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 3ekp_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPI VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIVGI DATA SEQUENCE GGFVKVRQYD QIPIEICGHK AIGTVLVGPT PANIIGRNLL TQIGCTLNF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.294 177.300 -0.010 0.000 1.155 1 P CA 0.000 63.108 63.100 0.014 0.000 0.800 1 P CB 0.000 31.705 31.700 0.008 0.000 0.726 2 Q N 0.818 120.610 119.800 -0.014 0.000 2.314 2 Q HA 0.650 4.989 4.340 -0.002 0.000 0.259 2 Q C -1.065 174.898 176.000 -0.061 0.000 0.951 2 Q CA -0.557 55.229 55.803 -0.028 0.000 0.909 2 Q CB 0.815 29.547 28.738 -0.010 0.000 1.236 2 Q HN 0.371 nan 8.270 nan 0.000 0.444 3 I N 4.205 124.725 120.570 -0.084 0.000 2.355 3 I HA 0.247 4.416 4.170 -0.002 0.000 0.288 3 I C 0.483 176.484 176.117 -0.193 0.000 0.999 3 I CA -0.643 60.575 61.300 -0.137 0.000 1.163 3 I CB 1.739 39.672 38.000 -0.113 0.000 1.316 3 I HN 0.712 nan 8.210 nan 0.000 0.454 4 T N 3.666 118.014 114.554 -0.342 0.000 2.788 4 T HA 0.501 4.850 4.350 -0.002 0.000 0.280 4 T C 0.453 174.842 174.700 -0.519 0.000 0.984 4 T CA -0.504 61.283 62.100 -0.521 0.000 0.972 4 T CB 1.422 69.601 68.868 -1.148 0.000 1.039 4 T HN 0.510 nan 8.240 nan 0.000 0.530 5 L N -0.346 120.616 121.223 -0.436 0.000 3.184 5 L HA 0.318 4.657 4.340 -0.002 0.000 0.283 5 L C 1.282 178.100 176.870 -0.086 0.000 1.218 5 L CA -0.626 54.085 54.840 -0.215 0.000 1.028 5 L CB 0.025 42.028 42.059 -0.094 0.000 1.400 5 L HN 0.929 nan 8.230 nan 0.000 0.591 6 W N 0.535 121.826 121.300 -0.016 0.000 2.519 6 W HA 0.225 4.885 4.660 -0.001 0.000 0.266 6 W C 0.853 177.364 176.519 -0.014 0.000 1.253 6 W CA 0.516 57.851 57.345 -0.016 0.000 1.274 6 W CB -0.711 28.742 29.460 -0.013 0.000 1.114 6 W HN -0.091 nan 8.180 nan 0.000 0.596 7 K N 1.611 121.942 120.400 -0.114 0.000 2.306 7 K HA 0.594 4.913 4.320 -0.002 0.000 0.236 7 K C -0.196 176.341 176.600 -0.105 0.000 1.013 7 K CA -1.398 54.858 56.287 -0.052 0.000 0.857 7 K CB 0.285 32.759 32.500 -0.042 0.000 1.214 7 K HN 0.153 nan 8.250 nan 0.000 0.449 8 R N 1.865 122.328 120.500 -0.061 0.000 2.538 8 R HA 0.095 4.434 4.340 -0.002 0.000 0.282 8 R C -1.897 174.350 176.300 -0.089 0.000 1.009 8 R CA -1.100 54.963 56.100 -0.063 0.000 1.063 8 R CB 0.399 30.676 30.300 -0.039 0.000 0.945 8 R HN 0.493 nan 8.270 nan 0.000 0.414 9 P HA 0.076 nan 4.420 nan 0.000 0.244 9 P C -0.600 176.658 177.300 -0.070 0.000 1.769 9 P CA 0.143 63.183 63.100 -0.099 0.000 1.102 9 P CB 0.161 31.803 31.700 -0.096 0.000 1.937 10 I N 3.760 124.292 120.570 -0.064 0.000 2.365 10 I HA 0.247 4.416 4.170 -0.002 0.000 0.291 10 I C 0.996 177.088 176.117 -0.042 0.000 1.004 10 I CA -0.620 60.653 61.300 -0.045 0.000 1.311 10 I CB 1.712 39.690 38.000 -0.037 0.000 1.401 10 I HN 0.074 nan 8.210 nan 0.000 0.491 11 V N 3.164 123.059 119.914 -0.033 0.000 3.158 11 V HA 0.665 4.784 4.120 -0.002 0.000 0.311 11 V C -0.095 175.990 176.094 -0.016 0.000 1.181 11 V CA -0.658 61.627 62.300 -0.025 0.000 1.054 11 V CB 1.837 33.646 31.823 -0.024 0.000 1.085 11 V HN 0.674 nan 8.190 nan 0.000 0.446 12 T N 3.497 118.046 114.554 -0.009 0.000 2.806 12 T HA 0.704 5.053 4.350 -0.002 0.000 0.290 12 T C -0.048 174.651 174.700 -0.001 0.000 0.966 12 T CA 0.083 62.179 62.100 -0.006 0.000 1.060 12 T CB 0.493 69.358 68.868 -0.004 0.000 0.927 12 T HN 0.925 nan 8.240 nan 0.000 0.485 13 I N 0.219 120.787 120.570 -0.004 0.000 2.846 13 I HA 0.803 4.973 4.170 -0.002 0.000 0.307 13 I C -0.474 175.640 176.117 -0.005 0.000 1.053 13 I CA -1.510 59.790 61.300 -0.001 0.000 1.050 13 I CB 2.244 40.241 38.000 -0.005 0.000 1.239 13 I HN 0.402 nan 8.210 nan 0.000 0.439 14 R N 4.276 124.774 120.500 -0.003 0.000 2.534 14 R HA 0.807 5.146 4.340 -0.002 0.000 0.301 14 R C -1.817 174.476 176.300 -0.012 0.000 0.961 14 R CA -0.701 55.394 56.100 -0.008 0.000 0.871 14 R CB 1.992 32.289 30.300 -0.006 0.000 1.170 14 R HN 0.924 nan 8.270 nan 0.000 0.446 15 I N 2.882 123.439 120.570 -0.021 0.000 2.649 15 I HA 0.360 4.529 4.170 -0.002 0.000 0.289 15 I C 0.146 176.240 176.117 -0.038 0.000 1.222 15 I CA 0.154 61.436 61.300 -0.030 0.000 1.046 15 I CB 2.012 39.990 38.000 -0.037 0.000 1.272 15 I HN 0.876 nan 8.210 nan 0.000 0.425 16 G N 4.603 113.379 108.800 -0.039 0.000 2.249 16 G HA2 -0.081 3.878 3.960 -0.002 0.000 0.273 16 G HA3 -0.081 3.878 3.960 -0.002 0.000 0.273 16 G C 1.045 175.926 174.900 -0.031 0.000 1.036 16 G CA 0.475 45.549 45.100 -0.042 0.000 0.824 16 G HN 2.217 nan 8.290 nan 0.000 0.504 17 G N -2.005 106.781 108.800 -0.023 0.000 2.153 17 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.252 17 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.252 17 G C 0.141 175.030 174.900 -0.019 0.000 0.994 17 G CA 1.236 46.325 45.100 -0.018 0.000 0.698 17 G HN 1.248 nan 8.290 nan 0.000 0.521 18 Q N -1.078 118.709 119.800 -0.022 0.000 2.394 18 Q HA 0.697 5.036 4.340 -0.002 0.000 0.273 18 Q C -0.827 175.162 176.000 -0.019 0.000 1.089 18 Q CA -1.155 54.636 55.803 -0.021 0.000 0.812 18 Q CB 2.054 30.777 28.738 -0.025 0.000 1.353 18 Q HN 0.094 nan 8.270 nan 0.000 0.438 19 L N 2.225 123.438 121.223 -0.016 0.000 2.289 19 L HA 0.470 4.809 4.340 -0.002 0.000 0.285 19 L C -0.342 176.519 176.870 -0.015 0.000 1.049 19 L CA 0.273 55.105 54.840 -0.013 0.000 0.804 19 L CB 0.943 42.996 42.059 -0.010 0.000 1.195 19 L HN 0.517 nan 8.230 nan 0.000 0.428 20 K N 1.876 122.267 120.400 -0.015 0.000 2.480 20 K HA 0.551 4.870 4.320 -0.002 0.000 0.258 20 K C -1.028 175.563 176.600 -0.015 0.000 0.990 20 K CA -0.866 55.411 56.287 -0.017 0.000 0.857 20 K CB 2.293 34.781 32.500 -0.021 0.000 1.384 20 K HN 0.433 nan 8.250 nan 0.000 0.446 21 E N 0.537 120.728 120.200 -0.016 0.000 2.204 21 E HA 0.606 4.955 4.350 -0.002 0.000 0.276 21 E C -1.218 175.371 176.600 -0.018 0.000 0.974 21 E CA -0.810 55.580 56.400 -0.016 0.000 0.815 21 E CB 1.884 31.574 29.700 -0.016 0.000 1.119 21 E HN 0.551 nan 8.360 nan 0.000 0.393 22 A N 2.473 125.282 122.820 -0.019 0.000 2.539 22 A HA 0.467 4.786 4.320 -0.002 0.000 0.296 22 A C -1.613 175.956 177.584 -0.024 0.000 1.073 22 A CA -0.733 51.292 52.037 -0.020 0.000 0.700 22 A CB 1.183 20.173 19.000 -0.018 0.000 1.296 22 A HN 0.460 nan 8.150 nan 0.000 0.405 23 L N 2.015 123.223 121.223 -0.025 0.000 2.281 23 L HA 0.443 4.782 4.340 -0.002 0.000 0.285 23 L C -0.434 176.418 176.870 -0.030 0.000 1.074 23 L CA -0.192 54.630 54.840 -0.029 0.000 0.817 23 L CB 0.329 42.373 42.059 -0.027 0.000 1.168 23 L HN 0.579 nan 8.230 nan 0.000 0.434 24 L N 5.172 126.373 121.223 -0.037 0.000 2.456 24 L HA 0.191 4.530 4.340 -0.002 0.000 0.277 24 L C -0.216 176.633 176.870 -0.035 0.000 1.124 24 L CA 0.106 54.923 54.840 -0.038 0.000 0.880 24 L CB 0.095 42.125 42.059 -0.047 0.000 1.192 24 L HN 0.584 nan 8.230 nan 0.000 0.463 25 D N 2.149 122.532 120.400 -0.028 0.000 2.438 25 D HA 0.091 4.730 4.640 -0.002 0.000 0.257 25 D C 1.253 177.541 176.300 -0.020 0.000 1.148 25 D CA -0.363 53.622 54.000 -0.024 0.000 0.902 25 D CB 1.294 42.082 40.800 -0.021 0.000 1.062 25 D HN 0.582 nan 8.370 nan 0.000 0.518 26 T N -0.469 114.073 114.554 -0.020 0.000 2.977 26 T HA -0.024 4.325 4.350 -0.002 0.000 0.271 26 T C 1.636 176.330 174.700 -0.010 0.000 1.105 26 T CA 0.783 62.875 62.100 -0.013 0.000 1.116 26 T CB 0.070 68.933 68.868 -0.009 0.000 0.878 26 T HN 0.291 nan 8.240 nan 0.000 0.509 27 G N 0.405 109.197 108.800 -0.014 0.000 3.042 27 G HA2 0.531 4.490 3.960 -0.002 0.000 0.212 27 G HA3 0.531 4.490 3.960 -0.002 0.000 0.212 27 G C 0.363 175.255 174.900 -0.013 0.000 1.166 27 G CA 0.006 45.097 45.100 -0.013 0.000 0.767 27 G HN 0.806 nan 8.290 nan 0.000 0.546 28 A N 0.387 123.200 122.820 -0.011 0.000 2.271 28 A HA 0.541 4.860 4.320 -0.002 0.000 0.317 28 A C 0.620 178.203 177.584 -0.002 0.000 1.245 28 A CA -0.498 51.534 52.037 -0.008 0.000 0.857 28 A CB 0.944 19.939 19.000 -0.008 0.000 1.175 28 A HN 0.027 nan 8.150 nan 0.000 0.512 29 D N 0.935 121.336 120.400 0.002 0.000 2.144 29 D HA -0.046 4.593 4.640 -0.002 0.000 0.200 29 D C -0.034 176.272 176.300 0.010 0.000 0.978 29 D CA 1.594 55.599 54.000 0.007 0.000 0.833 29 D CB 0.309 41.116 40.800 0.011 0.000 0.961 29 D HN 0.622 nan 8.370 nan 0.000 0.470 30 D N -0.860 119.547 120.400 0.011 0.000 2.477 30 D HA 0.249 4.888 4.640 -0.002 0.000 0.234 30 D C -0.494 175.815 176.300 0.014 0.000 1.048 30 D CA -0.361 53.649 54.000 0.017 0.000 0.959 30 D CB 1.842 42.657 40.800 0.025 0.000 1.408 30 D HN -0.280 nan 8.370 nan 0.000 0.496 31 T N 0.635 115.201 114.554 0.019 0.000 2.767 31 T HA 0.474 4.823 4.350 -0.002 0.000 0.288 31 T C -0.110 174.602 174.700 0.021 0.000 0.963 31 T CA -0.465 61.644 62.100 0.015 0.000 1.019 31 T CB 0.879 69.756 68.868 0.015 0.000 0.923 31 T HN 0.056 nan 8.240 nan 0.000 0.468 32 V N 5.104 125.026 119.914 0.012 0.000 2.588 32 V HA 0.550 4.669 4.120 -0.002 0.000 0.304 32 V C -0.417 175.678 176.094 0.003 0.000 1.042 32 V CA -0.957 61.352 62.300 0.014 0.000 0.877 32 V CB 1.675 33.504 31.823 0.010 0.000 0.996 32 V HN 0.723 nan 8.190 nan 0.000 0.425 33 L N 2.745 123.969 121.223 0.001 0.000 2.342 33 L HA 0.596 4.935 4.340 -0.002 0.000 0.271 33 L C 0.414 177.274 176.870 -0.017 0.000 1.008 33 L CA -0.758 54.074 54.840 -0.013 0.000 0.818 33 L CB 2.149 44.194 42.059 -0.023 0.000 1.296 33 L HN 0.645 nan 8.230 nan 0.000 0.427 34 E N 0.682 120.869 120.200 -0.022 0.000 2.442 34 E HA -0.034 4.315 4.350 -0.002 0.000 0.260 34 E C -0.460 176.120 176.600 -0.034 0.000 1.148 34 E CA -0.247 56.138 56.400 -0.025 0.000 0.976 34 E CB 0.420 30.106 29.700 -0.023 0.000 0.967 34 E HN 0.355 nan 8.360 nan 0.000 0.454 35 E N 1.325 121.503 120.200 -0.036 0.000 2.529 35 E HA -0.008 4.341 4.350 -0.002 0.000 0.259 35 E C -0.519 176.048 176.600 -0.055 0.000 0.966 35 E CA 0.824 57.195 56.400 -0.048 0.000 0.937 35 E CB 0.136 29.809 29.700 -0.044 0.000 0.923 35 E HN 0.399 nan 8.360 nan 0.000 0.468 36 M N 0.399 119.955 119.600 -0.074 0.000 2.732 36 M HA 0.500 4.979 4.480 -0.002 0.000 0.272 36 M C -1.066 175.162 176.300 -0.120 0.000 1.203 36 M CA -0.691 54.556 55.300 -0.087 0.000 0.841 36 M CB 1.178 33.721 32.600 -0.094 0.000 1.685 36 M HN 0.245 nan 8.290 nan 0.000 0.492 37 N N 1.570 120.200 118.700 -0.116 0.000 2.421 37 N HA 0.815 5.554 4.740 -0.002 0.000 0.285 37 N C -1.629 173.756 175.510 -0.207 0.000 1.027 37 N CA -0.601 52.372 53.050 -0.129 0.000 0.918 37 N CB 1.349 39.798 38.487 -0.063 0.000 1.152 37 N HN 0.625 nan 8.380 nan 0.000 0.485 38 L N 1.374 122.390 121.223 -0.346 0.000 2.401 38 L HA 0.563 4.902 4.340 -0.002 0.000 0.266 38 L C -2.147 174.591 176.870 -0.220 0.000 0.991 38 L CA -1.862 52.721 54.840 -0.428 0.000 0.818 38 L CB 2.447 43.959 42.059 -0.912 0.000 1.321 38 L HN 0.445 nan 8.230 nan 0.000 0.413 39 P HA 0.173 nan 4.420 nan 0.000 0.261 39 P C 0.338 177.730 177.300 0.154 0.000 1.173 39 P CA 0.824 63.943 63.100 0.032 0.000 0.760 39 P CB 0.408 32.118 31.700 0.017 0.000 0.783 40 G N 0.392 109.311 108.800 0.198 0.000 2.508 40 G HA2 0.183 4.142 3.960 -0.002 0.000 0.220 40 G HA3 0.183 4.142 3.960 -0.002 0.000 0.220 40 G C -0.440 174.657 174.900 0.329 0.000 1.287 40 G CA -0.170 45.060 45.100 0.217 0.000 0.916 40 G HN 0.711 nan 8.290 nan 0.000 0.574 41 K N -0.182 120.357 120.400 0.232 0.000 2.156 41 K HA 0.796 5.115 4.320 -0.002 0.000 0.250 41 K C -0.106 176.545 176.600 0.084 0.000 0.955 41 K CA 0.228 56.578 56.287 0.104 0.000 0.855 41 K CB 1.389 33.868 32.500 -0.035 0.000 1.101 41 K HN 1.915 nan 8.250 nan 0.000 0.434 42 W N -1.207 119.968 121.300 -0.209 0.000 3.256 42 W HA 0.710 5.370 4.660 -0.000 0.000 0.324 42 W C -0.493 175.880 176.519 -0.244 0.000 1.196 42 W CA -1.146 55.949 57.345 -0.417 0.000 1.206 42 W CB 0.231 29.133 29.460 -0.931 0.000 1.385 42 W HN 0.876 nan 8.180 nan 0.000 0.522 43 K N 2.975 123.377 120.400 0.004 0.000 2.138 43 K HA 0.707 5.026 4.320 -0.002 0.000 0.263 43 K C -2.909 173.802 176.600 0.186 0.000 0.965 43 K CA -1.588 54.691 56.287 -0.012 0.000 0.868 43 K CB 0.477 32.961 32.500 -0.027 0.000 1.083 43 K HN 0.338 nan 8.250 nan 0.000 0.443 44 P HA 0.485 nan 4.420 nan 0.000 0.275 44 P C -0.499 176.862 177.300 0.103 0.000 1.228 44 P CA -0.302 62.928 63.100 0.217 0.000 0.786 44 P CB 1.092 32.913 31.700 0.202 0.000 0.927 45 K N 1.117 121.570 120.400 0.088 0.000 2.512 45 K HA 0.772 5.091 4.320 -0.002 0.000 0.263 45 K C -1.259 175.381 176.600 0.066 0.000 0.966 45 K CA -0.771 55.553 56.287 0.063 0.000 0.851 45 K CB 1.571 34.105 32.500 0.058 0.000 1.395 45 K HN 0.472 nan 8.250 nan 0.000 0.440 46 M N 1.971 121.613 119.600 0.070 0.000 2.294 46 M HA 0.685 5.164 4.480 -0.002 0.000 0.335 46 M C -0.524 175.858 176.300 0.136 0.000 1.079 46 M CA -1.402 53.962 55.300 0.106 0.000 0.982 46 M CB 1.044 33.698 32.600 0.090 0.000 1.651 46 M HN 0.710 nan 8.290 nan 0.000 0.437 47 I N 1.561 122.217 120.570 0.142 0.000 2.797 47 I HA 0.879 5.048 4.170 -0.002 0.000 0.307 47 I C -1.192 174.988 176.117 0.105 0.000 1.033 47 I CA -1.204 60.163 61.300 0.111 0.000 1.071 47 I CB 1.885 39.919 38.000 0.056 0.000 1.255 47 I HN 0.337 nan 8.210 nan 0.000 0.445 48 V N 2.823 122.734 119.914 -0.004 0.000 2.459 48 V HA 0.851 4.970 4.120 -0.002 0.000 0.295 48 V C 0.562 176.565 176.094 -0.152 0.000 1.029 48 V CA -0.168 62.000 62.300 -0.220 0.000 0.874 48 V CB 0.666 32.267 31.823 -0.370 0.000 0.985 48 V HN 1.066 nan 8.190 nan 0.000 0.438 49 G N 2.652 111.352 108.800 -0.166 0.000 3.108 49 G HA2 0.709 4.668 3.960 -0.002 0.000 0.268 49 G HA3 0.709 4.668 3.960 -0.002 0.000 0.268 49 G C -0.540 174.281 174.900 -0.131 0.000 1.361 49 G CA -1.189 43.842 45.100 -0.115 0.000 1.047 49 G HN 0.632 nan 8.290 nan 0.000 0.540 50 I N 1.177 121.694 120.570 -0.088 0.000 2.741 50 I HA 0.204 4.373 4.170 -0.002 0.000 0.288 50 I C 1.568 177.644 176.117 -0.069 0.000 1.192 50 I CA 2.054 63.310 61.300 -0.074 0.000 1.426 50 I CB 0.608 38.578 38.000 -0.050 0.000 1.367 50 I HN 1.000 nan 8.210 nan 0.000 0.563 51 G N 3.674 112.432 108.800 -0.070 0.000 2.234 51 G HA2 -0.051 3.908 3.960 -0.002 0.000 0.235 51 G HA3 -0.051 3.908 3.960 -0.002 0.000 0.235 51 G C 0.506 175.367 174.900 -0.065 0.000 0.997 51 G CA -0.199 44.870 45.100 -0.051 0.000 0.623 51 G HN 1.542 nan 8.290 nan 0.000 0.514 52 G N -1.200 107.520 108.800 -0.134 0.000 2.306 52 G HA2 0.369 4.328 3.960 -0.002 0.000 0.262 52 G HA3 0.369 4.328 3.960 -0.002 0.000 0.262 52 G C -0.472 174.289 174.900 -0.231 0.000 1.263 52 G CA -0.228 44.748 45.100 -0.208 0.000 1.088 52 G HN 1.055 nan 8.290 nan 0.000 0.489 53 F N 0.183 120.135 119.950 0.003 0.000 2.394 53 F HA 0.631 5.158 4.527 -0.001 0.000 0.340 53 F C 0.761 176.564 175.800 0.005 0.000 1.105 53 F CA -0.446 57.557 58.000 0.005 0.000 1.124 53 F CB 2.063 41.066 39.000 0.006 0.000 1.145 53 F HN 0.282 nan 8.300 nan 0.000 0.505 54 V N 2.080 122.108 119.914 0.191 0.000 2.638 54 V HA 0.601 4.721 4.120 -0.002 0.000 0.306 54 V C -0.206 175.947 176.094 0.098 0.000 1.052 54 V CA -1.310 61.055 62.300 0.108 0.000 0.885 54 V CB 1.351 33.207 31.823 0.055 0.000 0.999 54 V HN 0.711 nan 8.190 nan 0.000 0.424 55 K N 3.010 123.453 120.400 0.071 0.000 2.258 55 K HA 0.791 5.110 4.320 -0.002 0.000 0.284 55 K C -0.434 176.186 176.600 0.035 0.000 1.051 55 K CA -0.058 56.264 56.287 0.057 0.000 0.923 55 K CB 1.350 33.880 32.500 0.051 0.000 1.046 55 K HN 1.352 nan 8.250 nan 0.000 0.474 56 V N -1.328 118.607 119.914 0.036 0.000 3.141 56 V HA 0.709 4.828 4.120 -0.002 0.000 0.312 56 V C -0.461 175.630 176.094 -0.005 0.000 1.157 56 V CA -1.515 60.787 62.300 0.004 0.000 1.041 56 V CB 1.989 33.824 31.823 0.019 0.000 1.071 56 V HN 0.826 nan 8.190 nan 0.000 0.441 57 R N 1.520 121.963 120.500 -0.095 0.000 2.312 57 R HA 0.470 4.809 4.340 -0.002 0.000 0.311 57 R C -0.576 175.679 176.300 -0.075 0.000 1.004 57 R CA -0.411 55.595 56.100 -0.156 0.000 0.902 57 R CB 1.541 31.440 30.300 -0.669 0.000 1.073 57 R HN 0.883 nan 8.270 nan 0.000 0.457 58 Q N 3.382 123.168 119.800 -0.023 0.000 2.331 58 Q HA 0.195 4.534 4.340 -0.002 0.000 0.257 58 Q C -1.443 174.505 176.000 -0.086 0.000 0.957 58 Q CA -0.476 55.331 55.803 0.007 0.000 0.923 58 Q CB 0.711 29.476 28.738 0.044 0.000 1.212 58 Q HN 0.504 nan 8.270 nan 0.000 0.443 59 Y N 2.375 122.739 120.300 0.107 0.000 2.331 59 Y HA 0.310 4.859 4.550 -0.002 0.000 0.338 59 Y C -0.135 175.808 175.900 0.071 0.000 0.992 59 Y CA -0.793 57.371 58.100 0.108 0.000 1.121 59 Y CB 1.370 39.877 38.460 0.077 0.000 1.184 59 Y HN 0.575 nan 8.280 nan 0.000 0.469 60 D N 2.144 122.661 120.400 0.195 0.000 2.277 60 D HA 0.181 4.820 4.640 -0.002 0.000 0.250 60 D C -0.278 176.090 176.300 0.113 0.000 1.032 60 D CA -0.296 53.778 54.000 0.122 0.000 0.947 60 D CB 1.174 42.022 40.800 0.079 0.000 1.159 60 D HN 0.578 nan 8.370 nan 0.000 0.460 61 Q N -0.017 119.831 119.800 0.079 0.000 2.463 61 Q HA -0.168 4.171 4.340 -0.002 0.000 0.299 61 Q C -0.478 175.558 176.000 0.060 0.000 1.353 61 Q CA 0.364 56.203 55.803 0.061 0.000 0.828 61 Q CB -0.908 27.862 28.738 0.053 0.000 1.157 61 Q HN 0.373 nan 8.270 nan 0.000 0.436 62 I N 1.392 121.998 120.570 0.060 0.000 2.352 62 I HA 0.228 4.397 4.170 -0.002 0.000 0.290 62 I C -1.844 174.286 176.117 0.021 0.000 1.036 62 I CA -2.428 58.894 61.300 0.036 0.000 1.336 62 I CB 0.341 38.357 38.000 0.027 0.000 1.407 62 I HN -0.087 nan 8.210 nan 0.000 0.497 63 P HA 0.334 nan 4.420 nan 0.000 0.267 63 P C -0.386 176.916 177.300 0.002 0.000 1.209 63 P CA 0.132 63.237 63.100 0.008 0.000 0.763 63 P CB 0.948 32.651 31.700 0.005 0.000 0.816 64 I N 1.144 121.718 120.570 0.008 0.000 2.913 64 I HA 0.411 4.580 4.170 -0.002 0.000 0.302 64 I C -1.344 174.782 176.117 0.015 0.000 1.246 64 I CA -0.917 60.386 61.300 0.006 0.000 1.010 64 I CB 2.523 40.527 38.000 0.006 0.000 1.259 64 I HN 0.202 nan 8.210 nan 0.000 0.434 65 E N 6.371 126.579 120.200 0.015 0.000 2.234 65 E HA 0.557 4.906 4.350 -0.002 0.000 0.266 65 E C -1.687 174.933 176.600 0.033 0.000 0.877 65 E CA -0.655 55.761 56.400 0.028 0.000 0.758 65 E CB 1.969 31.679 29.700 0.017 0.000 1.170 65 E HN 0.524 nan 8.360 nan 0.000 0.415 66 I N 4.469 125.075 120.570 0.059 0.000 2.437 66 I HA 0.214 4.383 4.170 -0.002 0.000 0.279 66 I C -0.321 175.848 176.117 0.088 0.000 1.028 66 I CA -0.493 60.835 61.300 0.047 0.000 1.142 66 I CB 1.442 39.455 38.000 0.022 0.000 1.266 66 I HN 0.770 nan 8.210 nan 0.000 0.461 67 C N 5.349 124.688 119.300 0.065 0.000 4.454 67 C HA -0.162 4.297 4.460 -0.002 0.000 0.298 67 C C 1.565 176.640 174.990 0.141 0.000 1.384 67 C CA 0.697 59.764 59.018 0.083 0.000 2.002 67 C CB -2.118 25.663 27.740 0.069 0.000 1.249 67 C HN 1.316 nan 8.230 nan 0.000 0.783 68 G N -0.840 108.008 108.800 0.079 0.000 2.213 68 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.236 68 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.236 68 G C -0.124 174.729 174.900 -0.079 0.000 0.991 68 G CA 0.490 45.588 45.100 -0.003 0.000 0.629 68 G HN 0.984 nan 8.290 nan 0.000 0.517 69 H N 1.301 120.367 119.070 -0.007 0.000 2.519 69 H HA 0.416 4.971 4.556 -0.002 0.000 0.316 69 H C 0.137 175.462 175.328 -0.004 0.000 1.065 69 H CA -0.226 55.819 56.048 -0.005 0.000 1.264 69 H CB 1.054 30.813 29.762 -0.005 0.000 1.413 69 H HN 0.240 nan 8.280 nan 0.000 0.465 70 K N 1.681 122.119 120.400 0.064 0.000 2.118 70 K HA 0.683 5.002 4.320 -0.002 0.000 0.267 70 K C -0.524 176.105 176.600 0.048 0.000 0.991 70 K CA -0.544 55.768 56.287 0.041 0.000 0.916 70 K CB 1.618 34.125 32.500 0.012 0.000 1.041 70 K HN 0.671 nan 8.250 nan 0.000 0.455 71 A N 2.114 124.955 122.820 0.036 0.000 2.601 71 A HA 0.620 4.939 4.320 -0.002 0.000 0.291 71 A C -1.619 175.980 177.584 0.025 0.000 1.075 71 A CA -0.743 51.313 52.037 0.032 0.000 0.671 71 A CB 0.999 20.020 19.000 0.035 0.000 1.277 71 A HN 0.616 nan 8.150 nan 0.000 0.417 72 I N 0.798 121.382 120.570 0.025 0.000 2.447 72 I HA 0.642 4.811 4.170 -0.002 0.000 0.287 72 I C 0.502 176.636 176.117 0.029 0.000 1.023 72 I CA -0.106 61.210 61.300 0.025 0.000 1.083 72 I CB 2.143 40.157 38.000 0.024 0.000 1.245 72 I HN 0.996 nan 8.210 nan 0.000 0.434 73 G N 3.251 112.071 108.800 0.034 0.000 2.682 73 G HA2 0.428 4.387 3.960 -0.002 0.000 0.303 73 G HA3 0.428 4.387 3.960 -0.002 0.000 0.303 73 G C -1.267 173.664 174.900 0.052 0.000 1.341 73 G CA -0.388 44.735 45.100 0.038 0.000 0.784 73 G HN 0.304 nan 8.290 nan 0.000 0.497 74 T N 0.225 114.812 114.554 0.054 0.000 2.832 74 T HA 0.519 4.868 4.350 -0.002 0.000 0.296 74 T C -0.412 174.331 174.700 0.072 0.000 0.968 74 T CA 0.082 62.225 62.100 0.072 0.000 1.107 74 T CB 1.195 70.100 68.868 0.061 0.000 0.916 74 T HN 0.446 nan 8.240 nan 0.000 0.517 75 V N 5.193 125.171 119.914 0.106 0.000 2.623 75 V HA 0.435 4.554 4.120 -0.002 0.000 0.304 75 V C -0.414 175.771 176.094 0.152 0.000 1.054 75 V CA -0.861 61.498 62.300 0.097 0.000 0.882 75 V CB 1.698 33.563 31.823 0.068 0.000 1.002 75 V HN 0.709 nan 8.190 nan 0.000 0.424 76 L N 4.895 126.181 121.223 0.104 0.000 2.334 76 L HA 0.790 5.129 4.340 -0.002 0.000 0.275 76 L C -0.668 176.254 176.870 0.086 0.000 1.036 76 L CA -0.894 54.010 54.840 0.106 0.000 0.807 76 L CB 1.937 44.034 42.059 0.062 0.000 1.231 76 L HN 0.330 nan 8.230 nan 0.000 0.438 77 V N 1.065 121.032 119.914 0.089 0.000 2.588 77 V HA 0.960 5.079 4.120 -0.002 0.000 0.304 77 V C 0.192 176.279 176.094 -0.013 0.000 1.042 77 V CA -0.307 62.015 62.300 0.038 0.000 0.877 77 V CB 1.571 33.432 31.823 0.063 0.000 0.996 77 V HN 0.998 nan 8.190 nan 0.000 0.425 78 G N 4.397 113.184 108.800 -0.022 0.000 2.349 78 G HA2 0.487 4.446 3.960 -0.002 0.000 0.294 78 G HA3 0.487 4.446 3.960 -0.002 0.000 0.294 78 G C -3.329 171.559 174.900 -0.019 0.000 1.380 78 G CA -0.688 44.396 45.100 -0.027 0.000 0.811 78 G HN 0.435 nan 8.290 nan 0.000 0.519 79 P HA 0.240 nan 4.420 nan 0.000 0.256 79 P C -0.150 177.146 177.300 -0.007 0.000 1.688 79 P CA 0.431 63.524 63.100 -0.011 0.000 1.162 79 P CB 0.383 32.080 31.700 -0.006 0.000 1.870 80 T N 3.057 117.606 114.554 -0.009 0.000 2.855 80 T HA 0.446 4.795 4.350 -0.002 0.000 0.281 80 T C -1.461 173.233 174.700 -0.011 0.000 1.007 80 T CA -2.337 59.758 62.100 -0.009 0.000 1.009 80 T CB 1.161 70.023 68.868 -0.008 0.000 0.983 80 T HN 0.054 nan 8.240 nan 0.000 0.455 81 P HA 0.268 nan 4.420 nan 0.000 0.237 81 P C -0.197 177.095 177.300 -0.013 0.000 1.178 81 P CA 0.155 63.248 63.100 -0.011 0.000 0.766 81 P CB 0.140 31.834 31.700 -0.011 0.000 0.876 82 A N -0.344 122.468 122.820 -0.013 0.000 2.574 82 A HA 0.467 4.786 4.320 -0.002 0.000 0.297 82 A C -0.808 176.767 177.584 -0.015 0.000 1.062 82 A CA -0.728 51.300 52.037 -0.015 0.000 0.686 82 A CB 0.738 19.728 19.000 -0.016 0.000 1.285 82 A HN -0.177 nan 8.150 nan 0.000 0.403 83 N N 1.772 120.462 118.700 -0.016 0.000 2.452 83 N HA 0.355 5.094 4.740 -0.002 0.000 0.266 83 N C -0.305 175.196 175.510 -0.015 0.000 1.209 83 N CA 0.410 53.450 53.050 -0.016 0.000 0.929 83 N CB 0.444 38.920 38.487 -0.018 0.000 1.063 83 N HN 0.711 nan 8.380 nan 0.000 0.472 84 I N -0.494 120.068 120.570 -0.013 0.000 2.498 84 I HA 0.475 4.644 4.170 -0.002 0.000 0.290 84 I C -0.935 175.177 176.117 -0.010 0.000 1.032 84 I CA -0.944 60.348 61.300 -0.013 0.000 1.073 84 I CB 1.720 39.712 38.000 -0.013 0.000 1.251 84 I HN 0.027 nan 8.210 nan 0.000 0.426 85 I N 5.604 126.166 120.570 -0.013 0.000 2.304 85 I HA 0.515 4.684 4.170 -0.002 0.000 0.291 85 I C 0.917 177.027 176.117 -0.012 0.000 1.018 85 I CA -0.017 61.276 61.300 -0.012 0.000 1.260 85 I CB 0.597 38.587 38.000 -0.017 0.000 1.390 85 I HN 0.869 nan 8.210 nan 0.000 0.475 86 G N 5.649 114.446 108.800 -0.006 0.000 2.613 86 G HA2 0.411 4.370 3.960 -0.002 0.000 0.303 86 G HA3 0.411 4.370 3.960 -0.002 0.000 0.303 86 G C 0.819 175.716 174.900 -0.005 0.000 1.312 86 G CA -0.548 44.550 45.100 -0.005 0.000 1.036 86 G HN 0.549 nan 8.290 nan 0.000 0.513 87 R N 0.104 120.603 120.500 -0.003 0.000 2.152 87 R HA -0.130 4.209 4.340 -0.002 0.000 0.232 87 R C 2.438 178.739 176.300 0.000 0.000 1.117 87 R CA 1.395 57.494 56.100 -0.003 0.000 0.981 87 R CB -0.150 30.151 30.300 0.000 0.000 0.870 87 R HN 0.698 nan 8.270 nan 0.000 0.451 88 N N 1.228 119.931 118.700 0.005 0.000 2.149 88 N HA -0.208 4.531 4.740 -0.002 0.000 0.188 88 N C 1.610 177.124 175.510 0.007 0.000 1.019 88 N CA 1.570 54.626 53.050 0.009 0.000 0.857 88 N CB -0.377 38.120 38.487 0.017 0.000 0.997 88 N HN 0.281 nan 8.380 nan 0.000 0.426 89 L N -0.131 121.093 121.223 0.003 0.000 2.253 89 L HA 0.187 4.526 4.340 -0.002 0.000 0.205 89 L C 2.577 179.437 176.870 -0.015 0.000 1.078 89 L CA 0.051 54.890 54.840 -0.001 0.000 0.805 89 L CB -0.226 41.834 42.059 0.002 0.000 0.963 89 L HN -0.001 nan 8.230 nan 0.000 0.459 90 L N 0.039 121.249 121.223 -0.021 0.000 2.043 90 L HA -0.247 4.092 4.340 -0.002 0.000 0.212 90 L C 2.869 179.718 176.870 -0.035 0.000 1.075 90 L CA 2.140 56.958 54.840 -0.036 0.000 0.752 90 L CB -1.088 40.953 42.059 -0.030 0.000 0.891 90 L HN 0.472 nan 8.230 nan 0.000 0.432 91 T N -3.156 111.386 114.554 -0.019 0.000 2.821 91 T HA -0.261 4.088 4.350 -0.002 0.000 0.267 91 T C 1.818 176.510 174.700 -0.014 0.000 1.046 91 T CA 1.352 63.443 62.100 -0.015 0.000 1.139 91 T CB -0.199 68.665 68.868 -0.005 0.000 0.871 91 T HN 0.164 nan 8.240 nan 0.000 0.454 92 Q N 1.827 121.622 119.800 -0.008 0.000 2.084 92 Q HA -0.001 4.338 4.340 -0.002 0.000 0.202 92 Q C 2.096 178.097 176.000 0.000 0.000 0.978 92 Q CA 1.857 57.661 55.803 0.002 0.000 0.844 92 Q CB -0.662 28.083 28.738 0.011 0.000 0.898 92 Q HN 0.907 nan 8.270 nan 0.000 0.426 93 I N -4.141 116.411 120.570 -0.030 0.000 3.735 93 I HA 0.371 4.540 4.170 -0.002 0.000 0.310 93 I C 0.831 176.874 176.117 -0.125 0.000 1.270 93 I CA 0.737 61.992 61.300 -0.074 0.000 1.207 93 I CB -0.399 37.495 38.000 -0.177 0.000 1.013 93 I HN 0.280 nan 8.210 nan 0.000 0.452 94 G N 1.420 110.180 108.800 -0.067 0.000 2.149 94 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.235 94 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.235 94 G C 0.184 175.044 174.900 -0.066 0.000 1.018 94 G CA 0.021 45.090 45.100 -0.051 0.000 0.728 94 G HN 0.556 nan 8.290 nan 0.000 0.508 95 C N 2.270 121.524 119.300 -0.076 0.000 2.576 95 C HA 0.742 5.201 4.460 -0.002 0.000 0.401 95 C C 1.299 176.268 174.990 -0.034 0.000 1.314 95 C CA 0.782 59.760 59.018 -0.067 0.000 1.855 95 C CB -0.672 27.024 27.740 -0.072 0.000 2.537 95 C HN 0.961 nan 8.230 nan 0.000 0.578 96 T N 4.628 119.168 114.554 -0.023 0.000 2.930 96 T HA 0.646 4.995 4.350 -0.002 0.000 0.290 96 T C -0.721 173.987 174.700 0.013 0.000 1.052 96 T CA -0.827 61.270 62.100 -0.004 0.000 1.017 96 T CB 1.062 69.928 68.868 -0.003 0.000 1.137 96 T HN 0.574 nan 8.240 nan 0.000 0.511 97 L N 1.908 123.156 121.223 0.041 0.000 2.309 97 L HA 0.549 4.888 4.340 -0.002 0.000 0.282 97 L C 0.027 176.969 176.870 0.120 0.000 1.036 97 L CA -0.838 54.056 54.840 0.091 0.000 0.806 97 L CB 1.055 43.194 42.059 0.133 0.000 1.220 97 L HN 0.691 nan 8.230 nan 0.000 0.429 98 N N 3.692 122.490 118.700 0.163 0.000 2.310 98 N HA 0.621 5.360 4.740 -0.002 0.000 0.292 98 N C -1.288 174.396 175.510 0.289 0.000 1.049 98 N CA -0.317 52.807 53.050 0.124 0.000 0.849 98 N CB 2.726 41.244 38.487 0.052 0.000 1.532 98 N HN 0.372 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.954 119.950 0.007 0.000 2.286 99 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 99 F CA 0.000 58.008 58.000 0.014 0.000 1.383 99 F CB 0.000 39.010 39.000 0.017 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574