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 3db0_1_A DATA FIRST_RESID 2 DATA SEQUENCE ENELEDKILA ILEQHQVGVL TSVQGDFPHA RYXTFLHDGL TLYTPSXXXX DATA SEQUENCE PKTEEVRRNP HVCVLIGYDS PGSAFLEING LASLEEDESI KERIWENISK DATA SEQUENCE DWFQXXXXXX FVVIKIVPEQ IRILN 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.598 176.600 -0.003 0.000 1.382 2 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 2 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 3 N N 0.816 119.516 118.700 -0.000 0.000 2.376 3 N HA 0.095 4.846 4.740 0.019 0.000 0.177 3 N C 1.757 177.269 175.510 0.003 0.000 1.024 3 N CA 2.013 55.064 53.050 0.003 0.000 0.893 3 N CB -0.467 38.023 38.487 0.005 0.000 0.980 3 N HN 0.726 nan 8.380 nan 0.000 0.439 4 E N 1.312 121.512 120.200 0.000 0.000 2.152 4 E HA 0.090 4.451 4.350 0.019 0.000 0.192 4 E C 2.147 178.745 176.600 -0.003 0.000 0.983 4 E CA 0.564 56.964 56.400 -0.000 0.000 0.818 4 E CB -0.787 28.912 29.700 -0.002 0.000 0.758 4 E HN 0.354 nan 8.360 nan 0.000 0.467 5 L N 0.146 121.365 121.223 -0.007 0.000 2.027 5 L HA -0.127 4.224 4.340 0.019 0.000 0.206 5 L C 2.654 179.518 176.870 -0.011 0.000 1.074 5 L CA 1.496 56.329 54.840 -0.013 0.000 0.745 5 L CB 0.052 42.101 42.059 -0.017 0.000 0.898 5 L HN 0.276 nan 8.230 nan 0.000 0.433 6 E N -0.100 120.097 120.200 -0.005 0.000 2.085 6 E HA -0.237 4.125 4.350 0.019 0.000 0.194 6 E C 1.825 178.427 176.600 0.004 0.000 0.994 6 E CA 1.416 57.816 56.400 -0.000 0.000 0.801 6 E CB -0.338 29.366 29.700 0.006 0.000 0.743 6 E HN 0.516 nan 8.360 nan 0.000 0.453 7 D N 0.512 120.916 120.400 0.007 0.000 2.117 7 D HA -0.111 4.540 4.640 0.019 0.000 0.197 7 D C 2.023 178.328 176.300 0.008 0.000 0.987 7 D CA 1.074 55.081 54.000 0.012 0.000 0.829 7 D CB -0.157 40.650 40.800 0.012 0.000 0.961 7 D HN -0.003 nan 8.370 nan 0.000 0.460 8 K N 0.165 120.566 120.400 0.002 0.000 2.097 8 K HA 0.004 4.335 4.320 0.019 0.000 0.205 8 K C 2.384 178.982 176.600 -0.005 0.000 1.050 8 K CA 0.292 56.580 56.287 0.001 0.000 0.938 8 K CB -0.528 31.969 32.500 -0.006 0.000 0.718 8 K HN 0.347 nan 8.250 nan 0.000 0.442 9 I N 0.421 120.981 120.570 -0.016 0.000 2.202 9 I HA -0.196 3.985 4.170 0.019 0.000 0.242 9 I C 2.360 178.451 176.117 -0.042 0.000 1.091 9 I CA 1.354 62.635 61.300 -0.032 0.000 1.368 9 I CB -0.321 37.657 38.000 -0.036 0.000 1.058 9 I HN 0.108 nan 8.210 nan 0.000 0.410 10 L N 0.475 121.682 121.223 -0.026 0.000 2.083 10 L HA -0.231 4.120 4.340 0.019 0.000 0.209 10 L C 2.829 179.680 176.870 -0.032 0.000 1.083 10 L CA 1.359 56.180 54.840 -0.033 0.000 0.752 10 L CB -0.591 41.491 42.059 0.038 0.000 0.899 10 L HN 0.276 nan 8.230 nan 0.000 0.433 11 A N 0.244 123.067 122.820 0.005 0.000 1.902 11 A HA -0.200 4.131 4.320 0.019 0.000 0.217 11 A C 2.143 179.758 177.584 0.051 0.000 1.181 11 A CA 1.511 53.564 52.037 0.027 0.000 0.623 11 A CB -0.608 18.411 19.000 0.031 0.000 0.818 11 A HN 0.374 nan 8.150 nan 0.000 0.443 12 I N -0.392 120.214 120.570 0.060 0.000 2.226 12 I HA -0.253 3.928 4.170 0.019 0.000 0.245 12 I C 2.330 178.558 176.117 0.185 0.000 1.100 12 I CA 1.078 62.471 61.300 0.154 0.000 1.374 12 I CB -0.301 37.731 38.000 0.053 0.000 1.057 12 I HN 0.294 nan 8.210 nan 0.000 0.413 13 L N 0.166 121.368 121.223 -0.035 0.000 2.093 13 L HA -0.172 4.179 4.340 0.019 0.000 0.208 13 L C 2.385 179.165 176.870 -0.150 0.000 1.085 13 L CA 1.343 56.067 54.840 -0.194 0.000 0.755 13 L CB -0.558 41.145 42.059 -0.594 0.000 0.904 13 L HN 0.238 nan 8.230 nan 0.000 0.435 14 E N -0.129 120.020 120.200 -0.084 0.000 2.204 14 E HA -0.215 4.147 4.350 0.019 0.000 0.194 14 E C 1.654 178.294 176.600 0.067 0.000 0.989 14 E CA 0.818 57.279 56.400 0.102 0.000 0.824 14 E CB 0.053 29.821 29.700 0.112 0.000 0.756 14 E HN 0.583 nan 8.360 nan 0.000 0.477 15 Q N -0.551 119.261 119.800 0.020 0.000 2.247 15 Q HA 0.115 4.467 4.340 0.019 0.000 0.204 15 Q C -0.516 175.239 176.000 -0.407 0.000 0.872 15 Q CA 0.101 55.812 55.803 -0.155 0.000 0.951 15 Q CB 0.629 29.251 28.738 -0.193 0.000 1.099 15 Q HN 0.262 nan 8.270 nan 0.000 0.501 16 H N -1.447 117.657 119.070 0.057 0.000 2.759 16 H HA 0.334 4.901 4.556 0.018 0.000 0.354 16 H C 0.235 175.638 175.328 0.125 0.000 1.074 16 H CA -0.065 56.032 56.048 0.081 0.000 1.226 16 H CB 1.597 31.407 29.762 0.081 0.000 1.648 16 H HN 0.028 nan 8.280 nan 0.000 0.529 17 Q N 1.831 121.770 119.800 0.232 0.000 2.214 17 Q HA 0.418 4.769 4.340 0.019 0.000 0.229 17 Q C -0.110 176.039 176.000 0.247 0.000 0.835 17 Q CA 0.382 56.317 55.803 0.220 0.000 0.953 17 Q CB 0.853 29.666 28.738 0.125 0.000 1.131 17 Q HN 0.368 nan 8.270 nan 0.000 0.501 18 V N 0.066 120.146 119.914 0.276 0.000 2.555 18 V HA 0.923 5.054 4.120 0.019 0.000 0.302 18 V C 0.281 176.616 176.094 0.402 0.000 1.038 18 V CA -0.233 62.244 62.300 0.294 0.000 0.887 18 V CB 1.457 33.406 31.823 0.209 0.000 0.991 18 V HN 0.502 nan 8.190 nan 0.000 0.434 19 G N 2.408 111.527 108.800 0.532 0.000 2.788 19 G HA2 0.660 4.631 3.960 0.019 0.000 0.293 19 G HA3 0.660 4.631 3.960 0.019 0.000 0.293 19 G C -1.776 173.344 174.900 0.366 0.000 1.392 19 G CA -0.580 44.785 45.100 0.441 0.000 0.810 19 G HN 0.509 nan 8.290 nan 0.000 0.508 20 V N 0.599 120.578 119.914 0.108 0.000 2.384 20 V HA 0.519 4.650 4.120 0.019 0.000 0.287 20 V C -0.690 175.421 176.094 0.028 0.000 1.020 20 V CA -0.614 61.609 62.300 -0.128 0.000 0.850 20 V CB 1.213 32.836 31.823 -0.334 0.000 0.987 20 V HN 0.643 nan 8.190 nan 0.000 0.436 21 L N 6.265 127.544 121.223 0.093 0.000 2.280 21 L HA 0.774 5.125 4.340 0.019 0.000 0.287 21 L C 0.311 177.213 176.870 0.052 0.000 1.023 21 L CA 0.387 55.306 54.840 0.131 0.000 0.819 21 L CB 1.670 43.896 42.059 0.277 0.000 1.212 21 L HN 0.845 nan 8.230 nan 0.000 0.420 22 T N 1.501 116.077 114.554 0.035 0.000 2.888 22 T HA 0.931 5.292 4.350 0.019 0.000 0.284 22 T C -0.176 174.563 174.700 0.064 0.000 1.017 22 T CA -0.074 62.049 62.100 0.039 0.000 1.022 22 T CB 1.588 70.460 68.868 0.007 0.000 1.013 22 T HN 0.810 nan 8.240 nan 0.000 0.465 23 S N 0.651 116.409 115.700 0.098 0.000 2.705 23 S HA 0.818 5.299 4.470 0.019 0.000 0.280 23 S C -1.349 173.347 174.600 0.160 0.000 1.174 23 S CA -0.863 57.406 58.200 0.114 0.000 0.823 23 S CB 1.338 64.597 63.200 0.098 0.000 1.162 23 S HN 0.880 nan 8.310 nan 0.000 0.487 24 V N 0.998 121.011 119.914 0.164 0.000 2.638 24 V HA 0.538 4.669 4.120 0.019 0.000 0.306 24 V C -1.197 175.021 176.094 0.207 0.000 1.052 24 V CA -0.499 61.919 62.300 0.196 0.000 0.885 24 V CB 1.703 33.605 31.823 0.131 0.000 0.999 24 V HN 0.903 nan 8.190 nan 0.000 0.424 25 Q N 2.672 122.647 119.800 0.293 0.000 2.363 25 Q HA 0.589 4.940 4.340 0.019 0.000 0.265 25 Q C 0.763 176.884 176.000 0.202 0.000 1.032 25 Q CA 0.198 56.126 55.803 0.210 0.000 0.746 25 Q CB 1.971 30.835 28.738 0.211 0.000 1.237 25 Q HN 1.156 nan 8.270 nan 0.000 0.475 26 G N 3.476 112.358 108.800 0.136 0.000 2.609 26 G HA2 -0.353 3.618 3.960 0.019 0.000 0.288 26 G HA3 -0.353 3.618 3.960 0.019 0.000 0.288 26 G C 0.157 175.141 174.900 0.140 0.000 1.211 26 G CA 0.444 45.616 45.100 0.120 0.000 0.963 26 G HN 0.772 nan 8.290 nan 0.000 0.541 27 D N 0.124 120.638 120.400 0.190 0.000 2.462 27 D HA 0.446 5.097 4.640 0.019 0.000 0.221 27 D C -0.052 176.356 176.300 0.180 0.000 1.173 27 D CA -0.234 53.860 54.000 0.157 0.000 0.831 27 D CB 0.018 40.895 40.800 0.129 0.000 1.001 27 D HN 0.195 nan 8.370 nan 0.000 0.499 28 F N 2.237 122.194 119.950 0.010 0.000 2.426 28 F HA 0.415 4.954 4.527 0.021 0.000 0.348 28 F C -2.182 173.567 175.800 -0.086 0.000 1.124 28 F CA -2.477 55.491 58.000 -0.052 0.000 1.008 28 F CB 1.964 40.920 39.000 -0.074 0.000 1.139 28 F HN -0.237 nan 8.300 nan 0.000 0.452 29 P HA 0.178 nan 4.420 nan 0.000 0.277 29 P C -1.085 176.076 177.300 -0.231 0.000 1.240 29 P CA -0.046 63.010 63.100 -0.073 0.000 0.798 29 P CB 1.156 32.794 31.700 -0.102 0.000 0.979 30 H N 0.033 119.141 119.070 0.063 0.000 2.768 30 H HA 0.702 5.268 4.556 0.017 0.000 0.371 30 H C -0.733 174.608 175.328 0.022 0.000 1.151 30 H CA -0.754 55.328 56.048 0.057 0.000 1.165 30 H CB 2.616 32.417 29.762 0.065 0.000 1.722 30 H HN 0.573 nan 8.280 nan 0.000 0.543 31 A N 2.628 125.518 122.820 0.118 0.000 2.520 31 A HA 0.679 5.011 4.320 0.019 0.000 0.298 31 A C -0.826 176.772 177.584 0.023 0.000 1.051 31 A CA -0.882 51.173 52.037 0.030 0.000 0.690 31 A CB 2.196 21.176 19.000 -0.033 0.000 1.281 31 A HN 0.855 nan 8.150 nan 0.000 0.402 32 R N 0.879 121.365 120.500 -0.023 0.000 2.663 32 R HA 0.639 4.990 4.340 0.019 0.000 0.267 32 R C -1.671 174.582 176.300 -0.078 0.000 1.038 32 R CA -0.769 55.329 56.100 -0.003 0.000 0.886 32 R CB 0.700 31.036 30.300 0.060 0.000 1.249 32 R HN 0.507 nan 8.270 nan 0.000 0.463 36 F N 2.509 122.536 119.950 0.127 0.000 2.482 36 F HA 0.775 5.315 4.527 0.022 0.000 0.331 36 F C -0.246 175.661 175.800 0.179 0.000 1.115 36 F CA -1.052 57.035 58.000 0.146 0.000 0.955 36 F CB 1.263 40.340 39.000 0.129 0.000 1.136 36 F HN 0.298 nan 8.300 nan 0.000 0.452 37 L N 2.458 123.913 121.223 0.386 0.000 2.331 37 L HA 0.611 4.962 4.340 0.019 0.000 0.268 37 L C -0.506 176.634 176.870 0.451 0.000 1.015 37 L CA -0.721 54.326 54.840 0.345 0.000 0.807 37 L CB 1.503 43.704 42.059 0.237 0.000 1.293 37 L HN 0.759 nan 8.230 nan 0.000 0.451 38 H N -2.678 116.550 119.070 0.264 0.000 3.012 38 H HA 0.676 5.243 4.556 0.018 0.000 0.367 38 H C -1.765 173.706 175.328 0.237 0.000 1.211 38 H CA -0.984 55.211 56.048 0.245 0.000 1.139 38 H CB 1.648 31.495 29.762 0.141 0.000 1.838 38 H HN 0.376 nan 8.280 nan 0.000 0.550 39 D N 2.081 122.605 120.400 0.207 0.000 2.454 39 D HA 0.399 5.051 4.640 0.019 0.000 0.247 39 D C 1.041 177.444 176.300 0.171 0.000 1.129 39 D CA 1.090 55.160 54.000 0.117 0.000 0.877 39 D CB 0.623 41.562 40.800 0.231 0.000 1.082 39 D HN 1.120 nan 8.370 nan 0.000 0.537 40 G N 2.977 111.897 108.800 0.200 0.000 2.583 40 G HA2 -0.302 3.669 3.960 0.019 0.000 0.292 40 G HA3 -0.302 3.669 3.960 0.019 0.000 0.292 40 G C 0.826 175.861 174.900 0.225 0.000 1.203 40 G CA 0.330 45.549 45.100 0.198 0.000 0.987 40 G HN 0.547 nan 8.290 nan 0.000 0.554 41 L N 1.535 122.823 121.223 0.109 0.000 2.592 41 L HA 0.222 4.573 4.340 0.019 0.000 0.227 41 L C 1.227 178.108 176.870 0.019 0.000 1.127 41 L CA 0.575 55.445 54.840 0.050 0.000 0.884 41 L CB -0.215 41.852 42.059 0.013 0.000 1.065 41 L HN 0.413 nan 8.230 nan 0.000 0.457 42 T N 2.253 116.826 114.554 0.032 0.000 2.832 42 T HA 0.443 4.804 4.350 0.019 0.000 0.296 42 T C 0.030 174.659 174.700 -0.118 0.000 0.968 42 T CA -0.068 61.983 62.100 -0.082 0.000 1.107 42 T CB 1.125 69.936 68.868 -0.095 0.000 0.916 42 T HN -0.001 nan 8.240 nan 0.000 0.517 43 L N 3.196 124.278 121.223 -0.236 0.000 2.334 43 L HA 0.610 4.962 4.340 0.019 0.000 0.272 43 L C -1.051 175.623 176.870 -0.328 0.000 1.020 43 L CA -1.098 53.679 54.840 -0.106 0.000 0.812 43 L CB 1.127 43.149 42.059 -0.062 0.000 1.264 43 L HN 0.617 nan 8.230 nan 0.000 0.439 44 Y N -0.065 120.383 120.300 0.247 0.000 2.406 44 Y HA 0.508 5.069 4.550 0.017 0.000 0.340 44 Y C 0.037 176.058 175.900 0.201 0.000 0.975 44 Y CA -0.661 57.550 58.100 0.185 0.000 1.056 44 Y CB 2.464 40.997 38.460 0.120 0.000 1.210 44 Y HN 0.383 nan 8.280 nan 0.000 0.448 45 T N 5.290 119.991 114.554 0.246 0.000 2.971 45 T HA 0.531 4.892 4.350 0.019 0.000 0.304 45 T C -3.098 171.600 174.700 -0.003 0.000 1.038 45 T CA -2.259 59.861 62.100 0.034 0.000 1.007 45 T CB 1.329 70.053 68.868 -0.241 0.000 1.055 45 T HN 0.217 nan 8.240 nan 0.000 0.451 46 P HA 0.526 nan 4.420 nan 0.000 0.282 46 P C -0.943 176.358 177.300 0.003 0.000 1.249 46 P CA -0.372 62.718 63.100 -0.016 0.000 0.806 46 P CB 1.401 33.248 31.700 0.245 0.000 0.984 53 K N -0.851 119.549 120.400 0.000 0.000 2.525 53 K HA 0.037 4.368 4.320 0.019 0.000 0.192 53 K C 0.444 177.042 176.600 -0.003 0.000 1.029 53 K CA 1.239 57.525 56.287 -0.001 0.000 1.029 53 K CB -0.248 32.252 32.500 -0.000 0.000 0.814 53 K HN 0.489 nan 8.250 nan 0.000 0.503 54 T N -1.424 113.128 114.554 -0.003 0.000 3.092 54 T HA 0.068 4.429 4.350 0.019 0.000 0.258 54 T C -0.060 174.636 174.700 -0.005 0.000 1.031 54 T CA -0.599 61.499 62.100 -0.004 0.000 0.925 54 T CB -0.173 68.694 68.868 -0.003 0.000 1.036 54 T HN 0.517 nan 8.240 nan 0.000 0.544 55 E N 0.991 121.187 120.200 -0.007 0.000 2.340 55 E HA 0.574 4.936 4.350 0.019 0.000 0.273 55 E C -1.208 175.385 176.600 -0.012 0.000 0.891 55 E CA -1.094 55.300 56.400 -0.010 0.000 0.757 55 E CB 1.611 31.304 29.700 -0.011 0.000 1.231 55 E HN 0.487 nan 8.360 nan 0.000 0.439 56 E N 1.189 121.382 120.200 -0.013 0.000 2.293 56 E HA 0.586 4.947 4.350 0.019 0.000 0.270 56 E C -1.195 175.395 176.600 -0.017 0.000 0.879 56 E CA -1.190 55.202 56.400 -0.014 0.000 0.756 56 E CB 2.193 31.886 29.700 -0.011 0.000 1.208 56 E HN 0.287 nan 8.360 nan 0.000 0.428 57 V N 2.055 121.957 119.914 -0.021 0.000 2.581 57 V HA 0.383 4.515 4.120 0.019 0.000 0.303 57 V C 0.201 176.287 176.094 -0.014 0.000 1.041 57 V CA -0.964 61.323 62.300 -0.022 0.000 0.907 57 V CB 1.576 33.376 31.823 -0.039 0.000 0.994 57 V HN 0.720 nan 8.190 nan 0.000 0.442 58 R N 3.073 123.570 120.500 -0.005 0.000 2.446 58 R HA 0.342 4.694 4.340 0.019 0.000 0.314 58 R C 0.364 176.665 176.300 0.002 0.000 1.003 58 R CA -0.059 56.043 56.100 0.002 0.000 1.018 58 R CB 0.071 30.379 30.300 0.013 0.000 0.945 58 R HN 0.881 nan 8.270 nan 0.000 0.419 59 R N 3.678 124.175 120.500 -0.005 0.000 2.401 59 R HA 0.025 4.377 4.340 0.019 0.000 0.299 59 R C -0.278 176.016 176.300 -0.009 0.000 1.064 59 R CA -0.112 55.980 56.100 -0.013 0.000 1.000 59 R CB 0.010 30.297 30.300 -0.023 0.000 0.973 59 R HN 0.794 nan 8.270 nan 0.000 0.438 60 N N 3.822 122.517 118.700 -0.009 0.000 2.491 60 N HA 0.293 5.044 4.740 0.019 0.000 0.274 60 N C -2.089 173.380 175.510 -0.068 0.000 1.023 60 N CA -2.225 50.822 53.050 -0.005 0.000 0.902 60 N CB 2.440 40.971 38.487 0.074 0.000 1.267 60 N HN 0.423 nan 8.380 nan 0.000 0.503 61 P HA 0.067 nan 4.420 nan 0.000 0.245 61 P C -0.479 176.681 177.300 -0.233 0.000 1.206 61 P CA 0.301 63.269 63.100 -0.221 0.000 0.781 61 P CB 0.114 31.655 31.700 -0.264 0.000 0.994 62 H N 1.428 120.502 119.070 0.007 0.000 3.017 62 H HA 0.223 4.790 4.556 0.019 0.000 0.276 62 H C 0.649 175.981 175.328 0.007 0.000 1.062 62 H CA -0.043 56.007 56.048 0.004 0.000 1.486 62 H CB 0.652 30.417 29.762 0.005 0.000 1.507 62 H HN 0.016 nan 8.280 nan 0.000 0.508 63 V N 0.952 120.922 119.914 0.093 0.000 3.001 63 V HA 0.517 4.648 4.120 0.019 0.000 0.314 63 V C -0.173 175.941 176.094 0.033 0.000 1.099 63 V CA -1.028 61.306 62.300 0.057 0.000 0.989 63 V CB 2.174 34.017 31.823 0.033 0.000 1.040 63 V HN 0.764 nan 8.190 nan 0.000 0.434 64 C N 3.049 122.360 119.300 0.018 0.000 2.364 64 C HA 0.844 5.316 4.460 0.019 0.000 0.324 64 C C -0.461 174.513 174.990 -0.027 0.000 1.234 64 C CA -0.062 58.952 59.018 -0.007 0.000 1.417 64 C CB 0.237 27.975 27.740 -0.004 0.000 2.101 64 C HN 0.923 nan 8.230 nan 0.000 0.466 65 V N 7.485 127.361 119.914 -0.064 0.000 2.495 65 V HA 0.510 4.641 4.120 0.019 0.000 0.298 65 V C -0.309 175.736 176.094 -0.082 0.000 1.031 65 V CA -0.421 61.810 62.300 -0.115 0.000 0.871 65 V CB 1.707 33.368 31.823 -0.270 0.000 0.988 65 V HN 0.749 nan 8.190 nan 0.000 0.432 66 L N 6.135 127.324 121.223 -0.055 0.000 2.305 66 L HA 0.682 5.033 4.340 0.019 0.000 0.284 66 L C -0.642 176.230 176.870 0.003 0.000 1.013 66 L CA -0.322 54.531 54.840 0.021 0.000 0.819 66 L CB 1.750 43.810 42.059 0.001 0.000 1.227 66 L HN 0.550 nan 8.230 nan 0.000 0.417 67 I N 2.342 122.936 120.570 0.039 0.000 2.571 67 I HA 0.609 4.790 4.170 0.019 0.000 0.289 67 I C 0.471 176.545 176.117 -0.072 0.000 1.115 67 I CA 0.152 61.445 61.300 -0.011 0.000 1.045 67 I CB 1.861 39.820 38.000 -0.069 0.000 1.238 67 I HN 0.760 nan 8.210 nan 0.000 0.424 68 G N 4.967 113.606 108.800 -0.269 0.000 2.229 68 G HA2 -0.291 3.680 3.960 0.019 0.000 0.189 68 G HA3 -0.291 3.680 3.960 0.019 0.000 0.189 68 G C -0.319 174.441 174.900 -0.234 0.000 1.000 68 G CA -0.144 44.535 45.100 -0.703 0.000 0.663 68 G HN 0.644 nan 8.290 nan 0.000 0.493 69 Y N 2.978 123.141 120.300 -0.228 0.000 2.680 69 Y HA 0.454 5.015 4.550 0.018 0.000 0.356 69 Y C 0.861 176.711 175.900 -0.084 0.000 1.122 69 Y CA 0.303 58.257 58.100 -0.243 0.000 1.509 69 Y CB 0.376 38.476 38.460 -0.600 0.000 1.245 69 Y HN 0.123 nan 8.280 nan 0.000 0.513 70 D N 1.748 121.967 120.400 -0.302 0.000 2.379 70 D HA 0.027 4.678 4.640 0.019 0.000 0.218 70 D C 0.206 176.324 176.300 -0.304 0.000 1.006 70 D CA 0.918 54.815 54.000 -0.172 0.000 0.893 70 D CB 0.438 41.242 40.800 0.008 0.000 1.019 70 D HN 0.479 nan 8.370 nan 0.000 0.503 71 S N -0.834 114.575 115.700 -0.485 0.000 2.656 71 S HA 0.410 4.891 4.470 0.019 0.000 0.273 71 S C -2.542 171.737 174.600 -0.535 0.000 1.168 71 S CA -0.966 57.010 58.200 -0.375 0.000 0.817 71 S CB 2.309 65.409 63.200 -0.167 0.000 1.146 71 S HN -0.285 nan 8.310 nan 0.000 0.475 72 P HA 0.161 nan 4.420 nan 0.000 0.229 72 P C 0.958 178.254 177.300 -0.007 0.000 1.160 72 P CA 1.038 64.108 63.100 -0.051 0.000 0.777 72 P CB -0.517 31.210 31.700 0.045 0.000 0.814 73 G N -0.780 107.988 108.800 -0.054 0.000 3.639 73 G HA2 0.192 4.163 3.960 0.019 0.000 0.279 73 G HA3 0.192 4.163 3.960 0.019 0.000 0.279 73 G C -0.188 174.706 174.900 -0.010 0.000 1.312 73 G CA 0.031 45.126 45.100 -0.009 0.000 1.355 73 G HN 0.112 nan 8.290 nan 0.000 0.595 74 S N -0.147 115.545 115.700 -0.014 0.000 2.473 74 S HA 0.677 5.158 4.470 0.019 0.000 0.307 74 S C 0.266 174.988 174.600 0.204 0.000 1.094 74 S CA -0.427 57.796 58.200 0.038 0.000 1.070 74 S CB 1.687 64.832 63.200 -0.091 0.000 1.019 74 S HN 0.567 nan 8.310 nan 0.000 0.480 75 A N 3.372 126.281 122.820 0.149 0.000 2.366 75 A HA 0.748 5.079 4.320 0.019 0.000 0.272 75 A C -0.366 177.333 177.584 0.192 0.000 1.135 75 A CA -0.322 51.790 52.037 0.125 0.000 0.804 75 A CB -0.331 18.692 19.000 0.039 0.000 1.064 75 A HN 0.773 nan 8.150 nan 0.000 0.499 76 F N 0.413 120.368 119.950 0.008 0.000 2.675 76 F HA 0.810 5.349 4.527 0.019 0.000 0.324 76 F C -1.231 174.542 175.800 -0.044 0.000 1.106 76 F CA -1.627 56.353 58.000 -0.034 0.000 0.970 76 F CB 1.099 40.110 39.000 0.018 0.000 1.385 76 F HN 0.354 nan 8.300 nan 0.000 0.489 77 L N 1.436 122.701 121.223 0.071 0.000 2.317 77 L HA 0.493 4.845 4.340 0.019 0.000 0.281 77 L C -0.575 176.309 176.870 0.023 0.000 1.024 77 L CA -0.649 54.156 54.840 -0.057 0.000 0.810 77 L CB 1.794 43.824 42.059 -0.048 0.000 1.240 77 L HN 0.776 nan 8.230 nan 0.000 0.427 78 E N 4.263 124.416 120.200 -0.078 0.000 2.145 78 E HA 0.506 4.867 4.350 0.019 0.000 0.270 78 E C -1.388 175.179 176.600 -0.055 0.000 0.906 78 E CA -0.550 55.836 56.400 -0.024 0.000 0.761 78 E CB 1.405 31.082 29.700 -0.038 0.000 1.116 78 E HN 0.494 nan 8.360 nan 0.000 0.408 79 I N 4.153 124.689 120.570 -0.057 0.000 2.418 79 I HA 0.279 4.460 4.170 0.019 0.000 0.287 79 I C -0.758 175.327 176.117 -0.054 0.000 1.008 79 I CA -0.791 60.467 61.300 -0.070 0.000 1.104 79 I CB 1.772 39.709 38.000 -0.106 0.000 1.264 79 I HN 0.457 nan 8.210 nan 0.000 0.438 80 N N 4.010 122.687 118.700 -0.038 0.000 2.408 80 N HA 0.758 5.509 4.740 0.019 0.000 0.280 80 N C -0.140 175.364 175.510 -0.010 0.000 1.002 80 N CA -0.313 52.726 53.050 -0.017 0.000 0.907 80 N CB 2.065 40.545 38.487 -0.012 0.000 1.161 80 N HN 0.792 nan 8.380 nan 0.000 0.488 81 G N 0.708 109.509 108.800 0.002 0.000 2.706 81 G HA2 0.541 4.512 3.960 0.019 0.000 0.307 81 G HA3 0.541 4.512 3.960 0.019 0.000 0.307 81 G C -1.762 173.143 174.900 0.009 0.000 1.307 81 G CA -0.661 44.439 45.100 0.000 0.000 0.790 81 G HN 0.340 nan 8.290 nan 0.000 0.503 82 L N 0.766 121.975 121.223 -0.023 0.000 2.313 82 L HA 0.723 5.074 4.340 0.019 0.000 0.283 82 L C 0.449 177.283 176.870 -0.060 0.000 1.013 82 L CA -0.855 53.950 54.840 -0.058 0.000 0.816 82 L CB 1.868 43.886 42.059 -0.069 0.000 1.236 82 L HN 0.702 nan 8.230 nan 0.000 0.419 83 A N 2.533 125.316 122.820 -0.062 0.000 2.312 83 A HA 0.894 5.225 4.320 0.019 0.000 0.328 83 A C -0.163 177.394 177.584 -0.045 0.000 1.158 83 A CA -0.291 51.721 52.037 -0.041 0.000 0.821 83 A CB 1.235 20.226 19.000 -0.015 0.000 1.170 83 A HN 0.733 nan 8.150 nan 0.000 0.490 84 S N 0.725 116.408 115.700 -0.029 0.000 2.656 84 S HA 0.681 5.163 4.470 0.019 0.000 0.273 84 S C -1.058 173.539 174.600 -0.004 0.000 1.168 84 S CA -0.785 57.403 58.200 -0.021 0.000 0.817 84 S CB 0.528 63.716 63.200 -0.020 0.000 1.146 84 S HN 0.624 nan 8.310 nan 0.000 0.475 85 L N 1.535 122.756 121.223 -0.003 0.000 2.290 85 L HA 0.539 4.891 4.340 0.019 0.000 0.284 85 L C 0.094 176.976 176.870 0.020 0.000 1.078 85 L CA -0.448 54.392 54.840 0.000 0.000 0.815 85 L CB 0.991 43.042 42.059 -0.012 0.000 1.162 85 L HN 0.790 nan 8.230 nan 0.000 0.435 86 E N 2.842 123.067 120.200 0.041 0.000 2.180 86 E HA 0.053 4.414 4.350 0.019 0.000 0.283 86 E C 0.240 176.855 176.600 0.024 0.000 1.061 86 E CA 0.143 56.587 56.400 0.074 0.000 0.861 86 E CB 0.794 30.591 29.700 0.162 0.000 1.056 86 E HN 0.400 nan 8.360 nan 0.000 0.407 87 E N 3.032 123.248 120.200 0.026 0.000 2.364 87 E HA -0.021 4.340 4.350 0.019 0.000 0.196 87 E C -0.255 176.352 176.600 0.012 0.000 0.990 87 E CA 0.050 56.457 56.400 0.011 0.000 0.886 87 E CB 0.212 29.919 29.700 0.010 0.000 0.866 87 E HN 0.609 nan 8.360 nan 0.000 0.493 88 D N 2.127 122.537 120.400 0.017 0.000 2.434 88 D HA -0.073 4.578 4.640 0.019 0.000 0.252 88 D C 0.783 177.088 176.300 0.008 0.000 1.185 88 D CA 0.226 54.232 54.000 0.010 0.000 0.886 88 D CB 0.936 41.741 40.800 0.009 0.000 1.148 88 D HN -0.080 nan 8.370 nan 0.000 0.483 89 E N 2.115 122.321 120.200 0.010 0.000 2.106 89 E HA -0.102 4.260 4.350 0.019 0.000 0.192 89 E C 1.899 178.511 176.600 0.021 0.000 0.984 89 E CA 0.613 57.024 56.400 0.018 0.000 0.806 89 E CB -0.073 29.631 29.700 0.006 0.000 0.750 89 E HN 0.400 nan 8.360 nan 0.000 0.458 90 S N 0.759 116.464 115.700 0.008 0.000 2.383 90 S HA -0.105 4.376 4.470 0.019 0.000 0.227 90 S C 1.986 176.586 174.600 -0.001 0.000 1.026 90 S CA 0.683 58.886 58.200 0.005 0.000 0.981 90 S CB -0.084 63.115 63.200 -0.002 0.000 0.818 90 S HN 0.105 nan 8.310 nan 0.000 0.472 91 I N 1.734 122.288 120.570 -0.026 0.000 2.233 91 I HA -0.095 4.086 4.170 0.019 0.000 0.243 91 I C 2.171 178.269 176.117 -0.032 0.000 1.093 91 I CA 1.321 62.566 61.300 -0.091 0.000 1.380 91 I CB -0.405 37.490 38.000 -0.176 0.000 1.067 91 I HN 0.119 nan 8.210 nan 0.000 0.413 92 K N -0.083 120.341 120.400 0.040 0.000 2.147 92 K HA -0.191 4.140 4.320 0.019 0.000 0.205 92 K C 2.263 179.061 176.600 0.330 0.000 1.049 92 K CA 1.525 57.926 56.287 0.189 0.000 0.936 92 K CB -0.217 32.389 32.500 0.177 0.000 0.722 92 K HN 0.224 nan 8.250 nan 0.000 0.446 93 E N 0.667 120.971 120.200 0.174 0.000 2.107 93 E HA -0.139 4.222 4.350 0.019 0.000 0.191 93 E C 2.348 179.057 176.600 0.182 0.000 0.982 93 E CA 1.295 57.789 56.400 0.157 0.000 0.809 93 E CB -0.148 29.589 29.700 0.062 0.000 0.756 93 E HN 0.509 nan 8.360 nan 0.000 0.459 94 R N 0.346 120.911 120.500 0.109 0.000 2.115 94 R HA 0.140 4.491 4.340 0.019 0.000 0.230 94 R C 2.422 178.784 176.300 0.102 0.000 1.111 94 R CA 1.587 57.730 56.100 0.072 0.000 0.976 94 R CB -1.141 29.160 30.300 0.001 0.000 0.870 94 R HN 0.579 nan 8.270 nan 0.000 0.445 95 I N -1.428 119.237 120.570 0.159 0.000 2.233 95 I HA -0.206 3.975 4.170 0.019 0.000 0.243 95 I C 2.704 178.988 176.117 0.278 0.000 1.093 95 I CA 1.131 62.560 61.300 0.214 0.000 1.380 95 I CB -0.269 37.890 38.000 0.266 0.000 1.067 95 I HN 0.579 nan 8.210 nan 0.000 0.413 96 W N 2.362 123.739 121.300 0.128 0.000 2.338 96 W HA -0.295 4.372 4.660 0.012 0.000 0.304 96 W C 2.446 178.941 176.519 -0.039 0.000 1.212 96 W CA 2.377 59.681 57.345 -0.069 0.000 1.264 96 W CB -0.145 29.178 29.460 -0.229 0.000 1.142 96 W HN 0.247 nan 8.180 nan 0.000 0.512 97 E N 0.454 120.771 120.200 0.195 0.000 2.338 97 E HA -0.221 4.140 4.350 0.019 0.000 0.197 97 E C 1.566 178.149 176.600 -0.028 0.000 1.007 97 E CA 1.947 58.394 56.400 0.078 0.000 0.849 97 E CB -1.676 28.089 29.700 0.109 0.000 0.774 97 E HN 0.650 nan 8.360 nan 0.000 0.506 98 N N 0.302 118.989 118.700 -0.021 0.000 2.454 98 N HA 0.240 4.992 4.740 0.019 0.000 0.177 98 N C 2.133 177.585 175.510 -0.097 0.000 1.049 98 N CA 0.890 53.916 53.050 -0.040 0.000 0.887 98 N CB -0.244 38.246 38.487 0.007 0.000 1.095 98 N HN 0.708 nan 8.380 nan 0.000 0.446 99 I N -4.278 116.214 120.570 -0.129 0.000 3.035 99 I HA 0.448 4.629 4.170 0.019 0.000 0.271 99 I C 1.254 177.130 176.117 -0.401 0.000 1.190 99 I CA 0.880 62.067 61.300 -0.188 0.000 1.472 99 I CB 0.444 38.397 38.000 -0.079 0.000 1.116 99 I HN 0.212 nan 8.210 nan 0.000 0.443 100 S N 1.290 116.619 115.700 -0.618 0.000 2.252 100 S HA 0.666 5.147 4.470 0.019 0.000 0.180 100 S C 1.127 175.360 174.600 -0.611 0.000 1.534 100 S CA -0.109 57.561 58.200 -0.883 0.000 1.141 100 S CB 0.277 62.444 63.200 -1.722 0.000 1.122 100 S HN 0.347 nan 8.310 nan 0.000 0.475 101 K N 0.307 120.448 120.400 -0.431 0.000 2.001 101 K HA 0.089 4.420 4.320 0.019 0.000 0.208 101 K C 1.615 178.102 176.600 -0.188 0.000 1.048 101 K CA 1.718 57.852 56.287 -0.255 0.000 0.932 101 K CB -1.696 nan 32.500 nan 0.000 0.715 101 K HN 0.798 nan 8.250 nan 0.000 0.437 102 D N -1.305 118.939 120.400 -0.260 0.000 2.378 102 D HA 0.191 4.843 4.640 0.019 0.000 0.227 102 D C 0.248 176.611 176.300 0.106 0.000 1.012 102 D CA 0.189 54.119 54.000 -0.116 0.000 0.905 102 D CB -0.265 40.460 40.800 -0.126 0.000 0.895 102 D HN 0.537 nan 8.370 nan 0.000 0.532 103 W N -2.408 118.841 121.300 -0.086 0.000 2.706 103 W HA 0.637 5.306 4.660 0.015 0.000 0.346 103 W C 0.342 176.968 176.519 0.178 0.000 1.071 103 W CA -1.434 55.917 57.345 0.010 0.000 1.206 103 W CB 0.806 30.239 29.460 -0.046 0.000 1.413 103 W HN 0.158 nan 8.180 nan 0.000 0.542 104 F N -0.326 119.891 119.950 0.445 0.000 2.775 104 F HA 0.567 5.105 4.527 0.019 0.000 0.313 104 F C 0.472 176.394 175.800 0.204 0.000 1.121 104 F CA 0.336 58.493 58.000 0.261 0.000 1.206 104 F CB -0.476 38.617 39.000 0.154 0.000 1.052 104 F HN 0.375 nan 8.300 nan 0.000 0.524 113 V N 2.934 122.703 119.914 -0.241 0.000 2.732 113 V HA 0.971 5.102 4.120 0.019 0.000 0.310 113 V C -1.299 174.522 176.094 -0.455 0.000 1.053 113 V CA -0.794 61.333 62.300 -0.288 0.000 0.957 113 V CB 1.749 33.506 31.823 -0.110 0.000 1.018 113 V HN 0.442 nan 8.190 nan 0.000 0.452 114 V N 4.979 124.697 119.914 -0.327 0.000 2.531 114 V HA 0.506 4.637 4.120 0.019 0.000 0.301 114 V C -0.418 175.651 176.094 -0.042 0.000 1.034 114 V CA -0.497 61.678 62.300 -0.208 0.000 0.865 114 V CB 1.660 33.372 31.823 -0.186 0.000 0.995 114 V HN 0.782 nan 8.190 nan 0.000 0.424 115 I N 4.296 124.873 120.570 0.012 0.000 2.342 115 I HA 0.412 4.593 4.170 0.019 0.000 0.291 115 I C 0.190 176.353 176.117 0.077 0.000 1.010 115 I CA -0.338 60.986 61.300 0.039 0.000 1.308 115 I CB 1.279 39.307 38.000 0.045 0.000 1.400 115 I HN 0.635 nan 8.210 nan 0.000 0.488 116 K N 7.327 127.745 120.400 0.031 0.000 2.185 116 K HA 0.613 4.944 4.320 0.019 0.000 0.269 116 K C -1.158 175.372 176.600 -0.116 0.000 0.987 116 K CA -0.498 55.728 56.287 -0.101 0.000 0.865 116 K CB 1.110 33.585 32.500 -0.042 0.000 1.090 116 K HN 0.522 nan 8.250 nan 0.000 0.450 117 I N 4.722 125.182 120.570 -0.184 0.000 2.382 117 I HA 0.193 4.374 4.170 0.019 0.000 0.286 117 I C -0.710 175.316 176.117 -0.152 0.000 1.002 117 I CA -1.119 60.108 61.300 -0.121 0.000 1.135 117 I CB 1.931 39.884 38.000 -0.079 0.000 1.288 117 I HN 0.248 nan 8.210 nan 0.000 0.448 118 V N 8.516 128.367 119.914 -0.104 0.000 2.383 118 V HA 0.332 4.463 4.120 0.019 0.000 0.275 118 V C -2.161 173.899 176.094 -0.057 0.000 1.036 118 V CA -1.670 60.581 62.300 -0.081 0.000 0.889 118 V CB 1.148 32.938 31.823 -0.056 0.000 0.985 118 V HN 0.534 nan 8.190 nan 0.000 0.459 119 P HA 0.369 nan 4.420 nan 0.000 0.279 119 P C 0.158 177.443 177.300 -0.026 0.000 1.239 119 P CA -0.309 62.765 63.100 -0.044 0.000 0.789 119 P CB 1.339 33.009 31.700 -0.049 0.000 0.933 120 E N 0.366 120.556 120.200 -0.017 0.000 2.364 120 E HA 0.048 4.409 4.350 0.019 0.000 0.203 120 E C 0.363 176.954 176.600 -0.014 0.000 0.888 120 E CA 0.194 56.590 56.400 -0.008 0.000 0.989 120 E CB 0.677 30.382 29.700 0.008 0.000 0.985 120 E HN 0.452 nan 8.360 nan 0.000 0.499 121 Q N 1.022 120.809 119.800 -0.021 0.000 2.315 121 Q HA 0.441 4.793 4.340 0.019 0.000 0.273 121 Q C -1.744 174.231 176.000 -0.040 0.000 1.053 121 Q CA -0.381 55.404 55.803 -0.029 0.000 0.817 121 Q CB 1.744 30.466 28.738 -0.027 0.000 1.326 121 Q HN 0.041 nan 8.270 nan 0.000 0.423 122 I N 3.424 123.967 120.570 -0.046 0.000 2.466 122 I HA 0.534 4.715 4.170 0.019 0.000 0.289 122 I C -0.636 175.440 176.117 -0.069 0.000 1.026 122 I CA -0.750 60.514 61.300 -0.059 0.000 1.078 122 I CB 2.044 40.010 38.000 -0.057 0.000 1.249 122 I HN 0.510 nan 8.210 nan 0.000 0.429 123 R N 5.847 126.293 120.500 -0.089 0.000 2.670 123 R HA 0.667 5.018 4.340 0.019 0.000 0.289 123 R C -0.933 175.271 176.300 -0.160 0.000 0.965 123 R CA -0.904 55.129 56.100 -0.112 0.000 0.899 123 R CB 2.855 33.086 30.300 -0.115 0.000 1.173 123 R HN 0.525 nan 8.270 nan 0.000 0.456 124 I N 4.623 125.099 120.570 -0.157 0.000 2.312 124 I HA 0.248 4.429 4.170 0.019 0.000 0.291 124 I C -0.125 175.826 176.117 -0.276 0.000 1.031 124 I CA -0.252 60.928 61.300 -0.199 0.000 1.293 124 I CB 0.658 38.584 38.000 -0.122 0.000 1.403 124 I HN 0.296 nan 8.210 nan 0.000 0.484 125 L N 6.240 127.159 121.223 -0.508 0.000 2.313 125 L HA 0.593 4.944 4.340 0.019 0.000 0.268 125 L C -0.128 176.475 176.870 -0.445 0.000 1.010 125 L CA -0.793 53.710 54.840 -0.561 0.000 0.814 125 L CB 1.686 43.211 42.059 -0.889 0.000 1.304 125 L HN 0.554 nan 8.230 nan 0.000 0.441 126 N N 0.000 118.594 118.700 -0.177 0.000 1.763 126 N HA 0.000 4.751 4.740 0.019 0.000 0.220 126 N CA 0.000 53.060 53.050 0.016 0.000 0.885 126 N CB 0.000 38.487 38.487 0.001 0.000 1.341 126 N HN 0.000 nan 8.380 nan 0.000 0.667