 147 A HN 0.216 nan 8.150 nan 0.000 0.444 148 L N -0.027 121.200 121.223 0.007 0.000 2.046 148 L HA -0.089 4.250 4.340 -0.001 0.000 0.208 148 L C 2.354 179.230 176.870 0.011 0.000 1.077 148 L CA 1.385 56.230 54.840 0.009 0.000 0.747 148 L CB -0.915 41.151 42.059 0.011 0.000 0.896 148 L HN 0.379 nan 8.230 nan 0.000 0.432 149 I N -1.450 119.128 120.570 0.013 0.000 2.226 149 I HA -0.315 3.854 4.170 -0.001 0.000 0.245 149 I C 2.649 178.772 176.117 0.010 0.000 1.100 149 I CA 1.413 62.722 61.300 0.014 0.000 1.374 149 I CB -0.348 37.661 38.000 0.015 0.000 1.057 149 I HN 0.248 nan 8.210 nan 0.000 0.413 150 S N 0.455 116.160 115.700 0.008 0.000 2.419 150 S HA -0.208 4.261 4.470 -0.001 0.000 0.233 150 S C 1.759 176.362 174.600 0.005 0.000 1.016 150 S CA 1.475 59.678 58.200 0.006 0.000 0.974 150 S CB -0.245 62.957 63.200 0.004 0.000 0.786 150 S HN 0.441 nan 8.310 nan 0.000 0.492 151 E N -0.081 120.122 120.200 0.005 0.000 2.427 151 E HA 0.069 4.419 4.350 -0.001 0.000 0.196 151 E C 0.827 177.431 176.600 0.006 0.000 1.028 151 E CA 0.345 56.748 56.400 0.004 0.000 0.864 151 E CB 0.202 29.904 29.700 0.003 0.000 0.813 151 E HN 0.497 nan 8.360 nan 0.000 0.514 152 Q N 0.000 119.805 119.800 0.008 0.000 2.315 152 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 152 Q CA 0.000 55.808 55.803 0.009 0.000 1.022 152 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 152 Q HN 0.000 nan 8.270 nan 0.000 0.481