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 1ckf_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE SADYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.584 176.600 -0.027 0.000 0.988 1 K CA 0.000 56.231 56.287 -0.093 0.000 0.838 1 K CB 0.000 32.363 32.500 -0.228 0.000 1.064 2 V N 5.212 125.103 119.914 -0.039 0.000 2.293 2 V HA 0.402 4.524 4.120 0.005 0.000 0.275 2 V C -0.308 175.824 176.094 0.063 0.000 1.021 2 V CA -0.613 61.729 62.300 0.069 0.000 0.815 2 V CB 0.177 32.032 31.823 0.054 0.000 1.025 2 V HN 0.565 nan 8.190 nan 0.000 0.448 3 F N 2.394 122.358 119.950 0.025 0.000 2.496 3 F HA 0.234 4.763 4.527 0.004 0.000 0.344 3 F C 1.208 176.993 175.800 -0.025 0.000 1.155 3 F CA 0.196 58.172 58.000 -0.039 0.000 1.302 3 F CB 0.550 39.471 39.000 -0.133 0.000 1.159 3 F HN 0.444 nan 8.300 nan 0.000 0.595 4 E N 1.389 121.666 120.200 0.128 0.000 2.283 4 E HA 0.196 4.549 4.350 0.005 0.000 0.267 4 E C 0.961 177.524 176.600 -0.063 0.000 1.045 4 E CA -0.666 55.772 56.400 0.064 0.000 0.884 4 E CB 1.322 31.043 29.700 0.034 0.000 1.106 4 E HN 0.535 nan 8.360 nan 0.000 0.408 5 R N 1.285 121.733 120.500 -0.087 0.000 2.171 5 R HA -0.243 4.100 4.340 0.005 0.000 0.232 5 R C 1.903 178.103 176.300 -0.168 0.000 1.116 5 R CA 2.536 58.504 56.100 -0.220 0.000 0.901 5 R CB -0.620 29.691 30.300 0.020 0.000 0.850 5 R HN 0.682 nan 8.270 nan 0.000 0.431 6 c N 0.635 119.202 118.600 -0.055 0.000 2.422 6 c HA -0.064 4.508 4.570 0.005 0.000 0.279 6 c C 2.574 176.649 174.090 -0.025 0.000 1.305 6 c CA 0.921 57.231 56.329 -0.031 0.000 1.757 6 c CB -1.021 41.487 42.510 -0.004 0.000 1.962 6 c HN 0.678 nan 8.230 nan 0.000 0.499 7 E N 0.558 120.758 120.200 -0.001 0.000 2.085 7 E HA -0.248 4.105 4.350 0.005 0.000 0.194 7 E C 2.036 178.685 176.600 0.082 0.000 0.994 7 E CA 1.188 57.628 56.400 0.066 0.000 0.801 7 E CB -0.178 29.590 29.700 0.113 0.000 0.743 7 E HN 0.543 nan 8.360 nan 0.000 0.453 8 L N 0.651 121.852 121.223 -0.037 0.000 2.109 8 L HA 0.016 4.359 4.340 0.005 0.000 0.207 8 L C 2.261 178.983 176.870 -0.246 0.000 1.086 8 L CA 1.902 56.543 54.840 -0.332 0.000 0.760 8 L CB -0.573 41.087 42.059 -0.665 0.000 0.910 8 L HN 0.173 nan 8.230 nan 0.000 0.437 9 A N -0.178 122.548 122.820 -0.157 0.000 1.883 9 A HA -0.238 4.084 4.320 0.005 0.000 0.217 9 A C 2.428 179.981 177.584 -0.051 0.000 1.186 9 A CA 1.955 53.946 52.037 -0.076 0.000 0.624 9 A CB -0.552 18.432 19.000 -0.025 0.000 0.822 9 A HN 0.501 nan 8.150 nan 0.000 0.444 10 R N -1.106 119.372 120.500 -0.036 0.000 2.092 10 R HA -0.068 4.275 4.340 0.005 0.000 0.231 10 R C 2.271 178.554 176.300 -0.029 0.000 1.119 10 R CA 1.698 57.787 56.100 -0.017 0.000 0.970 10 R CB -0.706 29.594 30.300 0.000 0.000 0.864 10 R HN 0.543 nan 8.270 nan 0.000 0.440 11 T N 1.749 116.279 114.554 -0.041 0.000 2.708 11 T HA -0.098 4.255 4.350 0.005 0.000 0.266 11 T C 1.915 176.553 174.700 -0.103 0.000 1.037 11 T CA 1.036 63.108 62.100 -0.046 0.000 1.146 11 T CB -0.156 68.700 68.868 -0.020 0.000 0.865 11 T HN 0.116 nan 8.240 nan 0.000 0.435 12 L N 0.626 121.757 121.223 -0.152 0.000 2.046 12 L HA -0.106 4.237 4.340 0.005 0.000 0.208 12 L C 2.737 179.535 176.870 -0.121 0.000 1.077 12 L CA 1.411 56.148 54.840 -0.172 0.000 0.747 12 L CB -0.441 41.517 42.059 -0.167 0.000 0.896 12 L HN 0.207 nan 8.230 nan 0.000 0.432 13 K N 0.279 120.641 120.400 -0.063 0.000 2.063 13 K HA -0.184 4.139 4.320 0.005 0.000 0.208 13 K C 2.233 178.816 176.600 -0.028 0.000 1.048 13 K CA 1.336 57.608 56.287 -0.025 0.000 0.928 13 K CB 0.038 32.538 32.500 -0.000 0.000 0.713 13 K HN 0.233 nan 8.250 nan 0.000 0.442 14 R N 0.121 120.600 120.500 -0.034 0.000 2.189 14 R HA -0.025 4.317 4.340 0.005 0.000 0.223 14 R C 1.745 178.020 176.300 -0.041 0.000 1.092 14 R CA 0.706 56.790 56.100 -0.027 0.000 0.989 14 R CB -0.060 30.229 30.300 -0.018 0.000 0.876 14 R HN 0.226 nan 8.270 nan 0.000 0.457 15 L N 0.122 121.301 121.223 -0.073 0.000 2.629 15 L HA 0.199 4.542 4.340 0.005 0.000 0.230 15 L C 0.737 177.535 176.870 -0.120 0.000 1.151 15 L CA 0.063 54.843 54.840 -0.099 0.000 0.924 15 L CB 0.297 42.277 42.059 -0.131 0.000 1.137 15 L HN 0.368 nan 8.230 nan 0.000 0.457 16 G N -0.156 108.598 108.800 -0.075 0.000 2.198 16 G HA2 -0.284 3.679 3.960 0.005 0.000 0.257 16 G HA3 -0.284 3.679 3.960 0.005 0.000 0.257 16 G C 0.754 175.633 174.900 -0.035 0.000 1.042 16 G CA 0.224 45.303 45.100 -0.034 0.000 0.791 16 G HN 0.182 nan 8.290 nan 0.000 0.502 17 M N -0.135 119.404 119.600 -0.102 0.000 2.510 17 M HA 0.140 4.622 4.480 0.005 0.000 0.256 17 M C 0.827 177.251 176.300 0.207 0.000 1.132 17 M CA 0.115 55.338 55.300 -0.129 0.000 1.105 17 M CB -0.345 31.906 32.600 -0.581 0.000 1.375 17 M HN 0.227 nan 8.290 nan 0.000 0.477 18 D N 1.441 121.932 120.400 0.152 0.000 2.368 18 D HA 0.260 4.903 4.640 0.005 0.000 0.268 18 D C 1.198 177.615 176.300 0.195 0.000 1.298 18 D CA 1.202 55.315 54.000 0.187 0.000 0.938 18 D CB 0.165 41.032 40.800 0.111 0.000 1.101 18 D HN 0.590 nan 8.370 nan 0.000 0.509 19 G N 3.751 112.685 108.800 0.223 0.000 2.148 19 G HA2 -0.344 3.619 3.960 0.005 0.000 0.254 19 G HA3 -0.344 3.619 3.960 0.005 0.000 0.254 19 G C 0.325 175.322 174.900 0.163 0.000 0.981 19 G CA 0.197 45.386 45.100 0.147 0.000 0.670 19 G HN 0.605 nan 8.290 nan 0.000 0.528 20 Y N 2.462 122.877 120.300 0.191 0.000 2.745 20 Y HA 0.308 4.861 4.550 0.005 0.000 0.335 20 Y C 1.533 177.510 175.900 0.129 0.000 1.212 20 Y CA 0.468 58.670 58.100 0.171 0.000 1.535 20 Y CB 0.288 38.889 38.460 0.236 0.000 1.220 20 Y HN 0.370 nan 8.280 nan 0.000 0.531 21 R N 4.104 124.319 120.500 -0.476 0.000 3.516 21 R HA -0.219 4.124 4.340 0.005 0.000 0.271 21 R C 1.049 177.258 176.300 -0.152 0.000 1.098 21 R CA 0.984 56.885 56.100 -0.332 0.000 0.732 21 R CB -2.222 27.870 30.300 -0.347 0.000 1.152 21 R HN 1.419 nan 8.270 nan 0.000 0.455 22 G N -0.554 108.189 108.800 -0.095 0.000 2.184 22 G HA2 -0.330 3.633 3.960 0.005 0.000 0.264 22 G HA3 -0.330 3.633 3.960 0.005 0.000 0.264 22 G C 0.283 175.137 174.900 -0.078 0.000 0.975 22 G CA 0.361 45.420 45.100 -0.068 0.000 0.642 22 G HN 0.431 nan 8.290 nan 0.000 0.536 23 I N 2.655 123.173 120.570 -0.087 0.000 2.304 23 I HA 0.384 4.556 4.170 0.005 0.000 0.291 23 I C 1.246 177.314 176.117 -0.082 0.000 1.018 23 I CA -0.152 61.013 61.300 -0.225 0.000 1.260 23 I CB 1.342 38.990 38.000 -0.586 0.000 1.390 23 I HN 0.329 nan 8.210 nan 0.000 0.475 24 S N 5.500 121.164 115.700 -0.060 0.000 2.589 24 S HA 0.125 4.598 4.470 0.005 0.000 0.265 24 S C 0.974 175.650 174.600 0.127 0.000 1.342 24 S CA -0.606 57.627 58.200 0.056 0.000 1.005 24 S CB 1.150 64.385 63.200 0.059 0.000 0.909 24 S HN 0.563 nan 8.310 nan 0.000 0.555 25 L N 1.919 123.268 121.223 0.211 0.000 2.046 25 L HA 0.040 4.383 4.340 0.005 0.000 0.208 25 L C 2.790 179.795 176.870 0.225 0.000 1.077 25 L CA 2.335 57.342 54.840 0.278 0.000 0.747 25 L CB -1.617 40.548 42.059 0.178 0.000 0.896 25 L HN 0.983 nan 8.230 nan 0.000 0.432 26 A N -0.865 122.058 122.820 0.170 0.000 1.978 26 A HA -0.233 4.090 4.320 0.005 0.000 0.220 26 A C 2.142 179.812 177.584 0.143 0.000 1.170 26 A CA 1.891 54.041 52.037 0.190 0.000 0.636 26 A CB -0.677 18.444 19.000 0.202 0.000 0.810 26 A HN 0.584 nan 8.150 nan 0.000 0.448 27 N N -1.017 117.744 118.700 0.102 0.000 2.106 27 N HA -0.171 4.572 4.740 0.005 0.000 0.188 27 N C 1.642 177.173 175.510 0.034 0.000 1.029 27 N CA 1.515 54.621 53.050 0.094 0.000 0.848 27 N CB -0.386 38.099 38.487 -0.004 0.000 1.007 27 N HN 0.785 nan 8.380 nan 0.000 0.423 28 W N 1.123 122.422 121.300 -0.002 0.000 2.388 28 W HA 0.020 4.683 4.660 0.004 0.000 0.294 28 W C 2.410 178.928 176.519 -0.002 0.000 1.212 28 W CA 0.074 57.373 57.345 -0.078 0.000 1.271 28 W CB -0.145 29.263 29.460 -0.088 0.000 1.126 28 W HN 0.007 nan 8.180 nan 0.000 0.535 29 M N -0.730 119.002 119.600 0.220 0.000 2.132 29 M HA -0.186 4.297 4.480 0.005 0.000 0.263 29 M C 2.225 178.486 176.300 -0.063 0.000 1.065 29 M CA 1.228 56.603 55.300 0.125 0.000 1.122 29 M CB -1.912 30.769 32.600 0.134 0.000 1.365 29 M HN 0.200 nan 8.290 nan 0.000 0.411 30 c N 0.654 119.039 118.600 -0.357 0.000 2.425 30 c HA -0.154 4.418 4.570 0.005 0.000 0.277 30 c C 2.818 176.883 174.090 -0.042 0.000 1.280 30 c CA 0.865 56.820 56.329 -0.623 0.000 1.744 30 c CB -1.255 40.962 42.510 -0.489 0.000 1.989 30 c HN 0.529 nan 8.230 nan 0.000 0.491 31 L N 2.097 123.369 121.223 0.082 0.000 1.994 31 L HA 0.080 4.423 4.340 0.005 0.000 0.208 31 L C 2.669 179.616 176.870 0.128 0.000 1.071 31 L CA 2.736 57.645 54.840 0.115 0.000 0.745 31 L CB -1.085 40.945 42.059 -0.048 0.000 0.892 31 L HN 0.328 nan 8.230 nan 0.000 0.431 32 A N -0.362 122.584 122.820 0.210 0.000 1.902 32 A HA -0.267 4.056 4.320 0.005 0.000 0.217 32 A C 2.331 179.931 177.584 0.026 0.000 1.181 32 A CA 2.075 54.228 52.037 0.193 0.000 0.623 32 A CB -0.717 18.416 19.000 0.221 0.000 0.818 32 A HN 0.506 nan 8.150 nan 0.000 0.443 33 K N -0.716 119.636 120.400 -0.080 0.000 1.991 33 K HA -0.199 4.123 4.320 0.005 0.000 0.212 33 K C 1.612 177.920 176.600 -0.485 0.000 1.049 33 K CA 2.156 58.082 56.287 -0.601 0.000 0.932 33 K CB -0.736 31.442 32.500 -0.537 0.000 0.717 33 K HN 0.625 nan 8.250 nan 0.000 0.441 34 W N 1.047 122.270 121.300 -0.128 0.000 2.467 34 W HA 0.009 4.670 4.660 0.002 0.000 0.275 34 W C 2.134 178.636 176.519 -0.028 0.000 1.239 34 W CA 0.428 57.732 57.345 -0.068 0.000 1.266 34 W CB 0.186 29.618 29.460 -0.048 0.000 1.112 34 W HN 0.156 nan 8.180 nan 0.000 0.576 35 E N -0.447 119.855 120.200 0.169 0.000 2.076 35 E HA -0.109 4.244 4.350 0.005 0.000 0.190 35 E C 1.931 178.584 176.600 0.088 0.000 0.979 35 E CA 1.799 58.290 56.400 0.151 0.000 0.807 35 E CB -0.353 29.439 29.700 0.154 0.000 0.761 35 E HN 0.321 nan 8.360 nan 0.000 0.454 36 S N -2.573 113.133 115.700 0.011 0.000 2.820 36 S HA 0.312 4.784 4.470 0.005 0.000 0.265 36 S C 1.165 175.713 174.600 -0.087 0.000 1.043 36 S CA 0.437 58.629 58.200 -0.013 0.000 1.245 36 S CB 0.914 64.118 63.200 0.007 0.000 1.187 36 S HN 0.228 nan 8.310 nan 0.000 0.673 37 G N 1.511 110.171 108.800 -0.233 0.000 2.246 37 G HA2 -0.281 3.682 3.960 0.005 0.000 0.273 37 G HA3 -0.281 3.682 3.960 0.005 0.000 0.273 37 G C 0.229 174.960 174.900 -0.282 0.000 1.055 37 G CA 0.047 44.906 45.100 -0.400 0.000 0.851 37 G HN 0.969 nan 8.290 nan 0.000 0.500 38 Y N -3.190 117.081 120.300 -0.048 0.000 4.177 38 Y HA -0.204 4.350 4.550 0.006 0.000 0.227 38 Y C 0.852 176.786 175.900 0.057 0.000 1.154 38 Y CA 0.464 58.552 58.100 -0.020 0.000 1.887 38 Y CB -2.251 36.230 38.460 0.036 0.000 1.594 38 Y HN 0.763 nan 8.280 nan 0.000 0.668 39 N N 0.835 119.609 118.700 0.124 0.000 2.457 39 N HA 0.293 5.035 4.740 0.005 0.000 0.250 39 N C 0.980 176.533 175.510 0.073 0.000 0.982 39 N CA 0.352 53.461 53.050 0.098 0.000 0.941 39 N CB 1.128 39.644 38.487 0.048 0.000 1.120 39 N HN 0.231 nan 8.380 nan 0.000 0.505 40 T N 1.208 115.821 114.554 0.099 0.000 3.035 40 T HA -0.118 4.235 4.350 0.005 0.000 0.268 40 T C 1.153 175.893 174.700 0.065 0.000 1.109 40 T CA 0.872 63.014 62.100 0.070 0.000 1.119 40 T CB -0.128 68.803 68.868 0.106 0.000 0.900 40 T HN 0.673 nan 8.240 nan 0.000 0.503 41 R N 1.174 121.711 120.500 0.061 0.000 2.427 41 R HA 0.692 5.034 4.340 0.005 0.000 0.262 41 R C 0.657 176.994 176.300 0.062 0.000 0.943 41 R CA -0.101 56.039 56.100 0.066 0.000 1.081 41 R CB -0.286 30.044 30.300 0.049 0.000 1.166 41 R HN 0.288 nan 8.270 nan 0.000 0.534 42 A N 1.275 124.129 122.820 0.056 0.000 2.477 42 A HA 0.400 4.723 4.320 0.005 0.000 0.246 42 A C 0.220 177.827 177.584 0.038 0.000 1.078 42 A CA 0.417 52.480 52.037 0.043 0.000 0.770 42 A CB 0.136 19.160 19.000 0.041 0.000 1.011 42 A HN 0.545 nan 8.150 nan 0.000 0.494 43 T N -0.304 114.253 114.554 0.005 0.000 2.883 43 T HA 0.665 5.018 4.350 0.005 0.000 0.301 43 T C -0.914 173.758 174.700 -0.046 0.000 1.158 43 T CA -0.904 61.154 62.100 -0.069 0.000 1.007 43 T CB 1.641 70.445 68.868 -0.106 0.000 1.186 43 T HN 0.710 nan 8.240 nan 0.000 0.499 44 N N 0.071 118.723 118.700 -0.081 0.000 2.503 44 N HA 0.417 5.160 4.740 0.005 0.000 0.287 44 N C -2.189 173.335 175.510 0.022 0.000 1.096 44 N CA -0.628 52.420 53.050 -0.003 0.000 0.936 44 N CB 1.484 39.982 38.487 0.018 0.000 1.570 44 N HN 0.774 nan 8.380 nan 0.000 0.504 45 Y N 2.901 123.163 120.300 -0.063 0.000 2.323 45 Y HA 0.496 5.048 4.550 0.003 0.000 0.331 45 Y C -0.677 175.215 175.900 -0.013 0.000 1.092 45 Y CA -0.759 57.313 58.100 -0.046 0.000 1.150 45 Y CB 0.868 39.309 38.460 -0.031 0.000 1.200 45 Y HN 0.479 nan 8.280 nan 0.000 0.472 46 N N 5.644 123.964 118.700 -0.634 0.000 2.699 46 N HA 0.260 5.003 4.740 0.005 0.000 0.232 46 N C 0.443 175.431 175.510 -0.870 0.000 1.027 46 N CA 0.253 52.999 53.050 -0.507 0.000 0.920 46 N CB 1.624 39.963 38.487 -0.246 0.000 1.148 46 N HN 0.856 nan 8.380 nan 0.000 0.509 47 A N 1.791 124.178 122.820 -0.721 0.000 2.024 47 A HA -0.076 4.246 4.320 0.005 0.000 0.220 47 A C 2.070 179.518 177.584 -0.226 0.000 1.164 47 A CA 1.853 53.617 52.037 -0.456 0.000 0.643 47 A CB -0.546 18.402 19.000 -0.087 0.000 0.806 47 A HN 0.590 nan 8.150 nan 0.000 0.451 48 G N 0.403 109.091 108.800 -0.188 0.000 2.418 48 G HA2 -0.220 3.742 3.960 0.005 0.000 0.217 48 G HA3 -0.220 3.742 3.960 0.005 0.000 0.217 48 G C 1.087 175.934 174.900 -0.088 0.000 1.158 48 G CA 1.420 46.459 45.100 -0.102 0.000 0.771 48 G HN 0.704 nan 8.290 nan 0.000 0.545 49 D N -1.575 118.754 120.400 -0.119 0.000 2.503 49 D HA 0.051 4.694 4.640 0.005 0.000 0.218 49 D C 0.911 177.166 176.300 -0.075 0.000 1.183 49 D CA -0.461 53.492 54.000 -0.078 0.000 0.827 49 D CB -0.224 40.541 40.800 -0.059 0.000 1.034 49 D HN 0.276 nan 8.370 nan 0.000 0.510 50 R N 0.030 120.457 120.500 -0.121 0.000 3.770 50 R HA -0.144 4.199 4.340 0.005 0.000 0.305 50 R C 0.030 176.379 176.300 0.081 0.000 1.184 50 R CA 0.976 57.084 56.100 0.013 0.000 0.823 50 R CB -2.842 27.515 30.300 0.095 0.000 1.285 50 R HN 0.516 nan 8.270 nan 0.000 0.499 51 S N -0.619 115.063 115.700 -0.029 0.000 2.767 51 S HA 0.930 5.403 4.470 0.005 0.000 0.300 51 S C -0.094 174.566 174.600 0.100 0.000 1.123 51 S CA -0.229 58.006 58.200 0.057 0.000 0.992 51 S CB 2.781 65.988 63.200 0.012 0.000 1.138 51 S HN 0.501 nan 8.310 nan 0.000 0.550 52 A N 0.369 123.283 122.820 0.156 0.000 2.572 52 A HA 0.679 5.002 4.320 0.005 0.000 0.295 52 A C -1.884 175.697 177.584 -0.005 0.000 1.072 52 A CA -0.846 51.220 52.037 0.048 0.000 0.691 52 A CB 1.251 20.238 19.000 -0.021 0.000 1.291 52 A HN 0.760 nan 8.150 nan 0.000 0.404 53 D N 0.774 121.095 120.400 -0.132 0.000 2.193 53 D HA 0.559 5.202 4.640 0.005 0.000 0.244 53 D C -1.453 174.743 176.300 -0.174 0.000 1.064 53 D CA 0.654 54.663 54.000 0.014 0.000 0.845 53 D CB 1.134 41.986 40.800 0.088 0.000 1.148 53 D HN 0.382 nan 8.370 nan 0.000 0.464 54 Y N 0.366 120.774 120.300 0.179 0.000 2.391 54 Y HA 0.513 5.067 4.550 0.006 0.000 0.341 54 Y C 1.107 177.089 175.900 0.137 0.000 0.965 54 Y CA -0.415 57.772 58.100 0.145 0.000 1.067 54 Y CB 2.161 40.702 38.460 0.134 0.000 1.199 54 Y HN 0.656 nan 8.280 nan 0.000 0.450 55 G N 1.917 110.857 108.800 0.234 0.000 2.681 55 G HA2 -0.293 3.670 3.960 0.005 0.000 0.220 55 G HA3 -0.293 3.670 3.960 0.005 0.000 0.220 55 G C 0.589 175.517 174.900 0.047 0.000 1.353 55 G CA -0.098 45.079 45.100 0.129 0.000 0.872 55 G HN 0.857 nan 8.290 nan 0.000 0.557 56 I N -0.873 119.637 120.570 -0.099 0.000 2.454 56 I HA 0.023 4.196 4.170 0.005 0.000 0.254 56 I C 1.873 177.828 176.117 -0.270 0.000 1.156 56 I CA 1.754 62.898 61.300 -0.260 0.000 1.433 56 I CB -0.149 37.568 38.000 -0.471 0.000 1.082 56 I HN 0.368 nan 8.210 nan 0.000 0.432 57 F N 0.491 120.469 119.950 0.048 0.000 2.678 57 F HA 0.246 4.776 4.527 0.005 0.000 0.305 57 F C 0.725 176.646 175.800 0.202 0.000 1.090 57 F CA -0.603 57.406 58.000 0.015 0.000 1.272 57 F CB -0.293 38.704 39.000 -0.005 0.000 1.060 57 F HN -0.021 nan 8.300 nan 0.000 0.576 58 Q N 1.126 121.132 119.800 0.343 0.000 2.443 58 Q HA -0.213 4.130 4.340 0.005 0.000 0.337 58 Q C -0.211 176.058 176.000 0.447 0.000 1.401 58 Q CA 0.585 56.588 55.803 0.334 0.000 0.943 58 Q CB -1.784 27.119 28.738 0.275 0.000 1.177 58 Q HN 0.451 nan 8.270 nan 0.000 0.394 59 I N 1.074 121.922 120.570 0.463 0.000 2.496 59 I HA 0.074 4.247 4.170 0.005 0.000 0.285 59 I C 1.286 177.676 176.117 0.455 0.000 1.080 59 I CA -0.017 61.543 61.300 0.434 0.000 1.404 59 I CB 0.615 38.831 38.000 0.360 0.000 1.403 59 I HN 0.176 nan 8.210 nan 0.000 0.539 60 N N 3.630 122.617 118.700 0.479 0.000 2.529 60 N HA 0.019 4.761 4.740 0.005 0.000 0.278 60 N C 0.984 176.759 175.510 0.442 0.000 1.146 60 N CA -0.094 53.227 53.050 0.452 0.000 0.980 60 N CB 1.325 40.051 38.487 0.399 0.000 1.124 60 N HN 0.707 nan 8.380 nan 0.000 0.458 61 S N 3.235 119.139 115.700 0.340 0.000 2.515 61 S HA -0.098 4.375 4.470 0.005 0.000 0.231 61 S C 1.724 176.331 174.600 0.011 0.000 0.987 61 S CA 0.378 58.707 58.200 0.215 0.000 0.936 61 S CB -0.016 63.353 63.200 0.282 0.000 0.766 61 S HN 0.707 nan 8.310 nan 0.000 0.528 62 R N 0.033 120.464 120.500 -0.116 0.000 2.115 62 R HA -0.032 4.310 4.340 0.005 0.000 0.230 62 R C 1.063 176.941 176.300 -0.703 0.000 1.111 62 R CA 1.574 57.380 56.100 -0.489 0.000 0.976 62 R CB -0.127 29.684 30.300 -0.815 0.000 0.870 62 R HN 0.634 nan 8.270 nan 0.000 0.445 63 Y N -3.612 116.481 120.300 -0.345 0.000 2.585 63 Y HA 0.181 4.733 4.550 0.004 0.000 0.272 63 Y C 1.212 176.633 175.900 -0.799 0.000 1.119 63 Y CA -0.583 57.079 58.100 -0.729 0.000 1.255 63 Y CB -0.045 37.676 38.460 -1.231 0.000 1.284 63 Y HN 0.004 nan 8.280 nan 0.000 0.499 64 W N 0.183 121.563 121.300 0.134 0.000 2.630 64 W HA 0.266 4.929 4.660 0.004 0.000 0.275 64 W C 0.584 177.109 176.519 0.010 0.000 1.192 64 W CA 0.101 57.483 57.345 0.061 0.000 1.410 64 W CB -0.015 29.498 29.460 0.089 0.000 1.075 64 W HN -0.009 nan 8.180 nan 0.000 0.581 65 c N -0.209 118.512 118.600 0.202 0.000 2.971 65 c HA 0.685 5.258 4.570 0.005 0.000 0.310 65 c C -0.513 173.576 174.090 -0.002 0.000 1.285 65 c CA -1.345 55.027 56.329 0.072 0.000 1.593 65 c CB 0.935 43.466 42.510 0.034 0.000 2.076 65 c HN 0.204 nan 8.230 nan 0.000 0.472 66 N N 0.877 119.554 118.700 -0.038 0.000 2.419 66 N HA 0.471 5.214 4.740 0.005 0.000 0.277 66 N C -0.001 175.470 175.510 -0.065 0.000 1.006 66 N CA -0.103 52.921 53.050 -0.042 0.000 0.923 66 N CB 1.056 39.524 38.487 -0.032 0.000 1.140 66 N HN 0.860 nan 8.380 nan 0.000 0.488 67 D N 2.069 122.450 120.400 -0.032 0.000 2.503 67 D HA 0.193 4.835 4.640 0.005 0.000 0.218 67 D C 1.140 177.451 176.300 0.019 0.000 1.183 67 D CA 0.205 54.197 54.000 -0.014 0.000 0.827 67 D CB -0.391 40.447 40.800 0.063 0.000 1.034 67 D HN 0.704 nan 8.370 nan 0.000 0.510 68 G N 2.127 110.931 108.800 0.007 0.000 2.270 68 G HA2 -0.422 3.541 3.960 0.005 0.000 0.268 68 G HA3 -0.422 3.541 3.960 0.005 0.000 0.268 68 G C 0.899 175.810 174.900 0.017 0.000 0.982 68 G CA 1.003 46.108 45.100 0.008 0.000 0.628 68 G HN 0.632 nan 8.290 nan 0.000 0.544 69 K N -0.368 120.054 120.400 0.036 0.000 2.438 69 K HA 0.361 4.684 4.320 0.005 0.000 0.205 69 K C -0.111 176.523 176.600 0.057 0.000 1.033 69 K CA 0.213 56.526 56.287 0.043 0.000 1.089 69 K CB 0.558 33.085 32.500 0.045 0.000 0.857 69 K HN 0.178 nan 8.250 nan 0.000 0.522 70 T N 3.854 118.434 114.554 0.044 0.000 2.743 70 T HA 0.301 4.654 4.350 0.005 0.000 0.292 70 T C -2.658 172.033 174.700 -0.015 0.000 0.972 70 T CA -1.579 60.538 62.100 0.028 0.000 0.967 70 T CB 1.431 70.310 68.868 0.019 0.000 0.926 70 T HN 0.026 nan 8.240 nan 0.000 0.459 71 P HA 0.186 nan 4.420 nan 0.000 0.261 71 P C 1.085 178.347 177.300 -0.063 0.000 1.183 71 P CA 0.547 63.628 63.100 -0.031 0.000 0.761 71 P CB 0.158 31.845 31.700 -0.023 0.000 0.785 72 G N 2.354 111.119 108.800 -0.058 0.000 2.269 72 G HA2 -0.193 3.769 3.960 0.005 0.000 0.277 72 G HA3 -0.193 3.769 3.960 0.005 0.000 0.277 72 G C 0.553 175.383 174.900 -0.116 0.000 1.008 72 G CA 0.191 45.246 45.100 -0.075 0.000 0.774 72 G HN 0.857 nan 8.290 nan 0.000 0.511 73 A N -1.311 121.433 122.820 -0.127 0.000 2.313 73 A HA 0.842 5.165 4.320 0.005 0.000 0.261 73 A C 0.868 178.359 177.584 -0.155 0.000 1.090 73 A CA 0.332 52.257 52.037 -0.185 0.000 0.807 73 A CB 0.952 19.857 19.000 -0.159 0.000 1.055 73 A HN 1.788 nan 8.150 nan 0.000 0.492 74 V N -1.396 118.401 119.914 -0.196 0.000 3.204 74 V HA 0.753 4.876 4.120 0.005 0.000 0.316 74 V C -0.259 175.736 176.094 -0.165 0.000 1.160 74 V CA -0.861 61.341 62.300 -0.162 0.000 1.044 74 V CB 1.958 33.684 31.823 -0.162 0.000 1.136 74 V HN 0.817 nan 8.190 nan 0.000 0.455 75 N N -0.151 118.443 118.700 -0.178 0.000 2.752 75 N HA 0.517 5.260 4.740 0.005 0.000 0.260 75 N C 0.493 175.787 175.510 -0.359 0.000 1.562 75 N CA 0.233 53.174 53.050 -0.182 0.000 0.788 75 N CB 1.019 39.425 38.487 -0.135 0.000 1.192 75 N HN 0.994 nan 8.380 nan 0.000 0.503 76 A N 0.156 122.826 122.820 -0.249 0.000 1.972 76 A HA -0.094 4.228 4.320 0.005 0.000 0.219 76 A C 1.864 179.397 177.584 -0.086 0.000 1.169 76 A CA 1.188 53.104 52.037 -0.203 0.000 0.635 76 A CB -0.441 18.523 19.000 -0.061 0.000 0.810 76 A HN 0.640 nan 8.150 nan 0.000 0.446 77 c N -1.743 116.912 118.600 0.090 0.000 2.562 77 c HA 0.212 4.785 4.570 0.005 0.000 0.266 77 c C 0.591 174.791 174.090 0.184 0.000 1.382 77 c CA 0.097 56.539 56.329 0.190 0.000 1.742 77 c CB -1.977 40.664 42.510 0.218 0.000 1.812 77 c HN 0.804 nan 8.230 nan 0.000 0.559 78 H N -0.797 118.328 119.070 0.092 0.000 2.677 78 H HA -0.139 4.420 4.556 0.005 0.000 0.321 78 H C -0.472 174.881 175.328 0.043 0.000 1.171 78 H CA 0.584 56.665 56.048 0.054 0.000 1.139 78 H CB -1.801 27.988 29.762 0.045 0.000 1.515 78 H HN 0.472 nan 8.280 nan 0.000 0.423 79 L N -0.553 120.723 121.223 0.089 0.000 2.424 79 L HA 0.476 4.819 4.340 0.005 0.000 0.258 79 L C 0.304 177.179 176.870 0.009 0.000 0.995 79 L CA -1.014 53.859 54.840 0.055 0.000 0.821 79 L CB 2.189 44.283 42.059 0.057 0.000 1.383 79 L HN 0.233 nan 8.230 nan 0.000 0.410 80 S N -0.414 115.278 115.700 -0.012 0.000 2.565 80 S HA 0.095 4.568 4.470 0.005 0.000 0.276 80 S C 1.058 175.591 174.600 -0.111 0.000 1.326 80 S CA -0.659 57.508 58.200 -0.054 0.000 1.045 80 S CB 1.051 64.227 63.200 -0.042 0.000 0.918 80 S HN 0.711 nan 8.310 nan 0.000 0.505 81 c N 3.439 121.898 118.600 -0.235 0.000 2.419 81 c HA -0.019 4.554 4.570 0.005 0.000 0.283 81 c C 3.032 176.901 174.090 -0.368 0.000 1.373 81 c CA 0.975 57.016 56.329 -0.479 0.000 1.781 81 c CB -1.943 39.858 42.510 -1.181 0.000 1.886 81 c HN 1.006 nan 8.230 nan 0.000 0.520 82 S N 1.187 116.765 115.700 -0.202 0.000 2.383 82 S HA -0.171 4.302 4.470 0.005 0.000 0.229 82 S C 2.039 176.621 174.600 -0.030 0.000 1.030 82 S CA 1.576 59.731 58.200 -0.075 0.000 1.002 82 S CB -0.278 62.901 63.200 -0.036 0.000 0.829 82 S HN 0.654 nan 8.310 nan 0.000 0.467 83 A N 0.832 123.633 122.820 -0.032 0.000 2.076 83 A HA 0.099 4.422 4.320 0.005 0.000 0.220 83 A C 1.861 179.456 177.584 0.019 0.000 1.160 83 A CA 1.105 53.142 52.037 -0.000 0.000 0.653 83 A CB -0.544 18.459 19.000 0.006 0.000 0.801 83 A HN 0.618 nan 8.150 nan 0.000 0.455 84 L N -1.057 120.178 121.223 0.020 0.000 2.611 84 L HA 0.206 4.549 4.340 0.005 0.000 0.229 84 L C 0.992 177.923 176.870 0.103 0.000 1.137 84 L CA 0.027 54.910 54.840 0.073 0.000 0.901 84 L CB -0.002 42.129 42.059 0.119 0.000 1.098 84 L HN 0.305 nan 8.230 nan 0.000 0.456 85 L N -0.869 120.404 121.223 0.084 0.000 2.906 85 L HA 0.219 4.561 4.340 0.005 0.000 0.255 85 L C 0.517 177.423 176.870 0.061 0.000 1.166 85 L CA -0.110 54.789 54.840 0.098 0.000 0.977 85 L CB 0.352 42.487 42.059 0.126 0.000 1.313 85 L HN 0.290 nan 8.230 nan 0.000 0.549 86 Q N 0.020 119.847 119.800 0.045 0.000 2.368 86 Q HA 0.032 4.374 4.340 0.005 0.000 0.237 86 Q C 0.137 176.159 176.000 0.036 0.000 0.987 86 Q CA -0.434 55.388 55.803 0.032 0.000 0.896 86 Q CB 1.277 30.030 28.738 0.025 0.000 1.241 86 Q HN 0.004 nan 8.270 nan 0.000 0.485 87 D N 0.273 120.684 120.400 0.018 0.000 2.183 87 D HA -0.105 4.538 4.640 0.005 0.000 0.203 87 D C 0.185 176.512 176.300 0.046 0.000 0.969 87 D CA 0.940 54.942 54.000 0.004 0.000 0.842 87 D CB 0.060 40.831 40.800 -0.048 0.000 0.957 87 D HN 0.361 nan 8.370 nan 0.000 0.484 88 N N 1.249 119.971 118.700 0.037 0.000 2.411 88 N HA 0.014 4.757 4.740 0.005 0.000 0.259 88 N C 0.898 176.439 175.510 0.053 0.000 1.103 88 N CA -0.094 52.987 53.050 0.051 0.000 0.954 88 N CB 0.778 39.279 38.487 0.023 0.000 1.085 88 N HN 0.134 nan 8.380 nan 0.000 0.485 89 I N 1.532 122.142 120.570 0.067 0.000 3.735 89 I HA 0.166 4.339 4.170 0.005 0.000 0.310 89 I C 1.590 177.692 176.117 -0.025 0.000 1.270 89 I CA -0.216 61.083 61.300 -0.002 0.000 1.207 89 I CB -0.004 37.942 38.000 -0.090 0.000 1.013 89 I HN 0.331 nan 8.210 nan 0.000 0.452 90 A N 2.109 124.922 122.820 -0.012 0.000 1.873 90 A HA -0.239 4.083 4.320 0.005 0.000 0.218 90 A C 1.950 179.521 177.584 -0.022 0.000 1.193 90 A CA 2.385 54.406 52.037 -0.026 0.000 0.629 90 A CB -0.666 18.325 19.000 -0.016 0.000 0.826 90 A HN 0.511 nan 8.150 nan 0.000 0.447 91 D N -0.160 120.239 120.400 -0.000 0.000 2.117 91 D HA -0.026 4.617 4.640 0.005 0.000 0.198 91 D C 2.227 178.546 176.300 0.030 0.000 0.982 91 D CA 1.471 55.479 54.000 0.014 0.000 0.828 91 D CB -0.486 40.328 40.800 0.024 0.000 0.967 91 D HN 0.443 nan 8.370 nan 0.000 0.464 92 A N 0.676 123.521 122.820 0.041 0.000 1.933 92 A HA -0.119 4.204 4.320 0.005 0.000 0.218 92 A C 2.519 180.187 177.584 0.140 0.000 1.175 92 A CA 0.975 53.074 52.037 0.102 0.000 0.628 92 A CB -0.644 18.388 19.000 0.053 0.000 0.814 92 A HN 0.142 nan 8.150 nan 0.000 0.444 93 V N -0.357 119.581 119.914 0.041 0.000 2.358 93 V HA -0.203 3.920 4.120 0.005 0.000 0.246 93 V C 3.032 179.020 176.094 -0.177 0.000 1.047 93 V CA 1.814 64.068 62.300 -0.077 0.000 1.035 93 V CB -0.944 30.783 31.823 -0.160 0.000 0.658 93 V HN 0.609 nan 8.190 nan 0.000 0.452 94 A N -1.430 121.326 122.820 -0.108 0.000 1.972 94 A HA -0.279 4.044 4.320 0.005 0.000 0.219 94 A C 2.375 179.923 177.584 -0.060 0.000 1.169 94 A CA 2.045 54.022 52.037 -0.100 0.000 0.635 94 A CB -1.037 17.940 19.000 -0.039 0.000 0.810 94 A HN 0.615 nan 8.150 nan 0.000 0.446 95 c N -1.035 117.559 118.600 -0.010 0.000 2.475 95 c HA 0.290 4.863 4.570 0.005 0.000 0.279 95 c C 3.120 177.174 174.090 -0.061 0.000 1.322 95 c CA 0.860 57.201 56.329 0.019 0.000 1.734 95 c CB -1.201 41.359 42.510 0.084 0.000 2.005 95 c HN 0.665 nan 8.230 nan 0.000 0.495 96 A N 0.514 123.298 122.820 -0.060 0.000 1.933 96 A HA -0.151 4.172 4.320 0.005 0.000 0.218 96 A C 2.204 179.749 177.584 -0.066 0.000 1.175 96 A CA 1.691 53.679 52.037 -0.082 0.000 0.628 96 A CB -0.512 18.214 19.000 -0.458 0.000 0.814 96 A HN 0.756 nan 8.150 nan 0.000 0.444 97 K N -0.869 119.403 120.400 -0.212 0.000 2.057 97 K HA -0.147 4.176 4.320 0.005 0.000 0.206 97 K C 2.309 178.947 176.600 0.064 0.000 1.050 97 K CA 1.397 57.565 56.287 -0.198 0.000 0.935 97 K CB -0.154 31.967 32.500 -0.632 0.000 0.715 97 K HN 0.326 nan 8.250 nan 0.000 0.439 98 R N 1.592 122.093 120.500 0.002 0.000 2.091 98 R HA -0.120 4.223 4.340 0.005 0.000 0.238 98 R C 1.865 178.145 176.300 -0.033 0.000 1.136 98 R CA 1.451 57.590 56.100 0.065 0.000 0.959 98 R CB -0.875 29.494 30.300 0.115 0.000 0.856 98 R HN -0.017 nan 8.270 nan 0.000 0.437 99 V N 0.627 120.338 119.914 -0.338 0.000 2.287 99 V HA -0.238 3.884 4.120 0.005 0.000 0.248 99 V C 2.309 178.237 176.094 -0.277 0.000 1.053 99 V CA 1.900 63.738 62.300 -0.770 0.000 1.027 99 V CB -0.725 30.435 31.823 -1.105 0.000 0.646 99 V HN 0.471 nan 8.190 nan 0.000 0.447 100 V N -1.204 118.692 119.914 -0.030 0.000 3.305 100 V HA -0.046 4.077 4.120 0.005 0.000 0.269 100 V C 2.197 178.334 176.094 0.071 0.000 1.157 100 V CA 1.638 63.972 62.300 0.057 0.000 1.157 100 V CB -1.033 30.912 31.823 0.203 0.000 0.772 100 V HN 0.423 nan 8.190 nan 0.000 0.498 101 R N 0.152 120.718 120.500 0.109 0.000 2.280 101 R HA 0.034 4.377 4.340 0.005 0.000 0.207 101 R C 0.377 176.714 176.300 0.062 0.000 1.043 101 R CA 0.505 56.664 56.100 0.098 0.000 1.006 101 R CB -0.054 30.331 30.300 0.142 0.000 0.885 101 R HN 0.582 nan 8.270 nan 0.000 0.467 102 D N -0.464 119.971 120.400 0.059 0.000 2.383 102 D HA 0.061 4.704 4.640 0.005 0.000 0.248 102 D C -1.311 174.989 176.300 0.000 0.000 1.170 102 D CA -1.883 52.148 54.000 0.052 0.000 0.977 102 D CB 0.731 41.594 40.800 0.105 0.000 1.120 102 D HN -0.125 nan 8.370 nan 0.000 0.481 103 P HA -0.226 nan 4.420 nan 0.000 0.218 103 P C 0.938 178.211 177.300 -0.046 0.000 1.154 103 P CA 1.517 64.601 63.100 -0.026 0.000 0.872 103 P CB 0.286 31.972 31.700 -0.023 0.000 0.790 104 Q N -0.861 118.905 119.800 -0.057 0.000 2.226 104 Q HA 0.035 4.378 4.340 0.005 0.000 0.204 104 Q C 1.463 177.392 176.000 -0.118 0.000 0.975 104 Q CA 0.822 56.578 55.803 -0.079 0.000 0.866 104 Q CB -0.474 28.211 28.738 -0.088 0.000 0.915 104 Q HN 0.316 nan 8.270 nan 0.000 0.440 105 G N 1.118 109.846 108.800 -0.120 0.000 2.547 105 G HA2 -0.373 3.589 3.960 0.005 0.000 0.271 105 G HA3 -0.373 3.589 3.960 0.005 0.000 0.271 105 G C 0.467 175.231 174.900 -0.227 0.000 1.209 105 G CA 0.110 45.113 45.100 -0.162 0.000 0.959 105 G HN 0.340 nan 8.290 nan 0.000 0.563 106 I N 1.583 121.902 120.570 -0.418 0.000 2.700 106 I HA 0.022 4.195 4.170 0.005 0.000 0.261 106 I C 2.591 178.412 176.117 -0.494 0.000 1.219 106 I CA 1.790 62.715 61.300 -0.626 0.000 1.463 106 I CB -0.262 36.937 38.000 -1.335 0.000 1.092 106 I HN 0.487 nan 8.210 nan 0.000 0.452 107 R N 0.223 120.499 120.500 -0.374 0.000 2.328 107 R HA -0.016 4.327 4.340 0.005 0.000 0.207 107 R C 2.266 178.568 176.300 0.004 0.000 1.056 107 R CA 0.769 56.836 56.100 -0.054 0.000 1.016 107 R CB -0.436 29.861 30.300 -0.004 0.000 0.872 107 R HN 0.461 nan 8.270 nan 0.000 0.471 108 A N 0.800 123.549 122.820 -0.119 0.000 1.948 108 A HA -0.155 4.168 4.320 0.005 0.000 0.220 108 A C 0.398 177.833 177.584 -0.249 0.000 1.177 108 A CA 0.822 52.685 52.037 -0.289 0.000 0.636 108 A CB -0.271 18.334 19.000 -0.658 0.000 0.815 108 A HN 0.305 nan 8.150 nan 0.000 0.449 109 W N -0.085 121.215 121.300 0.001 0.000 2.331 109 W HA 0.379 5.042 4.660 0.004 0.000 0.306 109 W C 0.750 177.352 176.519 0.138 0.000 1.162 109 W CA -0.758 56.636 57.345 0.082 0.000 1.232 109 W CB 1.086 30.608 29.460 0.103 0.000 1.235 109 W HN -0.005 nan 8.180 nan 0.000 0.479 110 V N 3.774 123.857 119.914 0.282 0.000 2.407 110 V HA -0.315 3.808 4.120 0.005 0.000 0.248 110 V C 2.296 178.499 176.094 0.182 0.000 1.055 110 V CA 2.459 64.876 62.300 0.194 0.000 1.049 110 V CB -1.028 30.867 31.823 0.120 0.000 0.662 110 V HN 0.741 nan 8.190 nan 0.000 0.455 111 A N -0.833 122.120 122.820 0.221 0.000 1.940 111 A HA -0.290 4.033 4.320 0.005 0.000 0.219 111 A C 1.938 179.572 177.584 0.084 0.000 1.176 111 A CA 1.961 54.075 52.037 0.129 0.000 0.631 111 A CB -0.873 18.243 19.000 0.193 0.000 0.814 111 A HN 0.743 nan 8.150 nan 0.000 0.446 112 W N 0.699 122.034 121.300 0.058 0.000 2.355 112 W HA -0.211 4.452 4.660 0.005 0.000 0.309 112 W C 2.318 178.815 176.519 -0.036 0.000 1.206 112 W CA 2.137 59.480 57.345 -0.002 0.000 1.284 112 W CB -0.179 29.297 29.460 0.027 0.000 1.145 112 W HN 0.262 nan 8.180 nan 0.000 0.502 113 R N 0.142 120.733 120.500 0.151 0.000 2.091 113 R HA -0.186 4.157 4.340 0.005 0.000 0.238 113 R C 1.953 178.130 176.300 -0.205 0.000 1.136 113 R CA 1.922 57.999 56.100 -0.040 0.000 0.959 113 R CB -0.750 29.627 30.300 0.128 0.000 0.856 113 R HN 0.204 nan 8.270 nan 0.000 0.437 114 N N 0.148 118.749 118.700 -0.164 0.000 2.171 114 N HA -0.097 4.646 4.740 0.005 0.000 0.184 114 N C 1.230 176.524 175.510 -0.360 0.000 1.021 114 N CA 1.194 54.111 53.050 -0.222 0.000 0.854 114 N CB 0.056 38.434 38.487 -0.183 0.000 0.994 114 N HN 0.229 nan 8.380 nan 0.000 0.426 115 R N -1.090 119.120 120.500 -0.484 0.000 2.446 115 R HA 0.363 4.706 4.340 0.005 0.000 0.254 115 R C 0.914 176.916 176.300 -0.497 0.000 0.918 115 R CA 0.105 55.810 56.100 -0.657 0.000 1.069 115 R CB -0.205 29.258 30.300 -1.395 0.000 1.194 115 R HN 0.229 nan 8.270 nan 0.000 0.534 116 c N 0.266 118.505 118.600 -0.602 0.000 2.878 116 c HA 0.184 4.757 4.570 0.005 0.000 0.490 116 c C 1.209 174.796 174.090 -0.838 0.000 1.339 116 c CA -0.321 55.610 56.329 -0.664 0.000 2.353 116 c CB 0.153 42.118 42.510 -0.907 0.000 3.174 116 c HN 0.420 nan 8.230 nan 0.000 0.569 117 Q N 2.200 121.253 119.800 -1.246 0.000 2.300 117 Q HA 0.038 4.380 4.340 0.005 0.000 0.280 117 Q C -0.092 175.657 176.000 -0.419 0.000 1.033 117 Q CA 0.861 56.060 55.803 -1.006 0.000 0.903 117 Q CB -0.141 28.072 28.738 -0.875 0.000 1.195 117 Q HN 0.675 nan 8.270 nan 0.000 0.386 118 N N 1.870 120.429 118.700 -0.234 0.000 2.725 118 N HA -0.219 4.524 4.740 0.005 0.000 0.249 118 N C -1.047 174.396 175.510 -0.111 0.000 1.103 118 N CA 0.467 53.446 53.050 -0.120 0.000 0.707 118 N CB -0.329 38.100 38.487 -0.097 0.000 1.043 118 N HN 0.554 nan 8.380 nan 0.000 0.553 119 R N 0.326 120.753 120.500 -0.122 0.000 2.919 119 R HA 0.284 4.627 4.340 0.005 0.000 0.260 119 R C -0.644 175.651 176.300 -0.008 0.000 1.067 119 R CA -0.763 55.295 56.100 -0.070 0.000 1.003 119 R CB 0.752 30.999 30.300 -0.088 0.000 1.192 119 R HN -0.003 nan 8.270 nan 0.000 0.488 120 D N 2.171 122.583 120.400 0.020 0.000 2.422 120 D HA 0.071 4.714 4.640 0.005 0.000 0.227 120 D C 0.867 177.226 176.300 0.099 0.000 1.190 120 D CA -0.121 53.904 54.000 0.041 0.000 0.905 120 D CB 0.889 41.700 40.800 0.018 0.000 1.034 120 D HN 0.360 nan 8.370 nan 0.000 0.507 121 V N 2.018 122.025 119.914 0.155 0.000 3.647 121 V HA 0.181 4.304 4.120 0.005 0.000 0.279 121 V C 1.978 178.241 176.094 0.281 0.000 1.314 121 V CA -0.045 62.459 62.300 0.341 0.000 1.125 121 V CB -0.397 31.627 31.823 0.335 0.000 0.907 121 V HN 0.291 nan 8.190 nan 0.000 0.434 122 R N 1.935 122.512 120.500 0.129 0.000 2.117 122 R HA -0.239 4.103 4.340 0.005 0.000 0.243 122 R C 2.388 178.717 176.300 0.047 0.000 1.143 122 R CA 2.232 58.385 56.100 0.088 0.000 0.968 122 R CB -0.430 29.899 30.300 0.048 0.000 0.863 122 R HN 0.885 nan 8.270 nan 0.000 0.444 123 Q N -0.531 119.242 119.800 -0.045 0.000 2.297 123 Q HA -0.188 4.155 4.340 0.005 0.000 0.208 123 Q C 1.063 176.959 176.000 -0.174 0.000 0.981 123 Q CA 1.555 57.269 55.803 -0.147 0.000 0.876 123 Q CB -0.383 28.204 28.738 -0.251 0.000 0.921 123 Q HN 0.421 nan 8.270 nan 0.000 0.446 124 Y N 0.942 121.287 120.300 0.074 0.000 2.373 124 Y HA -0.061 4.491 4.550 0.004 0.000 0.293 124 Y C 2.197 178.135 175.900 0.063 0.000 1.129 124 Y CA 1.093 59.245 58.100 0.087 0.000 1.226 124 Y CB 0.288 38.822 38.460 0.123 0.000 1.000 124 Y HN 0.235 nan 8.280 nan 0.000 0.549 125 V N -3.377 116.641 119.914 0.174 0.000 3.578 125 V HA 0.186 4.308 4.120 0.005 0.000 0.290 125 V C 0.311 176.443 176.094 0.063 0.000 1.376 125 V CA -0.335 62.031 62.300 0.111 0.000 1.083 125 V CB -0.246 31.643 31.823 0.110 0.000 0.911 125 V HN -0.023 nan 8.190 nan 0.000 0.433 126 Q N 2.025 121.852 119.800 0.046 0.000 2.274 126 Q HA 0.380 4.722 4.340 0.005 0.000 0.280 126 Q C 1.419 177.430 176.000 0.018 0.000 1.047 126 Q CA 1.310 57.127 55.803 0.024 0.000 0.907 126 Q CB 0.448 29.190 28.738 0.007 0.000 1.171 126 Q HN 0.965 nan 8.270 nan 0.000 0.381 127 G N 1.761 110.571 108.800 0.017 0.000 2.179 127 G HA2 -0.322 3.641 3.960 0.005 0.000 0.260 127 G HA3 -0.322 3.641 3.960 0.005 0.000 0.260 127 G C 0.778 175.687 174.900 0.014 0.000 0.977 127 G CA 0.173 45.281 45.100 0.013 0.000 0.641 127 G HN 0.655 nan 8.290 nan 0.000 0.533 128 c N 0.896 119.507 118.600 0.019 0.000 2.562 128 c HA 0.522 5.095 4.570 0.005 0.000 0.266 128 c C 2.329 176.428 174.090 0.015 0.000 1.382 128 c CA 0.638 56.977 56.329 0.016 0.000 1.742 128 c CB -1.010 41.510 42.510 0.017 0.000 1.812 128 c HN 2.092 nan 8.230 nan 0.000 0.559 129 G N 1.252 110.063 108.800 0.017 0.000 2.198 129 G HA2 -0.159 3.804 3.960 0.005 0.000 0.257 129 G HA3 -0.159 3.804 3.960 0.005 0.000 0.257 129 G C 0.033 174.945 174.900 0.019 0.000 1.042 129 G CA 0.600 45.710 45.100 0.016 0.000 0.791 129 G HN 0.908 nan 8.290 nan 0.000 0.502 130 V N 0.000 119.929 119.914 0.025 0.000 2.409 130 V HA 0.000 4.123 4.120 0.005 0.000 0.244 130 V CA 0.000 62.318 62.300 0.030 0.000 1.235 130 V CB 0.000 31.844 31.823 0.035 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556