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 1tnf_1_B DATA FIRST_RESID 6 DATA SEQUENCE RTPSDKPVAH VVANPQAEGQ LQWLNRRANA LLANGVELRD NQLVVPSEGL DATA SEQUENCE YLIYSQVLFK GQGcPSTHVL LTHTISRIAV SYQTKVNLLS AIKSPcQRET DATA SEQUENCE PEGAEAKPWY EPIYLGGVFQ LEKGDRLSAE INRPDYLLFA ESGQVYFGII DATA SEQUENCE AL 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.298 176.300 -0.003 0.000 0.893 6 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 6 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 7 T N 3.601 118.154 114.554 -0.003 0.000 3.416 7 T HA 0.276 4.626 4.350 0.000 0.000 0.245 7 T C -1.155 173.542 174.700 -0.004 0.000 1.081 7 T CA -0.364 61.733 62.100 -0.004 0.000 1.190 7 T CB 0.736 69.601 68.868 -0.005 0.000 1.068 7 T HN 0.702 nan 8.240 nan 0.000 0.580 8 P HA 0.049 nan 4.420 nan 0.000 0.205 8 P C 0.146 177.444 177.300 -0.003 0.000 1.181 8 P CA 0.585 63.684 63.100 -0.002 0.000 0.933 8 P CB 0.289 31.989 31.700 -0.000 0.000 0.775 9 S N -3.149 112.550 115.700 -0.002 0.000 2.751 9 S HA 0.131 4.601 4.470 0.000 0.000 0.289 9 S C -2.056 172.542 174.600 -0.002 0.000 0.965 9 S CA -0.688 57.509 58.200 -0.004 0.000 0.855 9 S CB 0.118 63.315 63.200 -0.004 0.000 1.068 9 S HN 0.162 nan 8.310 nan 0.000 0.462 10 D N 2.789 123.186 120.400 -0.005 0.000 2.973 10 D HA 0.321 4.962 4.640 0.000 0.000 0.263 10 D C -0.664 175.633 176.300 -0.007 0.000 1.266 10 D CA -0.056 53.942 54.000 -0.003 0.000 0.975 10 D CB 0.037 40.835 40.800 -0.004 0.000 1.032 10 D HN 0.279 nan 8.370 nan 0.000 0.510 11 K N 1.897 122.295 120.400 -0.003 0.000 2.292 11 K HA 0.375 4.695 4.320 0.000 0.000 0.257 11 K C -2.602 174.009 176.600 0.018 0.000 0.940 11 K CA -2.023 54.261 56.287 -0.006 0.000 0.811 11 K CB 2.209 34.705 32.500 -0.008 0.000 1.120 11 K HN 0.087 nan 8.250 nan 0.000 0.428 12 P HA -0.034 nan 4.420 nan 0.000 0.260 12 P C -0.582 176.781 177.300 0.105 0.000 1.185 12 P CA 0.086 63.244 63.100 0.097 0.000 0.763 12 P CB 0.554 32.384 31.700 0.217 0.000 0.776 13 V N 2.685 122.639 119.914 0.066 0.000 3.012 13 V HA 0.840 4.961 4.120 0.000 0.000 0.307 13 V C -1.465 174.639 176.094 0.017 0.000 1.166 13 V CA -0.742 61.594 62.300 0.061 0.000 0.974 13 V CB 2.333 34.187 31.823 0.051 0.000 1.040 13 V HN 0.692 nan 8.190 nan 0.000 0.428 14 A N 3.489 126.308 122.820 -0.002 0.000 2.594 14 A HA 0.853 5.174 4.320 0.000 0.000 0.295 14 A C -1.584 176.003 177.584 0.003 0.000 1.071 14 A CA -0.364 51.636 52.037 -0.062 0.000 0.685 14 A CB 1.767 20.636 19.000 -0.219 0.000 1.285 14 A HN 1.502 nan 8.150 nan 0.000 0.405 15 H N 0.553 119.554 119.070 -0.116 0.000 2.661 15 H HA 0.445 5.001 4.556 0.000 0.000 0.243 15 H C -0.983 174.310 175.328 -0.059 0.000 1.410 15 H CA -0.120 55.880 56.048 -0.079 0.000 1.509 15 H CB 0.667 30.440 29.762 0.018 0.000 1.761 15 H HN 0.880 nan 8.280 nan 0.000 0.576 16 V N 1.532 121.231 119.914 -0.359 0.000 2.546 16 V HA 0.579 4.699 4.120 0.000 0.000 0.284 16 V C 0.158 176.181 176.094 -0.119 0.000 1.050 16 V CA -0.658 61.519 62.300 -0.205 0.000 0.981 16 V CB 1.305 33.061 31.823 -0.113 0.000 0.990 16 V HN 0.318 nan 8.190 nan 0.000 0.474 17 V N 3.969 123.938 119.914 0.091 0.000 2.837 17 V HA 0.798 4.918 4.120 0.000 0.000 0.310 17 V C 0.856 177.165 176.094 0.358 0.000 1.059 17 V CA 0.129 62.568 62.300 0.231 0.000 1.004 17 V CB 1.824 33.711 31.823 0.107 0.000 1.045 17 V HN 1.403 nan 8.190 nan 0.000 0.465 18 A N 3.600 126.511 122.820 0.153 0.000 2.316 18 A HA 0.384 4.704 4.320 0.000 0.000 0.284 18 A C 0.158 177.470 177.584 -0.454 0.000 1.115 18 A CA -0.390 51.474 52.037 -0.289 0.000 0.812 18 A CB -0.027 18.637 19.000 -0.560 0.000 1.064 18 A HN 0.919 nan 8.150 nan 0.000 0.489 19 N N 1.938 120.354 118.700 -0.473 0.000 2.497 19 N HA 0.195 4.936 4.740 0.000 0.000 0.271 19 N C -1.837 173.231 175.510 -0.736 0.000 1.142 19 N CA -1.535 51.260 53.050 -0.425 0.000 0.965 19 N CB 1.079 39.415 38.487 -0.251 0.000 1.077 19 N HN 0.250 nan 8.380 nan 0.000 0.462 20 P HA -0.044 nan 4.420 nan 0.000 0.218 20 P C 0.181 177.435 177.300 -0.077 0.000 1.152 20 P CA 0.921 63.804 63.100 -0.361 0.000 0.826 20 P CB 0.282 31.917 31.700 -0.108 0.000 0.790 21 Q N -0.376 119.375 119.800 -0.083 0.000 2.362 21 Q HA 0.243 4.583 4.340 0.000 0.000 0.215 21 Q C -0.001 175.988 176.000 -0.019 0.000 0.944 21 Q CA 0.030 55.819 55.803 -0.024 0.000 0.964 21 Q CB -1.028 27.692 28.738 -0.030 0.000 0.998 21 Q HN 0.106 nan 8.270 nan 0.000 0.488 22 A N 0.870 123.685 122.820 -0.009 0.000 2.311 22 A HA 0.521 4.842 4.320 0.000 0.000 0.306 22 A C -0.552 177.064 177.584 0.054 0.000 1.189 22 A CA -1.025 51.009 52.037 -0.004 0.000 0.791 22 A CB 0.547 19.510 19.000 -0.063 0.000 1.172 22 A HN 0.305 nan 8.150 nan 0.000 0.481 23 E N 1.821 122.034 120.200 0.022 0.000 2.398 23 E HA 0.405 4.755 4.350 0.000 0.000 0.263 23 E C 0.853 177.453 176.600 0.000 0.000 1.046 23 E CA 0.082 56.490 56.400 0.013 0.000 0.908 23 E CB 0.101 29.796 29.700 -0.009 0.000 0.963 23 E HN 1.148 nan 8.360 nan 0.000 0.431 24 G N 2.915 111.707 108.800 -0.014 0.000 2.020 24 G HA2 -0.189 3.772 3.960 0.000 0.000 0.237 24 G HA3 -0.189 3.772 3.960 0.000 0.000 0.237 24 G C -0.390 174.492 174.900 -0.030 0.000 0.652 24 G CA 1.332 46.413 45.100 -0.031 0.000 1.014 24 G HN 0.714 nan 8.290 nan 0.000 0.383 25 Q N -0.927 118.855 119.800 -0.029 0.000 2.702 25 Q HA 0.533 4.873 4.340 0.000 0.000 0.289 25 Q C -1.930 174.015 176.000 -0.092 0.000 0.923 25 Q CA -1.362 54.405 55.803 -0.059 0.000 0.787 25 Q CB 1.147 29.848 28.738 -0.061 0.000 1.476 25 Q HN 0.484 nan 8.270 nan 0.000 0.402 26 L N 1.933 123.049 121.223 -0.178 0.000 2.301 26 L HA 0.470 4.810 4.340 0.000 0.000 0.278 26 L C -1.217 175.387 176.870 -0.443 0.000 1.022 26 L CA 0.032 54.649 54.840 -0.371 0.000 0.854 26 L CB 1.341 43.148 42.059 -0.419 0.000 1.226 26 L HN 0.750 nan 8.230 nan 0.000 0.429 27 Q N 3.916 123.463 119.800 -0.423 0.000 2.307 27 Q HA 0.439 4.779 4.340 0.000 0.000 0.262 27 Q C -1.721 174.084 176.000 -0.325 0.000 0.961 27 Q CA 0.031 55.669 55.803 -0.274 0.000 0.882 27 Q CB 1.043 29.676 28.738 -0.175 0.000 1.264 27 Q HN 0.648 nan 8.270 nan 0.000 0.446 28 W N 4.030 125.306 121.300 -0.039 0.000 2.449 28 W HA 0.680 5.340 4.660 -0.000 0.000 0.331 28 W C -0.912 175.584 176.519 -0.038 0.000 1.119 28 W CA -0.843 56.486 57.345 -0.026 0.000 1.240 28 W CB 1.188 30.677 29.460 0.048 0.000 1.251 28 W HN 0.474 nan 8.180 nan 0.000 0.576 29 L N 3.050 124.432 121.223 0.266 0.000 2.588 29 L HA 0.220 4.560 4.340 0.000 0.000 0.263 29 L C -0.396 176.522 176.870 0.080 0.000 0.935 29 L CA -0.298 54.609 54.840 0.111 0.000 0.891 29 L CB 1.344 43.429 42.059 0.044 0.000 1.318 29 L HN 0.667 nan 8.230 nan 0.000 0.409 30 N N 1.693 120.421 118.700 0.046 0.000 2.776 30 N HA 0.681 5.421 4.740 0.000 0.000 0.319 30 N C -0.146 175.379 175.510 0.026 0.000 1.316 30 N CA -0.690 52.377 53.050 0.029 0.000 0.890 30 N CB 0.617 39.112 38.487 0.013 0.000 1.165 30 N HN 0.480 nan 8.380 nan 0.000 0.596 31 R N -1.301 119.212 120.500 0.022 0.000 3.418 31 R HA -0.116 4.224 4.340 0.000 0.000 0.274 31 R C -1.341 174.970 176.300 0.017 0.000 1.108 31 R CA 0.524 56.634 56.100 0.017 0.000 0.741 31 R CB -1.483 28.825 30.300 0.012 0.000 1.223 31 R HN 0.642 nan 8.270 nan 0.000 0.434 32 R N -1.540 118.975 120.500 0.025 0.000 2.799 32 R HA 0.602 4.942 4.340 0.000 0.000 0.270 32 R C 0.551 176.873 176.300 0.037 0.000 1.010 32 R CA -0.146 55.971 56.100 0.029 0.000 0.916 32 R CB 1.128 31.448 30.300 0.035 0.000 1.228 32 R HN 0.077 nan 8.270 nan 0.000 0.469 33 A N 0.770 123.612 122.820 0.037 0.000 2.125 33 A HA -0.056 4.265 4.320 0.000 0.000 0.219 33 A C 0.666 178.279 177.584 0.047 0.000 1.156 33 A CA 1.315 53.374 52.037 0.037 0.000 0.671 33 A CB -0.121 18.899 19.000 0.033 0.000 0.794 33 A HN 0.584 nan 8.150 nan 0.000 0.459 34 N N -0.975 117.769 118.700 0.073 0.000 2.595 34 N HA 0.331 5.072 4.740 0.000 0.000 0.291 34 N C -0.985 174.628 175.510 0.172 0.000 1.706 34 N CA 0.421 53.522 53.050 0.086 0.000 0.867 34 N CB 1.116 39.646 38.487 0.071 0.000 1.414 34 N HN 0.303 nan 8.380 nan 0.000 0.492 35 A N 1.232 124.134 122.820 0.138 0.000 2.335 35 A HA 0.705 5.025 4.320 0.000 0.000 0.304 35 A C -0.345 177.295 177.584 0.093 0.000 1.118 35 A CA -0.372 51.757 52.037 0.153 0.000 0.757 35 A CB 1.023 20.073 19.000 0.082 0.000 1.188 35 A HN 0.189 nan 8.150 nan 0.000 0.460 36 L N 1.245 122.528 121.223 0.101 0.000 2.376 36 L HA 0.811 5.151 4.340 0.000 0.000 0.267 36 L C -0.800 176.085 176.870 0.025 0.000 1.035 36 L CA -1.014 53.858 54.840 0.054 0.000 0.800 36 L CB 1.512 43.602 42.059 0.053 0.000 1.290 36 L HN 0.597 nan 8.230 nan 0.000 0.462 37 L N 1.121 122.350 121.223 0.009 0.000 4.000 37 L HA 0.538 4.878 4.340 0.000 0.000 0.243 37 L C -1.205 175.664 176.870 -0.002 0.000 1.026 37 L CA 0.292 55.125 54.840 -0.013 0.000 1.377 37 L CB 0.857 42.904 42.059 -0.019 0.000 1.954 37 L HN 0.711 nan 8.230 nan 0.000 0.710 38 A N 2.561 125.382 122.820 0.002 0.000 2.569 38 A HA 0.776 5.096 4.320 0.000 0.000 0.290 38 A C -0.071 177.520 177.584 0.012 0.000 1.136 38 A CA -0.284 51.758 52.037 0.007 0.000 0.710 38 A CB 1.316 20.322 19.000 0.011 0.000 1.303 38 A HN 0.649 nan 8.150 nan 0.000 0.413 39 N N -0.111 118.596 118.700 0.012 0.000 2.714 39 N HA -0.236 4.504 4.740 0.000 0.000 0.253 39 N C 0.965 176.488 175.510 0.022 0.000 1.024 39 N CA 1.523 54.583 53.050 0.017 0.000 0.726 39 N CB -1.034 37.465 38.487 0.022 0.000 0.908 39 N HN 2.244 nan 8.380 nan 0.000 0.542 40 G N -1.532 107.275 108.800 0.013 0.000 2.189 40 G HA2 -0.358 3.602 3.960 0.000 0.000 0.267 40 G HA3 -0.358 3.602 3.960 0.000 0.000 0.267 40 G C 0.387 175.290 174.900 0.004 0.000 0.975 40 G CA 0.799 45.905 45.100 0.010 0.000 0.644 40 G HN 1.171 nan 8.290 nan 0.000 0.537 41 V N -0.844 119.069 119.914 -0.001 0.000 2.881 41 V HA 0.763 4.883 4.120 0.000 0.000 0.303 41 V C -0.002 176.068 176.094 -0.040 0.000 1.070 41 V CA 0.228 62.508 62.300 -0.033 0.000 1.074 41 V CB 1.671 33.456 31.823 -0.063 0.000 1.012 41 V HN 0.949 nan 8.190 nan 0.000 0.482 42 E N 4.555 124.724 120.200 -0.053 0.000 2.321 42 E HA 0.477 4.827 4.350 0.000 0.000 0.278 42 E C -1.183 175.387 176.600 -0.050 0.000 0.902 42 E CA -1.070 55.306 56.400 -0.040 0.000 0.758 42 E CB 1.997 31.684 29.700 -0.021 0.000 1.213 42 E HN 0.905 nan 8.360 nan 0.000 0.426 43 L N 3.050 124.249 121.223 -0.040 0.000 2.342 43 L HA 0.387 4.727 4.340 0.000 0.000 0.285 43 L C 0.420 177.294 176.870 0.006 0.000 1.095 43 L CA -0.040 54.788 54.840 -0.021 0.000 0.843 43 L CB 0.501 42.555 42.059 -0.008 0.000 1.201 43 L HN 0.617 nan 8.230 nan 0.000 0.445 44 R N 2.116 122.622 120.500 0.009 0.000 1.855 44 R HA 0.222 4.562 4.340 0.000 0.000 0.168 44 R C -0.164 176.154 176.300 0.029 0.000 1.791 44 R CA 0.525 56.633 56.100 0.014 0.000 1.428 44 R CB 0.035 30.337 30.300 0.005 0.000 1.037 44 R HN 0.711 nan 8.270 nan 0.000 0.483 45 D N 1.671 122.090 120.400 0.032 0.000 3.057 45 D HA 0.105 4.745 4.640 0.000 0.000 0.246 45 D C -0.135 176.201 176.300 0.061 0.000 1.238 45 D CA 0.028 54.050 54.000 0.036 0.000 0.949 45 D CB -0.387 40.427 40.800 0.023 0.000 1.086 45 D HN 0.258 nan 8.370 nan 0.000 0.487 46 N N 0.545 119.299 118.700 0.089 0.000 2.925 46 N HA -0.205 4.535 4.740 0.000 0.000 0.244 46 N C -0.581 175.071 175.510 0.237 0.000 1.000 46 N CA 0.935 54.086 53.050 0.167 0.000 0.895 46 N CB -0.628 37.942 38.487 0.139 0.000 1.119 46 N HN 0.382 nan 8.380 nan 0.000 0.569 47 Q N -0.314 119.573 119.800 0.144 0.000 2.378 47 Q HA 0.666 5.006 4.340 0.000 0.000 0.276 47 Q C -0.428 175.598 176.000 0.043 0.000 1.083 47 Q CA -0.869 55.015 55.803 0.135 0.000 0.856 47 Q CB 1.638 30.423 28.738 0.078 0.000 1.383 47 Q HN 0.180 nan 8.270 nan 0.000 0.458 48 L N 1.397 122.606 121.223 -0.023 0.000 2.287 48 L HA 0.428 4.769 4.340 0.000 0.000 0.287 48 L C -0.934 175.856 176.870 -0.133 0.000 1.022 48 L CA -0.897 53.848 54.840 -0.158 0.000 0.814 48 L CB 1.488 43.315 42.059 -0.386 0.000 1.217 48 L HN 0.311 nan 8.230 nan 0.000 0.420 49 V N 4.572 124.422 119.914 -0.106 0.000 2.406 49 V HA 0.196 4.316 4.120 0.000 0.000 0.272 49 V C 0.327 176.355 176.094 -0.109 0.000 1.043 49 V CA -0.601 61.647 62.300 -0.087 0.000 0.915 49 V CB 1.682 33.477 31.823 -0.047 0.000 0.988 49 V HN 0.382 nan 8.190 nan 0.000 0.466 50 V N 9.098 128.937 119.914 -0.126 0.000 2.432 50 V HA 0.200 4.321 4.120 0.000 0.000 0.271 50 V C -0.753 175.333 176.094 -0.012 0.000 1.046 50 V CA -0.888 61.328 62.300 -0.140 0.000 0.945 50 V CB 1.784 33.448 31.823 -0.264 0.000 0.992 50 V HN 0.806 nan 8.190 nan 0.000 0.471 51 P HA -0.034 nan 4.420 nan 0.000 0.212 51 P C 0.421 177.774 177.300 0.088 0.000 1.179 51 P CA 0.839 63.977 63.100 0.063 0.000 0.898 51 P CB 0.325 32.066 31.700 0.068 0.000 0.775 52 S N -1.536 114.251 115.700 0.146 0.000 2.689 52 S HA 0.388 4.858 4.470 0.000 0.000 0.306 52 S C -0.207 174.488 174.600 0.159 0.000 1.104 52 S CA -0.920 57.347 58.200 0.112 0.000 0.973 52 S CB 1.725 64.963 63.200 0.064 0.000 1.121 52 S HN -0.028 nan 8.310 nan 0.000 0.523 53 E N -0.229 120.031 120.200 0.099 0.000 2.360 53 E HA 0.518 4.868 4.350 0.000 0.000 0.269 53 E C 0.173 176.809 176.600 0.060 0.000 1.022 53 E CA 0.078 56.544 56.400 0.110 0.000 0.887 53 E CB 0.733 30.472 29.700 0.066 0.000 0.990 53 E HN 0.862 nan 8.360 nan 0.000 0.426 54 G N 2.041 110.881 108.800 0.067 0.000 2.489 54 G HA2 0.346 4.306 3.960 0.000 0.000 0.305 54 G HA3 0.346 4.306 3.960 0.000 0.000 0.305 54 G C -2.076 172.792 174.900 -0.053 0.000 1.311 54 G CA -0.770 44.258 45.100 -0.121 0.000 0.813 54 G HN 0.349 nan 8.290 nan 0.000 0.480 55 L N 0.190 121.322 121.223 -0.151 0.000 2.322 55 L HA 0.810 5.150 4.340 0.000 0.000 0.281 55 L C -1.443 175.412 176.870 -0.026 0.000 1.014 55 L CA -1.414 53.427 54.840 0.001 0.000 0.815 55 L CB 0.986 43.035 42.059 -0.017 0.000 1.247 55 L HN 0.521 nan 8.230 nan 0.000 0.421 56 Y N 3.985 124.338 120.300 0.087 0.000 2.425 56 Y HA 0.500 5.050 4.550 0.000 0.000 0.344 56 Y C -0.363 175.626 175.900 0.149 0.000 0.969 56 Y CA -1.054 57.105 58.100 0.098 0.000 1.052 56 Y CB 2.018 40.529 38.460 0.084 0.000 1.215 56 Y HN 0.438 nan 8.280 nan 0.000 0.451 57 L N 5.198 126.601 121.223 0.299 0.000 2.315 57 L HA 0.535 4.875 4.340 0.000 0.000 0.283 57 L C -1.127 175.960 176.870 0.361 0.000 1.089 57 L CA -0.080 54.938 54.840 0.297 0.000 0.833 57 L CB -0.336 41.866 42.059 0.238 0.000 1.170 57 L HN 0.463 nan 8.230 nan 0.000 0.442 58 I N 7.246 128.037 120.570 0.369 0.000 2.362 58 I HA 0.401 4.571 4.170 0.000 0.000 0.289 58 I C -0.659 175.651 176.117 0.322 0.000 0.994 58 I CA -0.666 60.783 61.300 0.249 0.000 1.158 58 I CB 0.853 38.949 38.000 0.159 0.000 1.315 58 I HN 0.704 nan 8.210 nan 0.000 0.451 59 Y N 3.284 123.692 120.300 0.181 0.000 2.662 59 Y HA 0.872 5.422 4.550 0.000 0.000 0.335 59 Y C -0.417 175.518 175.900 0.058 0.000 1.066 59 Y CA -1.394 56.786 58.100 0.133 0.000 1.116 59 Y CB 1.869 40.475 38.460 0.244 0.000 1.308 59 Y HN 0.423 nan 8.280 nan 0.000 0.502 60 S N 0.823 116.425 115.700 -0.163 0.000 2.583 60 S HA 0.267 4.737 4.470 0.000 0.000 0.294 60 S C -2.092 172.224 174.600 -0.472 0.000 1.121 60 S CA -0.695 57.366 58.200 -0.231 0.000 0.910 60 S CB 1.310 64.471 63.200 -0.065 0.000 1.102 60 S HN 0.915 nan 8.310 nan 0.000 0.451 61 Q N 3.078 122.420 119.800 -0.764 0.000 2.372 61 Q HA 0.770 5.110 4.340 0.000 0.000 0.273 61 Q C -1.567 174.147 176.000 -0.476 0.000 1.078 61 Q CA -0.831 54.587 55.803 -0.641 0.000 0.806 61 Q CB 1.970 30.236 28.738 -0.786 0.000 1.332 61 Q HN 0.718 nan 8.270 nan 0.000 0.435 62 V N 1.554 121.223 119.914 -0.407 0.000 2.686 62 V HA 0.624 4.744 4.120 0.000 0.000 0.306 62 V C -1.096 174.799 176.094 -0.331 0.000 1.065 62 V CA -0.905 61.121 62.300 -0.456 0.000 0.894 62 V CB 1.644 32.993 31.823 -0.790 0.000 1.004 62 V HN 0.819 nan 8.190 nan 0.000 0.424 63 L N 4.488 125.546 121.223 -0.275 0.000 2.325 63 L HA 0.726 5.067 4.340 0.000 0.000 0.278 63 L C -1.317 175.403 176.870 -0.250 0.000 1.023 63 L CA -0.473 54.308 54.840 -0.099 0.000 0.811 63 L CB 1.899 43.977 42.059 0.033 0.000 1.249 63 L HN 0.732 nan 8.230 nan 0.000 0.431 64 F N 3.841 123.834 119.950 0.073 0.000 2.556 64 F HA 0.485 5.012 4.527 0.000 0.000 0.314 64 F C -0.171 175.580 175.800 -0.081 0.000 1.106 64 F CA -0.782 57.240 58.000 0.038 0.000 0.911 64 F CB 1.919 41.009 39.000 0.150 0.000 1.190 64 F HN 0.245 nan 8.300 nan 0.000 0.448 65 K N 1.948 122.226 120.400 -0.204 0.000 2.469 65 K HA 0.909 5.230 4.320 0.000 0.000 0.254 65 K C -1.371 174.600 176.600 -1.048 0.000 0.939 65 K CA -0.726 55.068 56.287 -0.821 0.000 0.812 65 K CB 2.172 34.165 32.500 -0.845 0.000 1.301 65 K HN 0.764 nan 8.250 nan 0.000 0.433 66 G N 2.832 110.531 108.800 -1.834 0.000 2.753 66 G HA2 0.336 4.296 3.960 0.000 0.000 0.295 66 G HA3 0.336 4.296 3.960 0.000 0.000 0.295 66 G C -1.287 172.940 174.900 -1.121 0.000 1.437 66 G CA -0.732 43.635 45.100 -1.222 0.000 1.094 66 G HN 0.606 nan 8.290 nan 0.000 0.540 67 Q N 0.947 120.447 119.800 -0.501 0.000 2.260 67 Q HA 0.616 4.956 4.340 0.000 0.000 0.242 67 Q C 0.690 176.625 176.000 -0.110 0.000 0.932 67 Q CA -0.129 55.487 55.803 -0.312 0.000 0.891 67 Q CB 1.598 30.232 28.738 -0.174 0.000 1.222 67 Q HN 1.659 nan 8.270 nan 0.000 0.453 68 G N -0.049 108.752 108.800 0.001 0.000 2.967 68 G HA2 -0.261 3.699 3.960 0.000 0.000 0.684 68 G HA3 -0.261 3.699 3.960 0.000 0.000 0.684 68 G C -0.723 174.315 174.900 0.230 0.000 1.596 68 G CA -0.646 44.513 45.100 0.099 0.000 1.102 68 G HN 0.772 nan 8.290 nan 0.000 0.596 69 c N 4.387 123.094 118.600 0.179 0.000 2.258 69 c HA 0.594 5.164 4.570 0.000 0.000 0.321 69 c C -1.176 172.974 174.090 0.101 0.000 1.168 69 c CA -0.988 55.430 56.329 0.148 0.000 1.531 69 c CB 0.638 43.186 42.510 0.062 0.000 2.095 69 c HN 0.740 nan 8.230 nan 0.000 0.449 70 P HA 0.150 nan 4.420 nan 0.000 0.274 70 P C 0.085 177.428 177.300 0.072 0.000 1.260 70 P CA 0.011 63.170 63.100 0.099 0.000 0.793 70 P CB 0.514 32.295 31.700 0.135 0.000 1.048 71 S N -0.650 115.086 115.700 0.060 0.000 2.617 71 S HA 0.278 4.748 4.470 0.000 0.000 0.259 71 S C 0.425 175.063 174.600 0.064 0.000 1.301 71 S CA 0.651 58.881 58.200 0.050 0.000 0.984 71 S CB -0.775 62.444 63.200 0.032 0.000 0.954 71 S HN 0.681 nan 8.310 nan 0.000 0.572 72 T N 1.436 116.020 114.554 0.050 0.000 13.920 72 T HA -0.319 4.031 4.350 0.000 0.000 0.417 72 T C -0.507 174.284 174.700 0.152 0.000 1.442 72 T CA 1.853 63.981 62.100 0.046 0.000 2.330 72 T CB -1.367 67.521 68.868 0.032 0.000 2.759 72 T HN 0.881 nan 8.240 nan 0.000 0.364 73 H N 0.106 119.159 119.070 -0.028 0.000 3.018 73 H HA 0.580 5.136 4.556 0.000 0.000 0.334 73 H C 0.690 175.992 175.328 -0.042 0.000 0.983 73 H CA -0.139 55.880 56.048 -0.049 0.000 1.363 73 H CB 1.260 30.988 29.762 -0.056 0.000 1.668 73 H HN 0.265 nan 8.280 nan 0.000 0.513 74 V N 3.844 123.714 119.914 -0.073 0.000 2.237 74 V HA -0.171 3.949 4.120 0.000 0.000 0.245 74 V C 0.761 176.771 176.094 -0.140 0.000 1.046 74 V CA 1.200 63.450 62.300 -0.084 0.000 1.007 74 V CB -0.651 31.099 31.823 -0.122 0.000 0.638 74 V HN 0.825 nan 8.190 nan 0.000 0.445 75 L N -0.029 121.031 121.223 -0.272 0.000 3.086 75 L HA -0.188 4.152 4.340 0.000 0.000 0.560 75 L C -0.849 175.902 176.870 -0.199 0.000 1.001 75 L CA 0.002 54.715 54.840 -0.211 0.000 1.293 75 L CB -0.908 41.091 42.059 -0.100 0.000 1.368 75 L HN 0.277 nan 8.230 nan 0.000 0.663 76 L N 3.265 124.312 121.223 -0.294 0.000 2.329 76 L HA 0.850 5.190 4.340 0.000 0.000 0.279 76 L C 0.490 177.245 176.870 -0.192 0.000 1.014 76 L CA -0.455 54.149 54.840 -0.393 0.000 0.814 76 L CB 1.907 43.422 42.059 -0.906 0.000 1.257 76 L HN 0.624 nan 8.230 nan 0.000 0.424 77 T N -2.178 112.357 114.554 -0.031 0.000 2.916 77 T HA 0.523 4.873 4.350 0.000 0.000 0.292 77 T C -1.058 173.806 174.700 0.273 0.000 1.064 77 T CA -0.703 61.452 62.100 0.092 0.000 1.011 77 T CB 2.051 70.950 68.868 0.051 0.000 1.152 77 T HN 0.786 nan 8.240 nan 0.000 0.510 78 H N 0.478 119.612 119.070 0.107 0.000 3.042 78 H HA 0.521 5.078 4.556 0.000 0.000 0.345 78 H C -1.391 173.957 175.328 0.032 0.000 1.052 78 H CA -0.679 55.427 56.048 0.097 0.000 1.311 78 H CB 1.899 31.746 29.762 0.142 0.000 1.810 78 H HN 1.129 nan 8.280 nan 0.000 0.505 79 T N 3.015 117.454 114.554 -0.191 0.000 2.864 79 T HA 0.568 4.918 4.350 0.000 0.000 0.299 79 T C -0.705 173.830 174.700 -0.275 0.000 1.166 79 T CA -0.877 61.072 62.100 -0.252 0.000 1.007 79 T CB 2.080 70.888 68.868 -0.101 0.000 1.219 79 T HN 0.407 nan 8.240 nan 0.000 0.506 80 I N 1.544 121.966 120.570 -0.245 0.000 2.498 80 I HA 0.553 4.723 4.170 0.000 0.000 0.290 80 I C -0.493 175.527 176.117 -0.162 0.000 1.032 80 I CA -0.887 60.286 61.300 -0.213 0.000 1.073 80 I CB 2.406 40.282 38.000 -0.207 0.000 1.251 80 I HN 0.760 nan 8.210 nan 0.000 0.426 81 S N 4.286 119.918 115.700 -0.114 0.000 2.542 81 S HA 0.662 5.132 4.470 0.000 0.000 0.293 81 S C -0.589 173.964 174.600 -0.078 0.000 1.089 81 S CA -0.925 57.221 58.200 -0.091 0.000 0.961 81 S CB 2.128 65.294 63.200 -0.056 0.000 1.062 81 S HN 0.699 nan 8.310 nan 0.000 0.483 82 R N 0.739 121.189 120.500 -0.083 0.000 2.295 82 R HA 0.656 4.996 4.340 0.000 0.000 0.324 82 R C -0.946 175.335 176.300 -0.032 0.000 0.968 82 R CA -0.569 55.492 56.100 -0.064 0.000 0.837 82 R CB 0.354 30.607 30.300 -0.079 0.000 1.133 82 R HN 0.634 nan 8.270 nan 0.000 0.450 83 I N 3.829 124.384 120.570 -0.026 0.000 2.337 83 I HA 0.538 4.708 4.170 0.000 0.000 0.285 83 I C 0.291 176.401 176.117 -0.012 0.000 1.041 83 I CA -0.365 60.922 61.300 -0.021 0.000 1.199 83 I CB 0.950 38.937 38.000 -0.023 0.000 1.370 83 I HN 0.948 nan 8.210 nan 0.000 0.470 84 A N 5.253 128.076 122.820 0.005 0.000 2.071 84 A HA 0.228 4.548 4.320 0.000 0.000 0.448 84 A C 1.181 178.776 177.584 0.018 0.000 1.410 84 A CA 1.639 53.691 52.037 0.025 0.000 1.292 84 A CB -0.462 18.578 19.000 0.067 0.000 1.176 84 A HN 1.414 nan 8.150 nan 0.000 0.576 85 V N -4.766 115.167 119.914 0.033 0.000 3.180 85 V HA 0.108 4.228 4.120 0.000 0.000 0.246 85 V C 1.413 177.531 176.094 0.040 0.000 1.545 85 V CA 0.893 63.209 62.300 0.027 0.000 1.138 85 V CB -0.591 31.247 31.823 0.025 0.000 0.978 85 V HN 0.740 nan 8.190 nan 0.000 0.437 86 S N 0.314 116.051 115.700 0.062 0.000 2.407 86 S HA 0.111 4.581 4.470 0.000 0.000 0.160 86 S C 1.146 175.821 174.600 0.125 0.000 1.066 86 S CA 0.949 59.197 58.200 0.081 0.000 1.501 86 S CB -0.670 62.580 63.200 0.083 0.000 0.675 86 S HN 0.529 nan 8.310 nan 0.000 0.421 87 Y N 3.356 123.660 120.300 0.007 0.000 3.180 87 Y HA 0.209 4.759 4.550 0.000 0.000 0.386 87 Y C 1.002 176.904 175.900 0.003 0.000 1.054 87 Y CA -0.400 57.703 58.100 0.005 0.000 2.020 87 Y CB -0.966 37.498 38.460 0.007 0.000 2.171 87 Y HN 0.393 nan 8.280 nan 0.000 0.415 88 Q N 2.991 122.793 119.800 0.003 0.000 2.667 88 Q HA -0.019 4.322 4.340 0.000 0.000 0.185 88 Q C -0.369 175.563 176.000 -0.114 0.000 1.117 88 Q CA 0.486 56.267 55.803 -0.037 0.000 0.937 88 Q CB -0.377 28.356 28.738 -0.009 0.000 1.710 88 Q HN 0.671 nan 8.270 nan 0.000 0.447 89 T N -1.779 112.656 114.554 -0.199 0.000 2.807 89 T HA 0.440 4.790 4.350 0.000 0.000 0.277 89 T C -0.454 174.175 174.700 -0.119 0.000 1.006 89 T CA -1.165 60.823 62.100 -0.188 0.000 1.006 89 T CB 1.062 69.754 68.868 -0.294 0.000 1.274 89 T HN 0.070 nan 8.240 nan 0.000 0.569 90 K N 2.249 122.597 120.400 -0.087 0.000 2.349 90 K HA 0.386 4.706 4.320 0.000 0.000 0.289 90 K C -0.087 176.498 176.600 -0.025 0.000 1.064 90 K CA -0.277 55.981 56.287 -0.049 0.000 0.947 90 K CB 0.522 32.998 32.500 -0.040 0.000 1.007 90 K HN 0.637 nan 8.250 nan 0.000 0.478 91 V N 0.837 120.751 119.914 -0.001 0.000 2.435 91 V HA 0.329 4.449 4.120 0.000 0.000 0.290 91 V C 0.176 176.258 176.094 -0.020 0.000 1.030 91 V CA -1.038 61.277 62.300 0.025 0.000 0.881 91 V CB 1.423 33.293 31.823 0.078 0.000 0.983 91 V HN 0.523 nan 8.190 nan 0.000 0.445 92 N N 4.225 122.915 118.700 -0.016 0.000 2.434 92 N HA 0.194 4.934 4.740 0.000 0.000 0.268 92 N C 0.708 176.181 175.510 -0.061 0.000 1.256 92 N CA 0.108 53.133 53.050 -0.043 0.000 0.914 92 N CB 1.516 39.992 38.487 -0.018 0.000 1.088 92 N HN 0.751 nan 8.380 nan 0.000 0.478 93 L N 2.497 123.626 121.223 -0.157 0.000 2.253 93 L HA 0.257 4.597 4.340 0.000 0.000 0.205 93 L C 0.517 177.304 176.870 -0.137 0.000 1.078 93 L CA 0.846 55.512 54.840 -0.290 0.000 0.805 93 L CB 0.145 41.742 42.059 -0.769 0.000 0.963 93 L HN 0.356 nan 8.230 nan 0.000 0.459 94 L N -1.215 119.938 121.223 -0.116 0.000 2.506 94 L HA 0.481 4.821 4.340 0.000 0.000 0.257 94 L C -1.283 175.541 176.870 -0.077 0.000 0.964 94 L CA -0.357 54.462 54.840 -0.036 0.000 0.836 94 L CB 2.377 44.415 42.059 -0.034 0.000 1.384 94 L HN -0.137 nan 8.230 nan 0.000 0.410 95 S N 0.663 116.339 115.700 -0.040 0.000 2.556 95 S HA 0.852 5.322 4.470 0.000 0.000 0.280 95 S C -1.194 173.409 174.600 0.004 0.000 1.141 95 S CA -0.591 57.582 58.200 -0.045 0.000 0.883 95 S CB 2.145 65.336 63.200 -0.014 0.000 1.103 95 S HN 0.872 nan 8.310 nan 0.000 0.453 96 A N 1.737 124.571 122.820 0.024 0.000 2.594 96 A HA 0.939 5.259 4.320 0.000 0.000 0.291 96 A C -1.777 175.849 177.584 0.070 0.000 1.105 96 A CA -0.784 51.291 52.037 0.064 0.000 0.694 96 A CB 1.095 20.160 19.000 0.107 0.000 1.291 96 A HN 0.774 nan 8.150 nan 0.000 0.410 97 I N 1.136 121.733 120.570 0.045 0.000 2.497 97 I HA 0.324 4.494 4.170 0.000 0.000 0.284 97 I C -0.577 175.524 176.117 -0.027 0.000 1.060 97 I CA -0.382 60.921 61.300 0.005 0.000 1.071 97 I CB 1.937 39.932 38.000 -0.007 0.000 1.216 97 I HN 0.493 nan 8.210 nan 0.000 0.442 98 K N 3.930 124.285 120.400 -0.075 0.000 2.207 98 K HA 0.603 4.923 4.320 0.000 0.000 0.255 98 K C -0.390 176.067 176.600 -0.239 0.000 0.941 98 K CA -0.693 55.521 56.287 -0.121 0.000 0.825 98 K CB 2.479 34.912 32.500 -0.111 0.000 1.119 98 K HN 0.646 nan 8.250 nan 0.000 0.430 99 S N 1.540 117.080 115.700 -0.267 0.000 2.448 99 S HA 0.273 4.743 4.470 0.000 0.000 0.320 99 S C -1.565 172.742 174.600 -0.489 0.000 1.071 99 S CA -1.141 56.804 58.200 -0.425 0.000 1.113 99 S CB 1.311 64.252 63.200 -0.432 0.000 0.972 99 S HN 0.470 nan 8.310 nan 0.000 0.465 100 P HA 0.136 nan 4.420 nan 0.000 0.221 100 P C -0.249 176.602 177.300 -0.748 0.000 1.155 100 P CA 0.142 62.713 63.100 -0.880 0.000 0.812 100 P CB 0.042 30.677 31.700 -1.776 0.000 0.801 101 c N 1.268 119.475 118.600 -0.656 0.000 2.255 101 c HA 0.459 5.029 4.570 0.000 0.000 0.326 101 c C 0.149 174.154 174.090 -0.141 0.000 1.258 101 c CA -0.274 55.837 56.329 -0.364 0.000 1.676 101 c CB -0.160 42.198 42.510 -0.253 0.000 2.314 101 c HN 0.253 nan 8.230 nan 0.000 0.509 102 Q N 2.486 122.276 119.800 -0.017 0.000 2.616 102 Q HA 0.489 4.830 4.340 0.000 0.000 0.250 102 Q C -0.176 175.851 176.000 0.045 0.000 0.991 102 Q CA -0.390 55.498 55.803 0.142 0.000 0.707 102 Q CB 1.041 29.831 28.738 0.086 0.000 1.247 102 Q HN 0.751 nan 8.270 nan 0.000 0.491 103 R N 1.349 121.881 120.500 0.052 0.000 3.683 103 R HA -0.263 4.077 4.340 0.000 0.000 0.557 103 R C -0.423 175.885 176.300 0.013 0.000 0.304 103 R CA 1.699 57.810 56.100 0.019 0.000 1.724 103 R CB -0.434 29.866 30.300 -0.000 0.000 1.069 103 R HN 0.778 nan 8.270 nan 0.000 0.564 104 E N -1.412 118.799 120.200 0.017 0.000 1.370 104 E HA -0.096 4.254 4.350 0.000 0.000 0.224 104 E C -0.615 176.001 176.600 0.028 0.000 1.057 104 E CA 1.185 57.599 56.400 0.022 0.000 1.245 104 E CB -0.904 28.814 29.700 0.030 0.000 4.556 104 E HN 1.121 nan 8.360 nan 0.000 0.730 105 T N 1.042 115.616 114.554 0.034 0.000 3.799 105 T HA -0.177 4.173 4.350 0.000 0.000 0.358 105 T C -2.573 172.146 174.700 0.031 0.000 0.759 105 T CA 0.986 63.106 62.100 0.033 0.000 1.869 105 T CB -1.710 67.171 68.868 0.023 0.000 1.837 105 T HN 0.046 nan 8.240 nan 0.000 0.762 106 P HA 0.229 nan 4.420 nan 0.000 0.264 106 P C 1.051 178.365 177.300 0.024 0.000 1.537 106 P CA -0.125 62.994 63.100 0.030 0.000 1.189 106 P CB 0.533 32.256 31.700 0.038 0.000 1.687 107 E N 3.095 123.307 120.200 0.019 0.000 2.000 107 E HA -0.132 4.218 4.350 0.000 0.000 0.199 107 E C 1.207 177.814 176.600 0.012 0.000 1.011 107 E CA 1.557 57.965 56.400 0.014 0.000 0.836 107 E CB -0.491 29.216 29.700 0.012 0.000 0.778 107 E HN 0.384 nan 8.360 nan 0.000 0.462 108 G N -0.779 108.027 108.800 0.011 0.000 3.717 108 G HA2 0.409 4.369 3.960 0.000 0.000 0.258 108 G HA3 0.409 4.369 3.960 0.000 0.000 0.258 108 G C 0.178 175.084 174.900 0.011 0.000 1.088 108 G CA 0.491 45.596 45.100 0.009 0.000 1.737 108 G HN 0.368 nan 8.290 nan 0.000 0.648 109 A N -0.371 122.456 122.820 0.012 0.000 1.633 109 A HA 0.474 4.794 4.320 0.000 0.000 0.212 109 A C 1.306 178.898 177.584 0.012 0.000 1.823 109 A CA 1.174 53.219 52.037 0.013 0.000 1.343 109 A CB 0.044 19.055 19.000 0.018 0.000 1.309 109 A HN 0.269 nan 8.150 nan 0.000 0.404 110 E N -1.995 118.212 120.200 0.013 0.000 4.584 110 E HA -0.295 4.056 4.350 0.000 0.000 0.282 110 E C 0.529 177.136 176.600 0.011 0.000 0.747 110 E CA 1.513 57.919 56.400 0.010 0.000 1.563 110 E CB -1.851 27.851 29.700 0.004 0.000 1.779 110 E HN 2.350 nan 8.360 nan 0.000 0.408 111 A N -0.280 122.549 122.820 0.015 0.000 2.556 111 A HA -0.149 4.171 4.320 0.000 0.000 0.682 111 A C -0.314 177.277 177.584 0.012 0.000 0.218 111 A CA 1.447 53.498 52.037 0.022 0.000 0.079 111 A CB -0.374 18.650 19.000 0.039 0.000 3.949 111 A HN 0.101 nan 8.150 nan 0.000 0.546 112 K N 1.677 122.095 120.400 0.030 0.000 2.185 112 K HA 0.592 4.912 4.320 0.000 0.000 0.271 112 K C -2.292 174.303 176.600 -0.007 0.000 1.013 112 K CA -0.950 55.351 56.287 0.023 0.000 0.943 112 K CB 0.559 33.091 32.500 0.053 0.000 0.998 112 K HN 0.624 nan 8.250 nan 0.000 0.468 113 P HA 0.096 nan 4.420 nan 0.000 0.286 113 P C -0.861 176.324 177.300 -0.191 0.000 1.269 113 P CA -0.497 62.438 63.100 -0.276 0.000 0.787 113 P CB 0.444 31.960 31.700 -0.308 0.000 0.920 114 W N 3.357 124.543 121.300 -0.189 0.000 2.485 114 W HA 0.552 5.212 4.660 0.000 0.000 0.364 114 W C -1.618 174.761 176.519 -0.233 0.000 1.171 114 W CA -0.926 56.358 57.345 -0.102 0.000 1.304 114 W CB -0.037 29.364 29.460 -0.097 0.000 1.335 114 W HN 0.297 nan 8.180 nan 0.000 0.643 115 Y N 0.135 120.635 120.300 0.333 0.000 2.524 115 Y HA 0.347 4.897 4.550 0.000 0.000 0.347 115 Y C -0.702 175.405 175.900 0.345 0.000 1.005 115 Y CA -1.018 57.228 58.100 0.244 0.000 1.025 115 Y CB 2.539 41.065 38.460 0.110 0.000 1.275 115 Y HN 0.348 nan 8.280 nan 0.000 0.460 116 E N 3.909 124.417 120.200 0.513 0.000 2.432 116 E HA 0.375 4.725 4.350 0.000 0.000 0.272 116 E C -3.039 173.770 176.600 0.348 0.000 0.937 116 E CA -2.201 54.415 56.400 0.359 0.000 0.812 116 E CB 1.882 31.760 29.700 0.297 0.000 1.377 116 E HN 0.139 nan 8.360 nan 0.000 0.399 117 P HA 0.543 nan 4.420 nan 0.000 0.285 117 P C -0.622 176.809 177.300 0.220 0.000 1.269 117 P CA -0.651 62.580 63.100 0.217 0.000 0.844 117 P CB 1.640 33.446 31.700 0.175 0.000 1.094 118 I N 1.410 122.098 120.570 0.198 0.000 2.548 118 I HA 0.311 4.481 4.170 0.000 0.000 0.287 118 I C -0.892 175.378 176.117 0.256 0.000 1.103 118 I CA -0.815 60.633 61.300 0.247 0.000 1.049 118 I CB 2.182 40.370 38.000 0.314 0.000 1.232 118 I HN 0.320 nan 8.210 nan 0.000 0.429 119 Y N 6.648 127.052 120.300 0.173 0.000 2.387 119 Y HA 0.717 5.267 4.550 0.000 0.000 0.336 119 Y C -1.350 174.659 175.900 0.182 0.000 1.067 119 Y CA -0.729 57.477 58.100 0.176 0.000 1.114 119 Y CB 1.449 40.007 38.460 0.162 0.000 1.208 119 Y HN 0.418 nan 8.280 nan 0.000 0.458 120 L N 4.603 125.835 121.223 0.014 0.000 2.406 120 L HA 0.753 5.093 4.340 0.000 0.000 0.272 120 L C -0.602 176.367 176.870 0.165 0.000 0.980 120 L CA -0.342 54.560 54.840 0.103 0.000 0.831 120 L CB 1.971 43.982 42.059 -0.081 0.000 1.253 120 L HN 0.750 nan 8.230 nan 0.000 0.406 121 G N 1.613 110.646 108.800 0.388 0.000 2.753 121 G HA2 0.702 4.663 3.960 0.000 0.000 0.295 121 G HA3 0.702 4.663 3.960 0.000 0.000 0.295 121 G C -1.113 174.007 174.900 0.366 0.000 1.437 121 G CA -0.088 45.282 45.100 0.451 0.000 1.094 121 G HN 0.848 nan 8.290 nan 0.000 0.540 122 G N -0.775 108.269 108.800 0.407 0.000 2.684 122 G HA2 0.656 4.616 3.960 0.000 0.000 0.290 122 G HA3 0.656 4.616 3.960 0.000 0.000 0.290 122 G C -1.637 173.401 174.900 0.231 0.000 1.425 122 G CA -0.566 44.730 45.100 0.327 0.000 0.822 122 G HN 0.954 nan 8.290 nan 0.000 0.482 123 V N 0.397 120.214 119.914 -0.162 0.000 2.435 123 V HA 0.766 4.886 4.120 0.000 0.000 0.290 123 V C -1.022 174.793 176.094 -0.464 0.000 1.030 123 V CA -0.339 61.904 62.300 -0.095 0.000 0.881 123 V CB 0.761 32.539 31.823 -0.074 0.000 0.983 123 V HN 0.532 nan 8.190 nan 0.000 0.445 124 F N 1.744 121.763 119.950 0.116 0.000 2.619 124 F HA 0.434 4.962 4.527 0.000 0.000 0.308 124 F C -0.022 175.859 175.800 0.136 0.000 1.097 124 F CA -0.730 57.332 58.000 0.103 0.000 0.953 124 F CB 2.061 41.112 39.000 0.086 0.000 1.287 124 F HN 0.360 nan 8.300 nan 0.000 0.446 125 Q N 3.261 123.221 119.800 0.265 0.000 2.361 125 Q HA 0.375 4.715 4.340 0.000 0.000 0.250 125 Q C -1.044 175.086 176.000 0.218 0.000 1.023 125 Q CA -0.453 55.477 55.803 0.213 0.000 0.915 125 Q CB 0.539 29.355 28.738 0.131 0.000 1.238 125 Q HN 0.499 nan 8.270 nan 0.000 0.451 126 L N 2.778 124.151 121.223 0.250 0.000 2.657 126 L HA 0.503 4.843 4.340 0.000 0.000 0.240 126 L C 0.053 177.007 176.870 0.139 0.000 1.151 126 L CA -0.086 54.841 54.840 0.145 0.000 0.831 126 L CB 0.890 42.963 42.059 0.023 0.000 1.539 126 L HN 0.717 nan 8.230 nan 0.000 0.511 127 E N -1.046 119.208 120.200 0.089 0.000 2.393 127 E HA 0.290 4.640 4.350 0.000 0.000 0.273 127 E C -1.150 175.486 176.600 0.061 0.000 0.918 127 E CA -0.852 55.596 56.400 0.081 0.000 0.773 127 E CB 2.272 32.008 29.700 0.060 0.000 1.275 127 E HN 0.316 nan 8.360 nan 0.000 0.451 128 K N 0.415 120.851 120.400 0.060 0.000 2.451 128 K HA 0.204 4.524 4.320 0.000 0.000 0.280 128 K C 0.641 177.254 176.600 0.023 0.000 1.020 128 K CA 1.342 57.657 56.287 0.046 0.000 1.008 128 K CB 0.006 32.532 32.500 0.044 0.000 0.917 128 K HN 0.674 nan 8.250 nan 0.000 0.478 129 G N 2.839 111.644 108.800 0.008 0.000 2.195 129 G HA2 -0.220 3.740 3.960 0.000 0.000 0.246 129 G HA3 -0.220 3.740 3.960 0.000 0.000 0.246 129 G C -0.200 174.691 174.900 -0.014 0.000 0.984 129 G CA 0.143 45.242 45.100 -0.002 0.000 0.633 129 G HN 0.742 nan 8.290 nan 0.000 0.525 130 D N 0.532 120.918 120.400 -0.023 0.000 2.370 130 D HA 0.465 5.106 4.640 0.000 0.000 0.235 130 D C 1.116 177.381 176.300 -0.059 0.000 1.228 130 D CA 0.467 54.444 54.000 -0.038 0.000 0.884 130 D CB 0.321 41.089 40.800 -0.053 0.000 1.201 130 D HN 0.511 nan 8.370 nan 0.000 0.456 131 R N -0.006 120.463 120.500 -0.051 0.000 2.744 131 R HA 0.668 5.008 4.340 0.000 0.000 0.279 131 R C -0.919 175.358 176.300 -0.038 0.000 0.977 131 R CA -0.831 55.242 56.100 -0.044 0.000 0.906 131 R CB 1.518 31.808 30.300 -0.017 0.000 1.197 131 R HN 0.244 nan 8.270 nan 0.000 0.463 132 L N 1.159 122.376 121.223 -0.009 0.000 2.410 132 L HA 0.535 4.875 4.340 0.000 0.000 0.270 132 L C -0.658 176.338 176.870 0.210 0.000 0.983 132 L CA -0.691 54.183 54.840 0.058 0.000 0.822 132 L CB 2.331 44.389 42.059 -0.002 0.000 1.285 132 L HN 0.720 nan 8.230 nan 0.000 0.409 133 S N 1.203 116.981 115.700 0.130 0.000 2.571 133 S HA 0.836 5.306 4.470 0.000 0.000 0.284 133 S C -0.587 173.903 174.600 -0.183 0.000 1.128 133 S CA -0.765 57.469 58.200 0.058 0.000 0.970 133 S CB 2.074 65.303 63.200 0.048 0.000 1.039 133 S HN 0.703 nan 8.310 nan 0.000 0.485 134 A N 2.707 125.258 122.820 -0.448 0.000 2.316 134 A HA 0.616 4.936 4.320 0.000 0.000 0.311 134 A C -0.111 177.477 177.584 0.008 0.000 1.339 134 A CA -0.565 51.255 52.037 -0.361 0.000 0.960 134 A CB -0.155 18.470 19.000 -0.626 0.000 1.152 134 A HN 0.840 nan 8.150 nan 0.000 0.547 135 E N 2.790 123.014 120.200 0.040 0.000 2.191 135 E HA 0.472 4.822 4.350 0.000 0.000 0.263 135 E C -0.309 176.374 176.600 0.137 0.000 0.881 135 E CA -0.495 55.941 56.400 0.061 0.000 0.757 135 E CB 2.000 31.714 29.700 0.024 0.000 1.147 135 E HN 0.768 nan 8.360 nan 0.000 0.414 136 I N 0.130 120.777 120.570 0.129 0.000 2.934 136 I HA 0.340 4.511 4.170 0.000 0.000 0.315 136 I C 0.853 177.066 176.117 0.160 0.000 0.997 136 I CA -0.849 60.580 61.300 0.215 0.000 1.184 136 I CB 1.020 39.168 38.000 0.247 0.000 1.400 136 I HN 0.434 nan 8.210 nan 0.000 0.549 137 N N 1.616 120.419 118.700 0.173 0.000 2.325 137 N HA 0.028 4.768 4.740 0.000 0.000 0.182 137 N C 0.022 175.590 175.510 0.097 0.000 1.088 137 N CA 0.087 53.194 53.050 0.095 0.000 0.879 137 N CB 0.285 38.805 38.487 0.055 0.000 0.983 137 N HN 0.574 nan 8.380 nan 0.000 0.471 138 R N 1.240 121.849 120.500 0.182 0.000 2.607 138 R HA 0.288 4.629 4.340 0.000 0.000 0.278 138 R C -2.051 174.391 176.300 0.235 0.000 1.637 138 R CA -1.207 54.995 56.100 0.170 0.000 1.325 138 R CB 1.728 32.151 30.300 0.205 0.000 1.211 138 R HN 0.114 nan 8.270 nan 0.000 0.565 139 P HA -0.139 nan 4.420 nan 0.000 0.223 139 P C 0.559 177.853 177.300 -0.011 0.000 1.151 139 P CA 0.934 64.053 63.100 0.033 0.000 0.787 139 P CB 0.315 32.006 31.700 -0.015 0.000 0.788 140 D N -1.002 119.359 120.400 -0.066 0.000 2.351 140 D HA -0.204 4.436 4.640 0.000 0.000 0.216 140 D C 1.179 177.374 176.300 -0.176 0.000 0.968 140 D CA 0.798 54.698 54.000 -0.167 0.000 0.899 140 D CB -0.834 39.800 40.800 -0.276 0.000 0.907 140 D HN 0.328 nan 8.370 nan 0.000 0.514 141 Y N 0.303 120.635 120.300 0.052 0.000 2.467 141 Y HA 0.255 4.805 4.550 0.000 0.000 0.250 141 Y C 1.453 177.374 175.900 0.036 0.000 1.155 141 Y CA -0.886 57.268 58.100 0.089 0.000 1.249 141 Y CB 0.627 39.258 38.460 0.284 0.000 1.146 141 Y HN -0.188 nan 8.280 nan 0.000 0.524 142 L N 1.028 122.240 121.223 -0.018 0.000 2.444 142 L HA 0.007 4.347 4.340 0.000 0.000 0.251 142 L C -0.121 176.469 176.870 -0.466 0.000 1.247 142 L CA 0.125 54.758 54.840 -0.344 0.000 0.825 142 L CB 0.265 42.023 42.059 -0.501 0.000 1.129 142 L HN 0.077 nan 8.230 nan 0.000 0.527 143 L N 0.585 121.487 121.223 -0.534 0.000 2.493 143 L HA 0.336 4.677 4.340 0.000 0.000 0.265 143 L C -1.461 175.232 176.870 -0.296 0.000 0.954 143 L CA -0.176 54.414 54.840 -0.417 0.000 0.844 143 L CB 1.939 43.937 42.059 -0.103 0.000 1.302 143 L HN 0.446 nan 8.230 nan 0.000 0.405 144 F N 3.502 123.449 119.950 -0.005 0.000 2.841 144 F HA 0.370 4.897 4.527 0.000 0.000 0.358 144 F C 1.044 176.854 175.800 0.017 0.000 1.261 144 F CA -0.505 57.495 58.000 -0.000 0.000 1.233 144 F CB 0.412 39.399 39.000 -0.022 0.000 1.008 144 F HN 0.554 nan 8.300 nan 0.000 0.507 145 A N 0.657 123.563 122.820 0.145 0.000 3.105 145 A HA 0.243 4.564 4.320 0.000 0.000 0.272 145 A C 0.659 178.308 177.584 0.109 0.000 1.466 145 A CA -0.122 51.982 52.037 0.111 0.000 1.101 145 A CB -0.509 18.536 19.000 0.075 0.000 1.065 145 A HN 0.276 nan 8.150 nan 0.000 0.643 146 E N 0.003 120.291 120.200 0.148 0.000 2.204 146 E HA 0.543 4.893 4.350 0.000 0.000 0.276 146 E C -0.561 176.122 176.600 0.138 0.000 0.974 146 E CA -0.221 56.272 56.400 0.155 0.000 0.815 146 E CB 1.496 31.326 29.700 0.217 0.000 1.119 146 E HN 0.099 nan 8.360 nan 0.000 0.393 147 S N 2.103 117.883 115.700 0.133 0.000 3.036 147 S HA 0.299 4.769 4.470 0.000 0.000 0.194 147 S C 0.644 175.355 174.600 0.184 0.000 0.797 147 S CA 0.320 58.597 58.200 0.129 0.000 0.822 147 S CB -0.045 63.214 63.200 0.098 0.000 0.810 147 S HN 0.670 nan 8.310 nan 0.000 0.629 148 G N 1.333 110.249 108.800 0.194 0.000 2.530 148 G HA2 0.486 4.446 3.960 0.000 0.000 0.313 148 G HA3 0.486 4.446 3.960 0.000 0.000 0.313 148 G C -0.154 174.970 174.900 0.373 0.000 0.971 148 G CA -0.120 45.160 45.100 0.301 0.000 1.237 148 G HN 0.430 nan 8.290 nan 0.000 0.446 149 Q N 0.877 120.904 119.800 0.379 0.000 2.181 149 Q HA 0.120 4.460 4.340 0.000 0.000 0.244 149 Q C -0.208 175.889 176.000 0.162 0.000 0.745 149 Q CA 0.110 56.069 55.803 0.259 0.000 0.934 149 Q CB 1.872 30.715 28.738 0.175 0.000 1.220 149 Q HN 0.418 nan 8.270 nan 0.000 0.478 150 V N 2.010 122.069 119.914 0.242 0.000 2.483 150 V HA 0.544 4.664 4.120 0.000 0.000 0.297 150 V C -1.237 175.102 176.094 0.409 0.000 1.027 150 V CA -0.816 61.588 62.300 0.173 0.000 0.855 150 V CB 0.636 32.540 31.823 0.136 0.000 0.995 150 V HN 0.262 nan 8.190 nan 0.000 0.424 151 Y N 3.172 123.681 120.300 0.349 0.000 2.656 151 Y HA 0.851 5.401 4.550 0.000 0.000 0.334 151 Y C -1.736 174.039 175.900 -0.209 0.000 1.179 151 Y CA -1.958 56.188 58.100 0.077 0.000 1.050 151 Y CB 1.579 40.027 38.460 -0.020 0.000 1.308 151 Y HN 0.438 nan 8.280 nan 0.000 0.456 152 F N 1.218 120.742 119.950 -0.709 0.000 2.607 152 F HA 0.844 5.371 4.527 0.000 0.000 0.322 152 F C -0.761 174.596 175.800 -0.737 0.000 1.176 152 F CA -1.287 56.164 58.000 -0.916 0.000 0.977 152 F CB 1.922 39.931 39.000 -1.651 0.000 1.242 152 F HN 0.962 nan 8.300 nan 0.000 0.465 153 G N 5.868 114.184 108.800 -0.808 0.000 2.706 153 G HA2 0.667 4.627 3.960 0.000 0.000 0.297 153 G HA3 0.667 4.627 3.960 0.000 0.000 0.297 153 G C -1.931 172.577 174.900 -0.653 0.000 1.403 153 G CA -0.826 43.786 45.100 -0.813 0.000 0.954 153 G HN 0.781 nan 8.290 nan 0.000 0.500 154 I N -0.718 119.674 120.570 -0.298 0.000 2.582 154 I HA 0.858 5.028 4.170 0.000 0.000 0.292 154 I C -1.392 174.809 176.117 0.139 0.000 1.066 154 I CA -1.349 59.909 61.300 -0.070 0.000 1.053 154 I CB 2.383 40.255 38.000 -0.212 0.000 1.241 154 I HN 0.413 nan 8.210 nan 0.000 0.421 155 I N 4.310 125.044 120.570 0.274 0.000 2.619 155 I HA 0.778 4.948 4.170 0.000 0.000 0.292 155 I C -0.563 175.673 176.117 0.198 0.000 1.100 155 I CA -0.848 60.589 61.300 0.227 0.000 1.043 155 I CB 2.104 40.214 38.000 0.182 0.000 1.239 155 I HN 0.835 nan 8.210 nan 0.000 0.420 156 A N 7.861 130.703 122.820 0.037 0.000 2.302 156 A HA 0.653 4.973 4.320 0.000 0.000 0.295 156 A C -0.529 176.954 177.584 -0.169 0.000 1.235 156 A CA -0.267 51.596 52.037 -0.290 0.000 0.876 156 A CB -0.215 18.549 19.000 -0.395 0.000 1.133 156 A HN 0.756 nan 8.150 nan 0.000 0.533 157 L N 0.000 121.128 121.223 -0.159 0.000 2.949 157 L HA 0.000 4.340 4.340 0.000 0.000 0.249 157 L CA 0.000 54.785 54.840 -0.092 0.000 0.813 157 L CB 0.000 42.037 42.059 -0.036 0.000 0.961 157 L HN 0.000 nan 8.230 nan 0.000 0.502