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 3gk5_1_A DATA FIRST_RESID 101 DATA SEQUENCE YRSINAADLY ENIKAYTVLD VREPFELIFG SIANSINIPI SELREKWKIL DATA SEQUENCE ERDKKYAVIC AHGNRSAAAV EFLSQLGLNI VDVEGGIQSW IEEGYPVVLE 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 101 Y HA 0.000 nan 4.550 nan 0.000 0.201 101 Y C 0.000 175.915 175.900 0.024 0.000 1.272 101 Y CA 0.000 58.110 58.100 0.016 0.000 1.940 101 Y CB 0.000 38.468 38.460 0.014 0.000 1.050 102 R N 2.655 122.810 120.500 -0.576 0.000 2.854 102 R HA 0.875 5.214 4.340 -0.001 0.000 0.271 102 R C -1.141 174.821 176.300 -0.563 0.000 0.994 102 R CA -1.126 54.730 56.100 -0.407 0.000 0.945 102 R CB 2.186 32.391 30.300 -0.159 0.000 1.194 102 R HN 0.515 nan 8.270 nan 0.000 0.476 103 S N 0.439 115.965 115.700 -0.291 0.000 2.599 103 S HA 0.756 5.225 4.470 -0.001 0.000 0.287 103 S C -1.387 173.163 174.600 -0.084 0.000 1.105 103 S CA -0.754 57.332 58.200 -0.190 0.000 0.899 103 S CB 0.987 64.134 63.200 -0.089 0.000 1.100 103 S HN 0.537 nan 8.310 nan 0.000 0.482 104 I N 3.124 123.654 120.570 -0.067 0.000 2.607 104 I HA 0.395 4.564 4.170 -0.001 0.000 0.290 104 I C -0.437 175.660 176.117 -0.034 0.000 1.129 104 I CA -0.615 60.648 61.300 -0.061 0.000 1.042 104 I CB 1.700 39.613 38.000 -0.144 0.000 1.242 104 I HN 0.836 nan 8.210 nan 0.000 0.421 105 N N 4.407 123.103 118.700 -0.006 0.000 2.381 105 N HA 0.128 4.868 4.740 -0.001 0.000 0.241 105 N C 1.069 176.597 175.510 0.031 0.000 1.279 105 N CA 0.729 53.795 53.050 0.026 0.000 0.896 105 N CB 1.525 40.034 38.487 0.036 0.000 1.118 105 N HN 0.785 nan 8.380 nan 0.000 0.438 106 A N 2.789 125.657 122.820 0.080 0.000 1.877 106 A HA -0.111 4.208 4.320 -0.001 0.000 0.216 106 A C 2.171 179.719 177.584 -0.061 0.000 1.186 106 A CA 1.875 53.971 52.037 0.098 0.000 0.620 106 A CB -1.200 17.918 19.000 0.197 0.000 0.822 106 A HN 0.825 nan 8.150 nan 0.000 0.443 107 A N 0.007 122.850 122.820 0.037 0.000 1.908 107 A HA -0.226 4.094 4.320 -0.001 0.000 0.218 107 A C 1.786 179.393 177.584 0.039 0.000 1.181 107 A CA 2.025 54.102 52.037 0.066 0.000 0.627 107 A CB -0.646 18.441 19.000 0.144 0.000 0.818 107 A HN 0.495 nan 8.150 nan 0.000 0.445 108 D N -0.423 119.994 120.400 0.028 0.000 2.084 108 D HA -0.141 4.498 4.640 -0.001 0.000 0.194 108 D C 1.899 178.194 176.300 -0.008 0.000 0.990 108 D CA 1.459 55.472 54.000 0.021 0.000 0.826 108 D CB -0.569 40.236 40.800 0.008 0.000 0.971 108 D HN 0.332 nan 8.370 nan 0.000 0.453 109 L N 0.256 121.438 121.223 -0.069 0.000 1.990 109 L HA -0.227 4.113 4.340 -0.001 0.000 0.213 109 L C 2.303 179.193 176.870 0.033 0.000 1.072 109 L CA 1.700 56.461 54.840 -0.131 0.000 0.755 109 L CB -1.199 40.803 42.059 -0.095 0.000 0.889 109 L HN 0.112 nan 8.230 nan 0.000 0.432 110 Y N 0.476 120.719 120.300 -0.095 0.000 2.165 110 Y HA -0.264 4.285 4.550 -0.001 0.000 0.286 110 Y C 2.389 178.260 175.900 -0.049 0.000 1.155 110 Y CA 2.171 60.187 58.100 -0.140 0.000 1.164 110 Y CB -0.084 37.956 38.460 -0.701 0.000 0.978 110 Y HN 0.413 nan 8.280 nan 0.000 0.513 111 E N -0.417 119.775 120.200 -0.014 0.000 2.268 111 E HA -0.142 4.207 4.350 -0.001 0.000 0.195 111 E C 0.750 177.324 176.600 -0.043 0.000 0.995 111 E CA 0.887 57.262 56.400 -0.043 0.000 0.836 111 E CB -0.013 29.718 29.700 0.051 0.000 0.763 111 E HN 0.525 nan 8.360 nan 0.000 0.491 112 N N 0.558 119.271 118.700 0.022 0.000 2.238 112 N HA 0.039 4.778 4.740 -0.001 0.000 0.235 112 N C 1.144 176.748 175.510 0.156 0.000 1.209 112 N CA -0.041 53.072 53.050 0.105 0.000 0.879 112 N CB 0.706 39.343 38.487 0.249 0.000 1.136 112 N HN 0.127 nan 8.380 nan 0.000 0.517 113 I N 1.769 122.363 120.570 0.040 0.000 2.229 113 I HA -0.315 3.854 4.170 -0.001 0.000 0.250 113 I C 1.373 177.528 176.117 0.063 0.000 1.096 113 I CA 1.814 63.146 61.300 0.053 0.000 1.358 113 I CB 0.070 38.047 38.000 -0.037 0.000 1.047 113 I HN 0.063 nan 8.210 nan 0.000 0.422 114 K N 0.413 120.821 120.400 0.013 0.000 2.296 114 K HA 0.038 4.357 4.320 -0.001 0.000 0.200 114 K C 1.930 178.515 176.600 -0.026 0.000 1.048 114 K CA 0.965 57.246 56.287 -0.010 0.000 0.966 114 K CB -0.076 32.405 32.500 -0.032 0.000 0.754 114 K HN 0.419 nan 8.250 nan 0.000 0.466 115 A N 0.309 123.119 122.820 -0.017 0.000 2.123 115 A HA 0.032 4.351 4.320 -0.001 0.000 0.214 115 A C 0.184 177.587 177.584 -0.302 0.000 1.152 115 A CA 0.644 52.584 52.037 -0.162 0.000 0.728 115 A CB -0.031 18.841 19.000 -0.213 0.000 0.814 115 A HN 0.105 nan 8.150 nan 0.000 0.464 116 Y N -1.625 118.627 120.300 -0.079 0.000 2.602 116 Y HA 0.548 5.097 4.550 -0.001 0.000 0.330 116 Y C 0.200 176.036 175.900 -0.106 0.000 1.114 116 Y CA -0.778 57.265 58.100 -0.094 0.000 1.182 116 Y CB 1.597 40.024 38.460 -0.055 0.000 1.305 116 Y HN -0.159 nan 8.280 nan 0.000 0.502 117 T N 1.715 116.304 114.554 0.058 0.000 2.991 117 T HA 0.307 4.656 4.350 -0.001 0.000 0.347 117 T C -0.955 173.832 174.700 0.146 0.000 1.122 117 T CA -0.601 61.508 62.100 0.015 0.000 1.062 117 T CB 0.069 68.838 68.868 -0.165 0.000 1.043 117 T HN 0.323 nan 8.240 nan 0.000 0.491 118 V N 4.814 124.776 119.914 0.081 0.000 2.557 118 V HA 0.103 4.222 4.120 -0.001 0.000 0.301 118 V C 0.478 176.617 176.094 0.076 0.000 1.026 118 V CA -0.074 62.246 62.300 0.034 0.000 1.137 118 V CB 0.336 32.101 31.823 -0.097 0.000 0.917 118 V HN 0.691 nan 8.190 nan 0.000 0.484 119 L N 5.048 126.321 121.223 0.083 0.000 2.276 119 L HA 0.463 4.802 4.340 -0.001 0.000 0.286 119 L C -0.278 176.581 176.870 -0.020 0.000 1.024 119 L CA -0.358 54.508 54.840 0.043 0.000 0.826 119 L CB 1.346 43.415 42.059 0.016 0.000 1.211 119 L HN 0.661 nan 8.230 nan 0.000 0.422 120 D N 4.029 124.404 120.400 -0.041 0.000 2.359 120 D HA 0.114 4.753 4.640 -0.001 0.000 0.230 120 D C 0.666 176.932 176.300 -0.057 0.000 1.118 120 D CA -0.272 53.688 54.000 -0.068 0.000 0.844 120 D CB 1.816 42.563 40.800 -0.088 0.000 1.059 120 D HN 0.395 nan 8.370 nan 0.000 0.493 121 V N 2.129 122.011 119.914 -0.054 0.000 3.421 121 V HA 0.330 4.449 4.120 -0.001 0.000 0.316 121 V C 0.843 176.900 176.094 -0.062 0.000 1.347 121 V CA -0.320 61.953 62.300 -0.044 0.000 1.183 121 V CB -0.676 31.133 31.823 -0.025 0.000 1.092 121 V HN 0.244 nan 8.190 nan 0.000 0.433 122 R N 0.819 121.263 120.500 -0.093 0.000 2.583 122 R HA 0.419 4.758 4.340 -0.001 0.000 0.268 122 R C -0.009 176.192 176.300 -0.164 0.000 1.101 122 R CA -0.692 55.326 56.100 -0.136 0.000 1.180 122 R CB 0.487 30.684 30.300 -0.173 0.000 1.128 122 R HN 0.325 nan 8.270 nan 0.000 0.568 123 E N 2.495 122.541 120.200 -0.257 0.000 2.383 123 E HA 0.024 4.373 4.350 -0.001 0.000 0.264 123 E C -1.507 174.897 176.600 -0.326 0.000 1.050 123 E CA -1.929 54.316 56.400 -0.258 0.000 0.896 123 E CB 0.395 29.929 29.700 -0.276 0.000 0.982 123 E HN 0.390 nan 8.360 nan 0.000 0.424 124 P HA -0.204 nan 4.420 nan 0.000 0.217 124 P C 1.364 178.620 177.300 -0.073 0.000 1.151 124 P CA 1.505 64.558 63.100 -0.079 0.000 0.849 124 P CB -0.171 31.531 31.700 0.003 0.000 0.787 125 F N 0.558 120.503 119.950 -0.010 0.000 2.451 125 F HA 0.072 4.598 4.527 -0.001 0.000 0.299 125 F C 1.714 177.516 175.800 0.003 0.000 1.101 125 F CA 0.523 58.508 58.000 -0.025 0.000 1.436 125 F CB -1.470 37.541 39.000 0.018 0.000 1.074 125 F HN -0.094 nan 8.300 nan 0.000 0.553 126 E N 0.491 120.374 120.200 -0.530 0.000 2.230 126 E HA -0.028 4.321 4.350 -0.001 0.000 0.192 126 E C 1.798 178.376 176.600 -0.036 0.000 0.987 126 E CA 0.521 56.782 56.400 -0.232 0.000 0.841 126 E CB -0.136 29.301 29.700 -0.439 0.000 0.783 126 E HN 0.366 nan 8.360 nan 0.000 0.481 127 L N 0.623 121.779 121.223 -0.113 0.000 2.395 127 L HA -0.078 4.261 4.340 -0.001 0.000 0.218 127 L C 2.112 178.933 176.870 -0.082 0.000 1.130 127 L CA 0.768 55.564 54.840 -0.073 0.000 0.826 127 L CB -0.318 41.691 42.059 -0.083 0.000 0.941 127 L HN 0.242 nan 8.230 nan 0.000 0.451 128 I N -4.689 115.771 120.570 -0.183 0.000 2.756 128 I HA -0.149 4.020 4.170 -0.001 0.000 0.262 128 I C 1.560 177.490 176.117 -0.311 0.000 1.225 128 I CA 1.560 62.690 61.300 -0.283 0.000 1.472 128 I CB -0.710 37.042 38.000 -0.413 0.000 1.094 128 I HN -0.045 nan 8.210 nan 0.000 0.454 129 F N 2.063 122.029 119.950 0.027 0.000 2.765 129 F HA 0.593 5.119 4.527 -0.001 0.000 0.302 129 F C 1.302 177.117 175.800 0.026 0.000 1.111 129 F CA -0.062 57.958 58.000 0.033 0.000 1.359 129 F CB -0.217 38.807 39.000 0.041 0.000 1.097 129 F HN 0.281 nan 8.300 nan 0.000 0.577 130 G N 0.028 108.906 108.800 0.131 0.000 2.521 130 G HA2 0.366 4.325 3.960 -0.001 0.000 0.589 130 G HA3 0.366 4.325 3.960 -0.001 0.000 0.589 130 G C -1.075 173.847 174.900 0.038 0.000 1.501 130 G CA -0.665 44.492 45.100 0.095 0.000 0.887 130 G HN 0.416 nan 8.290 nan 0.000 0.654 131 S N 0.826 116.530 115.700 0.006 0.000 2.570 131 S HA 0.783 5.252 4.470 -0.001 0.000 0.270 131 S C -0.259 174.285 174.600 -0.093 0.000 1.149 131 S CA -1.055 57.104 58.200 -0.069 0.000 0.837 131 S CB 1.470 64.628 63.200 -0.070 0.000 1.124 131 S HN 1.105 nan 8.310 nan 0.000 0.465 132 I N 2.176 122.606 120.570 -0.234 0.000 2.588 132 I HA 0.381 4.550 4.170 -0.001 0.000 0.283 132 I C 1.199 177.253 176.117 -0.105 0.000 1.119 132 I CA -0.365 60.779 61.300 -0.260 0.000 1.419 132 I CB 0.634 38.289 38.000 -0.574 0.000 1.394 132 I HN 0.943 nan 8.210 nan 0.000 0.562 133 A N 5.647 128.459 122.820 -0.013 0.000 2.531 133 A HA 0.028 4.348 4.320 -0.001 0.000 0.236 133 A C 1.025 178.605 177.584 -0.007 0.000 1.062 133 A CA -0.022 52.022 52.037 0.012 0.000 0.760 133 A CB -0.176 18.858 19.000 0.057 0.000 0.995 133 A HN 0.974 nan 8.150 nan 0.000 0.501 134 N N -0.643 118.056 118.700 -0.002 0.000 2.713 134 N HA -0.180 4.559 4.740 -0.001 0.000 0.251 134 N C 0.225 175.734 175.510 -0.003 0.000 1.117 134 N CA 1.406 54.456 53.050 0.001 0.000 0.770 134 N CB -1.949 36.542 38.487 0.007 0.000 1.137 134 N HN 1.136 nan 8.380 nan 0.000 0.566 135 S N 0.121 115.806 115.700 -0.025 0.000 2.505 135 S HA 0.447 4.917 4.470 -0.001 0.000 0.276 135 S C 0.356 174.952 174.600 -0.007 0.000 1.274 135 S CA -0.912 57.273 58.200 -0.026 0.000 1.053 135 S CB 1.569 64.719 63.200 -0.082 0.000 0.919 135 S HN 0.290 nan 8.310 nan 0.000 0.490 136 I N 3.145 123.730 120.570 0.026 0.000 2.529 136 I HA 0.255 4.424 4.170 -0.001 0.000 0.284 136 I C 0.209 176.325 176.117 -0.002 0.000 1.082 136 I CA -0.332 60.983 61.300 0.024 0.000 1.406 136 I CB 0.473 38.508 38.000 0.058 0.000 1.405 136 I HN 0.905 nan 8.210 nan 0.000 0.548 137 N N 7.873 126.565 118.700 -0.013 0.000 2.437 137 N HA 0.406 5.145 4.740 -0.001 0.000 0.259 137 N C -1.407 174.091 175.510 -0.020 0.000 0.983 137 N CA -0.483 52.551 53.050 -0.027 0.000 0.937 137 N CB 0.623 39.088 38.487 -0.037 0.000 1.122 137 N HN 0.582 nan 8.380 nan 0.000 0.499 138 I N 4.812 125.369 120.570 -0.022 0.000 2.493 138 I HA 0.299 4.468 4.170 -0.001 0.000 0.279 138 I C -2.443 173.665 176.117 -0.015 0.000 1.045 138 I CA -2.082 59.212 61.300 -0.010 0.000 1.106 138 I CB 2.129 40.131 38.000 0.002 0.000 1.216 138 I HN 0.320 nan 8.210 nan 0.000 0.459 139 P HA 0.123 nan 4.420 nan 0.000 0.268 139 P C 1.309 178.599 177.300 -0.016 0.000 1.205 139 P CA -0.181 62.904 63.100 -0.025 0.000 0.771 139 P CB 0.611 32.299 31.700 -0.019 0.000 0.858 140 I N -0.916 119.639 120.570 -0.024 0.000 2.657 140 I HA -0.194 3.975 4.170 -0.001 0.000 0.261 140 I C 1.008 177.100 176.117 -0.042 0.000 1.212 140 I CA 1.555 62.834 61.300 -0.035 0.000 1.453 140 I CB -0.785 37.190 38.000 -0.041 0.000 1.092 140 I HN 0.108 nan 8.210 nan 0.000 0.452 141 S N 0.570 116.257 115.700 -0.022 0.000 2.603 141 S HA 0.055 4.525 4.470 -0.001 0.000 0.220 141 S C 1.304 175.900 174.600 -0.007 0.000 0.967 141 S CA 0.520 58.710 58.200 -0.017 0.000 0.920 141 S CB -0.095 63.105 63.200 0.001 0.000 0.773 141 S HN 0.635 nan 8.310 nan 0.000 0.529 142 E N -0.270 119.931 120.200 0.002 0.000 2.536 142 E HA 0.192 4.542 4.350 -0.001 0.000 0.220 142 E C 1.309 177.942 176.600 0.054 0.000 0.876 142 E CA -0.169 56.245 56.400 0.022 0.000 1.190 142 E CB -0.071 29.640 29.700 0.020 0.000 1.191 142 E HN 0.154 nan 8.360 nan 0.000 0.557 143 L N 2.376 123.627 121.223 0.047 0.000 2.051 143 L HA -0.224 4.115 4.340 -0.001 0.000 0.214 143 L C 2.495 179.511 176.870 0.244 0.000 1.076 143 L CA 2.067 56.979 54.840 0.119 0.000 0.758 143 L CB -0.311 41.785 42.059 0.060 0.000 0.890 143 L HN 0.016 nan 8.230 nan 0.000 0.433 144 R N -0.538 120.015 120.500 0.089 0.000 2.091 144 R HA -0.203 4.137 4.340 -0.001 0.000 0.238 144 R C 1.897 178.428 176.300 0.383 0.000 1.136 144 R CA 2.076 58.270 56.100 0.157 0.000 0.959 144 R CB -0.237 30.018 30.300 -0.074 0.000 0.856 144 R HN 0.416 nan 8.270 nan 0.000 0.437 145 E N -0.250 120.073 120.200 0.205 0.000 2.318 145 E HA 0.032 4.381 4.350 -0.001 0.000 0.193 145 E C 0.495 177.139 176.600 0.074 0.000 0.998 145 E CA 0.820 57.304 56.400 0.140 0.000 0.859 145 E CB 0.524 30.265 29.700 0.067 0.000 0.812 145 E HN 0.294 nan 8.360 nan 0.000 0.492 146 K N 0.401 120.861 120.400 0.100 0.000 2.646 146 K HA 0.103 4.422 4.320 -0.001 0.000 0.206 146 K C 0.362 176.978 176.600 0.026 0.000 1.069 146 K CA -0.254 56.037 56.287 0.008 0.000 1.067 146 K CB 0.377 32.884 32.500 0.011 0.000 0.807 146 K HN 0.280 nan 8.250 nan 0.000 0.482 147 W N 1.411 122.734 121.300 0.038 0.000 2.905 147 W HA 0.069 4.729 4.660 -0.001 0.000 0.251 147 W C 0.548 177.059 176.519 -0.014 0.000 1.305 147 W CA -0.036 57.320 57.345 0.017 0.000 1.465 147 W CB -0.259 29.258 29.460 0.095 0.000 1.122 147 W HN -0.090 nan 8.180 nan 0.000 0.659 148 K N 1.296 121.147 120.400 -0.915 0.000 2.362 148 K HA -0.051 4.269 4.320 -0.001 0.000 0.200 148 K C 1.741 178.111 176.600 -0.383 0.000 1.046 148 K CA 1.278 57.004 56.287 -0.934 0.000 0.952 148 K CB -0.205 31.816 32.500 -0.798 0.000 0.753 148 K HN 0.254 nan 8.250 nan 0.000 0.466 149 I N 1.182 121.618 120.570 -0.224 0.000 3.176 149 I HA -0.108 4.062 4.170 -0.001 0.000 0.275 149 I C 0.198 176.293 176.117 -0.037 0.000 1.298 149 I CA 0.062 61.300 61.300 -0.103 0.000 1.445 149 I CB -0.189 37.772 38.000 -0.064 0.000 1.075 149 I HN -0.010 nan 8.210 nan 0.000 0.482 150 L N 1.253 122.457 121.223 -0.033 0.000 2.380 150 L HA 0.161 4.501 4.340 -0.001 0.000 0.273 150 L C 0.387 177.347 176.870 0.150 0.000 1.138 150 L CA 0.183 55.044 54.840 0.036 0.000 0.832 150 L CB -0.005 42.003 42.059 -0.085 0.000 1.124 150 L HN -0.011 nan 8.230 nan 0.000 0.454 151 E N 1.569 121.953 120.200 0.307 0.000 2.338 151 E HA 0.169 4.518 4.350 -0.001 0.000 0.272 151 E C 0.867 177.616 176.600 0.247 0.000 1.029 151 E CA 0.115 56.642 56.400 0.212 0.000 0.872 151 E CB 0.709 30.493 29.700 0.140 0.000 1.015 151 E HN 0.322 nan 8.360 nan 0.000 0.417 152 R N 2.339 122.922 120.500 0.137 0.000 2.161 152 R HA -0.063 4.277 4.340 -0.001 0.000 0.213 152 R C 0.396 176.735 176.300 0.065 0.000 1.055 152 R CA 1.049 57.222 56.100 0.120 0.000 0.996 152 R CB 0.296 30.645 30.300 0.082 0.000 0.901 152 R HN 0.604 nan 8.270 nan 0.000 0.456 153 D N 0.231 120.647 120.400 0.027 0.000 2.352 153 D HA 0.002 4.642 4.640 -0.001 0.000 0.236 153 D C -0.459 175.793 176.300 -0.082 0.000 1.148 153 D CA 0.167 54.154 54.000 -0.023 0.000 0.844 153 D CB 0.207 40.992 40.800 -0.025 0.000 0.933 153 D HN 0.081 nan 8.370 nan 0.000 0.507 154 K N 0.026 120.355 120.400 -0.117 0.000 2.340 154 K HA 0.388 4.707 4.320 -0.001 0.000 0.244 154 K C -0.774 175.620 176.600 -0.345 0.000 0.973 154 K CA -1.051 55.045 56.287 -0.319 0.000 0.828 154 K CB 2.100 34.238 32.500 -0.603 0.000 1.226 154 K HN -0.228 nan 8.250 nan 0.000 0.437 155 K N 2.285 122.445 120.400 -0.402 0.000 2.334 155 K HA 0.234 4.554 4.320 -0.001 0.000 0.265 155 K C -1.663 174.805 176.600 -0.219 0.000 1.039 155 K CA -0.201 55.919 56.287 -0.279 0.000 0.920 155 K CB 0.129 32.376 32.500 -0.422 0.000 1.160 155 K HN 0.360 nan 8.250 nan 0.000 0.451 156 Y N 1.659 122.010 120.300 0.085 0.000 2.320 156 Y HA 0.538 5.088 4.550 -0.001 0.000 0.324 156 Y C 0.375 176.387 175.900 0.187 0.000 1.190 156 Y CA -0.869 57.308 58.100 0.128 0.000 1.215 156 Y CB 1.978 40.483 38.460 0.074 0.000 1.221 156 Y HN 0.612 nan 8.280 nan 0.000 0.486 157 A N 2.907 125.909 122.820 0.303 0.000 2.293 157 A HA 0.599 4.919 4.320 -0.001 0.000 0.312 157 A C -1.184 176.431 177.584 0.052 0.000 1.309 157 A CA -0.679 51.414 52.037 0.093 0.000 0.839 157 A CB -0.125 18.806 19.000 -0.115 0.000 1.155 157 A HN 0.544 nan 8.150 nan 0.000 0.501 158 V N 4.130 124.069 119.914 0.041 0.000 2.427 158 V HA 0.298 4.417 4.120 -0.001 0.000 0.268 158 V C 0.272 176.355 176.094 -0.018 0.000 1.046 158 V CA 0.053 62.364 62.300 0.017 0.000 0.970 158 V CB 0.515 32.357 31.823 0.031 0.000 1.001 158 V HN 0.793 nan 8.190 nan 0.000 0.476 159 I N 4.647 125.189 120.570 -0.046 0.000 2.648 159 I HA 0.722 4.891 4.170 -0.001 0.000 0.304 159 I C -0.221 175.859 176.117 -0.063 0.000 1.009 159 I CA -0.067 61.190 61.300 -0.071 0.000 1.114 159 I CB 1.827 39.743 38.000 -0.140 0.000 1.293 159 I HN 0.847 nan 8.210 nan 0.000 0.449 160 C N 4.059 123.324 119.300 -0.059 0.000 3.307 160 C HA 0.780 5.240 4.460 -0.001 0.000 0.350 160 C C 1.546 176.465 174.990 -0.118 0.000 1.549 160 C CA 0.198 59.177 59.018 -0.066 0.000 1.396 160 C CB 1.248 28.977 27.740 -0.019 0.000 1.970 160 C HN 0.954 nan 8.230 nan 0.000 0.441 161 A N -0.190 122.522 122.820 -0.180 0.000 1.872 161 A HA 0.014 4.334 4.320 -0.001 0.000 0.214 161 A C 1.393 178.635 177.584 -0.570 0.000 1.187 161 A CA 2.270 54.068 52.037 -0.399 0.000 0.614 161 A CB -0.668 18.029 19.000 -0.505 0.000 0.826 161 A HN 0.990 nan 8.150 nan 0.000 0.442 162 H N -3.867 115.215 119.070 0.020 0.000 3.457 162 H HA 0.411 4.966 4.556 -0.001 0.000 0.255 162 H C 1.244 176.593 175.328 0.034 0.000 1.082 162 H CA 0.434 56.500 56.048 0.030 0.000 1.189 162 H CB 1.038 30.815 29.762 0.025 0.000 1.511 162 H HN 0.631 nan 8.280 nan 0.000 0.527 163 G N 0.630 109.496 108.800 0.110 0.000 2.229 163 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.189 163 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.189 163 G C 0.774 175.726 174.900 0.086 0.000 1.000 163 G CA 0.318 45.471 45.100 0.089 0.000 0.663 163 G HN 0.475 nan 8.290 nan 0.000 0.493 164 N N 0.746 119.501 118.700 0.092 0.000 2.216 164 N HA 0.065 4.804 4.740 -0.001 0.000 0.183 164 N C 1.972 177.509 175.510 0.046 0.000 1.017 164 N CA 1.345 54.434 53.050 0.065 0.000 0.861 164 N CB -0.294 38.233 38.487 0.067 0.000 0.986 164 N HN 0.463 nan 8.380 nan 0.000 0.428 165 R N 0.272 120.798 120.500 0.043 0.000 2.127 165 R HA 0.114 4.454 4.340 -0.001 0.000 0.217 165 R C 2.215 178.531 176.300 0.027 0.000 1.074 165 R CA 1.113 57.227 56.100 0.023 0.000 0.991 165 R CB -0.203 30.102 30.300 0.009 0.000 0.895 165 R HN 0.400 nan 8.270 nan 0.000 0.450 166 S N 1.163 116.885 115.700 0.037 0.000 2.368 166 S HA -0.111 4.359 4.470 -0.001 0.000 0.225 166 S C 2.299 176.955 174.600 0.093 0.000 1.030 166 S CA 0.947 59.177 58.200 0.049 0.000 0.999 166 S CB -0.301 62.923 63.200 0.040 0.000 0.844 166 S HN 0.327 nan 8.310 nan 0.000 0.459 167 A N 2.437 125.324 122.820 0.112 0.000 1.892 167 A HA 0.139 4.458 4.320 -0.001 0.000 0.218 167 A C 2.556 180.209 177.584 0.115 0.000 1.188 167 A CA 2.120 54.255 52.037 0.163 0.000 0.631 167 A CB -1.547 17.509 19.000 0.093 0.000 0.822 167 A HN 0.919 nan 8.150 nan 0.000 0.447 168 A N -0.547 122.307 122.820 0.056 0.000 1.969 168 A HA 0.233 4.553 4.320 -0.001 0.000 0.218 168 A C 2.436 180.058 177.584 0.064 0.000 1.169 168 A CA 1.870 53.926 52.037 0.032 0.000 0.635 168 A CB -0.813 18.184 19.000 -0.005 0.000 0.810 168 A HN 1.036 nan 8.150 nan 0.000 0.445 169 A N -0.545 122.318 122.820 0.073 0.000 1.929 169 A HA 0.073 4.392 4.320 -0.001 0.000 0.216 169 A C 2.182 179.855 177.584 0.147 0.000 1.176 169 A CA 1.556 53.654 52.037 0.102 0.000 0.628 169 A CB -0.773 18.267 19.000 0.065 0.000 0.816 169 A HN 0.338 nan 8.150 nan 0.000 0.444 170 V N 0.179 120.182 119.914 0.149 0.000 2.295 170 V HA -0.212 3.907 4.120 -0.001 0.000 0.246 170 V C 2.551 178.750 176.094 0.176 0.000 1.049 170 V CA 2.065 64.462 62.300 0.163 0.000 1.024 170 V CB -0.679 31.282 31.823 0.230 0.000 0.648 170 V HN 0.514 nan 8.190 nan 0.000 0.447 171 E N -0.618 119.700 120.200 0.198 0.000 2.204 171 E HA -0.212 4.137 4.350 -0.001 0.000 0.195 171 E C 1.964 178.623 176.600 0.100 0.000 0.990 171 E CA 1.286 57.767 56.400 0.134 0.000 0.821 171 E CB -0.177 29.560 29.700 0.062 0.000 0.750 171 E HN 0.642 nan 8.360 nan 0.000 0.477 172 F N 0.755 120.669 119.950 -0.060 0.000 2.118 172 F HA -0.045 4.482 4.527 -0.000 0.000 0.293 172 F C 2.080 177.751 175.800 -0.215 0.000 1.102 172 F CA 0.992 58.908 58.000 -0.140 0.000 1.247 172 F CB -0.313 38.596 39.000 -0.151 0.000 1.017 172 F HN -0.101 nan 8.300 nan 0.000 0.475 173 L N 0.145 121.211 121.223 -0.262 0.000 2.376 173 L HA -0.083 4.257 4.340 -0.001 0.000 0.219 173 L C 2.541 179.256 176.870 -0.257 0.000 1.133 173 L CA 0.991 55.589 54.840 -0.403 0.000 0.816 173 L CB -0.957 41.004 42.059 -0.164 0.000 0.933 173 L HN 0.304 nan 8.230 nan 0.000 0.449 174 S N -0.334 115.287 115.700 -0.132 0.000 2.387 174 S HA -0.193 4.276 4.470 -0.001 0.000 0.226 174 S C 1.797 176.335 174.600 -0.104 0.000 1.026 174 S CA 0.631 58.792 58.200 -0.065 0.000 0.972 174 S CB -0.254 62.959 63.200 0.021 0.000 0.814 174 S HN 0.523 nan 8.310 nan 0.000 0.477 175 Q N 0.469 120.171 119.800 -0.163 0.000 2.472 175 Q HA 0.292 4.631 4.340 -0.001 0.000 0.208 175 Q C 1.254 177.121 176.000 -0.221 0.000 0.958 175 Q CA 0.431 56.139 55.803 -0.159 0.000 0.932 175 Q CB -0.266 28.384 28.738 -0.147 0.000 1.007 175 Q HN 0.549 nan 8.270 nan 0.000 0.508 176 L N -0.358 120.662 121.223 -0.337 0.000 2.653 176 L HA 0.257 4.596 4.340 -0.001 0.000 0.231 176 L C 0.823 177.605 176.870 -0.146 0.000 1.153 176 L CA 0.046 54.674 54.840 -0.352 0.000 0.933 176 L CB 0.055 41.642 42.059 -0.787 0.000 1.175 176 L HN 0.299 nan 8.230 nan 0.000 0.473 177 G N 0.801 109.542 108.800 -0.097 0.000 2.176 177 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.252 177 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.252 177 G C -0.020 174.887 174.900 0.011 0.000 1.024 177 G CA -0.087 44.998 45.100 -0.026 0.000 0.755 177 G HN 0.255 nan 8.290 nan 0.000 0.507 178 L N -0.040 121.182 121.223 -0.002 0.000 2.325 178 L HA 0.421 4.760 4.340 -0.001 0.000 0.279 178 L C 0.532 177.445 176.870 0.071 0.000 1.054 178 L CA -1.105 53.774 54.840 0.065 0.000 0.804 178 L CB 1.407 43.509 42.059 0.071 0.000 1.200 178 L HN 0.131 nan 8.230 nan 0.000 0.436 179 N N 4.879 123.644 118.700 0.108 0.000 2.663 179 N HA 0.211 4.951 4.740 -0.001 0.000 0.250 179 N C -0.894 174.703 175.510 0.145 0.000 1.129 179 N CA -0.304 52.794 53.050 0.080 0.000 0.995 179 N CB -0.021 38.484 38.487 0.031 0.000 1.324 179 N HN 0.407 nan 8.380 nan 0.000 0.512 180 I N 0.593 121.238 120.570 0.125 0.000 2.892 180 I HA 0.717 4.886 4.170 -0.001 0.000 0.306 180 I C -0.787 175.376 176.117 0.077 0.000 1.078 180 I CA -1.169 60.226 61.300 0.158 0.000 1.032 180 I CB 1.221 39.301 38.000 0.134 0.000 1.229 180 I HN 0.004 nan 8.210 nan 0.000 0.435 181 V N 0.779 120.742 119.914 0.082 0.000 3.040 181 V HA 0.668 4.787 4.120 -0.001 0.000 0.312 181 V C -1.003 175.059 176.094 -0.052 0.000 1.115 181 V CA -0.578 61.709 62.300 -0.022 0.000 0.998 181 V CB 1.880 33.724 31.823 0.035 0.000 1.042 181 V HN 0.911 nan 8.190 nan 0.000 0.433 182 D N 1.264 121.580 120.400 -0.141 0.000 2.177 182 D HA 0.540 5.179 4.640 -0.001 0.000 0.247 182 D C -0.582 175.689 176.300 -0.049 0.000 1.063 182 D CA -0.184 53.779 54.000 -0.061 0.000 0.867 182 D CB 1.945 42.734 40.800 -0.019 0.000 1.168 182 D HN 0.592 nan 8.370 nan 0.000 0.445 183 V N 4.191 124.092 119.914 -0.022 0.000 2.348 183 V HA 0.176 4.296 4.120 -0.001 0.000 0.270 183 V C 0.261 176.373 176.094 0.030 0.000 1.037 183 V CA -0.669 61.620 62.300 -0.018 0.000 0.872 183 V CB 0.788 32.589 31.823 -0.037 0.000 1.002 183 V HN 0.533 nan 8.190 nan 0.000 0.464 184 E N 3.543 123.769 120.200 0.042 0.000 2.415 184 E HA 0.369 4.719 4.350 -0.001 0.000 0.263 184 E C 1.315 177.967 176.600 0.086 0.000 0.995 184 E CA 0.782 57.223 56.400 0.068 0.000 0.915 184 E CB 0.487 30.225 29.700 0.063 0.000 0.951 184 E HN 0.994 nan 8.360 nan 0.000 0.449 185 G N 2.412 111.268 108.800 0.092 0.000 2.205 185 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.261 185 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.261 185 G C 0.749 175.712 174.900 0.105 0.000 0.980 185 G CA -0.054 45.110 45.100 0.108 0.000 0.632 185 G HN 1.311 nan 8.290 nan 0.000 0.533 186 G N -0.682 108.163 108.800 0.075 0.000 2.645 186 G HA2 -0.094 3.865 3.960 -0.001 0.000 0.239 186 G HA3 -0.094 3.865 3.960 -0.001 0.000 0.239 186 G C 0.864 175.792 174.900 0.046 0.000 1.331 186 G CA 0.311 45.425 45.100 0.023 0.000 0.890 186 G HN 1.361 nan 8.290 nan 0.000 0.572 187 I N 0.729 121.289 120.570 -0.016 0.000 3.251 187 I HA 0.014 4.183 4.170 -0.001 0.000 0.277 187 I C 2.589 178.785 176.117 0.131 0.000 1.268 187 I CA 1.766 63.083 61.300 0.029 0.000 1.449 187 I CB -0.198 37.748 38.000 -0.091 0.000 1.083 187 I HN 0.717 nan 8.210 nan 0.000 0.464 188 Q N 0.141 119.971 119.800 0.051 0.000 2.020 188 Q HA -0.254 4.086 4.340 -0.001 0.000 0.202 188 Q C 2.258 178.342 176.000 0.140 0.000 0.982 188 Q CA 2.336 58.186 55.803 0.078 0.000 0.838 188 Q CB -0.188 28.595 28.738 0.075 0.000 0.899 188 Q HN 0.468 nan 8.270 nan 0.000 0.423 189 S N 0.224 116.016 115.700 0.154 0.000 2.370 189 S HA -0.177 4.292 4.470 -0.001 0.000 0.226 189 S C 1.560 176.291 174.600 0.217 0.000 1.033 189 S CA 1.258 59.551 58.200 0.155 0.000 1.011 189 S CB -0.802 62.486 63.200 0.147 0.000 0.852 189 S HN 0.710 nan 8.310 nan 0.000 0.457 190 W N 1.796 123.148 121.300 0.087 0.000 2.321 190 W HA -0.172 4.488 4.660 -0.001 0.000 0.306 190 W C 1.705 178.325 176.519 0.169 0.000 1.217 190 W CA 1.488 58.933 57.345 0.166 0.000 1.257 190 W CB -0.653 28.856 29.460 0.082 0.000 1.145 190 W HN 0.390 nan 8.180 nan 0.000 0.509 191 I N 0.703 121.467 120.570 0.323 0.000 2.333 191 I HA -0.244 3.926 4.170 -0.001 0.000 0.246 191 I C 2.492 178.611 176.117 0.003 0.000 1.106 191 I CA 1.133 62.527 61.300 0.158 0.000 1.411 191 I CB -0.634 37.479 38.000 0.187 0.000 1.082 191 I HN -0.171 nan 8.210 nan 0.000 0.420 192 E N 0.927 121.142 120.200 0.024 0.000 2.118 192 E HA -0.256 4.093 4.350 -0.001 0.000 0.195 192 E C 1.687 178.219 176.600 -0.112 0.000 0.992 192 E CA 1.270 57.655 56.400 -0.025 0.000 0.804 192 E CB -0.202 29.504 29.700 0.010 0.000 0.741 192 E HN 0.444 nan 8.360 nan 0.000 0.458 193 E N -0.488 119.611 120.200 -0.170 0.000 2.502 193 E HA 0.106 4.455 4.350 -0.001 0.000 0.194 193 E C 0.377 176.579 176.600 -0.663 0.000 1.062 193 E CA 0.476 56.659 56.400 -0.363 0.000 0.867 193 E CB 0.145 29.648 29.700 -0.328 0.000 0.888 193 E HN 0.343 nan 8.360 nan 0.000 0.510 194 G N 0.717 109.224 108.800 -0.489 0.000 2.368 194 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.290 194 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.290 194 G C -0.639 173.832 174.900 -0.715 0.000 1.098 194 G CA -0.122 44.686 45.100 -0.487 0.000 1.073 194 G HN 0.283 nan 8.290 nan 0.000 0.511 195 Y N 0.140 120.097 120.300 -0.571 0.000 2.446 195 Y HA 0.545 5.094 4.550 -0.001 0.000 0.338 195 Y C -1.450 174.264 175.900 -0.310 0.000 1.055 195 Y CA -2.461 55.120 58.100 -0.866 0.000 1.101 195 Y CB 2.080 39.321 38.460 -2.032 0.000 1.221 195 Y HN 0.147 nan 8.280 nan 0.000 0.460 196 P HA -0.028 nan 4.420 nan 0.000 0.261 196 P C -0.866 176.747 177.300 0.522 0.000 1.183 196 P CA 0.426 63.708 63.100 0.303 0.000 0.761 196 P CB 1.462 33.352 31.700 0.317 0.000 0.785 197 V N 4.549 124.669 119.914 0.344 0.000 2.876 197 V HA 0.346 4.466 4.120 -0.001 0.000 0.312 197 V C -0.448 175.743 176.094 0.162 0.000 1.085 197 V CA -0.915 61.553 62.300 0.281 0.000 0.945 197 V CB 2.814 34.805 31.823 0.280 0.000 1.017 197 V HN 0.265 nan 8.190 nan 0.000 0.428 198 V N 6.005 125.984 119.914 0.107 0.000 2.547 198 V HA 0.323 4.442 4.120 -0.001 0.000 0.299 198 V C 0.985 177.110 176.094 0.052 0.000 1.040 198 V CA -0.598 61.746 62.300 0.072 0.000 0.913 198 V CB 1.813 33.667 31.823 0.051 0.000 0.992 198 V HN 0.818 nan 8.190 nan 0.000 0.449 199 L N 0.361 121.611 121.223 0.044 0.000 2.492 199 L HA 0.237 4.576 4.340 -0.001 0.000 0.223 199 L C 1.139 178.010 176.870 0.002 0.000 1.132 199 L CA 0.850 55.707 54.840 0.028 0.000 0.850 199 L CB -1.086 40.992 42.059 0.032 0.000 0.966 199 L HN 0.717 nan 8.230 nan 0.000 0.454 200 E N 0.000 120.203 120.200 0.005 0.000 2.725 200 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 200 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 200 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 200 E HN 0.000 nan 8.360 nan 0.000 0.440