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 2j6y_1_B DATA FIRST_RESID 5 DATA SEQUENCE EVIEQRYHQL LSRYIAELTK TSLYQAQKFS RKTIEHQIPP EEIISIHRKV DATA SEQUENCE LKELYPSLPE DVFHSLDFLI EVMIGYGMAY Q 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.616 176.600 0.026 0.000 1.382 5 E CA 0.000 56.411 56.400 0.019 0.000 0.976 5 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 6 V N 0.312 120.233 119.914 0.013 0.000 2.392 6 V HA -0.208 3.912 4.120 0.000 0.000 0.249 6 V C 2.302 178.439 176.094 0.072 0.000 1.059 6 V CA 1.958 64.273 62.300 0.025 0.000 1.051 6 V CB -0.852 30.972 31.823 0.002 0.000 0.658 6 V HN 0.495 nan 8.190 nan 0.000 0.455 7 I N 1.502 122.112 120.570 0.067 0.000 2.099 7 I HA -0.219 3.951 4.170 0.000 0.000 0.239 7 I C 2.592 178.878 176.117 0.282 0.000 1.066 7 I CA 1.791 63.191 61.300 0.168 0.000 1.324 7 I CB -0.679 37.361 38.000 0.067 0.000 1.037 7 I HN 0.407 nan 8.210 nan 0.000 0.401 8 E N -0.284 120.024 120.200 0.180 0.000 2.070 8 E HA -0.305 4.046 4.350 0.000 0.000 0.197 8 E C 2.162 178.875 176.600 0.188 0.000 1.004 8 E CA 1.456 57.966 56.400 0.182 0.000 0.805 8 E CB -0.277 29.488 29.700 0.109 0.000 0.744 8 E HN 0.524 nan 8.360 nan 0.000 0.451 9 Q N 0.444 120.314 119.800 0.116 0.000 2.061 9 Q HA -0.179 4.161 4.340 0.000 0.000 0.204 9 Q C 2.160 178.225 176.000 0.107 0.000 0.984 9 Q CA 1.374 57.216 55.803 0.065 0.000 0.846 9 Q CB -0.448 28.300 28.738 0.017 0.000 0.902 9 Q HN 0.048 nan 8.270 nan 0.000 0.421 10 R N -0.150 120.440 120.500 0.150 0.000 2.083 10 R HA -0.178 4.163 4.340 0.000 0.000 0.237 10 R C 2.128 178.481 176.300 0.088 0.000 1.137 10 R CA 1.511 57.709 56.100 0.164 0.000 0.951 10 R CB -1.146 29.322 30.300 0.279 0.000 0.851 10 R HN 0.311 nan 8.270 nan 0.000 0.434 11 Y N 0.240 120.513 120.300 -0.044 0.000 2.114 11 Y HA -0.306 4.244 4.550 0.000 0.000 0.282 11 Y C 2.405 178.229 175.900 -0.125 0.000 1.165 11 Y CA 2.548 60.452 58.100 -0.326 0.000 1.148 11 Y CB -0.753 37.545 38.460 -0.269 0.000 0.972 11 Y HN 0.485 nan 8.280 nan 0.000 0.504 12 H N -0.629 118.410 119.070 -0.053 0.000 2.352 12 H HA -0.236 4.320 4.556 0.000 0.000 0.299 12 H C 2.445 177.684 175.328 -0.147 0.000 1.097 12 H CA 2.082 58.072 56.048 -0.098 0.000 1.311 12 H CB -0.145 29.604 29.762 -0.021 0.000 1.377 12 H HN 0.548 nan 8.280 nan 0.000 0.504 13 Q N 0.149 120.013 119.800 0.106 0.000 2.049 13 Q HA -0.108 4.232 4.340 0.000 0.000 0.198 13 Q C 2.284 178.249 176.000 -0.058 0.000 0.971 13 Q CA 1.460 57.297 55.803 0.057 0.000 0.833 13 Q CB 0.055 28.820 28.738 0.045 0.000 0.896 13 Q HN 0.574 nan 8.270 nan 0.000 0.434 14 L N 0.360 121.492 121.223 -0.152 0.000 2.056 14 L HA -0.169 4.171 4.340 0.000 0.000 0.207 14 L C 2.516 179.252 176.870 -0.224 0.000 1.078 14 L CA 0.543 55.271 54.840 -0.188 0.000 0.749 14 L CB -0.443 41.450 42.059 -0.276 0.000 0.901 14 L HN 0.335 nan 8.230 nan 0.000 0.433 15 L N -0.013 120.965 121.223 -0.410 0.000 2.056 15 L HA -0.180 4.160 4.340 0.000 0.000 0.207 15 L C 2.817 179.601 176.870 -0.144 0.000 1.078 15 L CA 2.120 56.760 54.840 -0.333 0.000 0.749 15 L CB -0.500 41.225 42.059 -0.557 0.000 0.901 15 L HN 0.337 nan 8.230 nan 0.000 0.433 16 S N -0.661 114.929 115.700 -0.184 0.000 2.382 16 S HA -0.253 4.217 4.470 0.000 0.000 0.228 16 S C 2.221 176.784 174.600 -0.061 0.000 1.027 16 S CA 1.050 59.171 58.200 -0.132 0.000 0.991 16 S CB -0.742 62.362 63.200 -0.159 0.000 0.823 16 S HN 0.573 nan 8.310 nan 0.000 0.469 17 R N -0.018 120.460 120.500 -0.038 0.000 2.080 17 R HA -0.193 4.147 4.340 0.000 0.000 0.236 17 R C 2.312 178.621 176.300 0.015 0.000 1.137 17 R CA 1.834 57.931 56.100 -0.005 0.000 0.943 17 R CB -0.818 29.489 30.300 0.012 0.000 0.846 17 R HN 0.538 nan 8.270 nan 0.000 0.431 18 Y N 1.399 121.661 120.300 -0.065 0.000 2.128 18 Y HA -0.209 4.342 4.550 0.000 0.000 0.284 18 Y C 2.053 177.936 175.900 -0.027 0.000 1.154 18 Y CA 1.882 59.956 58.100 -0.044 0.000 1.149 18 Y CB -0.333 38.092 38.460 -0.058 0.000 0.976 18 Y HN 0.082 nan 8.280 nan 0.000 0.505 19 I N -0.170 120.291 120.570 -0.181 0.000 2.286 19 I HA -0.321 3.849 4.170 0.000 0.000 0.248 19 I C 2.613 178.612 176.117 -0.196 0.000 1.115 19 I CA 1.151 62.325 61.300 -0.210 0.000 1.392 19 I CB -0.729 37.266 38.000 -0.008 0.000 1.065 19 I HN 0.352 nan 8.210 nan 0.000 0.418 20 A N 0.500 123.243 122.820 -0.128 0.000 1.873 20 A HA -0.181 4.139 4.320 0.000 0.000 0.215 20 A C 2.204 179.718 177.584 -0.115 0.000 1.186 20 A CA 1.562 53.543 52.037 -0.094 0.000 0.616 20 A CB -0.377 18.591 19.000 -0.054 0.000 0.823 20 A HN 0.433 nan 8.150 nan 0.000 0.442 21 E N -1.017 119.103 120.200 -0.133 0.000 2.075 21 E HA 0.222 4.573 4.350 0.000 0.000 0.190 21 E C -0.021 176.487 176.600 -0.152 0.000 0.969 21 E CA 0.305 56.647 56.400 -0.097 0.000 0.815 21 E CB -0.041 29.643 29.700 -0.028 0.000 0.776 21 E HN 0.392 nan 8.360 nan 0.000 0.457 22 L N 2.032 123.052 121.223 -0.339 0.000 3.717 22 L HA -0.185 4.155 4.340 0.000 0.000 0.414 22 L C -0.008 176.830 176.870 -0.053 0.000 1.228 22 L CA 0.429 55.016 54.840 -0.422 0.000 0.918 22 L CB -2.170 39.696 42.059 -0.321 0.000 1.865 22 L HN 0.268 nan 8.230 nan 0.000 0.922 23 T N -4.882 109.717 114.554 0.075 0.000 2.945 23 T HA 0.472 4.822 4.350 0.000 0.000 0.286 23 T C 0.761 175.587 174.700 0.210 0.000 1.025 23 T CA -0.451 61.719 62.100 0.116 0.000 1.039 23 T CB 2.646 71.560 68.868 0.077 0.000 1.068 23 T HN 0.183 nan 8.240 nan 0.000 0.497 24 K N 1.037 121.520 120.400 0.139 0.000 2.103 24 K HA -0.093 4.227 4.320 0.000 0.000 0.207 24 K C 2.079 178.757 176.600 0.130 0.000 1.048 24 K CA 1.970 58.330 56.287 0.122 0.000 0.930 24 K CB -1.044 31.494 32.500 0.064 0.000 0.716 24 K HN 0.720 nan 8.250 nan 0.000 0.444 25 T N -0.483 114.135 114.554 0.106 0.000 2.708 25 T HA -0.139 4.212 4.350 0.000 0.000 0.266 25 T C 1.954 176.755 174.700 0.169 0.000 1.037 25 T CA 1.601 63.770 62.100 0.114 0.000 1.146 25 T CB -0.510 68.398 68.868 0.068 0.000 0.865 25 T HN 0.316 nan 8.240 nan 0.000 0.435 26 S N 0.655 116.456 115.700 0.169 0.000 2.368 26 S HA -0.054 4.416 4.470 0.000 0.000 0.224 26 S C 1.968 176.662 174.600 0.156 0.000 1.029 26 S CA 0.680 58.992 58.200 0.187 0.000 0.988 26 S CB -0.453 62.888 63.200 0.234 0.000 0.838 26 S HN 0.280 nan 8.310 nan 0.000 0.462 27 L N 0.887 122.187 121.223 0.129 0.000 2.017 27 L HA -0.014 4.327 4.340 0.000 0.000 0.208 27 L C 1.975 178.795 176.870 -0.082 0.000 1.073 27 L CA 2.008 56.699 54.840 -0.247 0.000 0.745 27 L CB -1.361 40.545 42.059 -0.254 0.000 0.894 27 L HN 0.503 nan 8.230 nan 0.000 0.432 28 Y N 0.229 120.494 120.300 -0.058 0.000 2.298 28 Y HA -0.295 4.255 4.550 0.000 0.000 0.287 28 Y C 2.401 178.298 175.900 -0.004 0.000 1.164 28 Y CA 1.779 59.864 58.100 -0.026 0.000 1.229 28 Y CB -0.179 38.282 38.460 0.002 0.000 0.977 28 Y HN 0.388 nan 8.280 nan 0.000 0.538 29 Q N -0.005 119.780 119.800 -0.026 0.000 2.234 29 Q HA -0.164 4.177 4.340 0.000 0.000 0.206 29 Q C 2.540 178.493 176.000 -0.078 0.000 0.980 29 Q CA 1.187 56.960 55.803 -0.051 0.000 0.869 29 Q CB -0.981 27.771 28.738 0.023 0.000 0.912 29 Q HN 0.630 nan 8.270 nan 0.000 0.436 30 A N 1.204 123.959 122.820 -0.109 0.000 1.986 30 A HA -0.253 4.067 4.320 0.000 0.000 0.220 30 A C 2.075 179.645 177.584 -0.024 0.000 1.171 30 A CA 1.558 53.570 52.037 -0.042 0.000 0.640 30 A CB -0.426 18.518 19.000 -0.093 0.000 0.811 30 A HN 0.442 nan 8.150 nan 0.000 0.451 31 Q N -0.541 119.124 119.800 -0.226 0.000 2.172 31 Q HA -0.127 4.214 4.340 0.000 0.000 0.200 31 Q C 1.887 177.784 176.000 -0.171 0.000 0.964 31 Q CA 1.437 57.086 55.803 -0.257 0.000 0.855 31 Q CB -0.147 28.301 28.738 -0.484 0.000 0.918 31 Q HN 0.698 nan 8.270 nan 0.000 0.444 32 K N 0.028 120.332 120.400 -0.161 0.000 2.116 32 K HA -0.076 4.244 4.320 0.000 0.000 0.203 32 K C 1.799 178.431 176.600 0.053 0.000 1.052 32 K CA 0.716 56.977 56.287 -0.043 0.000 0.952 32 K CB -0.152 32.342 32.500 -0.009 0.000 0.729 32 K HN 0.053 nan 8.250 nan 0.000 0.446 33 F N 2.636 122.564 119.950 -0.037 0.000 2.091 33 F HA -0.298 4.229 4.527 0.000 0.000 0.299 33 F C 2.466 178.278 175.800 0.021 0.000 1.103 33 F CA 2.039 60.050 58.000 0.018 0.000 1.228 33 F CB -0.328 38.710 39.000 0.064 0.000 0.984 33 F HN 0.028 nan 8.300 nan 0.000 0.477 34 S N 0.189 115.928 115.700 0.065 0.000 2.406 34 S HA -0.181 4.289 4.470 0.000 0.000 0.228 34 S C 2.221 176.778 174.600 -0.072 0.000 1.020 34 S CA 0.755 58.939 58.200 -0.026 0.000 0.965 34 S CB -0.755 62.469 63.200 0.040 0.000 0.798 34 S HN 0.564 nan 8.310 nan 0.000 0.488 35 R N 1.760 122.231 120.500 -0.050 0.000 2.096 35 R HA -0.124 4.216 4.340 0.000 0.000 0.240 35 R C 2.162 178.435 176.300 -0.046 0.000 1.139 35 R CA 1.637 57.714 56.100 -0.038 0.000 0.952 35 R CB -0.244 30.042 30.300 -0.023 0.000 0.854 35 R HN 0.375 nan 8.270 nan 0.000 0.436 36 K N -0.165 120.190 120.400 -0.075 0.000 1.973 36 K HA -0.130 4.190 4.320 0.000 0.000 0.212 36 K C 2.272 178.851 176.600 -0.036 0.000 1.047 36 K CA 2.148 58.411 56.287 -0.040 0.000 0.937 36 K CB -0.676 31.758 32.500 -0.110 0.000 0.721 36 K HN 0.467 nan 8.250 nan 0.000 0.440 37 T N 0.567 114.977 114.554 -0.240 0.000 2.685 37 T HA -0.177 4.174 4.350 0.000 0.000 0.268 37 T C 2.120 176.791 174.700 -0.048 0.000 1.034 37 T CA 1.438 63.413 62.100 -0.209 0.000 1.149 37 T CB -0.569 68.093 68.868 -0.342 0.000 0.860 37 T HN 0.132 nan 8.240 nan 0.000 0.449 38 I N 1.273 121.816 120.570 -0.044 0.000 2.252 38 I HA -0.112 4.058 4.170 0.000 0.000 0.245 38 I C 2.917 179.032 176.117 -0.003 0.000 1.102 38 I CA 1.582 62.879 61.300 -0.005 0.000 1.385 38 I CB -0.422 37.577 38.000 -0.002 0.000 1.064 38 I HN 0.328 nan 8.210 nan 0.000 0.414 39 E N 0.077 120.265 120.200 -0.020 0.000 2.097 39 E HA -0.274 4.076 4.350 0.000 0.000 0.196 39 E C 1.663 178.178 176.600 -0.141 0.000 1.000 39 E CA 1.537 57.888 56.400 -0.081 0.000 0.804 39 E CB -0.205 29.425 29.700 -0.116 0.000 0.740 39 E HN 0.594 nan 8.360 nan 0.000 0.454 40 H N -0.083 118.953 119.070 -0.056 0.000 2.543 40 H HA 0.131 4.687 4.556 0.000 0.000 0.269 40 H C -0.044 175.261 175.328 -0.038 0.000 1.005 40 H CA 0.342 56.361 56.048 -0.049 0.000 1.146 40 H CB 0.170 29.893 29.762 -0.064 0.000 1.353 40 H HN 0.101 nan 8.280 nan 0.000 0.595 41 Q N -0.360 119.469 119.800 0.048 0.000 2.494 41 Q HA -0.185 4.155 4.340 0.000 0.000 0.272 41 Q C -0.683 175.338 176.000 0.035 0.000 1.145 41 Q CA 0.245 56.067 55.803 0.032 0.000 0.943 41 Q CB -1.621 27.127 28.738 0.017 0.000 1.338 41 Q HN 0.557 nan 8.270 nan 0.000 0.492 42 I N 2.664 123.251 120.570 0.028 0.000 2.452 42 I HA 0.158 4.328 4.170 0.000 0.000 0.287 42 I C -1.350 174.774 176.117 0.013 0.000 1.079 42 I CA -1.634 59.670 61.300 0.008 0.000 1.387 42 I CB 0.345 38.328 38.000 -0.028 0.000 1.404 42 I HN -0.053 nan 8.210 nan 0.000 0.522 43 P HA 0.185 nan 4.420 nan 0.000 0.274 43 P C -2.227 175.085 177.300 0.020 0.000 1.237 43 P CA -1.586 61.533 63.100 0.032 0.000 0.793 43 P CB 0.253 31.973 31.700 0.033 0.000 0.977 44 P HA -0.188 nan 4.420 nan 0.000 0.216 44 P C 1.366 178.658 177.300 -0.013 0.000 1.150 44 P CA 1.585 64.683 63.100 -0.002 0.000 0.837 44 P CB -0.053 31.643 31.700 -0.007 0.000 0.786 45 E N 1.284 121.485 120.200 0.002 0.000 2.153 45 E HA -0.237 4.113 4.350 0.000 0.000 0.194 45 E C 1.939 178.538 176.600 -0.001 0.000 0.988 45 E CA 1.301 57.700 56.400 -0.001 0.000 0.811 45 E CB -0.902 28.803 29.700 0.009 0.000 0.746 45 E HN 0.377 nan 8.360 nan 0.000 0.466 46 E N 0.415 120.616 120.200 0.001 0.000 2.150 46 E HA -0.123 4.227 4.350 0.000 0.000 0.193 46 E C 2.111 178.700 176.600 -0.018 0.000 0.985 46 E CA 0.733 57.132 56.400 -0.001 0.000 0.814 46 E CB 0.069 29.770 29.700 0.002 0.000 0.752 46 E HN 0.182 nan 8.360 nan 0.000 0.466 47 I N 1.874 122.428 120.570 -0.027 0.000 2.163 47 I HA -0.299 3.872 4.170 0.000 0.000 0.243 47 I C 2.345 178.414 176.117 -0.080 0.000 1.085 47 I CA 1.067 62.331 61.300 -0.060 0.000 1.347 47 I CB -1.224 36.759 38.000 -0.028 0.000 1.044 47 I HN 0.268 nan 8.210 nan 0.000 0.408 48 I N 0.588 121.136 120.570 -0.036 0.000 2.226 48 I HA -0.215 3.956 4.170 0.000 0.000 0.245 48 I C 2.676 178.825 176.117 0.054 0.000 1.100 48 I CA 1.153 62.455 61.300 0.004 0.000 1.374 48 I CB -1.780 36.218 38.000 -0.003 0.000 1.057 48 I HN 0.148 nan 8.210 nan 0.000 0.413 49 S N 1.381 117.101 115.700 0.034 0.000 2.365 49 S HA -0.158 4.312 4.470 0.000 0.000 0.225 49 S C 2.137 176.763 174.600 0.044 0.000 1.039 49 S CA 1.464 59.693 58.200 0.048 0.000 1.033 49 S CB -0.451 62.767 63.200 0.030 0.000 0.887 49 S HN 0.381 nan 8.310 nan 0.000 0.447 50 I N 0.527 121.092 120.570 -0.007 0.000 2.208 50 I HA -0.254 3.916 4.170 0.000 0.000 0.245 50 I C 2.438 178.549 176.117 -0.010 0.000 1.097 50 I CA 1.758 63.033 61.300 -0.042 0.000 1.363 50 I CB -0.433 37.477 38.000 -0.150 0.000 1.051 50 I HN 0.342 nan 8.210 nan 0.000 0.413 51 H N 0.875 119.876 119.070 -0.116 0.000 2.353 51 H HA -0.155 4.401 4.556 0.001 0.000 0.300 51 H C 2.445 177.869 175.328 0.160 0.000 1.090 51 H CA 1.701 57.796 56.048 0.078 0.000 1.327 51 H CB 0.019 29.820 29.762 0.065 0.000 1.383 51 H HN 0.055 nan 8.280 nan 0.000 0.508 52 R N 0.652 121.295 120.500 0.238 0.000 2.096 52 R HA -0.195 4.145 4.340 0.000 0.000 0.240 52 R C 2.337 178.759 176.300 0.204 0.000 1.139 52 R CA 2.136 58.396 56.100 0.266 0.000 0.952 52 R CB -0.180 30.258 30.300 0.229 0.000 0.854 52 R HN 0.346 nan 8.270 nan 0.000 0.436 53 K N -0.167 120.301 120.400 0.115 0.000 2.025 53 K HA -0.078 4.242 4.320 0.000 0.000 0.207 53 K C 1.931 178.575 176.600 0.073 0.000 1.049 53 K CA 1.480 57.807 56.287 0.067 0.000 0.933 53 K CB 0.026 32.560 32.500 0.056 0.000 0.714 53 K HN 0.059 nan 8.250 nan 0.000 0.438 54 V N 1.661 121.627 119.914 0.086 0.000 2.358 54 V HA -0.220 3.900 4.120 0.000 0.000 0.246 54 V C 2.305 178.396 176.094 -0.004 0.000 1.047 54 V CA 1.427 63.768 62.300 0.068 0.000 1.035 54 V CB -0.415 31.485 31.823 0.128 0.000 0.658 54 V HN 0.353 nan 8.190 nan 0.000 0.452 55 L N 0.577 121.800 121.223 0.000 0.000 2.046 55 L HA -0.168 4.172 4.340 0.000 0.000 0.208 55 L C 2.426 179.476 176.870 0.299 0.000 1.077 55 L CA 2.240 57.149 54.840 0.116 0.000 0.747 55 L CB -0.636 41.465 42.059 0.071 0.000 0.896 55 L HN 0.267 nan 8.230 nan 0.000 0.432 56 K N 0.115 120.695 120.400 0.301 0.000 2.057 56 K HA -0.188 4.133 4.320 0.000 0.000 0.207 56 K C 1.885 178.501 176.600 0.026 0.000 1.049 56 K CA 1.919 58.258 56.287 0.086 0.000 0.931 56 K CB -0.243 32.100 32.500 -0.262 0.000 0.714 56 K HN 0.543 nan 8.250 nan 0.000 0.440 57 E N 0.143 120.353 120.200 0.016 0.000 2.058 57 E HA -0.187 4.163 4.350 0.000 0.000 0.194 57 E C 2.059 178.624 176.600 -0.057 0.000 0.997 57 E CA 1.586 57.989 56.400 0.005 0.000 0.801 57 E CB -0.223 29.523 29.700 0.076 0.000 0.746 57 E HN 0.274 nan 8.360 nan 0.000 0.450 58 L N -0.499 120.633 121.223 -0.151 0.000 2.141 58 L HA -0.114 4.226 4.340 0.000 0.000 0.209 58 L C 0.447 176.902 176.870 -0.690 0.000 1.094 58 L CA 0.803 55.363 54.840 -0.467 0.000 0.763 58 L CB 0.111 41.794 42.059 -0.627 0.000 0.908 58 L HN 0.147 nan 8.230 nan 0.000 0.437 59 Y N -1.403 118.919 120.300 0.037 0.000 2.535 59 Y HA 0.251 4.801 4.550 0.001 0.000 0.351 59 Y C -1.752 174.213 175.900 0.109 0.000 1.050 59 Y CA -2.163 55.975 58.100 0.063 0.000 1.168 59 Y CB 0.183 38.680 38.460 0.063 0.000 1.116 59 Y HN -0.085 nan 8.280 nan 0.000 0.654 60 P HA -0.093 nan 4.420 nan 0.000 0.226 60 P C 1.062 178.422 177.300 0.100 0.000 1.153 60 P CA 1.165 64.311 63.100 0.076 0.000 0.777 60 P CB 0.388 32.095 31.700 0.011 0.000 0.794 61 S N -1.440 114.339 115.700 0.131 0.000 2.614 61 S HA 0.174 4.645 4.470 0.000 0.000 0.230 61 S C 0.645 175.329 174.600 0.140 0.000 0.952 61 S CA -0.578 57.687 58.200 0.110 0.000 0.949 61 S CB -1.127 62.120 63.200 0.077 0.000 0.786 61 S HN -0.026 nan 8.310 nan 0.000 0.478 62 L N 1.978 123.336 121.223 0.224 0.000 2.467 62 L HA 0.324 4.665 4.340 0.000 0.000 0.270 62 L C -2.102 174.884 176.870 0.193 0.000 1.205 62 L CA -1.860 53.092 54.840 0.186 0.000 0.828 62 L CB -0.175 41.986 42.059 0.169 0.000 1.101 62 L HN 0.113 nan 8.230 nan 0.000 0.479 63 P HA 0.036 nan 4.420 nan 0.000 0.271 63 P C 0.107 177.470 177.300 0.105 0.000 1.218 63 P CA -0.281 62.861 63.100 0.070 0.000 0.780 63 P CB 0.713 32.423 31.700 0.017 0.000 0.901 64 E N 1.285 121.543 120.200 0.096 0.000 2.204 64 E HA -0.201 4.149 4.350 0.000 0.000 0.195 64 E C 0.928 177.467 176.600 -0.102 0.000 0.990 64 E CA 1.461 57.892 56.400 0.051 0.000 0.821 64 E CB -0.552 29.099 29.700 -0.082 0.000 0.750 64 E HN 0.335 nan 8.360 nan 0.000 0.477 65 D N -0.952 119.439 120.400 -0.013 0.000 2.218 65 D HA -0.114 4.526 4.640 0.000 0.000 0.204 65 D C 1.789 178.069 176.300 -0.033 0.000 0.976 65 D CA 0.745 54.773 54.000 0.047 0.000 0.853 65 D CB -0.018 40.819 40.800 0.062 0.000 0.939 65 D HN 0.107 nan 8.370 nan 0.000 0.481 66 V N 0.432 120.242 119.914 -0.173 0.000 2.332 66 V HA -0.249 3.871 4.120 0.000 0.000 0.248 66 V C 1.992 177.866 176.094 -0.365 0.000 1.055 66 V CA 1.396 63.490 62.300 -0.343 0.000 1.038 66 V CB -0.575 30.890 31.823 -0.598 0.000 0.651 66 V HN 0.117 nan 8.190 nan 0.000 0.450 67 F N -0.800 119.128 119.950 -0.037 0.000 2.163 67 F HA -0.050 4.478 4.527 0.000 0.000 0.297 67 F C 2.550 178.370 175.800 0.033 0.000 1.094 67 F CA 1.307 59.292 58.000 -0.025 0.000 1.290 67 F CB -0.997 37.958 39.000 -0.076 0.000 1.017 67 F HN 0.180 nan 8.300 nan 0.000 0.483 68 H N 0.096 119.280 119.070 0.190 0.000 2.353 68 H HA -0.167 4.389 4.556 0.000 0.000 0.298 68 H C 2.566 177.963 175.328 0.114 0.000 1.103 68 H CA 1.613 57.740 56.048 0.131 0.000 1.293 68 H CB -1.028 28.787 29.762 0.088 0.000 1.372 68 H HN 0.304 nan 8.280 nan 0.000 0.501 69 S N 0.670 116.483 115.700 0.189 0.000 2.370 69 S HA -0.133 4.337 4.470 0.000 0.000 0.226 69 S C 2.291 176.987 174.600 0.161 0.000 1.033 69 S CA 1.250 59.527 58.200 0.128 0.000 1.011 69 S CB -0.704 62.519 63.200 0.038 0.000 0.852 69 S HN 0.365 nan 8.310 nan 0.000 0.457 70 L N 1.100 122.404 121.223 0.134 0.000 2.141 70 L HA -0.054 4.287 4.340 0.000 0.000 0.209 70 L C 2.393 179.356 176.870 0.156 0.000 1.094 70 L CA 1.308 56.228 54.840 0.134 0.000 0.763 70 L CB -0.672 41.477 42.059 0.150 0.000 0.908 70 L HN 0.288 nan 8.230 nan 0.000 0.437 71 D N -0.159 120.360 120.400 0.197 0.000 2.144 71 D HA -0.201 4.440 4.640 0.000 0.000 0.200 71 D C 1.925 178.330 176.300 0.174 0.000 0.978 71 D CA 1.162 55.270 54.000 0.179 0.000 0.833 71 D CB -0.130 40.798 40.800 0.213 0.000 0.961 71 D HN 0.178 nan 8.370 nan 0.000 0.470 72 F N 1.027 121.017 119.950 0.067 0.000 2.134 72 F HA -0.129 4.398 4.527 0.000 0.000 0.299 72 F C 2.091 177.912 175.800 0.035 0.000 1.097 72 F CA 0.679 58.706 58.000 0.045 0.000 1.264 72 F CB -0.217 38.806 39.000 0.037 0.000 1.001 72 F HN -0.102 nan 8.300 nan 0.000 0.479 73 L N 0.378 121.681 121.223 0.134 0.000 2.056 73 L HA -0.151 4.189 4.340 0.000 0.000 0.207 73 L C 2.181 179.030 176.870 -0.036 0.000 1.078 73 L CA 1.666 56.524 54.840 0.031 0.000 0.749 73 L CB -0.852 41.240 42.059 0.054 0.000 0.901 73 L HN 0.206 nan 8.230 nan 0.000 0.433 74 I N -0.343 120.225 120.570 -0.002 0.000 2.113 74 I HA -0.367 3.803 4.170 0.000 0.000 0.242 74 I C 2.524 178.614 176.117 -0.045 0.000 1.064 74 I CA 1.812 63.106 61.300 -0.010 0.000 1.320 74 I CB -0.352 37.664 38.000 0.026 0.000 1.028 74 I HN 0.346 nan 8.210 nan 0.000 0.406 75 E N 0.612 120.757 120.200 -0.092 0.000 2.077 75 E HA -0.171 4.180 4.350 0.000 0.000 0.193 75 E C 2.126 178.633 176.600 -0.156 0.000 0.989 75 E CA 1.314 57.630 56.400 -0.139 0.000 0.800 75 E CB -0.128 29.444 29.700 -0.213 0.000 0.746 75 E HN 0.274 nan 8.360 nan 0.000 0.452 76 V N 0.482 120.266 119.914 -0.217 0.000 2.282 76 V HA -0.310 3.810 4.120 0.000 0.000 0.249 76 V C 2.339 178.462 176.094 0.049 0.000 1.057 76 V CA 1.873 64.109 62.300 -0.107 0.000 1.032 76 V CB -0.478 31.276 31.823 -0.115 0.000 0.645 76 V HN 0.401 nan 8.190 nan 0.000 0.447 77 M N -1.062 118.537 119.600 -0.001 0.000 2.296 77 M HA -0.052 4.428 4.480 0.000 0.000 0.265 77 M C 2.113 178.473 176.300 0.101 0.000 1.064 77 M CA 1.521 56.836 55.300 0.025 0.000 1.109 77 M CB -0.974 31.593 32.600 -0.055 0.000 1.396 77 M HN 0.326 nan 8.290 nan 0.000 0.430 78 I N -0.349 120.253 120.570 0.052 0.000 2.163 78 I HA -0.245 3.925 4.170 0.000 0.000 0.243 78 I C 2.503 178.662 176.117 0.069 0.000 1.085 78 I CA 1.542 62.870 61.300 0.046 0.000 1.347 78 I CB -1.117 36.890 38.000 0.011 0.000 1.044 78 I HN 0.318 nan 8.210 nan 0.000 0.408 79 G N -0.142 108.700 108.800 0.069 0.000 2.442 79 G HA2 -0.279 3.681 3.960 0.000 0.000 0.219 79 G HA3 -0.279 3.681 3.960 0.000 0.000 0.219 79 G C 1.482 176.393 174.900 0.017 0.000 1.141 79 G CA 0.760 45.874 45.100 0.023 0.000 0.763 79 G HN 0.287 nan 8.290 nan 0.000 0.554 80 Y N 1.042 121.340 120.300 -0.003 0.000 2.163 80 Y HA 0.005 4.556 4.550 0.000 0.000 0.288 80 Y C 3.056 178.985 175.900 0.049 0.000 1.136 80 Y CA 1.067 59.174 58.100 0.012 0.000 1.147 80 Y CB -0.673 37.780 38.460 -0.012 0.000 0.987 80 Y HN 0.194 nan 8.280 nan 0.000 0.509 81 G N -0.587 108.332 108.800 0.197 0.000 2.421 81 G HA2 -0.254 3.707 3.960 0.000 0.000 0.216 81 G HA3 -0.254 3.707 3.960 0.000 0.000 0.216 81 G C 1.678 176.642 174.900 0.106 0.000 1.171 81 G CA 1.101 46.286 45.100 0.143 0.000 0.775 81 G HN 0.295 nan 8.290 nan 0.000 0.543 82 M N 0.630 120.271 119.600 0.069 0.000 2.175 82 M HA 0.043 4.523 4.480 0.000 0.000 0.264 82 M C 3.010 179.323 176.300 0.022 0.000 1.063 82 M CA 1.253 56.572 55.300 0.032 0.000 1.119 82 M CB -0.126 32.482 32.600 0.014 0.000 1.377 82 M HN 0.332 nan 8.290 nan 0.000 0.415 83 A N -1.130 121.703 122.820 0.023 0.000 1.968 83 A HA -0.185 4.135 4.320 0.000 0.000 0.217 83 A C 1.780 179.408 177.584 0.073 0.000 1.169 83 A CA 1.192 53.234 52.037 0.010 0.000 0.638 83 A CB -0.626 18.340 19.000 -0.058 0.000 0.812 83 A HN 0.595 nan 8.150 nan 0.000 0.446 84 Y N 0.386 120.674 120.300 -0.020 0.000 2.458 84 Y HA 0.298 4.848 4.550 0.000 0.000 0.256 84 Y C 0.522 176.421 175.900 -0.001 0.000 1.159 84 Y CA -0.367 57.730 58.100 -0.005 0.000 1.261 84 Y CB -0.234 38.236 38.460 0.018 0.000 1.119 84 Y HN 0.426 nan 8.280 nan 0.000 0.524 85 Q N 0.000 119.765 119.800 -0.058 0.000 0.000 85 Q HA 0.000 4.340 4.340 0.000 0.000 0.000 85 Q CA 0.000 55.771 55.803 -0.054 0.000 0.000 85 Q CB 0.000 28.691 28.738 -0.079 0.000 0.000 85 Q HN 0.000 nan 8.270 nan 0.000 0.000