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 1kaf_1_C DATA FIRST_RESID 104 DATA SEQUENCE MEITSDMEED KDLMLKLLDK NGFVLKKVEI YRSNYLAILE KRTNGIRNFE DATA SEQUENCE INNNGNMRIF GYKMMEHHIQ KFTDIGMSCK IAKNGNVYLD IKRSAENIEA DATA SEQUENCE VITVASEL 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 104 M HA 0.000 nan 4.480 nan 0.000 0.227 104 M C 0.000 176.254 176.300 -0.077 0.000 1.140 104 M CA 0.000 55.250 55.300 -0.084 0.000 0.988 104 M CB 0.000 32.537 32.600 -0.105 0.000 1.302 105 E N 2.413 122.561 120.200 -0.087 0.000 2.173 105 E HA 0.501 4.851 4.350 0.000 0.000 0.249 105 E C -0.843 175.709 176.600 -0.080 0.000 0.923 105 E CA -0.353 56.005 56.400 -0.069 0.000 0.754 105 E CB 1.193 30.857 29.700 -0.059 0.000 1.177 105 E HN 0.382 nan 8.360 nan 0.000 0.430 106 I N 2.662 123.187 120.570 -0.074 0.000 2.354 106 I HA 0.183 4.353 4.170 0.000 0.000 0.292 106 I C 0.951 177.062 176.117 -0.010 0.000 0.989 106 I CA -0.521 60.737 61.300 -0.070 0.000 1.188 106 I CB 1.234 39.170 38.000 -0.106 0.000 1.342 106 I HN 0.182 nan 8.210 nan 0.000 0.457 107 T N 1.113 115.673 114.554 0.010 0.000 2.927 107 T HA 0.272 4.622 4.350 0.000 0.000 0.281 107 T C 1.317 176.046 174.700 0.049 0.000 0.998 107 T CA -0.229 61.885 62.100 0.023 0.000 1.019 107 T CB 1.458 70.335 68.868 0.016 0.000 1.061 107 T HN 0.608 nan 8.240 nan 0.000 0.518 108 S N 0.584 116.307 115.700 0.039 0.000 2.400 108 S HA -0.205 4.265 4.470 0.000 0.000 0.232 108 S C 1.553 176.180 174.600 0.046 0.000 1.025 108 S CA 1.351 59.576 58.200 0.042 0.000 0.993 108 S CB -0.830 62.387 63.200 0.027 0.000 0.808 108 S HN 0.900 nan 8.310 nan 0.000 0.478 109 D N 1.453 121.877 120.400 0.040 0.000 2.219 109 D HA -0.121 4.519 4.640 0.000 0.000 0.205 109 D C 1.972 178.307 176.300 0.058 0.000 0.970 109 D CA 0.879 54.902 54.000 0.039 0.000 0.851 109 D CB -0.417 40.401 40.800 0.030 0.000 0.943 109 D HN 0.454 nan 8.370 nan 0.000 0.488 110 M N 0.188 119.840 119.600 0.087 0.000 2.156 110 M HA -0.085 4.395 4.480 0.000 0.000 0.264 110 M C 2.286 178.695 176.300 0.182 0.000 1.067 110 M CA 1.246 56.637 55.300 0.151 0.000 1.131 110 M CB -0.100 32.606 32.600 0.176 0.000 1.368 110 M HN -0.089 nan 8.290 nan 0.000 0.416 111 E N 1.006 121.306 120.200 0.168 0.000 2.051 111 E HA -0.188 4.162 4.350 0.000 0.000 0.192 111 E C 1.649 178.250 176.600 0.001 0.000 0.991 111 E CA 1.636 58.095 56.400 0.099 0.000 0.799 111 E CB 0.002 29.761 29.700 0.099 0.000 0.748 111 E HN 0.465 nan 8.360 nan 0.000 0.449 112 E N 0.012 120.223 120.200 0.018 0.000 2.051 112 E HA -0.192 4.158 4.350 0.000 0.000 0.192 112 E C 1.770 178.361 176.600 -0.015 0.000 0.991 112 E CA 1.333 57.732 56.400 -0.002 0.000 0.799 112 E CB -0.155 29.550 29.700 0.008 0.000 0.748 112 E HN 0.318 nan 8.360 nan 0.000 0.449 113 D N 0.587 120.989 120.400 0.002 0.000 2.144 113 D HA -0.149 4.491 4.640 0.000 0.000 0.199 113 D C 1.768 178.047 176.300 -0.034 0.000 0.984 113 D CA 0.903 54.903 54.000 -0.001 0.000 0.834 113 D CB -0.162 40.655 40.800 0.028 0.000 0.955 113 D HN 0.053 nan 8.370 nan 0.000 0.465 114 K N 0.695 121.052 120.400 -0.072 0.000 2.057 114 K HA -0.154 4.167 4.320 0.000 0.000 0.207 114 K C 1.156 177.650 176.600 -0.177 0.000 1.049 114 K CA 1.214 57.389 56.287 -0.187 0.000 0.931 114 K CB 0.099 32.282 32.500 -0.528 0.000 0.714 114 K HN -0.042 nan 8.250 nan 0.000 0.440 115 D N 1.087 121.400 120.400 -0.144 0.000 2.144 115 D HA -0.161 4.479 4.640 0.000 0.000 0.200 115 D C 1.891 178.144 176.300 -0.079 0.000 0.978 115 D CA 0.703 54.638 54.000 -0.108 0.000 0.833 115 D CB -0.142 40.612 40.800 -0.077 0.000 0.961 115 D HN 0.173 nan 8.370 nan 0.000 0.470 116 L N 0.498 121.683 121.223 -0.063 0.000 2.056 116 L HA -0.063 4.277 4.340 0.000 0.000 0.207 116 L C 2.210 179.039 176.870 -0.068 0.000 1.078 116 L CA 1.459 56.268 54.840 -0.050 0.000 0.749 116 L CB -0.542 41.497 42.059 -0.033 0.000 0.901 116 L HN -0.014 nan 8.230 nan 0.000 0.433 117 M N -1.566 117.985 119.600 -0.082 0.000 2.086 117 M HA -0.223 4.257 4.480 0.000 0.000 0.261 117 M C 2.035 178.249 176.300 -0.144 0.000 1.067 117 M CA 1.890 57.120 55.300 -0.117 0.000 1.116 117 M CB -0.142 32.400 32.600 -0.097 0.000 1.348 117 M HN 0.329 nan 8.290 nan 0.000 0.407 118 L N 0.899 122.050 121.223 -0.119 0.000 2.083 118 L HA -0.188 4.152 4.340 0.000 0.000 0.209 118 L C 2.448 179.272 176.870 -0.076 0.000 1.083 118 L CA 1.838 56.617 54.840 -0.102 0.000 0.752 118 L CB -1.095 40.908 42.059 -0.094 0.000 0.899 118 L HN 0.385 nan 8.230 nan 0.000 0.433 119 K N -0.375 119.984 120.400 -0.067 0.000 2.025 119 K HA -0.146 4.174 4.320 0.000 0.000 0.207 119 K C 2.062 178.638 176.600 -0.040 0.000 1.049 119 K CA 1.328 57.588 56.287 -0.045 0.000 0.933 119 K CB -0.116 32.360 32.500 -0.039 0.000 0.714 119 K HN 0.266 nan 8.250 nan 0.000 0.438 120 L N 0.964 122.153 121.223 -0.058 0.000 2.156 120 L HA -0.107 4.233 4.340 0.000 0.000 0.208 120 L C 2.374 179.219 176.870 -0.042 0.000 1.095 120 L CA 0.523 55.335 54.840 -0.048 0.000 0.770 120 L CB -0.279 41.742 42.059 -0.062 0.000 0.914 120 L HN 0.218 nan 8.230 nan 0.000 0.439 121 L N -0.214 120.946 121.223 -0.106 0.000 2.046 121 L HA -0.240 4.100 4.340 0.000 0.000 0.208 121 L C 2.182 179.106 176.870 0.091 0.000 1.077 121 L CA 1.497 56.294 54.840 -0.071 0.000 0.747 121 L CB -0.433 41.486 42.059 -0.233 0.000 0.896 121 L HN 0.272 nan 8.230 nan 0.000 0.432 122 D N 0.092 120.506 120.400 0.024 0.000 2.117 122 D HA -0.225 4.415 4.640 0.000 0.000 0.198 122 D C 2.202 178.515 176.300 0.022 0.000 0.982 122 D CA 1.037 55.053 54.000 0.027 0.000 0.828 122 D CB 0.100 40.903 40.800 0.004 0.000 0.967 122 D HN 0.065 nan 8.370 nan 0.000 0.464 123 K N -0.012 120.397 120.400 0.016 0.000 2.113 123 K HA -0.148 4.172 4.320 0.000 0.000 0.208 123 K C 0.975 177.583 176.600 0.013 0.000 1.047 123 K CA 1.283 57.576 56.287 0.010 0.000 0.928 123 K CB -0.020 32.484 32.500 0.007 0.000 0.716 123 K HN 0.114 nan 8.250 nan 0.000 0.446 124 N N -0.143 118.586 118.700 0.048 0.000 2.314 124 N HA 0.037 4.777 4.740 0.000 0.000 0.200 124 N C 0.300 175.739 175.510 -0.118 0.000 1.135 124 N CA 0.884 53.946 53.050 0.020 0.000 0.835 124 N CB 1.024 39.602 38.487 0.152 0.000 0.989 124 N HN 0.497 nan 8.380 nan 0.000 0.478 125 G N 0.894 109.651 108.800 -0.073 0.000 2.160 125 G HA2 -0.286 3.674 3.960 0.000 0.000 0.251 125 G HA3 -0.286 3.674 3.960 0.000 0.000 0.251 125 G C -0.196 174.590 174.900 -0.191 0.000 1.008 125 G CA -0.281 44.739 45.100 -0.134 0.000 0.724 125 G HN 0.283 nan 8.290 nan 0.000 0.514 126 F N -0.002 119.932 119.950 -0.026 0.000 2.438 126 F HA 0.514 5.041 4.527 0.000 0.000 0.356 126 F C 0.841 176.640 175.800 -0.002 0.000 1.099 126 F CA -0.557 57.440 58.000 -0.004 0.000 1.185 126 F CB 1.636 40.612 39.000 -0.041 0.000 1.115 126 F HN -0.029 nan 8.300 nan 0.000 0.526 127 V N 5.768 125.783 119.914 0.167 0.000 2.394 127 V HA 0.340 4.460 4.120 0.000 0.000 0.282 127 V C 0.059 176.225 176.094 0.119 0.000 1.031 127 V CA -0.781 61.581 62.300 0.104 0.000 0.881 127 V CB 1.349 33.206 31.823 0.057 0.000 0.982 127 V HN 0.522 nan 8.190 nan 0.000 0.451 128 L N 4.254 125.531 121.223 0.090 0.000 2.334 128 L HA 0.504 4.845 4.340 0.000 0.000 0.275 128 L C 1.330 178.236 176.870 0.061 0.000 1.036 128 L CA -0.475 54.416 54.840 0.084 0.000 0.807 128 L CB 1.561 43.662 42.059 0.070 0.000 1.231 128 L HN 0.649 nan 8.230 nan 0.000 0.438 129 K N 2.193 122.628 120.400 0.059 0.000 2.098 129 K HA 0.035 4.355 4.320 0.000 0.000 0.203 129 K C 0.053 176.677 176.600 0.041 0.000 1.051 129 K CA 0.938 57.252 56.287 0.044 0.000 0.957 129 K CB 0.469 32.992 32.500 0.040 0.000 0.738 129 K HN 0.723 nan 8.250 nan 0.000 0.447 130 K N -1.940 118.490 120.400 0.050 0.000 2.842 130 K HA 0.234 4.554 4.320 0.000 0.000 0.293 130 K C -1.599 175.039 176.600 0.064 0.000 1.068 130 K CA -1.066 55.251 56.287 0.049 0.000 0.827 130 K CB 1.281 33.808 32.500 0.044 0.000 1.524 130 K HN -0.186 nan 8.250 nan 0.000 0.368 131 V N 0.959 120.916 119.914 0.071 0.000 2.604 131 V HA 0.437 4.557 4.120 0.000 0.000 0.305 131 V C -0.851 175.323 176.094 0.133 0.000 1.043 131 V CA -0.569 61.792 62.300 0.103 0.000 0.888 131 V CB 1.582 33.452 31.823 0.079 0.000 0.995 131 V HN 0.721 nan 8.190 nan 0.000 0.429 132 E N 3.970 124.267 120.200 0.162 0.000 2.277 132 E HA 0.617 4.967 4.350 0.000 0.000 0.266 132 E C -1.334 175.374 176.600 0.179 0.000 0.901 132 E CA -0.827 55.660 56.400 0.145 0.000 0.782 132 E CB 3.119 32.871 29.700 0.088 0.000 1.228 132 E HN 0.496 nan 8.360 nan 0.000 0.424 133 I N 2.593 123.228 120.570 0.109 0.000 2.355 133 I HA 0.288 4.458 4.170 0.000 0.000 0.288 133 I C -1.275 174.895 176.117 0.088 0.000 0.999 133 I CA -0.788 60.504 61.300 -0.014 0.000 1.163 133 I CB 0.635 38.554 38.000 -0.134 0.000 1.316 133 I HN 0.465 nan 8.210 nan 0.000 0.454 134 Y N 6.129 126.385 120.300 -0.072 0.000 2.386 134 Y HA 0.409 4.959 4.550 0.000 0.000 0.334 134 Y C 0.321 176.179 175.900 -0.070 0.000 1.002 134 Y CA -1.262 56.805 58.100 -0.054 0.000 1.068 134 Y CB 1.081 39.523 38.460 -0.030 0.000 1.203 134 Y HN 0.555 nan 8.280 nan 0.000 0.443 135 R N 3.796 123.996 120.500 -0.500 0.000 3.416 135 R HA -0.221 4.119 4.340 0.000 0.000 0.263 135 R C 0.179 176.342 176.300 -0.230 0.000 1.053 135 R CA 0.970 56.811 56.100 -0.431 0.000 0.705 135 R CB -2.066 27.889 30.300 -0.575 0.000 1.124 135 R HN 0.803 nan 8.270 nan 0.000 0.444 136 S N -1.712 113.877 115.700 -0.185 0.000 3.641 136 S HA -0.225 4.245 4.470 0.000 0.000 0.346 136 S C -0.161 174.346 174.600 -0.156 0.000 1.074 136 S CA 1.536 59.635 58.200 -0.169 0.000 1.026 136 S CB -0.900 62.218 63.200 -0.136 0.000 0.908 136 S HN 0.689 nan 8.310 nan 0.000 0.479 137 N N -0.795 117.827 118.700 -0.129 0.000 2.240 137 N HA 0.552 5.292 4.740 0.000 0.000 0.302 137 N C -1.110 174.377 175.510 -0.038 0.000 1.106 137 N CA -0.717 52.301 53.050 -0.053 0.000 0.778 137 N CB 1.173 39.670 38.487 0.017 0.000 1.431 137 N HN 0.206 nan 8.380 nan 0.000 0.479 138 Y N 1.445 121.776 120.300 0.053 0.000 2.341 138 Y HA 0.373 4.923 4.550 0.000 0.000 0.340 138 Y C -0.399 175.547 175.900 0.076 0.000 0.997 138 Y CA -0.774 57.361 58.100 0.060 0.000 1.149 138 Y CB 0.788 39.275 38.460 0.045 0.000 1.171 138 Y HN 0.172 nan 8.280 nan 0.000 0.494 139 L N 4.488 125.878 121.223 0.278 0.000 2.325 139 L HA 0.633 4.973 4.340 0.000 0.000 0.281 139 L C -0.276 176.700 176.870 0.176 0.000 1.004 139 L CA -0.976 53.983 54.840 0.198 0.000 0.823 139 L CB 1.587 43.737 42.059 0.153 0.000 1.236 139 L HN 0.618 nan 8.230 nan 0.000 0.415 140 A N 5.699 128.621 122.820 0.170 0.000 2.366 140 A HA 0.610 4.930 4.320 0.000 0.000 0.322 140 A C -0.176 177.508 177.584 0.168 0.000 1.397 140 A CA -0.345 51.780 52.037 0.147 0.000 0.984 140 A CB -0.200 18.881 19.000 0.135 0.000 1.149 140 A HN 0.696 nan 8.150 nan 0.000 0.540 141 I N 3.832 124.480 120.570 0.129 0.000 2.312 141 I HA 0.142 4.313 4.170 0.000 0.000 0.291 141 I C 0.001 176.184 176.117 0.109 0.000 1.031 141 I CA -0.183 61.184 61.300 0.113 0.000 1.293 141 I CB 0.923 38.973 38.000 0.084 0.000 1.403 141 I HN 0.500 nan 8.210 nan 0.000 0.484 142 L N 6.072 127.365 121.223 0.117 0.000 2.439 142 L HA 0.091 4.431 4.340 0.000 0.000 0.269 142 L C 1.688 178.606 176.870 0.080 0.000 1.179 142 L CA -0.165 54.753 54.840 0.129 0.000 0.828 142 L CB 0.567 42.720 42.059 0.156 0.000 1.106 142 L HN 0.644 nan 8.230 nan 0.000 0.467 143 E N 1.817 122.065 120.200 0.079 0.000 2.110 143 E HA -0.106 4.244 4.350 0.000 0.000 0.193 143 E C 0.359 176.981 176.600 0.037 0.000 0.988 143 E CA 1.275 57.706 56.400 0.051 0.000 0.804 143 E CB 0.261 29.989 29.700 0.046 0.000 0.745 143 E HN 0.448 nan 8.360 nan 0.000 0.458 144 K N -0.120 120.309 120.400 0.047 0.000 2.469 144 K HA 0.238 4.558 4.320 0.000 0.000 0.254 144 K C -0.698 175.923 176.600 0.036 0.000 0.939 144 K CA -0.730 55.576 56.287 0.031 0.000 0.812 144 K CB 1.803 34.320 32.500 0.028 0.000 1.301 144 K HN -0.214 nan 8.250 nan 0.000 0.433 145 R N 1.914 122.419 120.500 0.009 0.000 2.502 145 R HA 0.051 4.391 4.340 0.000 0.000 0.292 145 R C -1.072 175.250 176.300 0.036 0.000 0.998 145 R CA 0.800 56.899 56.100 -0.003 0.000 1.056 145 R CB 0.289 30.581 30.300 -0.014 0.000 0.939 145 R HN 0.499 nan 8.270 nan 0.000 0.411 146 T N 5.621 120.214 114.554 0.064 0.000 2.833 146 T HA 0.185 4.536 4.350 0.000 0.000 0.297 146 T C -0.456 174.305 174.700 0.101 0.000 1.015 146 T CA -0.640 61.524 62.100 0.106 0.000 0.963 146 T CB 0.805 69.800 68.868 0.212 0.000 0.955 146 T HN 0.762 nan 8.240 nan 0.000 0.449 147 N N 2.331 121.075 118.700 0.074 0.000 2.721 147 N HA -0.247 4.493 4.740 0.000 0.000 0.249 147 N C 1.208 176.759 175.510 0.068 0.000 1.072 147 N CA 1.553 54.647 53.050 0.074 0.000 0.710 147 N CB -1.171 37.309 38.487 -0.012 0.000 0.993 147 N HN 1.275 nan 8.380 nan 0.000 0.547 148 G N -1.064 107.756 108.800 0.033 0.000 2.253 148 G HA2 -0.332 3.628 3.960 0.000 0.000 0.251 148 G HA3 -0.332 3.628 3.960 0.000 0.000 0.251 148 G C 0.239 175.072 174.900 -0.112 0.000 0.998 148 G CA 0.377 45.465 45.100 -0.020 0.000 0.621 148 G HN 0.485 nan 8.290 nan 0.000 0.524 149 I N 0.978 121.478 120.570 -0.117 0.000 2.496 149 I HA 0.321 4.491 4.170 0.000 0.000 0.285 149 I C 1.666 177.626 176.117 -0.263 0.000 1.080 149 I CA -0.327 60.815 61.300 -0.264 0.000 1.404 149 I CB 1.050 38.869 38.000 -0.302 0.000 1.403 149 I HN 0.100 nan 8.210 nan 0.000 0.539 150 R N 3.409 123.653 120.500 -0.428 0.000 2.119 150 R HA 0.237 4.577 4.340 0.000 0.000 0.202 150 R C -0.127 176.059 176.300 -0.190 0.000 1.114 150 R CA 0.252 56.137 56.100 -0.358 0.000 1.089 150 R CB 0.245 30.134 30.300 -0.685 0.000 1.000 150 R HN 0.591 nan 8.270 nan 0.000 0.487 151 N N -0.212 118.369 118.700 -0.200 0.000 2.357 151 N HA 0.325 5.065 4.740 0.000 0.000 0.284 151 N C -1.454 173.940 175.510 -0.194 0.000 1.236 151 N CA -0.454 52.591 53.050 -0.009 0.000 0.774 151 N CB 1.569 40.191 38.487 0.225 0.000 1.534 151 N HN -0.132 nan 8.380 nan 0.000 0.478 152 F N 0.578 120.529 119.950 0.002 0.000 2.482 152 F HA 0.414 4.941 4.527 0.000 0.000 0.331 152 F C 0.289 176.105 175.800 0.026 0.000 1.115 152 F CA -0.470 57.509 58.000 -0.036 0.000 0.955 152 F CB 1.698 40.630 39.000 -0.113 0.000 1.136 152 F HN 0.192 nan 8.300 nan 0.000 0.452 153 E N 3.782 124.096 120.200 0.190 0.000 2.293 153 E HA 0.496 4.846 4.350 0.000 0.000 0.270 153 E C -1.268 175.414 176.600 0.137 0.000 0.879 153 E CA -0.835 55.662 56.400 0.161 0.000 0.756 153 E CB 2.781 32.562 29.700 0.135 0.000 1.208 153 E HN 0.285 nan 8.360 nan 0.000 0.428 154 I N 3.151 123.814 120.570 0.155 0.000 2.359 154 I HA 0.265 4.435 4.170 0.000 0.000 0.284 154 I C -0.591 175.600 176.117 0.123 0.000 1.018 154 I CA -0.713 60.669 61.300 0.137 0.000 1.173 154 I CB 0.528 38.629 38.000 0.169 0.000 1.326 154 I HN 0.425 nan 8.210 nan 0.000 0.462 155 N N 4.645 123.389 118.700 0.072 0.000 2.487 155 N HA 0.141 4.881 4.740 0.000 0.000 0.292 155 N C 1.048 176.569 175.510 0.018 0.000 1.108 155 N CA -0.374 52.697 53.050 0.035 0.000 0.956 155 N CB 1.165 39.658 38.487 0.011 0.000 1.176 155 N HN 0.487 nan 8.380 nan 0.000 0.484 156 N N 0.896 119.590 118.700 -0.010 0.000 2.364 156 N HA -0.203 4.537 4.740 0.000 0.000 0.183 156 N C 0.673 176.173 175.510 -0.016 0.000 1.022 156 N CA 1.182 54.221 53.050 -0.018 0.000 0.883 156 N CB -0.455 38.006 38.487 -0.044 0.000 0.965 156 N HN 0.688 nan 8.380 nan 0.000 0.438 157 N N -1.446 117.242 118.700 -0.019 0.000 2.571 157 N HA 0.014 4.754 4.740 0.000 0.000 0.189 157 N C 0.974 176.480 175.510 -0.007 0.000 1.154 157 N CA 0.417 53.456 53.050 -0.019 0.000 0.907 157 N CB -0.049 38.421 38.487 -0.029 0.000 0.977 157 N HN 0.375 nan 8.380 nan 0.000 0.449 158 G N -0.166 108.636 108.800 0.003 0.000 2.179 158 G HA2 -0.209 3.751 3.960 0.000 0.000 0.220 158 G HA3 -0.209 3.751 3.960 0.000 0.000 0.220 158 G C -0.561 174.349 174.900 0.017 0.000 0.990 158 G CA -0.395 44.712 45.100 0.011 0.000 0.646 158 G HN 0.396 nan 8.290 nan 0.000 0.517 159 N N 0.018 118.728 118.700 0.016 0.000 2.443 159 N HA 0.679 5.419 4.740 0.000 0.000 0.293 159 N C -0.174 175.357 175.510 0.036 0.000 1.159 159 N CA -0.489 52.574 53.050 0.022 0.000 0.904 159 N CB 1.473 39.968 38.487 0.012 0.000 1.214 159 N HN 0.399 nan 8.380 nan 0.000 0.513 160 M N 0.970 120.596 119.600 0.042 0.000 2.336 160 M HA 0.411 4.891 4.480 0.000 0.000 0.342 160 M C -0.698 175.632 176.300 0.049 0.000 1.128 160 M CA -0.583 54.752 55.300 0.058 0.000 1.016 160 M CB 1.782 34.421 32.600 0.064 0.000 1.665 160 M HN 0.493 nan 8.290 nan 0.000 0.445 161 R N 4.029 124.564 120.500 0.058 0.000 2.744 161 R HA 0.671 5.011 4.340 0.000 0.000 0.279 161 R C -2.104 174.199 176.300 0.006 0.000 0.977 161 R CA -0.660 55.465 56.100 0.042 0.000 0.906 161 R CB 1.653 31.994 30.300 0.068 0.000 1.197 161 R HN 0.729 nan 8.270 nan 0.000 0.463 162 I N 4.082 124.602 120.570 -0.083 0.000 2.378 162 I HA 0.302 4.472 4.170 0.000 0.000 0.291 162 I C -0.924 175.142 176.117 -0.086 0.000 0.992 162 I CA -0.534 60.603 61.300 -0.271 0.000 1.154 162 I CB 1.426 39.095 38.000 -0.552 0.000 1.315 162 I HN 0.458 nan 8.210 nan 0.000 0.448 163 F N 6.810 126.617 119.950 -0.239 0.000 2.388 163 F HA 0.860 5.387 4.527 0.000 0.000 0.358 163 F C 0.140 175.787 175.800 -0.255 0.000 1.122 163 F CA -0.854 57.037 58.000 -0.182 0.000 1.056 163 F CB 0.675 39.660 39.000 -0.025 0.000 1.155 163 F HN 0.457 nan 8.300 nan 0.000 0.461 164 G N 4.226 112.727 108.800 -0.499 0.000 3.015 164 G HA2 0.533 4.493 3.960 0.000 0.000 0.281 164 G HA3 0.533 4.493 3.960 0.000 0.000 0.281 164 G C -2.542 172.131 174.900 -0.378 0.000 1.386 164 G CA -0.800 43.984 45.100 -0.526 0.000 0.959 164 G HN 0.666 nan 8.290 nan 0.000 0.522 165 Y N -0.060 120.024 120.300 -0.360 0.000 2.399 165 Y HA 0.422 4.972 4.550 0.000 0.000 0.327 165 Y C 0.254 176.072 175.900 -0.138 0.000 1.111 165 Y CA -0.892 57.069 58.100 -0.230 0.000 1.047 165 Y CB 1.431 39.752 38.460 -0.232 0.000 1.259 165 Y HN 0.719 nan 8.280 nan 0.000 0.434 166 K N 5.139 125.146 120.400 -0.656 0.000 3.148 166 K HA -0.205 4.115 4.320 0.000 0.000 0.267 166 K C -0.617 175.859 176.600 -0.207 0.000 0.996 166 K CA 1.003 56.999 56.287 -0.484 0.000 0.737 166 K CB -0.940 31.210 32.500 -0.582 0.000 1.308 166 K HN 0.738 nan 8.250 nan 0.000 0.470 167 M N 0.775 120.289 119.600 -0.143 0.000 2.241 167 M HA 0.195 4.675 4.480 0.000 0.000 0.335 167 M C 0.879 177.160 176.300 -0.033 0.000 1.122 167 M CA -0.017 55.259 55.300 -0.039 0.000 1.164 167 M CB 0.576 33.164 32.600 -0.019 0.000 1.459 167 M HN 0.042 nan 8.290 nan 0.000 0.461 168 M N 1.399 120.992 119.600 -0.012 0.000 2.242 168 M HA 0.044 4.524 4.480 0.000 0.000 0.344 168 M C 1.192 177.441 176.300 -0.085 0.000 1.140 168 M CA 0.463 55.696 55.300 -0.111 0.000 1.160 168 M CB 0.435 32.819 32.600 -0.359 0.000 1.491 168 M HN 0.734 nan 8.290 nan 0.000 0.459 169 E N 1.784 121.968 120.200 -0.027 0.000 2.058 169 E HA -0.263 4.087 4.350 0.000 0.000 0.194 169 E C 1.614 178.237 176.600 0.038 0.000 0.997 169 E CA 2.162 58.571 56.400 0.014 0.000 0.801 169 E CB 0.002 29.718 29.700 0.027 0.000 0.746 169 E HN 0.846 nan 8.360 nan 0.000 0.450 170 H N -2.329 116.700 119.070 -0.068 0.000 2.491 170 H HA -0.006 4.550 4.556 0.000 0.000 0.290 170 H C 1.678 177.033 175.328 0.045 0.000 1.050 170 H CA 1.648 57.672 56.048 -0.039 0.000 1.309 170 H CB -0.381 29.331 29.762 -0.082 0.000 1.392 170 H HN 0.329 nan 8.280 nan 0.000 0.554 171 H N -0.022 118.761 119.070 -0.479 0.000 2.372 171 H HA 0.031 4.587 4.556 0.000 0.000 0.301 171 H C 2.014 177.329 175.328 -0.021 0.000 1.065 171 H CA 0.988 56.842 56.048 -0.322 0.000 1.364 171 H CB 0.271 29.886 29.762 -0.245 0.000 1.406 171 H HN 0.293 nan 8.280 nan 0.000 0.521 172 I N 0.882 121.563 120.570 0.185 0.000 2.226 172 I HA -0.311 3.859 4.170 0.000 0.000 0.245 172 I C 2.666 178.896 176.117 0.188 0.000 1.100 172 I CA 1.306 62.747 61.300 0.235 0.000 1.374 172 I CB -0.238 37.833 38.000 0.119 0.000 1.057 172 I HN 0.365 nan 8.210 nan 0.000 0.413 173 Q N 1.469 121.332 119.800 0.105 0.000 2.135 173 Q HA -0.242 4.098 4.340 0.000 0.000 0.204 173 Q C 2.051 178.083 176.000 0.053 0.000 0.981 173 Q CA 1.605 57.456 55.803 0.080 0.000 0.856 173 Q CB 0.081 28.861 28.738 0.071 0.000 0.902 173 Q HN 0.454 nan 8.270 nan 0.000 0.425 174 K N -0.610 119.786 120.400 -0.007 0.000 2.148 174 K HA -0.113 4.207 4.320 0.000 0.000 0.204 174 K C 1.762 178.269 176.600 -0.155 0.000 1.050 174 K CA 1.212 57.427 56.287 -0.120 0.000 0.942 174 K CB -0.064 32.290 32.500 -0.244 0.000 0.724 174 K HN 0.230 nan 8.250 nan 0.000 0.446 175 F N 1.072 121.042 119.950 0.032 0.000 2.187 175 F HA -0.147 4.380 4.527 0.000 0.000 0.295 175 F C 2.850 178.668 175.800 0.030 0.000 1.091 175 F CA 1.287 59.305 58.000 0.029 0.000 1.308 175 F CB -0.516 38.497 39.000 0.021 0.000 1.030 175 F HN 0.079 nan 8.300 nan 0.000 0.487 176 T N -3.031 111.652 114.554 0.216 0.000 2.962 176 T HA -0.149 4.201 4.350 0.000 0.000 0.270 176 T C 1.398 176.153 174.700 0.091 0.000 1.088 176 T CA 1.352 63.532 62.100 0.132 0.000 1.127 176 T CB -0.452 68.477 68.868 0.102 0.000 0.883 176 T HN 0.051 nan 8.240 nan 0.000 0.493 177 D N 2.073 122.517 120.400 0.074 0.000 2.178 177 D HA -0.030 4.610 4.640 0.000 0.000 0.201 177 D C 1.840 178.168 176.300 0.047 0.000 0.980 177 D CA 1.058 55.085 54.000 0.046 0.000 0.842 177 D CB -0.290 40.524 40.800 0.024 0.000 0.948 177 D HN 0.751 nan 8.370 nan 0.000 0.472 178 I N -4.092 116.515 120.570 0.062 0.000 3.812 178 I HA 0.351 4.521 4.170 0.000 0.000 0.320 178 I C 1.125 177.285 176.117 0.072 0.000 1.276 178 I CA 0.433 61.770 61.300 0.062 0.000 1.164 178 I CB 0.200 38.241 38.000 0.069 0.000 1.009 178 I HN 0.010 nan 8.210 nan 0.000 0.431 179 G N 1.151 109.996 108.800 0.075 0.000 2.184 179 G HA2 -0.181 3.779 3.960 0.000 0.000 0.206 179 G HA3 -0.181 3.779 3.960 0.000 0.000 0.206 179 G C 0.122 175.066 174.900 0.074 0.000 0.995 179 G CA -0.225 44.915 45.100 0.066 0.000 0.651 179 G HN 0.324 nan 8.290 nan 0.000 0.511 180 M N 1.960 121.621 119.600 0.101 0.000 2.242 180 M HA 0.459 4.939 4.480 0.000 0.000 0.344 180 M C 1.103 177.448 176.300 0.075 0.000 1.140 180 M CA 0.181 55.536 55.300 0.091 0.000 1.160 180 M CB 1.177 33.848 32.600 0.118 0.000 1.491 180 M HN 0.481 nan 8.290 nan 0.000 0.459 181 S N 1.158 116.891 115.700 0.055 0.000 2.654 181 S HA 0.636 5.106 4.470 0.000 0.000 0.283 181 S C -0.706 173.925 174.600 0.053 0.000 1.180 181 S CA -0.930 57.300 58.200 0.051 0.000 1.021 181 S CB 1.894 65.118 63.200 0.040 0.000 1.018 181 S HN 0.878 nan 8.310 nan 0.000 0.532 182 C N 2.391 121.724 119.300 0.055 0.000 2.783 182 C HA 0.854 5.314 4.460 0.000 0.000 0.312 182 C C -1.641 173.386 174.990 0.062 0.000 1.182 182 C CA -0.543 58.509 59.018 0.057 0.000 1.432 182 C CB 0.825 28.596 27.740 0.053 0.000 1.933 182 C HN 1.184 nan 8.230 nan 0.000 0.473 183 K N 5.289 125.738 120.400 0.083 0.000 2.525 183 K HA 0.703 5.023 4.320 0.000 0.000 0.254 183 K C -1.671 174.989 176.600 0.099 0.000 0.934 183 K CA -0.674 55.666 56.287 0.089 0.000 0.802 183 K CB 1.312 33.873 32.500 0.102 0.000 1.295 183 K HN 0.640 nan 8.250 nan 0.000 0.433 184 I N 2.559 123.169 120.570 0.066 0.000 2.339 184 I HA 0.352 4.522 4.170 0.000 0.000 0.290 184 I C 0.284 176.448 176.117 0.078 0.000 0.994 184 I CA -0.821 60.505 61.300 0.043 0.000 1.191 184 I CB 1.719 39.722 38.000 0.005 0.000 1.343 184 I HN 0.865 nan 8.210 nan 0.000 0.458 185 A N 5.761 128.649 122.820 0.113 0.000 2.296 185 A HA 0.311 4.631 4.320 0.000 0.000 0.264 185 A C 1.170 178.810 177.584 0.093 0.000 1.097 185 A CA -0.306 51.815 52.037 0.140 0.000 0.811 185 A CB 0.448 19.592 19.000 0.240 0.000 1.072 185 A HN 0.804 nan 8.150 nan 0.000 0.495 186 K N 1.202 121.653 120.400 0.085 0.000 2.034 186 K HA -0.201 4.119 4.320 0.000 0.000 0.214 186 K C 1.554 178.199 176.600 0.075 0.000 1.051 186 K CA 2.073 58.400 56.287 0.066 0.000 0.931 186 K CB -0.289 32.245 32.500 0.057 0.000 0.715 186 K HN 0.833 nan 8.250 nan 0.000 0.446 187 N N 0.100 118.857 118.700 0.095 0.000 2.609 187 N HA -0.062 4.678 4.740 0.000 0.000 0.190 187 N C 0.963 176.571 175.510 0.164 0.000 1.157 187 N CA 1.268 54.387 53.050 0.114 0.000 0.918 187 N CB 0.166 38.720 38.487 0.111 0.000 0.978 187 N HN 0.384 nan 8.380 nan 0.000 0.448 188 G N -0.274 108.600 108.800 0.123 0.000 2.175 188 G HA2 -0.282 3.678 3.960 0.000 0.000 0.244 188 G HA3 -0.282 3.678 3.960 0.000 0.000 0.244 188 G C -0.241 174.722 174.900 0.105 0.000 0.982 188 G CA -0.074 45.082 45.100 0.094 0.000 0.641 188 G HN 0.484 nan 8.290 nan 0.000 0.527 189 N N 0.285 119.066 118.700 0.135 0.000 2.492 189 N HA 0.406 5.146 4.740 0.000 0.000 0.262 189 N C 0.244 175.625 175.510 -0.215 0.000 1.202 189 N CA 0.195 53.264 53.050 0.031 0.000 0.926 189 N CB 1.513 40.001 38.487 0.001 0.000 1.078 189 N HN 0.204 nan 8.380 nan 0.000 0.454 190 V N 3.469 123.217 119.914 -0.277 0.000 2.394 190 V HA 0.312 4.432 4.120 0.000 0.000 0.282 190 V C -0.711 175.170 176.094 -0.355 0.000 1.031 190 V CA -0.553 61.601 62.300 -0.243 0.000 0.881 190 V CB 0.156 31.880 31.823 -0.164 0.000 0.982 190 V HN 0.491 nan 8.190 nan 0.000 0.451 191 Y N 5.201 125.538 120.300 0.062 0.000 2.326 191 Y HA 0.664 5.214 4.550 0.000 0.000 0.331 191 Y C -0.380 175.510 175.900 -0.017 0.000 0.962 191 Y CA -0.735 57.388 58.100 0.038 0.000 1.167 191 Y CB 1.685 40.163 38.460 0.030 0.000 1.148 191 Y HN 0.446 nan 8.280 nan 0.000 0.463 192 L N 4.499 125.765 121.223 0.072 0.000 2.322 192 L HA 0.535 4.875 4.340 0.000 0.000 0.281 192 L C -0.528 176.346 176.870 0.007 0.000 1.014 192 L CA -0.331 54.504 54.840 -0.009 0.000 0.815 192 L CB 1.284 43.246 42.059 -0.162 0.000 1.247 192 L HN 0.570 nan 8.230 nan 0.000 0.421 193 D N 3.182 123.596 120.400 0.023 0.000 2.601 193 D HA 0.685 5.326 4.640 0.000 0.000 0.230 193 D C -1.030 175.288 176.300 0.031 0.000 1.106 193 D CA -0.298 53.717 54.000 0.025 0.000 0.873 193 D CB 3.331 44.145 40.800 0.024 0.000 1.515 193 D HN 0.339 nan 8.370 nan 0.000 0.468 194 I N 0.198 120.787 120.570 0.033 0.000 2.828 194 I HA 0.107 4.277 4.170 0.000 0.000 0.295 194 I C -1.270 174.868 176.117 0.035 0.000 1.459 194 I CA -0.786 60.538 61.300 0.040 0.000 1.015 194 I CB 1.981 40.014 38.000 0.055 0.000 1.345 194 I HN -0.022 nan 8.210 nan 0.000 0.449 195 K N 5.173 125.592 120.400 0.032 0.000 2.436 195 K HA 0.207 4.527 4.320 0.000 0.000 0.275 195 K C -0.386 176.233 176.600 0.031 0.000 0.999 195 K CA -0.059 56.245 56.287 0.027 0.000 0.980 195 K CB 0.383 32.897 32.500 0.023 0.000 0.919 195 K HN 0.537 nan 8.250 nan 0.000 0.484 196 R N 0.956 121.474 120.500 0.030 0.000 2.491 196 R HA 0.139 4.479 4.340 0.000 0.000 0.283 196 R C 0.107 176.423 176.300 0.027 0.000 1.072 196 R CA 0.195 56.314 56.100 0.032 0.000 1.048 196 R CB 0.566 30.886 30.300 0.033 0.000 0.983 196 R HN 0.874 nan 8.270 nan 0.000 0.450 197 S N 0.262 115.977 115.700 0.026 0.000 2.586 197 S HA 0.306 4.776 4.470 0.000 0.000 0.277 197 S C 0.251 174.862 174.600 0.019 0.000 1.131 197 S CA -0.449 57.764 58.200 0.021 0.000 0.848 197 S CB 1.249 64.462 63.200 0.022 0.000 1.091 197 S HN 0.548 nan 8.310 nan 0.000 0.453 198 A N 1.495 124.324 122.820 0.015 0.000 1.917 198 A HA -0.084 4.236 4.320 0.000 0.000 0.219 198 A C 1.845 179.436 177.584 0.013 0.000 1.182 198 A CA 2.062 54.105 52.037 0.010 0.000 0.633 198 A CB -1.174 17.830 19.000 0.007 0.000 0.819 198 A HN 0.923 nan 8.150 nan 0.000 0.448 199 E N -0.417 119.793 120.200 0.017 0.000 2.051 199 E HA -0.174 4.176 4.350 0.000 0.000 0.192 199 E C 1.833 178.450 176.600 0.028 0.000 0.991 199 E CA 1.137 57.549 56.400 0.020 0.000 0.799 199 E CB -0.209 29.503 29.700 0.020 0.000 0.748 199 E HN 0.544 nan 8.360 nan 0.000 0.449 200 N N 0.821 119.540 118.700 0.033 0.000 2.188 200 N HA -0.097 4.643 4.740 0.000 0.000 0.184 200 N C 1.879 177.420 175.510 0.051 0.000 1.018 200 N CA 0.798 53.875 53.050 0.046 0.000 0.858 200 N CB -0.134 38.381 38.487 0.047 0.000 0.989 200 N HN 0.178 nan 8.380 nan 0.000 0.426 201 I N 1.027 121.618 120.570 0.035 0.000 2.226 201 I HA -0.249 3.921 4.170 0.000 0.000 0.245 201 I C 2.393 178.521 176.117 0.018 0.000 1.100 201 I CA 1.179 62.494 61.300 0.026 0.000 1.374 201 I CB -0.197 37.807 38.000 0.007 0.000 1.057 201 I HN 0.211 nan 8.210 nan 0.000 0.413 202 E N 1.226 121.436 120.200 0.016 0.000 2.072 202 E HA -0.213 4.137 4.350 0.000 0.000 0.191 202 E C 2.272 178.893 176.600 0.035 0.000 0.985 202 E CA 1.241 57.649 56.400 0.014 0.000 0.801 202 E CB -0.039 29.668 29.700 0.011 0.000 0.750 202 E HN 0.446 nan 8.360 nan 0.000 0.452 203 A N 0.537 123.386 122.820 0.047 0.000 1.883 203 A HA -0.183 4.137 4.320 0.000 0.000 0.217 203 A C 2.438 180.085 177.584 0.105 0.000 1.186 203 A CA 1.754 53.829 52.037 0.062 0.000 0.624 203 A CB -0.916 18.122 19.000 0.062 0.000 0.822 203 A HN 0.236 nan 8.150 nan 0.000 0.444 204 V N 0.212 120.211 119.914 0.143 0.000 2.287 204 V HA -0.285 3.835 4.120 0.000 0.000 0.248 204 V C 2.430 178.695 176.094 0.285 0.000 1.053 204 V CA 2.168 64.625 62.300 0.262 0.000 1.027 204 V CB -0.691 31.260 31.823 0.214 0.000 0.646 204 V HN 0.580 nan 8.190 nan 0.000 0.447 205 I N -0.238 120.403 120.570 0.118 0.000 2.394 205 I HA -0.196 3.974 4.170 0.000 0.000 0.251 205 I C 2.472 178.656 176.117 0.112 0.000 1.136 205 I CA 1.582 62.892 61.300 0.016 0.000 1.425 205 I CB -0.598 37.313 38.000 -0.149 0.000 1.079 205 I HN 0.322 nan 8.210 nan 0.000 0.425 206 T N 0.465 115.073 114.554 0.091 0.000 2.777 206 T HA -0.103 4.247 4.350 0.000 0.000 0.266 206 T C 2.049 176.787 174.700 0.062 0.000 1.040 206 T CA 1.111 63.256 62.100 0.076 0.000 1.141 206 T CB -0.201 68.693 68.868 0.042 0.000 0.868 206 T HN 0.095 nan 8.240 nan 0.000 0.444 207 V N 1.758 121.694 119.914 0.036 0.000 2.343 207 V HA -0.167 3.953 4.120 0.000 0.000 0.247 207 V C 2.878 178.894 176.094 -0.130 0.000 1.051 207 V CA 1.687 63.913 62.300 -0.125 0.000 1.036 207 V CB -1.158 30.484 31.823 -0.302 0.000 0.654 207 V HN 0.523 nan 8.190 nan 0.000 0.451 208 A N 0.641 123.558 122.820 0.163 0.000 1.933 208 A HA -0.210 4.110 4.320 0.000 0.000 0.218 208 A C 2.512 180.336 177.584 0.400 0.000 1.175 208 A CA 2.209 54.494 52.037 0.413 0.000 0.628 208 A CB -0.704 18.664 19.000 0.614 0.000 0.814 208 A HN 0.699 nan 8.150 nan 0.000 0.444 209 S N -0.435 115.473 115.700 0.348 0.000 2.481 209 S HA -0.059 4.411 4.470 0.000 0.000 0.231 209 S C 1.110 175.742 174.600 0.053 0.000 0.996 209 S CA 1.188 59.517 58.200 0.216 0.000 0.942 209 S CB -0.255 63.053 63.200 0.180 0.000 0.768 209 S HN 0.666 nan 8.310 nan 0.000 0.520 210 E N 0.626 120.838 120.200 0.020 0.000 2.501 210 E HA 0.351 4.701 4.350 0.000 0.000 0.200 210 E C -0.032 176.536 176.600 -0.055 0.000 1.016 210 E CA -0.341 56.046 56.400 -0.022 0.000 0.921 210 E CB 0.255 29.941 29.700 -0.024 0.000 1.034 210 E HN 0.521 nan 8.360 nan 0.000 0.468 211 L N 0.000 121.157 121.223 -0.110 0.000 2.949 211 L HA 0.000 4.340 4.340 0.000 0.000 0.249 211 L CA 0.000 54.696 54.840 -0.240 0.000 0.813 211 L CB 0.000 41.715 42.059 -0.573 0.000 0.961 211 L HN 0.000 nan 8.230 nan 0.000 0.502