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 1mbu_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLNQELELSL NMAFARAREH RHEFMTVEHL LLALLSNPSA REALEACSVD DATA SEQUENCE LVALRQELEA FIEQTTPVLP ASEEERDTQP TLSFQRVLQR AVFHVQSSGR DATA SEQUENCE NEVTGANVLV AIFSEQESQA AYLLRKHEVS RLDVVNFISH GT 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 L N 2.575 123.803 121.223 0.008 0.000 2.331 2 L HA 0.362 4.702 4.340 0.000 0.000 0.278 2 L C 0.336 177.214 176.870 0.013 0.000 1.106 2 L CA -0.595 54.253 54.840 0.013 0.000 0.824 2 L CB 0.581 42.650 42.059 0.017 0.000 1.142 2 L HN 0.780 nan 8.230 nan 0.000 0.443 3 N N 2.110 120.820 118.700 0.015 0.000 2.454 3 N HA -0.066 4.674 4.740 0.000 0.000 0.254 3 N C 1.098 176.620 175.510 0.020 0.000 1.228 3 N CA 0.110 53.170 53.050 0.016 0.000 0.900 3 N CB 0.840 39.339 38.487 0.019 0.000 1.089 3 N HN 0.642 nan 8.380 nan 0.000 0.449 4 Q N 1.323 121.134 119.800 0.018 0.000 2.197 4 Q HA -0.240 4.100 4.340 0.000 0.000 0.207 4 Q C 0.678 176.693 176.000 0.025 0.000 0.984 4 Q CA 1.641 57.456 55.803 0.021 0.000 0.869 4 Q CB -0.183 28.566 28.738 0.018 0.000 0.906 4 Q HN 0.642 nan 8.270 nan 0.000 0.426 5 E N 0.862 121.077 120.200 0.026 0.000 2.106 5 E HA -0.115 4.235 4.350 0.000 0.000 0.192 5 E C 1.716 178.337 176.600 0.034 0.000 0.984 5 E CA 0.903 57.321 56.400 0.029 0.000 0.806 5 E CB -0.105 29.613 29.700 0.029 0.000 0.750 5 E HN 0.331 nan 8.360 nan 0.000 0.458 6 L N 1.039 122.282 121.223 0.033 0.000 2.072 6 L HA -0.089 4.251 4.340 0.000 0.000 0.205 6 L C 2.094 178.990 176.870 0.043 0.000 1.079 6 L CA 1.885 56.747 54.840 0.037 0.000 0.752 6 L CB -0.441 41.635 42.059 0.030 0.000 0.906 6 L HN 0.123 nan 8.230 nan 0.000 0.436 7 E N -0.575 119.648 120.200 0.038 0.000 2.118 7 E HA -0.259 4.091 4.350 0.000 0.000 0.195 7 E C 2.166 178.795 176.600 0.049 0.000 0.992 7 E CA 1.658 58.082 56.400 0.040 0.000 0.804 7 E CB -0.264 29.455 29.700 0.031 0.000 0.741 7 E HN 0.512 nan 8.360 nan 0.000 0.458 8 L N 0.310 121.560 121.223 0.045 0.000 2.109 8 L HA -0.016 4.325 4.340 0.000 0.000 0.207 8 L C 2.057 178.965 176.870 0.062 0.000 1.086 8 L CA 1.909 56.778 54.840 0.050 0.000 0.760 8 L CB -0.771 41.311 42.059 0.039 0.000 0.910 8 L HN -0.062 nan 8.230 nan 0.000 0.437 9 S N 0.182 115.919 115.700 0.062 0.000 2.399 9 S HA -0.052 4.418 4.470 0.000 0.000 0.231 9 S C 1.959 176.624 174.600 0.108 0.000 1.022 9 S CA 1.645 59.890 58.200 0.076 0.000 0.983 9 S CB -0.505 62.735 63.200 0.066 0.000 0.803 9 S HN 0.518 nan 8.310 nan 0.000 0.480 10 L N 1.532 122.821 121.223 0.110 0.000 2.027 10 L HA -0.104 4.236 4.340 0.000 0.000 0.206 10 L C 2.248 179.204 176.870 0.143 0.000 1.074 10 L CA 0.921 55.849 54.840 0.148 0.000 0.745 10 L CB -0.755 41.381 42.059 0.129 0.000 0.898 10 L HN 0.231 nan 8.230 nan 0.000 0.433 11 N N 0.066 118.837 118.700 0.118 0.000 2.104 11 N HA -0.239 4.501 4.740 0.000 0.000 0.190 11 N C 1.791 177.397 175.510 0.160 0.000 1.024 11 N CA 1.510 54.650 53.050 0.149 0.000 0.853 11 N CB -0.295 38.255 38.487 0.106 0.000 1.008 11 N HN 0.223 nan 8.380 nan 0.000 0.424 12 M N 0.921 120.593 119.600 0.120 0.000 2.086 12 M HA -0.061 4.419 4.480 0.000 0.000 0.261 12 M C 1.882 178.258 176.300 0.127 0.000 1.067 12 M CA 1.451 56.810 55.300 0.099 0.000 1.116 12 M CB -0.327 32.320 32.600 0.079 0.000 1.348 12 M HN 0.164 nan 8.290 nan 0.000 0.407 13 A N -0.531 122.393 122.820 0.174 0.000 1.902 13 A HA -0.177 4.143 4.320 0.000 0.000 0.217 13 A C 2.067 179.790 177.584 0.232 0.000 1.181 13 A CA 1.721 53.890 52.037 0.221 0.000 0.623 13 A CB -1.281 17.882 19.000 0.271 0.000 0.818 13 A HN 0.605 nan 8.150 nan 0.000 0.443 14 F N 0.829 120.776 119.950 -0.004 0.000 2.102 14 F HA -0.061 4.466 4.527 -0.000 0.000 0.298 14 F C 2.660 178.422 175.800 -0.063 0.000 1.105 14 F CA 0.707 58.665 58.000 -0.070 0.000 1.239 14 F CB -0.856 38.104 39.000 -0.067 0.000 0.991 14 F HN 0.260 nan 8.300 nan 0.000 0.474 15 A N 0.251 123.091 122.820 0.033 0.000 1.908 15 A HA -0.234 4.086 4.320 0.000 0.000 0.218 15 A C 2.377 179.871 177.584 -0.149 0.000 1.181 15 A CA 1.972 53.950 52.037 -0.099 0.000 0.627 15 A CB -0.711 18.274 19.000 -0.026 0.000 0.818 15 A HN 0.438 nan 8.150 nan 0.000 0.445 16 R N -0.815 119.634 120.500 -0.084 0.000 2.148 16 R HA 0.072 4.412 4.340 0.000 0.000 0.223 16 R C 2.439 178.603 176.300 -0.227 0.000 1.088 16 R CA 0.874 56.875 56.100 -0.166 0.000 0.985 16 R CB -0.361 29.899 30.300 -0.068 0.000 0.880 16 R HN 0.523 nan 8.270 nan 0.000 0.451 17 A N 1.300 124.081 122.820 -0.064 0.000 1.877 17 A HA -0.180 4.140 4.320 0.000 0.000 0.216 17 A C 2.054 179.488 177.584 -0.251 0.000 1.186 17 A CA 1.247 53.261 52.037 -0.039 0.000 0.620 17 A CB -0.325 18.595 19.000 -0.133 0.000 0.822 17 A HN 0.183 nan 8.150 nan 0.000 0.443 18 R N -0.614 119.694 120.500 -0.321 0.000 2.096 18 R HA -0.096 4.244 4.340 0.000 0.000 0.235 18 R C 2.112 178.254 176.300 -0.263 0.000 1.127 18 R CA 1.254 57.160 56.100 -0.324 0.000 0.968 18 R CB -0.217 29.841 30.300 -0.403 0.000 0.861 18 R HN 0.467 nan 8.270 nan 0.000 0.440 19 E N 0.122 120.146 120.200 -0.293 0.000 2.160 19 E HA -0.175 4.175 4.350 0.000 0.000 0.195 19 E C 1.085 177.585 176.600 -0.167 0.000 0.991 19 E CA 1.381 57.637 56.400 -0.239 0.000 0.810 19 E CB -0.060 29.467 29.700 -0.289 0.000 0.742 19 E HN 0.630 nan 8.360 nan 0.000 0.466 20 H N -0.452 118.441 119.070 -0.294 0.000 2.517 20 H HA 0.241 4.797 4.556 0.000 0.000 0.282 20 H C 0.099 175.228 175.328 -0.331 0.000 1.023 20 H CA -0.403 55.414 56.048 -0.386 0.000 1.169 20 H CB 0.436 29.750 29.762 -0.747 0.000 1.454 20 H HN -0.078 nan 8.280 nan 0.000 0.556 21 R N 0.423 120.838 120.500 -0.142 0.000 3.770 21 R HA -0.197 4.143 4.340 0.000 0.000 0.305 21 R C -0.966 175.328 176.300 -0.011 0.000 1.184 21 R CA 0.403 56.452 56.100 -0.085 0.000 0.823 21 R CB -2.954 27.322 30.300 -0.041 0.000 1.285 21 R HN 0.671 nan 8.270 nan 0.000 0.499 22 H N 0.396 119.460 119.070 -0.010 0.000 2.928 22 H HA 0.015 4.571 4.556 0.000 0.000 0.338 22 H C 1.469 176.714 175.328 -0.140 0.000 1.047 22 H CA 0.107 56.149 56.048 -0.009 0.000 1.435 22 H CB 0.905 30.714 29.762 0.079 0.000 1.428 22 H HN 0.200 nan 8.280 nan 0.000 0.590 23 E N 2.802 122.965 120.200 -0.062 0.000 2.216 23 E HA -0.051 4.299 4.350 0.000 0.000 0.192 23 E C -0.573 175.569 176.600 -0.764 0.000 0.988 23 E CA 0.636 56.763 56.400 -0.455 0.000 0.834 23 E CB 0.417 29.755 29.700 -0.603 0.000 0.772 23 E HN 0.335 nan 8.360 nan 0.000 0.479 24 F N -0.217 119.730 119.950 -0.006 0.000 2.563 24 F HA 0.327 4.855 4.527 0.000 0.000 0.316 24 F C -0.083 175.596 175.800 -0.201 0.000 1.076 24 F CA -1.258 56.706 58.000 -0.060 0.000 0.921 24 F CB 1.574 40.559 39.000 -0.024 0.000 1.209 24 F HN -0.184 nan 8.300 nan 0.000 0.462 25 M N 3.069 122.637 119.600 -0.053 0.000 2.055 25 M HA 0.430 4.910 4.480 0.000 0.000 0.346 25 M C -0.292 175.935 176.300 -0.122 0.000 1.074 25 M CA -0.110 54.987 55.300 -0.339 0.000 1.009 25 M CB 0.561 32.989 32.600 -0.286 0.000 1.423 25 M HN 0.655 nan 8.290 nan 0.000 0.410 26 T N 0.893 115.512 114.554 0.107 0.000 2.862 26 T HA 0.425 4.776 4.350 0.000 0.000 0.276 26 T C 0.954 175.927 174.700 0.456 0.000 0.974 26 T CA -0.837 61.477 62.100 0.356 0.000 0.966 26 T CB 0.902 70.035 68.868 0.441 0.000 1.072 26 T HN 0.441 nan 8.240 nan 0.000 0.538 27 V N 1.222 121.348 119.914 0.353 0.000 2.759 27 V HA -0.055 4.065 4.120 0.000 0.000 0.256 27 V C 2.486 178.696 176.094 0.193 0.000 1.080 27 V CA 1.743 64.194 62.300 0.253 0.000 1.101 27 V CB -1.128 30.758 31.823 0.105 0.000 0.698 27 V HN 0.818 nan 8.190 nan 0.000 0.477 28 E N -0.672 119.658 120.200 0.217 0.000 2.112 28 E HA -0.103 4.247 4.350 0.000 0.000 0.190 28 E C 2.087 178.776 176.600 0.148 0.000 0.979 28 E CA 0.909 57.387 56.400 0.129 0.000 0.814 28 E CB -0.379 29.405 29.700 0.141 0.000 0.762 28 E HN 0.698 nan 8.360 nan 0.000 0.460 29 H N -0.130 119.053 119.070 0.187 0.000 2.352 29 H HA -0.101 4.455 4.556 0.000 0.000 0.299 29 H C 1.845 177.279 175.328 0.177 0.000 1.097 29 H CA 1.383 57.542 56.048 0.183 0.000 1.311 29 H CB -0.227 29.654 29.762 0.197 0.000 1.377 29 H HN 0.075 nan 8.280 nan 0.000 0.504 30 L N 0.081 121.520 121.223 0.360 0.000 1.994 30 L HA -0.115 4.226 4.340 0.000 0.000 0.208 30 L C 2.131 179.079 176.870 0.130 0.000 1.071 30 L CA 1.375 56.381 54.840 0.276 0.000 0.745 30 L CB -0.858 41.362 42.059 0.270 0.000 0.892 30 L HN 0.274 nan 8.230 nan 0.000 0.431 31 L N -0.883 120.385 121.223 0.076 0.000 2.079 31 L HA -0.173 4.167 4.340 0.000 0.000 0.210 31 L C 2.336 179.214 176.870 0.013 0.000 1.081 31 L CA 1.813 56.656 54.840 0.005 0.000 0.752 31 L CB -0.957 41.075 42.059 -0.045 0.000 0.896 31 L HN 0.424 nan 8.230 nan 0.000 0.433 32 L N -0.067 121.179 121.223 0.038 0.000 1.989 32 L HA -0.141 4.199 4.340 0.000 0.000 0.211 32 L C 2.519 179.416 176.870 0.045 0.000 1.071 32 L CA 2.242 57.101 54.840 0.031 0.000 0.749 32 L CB -1.171 40.912 42.059 0.039 0.000 0.890 32 L HN 0.290 nan 8.230 nan 0.000 0.431 33 A N -0.811 122.057 122.820 0.080 0.000 1.933 33 A HA -0.145 4.175 4.320 0.000 0.000 0.218 33 A C 2.230 179.845 177.584 0.052 0.000 1.175 33 A CA 1.749 53.833 52.037 0.078 0.000 0.628 33 A CB -0.899 18.172 19.000 0.118 0.000 0.814 33 A HN 0.514 nan 8.150 nan 0.000 0.444 34 L N -0.258 120.990 121.223 0.042 0.000 2.353 34 L HA -0.122 4.218 4.340 0.000 0.000 0.220 34 L C 2.119 178.990 176.870 0.002 0.000 1.133 34 L CA 0.416 55.268 54.840 0.021 0.000 0.798 34 L CB -0.496 41.568 42.059 0.008 0.000 0.922 34 L HN 0.400 nan 8.230 nan 0.000 0.445 35 L N -0.403 120.816 121.223 -0.006 0.000 2.265 35 L HA -0.153 4.188 4.340 0.000 0.000 0.215 35 L C 2.073 178.936 176.870 -0.012 0.000 1.117 35 L CA 1.461 56.287 54.840 -0.023 0.000 0.782 35 L CB -0.464 41.578 42.059 -0.030 0.000 0.914 35 L HN 0.415 nan 8.230 nan 0.000 0.441 36 S N -2.508 113.194 115.700 0.004 0.000 2.593 36 S HA 0.050 4.520 4.470 0.000 0.000 0.236 36 S C 0.492 175.101 174.600 0.015 0.000 0.991 36 S CA -0.637 57.568 58.200 0.008 0.000 0.963 36 S CB -0.325 62.883 63.200 0.014 0.000 0.865 36 S HN 0.348 nan 8.310 nan 0.000 0.488 37 N N 2.492 121.202 118.700 0.017 0.000 2.422 37 N HA 0.225 4.965 4.740 0.000 0.000 0.264 37 N C -2.124 173.398 175.510 0.021 0.000 1.063 37 N CA -1.560 51.504 53.050 0.024 0.000 0.959 37 N CB 1.572 40.076 38.487 0.028 0.000 1.087 37 N HN -0.081 nan 8.380 nan 0.000 0.483 38 P HA -0.233 nan 4.420 nan 0.000 0.216 38 P C 1.608 178.933 177.300 0.043 0.000 1.167 38 P CA 1.808 64.926 63.100 0.030 0.000 0.914 38 P CB 0.109 31.830 31.700 0.035 0.000 0.793 39 S N -0.692 115.041 115.700 0.056 0.000 2.370 39 S HA -0.186 4.284 4.470 0.000 0.000 0.226 39 S C 2.065 176.710 174.600 0.076 0.000 1.033 39 S CA 1.598 59.850 58.200 0.086 0.000 1.011 39 S CB -1.362 61.887 63.200 0.082 0.000 0.852 39 S HN 0.130 nan 8.310 nan 0.000 0.457 40 A N 1.929 124.773 122.820 0.040 0.000 1.929 40 A HA 0.100 4.420 4.320 0.000 0.000 0.216 40 A C 2.326 179.889 177.584 -0.034 0.000 1.176 40 A CA 1.208 53.254 52.037 0.015 0.000 0.628 40 A CB -0.752 18.254 19.000 0.011 0.000 0.816 40 A HN 0.639 nan 8.150 nan 0.000 0.444 41 R N -0.249 120.233 120.500 -0.030 0.000 2.073 41 R HA -0.163 4.177 4.340 0.000 0.000 0.234 41 R C 1.826 178.061 176.300 -0.108 0.000 1.134 41 R CA 1.695 57.761 56.100 -0.057 0.000 0.952 41 R CB -0.238 30.044 30.300 -0.030 0.000 0.850 41 R HN 0.401 nan 8.270 nan 0.000 0.433 42 E N 0.622 120.772 120.200 -0.084 0.000 2.070 42 E HA -0.205 4.145 4.350 0.000 0.000 0.197 42 E C 1.892 178.157 176.600 -0.558 0.000 1.004 42 E CA 1.542 57.849 56.400 -0.156 0.000 0.805 42 E CB -0.478 29.267 29.700 0.076 0.000 0.744 42 E HN 0.497 nan 8.360 nan 0.000 0.451 43 A N 1.018 123.493 122.820 -0.576 0.000 1.902 43 A HA -0.140 4.181 4.320 0.000 0.000 0.217 43 A C 2.432 179.720 177.584 -0.494 0.000 1.181 43 A CA 1.234 52.756 52.037 -0.858 0.000 0.623 43 A CB -0.703 18.154 19.000 -0.237 0.000 0.818 43 A HN 0.203 nan 8.150 nan 0.000 0.443 44 L N -0.963 120.100 121.223 -0.266 0.000 2.093 44 L HA -0.181 4.159 4.340 0.000 0.000 0.208 44 L C 2.585 179.349 176.870 -0.176 0.000 1.085 44 L CA 1.503 56.241 54.840 -0.169 0.000 0.755 44 L CB -0.541 41.447 42.059 -0.118 0.000 0.904 44 L HN 0.477 nan 8.230 nan 0.000 0.435 45 E N 0.227 120.309 120.200 -0.198 0.000 2.072 45 E HA -0.195 4.155 4.350 0.000 0.000 0.191 45 E C 2.279 178.781 176.600 -0.163 0.000 0.985 45 E CA 1.093 57.404 56.400 -0.147 0.000 0.801 45 E CB -0.173 29.456 29.700 -0.118 0.000 0.750 45 E HN 0.471 nan 8.360 nan 0.000 0.452 46 A N 0.320 122.964 122.820 -0.294 0.000 2.076 46 A HA -0.175 4.145 4.320 0.000 0.000 0.220 46 A C 2.000 179.509 177.584 -0.126 0.000 1.160 46 A CA 0.938 52.839 52.037 -0.227 0.000 0.653 46 A CB -0.439 18.285 19.000 -0.460 0.000 0.801 46 A HN 0.354 nan 8.150 nan 0.000 0.455 47 C N -0.252 118.964 119.300 -0.139 0.000 2.754 47 C HA 0.355 4.815 4.460 0.000 0.000 0.276 47 C C 1.187 176.155 174.990 -0.037 0.000 1.264 47 C CA 0.300 59.280 59.018 -0.063 0.000 1.700 47 C CB -1.578 26.132 27.740 -0.050 0.000 1.885 47 C HN 0.622 nan 8.230 nan 0.000 0.607 48 S N 0.074 115.746 115.700 -0.046 0.000 3.682 48 S HA -0.135 4.335 4.470 0.000 0.000 0.354 48 S C 0.053 174.644 174.600 -0.015 0.000 1.034 48 S CA 0.155 58.340 58.200 -0.025 0.000 1.084 48 S CB -1.549 61.647 63.200 -0.007 0.000 0.903 48 S HN 0.507 nan 8.310 nan 0.000 0.470 49 V N 1.976 121.868 119.914 -0.038 0.000 2.583 49 V HA 0.211 4.331 4.120 0.000 0.000 0.287 49 V C 0.768 176.831 176.094 -0.052 0.000 1.051 49 V CA -0.447 61.828 62.300 -0.041 0.000 1.010 49 V CB 1.476 33.237 31.823 -0.103 0.000 0.988 49 V HN 0.467 nan 8.190 nan 0.000 0.478 50 D N 4.487 124.874 120.400 -0.021 0.000 2.416 50 D HA 0.099 4.740 4.640 0.000 0.000 0.240 50 D C 1.090 177.330 176.300 -0.099 0.000 1.250 50 D CA 0.155 54.142 54.000 -0.020 0.000 0.967 50 D CB 0.573 41.406 40.800 0.054 0.000 1.059 50 D HN 0.486 nan 8.370 nan 0.000 0.512 51 L N 2.844 124.012 121.223 -0.092 0.000 2.191 51 L HA -0.155 4.185 4.340 0.000 0.000 0.212 51 L C 2.255 179.081 176.870 -0.075 0.000 1.103 51 L CA 0.397 55.174 54.840 -0.105 0.000 0.769 51 L CB -0.127 41.887 42.059 -0.075 0.000 0.908 51 L HN 0.300 nan 8.230 nan 0.000 0.438 52 V N 0.002 119.892 119.914 -0.041 0.000 2.379 52 V HA -0.213 3.907 4.120 0.000 0.000 0.245 52 V C 2.765 178.853 176.094 -0.010 0.000 1.044 52 V CA 1.691 63.980 62.300 -0.018 0.000 1.036 52 V CB -0.738 31.083 31.823 -0.003 0.000 0.664 52 V HN 0.457 nan 8.190 nan 0.000 0.453 53 A N -0.019 122.802 122.820 0.002 0.000 1.877 53 A HA -0.196 4.124 4.320 0.000 0.000 0.216 53 A C 2.166 179.761 177.584 0.018 0.000 1.186 53 A CA 2.060 54.125 52.037 0.046 0.000 0.620 53 A CB -0.632 18.449 19.000 0.135 0.000 0.822 53 A HN 0.423 nan 8.150 nan 0.000 0.443 54 L N 0.093 121.239 121.223 -0.129 0.000 2.046 54 L HA -0.141 4.199 4.340 0.000 0.000 0.208 54 L C 2.471 179.295 176.870 -0.076 0.000 1.077 54 L CA 2.428 57.145 54.840 -0.205 0.000 0.747 54 L CB -0.735 41.063 42.059 -0.435 0.000 0.896 54 L HN 0.514 nan 8.230 nan 0.000 0.432 55 R N -0.888 119.576 120.500 -0.060 0.000 2.083 55 R HA -0.211 4.130 4.340 0.000 0.000 0.237 55 R C 2.213 178.520 176.300 0.011 0.000 1.137 55 R CA 2.050 58.138 56.100 -0.020 0.000 0.951 55 R CB -0.246 30.046 30.300 -0.013 0.000 0.851 55 R HN 0.572 nan 8.270 nan 0.000 0.434 56 Q N 0.053 119.865 119.800 0.020 0.000 2.079 56 Q HA -0.172 4.168 4.340 0.000 0.000 0.200 56 Q C 2.001 178.036 176.000 0.060 0.000 0.974 56 Q CA 1.867 57.693 55.803 0.040 0.000 0.840 56 Q CB -0.021 28.741 28.738 0.039 0.000 0.898 56 Q HN 0.520 nan 8.270 nan 0.000 0.430 57 E N 0.673 120.914 120.200 0.068 0.000 2.118 57 E HA -0.184 4.166 4.350 0.000 0.000 0.195 57 E C 1.997 178.661 176.600 0.106 0.000 0.992 57 E CA 0.887 57.344 56.400 0.095 0.000 0.804 57 E CB -0.067 29.699 29.700 0.111 0.000 0.741 57 E HN 0.289 nan 8.360 nan 0.000 0.458 58 L N 0.673 121.936 121.223 0.067 0.000 2.027 58 L HA -0.172 4.168 4.340 0.000 0.000 0.206 58 L C 2.379 179.314 176.870 0.109 0.000 1.074 58 L CA 1.193 56.078 54.840 0.074 0.000 0.745 58 L CB -0.219 41.851 42.059 0.018 0.000 0.898 58 L HN 0.096 nan 8.230 nan 0.000 0.433 59 E N -0.041 120.203 120.200 0.074 0.000 2.058 59 E HA -0.248 4.102 4.350 0.000 0.000 0.194 59 E C 2.271 178.918 176.600 0.079 0.000 0.997 59 E CA 1.256 57.697 56.400 0.070 0.000 0.801 59 E CB -0.167 29.570 29.700 0.062 0.000 0.746 59 E HN 0.495 nan 8.360 nan 0.000 0.450 60 A N 0.755 123.629 122.820 0.090 0.000 1.877 60 A HA -0.205 4.115 4.320 0.000 0.000 0.216 60 A C 2.007 179.650 177.584 0.098 0.000 1.186 60 A CA 1.298 53.384 52.037 0.081 0.000 0.620 60 A CB -0.781 18.272 19.000 0.087 0.000 0.822 60 A HN 0.386 nan 8.150 nan 0.000 0.443 61 F N 0.521 120.475 119.950 0.006 0.000 2.134 61 F HA -0.125 4.403 4.527 0.000 0.000 0.299 61 F C 1.946 177.732 175.800 -0.024 0.000 1.097 61 F CA 1.663 59.664 58.000 0.001 0.000 1.264 61 F CB -0.193 38.818 39.000 0.018 0.000 1.001 61 F HN 0.175 nan 8.300 nan 0.000 0.479 62 I N 0.252 120.876 120.570 0.091 0.000 2.208 62 I HA -0.275 3.895 4.170 0.000 0.000 0.245 62 I C 2.384 178.399 176.117 -0.170 0.000 1.097 62 I CA 1.746 62.995 61.300 -0.084 0.000 1.363 62 I CB -0.472 37.444 38.000 -0.141 0.000 1.051 62 I HN 0.194 nan 8.210 nan 0.000 0.413 63 E N 1.144 121.305 120.200 -0.065 0.000 2.047 63 E HA -0.244 4.106 4.350 0.000 0.000 0.191 63 E C 2.120 178.662 176.600 -0.097 0.000 0.987 63 E CA 1.616 57.995 56.400 -0.035 0.000 0.799 63 E CB -0.099 29.598 29.700 -0.005 0.000 0.752 63 E HN 0.464 nan 8.360 nan 0.000 0.449 64 Q N -1.028 118.685 119.800 -0.144 0.000 2.311 64 Q HA -0.010 4.330 4.340 0.000 0.000 0.203 64 Q C 1.447 177.306 176.000 -0.234 0.000 0.954 64 Q CA 1.593 57.301 55.803 -0.159 0.000 0.885 64 Q CB 0.276 28.933 28.738 -0.135 0.000 0.963 64 Q HN 0.446 nan 8.270 nan 0.000 0.471 65 T N -4.213 110.109 114.554 -0.387 0.000 3.040 65 T HA 0.129 4.479 4.350 0.000 0.000 0.266 65 T C 0.552 175.099 174.700 -0.256 0.000 1.005 65 T CA -0.338 61.525 62.100 -0.394 0.000 0.906 65 T CB 0.466 68.886 68.868 -0.746 0.000 1.082 65 T HN -0.153 nan 8.240 nan 0.000 0.531 66 T N 4.825 119.240 114.554 -0.232 0.000 2.733 66 T HA 0.495 4.846 4.350 0.000 0.000 0.294 66 T C -2.645 172.022 174.700 -0.055 0.000 0.956 66 T CA -1.027 60.986 62.100 -0.145 0.000 0.987 66 T CB 1.192 69.847 68.868 -0.355 0.000 0.920 66 T HN 0.143 nan 8.240 nan 0.000 0.470 67 P HA 0.209 nan 4.420 nan 0.000 0.269 67 P C -0.812 176.544 177.300 0.094 0.000 1.209 67 P CA -0.409 62.740 63.100 0.082 0.000 0.776 67 P CB 0.504 32.289 31.700 0.142 0.000 0.876 68 V N 3.906 123.871 119.914 0.085 0.000 2.483 68 V HA 0.231 4.351 4.120 0.000 0.000 0.295 68 V C 0.455 176.566 176.094 0.028 0.000 1.035 68 V CA -0.764 61.597 62.300 0.101 0.000 0.896 68 V CB 1.205 33.086 31.823 0.096 0.000 0.986 68 V HN 0.381 nan 8.190 nan 0.000 0.447 69 L N 6.099 127.321 121.223 -0.002 0.000 2.490 69 L HA 0.215 4.555 4.340 0.000 0.000 0.274 69 L C -2.081 174.775 176.870 -0.023 0.000 1.201 69 L CA -1.285 53.533 54.840 -0.036 0.000 0.869 69 L CB 0.195 42.215 42.059 -0.065 0.000 1.123 69 L HN 0.438 nan 8.230 nan 0.000 0.484 70 P HA -0.031 nan 4.420 nan 0.000 0.262 70 P C 0.416 177.704 177.300 -0.021 0.000 1.199 70 P CA 0.131 63.221 63.100 -0.017 0.000 0.763 70 P CB 1.028 32.719 31.700 -0.016 0.000 0.790 71 A N 3.846 126.656 122.820 -0.017 0.000 1.969 71 A HA -0.324 3.996 4.320 0.000 0.000 0.223 71 A C 2.162 179.733 177.584 -0.021 0.000 1.218 71 A CA 2.808 54.834 52.037 -0.019 0.000 0.667 71 A CB -1.702 17.289 19.000 -0.015 0.000 0.826 71 A HN 0.627 nan 8.150 nan 0.000 0.472 72 S N 0.761 116.449 115.700 -0.019 0.000 2.499 72 S HA -0.170 4.300 4.470 0.000 0.000 0.206 72 S C 0.695 175.281 174.600 -0.023 0.000 1.165 72 S CA 0.679 58.867 58.200 -0.019 0.000 1.503 72 S CB -1.265 61.925 63.200 -0.015 0.000 1.004 72 S HN 0.651 nan 8.310 nan 0.000 0.385 73 E N 2.539 122.725 120.200 -0.023 0.000 3.160 73 E HA -0.115 4.235 4.350 0.000 0.000 0.219 73 E C 0.383 176.962 176.600 -0.035 0.000 1.126 73 E CA 0.360 56.744 56.400 -0.027 0.000 0.915 73 E CB -0.575 29.109 29.700 -0.028 0.000 0.985 73 E HN 0.659 nan 8.360 nan 0.000 0.536 74 E N 2.231 122.411 120.200 -0.033 0.000 2.442 74 E HA -0.122 4.228 4.350 0.000 0.000 0.195 74 E C 1.547 178.122 176.600 -0.041 0.000 1.030 74 E CA 0.176 56.552 56.400 -0.039 0.000 0.869 74 E CB 0.155 29.835 29.700 -0.034 0.000 0.857 74 E HN 0.522 nan 8.360 nan 0.000 0.505 75 E N 1.602 121.781 120.200 -0.035 0.000 2.478 75 E HA -0.078 4.272 4.350 0.000 0.000 0.198 75 E C 0.509 177.088 176.600 -0.036 0.000 1.046 75 E CA 0.075 56.457 56.400 -0.031 0.000 0.870 75 E CB 0.352 30.038 29.700 -0.023 0.000 0.818 75 E HN -0.038 nan 8.360 nan 0.000 0.527 76 R N 1.041 121.512 120.500 -0.048 0.000 2.445 76 R HA 0.131 4.471 4.340 0.000 0.000 0.308 76 R C -0.970 175.283 176.300 -0.079 0.000 0.961 76 R CA -0.558 55.507 56.100 -0.058 0.000 0.862 76 R CB 1.193 31.452 30.300 -0.068 0.000 1.144 76 R HN 0.021 nan 8.270 nan 0.000 0.447 77 D N 1.204 121.560 120.400 -0.073 0.000 2.437 77 D HA 0.188 4.828 4.640 0.000 0.000 0.259 77 D C -0.583 175.649 176.300 -0.113 0.000 1.118 77 D CA -0.078 53.864 54.000 -0.097 0.000 1.017 77 D CB 1.358 42.128 40.800 -0.051 0.000 1.120 77 D HN 0.330 nan 8.370 nan 0.000 0.541 78 T N 1.147 115.611 114.554 -0.150 0.000 2.930 78 T HA 0.220 4.570 4.350 0.000 0.000 0.306 78 T C -0.072 174.636 174.700 0.014 0.000 1.045 78 T CA 0.087 62.111 62.100 -0.127 0.000 1.134 78 T CB 0.688 69.449 68.868 -0.178 0.000 0.961 78 T HN 0.304 nan 8.240 nan 0.000 0.545 79 Q N 4.134 123.885 119.800 -0.082 0.000 2.322 79 Q HA 0.388 4.728 4.340 0.000 0.000 0.265 79 Q C -2.674 173.378 176.000 0.086 0.000 0.985 79 Q CA -2.273 53.537 55.803 0.011 0.000 0.849 79 Q CB 1.462 30.191 28.738 -0.016 0.000 1.274 79 Q HN 0.240 nan 8.270 nan 0.000 0.449 80 P HA 0.058 nan 4.420 nan 0.000 0.275 80 P C -0.505 176.861 177.300 0.111 0.000 1.227 80 P CA -0.146 62.869 63.100 -0.141 0.000 0.781 80 P CB 0.836 32.334 31.700 -0.337 0.000 0.906 81 T N 0.220 114.866 114.554 0.153 0.000 2.813 81 T HA 0.079 4.429 4.350 0.000 0.000 0.297 81 T C 1.370 176.161 174.700 0.151 0.000 1.036 81 T CA -0.597 61.580 62.100 0.128 0.000 1.044 81 T CB 0.253 69.162 68.868 0.068 0.000 0.993 81 T HN 0.089 nan 8.240 nan 0.000 0.535 82 L N 1.390 122.661 121.223 0.079 0.000 2.083 82 L HA -0.013 4.327 4.340 0.000 0.000 0.209 82 L C 2.959 179.880 176.870 0.086 0.000 1.083 82 L CA 1.807 56.692 54.840 0.075 0.000 0.752 82 L CB -1.322 40.755 42.059 0.031 0.000 0.899 82 L HN 0.945 nan 8.230 nan 0.000 0.433 83 S N -1.428 114.319 115.700 0.079 0.000 2.359 83 S HA -0.258 4.212 4.470 0.000 0.000 0.224 83 S C 2.012 176.667 174.600 0.092 0.000 1.035 83 S CA 1.566 59.807 58.200 0.068 0.000 1.018 83 S CB -0.518 62.718 63.200 0.061 0.000 0.876 83 S HN 0.499 nan 8.310 nan 0.000 0.448 84 F N 2.023 121.986 119.950 0.021 0.000 2.134 84 F HA -0.130 4.397 4.527 0.000 0.000 0.299 84 F C 2.309 178.117 175.800 0.013 0.000 1.097 84 F CA 1.923 59.938 58.000 0.025 0.000 1.264 84 F CB -0.594 38.430 39.000 0.040 0.000 1.001 84 F HN 0.275 nan 8.300 nan 0.000 0.479 85 Q N -0.179 119.784 119.800 0.271 0.000 2.119 85 Q HA -0.155 4.185 4.340 0.000 0.000 0.201 85 Q C 2.348 178.354 176.000 0.009 0.000 0.972 85 Q CA 1.536 57.432 55.803 0.155 0.000 0.847 85 Q CB -0.252 28.582 28.738 0.160 0.000 0.903 85 Q HN 0.416 nan 8.270 nan 0.000 0.433 86 R N -0.114 120.389 120.500 0.004 0.000 2.092 86 R HA -0.096 4.244 4.340 0.000 0.000 0.231 86 R C 2.286 178.552 176.300 -0.056 0.000 1.119 86 R CA 1.115 57.202 56.100 -0.021 0.000 0.970 86 R CB -0.272 30.021 30.300 -0.012 0.000 0.864 86 R HN 0.116 nan 8.270 nan 0.000 0.440 87 V N 1.373 121.222 119.914 -0.109 0.000 2.295 87 V HA -0.248 3.872 4.120 0.000 0.000 0.246 87 V C 2.354 178.358 176.094 -0.150 0.000 1.049 87 V CA 1.444 63.661 62.300 -0.139 0.000 1.024 87 V CB -0.384 31.314 31.823 -0.207 0.000 0.648 87 V HN 0.291 nan 8.190 nan 0.000 0.447 88 L N -0.342 120.738 121.223 -0.237 0.000 2.017 88 L HA -0.196 4.144 4.340 0.000 0.000 0.208 88 L C 2.606 179.449 176.870 -0.046 0.000 1.073 88 L CA 2.022 56.760 54.840 -0.171 0.000 0.745 88 L CB -1.316 40.617 42.059 -0.210 0.000 0.894 88 L HN 0.464 nan 8.230 nan 0.000 0.432 89 Q N -0.909 118.878 119.800 -0.022 0.000 2.061 89 Q HA -0.265 4.075 4.340 0.000 0.000 0.204 89 Q C 2.262 178.312 176.000 0.082 0.000 0.984 89 Q CA 1.747 57.569 55.803 0.033 0.000 0.846 89 Q CB -0.216 28.532 28.738 0.017 0.000 0.902 89 Q HN 0.374 nan 8.270 nan 0.000 0.421 90 R N 0.303 120.834 120.500 0.051 0.000 2.091 90 R HA -0.177 4.163 4.340 0.000 0.000 0.238 90 R C 2.163 178.569 176.300 0.177 0.000 1.136 90 R CA 1.364 57.528 56.100 0.106 0.000 0.959 90 R CB -0.246 30.082 30.300 0.048 0.000 0.856 90 R HN 0.268 nan 8.270 nan 0.000 0.437 91 A N 0.010 122.892 122.820 0.104 0.000 1.898 91 A HA -0.078 4.242 4.320 0.000 0.000 0.216 91 A C 2.258 179.924 177.584 0.138 0.000 1.181 91 A CA 1.381 53.493 52.037 0.125 0.000 0.620 91 A CB -0.496 18.537 19.000 0.054 0.000 0.819 91 A HN 0.225 nan 8.150 nan 0.000 0.442 92 V N -1.175 118.799 119.914 0.099 0.000 2.295 92 V HA -0.253 3.867 4.120 0.000 0.000 0.246 92 V C 2.284 178.432 176.094 0.090 0.000 1.049 92 V CA 2.251 64.595 62.300 0.073 0.000 1.024 92 V CB -0.877 30.985 31.823 0.065 0.000 0.648 92 V HN 0.654 nan 8.190 nan 0.000 0.447 93 F N 0.863 120.823 119.950 0.016 0.000 2.126 93 F HA -0.249 4.278 4.527 -0.000 0.000 0.299 93 F C 2.475 178.282 175.800 0.012 0.000 1.096 93 F CA 2.378 60.385 58.000 0.013 0.000 1.255 93 F CB -0.479 38.535 39.000 0.024 0.000 0.997 93 F HN 0.420 nan 8.300 nan 0.000 0.479 94 H N -0.353 118.753 119.070 0.060 0.000 2.353 94 H HA -0.118 4.438 4.556 0.000 0.000 0.300 94 H C 1.981 177.235 175.328 -0.124 0.000 1.090 94 H CA 2.402 58.423 56.048 -0.045 0.000 1.327 94 H CB -0.703 29.088 29.762 0.049 0.000 1.383 94 H HN 0.145 nan 8.280 nan 0.000 0.508 95 V N 1.232 120.914 119.914 -0.387 0.000 2.515 95 V HA -0.230 3.890 4.120 0.000 0.000 0.250 95 V C 2.599 178.500 176.094 -0.322 0.000 1.058 95 V CA 2.073 64.141 62.300 -0.388 0.000 1.064 95 V CB -0.583 31.159 31.823 -0.135 0.000 0.675 95 V HN 0.641 nan 8.190 nan 0.000 0.461 96 Q N 0.843 120.473 119.800 -0.284 0.000 2.083 96 Q HA -0.175 4.165 4.340 0.000 0.000 0.198 96 Q C 2.323 178.125 176.000 -0.329 0.000 0.969 96 Q CA 2.126 57.778 55.803 -0.251 0.000 0.838 96 Q CB -0.234 28.387 28.738 -0.194 0.000 0.900 96 Q HN 0.687 nan 8.270 nan 0.000 0.436 97 S N 0.054 115.449 115.700 -0.509 0.000 2.515 97 S HA -0.046 4.424 4.470 0.000 0.000 0.231 97 S C 1.756 176.162 174.600 -0.324 0.000 0.987 97 S CA 0.876 58.783 58.200 -0.488 0.000 0.936 97 S CB -0.118 62.609 63.200 -0.788 0.000 0.766 97 S HN 0.442 nan 8.310 nan 0.000 0.528 98 S N -0.305 115.186 115.700 -0.350 0.000 2.577 98 S HA 0.482 4.952 4.470 0.000 0.000 0.219 98 S C 1.486 175.975 174.600 -0.185 0.000 0.962 98 S CA 0.415 58.462 58.200 -0.254 0.000 0.921 98 S CB -0.509 62.489 63.200 -0.336 0.000 0.789 98 S HN 1.434 nan 8.310 nan 0.000 0.497 99 G N 1.507 110.197 108.800 -0.182 0.000 2.184 99 G HA2 -0.244 3.716 3.960 0.000 0.000 0.264 99 G HA3 -0.244 3.716 3.960 0.000 0.000 0.264 99 G C 0.303 175.135 174.900 -0.113 0.000 0.975 99 G CA 0.157 45.181 45.100 -0.127 0.000 0.642 99 G HN 0.515 nan 8.290 nan 0.000 0.536 100 R N -0.407 120.009 120.500 -0.139 0.000 2.531 100 R HA 0.492 4.832 4.340 0.000 0.000 0.260 100 R C 1.015 177.259 176.300 -0.093 0.000 1.144 100 R CA -0.569 55.467 56.100 -0.107 0.000 1.171 100 R CB 0.136 30.367 30.300 -0.115 0.000 1.199 100 R HN 0.167 nan 8.270 nan 0.000 0.594 101 N N 0.218 118.879 118.700 -0.065 0.000 2.557 101 N HA -0.027 4.713 4.740 0.000 0.000 0.217 101 N C -0.433 175.054 175.510 -0.037 0.000 1.062 101 N CA 0.431 53.451 53.050 -0.050 0.000 0.863 101 N CB 0.803 39.268 38.487 -0.036 0.000 1.390 101 N HN 0.576 nan 8.380 nan 0.000 0.445 102 E N 1.073 121.256 120.200 -0.028 0.000 2.183 102 E HA 0.413 4.763 4.350 0.000 0.000 0.271 102 E C -0.727 175.871 176.600 -0.004 0.000 0.919 102 E CA -0.644 55.749 56.400 -0.013 0.000 0.781 102 E CB 2.214 31.911 29.700 -0.005 0.000 1.140 102 E HN -0.305 nan 8.360 nan 0.000 0.402 103 V N 3.085 123.003 119.914 0.006 0.000 2.583 103 V HA 0.266 4.386 4.120 0.000 0.000 0.287 103 V C 0.606 176.717 176.094 0.028 0.000 1.051 103 V CA -0.051 62.263 62.300 0.023 0.000 1.010 103 V CB 0.999 32.835 31.823 0.022 0.000 0.988 103 V HN 0.938 nan 8.190 nan 0.000 0.478 104 T N 1.176 115.754 114.554 0.041 0.000 2.940 104 T HA 0.543 4.893 4.350 0.000 0.000 0.288 104 T C 1.291 176.016 174.700 0.041 0.000 1.045 104 T CA 0.008 62.133 62.100 0.040 0.000 1.018 104 T CB 1.705 70.602 68.868 0.048 0.000 1.151 104 T HN 0.698 nan 8.240 nan 0.000 0.529 105 G N 0.051 108.875 108.800 0.040 0.000 2.422 105 G HA2 0.006 3.966 3.960 0.000 0.000 0.218 105 G HA3 0.006 3.966 3.960 0.000 0.000 0.218 105 G C 1.671 176.595 174.900 0.041 0.000 1.146 105 G CA 0.822 45.942 45.100 0.034 0.000 0.769 105 G HN 1.109 nan 8.290 nan 0.000 0.547 106 A N 1.319 124.176 122.820 0.061 0.000 1.902 106 A HA -0.082 4.238 4.320 0.000 0.000 0.217 106 A C 2.171 179.796 177.584 0.069 0.000 1.181 106 A CA 1.836 53.921 52.037 0.080 0.000 0.623 106 A CB -0.590 18.483 19.000 0.122 0.000 0.818 106 A HN 0.492 nan 8.150 nan 0.000 0.443 107 N N -0.238 118.500 118.700 0.064 0.000 2.166 107 N HA -0.109 4.631 4.740 0.000 0.000 0.186 107 N C 1.477 177.013 175.510 0.044 0.000 1.019 107 N CA 1.391 54.478 53.050 0.062 0.000 0.856 107 N CB -0.232 38.324 38.487 0.115 0.000 0.993 107 N HN 0.264 nan 8.380 nan 0.000 0.426 108 V N 1.055 120.986 119.914 0.028 0.000 2.358 108 V HA -0.163 3.957 4.120 0.000 0.000 0.246 108 V C 2.165 178.255 176.094 -0.006 0.000 1.047 108 V CA 1.079 63.374 62.300 -0.008 0.000 1.035 108 V CB -0.545 31.256 31.823 -0.037 0.000 0.658 108 V HN 0.293 nan 8.190 nan 0.000 0.452 109 L N 0.166 121.401 121.223 0.019 0.000 2.042 109 L HA -0.142 4.199 4.340 0.000 0.000 0.210 109 L C 2.374 179.326 176.870 0.137 0.000 1.076 109 L CA 1.878 56.737 54.840 0.032 0.000 0.749 109 L CB -0.633 41.465 42.059 0.066 0.000 0.893 109 L HN 0.129 nan 8.230 nan 0.000 0.432 110 V N 0.116 120.128 119.914 0.164 0.000 2.287 110 V HA -0.325 3.795 4.120 0.000 0.000 0.248 110 V C 2.791 179.022 176.094 0.227 0.000 1.053 110 V CA 1.773 64.209 62.300 0.225 0.000 1.027 110 V CB -1.358 30.486 31.823 0.034 0.000 0.646 110 V HN 0.635 nan 8.190 nan 0.000 0.447 111 A N -0.465 122.410 122.820 0.092 0.000 2.019 111 A HA -0.144 4.176 4.320 0.000 0.000 0.219 111 A C 2.144 179.746 177.584 0.029 0.000 1.164 111 A CA 1.552 53.622 52.037 0.055 0.000 0.644 111 A CB -0.590 18.419 19.000 0.014 0.000 0.805 111 A HN 0.542 nan 8.150 nan 0.000 0.449 112 I N -1.525 119.025 120.570 -0.033 0.000 2.335 112 I HA -0.277 3.893 4.170 0.000 0.000 0.251 112 I C 1.944 177.958 176.117 -0.172 0.000 1.129 112 I CA 1.283 62.491 61.300 -0.154 0.000 1.402 112 I CB -0.408 37.425 38.000 -0.279 0.000 1.069 112 I HN 0.328 nan 8.210 nan 0.000 0.424 113 F N 0.578 120.515 119.950 -0.023 0.000 2.269 113 F HA -0.187 4.340 4.527 0.000 0.000 0.301 113 F C 2.623 178.416 175.800 -0.011 0.000 1.082 113 F CA 1.106 59.097 58.000 -0.016 0.000 1.360 113 F CB -0.597 38.392 39.000 -0.018 0.000 1.041 113 F HN -0.046 nan 8.300 nan 0.000 0.512 114 S N -1.227 114.554 115.700 0.136 0.000 2.515 114 S HA -0.056 4.414 4.470 0.000 0.000 0.231 114 S C 0.766 175.387 174.600 0.036 0.000 0.987 114 S CA 0.498 58.743 58.200 0.076 0.000 0.936 114 S CB -0.232 62.999 63.200 0.052 0.000 0.766 114 S HN 0.156 nan 8.310 nan 0.000 0.528 115 E N 2.067 122.273 120.200 0.011 0.000 1.892 115 E HA 0.139 4.489 4.350 0.000 0.000 0.271 115 E C 0.528 177.130 176.600 0.003 0.000 1.146 115 E CA -0.040 56.358 56.400 -0.003 0.000 1.096 115 E CB 0.142 29.829 29.700 -0.021 0.000 1.155 115 E HN 0.523 nan 8.360 nan 0.000 0.458 116 Q N 0.576 120.388 119.800 0.020 0.000 2.291 116 Q HA -0.131 4.209 4.340 0.000 0.000 0.206 116 Q C 0.684 176.696 176.000 0.020 0.000 0.976 116 Q CA 0.980 56.801 55.803 0.030 0.000 0.875 116 Q CB 0.242 29.002 28.738 0.037 0.000 0.927 116 Q HN 0.398 nan 8.270 nan 0.000 0.450 117 E N 0.644 120.848 120.200 0.006 0.000 2.437 117 E HA 0.044 4.394 4.350 0.000 0.000 0.195 117 E C -0.515 176.080 176.600 -0.009 0.000 1.029 117 E CA -0.276 56.122 56.400 -0.003 0.000 0.948 117 E CB 0.636 30.333 29.700 -0.005 0.000 1.082 117 E HN 0.159 nan 8.360 nan 0.000 0.456 118 S N -0.456 115.235 115.700 -0.015 0.000 2.578 118 S HA 0.126 4.596 4.470 0.000 0.000 0.283 118 S C 0.908 175.461 174.600 -0.078 0.000 1.195 118 S CA -0.725 57.455 58.200 -0.034 0.000 1.050 118 S CB 2.195 65.374 63.200 -0.036 0.000 1.012 118 S HN 0.010 nan 8.310 nan 0.000 0.511 119 Q N 2.230 121.912 119.800 -0.197 0.000 2.170 119 Q HA 0.005 4.346 4.340 0.000 0.000 0.203 119 Q C 2.059 177.931 176.000 -0.213 0.000 0.976 119 Q CA 2.022 57.606 55.803 -0.365 0.000 0.858 119 Q CB -0.884 27.097 28.738 -1.263 0.000 0.907 119 Q HN 0.963 nan 8.270 nan 0.000 0.433 120 A N 0.345 123.046 122.820 -0.199 0.000 1.877 120 A HA -0.096 4.224 4.320 0.000 0.000 0.216 120 A C 2.313 179.782 177.584 -0.192 0.000 1.186 120 A CA 1.938 53.872 52.037 -0.171 0.000 0.620 120 A CB -1.295 17.622 19.000 -0.139 0.000 0.822 120 A HN 0.534 nan 8.150 nan 0.000 0.443 121 A N -1.386 121.327 122.820 -0.178 0.000 1.902 121 A HA -0.121 4.199 4.320 0.000 0.000 0.217 121 A C 2.159 179.698 177.584 -0.076 0.000 1.181 121 A CA 1.784 53.696 52.037 -0.209 0.000 0.623 121 A CB -0.896 18.041 19.000 -0.106 0.000 0.818 121 A HN 0.825 nan 8.150 nan 0.000 0.443 122 Y N 0.631 120.861 120.300 -0.117 0.000 2.128 122 Y HA -0.192 4.358 4.550 0.000 0.000 0.284 122 Y C 1.903 177.770 175.900 -0.054 0.000 1.154 122 Y CA 1.945 60.000 58.100 -0.075 0.000 1.149 122 Y CB -0.447 37.954 38.460 -0.098 0.000 0.976 122 Y HN 0.205 nan 8.280 nan 0.000 0.505 123 L N -0.480 120.553 121.223 -0.316 0.000 2.083 123 L HA -0.228 4.112 4.340 0.000 0.000 0.209 123 L C 2.526 179.334 176.870 -0.103 0.000 1.083 123 L CA 1.146 55.816 54.840 -0.283 0.000 0.752 123 L CB -0.615 41.389 42.059 -0.091 0.000 0.899 123 L HN 0.307 nan 8.230 nan 0.000 0.433 124 L N -0.615 120.535 121.223 -0.120 0.000 2.046 124 L HA -0.205 4.135 4.340 0.000 0.000 0.208 124 L C 2.804 179.703 176.870 0.048 0.000 1.077 124 L CA 1.341 56.156 54.840 -0.041 0.000 0.747 124 L CB -0.402 41.541 42.059 -0.193 0.000 0.896 124 L HN 0.199 nan 8.230 nan 0.000 0.432 125 R N -0.331 120.164 120.500 -0.008 0.000 2.148 125 R HA -0.141 4.199 4.340 0.000 0.000 0.223 125 R C 2.250 178.478 176.300 -0.119 0.000 1.088 125 R CA 0.772 56.874 56.100 0.003 0.000 0.985 125 R CB -0.146 30.177 30.300 0.037 0.000 0.880 125 R HN 0.264 nan 8.270 nan 0.000 0.451 126 K N 0.248 120.467 120.400 -0.302 0.000 2.097 126 K HA -0.128 4.192 4.320 0.000 0.000 0.206 126 K C 1.115 177.515 176.600 -0.335 0.000 1.049 126 K CA 1.143 57.193 56.287 -0.396 0.000 0.933 126 K CB 0.102 32.227 32.500 -0.626 0.000 0.717 126 K HN 0.324 nan 8.250 nan 0.000 0.442 127 H N 0.842 119.830 119.070 -0.137 0.000 2.555 127 H HA 0.050 4.606 4.556 0.000 0.000 0.283 127 H C -0.300 175.001 175.328 -0.046 0.000 1.037 127 H CA 0.638 56.639 56.048 -0.080 0.000 1.169 127 H CB 0.237 29.955 29.762 -0.073 0.000 1.375 127 H HN 0.344 nan 8.280 nan 0.000 0.582 128 E N -0.728 119.482 120.200 0.017 0.000 3.070 128 E HA -0.148 4.202 4.350 0.000 0.000 0.285 128 E C -0.458 176.169 176.600 0.045 0.000 0.972 128 E CA 0.247 56.658 56.400 0.018 0.000 0.915 128 E CB -1.774 27.928 29.700 0.004 0.000 1.466 128 E HN 0.088 nan 8.360 nan 0.000 0.432 129 V N 1.606 121.576 119.914 0.092 0.000 2.439 129 V HA 0.358 4.478 4.120 0.000 0.000 0.282 129 V C 0.716 176.891 176.094 0.135 0.000 1.039 129 V CA 0.138 62.507 62.300 0.114 0.000 0.913 129 V CB 1.662 33.596 31.823 0.185 0.000 0.983 129 V HN 0.339 nan 8.190 nan 0.000 0.460 130 S N 4.674 120.332 115.700 -0.070 0.000 2.704 130 S HA 0.524 4.995 4.470 0.000 0.000 0.305 130 S C 0.881 174.924 174.600 -0.929 0.000 1.107 130 S CA -0.762 57.242 58.200 -0.326 0.000 0.993 130 S CB 1.962 65.042 63.200 -0.201 0.000 1.110 130 S HN 0.641 nan 8.310 nan 0.000 0.534 131 R N -0.606 119.050 120.500 -1.407 0.000 2.083 131 R HA -0.116 4.224 4.340 0.000 0.000 0.237 131 R C 2.100 178.090 176.300 -0.515 0.000 1.137 131 R CA 1.667 57.008 56.100 -1.265 0.000 0.951 131 R CB -0.749 29.148 30.300 -0.671 0.000 0.851 131 R HN 0.694 nan 8.270 nan 0.000 0.434 132 L N 1.681 122.702 121.223 -0.336 0.000 2.043 132 L HA -0.233 4.107 4.340 0.000 0.000 0.212 132 L C 1.435 178.238 176.870 -0.112 0.000 1.075 132 L CA 2.042 56.781 54.840 -0.169 0.000 0.752 132 L CB -0.616 41.373 42.059 -0.116 0.000 0.891 132 L HN 0.213 nan 8.230 nan 0.000 0.432 133 D N -0.873 119.452 120.400 -0.125 0.000 2.117 133 D HA -0.159 4.481 4.640 0.000 0.000 0.197 133 D C 2.270 178.575 176.300 0.008 0.000 0.987 133 D CA 1.779 55.756 54.000 -0.039 0.000 0.829 133 D CB -0.267 40.511 40.800 -0.038 0.000 0.961 133 D HN 0.344 nan 8.370 nan 0.000 0.460 134 V N 1.418 121.306 119.914 -0.043 0.000 2.379 134 V HA -0.178 3.942 4.120 0.000 0.000 0.245 134 V C 2.791 178.921 176.094 0.060 0.000 1.044 134 V CA 1.484 63.812 62.300 0.047 0.000 1.036 134 V CB -0.659 31.207 31.823 0.072 0.000 0.664 134 V HN 0.154 nan 8.190 nan 0.000 0.453 135 V N -1.236 118.661 119.914 -0.028 0.000 2.515 135 V HA -0.154 3.966 4.120 0.000 0.000 0.250 135 V C 2.151 178.227 176.094 -0.030 0.000 1.058 135 V CA 2.098 64.373 62.300 -0.042 0.000 1.064 135 V CB -0.997 30.775 31.823 -0.086 0.000 0.675 135 V HN 0.474 nan 8.190 nan 0.000 0.461 136 N N 0.294 119.007 118.700 0.022 0.000 2.142 136 N HA -0.111 4.629 4.740 0.000 0.000 0.186 136 N C 1.636 177.181 175.510 0.058 0.000 1.023 136 N CA 1.968 55.062 53.050 0.074 0.000 0.852 136 N CB -0.467 38.095 38.487 0.126 0.000 0.998 136 N HN 0.657 nan 8.380 nan 0.000 0.424 137 F N 1.849 121.788 119.950 -0.018 0.000 2.102 137 F HA -0.020 4.507 4.527 0.000 0.000 0.298 137 F C 2.176 177.951 175.800 -0.042 0.000 1.105 137 F CA 1.017 59.010 58.000 -0.011 0.000 1.239 137 F CB -0.333 38.663 39.000 -0.005 0.000 0.991 137 F HN -0.075 nan 8.300 nan 0.000 0.474 138 I N -0.532 120.013 120.570 -0.042 0.000 2.226 138 I HA -0.321 3.849 4.170 0.000 0.000 0.245 138 I C 2.310 178.266 176.117 -0.268 0.000 1.100 138 I CA 1.585 62.803 61.300 -0.137 0.000 1.374 138 I CB -0.587 37.403 38.000 -0.018 0.000 1.057 138 I HN 0.107 nan 8.210 nan 0.000 0.413 139 S N -0.904 114.599 115.700 -0.329 0.000 2.395 139 S HA -0.056 4.414 4.470 0.000 0.000 0.225 139 S C 1.456 175.603 174.600 -0.755 0.000 1.027 139 S CA 0.858 58.717 58.200 -0.568 0.000 0.965 139 S CB -0.082 62.666 63.200 -0.753 0.000 0.812 139 S HN 0.477 nan 8.310 nan 0.000 0.482 140 H N -1.002 117.982 119.070 -0.143 0.000 3.233 140 H HA 0.337 4.893 4.556 0.000 0.000 0.263 140 H C 1.535 176.746 175.328 -0.196 0.000 1.168 140 H CA 0.481 56.449 56.048 -0.134 0.000 1.159 140 H CB 0.304 30.023 29.762 -0.071 0.000 1.593 140 H HN 0.464 nan 8.280 nan 0.000 0.580 141 G N 2.134 110.734 108.800 -0.335 0.000 2.155 141 G HA2 -0.326 3.634 3.960 0.000 0.000 0.257 141 G HA3 -0.326 3.634 3.960 0.000 0.000 0.257 141 G C 0.745 175.613 174.900 -0.054 0.000 0.983 141 G CA 1.009 45.824 45.100 -0.475 0.000 0.676 141 G HN 0.674 nan 8.290 nan 0.000 0.528 142 T N 0.000 114.598 114.554 0.074 0.000 3.816 142 T HA 0.000 4.350 4.350 0.000 0.000 0.228 142 T CA 0.000 62.197 62.100 0.161 0.000 1.349 142 T CB 0.000 68.930 68.868 0.104 0.000 0.612 142 T HN 0.000 nan 8.240 nan 0.000 0.658