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 2wql_1_C DATA FIRST_RESID 3 DATA SEQUENCE AQSHSLEITS SVSAEKIFSG IVLDVDTVIP KAATGAYKSV EVKGDGGAGT DATA SEQUENCE VRIITLPEGS PITTMTVRTD AVNKEALSYD STVIDGDILL GFIESIETHM DATA SEQUENCE VVVPTADGGS ITKTTAIFHT KGDAVVPEEN IKFADAQNTA LFKAIEAYLI DATA SEQUENCE AN 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.612 177.584 0.046 0.000 1.274 3 A CA 0.000 52.061 52.037 0.040 0.000 0.836 3 A CB 0.000 19.002 19.000 0.004 0.000 0.831 4 Q N 1.468 121.324 119.800 0.093 0.000 2.315 4 Q HA 0.419 4.759 4.340 0.000 0.000 0.289 4 Q C 0.372 176.509 176.000 0.229 0.000 1.044 4 Q CA 1.112 57.013 55.803 0.164 0.000 0.920 4 Q CB 0.365 29.216 28.738 0.188 0.000 1.214 4 Q HN 1.401 nan 8.270 nan 0.000 0.392 5 S N 2.807 118.639 115.700 0.220 0.000 2.618 5 S HA 0.614 5.084 4.470 0.000 0.000 0.277 5 S C -1.552 173.223 174.600 0.292 0.000 1.138 5 S CA -0.899 57.412 58.200 0.186 0.000 0.844 5 S CB 1.947 65.180 63.200 0.055 0.000 1.127 5 S HN 0.827 nan 8.310 nan 0.000 0.474 6 H N 0.019 119.160 119.070 0.119 0.000 3.085 6 H HA 0.660 5.216 4.556 0.000 0.000 0.356 6 H C -1.179 174.186 175.328 0.062 0.000 1.178 6 H CA 0.122 56.250 56.048 0.134 0.000 1.214 6 H CB 1.938 31.858 29.762 0.263 0.000 1.881 6 H HN 1.040 nan 8.280 nan 0.000 0.538 7 S N 4.249 119.549 115.700 -0.666 0.000 2.542 7 S HA 0.662 5.132 4.470 0.000 0.000 0.293 7 S C -1.650 172.658 174.600 -0.486 0.000 1.089 7 S CA -0.906 57.050 58.200 -0.406 0.000 0.961 7 S CB 1.958 65.040 63.200 -0.197 0.000 1.062 7 S HN 0.598 nan 8.310 nan 0.000 0.483 8 L N 1.427 122.536 121.223 -0.191 0.000 2.385 8 L HA 0.774 5.115 4.340 0.000 0.000 0.273 8 L C -1.408 175.413 176.870 -0.081 0.000 0.990 8 L CA -0.264 54.520 54.840 -0.092 0.000 0.821 8 L CB 1.830 43.896 42.059 0.012 0.000 1.279 8 L HN 0.825 nan 8.230 nan 0.000 0.412 9 E N 5.251 125.399 120.200 -0.087 0.000 2.187 9 E HA 0.657 5.007 4.350 0.000 0.000 0.268 9 E C -1.166 175.349 176.600 -0.141 0.000 0.896 9 E CA -0.070 56.273 56.400 -0.094 0.000 0.766 9 E CB 2.167 31.824 29.700 -0.071 0.000 1.142 9 E HN 0.525 nan 8.360 nan 0.000 0.408 10 I N 2.072 122.510 120.570 -0.221 0.000 2.418 10 I HA 0.306 4.477 4.170 0.000 0.000 0.287 10 I C -0.336 175.621 176.117 -0.267 0.000 1.008 10 I CA -0.703 60.384 61.300 -0.354 0.000 1.104 10 I CB 2.128 39.649 38.000 -0.798 0.000 1.264 10 I HN 0.332 nan 8.210 nan 0.000 0.438 11 T N 3.882 118.343 114.554 -0.155 0.000 2.909 11 T HA 0.437 4.787 4.350 0.000 0.000 0.286 11 T C -0.202 174.507 174.700 0.014 0.000 1.002 11 T CA -0.367 61.703 62.100 -0.051 0.000 1.074 11 T CB 1.392 70.245 68.868 -0.026 0.000 0.984 11 T HN 0.594 nan 8.240 nan 0.000 0.495 12 S N 0.098 115.849 115.700 0.085 0.000 2.556 12 S HA 0.427 4.897 4.470 0.000 0.000 0.271 12 S C 1.034 175.690 174.600 0.094 0.000 1.135 12 S CA -0.436 57.853 58.200 0.148 0.000 0.858 12 S CB 1.392 64.768 63.200 0.292 0.000 1.114 12 S HN 0.699 nan 8.310 nan 0.000 0.468 13 S N 1.839 117.584 115.700 0.076 0.000 2.527 13 S HA 0.169 4.639 4.470 0.000 0.000 0.222 13 S C 0.610 175.237 174.600 0.046 0.000 0.985 13 S CA 0.025 58.255 58.200 0.049 0.000 0.921 13 S CB -0.323 62.898 63.200 0.035 0.000 0.772 13 S HN 0.513 nan 8.310 nan 0.000 0.529 14 V N 3.702 123.651 119.914 0.058 0.000 2.775 14 V HA 0.342 4.462 4.120 0.000 0.000 0.299 14 V C 0.986 177.112 176.094 0.053 0.000 1.062 14 V CA -0.307 62.019 62.300 0.042 0.000 1.063 14 V CB 1.115 32.954 31.823 0.027 0.000 0.994 14 V HN 0.651 nan 8.190 nan 0.000 0.483 15 S N 3.700 119.423 115.700 0.039 0.000 2.584 15 S HA 0.335 4.805 4.470 0.000 0.000 0.270 15 S C 1.301 175.937 174.600 0.059 0.000 1.346 15 S CA 0.045 58.270 58.200 0.041 0.000 1.018 15 S CB 1.216 64.433 63.200 0.028 0.000 0.899 15 S HN 1.094 nan 8.310 nan 0.000 0.542 16 A N 1.502 124.357 122.820 0.058 0.000 1.883 16 A HA -0.101 4.220 4.320 0.000 0.000 0.217 16 A C 2.143 179.782 177.584 0.090 0.000 1.186 16 A CA 1.785 53.866 52.037 0.074 0.000 0.624 16 A CB -1.283 17.740 19.000 0.038 0.000 0.822 16 A HN 0.982 nan 8.150 nan 0.000 0.444 17 E N -0.725 119.511 120.200 0.059 0.000 2.058 17 E HA -0.233 4.117 4.350 0.000 0.000 0.194 17 E C 2.151 178.819 176.600 0.114 0.000 0.997 17 E CA 1.656 58.102 56.400 0.077 0.000 0.801 17 E CB -0.102 29.623 29.700 0.043 0.000 0.746 17 E HN 0.616 nan 8.360 nan 0.000 0.450 18 K N 0.194 120.637 120.400 0.073 0.000 2.062 18 K HA -0.092 4.228 4.320 0.000 0.000 0.205 18 K C 2.057 178.681 176.600 0.039 0.000 1.051 18 K CA 0.626 56.942 56.287 0.049 0.000 0.941 18 K CB 0.121 32.635 32.500 0.023 0.000 0.719 18 K HN 0.043 nan 8.250 nan 0.000 0.440 19 I N 0.653 121.254 120.570 0.052 0.000 2.179 19 I HA -0.261 3.909 4.170 0.000 0.000 0.242 19 I C 2.139 178.277 176.117 0.034 0.000 1.088 19 I CA 1.304 62.608 61.300 0.006 0.000 1.357 19 I CB -0.809 37.236 38.000 0.076 0.000 1.051 19 I HN 0.151 nan 8.210 nan 0.000 0.409 20 F N 2.269 122.206 119.950 -0.022 0.000 2.161 20 F HA -0.271 4.256 4.527 0.000 0.000 0.300 20 F C 2.898 178.666 175.800 -0.054 0.000 1.089 20 F CA 1.844 59.828 58.000 -0.026 0.000 1.282 20 F CB -0.253 38.749 39.000 0.003 0.000 1.010 20 F HN 0.161 nan 8.300 nan 0.000 0.485 21 S N -0.643 115.088 115.700 0.051 0.000 2.402 21 S HA -0.036 4.434 4.470 0.000 0.000 0.229 21 S C 2.316 176.837 174.600 -0.132 0.000 1.021 21 S CA 0.927 59.102 58.200 -0.042 0.000 0.974 21 S CB -1.310 61.911 63.200 0.036 0.000 0.800 21 S HN 0.407 nan 8.310 nan 0.000 0.484 22 G N 2.389 111.114 108.800 -0.125 0.000 2.396 22 G HA2 0.084 4.044 3.960 0.000 0.000 0.214 22 G HA3 0.084 4.044 3.960 0.000 0.000 0.214 22 G C 1.478 176.236 174.900 -0.236 0.000 1.166 22 G CA 0.685 45.695 45.100 -0.151 0.000 0.793 22 G HN 0.753 nan 8.290 nan 0.000 0.533 23 I N -1.975 118.426 120.570 -0.283 0.000 3.728 23 I HA 0.307 4.477 4.170 0.000 0.000 0.307 23 I C 1.336 177.197 176.117 -0.427 0.000 1.276 23 I CA 0.186 61.306 61.300 -0.300 0.000 1.285 23 I CB 0.356 38.222 38.000 -0.223 0.000 1.038 23 I HN 0.016 nan 8.210 nan 0.000 0.445 24 V N 0.489 120.052 119.914 -0.585 0.000 3.449 24 V HA 0.116 4.236 4.120 0.000 0.000 0.208 24 V C 2.088 177.864 176.094 -0.530 0.000 1.269 24 V CA 0.172 61.997 62.300 -0.792 0.000 1.301 24 V CB 0.122 31.152 31.823 -1.322 0.000 1.306 24 V HN 0.223 nan 8.190 nan 0.000 0.531 25 L N 0.549 121.490 121.223 -0.470 0.000 2.046 25 L HA -0.099 4.241 4.340 0.000 0.000 0.208 25 L C 1.362 178.142 176.870 -0.150 0.000 1.077 25 L CA 1.642 56.346 54.840 -0.226 0.000 0.747 25 L CB -0.347 41.645 42.059 -0.111 0.000 0.896 25 L HN 0.428 nan 8.230 nan 0.000 0.432 26 D N -1.308 118.998 120.400 -0.156 0.000 2.402 26 D HA 0.026 4.666 4.640 0.000 0.000 0.216 26 D C 1.807 178.021 176.300 -0.145 0.000 1.128 26 D CA 0.128 54.060 54.000 -0.114 0.000 0.833 26 D CB 0.740 41.495 40.800 -0.075 0.000 0.971 26 D HN -0.023 nan 8.370 nan 0.000 0.503 27 V N 1.256 121.062 119.914 -0.180 0.000 2.380 27 V HA -0.263 3.857 4.120 0.000 0.000 0.251 27 V C 1.448 177.458 176.094 -0.140 0.000 1.063 27 V CA 2.048 64.238 62.300 -0.182 0.000 1.055 27 V CB 0.014 31.721 31.823 -0.192 0.000 0.657 27 V HN 0.082 nan 8.190 nan 0.000 0.455 28 D N -0.322 120.021 120.400 -0.095 0.000 2.178 28 D HA -0.110 4.530 4.640 0.000 0.000 0.202 28 D C 2.200 178.452 176.300 -0.079 0.000 0.974 28 D CA 1.925 55.891 54.000 -0.057 0.000 0.841 28 D CB -0.195 40.587 40.800 -0.029 0.000 0.953 28 D HN 0.735 nan 8.370 nan 0.000 0.478 29 T N -2.355 112.139 114.554 -0.101 0.000 3.037 29 T HA 0.082 4.432 4.350 0.000 0.000 0.252 29 T C 2.085 176.665 174.700 -0.200 0.000 1.073 29 T CA 0.078 62.111 62.100 -0.111 0.000 1.091 29 T CB -0.116 68.709 68.868 -0.073 0.000 0.935 29 T HN -0.099 nan 8.240 nan 0.000 0.488 30 V N 1.434 121.190 119.914 -0.265 0.000 2.346 30 V HA 0.063 4.184 4.120 0.000 0.000 0.244 30 V C 2.622 178.433 176.094 -0.472 0.000 1.037 30 V CA 1.211 63.223 62.300 -0.480 0.000 1.029 30 V CB -0.501 31.068 31.823 -0.424 0.000 0.663 30 V HN 0.454 nan 8.190 nan 0.000 0.454 31 I N 0.318 120.687 120.570 -0.336 0.000 2.208 31 I HA -0.181 3.989 4.170 0.000 0.000 0.245 31 I C -0.291 175.646 176.117 -0.301 0.000 1.097 31 I CA 1.714 62.808 61.300 -0.344 0.000 1.363 31 I CB -1.390 36.375 38.000 -0.392 0.000 1.051 31 I HN 0.370 nan 8.210 nan 0.000 0.413 32 P HA -0.141 nan 4.420 nan 0.000 0.220 32 P C 1.290 178.497 177.300 -0.154 0.000 1.148 32 P CA 1.433 64.438 63.100 -0.157 0.000 0.803 32 P CB 0.002 31.643 31.700 -0.100 0.000 0.782 33 K N -1.072 119.197 120.400 -0.218 0.000 2.211 33 K HA 0.142 4.462 4.320 0.000 0.000 0.201 33 K C 2.000 178.499 176.600 -0.168 0.000 1.052 33 K CA 1.036 57.217 56.287 -0.177 0.000 0.973 33 K CB -0.201 32.178 32.500 -0.202 0.000 0.766 33 K HN 0.023 nan 8.250 nan 0.000 0.466 34 A N 1.011 123.655 122.820 -0.294 0.000 1.911 34 A HA 0.241 4.562 4.320 0.000 0.000 0.212 34 A C 1.237 178.745 177.584 -0.127 0.000 1.189 34 A CA 0.814 52.739 52.037 -0.187 0.000 0.639 34 A CB 0.243 19.075 19.000 -0.280 0.000 0.839 34 A HN 0.183 nan 8.150 nan 0.000 0.449 35 A N -0.665 122.049 122.820 -0.176 0.000 3.105 35 A HA 0.497 4.817 4.320 0.000 0.000 0.336 35 A C 0.818 178.316 177.584 -0.143 0.000 1.042 35 A CA 0.516 52.461 52.037 -0.155 0.000 0.851 35 A CB -0.455 18.417 19.000 -0.213 0.000 1.068 35 A HN 0.204 nan 8.150 nan 0.000 0.477 36 T N 0.532 115.032 114.554 -0.091 0.000 2.699 36 T HA -0.129 4.221 4.350 0.000 0.000 0.268 36 T C 1.618 176.288 174.700 -0.051 0.000 1.036 36 T CA 2.774 64.832 62.100 -0.070 0.000 1.147 36 T CB -0.107 68.737 68.868 -0.039 0.000 0.862 36 T HN 0.701 nan 8.240 nan 0.000 0.446 37 G N -0.884 107.894 108.800 -0.036 0.000 3.126 37 G HA2 0.461 4.421 3.960 0.000 0.000 0.224 37 G HA3 0.461 4.421 3.960 0.000 0.000 0.224 37 G C 1.662 176.570 174.900 0.012 0.000 1.142 37 G CA 0.717 45.814 45.100 -0.005 0.000 0.759 37 G HN 0.566 nan 8.290 nan 0.000 0.550 38 A N 0.382 123.183 122.820 -0.031 0.000 1.892 38 A HA 0.017 4.337 4.320 0.000 0.000 0.218 38 A C 0.764 178.461 177.584 0.188 0.000 1.188 38 A CA 0.855 52.893 52.037 0.002 0.000 0.631 38 A CB -0.406 18.503 19.000 -0.151 0.000 0.822 38 A HN 0.249 nan 8.150 nan 0.000 0.447 39 Y N -0.956 119.336 120.300 -0.012 0.000 2.361 39 Y HA 0.416 4.966 4.550 0.000 0.000 0.332 39 Y C 1.177 177.073 175.900 -0.007 0.000 1.101 39 Y CA -1.424 56.671 58.100 -0.009 0.000 1.137 39 Y CB 1.431 39.880 38.460 -0.018 0.000 1.207 39 Y HN 0.260 nan 8.280 nan 0.000 0.463 40 K N 1.240 121.726 120.400 0.144 0.000 2.076 40 K HA 0.047 4.367 4.320 0.000 0.000 0.204 40 K C -0.210 176.425 176.600 0.059 0.000 1.051 40 K CA 1.123 57.453 56.287 0.073 0.000 0.949 40 K CB 0.290 32.812 32.500 0.036 0.000 0.726 40 K HN 0.717 nan 8.250 nan 0.000 0.443 41 S N -1.155 114.566 115.700 0.035 0.000 2.567 41 S HA 0.472 4.942 4.470 0.000 0.000 0.270 41 S C -1.196 173.383 174.600 -0.034 0.000 1.152 41 S CA -1.105 57.105 58.200 0.017 0.000 0.835 41 S CB 2.176 65.375 63.200 -0.003 0.000 1.115 41 S HN -0.115 nan 8.310 nan 0.000 0.459 42 V N 0.800 120.710 119.914 -0.007 0.000 2.524 42 V HA 0.545 4.665 4.120 0.000 0.000 0.297 42 V C -0.756 175.328 176.094 -0.018 0.000 1.035 42 V CA -0.635 61.643 62.300 -0.037 0.000 0.867 42 V CB 1.352 33.195 31.823 0.034 0.000 1.004 42 V HN 0.963 nan 8.190 nan 0.000 0.426 43 E N 3.069 123.250 120.200 -0.033 0.000 2.146 43 E HA 0.554 4.904 4.350 0.000 0.000 0.282 43 E C -1.121 175.470 176.600 -0.015 0.000 0.989 43 E CA -0.558 55.831 56.400 -0.019 0.000 0.799 43 E CB 2.454 32.141 29.700 -0.021 0.000 1.088 43 E HN 0.512 nan 8.360 nan 0.000 0.397 44 V N 4.410 124.321 119.914 -0.005 0.000 2.347 44 V HA 0.211 4.331 4.120 0.000 0.000 0.280 44 V C -0.133 175.961 176.094 0.000 0.000 1.021 44 V CA -0.712 61.588 62.300 0.000 0.000 0.847 44 V CB 1.126 32.952 31.823 0.006 0.000 0.990 44 V HN 0.555 nan 8.190 nan 0.000 0.444 45 K N 4.245 124.645 120.400 0.000 0.000 2.404 45 K HA 0.695 5.015 4.320 0.000 0.000 0.257 45 K C 0.311 176.914 176.600 0.005 0.000 1.026 45 K CA -0.115 56.172 56.287 0.001 0.000 0.951 45 K CB 1.599 34.097 32.500 -0.003 0.000 1.203 45 K HN 1.035 nan 8.250 nan 0.000 0.446 46 G N 1.978 110.782 108.800 0.006 0.000 2.371 46 G HA2 -0.177 3.783 3.960 0.000 0.000 0.663 46 G HA3 -0.177 3.783 3.960 0.000 0.000 0.663 46 G C -0.492 174.417 174.900 0.014 0.000 1.311 46 G CA -0.514 44.592 45.100 0.010 0.000 0.985 46 G HN 0.607 nan 8.290 nan 0.000 0.566 47 D N -1.058 119.352 120.400 0.018 0.000 2.349 47 D HA 0.416 5.056 4.640 0.000 0.000 0.214 47 D C 1.741 178.057 176.300 0.026 0.000 1.063 47 D CA 1.206 55.218 54.000 0.019 0.000 0.847 47 D CB 0.242 41.054 40.800 0.019 0.000 0.933 47 D HN 2.199 nan 8.370 nan 0.000 0.513 48 G N -0.976 107.846 108.800 0.038 0.000 2.238 48 G HA2 -0.137 3.823 3.960 0.000 0.000 0.217 48 G HA3 -0.137 3.823 3.960 0.000 0.000 0.217 48 G C 0.690 175.647 174.900 0.094 0.000 0.996 48 G CA -0.035 45.100 45.100 0.059 0.000 0.632 48 G HN 0.776 nan 8.290 nan 0.000 0.503 49 G N 0.284 109.126 108.800 0.069 0.000 2.525 49 G HA2 0.715 4.675 3.960 0.000 0.000 0.287 49 G HA3 0.715 4.675 3.960 0.000 0.000 0.287 49 G C 0.784 175.708 174.900 0.041 0.000 1.350 49 G CA 0.388 45.529 45.100 0.069 0.000 1.039 49 G HN 1.578 nan 8.290 nan 0.000 0.513 50 A N -1.804 121.028 122.820 0.020 0.000 2.565 50 A HA 0.475 4.795 4.320 0.000 0.000 0.237 50 A C 1.626 179.206 177.584 -0.007 0.000 1.053 50 A CA 1.535 53.566 52.037 -0.011 0.000 0.755 50 A CB -0.545 18.448 19.000 -0.012 0.000 0.980 50 A HN 2.570 nan 8.150 nan 0.000 0.506 51 G N 1.628 110.417 108.800 -0.019 0.000 2.217 51 G HA2 -0.210 3.750 3.960 0.000 0.000 0.246 51 G HA3 -0.210 3.750 3.960 0.000 0.000 0.246 51 G C 0.523 175.420 174.900 -0.006 0.000 0.990 51 G CA 0.444 45.536 45.100 -0.013 0.000 0.627 51 G HN 1.254 nan 8.290 nan 0.000 0.522 52 T N 1.053 115.609 114.554 0.004 0.000 2.916 52 T HA 0.461 4.811 4.350 0.000 0.000 0.303 52 T C 0.156 174.862 174.700 0.009 0.000 1.025 52 T CA 0.515 62.624 62.100 0.014 0.000 1.142 52 T CB 2.098 70.988 68.868 0.037 0.000 0.947 52 T HN 0.632 nan 8.240 nan 0.000 0.544 53 V N 4.960 124.877 119.914 0.006 0.000 2.531 53 V HA 0.461 4.581 4.120 0.000 0.000 0.301 53 V C -0.027 176.066 176.094 -0.001 0.000 1.034 53 V CA -0.917 61.382 62.300 -0.001 0.000 0.865 53 V CB 1.894 33.712 31.823 -0.009 0.000 0.995 53 V HN 0.737 nan 8.190 nan 0.000 0.424 54 R N 4.619 125.117 120.500 -0.003 0.000 2.387 54 R HA 0.651 4.991 4.340 0.000 0.000 0.314 54 R C -1.052 175.224 176.300 -0.041 0.000 0.958 54 R CA -0.595 55.495 56.100 -0.017 0.000 0.846 54 R CB 2.130 32.426 30.300 -0.007 0.000 1.147 54 R HN 0.610 nan 8.270 nan 0.000 0.447 55 I N 5.378 125.918 120.570 -0.051 0.000 2.306 55 I HA 0.288 4.458 4.170 0.000 0.000 0.288 55 I C -0.114 175.937 176.117 -0.110 0.000 1.036 55 I CA -0.319 60.942 61.300 -0.066 0.000 1.221 55 I CB 0.768 38.740 38.000 -0.047 0.000 1.385 55 I HN 0.394 nan 8.210 nan 0.000 0.472 56 I N 5.615 126.090 120.570 -0.158 0.000 2.412 56 I HA 0.386 4.556 4.170 0.000 0.000 0.296 56 I C -0.106 175.883 176.117 -0.214 0.000 0.987 56 I CA -0.212 60.917 61.300 -0.284 0.000 1.180 56 I CB 1.934 39.657 38.000 -0.462 0.000 1.340 56 I HN 0.440 nan 8.210 nan 0.000 0.455 57 T N 6.525 120.954 114.554 -0.208 0.000 2.841 57 T HA 0.585 4.935 4.350 0.000 0.000 0.285 57 T C -0.369 174.283 174.700 -0.079 0.000 0.991 57 T CA -0.512 61.523 62.100 -0.109 0.000 0.966 57 T CB 1.311 70.143 68.868 -0.061 0.000 0.962 57 T HN 0.101 nan 8.240 nan 0.000 0.438 58 L N 3.919 125.123 121.223 -0.031 0.000 2.400 58 L HA 0.574 4.914 4.340 0.000 0.000 0.264 58 L C -2.072 174.821 176.870 0.037 0.000 1.061 58 L CA -2.266 52.595 54.840 0.035 0.000 0.799 58 L CB -0.158 41.940 42.059 0.066 0.000 1.240 58 L HN 0.361 nan 8.230 nan 0.000 0.461 59 P HA 0.040 nan 4.420 nan 0.000 0.269 59 P C 0.266 177.584 177.300 0.031 0.000 1.217 59 P CA -0.110 63.014 63.100 0.041 0.000 0.783 59 P CB 0.457 32.185 31.700 0.047 0.000 0.898 60 E N 1.062 121.275 120.200 0.022 0.000 2.065 60 E HA -0.213 4.137 4.350 0.000 0.000 0.201 60 E C 2.073 178.682 176.600 0.015 0.000 1.016 60 E CA 1.849 58.258 56.400 0.015 0.000 0.818 60 E CB -0.722 28.985 29.700 0.012 0.000 0.749 60 E HN 0.677 nan 8.360 nan 0.000 0.453 61 G N 0.793 109.604 108.800 0.019 0.000 2.534 61 G HA2 -0.118 3.842 3.960 0.000 0.000 0.217 61 G HA3 -0.118 3.842 3.960 0.000 0.000 0.217 61 G C 0.647 175.559 174.900 0.021 0.000 1.128 61 G CA 0.044 45.155 45.100 0.017 0.000 0.784 61 G HN 0.089 nan 8.290 nan 0.000 0.542 62 S N 1.466 117.187 115.700 0.035 0.000 2.559 62 S HA 0.134 4.604 4.470 0.000 0.000 0.282 62 S C -1.099 173.513 174.600 0.020 0.000 1.336 62 S CA -0.582 57.651 58.200 0.055 0.000 1.037 62 S CB 1.260 64.510 63.200 0.084 0.000 0.853 62 S HN 0.056 nan 8.310 nan 0.000 0.523 63 P HA 0.063 nan 4.420 nan 0.000 0.217 63 P C -0.074 177.160 177.300 -0.110 0.000 1.150 63 P CA 1.020 64.044 63.100 -0.127 0.000 0.832 63 P CB 0.099 31.578 31.700 -0.369 0.000 0.787 64 I N -0.443 120.117 120.570 -0.016 0.000 2.339 64 I HA 0.132 4.302 4.170 0.000 0.000 0.290 64 I C 1.437 177.576 176.117 0.035 0.000 0.994 64 I CA -0.183 61.129 61.300 0.020 0.000 1.191 64 I CB 1.822 39.880 38.000 0.097 0.000 1.343 64 I HN -0.095 nan 8.210 nan 0.000 0.458 65 T N 0.356 114.915 114.554 0.007 0.000 3.040 65 T HA 0.093 4.443 4.350 0.000 0.000 0.252 65 T C 0.651 175.343 174.700 -0.013 0.000 1.064 65 T CA 0.426 62.528 62.100 0.003 0.000 1.110 65 T CB 0.175 69.041 68.868 -0.003 0.000 0.921 65 T HN 0.626 nan 8.240 nan 0.000 0.480 66 T N 0.755 115.297 114.554 -0.020 0.000 2.952 66 T HA 0.685 5.035 4.350 0.000 0.000 0.305 66 T C -0.767 173.911 174.700 -0.036 0.000 1.064 66 T CA -1.058 61.019 62.100 -0.038 0.000 1.008 66 T CB 1.918 70.766 68.868 -0.033 0.000 1.078 66 T HN 0.591 nan 8.240 nan 0.000 0.459 67 M N 0.543 120.110 119.600 -0.055 0.000 2.421 67 M HA 0.670 5.150 4.480 0.000 0.000 0.287 67 M C -1.713 174.554 176.300 -0.055 0.000 1.183 67 M CA -0.645 54.630 55.300 -0.043 0.000 0.916 67 M CB 2.453 35.038 32.600 -0.026 0.000 1.701 67 M HN 0.461 nan 8.290 nan 0.000 0.470 68 T N 2.634 117.166 114.554 -0.036 0.000 2.770 68 T HA 0.652 5.002 4.350 0.000 0.000 0.283 68 T C -0.781 173.905 174.700 -0.022 0.000 0.988 68 T CA -0.504 61.576 62.100 -0.034 0.000 0.957 68 T CB 1.543 70.395 68.868 -0.027 0.000 0.930 68 T HN 0.535 nan 8.240 nan 0.000 0.443 69 V N 4.043 123.946 119.914 -0.018 0.000 2.487 69 V HA 0.544 4.664 4.120 0.000 0.000 0.298 69 V C 0.098 176.190 176.094 -0.004 0.000 1.028 69 V CA -1.045 61.252 62.300 -0.004 0.000 0.860 69 V CB 1.820 33.654 31.823 0.019 0.000 0.991 69 V HN 0.721 nan 8.190 nan 0.000 0.427 70 R N 2.435 122.922 120.500 -0.021 0.000 2.346 70 R HA 0.532 4.872 4.340 0.000 0.000 0.311 70 R C -0.461 175.800 176.300 -0.065 0.000 0.983 70 R CA -0.352 55.728 56.100 -0.033 0.000 0.880 70 R CB 1.364 31.639 30.300 -0.042 0.000 1.100 70 R HN 0.740 nan 8.270 nan 0.000 0.453 71 T N 3.799 118.316 114.554 -0.063 0.000 2.761 71 T HA 0.085 4.435 4.350 0.000 0.000 0.296 71 T C 0.218 174.818 174.700 -0.166 0.000 0.934 71 T CA -0.448 61.554 62.100 -0.164 0.000 1.091 71 T CB 0.991 69.819 68.868 -0.068 0.000 0.896 71 T HN 0.556 nan 8.240 nan 0.000 0.515 72 D N 1.803 122.062 120.400 -0.235 0.000 2.277 72 D HA 0.280 4.920 4.640 0.000 0.000 0.209 72 D C 0.687 176.911 176.300 -0.127 0.000 0.970 72 D CA 0.409 54.316 54.000 -0.155 0.000 0.874 72 D CB 0.493 41.200 40.800 -0.155 0.000 0.982 72 D HN 0.639 nan 8.370 nan 0.000 0.504 73 A N 0.289 122.998 122.820 -0.185 0.000 2.582 73 A HA 0.510 4.830 4.320 0.000 0.000 0.297 73 A C -1.417 176.121 177.584 -0.077 0.000 1.059 73 A CA -0.611 51.372 52.037 -0.090 0.000 0.705 73 A CB 1.438 20.415 19.000 -0.038 0.000 1.279 73 A HN -0.107 nan 8.150 nan 0.000 0.404 74 V N 2.008 121.956 119.914 0.057 0.000 2.656 74 V HA 0.642 4.762 4.120 0.000 0.000 0.307 74 V C -0.527 175.674 176.094 0.178 0.000 1.051 74 V CA -0.850 61.578 62.300 0.212 0.000 0.893 74 V CB 2.113 34.099 31.823 0.270 0.000 0.999 74 V HN 0.840 nan 8.190 nan 0.000 0.426 75 N N 2.816 121.643 118.700 0.212 0.000 2.623 75 N HA 0.332 5.072 4.740 0.000 0.000 0.256 75 N C 0.560 176.097 175.510 0.045 0.000 1.045 75 N CA -0.448 52.662 53.050 0.100 0.000 0.863 75 N CB 1.752 40.263 38.487 0.040 0.000 1.182 75 N HN 0.640 nan 8.380 nan 0.000 0.523 76 K N 1.283 121.741 120.400 0.097 0.000 2.147 76 K HA -0.069 4.251 4.320 0.000 0.000 0.205 76 K C 0.935 177.479 176.600 -0.093 0.000 1.049 76 K CA 1.265 57.606 56.287 0.090 0.000 0.936 76 K CB 0.464 33.052 32.500 0.147 0.000 0.722 76 K HN 0.568 nan 8.250 nan 0.000 0.446 77 E N -0.046 120.110 120.200 -0.074 0.000 2.190 77 E HA -0.017 4.333 4.350 0.000 0.000 0.191 77 E C 1.649 178.167 176.600 -0.137 0.000 0.978 77 E CA 0.592 56.941 56.400 -0.086 0.000 0.839 77 E CB 0.199 29.874 29.700 -0.040 0.000 0.787 77 E HN 0.270 nan 8.360 nan 0.000 0.473 78 A N 0.845 123.575 122.820 -0.150 0.000 2.218 78 A HA 0.116 4.436 4.320 0.000 0.000 0.209 78 A C 0.993 178.411 177.584 -0.276 0.000 1.168 78 A CA -0.054 51.891 52.037 -0.153 0.000 0.804 78 A CB -0.318 18.632 19.000 -0.084 0.000 0.834 78 A HN 0.277 nan 8.150 nan 0.000 0.482 79 L N 0.067 120.941 121.223 -0.582 0.000 3.634 79 L HA -0.200 4.140 4.340 0.000 0.000 0.423 79 L C 0.290 176.830 176.870 -0.551 0.000 1.253 79 L CA 0.275 54.398 54.840 -1.195 0.000 0.885 79 L CB -2.801 38.836 42.059 -0.704 0.000 1.789 79 L HN 0.594 nan 8.230 nan 0.000 0.904 80 S N -1.024 114.564 115.700 -0.185 0.000 2.568 80 S HA 0.800 5.271 4.470 0.000 0.000 0.302 80 S C -1.006 173.862 174.600 0.447 0.000 1.082 80 S CA -0.717 57.589 58.200 0.177 0.000 1.009 80 S CB 3.022 66.280 63.200 0.097 0.000 1.069 80 S HN 0.266 nan 8.310 nan 0.000 0.500 81 Y N 0.759 121.214 120.300 0.259 0.000 2.401 81 Y HA 0.463 5.013 4.550 0.000 0.000 0.330 81 Y C -1.917 174.039 175.900 0.093 0.000 1.071 81 Y CA -0.673 57.541 58.100 0.191 0.000 1.049 81 Y CB 1.711 40.273 38.460 0.170 0.000 1.239 81 Y HN 0.805 nan 8.280 nan 0.000 0.437 82 D N 4.038 124.219 120.400 -0.364 0.000 2.375 82 D HA 0.576 5.216 4.640 0.000 0.000 0.247 82 D C -1.088 174.860 176.300 -0.587 0.000 1.061 82 D CA -0.173 53.599 54.000 -0.380 0.000 0.834 82 D CB 2.090 42.756 40.800 -0.222 0.000 1.247 82 D HN 0.535 nan 8.370 nan 0.000 0.489 83 S N 0.180 115.623 115.700 -0.429 0.000 2.570 83 S HA 0.697 5.167 4.470 0.000 0.000 0.270 83 S C -0.883 173.602 174.600 -0.192 0.000 1.149 83 S CA -0.724 57.293 58.200 -0.305 0.000 0.837 83 S CB 2.056 65.138 63.200 -0.197 0.000 1.124 83 S HN 0.187 nan 8.310 nan 0.000 0.465 84 T N 1.592 116.072 114.554 -0.124 0.000 2.848 84 T HA 0.556 4.906 4.350 0.000 0.000 0.285 84 T C -0.615 174.062 174.700 -0.039 0.000 0.995 84 T CA -0.592 61.460 62.100 -0.079 0.000 0.970 84 T CB 1.480 70.308 68.868 -0.066 0.000 0.976 84 T HN 0.665 nan 8.240 nan 0.000 0.441 85 V N 4.947 124.849 119.914 -0.020 0.000 2.432 85 V HA 0.282 4.402 4.120 0.000 0.000 0.271 85 V C 1.213 177.306 176.094 -0.001 0.000 1.046 85 V CA -0.153 62.145 62.300 -0.004 0.000 0.945 85 V CB 0.271 32.102 31.823 0.013 0.000 0.992 85 V HN 0.935 nan 8.190 nan 0.000 0.471 86 I N -0.342 120.223 120.570 -0.008 0.000 4.288 86 I HA 0.586 4.757 4.170 0.000 0.000 0.331 86 I C 0.203 176.313 176.117 -0.010 0.000 1.322 86 I CA 0.254 61.549 61.300 -0.009 0.000 1.149 86 I CB 0.912 38.903 38.000 -0.016 0.000 1.112 86 I HN 0.553 nan 8.210 nan 0.000 0.403 87 D N 0.164 120.556 120.400 -0.013 0.000 2.622 87 D HA 0.655 5.295 4.640 0.000 0.000 0.255 87 D C -0.536 175.753 176.300 -0.020 0.000 1.246 87 D CA 0.774 54.765 54.000 -0.016 0.000 0.795 87 D CB 2.269 43.058 40.800 -0.017 0.000 1.369 87 D HN 0.430 nan 8.370 nan 0.000 0.425 88 G N 0.943 109.730 108.800 -0.022 0.000 2.459 88 G HA2 0.077 4.037 3.960 0.000 0.000 0.685 88 G HA3 0.077 4.037 3.960 0.000 0.000 0.685 88 G C 0.164 175.047 174.900 -0.027 0.000 1.303 88 G CA 0.287 45.373 45.100 -0.024 0.000 0.907 88 G HN 0.574 nan 8.290 nan 0.000 0.632 89 D N -0.457 119.927 120.400 -0.026 0.000 2.371 89 D HA -0.049 4.591 4.640 0.000 0.000 0.221 89 D C 2.149 178.424 176.300 -0.042 0.000 0.986 89 D CA 0.847 54.828 54.000 -0.032 0.000 0.899 89 D CB 0.095 40.879 40.800 -0.027 0.000 0.902 89 D HN 0.630 nan 8.370 nan 0.000 0.530 90 I N 0.017 120.571 120.570 -0.027 0.000 2.423 90 I HA -0.209 3.961 4.170 0.000 0.000 0.254 90 I C 1.610 177.694 176.117 -0.055 0.000 1.151 90 I CA 0.971 62.261 61.300 -0.018 0.000 1.421 90 I CB 0.095 38.106 38.000 0.018 0.000 1.079 90 I HN 0.019 nan 8.210 nan 0.000 0.431 91 L N 0.784 121.961 121.223 -0.076 0.000 2.610 91 L HA 0.047 4.387 4.340 0.000 0.000 0.232 91 L C 1.172 177.882 176.870 -0.266 0.000 1.149 91 L CA -0.143 54.611 54.840 -0.143 0.000 0.872 91 L CB -0.584 41.418 42.059 -0.095 0.000 0.992 91 L HN 0.306 nan 8.230 nan 0.000 0.447 92 L N -1.005 120.107 121.223 -0.186 0.000 7.010 92 L HA -0.326 4.014 4.340 0.000 0.000 0.053 92 L C 1.517 178.337 176.870 -0.083 0.000 1.604 92 L CA 0.896 55.645 54.840 -0.150 0.000 1.640 92 L CB -1.623 40.296 42.059 -0.234 0.000 2.749 92 L HN 0.235 nan 8.230 nan 0.000 1.088 93 G N -1.271 107.572 108.800 0.072 0.000 2.777 93 G HA2 0.228 4.188 3.960 0.000 0.000 0.211 93 G HA3 0.228 4.188 3.960 0.000 0.000 0.211 93 G C 0.628 175.638 174.900 0.183 0.000 1.149 93 G CA 0.956 46.149 45.100 0.154 0.000 0.785 93 G HN 0.702 nan 8.290 nan 0.000 0.536 94 F N -1.813 118.142 119.950 0.008 0.000 2.975 94 F HA 0.506 5.033 4.527 0.000 0.000 0.366 94 F C 0.088 175.909 175.800 0.035 0.000 1.071 94 F CA -1.297 56.712 58.000 0.016 0.000 1.102 94 F CB 0.203 39.206 39.000 0.005 0.000 1.176 94 F HN -0.201 nan 8.300 nan 0.000 0.545 95 I N 2.707 123.023 120.570 -0.424 0.000 2.396 95 I HA 0.146 4.316 4.170 0.000 0.000 0.289 95 I C 0.867 176.966 176.117 -0.030 0.000 1.056 95 I CA 0.089 61.271 61.300 -0.197 0.000 1.365 95 I CB 1.338 39.189 38.000 -0.248 0.000 1.407 95 I HN 0.240 nan 8.210 nan 0.000 0.509 96 E N 3.488 123.726 120.200 0.063 0.000 2.046 96 E HA -0.071 4.279 4.350 0.000 0.000 0.190 96 E C 0.250 176.884 176.600 0.058 0.000 0.982 96 E CA 0.928 57.366 56.400 0.063 0.000 0.800 96 E CB 0.199 29.949 29.700 0.083 0.000 0.756 96 E HN 0.771 nan 8.360 nan 0.000 0.449 97 S N -0.563 115.204 115.700 0.112 0.000 2.552 97 S HA 0.454 4.924 4.470 0.000 0.000 0.272 97 S C -1.056 173.630 174.600 0.143 0.000 1.150 97 S CA -0.961 57.300 58.200 0.103 0.000 0.849 97 S CB 0.943 64.189 63.200 0.076 0.000 1.113 97 S HN 0.098 nan 8.310 nan 0.000 0.458 98 I N 1.784 122.394 120.570 0.068 0.000 2.371 98 I HA 0.374 4.544 4.170 0.000 0.000 0.282 98 I C 0.185 176.261 176.117 -0.068 0.000 1.031 98 I CA -0.277 61.005 61.300 -0.030 0.000 1.180 98 I CB 1.272 39.259 38.000 -0.022 0.000 1.336 98 I HN 0.764 nan 8.210 nan 0.000 0.467 99 E N 6.060 126.220 120.200 -0.067 0.000 2.194 99 E HA 0.301 4.651 4.350 0.000 0.000 0.284 99 E C -0.573 175.922 176.600 -0.175 0.000 1.035 99 E CA -0.307 56.051 56.400 -0.070 0.000 0.836 99 E CB 1.084 30.847 29.700 0.105 0.000 1.070 99 E HN 0.639 nan 8.360 nan 0.000 0.401 100 T N 1.759 116.154 114.554 -0.265 0.000 2.887 100 T HA 0.417 4.767 4.350 0.000 0.000 0.288 100 T C -0.707 173.738 174.700 -0.425 0.000 1.021 100 T CA -0.887 61.080 62.100 -0.222 0.000 1.000 100 T CB 1.398 70.207 68.868 -0.098 0.000 1.034 100 T HN 0.455 nan 8.240 nan 0.000 0.467 101 H N 2.386 121.453 119.070 -0.006 0.000 2.840 101 H HA 0.454 5.010 4.556 0.000 0.000 0.340 101 H C -1.053 174.309 175.328 0.055 0.000 1.004 101 H CA -0.606 55.452 56.048 0.017 0.000 1.288 101 H CB 1.932 31.694 29.762 -0.001 0.000 1.607 101 H HN 0.630 nan 8.280 nan 0.000 0.522 102 M N 3.551 123.272 119.600 0.201 0.000 2.465 102 M HA 0.485 4.965 4.480 0.000 0.000 0.316 102 M C -1.569 174.857 176.300 0.210 0.000 1.121 102 M CA -0.975 54.446 55.300 0.202 0.000 0.934 102 M CB 2.288 35.037 32.600 0.248 0.000 1.692 102 M HN 0.384 nan 8.290 nan 0.000 0.444 103 V N 4.992 125.001 119.914 0.158 0.000 2.841 103 V HA 0.654 4.774 4.120 0.000 0.000 0.310 103 V C -1.561 174.606 176.094 0.121 0.000 1.090 103 V CA -0.501 61.874 62.300 0.126 0.000 0.930 103 V CB 2.522 34.385 31.823 0.066 0.000 1.014 103 V HN 0.672 nan 8.190 nan 0.000 0.425 104 V N 6.978 126.960 119.914 0.112 0.000 2.328 104 V HA 0.521 4.641 4.120 0.000 0.000 0.278 104 V C -0.027 176.094 176.094 0.046 0.000 1.021 104 V CA -0.406 61.963 62.300 0.116 0.000 0.838 104 V CB 1.388 33.326 31.823 0.192 0.000 0.999 104 V HN 0.878 nan 8.190 nan 0.000 0.447 105 V N 4.955 124.894 119.914 0.042 0.000 2.513 105 V HA 0.785 4.906 4.120 0.000 0.000 0.299 105 V C -2.437 173.671 176.094 0.022 0.000 1.035 105 V CA -2.284 60.026 62.300 0.017 0.000 0.889 105 V CB 2.013 33.842 31.823 0.009 0.000 0.988 105 V HN 0.657 nan 8.190 nan 0.000 0.440 106 P HA 0.390 nan 4.420 nan 0.000 0.276 106 P C -0.379 176.929 177.300 0.013 0.000 1.244 106 P CA 0.058 63.167 63.100 0.016 0.000 0.801 106 P CB 1.035 32.739 31.700 0.007 0.000 1.006 107 T N 0.463 115.027 114.554 0.016 0.000 2.912 107 T HA 0.413 4.763 4.350 0.000 0.000 0.288 107 T C 1.461 176.167 174.700 0.009 0.000 1.030 107 T CA -0.078 62.029 62.100 0.012 0.000 1.020 107 T CB 1.573 70.450 68.868 0.015 0.000 1.056 107 T HN 0.338 nan 8.240 nan 0.000 0.480 108 A N 1.568 124.391 122.820 0.006 0.000 1.986 108 A HA -0.157 4.163 4.320 0.000 0.000 0.220 108 A C 1.736 179.323 177.584 0.006 0.000 1.171 108 A CA 2.225 54.264 52.037 0.005 0.000 0.640 108 A CB -0.673 18.329 19.000 0.003 0.000 0.811 108 A HN 0.903 nan 8.150 nan 0.000 0.451 109 D N -2.349 118.056 120.400 0.008 0.000 2.363 109 D HA 0.280 4.920 4.640 0.000 0.000 0.226 109 D C 1.171 177.477 176.300 0.011 0.000 1.020 109 D CA 0.972 54.978 54.000 0.009 0.000 0.892 109 D CB -0.631 40.175 40.800 0.010 0.000 0.900 109 D HN 0.846 nan 8.370 nan 0.000 0.531 110 G N -1.169 107.638 108.800 0.012 0.000 2.175 110 G HA2 -0.173 3.787 3.960 0.000 0.000 0.244 110 G HA3 -0.173 3.787 3.960 0.000 0.000 0.244 110 G C 0.666 175.579 174.900 0.021 0.000 0.982 110 G CA 0.148 45.256 45.100 0.014 0.000 0.641 110 G HN 0.808 nan 8.290 nan 0.000 0.527 111 G N -0.385 108.430 108.800 0.025 0.000 2.630 111 G HA2 0.851 4.811 3.960 0.000 0.000 0.223 111 G HA3 0.851 4.811 3.960 0.000 0.000 0.223 111 G C 0.256 175.183 174.900 0.045 0.000 1.434 111 G CA 0.834 45.957 45.100 0.038 0.000 1.057 111 G HN 1.829 nan 8.290 nan 0.000 0.570 112 S N -2.012 113.724 115.700 0.060 0.000 2.588 112 S HA 0.651 5.121 4.470 0.000 0.000 0.269 112 S C -1.266 173.371 174.600 0.063 0.000 1.157 112 S CA -0.794 57.447 58.200 0.067 0.000 0.824 112 S CB 1.589 64.848 63.200 0.099 0.000 1.126 112 S HN 0.538 nan 8.310 nan 0.000 0.464 113 I N 1.429 122.028 120.570 0.048 0.000 2.436 113 I HA 0.392 4.562 4.170 0.000 0.000 0.289 113 I C -0.623 175.517 176.117 0.038 0.000 1.010 113 I CA -0.447 60.865 61.300 0.021 0.000 1.098 113 I CB 2.354 40.355 38.000 0.001 0.000 1.266 113 I HN 0.658 nan 8.210 nan 0.000 0.434 114 T N 6.029 120.592 114.554 0.014 0.000 2.753 114 T HA 0.249 4.599 4.350 0.000 0.000 0.297 114 T C -0.238 174.461 174.700 -0.001 0.000 0.981 114 T CA -0.478 61.656 62.100 0.057 0.000 0.956 114 T CB 0.632 69.579 68.868 0.131 0.000 0.936 114 T HN 0.435 nan 8.240 nan 0.000 0.463 115 K N 2.719 123.137 120.400 0.031 0.000 2.159 115 K HA 0.574 4.894 4.320 0.000 0.000 0.266 115 K C -0.862 175.762 176.600 0.040 0.000 0.975 115 K CA -0.470 55.823 56.287 0.010 0.000 0.865 115 K CB 0.913 33.416 32.500 0.004 0.000 1.087 115 K HN 0.454 nan 8.250 nan 0.000 0.446 116 T N 2.332 116.898 114.554 0.020 0.000 2.879 116 T HA 0.263 4.613 4.350 0.000 0.000 0.290 116 T C -1.098 173.611 174.700 0.015 0.000 0.993 116 T CA -0.643 61.484 62.100 0.045 0.000 0.975 116 T CB 1.723 70.625 68.868 0.056 0.000 0.981 116 T HN 0.501 nan 8.240 nan 0.000 0.439 117 T N 2.776 117.354 114.554 0.040 0.000 2.771 117 T HA 0.702 5.052 4.350 0.000 0.000 0.281 117 T C -0.230 174.475 174.700 0.008 0.000 0.982 117 T CA -0.560 61.550 62.100 0.016 0.000 0.978 117 T CB 1.165 70.050 68.868 0.027 0.000 0.930 117 T HN 0.774 nan 8.240 nan 0.000 0.447 118 A N 3.869 126.647 122.820 -0.070 0.000 2.318 118 A HA 0.826 5.146 4.320 0.000 0.000 0.324 118 A C -0.537 176.797 177.584 -0.416 0.000 1.170 118 A CA -0.734 51.146 52.037 -0.262 0.000 0.810 118 A CB 0.471 19.259 19.000 -0.353 0.000 1.198 118 A HN 0.868 nan 8.150 nan 0.000 0.484 119 I N 2.186 122.482 120.570 -0.456 0.000 2.418 119 I HA 0.322 4.492 4.170 0.000 0.000 0.287 119 I C -1.331 174.435 176.117 -0.585 0.000 1.008 119 I CA -0.205 60.842 61.300 -0.421 0.000 1.104 119 I CB 1.456 39.317 38.000 -0.232 0.000 1.264 119 I HN 0.559 nan 8.210 nan 0.000 0.438 120 F N 4.461 124.300 119.950 -0.185 0.000 2.371 120 F HA 0.339 4.866 4.527 0.000 0.000 0.363 120 F C 0.630 176.305 175.800 -0.207 0.000 1.122 120 F CA -0.547 57.370 58.000 -0.139 0.000 1.129 120 F CB 0.381 39.357 39.000 -0.041 0.000 1.173 120 F HN 0.374 nan 8.300 nan 0.000 0.489 121 H N 2.193 121.363 119.070 0.167 0.000 2.705 121 H HA 0.300 4.856 4.556 0.000 0.000 0.291 121 H C 0.242 175.646 175.328 0.127 0.000 1.085 121 H CA -0.222 55.898 56.048 0.120 0.000 1.357 121 H CB 1.215 31.017 29.762 0.068 0.000 1.419 121 H HN 0.630 nan 8.280 nan 0.000 0.462 122 T N 0.541 115.236 114.554 0.235 0.000 2.924 122 T HA 0.388 4.738 4.350 0.000 0.000 0.291 122 T C -0.034 174.777 174.700 0.186 0.000 1.045 122 T CA -1.268 60.968 62.100 0.227 0.000 1.015 122 T CB 2.088 71.128 68.868 0.285 0.000 1.103 122 T HN 0.340 nan 8.240 nan 0.000 0.496 123 K N 1.903 122.413 120.400 0.183 0.000 2.379 123 K HA 0.468 4.788 4.320 0.000 0.000 0.284 123 K C 1.262 177.919 176.600 0.095 0.000 1.044 123 K CA 0.406 56.768 56.287 0.124 0.000 0.974 123 K CB 0.334 32.902 32.500 0.113 0.000 0.962 123 K HN 1.103 nan 8.250 nan 0.000 0.474 124 G N 3.568 112.410 108.800 0.070 0.000 2.547 124 G HA2 -0.298 3.662 3.960 0.000 0.000 0.271 124 G HA3 -0.298 3.662 3.960 0.000 0.000 0.271 124 G C -0.104 174.824 174.900 0.047 0.000 1.209 124 G CA 0.093 45.220 45.100 0.045 0.000 0.959 124 G HN 0.698 nan 8.290 nan 0.000 0.563 125 D N 1.918 122.331 120.400 0.022 0.000 2.358 125 D HA 0.493 5.133 4.640 0.000 0.000 0.224 125 D C 1.264 177.565 176.300 0.001 0.000 1.123 125 D CA 0.808 54.818 54.000 0.017 0.000 0.833 125 D CB -0.115 40.685 40.800 0.002 0.000 0.946 125 D HN 0.870 nan 8.370 nan 0.000 0.505 126 A N 0.461 123.281 122.820 0.001 0.000 2.520 126 A HA 0.282 4.602 4.320 0.000 0.000 0.245 126 A C 0.329 177.930 177.584 0.028 0.000 1.072 126 A CA -0.004 51.994 52.037 -0.066 0.000 0.761 126 A CB 0.501 19.430 19.000 -0.118 0.000 1.004 126 A HN 0.032 nan 8.150 nan 0.000 0.499 127 V N 3.880 123.778 119.914 -0.028 0.000 2.483 127 V HA 0.263 4.383 4.120 0.000 0.000 0.295 127 V C 0.128 176.266 176.094 0.072 0.000 1.035 127 V CA -0.613 61.700 62.300 0.023 0.000 0.896 127 V CB 1.750 33.562 31.823 -0.018 0.000 0.986 127 V HN 0.636 nan 8.190 nan 0.000 0.447 128 V N 7.465 127.395 119.914 0.027 0.000 2.470 128 V HA 0.206 4.326 4.120 0.000 0.000 0.276 128 V C -2.019 174.002 176.094 -0.121 0.000 1.040 128 V CA -1.330 60.931 62.300 -0.064 0.000 1.008 128 V CB 0.819 32.330 31.823 -0.521 0.000 0.990 128 V HN 0.773 nan 8.190 nan 0.000 0.477 129 P HA 0.113 nan 4.420 nan 0.000 0.269 129 P C 0.751 177.995 177.300 -0.094 0.000 1.215 129 P CA -0.216 62.849 63.100 -0.058 0.000 0.780 129 P CB 0.869 32.554 31.700 -0.025 0.000 0.898 130 E N 2.063 122.220 120.200 -0.072 0.000 2.118 130 E HA -0.253 4.097 4.350 0.000 0.000 0.195 130 E C 1.665 178.232 176.600 -0.055 0.000 0.992 130 E CA 1.906 58.262 56.400 -0.074 0.000 0.804 130 E CB -0.419 29.257 29.700 -0.040 0.000 0.741 130 E HN 0.648 nan 8.360 nan 0.000 0.458 131 E N -0.293 119.889 120.200 -0.030 0.000 2.085 131 E HA -0.240 4.110 4.350 0.000 0.000 0.194 131 E C 1.591 178.204 176.600 0.021 0.000 0.994 131 E CA 1.709 58.109 56.400 -0.000 0.000 0.801 131 E CB -0.434 29.265 29.700 -0.003 0.000 0.743 131 E HN 0.254 nan 8.360 nan 0.000 0.453 132 N N 0.506 119.195 118.700 -0.018 0.000 2.270 132 N HA -0.010 4.730 4.740 0.000 0.000 0.181 132 N C 1.750 177.284 175.510 0.039 0.000 1.016 132 N CA 1.305 54.356 53.050 0.002 0.000 0.870 132 N CB -0.049 38.402 38.487 -0.061 0.000 0.979 132 N HN 0.239 nan 8.380 nan 0.000 0.431 133 I N 0.845 121.378 120.570 -0.062 0.000 2.233 133 I HA -0.198 3.973 4.170 0.000 0.000 0.243 133 I C 1.929 178.015 176.117 -0.052 0.000 1.093 133 I CA 1.050 62.291 61.300 -0.099 0.000 1.380 133 I CB -0.113 37.707 38.000 -0.299 0.000 1.067 133 I HN 0.060 nan 8.210 nan 0.000 0.413 134 K N 0.365 120.746 120.400 -0.032 0.000 2.063 134 K HA -0.226 4.094 4.320 0.000 0.000 0.208 134 K C 2.104 178.745 176.600 0.068 0.000 1.048 134 K CA 1.728 58.024 56.287 0.016 0.000 0.928 134 K CB -0.340 32.177 32.500 0.029 0.000 0.713 134 K HN 0.153 nan 8.250 nan 0.000 0.442 135 F N 1.625 121.566 119.950 -0.014 0.000 2.069 135 F HA -0.258 4.269 4.527 0.000 0.000 0.298 135 F C 2.216 178.029 175.800 0.023 0.000 1.113 135 F CA 1.612 59.615 58.000 0.005 0.000 1.214 135 F CB -0.477 38.523 39.000 0.000 0.000 0.978 135 F HN -0.004 nan 8.300 nan 0.000 0.474 136 A N 0.117 123.016 122.820 0.132 0.000 1.883 136 A HA -0.240 4.080 4.320 0.000 0.000 0.217 136 A C 1.977 179.549 177.584 -0.020 0.000 1.186 136 A CA 2.151 54.223 52.037 0.059 0.000 0.624 136 A CB -1.158 17.941 19.000 0.165 0.000 0.822 136 A HN 0.486 nan 8.150 nan 0.000 0.444 137 D N -0.006 120.404 120.400 0.015 0.000 2.123 137 D HA -0.073 4.567 4.640 0.000 0.000 0.196 137 D C 2.248 178.522 176.300 -0.042 0.000 0.992 137 D CA 1.604 55.619 54.000 0.025 0.000 0.833 137 D CB -0.499 40.347 40.800 0.077 0.000 0.954 137 D HN 0.438 nan 8.370 nan 0.000 0.455 138 A N 0.532 123.291 122.820 -0.101 0.000 1.877 138 A HA -0.247 4.073 4.320 0.000 0.000 0.216 138 A C 2.170 179.654 177.584 -0.167 0.000 1.186 138 A CA 1.983 53.942 52.037 -0.130 0.000 0.620 138 A CB -0.730 18.172 19.000 -0.163 0.000 0.822 138 A HN 0.260 nan 8.150 nan 0.000 0.443 139 Q N -0.579 119.052 119.800 -0.282 0.000 2.123 139 Q HA -0.128 4.212 4.340 0.000 0.000 0.199 139 Q C 1.758 177.706 176.000 -0.087 0.000 0.966 139 Q CA 1.420 57.075 55.803 -0.248 0.000 0.845 139 Q CB -0.084 28.403 28.738 -0.419 0.000 0.907 139 Q HN 0.635 nan 8.270 nan 0.000 0.439 140 N N -0.559 118.112 118.700 -0.047 0.000 2.188 140 N HA -0.094 4.646 4.740 0.000 0.000 0.184 140 N C 1.566 177.109 175.510 0.055 0.000 1.018 140 N CA 1.734 54.800 53.050 0.026 0.000 0.858 140 N CB -0.235 38.279 38.487 0.045 0.000 0.989 140 N HN 0.246 nan 8.380 nan 0.000 0.426 141 T N 1.078 115.639 114.554 0.011 0.000 2.777 141 T HA -0.001 4.349 4.350 0.000 0.000 0.266 141 T C 2.026 176.769 174.700 0.072 0.000 1.040 141 T CA 1.153 63.265 62.100 0.020 0.000 1.141 141 T CB -0.274 68.573 68.868 -0.035 0.000 0.868 141 T HN 0.290 nan 8.240 nan 0.000 0.444 142 A N 1.480 124.311 122.820 0.018 0.000 1.892 142 A HA -0.084 4.236 4.320 0.000 0.000 0.218 142 A C 2.245 179.847 177.584 0.029 0.000 1.188 142 A CA 1.508 53.553 52.037 0.013 0.000 0.631 142 A CB -0.884 18.099 19.000 -0.029 0.000 0.822 142 A HN 0.398 nan 8.150 nan 0.000 0.447 143 L N -1.737 119.502 121.223 0.027 0.000 2.056 143 L HA -0.017 4.324 4.340 0.000 0.000 0.207 143 L C 2.208 179.096 176.870 0.030 0.000 1.078 143 L CA 2.077 56.915 54.840 -0.003 0.000 0.749 143 L CB -0.824 41.226 42.059 -0.015 0.000 0.901 143 L HN 0.446 nan 8.230 nan 0.000 0.433 144 F N 0.410 120.333 119.950 -0.045 0.000 2.091 144 F HA -0.302 4.225 4.527 0.000 0.000 0.299 144 F C 2.247 178.032 175.800 -0.025 0.000 1.103 144 F CA 1.888 59.868 58.000 -0.033 0.000 1.228 144 F CB -0.119 38.870 39.000 -0.017 0.000 0.984 144 F HN -0.002 nan 8.300 nan 0.000 0.477 145 K N 0.473 121.036 120.400 0.272 0.000 2.155 145 K HA 0.022 4.342 4.320 0.000 0.000 0.203 145 K C 2.238 178.860 176.600 0.037 0.000 1.052 145 K CA 0.987 57.380 56.287 0.175 0.000 0.948 145 K CB -0.933 31.664 32.500 0.162 0.000 0.728 145 K HN 0.387 nan 8.250 nan 0.000 0.448 146 A N 1.376 124.200 122.820 0.005 0.000 1.902 146 A HA -0.119 4.201 4.320 0.000 0.000 0.217 146 A C 2.259 179.817 177.584 -0.042 0.000 1.181 146 A CA 1.200 53.224 52.037 -0.023 0.000 0.623 146 A CB -0.513 18.457 19.000 -0.049 0.000 0.818 146 A HN 0.182 nan 8.150 nan 0.000 0.443 147 I N -0.830 119.675 120.570 -0.109 0.000 2.202 147 I HA -0.230 3.940 4.170 0.000 0.000 0.242 147 I C 2.544 178.598 176.117 -0.106 0.000 1.091 147 I CA 1.560 62.776 61.300 -0.140 0.000 1.368 147 I CB -0.328 37.518 38.000 -0.256 0.000 1.058 147 I HN 0.480 nan 8.210 nan 0.000 0.410 148 E N 1.191 121.273 120.200 -0.197 0.000 2.097 148 E HA -0.305 4.045 4.350 0.000 0.000 0.196 148 E C 2.259 178.841 176.600 -0.031 0.000 1.000 148 E CA 1.569 57.892 56.400 -0.129 0.000 0.804 148 E CB -0.034 29.625 29.700 -0.069 0.000 0.740 148 E HN 0.517 nan 8.360 nan 0.000 0.454 149 A N 0.323 123.141 122.820 -0.002 0.000 1.877 149 A HA -0.224 4.096 4.320 0.000 0.000 0.216 149 A C 2.041 179.637 177.584 0.020 0.000 1.186 149 A CA 1.623 53.667 52.037 0.012 0.000 0.620 149 A CB -0.983 18.029 19.000 0.021 0.000 0.822 149 A HN 0.593 nan 8.150 nan 0.000 0.443 150 Y N 0.504 120.759 120.300 -0.074 0.000 2.181 150 Y HA -0.152 4.398 4.550 0.000 0.000 0.288 150 Y C 1.924 177.783 175.900 -0.068 0.000 1.146 150 Y CA 1.859 59.916 58.100 -0.071 0.000 1.164 150 Y CB -0.237 38.171 38.460 -0.086 0.000 0.982 150 Y HN 0.213 nan 8.280 nan 0.000 0.515 151 L N -0.281 120.939 121.223 -0.005 0.000 2.083 151 L HA -0.219 4.121 4.340 0.000 0.000 0.209 151 L C 2.355 179.151 176.870 -0.123 0.000 1.083 151 L CA 1.374 56.167 54.840 -0.078 0.000 0.752 151 L CB -0.518 41.529 42.059 -0.020 0.000 0.899 151 L HN 0.291 nan 8.230 nan 0.000 0.433 152 I N -0.161 120.355 120.570 -0.090 0.000 2.394 152 I HA -0.230 3.940 4.170 0.000 0.000 0.251 152 I C 2.530 178.583 176.117 -0.105 0.000 1.136 152 I CA 1.112 62.367 61.300 -0.075 0.000 1.425 152 I CB -0.268 37.707 38.000 -0.042 0.000 1.079 152 I HN 0.188 nan 8.210 nan 0.000 0.425 153 A N -0.331 122.395 122.820 -0.158 0.000 2.147 153 A HA 0.122 4.442 4.320 0.000 0.000 0.211 153 A C 0.968 178.412 177.584 -0.233 0.000 1.160 153 A CA 0.427 52.362 52.037 -0.171 0.000 0.781 153 A CB -0.067 18.838 19.000 -0.157 0.000 0.842 153 A HN 0.321 nan 8.150 nan 0.000 0.475 154 N N 0.000 118.494 118.700 -0.343 0.000 1.763 154 N HA 0.000 4.740 4.740 0.000 0.000 0.220 154 N CA 0.000 52.843 53.050 -0.345 0.000 0.885 154 N CB 0.000 38.106 38.487 -0.635 0.000 1.341 154 N HN 0.000 nan 8.380 nan 0.000 0.667