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 1ioc_1_A DATA FIRST_RESID -3 DATA SEQUENCE AEAXKVFERc ELARTLKRLG MDGYRGISLA NWMcLAKWES GYNTRATNYN DATA SEQUENCE AGDRSTDYGT FQINSRYWcN DGKTPGAVNA cHLScSALLQ DNIADAVAcA DATA SEQUENCE KRVVRDPQGI RAWVAWRNRc QNRDVRQYVQ GcGV 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 -3 A HA 0.000 nan 4.320 nan 0.000 0.244 -3 A C 0.000 177.592 177.584 0.014 0.000 1.274 -3 A CA 0.000 52.051 52.037 0.023 0.000 0.836 -3 A CB 0.000 19.019 19.000 0.032 0.000 0.831 -2 E N 0.841 121.046 120.200 0.008 0.000 2.442 -2 E HA 0.410 4.760 4.350 0.000 0.000 0.262 -2 E C 0.808 177.409 176.600 0.001 0.000 1.004 -2 E CA 0.776 57.177 56.400 0.002 0.000 0.928 -2 E CB 1.149 30.847 29.700 -0.003 0.000 0.937 -2 E HN 1.069 nan 8.360 nan 0.000 0.446 2 V N 3.909 123.809 119.914 -0.024 0.000 2.370 2 V HA 0.482 4.602 4.120 0.000 0.000 0.279 2 V C 0.494 176.622 176.094 0.057 0.000 1.029 2 V CA -0.756 61.577 62.300 0.054 0.000 0.870 2 V CB 0.318 32.184 31.823 0.072 0.000 0.984 2 V HN 0.441 nan 8.190 nan 0.000 0.451 3 F N 2.201 122.162 119.950 0.017 0.000 2.527 3 F HA 0.172 4.699 4.527 -0.000 0.000 0.316 3 F C 1.215 176.998 175.800 -0.030 0.000 1.258 3 F CA 0.375 58.350 58.000 -0.041 0.000 1.314 3 F CB 0.469 39.393 39.000 -0.126 0.000 1.200 3 F HN 0.452 nan 8.300 nan 0.000 0.577 4 E N 0.766 121.080 120.200 0.189 0.000 2.191 4 E HA 0.175 4.525 4.350 0.000 0.000 0.278 4 E C 0.828 177.386 176.600 -0.070 0.000 0.972 4 E CA -0.587 55.859 56.400 0.078 0.000 0.804 4 E CB 1.655 31.388 29.700 0.055 0.000 1.110 4 E HN 0.508 nan 8.360 nan 0.000 0.394 5 R N 2.076 122.494 120.500 -0.137 0.000 2.196 5 R HA -0.295 4.045 4.340 0.000 0.000 0.244 5 R C 1.611 177.768 176.300 -0.238 0.000 1.121 5 R CA 2.679 58.580 56.100 -0.332 0.000 0.930 5 R CB -0.502 29.800 30.300 0.003 0.000 0.890 5 R HN 0.654 nan 8.270 nan 0.000 0.435 6 c N 0.052 118.597 118.600 -0.092 0.000 2.446 6 c HA 0.011 4.581 4.570 0.000 0.000 0.279 6 c C 2.434 176.487 174.090 -0.062 0.000 1.366 6 c CA 0.588 56.880 56.329 -0.062 0.000 1.763 6 c CB -0.653 41.845 42.510 -0.020 0.000 1.929 6 c HN 0.614 nan 8.230 nan 0.000 0.509 7 E N 1.245 121.425 120.200 -0.032 0.000 2.072 7 E HA -0.130 4.220 4.350 0.000 0.000 0.190 7 E C 1.920 178.463 176.600 -0.094 0.000 0.982 7 E CA 0.872 57.293 56.400 0.034 0.000 0.803 7 E CB -0.486 29.321 29.700 0.178 0.000 0.755 7 E HN 0.449 nan 8.360 nan 0.000 0.453 8 L N 0.264 121.297 121.223 -0.316 0.000 2.056 8 L HA 0.044 4.385 4.340 0.000 0.000 0.207 8 L C 2.146 178.768 176.870 -0.412 0.000 1.078 8 L CA 2.113 56.507 54.840 -0.744 0.000 0.749 8 L CB -1.036 40.491 42.059 -0.888 0.000 0.901 8 L HN 0.152 nan 8.230 nan 0.000 0.433 9 A N -0.287 122.377 122.820 -0.260 0.000 1.883 9 A HA -0.240 4.080 4.320 0.000 0.000 0.217 9 A C 2.458 179.982 177.584 -0.101 0.000 1.186 9 A CA 1.959 53.919 52.037 -0.129 0.000 0.624 9 A CB -0.563 18.399 19.000 -0.063 0.000 0.822 9 A HN 0.501 nan 8.150 nan 0.000 0.444 10 R N -1.098 119.347 120.500 -0.092 0.000 2.073 10 R HA -0.087 4.253 4.340 0.000 0.000 0.234 10 R C 2.377 178.632 176.300 -0.076 0.000 1.134 10 R CA 1.865 57.930 56.100 -0.059 0.000 0.952 10 R CB -0.819 29.463 30.300 -0.031 0.000 0.850 10 R HN 0.573 nan 8.270 nan 0.000 0.433 11 T N 1.900 116.384 114.554 -0.117 0.000 2.684 11 T HA -0.124 4.226 4.350 0.000 0.000 0.267 11 T C 1.936 176.550 174.700 -0.144 0.000 1.036 11 T CA 1.175 63.205 62.100 -0.117 0.000 1.148 11 T CB -0.248 68.523 68.868 -0.161 0.000 0.863 11 T HN 0.130 nan 8.240 nan 0.000 0.436 12 L N 0.629 121.734 121.223 -0.196 0.000 2.079 12 L HA -0.119 4.221 4.340 0.000 0.000 0.210 12 L C 2.703 179.488 176.870 -0.142 0.000 1.081 12 L CA 1.371 56.096 54.840 -0.192 0.000 0.752 12 L CB -0.486 41.460 42.059 -0.189 0.000 0.896 12 L HN 0.229 nan 8.230 nan 0.000 0.433 13 K N 0.507 120.855 120.400 -0.087 0.000 2.057 13 K HA -0.228 4.092 4.320 0.000 0.000 0.206 13 K C 2.338 178.911 176.600 -0.044 0.000 1.050 13 K CA 1.297 57.557 56.287 -0.044 0.000 0.935 13 K CB -0.018 32.470 32.500 -0.019 0.000 0.715 13 K HN 0.088 nan 8.250 nan 0.000 0.439 14 R N 0.653 121.123 120.500 -0.050 0.000 2.081 14 R HA -0.068 4.272 4.340 0.000 0.000 0.235 14 R C 1.698 177.968 176.300 -0.050 0.000 1.131 14 R CA 1.357 57.434 56.100 -0.038 0.000 0.960 14 R CB -0.185 30.095 30.300 -0.032 0.000 0.856 14 R HN 0.229 nan 8.270 nan 0.000 0.436 15 L N 0.336 121.510 121.223 -0.082 0.000 2.675 15 L HA 0.181 4.521 4.340 0.000 0.000 0.239 15 L C 0.852 177.645 176.870 -0.129 0.000 1.151 15 L CA 0.532 55.308 54.840 -0.106 0.000 0.905 15 L CB -0.114 41.864 42.059 -0.136 0.000 1.057 15 L HN 0.660 nan 8.230 nan 0.000 0.435 16 G N -0.274 108.474 108.800 -0.087 0.000 2.160 16 G HA2 -0.284 3.676 3.960 0.000 0.000 0.244 16 G HA3 -0.284 3.676 3.960 0.000 0.000 0.244 16 G C 0.774 175.643 174.900 -0.053 0.000 1.022 16 G CA 0.176 45.250 45.100 -0.044 0.000 0.741 16 G HN 0.162 nan 8.290 nan 0.000 0.508 17 M N -0.000 119.517 119.600 -0.139 0.000 2.476 17 M HA 0.141 4.621 4.480 0.000 0.000 0.262 17 M C 0.889 177.274 176.300 0.142 0.000 1.111 17 M CA 0.307 55.472 55.300 -0.225 0.000 1.127 17 M CB -0.470 31.748 32.600 -0.637 0.000 1.376 17 M HN 0.260 nan 8.290 nan 0.000 0.465 18 D N 0.816 121.295 120.400 0.132 0.000 2.342 18 D HA 0.352 4.992 4.640 0.000 0.000 0.260 18 D C 1.184 177.591 176.300 0.178 0.000 1.278 18 D CA 1.229 55.340 54.000 0.184 0.000 0.910 18 D CB 0.202 41.066 40.800 0.105 0.000 1.079 18 D HN 0.551 nan 8.370 nan 0.000 0.496 19 G N 3.675 112.597 108.800 0.203 0.000 2.217 19 G HA2 -0.325 3.635 3.960 0.000 0.000 0.246 19 G HA3 -0.325 3.635 3.960 0.000 0.000 0.246 19 G C 0.352 175.329 174.900 0.127 0.000 0.990 19 G CA 0.073 45.245 45.100 0.120 0.000 0.627 19 G HN 0.577 nan 8.290 nan 0.000 0.522 20 Y N 1.849 122.245 120.300 0.160 0.000 2.802 20 Y HA 0.292 4.842 4.550 -0.000 0.000 0.333 20 Y C 1.455 177.430 175.900 0.125 0.000 1.244 20 Y CA 1.071 59.260 58.100 0.150 0.000 1.558 20 Y CB 0.327 38.894 38.460 0.178 0.000 1.233 20 Y HN 0.364 nan 8.280 nan 0.000 0.547 21 R N 3.745 123.916 120.500 -0.548 0.000 3.758 21 R HA -0.206 4.134 4.340 0.000 0.000 0.299 21 R C 0.951 177.150 176.300 -0.168 0.000 1.182 21 R CA 1.145 57.047 56.100 -0.331 0.000 0.809 21 R CB -1.845 28.330 30.300 -0.209 0.000 1.249 21 R HN 1.447 nan 8.270 nan 0.000 0.497 22 G N -1.313 107.416 108.800 -0.119 0.000 2.162 22 G HA2 -0.325 3.635 3.960 0.000 0.000 0.260 22 G HA3 -0.325 3.635 3.960 0.000 0.000 0.260 22 G C 0.265 175.109 174.900 -0.094 0.000 0.976 22 G CA 0.235 45.285 45.100 -0.084 0.000 0.655 22 G HN 0.404 nan 8.290 nan 0.000 0.533 23 I N 2.513 123.018 120.570 -0.108 0.000 2.304 23 I HA 0.383 4.553 4.170 0.000 0.000 0.291 23 I C 1.194 177.254 176.117 -0.094 0.000 1.018 23 I CA -0.231 60.912 61.300 -0.261 0.000 1.260 23 I CB 1.383 38.971 38.000 -0.687 0.000 1.390 23 I HN 0.317 nan 8.210 nan 0.000 0.475 24 S N 5.555 121.212 115.700 -0.072 0.000 2.593 24 S HA 0.132 4.602 4.470 0.000 0.000 0.269 24 S C 0.910 175.597 174.600 0.145 0.000 1.334 24 S CA -0.710 57.524 58.200 0.057 0.000 1.015 24 S CB 1.364 64.597 63.200 0.055 0.000 0.912 24 S HN 0.608 nan 8.310 nan 0.000 0.541 25 L N 2.024 123.376 121.223 0.216 0.000 2.042 25 L HA 0.030 4.370 4.340 0.000 0.000 0.210 25 L C 2.626 179.626 176.870 0.217 0.000 1.076 25 L CA 2.387 57.386 54.840 0.264 0.000 0.749 25 L CB -1.625 40.529 42.059 0.159 0.000 0.893 25 L HN 0.955 nan 8.230 nan 0.000 0.432 26 A N -0.676 122.245 122.820 0.167 0.000 1.978 26 A HA -0.244 4.076 4.320 0.000 0.000 0.220 26 A C 2.162 179.825 177.584 0.131 0.000 1.170 26 A CA 2.000 54.149 52.037 0.186 0.000 0.636 26 A CB -0.779 18.336 19.000 0.192 0.000 0.810 26 A HN 0.663 nan 8.150 nan 0.000 0.448 27 N N -1.494 117.264 118.700 0.096 0.000 2.216 27 N HA -0.133 4.607 4.740 0.000 0.000 0.183 27 N C 1.600 177.119 175.510 0.015 0.000 1.017 27 N CA 1.200 54.297 53.050 0.079 0.000 0.861 27 N CB -0.241 38.228 38.487 -0.031 0.000 0.986 27 N HN 0.782 nan 8.380 nan 0.000 0.428 28 W N 0.898 122.189 121.300 -0.014 0.000 2.436 28 W HA 0.067 4.727 4.660 0.000 0.000 0.284 28 W C 2.314 178.878 176.519 0.074 0.000 1.225 28 W CA 0.018 57.333 57.345 -0.050 0.000 1.271 28 W CB 0.014 29.423 29.460 -0.084 0.000 1.114 28 W HN -0.004 nan 8.180 nan 0.000 0.559 29 M N -0.982 118.778 119.600 0.267 0.000 2.156 29 M HA -0.143 4.337 4.480 0.000 0.000 0.264 29 M C 2.199 178.511 176.300 0.020 0.000 1.067 29 M CA 1.031 56.451 55.300 0.200 0.000 1.131 29 M CB -1.871 30.857 32.600 0.214 0.000 1.368 29 M HN 0.150 nan 8.290 nan 0.000 0.416 30 c N 0.743 119.141 118.600 -0.336 0.000 2.425 30 c HA -0.143 4.427 4.570 0.000 0.000 0.277 30 c C 2.801 176.879 174.090 -0.021 0.000 1.280 30 c CA 0.803 56.700 56.329 -0.720 0.000 1.744 30 c CB -1.238 40.885 42.510 -0.644 0.000 1.989 30 c HN 0.518 nan 8.230 nan 0.000 0.491 31 L N 2.226 123.546 121.223 0.161 0.000 1.976 31 L HA 0.092 4.432 4.340 0.000 0.000 0.209 31 L C 2.697 179.657 176.870 0.150 0.000 1.071 31 L CA 2.738 57.704 54.840 0.210 0.000 0.746 31 L CB -1.182 40.907 42.059 0.050 0.000 0.890 31 L HN 0.319 nan 8.230 nan 0.000 0.432 32 A N -0.131 122.818 122.820 0.215 0.000 1.917 32 A HA -0.315 4.005 4.320 0.000 0.000 0.219 32 A C 2.294 179.866 177.584 -0.021 0.000 1.182 32 A CA 2.338 54.432 52.037 0.095 0.000 0.633 32 A CB -0.765 18.306 19.000 0.118 0.000 0.819 32 A HN 0.592 nan 8.150 nan 0.000 0.448 33 K N -0.712 119.633 120.400 -0.092 0.000 1.978 33 K HA -0.196 4.124 4.320 0.000 0.000 0.214 33 K C 1.577 177.876 176.600 -0.501 0.000 1.049 33 K CA 2.164 58.109 56.287 -0.571 0.000 0.939 33 K CB -0.921 31.311 32.500 -0.446 0.000 0.721 33 K HN 0.576 nan 8.250 nan 0.000 0.441 34 W N 0.605 121.853 121.300 -0.086 0.000 2.465 34 W HA 0.053 4.713 4.660 -0.000 0.000 0.268 34 W C 2.102 178.607 176.519 -0.023 0.000 1.242 34 W CA 0.690 58.008 57.345 -0.044 0.000 1.248 34 W CB -0.037 29.410 29.460 -0.022 0.000 1.118 34 W HN 0.332 nan 8.180 nan 0.000 0.587 35 E N 0.045 120.324 120.200 0.131 0.000 2.042 35 E HA -0.109 4.241 4.350 0.000 0.000 0.189 35 E C 2.161 178.790 176.600 0.047 0.000 0.974 35 E CA 1.996 58.462 56.400 0.110 0.000 0.806 35 E CB -0.168 29.572 29.700 0.067 0.000 0.769 35 E HN 0.066 nan 8.360 nan 0.000 0.451 36 S N -2.553 113.127 115.700 -0.033 0.000 2.687 36 S HA 0.323 4.793 4.470 0.000 0.000 0.247 36 S C 1.322 175.856 174.600 -0.109 0.000 1.050 36 S CA 0.268 58.442 58.200 -0.044 0.000 1.063 36 S CB 0.861 64.040 63.200 -0.035 0.000 1.039 36 S HN 0.393 nan 8.310 nan 0.000 0.580 37 G N 1.452 110.101 108.800 -0.252 0.000 2.198 37 G HA2 -0.335 3.625 3.960 0.000 0.000 0.260 37 G HA3 -0.335 3.625 3.960 0.000 0.000 0.260 37 G C 0.304 175.017 174.900 -0.312 0.000 1.025 37 G CA 0.124 44.977 45.100 -0.412 0.000 0.769 37 G HN 0.944 nan 8.290 nan 0.000 0.507 38 Y N -3.182 117.077 120.300 -0.067 0.000 4.668 38 Y HA -0.268 4.282 4.550 0.000 0.000 0.234 38 Y C 1.141 177.055 175.900 0.023 0.000 1.056 38 Y CA 0.402 58.481 58.100 -0.035 0.000 2.025 38 Y CB -1.748 36.725 38.460 0.021 0.000 1.613 38 Y HN 0.572 nan 8.280 nan 0.000 0.653 39 N N 1.812 120.572 118.700 0.100 0.000 2.415 39 N HA 0.115 4.855 4.740 0.000 0.000 0.246 39 N C 0.968 176.511 175.510 0.055 0.000 1.078 39 N CA 0.622 53.712 53.050 0.067 0.000 0.942 39 N CB 1.035 39.536 38.487 0.024 0.000 1.140 39 N HN 0.265 nan 8.380 nan 0.000 0.501 40 T N 1.033 115.632 114.554 0.074 0.000 2.977 40 T HA -0.039 4.311 4.350 0.000 0.000 0.271 40 T C 1.096 175.834 174.700 0.064 0.000 1.105 40 T CA 0.861 63.001 62.100 0.067 0.000 1.116 40 T CB 0.022 68.937 68.868 0.079 0.000 0.878 40 T HN 0.294 nan 8.240 nan 0.000 0.509 41 R N 1.231 121.762 120.500 0.052 0.000 2.362 41 R HA 0.525 4.865 4.340 0.000 0.000 0.227 41 R C 0.869 177.207 176.300 0.063 0.000 0.905 41 R CA 0.010 56.148 56.100 0.062 0.000 1.067 41 R CB -0.714 29.610 30.300 0.038 0.000 1.078 41 R HN 0.531 nan 8.270 nan 0.000 0.516 42 A N 2.023 124.874 122.820 0.052 0.000 2.522 42 A HA 0.249 4.569 4.320 0.000 0.000 0.256 42 A C 0.431 178.024 177.584 0.015 0.000 1.086 42 A CA 0.363 52.419 52.037 0.032 0.000 0.763 42 A CB -0.122 18.894 19.000 0.026 0.000 1.024 42 A HN 0.302 nan 8.150 nan 0.000 0.502 43 T N 0.392 114.925 114.554 -0.035 0.000 2.900 43 T HA 0.699 5.049 4.350 0.000 0.000 0.295 43 T C -0.833 173.801 174.700 -0.109 0.000 1.044 43 T CA -0.963 61.035 62.100 -0.171 0.000 0.995 43 T CB 1.429 70.172 68.868 -0.209 0.000 1.072 43 T HN 0.545 nan 8.240 nan 0.000 0.473 44 N N 0.769 119.388 118.700 -0.135 0.000 2.549 44 N HA 0.297 5.037 4.740 0.000 0.000 0.290 44 N C -1.931 173.592 175.510 0.020 0.000 1.122 44 N CA -0.662 52.379 53.050 -0.016 0.000 0.885 44 N CB 1.616 40.116 38.487 0.022 0.000 1.455 44 N HN 0.777 nan 8.380 nan 0.000 0.521 45 Y N 2.064 122.326 120.300 -0.063 0.000 2.402 45 Y HA 0.271 4.821 4.550 -0.000 0.000 0.333 45 Y C -0.549 175.350 175.900 -0.001 0.000 1.076 45 Y CA -0.209 57.870 58.100 -0.034 0.000 1.299 45 Y CB 0.360 38.807 38.460 -0.022 0.000 1.197 45 Y HN 0.489 nan 8.280 nan 0.000 0.517 46 N N 5.307 123.688 118.700 -0.533 0.000 2.589 46 N HA 0.338 5.078 4.740 0.000 0.000 0.232 46 N C 0.419 175.438 175.510 -0.819 0.000 1.015 46 N CA 0.138 52.918 53.050 -0.450 0.000 0.931 46 N CB 1.583 39.939 38.487 -0.219 0.000 1.150 46 N HN 0.770 nan 8.380 nan 0.000 0.512 47 A N 1.889 124.311 122.820 -0.663 0.000 2.070 47 A HA -0.064 4.256 4.320 0.000 0.000 0.220 47 A C 2.195 179.662 177.584 -0.195 0.000 1.159 47 A CA 1.581 53.374 52.037 -0.406 0.000 0.656 47 A CB -0.742 18.271 19.000 0.022 0.000 0.800 47 A HN 0.680 nan 8.150 nan 0.000 0.453 48 G N 0.410 109.111 108.800 -0.165 0.000 2.432 48 G HA2 -0.151 3.809 3.960 0.000 0.000 0.219 48 G HA3 -0.151 3.809 3.960 0.000 0.000 0.219 48 G C 0.765 175.616 174.900 -0.082 0.000 1.135 48 G CA 1.401 46.450 45.100 -0.086 0.000 0.767 48 G HN 0.722 nan 8.290 nan 0.000 0.550 49 D N -2.659 117.664 120.400 -0.128 0.000 2.712 49 D HA 0.143 4.783 4.640 0.000 0.000 0.300 49 D C 0.879 177.114 176.300 -0.108 0.000 1.521 49 D CA -0.759 53.184 54.000 -0.095 0.000 0.790 49 D CB -0.521 40.230 40.800 -0.082 0.000 1.155 49 D HN 0.133 nan 8.370 nan 0.000 0.456 50 R N -0.240 120.162 120.500 -0.162 0.000 3.946 50 R HA -0.191 4.149 4.340 0.000 0.000 0.329 50 R C 0.123 176.406 176.300 -0.029 0.000 1.209 50 R CA 1.210 57.277 56.100 -0.055 0.000 0.909 50 R CB -2.420 27.943 30.300 0.105 0.000 1.355 50 R HN 0.551 nan 8.270 nan 0.000 0.539 51 S N -1.487 114.122 115.700 -0.151 0.000 2.672 51 S HA 0.685 5.155 4.470 0.000 0.000 0.276 51 S C 0.229 174.822 174.600 -0.011 0.000 1.207 51 S CA -0.407 57.771 58.200 -0.037 0.000 1.002 51 S CB 2.383 65.553 63.200 -0.050 0.000 0.998 51 S HN 0.100 nan 8.310 nan 0.000 0.542 52 T N 1.477 116.100 114.554 0.115 0.000 2.912 52 T HA 0.458 4.808 4.350 0.000 0.000 0.299 52 T C -1.686 173.022 174.700 0.013 0.000 1.052 52 T CA -0.772 61.344 62.100 0.028 0.000 0.996 52 T CB 1.443 70.292 68.868 -0.032 0.000 1.070 52 T HN 0.663 nan 8.240 nan 0.000 0.465 53 D N 1.538 121.881 120.400 -0.095 0.000 2.177 53 D HA 0.415 5.055 4.640 0.000 0.000 0.247 53 D C -0.899 175.327 176.300 -0.124 0.000 1.063 53 D CA -0.045 53.992 54.000 0.062 0.000 0.867 53 D CB 1.427 42.311 40.800 0.139 0.000 1.168 53 D HN 0.433 nan 8.370 nan 0.000 0.445 54 Y N -0.005 120.412 120.300 0.194 0.000 2.499 54 Y HA 0.460 5.011 4.550 0.000 0.000 0.347 54 Y C 1.192 177.179 175.900 0.144 0.000 0.987 54 Y CA -0.387 57.806 58.100 0.155 0.000 1.044 54 Y CB 2.123 40.668 38.460 0.142 0.000 1.245 54 Y HN 0.647 nan 8.280 nan 0.000 0.461 55 G N 0.905 109.860 108.800 0.258 0.000 2.633 55 G HA2 -0.323 3.637 3.960 0.000 0.000 0.263 55 G HA3 -0.323 3.637 3.960 0.000 0.000 0.263 55 G C 0.891 175.814 174.900 0.038 0.000 1.310 55 G CA 0.140 45.324 45.100 0.141 0.000 0.914 55 G HN 0.712 nan 8.290 nan 0.000 0.569 56 T N 0.037 114.528 114.554 -0.105 0.000 2.649 56 T HA -0.202 4.148 4.350 0.000 0.000 0.268 56 T C 1.936 176.334 174.700 -0.502 0.000 1.036 56 T CA 2.608 64.477 62.100 -0.385 0.000 1.157 56 T CB -0.279 68.135 68.868 -0.757 0.000 0.861 56 T HN 0.421 nan 8.240 nan 0.000 0.445 57 F N 0.637 120.623 119.950 0.059 0.000 2.727 57 F HA 0.244 4.771 4.527 0.000 0.000 0.302 57 F C 0.733 176.655 175.800 0.203 0.000 1.097 57 F CA -0.544 57.456 58.000 -0.000 0.000 1.330 57 F CB -0.024 38.960 39.000 -0.027 0.000 1.084 57 F HN -0.111 nan 8.300 nan 0.000 0.578 58 Q N 1.344 121.343 119.800 0.331 0.000 2.447 58 Q HA -0.203 4.137 4.340 0.000 0.000 0.348 58 Q C -0.331 175.995 176.000 0.543 0.000 1.421 58 Q CA 0.651 56.675 55.803 0.368 0.000 0.978 58 Q CB -1.744 27.175 28.738 0.302 0.000 1.191 58 Q HN 0.515 nan 8.270 nan 0.000 0.371 59 I N 1.047 121.930 120.570 0.522 0.000 2.474 59 I HA 0.091 4.261 4.170 0.000 0.000 0.287 59 I C 1.254 177.655 176.117 0.473 0.000 1.048 59 I CA -0.075 61.517 61.300 0.487 0.000 1.383 59 I CB 0.691 38.939 38.000 0.414 0.000 1.412 59 I HN 0.171 nan 8.210 nan 0.000 0.531 60 N N 3.658 122.647 118.700 0.482 0.000 2.488 60 N HA 0.016 4.756 4.740 0.000 0.000 0.274 60 N C 1.014 176.755 175.510 0.385 0.000 1.111 60 N CA -0.094 53.217 53.050 0.435 0.000 0.974 60 N CB 1.290 40.031 38.487 0.424 0.000 1.089 60 N HN 0.723 nan 8.380 nan 0.000 0.465 61 S N 3.605 119.488 115.700 0.305 0.000 2.447 61 S HA -0.151 4.319 4.470 0.000 0.000 0.233 61 S C 1.725 176.321 174.600 -0.006 0.000 1.006 61 S CA 0.567 58.876 58.200 0.183 0.000 0.957 61 S CB -0.064 63.288 63.200 0.253 0.000 0.773 61 S HN 0.738 nan 8.310 nan 0.000 0.507 62 R N -0.117 120.300 120.500 -0.138 0.000 2.189 62 R HA 0.008 4.348 4.340 0.000 0.000 0.218 62 R C 0.965 176.830 176.300 -0.726 0.000 1.074 62 R CA 1.255 57.066 56.100 -0.482 0.000 0.991 62 R CB -0.096 29.783 30.300 -0.703 0.000 0.883 62 R HN 0.629 nan 8.270 nan 0.000 0.457 63 Y N -3.561 116.590 120.300 -0.248 0.000 2.572 63 Y HA 0.185 4.735 4.550 -0.000 0.000 0.274 63 Y C 1.078 176.512 175.900 -0.776 0.000 1.135 63 Y CA -0.620 57.108 58.100 -0.620 0.000 1.230 63 Y CB 0.071 37.958 38.460 -0.956 0.000 1.293 63 Y HN -0.022 nan 8.280 nan 0.000 0.501 64 W N 0.057 121.430 121.300 0.123 0.000 2.699 64 W HA 0.289 4.949 4.660 -0.000 0.000 0.267 64 W C 0.400 176.921 176.519 0.004 0.000 1.182 64 W CA -0.078 57.300 57.345 0.054 0.000 1.453 64 W CB 0.135 29.643 29.460 0.080 0.000 1.054 64 W HN -0.024 nan 8.180 nan 0.000 0.595 65 c N 0.240 118.958 118.600 0.196 0.000 2.712 65 c HA 0.635 5.205 4.570 0.000 0.000 0.308 65 c C -0.372 173.719 174.090 0.001 0.000 1.201 65 c CA -1.402 54.974 56.329 0.078 0.000 1.554 65 c CB 0.762 43.312 42.510 0.066 0.000 2.117 65 c HN 0.205 nan 8.230 nan 0.000 0.480 66 N N 1.599 120.279 118.700 -0.033 0.000 2.422 66 N HA 0.325 5.065 4.740 0.000 0.000 0.264 66 N C 0.378 175.846 175.510 -0.070 0.000 1.063 66 N CA 0.097 53.122 53.050 -0.042 0.000 0.959 66 N CB 0.884 39.352 38.487 -0.032 0.000 1.087 66 N HN 0.884 nan 8.380 nan 0.000 0.483 67 D N 2.255 122.628 120.400 -0.046 0.000 2.433 67 D HA 0.154 4.794 4.640 0.000 0.000 0.211 67 D C 1.005 177.311 176.300 0.009 0.000 1.114 67 D CA 0.230 54.201 54.000 -0.048 0.000 0.837 67 D CB -0.517 40.291 40.800 0.013 0.000 0.984 67 D HN 0.668 nan 8.370 nan 0.000 0.505 68 G N 1.966 110.769 108.800 0.004 0.000 2.180 68 G HA2 -0.392 3.568 3.960 0.000 0.000 0.263 68 G HA3 -0.392 3.568 3.960 0.000 0.000 0.263 68 G C 0.743 175.659 174.900 0.027 0.000 0.989 68 G CA 1.096 46.202 45.100 0.010 0.000 0.692 68 G HN 0.678 nan 8.290 nan 0.000 0.526 69 K N -1.577 118.852 120.400 0.048 0.000 2.562 69 K HA 0.388 4.708 4.320 0.000 0.000 0.201 69 K C 0.117 176.761 176.600 0.074 0.000 1.131 69 K CA 0.316 56.642 56.287 0.065 0.000 1.059 69 K CB 0.453 33.008 32.500 0.091 0.000 0.913 69 K HN 0.101 nan 8.250 nan 0.000 0.563 70 T N 3.621 118.202 114.554 0.045 0.000 2.947 70 T HA 0.355 4.705 4.350 0.000 0.000 0.337 70 T C -2.718 171.966 174.700 -0.027 0.000 1.139 70 T CA -1.632 60.477 62.100 0.016 0.000 0.992 70 T CB 1.236 70.104 68.868 0.000 0.000 1.043 70 T HN -0.003 nan 8.240 nan 0.000 0.498 71 P HA 0.188 nan 4.420 nan 0.000 0.262 71 P C 0.982 178.243 177.300 -0.066 0.000 1.182 71 P CA 0.825 63.906 63.100 -0.032 0.000 0.761 71 P CB 0.242 31.931 31.700 -0.017 0.000 0.795 72 G N 2.133 110.894 108.800 -0.064 0.000 2.295 72 G HA2 -0.070 3.890 3.960 0.000 0.000 0.287 72 G HA3 -0.070 3.890 3.960 0.000 0.000 0.287 72 G C 0.381 175.201 174.900 -0.134 0.000 1.055 72 G CA -0.071 44.978 45.100 -0.084 0.000 0.922 72 G HN 0.805 nan 8.290 nan 0.000 0.503 73 A N -1.223 121.517 122.820 -0.133 0.000 2.271 73 A HA 0.925 5.245 4.320 0.000 0.000 0.288 73 A C 0.490 177.976 177.584 -0.164 0.000 1.094 73 A CA 0.108 52.032 52.037 -0.188 0.000 0.828 73 A CB 1.857 20.771 19.000 -0.143 0.000 1.091 73 A HN 1.941 nan 8.150 nan 0.000 0.493 74 V N 1.203 120.994 119.914 -0.204 0.000 2.638 74 V HA 0.581 4.701 4.120 0.000 0.000 0.306 74 V C -0.813 175.161 176.094 -0.199 0.000 1.052 74 V CA -0.798 61.399 62.300 -0.172 0.000 0.885 74 V CB 1.815 33.542 31.823 -0.160 0.000 0.999 74 V HN 0.865 nan 8.190 nan 0.000 0.424 75 N N 4.984 123.575 118.700 -0.183 0.000 3.083 75 N HA 0.453 5.193 4.740 0.000 0.000 0.260 75 N C 0.930 176.217 175.510 -0.372 0.000 1.163 75 N CA 0.370 53.297 53.050 -0.205 0.000 1.060 75 N CB 1.052 39.449 38.487 -0.149 0.000 1.345 75 N HN 0.914 nan 8.380 nan 0.000 0.515 76 A N 1.062 123.712 122.820 -0.283 0.000 2.019 76 A HA -0.111 4.209 4.320 0.000 0.000 0.219 76 A C 2.001 179.524 177.584 -0.101 0.000 1.164 76 A CA 0.955 52.858 52.037 -0.223 0.000 0.644 76 A CB -0.379 18.508 19.000 -0.188 0.000 0.805 76 A HN 0.684 nan 8.150 nan 0.000 0.449 77 c N -2.346 116.275 118.600 0.034 0.000 2.563 77 c HA 0.234 4.804 4.570 0.000 0.000 0.268 77 c C 0.659 174.822 174.090 0.122 0.000 1.365 77 c CA 0.249 56.666 56.329 0.147 0.000 1.754 77 c CB -1.541 41.092 42.510 0.203 0.000 1.932 77 c HN 0.817 nan 8.230 nan 0.000 0.536 78 H N -0.734 118.389 119.070 0.090 0.000 2.819 78 H HA -0.113 4.443 4.556 0.000 0.000 0.323 78 H C -0.471 174.883 175.328 0.045 0.000 1.243 78 H CA 0.515 56.595 56.048 0.053 0.000 1.163 78 H CB -1.750 28.039 29.762 0.045 0.000 1.493 78 H HN 0.431 nan 8.280 nan 0.000 0.434 79 L N -0.492 120.782 121.223 0.084 0.000 2.415 79 L HA 0.496 4.836 4.340 0.000 0.000 0.256 79 L C 0.231 177.110 176.870 0.016 0.000 1.010 79 L CA -0.981 53.894 54.840 0.060 0.000 0.826 79 L CB 2.259 44.358 42.059 0.066 0.000 1.405 79 L HN 0.202 nan 8.230 nan 0.000 0.410 80 S N -0.529 115.167 115.700 -0.006 0.000 2.537 80 S HA 0.130 4.600 4.470 0.000 0.000 0.275 80 S C 1.046 175.583 174.600 -0.106 0.000 1.272 80 S CA -0.685 57.485 58.200 -0.050 0.000 1.050 80 S CB 1.074 64.249 63.200 -0.040 0.000 0.961 80 S HN 0.703 nan 8.310 nan 0.000 0.496 81 c N 3.419 121.883 118.600 -0.227 0.000 2.411 81 c HA -0.086 4.484 4.570 0.000 0.000 0.279 81 c C 3.041 176.902 174.090 -0.380 0.000 1.288 81 c CA 1.264 57.319 56.329 -0.457 0.000 1.764 81 c CB -1.947 39.896 42.510 -1.112 0.000 1.974 81 c HN 1.029 nan 8.230 nan 0.000 0.498 82 S N 1.816 117.373 115.700 -0.239 0.000 2.399 82 S HA -0.109 4.362 4.470 0.000 0.000 0.231 82 S C 1.940 176.521 174.600 -0.031 0.000 1.022 82 S CA 1.384 59.527 58.200 -0.095 0.000 0.983 82 S CB -0.494 62.678 63.200 -0.047 0.000 0.803 82 S HN 0.633 nan 8.310 nan 0.000 0.480 83 A N 1.579 124.379 122.820 -0.033 0.000 2.070 83 A HA 0.204 4.524 4.320 0.000 0.000 0.220 83 A C 2.056 179.657 177.584 0.027 0.000 1.159 83 A CA 1.117 53.156 52.037 0.003 0.000 0.656 83 A CB -0.690 18.314 19.000 0.008 0.000 0.800 83 A HN 0.625 nan 8.150 nan 0.000 0.453 84 L N -0.991 120.250 121.223 0.030 0.000 2.629 84 L HA 0.213 4.553 4.340 0.000 0.000 0.230 84 L C 0.491 177.429 176.870 0.114 0.000 1.151 84 L CA 0.115 55.008 54.840 0.088 0.000 0.924 84 L CB -0.089 42.051 42.059 0.134 0.000 1.137 84 L HN 0.317 nan 8.230 nan 0.000 0.457 85 L N -0.621 120.656 121.223 0.090 0.000 3.202 85 L HA 0.257 4.597 4.340 0.000 0.000 0.278 85 L C -0.078 176.828 176.870 0.061 0.000 1.268 85 L CA -0.140 54.761 54.840 0.102 0.000 1.034 85 L CB 0.316 42.456 42.059 0.136 0.000 1.407 85 L HN 0.167 nan 8.230 nan 0.000 0.581 86 Q N -0.051 119.779 119.800 0.049 0.000 2.257 86 Q HA 0.217 4.557 4.340 0.000 0.000 0.262 86 Q C 0.295 176.309 176.000 0.024 0.000 0.997 86 Q CA -0.496 55.324 55.803 0.028 0.000 0.873 86 Q CB 1.921 30.673 28.738 0.023 0.000 1.312 86 Q HN 0.039 nan 8.270 nan 0.000 0.450 87 D N 0.563 120.957 120.400 -0.011 0.000 2.190 87 D HA -0.152 4.488 4.640 0.000 0.000 0.200 87 D C 0.352 176.656 176.300 0.006 0.000 0.992 87 D CA 1.143 55.110 54.000 -0.054 0.000 0.854 87 D CB 0.232 40.974 40.800 -0.096 0.000 0.936 87 D HN 0.371 nan 8.370 nan 0.000 0.462 88 N N 1.310 120.027 118.700 0.028 0.000 2.415 88 N HA 0.019 4.759 4.740 0.000 0.000 0.246 88 N C 0.776 176.329 175.510 0.072 0.000 1.078 88 N CA -0.204 52.878 53.050 0.053 0.000 0.942 88 N CB 0.387 38.891 38.487 0.027 0.000 1.140 88 N HN 0.135 nan 8.380 nan 0.000 0.501 89 I N 1.160 121.795 120.570 0.108 0.000 3.749 89 I HA 0.229 4.399 4.170 0.000 0.000 0.314 89 I C 1.349 177.486 176.117 0.033 0.000 1.278 89 I CA -0.344 61.003 61.300 0.079 0.000 1.158 89 I CB -0.094 37.952 38.000 0.076 0.000 1.018 89 I HN 0.303 nan 8.210 nan 0.000 0.435 90 A N 2.377 125.210 122.820 0.021 0.000 1.851 90 A HA -0.245 4.075 4.320 0.000 0.000 0.216 90 A C 1.767 179.347 177.584 -0.007 0.000 1.195 90 A CA 2.489 54.521 52.037 -0.007 0.000 0.622 90 A CB -0.890 18.108 19.000 -0.003 0.000 0.831 90 A HN 0.530 nan 8.150 nan 0.000 0.444 91 D N -0.002 120.406 120.400 0.014 0.000 2.149 91 D HA 0.010 4.650 4.640 0.000 0.000 0.198 91 D C 2.135 178.456 176.300 0.035 0.000 0.990 91 D CA 1.514 55.527 54.000 0.022 0.000 0.839 91 D CB -0.217 40.601 40.800 0.031 0.000 0.948 91 D HN 0.476 nan 8.370 nan 0.000 0.460 92 A N 0.374 123.228 122.820 0.058 0.000 1.877 92 A HA -0.143 4.177 4.320 0.000 0.000 0.216 92 A C 2.396 180.040 177.584 0.100 0.000 1.186 92 A CA 1.099 53.204 52.037 0.114 0.000 0.620 92 A CB -0.908 18.173 19.000 0.135 0.000 0.822 92 A HN 0.146 nan 8.150 nan 0.000 0.443 93 V N -0.085 119.842 119.914 0.022 0.000 2.287 93 V HA -0.276 3.844 4.120 0.000 0.000 0.248 93 V C 3.073 179.017 176.094 -0.250 0.000 1.053 93 V CA 2.035 64.241 62.300 -0.156 0.000 1.027 93 V CB -1.157 30.547 31.823 -0.198 0.000 0.646 93 V HN 0.630 nan 8.190 nan 0.000 0.447 94 A N -1.443 121.287 122.820 -0.150 0.000 1.940 94 A HA -0.302 4.018 4.320 0.000 0.000 0.219 94 A C 2.399 179.926 177.584 -0.095 0.000 1.176 94 A CA 2.186 54.141 52.037 -0.137 0.000 0.631 94 A CB -1.116 17.849 19.000 -0.059 0.000 0.814 94 A HN 0.623 nan 8.150 nan 0.000 0.446 95 c N -1.039 117.540 118.600 -0.036 0.000 2.466 95 c HA 0.206 4.776 4.570 0.000 0.000 0.278 95 c C 3.193 177.234 174.090 -0.081 0.000 1.288 95 c CA 0.970 57.303 56.329 0.006 0.000 1.722 95 c CB -1.275 41.288 42.510 0.089 0.000 2.017 95 c HN 0.687 nan 8.230 nan 0.000 0.488 96 A N 0.435 123.191 122.820 -0.106 0.000 1.940 96 A HA -0.217 4.103 4.320 0.000 0.000 0.219 96 A C 2.193 179.700 177.584 -0.128 0.000 1.176 96 A CA 1.973 53.925 52.037 -0.142 0.000 0.631 96 A CB -0.599 18.029 19.000 -0.620 0.000 0.814 96 A HN 0.766 nan 8.150 nan 0.000 0.446 97 K N -1.035 119.195 120.400 -0.283 0.000 2.026 97 K HA -0.189 4.131 4.320 0.000 0.000 0.208 97 K C 2.348 178.956 176.600 0.014 0.000 1.048 97 K CA 1.586 57.726 56.287 -0.245 0.000 0.929 97 K CB -0.174 31.932 32.500 -0.656 0.000 0.713 97 K HN 0.346 nan 8.250 nan 0.000 0.439 98 R N 1.404 121.879 120.500 -0.041 0.000 2.091 98 R HA -0.115 4.225 4.340 0.000 0.000 0.238 98 R C 1.867 178.072 176.300 -0.159 0.000 1.136 98 R CA 1.398 57.508 56.100 0.017 0.000 0.959 98 R CB -0.794 29.567 30.300 0.101 0.000 0.856 98 R HN -0.008 nan 8.270 nan 0.000 0.437 99 V N 0.500 120.116 119.914 -0.497 0.000 2.295 99 V HA -0.217 3.903 4.120 0.000 0.000 0.246 99 V C 2.158 177.995 176.094 -0.428 0.000 1.049 99 V CA 1.864 63.540 62.300 -1.040 0.000 1.024 99 V CB -0.633 30.526 31.823 -1.107 0.000 0.648 99 V HN 0.461 nan 8.190 nan 0.000 0.447 100 V N -1.835 118.020 119.914 -0.099 0.000 3.592 100 V HA 0.091 4.211 4.120 0.000 0.000 0.272 100 V C 1.985 178.098 176.094 0.032 0.000 1.228 100 V CA 1.100 63.399 62.300 -0.001 0.000 1.173 100 V CB -0.951 30.930 31.823 0.096 0.000 0.873 100 V HN 0.389 nan 8.190 nan 0.000 0.476 101 R N -0.075 120.459 120.500 0.057 0.000 2.246 101 R HA 0.144 4.484 4.340 0.000 0.000 0.199 101 R C 0.316 176.651 176.300 0.058 0.000 0.984 101 R CA 0.151 56.296 56.100 0.074 0.000 1.015 101 R CB 0.095 30.469 30.300 0.123 0.000 0.930 101 R HN 0.529 nan 8.270 nan 0.000 0.475 102 D N -0.112 120.328 120.400 0.067 0.000 2.371 102 D HA 0.050 4.690 4.640 0.000 0.000 0.242 102 D C -1.488 174.826 176.300 0.025 0.000 1.218 102 D CA -1.780 52.272 54.000 0.087 0.000 0.945 102 D CB 0.668 41.580 40.800 0.187 0.000 1.137 102 D HN -0.192 nan 8.370 nan 0.000 0.464 103 P HA -0.186 nan 4.420 nan 0.000 0.217 103 P C 0.960 178.247 177.300 -0.022 0.000 1.151 103 P CA 1.529 64.625 63.100 -0.005 0.000 0.849 103 P CB 0.038 31.736 31.700 -0.003 0.000 0.787 104 Q N -0.876 118.908 119.800 -0.028 0.000 2.444 104 Q HA 0.140 4.480 4.340 0.000 0.000 0.206 104 Q C 1.261 177.217 176.000 -0.073 0.000 0.948 104 Q CA 0.588 56.367 55.803 -0.041 0.000 0.946 104 Q CB -0.645 28.072 28.738 -0.036 0.000 1.027 104 Q HN 0.105 nan 8.270 nan 0.000 0.513 105 G N 2.488 111.237 108.800 -0.086 0.000 2.634 105 G HA2 -0.408 3.552 3.960 0.000 0.000 0.309 105 G HA3 -0.408 3.552 3.960 0.000 0.000 0.309 105 G C 0.461 175.255 174.900 -0.177 0.000 1.265 105 G CA 0.402 45.424 45.100 -0.131 0.000 0.998 105 G HN 0.530 nan 8.290 nan 0.000 0.551 106 I N 1.393 121.767 120.570 -0.326 0.000 3.176 106 I HA 0.091 4.261 4.170 0.000 0.000 0.275 106 I C 2.530 178.491 176.117 -0.261 0.000 1.298 106 I CA 0.836 61.873 61.300 -0.438 0.000 1.445 106 I CB -0.171 37.149 38.000 -1.134 0.000 1.075 106 I HN 0.446 nan 8.210 nan 0.000 0.482 107 R N 0.305 120.732 120.500 -0.121 0.000 2.323 107 R HA 0.051 4.391 4.340 0.000 0.000 0.198 107 R C 2.206 178.571 176.300 0.109 0.000 0.988 107 R CA 0.721 56.907 56.100 0.143 0.000 1.041 107 R CB -0.173 30.208 30.300 0.135 0.000 0.926 107 R HN 0.380 nan 8.270 nan 0.000 0.476 108 A N 0.793 123.598 122.820 -0.025 0.000 1.978 108 A HA -0.130 4.190 4.320 0.000 0.000 0.220 108 A C 0.396 177.905 177.584 -0.124 0.000 1.170 108 A CA 0.621 52.556 52.037 -0.170 0.000 0.636 108 A CB -0.176 18.561 19.000 -0.438 0.000 0.810 108 A HN 0.297 nan 8.150 nan 0.000 0.448 109 W N 0.537 121.878 121.300 0.068 0.000 2.387 109 W HA 0.360 5.020 4.660 -0.000 0.000 0.310 109 W C 0.787 177.412 176.519 0.177 0.000 1.181 109 W CA -0.771 56.656 57.345 0.135 0.000 1.333 109 W CB 0.845 30.408 29.460 0.171 0.000 1.286 109 W HN 0.036 nan 8.180 nan 0.000 0.455 110 V N 4.005 124.101 119.914 0.303 0.000 2.287 110 V HA -0.361 3.759 4.120 0.000 0.000 0.248 110 V C 2.378 178.572 176.094 0.165 0.000 1.053 110 V CA 2.675 65.090 62.300 0.191 0.000 1.027 110 V CB -1.235 30.662 31.823 0.124 0.000 0.646 110 V HN 0.712 nan 8.190 nan 0.000 0.447 111 A N -0.940 122.005 122.820 0.208 0.000 1.948 111 A HA -0.308 4.012 4.320 0.000 0.000 0.220 111 A C 1.957 179.574 177.584 0.055 0.000 1.177 111 A CA 2.196 54.304 52.037 0.118 0.000 0.636 111 A CB -0.952 18.174 19.000 0.210 0.000 0.815 111 A HN 0.760 nan 8.150 nan 0.000 0.449 112 W N 0.592 121.935 121.300 0.072 0.000 2.381 112 W HA -0.129 4.532 4.660 0.000 0.000 0.301 112 W C 2.395 178.895 176.519 -0.032 0.000 1.205 112 W CA 1.812 59.161 57.345 0.008 0.000 1.285 112 W CB -0.139 29.344 29.460 0.039 0.000 1.133 112 W HN 0.226 nan 8.180 nan 0.000 0.521 113 R N -0.069 120.457 120.500 0.043 0.000 2.081 113 R HA -0.163 4.177 4.340 0.000 0.000 0.235 113 R C 1.825 177.955 176.300 -0.284 0.000 1.131 113 R CA 1.659 57.678 56.100 -0.135 0.000 0.960 113 R CB -0.786 29.558 30.300 0.074 0.000 0.856 113 R HN 0.288 nan 8.270 nan 0.000 0.436 114 N N 0.190 118.756 118.700 -0.222 0.000 2.250 114 N HA -0.072 4.668 4.740 0.000 0.000 0.181 114 N C 1.674 176.945 175.510 -0.397 0.000 1.017 114 N CA 0.969 53.862 53.050 -0.261 0.000 0.866 114 N CB 0.010 38.378 38.487 -0.199 0.000 0.985 114 N HN 0.195 nan 8.380 nan 0.000 0.429 115 R N -0.207 119.969 120.500 -0.540 0.000 2.167 115 R HA 0.254 4.594 4.340 0.000 0.000 0.201 115 R C 1.880 177.851 176.300 -0.548 0.000 1.024 115 R CA 0.358 56.023 56.100 -0.725 0.000 1.053 115 R CB -0.343 29.123 30.300 -1.390 0.000 0.987 115 R HN 0.257 nan 8.270 nan 0.000 0.493 116 c N 0.545 118.733 118.600 -0.686 0.000 2.487 116 c HA 0.158 4.728 4.570 0.000 0.000 0.311 116 c C 1.430 175.024 174.090 -0.826 0.000 1.367 116 c CA -0.527 55.376 56.329 -0.710 0.000 1.865 116 c CB -0.311 41.658 42.510 -0.902 0.000 2.277 116 c HN 0.423 nan 8.230 nan 0.000 0.521 117 Q N 1.969 120.965 119.800 -1.340 0.000 2.283 117 Q HA -0.032 4.308 4.340 0.000 0.000 0.301 117 Q C 0.236 175.997 176.000 -0.399 0.000 1.063 117 Q CA 0.980 56.185 55.803 -0.996 0.000 0.952 117 Q CB -0.156 28.019 28.738 -0.938 0.000 1.166 117 Q HN 0.690 nan 8.270 nan 0.000 0.381 118 N N 1.436 120.018 118.700 -0.196 0.000 2.900 118 N HA -0.247 4.493 4.740 0.000 0.000 0.240 118 N C -0.867 174.593 175.510 -0.083 0.000 0.953 118 N CA 0.856 53.847 53.050 -0.098 0.000 0.950 118 N CB -0.449 37.981 38.487 -0.094 0.000 1.102 118 N HN 0.559 nan 8.380 nan 0.000 0.593 119 R N 1.019 121.455 120.500 -0.107 0.000 2.643 119 R HA 0.249 4.589 4.340 0.000 0.000 0.272 119 R C -0.445 175.858 176.300 0.005 0.000 0.995 119 R CA -0.740 55.326 56.100 -0.057 0.000 1.032 119 R CB 0.936 31.186 30.300 -0.082 0.000 1.126 119 R HN 0.061 nan 8.270 nan 0.000 0.505 120 D N 1.680 122.100 120.400 0.033 0.000 2.417 120 D HA 0.024 4.665 4.640 0.000 0.000 0.250 120 D C 0.488 176.871 176.300 0.137 0.000 1.166 120 D CA 0.198 54.239 54.000 0.067 0.000 0.881 120 D CB 1.196 42.026 40.800 0.050 0.000 1.164 120 D HN 0.383 nan 8.370 nan 0.000 0.467 121 V N 1.764 121.789 119.914 0.185 0.000 3.432 121 V HA 0.191 4.311 4.120 0.000 0.000 0.298 121 V C 1.993 178.307 176.094 0.366 0.000 1.464 121 V CA -0.315 62.208 62.300 0.372 0.000 1.046 121 V CB -0.115 31.882 31.823 0.289 0.000 0.887 121 V HN 0.421 nan 8.190 nan 0.000 0.441 122 R N 2.097 122.709 120.500 0.186 0.000 2.133 122 R HA -0.280 4.060 4.340 0.000 0.000 0.247 122 R C 2.324 178.681 176.300 0.095 0.000 1.151 122 R CA 2.365 58.544 56.100 0.130 0.000 0.971 122 R CB -0.492 29.854 30.300 0.078 0.000 0.866 122 R HN 0.874 nan 8.270 nan 0.000 0.447 123 Q N 0.018 119.829 119.800 0.018 0.000 2.217 123 Q HA -0.236 4.104 4.340 0.000 0.000 0.209 123 Q C 1.317 177.234 176.000 -0.139 0.000 0.988 123 Q CA 1.969 57.703 55.803 -0.115 0.000 0.878 123 Q CB -0.656 27.918 28.738 -0.273 0.000 0.909 123 Q HN 0.449 nan 8.270 nan 0.000 0.424 124 Y N 0.594 120.946 120.300 0.086 0.000 2.333 124 Y HA -0.085 4.465 4.550 0.000 0.000 0.290 124 Y C 2.218 178.160 175.900 0.069 0.000 1.144 124 Y CA 1.232 59.392 58.100 0.100 0.000 1.228 124 Y CB 0.164 38.709 38.460 0.141 0.000 0.985 124 Y HN 0.291 nan 8.280 nan 0.000 0.542 125 V N -3.761 116.261 119.914 0.180 0.000 3.528 125 V HA 0.216 4.336 4.120 0.000 0.000 0.294 125 V C 0.226 176.357 176.094 0.061 0.000 1.404 125 V CA -0.302 62.063 62.300 0.108 0.000 1.065 125 V CB -0.162 31.727 31.823 0.109 0.000 0.904 125 V HN -0.086 nan 8.190 nan 0.000 0.435 126 Q N 1.898 121.726 119.800 0.047 0.000 2.289 126 Q HA 0.525 4.865 4.340 0.000 0.000 0.273 126 Q C 1.302 177.311 176.000 0.015 0.000 1.029 126 Q CA 1.505 57.323 55.803 0.025 0.000 0.896 126 Q CB 0.507 29.252 28.738 0.013 0.000 1.182 126 Q HN 0.841 nan 8.270 nan 0.000 0.385 127 G N 1.127 109.935 108.800 0.013 0.000 2.284 127 G HA2 -0.331 3.630 3.960 0.000 0.000 0.230 127 G HA3 -0.331 3.630 3.960 0.000 0.000 0.230 127 G C 1.086 175.991 174.900 0.008 0.000 1.021 127 G CA 0.027 45.132 45.100 0.008 0.000 0.619 127 G HN 0.668 nan 8.290 nan 0.000 0.510 128 c N 1.837 120.443 118.600 0.010 0.000 2.422 128 c HA 0.415 4.985 4.570 0.000 0.000 0.286 128 c C 2.472 176.565 174.090 0.006 0.000 1.412 128 c CA 0.889 57.221 56.329 0.005 0.000 1.786 128 c CB -1.351 41.161 42.510 0.004 0.000 1.835 128 c HN 2.231 nan 8.230 nan 0.000 0.533 129 G N 0.736 109.542 108.800 0.010 0.000 2.221 129 G HA2 -0.150 3.810 3.960 0.000 0.000 0.265 129 G HA3 -0.150 3.810 3.960 0.000 0.000 0.265 129 G C 0.052 174.958 174.900 0.011 0.000 1.041 129 G CA 0.568 45.674 45.100 0.010 0.000 0.807 129 G HN 0.986 nan 8.290 nan 0.000 0.502 130 V N 0.000 119.923 119.914 0.015 0.000 2.409 130 V HA 0.000 4.120 4.120 0.000 0.000 0.244 130 V CA 0.000 62.310 62.300 0.016 0.000 1.235 130 V CB 0.000 31.833 31.823 0.016 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556