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 1dws_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQQV LNVWGKVEAD IAGHGQEVLI RLFTGHPETL EKFDKFKHLK DATA SEQUENCE TEAEMKASED LKKHGTVVLT ALGGILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISDA IIHVLHSKHP GDFGADAQGA MTKALELFRN DIAAKYKELG DATA SEQUENCE FQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 1 G C 0.000 174.873 174.900 -0.044 0.000 0.946 1 G CA 0.000 45.115 45.100 0.026 0.000 0.502 2 L N 1.293 122.471 121.223 -0.075 0.000 2.342 2 L HA 0.679 5.023 4.340 0.008 0.000 0.271 2 L C 1.073 177.862 176.870 -0.135 0.000 1.008 2 L CA -0.530 54.114 54.840 -0.326 0.000 0.818 2 L CB 1.914 43.322 42.059 -1.084 0.000 1.296 2 L HN 0.824 nan 8.230 nan 0.000 0.427 3 S N -0.578 115.048 115.700 -0.124 0.000 2.634 3 S HA 0.195 4.670 4.470 0.008 0.000 0.261 3 S C 0.548 175.205 174.600 0.096 0.000 1.271 3 S CA -0.544 57.662 58.200 0.009 0.000 0.985 3 S CB 0.663 63.856 63.200 -0.011 0.000 0.968 3 S HN 0.620 nan 8.310 nan 0.000 0.568 4 D N 1.307 121.795 120.400 0.148 0.000 2.117 4 D HA -0.030 4.615 4.640 0.008 0.000 0.197 4 D C 2.100 178.486 176.300 0.144 0.000 0.987 4 D CA 1.588 55.706 54.000 0.196 0.000 0.829 4 D CB -0.995 39.880 40.800 0.126 0.000 0.961 4 D HN 0.777 nan 8.370 nan 0.000 0.460 5 G N 1.053 109.895 108.800 0.071 0.000 2.440 5 G HA2 -0.271 3.694 3.960 0.008 0.000 0.218 5 G HA3 -0.271 3.694 3.960 0.008 0.000 0.218 5 G C 1.552 176.466 174.900 0.024 0.000 1.154 5 G CA 0.585 45.711 45.100 0.043 0.000 0.767 5 G HN 0.301 nan 8.290 nan 0.000 0.552 6 E N -0.527 119.651 120.200 -0.036 0.000 2.072 6 E HA -0.110 4.244 4.350 0.008 0.000 0.191 6 E C 2.188 178.721 176.600 -0.112 0.000 0.985 6 E CA 0.636 56.959 56.400 -0.128 0.000 0.801 6 E CB -0.202 29.343 29.700 -0.259 0.000 0.750 6 E HN 0.712 nan 8.360 nan 0.000 0.452 7 W N 1.548 122.857 121.300 0.016 0.000 2.363 7 W HA -0.172 4.496 4.660 0.013 0.000 0.296 7 W C 2.578 179.105 176.519 0.014 0.000 1.212 7 W CA 0.816 58.168 57.345 0.012 0.000 1.260 7 W CB 0.049 29.515 29.460 0.010 0.000 1.131 7 W HN 0.162 nan 8.180 nan 0.000 0.530 8 Q N 0.020 119.964 119.800 0.238 0.000 2.084 8 Q HA -0.257 4.088 4.340 0.008 0.000 0.202 8 Q C 2.311 178.383 176.000 0.120 0.000 0.978 8 Q CA 1.284 57.177 55.803 0.151 0.000 0.844 8 Q CB -0.207 28.592 28.738 0.102 0.000 0.898 8 Q HN 0.209 nan 8.270 nan 0.000 0.426 9 Q N -0.321 119.533 119.800 0.090 0.000 2.084 9 Q HA -0.126 4.219 4.340 0.008 0.000 0.202 9 Q C 2.236 178.301 176.000 0.109 0.000 0.978 9 Q CA 1.299 57.146 55.803 0.075 0.000 0.844 9 Q CB -0.253 28.506 28.738 0.035 0.000 0.898 9 Q HN 0.302 nan 8.270 nan 0.000 0.426 10 V N 1.331 121.316 119.914 0.119 0.000 2.255 10 V HA -0.261 3.864 4.120 0.008 0.000 0.247 10 V C 2.405 178.619 176.094 0.201 0.000 1.051 10 V CA 1.557 63.951 62.300 0.157 0.000 1.018 10 V CB -0.584 31.342 31.823 0.173 0.000 0.641 10 V HN 0.308 nan 8.190 nan 0.000 0.445 11 L N 0.240 121.585 121.223 0.202 0.000 2.376 11 L HA -0.118 4.227 4.340 0.008 0.000 0.219 11 L C 2.387 179.357 176.870 0.167 0.000 1.133 11 L CA 1.199 56.150 54.840 0.184 0.000 0.816 11 L CB -0.688 41.450 42.059 0.132 0.000 0.933 11 L HN 0.492 nan 8.230 nan 0.000 0.449 12 N N 0.315 119.092 118.700 0.128 0.000 2.207 12 N HA -0.124 4.621 4.740 0.008 0.000 0.182 12 N C 1.809 177.355 175.510 0.059 0.000 1.020 12 N CA 1.080 54.178 53.050 0.081 0.000 0.858 12 N CB 0.294 38.820 38.487 0.066 0.000 0.991 12 N HN 0.083 nan 8.380 nan 0.000 0.427 13 V N 0.629 120.596 119.914 0.088 0.000 2.407 13 V HA -0.180 3.944 4.120 0.008 0.000 0.248 13 V C 2.040 178.126 176.094 -0.014 0.000 1.055 13 V CA 1.176 63.490 62.300 0.024 0.000 1.049 13 V CB -0.678 31.207 31.823 0.104 0.000 0.662 13 V HN 0.517 nan 8.190 nan 0.000 0.455 14 W N 1.044 122.281 121.300 -0.105 0.000 2.421 14 W HA -0.103 4.560 4.660 0.006 0.000 0.270 14 W C 2.076 178.504 176.519 -0.152 0.000 1.233 14 W CA 1.082 58.349 57.345 -0.130 0.000 1.226 14 W CB -0.183 29.235 29.460 -0.070 0.000 1.121 14 W HN 0.399 nan 8.180 nan 0.000 0.579 15 G N 0.846 109.614 108.800 -0.054 0.000 2.448 15 G HA2 -0.289 3.676 3.960 0.008 0.000 0.219 15 G HA3 -0.289 3.676 3.960 0.008 0.000 0.219 15 G C 1.550 176.299 174.900 -0.251 0.000 1.127 15 G CA 0.812 45.840 45.100 -0.121 0.000 0.766 15 G HN 0.233 nan 8.290 nan 0.000 0.552 16 K N -0.111 120.085 120.400 -0.341 0.000 2.025 16 K HA 0.007 4.332 4.320 0.008 0.000 0.207 16 K C 2.580 178.812 176.600 -0.614 0.000 1.049 16 K CA 1.033 57.068 56.287 -0.419 0.000 0.933 16 K CB -0.300 31.799 32.500 -0.668 0.000 0.714 16 K HN 0.190 nan 8.250 nan 0.000 0.438 17 V N 2.111 121.454 119.914 -0.951 0.000 2.343 17 V HA -0.237 3.888 4.120 0.008 0.000 0.247 17 V C 1.896 177.471 176.094 -0.864 0.000 1.051 17 V CA 1.797 63.284 62.300 -1.356 0.000 1.036 17 V CB -0.449 30.363 31.823 -1.685 0.000 0.654 17 V HN 0.339 nan 8.190 nan 0.000 0.451 18 E N 0.192 119.977 120.200 -0.691 0.000 2.333 18 E HA -0.135 4.220 4.350 0.008 0.000 0.198 18 E C 2.198 178.671 176.600 -0.212 0.000 1.007 18 E CA 1.016 57.196 56.400 -0.368 0.000 0.845 18 E CB -0.230 29.336 29.700 -0.224 0.000 0.766 18 E HN 0.629 nan 8.360 nan 0.000 0.507 19 A N 1.225 123.923 122.820 -0.203 0.000 2.066 19 A HA -0.111 4.214 4.320 0.008 0.000 0.218 19 A C 0.992 178.549 177.584 -0.045 0.000 1.157 19 A CA 1.017 53.000 52.037 -0.090 0.000 0.670 19 A CB 0.344 19.312 19.000 -0.053 0.000 0.804 19 A HN 0.099 nan 8.150 nan 0.000 0.453 20 D N -1.567 118.807 120.400 -0.044 0.000 2.934 20 D HA 0.150 4.795 4.640 0.008 0.000 0.249 20 D C 0.363 176.699 176.300 0.059 0.000 1.293 20 D CA -0.430 53.595 54.000 0.043 0.000 0.812 20 D CB -0.439 40.431 40.800 0.116 0.000 1.439 20 D HN 0.150 nan 8.370 nan 0.000 0.555 21 I N 1.176 121.709 120.570 -0.061 0.000 2.226 21 I HA -0.162 4.013 4.170 0.008 0.000 0.245 21 I C 1.874 177.979 176.117 -0.020 0.000 1.100 21 I CA 1.587 62.831 61.300 -0.094 0.000 1.374 21 I CB 0.299 38.238 38.000 -0.103 0.000 1.057 21 I HN 0.332 nan 8.210 nan 0.000 0.413 22 A N 0.376 123.193 122.820 -0.005 0.000 1.930 22 A HA -0.057 4.268 4.320 0.008 0.000 0.217 22 A C 2.309 179.884 177.584 -0.014 0.000 1.175 22 A CA 1.481 53.516 52.037 -0.004 0.000 0.627 22 A CB -1.375 17.625 19.000 0.001 0.000 0.815 22 A HN 0.520 nan 8.150 nan 0.000 0.443 23 G N -1.156 107.639 108.800 -0.009 0.000 2.404 23 G HA2 -0.184 3.780 3.960 0.008 0.000 0.215 23 G HA3 -0.184 3.780 3.960 0.008 0.000 0.215 23 G C 1.394 176.231 174.900 -0.106 0.000 1.174 23 G CA 1.209 46.270 45.100 -0.065 0.000 0.780 23 G HN 0.656 nan 8.290 nan 0.000 0.537 24 H N 0.206 119.205 119.070 -0.118 0.000 2.353 24 H HA 0.039 4.599 4.556 0.007 0.000 0.300 24 H C 2.816 178.074 175.328 -0.116 0.000 1.090 24 H CA 1.363 57.333 56.048 -0.131 0.000 1.327 24 H CB -0.320 29.329 29.762 -0.187 0.000 1.383 24 H HN 0.356 nan 8.280 nan 0.000 0.508 25 G N -0.041 108.769 108.800 0.017 0.000 2.421 25 G HA2 -0.319 3.645 3.960 0.008 0.000 0.216 25 G HA3 -0.319 3.645 3.960 0.008 0.000 0.216 25 G C 1.576 176.432 174.900 -0.073 0.000 1.171 25 G CA 0.810 45.895 45.100 -0.023 0.000 0.775 25 G HN 0.434 nan 8.290 nan 0.000 0.543 26 Q N 0.170 119.920 119.800 -0.082 0.000 2.050 26 Q HA -0.137 4.207 4.340 0.008 0.000 0.202 26 Q C 2.394 178.300 176.000 -0.156 0.000 0.980 26 Q CA 1.671 57.399 55.803 -0.124 0.000 0.840 26 Q CB -0.204 28.474 28.738 -0.099 0.000 0.898 26 Q HN 0.628 nan 8.270 nan 0.000 0.424 27 E N -0.409 119.712 120.200 -0.133 0.000 2.153 27 E HA -0.146 4.208 4.350 0.008 0.000 0.194 27 E C 2.110 178.640 176.600 -0.116 0.000 0.988 27 E CA 1.198 57.522 56.400 -0.127 0.000 0.811 27 E CB 0.121 29.741 29.700 -0.133 0.000 0.746 27 E HN 0.214 nan 8.360 nan 0.000 0.466 28 V N 1.575 121.429 119.914 -0.100 0.000 2.295 28 V HA -0.251 3.874 4.120 0.008 0.000 0.246 28 V C 2.300 178.279 176.094 -0.191 0.000 1.049 28 V CA 1.426 63.679 62.300 -0.078 0.000 1.024 28 V CB -0.375 31.433 31.823 -0.024 0.000 0.648 28 V HN 0.275 nan 8.190 nan 0.000 0.447 29 L N -0.777 120.261 121.223 -0.310 0.000 2.046 29 L HA -0.171 4.173 4.340 0.008 0.000 0.208 29 L C 2.376 178.738 176.870 -0.847 0.000 1.077 29 L CA 1.690 56.123 54.840 -0.678 0.000 0.747 29 L CB -0.487 41.142 42.059 -0.715 0.000 0.896 29 L HN 0.273 nan 8.230 nan 0.000 0.432 30 I N -0.332 119.959 120.570 -0.465 0.000 2.226 30 I HA -0.296 3.879 4.170 0.008 0.000 0.245 30 I C 2.797 178.793 176.117 -0.200 0.000 1.100 30 I CA 0.960 62.092 61.300 -0.280 0.000 1.374 30 I CB -0.251 37.650 38.000 -0.165 0.000 1.057 30 I HN 0.240 nan 8.210 nan 0.000 0.413 31 R N 1.397 121.788 120.500 -0.182 0.000 2.096 31 R HA -0.185 4.159 4.340 0.008 0.000 0.235 31 R C 2.103 178.329 176.300 -0.123 0.000 1.127 31 R CA 1.572 57.587 56.100 -0.142 0.000 0.968 31 R CB -0.787 29.459 30.300 -0.090 0.000 0.861 31 R HN 0.270 nan 8.270 nan 0.000 0.440 32 L N -0.384 120.756 121.223 -0.138 0.000 2.017 32 L HA -0.037 4.308 4.340 0.008 0.000 0.208 32 L C 1.775 178.721 176.870 0.127 0.000 1.073 32 L CA 1.746 56.588 54.840 0.002 0.000 0.745 32 L CB -0.604 41.398 42.059 -0.095 0.000 0.894 32 L HN 0.115 nan 8.230 nan 0.000 0.432 33 F N -0.002 119.919 119.950 -0.049 0.000 2.146 33 F HA -0.128 4.404 4.527 0.007 0.000 0.298 33 F C 2.770 178.506 175.800 -0.106 0.000 1.096 33 F CA 1.464 59.417 58.000 -0.078 0.000 1.275 33 F CB -2.050 36.870 39.000 -0.134 0.000 1.008 33 F HN 0.319 nan 8.300 nan 0.000 0.480 34 T N -2.510 112.077 114.554 0.055 0.000 2.857 34 T HA 0.008 4.363 4.350 0.008 0.000 0.266 34 T C 2.334 176.940 174.700 -0.156 0.000 1.048 34 T CA 1.200 63.270 62.100 -0.050 0.000 1.139 34 T CB -1.080 67.744 68.868 -0.073 0.000 0.874 34 T HN 0.245 nan 8.240 nan 0.000 0.455 35 G N 0.610 109.255 108.800 -0.259 0.000 2.430 35 G HA2 0.003 3.967 3.960 0.008 0.000 0.216 35 G HA3 0.003 3.967 3.960 0.008 0.000 0.216 35 G C 0.637 175.014 174.900 -0.872 0.000 1.146 35 G CA 0.105 44.859 45.100 -0.576 0.000 0.793 35 G HN 0.701 nan 8.290 nan 0.000 0.537 36 H N -0.297 118.658 119.070 -0.193 0.000 2.607 36 H HA 0.214 4.773 4.556 0.006 0.000 0.248 36 H C -2.096 173.186 175.328 -0.075 0.000 1.355 36 H CA -1.440 54.476 56.048 -0.220 0.000 1.524 36 H CB 1.811 31.296 29.762 -0.461 0.000 1.563 36 H HN 0.089 nan 8.280 nan 0.000 0.509 37 P HA -0.236 nan 4.420 nan 0.000 0.218 37 P C 1.820 179.135 177.300 0.024 0.000 1.146 37 P CA 1.300 64.407 63.100 0.012 0.000 0.813 37 P CB 0.418 32.111 31.700 -0.011 0.000 0.778 38 E N -0.198 120.035 120.200 0.055 0.000 2.204 38 E HA -0.178 4.177 4.350 0.008 0.000 0.195 38 E C 1.515 178.152 176.600 0.063 0.000 0.990 38 E CA 2.083 58.536 56.400 0.089 0.000 0.821 38 E CB -1.717 28.089 29.700 0.176 0.000 0.750 38 E HN 0.321 nan 8.360 nan 0.000 0.477 39 T N -0.107 114.422 114.554 -0.043 0.000 2.833 39 T HA -0.141 4.213 4.350 0.008 0.000 0.269 39 T C 2.005 176.835 174.700 0.216 0.000 1.054 39 T CA 1.092 63.187 62.100 -0.009 0.000 1.135 39 T CB -0.443 68.469 68.868 0.072 0.000 0.869 39 T HN 0.118 nan 8.240 nan 0.000 0.466 40 L N 1.407 122.618 121.223 -0.019 0.000 2.083 40 L HA 0.002 4.347 4.340 0.008 0.000 0.209 40 L C 2.404 179.269 176.870 -0.010 0.000 1.083 40 L CA 1.726 56.369 54.840 -0.329 0.000 0.752 40 L CB -0.718 41.060 42.059 -0.467 0.000 0.899 40 L HN 0.131 nan 8.230 nan 0.000 0.433 41 E N -0.260 119.969 120.200 0.049 0.000 2.333 41 E HA -0.154 4.200 4.350 0.008 0.000 0.198 41 E C 1.837 178.499 176.600 0.103 0.000 1.007 41 E CA 0.476 56.921 56.400 0.075 0.000 0.845 41 E CB -0.143 29.604 29.700 0.079 0.000 0.766 41 E HN 0.448 nan 8.360 nan 0.000 0.507 42 K N -0.130 120.357 120.400 0.145 0.000 2.432 42 K HA 0.034 4.359 4.320 0.008 0.000 0.196 42 K C 0.163 176.667 176.600 -0.160 0.000 1.038 42 K CA 0.151 56.452 56.287 0.023 0.000 0.986 42 K CB -0.025 32.502 32.500 0.045 0.000 0.782 42 K HN 0.068 nan 8.250 nan 0.000 0.485 43 F N 1.437 121.387 119.950 0.000 0.000 2.308 43 F HA 0.150 4.681 4.527 0.007 0.000 0.370 43 F C 1.015 176.754 175.800 -0.102 0.000 1.100 43 F CA -0.788 57.177 58.000 -0.059 0.000 1.108 43 F CB 1.134 40.162 39.000 0.046 0.000 1.293 43 F HN -0.170 nan 8.300 nan 0.000 0.478 44 D N 1.431 121.839 120.400 0.014 0.000 2.263 44 D HA -0.160 4.485 4.640 0.008 0.000 0.208 44 D C 1.947 178.230 176.300 -0.028 0.000 0.971 44 D CA 1.183 55.180 54.000 -0.005 0.000 0.867 44 D CB 0.159 40.943 40.800 -0.026 0.000 0.929 44 D HN 0.564 nan 8.370 nan 0.000 0.492 45 K N -1.034 119.284 120.400 -0.137 0.000 2.374 45 K HA 0.064 4.389 4.320 0.008 0.000 0.196 45 K C 0.397 176.836 176.600 -0.268 0.000 1.023 45 K CA 0.237 56.370 56.287 -0.256 0.000 1.103 45 K CB 0.197 32.425 32.500 -0.452 0.000 0.848 45 K HN -0.046 nan 8.250 nan 0.000 0.528 46 F N 1.714 121.697 119.950 0.055 0.000 2.798 46 F HA 0.242 4.774 4.527 0.008 0.000 0.328 46 F C 1.508 177.135 175.800 -0.288 0.000 1.098 46 F CA -0.916 56.983 58.000 -0.170 0.000 1.172 46 F CB 0.697 39.502 39.000 -0.326 0.000 1.072 46 F HN -0.005 nan 8.300 nan 0.000 0.555 47 K N 0.693 121.110 120.400 0.028 0.000 2.152 47 K HA -0.244 4.080 4.320 0.008 0.000 0.206 47 K C 1.545 178.125 176.600 -0.033 0.000 1.048 47 K CA 2.390 58.666 56.287 -0.018 0.000 0.933 47 K CB -1.003 31.516 32.500 0.031 0.000 0.721 47 K HN 0.485 nan 8.250 nan 0.000 0.447 48 H N 0.387 119.471 119.070 0.023 0.000 2.545 48 H HA 0.108 4.669 4.556 0.008 0.000 0.282 48 H C 0.307 175.647 175.328 0.021 0.000 1.020 48 H CA 0.203 56.263 56.048 0.021 0.000 1.243 48 H CB -0.312 29.467 29.762 0.027 0.000 1.377 48 H HN 0.067 nan 8.280 nan 0.000 0.581 49 L N 2.031 122.942 121.223 -0.520 0.000 2.433 49 L HA 0.070 4.415 4.340 0.008 0.000 0.284 49 L C 0.681 177.461 176.870 -0.150 0.000 1.120 49 L CA -0.234 54.403 54.840 -0.339 0.000 0.879 49 L CB 0.617 42.469 42.059 -0.346 0.000 1.232 49 L HN 0.283 nan 8.230 nan 0.000 0.454 50 K N 1.035 121.394 120.400 -0.070 0.000 2.262 50 K HA 0.085 4.409 4.320 0.008 0.000 0.200 50 K C 0.891 177.469 176.600 -0.037 0.000 1.049 50 K CA 0.444 56.708 56.287 -0.040 0.000 0.979 50 K CB 0.259 32.754 32.500 -0.008 0.000 0.773 50 K HN 0.684 nan 8.250 nan 0.000 0.474 51 T N -3.226 111.307 114.554 -0.035 0.000 2.901 51 T HA 0.278 4.633 4.350 0.008 0.000 0.293 51 T C 0.925 175.605 174.700 -0.033 0.000 1.084 51 T CA -0.832 61.250 62.100 -0.029 0.000 1.008 51 T CB 2.519 71.376 68.868 -0.017 0.000 1.170 51 T HN 0.019 nan 8.240 nan 0.000 0.509 52 E N 0.291 120.473 120.200 -0.030 0.000 2.150 52 E HA -0.057 4.297 4.350 0.008 0.000 0.193 52 E C 2.188 178.770 176.600 -0.032 0.000 0.985 52 E CA 1.108 57.488 56.400 -0.032 0.000 0.814 52 E CB -0.443 29.236 29.700 -0.035 0.000 0.752 52 E HN 0.756 nan 8.360 nan 0.000 0.466 53 A N 1.322 124.127 122.820 -0.024 0.000 1.877 53 A HA -0.240 4.085 4.320 0.008 0.000 0.216 53 A C 1.923 179.499 177.584 -0.013 0.000 1.186 53 A CA 1.717 53.744 52.037 -0.018 0.000 0.620 53 A CB -0.526 18.468 19.000 -0.011 0.000 0.822 53 A HN 0.328 nan 8.150 nan 0.000 0.443 54 E N -0.704 119.491 120.200 -0.009 0.000 2.110 54 E HA -0.191 4.164 4.350 0.008 0.000 0.193 54 E C 2.108 178.700 176.600 -0.013 0.000 0.988 54 E CA 1.382 57.784 56.400 0.004 0.000 0.804 54 E CB -0.289 29.415 29.700 0.007 0.000 0.745 54 E HN 0.670 nan 8.360 nan 0.000 0.458 55 M N 0.599 120.174 119.600 -0.042 0.000 2.067 55 M HA -0.186 4.298 4.480 0.008 0.000 0.260 55 M C 2.392 178.654 176.300 -0.063 0.000 1.069 55 M CA 1.385 56.645 55.300 -0.066 0.000 1.117 55 M CB -0.198 32.370 32.600 -0.054 0.000 1.334 55 M HN -0.131 nan 8.290 nan 0.000 0.407 56 K N 0.779 121.149 120.400 -0.051 0.000 2.209 56 K HA -0.058 4.266 4.320 0.008 0.000 0.204 56 K C 1.489 178.072 176.600 -0.029 0.000 1.048 56 K CA 1.602 57.860 56.287 -0.048 0.000 0.940 56 K CB -0.248 32.225 32.500 -0.044 0.000 0.729 56 K HN 0.308 nan 8.250 nan 0.000 0.451 57 A N -0.377 122.436 122.820 -0.011 0.000 2.251 57 A HA 0.128 4.453 4.320 0.008 0.000 0.209 57 A C 0.750 178.352 177.584 0.030 0.000 1.187 57 A CA 0.229 52.271 52.037 0.009 0.000 0.823 57 A CB -0.160 18.850 19.000 0.016 0.000 0.846 57 A HN 0.227 nan 8.150 nan 0.000 0.486 58 S N 0.528 116.246 115.700 0.030 0.000 2.448 58 S HA 0.192 4.667 4.470 0.008 0.000 0.279 58 S C 0.846 175.487 174.600 0.069 0.000 1.195 58 S CA -0.495 57.750 58.200 0.075 0.000 1.051 58 S CB 0.276 63.528 63.200 0.087 0.000 0.948 58 S HN 0.402 nan 8.310 nan 0.000 0.493 59 E N 3.742 123.995 120.200 0.089 0.000 2.152 59 E HA -0.105 4.250 4.350 0.008 0.000 0.192 59 E C 1.168 177.842 176.600 0.123 0.000 0.983 59 E CA 0.924 57.372 56.400 0.081 0.000 0.818 59 E CB -0.152 29.589 29.700 0.069 0.000 0.758 59 E HN 0.824 nan 8.360 nan 0.000 0.467 60 D N 0.442 120.956 120.400 0.191 0.000 2.224 60 D HA -0.070 4.575 4.640 0.008 0.000 0.205 60 D C 2.015 178.559 176.300 0.406 0.000 0.965 60 D CA 0.274 54.446 54.000 0.287 0.000 0.852 60 D CB 0.084 41.074 40.800 0.317 0.000 0.947 60 D HN 0.078 nan 8.370 nan 0.000 0.494 61 L N 0.159 121.526 121.223 0.241 0.000 2.109 61 L HA -0.069 4.276 4.340 0.008 0.000 0.207 61 L C 2.195 179.057 176.870 -0.014 0.000 1.086 61 L CA 1.177 55.940 54.840 -0.128 0.000 0.760 61 L CB -0.245 41.551 42.059 -0.437 0.000 0.910 61 L HN -0.066 nan 8.230 nan 0.000 0.437 62 K N 0.190 120.604 120.400 0.023 0.000 2.097 62 K HA -0.263 4.062 4.320 0.008 0.000 0.205 62 K C 2.244 178.884 176.600 0.066 0.000 1.050 62 K CA 1.594 57.891 56.287 0.017 0.000 0.938 62 K CB -0.071 32.437 32.500 0.014 0.000 0.718 62 K HN 0.242 nan 8.250 nan 0.000 0.442 63 K N -0.239 120.236 120.400 0.124 0.000 2.026 63 K HA -0.246 4.078 4.320 0.008 0.000 0.208 63 K C 2.140 178.849 176.600 0.182 0.000 1.048 63 K CA 1.941 58.315 56.287 0.144 0.000 0.929 63 K CB -0.267 32.336 32.500 0.172 0.000 0.713 63 K HN 0.251 nan 8.250 nan 0.000 0.439 64 H N -0.456 118.728 119.070 0.190 0.000 2.457 64 H HA 0.017 4.577 4.556 0.007 0.000 0.294 64 H C 1.765 177.180 175.328 0.145 0.000 1.064 64 H CA 1.748 57.933 56.048 0.228 0.000 1.330 64 H CB -0.338 29.677 29.762 0.422 0.000 1.395 64 H HN 0.413 nan 8.280 nan 0.000 0.541 65 G N -1.272 107.572 108.800 0.072 0.000 2.418 65 G HA2 -0.256 3.708 3.960 0.008 0.000 0.217 65 G HA3 -0.256 3.708 3.960 0.008 0.000 0.217 65 G C 1.752 176.643 174.900 -0.016 0.000 1.158 65 G CA 1.254 46.348 45.100 -0.010 0.000 0.771 65 G HN 0.430 nan 8.290 nan 0.000 0.545 66 T N 0.744 115.301 114.554 0.005 0.000 2.777 66 T HA -0.077 4.277 4.350 0.008 0.000 0.266 66 T C 2.560 177.263 174.700 0.004 0.000 1.040 66 T CA 1.101 63.207 62.100 0.010 0.000 1.141 66 T CB -0.197 68.686 68.868 0.025 0.000 0.868 66 T HN 0.062 nan 8.240 nan 0.000 0.444 67 V N 1.262 121.160 119.914 -0.026 0.000 2.343 67 V HA -0.151 3.974 4.120 0.008 0.000 0.247 67 V C 2.643 178.704 176.094 -0.056 0.000 1.051 67 V CA 1.345 63.619 62.300 -0.043 0.000 1.036 67 V CB -0.682 31.092 31.823 -0.081 0.000 0.654 67 V HN 0.309 nan 8.190 nan 0.000 0.451 68 V N -0.291 119.547 119.914 -0.125 0.000 2.261 68 V HA -0.239 3.885 4.120 0.008 0.000 0.246 68 V C 2.283 178.403 176.094 0.043 0.000 1.047 68 V CA 1.991 64.271 62.300 -0.033 0.000 1.015 68 V CB -0.506 31.305 31.823 -0.019 0.000 0.642 68 V HN 0.428 nan 8.190 nan 0.000 0.446 69 L N -0.438 120.826 121.223 0.067 0.000 2.141 69 L HA -0.139 4.205 4.340 0.008 0.000 0.209 69 L C 2.597 179.618 176.870 0.251 0.000 1.094 69 L CA 1.682 56.630 54.840 0.181 0.000 0.763 69 L CB -0.989 41.136 42.059 0.110 0.000 0.908 69 L HN 0.385 nan 8.230 nan 0.000 0.437 70 T N 0.111 114.748 114.554 0.139 0.000 2.746 70 T HA -0.150 4.205 4.350 0.008 0.000 0.267 70 T C 2.038 176.792 174.700 0.091 0.000 1.039 70 T CA 1.347 63.527 62.100 0.133 0.000 1.142 70 T CB -0.123 68.791 68.868 0.078 0.000 0.866 70 T HN 0.448 nan 8.240 nan 0.000 0.444 71 A N 1.343 124.197 122.820 0.058 0.000 1.877 71 A HA -0.006 4.319 4.320 0.008 0.000 0.216 71 A C 2.232 179.789 177.584 -0.045 0.000 1.186 71 A CA 1.305 53.358 52.037 0.027 0.000 0.620 71 A CB -0.839 18.192 19.000 0.052 0.000 0.822 71 A HN 0.411 nan 8.150 nan 0.000 0.443 72 L N 0.238 121.408 121.223 -0.088 0.000 2.083 72 L HA -0.018 4.327 4.340 0.008 0.000 0.209 72 L C 2.329 178.921 176.870 -0.464 0.000 1.083 72 L CA 2.307 56.958 54.840 -0.316 0.000 0.752 72 L CB -1.067 40.808 42.059 -0.307 0.000 0.899 72 L HN 0.294 nan 8.230 nan 0.000 0.433 73 G N -1.087 107.531 108.800 -0.304 0.000 2.418 73 G HA2 -0.191 3.773 3.960 0.008 0.000 0.217 73 G HA3 -0.191 3.773 3.960 0.008 0.000 0.217 73 G C 1.514 176.208 174.900 -0.343 0.000 1.158 73 G CA 0.529 45.302 45.100 -0.545 0.000 0.771 73 G HN 0.587 nan 8.290 nan 0.000 0.545 74 G N 0.891 109.606 108.800 -0.142 0.000 2.422 74 G HA2 -0.134 3.830 3.960 0.008 0.000 0.218 74 G HA3 -0.134 3.830 3.960 0.008 0.000 0.218 74 G C 1.755 176.584 174.900 -0.118 0.000 1.146 74 G CA 0.722 45.766 45.100 -0.094 0.000 0.769 74 G HN 0.444 nan 8.290 nan 0.000 0.547 75 I N 0.286 120.772 120.570 -0.140 0.000 2.202 75 I HA -0.097 4.078 4.170 0.008 0.000 0.242 75 I C 2.682 178.736 176.117 -0.105 0.000 1.091 75 I CA 0.629 61.879 61.300 -0.084 0.000 1.368 75 I CB -0.192 37.751 38.000 -0.094 0.000 1.058 75 I HN 0.119 nan 8.210 nan 0.000 0.410 76 L N 0.533 121.600 121.223 -0.260 0.000 2.079 76 L HA -0.221 4.124 4.340 0.008 0.000 0.210 76 L C 2.318 179.029 176.870 -0.266 0.000 1.081 76 L CA 1.468 56.171 54.840 -0.228 0.000 0.752 76 L CB -0.582 41.206 42.059 -0.452 0.000 0.896 76 L HN 0.202 nan 8.230 nan 0.000 0.433 77 K N -0.228 120.010 120.400 -0.270 0.000 2.442 77 K HA -0.098 4.226 4.320 0.008 0.000 0.198 77 K C 1.672 178.125 176.600 -0.245 0.000 1.042 77 K CA 0.506 56.659 56.287 -0.224 0.000 0.958 77 K CB 0.087 32.496 32.500 -0.153 0.000 0.766 77 K HN 0.150 nan 8.250 nan 0.000 0.474 78 K N 0.796 121.057 120.400 -0.233 0.000 2.418 78 K HA 0.027 4.352 4.320 0.008 0.000 0.195 78 K C 0.023 176.399 176.600 -0.374 0.000 1.035 78 K CA 0.300 56.463 56.287 -0.207 0.000 1.003 78 K CB 0.201 32.665 32.500 -0.061 0.000 0.793 78 K HN 0.076 nan 8.250 nan 0.000 0.494 79 K N 0.139 120.089 120.400 -0.750 0.000 3.148 79 K HA -0.257 4.068 4.320 0.008 0.000 0.267 79 K C 0.693 176.759 176.600 -0.890 0.000 0.996 79 K CA 0.296 55.558 56.287 -1.709 0.000 0.737 79 K CB -1.897 29.660 32.500 -1.571 0.000 1.308 79 K HN 0.508 nan 8.250 nan 0.000 0.470 80 G N -0.210 108.340 108.800 -0.416 0.000 2.308 80 G HA2 -0.302 3.663 3.960 0.008 0.000 0.221 80 G HA3 -0.302 3.663 3.960 0.008 0.000 0.221 80 G C -0.072 174.403 174.900 -0.707 0.000 1.032 80 G CA 0.242 45.121 45.100 -0.369 0.000 0.623 80 G HN 0.531 nan 8.290 nan 0.000 0.506 81 H N 1.777 120.603 119.070 -0.406 0.000 2.768 81 H HA 0.446 5.006 4.556 0.008 0.000 0.219 81 H C 1.310 176.526 175.328 -0.186 0.000 1.898 81 H CA 0.596 56.478 56.048 -0.275 0.000 1.313 81 H CB -0.683 28.968 29.762 -0.184 0.000 1.701 81 H HN 0.791 nan 8.280 nan 0.000 0.534 82 H N -0.748 118.333 119.070 0.019 0.000 2.512 82 H HA 0.132 4.692 4.556 0.007 0.000 0.276 82 H C 1.202 176.541 175.328 0.018 0.000 1.126 82 H CA -0.038 56.019 56.048 0.016 0.000 1.060 82 H CB 0.612 30.388 29.762 0.024 0.000 1.646 82 H HN 0.361 nan 8.280 nan 0.000 0.571 83 E N 2.734 123.037 120.200 0.172 0.000 2.049 83 E HA -0.209 4.146 4.350 0.008 0.000 0.198 83 E C 2.362 179.019 176.600 0.094 0.000 1.007 83 E CA 2.230 58.709 56.400 0.132 0.000 0.809 83 E CB -0.319 29.417 29.700 0.059 0.000 0.749 83 E HN 0.504 nan 8.360 nan 0.000 0.450 84 A N 0.063 122.928 122.820 0.074 0.000 1.940 84 A HA -0.205 4.120 4.320 0.008 0.000 0.219 84 A C 2.060 179.678 177.584 0.056 0.000 1.176 84 A CA 1.966 54.035 52.037 0.053 0.000 0.631 84 A CB -0.629 18.395 19.000 0.040 0.000 0.814 84 A HN 0.339 nan 8.150 nan 0.000 0.446 85 E N -0.666 119.578 120.200 0.072 0.000 2.112 85 E HA 0.019 4.374 4.350 0.008 0.000 0.190 85 E C 1.905 178.537 176.600 0.054 0.000 0.979 85 E CA 0.757 57.195 56.400 0.062 0.000 0.814 85 E CB -0.232 29.507 29.700 0.065 0.000 0.762 85 E HN 0.584 nan 8.360 nan 0.000 0.460 86 L N 0.718 121.969 121.223 0.047 0.000 2.095 86 L HA -0.080 4.265 4.340 0.008 0.000 0.204 86 L C 2.254 179.118 176.870 -0.010 0.000 1.080 86 L CA 1.277 56.108 54.840 -0.015 0.000 0.759 86 L CB -0.090 41.906 42.059 -0.106 0.000 0.914 86 L HN -0.006 nan 8.230 nan 0.000 0.439 87 K N 0.145 120.557 120.400 0.020 0.000 2.015 87 K HA -0.203 4.122 4.320 0.008 0.000 0.216 87 K C -0.605 176.012 176.600 0.028 0.000 1.052 87 K CA 2.267 58.567 56.287 0.021 0.000 0.937 87 K CB -1.186 31.331 32.500 0.029 0.000 0.719 87 K HN 0.291 nan 8.250 nan 0.000 0.446 88 P HA -0.180 nan 4.420 nan 0.000 0.218 88 P C 1.569 178.914 177.300 0.075 0.000 1.148 88 P CA 1.377 64.504 63.100 0.045 0.000 0.822 88 P CB -0.039 31.689 31.700 0.047 0.000 0.784 89 L N -0.582 120.689 121.223 0.080 0.000 2.072 89 L HA -0.095 4.249 4.340 0.008 0.000 0.205 89 L C 2.820 179.765 176.870 0.125 0.000 1.079 89 L CA 1.475 56.387 54.840 0.121 0.000 0.752 89 L CB -1.072 41.012 42.059 0.041 0.000 0.906 89 L HN -0.054 nan 8.230 nan 0.000 0.436 90 A N -0.491 122.354 122.820 0.043 0.000 1.908 90 A HA -0.257 4.068 4.320 0.008 0.000 0.218 90 A C 2.175 179.869 177.584 0.182 0.000 1.181 90 A CA 1.584 53.687 52.037 0.111 0.000 0.627 90 A CB -0.450 18.573 19.000 0.038 0.000 0.818 90 A HN 0.492 nan 8.150 nan 0.000 0.445 91 Q N -0.110 119.735 119.800 0.075 0.000 2.079 91 Q HA -0.133 4.212 4.340 0.008 0.000 0.200 91 Q C 2.498 178.447 176.000 -0.085 0.000 0.974 91 Q CA 1.819 57.614 55.803 -0.013 0.000 0.840 91 Q CB -0.279 28.448 28.738 -0.018 0.000 0.898 91 Q HN 0.857 nan 8.270 nan 0.000 0.430 92 S N -0.185 115.498 115.700 -0.028 0.000 2.406 92 S HA -0.153 4.322 4.470 0.008 0.000 0.228 92 S C 1.521 175.920 174.600 -0.335 0.000 1.020 92 S CA 1.044 59.127 58.200 -0.195 0.000 0.965 92 S CB -0.342 62.790 63.200 -0.112 0.000 0.798 92 S HN 0.392 nan 8.310 nan 0.000 0.488 93 H N 1.560 120.574 119.070 -0.094 0.000 2.462 93 H HA 0.410 4.971 4.556 0.008 0.000 0.292 93 H C 2.359 177.509 175.328 -0.297 0.000 1.049 93 H CA 1.151 57.210 56.048 0.017 0.000 1.334 93 H CB -0.374 29.520 29.762 0.220 0.000 1.404 93 H HN 0.591 nan 8.280 nan 0.000 0.544 94 A N -0.491 122.050 122.820 -0.465 0.000 1.887 94 A HA -0.054 4.270 4.320 0.008 0.000 0.212 94 A C 2.255 179.154 177.584 -1.142 0.000 1.198 94 A CA 1.547 52.734 52.037 -1.417 0.000 0.628 94 A CB -0.476 17.728 19.000 -1.326 0.000 0.847 94 A HN 0.377 nan 8.150 nan 0.000 0.449 95 T N -0.705 113.491 114.554 -0.596 0.000 2.852 95 T HA 0.005 4.360 4.350 0.008 0.000 0.256 95 T C 2.014 176.508 174.700 -0.344 0.000 1.038 95 T CA 1.387 63.247 62.100 -0.399 0.000 1.141 95 T CB -0.030 68.685 68.868 -0.254 0.000 0.869 95 T HN 0.425 nan 8.240 nan 0.000 0.439 96 K N -0.138 120.017 120.400 -0.409 0.000 2.099 96 K HA -0.026 4.299 4.320 0.008 0.000 0.203 96 K C 2.059 178.438 176.600 -0.370 0.000 1.047 96 K CA 0.693 56.733 56.287 -0.413 0.000 0.963 96 K CB 0.096 32.277 32.500 -0.531 0.000 0.759 96 K HN 0.336 nan 8.250 nan 0.000 0.451 97 H N 1.098 120.012 119.070 -0.259 0.000 2.544 97 H HA 0.125 4.685 4.556 0.007 0.000 0.269 97 H C -0.009 175.206 175.328 -0.189 0.000 0.970 97 H CA 0.464 56.358 56.048 -0.257 0.000 1.219 97 H CB 0.446 29.980 29.762 -0.380 0.000 1.421 97 H HN 0.072 nan 8.280 nan 0.000 0.555 98 K N 0.559 120.852 120.400 -0.178 0.000 3.150 98 K HA -0.138 4.187 4.320 0.008 0.000 0.267 98 K C -0.520 176.170 176.600 0.149 0.000 1.028 98 K CA 0.269 56.509 56.287 -0.079 0.000 0.753 98 K CB -2.175 30.369 32.500 0.073 0.000 1.288 98 K HN 0.259 nan 8.250 nan 0.000 0.473 99 I N 2.472 123.108 120.570 0.109 0.000 2.291 99 I HA 0.156 4.330 4.170 0.008 0.000 0.290 99 I C -1.426 174.919 176.117 0.379 0.000 1.050 99 I CA -2.638 58.814 61.300 0.254 0.000 1.245 99 I CB 0.298 38.520 38.000 0.370 0.000 1.405 99 I HN -0.047 nan 8.210 nan 0.000 0.478 100 P HA 0.049 nan 4.420 nan 0.000 0.269 100 P C 1.147 178.481 177.300 0.058 0.000 1.215 100 P CA -0.290 62.815 63.100 0.008 0.000 0.780 100 P CB 1.570 33.017 31.700 -0.420 0.000 0.898 101 I N 1.797 122.456 120.570 0.148 0.000 2.530 101 I HA -0.256 3.918 4.170 0.008 0.000 0.257 101 I C 2.186 178.226 176.117 -0.128 0.000 1.179 101 I CA 1.751 63.033 61.300 -0.030 0.000 1.440 101 I CB -0.614 37.336 38.000 -0.084 0.000 1.087 101 I HN 0.271 nan 8.210 nan 0.000 0.440 102 K N -0.080 120.191 120.400 -0.214 0.000 2.057 102 K HA -0.208 4.117 4.320 0.008 0.000 0.207 102 K C 1.919 178.176 176.600 -0.573 0.000 1.049 102 K CA 1.793 57.845 56.287 -0.392 0.000 0.931 102 K CB -0.477 31.792 32.500 -0.386 0.000 0.714 102 K HN 0.337 nan 8.250 nan 0.000 0.440 103 Y N 0.180 120.220 120.300 -0.432 0.000 2.293 103 Y HA -0.081 4.472 4.550 0.006 0.000 0.291 103 Y C 1.879 177.756 175.900 -0.039 0.000 1.137 103 Y CA 0.417 58.384 58.100 -0.222 0.000 1.202 103 Y CB -0.429 38.099 38.460 0.114 0.000 0.990 103 Y HN 0.002 nan 8.280 nan 0.000 0.537 104 L N 0.188 121.484 121.223 0.122 0.000 2.201 104 L HA -0.160 4.185 4.340 0.008 0.000 0.212 104 L C 2.294 179.221 176.870 0.096 0.000 1.105 104 L CA 1.504 56.416 54.840 0.121 0.000 0.775 104 L CB -1.032 41.032 42.059 0.008 0.000 0.913 104 L HN 0.333 nan 8.230 nan 0.000 0.440 105 E N -0.299 119.893 120.200 -0.013 0.000 2.046 105 E HA -0.201 4.154 4.350 0.008 0.000 0.190 105 E C 2.267 178.966 176.600 0.166 0.000 0.982 105 E CA 0.826 57.240 56.400 0.024 0.000 0.800 105 E CB 0.054 29.707 29.700 -0.077 0.000 0.756 105 E HN 0.228 nan 8.360 nan 0.000 0.449 106 F N 1.306 121.273 119.950 0.029 0.000 2.069 106 F HA -0.186 4.344 4.527 0.004 0.000 0.298 106 F C 2.461 178.295 175.800 0.055 0.000 1.113 106 F CA 0.818 58.778 58.000 -0.067 0.000 1.214 106 F CB -0.975 37.820 39.000 -0.341 0.000 0.978 106 F HN 0.113 nan 8.300 nan 0.000 0.474 107 I N -0.801 119.949 120.570 0.301 0.000 2.361 107 I HA -0.291 3.884 4.170 0.008 0.000 0.251 107 I C 2.257 178.490 176.117 0.194 0.000 1.133 107 I CA 1.031 62.467 61.300 0.225 0.000 1.413 107 I CB -0.202 37.936 38.000 0.230 0.000 1.073 107 I HN 0.030 nan 8.210 nan 0.000 0.424 108 S N 0.565 116.385 115.700 0.200 0.000 2.356 108 S HA -0.190 4.285 4.470 0.008 0.000 0.223 108 S C 1.537 176.247 174.600 0.183 0.000 1.032 108 S CA 1.507 59.814 58.200 0.179 0.000 1.005 108 S CB -0.318 62.986 63.200 0.173 0.000 0.867 108 S HN 0.506 nan 8.310 nan 0.000 0.449 109 D N 1.699 122.221 120.400 0.204 0.000 2.178 109 D HA 0.046 4.690 4.640 0.008 0.000 0.202 109 D C 2.070 178.501 176.300 0.219 0.000 0.974 109 D CA 1.045 55.173 54.000 0.213 0.000 0.841 109 D CB -0.396 40.539 40.800 0.224 0.000 0.953 109 D HN 0.386 nan 8.370 nan 0.000 0.478 110 A N 0.670 123.607 122.820 0.195 0.000 1.969 110 A HA -0.109 4.215 4.320 0.008 0.000 0.218 110 A C 2.325 180.011 177.584 0.170 0.000 1.169 110 A CA 0.699 52.833 52.037 0.162 0.000 0.635 110 A CB -0.575 18.492 19.000 0.111 0.000 0.810 110 A HN 0.183 nan 8.150 nan 0.000 0.445 111 I N -0.082 120.579 120.570 0.153 0.000 2.252 111 I HA -0.201 3.973 4.170 0.008 0.000 0.245 111 I C 2.050 178.241 176.117 0.123 0.000 1.102 111 I CA 0.766 62.141 61.300 0.124 0.000 1.385 111 I CB -0.221 37.855 38.000 0.127 0.000 1.064 111 I HN 0.233 nan 8.210 nan 0.000 0.414 112 I N 0.301 120.986 120.570 0.192 0.000 2.315 112 I HA -0.293 3.882 4.170 0.008 0.000 0.248 112 I C 2.565 178.856 176.117 0.291 0.000 1.117 112 I CA 1.786 63.245 61.300 0.265 0.000 1.404 112 I CB -1.600 36.592 38.000 0.320 0.000 1.071 112 I HN 0.339 nan 8.210 nan 0.000 0.419 113 H N 1.063 120.245 119.070 0.186 0.000 2.321 113 H HA -0.099 4.461 4.556 0.006 0.000 0.300 113 H C 2.198 177.595 175.328 0.114 0.000 1.087 113 H CA 2.011 58.160 56.048 0.167 0.000 1.319 113 H CB -0.014 29.810 29.762 0.102 0.000 1.379 113 H HN 0.007 nan 8.280 nan 0.000 0.501 114 V N 0.702 120.689 119.914 0.121 0.000 2.407 114 V HA -0.247 3.878 4.120 0.008 0.000 0.248 114 V C 2.657 178.714 176.094 -0.062 0.000 1.055 114 V CA 1.778 64.083 62.300 0.007 0.000 1.049 114 V CB -0.627 31.211 31.823 0.025 0.000 0.662 114 V HN 0.413 nan 8.190 nan 0.000 0.455 115 L N -1.063 120.108 121.223 -0.087 0.000 2.046 115 L HA -0.178 4.167 4.340 0.008 0.000 0.208 115 L C 2.677 179.470 176.870 -0.129 0.000 1.077 115 L CA 1.488 56.192 54.840 -0.226 0.000 0.747 115 L CB -0.771 40.761 42.059 -0.878 0.000 0.896 115 L HN 0.403 nan 8.230 nan 0.000 0.432 116 H N -1.497 117.586 119.070 0.022 0.000 2.395 116 H HA -0.100 4.460 4.556 0.007 0.000 0.299 116 H C 2.586 177.881 175.328 -0.056 0.000 1.070 116 H CA 1.577 57.683 56.048 0.098 0.000 1.356 116 H CB 0.049 29.870 29.762 0.099 0.000 1.401 116 H HN 0.220 nan 8.280 nan 0.000 0.524 117 S N 0.350 116.011 115.700 -0.065 0.000 2.368 117 S HA -0.093 4.381 4.470 0.008 0.000 0.224 117 S C 1.886 176.385 174.600 -0.168 0.000 1.029 117 S CA 1.138 59.247 58.200 -0.150 0.000 0.988 117 S CB 0.124 63.188 63.200 -0.227 0.000 0.838 117 S HN 0.381 nan 8.310 nan 0.000 0.462 118 K N -0.475 119.770 120.400 -0.258 0.000 2.365 118 K HA 0.075 4.400 4.320 0.008 0.000 0.197 118 K C 0.069 176.238 176.600 -0.719 0.000 1.042 118 K CA 0.590 56.569 56.287 -0.515 0.000 0.987 118 K CB 0.077 32.142 32.500 -0.725 0.000 0.779 118 K HN 0.497 nan 8.250 nan 0.000 0.484 119 H N 0.584 119.627 119.070 -0.045 0.000 2.616 119 H HA 0.175 4.735 4.556 0.007 0.000 0.229 119 H C -2.632 172.737 175.328 0.067 0.000 1.418 119 H CA -1.961 54.086 56.048 -0.003 0.000 1.248 119 H CB 0.341 30.087 29.762 -0.028 0.000 1.822 119 H HN 0.054 nan 8.280 nan 0.000 0.522 120 P HA 0.015 nan 4.420 nan 0.000 0.263 120 P C 1.186 178.565 177.300 0.132 0.000 1.195 120 P CA 1.225 64.405 63.100 0.133 0.000 0.762 120 P CB 0.979 32.709 31.700 0.052 0.000 0.799 121 G N 3.020 111.917 108.800 0.161 0.000 2.184 121 G HA2 -0.260 3.705 3.960 0.008 0.000 0.264 121 G HA3 -0.260 3.705 3.960 0.008 0.000 0.264 121 G C 0.446 175.422 174.900 0.127 0.000 0.975 121 G CA 0.504 45.675 45.100 0.118 0.000 0.642 121 G HN 0.588 nan 8.290 nan 0.000 0.536 122 D N -1.248 119.257 120.400 0.175 0.000 2.571 122 D HA 0.380 5.025 4.640 0.008 0.000 0.239 122 D C -0.274 176.157 176.300 0.218 0.000 1.267 122 D CA -0.535 53.560 54.000 0.158 0.000 0.823 122 D CB -0.062 40.821 40.800 0.140 0.000 1.056 122 D HN 0.148 nan 8.370 nan 0.000 0.494 123 F N 0.721 120.688 119.950 0.030 0.000 2.769 123 F HA 0.571 5.104 4.527 0.010 0.000 0.358 123 F C 0.459 176.267 175.800 0.013 0.000 1.285 123 F CA -1.122 56.845 58.000 -0.056 0.000 1.199 123 F CB 0.266 39.129 39.000 -0.228 0.000 1.558 123 F HN -0.088 nan 8.300 nan 0.000 0.583 124 G N 1.682 110.460 108.800 -0.036 0.000 2.732 124 G HA2 0.304 4.268 3.960 0.008 0.000 0.244 124 G HA3 0.304 4.268 3.960 0.008 0.000 0.244 124 G C 0.964 175.729 174.900 -0.226 0.000 1.226 124 G CA 0.025 45.068 45.100 -0.094 0.000 0.860 124 G HN 0.844 nan 8.290 nan 0.000 0.583 125 A N 0.508 123.249 122.820 -0.131 0.000 1.908 125 A HA -0.144 4.180 4.320 0.008 0.000 0.218 125 A C 2.098 179.596 177.584 -0.144 0.000 1.181 125 A CA 2.396 54.354 52.037 -0.132 0.000 0.627 125 A CB -0.528 18.429 19.000 -0.071 0.000 0.818 125 A HN 0.740 nan 8.150 nan 0.000 0.445 126 D N 0.237 120.574 120.400 -0.105 0.000 2.178 126 D HA 0.030 4.674 4.640 0.008 0.000 0.202 126 D C 1.762 178.003 176.300 -0.098 0.000 0.974 126 D CA 1.460 55.410 54.000 -0.083 0.000 0.841 126 D CB -0.716 40.055 40.800 -0.048 0.000 0.953 126 D HN 0.395 nan 8.370 nan 0.000 0.478 127 A N 0.421 123.162 122.820 -0.131 0.000 1.873 127 A HA -0.207 4.118 4.320 0.008 0.000 0.215 127 A C 2.285 179.755 177.584 -0.190 0.000 1.186 127 A CA 1.694 53.680 52.037 -0.084 0.000 0.616 127 A CB -0.896 18.110 19.000 0.009 0.000 0.823 127 A HN 0.320 nan 8.150 nan 0.000 0.442 128 Q N -0.529 118.905 119.800 -0.611 0.000 2.124 128 Q HA -0.117 4.228 4.340 0.008 0.000 0.202 128 Q C 2.027 177.942 176.000 -0.142 0.000 0.977 128 Q CA 1.579 57.048 55.803 -0.556 0.000 0.850 128 Q CB -0.486 27.901 28.738 -0.585 0.000 0.901 128 Q HN 0.592 nan 8.270 nan 0.000 0.429 129 G N 0.330 109.050 108.800 -0.133 0.000 2.421 129 G HA2 -0.261 3.703 3.960 0.008 0.000 0.216 129 G HA3 -0.261 3.703 3.960 0.008 0.000 0.216 129 G C 1.442 176.302 174.900 -0.067 0.000 1.171 129 G CA 0.930 45.985 45.100 -0.076 0.000 0.775 129 G HN 0.495 nan 8.290 nan 0.000 0.543 130 A N 0.109 122.886 122.820 -0.071 0.000 1.898 130 A HA 0.044 4.369 4.320 0.008 0.000 0.216 130 A C 2.325 179.862 177.584 -0.078 0.000 1.181 130 A CA 2.231 54.206 52.037 -0.102 0.000 0.620 130 A CB -0.366 18.582 19.000 -0.086 0.000 0.819 130 A HN 0.380 nan 8.150 nan 0.000 0.442 131 M N 0.042 119.661 119.600 0.032 0.000 2.159 131 M HA -0.079 4.406 4.480 0.008 0.000 0.263 131 M C 1.940 178.281 176.300 0.068 0.000 1.063 131 M CA 2.311 57.669 55.300 0.096 0.000 1.110 131 M CB -1.029 31.729 32.600 0.264 0.000 1.374 131 M HN 0.357 nan 8.290 nan 0.000 0.411 132 T N 0.418 115.007 114.554 0.059 0.000 2.708 132 T HA -0.136 4.219 4.350 0.008 0.000 0.266 132 T C 1.819 176.527 174.700 0.014 0.000 1.037 132 T CA 1.613 63.746 62.100 0.055 0.000 1.146 132 T CB -0.158 68.737 68.868 0.046 0.000 0.865 132 T HN 0.426 nan 8.240 nan 0.000 0.435 133 K N 1.021 121.395 120.400 -0.043 0.000 2.063 133 K HA -0.038 4.287 4.320 0.008 0.000 0.208 133 K C 2.638 179.186 176.600 -0.086 0.000 1.048 133 K CA 1.251 57.489 56.287 -0.083 0.000 0.928 133 K CB -0.295 32.109 32.500 -0.159 0.000 0.713 133 K HN 0.287 nan 8.250 nan 0.000 0.442 134 A N 1.325 124.071 122.820 -0.124 0.000 1.902 134 A HA -0.128 4.197 4.320 0.008 0.000 0.217 134 A C 2.096 179.729 177.584 0.082 0.000 1.181 134 A CA 1.246 53.243 52.037 -0.066 0.000 0.623 134 A CB -0.583 18.375 19.000 -0.070 0.000 0.818 134 A HN 0.168 nan 8.150 nan 0.000 0.443 135 L N -0.822 120.445 121.223 0.073 0.000 2.201 135 L HA -0.160 4.184 4.340 0.008 0.000 0.212 135 L C 2.495 179.474 176.870 0.182 0.000 1.105 135 L CA 1.290 56.212 54.840 0.135 0.000 0.775 135 L CB -0.448 41.679 42.059 0.114 0.000 0.913 135 L HN 0.476 nan 8.230 nan 0.000 0.440 136 E N -0.149 120.115 120.200 0.106 0.000 2.107 136 E HA -0.209 4.146 4.350 0.008 0.000 0.191 136 E C 2.072 178.719 176.600 0.077 0.000 0.982 136 E CA 0.707 57.152 56.400 0.075 0.000 0.809 136 E CB -0.024 29.698 29.700 0.038 0.000 0.756 136 E HN 0.237 nan 8.360 nan 0.000 0.459 137 L N 0.629 121.917 121.223 0.109 0.000 2.046 137 L HA -0.136 4.209 4.340 0.008 0.000 0.208 137 L C 2.075 179.052 176.870 0.178 0.000 1.077 137 L CA 1.488 56.417 54.840 0.148 0.000 0.747 137 L CB -0.504 41.682 42.059 0.213 0.000 0.896 137 L HN 0.079 nan 8.230 nan 0.000 0.432 138 F N 0.401 120.365 119.950 0.024 0.000 2.102 138 F HA -0.219 4.312 4.527 0.006 0.000 0.298 138 F C 2.742 178.477 175.800 -0.108 0.000 1.105 138 F CA 2.104 60.047 58.000 -0.094 0.000 1.239 138 F CB -0.399 38.545 39.000 -0.093 0.000 0.991 138 F HN 0.058 nan 8.300 nan 0.000 0.474 139 R N 0.210 120.644 120.500 -0.110 0.000 2.081 139 R HA -0.208 4.136 4.340 0.008 0.000 0.235 139 R C 2.164 178.318 176.300 -0.244 0.000 1.131 139 R CA 1.801 57.752 56.100 -0.247 0.000 0.960 139 R CB -0.613 29.662 30.300 -0.041 0.000 0.856 139 R HN 0.362 nan 8.270 nan 0.000 0.436 140 N N 0.366 118.994 118.700 -0.120 0.000 2.188 140 N HA -0.140 4.604 4.740 0.008 0.000 0.184 140 N C 0.926 176.371 175.510 -0.108 0.000 1.018 140 N CA 1.693 54.688 53.050 -0.091 0.000 0.858 140 N CB -0.048 38.423 38.487 -0.027 0.000 0.989 140 N HN 0.213 nan 8.380 nan 0.000 0.426 141 D N -0.295 120.040 120.400 -0.109 0.000 2.224 141 D HA -0.006 4.639 4.640 0.008 0.000 0.205 141 D C 1.842 178.032 176.300 -0.184 0.000 0.965 141 D CA 0.504 54.454 54.000 -0.083 0.000 0.852 141 D CB -0.001 40.820 40.800 0.035 0.000 0.947 141 D HN 0.402 nan 8.370 nan 0.000 0.494 142 I N 0.931 121.286 120.570 -0.357 0.000 2.286 142 I HA -0.183 3.992 4.170 0.008 0.000 0.245 142 I C 2.400 178.258 176.117 -0.432 0.000 1.104 142 I CA 0.694 61.721 61.300 -0.456 0.000 1.397 142 I CB -0.145 37.424 38.000 -0.718 0.000 1.072 142 I HN -0.086 nan 8.210 nan 0.000 0.417 143 A N 0.912 123.508 122.820 -0.373 0.000 1.940 143 A HA -0.206 4.119 4.320 0.008 0.000 0.219 143 A C 2.535 180.083 177.584 -0.059 0.000 1.176 143 A CA 1.925 53.820 52.037 -0.238 0.000 0.631 143 A CB -0.751 18.153 19.000 -0.160 0.000 0.814 143 A HN 0.441 nan 8.150 nan 0.000 0.446 144 A N -0.275 122.510 122.820 -0.059 0.000 1.902 144 A HA -0.146 4.179 4.320 0.008 0.000 0.217 144 A C 2.064 179.673 177.584 0.041 0.000 1.181 144 A CA 1.778 53.813 52.037 -0.004 0.000 0.623 144 A CB -0.335 18.658 19.000 -0.012 0.000 0.818 144 A HN 0.354 nan 8.150 nan 0.000 0.443 145 K N -1.016 119.409 120.400 0.042 0.000 2.148 145 K HA -0.098 4.226 4.320 0.008 0.000 0.204 145 K C 1.760 178.495 176.600 0.225 0.000 1.050 145 K CA 1.103 57.451 56.287 0.102 0.000 0.942 145 K CB -0.595 31.954 32.500 0.083 0.000 0.724 145 K HN 0.607 nan 8.250 nan 0.000 0.446 146 Y N 1.618 121.928 120.300 0.018 0.000 2.200 146 Y HA -0.124 4.431 4.550 0.009 0.000 0.290 146 Y C 2.475 178.417 175.900 0.070 0.000 1.137 146 Y CA 0.827 58.979 58.100 0.086 0.000 1.163 146 Y CB -0.478 38.056 38.460 0.124 0.000 0.988 146 Y HN 0.063 nan 8.280 nan 0.000 0.518 147 K N 0.513 121.028 120.400 0.192 0.000 2.097 147 K HA -0.225 4.099 4.320 0.008 0.000 0.206 147 K C 2.121 178.763 176.600 0.070 0.000 1.049 147 K CA 1.604 57.949 56.287 0.096 0.000 0.933 147 K CB -0.145 32.390 32.500 0.058 0.000 0.717 147 K HN 0.336 nan 8.250 nan 0.000 0.442 148 E N 0.477 120.720 120.200 0.072 0.000 2.058 148 E HA -0.202 4.152 4.350 0.008 0.000 0.194 148 E C 1.723 178.347 176.600 0.041 0.000 0.997 148 E CA 1.411 57.840 56.400 0.047 0.000 0.801 148 E CB -0.024 29.703 29.700 0.046 0.000 0.746 148 E HN 0.358 nan 8.360 nan 0.000 0.450 149 L N -0.749 120.507 121.223 0.054 0.000 2.554 149 L HA 0.155 4.500 4.340 0.008 0.000 0.226 149 L C 1.480 178.376 176.870 0.043 0.000 1.137 149 L CA 0.376 55.236 54.840 0.033 0.000 0.863 149 L CB 0.045 42.106 42.059 0.005 0.000 0.985 149 L HN 0.393 nan 8.230 nan 0.000 0.451 150 G N 0.556 109.387 108.800 0.052 0.000 2.179 150 G HA2 -0.353 3.612 3.960 0.008 0.000 0.257 150 G HA3 -0.353 3.612 3.960 0.008 0.000 0.257 150 G C 0.086 175.001 174.900 0.025 0.000 1.010 150 G CA -0.038 45.079 45.100 0.028 0.000 0.736 150 G HN 0.255 nan 8.290 nan 0.000 0.513 151 F N 1.413 121.292 119.950 -0.119 0.000 2.427 151 F HA 0.668 5.199 4.527 0.008 0.000 0.352 151 F C 0.415 176.127 175.800 -0.147 0.000 1.100 151 F CA -0.537 57.341 58.000 -0.204 0.000 1.191 151 F CB 0.948 39.686 39.000 -0.436 0.000 1.128 151 F HN 0.172 nan 8.300 nan 0.000 0.533 152 Q N 0.000 119.122 119.800 -1.130 0.000 2.315 152 Q HA 0.000 4.345 4.340 0.008 0.000 0.214 152 Q CA 0.000 55.293 55.803 -0.850 0.000 1.022 152 Q CB 0.000 28.490 28.738 -0.413 0.000 1.108 152 Q HN 0.000 nan 8.270 nan 0.000 0.481