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 2x1x_1_E DATA FIRST_RESID 113 DATA SEQUENCE HYNTEILKSI DNEWRKTQcM PREVAIDVGK EFGVATNTFF KPPCVSVYRc DATA SEQUENCE GGCcNSEGLQ cMNTSTSYLS KTLFEITVPL SQGPKPVTIS FANHTScRcM DATA SEQUENCE SKL 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 113 H HA 0.000 nan 4.556 nan 0.000 0.296 113 H C 0.000 175.331 175.328 0.005 0.000 0.993 113 H CA 0.000 56.051 56.048 0.005 0.000 1.023 113 H CB 0.000 29.765 29.762 0.005 0.000 1.292 114 Y N 0.572 120.698 120.300 -0.290 0.000 2.483 114 Y HA -0.128 4.423 4.550 0.001 0.000 0.291 114 Y C 1.889 177.803 175.900 0.023 0.000 1.143 114 Y CA 1.756 59.778 58.100 -0.130 0.000 1.289 114 Y CB -1.354 36.995 38.460 -0.185 0.000 0.983 114 Y HN 0.616 nan 8.280 nan 0.000 0.556 115 N N -0.553 118.225 118.700 0.130 0.000 2.223 115 N HA -0.149 4.591 4.740 0.001 0.000 0.185 115 N C 1.750 177.298 175.510 0.063 0.000 1.016 115 N CA 1.444 54.555 53.050 0.101 0.000 0.863 115 N CB -0.186 38.371 38.487 0.117 0.000 0.983 115 N HN 0.584 nan 8.380 nan 0.000 0.429 116 T N 0.440 115.030 114.554 0.061 0.000 2.821 116 T HA -0.145 4.205 4.350 0.001 0.000 0.267 116 T C 2.277 176.992 174.700 0.026 0.000 1.046 116 T CA 1.692 63.817 62.100 0.042 0.000 1.139 116 T CB -0.500 68.392 68.868 0.040 0.000 0.871 116 T HN 0.527 nan 8.240 nan 0.000 0.454 117 E N 1.005 121.213 120.200 0.013 0.000 2.077 117 E HA -0.094 4.257 4.350 0.001 0.000 0.193 117 E C 1.981 178.582 176.600 0.002 0.000 0.989 117 E CA 1.285 57.685 56.400 0.001 0.000 0.800 117 E CB -0.887 28.804 29.700 -0.014 0.000 0.746 117 E HN 0.544 nan 8.360 nan 0.000 0.452 118 I N 0.194 120.768 120.570 0.006 0.000 2.286 118 I HA -0.134 4.037 4.170 0.001 0.000 0.245 118 I C 2.487 178.607 176.117 0.005 0.000 1.104 118 I CA 0.630 61.930 61.300 -0.000 0.000 1.397 118 I CB -0.018 37.984 38.000 0.004 0.000 1.072 118 I HN 0.228 nan 8.210 nan 0.000 0.417 119 L N 0.755 121.993 121.223 0.026 0.000 2.017 119 L HA -0.240 4.100 4.340 0.001 0.000 0.208 119 L C 2.539 179.437 176.870 0.047 0.000 1.073 119 L CA 1.782 56.649 54.840 0.045 0.000 0.745 119 L CB -1.320 40.773 42.059 0.057 0.000 0.894 119 L HN 0.361 nan 8.230 nan 0.000 0.432 120 K N 0.530 120.951 120.400 0.034 0.000 2.044 120 K HA -0.225 4.095 4.320 0.001 0.000 0.210 120 K C 2.151 178.766 176.600 0.025 0.000 1.049 120 K CA 2.300 58.606 56.287 0.032 0.000 0.927 120 K CB -0.146 32.367 32.500 0.021 0.000 0.713 120 K HN 0.429 nan 8.250 nan 0.000 0.443 121 S N 0.441 116.144 115.700 0.005 0.000 2.383 121 S HA -0.125 4.346 4.470 0.001 0.000 0.227 121 S C 2.248 176.828 174.600 -0.032 0.000 1.026 121 S CA 1.034 59.226 58.200 -0.013 0.000 0.981 121 S CB -0.413 62.771 63.200 -0.026 0.000 0.818 121 S HN 0.421 nan 8.310 nan 0.000 0.472 122 I N 2.002 122.546 120.570 -0.043 0.000 2.500 122 I HA -0.123 4.048 4.170 0.001 0.000 0.252 122 I C 2.503 178.604 176.117 -0.028 0.000 1.142 122 I CA 1.586 62.810 61.300 -0.127 0.000 1.451 122 I CB -0.173 37.725 38.000 -0.171 0.000 1.093 122 I HN 0.416 nan 8.210 nan 0.000 0.430 123 D N 0.508 120.987 120.400 0.132 0.000 2.117 123 D HA -0.265 4.376 4.640 0.001 0.000 0.198 123 D C 1.807 178.221 176.300 0.191 0.000 0.982 123 D CA 1.512 55.672 54.000 0.267 0.000 0.828 123 D CB -0.201 40.712 40.800 0.188 0.000 0.967 123 D HN 0.354 nan 8.370 nan 0.000 0.464 124 N N 0.425 119.183 118.700 0.096 0.000 2.149 124 N HA -0.219 4.521 4.740 0.001 0.000 0.188 124 N C 1.752 177.296 175.510 0.057 0.000 1.019 124 N CA 1.540 54.630 53.050 0.067 0.000 0.857 124 N CB -0.040 38.467 38.487 0.034 0.000 0.997 124 N HN 0.076 nan 8.380 nan 0.000 0.426 125 E N -0.501 119.707 120.200 0.013 0.000 2.047 125 E HA -0.114 4.237 4.350 0.001 0.000 0.191 125 E C 1.403 178.017 176.600 0.023 0.000 0.987 125 E CA 1.105 57.480 56.400 -0.042 0.000 0.799 125 E CB -0.310 29.288 29.700 -0.170 0.000 0.752 125 E HN 0.430 nan 8.360 nan 0.000 0.449 126 W N 1.120 122.424 121.300 0.005 0.000 2.338 126 W HA -0.103 4.557 4.660 0.001 0.000 0.304 126 W C 2.391 178.914 176.519 0.006 0.000 1.212 126 W CA 1.233 58.581 57.345 0.005 0.000 1.264 126 W CB -0.695 28.768 29.460 0.005 0.000 1.142 126 W HN 0.190 nan 8.180 nan 0.000 0.512 127 R N 0.830 121.472 120.500 0.237 0.000 2.066 127 R HA -0.155 4.185 4.340 0.001 0.000 0.232 127 R C 2.483 178.842 176.300 0.099 0.000 1.131 127 R CA 2.506 58.688 56.100 0.136 0.000 0.955 127 R CB -0.330 30.031 30.300 0.101 0.000 0.851 127 R HN 0.055 nan 8.270 nan 0.000 0.432 128 K N -0.090 120.360 120.400 0.083 0.000 2.365 128 K HA -0.052 4.269 4.320 0.001 0.000 0.199 128 K C 1.563 178.197 176.600 0.057 0.000 1.045 128 K CA 1.579 57.900 56.287 0.057 0.000 0.962 128 K CB -0.680 31.842 32.500 0.036 0.000 0.759 128 K HN 0.601 nan 8.250 nan 0.000 0.469 129 T N -0.971 113.629 114.554 0.078 0.000 3.054 129 T HA 0.085 4.436 4.350 0.001 0.000 0.255 129 T C 0.895 175.651 174.700 0.093 0.000 1.035 129 T CA -0.088 62.056 62.100 0.073 0.000 0.941 129 T CB -0.427 68.477 68.868 0.060 0.000 1.026 129 T HN 0.697 nan 8.240 nan 0.000 0.533 130 Q N 0.360 120.220 119.800 0.100 0.000 2.535 130 Q HA 0.235 4.576 4.340 0.001 0.000 0.228 130 Q C 0.051 176.089 176.000 0.063 0.000 1.062 130 Q CA -0.768 55.087 55.803 0.087 0.000 0.967 130 Q CB 0.244 29.025 28.738 0.072 0.000 1.273 130 Q HN 0.269 nan 8.270 nan 0.000 0.554 131 c N 4.328 122.957 118.600 0.049 0.000 2.610 131 c HA 0.479 5.050 4.570 0.001 0.000 0.382 131 c C -0.219 173.895 174.090 0.039 0.000 1.287 131 c CA -0.348 56.005 56.329 0.040 0.000 1.640 131 c CB -2.229 40.297 42.510 0.026 0.000 2.335 131 c HN 0.786 nan 8.230 nan 0.000 0.577 132 M N 5.777 125.408 119.600 0.052 0.000 2.644 132 M HA 0.634 5.115 4.480 0.001 0.000 0.273 132 M C -3.080 173.276 176.300 0.095 0.000 1.253 132 M CA -1.875 53.463 55.300 0.063 0.000 0.852 132 M CB 1.494 34.132 32.600 0.062 0.000 1.708 132 M HN 0.039 nan 8.290 nan 0.000 0.471 133 P HA 0.313 nan 4.420 nan 0.000 0.271 133 P C -1.433 176.030 177.300 0.272 0.000 1.220 133 P CA 0.060 63.285 63.100 0.208 0.000 0.768 133 P CB 0.417 32.236 31.700 0.198 0.000 0.848 134 R N 1.591 122.203 120.500 0.187 0.000 2.575 134 R HA 0.258 4.599 4.340 0.001 0.000 0.293 134 R C -0.233 175.854 176.300 -0.355 0.000 0.983 134 R CA -0.817 55.284 56.100 0.003 0.000 0.887 134 R CB 1.919 32.212 30.300 -0.012 0.000 1.184 134 R HN 0.452 nan 8.270 nan 0.000 0.445 135 E N 3.384 123.096 120.200 -0.813 0.000 2.328 135 E HA 0.152 4.502 4.350 0.001 0.000 0.265 135 E C -0.690 175.643 176.600 -0.446 0.000 1.057 135 E CA -0.156 55.618 56.400 -1.042 0.000 0.916 135 E CB 0.656 29.773 29.700 -0.972 0.000 0.993 135 E HN 0.394 nan 8.360 nan 0.000 0.446 136 V N 0.842 120.547 119.914 -0.348 0.000 3.040 136 V HA 0.817 4.938 4.120 0.001 0.000 0.312 136 V C -0.387 175.594 176.094 -0.187 0.000 1.115 136 V CA -0.977 61.199 62.300 -0.207 0.000 0.998 136 V CB 1.559 33.295 31.823 -0.144 0.000 1.042 136 V HN 0.684 nan 8.190 nan 0.000 0.433 137 A N 3.838 126.573 122.820 -0.141 0.000 2.328 137 A HA 0.775 5.095 4.320 0.001 0.000 0.284 137 A C -0.347 177.162 177.584 -0.126 0.000 1.160 137 A CA -0.470 51.486 52.037 -0.134 0.000 0.818 137 A CB 0.188 19.130 19.000 -0.097 0.000 1.087 137 A HN 0.760 nan 8.150 nan 0.000 0.504 138 I N 2.823 123.294 120.570 -0.166 0.000 2.362 138 I HA 0.158 4.329 4.170 0.001 0.000 0.289 138 I C -0.226 175.819 176.117 -0.121 0.000 0.994 138 I CA -0.428 60.788 61.300 -0.141 0.000 1.158 138 I CB 1.520 39.404 38.000 -0.194 0.000 1.315 138 I HN 0.696 nan 8.210 nan 0.000 0.451 139 D N 6.358 126.731 120.400 -0.044 0.000 2.382 139 D HA 0.027 4.668 4.640 0.001 0.000 0.259 139 D C 1.044 177.352 176.300 0.013 0.000 1.224 139 D CA 0.142 54.139 54.000 -0.004 0.000 0.894 139 D CB 1.472 42.292 40.800 0.034 0.000 1.127 139 D HN 0.273 nan 8.370 nan 0.000 0.487 140 V N 4.673 124.573 119.914 -0.024 0.000 2.237 140 V HA -0.142 3.978 4.120 0.001 0.000 0.245 140 V C 2.435 178.526 176.094 -0.005 0.000 1.046 140 V CA 2.081 64.352 62.300 -0.048 0.000 1.007 140 V CB -0.848 30.792 31.823 -0.305 0.000 0.638 140 V HN 0.774 nan 8.190 nan 0.000 0.445 141 G N -0.731 108.113 108.800 0.073 0.000 2.653 141 G HA2 -0.160 3.800 3.960 0.001 0.000 0.212 141 G HA3 -0.160 3.800 3.960 0.001 0.000 0.212 141 G C 1.513 176.535 174.900 0.203 0.000 1.138 141 G CA 0.416 45.685 45.100 0.283 0.000 0.782 141 G HN 0.389 nan 8.290 nan 0.000 0.535 142 K N -0.270 120.217 120.400 0.145 0.000 2.329 142 K HA 0.118 4.439 4.320 0.001 0.000 0.198 142 K C 2.082 178.752 176.600 0.118 0.000 1.085 142 K CA 0.061 56.415 56.287 0.111 0.000 0.961 142 K CB 0.133 32.681 32.500 0.079 0.000 0.971 142 K HN 0.233 nan 8.250 nan 0.000 0.502 143 E N 0.443 120.733 120.200 0.149 0.000 2.028 143 E HA -0.115 4.236 4.350 0.001 0.000 0.191 143 E C 1.841 178.556 176.600 0.191 0.000 0.988 143 E CA 0.946 57.447 56.400 0.167 0.000 0.799 143 E CB -0.173 29.666 29.700 0.232 0.000 0.755 143 E HN 0.082 nan 8.360 nan 0.000 0.447 144 F N 0.955 120.913 119.950 0.013 0.000 2.269 144 F HA 0.009 4.536 4.527 0.000 0.000 0.301 144 F C 1.395 177.214 175.800 0.032 0.000 1.082 144 F CA 1.332 59.327 58.000 -0.009 0.000 1.360 144 F CB -0.283 38.693 39.000 -0.040 0.000 1.041 144 F HN 0.150 nan 8.300 nan 0.000 0.512 145 G N 0.636 109.540 108.800 0.173 0.000 2.371 145 G HA2 -0.259 3.701 3.960 0.001 0.000 0.299 145 G HA3 -0.259 3.701 3.960 0.001 0.000 0.299 145 G C 0.898 175.849 174.900 0.086 0.000 1.014 145 G CA 0.391 45.547 45.100 0.093 0.000 1.097 145 G HN 0.632 nan 8.290 nan 0.000 0.512 146 V N -2.455 117.581 119.914 0.203 0.000 2.245 146 V HA 0.572 4.692 4.120 0.001 0.000 0.233 146 V C 1.430 177.575 176.094 0.084 0.000 1.028 146 V CA 1.981 64.408 62.300 0.213 0.000 0.991 146 V CB -0.877 31.206 31.823 0.433 0.000 0.640 146 V HN 2.271 nan 8.190 nan 0.000 0.461 147 A N -1.150 121.700 122.820 0.050 0.000 2.586 147 A HA 0.579 4.900 4.320 0.001 0.000 0.290 147 A C 0.661 178.201 177.584 -0.073 0.000 1.086 147 A CA 0.255 52.284 52.037 -0.013 0.000 0.665 147 A CB 0.444 19.437 19.000 -0.012 0.000 1.279 147 A HN 1.029 nan 8.150 nan 0.000 0.423 148 T N -1.286 113.226 114.554 -0.069 0.000 2.951 148 T HA -0.086 4.265 4.350 0.001 0.000 0.268 148 T C 0.724 175.346 174.700 -0.131 0.000 1.073 148 T CA 1.637 63.683 62.100 -0.090 0.000 1.134 148 T CB -0.420 68.419 68.868 -0.049 0.000 0.884 148 T HN 0.865 nan 8.240 nan 0.000 0.479 149 N N 0.773 119.408 118.700 -0.108 0.000 2.328 149 N HA 0.107 4.847 4.740 0.001 0.000 0.247 149 N C -0.966 174.471 175.510 -0.121 0.000 1.165 149 N CA -0.419 52.575 53.050 -0.093 0.000 0.873 149 N CB 0.639 39.105 38.487 -0.035 0.000 1.125 149 N HN 0.225 nan 8.380 nan 0.000 0.513 150 T N 0.933 115.351 114.554 -0.226 0.000 2.881 150 T HA 0.451 4.802 4.350 0.001 0.000 0.291 150 T C -1.220 173.238 174.700 -0.402 0.000 0.990 150 T CA -0.343 61.606 62.100 -0.252 0.000 0.976 150 T CB 0.899 69.650 68.868 -0.195 0.000 0.970 150 T HN -0.013 nan 8.240 nan 0.000 0.438 151 F N 2.025 121.824 119.950 -0.252 0.000 2.522 151 F HA 0.729 5.255 4.527 -0.001 0.000 0.324 151 F C -0.562 175.022 175.800 -0.359 0.000 1.077 151 F CA -1.407 56.486 58.000 -0.178 0.000 0.944 151 F CB 1.387 40.346 39.000 -0.068 0.000 1.175 151 F HN 0.456 nan 8.300 nan 0.000 0.468 152 F N 1.820 121.951 119.950 0.302 0.000 2.495 152 F HA 0.576 5.105 4.527 0.003 0.000 0.327 152 F C -0.362 175.541 175.800 0.171 0.000 1.103 152 F CA -0.930 57.185 58.000 0.193 0.000 0.949 152 F CB 1.813 40.893 39.000 0.133 0.000 1.142 152 F HN 0.091 nan 8.300 nan 0.000 0.457 153 K N 4.186 124.790 120.400 0.341 0.000 2.535 153 K HA 0.474 4.795 4.320 0.001 0.000 0.253 153 K C -2.786 173.973 176.600 0.265 0.000 0.953 153 K CA -2.320 54.110 56.287 0.240 0.000 0.863 153 K CB 1.510 34.111 32.500 0.167 0.000 1.111 153 K HN 0.094 nan 8.250 nan 0.000 0.431 154 P HA 0.223 nan 4.420 nan 0.000 0.274 154 P C -2.080 175.309 177.300 0.148 0.000 1.237 154 P CA -1.556 61.620 63.100 0.126 0.000 0.793 154 P CB 0.589 32.328 31.700 0.064 0.000 0.977 155 P HA -0.035 nan 4.420 nan 0.000 0.220 155 P C -0.194 177.139 177.300 0.056 0.000 1.148 155 P CA 1.167 64.358 63.100 0.151 0.000 0.803 155 P CB 0.184 31.959 31.700 0.126 0.000 0.782 156 C N -1.745 117.548 119.300 -0.011 0.000 3.108 156 C HA 0.678 5.139 4.460 0.001 0.000 0.321 156 C C -0.377 174.504 174.990 -0.183 0.000 1.357 156 C CA -0.641 58.314 59.018 -0.104 0.000 1.562 156 C CB 2.072 29.762 27.740 -0.085 0.000 2.003 156 C HN 0.021 nan 8.230 nan 0.000 0.460 157 V N -0.394 119.336 119.914 -0.307 0.000 2.876 157 V HA 0.791 4.911 4.120 0.001 0.000 0.312 157 V C -0.318 175.597 176.094 -0.298 0.000 1.085 157 V CA -0.310 61.770 62.300 -0.368 0.000 0.945 157 V CB 1.616 33.006 31.823 -0.722 0.000 1.017 157 V HN 0.882 nan 8.190 nan 0.000 0.428 158 S N 3.263 118.836 115.700 -0.212 0.000 2.416 158 S HA 0.734 5.205 4.470 0.001 0.000 0.287 158 S C -0.341 174.166 174.600 -0.154 0.000 1.139 158 S CA 0.090 58.187 58.200 -0.172 0.000 1.058 158 S CB 0.039 63.172 63.200 -0.111 0.000 0.967 158 S HN 2.084 nan 8.310 nan 0.000 0.495 159 V N 3.101 122.906 119.914 -0.182 0.000 3.114 159 V HA 0.641 4.761 4.120 0.001 0.000 0.308 159 V C -1.746 174.268 176.094 -0.133 0.000 1.168 159 V CA -1.245 60.995 62.300 -0.099 0.000 1.015 159 V CB 1.003 32.743 31.823 -0.138 0.000 1.050 159 V HN 0.702 nan 8.190 nan 0.000 0.433 160 Y N 2.378 122.602 120.300 -0.127 0.000 2.341 160 Y HA 0.771 5.322 4.550 0.001 0.000 0.340 160 Y C 0.662 176.472 175.900 -0.151 0.000 0.997 160 Y CA -0.336 57.705 58.100 -0.097 0.000 1.149 160 Y CB 1.166 39.596 38.460 -0.051 0.000 1.171 160 Y HN 0.510 nan 8.280 nan 0.000 0.494 161 R N 1.651 122.147 120.500 -0.007 0.000 2.803 161 R HA 0.481 4.821 4.340 0.001 0.000 0.276 161 R C -1.194 175.232 176.300 0.211 0.000 0.978 161 R CA -0.932 55.204 56.100 0.059 0.000 0.939 161 R CB 1.515 31.801 30.300 -0.024 0.000 1.179 161 R HN 0.611 nan 8.270 nan 0.000 0.472 162 c N 1.681 120.495 118.600 0.357 0.000 2.566 162 c HA 0.578 5.149 4.570 0.001 0.000 0.393 162 c C 1.183 175.332 174.090 0.097 0.000 1.309 162 c CA 0.012 56.440 56.329 0.165 0.000 1.801 162 c CB -0.237 42.315 42.510 0.070 0.000 2.493 162 c HN 0.851 nan 8.230 nan 0.000 0.575 163 G N 1.385 110.227 108.800 0.070 0.000 3.022 163 G HA2 0.866 4.827 3.960 0.001 0.000 0.284 163 G HA3 0.866 4.827 3.960 0.001 0.000 0.284 163 G C -0.341 174.586 174.900 0.044 0.000 1.375 163 G CA 0.194 45.322 45.100 0.047 0.000 0.902 163 G HN 1.525 nan 8.290 nan 0.000 0.538 164 G N -2.399 106.425 108.800 0.039 0.000 2.483 164 G HA2 0.274 4.235 3.960 0.001 0.000 0.521 164 G HA3 0.274 4.235 3.960 0.001 0.000 0.521 164 G C -0.617 174.311 174.900 0.046 0.000 1.278 164 G CA -0.179 44.949 45.100 0.045 0.000 0.965 164 G HN 1.519 nan 8.290 nan 0.000 0.504 165 C N -0.643 118.693 119.300 0.061 0.000 2.563 165 C HA 0.736 5.197 4.460 0.001 0.000 0.314 165 C C 0.735 175.770 174.990 0.076 0.000 1.199 165 C CA -0.448 58.609 59.018 0.065 0.000 1.564 165 C CB 0.740 28.524 27.740 0.073 0.000 2.173 165 C HN 0.960 nan 8.230 nan 0.000 0.485 166 c N 2.544 121.180 118.600 0.060 0.000 2.365 166 c HA 0.284 4.855 4.570 0.001 0.000 0.351 166 c C 1.634 175.767 174.090 0.070 0.000 1.240 166 c CA -0.538 55.823 56.329 0.052 0.000 2.062 166 c CB 0.433 42.961 42.510 0.030 0.000 2.387 166 c HN 0.890 nan 8.230 nan 0.000 0.537 167 N N 0.776 119.517 118.700 0.068 0.000 2.409 167 N HA -0.064 4.676 4.740 0.001 0.000 0.179 167 N C 0.445 175.993 175.510 0.063 0.000 1.032 167 N CA 0.652 53.759 53.050 0.095 0.000 0.898 167 N CB 0.164 38.691 38.487 0.067 0.000 0.971 167 N HN 0.655 nan 8.380 nan 0.000 0.441 168 S N 0.998 116.720 115.700 0.036 0.000 2.640 168 S HA 0.204 4.675 4.470 0.001 0.000 0.320 168 S C -0.739 173.875 174.600 0.023 0.000 1.097 168 S CA -0.695 57.521 58.200 0.026 0.000 1.092 168 S CB 0.734 63.941 63.200 0.012 0.000 0.988 168 S HN 0.021 nan 8.310 nan 0.000 0.470 169 E N 2.540 122.755 120.200 0.025 0.000 2.558 169 E HA 0.328 4.679 4.350 0.001 0.000 0.255 169 E C 1.272 177.881 176.600 0.014 0.000 0.968 169 E CA 1.097 57.509 56.400 0.020 0.000 0.939 169 E CB 0.181 29.893 29.700 0.020 0.000 0.921 169 E HN 1.025 nan 8.360 nan 0.000 0.477 170 G N 2.731 111.538 108.800 0.011 0.000 2.201 170 G HA2 -0.231 3.730 3.960 0.001 0.000 0.212 170 G HA3 -0.231 3.730 3.960 0.001 0.000 0.212 170 G C -0.085 174.818 174.900 0.005 0.000 0.994 170 G CA -0.480 44.625 45.100 0.008 0.000 0.644 170 G HN 0.363 nan 8.290 nan 0.000 0.508 171 L N 1.599 122.826 121.223 0.007 0.000 2.356 171 L HA 0.671 5.012 4.340 0.001 0.000 0.277 171 L C 0.211 177.086 176.870 0.009 0.000 0.996 171 L CA -0.950 53.893 54.840 0.005 0.000 0.822 171 L CB 1.870 43.931 42.059 0.003 0.000 1.256 171 L HN 0.439 nan 8.230 nan 0.000 0.413 172 Q N 1.568 121.371 119.800 0.005 0.000 2.399 172 Q HA 0.454 4.795 4.340 0.001 0.000 0.276 172 Q C -0.917 175.084 176.000 0.003 0.000 1.098 172 Q CA -0.862 54.946 55.803 0.008 0.000 0.827 172 Q CB 2.298 31.041 28.738 0.008 0.000 1.386 172 Q HN 0.568 nan 8.270 nan 0.000 0.443 173 c N 3.346 121.951 118.600 0.007 0.000 2.619 173 c HA 0.434 5.004 4.570 0.001 0.000 0.389 173 c C -0.399 173.683 174.090 -0.014 0.000 1.314 173 c CA 0.071 56.402 56.329 0.003 0.000 1.678 173 c CB -1.539 40.982 42.510 0.018 0.000 2.398 173 c HN 0.757 nan 8.230 nan 0.000 0.582 174 M N 6.804 126.383 119.600 -0.036 0.000 2.518 174 M HA 0.361 4.841 4.480 0.001 0.000 0.300 174 M C -0.436 175.792 176.300 -0.119 0.000 1.175 174 M CA -0.434 54.820 55.300 -0.078 0.000 0.890 174 M CB 1.809 34.373 32.600 -0.060 0.000 1.710 174 M HN 0.764 nan 8.290 nan 0.000 0.453 175 N N 0.844 119.397 118.700 -0.244 0.000 2.508 175 N HA 0.134 4.875 4.740 0.001 0.000 0.264 175 N C 0.188 175.604 175.510 -0.157 0.000 1.216 175 N CA 0.026 52.910 53.050 -0.275 0.000 0.943 175 N CB 0.996 39.082 38.487 -0.668 0.000 1.113 175 N HN 0.756 nan 8.380 nan 0.000 0.447 176 T N -3.126 111.374 114.554 -0.091 0.000 2.971 176 T HA 0.149 4.500 4.350 0.001 0.000 0.252 176 T C 0.462 175.146 174.700 -0.027 0.000 1.022 176 T CA -0.059 62.011 62.100 -0.049 0.000 0.980 176 T CB -0.216 68.634 68.868 -0.030 0.000 1.044 176 T HN 0.722 nan 8.240 nan 0.000 0.501 177 S N 0.649 116.335 115.700 -0.024 0.000 2.536 177 S HA 0.655 5.125 4.470 0.001 0.000 0.271 177 S C -1.213 173.401 174.600 0.023 0.000 1.134 177 S CA -0.715 57.489 58.200 0.007 0.000 0.897 177 S CB 2.097 65.305 63.200 0.013 0.000 1.094 177 S HN 0.153 nan 8.310 nan 0.000 0.473 178 T N 2.065 116.645 114.554 0.043 0.000 2.879 178 T HA 0.620 4.970 4.350 0.001 0.000 0.290 178 T C -0.287 174.412 174.700 -0.002 0.000 0.993 178 T CA -0.601 61.512 62.100 0.023 0.000 0.975 178 T CB 1.663 70.523 68.868 -0.014 0.000 0.981 178 T HN 0.621 nan 8.240 nan 0.000 0.439 179 S N 1.431 117.104 115.700 -0.045 0.000 2.672 179 S HA 0.665 5.136 4.470 0.001 0.000 0.276 179 S C -1.051 173.455 174.600 -0.157 0.000 1.207 179 S CA -0.600 57.601 58.200 0.002 0.000 1.002 179 S CB 0.398 63.606 63.200 0.014 0.000 0.998 179 S HN 0.552 nan 8.310 nan 0.000 0.542 180 Y N 0.496 120.823 120.300 0.044 0.000 2.468 180 Y HA 0.639 5.190 4.550 0.001 0.000 0.342 180 Y C -0.223 175.704 175.900 0.044 0.000 1.021 180 Y CA -0.814 57.313 58.100 0.045 0.000 1.079 180 Y CB 1.101 39.579 38.460 0.030 0.000 1.226 180 Y HN 0.340 nan 8.280 nan 0.000 0.460 181 L N 2.235 123.575 121.223 0.195 0.000 2.410 181 L HA 0.492 4.833 4.340 0.001 0.000 0.270 181 L C -0.759 176.202 176.870 0.151 0.000 0.983 181 L CA -0.926 54.000 54.840 0.144 0.000 0.822 181 L CB 2.255 44.382 42.059 0.114 0.000 1.285 181 L HN 0.670 nan 8.230 nan 0.000 0.409 182 S N 1.840 117.597 115.700 0.094 0.000 2.411 182 S HA 0.514 4.985 4.470 0.001 0.000 0.294 182 S C -0.473 174.170 174.600 0.072 0.000 1.115 182 S CA -0.866 57.369 58.200 0.058 0.000 1.071 182 S CB 0.920 64.131 63.200 0.018 0.000 0.967 182 S HN 0.522 nan 8.310 nan 0.000 0.488 183 K N 1.926 122.399 120.400 0.122 0.000 2.156 183 K HA 0.557 4.878 4.320 0.001 0.000 0.250 183 K C -0.572 176.048 176.600 0.033 0.000 0.955 183 K CA -0.627 55.715 56.287 0.093 0.000 0.855 183 K CB 1.657 34.239 32.500 0.135 0.000 1.101 183 K HN 0.582 nan 8.250 nan 0.000 0.434 184 T N 2.850 117.391 114.554 -0.022 0.000 2.771 184 T HA 0.497 4.847 4.350 0.001 0.000 0.281 184 T C -0.776 173.854 174.700 -0.115 0.000 0.982 184 T CA -0.690 61.356 62.100 -0.090 0.000 0.978 184 T CB 0.357 69.143 68.868 -0.137 0.000 0.930 184 T HN 0.197 nan 8.240 nan 0.000 0.447 185 L N 2.438 123.599 121.223 -0.104 0.000 2.370 185 L HA 0.601 4.941 4.340 0.001 0.000 0.266 185 L C -0.689 176.151 176.870 -0.051 0.000 1.002 185 L CA -0.827 53.998 54.840 -0.025 0.000 0.818 185 L CB 1.276 43.403 42.059 0.114 0.000 1.325 185 L HN 0.519 nan 8.230 nan 0.000 0.418 186 F N 1.032 121.064 119.950 0.135 0.000 2.445 186 F HA 0.260 4.788 4.527 0.001 0.000 0.359 186 F C 0.776 176.650 175.800 0.123 0.000 1.101 186 F CA -0.165 57.898 58.000 0.105 0.000 1.177 186 F CB 0.625 39.662 39.000 0.062 0.000 1.110 186 F HN 0.464 nan 8.300 nan 0.000 0.522 187 E N 4.783 125.116 120.200 0.222 0.000 2.174 187 E HA 0.481 4.831 4.350 0.001 0.000 0.282 187 E C -1.086 175.504 176.600 -0.017 0.000 0.992 187 E CA -0.476 55.905 56.400 -0.031 0.000 0.803 187 E CB 0.781 30.427 29.700 -0.089 0.000 1.090 187 E HN 0.577 nan 8.360 nan 0.000 0.396 188 I N 3.948 124.478 120.570 -0.068 0.000 2.377 188 I HA 0.270 4.440 4.170 0.001 0.000 0.293 188 I C -0.016 176.096 176.117 -0.009 0.000 0.987 188 I CA -0.508 60.795 61.300 0.005 0.000 1.185 188 I CB 1.993 40.026 38.000 0.054 0.000 1.341 188 I HN 0.586 nan 8.210 nan 0.000 0.455 189 T N 3.443 118.002 114.554 0.009 0.000 2.887 189 T HA 0.799 5.150 4.350 0.001 0.000 0.288 189 T C -0.488 174.236 174.700 0.040 0.000 1.021 189 T CA -0.764 61.340 62.100 0.007 0.000 1.000 189 T CB 1.820 70.680 68.868 -0.012 0.000 1.034 189 T HN 0.383 nan 8.240 nan 0.000 0.467 190 V N -0.870 119.071 119.914 0.045 0.000 2.769 190 V HA 0.816 4.937 4.120 0.001 0.000 0.312 190 V C -2.663 173.447 176.094 0.026 0.000 1.061 190 V CA -2.735 59.594 62.300 0.050 0.000 0.931 190 V CB 1.161 33.037 31.823 0.089 0.000 1.010 190 V HN 0.913 nan 8.190 nan 0.000 0.433 191 P HA 0.210 nan 4.420 nan 0.000 0.267 191 P C -0.113 177.200 177.300 0.021 0.000 1.205 191 P CA -0.164 62.951 63.100 0.024 0.000 0.765 191 P CB 0.589 32.299 31.700 0.016 0.000 0.828 192 L N 0.725 121.961 121.223 0.022 0.000 2.638 192 L HA 0.161 4.502 4.340 0.001 0.000 0.273 192 L C 0.635 177.510 176.870 0.009 0.000 1.147 192 L CA 0.395 55.245 54.840 0.015 0.000 0.941 192 L CB -0.381 41.684 42.059 0.009 0.000 1.251 192 L HN 0.137 nan 8.230 nan 0.000 0.479 193 S N 1.351 117.057 115.700 0.009 0.000 2.527 193 S HA 0.117 4.588 4.470 0.001 0.000 0.227 193 S C 0.721 175.325 174.600 0.006 0.000 1.059 193 S CA -0.071 58.133 58.200 0.007 0.000 0.919 193 S CB 0.218 63.423 63.200 0.009 0.000 0.805 193 S HN 0.814 nan 8.310 nan 0.000 0.500 194 Q N 0.461 120.266 119.800 0.009 0.000 2.394 194 Q HA 0.655 4.996 4.340 0.001 0.000 0.166 194 Q C 0.130 176.131 176.000 0.001 0.000 1.037 194 Q CA -0.015 55.793 55.803 0.009 0.000 1.023 194 Q CB 0.213 28.962 28.738 0.019 0.000 2.067 194 Q HN 0.319 nan 8.270 nan 0.000 0.502 195 G N 0.677 109.475 108.800 -0.004 0.000 2.607 195 G HA2 -0.022 3.939 3.960 0.001 0.000 0.613 195 G HA3 -0.022 3.939 3.960 0.001 0.000 0.613 195 G C -2.903 172.013 174.900 0.026 0.000 1.099 195 G CA -1.167 43.938 45.100 0.008 0.000 1.280 195 G HN 0.256 nan 8.290 nan 0.000 0.573 196 P HA 0.295 nan 4.420 nan 0.000 0.271 196 P C 0.003 177.438 177.300 0.225 0.000 1.233 196 P CA 0.163 63.307 63.100 0.075 0.000 0.764 196 P CB 0.550 32.206 31.700 -0.073 0.000 0.825 197 K N 4.559 125.107 120.400 0.246 0.000 2.213 197 K HA 0.466 4.786 4.320 0.001 0.000 0.270 197 K C -2.690 174.039 176.600 0.216 0.000 1.002 197 K CA -2.453 53.969 56.287 0.225 0.000 0.868 197 K CB 1.096 33.664 32.500 0.113 0.000 1.093 197 K HN 0.193 nan 8.250 nan 0.000 0.454 198 P HA -0.029 nan 4.420 nan 0.000 0.269 198 P C -0.143 177.092 177.300 -0.108 0.000 1.263 198 P CA -0.312 62.646 63.100 -0.238 0.000 0.813 198 P CB 0.748 32.286 31.700 -0.270 0.000 0.868 199 V N 1.588 121.453 119.914 -0.082 0.000 2.769 199 V HA 0.828 4.949 4.120 0.001 0.000 0.312 199 V C 0.143 176.197 176.094 -0.068 0.000 1.058 199 V CA -0.774 61.508 62.300 -0.030 0.000 0.952 199 V CB 1.671 33.523 31.823 0.049 0.000 1.019 199 V HN 0.560 nan 8.190 nan 0.000 0.445 200 T N 1.521 116.032 114.554 -0.072 0.000 2.859 200 T HA 0.830 5.181 4.350 0.001 0.000 0.281 200 T C -0.572 174.027 174.700 -0.170 0.000 1.005 200 T CA -0.559 61.485 62.100 -0.093 0.000 1.025 200 T CB 1.286 70.115 68.868 -0.065 0.000 0.977 200 T HN 0.733 nan 8.240 nan 0.000 0.458 201 I N 1.716 122.147 120.570 -0.232 0.000 2.647 201 I HA 0.442 4.613 4.170 0.001 0.000 0.295 201 I C -0.027 175.807 176.117 -0.471 0.000 1.078 201 I CA -1.069 59.933 61.300 -0.496 0.000 1.048 201 I CB 2.473 39.939 38.000 -0.889 0.000 1.239 201 I HN 0.710 nan 8.210 nan 0.000 0.421 202 S N 5.639 121.077 115.700 -0.436 0.000 2.404 202 S HA 0.575 5.045 4.470 0.001 0.000 0.309 202 S C -0.928 173.525 174.600 -0.245 0.000 1.076 202 S CA -0.371 57.705 58.200 -0.205 0.000 1.095 202 S CB -0.191 62.976 63.200 -0.055 0.000 0.972 202 S HN 0.316 nan 8.310 nan 0.000 0.484 203 F N 3.085 123.076 119.950 0.069 0.000 2.421 203 F HA 0.612 5.139 4.527 0.001 0.000 0.337 203 F C 0.838 176.623 175.800 -0.024 0.000 1.105 203 F CA -0.870 57.148 58.000 0.030 0.000 1.049 203 F CB 1.299 40.271 39.000 -0.047 0.000 1.139 203 F HN 0.657 nan 8.300 nan 0.000 0.479 204 A N 3.046 125.892 122.820 0.043 0.000 2.477 204 A HA 0.252 4.572 4.320 0.001 0.000 0.246 204 A C -0.294 177.108 177.584 -0.304 0.000 1.078 204 A CA -0.230 51.572 52.037 -0.393 0.000 0.770 204 A CB -0.112 18.673 19.000 -0.358 0.000 1.011 204 A HN 0.910 nan 8.150 nan 0.000 0.494 205 N N 1.050 119.558 118.700 -0.320 0.000 2.491 205 N HA 0.330 5.071 4.740 0.001 0.000 0.274 205 N C -1.012 174.440 175.510 -0.097 0.000 1.023 205 N CA -0.480 52.456 53.050 -0.190 0.000 0.902 205 N CB 0.656 39.103 38.487 -0.067 0.000 1.267 205 N HN 0.841 nan 8.380 nan 0.000 0.503 206 H N 1.001 120.051 119.070 -0.033 0.000 2.683 206 H HA 0.119 4.676 4.556 0.001 0.000 0.339 206 H C 0.855 176.174 175.328 -0.014 0.000 1.081 206 H CA -0.251 55.782 56.048 -0.026 0.000 1.432 206 H CB 1.296 31.059 29.762 0.002 0.000 1.462 206 H HN 0.612 nan 8.280 nan 0.000 0.557 207 T N -1.209 113.402 114.554 0.096 0.000 2.975 207 T HA 0.136 4.487 4.350 0.001 0.000 0.257 207 T C 0.274 174.983 174.700 0.015 0.000 1.003 207 T CA 0.013 62.126 62.100 0.021 0.000 0.932 207 T CB 0.383 69.249 68.868 -0.004 0.000 1.087 207 T HN 0.516 nan 8.240 nan 0.000 0.512 208 S N -0.153 115.561 115.700 0.024 0.000 2.535 208 S HA 0.699 5.169 4.470 0.001 0.000 0.272 208 S C -0.905 173.690 174.600 -0.008 0.000 1.149 208 S CA -0.982 57.222 58.200 0.007 0.000 0.888 208 S CB 1.061 64.258 63.200 -0.004 0.000 1.110 208 S HN 0.438 nan 8.310 nan 0.000 0.463 209 c N 1.227 119.825 118.600 -0.004 0.000 2.889 209 c HA 0.984 5.554 4.570 0.001 0.000 0.307 209 c C -0.171 173.911 174.090 -0.014 0.000 1.251 209 c CA -0.801 55.518 56.329 -0.017 0.000 1.593 209 c CB 1.657 44.170 42.510 0.004 0.000 2.104 209 c HN 1.167 nan 8.230 nan 0.000 0.476 210 R N 0.110 120.598 120.500 -0.020 0.000 2.561 210 R HA 0.505 4.845 4.340 0.001 0.000 0.266 210 R C -1.787 174.504 176.300 -0.014 0.000 1.091 210 R CA -0.238 55.852 56.100 -0.015 0.000 0.927 210 R CB 0.819 31.107 30.300 -0.018 0.000 1.240 210 R HN 0.892 nan 8.270 nan 0.000 0.449 211 c N 6.004 124.598 118.600 -0.009 0.000 2.459 211 c HA 0.363 4.933 4.570 0.001 0.000 0.358 211 c C 0.224 174.309 174.090 -0.009 0.000 1.162 211 c CA -0.243 56.083 56.329 -0.006 0.000 1.559 211 c CB -1.417 41.093 42.510 -0.001 0.000 2.132 211 c HN 0.563 nan 8.230 nan 0.000 0.536 212 M N 2.757 122.350 119.600 -0.010 0.000 2.478 212 M HA 0.310 4.791 4.480 0.001 0.000 0.327 212 M C 0.636 176.932 176.300 -0.007 0.000 1.187 212 M CA -0.035 55.258 55.300 -0.011 0.000 1.022 212 M CB 1.514 34.105 32.600 -0.014 0.000 1.629 212 M HN 0.626 nan 8.290 nan 0.000 0.461 213 S N 1.283 116.979 115.700 -0.006 0.000 2.563 213 S HA 0.101 4.571 4.470 0.001 0.000 0.284 213 S C 0.650 175.248 174.600 -0.002 0.000 1.331 213 S CA -0.255 57.943 58.200 -0.003 0.000 1.047 213 S CB 0.988 64.186 63.200 -0.004 0.000 0.859 213 S HN 0.737 nan 8.310 nan 0.000 0.514 214 K N 1.213 121.613 120.400 0.000 0.000 2.031 214 K HA 0.096 4.417 4.320 0.001 0.000 0.205 214 K C 0.981 177.582 176.600 0.001 0.000 1.049 214 K CA 1.709 57.996 56.287 0.001 0.000 0.939 214 K CB -0.714 31.788 32.500 0.004 0.000 0.717 214 K HN 0.748 nan 8.250 nan 0.000 0.438 215 L N 0.000 121.224 121.223 0.001 0.000 2.949 215 L HA 0.000 4.341 4.340 0.001 0.000 0.249 215 L CA 0.000 54.841 54.840 0.001 0.000 0.813 215 L CB 0.000 42.060 42.059 0.002 0.000 0.961 215 L HN 0.000 nan 8.230 nan 0.000 0.502