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 3pcl_1_D DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.101 63.100 0.002 0.000 0.800 1 P CB 0.000 31.701 31.700 0.002 0.000 0.726 2 I N 1.013 121.584 120.570 0.002 0.000 2.581 2 I HA 0.345 4.515 4.170 -0.001 0.000 0.288 2 I C 0.573 176.691 176.117 0.002 0.000 1.047 2 I CA -0.132 61.169 61.300 0.002 0.000 1.374 2 I CB 0.575 38.576 38.000 0.002 0.000 1.423 2 I HN 0.315 nan 8.210 nan 0.000 0.549 3 E N 4.679 124.880 120.200 0.001 0.000 2.288 3 E HA 0.539 4.889 4.350 -0.001 0.000 0.268 3 E C -0.820 175.780 176.600 0.001 0.000 0.885 3 E CA -0.826 55.574 56.400 0.001 0.000 0.767 3 E CB 2.673 32.373 29.700 0.001 0.000 1.220 3 E HN 0.143 nan 8.360 nan 0.000 0.427 4 L N 0.574 121.798 121.223 0.001 0.000 2.687 4 L HA 0.444 4.784 4.340 -0.001 0.000 0.252 4 L C 0.274 177.144 176.870 0.001 0.000 1.115 4 L CA -0.911 53.930 54.840 0.001 0.000 0.893 4 L CB 0.115 42.175 42.059 0.002 0.000 1.670 4 L HN 0.441 nan 8.230 nan 0.000 0.531 5 L N 2.567 123.790 121.223 0.000 0.000 2.416 5 L HA 0.224 4.563 4.340 -0.001 0.000 0.272 5 L C -1.782 175.088 176.870 0.000 0.000 1.161 5 L CA -1.613 53.227 54.840 -0.000 0.000 0.845 5 L CB 0.163 42.221 42.059 -0.001 0.000 1.119 5 L HN 0.448 nan 8.230 nan 0.000 0.464 6 P HA 0.062 nan 4.420 nan 0.000 0.271 6 P C -0.557 176.744 177.300 0.002 0.000 1.216 6 P CA -0.370 62.731 63.100 0.001 0.000 0.776 6 P CB 0.740 32.440 31.700 -0.000 0.000 0.881 7 E N 1.516 121.718 120.200 0.003 0.000 2.383 7 E HA 0.082 4.431 4.350 -0.001 0.000 0.264 7 E C -0.498 176.105 176.600 0.006 0.000 1.050 7 E CA -0.370 56.034 56.400 0.007 0.000 0.896 7 E CB 0.416 30.122 29.700 0.011 0.000 0.982 7 E HN 0.328 nan 8.360 nan 0.000 0.424 8 T N 6.028 120.586 114.554 0.007 0.000 2.902 8 T HA 0.111 4.460 4.350 -0.001 0.000 0.301 8 T C -2.143 172.564 174.700 0.012 0.000 1.012 8 T CA -0.938 61.166 62.100 0.006 0.000 1.151 8 T CB 0.399 69.269 68.868 0.004 0.000 0.946 8 T HN 0.430 nan 8.240 nan 0.000 0.542 9 P HA 0.201 nan 4.420 nan 0.000 0.271 9 P C -0.062 177.250 177.300 0.020 0.000 1.216 9 P CA -0.385 62.722 63.100 0.011 0.000 0.776 9 P CB 0.596 32.298 31.700 0.003 0.000 0.881 10 S N 1.641 117.360 115.700 0.031 0.000 2.624 10 S HA 0.266 4.735 4.470 -0.001 0.000 0.263 10 S C -0.453 174.167 174.600 0.034 0.000 1.287 10 S CA -0.323 57.910 58.200 0.055 0.000 0.990 10 S CB 0.018 63.262 63.200 0.074 0.000 0.950 10 S HN 0.381 nan 8.310 nan 0.000 0.561 11 Q N 0.851 120.677 119.800 0.042 0.000 2.435 11 Q HA 0.230 4.570 4.340 -0.001 0.000 0.282 11 Q C -0.618 175.405 176.000 0.038 0.000 1.020 11 Q CA -0.624 55.193 55.803 0.024 0.000 0.820 11 Q CB 1.461 30.202 28.738 0.006 0.000 1.436 11 Q HN 0.794 nan 8.270 nan 0.000 0.395 12 T N -0.169 114.399 114.554 0.023 0.000 2.908 12 T HA 0.128 4.478 4.350 -0.001 0.000 0.325 12 T C 1.188 175.899 174.700 0.017 0.000 1.092 12 T CA 0.880 62.999 62.100 0.032 0.000 1.125 12 T CB 0.504 69.373 68.868 0.002 0.000 1.016 12 T HN 0.642 nan 8.240 nan 0.000 0.550 13 A N 3.175 126.017 122.820 0.036 0.000 2.066 13 A HA 0.477 4.797 4.320 -0.001 0.000 0.218 13 A C 1.473 179.009 177.584 -0.080 0.000 1.157 13 A CA 1.025 53.033 52.037 -0.048 0.000 0.670 13 A CB -1.390 17.570 19.000 -0.067 0.000 0.804 13 A HN 2.066 nan 8.150 nan 0.000 0.453 14 G N -1.456 107.305 108.800 -0.065 0.000 2.781 14 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.683 14 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.683 14 G C -1.264 173.531 174.900 -0.176 0.000 1.390 14 G CA -0.212 44.815 45.100 -0.121 0.000 0.850 14 G HN 0.164 nan 8.290 nan 0.000 0.557 15 P HA -0.057 nan 4.420 nan 0.000 0.218 15 P C 0.790 177.923 177.300 -0.278 0.000 1.149 15 P CA 1.581 64.432 63.100 -0.414 0.000 0.817 15 P CB -0.026 31.226 31.700 -0.748 0.000 0.785 16 Y N -0.825 119.497 120.300 0.037 0.000 2.537 16 Y HA 0.148 4.697 4.550 -0.001 0.000 0.303 16 Y C 2.208 178.107 175.900 -0.002 0.000 1.176 16 Y CA -1.152 56.989 58.100 0.068 0.000 1.273 16 Y CB -1.413 37.060 38.460 0.021 0.000 1.110 16 Y HN -0.211 nan 8.280 nan 0.000 0.518 17 V N 0.219 120.096 119.914 -0.061 0.000 2.453 17 V HA -0.363 3.757 4.120 -0.001 0.000 0.252 17 V C 1.813 177.719 176.094 -0.314 0.000 1.068 17 V CA 2.358 64.487 62.300 -0.285 0.000 1.070 17 V CB -0.232 31.331 31.823 -0.432 0.000 0.664 17 V HN 0.549 nan 8.190 nan 0.000 0.461 18 H N 0.518 119.620 119.070 0.054 0.000 2.421 18 H HA -0.117 4.439 4.556 -0.000 0.000 0.298 18 H C 2.228 177.560 175.328 0.006 0.000 1.087 18 H CA 2.123 58.209 56.048 0.063 0.000 1.330 18 H CB -0.545 29.335 29.762 0.197 0.000 1.388 18 H HN 0.662 nan 8.280 nan 0.000 0.526 19 I N -1.189 119.458 120.570 0.128 0.000 2.208 19 I HA -0.131 4.039 4.170 -0.001 0.000 0.245 19 I C 2.320 178.429 176.117 -0.013 0.000 1.097 19 I CA 2.116 63.447 61.300 0.052 0.000 1.363 19 I CB -0.504 37.522 38.000 0.043 0.000 1.051 19 I HN 0.239 nan 8.210 nan 0.000 0.413 20 G N 1.147 109.911 108.800 -0.059 0.000 2.492 20 G HA2 0.184 4.143 3.960 -0.001 0.000 0.214 20 G HA3 0.184 4.143 3.960 -0.001 0.000 0.214 20 G C 1.524 176.347 174.900 -0.128 0.000 1.147 20 G CA 0.270 45.310 45.100 -0.100 0.000 0.809 20 G HN 0.430 nan 8.290 nan 0.000 0.533 21 L N -0.441 120.667 121.223 -0.191 0.000 2.817 21 L HA 0.500 4.840 4.340 -0.001 0.000 0.248 21 L C 0.917 177.811 176.870 0.039 0.000 1.133 21 L CA 0.207 54.940 54.840 -0.178 0.000 0.935 21 L CB 0.950 42.629 42.059 -0.633 0.000 1.266 21 L HN 0.194 nan 8.230 nan 0.000 0.535 22 A N -0.251 122.580 122.820 0.019 0.000 3.474 22 A HA 0.383 4.703 4.320 -0.001 0.000 0.251 22 A C 0.573 178.089 177.584 -0.114 0.000 1.062 22 A CA -0.342 51.672 52.037 -0.038 0.000 0.945 22 A CB 0.039 19.220 19.000 0.303 0.000 1.296 22 A HN 0.061 nan 8.150 nan 0.000 0.592 23 L N 0.338 121.479 121.223 -0.137 0.000 2.011 23 L HA -0.283 4.057 4.340 -0.001 0.000 0.225 23 L C 2.396 179.192 176.870 -0.124 0.000 1.084 23 L CA 2.695 57.474 54.840 -0.102 0.000 0.791 23 L CB -0.667 41.340 42.059 -0.086 0.000 0.898 23 L HN 0.775 nan 8.230 nan 0.000 0.440 24 E N -0.980 119.080 120.200 -0.234 0.000 2.048 24 E HA -0.315 4.034 4.350 -0.001 0.000 0.202 24 E C 2.239 178.744 176.600 -0.159 0.000 1.021 24 E CA 1.544 57.817 56.400 -0.212 0.000 0.825 24 E CB -0.261 29.238 29.700 -0.335 0.000 0.756 24 E HN 0.497 nan 8.360 nan 0.000 0.454 25 A N 0.784 123.481 122.820 -0.205 0.000 1.917 25 A HA -0.222 4.098 4.320 -0.001 0.000 0.219 25 A C 2.343 179.883 177.584 -0.073 0.000 1.182 25 A CA 2.119 54.032 52.037 -0.207 0.000 0.633 25 A CB -0.880 17.990 19.000 -0.216 0.000 0.819 25 A HN 0.402 nan 8.150 nan 0.000 0.448 26 A N -1.977 120.878 122.820 0.058 0.000 2.067 26 A HA 0.341 4.660 4.320 -0.001 0.000 0.219 26 A C 1.940 179.576 177.584 0.088 0.000 1.158 26 A CA 1.528 53.655 52.037 0.151 0.000 0.661 26 A CB -0.972 18.115 19.000 0.145 0.000 0.801 26 A HN 2.084 nan 8.150 nan 0.000 0.452 27 G N -1.005 107.811 108.800 0.026 0.000 2.142 27 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.225 27 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.225 27 G C -0.435 174.462 174.900 -0.004 0.000 1.015 27 G CA 0.087 45.193 45.100 0.010 0.000 0.716 27 G HN 0.509 nan 8.290 nan 0.000 0.508 28 N N 0.712 119.403 118.700 -0.016 0.000 2.404 28 N HA 0.656 5.396 4.740 -0.001 0.000 0.297 28 N C -2.318 173.171 175.510 -0.034 0.000 1.163 28 N CA -1.635 51.402 53.050 -0.021 0.000 0.864 28 N CB 1.590 40.066 38.487 -0.017 0.000 1.247 28 N HN 0.100 nan 8.380 nan 0.000 0.510 29 P HA 0.028 nan 4.420 nan 0.000 0.268 29 P C -0.078 177.199 177.300 -0.037 0.000 1.208 29 P CA 0.042 63.125 63.100 -0.029 0.000 0.777 29 P CB 0.217 31.905 31.700 -0.020 0.000 0.875 30 T N 0.231 114.761 114.554 -0.039 0.000 2.923 30 T HA 0.560 4.910 4.350 -0.001 0.000 0.281 30 T C 0.440 175.127 174.700 -0.021 0.000 0.995 30 T CA -0.870 61.204 62.100 -0.043 0.000 0.985 30 T CB 1.278 70.109 68.868 -0.062 0.000 1.114 30 T HN 0.278 nan 8.240 nan 0.000 0.548 31 R N -0.098 120.394 120.500 -0.013 0.000 2.608 31 R HA 0.356 4.696 4.340 -0.001 0.000 0.255 31 R C 0.992 177.300 176.300 0.014 0.000 1.086 31 R CA -0.865 55.236 56.100 0.002 0.000 1.125 31 R CB 0.365 30.668 30.300 0.005 0.000 1.193 31 R HN 0.655 nan 8.270 nan 0.000 0.553 32 D N 1.061 121.473 120.400 0.020 0.000 2.106 32 D HA -0.159 4.481 4.640 -0.001 0.000 0.191 32 D C -0.053 176.273 176.300 0.044 0.000 0.997 32 D CA 1.773 55.790 54.000 0.028 0.000 0.834 32 D CB 0.282 41.099 40.800 0.028 0.000 0.956 32 D HN 0.375 nan 8.370 nan 0.000 0.448 33 Q N 0.356 120.190 119.800 0.056 0.000 2.340 33 Q HA 0.392 4.732 4.340 -0.001 0.000 0.268 33 Q C -0.630 175.428 176.000 0.097 0.000 1.031 33 Q CA -0.588 55.269 55.803 0.089 0.000 0.804 33 Q CB 2.525 31.327 28.738 0.107 0.000 1.286 33 Q HN -0.035 nan 8.270 nan 0.000 0.448 34 E N 2.123 122.400 120.200 0.130 0.000 2.317 34 E HA 0.434 4.783 4.350 -0.001 0.000 0.270 34 E C -0.757 175.994 176.600 0.252 0.000 0.885 34 E CA -0.763 55.724 56.400 0.144 0.000 0.760 34 E CB 2.381 32.133 29.700 0.085 0.000 1.227 34 E HN 0.540 nan 8.360 nan 0.000 0.434 35 I N 2.272 122.995 120.570 0.255 0.000 2.322 35 I HA 0.243 4.412 4.170 -0.001 0.000 0.292 35 I C 0.303 176.693 176.117 0.455 0.000 1.060 35 I CA -0.216 61.268 61.300 0.307 0.000 1.309 35 I CB 0.607 38.702 38.000 0.157 0.000 1.415 35 I HN 0.276 nan 8.210 nan 0.000 0.492 36 W N 6.099 127.482 121.300 0.137 0.000 3.878 36 W HA 0.177 4.837 4.660 -0.001 0.000 0.372 36 W C 0.411 176.963 176.519 0.054 0.000 1.166 36 W CA -0.496 56.902 57.345 0.088 0.000 0.923 36 W CB 1.167 30.689 29.460 0.102 0.000 1.827 36 W HN 0.521 nan 8.180 nan 0.000 0.625 37 N N 1.826 120.105 118.700 -0.702 0.000 2.362 37 N HA 0.021 4.760 4.740 -0.001 0.000 0.204 37 N C -0.433 175.013 175.510 -0.107 0.000 1.166 37 N CA 0.218 52.942 53.050 -0.543 0.000 0.831 37 N CB -0.169 37.812 38.487 -0.844 0.000 1.008 37 N HN 0.108 nan 8.380 nan 0.000 0.472 38 R N 0.275 120.794 120.500 0.031 0.000 2.335 38 R HA 0.336 4.676 4.340 -0.001 0.000 0.302 38 R C 0.142 176.460 176.300 0.030 0.000 1.147 38 R CA -0.431 55.733 56.100 0.106 0.000 1.111 38 R CB 0.240 30.620 30.300 0.134 0.000 1.122 38 R HN 0.014 nan 8.270 nan 0.000 0.557 39 L N 1.092 122.300 121.223 -0.024 0.000 2.341 39 L HA 0.360 4.700 4.340 -0.001 0.000 0.214 39 L C 0.633 177.401 176.870 -0.170 0.000 1.115 39 L CA 0.802 55.535 54.840 -0.178 0.000 0.820 39 L CB -0.106 41.788 42.059 -0.274 0.000 0.944 39 L HN 0.500 nan 8.230 nan 0.000 0.452 40 A N -0.754 122.087 122.820 0.035 0.000 2.371 40 A HA 0.587 4.906 4.320 -0.001 0.000 0.311 40 A C -0.249 177.395 177.584 0.100 0.000 1.068 40 A CA -0.694 51.421 52.037 0.130 0.000 0.744 40 A CB 0.956 20.026 19.000 0.116 0.000 1.239 40 A HN 0.017 nan 8.150 nan 0.000 0.435 41 K N 2.387 122.860 120.400 0.122 0.000 2.126 41 K HA 0.290 4.610 4.320 -0.001 0.000 0.257 41 K C -1.792 174.950 176.600 0.238 0.000 1.007 41 K CA -1.714 54.649 56.287 0.127 0.000 0.928 41 K CB 0.788 33.339 32.500 0.084 0.000 1.013 41 K HN 0.291 nan 8.250 nan 0.000 0.473 42 P HA -0.248 nan 4.420 nan 0.000 0.218 42 P C 0.429 177.793 177.300 0.106 0.000 1.152 42 P CA 1.532 64.724 63.100 0.152 0.000 0.857 42 P CB 0.083 31.803 31.700 0.034 0.000 0.787 43 D N -1.273 119.190 120.400 0.105 0.000 2.352 43 D HA 0.084 4.724 4.640 -0.001 0.000 0.236 43 D C 0.001 176.368 176.300 0.111 0.000 1.148 43 D CA -0.256 53.786 54.000 0.070 0.000 0.844 43 D CB -0.320 40.503 40.800 0.039 0.000 0.933 43 D HN -0.009 nan 8.370 nan 0.000 0.507 44 A N 1.900 124.846 122.820 0.212 0.000 2.309 44 A HA 0.514 4.833 4.320 -0.001 0.000 0.298 44 A C -2.264 175.420 177.584 0.167 0.000 1.165 44 A CA -1.326 50.803 52.037 0.154 0.000 0.821 44 A CB 0.584 19.662 19.000 0.131 0.000 1.102 44 A HN 0.138 nan 8.150 nan 0.000 0.500 45 P HA 0.439 nan 4.420 nan 0.000 0.269 45 P C 0.409 177.677 177.300 -0.053 0.000 1.209 45 P CA 1.072 64.166 63.100 -0.009 0.000 0.776 45 P CB 0.934 32.597 31.700 -0.062 0.000 0.876 46 G N 1.168 109.955 108.800 -0.022 0.000 2.408 46 G HA2 -0.091 3.868 3.960 -0.001 0.000 0.682 46 G HA3 -0.091 3.868 3.960 -0.001 0.000 0.682 46 G C -1.337 173.603 174.900 0.066 0.000 1.303 46 G CA -0.756 44.309 45.100 -0.057 0.000 0.966 46 G HN 0.679 nan 8.290 nan 0.000 0.560 47 E N 0.389 120.589 120.200 0.001 0.000 2.052 47 E HA 0.294 4.643 4.350 -0.001 0.000 0.283 47 E C 0.071 176.723 176.600 0.088 0.000 1.071 47 E CA -0.518 55.912 56.400 0.049 0.000 0.851 47 E CB -0.017 29.668 29.700 -0.025 0.000 1.066 47 E HN 0.499 nan 8.360 nan 0.000 0.396 48 H N 5.796 124.859 119.070 -0.012 0.000 2.899 48 H HA 0.157 4.713 4.556 -0.001 0.000 0.303 48 H C 0.425 175.785 175.328 0.053 0.000 1.042 48 H CA 0.056 56.121 56.048 0.028 0.000 1.479 48 H CB 0.452 30.236 29.762 0.037 0.000 1.493 48 H HN 0.494 nan 8.280 nan 0.000 0.534 49 I N 1.024 121.680 120.570 0.144 0.000 3.002 49 I HA 0.448 4.617 4.170 -0.001 0.000 0.310 49 I C -1.401 174.821 176.117 0.175 0.000 1.087 49 I CA -1.390 60.011 61.300 0.170 0.000 1.017 49 I CB 2.392 40.527 38.000 0.224 0.000 1.226 49 I HN 0.264 nan 8.210 nan 0.000 0.443 50 L N 4.063 125.388 121.223 0.169 0.000 2.341 50 L HA 0.652 4.991 4.340 -0.001 0.000 0.278 50 L C -1.533 175.412 176.870 0.126 0.000 1.005 50 L CA -0.355 54.550 54.840 0.108 0.000 0.818 50 L CB 1.618 43.728 42.059 0.086 0.000 1.259 50 L HN 0.614 nan 8.230 nan 0.000 0.418 51 L N 6.576 127.840 121.223 0.068 0.000 2.341 51 L HA 0.660 5.000 4.340 -0.001 0.000 0.278 51 L C -0.939 175.828 176.870 -0.173 0.000 1.005 51 L CA -0.831 54.065 54.840 0.094 0.000 0.818 51 L CB 1.759 43.989 42.059 0.284 0.000 1.259 51 L HN 0.567 nan 8.230 nan 0.000 0.418 52 L N 0.750 121.719 121.223 -0.424 0.000 2.465 52 L HA 1.065 5.404 4.340 -0.001 0.000 0.257 52 L C -0.643 175.602 176.870 -1.041 0.000 0.988 52 L CA -0.333 54.023 54.840 -0.807 0.000 0.827 52 L CB 1.415 43.235 42.059 -0.398 0.000 1.397 52 L HN 0.651 nan 8.230 nan 0.000 0.410 53 G N 0.913 108.868 108.800 -1.409 0.000 2.506 53 G HA2 0.531 4.491 3.960 -0.001 0.000 0.292 53 G HA3 0.531 4.491 3.960 -0.001 0.000 0.292 53 G C -2.079 172.456 174.900 -0.607 0.000 1.425 53 G CA -0.556 44.031 45.100 -0.855 0.000 0.788 53 G HN 0.748 nan 8.290 nan 0.000 0.490 54 Q N -1.291 118.398 119.800 -0.185 0.000 2.433 54 Q HA 0.706 5.045 4.340 -0.001 0.000 0.279 54 Q C -1.169 174.805 176.000 -0.044 0.000 1.105 54 Q CA -1.042 54.683 55.803 -0.129 0.000 0.815 54 Q CB 3.300 31.883 28.738 -0.258 0.000 1.403 54 Q HN 0.393 nan 8.270 nan 0.000 0.435 55 V N 1.655 121.483 119.914 -0.143 0.000 2.444 55 V HA 0.447 4.566 4.120 -0.001 0.000 0.294 55 V C -1.391 174.552 176.094 -0.252 0.000 1.022 55 V CA -0.772 61.500 62.300 -0.046 0.000 0.850 55 V CB 0.657 32.538 31.823 0.097 0.000 0.992 55 V HN 0.617 nan 8.190 nan 0.000 0.426 56 Y N 2.304 122.652 120.300 0.080 0.000 2.468 56 Y HA 0.595 5.145 4.550 -0.001 0.000 0.342 56 Y C 0.357 176.290 175.900 0.055 0.000 1.021 56 Y CA -0.972 57.164 58.100 0.061 0.000 1.079 56 Y CB 1.589 40.064 38.460 0.025 0.000 1.226 56 Y HN 0.824 nan 8.280 nan 0.000 0.460 57 D N -0.251 120.271 120.400 0.204 0.000 2.506 57 D HA 0.227 4.867 4.640 -0.001 0.000 0.272 57 D C 1.338 177.681 176.300 0.071 0.000 1.214 57 D CA -0.532 53.537 54.000 0.114 0.000 1.067 57 D CB 0.528 41.390 40.800 0.103 0.000 1.117 57 D HN 0.647 nan 8.370 nan 0.000 0.578 58 G N -1.085 107.732 108.800 0.028 0.000 2.559 58 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.216 58 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.216 58 G C 0.810 175.670 174.900 -0.066 0.000 1.126 58 G CA 0.104 45.200 45.100 -0.006 0.000 0.778 58 G HN 0.473 nan 8.290 nan 0.000 0.543 59 N N 0.335 118.953 118.700 -0.137 0.000 2.280 59 N HA 0.114 4.854 4.740 -0.001 0.000 0.192 59 N C 1.609 176.852 175.510 -0.445 0.000 1.109 59 N CA 0.713 53.559 53.050 -0.340 0.000 0.855 59 N CB 0.550 38.728 38.487 -0.516 0.000 0.974 59 N HN 0.330 nan 8.380 nan 0.000 0.482 60 G N 0.792 109.481 108.800 -0.186 0.000 2.143 60 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.248 60 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.248 60 G C -0.337 174.664 174.900 0.168 0.000 0.991 60 G CA 0.140 45.210 45.100 -0.051 0.000 0.689 60 G HN 0.557 nan 8.290 nan 0.000 0.522 61 H N -0.946 118.255 119.070 0.219 0.000 2.472 61 H HA 0.574 5.130 4.556 -0.001 0.000 0.335 61 H C 0.889 176.308 175.328 0.151 0.000 1.136 61 H CA -1.130 55.025 56.048 0.178 0.000 1.264 61 H CB 1.195 31.015 29.762 0.097 0.000 1.486 61 H HN 0.130 nan 8.280 nan 0.000 0.517 62 L N 2.684 124.018 121.223 0.186 0.000 2.453 62 L HA 0.037 4.377 4.340 -0.001 0.000 0.272 62 L C -0.299 176.588 176.870 0.029 0.000 1.182 62 L CA -0.391 54.422 54.840 -0.046 0.000 0.858 62 L CB 0.624 42.645 42.059 -0.063 0.000 1.120 62 L HN 0.408 nan 8.230 nan 0.000 0.474 63 V N 5.211 125.123 119.914 -0.004 0.000 2.304 63 V HA 0.193 4.312 4.120 -0.001 0.000 0.262 63 V C 1.037 177.194 176.094 0.104 0.000 1.061 63 V CA -0.311 62.029 62.300 0.066 0.000 0.872 63 V CB 0.487 32.353 31.823 0.072 0.000 1.077 63 V HN 0.719 nan 8.190 nan 0.000 0.480 64 R N 2.083 122.665 120.500 0.136 0.000 2.320 64 R HA 0.074 4.414 4.340 -0.001 0.000 0.211 64 R C 0.276 176.791 176.300 0.358 0.000 0.931 64 R CA 0.425 56.657 56.100 0.220 0.000 1.071 64 R CB 0.161 30.585 30.300 0.206 0.000 1.025 64 R HN 0.859 nan 8.270 nan 0.000 0.495 65 D N -0.923 119.667 120.400 0.317 0.000 2.563 65 D HA -0.027 4.613 4.640 -0.001 0.000 0.237 65 D C 0.088 176.608 176.300 0.368 0.000 1.282 65 D CA -0.391 53.877 54.000 0.446 0.000 0.816 65 D CB 0.025 41.006 40.800 0.301 0.000 1.066 65 D HN -0.047 nan 8.370 nan 0.000 0.501 66 S N 0.041 115.923 115.700 0.303 0.000 2.585 66 S HA 0.489 4.959 4.470 -0.001 0.000 0.273 66 S C -0.301 174.500 174.600 0.336 0.000 1.339 66 S CA -0.765 57.588 58.200 0.254 0.000 1.028 66 S CB 0.692 63.996 63.200 0.174 0.000 0.906 66 S HN 0.275 nan 8.310 nan 0.000 0.528 67 F N 1.981 122.010 119.950 0.132 0.000 2.557 67 F HA 0.718 5.245 4.527 -0.001 0.000 0.316 67 F C -1.993 173.891 175.800 0.141 0.000 1.141 67 F CA -1.123 56.947 58.000 0.117 0.000 0.922 67 F CB 1.131 40.156 39.000 0.041 0.000 1.194 67 F HN 0.556 nan 8.300 nan 0.000 0.443 68 L N 5.261 126.054 121.223 -0.717 0.000 2.386 68 L HA 0.556 4.896 4.340 -0.001 0.000 0.271 68 L C -0.894 175.494 176.870 -0.804 0.000 0.993 68 L CA -0.439 54.029 54.840 -0.620 0.000 0.819 68 L CB 2.249 43.903 42.059 -0.675 0.000 1.294 68 L HN 0.585 nan 8.230 nan 0.000 0.414 69 E N 1.814 121.774 120.200 -0.400 0.000 2.222 69 E HA 0.711 5.061 4.350 -0.001 0.000 0.267 69 E C -1.277 175.213 176.600 -0.183 0.000 0.884 69 E CA -0.852 55.359 56.400 -0.315 0.000 0.764 69 E CB 3.008 32.740 29.700 0.053 0.000 1.169 69 E HN 0.392 nan 8.360 nan 0.000 0.413 70 V N -0.465 119.288 119.914 -0.269 0.000 2.769 70 V HA 0.656 4.776 4.120 -0.001 0.000 0.312 70 V C -1.007 175.204 176.094 0.195 0.000 1.061 70 V CA -0.919 61.340 62.300 -0.068 0.000 0.931 70 V CB 2.163 33.881 31.823 -0.174 0.000 1.010 70 V HN 0.815 nan 8.190 nan 0.000 0.433 71 W N 5.184 126.531 121.300 0.079 0.000 2.968 71 W HA 0.677 5.337 4.660 -0.000 0.000 0.337 71 W C -1.518 175.147 176.519 0.243 0.000 1.060 71 W CA -0.476 57.005 57.345 0.226 0.000 1.240 71 W CB 2.120 31.735 29.460 0.258 0.000 1.370 71 W HN 1.024 nan 8.180 nan 0.000 0.459 72 Q N 3.887 123.582 119.800 -0.175 0.000 2.418 72 Q HA 0.757 5.097 4.340 -0.001 0.000 0.282 72 Q C -1.461 174.163 176.000 -0.628 0.000 1.044 72 Q CA -0.924 54.713 55.803 -0.277 0.000 0.813 72 Q CB 2.059 30.718 28.738 -0.132 0.000 1.428 72 Q HN 0.396 nan 8.270 nan 0.000 0.402 73 A N 1.454 123.649 122.820 -1.042 0.000 2.313 73 A HA 0.468 4.787 4.320 -0.001 0.000 0.261 73 A C -0.320 176.924 177.584 -0.567 0.000 1.090 73 A CA 0.020 51.353 52.037 -1.175 0.000 0.807 73 A CB 0.096 18.391 19.000 -1.176 0.000 1.055 73 A HN 0.886 nan 8.150 nan 0.000 0.492 74 D N -0.013 120.062 120.400 -0.541 0.000 2.433 74 D HA 0.399 5.039 4.640 -0.001 0.000 0.255 74 D C 1.180 177.127 176.300 -0.588 0.000 1.226 74 D CA 0.146 53.636 54.000 -0.850 0.000 1.015 74 D CB 0.267 40.546 40.800 -0.868 0.000 1.091 74 D HN 0.479 nan 8.370 nan 0.000 0.527 75 A N 0.068 122.535 122.820 -0.589 0.000 1.997 75 A HA -0.260 4.060 4.320 -0.001 0.000 0.221 75 A C 1.633 179.047 177.584 -0.283 0.000 1.172 75 A CA 1.526 53.339 52.037 -0.373 0.000 0.645 75 A CB -0.829 17.985 19.000 -0.310 0.000 0.813 75 A HN 0.579 nan 8.150 nan 0.000 0.454 76 N N -0.617 117.919 118.700 -0.273 0.000 2.449 76 N HA 0.145 4.885 4.740 -0.001 0.000 0.191 76 N C 1.050 176.441 175.510 -0.198 0.000 1.161 76 N CA 0.987 53.919 53.050 -0.197 0.000 0.863 76 N CB 0.046 38.441 38.487 -0.154 0.000 0.980 76 N HN 0.681 nan 8.380 nan 0.000 0.458 77 G N 0.881 109.521 108.800 -0.268 0.000 2.176 77 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.252 77 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.252 77 G C -0.210 174.516 174.900 -0.291 0.000 1.024 77 G CA 0.005 44.935 45.100 -0.283 0.000 0.755 77 G HN 0.414 nan 8.290 nan 0.000 0.507 78 E N -0.764 119.250 120.200 -0.311 0.000 2.171 78 E HA 0.561 4.911 4.350 -0.001 0.000 0.271 78 E C -0.677 175.755 176.600 -0.281 0.000 0.916 78 E CA -0.972 55.298 56.400 -0.218 0.000 0.774 78 E CB 0.851 30.487 29.700 -0.106 0.000 1.128 78 E HN 0.236 nan 8.360 nan 0.000 0.403 79 Y N 2.549 122.791 120.300 -0.096 0.000 2.404 79 Y HA 0.101 4.651 4.550 -0.000 0.000 0.344 79 Y C 0.088 175.991 175.900 0.005 0.000 0.995 79 Y CA -0.420 57.589 58.100 -0.151 0.000 1.201 79 Y CB 0.876 39.259 38.460 -0.128 0.000 1.151 79 Y HN 0.253 nan 8.280 nan 0.000 0.517 80 Q N 4.065 123.964 119.800 0.165 0.000 2.441 80 Q HA 0.068 4.408 4.340 -0.001 0.000 0.234 80 Q C 0.367 176.566 176.000 0.330 0.000 1.078 80 Q CA -0.214 55.718 55.803 0.216 0.000 0.907 80 Q CB 0.708 29.583 28.738 0.228 0.000 1.269 80 Q HN 0.793 nan 8.270 nan 0.000 0.502 81 D N 0.603 121.230 120.400 0.379 0.000 2.213 81 D HA -0.066 4.574 4.640 -0.001 0.000 0.205 81 D C 0.356 176.822 176.300 0.277 0.000 0.961 81 D CA 0.214 54.472 54.000 0.429 0.000 0.853 81 D CB 0.075 41.077 40.800 0.337 0.000 0.967 81 D HN 0.294 nan 8.370 nan 0.000 0.496 82 A N 0.684 123.624 122.820 0.199 0.000 2.785 82 A HA 0.129 4.449 4.320 -0.001 0.000 0.294 82 A C -0.617 177.064 177.584 0.161 0.000 1.597 82 A CA -0.449 51.677 52.037 0.150 0.000 1.283 82 A CB -1.564 17.497 19.000 0.102 0.000 1.088 82 A HN 0.296 nan 8.150 nan 0.000 0.568 83 Y N 3.154 123.509 120.300 0.093 0.000 2.632 83 Y HA 0.244 4.794 4.550 -0.000 0.000 0.329 83 Y C 0.312 176.256 175.900 0.073 0.000 1.174 83 Y CA 1.062 59.220 58.100 0.097 0.000 1.469 83 Y CB 0.280 38.800 38.460 0.100 0.000 1.242 83 Y HN 0.717 nan 8.280 nan 0.000 0.540 84 N N 5.281 123.743 118.700 -0.397 0.000 2.521 84 N HA 0.098 4.838 4.740 -0.001 0.000 0.269 84 N C -0.500 174.839 175.510 -0.285 0.000 1.079 84 N CA -0.545 52.391 53.050 -0.189 0.000 0.980 84 N CB 1.014 39.471 38.487 -0.051 0.000 1.667 84 N HN 0.789 nan 8.380 nan 0.000 0.498 85 L N 1.840 122.983 121.223 -0.132 0.000 2.456 85 L HA 0.033 4.373 4.340 -0.001 0.000 0.224 85 L C 1.597 178.440 176.870 -0.046 0.000 1.148 85 L CA 0.906 55.701 54.840 -0.074 0.000 0.825 85 L CB 0.031 42.110 42.059 0.034 0.000 0.937 85 L HN 0.617 nan 8.230 nan 0.000 0.450 86 E N -0.408 119.768 120.200 -0.040 0.000 2.170 86 E HA -0.038 4.312 4.350 -0.001 0.000 0.191 86 E C 0.390 176.977 176.600 -0.021 0.000 0.981 86 E CA -0.136 56.255 56.400 -0.016 0.000 0.830 86 E CB 0.239 29.937 29.700 -0.002 0.000 0.775 86 E HN 0.409 nan 8.360 nan 0.000 0.470 87 N N 0.342 119.011 118.700 -0.051 0.000 2.395 87 N HA -0.060 4.680 4.740 -0.001 0.000 0.246 87 N C 0.409 175.915 175.510 -0.006 0.000 1.246 87 N CA 0.396 53.426 53.050 -0.033 0.000 0.879 87 N CB 0.852 39.294 38.487 -0.077 0.000 1.098 87 N HN 0.080 nan 8.380 nan 0.000 0.444 88 A N 1.412 124.257 122.820 0.043 0.000 2.014 88 A HA 0.034 4.353 4.320 -0.001 0.000 0.218 88 A C 0.358 178.028 177.584 0.143 0.000 1.163 88 A CA 0.934 53.018 52.037 0.079 0.000 0.652 88 A CB -0.170 18.881 19.000 0.085 0.000 0.808 88 A HN 0.597 nan 8.150 nan 0.000 0.449 89 F N -0.463 119.458 119.950 -0.049 0.000 2.591 89 F HA 0.545 5.071 4.527 -0.001 0.000 0.309 89 F C -1.611 174.149 175.800 -0.066 0.000 1.098 89 F CA -1.204 56.758 58.000 -0.064 0.000 0.937 89 F CB 1.454 40.406 39.000 -0.080 0.000 1.250 89 F HN -0.068 nan 8.300 nan 0.000 0.447 90 N N 3.106 121.233 118.700 -0.955 0.000 2.296 90 N HA 0.208 4.948 4.740 -0.001 0.000 0.294 90 N C -0.264 174.567 175.510 -1.131 0.000 1.033 90 N CA -0.413 52.216 53.050 -0.702 0.000 0.839 90 N CB 2.225 40.435 38.487 -0.460 0.000 1.395 90 N HN 0.607 nan 8.380 nan 0.000 0.479 91 S N 0.748 116.185 115.700 -0.439 0.000 2.489 91 S HA 0.062 4.532 4.470 -0.001 0.000 0.228 91 S C 0.229 174.941 174.600 0.187 0.000 0.995 91 S CA 0.466 58.530 58.200 -0.227 0.000 0.934 91 S CB -0.077 62.939 63.200 -0.307 0.000 0.771 91 S HN 0.522 nan 8.310 nan 0.000 0.522 92 F N 0.871 120.993 119.950 0.287 0.000 2.469 92 F HA 0.675 5.202 4.527 -0.001 0.000 0.332 92 F C 0.219 176.162 175.800 0.239 0.000 1.103 92 F CA -0.484 57.762 58.000 0.411 0.000 0.979 92 F CB 1.250 40.520 39.000 0.449 0.000 1.137 92 F HN -0.016 nan 8.300 nan 0.000 0.463 93 G N 4.710 113.106 108.800 -0.673 0.000 2.694 93 G HA2 0.683 4.643 3.960 -0.001 0.000 0.290 93 G HA3 0.683 4.643 3.960 -0.001 0.000 0.290 93 G C -1.886 172.492 174.900 -0.870 0.000 1.386 93 G CA -1.102 43.637 45.100 -0.602 0.000 0.872 93 G HN 0.679 nan 8.290 nan 0.000 0.475 94 R N -0.456 119.710 120.500 -0.557 0.000 2.604 94 R HA 0.747 5.087 4.340 -0.001 0.000 0.281 94 R C -1.350 174.465 176.300 -0.809 0.000 1.020 94 R CA -0.697 55.087 56.100 -0.526 0.000 0.899 94 R CB 2.520 32.776 30.300 -0.074 0.000 1.205 94 R HN 0.614 nan 8.270 nan 0.000 0.450 95 T N 0.116 114.181 114.554 -0.814 0.000 2.792 95 T HA 0.817 5.167 4.350 -0.001 0.000 0.303 95 T C -1.829 172.676 174.700 -0.326 0.000 1.310 95 T CA -0.378 61.206 62.100 -0.861 0.000 1.007 95 T CB 1.929 70.447 68.868 -0.583 0.000 1.335 95 T HN 0.730 nan 8.240 nan 0.000 0.504 96 A N 1.196 124.040 122.820 0.041 0.000 2.606 96 A HA 0.782 5.101 4.320 -0.001 0.000 0.293 96 A C -0.166 177.601 177.584 0.306 0.000 1.082 96 A CA -0.464 51.753 52.037 0.299 0.000 0.685 96 A CB 1.161 20.538 19.000 0.629 0.000 1.284 96 A HN 1.133 nan 8.150 nan 0.000 0.408 97 T N -0.109 114.627 114.554 0.303 0.000 2.889 97 T HA 0.545 4.894 4.350 -0.001 0.000 0.291 97 T C 0.596 175.360 174.700 0.107 0.000 0.995 97 T CA 0.333 62.580 62.100 0.246 0.000 1.092 97 T CB 0.529 69.550 68.868 0.256 0.000 0.954 97 T HN 1.554 nan 8.240 nan 0.000 0.506 98 T N 1.129 115.711 114.554 0.046 0.000 2.932 98 T HA 0.168 4.518 4.350 -0.001 0.000 0.312 98 T C 0.690 175.412 174.700 0.037 0.000 1.071 98 T CA -0.605 61.450 62.100 -0.075 0.000 1.128 98 T CB 0.012 68.871 68.868 -0.015 0.000 0.984 98 T HN 0.419 nan 8.240 nan 0.000 0.549 99 F N 1.227 121.197 119.950 0.034 0.000 2.325 99 F HA 0.050 4.577 4.527 -0.001 0.000 0.299 99 F C 2.019 177.834 175.800 0.025 0.000 1.090 99 F CA 0.290 58.303 58.000 0.021 0.000 1.392 99 F CB -0.756 38.242 39.000 -0.004 0.000 1.053 99 F HN 0.699 nan 8.300 nan 0.000 0.521 100 D N 0.381 120.887 120.400 0.176 0.000 2.230 100 D HA 0.032 4.671 4.640 -0.001 0.000 0.274 100 D C 2.276 178.623 176.300 0.079 0.000 1.222 100 D CA 0.675 54.739 54.000 0.107 0.000 0.943 100 D CB -1.009 39.837 40.800 0.076 0.000 0.920 100 D HN 0.070 nan 8.370 nan 0.000 0.300 101 A N 0.290 123.143 122.820 0.054 0.000 1.940 101 A HA 0.002 4.321 4.320 -0.001 0.000 0.221 101 A C 2.021 179.624 177.584 0.033 0.000 1.190 101 A CA 3.523 55.581 52.037 0.036 0.000 0.647 101 A CB -1.491 17.523 19.000 0.023 0.000 0.821 101 A HN 1.169 nan 8.150 nan 0.000 0.457 102 G N -1.121 107.709 108.800 0.049 0.000 2.204 102 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.244 102 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.244 102 G C -0.167 174.753 174.900 0.034 0.000 1.062 102 G CA 0.586 45.721 45.100 0.059 0.000 0.798 102 G HN 0.886 nan 8.290 nan 0.000 0.496 103 E N -0.148 120.066 120.200 0.023 0.000 2.207 103 E HA 0.657 5.006 4.350 -0.001 0.000 0.270 103 E C 0.537 177.167 176.600 0.049 0.000 0.927 103 E CA -1.410 54.968 56.400 -0.037 0.000 0.799 103 E CB 1.163 30.806 29.700 -0.095 0.000 1.172 103 E HN 0.429 nan 8.360 nan 0.000 0.404 104 W N 2.238 123.536 121.300 -0.004 0.000 2.639 104 W HA 0.632 5.292 4.660 -0.000 0.000 0.347 104 W C -1.056 175.430 176.519 -0.056 0.000 1.067 104 W CA -0.925 56.402 57.345 -0.029 0.000 1.218 104 W CB 0.835 30.270 29.460 -0.042 0.000 1.393 104 W HN 0.543 nan 8.180 nan 0.000 0.557 105 T N 0.411 115.095 114.554 0.218 0.000 2.909 105 T HA 0.688 5.038 4.350 -0.001 0.000 0.299 105 T C -1.861 172.839 174.700 -0.001 0.000 1.073 105 T CA -0.731 61.374 62.100 0.009 0.000 0.999 105 T CB 2.223 71.016 68.868 -0.125 0.000 1.098 105 T HN 0.513 nan 8.240 nan 0.000 0.477 106 L N 2.149 123.308 121.223 -0.106 0.000 2.455 106 L HA 0.526 4.866 4.340 -0.001 0.000 0.264 106 L C -1.333 175.366 176.870 -0.285 0.000 0.968 106 L CA -0.469 54.282 54.840 -0.148 0.000 0.827 106 L CB 2.071 44.176 42.059 0.077 0.000 1.317 106 L HN 0.848 nan 8.230 nan 0.000 0.407 107 H N 3.365 122.456 119.070 0.035 0.000 2.623 107 H HA 0.568 5.124 4.556 -0.001 0.000 0.299 107 H C -0.437 174.908 175.328 0.028 0.000 1.052 107 H CA -0.148 55.929 56.048 0.048 0.000 1.231 107 H CB 1.636 31.429 29.762 0.052 0.000 1.389 107 H HN 0.641 nan 8.280 nan 0.000 0.469 108 T N 1.564 116.188 114.554 0.117 0.000 2.598 108 T HA 0.510 4.859 4.350 -0.001 0.000 0.289 108 T C -0.990 173.698 174.700 -0.020 0.000 1.056 108 T CA -0.388 61.760 62.100 0.079 0.000 1.088 108 T CB 1.168 70.096 68.868 0.101 0.000 1.519 108 T HN 0.349 nan 8.240 nan 0.000 0.488 109 V N 0.343 120.237 119.914 -0.034 0.000 2.962 109 V HA 0.740 4.859 4.120 -0.001 0.000 0.313 109 V C -0.534 175.470 176.094 -0.150 0.000 1.099 109 V CA -1.037 61.169 62.300 -0.157 0.000 0.971 109 V CB 1.670 33.307 31.823 -0.309 0.000 1.028 109 V HN 0.915 nan 8.190 nan 0.000 0.430 110 K N 4.884 125.155 120.400 -0.215 0.000 2.412 110 K HA 0.335 4.655 4.320 -0.001 0.000 0.284 110 K C -2.265 174.154 176.600 -0.302 0.000 1.046 110 K CA -1.355 54.721 56.287 -0.350 0.000 0.999 110 K CB 0.637 32.861 32.500 -0.459 0.000 0.941 110 K HN 0.714 nan 8.250 nan 0.000 0.474 111 P HA 0.056 nan 4.420 nan 0.000 0.275 111 P C -0.126 177.008 177.300 -0.277 0.000 1.228 111 P CA -0.334 62.588 63.100 -0.297 0.000 0.786 111 P CB 1.094 32.620 31.700 -0.291 0.000 0.927 112 G N 1.511 110.130 108.800 -0.301 0.000 2.616 112 G HA2 0.367 4.326 3.960 -0.001 0.000 0.268 112 G HA3 0.367 4.326 3.960 -0.001 0.000 0.268 112 G C -0.357 174.419 174.900 -0.205 0.000 1.213 112 G CA -0.596 44.368 45.100 -0.226 0.000 0.926 112 G HN 0.365 nan 8.290 nan 0.000 0.523 113 V N -0.302 119.534 119.914 -0.130 0.000 2.775 113 V HA 0.447 4.567 4.120 -0.001 0.000 0.299 113 V C 0.559 176.611 176.094 -0.069 0.000 1.062 113 V CA -0.217 62.040 62.300 -0.071 0.000 1.063 113 V CB 1.027 32.832 31.823 -0.029 0.000 0.994 113 V HN 0.822 nan 8.190 nan 0.000 0.483 114 V N 2.734 122.641 119.914 -0.011 0.000 2.841 114 V HA 0.690 4.810 4.120 -0.001 0.000 0.310 114 V C -0.661 175.471 176.094 0.063 0.000 1.090 114 V CA -0.908 61.408 62.300 0.027 0.000 0.930 114 V CB 2.348 34.204 31.823 0.054 0.000 1.014 114 V HN 0.785 nan 8.190 nan 0.000 0.425 115 N N 3.815 122.545 118.700 0.049 0.000 2.493 115 N HA 0.383 5.122 4.740 -0.001 0.000 0.275 115 N C -0.200 175.335 175.510 0.041 0.000 1.186 115 N CA -0.291 52.782 53.050 0.039 0.000 0.978 115 N CB 0.776 39.278 38.487 0.025 0.000 1.184 115 N HN 1.033 nan 8.380 nan 0.000 0.487 116 N N -0.588 118.125 118.700 0.021 0.000 2.405 116 N HA 0.246 4.986 4.740 -0.001 0.000 0.269 116 N C 0.704 176.215 175.510 0.001 0.000 1.249 116 N CA -0.389 52.661 53.050 0.000 0.000 0.974 116 N CB -0.025 38.450 38.487 -0.019 0.000 1.204 116 N HN 0.418 nan 8.380 nan 0.000 0.565 117 A N -0.185 122.629 122.820 -0.009 0.000 1.948 117 A HA -0.050 4.270 4.320 -0.001 0.000 0.220 117 A C 2.028 179.612 177.584 -0.001 0.000 1.177 117 A CA 2.319 54.353 52.037 -0.005 0.000 0.636 117 A CB -1.456 17.538 19.000 -0.011 0.000 0.815 117 A HN 0.907 nan 8.150 nan 0.000 0.449 118 A N -2.072 120.746 122.820 -0.003 0.000 2.239 118 A HA 0.380 4.699 4.320 -0.001 0.000 0.209 118 A C 1.908 179.494 177.584 0.003 0.000 1.171 118 A CA 1.289 53.326 52.037 -0.000 0.000 0.768 118 A CB -0.975 18.023 19.000 -0.002 0.000 0.790 118 A HN 1.944 nan 8.150 nan 0.000 0.478 119 G N -1.952 106.851 108.800 0.006 0.000 2.176 119 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.253 119 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.253 119 G C 0.199 175.104 174.900 0.009 0.000 0.979 119 G CA 0.123 45.228 45.100 0.008 0.000 0.641 119 G HN 0.832 nan 8.290 nan 0.000 0.530 120 V N 2.278 122.197 119.914 0.008 0.000 2.583 120 V HA 0.461 4.580 4.120 -0.001 0.000 0.287 120 V C -1.511 174.593 176.094 0.017 0.000 1.051 120 V CA -1.427 60.878 62.300 0.010 0.000 1.010 120 V CB 1.365 33.191 31.823 0.006 0.000 0.988 120 V HN 0.141 nan 8.190 nan 0.000 0.478 121 P HA 0.306 nan 4.420 nan 0.000 0.275 121 P C -0.558 176.772 177.300 0.050 0.000 1.228 121 P CA -0.189 62.931 63.100 0.033 0.000 0.786 121 P CB 0.533 32.249 31.700 0.027 0.000 0.927 122 M N 1.603 121.250 119.600 0.077 0.000 2.404 122 M HA 0.535 5.014 4.480 -0.001 0.000 0.338 122 M C 0.451 176.859 176.300 0.180 0.000 1.150 122 M CA -0.899 54.474 55.300 0.121 0.000 1.016 122 M CB 1.954 34.628 32.600 0.124 0.000 1.672 122 M HN 0.325 nan 8.290 nan 0.000 0.448 123 A N 3.375 126.351 122.820 0.259 0.000 2.406 123 A HA 0.430 4.750 4.320 -0.001 0.000 0.243 123 A C -2.439 175.316 177.584 0.285 0.000 1.082 123 A CA -1.047 51.161 52.037 0.285 0.000 0.786 123 A CB -0.792 18.435 19.000 0.378 0.000 1.029 123 A HN 0.450 nan 8.150 nan 0.000 0.495 124 P HA 0.125 nan 4.420 nan 0.000 0.262 124 P C -0.578 176.750 177.300 0.046 0.000 1.182 124 P CA 1.026 64.190 63.100 0.107 0.000 0.761 124 P CB 0.219 32.007 31.700 0.146 0.000 0.795 125 H N 1.689 120.624 119.070 -0.224 0.000 3.042 125 H HA 0.515 5.071 4.556 -0.001 0.000 0.346 125 H C -1.505 173.636 175.328 -0.311 0.000 1.294 125 H CA -1.006 54.715 56.048 -0.545 0.000 1.141 125 H CB 0.801 29.969 29.762 -0.991 0.000 1.872 125 H HN 0.165 nan 8.280 nan 0.000 0.541 126 I N 2.370 122.760 120.570 -0.301 0.000 2.418 126 I HA 0.158 4.328 4.170 -0.001 0.000 0.287 126 I C -0.409 175.690 176.117 -0.029 0.000 1.008 126 I CA -0.850 60.347 61.300 -0.172 0.000 1.104 126 I CB 1.629 39.523 38.000 -0.176 0.000 1.264 126 I HN 0.388 nan 8.210 nan 0.000 0.438 127 N N 7.700 126.476 118.700 0.126 0.000 2.470 127 N HA 0.456 5.195 4.740 -0.001 0.000 0.268 127 N C -0.623 175.002 175.510 0.192 0.000 1.136 127 N CA 0.087 53.272 53.050 0.224 0.000 0.961 127 N CB 1.871 40.560 38.487 0.337 0.000 1.067 127 N HN 0.455 nan 8.380 nan 0.000 0.468 128 I N 0.692 121.378 120.570 0.192 0.000 2.569 128 I HA 0.231 4.401 4.170 -0.001 0.000 0.296 128 I C -0.134 176.114 176.117 0.218 0.000 1.028 128 I CA -0.667 60.710 61.300 0.127 0.000 1.082 128 I CB 1.940 39.970 38.000 0.050 0.000 1.264 128 I HN 0.221 nan 8.210 nan 0.000 0.429 129 S N 5.573 121.341 115.700 0.112 0.000 2.552 129 S HA 0.516 4.985 4.470 -0.001 0.000 0.314 129 S C -0.782 173.668 174.600 -0.250 0.000 1.099 129 S CA -0.444 57.747 58.200 -0.015 0.000 1.070 129 S CB 1.551 64.793 63.200 0.071 0.000 0.998 129 S HN 0.376 nan 8.310 nan 0.000 0.474 130 L N 4.486 125.486 121.223 -0.370 0.000 2.282 130 L HA 0.745 5.084 4.340 -0.001 0.000 0.288 130 L C -1.703 174.879 176.870 -0.479 0.000 1.033 130 L CA -0.054 54.609 54.840 -0.296 0.000 0.807 130 L CB 0.079 42.063 42.059 -0.125 0.000 1.209 130 L HN 0.519 nan 8.230 nan 0.000 0.423 131 F N 4.242 124.231 119.950 0.065 0.000 2.576 131 F HA 0.925 5.452 4.527 -0.001 0.000 0.313 131 F C 0.200 176.060 175.800 0.101 0.000 1.078 131 F CA -0.066 58.002 58.000 0.113 0.000 0.921 131 F CB 2.122 41.270 39.000 0.246 0.000 1.232 131 F HN 0.759 nan 8.300 nan 0.000 0.459 132 A N 1.631 124.593 122.820 0.237 0.000 2.519 132 A HA 0.453 4.773 4.320 -0.001 0.000 0.298 132 A C -1.188 176.431 177.584 0.058 0.000 0.963 132 A CA -1.086 51.031 52.037 0.133 0.000 0.624 132 A CB 0.773 19.846 19.000 0.120 0.000 1.356 132 A HN 0.814 nan 8.150 nan 0.000 0.441 133 R N 0.328 120.842 120.500 0.024 0.000 2.537 133 R HA 0.338 4.677 4.340 -0.001 0.000 0.281 133 R C 1.255 177.551 176.300 -0.006 0.000 0.988 133 R CA 2.136 58.224 56.100 -0.021 0.000 1.077 133 R CB -0.179 30.093 30.300 -0.046 0.000 0.932 133 R HN 2.541 nan 8.270 nan 0.000 0.409 134 G N 3.868 112.658 108.800 -0.016 0.000 2.176 134 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.253 134 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.253 134 G C 0.119 175.005 174.900 -0.024 0.000 0.979 134 G CA 0.181 45.272 45.100 -0.015 0.000 0.641 134 G HN 0.585 nan 8.290 nan 0.000 0.530 135 I N 1.678 122.237 120.570 -0.019 0.000 2.390 135 I HA 0.259 4.428 4.170 -0.001 0.000 0.283 135 I C 0.908 177.013 176.117 -0.020 0.000 1.016 135 I CA -1.022 60.251 61.300 -0.046 0.000 1.151 135 I CB 1.255 39.219 38.000 -0.059 0.000 1.293 135 I HN -0.073 nan 8.210 nan 0.000 0.458 136 N N 5.062 123.741 118.700 -0.035 0.000 2.120 136 N HA 0.000 4.740 4.740 -0.001 0.000 0.188 136 N C 0.365 175.873 175.510 -0.003 0.000 1.024 136 N CA 1.431 54.470 53.050 -0.018 0.000 0.852 136 N CB 0.561 39.031 38.487 -0.029 0.000 1.003 136 N HN 0.499 nan 8.380 nan 0.000 0.424 137 I N 1.943 122.482 120.570 -0.052 0.000 2.466 137 I HA 0.059 4.228 4.170 -0.001 0.000 0.289 137 I C -0.192 175.809 176.117 -0.195 0.000 1.026 137 I CA -0.910 60.346 61.300 -0.072 0.000 1.078 137 I CB 1.228 39.148 38.000 -0.133 0.000 1.249 137 I HN 0.181 nan 8.210 nan 0.000 0.429 138 H N 6.967 125.881 119.070 -0.260 0.000 3.092 138 H HA 0.074 4.630 4.556 -0.001 0.000 0.332 138 H C -1.342 173.605 175.328 -0.636 0.000 1.029 138 H CA -0.022 55.679 56.048 -0.579 0.000 1.376 138 H CB 0.332 29.439 29.762 -1.091 0.000 1.329 138 H HN 0.474 nan 8.280 nan 0.000 0.598 139 L N 3.676 124.548 121.223 -0.585 0.000 2.289 139 L HA 0.200 4.539 4.340 -0.001 0.000 0.285 139 L C 0.409 177.082 176.870 -0.328 0.000 1.049 139 L CA -0.640 53.855 54.840 -0.574 0.000 0.804 139 L CB 0.915 42.444 42.059 -0.884 0.000 1.195 139 L HN 0.577 nan 8.230 nan 0.000 0.428 140 H N 1.487 120.578 119.070 0.036 0.000 2.489 140 H HA 0.480 5.036 4.556 -0.001 0.000 0.322 140 H C -0.259 175.362 175.328 0.488 0.000 1.091 140 H CA -0.062 56.150 56.048 0.273 0.000 1.291 140 H CB 2.077 32.022 29.762 0.306 0.000 1.436 140 H HN 0.528 nan 8.280 nan 0.000 0.480 141 T N 2.418 117.339 114.554 0.612 0.000 2.754 141 T HA 0.542 4.891 4.350 -0.001 0.000 0.296 141 T C -0.908 174.089 174.700 0.495 0.000 1.205 141 T CA -0.773 61.634 62.100 0.512 0.000 1.009 141 T CB 1.704 70.767 68.868 0.326 0.000 1.368 141 T HN 0.595 nan 8.240 nan 0.000 0.509 142 R N 1.065 121.828 120.500 0.438 0.000 2.686 142 R HA 0.589 4.928 4.340 -0.001 0.000 0.283 142 R C -1.315 174.917 176.300 -0.112 0.000 0.978 142 R CA -0.827 55.376 56.100 0.171 0.000 0.897 142 R CB 2.115 32.527 30.300 0.186 0.000 1.192 142 R HN 0.505 nan 8.270 nan 0.000 0.457 143 L N 3.455 124.399 121.223 -0.465 0.000 2.280 143 L HA 0.485 4.825 4.340 -0.001 0.000 0.287 143 L C -1.417 174.995 176.870 -0.764 0.000 1.023 143 L CA -0.585 53.731 54.840 -0.872 0.000 0.819 143 L CB 0.502 41.923 42.059 -1.063 0.000 1.212 143 L HN 0.561 nan 8.230 nan 0.000 0.420 144 Y N 3.725 123.688 120.300 -0.562 0.000 2.568 144 Y HA 0.560 5.110 4.550 -0.001 0.000 0.327 144 Y C -0.482 175.038 175.900 -0.633 0.000 1.163 144 Y CA -0.399 57.419 58.100 -0.470 0.000 1.219 144 Y CB 1.561 39.940 38.460 -0.134 0.000 1.308 144 Y HN 0.357 nan 8.280 nan 0.000 0.503 145 F N 0.454 120.438 119.950 0.056 0.000 2.480 145 F HA 0.242 4.769 4.527 -0.000 0.000 0.329 145 F C 1.002 176.870 175.800 0.114 0.000 1.091 145 F CA -1.287 56.688 58.000 -0.042 0.000 0.972 145 F CB 0.965 39.754 39.000 -0.353 0.000 1.150 145 F HN 0.542 nan 8.300 nan 0.000 0.467 146 D N 0.175 120.792 120.400 0.362 0.000 2.218 146 D HA -0.204 4.435 4.640 -0.001 0.000 0.204 146 D C 0.973 177.413 176.300 0.233 0.000 0.976 146 D CA 1.308 55.463 54.000 0.260 0.000 0.853 146 D CB -0.575 40.359 40.800 0.224 0.000 0.939 146 D HN 0.607 nan 8.370 nan 0.000 0.481 147 D N 0.050 120.629 120.400 0.298 0.000 2.336 147 D HA -0.087 4.552 4.640 -0.001 0.000 0.229 147 D C 0.440 176.833 176.300 0.154 0.000 1.061 147 D CA 0.177 54.302 54.000 0.208 0.000 0.875 147 D CB -0.230 40.700 40.800 0.218 0.000 0.904 147 D HN 0.185 nan 8.370 nan 0.000 0.525 148 E N -0.007 120.298 120.200 0.176 0.000 2.869 148 E HA 0.306 4.656 4.350 -0.001 0.000 0.207 148 E C 1.246 177.918 176.600 0.119 0.000 0.986 148 E CA -0.184 56.301 56.400 0.142 0.000 1.131 148 E CB 0.919 30.735 29.700 0.193 0.000 1.098 148 E HN 0.281 nan 8.360 nan 0.000 0.459 149 A N 0.908 123.788 122.820 0.100 0.000 1.958 149 A HA -0.315 4.005 4.320 -0.001 0.000 0.221 149 A C 2.126 179.739 177.584 0.049 0.000 1.178 149 A CA 1.669 53.747 52.037 0.068 0.000 0.642 149 A CB -0.242 18.793 19.000 0.059 0.000 0.816 149 A HN 0.255 nan 8.150 nan 0.000 0.453 150 Q N -0.917 118.911 119.800 0.047 0.000 2.016 150 Q HA -0.062 4.277 4.340 -0.001 0.000 0.200 150 Q C 2.548 178.570 176.000 0.037 0.000 0.978 150 Q CA 1.406 57.229 55.803 0.034 0.000 0.833 150 Q CB -0.416 28.340 28.738 0.029 0.000 0.895 150 Q HN 0.686 nan 8.270 nan 0.000 0.427 151 A N 1.780 124.632 122.820 0.053 0.000 1.865 151 A HA -0.271 4.048 4.320 -0.001 0.000 0.217 151 A C 1.786 179.409 177.584 0.064 0.000 1.191 151 A CA 1.867 53.944 52.037 0.066 0.000 0.623 151 A CB -0.787 18.270 19.000 0.094 0.000 0.826 151 A HN 0.331 nan 8.150 nan 0.000 0.444 152 N N 0.711 119.451 118.700 0.067 0.000 2.060 152 N HA -0.187 4.552 4.740 -0.001 0.000 0.195 152 N C 1.760 177.245 175.510 -0.042 0.000 1.028 152 N CA 1.831 54.881 53.050 -0.000 0.000 0.861 152 N CB -0.776 37.700 38.487 -0.019 0.000 1.029 152 N HN 0.507 nan 8.380 nan 0.000 0.428 153 A N 0.855 123.666 122.820 -0.014 0.000 2.070 153 A HA -0.108 4.212 4.320 -0.001 0.000 0.220 153 A C 1.571 179.146 177.584 -0.016 0.000 1.159 153 A CA 1.296 53.322 52.037 -0.019 0.000 0.656 153 A CB -0.044 18.953 19.000 -0.004 0.000 0.800 153 A HN 0.183 nan 8.150 nan 0.000 0.453 154 K N -1.178 119.220 120.400 -0.003 0.000 2.358 154 K HA 0.148 4.468 4.320 -0.001 0.000 0.200 154 K C 0.142 176.745 176.600 0.004 0.000 1.030 154 K CA -0.154 56.134 56.287 0.002 0.000 1.097 154 K CB -1.104 31.403 32.500 0.012 0.000 0.862 154 K HN 0.350 nan 8.250 nan 0.000 0.534 155 C N 5.310 124.608 119.300 -0.003 0.000 2.651 155 C HA 0.126 4.586 4.460 -0.001 0.000 0.410 155 C C -0.738 174.242 174.990 -0.018 0.000 1.372 155 C CA -1.515 57.508 59.018 0.008 0.000 1.707 155 C CB 0.342 28.097 27.740 0.024 0.000 2.501 155 C HN 0.292 nan 8.230 nan 0.000 0.598 156 P HA -0.092 nan 4.420 nan 0.000 0.220 156 P C 1.526 178.805 177.300 -0.036 0.000 1.148 156 P CA 1.357 64.445 63.100 -0.019 0.000 0.803 156 P CB 0.084 31.774 31.700 -0.016 0.000 0.782 157 V N -0.186 119.699 119.914 -0.050 0.000 2.346 157 V HA -0.150 3.970 4.120 -0.001 0.000 0.244 157 V C 2.595 178.663 176.094 -0.042 0.000 1.037 157 V CA 1.171 63.419 62.300 -0.087 0.000 1.029 157 V CB -1.172 30.550 31.823 -0.169 0.000 0.663 157 V HN -0.006 nan 8.190 nan 0.000 0.454 158 L N 0.755 121.931 121.223 -0.079 0.000 2.131 158 L HA -0.095 4.244 4.340 -0.001 0.000 0.210 158 L C 2.046 178.880 176.870 -0.060 0.000 1.092 158 L CA 1.728 56.484 54.840 -0.139 0.000 0.759 158 L CB -0.945 40.872 42.059 -0.403 0.000 0.903 158 L HN 0.347 nan 8.230 nan 0.000 0.435 159 N N -0.932 117.741 118.700 -0.045 0.000 2.512 159 N HA -0.039 4.700 4.740 -0.001 0.000 0.183 159 N C 1.718 177.229 175.510 0.001 0.000 1.073 159 N CA 0.624 53.660 53.050 -0.023 0.000 0.911 159 N CB 0.020 38.493 38.487 -0.022 0.000 0.964 159 N HN 0.384 nan 8.380 nan 0.000 0.447 160 L N 0.481 121.715 121.223 0.017 0.000 2.313 160 L HA 0.129 4.469 4.340 -0.001 0.000 0.214 160 L C 0.619 177.526 176.870 0.062 0.000 1.119 160 L CA 0.294 55.159 54.840 0.040 0.000 0.809 160 L CB -0.026 42.060 42.059 0.046 0.000 0.933 160 L HN -0.000 nan 8.230 nan 0.000 0.449 161 I N 0.922 121.533 120.570 0.069 0.000 2.471 161 I HA -0.093 4.077 4.170 -0.001 0.000 0.294 161 I C 1.545 177.675 176.117 0.022 0.000 1.123 161 I CA 0.193 61.528 61.300 0.058 0.000 1.336 161 I CB 0.539 38.571 38.000 0.054 0.000 1.430 161 I HN 0.246 nan 8.210 nan 0.000 0.533 162 E N 4.763 124.976 120.200 0.022 0.000 2.108 162 E HA -0.225 4.124 4.350 -0.001 0.000 0.203 162 E C 0.398 176.999 176.600 0.001 0.000 1.022 162 E CA 1.306 57.712 56.400 0.011 0.000 0.823 162 E CB 0.314 30.021 29.700 0.012 0.000 0.744 162 E HN 0.545 nan 8.360 nan 0.000 0.456 163 Q N -0.213 119.585 119.800 -0.004 0.000 2.303 163 Q HA 0.139 4.479 4.340 -0.001 0.000 0.257 163 Q C -1.944 174.046 176.000 -0.017 0.000 0.941 163 Q CA -1.941 53.856 55.803 -0.011 0.000 0.931 163 Q CB 1.392 30.122 28.738 -0.014 0.000 1.215 163 Q HN 0.125 nan 8.270 nan 0.000 0.437 164 P HA -0.210 nan 4.420 nan 0.000 0.216 164 P C 0.808 178.093 177.300 -0.025 0.000 1.153 164 P CA 1.464 64.551 63.100 -0.021 0.000 0.858 164 P CB 0.479 32.168 31.700 -0.017 0.000 0.789 165 Q N -0.752 119.034 119.800 -0.023 0.000 2.181 165 Q HA -0.129 4.211 4.340 -0.001 0.000 0.205 165 Q C 2.192 178.171 176.000 -0.034 0.000 0.980 165 Q CA 1.371 57.159 55.803 -0.025 0.000 0.862 165 Q CB -0.599 28.124 28.738 -0.024 0.000 0.905 165 Q HN 0.289 nan 8.270 nan 0.000 0.429 166 R N 0.137 120.614 120.500 -0.039 0.000 2.148 166 R HA 0.019 4.358 4.340 -0.001 0.000 0.223 166 R C 2.133 178.399 176.300 -0.058 0.000 1.088 166 R CA 0.828 56.895 56.100 -0.055 0.000 0.985 166 R CB -0.103 30.162 30.300 -0.059 0.000 0.880 166 R HN 0.258 nan 8.270 nan 0.000 0.451 167 R N 1.046 121.518 120.500 -0.046 0.000 2.091 167 R HA -0.153 4.186 4.340 -0.001 0.000 0.238 167 R C 1.988 178.264 176.300 -0.040 0.000 1.136 167 R CA 1.588 57.656 56.100 -0.053 0.000 0.959 167 R CB -0.229 30.029 30.300 -0.068 0.000 0.856 167 R HN 0.377 nan 8.270 nan 0.000 0.437 168 E N 0.093 120.277 120.200 -0.026 0.000 2.209 168 E HA -0.182 4.167 4.350 -0.001 0.000 0.196 168 E C 1.953 178.564 176.600 0.019 0.000 0.993 168 E CA 1.676 58.075 56.400 -0.001 0.000 0.819 168 E CB -0.255 29.442 29.700 -0.004 0.000 0.745 168 E HN 0.501 nan 8.360 nan 0.000 0.477 169 T N -0.422 114.126 114.554 -0.009 0.000 2.929 169 T HA -0.105 4.245 4.350 -0.001 0.000 0.271 169 T C 1.720 176.475 174.700 0.092 0.000 1.085 169 T CA 0.744 62.831 62.100 -0.021 0.000 1.125 169 T CB -0.180 68.625 68.868 -0.104 0.000 0.874 169 T HN 0.120 nan 8.240 nan 0.000 0.494 170 L N -0.094 121.216 121.223 0.146 0.000 2.591 170 L HA 0.431 4.771 4.340 -0.001 0.000 0.228 170 L C 0.353 177.419 176.870 0.326 0.000 1.133 170 L CA -0.012 55.016 54.840 0.313 0.000 0.880 170 L CB -0.131 42.059 42.059 0.218 0.000 1.033 170 L HN 0.287 nan 8.230 nan 0.000 0.450 171 I N 0.702 121.419 120.570 0.245 0.000 2.312 171 I HA 0.274 4.444 4.170 -0.001 0.000 0.290 171 I C 0.589 176.864 176.117 0.264 0.000 1.008 171 I CA -0.273 61.147 61.300 0.199 0.000 1.226 171 I CB 1.471 39.543 38.000 0.121 0.000 1.371 171 I HN -0.068 nan 8.210 nan 0.000 0.468 172 A N 5.278 128.236 122.820 0.231 0.000 2.409 172 A HA 0.610 4.930 4.320 -0.001 0.000 0.262 172 A C 0.375 178.180 177.584 0.368 0.000 1.113 172 A CA -0.525 51.703 52.037 0.318 0.000 0.790 172 A CB 0.187 19.304 19.000 0.196 0.000 1.046 172 A HN 0.719 nan 8.150 nan 0.000 0.496 173 K N 2.902 123.489 120.400 0.311 0.000 2.284 173 K HA 0.403 4.722 4.320 -0.001 0.000 0.287 173 K C 0.270 176.996 176.600 0.210 0.000 1.081 173 K CA -0.357 56.070 56.287 0.233 0.000 0.910 173 K CB 0.202 32.780 32.500 0.130 0.000 1.088 173 K HN 0.948 nan 8.250 nan 0.000 0.478 174 R N 1.182 121.769 120.500 0.146 0.000 2.643 174 R HA 0.441 4.781 4.340 -0.001 0.000 0.270 174 R C 0.317 176.509 176.300 -0.181 0.000 1.061 174 R CA 0.787 56.713 56.100 -0.289 0.000 1.107 174 R CB -0.033 30.098 30.300 -0.282 0.000 0.999 174 R HN 1.099 nan 8.270 nan 0.000 0.460 175 C N 0.417 119.565 119.300 -0.253 0.000 3.263 175 C HA 0.635 5.094 4.460 -0.001 0.000 0.369 175 C C -1.420 173.484 174.990 -0.144 0.000 1.634 175 C CA -0.898 58.038 59.018 -0.136 0.000 1.143 175 C CB 1.023 28.721 27.740 -0.070 0.000 1.910 175 C HN 0.967 nan 8.230 nan 0.000 0.425 176 E N -0.213 119.937 120.200 -0.083 0.000 2.314 176 E HA 0.740 5.090 4.350 -0.001 0.000 0.272 176 E C -1.878 174.703 176.600 -0.032 0.000 0.884 176 E CA -0.486 55.878 56.400 -0.060 0.000 0.753 176 E CB 2.370 32.041 29.700 -0.049 0.000 1.213 176 E HN 0.743 nan 8.360 nan 0.000 0.432 177 V N 4.524 124.429 119.914 -0.016 0.000 2.483 177 V HA 0.238 4.358 4.120 -0.001 0.000 0.297 177 V C -0.665 175.436 176.094 0.012 0.000 1.027 177 V CA -0.591 61.709 62.300 -0.000 0.000 0.855 177 V CB 1.786 33.612 31.823 0.006 0.000 0.995 177 V HN 0.966 nan 8.190 nan 0.000 0.424 178 D N 4.287 124.693 120.400 0.010 0.000 2.708 178 D HA -0.198 4.441 4.640 -0.001 0.000 0.236 178 D C 1.263 177.568 176.300 0.008 0.000 1.146 178 D CA 1.397 55.404 54.000 0.013 0.000 0.662 178 D CB -0.716 40.098 40.800 0.023 0.000 1.059 178 D HN 1.442 nan 8.370 nan 0.000 0.428 179 G N 0.351 109.151 108.800 0.000 0.000 2.203 179 G HA2 -0.367 3.593 3.960 -0.001 0.000 0.263 179 G HA3 -0.367 3.593 3.960 -0.001 0.000 0.263 179 G C 0.232 175.131 174.900 -0.002 0.000 1.012 179 G CA 1.112 46.209 45.100 -0.005 0.000 0.749 179 G HN 0.616 nan 8.290 nan 0.000 0.512 180 K N 0.321 120.724 120.400 0.005 0.000 2.207 180 K HA 0.582 4.901 4.320 -0.001 0.000 0.255 180 K C 0.344 176.941 176.600 -0.005 0.000 0.941 180 K CA -0.461 55.836 56.287 0.016 0.000 0.825 180 K CB 0.939 33.469 32.500 0.050 0.000 1.119 180 K HN 0.012 nan 8.250 nan 0.000 0.430 181 T N 2.090 116.638 114.554 -0.010 0.000 2.817 181 T HA 0.346 4.696 4.350 -0.001 0.000 0.295 181 T C -0.397 174.277 174.700 -0.044 0.000 0.958 181 T CA -0.273 61.785 62.100 -0.070 0.000 1.157 181 T CB 0.819 69.652 68.868 -0.058 0.000 0.898 181 T HN 0.603 nan 8.240 nan 0.000 0.536 182 A N 3.346 126.092 122.820 -0.125 0.000 2.454 182 A HA 0.785 5.104 4.320 -0.001 0.000 0.302 182 A C -1.651 175.855 177.584 -0.130 0.000 1.079 182 A CA -0.890 51.127 52.037 -0.033 0.000 0.731 182 A CB 1.265 20.254 19.000 -0.018 0.000 1.299 182 A HN 0.749 nan 8.150 nan 0.000 0.413 183 Y N 0.119 120.471 120.300 0.087 0.000 2.425 183 Y HA 0.640 5.190 4.550 -0.001 0.000 0.344 183 Y C 0.336 176.281 175.900 0.075 0.000 0.969 183 Y CA -0.509 57.671 58.100 0.134 0.000 1.052 183 Y CB 1.976 40.594 38.460 0.264 0.000 1.215 183 Y HN 0.803 nan 8.280 nan 0.000 0.451 184 R N 3.407 124.037 120.500 0.217 0.000 2.338 184 R HA 0.585 4.925 4.340 -0.001 0.000 0.317 184 R C -2.085 174.343 176.300 0.213 0.000 0.968 184 R CA -0.459 55.700 56.100 0.097 0.000 0.849 184 R CB 0.655 30.969 30.300 0.024 0.000 1.128 184 R HN 0.679 nan 8.270 nan 0.000 0.448 185 F N 4.657 124.602 119.950 -0.008 0.000 2.610 185 F HA 0.361 4.887 4.527 -0.001 0.000 0.355 185 F C -1.304 174.587 175.800 0.151 0.000 1.140 185 F CA -0.858 57.208 58.000 0.109 0.000 1.037 185 F CB 1.131 40.245 39.000 0.189 0.000 1.287 185 F HN 0.557 nan 8.300 nan 0.000 0.457 186 D N 6.358 126.583 120.400 -0.293 0.000 2.210 186 D HA 0.414 5.054 4.640 -0.001 0.000 0.249 186 D C -0.074 175.987 176.300 -0.398 0.000 1.078 186 D CA 0.192 54.088 54.000 -0.173 0.000 0.875 186 D CB 2.254 43.080 40.800 0.043 0.000 1.175 186 D HN 0.429 nan 8.370 nan 0.000 0.440 187 I N 1.992 122.495 120.570 -0.111 0.000 2.404 187 I HA 0.316 4.486 4.170 -0.001 0.000 0.293 187 I C 0.312 176.498 176.117 0.114 0.000 0.992 187 I CA -0.706 60.551 61.300 -0.071 0.000 1.149 187 I CB 1.318 39.391 38.000 0.122 0.000 1.315 187 I HN -0.020 nan 8.210 nan 0.000 0.446 188 R N 6.378 126.925 120.500 0.079 0.000 2.312 188 R HA 0.430 4.769 4.340 -0.001 0.000 0.310 188 R C 0.723 177.136 176.300 0.189 0.000 1.064 188 R CA -0.469 55.712 56.100 0.136 0.000 0.983 188 R CB 1.279 31.598 30.300 0.031 0.000 1.139 188 R HN 0.677 nan 8.270 nan 0.000 0.536 189 I N 0.719 121.439 120.570 0.251 0.000 2.194 189 I HA -0.293 3.877 4.170 -0.001 0.000 0.246 189 I C 1.086 177.343 176.117 0.233 0.000 1.093 189 I CA 1.663 63.133 61.300 0.283 0.000 1.355 189 I CB 0.036 38.105 38.000 0.114 0.000 1.046 189 I HN 0.542 nan 8.210 nan 0.000 0.413 190 Q N -0.597 119.283 119.800 0.132 0.000 2.462 190 Q HA 0.473 4.813 4.340 -0.001 0.000 0.285 190 Q C -0.397 175.624 176.000 0.036 0.000 1.035 190 Q CA 0.052 55.901 55.803 0.077 0.000 0.799 190 Q CB 2.347 31.112 28.738 0.046 0.000 1.452 190 Q HN 0.322 nan 8.270 nan 0.000 0.404 191 G N 1.931 110.740 108.800 0.015 0.000 2.615 191 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.218 191 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.218 191 G C -0.733 174.153 174.900 -0.024 0.000 1.339 191 G CA -0.077 45.017 45.100 -0.011 0.000 0.884 191 G HN 0.851 nan 8.290 nan 0.000 0.559 192 E N 0.979 121.156 120.200 -0.039 0.000 2.694 192 E HA 0.361 4.710 4.350 -0.001 0.000 0.250 192 E C 1.436 178.000 176.600 -0.061 0.000 0.963 192 E CA 1.471 57.841 56.400 -0.049 0.000 0.949 192 E CB -0.545 29.120 29.700 -0.058 0.000 0.911 192 E HN 2.475 nan 8.360 nan 0.000 0.500 193 G N 3.674 112.437 108.800 -0.060 0.000 2.143 193 G HA2 -0.374 3.586 3.960 -0.001 0.000 0.248 193 G HA3 -0.374 3.586 3.960 -0.001 0.000 0.248 193 G C 0.089 174.940 174.900 -0.081 0.000 0.991 193 G CA 0.299 45.355 45.100 -0.074 0.000 0.689 193 G HN 0.713 nan 8.290 nan 0.000 0.522 194 E N 1.254 121.417 120.200 -0.062 0.000 2.694 194 E HA 0.216 4.565 4.350 -0.001 0.000 0.250 194 E C 0.718 177.226 176.600 -0.154 0.000 0.963 194 E CA 0.540 56.907 56.400 -0.054 0.000 0.949 194 E CB 0.177 29.872 29.700 -0.008 0.000 0.911 194 E HN 0.282 nan 8.360 nan 0.000 0.500 195 T N 3.273 117.672 114.554 -0.257 0.000 2.940 195 T HA 0.057 4.406 4.350 -0.001 0.000 0.309 195 T C -0.004 174.221 174.700 -0.792 0.000 1.056 195 T CA -0.624 61.163 62.100 -0.521 0.000 1.137 195 T CB 0.870 69.353 68.868 -0.643 0.000 0.976 195 T HN 0.253 nan 8.240 nan 0.000 0.547 196 V N 4.030 123.567 119.914 -0.629 0.000 2.572 196 V HA 0.289 4.408 4.120 -0.001 0.000 0.291 196 V C -0.254 175.273 176.094 -0.946 0.000 1.039 196 V CA 0.020 61.946 62.300 -0.624 0.000 1.055 196 V CB -0.263 31.276 31.823 -0.474 0.000 0.969 196 V HN 0.629 nan 8.190 nan 0.000 0.482 197 F N 4.031 123.749 119.950 -0.387 0.000 2.522 197 F HA 0.730 5.257 4.527 -0.000 0.000 0.324 197 F C -0.228 175.385 175.800 -0.312 0.000 1.077 197 F CA -0.792 57.025 58.000 -0.305 0.000 0.944 197 F CB 1.517 40.440 39.000 -0.129 0.000 1.175 197 F HN 0.245 nan 8.300 nan 0.000 0.468 198 F N 0.425 120.576 119.950 0.334 0.000 2.541 198 F HA 0.504 5.031 4.527 -0.001 0.000 0.331 198 F C -0.312 175.575 175.800 0.147 0.000 1.057 198 F CA -1.047 57.107 58.000 0.256 0.000 0.975 198 F CB 1.365 40.581 39.000 0.360 0.000 1.246 198 F HN 0.280 nan 8.300 nan 0.000 0.484 199 D N 0.550 121.143 120.400 0.321 0.000 2.738 199 D HA 0.638 5.277 4.640 -0.001 0.000 0.237 199 D C -1.218 175.119 176.300 0.062 0.000 1.123 199 D CA -0.184 53.827 54.000 0.019 0.000 0.856 199 D CB 1.479 42.302 40.800 0.038 0.000 1.552 199 D HN 0.286 nan 8.370 nan 0.000 0.480 200 F N 0.000 119.955 119.950 0.008 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.974 58.000 -0.043 0.000 1.383 200 F CB 0.000 38.937 39.000 -0.106 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574