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 2z6n_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHWTSEEKQY ITSLWAKVNV GEVGGEALAR LLIVYPWTQR FFASFGNLSS DATA SEQUENCE ANAILHNAKV LAHGQKVLTS FGEAVKNLDN IKKTFAQLSE LHCEKLHVDP DATA SEQUENCE ENFKLLGNIL IIVLATHFPK EFTPASQAAW TKLVNAVAHA LALGYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.491 176.094 -1.005 0.000 1.182 1 V CA 0.000 61.974 62.300 -0.544 0.000 1.235 1 V CB 0.000 31.410 31.823 -0.688 0.000 1.184 2 H N -2.181 116.755 119.070 -0.225 0.000 2.604 2 H HA -0.206 4.350 4.556 -0.000 0.000 0.324 2 H C -0.885 174.330 175.328 -0.188 0.000 1.068 2 H CA 1.043 57.002 56.048 -0.148 0.000 1.091 2 H CB -1.912 27.774 29.762 -0.127 0.000 1.611 2 H HN 0.777 nan 8.280 nan 0.000 0.387 3 W N 1.919 123.198 121.300 -0.035 0.000 2.238 3 W HA 0.326 4.985 4.660 -0.000 0.000 0.321 3 W C 1.005 177.530 176.519 0.010 0.000 1.293 3 W CA 0.400 57.720 57.345 -0.041 0.000 1.204 3 W CB 0.959 30.374 29.460 -0.075 0.000 1.167 3 W HN 0.555 nan 8.180 nan 0.000 0.553 4 T N -1.044 113.664 114.554 0.257 0.000 2.904 4 T HA 0.126 4.476 4.350 -0.000 0.000 0.290 4 T C 1.344 176.126 174.700 0.136 0.000 1.018 4 T CA -0.185 62.012 62.100 0.161 0.000 1.075 4 T CB 1.408 70.352 68.868 0.127 0.000 0.986 4 T HN 0.520 nan 8.240 nan 0.000 0.523 5 S N 0.601 116.344 115.700 0.073 0.000 2.400 5 S HA -0.204 4.266 4.470 -0.000 0.000 0.232 5 S C 1.782 176.377 174.600 -0.008 0.000 1.025 5 S CA 1.316 59.531 58.200 0.025 0.000 0.993 5 S CB -0.713 62.490 63.200 0.005 0.000 0.808 5 S HN 0.883 nan 8.310 nan 0.000 0.478 6 E N 1.265 121.469 120.200 0.006 0.000 2.107 6 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 6 E C 2.097 178.693 176.600 -0.007 0.000 0.982 6 E CA 1.179 57.544 56.400 -0.060 0.000 0.809 6 E CB -0.091 29.609 29.700 0.000 0.000 0.756 6 E HN 0.747 nan 8.360 nan 0.000 0.459 7 E N 0.441 120.738 120.200 0.161 0.000 2.051 7 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 7 E C 2.056 178.690 176.600 0.056 0.000 0.991 7 E CA 1.043 57.601 56.400 0.263 0.000 0.799 7 E CB 0.002 29.946 29.700 0.407 0.000 0.748 7 E HN 0.146 nan 8.360 nan 0.000 0.449 8 K N 0.575 120.954 120.400 -0.035 0.000 2.103 8 K HA -0.246 4.074 4.320 -0.000 0.000 0.207 8 K C 2.272 178.775 176.600 -0.162 0.000 1.048 8 K CA 1.394 57.555 56.287 -0.210 0.000 0.930 8 K CB -0.102 32.302 32.500 -0.160 0.000 0.716 8 K HN -0.013 nan 8.250 nan 0.000 0.444 9 Q N 0.145 119.874 119.800 -0.118 0.000 2.123 9 Q HA -0.127 4.213 4.340 -0.000 0.000 0.199 9 Q C 1.601 177.556 176.000 -0.076 0.000 0.966 9 Q CA 1.459 57.186 55.803 -0.126 0.000 0.845 9 Q CB -0.204 28.419 28.738 -0.191 0.000 0.907 9 Q HN 0.289 nan 8.270 nan 0.000 0.439 10 Y N -0.033 120.260 120.300 -0.011 0.000 2.207 10 Y HA -0.155 4.394 4.550 -0.000 0.000 0.287 10 Y C 1.919 177.877 175.900 0.097 0.000 1.156 10 Y CA 1.229 59.366 58.100 0.060 0.000 1.182 10 Y CB -0.181 38.313 38.460 0.057 0.000 0.979 10 Y HN 0.154 nan 8.280 nan 0.000 0.521 11 I N -1.046 119.501 120.570 -0.039 0.000 2.188 11 I HA -0.250 3.920 4.170 -0.000 0.000 0.237 11 I C 2.509 178.654 176.117 0.047 0.000 1.073 11 I CA 1.752 62.840 61.300 -0.355 0.000 1.359 11 I CB -0.882 36.600 38.000 -0.864 0.000 1.083 11 I HN 0.205 nan 8.210 nan 0.000 0.412 12 T N -2.081 112.450 114.554 -0.039 0.000 2.788 12 T HA -0.202 4.148 4.350 -0.000 0.000 0.268 12 T C 2.046 176.841 174.700 0.157 0.000 1.044 12 T CA 1.673 63.812 62.100 0.066 0.000 1.139 12 T CB -0.586 68.273 68.868 -0.014 0.000 0.867 12 T HN 0.261 nan 8.240 nan 0.000 0.454 13 S N 0.817 116.588 115.700 0.120 0.000 2.356 13 S HA 0.013 4.483 4.470 -0.000 0.000 0.223 13 S C 1.952 176.623 174.600 0.119 0.000 1.032 13 S CA 1.194 59.456 58.200 0.105 0.000 1.005 13 S CB -0.646 62.599 63.200 0.075 0.000 0.867 13 S HN 0.569 nan 8.310 nan 0.000 0.449 14 L N 0.436 121.774 121.223 0.192 0.000 2.056 14 L HA -0.019 4.321 4.340 -0.000 0.000 0.207 14 L C 2.368 179.239 176.870 0.001 0.000 1.078 14 L CA 1.509 56.345 54.840 -0.007 0.000 0.749 14 L CB -0.439 41.671 42.059 0.085 0.000 0.901 14 L HN 0.620 nan 8.230 nan 0.000 0.433 15 W N 0.644 122.025 121.300 0.134 0.000 2.363 15 W HA -0.249 4.411 4.660 0.000 0.000 0.296 15 W C 2.174 178.727 176.519 0.057 0.000 1.212 15 W CA 1.359 58.782 57.345 0.132 0.000 1.260 15 W CB -0.047 29.569 29.460 0.260 0.000 1.131 15 W HN 0.349 nan 8.180 nan 0.000 0.530 16 A N 0.599 123.493 122.820 0.123 0.000 2.076 16 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 16 A C 1.855 179.408 177.584 -0.051 0.000 1.160 16 A CA 1.714 53.763 52.037 0.021 0.000 0.653 16 A CB -0.513 18.527 19.000 0.067 0.000 0.801 16 A HN 0.375 nan 8.150 nan 0.000 0.455 17 K N -0.830 119.540 120.400 -0.050 0.000 2.367 17 K HA 0.227 4.547 4.320 -0.000 0.000 0.194 17 K C -0.248 176.409 176.600 0.096 0.000 1.027 17 K CA -0.188 56.127 56.287 0.047 0.000 1.075 17 K CB 0.569 33.164 32.500 0.157 0.000 0.845 17 K HN 0.227 nan 8.250 nan 0.000 0.529 18 V N 2.672 122.519 119.914 -0.112 0.000 2.585 18 V HA -0.052 4.068 4.120 -0.000 0.000 0.296 18 V C 0.158 176.101 176.094 -0.252 0.000 1.035 18 V CA -0.133 62.065 62.300 -0.171 0.000 1.084 18 V CB 0.603 32.055 31.823 -0.619 0.000 0.953 18 V HN 0.267 nan 8.190 nan 0.000 0.483 19 N N 4.116 122.730 118.700 -0.143 0.000 2.448 19 N HA 0.158 4.898 4.740 -0.000 0.000 0.250 19 N C 0.859 176.249 175.510 -0.199 0.000 1.136 19 N CA -0.419 52.545 53.050 -0.143 0.000 0.953 19 N CB 1.046 39.491 38.487 -0.069 0.000 1.251 19 N HN 0.474 nan 8.380 nan 0.000 0.502 20 V N 3.329 123.101 119.914 -0.237 0.000 2.343 20 V HA -0.174 3.946 4.120 -0.000 0.000 0.247 20 V C 2.342 178.382 176.094 -0.091 0.000 1.051 20 V CA 2.256 64.436 62.300 -0.201 0.000 1.036 20 V CB -0.901 30.836 31.823 -0.142 0.000 0.654 20 V HN 0.857 nan 8.190 nan 0.000 0.451 21 G N -0.836 107.923 108.800 -0.068 0.000 2.418 21 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.217 21 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.217 21 G C 1.552 176.422 174.900 -0.050 0.000 1.158 21 G CA 1.034 46.111 45.100 -0.040 0.000 0.771 21 G HN 0.583 nan 8.290 nan 0.000 0.545 22 E N -0.205 119.956 120.200 -0.065 0.000 2.028 22 E HA -0.068 4.282 4.350 -0.000 0.000 0.190 22 E C 2.660 179.200 176.600 -0.101 0.000 0.984 22 E CA 0.915 57.284 56.400 -0.052 0.000 0.800 22 E CB -0.076 29.621 29.700 -0.004 0.000 0.758 22 E HN 0.201 nan 8.360 nan 0.000 0.448 23 V N 0.769 120.563 119.914 -0.201 0.000 2.407 23 V HA -0.185 3.935 4.120 -0.000 0.000 0.248 23 V C 2.327 178.322 176.094 -0.165 0.000 1.055 23 V CA 1.864 63.979 62.300 -0.308 0.000 1.049 23 V CB -0.759 30.836 31.823 -0.380 0.000 0.662 23 V HN 0.505 nan 8.190 nan 0.000 0.455 24 G N -0.012 108.733 108.800 -0.091 0.000 2.402 24 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.216 24 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.216 24 G C 1.635 176.519 174.900 -0.027 0.000 1.162 24 G CA 0.821 45.904 45.100 -0.029 0.000 0.777 24 G HN 0.566 nan 8.290 nan 0.000 0.539 25 G N 0.444 109.224 108.800 -0.032 0.000 2.418 25 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.217 25 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.217 25 G C 1.645 176.522 174.900 -0.038 0.000 1.158 25 G CA 1.008 46.094 45.100 -0.023 0.000 0.771 25 G HN 0.378 nan 8.290 nan 0.000 0.545 26 E N 0.747 120.913 120.200 -0.057 0.000 2.072 26 E HA -0.075 4.275 4.350 -0.000 0.000 0.191 26 E C 2.989 179.552 176.600 -0.061 0.000 0.985 26 E CA 1.011 57.376 56.400 -0.059 0.000 0.801 26 E CB -0.373 29.289 29.700 -0.063 0.000 0.750 26 E HN 0.357 nan 8.360 nan 0.000 0.452 27 A N 1.721 124.500 122.820 -0.068 0.000 1.877 27 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 27 A C 2.194 179.768 177.584 -0.017 0.000 1.186 27 A CA 0.970 52.977 52.037 -0.050 0.000 0.620 27 A CB -0.534 18.429 19.000 -0.061 0.000 0.822 27 A HN 0.212 nan 8.150 nan 0.000 0.443 28 L N -0.547 120.669 121.223 -0.012 0.000 2.072 28 L HA -0.058 4.282 4.340 -0.000 0.000 0.205 28 L C 2.744 179.576 176.870 -0.063 0.000 1.079 28 L CA 2.138 56.968 54.840 -0.016 0.000 0.752 28 L CB -1.303 40.764 42.059 0.012 0.000 0.906 28 L HN 0.414 nan 8.230 nan 0.000 0.436 29 A N 0.163 122.951 122.820 -0.053 0.000 1.883 29 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 29 A C 2.310 179.851 177.584 -0.072 0.000 1.186 29 A CA 1.650 53.650 52.037 -0.063 0.000 0.624 29 A CB -0.503 18.466 19.000 -0.051 0.000 0.822 29 A HN 0.448 nan 8.150 nan 0.000 0.444 30 R N -1.218 119.243 120.500 -0.065 0.000 2.115 30 R HA -0.060 4.280 4.340 -0.000 0.000 0.230 30 R C 2.101 178.348 176.300 -0.090 0.000 1.111 30 R CA 1.227 57.278 56.100 -0.081 0.000 0.976 30 R CB -0.494 29.765 30.300 -0.067 0.000 0.870 30 R HN 0.512 nan 8.270 nan 0.000 0.445 31 L N 0.669 121.872 121.223 -0.033 0.000 1.994 31 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 31 L C 1.750 178.584 176.870 -0.060 0.000 1.071 31 L CA 1.710 56.567 54.840 0.027 0.000 0.745 31 L CB -0.336 41.762 42.059 0.064 0.000 0.892 31 L HN 0.051 nan 8.230 nan 0.000 0.431 32 L N -0.631 120.533 121.223 -0.098 0.000 2.131 32 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 32 L C 2.343 179.142 176.870 -0.117 0.000 1.092 32 L CA 1.713 56.485 54.840 -0.114 0.000 0.759 32 L CB -0.738 41.237 42.059 -0.140 0.000 0.903 32 L HN 0.277 nan 8.230 nan 0.000 0.435 33 I N -2.067 118.429 120.570 -0.125 0.000 2.339 33 I HA -0.160 4.010 4.170 -0.000 0.000 0.245 33 I C 2.166 178.166 176.117 -0.195 0.000 1.096 33 I CA 0.486 61.711 61.300 -0.124 0.000 1.408 33 I CB -0.119 37.821 38.000 -0.100 0.000 1.092 33 I HN -0.044 nan 8.210 nan 0.000 0.423 34 V N -0.384 119.343 119.914 -0.313 0.000 2.591 34 V HA -0.165 3.955 4.120 -0.000 0.000 0.249 34 V C 0.148 175.787 176.094 -0.759 0.000 1.053 34 V CA 1.234 63.204 62.300 -0.551 0.000 1.068 34 V CB -0.519 30.846 31.823 -0.764 0.000 0.689 34 V HN 0.309 nan 8.190 nan 0.000 0.462 35 Y N -0.623 119.465 120.300 -0.355 0.000 2.837 35 Y HA 0.404 4.954 4.550 0.000 0.000 0.356 35 Y C -1.939 173.451 175.900 -0.850 0.000 1.035 35 Y CA -3.123 54.462 58.100 -0.858 0.000 1.165 35 Y CB 0.424 38.218 38.460 -1.109 0.000 1.147 35 Y HN 0.178 nan 8.280 nan 0.000 0.628 36 P HA -0.178 nan 4.420 nan 0.000 0.219 36 P C 1.337 178.652 177.300 0.024 0.000 1.146 36 P CA 1.571 64.625 63.100 -0.076 0.000 0.808 36 P CB -0.054 31.671 31.700 0.042 0.000 0.779 37 W N 0.277 121.659 121.300 0.137 0.000 2.421 37 W HA -0.138 4.522 4.660 0.000 0.000 0.270 37 W C 1.540 178.158 176.519 0.164 0.000 1.233 37 W CA 1.587 58.998 57.345 0.111 0.000 1.226 37 W CB -2.543 26.976 29.460 0.097 0.000 1.121 37 W HN -0.054 nan 8.180 nan 0.000 0.579 38 T N -1.528 112.949 114.554 -0.128 0.000 3.007 38 T HA -0.188 4.162 4.350 -0.000 0.000 0.270 38 T C 1.528 176.465 174.700 0.396 0.000 1.107 38 T CA 1.531 63.766 62.100 0.225 0.000 1.118 38 T CB -0.594 68.321 68.868 0.078 0.000 0.889 38 T HN 0.490 nan 8.240 nan 0.000 0.506 39 Q N 0.514 120.440 119.800 0.210 0.000 2.291 39 Q HA -0.034 4.306 4.340 -0.000 0.000 0.206 39 Q C 2.436 178.531 176.000 0.159 0.000 0.976 39 Q CA 0.857 56.793 55.803 0.222 0.000 0.875 39 Q CB -0.290 28.508 28.738 0.100 0.000 0.927 39 Q HN 0.596 nan 8.270 nan 0.000 0.450 40 R N 0.331 120.851 120.500 0.033 0.000 2.139 40 R HA -0.170 4.170 4.340 -0.000 0.000 0.243 40 R C 1.016 177.114 176.300 -0.337 0.000 1.145 40 R CA 1.352 57.328 56.100 -0.207 0.000 0.976 40 R CB -0.071 29.983 30.300 -0.411 0.000 0.866 40 R HN 0.207 nan 8.270 nan 0.000 0.449 41 F N -1.064 118.801 119.950 -0.143 0.000 2.797 41 F HA 0.126 4.652 4.527 -0.000 0.000 0.302 41 F C 0.282 175.543 175.800 -0.898 0.000 1.130 41 F CA 0.295 57.997 58.000 -0.496 0.000 1.387 41 F CB 0.429 39.043 39.000 -0.642 0.000 1.107 41 F HN -0.071 nan 8.300 nan 0.000 0.577 42 F N -1.285 118.590 119.950 -0.124 0.000 2.841 42 F HA 0.440 4.967 4.527 0.000 0.000 0.358 42 F C 1.485 177.205 175.800 -0.132 0.000 1.261 42 F CA -0.532 57.224 58.000 -0.406 0.000 1.233 42 F CB -0.511 38.012 39.000 -0.796 0.000 1.008 42 F HN -0.073 nan 8.300 nan 0.000 0.507 43 A N 0.126 122.981 122.820 0.057 0.000 1.978 43 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 43 A C 2.324 180.013 177.584 0.175 0.000 1.170 43 A CA 2.236 54.330 52.037 0.095 0.000 0.636 43 A CB -0.708 18.315 19.000 0.038 0.000 0.810 43 A HN 0.417 nan 8.150 nan 0.000 0.448 44 S N -1.809 114.046 115.700 0.258 0.000 2.562 44 S HA 0.082 4.552 4.470 -0.000 0.000 0.221 44 S C 1.056 175.879 174.600 0.371 0.000 0.975 44 S CA 0.284 58.651 58.200 0.277 0.000 0.918 44 S CB -0.559 62.788 63.200 0.245 0.000 0.772 44 S HN 0.299 nan 8.310 nan 0.000 0.531 45 F N 2.827 122.839 119.950 0.104 0.000 2.811 45 F HA 0.400 4.927 4.527 -0.000 0.000 0.301 45 F C 1.904 177.744 175.800 0.067 0.000 1.151 45 F CA -0.363 57.694 58.000 0.095 0.000 1.412 45 F CB -0.740 38.336 39.000 0.126 0.000 1.113 45 F HN 0.486 nan 8.300 nan 0.000 0.579 46 G N 0.416 109.349 108.800 0.222 0.000 2.542 46 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.235 46 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.235 46 G C -0.133 174.842 174.900 0.124 0.000 1.286 46 G CA -0.429 44.750 45.100 0.132 0.000 0.904 46 G HN 0.276 nan 8.290 nan 0.000 0.577 47 N N 1.036 119.790 118.700 0.089 0.000 2.434 47 N HA 0.266 5.006 4.740 -0.000 0.000 0.268 47 N C 0.841 176.399 175.510 0.081 0.000 1.256 47 N CA 0.360 53.453 53.050 0.072 0.000 0.914 47 N CB -0.082 38.436 38.487 0.051 0.000 1.088 47 N HN 0.564 nan 8.380 nan 0.000 0.478 48 L N 2.331 123.597 121.223 0.072 0.000 3.289 48 L HA 0.121 4.461 4.340 -0.000 0.000 0.291 48 L C 1.446 178.341 176.870 0.042 0.000 1.279 48 L CA -0.143 54.733 54.840 0.060 0.000 1.025 48 L CB 0.134 42.231 42.059 0.063 0.000 1.413 48 L HN 0.487 nan 8.230 nan 0.000 0.593 49 S N -1.434 114.289 115.700 0.039 0.000 2.561 49 S HA 0.079 4.549 4.470 -0.000 0.000 0.225 49 S C 0.742 175.356 174.600 0.023 0.000 0.977 49 S CA 0.248 58.466 58.200 0.030 0.000 0.926 49 S CB -0.078 63.138 63.200 0.027 0.000 0.769 49 S HN 0.454 nan 8.310 nan 0.000 0.533 50 S N -1.379 114.334 115.700 0.023 0.000 2.615 50 S HA 0.784 5.254 4.470 -0.000 0.000 0.269 50 S C 0.696 175.308 174.600 0.019 0.000 1.161 50 S CA -0.448 57.763 58.200 0.017 0.000 0.817 50 S CB 0.868 64.077 63.200 0.015 0.000 1.131 50 S HN 0.385 nan 8.310 nan 0.000 0.467 51 A N 1.566 124.393 122.820 0.012 0.000 1.902 51 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 51 A C 1.869 179.476 177.584 0.039 0.000 1.181 51 A CA 1.815 53.857 52.037 0.008 0.000 0.623 51 A CB -1.195 17.802 19.000 -0.005 0.000 0.818 51 A HN 0.776 nan 8.150 nan 0.000 0.443 52 N N 0.181 118.916 118.700 0.059 0.000 2.216 52 N HA -0.034 4.706 4.740 -0.000 0.000 0.183 52 N C 1.871 177.494 175.510 0.189 0.000 1.017 52 N CA 1.362 54.493 53.050 0.135 0.000 0.861 52 N CB -0.497 38.042 38.487 0.087 0.000 0.986 52 N HN 0.455 nan 8.380 nan 0.000 0.428 53 A N 1.141 124.016 122.820 0.091 0.000 1.902 53 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 53 A C 2.300 179.948 177.584 0.106 0.000 1.181 53 A CA 0.852 52.940 52.037 0.085 0.000 0.623 53 A CB -0.595 18.433 19.000 0.047 0.000 0.818 53 A HN 0.205 nan 8.150 nan 0.000 0.443 54 I N -0.484 120.129 120.570 0.072 0.000 2.226 54 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 54 I C 2.207 178.347 176.117 0.039 0.000 1.100 54 I CA 1.074 62.403 61.300 0.047 0.000 1.374 54 I CB -0.267 37.737 38.000 0.008 0.000 1.057 54 I HN 0.265 nan 8.210 nan 0.000 0.413 55 L N -0.256 120.985 121.223 0.030 0.000 2.362 55 L HA -0.172 4.168 4.340 -0.000 0.000 0.219 55 L C 1.910 178.691 176.870 -0.148 0.000 1.134 55 L CA 0.905 55.709 54.840 -0.060 0.000 0.807 55 L CB -0.495 41.508 42.059 -0.093 0.000 0.927 55 L HN 0.391 nan 8.230 nan 0.000 0.447 56 H N -1.564 117.508 119.070 0.004 0.000 2.549 56 H HA 0.141 4.697 4.556 -0.000 0.000 0.279 56 H C 0.341 175.677 175.328 0.013 0.000 1.018 56 H CA -0.197 55.854 56.048 0.005 0.000 1.175 56 H CB 0.359 30.123 29.762 0.002 0.000 1.485 56 H HN 0.173 nan 8.280 nan 0.000 0.543 57 N N 1.497 120.259 118.700 0.104 0.000 2.401 57 N HA 0.050 4.790 4.740 -0.000 0.000 0.255 57 N C 1.068 176.613 175.510 0.058 0.000 1.110 57 N CA 0.134 53.236 53.050 0.087 0.000 0.949 57 N CB 1.246 39.796 38.487 0.105 0.000 1.110 57 N HN 0.180 nan 8.380 nan 0.000 0.490 58 A N 4.751 127.593 122.820 0.037 0.000 1.940 58 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 58 A C 2.085 179.663 177.584 -0.009 0.000 1.176 58 A CA 1.477 53.521 52.037 0.011 0.000 0.631 58 A CB -0.233 18.767 19.000 0.000 0.000 0.814 58 A HN 0.771 nan 8.150 nan 0.000 0.446 59 K N -0.586 119.782 120.400 -0.052 0.000 2.167 59 K HA 0.021 4.341 4.320 -0.000 0.000 0.203 59 K C 1.743 178.348 176.600 0.007 0.000 1.052 59 K CA 0.995 57.174 56.287 -0.180 0.000 0.956 59 K CB -0.141 32.024 32.500 -0.558 0.000 0.735 59 K HN 0.210 nan 8.250 nan 0.000 0.451 60 V N 1.833 121.865 119.914 0.196 0.000 2.287 60 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 60 V C 2.236 178.436 176.094 0.177 0.000 1.053 60 V CA 1.736 64.208 62.300 0.287 0.000 1.027 60 V CB -0.389 31.524 31.823 0.150 0.000 0.646 60 V HN 0.329 nan 8.190 nan 0.000 0.447 61 L N -0.065 121.211 121.223 0.089 0.000 2.046 61 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 61 L C 2.736 179.643 176.870 0.060 0.000 1.077 61 L CA 1.618 56.487 54.840 0.048 0.000 0.747 61 L CB -0.873 41.192 42.059 0.011 0.000 0.896 61 L HN 0.365 nan 8.230 nan 0.000 0.432 62 A N -0.543 122.317 122.820 0.066 0.000 1.898 62 A HA -0.283 4.037 4.320 -0.000 0.000 0.216 62 A C 2.137 179.794 177.584 0.122 0.000 1.181 62 A CA 1.884 53.960 52.037 0.064 0.000 0.620 62 A CB -0.807 18.212 19.000 0.032 0.000 0.819 62 A HN 0.509 nan 8.150 nan 0.000 0.442 63 H N -0.289 118.846 119.070 0.108 0.000 2.353 63 H HA -0.002 4.554 4.556 -0.000 0.000 0.300 63 H C 2.126 177.562 175.328 0.180 0.000 1.090 63 H CA 1.772 57.942 56.048 0.203 0.000 1.327 63 H CB -0.572 29.441 29.762 0.419 0.000 1.383 63 H HN 0.326 nan 8.280 nan 0.000 0.508 64 G N -0.230 108.596 108.800 0.045 0.000 2.422 64 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.218 64 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.218 64 G C 1.652 176.549 174.900 -0.005 0.000 1.146 64 G CA 0.721 45.811 45.100 -0.016 0.000 0.769 64 G HN 0.533 nan 8.290 nan 0.000 0.547 65 Q N 0.132 119.942 119.800 0.017 0.000 2.084 65 Q HA -0.082 4.258 4.340 -0.000 0.000 0.202 65 Q C 2.433 178.465 176.000 0.053 0.000 0.978 65 Q CA 1.329 57.152 55.803 0.033 0.000 0.844 65 Q CB -0.099 28.656 28.738 0.028 0.000 0.898 65 Q HN 0.437 nan 8.270 nan 0.000 0.426 66 K N -0.548 119.868 120.400 0.026 0.000 2.148 66 K HA -0.082 4.238 4.320 -0.000 0.000 0.204 66 K C 2.012 178.641 176.600 0.048 0.000 1.050 66 K CA 1.201 57.513 56.287 0.041 0.000 0.942 66 K CB 0.135 32.665 32.500 0.051 0.000 0.724 66 K HN 0.085 nan 8.250 nan 0.000 0.446 67 V N 1.619 121.524 119.914 -0.015 0.000 2.358 67 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 67 V C 2.147 178.427 176.094 0.309 0.000 1.047 67 V CA 1.281 63.636 62.300 0.092 0.000 1.035 67 V CB -0.298 31.551 31.823 0.044 0.000 0.658 67 V HN 0.301 nan 8.190 nan 0.000 0.452 68 L N -0.045 121.353 121.223 0.291 0.000 2.217 68 L HA -0.096 4.244 4.340 -0.000 0.000 0.211 68 L C 2.527 179.709 176.870 0.520 0.000 1.107 68 L CA 1.958 57.063 54.840 0.442 0.000 0.783 68 L CB -1.550 40.676 42.059 0.279 0.000 0.919 68 L HN 0.404 nan 8.230 nan 0.000 0.442 69 T N -1.123 113.631 114.554 0.333 0.000 2.788 69 T HA -0.174 4.176 4.350 -0.000 0.000 0.268 69 T C 2.154 177.002 174.700 0.245 0.000 1.044 69 T CA 1.692 63.973 62.100 0.302 0.000 1.139 69 T CB -0.020 68.950 68.868 0.170 0.000 0.867 69 T HN 0.289 nan 8.240 nan 0.000 0.454 70 S N 0.277 116.094 115.700 0.194 0.000 2.368 70 S HA -0.078 4.392 4.470 -0.000 0.000 0.225 70 S C 1.736 176.429 174.600 0.155 0.000 1.030 70 S CA 0.965 59.224 58.200 0.098 0.000 0.999 70 S CB -0.589 62.664 63.200 0.087 0.000 0.844 70 S HN 0.441 nan 8.310 nan 0.000 0.459 71 F N 1.910 121.955 119.950 0.158 0.000 2.202 71 F HA 0.030 4.558 4.527 0.001 0.000 0.301 71 F C 2.559 178.210 175.800 -0.247 0.000 1.082 71 F CA 1.113 59.135 58.000 0.036 0.000 1.313 71 F CB -0.923 38.076 39.000 -0.001 0.000 1.024 71 F HN 0.375 nan 8.300 nan 0.000 0.495 72 G N -0.640 108.130 108.800 -0.051 0.000 2.450 72 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.220 72 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.220 72 G C 1.558 176.367 174.900 -0.153 0.000 1.130 72 G CA 0.658 45.599 45.100 -0.264 0.000 0.760 72 G HN 0.213 nan 8.290 nan 0.000 0.557 73 E N 0.668 120.836 120.200 -0.054 0.000 2.347 73 E HA 0.050 4.400 4.350 -0.000 0.000 0.196 73 E C 2.666 179.211 176.600 -0.091 0.000 1.008 73 E CA 0.778 57.117 56.400 -0.103 0.000 0.852 73 E CB -0.179 29.401 29.700 -0.201 0.000 0.783 73 E HN 0.426 nan 8.360 nan 0.000 0.505 74 A N 0.659 123.480 122.820 0.001 0.000 1.878 74 A HA -0.052 4.268 4.320 -0.000 0.000 0.213 74 A C 2.532 180.004 177.584 -0.186 0.000 1.192 74 A CA 0.780 52.843 52.037 0.042 0.000 0.619 74 A CB -0.507 18.567 19.000 0.123 0.000 0.837 74 A HN 0.116 nan 8.150 nan 0.000 0.446 75 V N 0.539 120.251 119.914 -0.336 0.000 2.324 75 V HA -0.295 3.825 4.120 -0.000 0.000 0.250 75 V C 2.272 178.180 176.094 -0.311 0.000 1.060 75 V CA 2.442 64.463 62.300 -0.465 0.000 1.042 75 V CB -0.717 30.665 31.823 -0.736 0.000 0.650 75 V HN 0.548 nan 8.190 nan 0.000 0.450 76 K N -0.001 120.272 120.400 -0.211 0.000 2.432 76 K HA -0.006 4.314 4.320 -0.000 0.000 0.196 76 K C 0.696 177.229 176.600 -0.112 0.000 1.038 76 K CA 0.551 56.767 56.287 -0.118 0.000 0.986 76 K CB 0.022 32.488 32.500 -0.056 0.000 0.782 76 K HN 0.337 nan 8.250 nan 0.000 0.485 77 N N 0.483 119.105 118.700 -0.131 0.000 2.732 77 N HA 0.117 4.857 4.740 -0.000 0.000 0.235 77 N C -0.056 175.392 175.510 -0.104 0.000 1.466 77 N CA -0.076 52.915 53.050 -0.098 0.000 0.751 77 N CB 0.265 38.714 38.487 -0.063 0.000 1.317 77 N HN -0.070 nan 8.380 nan 0.000 0.525 78 L N -0.287 120.820 121.223 -0.194 0.000 2.362 78 L HA 0.033 4.373 4.340 -0.000 0.000 0.219 78 L C 0.641 177.525 176.870 0.023 0.000 1.134 78 L CA 0.890 55.559 54.840 -0.285 0.000 0.807 78 L CB 0.162 41.749 42.059 -0.786 0.000 0.927 78 L HN 0.265 nan 8.230 nan 0.000 0.447 79 D N -0.779 119.651 120.400 0.050 0.000 2.349 79 D HA 0.043 4.683 4.640 -0.000 0.000 0.214 79 D C 0.615 176.968 176.300 0.089 0.000 1.063 79 D CA 0.371 54.448 54.000 0.128 0.000 0.847 79 D CB 0.279 41.136 40.800 0.095 0.000 0.933 79 D HN 0.343 nan 8.370 nan 0.000 0.513 80 N N 0.614 119.353 118.700 0.064 0.000 2.497 80 N HA 0.200 4.940 4.740 -0.000 0.000 0.284 80 N C 1.306 176.864 175.510 0.081 0.000 1.459 80 N CA -0.020 53.062 53.050 0.055 0.000 0.899 80 N CB 1.409 39.908 38.487 0.020 0.000 1.316 80 N HN 0.102 nan 8.380 nan 0.000 0.500 81 I N 1.074 121.720 120.570 0.128 0.000 2.202 81 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 81 I C 2.594 178.857 176.117 0.243 0.000 1.091 81 I CA 1.288 62.715 61.300 0.213 0.000 1.368 81 I CB -0.038 38.062 38.000 0.167 0.000 1.058 81 I HN 0.146 nan 8.210 nan 0.000 0.410 82 K N 1.615 122.102 120.400 0.145 0.000 2.044 82 K HA -0.239 4.081 4.320 -0.000 0.000 0.210 82 K C 2.124 178.789 176.600 0.109 0.000 1.049 82 K CA 1.768 58.125 56.287 0.117 0.000 0.927 82 K CB 0.041 32.592 32.500 0.086 0.000 0.713 82 K HN 0.213 nan 8.250 nan 0.000 0.443 83 K N -0.328 120.118 120.400 0.078 0.000 2.116 83 K HA -0.026 4.294 4.320 -0.000 0.000 0.203 83 K C 2.072 178.673 176.600 0.001 0.000 1.052 83 K CA 1.538 57.846 56.287 0.035 0.000 0.952 83 K CB -0.880 31.631 32.500 0.017 0.000 0.729 83 K HN 0.096 nan 8.250 nan 0.000 0.446 84 T N 1.218 115.764 114.554 -0.013 0.000 2.803 84 T HA -0.066 4.284 4.350 -0.000 0.000 0.269 84 T C 0.984 175.467 174.700 -0.360 0.000 1.052 84 T CA 1.213 63.197 62.100 -0.193 0.000 1.136 84 T CB -0.233 68.477 68.868 -0.263 0.000 0.864 84 T HN 0.166 nan 8.240 nan 0.000 0.467 85 F N 0.290 120.192 119.950 -0.079 0.000 2.641 85 F HA 0.518 5.045 4.527 -0.000 0.000 0.302 85 F C 1.941 177.694 175.800 -0.078 0.000 1.098 85 F CA -0.600 57.337 58.000 -0.105 0.000 1.318 85 F CB -0.239 38.664 39.000 -0.163 0.000 1.035 85 F HN 0.065 nan 8.300 nan 0.000 0.551 86 A N 0.070 122.921 122.820 0.052 0.000 1.883 86 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 86 A C 2.198 179.796 177.584 0.023 0.000 1.186 86 A CA 1.669 53.728 52.037 0.035 0.000 0.624 86 A CB -0.484 18.525 19.000 0.015 0.000 0.822 86 A HN 0.414 nan 8.150 nan 0.000 0.444 87 Q N -0.577 119.221 119.800 -0.003 0.000 2.079 87 Q HA -0.056 4.284 4.340 -0.000 0.000 0.200 87 Q C 2.116 178.130 176.000 0.023 0.000 0.974 87 Q CA 1.307 57.107 55.803 -0.005 0.000 0.840 87 Q CB -0.307 28.414 28.738 -0.028 0.000 0.898 87 Q HN 0.667 nan 8.270 nan 0.000 0.430 88 L N 0.180 121.431 121.223 0.047 0.000 2.131 88 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 88 L C 2.621 179.614 176.870 0.204 0.000 1.092 88 L CA 0.709 55.637 54.840 0.147 0.000 0.759 88 L CB -0.375 41.790 42.059 0.176 0.000 0.903 88 L HN 0.206 nan 8.230 nan 0.000 0.435 89 S N -0.089 115.669 115.700 0.097 0.000 2.356 89 S HA -0.266 4.204 4.470 -0.000 0.000 0.223 89 S C 1.952 176.600 174.600 0.080 0.000 1.032 89 S CA 1.799 60.038 58.200 0.064 0.000 1.005 89 S CB -0.075 63.150 63.200 0.042 0.000 0.867 89 S HN 0.511 nan 8.310 nan 0.000 0.449 90 E N 0.040 120.264 120.200 0.041 0.000 2.085 90 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 90 E C 2.096 178.676 176.600 -0.033 0.000 0.994 90 E CA 1.405 57.799 56.400 -0.009 0.000 0.801 90 E CB -0.339 29.349 29.700 -0.021 0.000 0.743 90 E HN 0.484 nan 8.360 nan 0.000 0.453 91 L N 0.449 121.666 121.223 -0.010 0.000 1.994 91 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 91 L C 1.944 178.741 176.870 -0.123 0.000 1.071 91 L CA 2.218 57.008 54.840 -0.083 0.000 0.745 91 L CB -0.575 41.416 42.059 -0.113 0.000 0.892 91 L HN 0.203 nan 8.230 nan 0.000 0.431 92 H N -2.085 116.971 119.070 -0.023 0.000 2.428 92 H HA -0.024 4.532 4.556 0.000 0.000 0.296 92 H C 2.160 177.501 175.328 0.022 0.000 1.062 92 H CA 1.602 57.666 56.048 0.026 0.000 1.350 92 H CB -0.250 29.581 29.762 0.115 0.000 1.403 92 H HN 0.407 nan 8.280 nan 0.000 0.533 93 C N -0.428 118.935 119.300 0.105 0.000 2.611 93 C HA 0.040 4.500 4.460 -0.000 0.000 0.283 93 C C 2.544 177.351 174.990 -0.305 0.000 1.340 93 C CA 0.228 59.250 59.018 0.007 0.000 1.716 93 C CB 0.178 27.973 27.740 0.090 0.000 2.134 93 C HN 0.516 nan 8.230 nan 0.000 0.526 94 E N 1.024 121.028 120.200 -0.327 0.000 2.170 94 E HA -0.068 4.282 4.350 -0.000 0.000 0.191 94 E C 2.034 178.343 176.600 -0.486 0.000 0.981 94 E CA 0.860 56.983 56.400 -0.462 0.000 0.830 94 E CB -0.177 29.334 29.700 -0.314 0.000 0.775 94 E HN 0.599 nan 8.360 nan 0.000 0.470 95 K N -0.070 120.144 120.400 -0.310 0.000 2.121 95 K HA 0.106 4.426 4.320 -0.000 0.000 0.203 95 K C 2.080 178.596 176.600 -0.141 0.000 1.041 95 K CA 0.280 56.454 56.287 -0.188 0.000 0.969 95 K CB 0.171 32.600 32.500 -0.117 0.000 0.799 95 K HN 0.012 nan 8.250 nan 0.000 0.456 96 L N -0.183 120.956 121.223 -0.139 0.000 2.416 96 L HA 0.062 4.402 4.340 -0.000 0.000 0.216 96 L C -0.032 176.942 176.870 0.172 0.000 1.098 96 L CA 0.065 54.906 54.840 0.001 0.000 0.840 96 L CB -0.186 41.814 42.059 -0.099 0.000 0.981 96 L HN 0.367 nan 8.230 nan 0.000 0.462 97 H N -0.152 118.976 119.070 0.096 0.000 2.677 97 H HA -0.108 4.448 4.556 -0.000 0.000 0.321 97 H C -0.318 175.110 175.328 0.166 0.000 1.171 97 H CA 0.099 56.222 56.048 0.126 0.000 1.139 97 H CB -1.782 28.057 29.762 0.128 0.000 1.515 97 H HN 0.027 nan 8.280 nan 0.000 0.423 98 V N 1.432 121.386 119.914 0.067 0.000 2.461 98 V HA 0.013 4.133 4.120 -0.000 0.000 0.275 98 V C 1.185 177.189 176.094 -0.150 0.000 1.047 98 V CA -0.316 61.875 62.300 -0.182 0.000 0.955 98 V CB 1.698 33.329 31.823 -0.320 0.000 0.988 98 V HN 0.361 nan 8.190 nan 0.000 0.471 99 D N 6.709 127.059 120.400 -0.083 0.000 2.455 99 D HA 0.064 4.704 4.640 -0.000 0.000 0.241 99 D C -1.609 174.382 176.300 -0.515 0.000 1.138 99 D CA -1.246 52.651 54.000 -0.172 0.000 0.877 99 D CB 2.054 42.816 40.800 -0.064 0.000 1.187 99 D HN 0.252 nan 8.370 nan 0.000 0.451 100 P HA -0.153 nan 4.420 nan 0.000 0.219 100 P C 0.959 177.934 177.300 -0.541 0.000 1.146 100 P CA 0.917 63.516 63.100 -0.834 0.000 0.808 100 P CB 0.265 31.798 31.700 -0.279 0.000 0.779 101 E N 0.098 120.122 120.200 -0.294 0.000 2.171 101 E HA -0.207 4.143 4.350 -0.000 0.000 0.197 101 E C 1.649 178.179 176.600 -0.115 0.000 0.997 101 E CA 1.435 57.749 56.400 -0.144 0.000 0.810 101 E CB -0.917 28.728 29.700 -0.093 0.000 0.738 101 E HN 0.196 nan 8.360 nan 0.000 0.467 102 N N -0.495 118.099 118.700 -0.177 0.000 2.396 102 N HA -0.099 4.641 4.740 -0.000 0.000 0.180 102 N C 1.230 176.775 175.510 0.060 0.000 1.028 102 N CA 0.717 53.739 53.050 -0.047 0.000 0.893 102 N CB -0.189 38.305 38.487 0.013 0.000 0.967 102 N HN 0.223 nan 8.380 nan 0.000 0.440 103 F N 1.776 121.726 119.950 -0.000 0.000 2.134 103 F HA -0.067 4.460 4.527 -0.000 0.000 0.299 103 F C 2.424 178.242 175.800 0.029 0.000 1.097 103 F CA 0.700 58.693 58.000 -0.011 0.000 1.264 103 F CB -0.859 38.104 39.000 -0.062 0.000 1.001 103 F HN -0.037 nan 8.300 nan 0.000 0.479 104 K N 0.896 121.408 120.400 0.187 0.000 2.057 104 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 104 K C 1.977 178.634 176.600 0.096 0.000 1.050 104 K CA 1.172 57.535 56.287 0.126 0.000 0.935 104 K CB -0.579 31.963 32.500 0.070 0.000 0.715 104 K HN 0.247 nan 8.250 nan 0.000 0.439 105 L N 0.138 121.381 121.223 0.034 0.000 2.046 105 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 105 L C 2.277 179.202 176.870 0.091 0.000 1.077 105 L CA 0.692 55.510 54.840 -0.038 0.000 0.747 105 L CB -0.559 41.300 42.059 -0.333 0.000 0.896 105 L HN 0.221 nan 8.230 nan 0.000 0.432 106 L N 0.415 121.720 121.223 0.137 0.000 2.046 106 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 106 L C 2.368 179.331 176.870 0.155 0.000 1.077 106 L CA 2.109 57.054 54.840 0.175 0.000 0.747 106 L CB -1.169 41.030 42.059 0.234 0.000 0.896 106 L HN 0.141 nan 8.230 nan 0.000 0.432 107 G N -0.676 108.237 108.800 0.189 0.000 2.440 107 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.218 107 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.218 107 G C 1.440 176.407 174.900 0.112 0.000 1.154 107 G CA 0.937 46.136 45.100 0.165 0.000 0.767 107 G HN 0.469 nan 8.290 nan 0.000 0.552 108 N N 0.570 119.344 118.700 0.123 0.000 2.188 108 N HA -0.016 4.724 4.740 -0.000 0.000 0.184 108 N C 2.204 177.774 175.510 0.100 0.000 1.018 108 N CA 0.633 53.755 53.050 0.121 0.000 0.858 108 N CB -0.256 38.312 38.487 0.136 0.000 0.989 108 N HN 0.370 nan 8.380 nan 0.000 0.426 109 I N 0.330 120.964 120.570 0.106 0.000 2.226 109 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 109 I C 2.102 178.206 176.117 -0.022 0.000 1.100 109 I CA 0.621 61.958 61.300 0.061 0.000 1.374 109 I CB -0.135 37.916 38.000 0.085 0.000 1.057 109 I HN 0.079 nan 8.210 nan 0.000 0.413 110 L N 0.759 121.947 121.223 -0.057 0.000 2.083 110 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 110 L C 2.299 179.063 176.870 -0.175 0.000 1.083 110 L CA 1.827 56.566 54.840 -0.167 0.000 0.752 110 L CB -0.540 41.342 42.059 -0.295 0.000 0.899 110 L HN 0.094 nan 8.230 nan 0.000 0.433 111 I N -0.275 120.261 120.570 -0.055 0.000 2.208 111 I HA -0.319 3.851 4.170 -0.000 0.000 0.245 111 I C 2.608 178.670 176.117 -0.091 0.000 1.097 111 I CA 1.629 62.934 61.300 0.009 0.000 1.363 111 I CB -0.957 37.158 38.000 0.191 0.000 1.051 111 I HN 0.289 nan 8.210 nan 0.000 0.413 112 I N -0.025 120.523 120.570 -0.036 0.000 2.252 112 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 112 I C 2.565 178.608 176.117 -0.123 0.000 1.102 112 I CA 0.892 62.168 61.300 -0.040 0.000 1.385 112 I CB -0.311 37.690 38.000 0.002 0.000 1.064 112 I HN -0.025 nan 8.210 nan 0.000 0.414 113 V N 1.121 120.944 119.914 -0.152 0.000 2.295 113 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 113 V C 2.400 178.339 176.094 -0.258 0.000 1.049 113 V CA 1.721 63.917 62.300 -0.172 0.000 1.024 113 V CB -0.537 31.157 31.823 -0.216 0.000 0.648 113 V HN 0.376 nan 8.190 nan 0.000 0.447 114 L N 0.043 121.008 121.223 -0.431 0.000 2.079 114 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 114 L C 2.704 179.221 176.870 -0.588 0.000 1.081 114 L CA 1.541 56.045 54.840 -0.560 0.000 0.752 114 L CB -0.796 40.666 42.059 -0.996 0.000 0.896 114 L HN 0.387 nan 8.230 nan 0.000 0.433 115 A N 0.147 122.558 122.820 -0.681 0.000 1.930 115 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 115 A C 2.432 179.964 177.584 -0.086 0.000 1.175 115 A CA 2.134 53.987 52.037 -0.306 0.000 0.627 115 A CB -0.871 18.115 19.000 -0.022 0.000 0.815 115 A HN 0.522 nan 8.150 nan 0.000 0.443 116 T N -3.776 110.732 114.554 -0.078 0.000 2.995 116 T HA -0.099 4.251 4.350 -0.000 0.000 0.269 116 T C 1.632 176.256 174.700 -0.127 0.000 1.091 116 T CA 1.483 63.549 62.100 -0.057 0.000 1.128 116 T CB -0.590 68.262 68.868 -0.027 0.000 0.891 116 T HN 0.668 nan 8.240 nan 0.000 0.492 117 H N -0.781 118.104 119.070 -0.307 0.000 2.520 117 H HA 0.257 4.813 4.556 0.000 0.000 0.279 117 H C -0.254 174.580 175.328 -0.824 0.000 0.990 117 H CA 0.490 56.194 56.048 -0.573 0.000 1.288 117 H CB 0.330 29.671 29.762 -0.702 0.000 1.446 117 H HN 0.427 nan 8.280 nan 0.000 0.538 118 F N 0.009 119.935 119.950 -0.039 0.000 2.564 118 F HA 0.277 4.804 4.527 0.000 0.000 0.329 118 F C -1.998 173.830 175.800 0.047 0.000 1.458 118 F CA -1.904 56.091 58.000 -0.008 0.000 1.117 118 F CB 1.325 40.316 39.000 -0.014 0.000 1.383 118 F HN -0.081 nan 8.300 nan 0.000 0.571 119 P HA -0.207 nan 4.420 nan 0.000 0.216 119 P C 1.620 179.014 177.300 0.156 0.000 1.150 119 P CA 1.526 64.698 63.100 0.119 0.000 0.843 119 P CB 0.348 32.074 31.700 0.043 0.000 0.787 120 K N -0.343 120.149 120.400 0.154 0.000 2.067 120 K HA -0.038 4.282 4.320 -0.000 0.000 0.203 120 K C 1.985 178.691 176.600 0.176 0.000 1.048 120 K CA 1.348 57.719 56.287 0.141 0.000 0.954 120 K CB -0.682 31.888 32.500 0.115 0.000 0.737 120 K HN 0.183 nan 8.250 nan 0.000 0.444 121 E N 0.062 120.404 120.200 0.236 0.000 2.208 121 E HA -0.070 4.280 4.350 -0.000 0.000 0.193 121 E C 0.347 177.106 176.600 0.265 0.000 0.988 121 E CA 0.296 56.838 56.400 0.237 0.000 0.828 121 E CB -0.136 29.697 29.700 0.222 0.000 0.763 121 E HN 0.045 nan 8.360 nan 0.000 0.478 122 F N 2.752 122.762 119.950 0.101 0.000 2.659 122 F HA 0.100 4.627 4.527 -0.001 0.000 0.360 122 F C 0.349 176.167 175.800 0.029 0.000 1.218 122 F CA -0.594 57.438 58.000 0.053 0.000 1.317 122 F CB -0.782 38.251 39.000 0.055 0.000 1.697 122 F HN -0.178 nan 8.300 nan 0.000 0.637 123 T N 0.795 115.284 114.554 -0.109 0.000 2.788 123 T HA 0.208 4.558 4.350 -0.000 0.000 0.287 123 T C -1.500 173.014 174.700 -0.309 0.000 1.007 123 T CA -1.468 60.548 62.100 -0.139 0.000 1.005 123 T CB 0.927 69.752 68.868 -0.071 0.000 1.012 123 T HN 0.101 nan 8.240 nan 0.000 0.530 124 P HA -0.100 nan 4.420 nan 0.000 0.216 124 P C 1.662 178.798 177.300 -0.273 0.000 1.153 124 P CA 1.703 64.678 63.100 -0.208 0.000 0.858 124 P CB -0.357 31.279 31.700 -0.106 0.000 0.789 125 A N -0.856 121.794 122.820 -0.284 0.000 1.898 125 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 125 A C 2.521 179.673 177.584 -0.720 0.000 1.181 125 A CA 2.134 53.947 52.037 -0.373 0.000 0.620 125 A CB -1.614 17.231 19.000 -0.258 0.000 0.819 125 A HN 0.217 nan 8.150 nan 0.000 0.442 126 S N -0.881 114.279 115.700 -0.899 0.000 2.368 126 S HA -0.254 4.216 4.470 -0.000 0.000 0.225 126 S C 2.232 176.573 174.600 -0.430 0.000 1.030 126 S CA 1.731 59.464 58.200 -0.778 0.000 0.999 126 S CB -0.391 62.570 63.200 -0.398 0.000 0.844 126 S HN 0.675 nan 8.310 nan 0.000 0.459 127 Q N 0.189 119.536 119.800 -0.755 0.000 2.096 127 Q HA -0.123 4.217 4.340 -0.000 0.000 0.204 127 Q C 2.195 178.115 176.000 -0.134 0.000 0.982 127 Q CA 1.547 56.972 55.803 -0.629 0.000 0.850 127 Q CB -0.499 27.867 28.738 -0.619 0.000 0.901 127 Q HN 0.689 nan 8.270 nan 0.000 0.422 128 A N 0.701 123.426 122.820 -0.159 0.000 1.908 128 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 128 A C 2.259 179.859 177.584 0.026 0.000 1.181 128 A CA 1.835 53.840 52.037 -0.054 0.000 0.627 128 A CB -0.957 17.999 19.000 -0.074 0.000 0.818 128 A HN 0.566 nan 8.150 nan 0.000 0.445 129 A N -1.837 120.995 122.820 0.021 0.000 1.898 129 A HA -0.104 4.215 4.320 -0.000 0.000 0.216 129 A C 1.962 179.611 177.584 0.108 0.000 1.181 129 A CA 1.260 53.368 52.037 0.118 0.000 0.620 129 A CB -0.819 18.238 19.000 0.095 0.000 0.819 129 A HN 0.729 nan 8.150 nan 0.000 0.442 130 W N 0.198 121.572 121.300 0.122 0.000 2.467 130 W HA -0.036 4.624 4.660 0.000 0.000 0.275 130 W C 2.454 179.071 176.519 0.164 0.000 1.239 130 W CA 1.618 59.064 57.345 0.168 0.000 1.266 130 W CB -0.267 29.355 29.460 0.270 0.000 1.112 130 W HN 0.240 nan 8.180 nan 0.000 0.576 131 T N -0.241 114.506 114.554 0.322 0.000 2.857 131 T HA -0.189 4.161 4.350 -0.000 0.000 0.266 131 T C 1.724 176.524 174.700 0.167 0.000 1.048 131 T CA 1.344 63.577 62.100 0.222 0.000 1.139 131 T CB -0.196 68.757 68.868 0.142 0.000 0.874 131 T HN 0.080 nan 8.240 nan 0.000 0.455 132 K N 0.744 121.228 120.400 0.141 0.000 2.097 132 K HA -0.042 4.278 4.320 -0.000 0.000 0.206 132 K C 2.206 178.938 176.600 0.221 0.000 1.049 132 K CA 0.784 57.112 56.287 0.068 0.000 0.933 132 K CB -0.239 32.228 32.500 -0.055 0.000 0.717 132 K HN 0.174 nan 8.250 nan 0.000 0.442 133 L N 1.331 122.769 121.223 0.358 0.000 1.976 133 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 133 L C 2.352 179.365 176.870 0.238 0.000 1.071 133 L CA 2.068 57.084 54.840 0.293 0.000 0.746 133 L CB -1.016 41.024 42.059 -0.032 0.000 0.890 133 L HN 0.253 nan 8.230 nan 0.000 0.432 134 V N -2.135 117.952 119.914 0.288 0.000 2.490 134 V HA -0.236 3.884 4.120 -0.000 0.000 0.250 134 V C 2.062 178.275 176.094 0.199 0.000 1.061 134 V CA 2.084 64.583 62.300 0.331 0.000 1.064 134 V CB -1.289 30.712 31.823 0.297 0.000 0.670 134 V HN 0.487 nan 8.190 nan 0.000 0.461 135 N N 1.139 119.928 118.700 0.148 0.000 2.270 135 N HA 0.022 4.762 4.740 -0.000 0.000 0.181 135 N C 1.986 177.535 175.510 0.065 0.000 1.016 135 N CA 1.133 54.240 53.050 0.096 0.000 0.870 135 N CB -0.289 38.233 38.487 0.059 0.000 0.979 135 N HN 0.612 nan 8.380 nan 0.000 0.431 136 A N 0.686 123.536 122.820 0.050 0.000 1.930 136 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 136 A C 2.343 179.894 177.584 -0.055 0.000 1.175 136 A CA 0.928 52.980 52.037 0.024 0.000 0.627 136 A CB -0.583 18.468 19.000 0.086 0.000 0.815 136 A HN 0.078 nan 8.150 nan 0.000 0.443 137 V N -0.129 119.682 119.914 -0.172 0.000 2.427 137 V HA -0.229 3.890 4.120 -0.000 0.000 0.248 137 V C 3.034 178.853 176.094 -0.458 0.000 1.051 137 V CA 1.853 63.813 62.300 -0.567 0.000 1.048 137 V CB -1.102 30.258 31.823 -0.772 0.000 0.666 137 V HN 0.607 nan 8.190 nan 0.000 0.456 138 A N -0.538 122.181 122.820 -0.169 0.000 1.902 138 A HA -0.291 4.029 4.320 -0.000 0.000 0.217 138 A C 2.100 179.711 177.584 0.045 0.000 1.181 138 A CA 2.246 54.262 52.037 -0.036 0.000 0.623 138 A CB -0.841 18.244 19.000 0.141 0.000 0.818 138 A HN 0.722 nan 8.150 nan 0.000 0.443 139 H N -0.097 118.963 119.070 -0.018 0.000 2.353 139 H HA 0.031 4.587 4.556 -0.000 0.000 0.300 139 H C 2.163 177.490 175.328 -0.001 0.000 1.090 139 H CA 1.921 57.986 56.048 0.028 0.000 1.327 139 H CB -0.204 29.564 29.762 0.011 0.000 1.383 139 H HN 0.394 nan 8.280 nan 0.000 0.508 140 A N 0.352 123.151 122.820 -0.035 0.000 1.933 140 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 140 A C 2.451 179.959 177.584 -0.127 0.000 1.175 140 A CA 1.467 53.455 52.037 -0.082 0.000 0.628 140 A CB -0.766 18.177 19.000 -0.095 0.000 0.814 140 A HN 0.499 nan 8.150 nan 0.000 0.444 141 L N -1.173 119.896 121.223 -0.256 0.000 2.313 141 L HA -0.070 4.270 4.340 -0.000 0.000 0.214 141 L C 2.839 179.681 176.870 -0.048 0.000 1.119 141 L CA 0.716 55.357 54.840 -0.331 0.000 0.809 141 L CB -0.256 41.233 42.059 -0.950 0.000 0.933 141 L HN 0.449 nan 8.230 nan 0.000 0.449 142 A N -0.297 122.572 122.820 0.082 0.000 2.067 142 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 142 A C 2.118 179.804 177.584 0.170 0.000 1.156 142 A CA 0.463 52.643 52.037 0.238 0.000 0.683 142 A CB -0.351 18.770 19.000 0.203 0.000 0.808 142 A HN 0.337 nan 8.150 nan 0.000 0.455 143 L N -0.388 120.837 121.223 0.003 0.000 2.189 143 L HA -0.201 4.139 4.340 -0.000 0.000 0.214 143 L C 2.684 179.606 176.870 0.087 0.000 1.097 143 L CA 0.944 55.767 54.840 -0.029 0.000 0.764 143 L CB -0.937 41.079 42.059 -0.073 0.000 0.900 143 L HN 0.498 nan 8.230 nan 0.000 0.436 144 G N -1.122 107.755 108.800 0.128 0.000 2.517 144 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.222 144 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.222 144 G C 0.593 175.683 174.900 0.317 0.000 1.109 144 G CA 0.803 46.001 45.100 0.163 0.000 0.746 144 G HN 0.406 nan 8.290 nan 0.000 0.576 145 Y N 0.158 120.513 120.300 0.092 0.000 2.813 145 Y HA 0.289 4.839 4.550 -0.000 0.000 0.269 145 Y C -0.172 175.824 175.900 0.160 0.000 0.963 145 Y CA -1.294 56.864 58.100 0.095 0.000 1.147 145 Y CB -0.294 38.220 38.460 0.090 0.000 1.174 145 Y HN 0.482 nan 8.280 nan 0.000 0.606 146 H N 0.000 119.055 119.070 -0.026 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 146 H CA 0.000 55.998 56.048 -0.084 0.000 1.023 146 H CB 0.000 29.734 29.762 -0.046 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496