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 2v3m_1_F DATA FIRST_RESID 124 DATA SEQUENCE ELPEDYEISE KTIITPIGVL KSAFENNIII HATXXXXXXV LKEGSIFCLE DATA SEQUENCE DRTLIGXLTE VFGPLQNPFY RIKLPDSKKN LFDELKVRLG EKAFIVT 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 124 E HA 0.000 nan 4.350 nan 0.000 0.291 124 E C 0.000 176.592 176.600 -0.013 0.000 1.382 124 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 124 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 125 L N 1.455 122.676 121.223 -0.002 0.000 2.375 125 L HA 0.513 4.854 4.340 0.002 0.000 0.271 125 L C -1.516 175.365 176.870 0.019 0.000 1.107 125 L CA -1.793 53.029 54.840 -0.030 0.000 0.806 125 L CB -0.082 41.980 42.059 0.005 0.000 1.146 125 L HN -0.102 nan 8.230 nan 0.000 0.447 126 P HA 0.028 nan 4.420 nan 0.000 0.272 126 P C 0.311 177.669 177.300 0.097 0.000 1.248 126 P CA -0.248 62.881 63.100 0.048 0.000 0.799 126 P CB 0.809 32.539 31.700 0.050 0.000 0.997 127 E N -0.386 119.860 120.200 0.076 0.000 2.033 127 E HA -0.124 4.226 4.350 0.002 0.000 0.189 127 E C 0.819 177.472 176.600 0.087 0.000 0.979 127 E CA 0.927 57.372 56.400 0.074 0.000 0.802 127 E CB -0.250 29.479 29.700 0.048 0.000 0.763 127 E HN 0.449 nan 8.360 nan 0.000 0.449 128 D N -0.280 120.169 120.400 0.082 0.000 2.390 128 D HA -0.124 4.517 4.640 0.002 0.000 0.235 128 D C -0.390 175.973 176.300 0.105 0.000 1.040 128 D CA 0.383 54.427 54.000 0.073 0.000 0.923 128 D CB -0.219 40.623 40.800 0.070 0.000 0.886 128 D HN 0.151 nan 8.370 nan 0.000 0.532 129 Y N 1.878 122.185 120.300 0.011 0.000 2.480 129 Y HA 0.239 4.790 4.550 0.002 0.000 0.341 129 Y C -0.077 175.830 175.900 0.012 0.000 1.031 129 Y CA -0.592 57.514 58.100 0.011 0.000 1.295 129 Y CB 0.060 38.529 38.460 0.014 0.000 1.162 129 Y HN -0.121 nan 8.280 nan 0.000 0.523 130 E N 5.020 124.917 120.200 -0.506 0.000 2.312 130 E HA 0.432 4.783 4.350 0.002 0.000 0.267 130 E C -1.119 175.030 176.600 -0.753 0.000 0.894 130 E CA -1.001 55.064 56.400 -0.558 0.000 0.773 130 E CB 1.986 31.538 29.700 -0.247 0.000 1.241 130 E HN 0.565 nan 8.360 nan 0.000 0.432 131 I N 2.061 122.304 120.570 -0.544 0.000 2.517 131 I HA -0.000 4.171 4.170 0.002 0.000 0.285 131 I C 0.503 176.508 176.117 -0.188 0.000 1.106 131 I CA 0.129 61.229 61.300 -0.333 0.000 1.402 131 I CB 0.432 38.321 38.000 -0.186 0.000 1.399 131 I HN 0.375 nan 8.210 nan 0.000 0.535 132 S N 5.995 121.620 115.700 -0.126 0.000 2.549 132 S HA 0.100 4.571 4.470 0.002 0.000 0.279 132 S C 1.037 175.596 174.600 -0.069 0.000 1.321 132 S CA -0.577 57.575 58.200 -0.080 0.000 1.054 132 S CB 0.803 63.977 63.200 -0.043 0.000 0.899 132 S HN 0.628 nan 8.310 nan 0.000 0.497 133 E N 2.656 122.817 120.200 -0.065 0.000 2.501 133 E HA -0.120 4.231 4.350 0.002 0.000 0.203 133 E C 1.147 177.715 176.600 -0.054 0.000 1.072 133 E CA 0.627 56.989 56.400 -0.063 0.000 0.885 133 E CB -0.016 29.650 29.700 -0.056 0.000 0.813 133 E HN 0.708 nan 8.360 nan 0.000 0.556 134 K N 0.428 120.802 120.400 -0.043 0.000 2.334 134 K HA 0.025 4.346 4.320 0.002 0.000 0.195 134 K C 0.330 176.911 176.600 -0.032 0.000 1.045 134 K CA 0.313 56.581 56.287 -0.033 0.000 1.004 134 K CB 0.528 33.014 32.500 -0.024 0.000 0.837 134 K HN -0.068 nan 8.250 nan 0.000 0.510 135 T N 1.476 116.010 114.554 -0.034 0.000 2.910 135 T HA 0.235 4.586 4.350 0.002 0.000 0.293 135 T C 0.432 175.110 174.700 -0.037 0.000 1.015 135 T CA -0.418 61.667 62.100 -0.025 0.000 1.094 135 T CB 1.105 69.964 68.868 -0.014 0.000 0.968 135 T HN 0.031 nan 8.240 nan 0.000 0.521 136 I N 2.778 123.332 120.570 -0.027 0.000 2.517 136 I HA 0.207 4.377 4.170 0.002 0.000 0.285 136 I C 0.292 176.391 176.117 -0.029 0.000 1.106 136 I CA 0.113 61.396 61.300 -0.028 0.000 1.402 136 I CB 0.036 38.027 38.000 -0.016 0.000 1.399 136 I HN 0.449 nan 8.210 nan 0.000 0.535 137 I N 5.325 125.869 120.570 -0.043 0.000 2.648 137 I HA 0.408 4.579 4.170 0.002 0.000 0.304 137 I C -0.208 175.947 176.117 0.064 0.000 1.009 137 I CA -0.194 61.086 61.300 -0.034 0.000 1.114 137 I CB 2.232 40.122 38.000 -0.183 0.000 1.293 137 I HN 0.529 nan 8.210 nan 0.000 0.449 138 T N 5.832 120.508 114.554 0.202 0.000 2.991 138 T HA 0.350 4.701 4.350 0.002 0.000 0.303 138 T C -2.692 172.209 174.700 0.335 0.000 1.015 138 T CA -0.914 61.322 62.100 0.228 0.000 1.007 138 T CB 2.031 70.938 68.868 0.065 0.000 1.034 138 T HN 0.293 nan 8.240 nan 0.000 0.446 139 P HA 0.286 nan 4.420 nan 0.000 0.269 139 P C 0.056 177.248 177.300 -0.180 0.000 1.209 139 P CA -0.174 62.739 63.100 -0.311 0.000 0.776 139 P CB 1.067 32.626 31.700 -0.235 0.000 0.876 140 I N 0.393 120.829 120.570 -0.223 0.000 4.916 140 I HA 0.404 4.575 4.170 0.002 0.000 0.335 140 I C 0.697 176.848 176.117 0.057 0.000 1.274 140 I CA 0.658 61.937 61.300 -0.035 0.000 1.365 140 I CB 0.651 38.648 38.000 -0.004 0.000 1.395 140 I HN 0.646 nan 8.210 nan 0.000 0.485 141 G N -0.312 108.477 108.800 -0.017 0.000 2.392 141 G HA2 0.476 4.437 3.960 0.002 0.000 0.260 141 G HA3 0.476 4.437 3.960 0.002 0.000 0.260 141 G C -1.845 173.042 174.900 -0.021 0.000 1.226 141 G CA 0.039 45.154 45.100 0.025 0.000 0.913 141 G HN -0.003 nan 8.290 nan 0.000 0.483 142 V N 0.573 120.514 119.914 0.044 0.000 2.733 142 V HA 0.534 4.655 4.120 0.002 0.000 0.306 142 V C -0.606 175.544 176.094 0.094 0.000 1.084 142 V CA -0.655 61.670 62.300 0.041 0.000 0.905 142 V CB 1.685 33.527 31.823 0.031 0.000 1.010 142 V HN 0.985 nan 8.190 nan 0.000 0.424 143 L N 5.408 126.677 121.223 0.078 0.000 2.433 143 L HA 0.380 4.721 4.340 0.002 0.000 0.275 143 L C 0.951 177.869 176.870 0.081 0.000 1.128 143 L CA 0.957 55.844 54.840 0.079 0.000 0.875 143 L CB 0.207 42.301 42.059 0.059 0.000 1.171 143 L HN 0.573 nan 8.230 nan 0.000 0.463 144 K N 2.396 122.858 120.400 0.103 0.000 2.370 144 K HA 0.292 4.613 4.320 0.002 0.000 0.194 144 K C 0.014 176.668 176.600 0.089 0.000 1.070 144 K CA 0.215 56.566 56.287 0.106 0.000 0.998 144 K CB 0.598 33.190 32.500 0.152 0.000 0.911 144 K HN 0.628 nan 8.250 nan 0.000 0.533 145 S N -0.648 115.108 115.700 0.094 0.000 2.537 145 S HA 0.677 5.148 4.470 0.002 0.000 0.271 145 S C -2.069 172.600 174.600 0.116 0.000 1.148 145 S CA -0.567 57.714 58.200 0.134 0.000 0.868 145 S CB 1.684 65.013 63.200 0.215 0.000 1.115 145 S HN 0.136 nan 8.310 nan 0.000 0.461 146 A N 3.172 126.071 122.820 0.133 0.000 2.375 146 A HA 0.847 5.168 4.320 0.002 0.000 0.295 146 A C -1.142 176.664 177.584 0.371 0.000 1.066 146 A CA -0.617 51.461 52.037 0.069 0.000 0.722 146 A CB 0.313 19.103 19.000 -0.349 0.000 1.206 146 A HN 1.386 nan 8.150 nan 0.000 0.435 147 F N -0.704 119.466 119.950 0.366 0.000 2.628 147 F HA 0.716 5.243 4.527 0.001 0.000 0.309 147 F C 0.159 176.039 175.800 0.133 0.000 1.108 147 F CA -0.851 57.332 58.000 0.306 0.000 0.971 147 F CB 1.106 40.176 39.000 0.117 0.000 1.279 147 F HN 0.700 nan 8.300 nan 0.000 0.441 148 E N 2.660 122.886 120.200 0.043 0.000 2.228 148 E HA -0.298 4.053 4.350 0.002 0.000 0.213 148 E C -0.089 176.260 176.600 -0.419 0.000 1.282 148 E CA 0.959 57.250 56.400 -0.182 0.000 0.707 148 E CB -0.984 28.735 29.700 0.030 0.000 1.150 148 E HN 0.807 nan 8.360 nan 0.000 0.362 149 N N -0.804 117.371 118.700 -0.875 0.000 2.732 149 N HA -0.204 4.537 4.740 0.002 0.000 0.250 149 N C -0.613 174.751 175.510 -0.244 0.000 1.097 149 N CA 1.313 53.938 53.050 -0.708 0.000 0.812 149 N CB -0.858 37.373 38.487 -0.428 0.000 1.148 149 N HN 0.441 nan 8.380 nan 0.000 0.572 150 N N 0.655 119.195 118.700 -0.267 0.000 2.443 150 N HA 0.364 5.104 4.740 0.002 0.000 0.295 150 N C -0.122 175.311 175.510 -0.129 0.000 1.076 150 N CA -0.337 52.548 53.050 -0.276 0.000 0.919 150 N CB 1.294 39.425 38.487 -0.593 0.000 1.176 150 N HN -0.029 nan 8.380 nan 0.000 0.487 151 I N 2.647 123.177 120.570 -0.066 0.000 2.404 151 I HA 0.386 4.557 4.170 0.002 0.000 0.293 151 I C -0.181 175.915 176.117 -0.035 0.000 0.992 151 I CA -0.725 60.553 61.300 -0.036 0.000 1.149 151 I CB 1.240 39.233 38.000 -0.012 0.000 1.315 151 I HN 0.267 nan 8.210 nan 0.000 0.446 152 I N 7.058 127.642 120.570 0.023 0.000 2.378 152 I HA 0.448 4.619 4.170 0.002 0.000 0.291 152 I C 0.169 176.349 176.117 0.104 0.000 0.992 152 I CA -0.912 60.449 61.300 0.102 0.000 1.154 152 I CB 1.392 39.496 38.000 0.172 0.000 1.315 152 I HN 0.276 nan 8.210 nan 0.000 0.448 153 I N 5.374 126.013 120.570 0.115 0.000 2.441 153 I HA 0.300 4.471 4.170 0.002 0.000 0.295 153 I C -0.225 176.002 176.117 0.183 0.000 0.994 153 I CA -0.705 60.687 61.300 0.153 0.000 1.144 153 I CB 1.580 39.668 38.000 0.146 0.000 1.314 153 I HN 0.524 nan 8.210 nan 0.000 0.445 154 H N 4.802 123.911 119.070 0.066 0.000 2.488 154 H HA 0.562 5.119 4.556 0.001 0.000 0.322 154 H C -0.099 175.128 175.328 -0.168 0.000 1.078 154 H CA -0.858 55.124 56.048 -0.110 0.000 1.260 154 H CB 1.374 31.108 29.762 -0.046 0.000 1.425 154 H HN 0.786 nan 8.280 nan 0.000 0.471 155 A N 4.151 126.899 122.820 -0.120 0.000 2.477 155 A HA 0.314 4.635 4.320 0.002 0.000 0.246 155 A C 0.350 177.810 177.584 -0.207 0.000 1.078 155 A CA 0.302 52.286 52.037 -0.089 0.000 0.770 155 A CB 0.084 19.017 19.000 -0.113 0.000 1.011 155 A HN 0.826 nan 8.150 nan 0.000 0.494 164 L N 2.270 123.451 121.223 -0.070 0.000 2.343 164 L HA 0.626 4.967 4.340 0.002 0.000 0.275 164 L C -0.449 176.378 176.870 -0.073 0.000 1.056 164 L CA -0.529 54.238 54.840 -0.122 0.000 0.804 164 L CB 1.590 43.565 42.059 -0.140 0.000 1.203 164 L HN 0.695 nan 8.230 nan 0.000 0.440 165 K N 2.965 123.316 120.400 -0.082 0.000 2.328 165 K HA 0.252 4.573 4.320 0.002 0.000 0.246 165 K C -0.650 175.939 176.600 -0.018 0.000 0.955 165 K CA -0.778 55.486 56.287 -0.039 0.000 0.817 165 K CB 2.202 34.678 32.500 -0.040 0.000 1.208 165 K HN 0.571 nan 8.250 nan 0.000 0.432 166 E N 0.444 120.648 120.200 0.007 0.000 2.502 166 E HA -0.078 4.273 4.350 0.002 0.000 0.261 166 E C 0.434 177.042 176.600 0.014 0.000 0.974 166 E CA 1.260 57.674 56.400 0.024 0.000 0.936 166 E CB 0.102 29.818 29.700 0.026 0.000 0.926 166 E HN 0.774 nan 8.360 nan 0.000 0.459 167 G N 3.467 112.285 108.800 0.031 0.000 2.148 167 G HA2 -0.288 3.673 3.960 0.002 0.000 0.254 167 G HA3 -0.288 3.673 3.960 0.002 0.000 0.254 167 G C 0.061 174.963 174.900 0.004 0.000 0.981 167 G CA 0.369 45.481 45.100 0.020 0.000 0.670 167 G HN 0.638 nan 8.290 nan 0.000 0.528 168 S N -0.103 115.589 115.700 -0.013 0.000 2.572 168 S HA 0.567 5.038 4.470 0.002 0.000 0.279 168 S C 0.261 174.844 174.600 -0.027 0.000 1.341 168 S CA -0.145 58.007 58.200 -0.080 0.000 1.043 168 S CB 1.499 64.563 63.200 -0.227 0.000 0.887 168 S HN 0.326 nan 8.310 nan 0.000 0.516 169 I N 2.399 122.943 120.570 -0.044 0.000 2.336 169 I HA 0.417 4.588 4.170 0.002 0.000 0.292 169 I C -0.315 175.813 176.117 0.018 0.000 0.991 169 I CA -0.950 60.403 61.300 0.088 0.000 1.227 169 I CB 0.041 38.128 38.000 0.146 0.000 1.366 169 I HN 0.440 nan 8.210 nan 0.000 0.466 170 F N 5.154 125.144 119.950 0.067 0.000 2.399 170 F HA 0.676 5.204 4.527 0.001 0.000 0.328 170 F C 0.665 176.527 175.800 0.104 0.000 1.084 170 F CA -0.305 57.744 58.000 0.081 0.000 1.053 170 F CB 1.387 40.429 39.000 0.071 0.000 1.209 170 F HN 0.670 nan 8.300 nan 0.000 0.502 171 C N 1.509 120.994 119.300 0.309 0.000 3.320 171 C HA 0.745 5.206 4.460 0.002 0.000 0.335 171 C C -1.090 174.071 174.990 0.284 0.000 1.430 171 C CA -1.112 58.040 59.018 0.223 0.000 1.271 171 C CB 0.541 28.356 27.740 0.125 0.000 1.609 171 C HN 0.628 nan 8.230 nan 0.000 0.457 172 L N 1.425 122.774 121.223 0.211 0.000 2.567 172 L HA 0.470 4.811 4.340 0.002 0.000 0.238 172 L C 1.815 178.799 176.870 0.190 0.000 1.168 172 L CA 0.348 55.349 54.840 0.269 0.000 0.817 172 L CB -0.186 41.966 42.059 0.156 0.000 1.409 172 L HN 1.061 nan 8.230 nan 0.000 0.502 173 E N -0.142 120.175 120.200 0.194 0.000 2.204 173 E HA -0.183 4.168 4.350 0.002 0.000 0.194 173 E C 0.360 176.858 176.600 -0.170 0.000 0.989 173 E CA 0.910 57.203 56.400 -0.179 0.000 0.824 173 E CB 0.241 29.971 29.700 0.049 0.000 0.756 173 E HN 0.687 nan 8.360 nan 0.000 0.477 174 D N -0.584 119.783 120.400 -0.056 0.000 2.336 174 D HA -0.004 4.637 4.640 0.002 0.000 0.228 174 D C 0.140 176.399 176.300 -0.067 0.000 1.120 174 D CA -0.116 53.848 54.000 -0.060 0.000 0.839 174 D CB -0.104 40.682 40.800 -0.024 0.000 0.932 174 D HN 0.069 nan 8.370 nan 0.000 0.509 175 R N -1.751 118.700 120.500 -0.082 0.000 3.963 175 R HA -0.121 4.220 4.340 0.002 0.000 0.394 175 R C -0.478 175.798 176.300 -0.041 0.000 1.131 175 R CA 1.103 57.158 56.100 -0.075 0.000 1.059 175 R CB -2.825 27.415 30.300 -0.100 0.000 1.614 175 R HN 0.176 nan 8.270 nan 0.000 0.546 176 T N 1.738 116.288 114.554 -0.007 0.000 2.784 176 T HA 0.221 4.572 4.350 0.002 0.000 0.291 176 T C 0.280 175.004 174.700 0.040 0.000 0.942 176 T CA -0.207 61.899 62.100 0.010 0.000 1.161 176 T CB 0.520 69.402 68.868 0.024 0.000 0.885 176 T HN 0.161 nan 8.240 nan 0.000 0.534 177 L N 5.724 126.965 121.223 0.030 0.000 2.410 177 L HA 0.292 4.633 4.340 0.002 0.000 0.273 177 L C 0.751 177.685 176.870 0.106 0.000 1.144 177 L CA 0.420 55.304 54.840 0.073 0.000 0.863 177 L CB -0.007 42.088 42.059 0.060 0.000 1.140 177 L HN 0.672 nan 8.230 nan 0.000 0.463 178 I N 3.701 124.360 120.570 0.149 0.000 2.405 178 I HA 0.395 4.565 4.170 0.002 0.000 0.236 178 I C 1.221 177.423 176.117 0.142 0.000 1.071 178 I CA 0.828 62.211 61.300 0.138 0.000 1.398 178 I CB -0.312 37.781 38.000 0.154 0.000 1.162 178 I HN 0.822 nan 8.210 nan 0.000 0.432 182 T N 1.564 116.179 114.554 0.103 0.000 3.019 182 T HA 0.304 4.655 4.350 0.002 0.000 0.247 182 T C -0.147 174.618 174.700 0.108 0.000 0.992 182 T CA 0.418 62.566 62.100 0.080 0.000 1.036 182 T CB 0.513 69.408 68.868 0.046 0.000 1.063 182 T HN 0.550 nan 8.240 nan 0.000 0.476 183 E N 0.889 121.187 120.200 0.164 0.000 2.335 183 E HA 0.454 4.805 4.350 0.002 0.000 0.280 183 E C -1.956 174.857 176.600 0.354 0.000 0.918 183 E CA -0.386 56.145 56.400 0.218 0.000 0.765 183 E CB 2.306 32.113 29.700 0.178 0.000 1.218 183 E HN -0.097 nan 8.360 nan 0.000 0.425 184 V N 5.917 126.032 119.914 0.335 0.000 2.350 184 V HA 0.461 4.582 4.120 0.002 0.000 0.276 184 V C -0.309 175.998 176.094 0.356 0.000 1.028 184 V CA -0.298 62.215 62.300 0.355 0.000 0.860 184 V CB -0.195 31.815 31.823 0.311 0.000 0.990 184 V HN 0.524 nan 8.190 nan 0.000 0.453 185 F N 2.232 122.261 119.950 0.132 0.000 2.876 185 F HA 1.046 5.574 4.527 0.001 0.000 0.358 185 F C 0.411 176.308 175.800 0.162 0.000 1.209 185 F CA -0.730 57.342 58.000 0.120 0.000 1.051 185 F CB 0.864 39.924 39.000 0.100 0.000 1.474 185 F HN 0.969 nan 8.300 nan 0.000 0.521 186 G N 0.158 109.103 108.800 0.241 0.000 2.757 186 G HA2 0.139 4.100 3.960 0.002 0.000 0.638 186 G HA3 0.139 4.100 3.960 0.002 0.000 0.638 186 G C -3.132 171.801 174.900 0.056 0.000 1.344 186 G CA -0.700 44.492 45.100 0.154 0.000 0.855 186 G HN 0.745 nan 8.290 nan 0.000 0.537 187 P HA 0.371 nan 4.420 nan 0.000 0.276 187 P C 1.392 178.668 177.300 -0.040 0.000 1.244 187 P CA -0.682 62.418 63.100 -0.000 0.000 0.801 187 P CB 0.852 32.550 31.700 -0.003 0.000 1.006 188 L N 0.413 121.627 121.223 -0.016 0.000 2.127 188 L HA -0.237 4.104 4.340 0.002 0.000 0.211 188 L C 2.568 179.413 176.870 -0.043 0.000 1.089 188 L CA 1.452 56.281 54.840 -0.019 0.000 0.757 188 L CB -0.430 41.630 42.059 0.001 0.000 0.899 188 L HN 0.430 nan 8.230 nan 0.000 0.434 189 Q N -0.569 119.201 119.800 -0.050 0.000 2.079 189 Q HA -0.083 4.258 4.340 0.002 0.000 0.200 189 Q C 0.350 176.287 176.000 -0.106 0.000 0.974 189 Q CA 1.086 56.851 55.803 -0.063 0.000 0.840 189 Q CB -0.383 28.323 28.738 -0.053 0.000 0.898 189 Q HN 0.441 nan 8.270 nan 0.000 0.430 190 N N 1.575 120.187 118.700 -0.147 0.000 2.716 190 N HA 0.364 5.104 4.740 0.002 0.000 0.253 190 N C -2.712 172.569 175.510 -0.381 0.000 1.170 190 N CA -1.216 51.694 53.050 -0.233 0.000 0.807 190 N CB 2.079 40.451 38.487 -0.191 0.000 1.183 190 N HN 0.035 nan 8.380 nan 0.000 0.524 191 P HA 0.276 nan 4.420 nan 0.000 0.273 191 P C -0.687 176.020 177.300 -0.988 0.000 1.250 191 P CA 0.113 62.872 63.100 -0.569 0.000 0.793 191 P CB 0.653 32.091 31.700 -0.437 0.000 1.011 192 F N -0.505 118.898 119.950 -0.912 0.000 2.546 192 F HA 0.483 5.011 4.527 0.001 0.000 0.320 192 F C -0.154 175.041 175.800 -1.008 0.000 1.076 192 F CA -0.356 57.011 58.000 -1.056 0.000 0.928 192 F CB 1.378 39.444 39.000 -1.558 0.000 1.189 192 F HN 0.223 nan 8.300 nan 0.000 0.465 193 Y N 1.126 121.419 120.300 -0.011 0.000 2.377 193 Y HA 0.570 5.120 4.550 0.001 0.000 0.339 193 Y C -0.124 175.818 175.900 0.071 0.000 1.011 193 Y CA -1.049 57.062 58.100 0.019 0.000 1.093 193 Y CB 1.751 40.161 38.460 -0.083 0.000 1.201 193 Y HN 0.406 nan 8.280 nan 0.000 0.455 194 R N 3.289 123.978 120.500 0.315 0.000 2.387 194 R HA 0.657 4.998 4.340 0.002 0.000 0.314 194 R C -1.888 174.437 176.300 0.041 0.000 0.958 194 R CA -0.721 55.496 56.100 0.195 0.000 0.846 194 R CB 0.762 31.209 30.300 0.246 0.000 1.147 194 R HN 0.741 nan 8.270 nan 0.000 0.447 195 I N 4.072 124.613 120.570 -0.048 0.000 2.382 195 I HA 0.247 4.418 4.170 0.002 0.000 0.286 195 I C -0.536 175.558 176.117 -0.038 0.000 1.002 195 I CA -0.624 60.643 61.300 -0.056 0.000 1.135 195 I CB 1.696 39.633 38.000 -0.105 0.000 1.288 195 I HN 0.364 nan 8.210 nan 0.000 0.448 196 K N 7.279 127.663 120.400 -0.026 0.000 2.248 196 K HA 0.558 4.879 4.320 0.002 0.000 0.281 196 K C -1.142 175.446 176.600 -0.020 0.000 1.054 196 K CA -0.067 56.193 56.287 -0.046 0.000 0.903 196 K CB 0.484 32.956 32.500 -0.047 0.000 1.077 196 K HN 0.539 nan 8.250 nan 0.000 0.474 197 L N 6.821 128.034 121.223 -0.018 0.000 2.357 197 L HA 0.527 4.868 4.340 0.002 0.000 0.273 197 L C -1.748 175.104 176.870 -0.030 0.000 1.080 197 L CA -2.229 52.614 54.840 0.005 0.000 0.803 197 L CB 1.232 43.321 42.059 0.051 0.000 1.174 197 L HN 0.665 nan 8.230 nan 0.000 0.443 198 P HA 0.130 nan 4.420 nan 0.000 0.276 198 P C -0.517 176.762 177.300 -0.036 0.000 1.252 198 P CA -0.431 62.653 63.100 -0.026 0.000 0.802 198 P CB 1.006 32.702 31.700 -0.007 0.000 1.035 199 D N -0.072 120.302 120.400 -0.044 0.000 2.190 199 D HA -0.163 4.478 4.640 0.002 0.000 0.200 199 D C 1.892 178.179 176.300 -0.023 0.000 0.992 199 D CA 1.955 55.927 54.000 -0.048 0.000 0.854 199 D CB -0.499 40.276 40.800 -0.041 0.000 0.936 199 D HN 0.397 nan 8.370 nan 0.000 0.462 200 S N -0.463 115.232 115.700 -0.008 0.000 2.474 200 S HA -0.056 4.415 4.470 0.002 0.000 0.235 200 S C 1.324 175.936 174.600 0.020 0.000 0.997 200 S CA 0.534 58.738 58.200 0.007 0.000 0.949 200 S CB -0.024 63.182 63.200 0.011 0.000 0.766 200 S HN 0.129 nan 8.310 nan 0.000 0.517 201 K N 0.929 121.343 120.400 0.023 0.000 2.814 201 K HA 0.281 4.601 4.320 0.002 0.000 0.213 201 K C 1.107 177.752 176.600 0.075 0.000 1.113 201 K CA -0.275 56.042 56.287 0.050 0.000 1.145 201 K CB 0.217 32.753 32.500 0.060 0.000 0.948 201 K HN 0.249 nan 8.250 nan 0.000 0.464 202 K N 1.147 121.578 120.400 0.052 0.000 2.097 202 K HA -0.112 4.209 4.320 0.002 0.000 0.206 202 K C 1.199 177.883 176.600 0.141 0.000 1.049 202 K CA 1.240 57.572 56.287 0.076 0.000 0.933 202 K CB 0.106 32.624 32.500 0.031 0.000 0.717 202 K HN 0.339 nan 8.250 nan 0.000 0.442 203 N N 0.687 119.443 118.700 0.093 0.000 2.166 203 N HA -0.193 4.548 4.740 0.002 0.000 0.186 203 N C 1.817 177.382 175.510 0.092 0.000 1.019 203 N CA 0.757 53.857 53.050 0.084 0.000 0.856 203 N CB -0.028 38.492 38.487 0.055 0.000 0.993 203 N HN 0.074 nan 8.380 nan 0.000 0.426 204 L N 0.337 121.621 121.223 0.103 0.000 2.109 204 L HA -0.014 4.327 4.340 0.002 0.000 0.207 204 L C 1.932 178.871 176.870 0.115 0.000 1.086 204 L CA 1.162 56.056 54.840 0.091 0.000 0.760 204 L CB -0.656 41.455 42.059 0.088 0.000 0.910 204 L HN 0.037 nan 8.230 nan 0.000 0.437 205 F N 0.857 120.811 119.950 0.006 0.000 2.065 205 F HA -0.297 4.230 4.527 0.001 0.000 0.298 205 F C 2.148 177.953 175.800 0.008 0.000 1.112 205 F CA 2.277 60.276 58.000 -0.001 0.000 1.212 205 F CB -0.477 38.517 39.000 -0.011 0.000 0.975 205 F HN 0.206 nan 8.300 nan 0.000 0.476 206 D N 0.058 120.530 120.400 0.119 0.000 2.178 206 D HA -0.203 4.438 4.640 0.002 0.000 0.201 206 D C 2.150 178.406 176.300 -0.074 0.000 0.980 206 D CA 1.372 55.376 54.000 0.005 0.000 0.842 206 D CB -0.416 40.445 40.800 0.101 0.000 0.948 206 D HN 0.566 nan 8.370 nan 0.000 0.472 207 E N 0.003 120.179 120.200 -0.039 0.000 2.152 207 E HA -0.061 4.290 4.350 0.002 0.000 0.192 207 E C 2.151 178.705 176.600 -0.076 0.000 0.983 207 E CA 0.265 56.642 56.400 -0.039 0.000 0.818 207 E CB 0.163 29.860 29.700 -0.005 0.000 0.758 207 E HN 0.247 nan 8.360 nan 0.000 0.467 208 L N 0.280 121.427 121.223 -0.127 0.000 2.162 208 L HA -0.039 4.301 4.340 0.002 0.000 0.205 208 L C 2.520 179.263 176.870 -0.212 0.000 1.086 208 L CA 0.607 55.366 54.840 -0.135 0.000 0.778 208 L CB -0.324 41.666 42.059 -0.115 0.000 0.928 208 L HN 0.005 nan 8.230 nan 0.000 0.446 209 K N 0.637 120.801 120.400 -0.395 0.000 2.189 209 K HA -0.199 4.122 4.320 0.002 0.000 0.207 209 K C 1.611 178.107 176.600 -0.173 0.000 1.046 209 K CA 1.553 57.608 56.287 -0.386 0.000 0.928 209 K CB -0.282 31.934 32.500 -0.473 0.000 0.720 209 K HN 0.093 nan 8.250 nan 0.000 0.458 210 V N 0.331 120.171 119.914 -0.125 0.000 3.650 210 V HA 0.108 4.228 4.120 0.002 0.000 0.271 210 V C 1.129 177.199 176.094 -0.040 0.000 1.281 210 V CA 0.479 62.741 62.300 -0.063 0.000 1.120 210 V CB -0.248 31.547 31.823 -0.046 0.000 0.856 210 V HN 0.221 nan 8.190 nan 0.000 0.443 211 R N -0.162 120.312 120.500 -0.044 0.000 2.586 211 R HA 0.246 4.587 4.340 0.002 0.000 0.336 211 R C -0.462 175.836 176.300 -0.003 0.000 1.060 211 R CA -0.512 55.580 56.100 -0.015 0.000 1.079 211 R CB 0.448 30.744 30.300 -0.006 0.000 1.317 211 R HN 0.221 nan 8.270 nan 0.000 0.568 212 L N 0.429 121.646 121.223 -0.011 0.000 2.525 212 L HA 0.032 4.373 4.340 0.002 0.000 0.278 212 L C 1.602 178.485 176.870 0.022 0.000 1.218 212 L CA 1.615 56.459 54.840 0.007 0.000 0.878 212 L CB 0.190 42.252 42.059 0.006 0.000 1.127 212 L HN 0.624 nan 8.230 nan 0.000 0.492 213 G N 1.805 110.626 108.800 0.035 0.000 2.232 213 G HA2 -0.197 3.764 3.960 0.002 0.000 0.226 213 G HA3 -0.197 3.764 3.960 0.002 0.000 0.226 213 G C 0.444 175.365 174.900 0.035 0.000 0.996 213 G CA -0.077 45.045 45.100 0.036 0.000 0.626 213 G HN 0.540 nan 8.290 nan 0.000 0.509 214 E N 1.173 121.398 120.200 0.041 0.000 2.404 214 E HA 0.328 4.679 4.350 0.002 0.000 0.261 214 E C 0.284 176.913 176.600 0.048 0.000 1.074 214 E CA -0.003 56.430 56.400 0.055 0.000 0.917 214 E CB 0.481 30.224 29.700 0.071 0.000 0.965 214 E HN 0.311 nan 8.360 nan 0.000 0.433 215 K N 1.010 121.436 120.400 0.044 0.000 2.350 215 K HA 0.270 4.591 4.320 0.002 0.000 0.279 215 K C -0.392 176.166 176.600 -0.071 0.000 1.027 215 K CA -0.381 55.859 56.287 -0.079 0.000 0.969 215 K CB 1.072 33.453 32.500 -0.198 0.000 0.954 215 K HN 0.418 nan 8.250 nan 0.000 0.474 216 A N 3.076 125.816 122.820 -0.134 0.000 2.295 216 A HA 0.728 5.049 4.320 0.002 0.000 0.318 216 A C -0.933 176.511 177.584 -0.234 0.000 1.134 216 A CA -0.483 51.568 52.037 0.023 0.000 0.827 216 A CB 0.324 19.434 19.000 0.184 0.000 1.136 216 A HN 0.567 nan 8.150 nan 0.000 0.493 217 F N -0.028 119.996 119.950 0.122 0.000 2.629 217 F HA 0.537 5.064 4.527 0.001 0.000 0.316 217 F C -0.195 175.557 175.800 -0.080 0.000 1.081 217 F CA -0.795 57.219 58.000 0.024 0.000 0.954 217 F CB 1.755 40.760 39.000 0.007 0.000 1.337 217 F HN 0.347 nan 8.300 nan 0.000 0.474 218 I N 2.650 123.236 120.570 0.025 0.000 2.378 218 I HA 0.430 4.601 4.170 0.002 0.000 0.291 218 I C -0.685 175.380 176.117 -0.087 0.000 0.992 218 I CA -0.825 60.330 61.300 -0.243 0.000 1.154 218 I CB 1.491 39.232 38.000 -0.431 0.000 1.315 218 I HN 0.230 nan 8.210 nan 0.000 0.448 219 V N 7.715 127.577 119.914 -0.086 0.000 2.843 219 V HA 0.316 4.437 4.120 0.002 0.000 0.305 219 V C 0.595 176.663 176.094 -0.044 0.000 1.065 219 V CA 0.282 62.564 62.300 -0.031 0.000 1.116 219 V CB 1.280 33.112 31.823 0.016 0.000 0.968 219 V HN 0.938 nan 8.190 nan 0.000 0.487 220 T N 0.000 114.540 114.554 -0.023 0.000 3.816 220 T HA 0.000 4.351 4.350 0.002 0.000 0.228 220 T CA 0.000 62.085 62.100 -0.025 0.000 1.349 220 T CB 0.000 68.853 68.868 -0.025 0.000 0.612 220 T HN 0.000 nan 8.240 nan 0.000 0.658