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 2vn2_1_C DATA FIRST_RESID 2 DATA SEQUENCE EKKKVAEWLA QGSIAVPKLL LGHYKQLGLG EGELVLLLHM QSFFEEGVLF DATA SEQUENCE PTPAELAERM TVSAAECMEM VRRLLQKGMI AIEEXXXXXX XXXEKYTLEP DATA SEQUENCE LWEKLVHHLY TQAAQQGEL 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 0.000 176.518 176.600 -0.136 0.000 1.382 2 E CA 0.000 56.349 56.400 -0.085 0.000 0.976 2 E CB 0.000 29.643 29.700 -0.095 0.000 0.812 3 K N 1.867 122.202 120.400 -0.108 0.000 2.137 3 K HA 0.001 4.322 4.320 0.000 0.000 0.202 3 K C 1.517 178.029 176.600 -0.146 0.000 1.052 3 K CA 0.680 56.900 56.287 -0.110 0.000 0.961 3 K CB 0.173 32.633 32.500 -0.067 0.000 0.741 3 K HN 0.176 nan 8.250 nan 0.000 0.452 4 K N 1.399 121.713 120.400 -0.144 0.000 2.097 4 K HA -0.152 4.168 4.320 0.000 0.000 0.206 4 K C 1.956 178.408 176.600 -0.248 0.000 1.049 4 K CA 1.328 57.525 56.287 -0.150 0.000 0.933 4 K CB 0.024 32.453 32.500 -0.118 0.000 0.717 4 K HN -0.114 nan 8.250 nan 0.000 0.442 5 K N 0.102 120.285 120.400 -0.361 0.000 2.025 5 K HA -0.053 4.267 4.320 0.000 0.000 0.207 5 K C 1.718 177.691 176.600 -1.045 0.000 1.049 5 K CA 1.018 56.891 56.287 -0.690 0.000 0.933 5 K CB -0.199 31.860 32.500 -0.735 0.000 0.714 5 K HN -0.096 nan 8.250 nan 0.000 0.438 6 V N 0.972 120.460 119.914 -0.710 0.000 2.332 6 V HA -0.286 3.834 4.120 0.000 0.000 0.248 6 V C 2.287 178.284 176.094 -0.161 0.000 1.055 6 V CA 2.070 64.151 62.300 -0.365 0.000 1.038 6 V CB -0.927 30.830 31.823 -0.111 0.000 0.651 6 V HN 0.462 nan 8.190 nan 0.000 0.450 7 A N -0.752 121.972 122.820 -0.160 0.000 1.908 7 A HA -0.282 4.038 4.320 0.000 0.000 0.218 7 A C 2.246 179.790 177.584 -0.068 0.000 1.181 7 A CA 2.044 54.033 52.037 -0.081 0.000 0.627 7 A CB -0.545 18.406 19.000 -0.083 0.000 0.818 7 A HN 0.603 nan 8.150 nan 0.000 0.445 8 E N -1.189 118.921 120.200 -0.149 0.000 2.058 8 E HA -0.225 4.125 4.350 0.000 0.000 0.194 8 E C 1.869 178.506 176.600 0.061 0.000 0.997 8 E CA 1.420 57.769 56.400 -0.087 0.000 0.801 8 E CB -0.171 29.416 29.700 -0.189 0.000 0.746 8 E HN 0.840 nan 8.360 nan 0.000 0.450 9 W N 0.565 121.863 121.300 -0.004 0.000 2.379 9 W HA -0.145 4.515 4.660 -0.000 0.000 0.307 9 W C 2.213 178.729 176.519 -0.006 0.000 1.200 9 W CA 0.313 57.654 57.345 -0.006 0.000 1.297 9 W CB -1.376 28.081 29.460 -0.006 0.000 1.140 9 W HN 0.227 nan 8.180 nan 0.000 0.507 10 L N 1.468 122.825 121.223 0.224 0.000 2.089 10 L HA -0.134 4.206 4.340 0.000 0.000 0.213 10 L C 1.852 178.770 176.870 0.080 0.000 1.079 10 L CA 2.651 57.563 54.840 0.120 0.000 0.758 10 L CB -1.374 40.733 42.059 0.080 0.000 0.891 10 L HN -0.082 nan 8.230 nan 0.000 0.433 11 A N -1.661 121.201 122.820 0.069 0.000 2.307 11 A HA 0.069 4.389 4.320 0.000 0.000 0.218 11 A C 1.969 179.584 177.584 0.052 0.000 1.228 11 A CA 0.476 52.541 52.037 0.047 0.000 0.857 11 A CB -0.340 18.676 19.000 0.028 0.000 0.897 11 A HN 0.544 nan 8.150 nan 0.000 0.495 12 Q N -0.157 119.687 119.800 0.072 0.000 2.167 12 Q HA 0.294 4.634 4.340 0.000 0.000 0.202 12 Q C 1.038 177.060 176.000 0.036 0.000 0.970 12 Q CA 1.328 57.169 55.803 0.063 0.000 0.855 12 Q CB -0.087 28.700 28.738 0.081 0.000 0.911 12 Q HN 0.990 nan 8.270 nan 0.000 0.438 13 G N -1.687 107.133 108.800 0.032 0.000 2.592 13 G HA2 -0.030 3.930 3.960 0.000 0.000 0.684 13 G HA3 -0.030 3.930 3.960 0.000 0.000 0.684 13 G C -0.890 174.016 174.900 0.010 0.000 1.291 13 G CA -0.420 44.693 45.100 0.020 0.000 0.891 13 G HN 0.163 nan 8.290 nan 0.000 0.544 14 S N -1.068 114.636 115.700 0.006 0.000 2.564 14 S HA 0.716 5.186 4.470 0.000 0.000 0.274 14 S C -0.473 174.126 174.600 -0.000 0.000 1.124 14 S CA -0.545 57.654 58.200 -0.002 0.000 0.869 14 S CB 1.736 64.938 63.200 0.002 0.000 1.105 14 S HN 0.772 nan 8.310 nan 0.000 0.472 15 I N 2.367 122.931 120.570 -0.011 0.000 2.353 15 I HA 0.490 4.660 4.170 0.000 0.000 0.293 15 I C 0.377 176.499 176.117 0.009 0.000 0.992 15 I CA -0.037 61.263 61.300 -0.001 0.000 1.268 15 I CB 1.231 39.214 38.000 -0.028 0.000 1.387 15 I HN 0.721 nan 8.210 nan 0.000 0.478 16 A N 6.720 129.556 122.820 0.027 0.000 2.309 16 A HA 0.586 4.907 4.320 0.000 0.000 0.290 16 A C -0.458 177.160 177.584 0.056 0.000 1.206 16 A CA -0.381 51.674 52.037 0.029 0.000 0.850 16 A CB 0.297 19.309 19.000 0.020 0.000 1.118 16 A HN 0.459 nan 8.150 nan 0.000 0.523 17 V N 6.142 126.088 119.914 0.054 0.000 2.311 17 V HA 0.243 4.363 4.120 0.000 0.000 0.275 17 V C -2.071 174.085 176.094 0.103 0.000 1.022 17 V CA -1.367 60.986 62.300 0.090 0.000 0.830 17 V CB 0.956 32.805 31.823 0.042 0.000 1.012 17 V HN 0.849 nan 8.190 nan 0.000 0.452 18 P HA 0.039 nan 4.420 nan 0.000 0.260 18 P C 0.875 178.262 177.300 0.144 0.000 1.172 18 P CA 0.178 63.352 63.100 0.123 0.000 0.760 18 P CB 0.494 32.284 31.700 0.150 0.000 0.773 19 K N 1.921 122.384 120.400 0.105 0.000 2.160 19 K HA -0.157 4.163 4.320 0.000 0.000 0.206 19 K C 1.738 178.438 176.600 0.166 0.000 1.047 19 K CA 1.199 57.552 56.287 0.110 0.000 0.930 19 K CB -0.286 32.259 32.500 0.075 0.000 0.720 19 K HN 0.443 nan 8.250 nan 0.000 0.450 20 L N 0.386 121.728 121.223 0.197 0.000 2.046 20 L HA -0.211 4.129 4.340 0.000 0.000 0.208 20 L C 2.399 179.494 176.870 0.375 0.000 1.077 20 L CA 0.623 55.642 54.840 0.299 0.000 0.747 20 L CB -0.420 41.754 42.059 0.191 0.000 0.896 20 L HN 0.195 nan 8.230 nan 0.000 0.432 21 L N -0.251 121.169 121.223 0.329 0.000 1.994 21 L HA -0.223 4.117 4.340 0.000 0.000 0.208 21 L C 2.370 179.430 176.870 0.315 0.000 1.071 21 L CA 1.600 56.629 54.840 0.314 0.000 0.745 21 L CB -0.697 41.545 42.059 0.305 0.000 0.892 21 L HN 0.061 nan 8.230 nan 0.000 0.431 22 L N 0.185 121.560 121.223 0.254 0.000 2.051 22 L HA -0.160 4.180 4.340 0.000 0.000 0.214 22 L C 2.282 179.314 176.870 0.270 0.000 1.076 22 L CA 2.216 57.222 54.840 0.276 0.000 0.758 22 L CB -1.554 40.597 42.059 0.153 0.000 0.890 22 L HN 0.424 nan 8.230 nan 0.000 0.433 23 G N -3.090 105.784 108.800 0.123 0.000 2.744 23 G HA2 -0.128 3.832 3.960 0.000 0.000 0.211 23 G HA3 -0.128 3.832 3.960 0.000 0.000 0.211 23 G C 1.070 175.695 174.900 -0.458 0.000 1.143 23 G CA 0.531 45.538 45.100 -0.154 0.000 0.788 23 G HN 0.646 nan 8.290 nan 0.000 0.534 24 H N -1.821 117.247 119.070 -0.003 0.000 3.540 24 H HA 0.035 4.591 4.556 -0.000 0.000 0.259 24 H C 1.616 176.829 175.328 -0.192 0.000 1.197 24 H CA -0.055 55.931 56.048 -0.104 0.000 1.136 24 H CB 0.140 29.890 29.762 -0.020 0.000 1.605 24 H HN 0.540 nan 8.280 nan 0.000 0.657 25 Y N 2.035 122.342 120.300 0.011 0.000 2.256 25 Y HA -0.155 4.395 4.550 -0.000 0.000 0.288 25 Y C 2.268 178.131 175.900 -0.062 0.000 1.155 25 Y CA 1.444 59.519 58.100 -0.042 0.000 1.203 25 Y CB -0.167 38.267 38.460 -0.043 0.000 0.980 25 Y HN -0.070 nan 8.280 nan 0.000 0.530 26 K N 0.861 120.850 120.400 -0.685 0.000 2.103 26 K HA -0.196 4.124 4.320 0.000 0.000 0.204 26 K C 1.796 178.273 176.600 -0.204 0.000 1.052 26 K CA 1.629 57.661 56.287 -0.426 0.000 0.945 26 K CB -0.210 31.978 32.500 -0.520 0.000 0.722 26 K HN 0.516 nan 8.250 nan 0.000 0.443 27 Q N 0.242 119.913 119.800 -0.215 0.000 2.291 27 Q HA -0.063 4.277 4.340 0.000 0.000 0.206 27 Q C 1.408 177.302 176.000 -0.177 0.000 0.976 27 Q CA 0.697 56.404 55.803 -0.161 0.000 0.875 27 Q CB 0.138 28.782 28.738 -0.157 0.000 0.927 27 Q HN 0.157 nan 8.270 nan 0.000 0.450 28 L N -1.201 119.918 121.223 -0.172 0.000 2.591 28 L HA 0.205 4.545 4.340 0.000 0.000 0.228 28 L C 1.145 177.990 176.870 -0.042 0.000 1.133 28 L CA 1.257 56.032 54.840 -0.108 0.000 0.880 28 L CB -0.223 41.785 42.059 -0.086 0.000 1.033 28 L HN 0.328 nan 8.230 nan 0.000 0.450 29 G N -0.573 108.206 108.800 -0.035 0.000 2.131 29 G HA2 -0.238 3.722 3.960 0.000 0.000 0.223 29 G HA3 -0.238 3.722 3.960 0.000 0.000 0.223 29 G C 0.192 175.101 174.900 0.015 0.000 0.990 29 G CA 0.124 45.219 45.100 -0.008 0.000 0.671 29 G HN 0.268 nan 8.290 nan 0.000 0.521 30 L N 0.524 121.779 121.223 0.053 0.000 2.343 30 L HA 0.746 5.086 4.340 0.000 0.000 0.275 30 L C 1.199 178.176 176.870 0.178 0.000 1.056 30 L CA -0.358 54.541 54.840 0.098 0.000 0.804 30 L CB 1.553 43.677 42.059 0.110 0.000 1.203 30 L HN 0.189 nan 8.230 nan 0.000 0.440 31 G N 0.337 109.200 108.800 0.106 0.000 2.488 31 G HA2 0.341 4.301 3.960 0.000 0.000 0.318 31 G HA3 0.341 4.301 3.960 0.000 0.000 0.318 31 G C 0.264 175.191 174.900 0.044 0.000 1.188 31 G CA -0.312 44.860 45.100 0.120 0.000 0.944 31 G HN 0.697 nan 8.290 nan 0.000 0.495 32 E N 0.298 120.518 120.200 0.035 0.000 2.097 32 E HA -0.102 4.248 4.350 0.000 0.000 0.196 32 E C 2.597 179.121 176.600 -0.127 0.000 1.000 32 E CA 1.756 58.080 56.400 -0.127 0.000 0.804 32 E CB -0.399 29.276 29.700 -0.041 0.000 0.740 32 E HN 0.537 nan 8.360 nan 0.000 0.454 33 G N 0.522 109.284 108.800 -0.062 0.000 2.440 33 G HA2 -0.329 3.631 3.960 0.000 0.000 0.218 33 G HA3 -0.329 3.631 3.960 0.000 0.000 0.218 33 G C 1.385 176.241 174.900 -0.074 0.000 1.154 33 G CA 1.036 46.103 45.100 -0.055 0.000 0.767 33 G HN 0.271 nan 8.290 nan 0.000 0.552 34 E N -0.427 119.727 120.200 -0.078 0.000 2.046 34 E HA -0.031 4.319 4.350 0.000 0.000 0.190 34 E C 2.372 178.889 176.600 -0.137 0.000 0.982 34 E CA 0.506 56.853 56.400 -0.087 0.000 0.800 34 E CB -0.226 29.436 29.700 -0.062 0.000 0.756 34 E HN 0.268 nan 8.360 nan 0.000 0.449 35 L N 1.020 122.124 121.223 -0.199 0.000 1.991 35 L HA -0.273 4.067 4.340 0.000 0.000 0.221 35 L C 2.253 178.979 176.870 -0.239 0.000 1.079 35 L CA 1.738 56.405 54.840 -0.288 0.000 0.778 35 L CB -0.641 41.080 42.059 -0.563 0.000 0.893 35 L HN 0.001 nan 8.230 nan 0.000 0.437 36 V N -0.742 119.041 119.914 -0.218 0.000 2.332 36 V HA -0.285 3.835 4.120 0.000 0.000 0.248 36 V C 2.469 178.446 176.094 -0.196 0.000 1.055 36 V CA 1.713 63.876 62.300 -0.229 0.000 1.038 36 V CB -0.804 30.912 31.823 -0.178 0.000 0.651 36 V HN 0.567 nan 8.190 nan 0.000 0.450 37 L N -0.088 121.088 121.223 -0.079 0.000 2.012 37 L HA -0.178 4.162 4.340 0.000 0.000 0.210 37 L C 2.209 179.026 176.870 -0.088 0.000 1.073 37 L CA 1.924 56.755 54.840 -0.014 0.000 0.748 37 L CB -0.623 41.405 42.059 -0.052 0.000 0.891 37 L HN 0.230 nan 8.230 nan 0.000 0.431 38 L N -1.324 119.811 121.223 -0.146 0.000 2.127 38 L HA -0.245 4.095 4.340 0.000 0.000 0.211 38 L C 2.473 179.241 176.870 -0.171 0.000 1.089 38 L CA 1.144 55.881 54.840 -0.171 0.000 0.757 38 L CB -0.606 41.347 42.059 -0.177 0.000 0.899 38 L HN 0.342 nan 8.230 nan 0.000 0.434 39 L N -1.547 119.559 121.223 -0.194 0.000 2.072 39 L HA -0.173 4.167 4.340 0.000 0.000 0.205 39 L C 2.757 179.504 176.870 -0.205 0.000 1.079 39 L CA 0.885 55.599 54.840 -0.210 0.000 0.752 39 L CB -0.987 40.906 42.059 -0.277 0.000 0.906 39 L HN 0.332 nan 8.230 nan 0.000 0.436 40 H N -0.421 118.585 119.070 -0.108 0.000 2.353 40 H HA -0.172 4.384 4.556 0.000 0.000 0.300 40 H C 2.316 177.623 175.328 -0.035 0.000 1.090 40 H CA 1.615 57.620 56.048 -0.072 0.000 1.327 40 H CB -0.227 29.536 29.762 0.001 0.000 1.383 40 H HN 0.263 nan 8.280 nan 0.000 0.508 41 M N 0.367 119.948 119.600 -0.031 0.000 2.073 41 M HA -0.250 4.230 4.480 0.000 0.000 0.258 41 M C 2.509 178.320 176.300 -0.816 0.000 1.070 41 M CA 1.876 56.953 55.300 -0.373 0.000 1.103 41 M CB -0.022 32.262 32.600 -0.525 0.000 1.321 41 M HN 0.088 nan 8.290 nan 0.000 0.405 42 Q N -0.536 118.918 119.800 -0.576 0.000 2.096 42 Q HA -0.184 4.156 4.340 0.000 0.000 0.204 42 Q C 2.087 178.014 176.000 -0.122 0.000 0.982 42 Q CA 2.444 58.042 55.803 -0.340 0.000 0.850 42 Q CB -0.532 28.172 28.738 -0.057 0.000 0.901 42 Q HN 0.483 nan 8.270 nan 0.000 0.422 43 S N -1.325 114.304 115.700 -0.117 0.000 2.371 43 S HA -0.057 4.413 4.470 0.000 0.000 0.224 43 S C 1.568 176.113 174.600 -0.092 0.000 1.029 43 S CA 0.833 58.980 58.200 -0.089 0.000 0.978 43 S CB -0.401 62.719 63.200 -0.132 0.000 0.833 43 S HN 0.469 nan 8.310 nan 0.000 0.466 44 F N 1.224 121.154 119.950 -0.034 0.000 2.126 44 F HA -0.043 4.484 4.527 0.000 0.000 0.299 44 F C 1.964 177.892 175.800 0.213 0.000 1.096 44 F CA 1.174 59.210 58.000 0.061 0.000 1.255 44 F CB -0.671 38.360 39.000 0.052 0.000 0.997 44 F HN 0.247 nan 8.300 nan 0.000 0.479 45 F N 0.644 120.754 119.950 0.266 0.000 2.091 45 F HA -0.206 4.321 4.527 -0.000 0.000 0.299 45 F C 2.342 178.223 175.800 0.134 0.000 1.103 45 F CA 1.239 59.355 58.000 0.195 0.000 1.228 45 F CB -1.543 37.560 39.000 0.172 0.000 0.984 45 F HN 0.128 nan 8.300 nan 0.000 0.477 46 E N -0.094 120.285 120.200 0.298 0.000 2.409 46 E HA -0.164 4.186 4.350 0.000 0.000 0.198 46 E C 1.263 177.939 176.600 0.126 0.000 1.024 46 E CA 0.931 57.434 56.400 0.172 0.000 0.861 46 E CB -0.274 29.494 29.700 0.113 0.000 0.788 46 E HN 0.604 nan 8.360 nan 0.000 0.521 47 E N -0.419 119.862 120.200 0.135 0.000 2.496 47 E HA 0.175 4.525 4.350 0.000 0.000 0.200 47 E C 0.843 177.534 176.600 0.152 0.000 1.016 47 E CA 0.311 56.778 56.400 0.111 0.000 0.962 47 E CB 0.539 30.276 29.700 0.063 0.000 1.071 47 E HN 0.151 nan 8.360 nan 0.000 0.457 48 G N 0.600 109.508 108.800 0.180 0.000 2.179 48 G HA2 -0.288 3.672 3.960 0.000 0.000 0.260 48 G HA3 -0.288 3.672 3.960 0.000 0.000 0.260 48 G C 0.257 175.280 174.900 0.205 0.000 0.977 48 G CA 0.247 45.445 45.100 0.164 0.000 0.641 48 G HN 0.264 nan 8.290 nan 0.000 0.533 49 V N 2.014 122.109 119.914 0.302 0.000 2.320 49 V HA 0.457 4.577 4.120 0.000 0.000 0.265 49 V C 1.430 177.782 176.094 0.431 0.000 1.048 49 V CA -0.035 62.463 62.300 0.331 0.000 0.865 49 V CB 1.073 33.145 31.823 0.416 0.000 1.043 49 V HN 0.317 nan 8.190 nan 0.000 0.474 50 L N 3.998 125.422 121.223 0.334 0.000 2.590 50 L HA 0.351 4.691 4.340 0.000 0.000 0.227 50 L C 0.678 177.833 176.870 0.475 0.000 1.099 50 L CA 0.557 55.610 54.840 0.355 0.000 0.872 50 L CB 0.113 42.221 42.059 0.082 0.000 1.088 50 L HN 0.488 nan 8.230 nan 0.000 0.479 51 F N 2.827 122.867 119.950 0.150 0.000 2.542 51 F HA 0.447 4.974 4.527 -0.000 0.000 0.323 51 F C -2.291 173.550 175.800 0.069 0.000 1.411 51 F CA -3.397 54.641 58.000 0.064 0.000 1.124 51 F CB 0.296 39.236 39.000 -0.099 0.000 1.331 51 F HN -0.158 nan 8.300 nan 0.000 0.560 52 P HA 0.158 nan 4.420 nan 0.000 0.271 52 P C 0.029 177.128 177.300 -0.334 0.000 1.218 52 P CA 0.035 62.919 63.100 -0.361 0.000 0.780 52 P CB 0.800 31.974 31.700 -0.877 0.000 0.901 53 T N -0.276 114.083 114.554 -0.324 0.000 2.868 53 T HA 0.196 4.546 4.350 0.000 0.000 0.292 53 T C -1.796 172.771 174.700 -0.222 0.000 1.028 53 T CA -1.579 60.365 62.100 -0.261 0.000 1.059 53 T CB 0.058 68.816 68.868 -0.185 0.000 0.991 53 T HN 0.142 nan 8.240 nan 0.000 0.531 54 P HA -0.096 nan 4.420 nan 0.000 0.217 54 P C 1.522 178.755 177.300 -0.112 0.000 1.148 54 P CA 1.542 64.566 63.100 -0.127 0.000 0.828 54 P CB -0.228 31.417 31.700 -0.092 0.000 0.783 55 A N -0.499 122.258 122.820 -0.105 0.000 2.014 55 A HA -0.171 4.149 4.320 0.000 0.000 0.218 55 A C 2.061 179.592 177.584 -0.088 0.000 1.163 55 A CA 1.289 53.276 52.037 -0.083 0.000 0.652 55 A CB -0.859 18.103 19.000 -0.064 0.000 0.808 55 A HN 0.192 nan 8.150 nan 0.000 0.449 56 E N 0.037 120.153 120.200 -0.140 0.000 2.072 56 E HA -0.103 4.247 4.350 0.000 0.000 0.190 56 E C 1.870 178.424 176.600 -0.077 0.000 0.982 56 E CA 0.996 57.316 56.400 -0.134 0.000 0.803 56 E CB -0.313 29.175 29.700 -0.353 0.000 0.755 56 E HN 0.597 nan 8.360 nan 0.000 0.453 57 L N 0.865 121.985 121.223 -0.172 0.000 2.012 57 L HA -0.218 4.122 4.340 0.000 0.000 0.210 57 L C 2.543 179.348 176.870 -0.108 0.000 1.073 57 L CA 1.348 56.138 54.840 -0.084 0.000 0.748 57 L CB -0.442 41.543 42.059 -0.124 0.000 0.891 57 L HN 0.146 nan 8.230 nan 0.000 0.431 58 A N -0.796 121.967 122.820 -0.095 0.000 2.119 58 A HA -0.175 4.145 4.320 0.000 0.000 0.216 58 A C 2.164 179.697 177.584 -0.085 0.000 1.152 58 A CA 1.201 53.188 52.037 -0.084 0.000 0.708 58 A CB -0.366 18.596 19.000 -0.064 0.000 0.805 58 A HN 0.425 nan 8.150 nan 0.000 0.460 59 E N -0.009 120.146 120.200 -0.075 0.000 2.118 59 E HA -0.167 4.183 4.350 0.000 0.000 0.195 59 E C 1.853 178.401 176.600 -0.086 0.000 0.992 59 E CA 1.235 57.602 56.400 -0.056 0.000 0.804 59 E CB -0.058 29.632 29.700 -0.017 0.000 0.741 59 E HN 0.516 nan 8.360 nan 0.000 0.458 60 R N -0.865 119.532 120.500 -0.172 0.000 2.317 60 R HA 0.240 4.580 4.340 0.000 0.000 0.208 60 R C -0.110 176.069 176.300 -0.203 0.000 0.914 60 R CA 0.059 56.015 56.100 -0.240 0.000 1.060 60 R CB 0.325 30.383 30.300 -0.403 0.000 1.015 60 R HN 0.185 nan 8.270 nan 0.000 0.498 61 M N -1.741 117.777 119.600 -0.135 0.000 2.724 61 M HA 0.242 4.722 4.480 0.000 0.000 0.310 61 M C 1.205 177.494 176.300 -0.019 0.000 1.217 61 M CA -0.585 54.697 55.300 -0.031 0.000 0.894 61 M CB 1.638 34.233 32.600 -0.008 0.000 1.719 61 M HN -0.077 nan 8.290 nan 0.000 0.479 62 T N -1.813 112.740 114.554 -0.002 0.000 3.085 62 T HA 0.111 4.461 4.350 0.000 0.000 0.263 62 T C 0.608 175.300 174.700 -0.013 0.000 1.127 62 T CA 0.069 62.164 62.100 -0.009 0.000 1.103 62 T CB -0.835 68.029 68.868 -0.006 0.000 0.921 62 T HN 0.590 nan 8.240 nan 0.000 0.510 63 V N 1.282 121.187 119.914 -0.015 0.000 2.785 63 V HA 0.695 4.815 4.120 0.000 0.000 0.300 63 V C 0.450 176.529 176.094 -0.025 0.000 1.062 63 V CA -1.027 61.262 62.300 -0.019 0.000 1.029 63 V CB 1.029 32.840 31.823 -0.019 0.000 1.024 63 V HN 0.501 nan 8.190 nan 0.000 0.477 64 S N 3.230 118.916 115.700 -0.023 0.000 2.608 64 S HA 0.540 5.010 4.470 0.000 0.000 0.261 64 S C 1.368 175.949 174.600 -0.032 0.000 1.314 64 S CA -0.033 58.152 58.200 -0.026 0.000 0.992 64 S CB 1.050 64.237 63.200 -0.021 0.000 0.935 64 S HN 1.807 nan 8.310 nan 0.000 0.564 65 A N 1.290 124.090 122.820 -0.034 0.000 1.902 65 A HA 0.162 4.482 4.320 0.000 0.000 0.217 65 A C 2.368 179.930 177.584 -0.038 0.000 1.181 65 A CA 1.736 53.748 52.037 -0.041 0.000 0.623 65 A CB -1.644 17.332 19.000 -0.039 0.000 0.818 65 A HN 1.317 nan 8.150 nan 0.000 0.443 66 A N -0.604 122.199 122.820 -0.029 0.000 1.929 66 A HA -0.099 4.221 4.320 0.000 0.000 0.216 66 A C 1.999 179.568 177.584 -0.024 0.000 1.176 66 A CA 1.608 53.630 52.037 -0.025 0.000 0.628 66 A CB -0.447 18.542 19.000 -0.018 0.000 0.816 66 A HN 0.657 nan 8.150 nan 0.000 0.444 67 E N -0.632 119.554 120.200 -0.024 0.000 2.031 67 E HA -0.229 4.121 4.350 0.000 0.000 0.193 67 E C 2.075 178.657 176.600 -0.029 0.000 0.994 67 E CA 1.384 57.770 56.400 -0.023 0.000 0.800 67 E CB -0.345 29.343 29.700 -0.021 0.000 0.752 67 E HN 0.586 nan 8.360 nan 0.000 0.447 68 C N 0.812 120.090 119.300 -0.037 0.000 2.398 68 C HA -0.214 4.246 4.460 0.000 0.000 0.276 68 C C 2.838 177.797 174.990 -0.052 0.000 1.222 68 C CA 1.597 60.586 59.018 -0.048 0.000 1.746 68 C CB -1.026 26.678 27.740 -0.059 0.000 2.039 68 C HN 0.660 nan 8.230 nan 0.000 0.470 69 M N 0.335 119.907 119.600 -0.046 0.000 2.106 69 M HA -0.199 4.281 4.480 0.000 0.000 0.259 69 M C 2.014 178.299 176.300 -0.024 0.000 1.068 69 M CA 2.537 57.815 55.300 -0.037 0.000 1.100 69 M CB -0.425 32.156 32.600 -0.032 0.000 1.351 69 M HN 0.435 nan 8.290 nan 0.000 0.404 70 E N 0.335 120.522 120.200 -0.022 0.000 2.110 70 E HA -0.178 4.172 4.350 0.000 0.000 0.193 70 E C 1.768 178.356 176.600 -0.019 0.000 0.988 70 E CA 1.892 58.283 56.400 -0.016 0.000 0.804 70 E CB -0.253 29.438 29.700 -0.014 0.000 0.745 70 E HN 0.616 nan 8.360 nan 0.000 0.458 71 M N -1.011 118.571 119.600 -0.029 0.000 2.132 71 M HA -0.132 4.348 4.480 0.000 0.000 0.263 71 M C 2.164 178.436 176.300 -0.046 0.000 1.065 71 M CA 0.993 56.271 55.300 -0.036 0.000 1.122 71 M CB -0.146 32.427 32.600 -0.044 0.000 1.365 71 M HN 0.004 nan 8.290 nan 0.000 0.411 72 V N 0.241 120.120 119.914 -0.057 0.000 2.255 72 V HA -0.303 3.817 4.120 0.000 0.000 0.247 72 V C 2.388 178.476 176.094 -0.010 0.000 1.051 72 V CA 1.969 64.230 62.300 -0.065 0.000 1.018 72 V CB -0.778 31.004 31.823 -0.069 0.000 0.641 72 V HN 0.441 nan 8.190 nan 0.000 0.445 73 R N -0.319 120.185 120.500 0.006 0.000 2.112 73 R HA -0.238 4.102 4.340 0.000 0.000 0.242 73 R C 2.587 178.894 176.300 0.012 0.000 1.137 73 R CA 2.222 58.334 56.100 0.020 0.000 0.944 73 R CB -0.300 30.008 30.300 0.014 0.000 0.857 73 R HN 0.404 nan 8.270 nan 0.000 0.435 74 R N 0.047 120.546 120.500 -0.001 0.000 2.105 74 R HA -0.136 4.204 4.340 0.000 0.000 0.239 74 R C 2.355 178.651 176.300 -0.006 0.000 1.135 74 R CA 1.486 57.584 56.100 -0.004 0.000 0.967 74 R CB -0.282 30.013 30.300 -0.008 0.000 0.861 74 R HN 0.284 nan 8.270 nan 0.000 0.442 75 L N 0.274 121.487 121.223 -0.016 0.000 2.056 75 L HA -0.193 4.147 4.340 0.000 0.000 0.207 75 L C 2.312 179.184 176.870 0.003 0.000 1.078 75 L CA 1.116 55.942 54.840 -0.023 0.000 0.749 75 L CB -0.386 41.641 42.059 -0.055 0.000 0.901 75 L HN 0.225 nan 8.230 nan 0.000 0.433 76 L N -0.683 120.558 121.223 0.029 0.000 2.042 76 L HA -0.268 4.072 4.340 0.000 0.000 0.210 76 L C 2.691 179.583 176.870 0.037 0.000 1.076 76 L CA 1.406 56.281 54.840 0.057 0.000 0.749 76 L CB -0.417 41.697 42.059 0.091 0.000 0.893 76 L HN 0.350 nan 8.230 nan 0.000 0.432 77 Q N -0.175 119.640 119.800 0.024 0.000 2.119 77 Q HA -0.205 4.135 4.340 0.000 0.000 0.201 77 Q C 2.068 178.073 176.000 0.009 0.000 0.972 77 Q CA 1.345 57.157 55.803 0.016 0.000 0.847 77 Q CB 0.002 28.747 28.738 0.012 0.000 0.903 77 Q HN 0.391 nan 8.270 nan 0.000 0.433 78 K N -0.505 119.897 120.400 0.003 0.000 2.442 78 K HA -0.011 4.309 4.320 0.000 0.000 0.198 78 K C 0.779 177.376 176.600 -0.004 0.000 1.042 78 K CA 0.560 56.845 56.287 -0.003 0.000 0.958 78 K CB 0.092 32.586 32.500 -0.009 0.000 0.766 78 K HN 0.367 nan 8.250 nan 0.000 0.474 79 G N 1.097 109.899 108.800 0.003 0.000 2.198 79 G HA2 -0.246 3.714 3.960 0.000 0.000 0.257 79 G HA3 -0.246 3.714 3.960 0.000 0.000 0.257 79 G C 0.598 175.493 174.900 -0.008 0.000 1.042 79 G CA 0.228 45.330 45.100 0.003 0.000 0.791 79 G HN 0.105 nan 8.290 nan 0.000 0.502 80 M N -0.807 118.781 119.600 -0.019 0.000 2.534 80 M HA 0.347 4.827 4.480 0.000 0.000 0.263 80 M C 1.496 177.764 176.300 -0.053 0.000 1.152 80 M CA 1.064 56.330 55.300 -0.057 0.000 1.145 80 M CB -0.275 32.279 32.600 -0.075 0.000 1.333 80 M HN 0.661 nan 8.290 nan 0.000 0.477 81 I N -2.596 117.974 120.570 0.000 0.000 3.042 81 I HA 0.888 5.058 4.170 0.000 0.000 0.310 81 I C -0.936 175.251 176.117 0.117 0.000 1.117 81 I CA -1.191 60.146 61.300 0.062 0.000 1.003 81 I CB 2.097 40.135 38.000 0.063 0.000 1.228 81 I HN -0.118 nan 8.210 nan 0.000 0.443 82 A N 3.668 126.591 122.820 0.172 0.000 2.423 82 A HA 0.855 5.175 4.320 0.000 0.000 0.304 82 A C -0.956 176.758 177.584 0.217 0.000 1.104 82 A CA -0.749 51.379 52.037 0.152 0.000 0.757 82 A CB 1.435 20.490 19.000 0.090 0.000 1.313 82 A HN 0.699 nan 8.150 nan 0.000 0.423 83 I N 1.244 121.897 120.570 0.140 0.000 2.336 83 I HA 0.330 4.500 4.170 0.000 0.000 0.292 83 I C 0.155 176.240 176.117 -0.054 0.000 0.991 83 I CA 0.010 61.327 61.300 0.028 0.000 1.227 83 I CB 1.516 39.517 38.000 0.002 0.000 1.366 83 I HN 0.714 nan 8.210 nan 0.000 0.466 84 E N 4.439 124.571 120.200 -0.113 0.000 2.249 84 E HA 0.824 5.174 4.350 0.000 0.000 0.263 84 E C -0.303 176.182 176.600 -0.191 0.000 0.950 84 E CA -0.391 55.939 56.400 -0.117 0.000 0.827 84 E CB 2.036 31.689 29.700 -0.079 0.000 1.220 84 E HN 0.682 nan 8.360 nan 0.000 0.411 96 K N 0.571 120.584 120.400 -0.644 0.000 2.498 96 K HA 0.447 4.767 4.320 0.000 0.000 0.254 96 K C -1.393 175.106 176.600 -0.168 0.000 0.933 96 K CA -0.862 55.234 56.287 -0.317 0.000 0.806 96 K CB 1.468 33.861 32.500 -0.179 0.000 1.301 96 K HN -0.122 nan 8.250 nan 0.000 0.432 97 Y N 0.839 121.326 120.300 0.313 0.000 2.480 97 Y HA 0.250 4.800 4.550 -0.000 0.000 0.338 97 Y C 0.881 176.848 175.900 0.113 0.000 1.220 97 Y CA 0.408 58.694 58.100 0.310 0.000 1.430 97 Y CB 1.386 40.164 38.460 0.529 0.000 1.311 97 Y HN 0.714 nan 8.280 nan 0.000 0.575 98 T N 2.616 117.374 114.554 0.341 0.000 2.912 98 T HA 0.406 4.756 4.350 0.000 0.000 0.299 98 T C -0.142 174.714 174.700 0.260 0.000 1.052 98 T CA -0.650 61.580 62.100 0.217 0.000 0.996 98 T CB 0.652 69.583 68.868 0.105 0.000 1.070 98 T HN 0.418 nan 8.240 nan 0.000 0.465 99 L N 3.323 124.712 121.223 0.276 0.000 2.585 99 L HA 0.408 4.748 4.340 0.000 0.000 0.226 99 L C 2.223 179.135 176.870 0.072 0.000 1.113 99 L CA 0.735 55.643 54.840 0.113 0.000 0.876 99 L CB -0.852 41.269 42.059 0.104 0.000 1.072 99 L HN 0.860 nan 8.230 nan 0.000 0.468 100 E N 0.802 121.149 120.200 0.246 0.000 2.257 100 E HA -0.300 4.050 4.350 0.000 0.000 0.229 100 E C -0.739 175.960 176.600 0.165 0.000 1.089 100 E CA 2.548 59.106 56.400 0.262 0.000 0.947 100 E CB -0.499 29.305 29.700 0.173 0.000 0.808 100 E HN 0.323 nan 8.360 nan 0.000 0.471 101 P HA -0.100 nan 4.420 nan 0.000 0.223 101 P C 1.390 178.677 177.300 -0.021 0.000 1.151 101 P CA 0.647 63.772 63.100 0.042 0.000 0.787 101 P CB -0.049 31.668 31.700 0.029 0.000 0.788 102 L N -1.221 119.905 121.223 -0.162 0.000 2.012 102 L HA -0.072 4.268 4.340 0.000 0.000 0.210 102 L C 2.002 178.746 176.870 -0.210 0.000 1.073 102 L CA 1.893 56.537 54.840 -0.326 0.000 0.748 102 L CB -1.320 40.303 42.059 -0.727 0.000 0.891 102 L HN -0.048 nan 8.230 nan 0.000 0.431 103 W N -0.237 121.109 121.300 0.078 0.000 2.467 103 W HA -0.053 4.607 4.660 0.000 0.000 0.275 103 W C 2.378 178.950 176.519 0.089 0.000 1.239 103 W CA 0.580 57.972 57.345 0.079 0.000 1.266 103 W CB -0.098 29.407 29.460 0.074 0.000 1.112 103 W HN 0.176 nan 8.180 nan 0.000 0.576 104 E N 0.661 121.031 120.200 0.282 0.000 2.072 104 E HA -0.157 4.193 4.350 0.000 0.000 0.190 104 E C 2.111 178.821 176.600 0.184 0.000 0.982 104 E CA 0.796 57.320 56.400 0.208 0.000 0.803 104 E CB -0.166 29.622 29.700 0.146 0.000 0.755 104 E HN 0.095 nan 8.360 nan 0.000 0.453 105 K N 0.863 121.337 120.400 0.123 0.000 2.057 105 K HA -0.150 4.170 4.320 0.000 0.000 0.207 105 K C 2.232 178.947 176.600 0.190 0.000 1.049 105 K CA 0.660 57.021 56.287 0.124 0.000 0.931 105 K CB -0.494 32.034 32.500 0.046 0.000 0.714 105 K HN 0.119 nan 8.250 nan 0.000 0.440 106 L N 1.137 122.461 121.223 0.169 0.000 2.017 106 L HA -0.119 4.221 4.340 0.000 0.000 0.208 106 L C 2.169 179.172 176.870 0.222 0.000 1.073 106 L CA 1.425 56.378 54.840 0.188 0.000 0.745 106 L CB -0.599 41.604 42.059 0.239 0.000 0.894 106 L HN -0.140 nan 8.230 nan 0.000 0.432 107 V N -0.643 119.422 119.914 0.252 0.000 2.358 107 V HA -0.317 3.803 4.120 0.000 0.000 0.246 107 V C 2.527 178.813 176.094 0.321 0.000 1.047 107 V CA 1.896 64.344 62.300 0.248 0.000 1.035 107 V CB -0.812 31.181 31.823 0.282 0.000 0.658 107 V HN 0.684 nan 8.190 nan 0.000 0.452 108 H N -0.033 119.177 119.070 0.233 0.000 2.289 108 H HA -0.296 4.260 4.556 0.000 0.000 0.294 108 H C 2.329 177.770 175.328 0.188 0.000 1.095 108 H CA 2.668 58.835 56.048 0.198 0.000 1.256 108 H CB -0.279 29.562 29.762 0.131 0.000 1.359 108 H HN 0.674 nan 8.280 nan 0.000 0.487 109 H N -0.550 118.603 119.070 0.138 0.000 2.389 109 H HA -0.048 4.508 4.556 -0.000 0.000 0.299 109 H C 2.182 177.478 175.328 -0.053 0.000 1.081 109 H CA 1.771 57.843 56.048 0.040 0.000 1.345 109 H CB -0.204 29.598 29.762 0.066 0.000 1.393 109 H HN 0.370 nan 8.280 nan 0.000 0.520 110 L N -0.906 120.290 121.223 -0.046 0.000 2.093 110 L HA -0.164 4.176 4.340 0.000 0.000 0.208 110 L C 2.027 178.769 176.870 -0.212 0.000 1.085 110 L CA 1.157 55.874 54.840 -0.205 0.000 0.755 110 L CB -0.607 41.334 42.059 -0.197 0.000 0.904 110 L HN 0.322 nan 8.230 nan 0.000 0.435 111 Y N 0.514 120.721 120.300 -0.155 0.000 2.145 111 Y HA -0.295 4.255 4.550 0.000 0.000 0.286 111 Y C 2.861 178.638 175.900 -0.205 0.000 1.145 111 Y CA 1.959 59.964 58.100 -0.158 0.000 1.148 111 Y CB -0.597 37.771 38.460 -0.152 0.000 0.981 111 Y HN 0.122 nan 8.280 nan 0.000 0.507 112 T N 0.148 114.626 114.554 -0.127 0.000 2.570 112 T HA -0.328 4.022 4.350 0.000 0.000 0.266 112 T C 1.748 176.350 174.700 -0.164 0.000 1.071 112 T CA 2.085 64.078 62.100 -0.179 0.000 1.172 112 T CB -0.564 68.165 68.868 -0.231 0.000 0.864 112 T HN 0.430 nan 8.240 nan 0.000 0.421 113 Q N 0.810 120.456 119.800 -0.256 0.000 2.112 113 Q HA -0.135 4.205 4.340 0.000 0.000 0.206 113 Q C 2.723 178.655 176.000 -0.113 0.000 0.987 113 Q CA 1.585 57.275 55.803 -0.189 0.000 0.858 113 Q CB -0.443 28.172 28.738 -0.205 0.000 0.905 113 Q HN 0.598 nan 8.270 nan 0.000 0.420 114 A N 1.314 124.065 122.820 -0.116 0.000 1.898 114 A HA -0.075 4.245 4.320 0.000 0.000 0.216 114 A C 2.377 179.935 177.584 -0.042 0.000 1.181 114 A CA 1.561 53.550 52.037 -0.081 0.000 0.620 114 A CB -0.745 18.190 19.000 -0.109 0.000 0.819 114 A HN 0.402 nan 8.150 nan 0.000 0.442 115 A N -0.495 122.309 122.820 -0.027 0.000 1.877 115 A HA -0.224 4.096 4.320 0.000 0.000 0.216 115 A C 2.082 179.655 177.584 -0.019 0.000 1.186 115 A CA 1.632 53.664 52.037 -0.009 0.000 0.620 115 A CB -0.646 18.353 19.000 -0.001 0.000 0.822 115 A HN 0.649 nan 8.150 nan 0.000 0.443 116 Q N -0.761 119.019 119.800 -0.032 0.000 2.291 116 Q HA -0.160 4.180 4.340 0.000 0.000 0.206 116 Q C 1.453 177.439 176.000 -0.022 0.000 0.976 116 Q CA 1.287 57.073 55.803 -0.028 0.000 0.875 116 Q CB -0.103 28.612 28.738 -0.037 0.000 0.927 116 Q HN 0.751 nan 8.270 nan 0.000 0.450 117 Q N -1.272 118.512 119.800 -0.026 0.000 2.280 117 Q HA 0.148 4.488 4.340 0.000 0.000 0.201 117 Q C 0.671 176.662 176.000 -0.015 0.000 0.890 117 Q CA 0.285 56.076 55.803 -0.019 0.000 0.947 117 Q CB 1.166 29.891 28.738 -0.022 0.000 1.081 117 Q HN 0.467 nan 8.270 nan 0.000 0.502 118 G N 2.273 111.065 108.800 -0.013 0.000 3.626 118 G HA2 -0.271 3.689 3.960 0.000 0.000 0.241 118 G HA3 -0.271 3.689 3.960 0.000 0.000 0.241 118 G C -0.041 174.855 174.900 -0.007 0.000 1.824 118 G CA -0.020 45.075 45.100 -0.008 0.000 1.511 118 G HN 0.282 nan 8.290 nan 0.000 0.600 119 E N -0.669 119.524 120.200 -0.010 0.000 2.781 119 E HA 0.675 5.025 4.350 0.000 0.000 0.352 119 E C -0.254 176.333 176.600 -0.023 0.000 1.075 119 E CA 0.946 57.338 56.400 -0.013 0.000 0.863 119 E CB 0.133 29.832 29.700 -0.001 0.000 1.410 119 E HN 2.117 nan 8.360 nan 0.000 0.393 120 L N 0.000 121.206 121.223 -0.029 0.000 2.949 120 L HA 0.000 4.340 4.340 0.000 0.000 0.249 120 L CA 0.000 nan 54.840 nan 0.000 0.813 120 L CB 0.000 nan 42.059 nan 0.000 0.961 120 L HN 0.000 nan 8.230 nan 0.000 0.502