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 1uul_1_D DATA FIRST_RESID 4 DATA SEQUENCE GEAEDLHPAP DFNETALMPN GTFKKVALTS YKGKWLVLFF YPMDFTFVCP DATA SEQUENCE TEICQFSDRV KEFSDIGCEV LACSMDSEYS HLAWTSIERK RGGLGQMNIP DATA SEQUENCE ILADKTKCIM KSYGVLKEED GVAYRGLFII DPKQNLRQIT VNDLPVGRDV DATA SEQUENCE DEALRLVKAF QFVEKHGEVC PANWKPGDKT MKPDPEKSKE YFGA 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 4 G C 0.000 174.873 174.900 -0.046 0.000 0.946 4 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 5 E N -0.276 119.881 120.200 -0.072 0.000 2.426 5 E HA 0.106 4.456 4.350 0.001 0.000 0.209 5 E C 0.980 177.508 176.600 -0.120 0.000 1.247 5 E CA 0.724 57.074 56.400 -0.085 0.000 0.984 5 E CB -0.233 29.408 29.700 -0.098 0.000 0.956 5 E HN 0.758 nan 8.360 nan 0.000 0.618 6 A N 1.844 124.588 122.820 -0.125 0.000 2.294 6 A HA 0.201 4.522 4.320 0.001 0.000 0.316 6 A C -0.330 177.275 177.584 0.034 0.000 1.359 6 A CA -0.592 51.372 52.037 -0.121 0.000 0.956 6 A CB 0.373 19.243 19.000 -0.216 0.000 1.155 6 A HN 0.211 nan 8.150 nan 0.000 0.544 7 E N 1.885 122.129 120.200 0.074 0.000 2.195 7 E HA 0.230 4.581 4.350 0.001 0.000 0.271 7 E C -1.111 175.501 176.600 0.020 0.000 0.923 7 E CA -0.983 55.465 56.400 0.079 0.000 0.790 7 E CB 1.516 31.324 29.700 0.180 0.000 1.155 7 E HN 0.601 nan 8.360 nan 0.000 0.402 8 D N 2.087 122.477 120.400 -0.017 0.000 2.443 8 D HA -0.001 4.639 4.640 0.001 0.000 0.239 8 D C 0.624 176.831 176.300 -0.155 0.000 1.136 8 D CA 0.248 54.231 54.000 -0.029 0.000 0.879 8 D CB 0.601 41.400 40.800 -0.002 0.000 1.195 8 D HN 0.287 nan 8.370 nan 0.000 0.443 9 L N 1.729 122.905 121.223 -0.078 0.000 4.291 9 L HA -0.254 4.087 4.340 0.001 0.000 0.413 9 L C -0.388 176.448 176.870 -0.055 0.000 1.162 9 L CA 1.287 56.076 54.840 -0.085 0.000 0.961 9 L CB -2.563 39.436 42.059 -0.101 0.000 2.095 9 L HN 0.593 nan 8.230 nan 0.000 0.838 10 H N -0.570 118.500 119.070 -0.001 0.000 2.797 10 H HA 0.613 5.169 4.556 0.001 0.000 0.372 10 H C -2.046 173.264 175.328 -0.029 0.000 1.168 10 H CA -2.377 53.661 56.048 -0.017 0.000 1.163 10 H CB 1.505 31.256 29.762 -0.019 0.000 1.778 10 H HN -0.197 nan 8.280 nan 0.000 0.551 11 P HA 0.047 nan 4.420 nan 0.000 0.262 11 P C -0.443 176.859 177.300 0.002 0.000 1.182 11 P CA -0.060 63.047 63.100 0.012 0.000 0.761 11 P CB 0.253 31.937 31.700 -0.027 0.000 0.795 12 A N 6.312 129.133 122.820 0.002 0.000 2.445 12 A HA 0.337 4.657 4.320 0.001 0.000 0.242 12 A C -1.959 175.590 177.584 -0.059 0.000 1.075 12 A CA -1.156 50.881 52.037 -0.000 0.000 0.777 12 A CB -1.314 17.751 19.000 0.109 0.000 1.013 12 A HN 0.402 nan 8.150 nan 0.000 0.493 13 P HA 0.089 nan 4.420 nan 0.000 0.263 13 P C -0.638 176.675 177.300 0.021 0.000 1.195 13 P CA 0.190 63.190 63.100 -0.168 0.000 0.762 13 P CB 0.389 31.838 31.700 -0.418 0.000 0.799 14 D N 3.147 123.536 120.400 -0.018 0.000 2.350 14 D HA 0.305 4.945 4.640 0.001 0.000 0.249 14 D C -0.759 175.566 176.300 0.042 0.000 1.119 14 D CA 0.003 53.958 54.000 -0.076 0.000 0.886 14 D CB 0.066 40.810 40.800 -0.092 0.000 1.195 14 D HN 0.185 nan 8.370 nan 0.000 0.437 15 F N 1.103 121.094 119.950 0.067 0.000 2.620 15 F HA 0.640 5.168 4.527 0.001 0.000 0.320 15 F C -0.909 174.916 175.800 0.042 0.000 1.069 15 F CA -1.417 56.618 58.000 0.059 0.000 0.953 15 F CB 1.323 40.369 39.000 0.076 0.000 1.322 15 F HN 0.236 nan 8.300 nan 0.000 0.479 16 N N 1.113 119.997 118.700 0.307 0.000 2.969 16 N HA 0.316 5.057 4.740 0.001 0.000 0.230 16 N C -1.901 173.708 175.510 0.165 0.000 1.397 16 N CA -0.019 53.148 53.050 0.195 0.000 0.762 16 N CB 0.813 39.344 38.487 0.073 0.000 1.495 16 N HN 0.738 nan 8.380 nan 0.000 0.583 17 E N -0.041 120.267 120.200 0.181 0.000 2.378 17 E HA 0.529 4.880 4.350 0.001 0.000 0.265 17 E C -0.697 175.932 176.600 0.048 0.000 0.932 17 E CA -0.541 55.906 56.400 0.079 0.000 0.795 17 E CB 1.384 31.105 29.700 0.034 0.000 1.296 17 E HN 0.298 nan 8.360 nan 0.000 0.438 18 T N 0.864 115.418 114.554 -0.001 0.000 2.928 18 T HA 0.533 4.883 4.350 0.001 0.000 0.305 18 T C -0.455 174.226 174.700 -0.033 0.000 1.035 18 T CA 0.286 62.368 62.100 -0.031 0.000 1.145 18 T CB 0.296 69.097 68.868 -0.111 0.000 0.963 18 T HN 0.437 nan 8.240 nan 0.000 0.545 19 A N 2.764 125.588 122.820 0.008 0.000 2.527 19 A HA 0.744 5.064 4.320 0.001 0.000 0.293 19 A C -1.127 176.526 177.584 0.115 0.000 1.117 19 A CA -0.851 51.205 52.037 0.032 0.000 0.723 19 A CB 1.239 20.254 19.000 0.024 0.000 1.313 19 A HN 0.717 nan 8.150 nan 0.000 0.411 20 L N 2.269 123.580 121.223 0.146 0.000 2.278 20 L HA 0.505 4.845 4.340 0.001 0.000 0.287 20 L C -0.249 176.687 176.870 0.111 0.000 1.072 20 L CA -0.146 54.837 54.840 0.238 0.000 0.819 20 L CB 0.293 42.503 42.059 0.252 0.000 1.176 20 L HN 0.647 nan 8.230 nan 0.000 0.435 21 M N 6.587 126.247 119.600 0.100 0.000 2.255 21 M HA 0.314 4.794 4.480 0.001 0.000 0.336 21 M C -1.266 175.044 176.300 0.017 0.000 1.135 21 M CA -2.438 52.888 55.300 0.044 0.000 1.145 21 M CB 0.191 32.812 32.600 0.036 0.000 1.473 21 M HN 0.322 nan 8.290 nan 0.000 0.462 22 P HA -0.199 nan 4.420 nan 0.000 0.218 22 P C 0.685 177.979 177.300 -0.011 0.000 1.154 22 P CA 1.611 64.709 63.100 -0.004 0.000 0.872 22 P CB -0.133 31.569 31.700 0.003 0.000 0.790 23 N N -1.459 117.233 118.700 -0.013 0.000 2.571 23 N HA -0.002 4.739 4.740 0.001 0.000 0.189 23 N C 1.317 176.802 175.510 -0.042 0.000 1.154 23 N CA 1.268 54.303 53.050 -0.024 0.000 0.907 23 N CB -1.146 37.327 38.487 -0.024 0.000 0.977 23 N HN 0.274 nan 8.380 nan 0.000 0.449 24 G N -0.777 107.995 108.800 -0.046 0.000 2.175 24 G HA2 -0.287 3.674 3.960 0.001 0.000 0.244 24 G HA3 -0.287 3.674 3.960 0.001 0.000 0.244 24 G C 0.220 174.997 174.900 -0.206 0.000 0.982 24 G CA 0.531 45.580 45.100 -0.085 0.000 0.641 24 G HN 0.681 nan 8.290 nan 0.000 0.527 25 T N -1.090 113.361 114.554 -0.172 0.000 2.810 25 T HA 0.735 5.086 4.350 0.001 0.000 0.277 25 T C -0.321 174.288 174.700 -0.153 0.000 0.973 25 T CA -0.551 61.394 62.100 -0.259 0.000 0.949 25 T CB 1.540 70.345 68.868 -0.106 0.000 1.075 25 T HN 0.291 nan 8.240 nan 0.000 0.537 26 F N 0.716 120.641 119.950 -0.041 0.000 2.449 26 F HA 0.713 5.240 4.527 0.001 0.000 0.342 26 F C 0.321 176.106 175.800 -0.026 0.000 1.127 26 F CA -1.438 56.531 58.000 -0.051 0.000 0.975 26 F CB 1.661 40.606 39.000 -0.090 0.000 1.146 26 F HN 0.651 nan 8.300 nan 0.000 0.444 27 K N 2.513 123.023 120.400 0.183 0.000 2.508 27 K HA 0.447 4.767 4.320 0.001 0.000 0.260 27 K C -1.115 175.533 176.600 0.078 0.000 0.949 27 K CA -0.892 55.456 56.287 0.101 0.000 0.834 27 K CB 1.975 34.515 32.500 0.067 0.000 1.365 27 K HN 0.398 nan 8.250 nan 0.000 0.437 28 K N 1.952 122.388 120.400 0.060 0.000 2.276 28 K HA 0.259 4.579 4.320 0.001 0.000 0.283 28 K C -0.602 176.041 176.600 0.072 0.000 1.044 28 K CA -0.501 55.822 56.287 0.060 0.000 0.944 28 K CB 1.500 34.029 32.500 0.048 0.000 1.012 28 K HN 0.305 nan 8.250 nan 0.000 0.472 29 V N 1.762 121.744 119.914 0.113 0.000 2.555 29 V HA 0.539 4.659 4.120 0.001 0.000 0.302 29 V C -0.262 175.969 176.094 0.228 0.000 1.038 29 V CA -0.934 61.461 62.300 0.158 0.000 0.887 29 V CB 1.643 33.594 31.823 0.214 0.000 0.991 29 V HN 0.882 nan 8.190 nan 0.000 0.434 30 A N 3.114 126.015 122.820 0.135 0.000 2.365 30 A HA 0.699 5.019 4.320 0.001 0.000 0.318 30 A C 0.372 177.897 177.584 -0.098 0.000 1.091 30 A CA -0.530 51.514 52.037 0.012 0.000 0.763 30 A CB 1.414 20.393 19.000 -0.035 0.000 1.248 30 A HN 0.831 nan 8.150 nan 0.000 0.442 31 L N 2.767 123.647 121.223 -0.572 0.000 2.081 31 L HA -0.162 4.178 4.340 0.001 0.000 0.212 31 L C 2.549 179.348 176.870 -0.118 0.000 1.080 31 L CA 3.306 57.824 54.840 -0.536 0.000 0.754 31 L CB -0.751 40.765 42.059 -0.906 0.000 0.893 31 L HN 0.907 nan 8.230 nan 0.000 0.433 32 T N -4.540 109.927 114.554 -0.143 0.000 2.929 32 T HA -0.122 4.229 4.350 0.001 0.000 0.271 32 T C 1.795 176.450 174.700 -0.075 0.000 1.085 32 T CA 1.239 63.287 62.100 -0.086 0.000 1.125 32 T CB -0.797 68.020 68.868 -0.085 0.000 0.874 32 T HN 0.401 nan 8.240 nan 0.000 0.494 33 S N 0.708 116.337 115.700 -0.117 0.000 2.500 33 S HA 0.010 4.480 4.470 0.001 0.000 0.239 33 S C 0.879 175.283 174.600 -0.327 0.000 0.989 33 S CA 0.547 58.605 58.200 -0.238 0.000 0.951 33 S CB -0.518 62.470 63.200 -0.354 0.000 0.759 33 S HN 0.742 nan 8.310 nan 0.000 0.523 34 Y N 0.965 121.236 120.300 -0.048 0.000 2.458 34 Y HA 0.332 4.883 4.550 0.001 0.000 0.256 34 Y C 0.799 176.674 175.900 -0.042 0.000 1.159 34 Y CA -0.669 57.417 58.100 -0.023 0.000 1.261 34 Y CB 0.010 38.467 38.460 -0.006 0.000 1.119 34 Y HN 0.011 nan 8.280 nan 0.000 0.524 35 K N 0.726 121.148 120.400 0.036 0.000 2.504 35 K HA 0.150 4.470 4.320 0.001 0.000 0.278 35 K C 1.191 177.784 176.600 -0.012 0.000 1.025 35 K CA 1.485 57.766 56.287 -0.011 0.000 1.093 35 K CB -0.228 32.251 32.500 -0.036 0.000 0.873 35 K HN 0.535 nan 8.250 nan 0.000 0.483 36 G N 3.079 111.859 108.800 -0.033 0.000 2.254 36 G HA2 -0.190 3.770 3.960 0.001 0.000 0.225 36 G HA3 -0.190 3.770 3.960 0.001 0.000 0.225 36 G C -0.205 174.700 174.900 0.007 0.000 1.003 36 G CA -0.120 44.968 45.100 -0.021 0.000 0.622 36 G HN 0.526 nan 8.290 nan 0.000 0.507 37 K N -0.662 119.764 120.400 0.044 0.000 2.258 37 K HA 0.603 4.924 4.320 0.001 0.000 0.236 37 K C -0.688 175.966 176.600 0.091 0.000 1.008 37 K CA -0.866 55.502 56.287 0.136 0.000 0.869 37 K CB 1.121 33.749 32.500 0.214 0.000 1.171 37 K HN 0.133 nan 8.250 nan 0.000 0.447 38 W N 1.023 122.395 121.300 0.120 0.000 2.381 38 W HA 0.405 5.065 4.660 0.001 0.000 0.329 38 W C -0.231 176.343 176.519 0.091 0.000 1.157 38 W CA -0.395 57.011 57.345 0.102 0.000 1.240 38 W CB 0.605 30.139 29.460 0.123 0.000 1.199 38 W HN 0.202 nan 8.180 nan 0.000 0.579 39 L N 3.044 124.424 121.223 0.262 0.000 2.408 39 L HA 0.663 5.004 4.340 0.001 0.000 0.268 39 L C -1.435 175.480 176.870 0.075 0.000 0.986 39 L CA -0.948 53.930 54.840 0.064 0.000 0.820 39 L CB 1.936 43.910 42.059 -0.143 0.000 1.303 39 L HN 0.140 nan 8.230 nan 0.000 0.411 40 V N 5.886 125.790 119.914 -0.016 0.000 2.311 40 V HA 0.394 4.515 4.120 0.001 0.000 0.275 40 V C -0.488 175.521 176.094 -0.141 0.000 1.022 40 V CA -0.517 61.760 62.300 -0.039 0.000 0.830 40 V CB 1.264 33.007 31.823 -0.134 0.000 1.012 40 V HN 0.621 nan 8.190 nan 0.000 0.452 41 L N 8.116 129.283 121.223 -0.093 0.000 2.264 41 L HA 0.675 5.015 4.340 0.001 0.000 0.289 41 L C -0.661 176.107 176.870 -0.170 0.000 1.044 41 L CA -0.245 54.437 54.840 -0.263 0.000 0.807 41 L CB 0.736 42.606 42.059 -0.315 0.000 1.192 41 L HN 0.552 nan 8.230 nan 0.000 0.425 42 F N 3.753 123.408 119.950 -0.493 0.000 2.556 42 F HA 0.744 5.271 4.527 0.001 0.000 0.314 42 F C -1.466 174.120 175.800 -0.356 0.000 1.106 42 F CA -1.284 56.520 58.000 -0.326 0.000 0.911 42 F CB 0.831 39.629 39.000 -0.337 0.000 1.190 42 F HN 0.256 nan 8.300 nan 0.000 0.448 43 F N 3.360 123.345 119.950 0.060 0.000 2.432 43 F HA 0.660 5.188 4.527 0.001 0.000 0.329 43 F C -0.416 175.498 175.800 0.189 0.000 1.076 43 F CA -0.937 57.045 58.000 -0.030 0.000 1.018 43 F CB 1.533 40.524 39.000 -0.014 0.000 1.201 43 F HN 0.644 nan 8.300 nan 0.000 0.489 44 Y N -0.324 120.102 120.300 0.210 0.000 2.588 44 Y HA 0.579 5.130 4.550 0.001 0.000 0.343 44 Y C -2.774 173.203 175.900 0.129 0.000 1.065 44 Y CA -2.805 55.413 58.100 0.198 0.000 1.038 44 Y CB 0.893 39.478 38.460 0.208 0.000 1.297 44 Y HN 0.204 nan 8.280 nan 0.000 0.467 45 P HA 0.035 nan 4.420 nan 0.000 0.214 45 P C -0.523 176.762 177.300 -0.025 0.000 1.162 45 P CA 1.602 64.715 63.100 0.022 0.000 0.874 45 P CB 0.439 32.178 31.700 0.065 0.000 0.784 46 M N -1.315 118.342 119.600 0.095 0.000 2.365 46 M HA 0.228 4.709 4.480 0.001 0.000 0.287 46 M C -1.212 175.059 176.300 -0.049 0.000 1.154 46 M CA -0.838 54.462 55.300 0.001 0.000 0.941 46 M CB 2.607 35.175 32.600 -0.054 0.000 1.704 46 M HN -0.299 nan 8.290 nan 0.000 0.479 47 D N 1.551 121.828 120.400 -0.204 0.000 2.378 47 D HA 0.201 4.842 4.640 0.001 0.000 0.238 47 D C 0.177 175.739 176.300 -1.229 0.000 1.180 47 D CA 0.835 54.233 54.000 -1.004 0.000 0.895 47 D CB 0.275 40.539 40.800 -0.894 0.000 1.192 47 D HN 0.576 nan 8.370 nan 0.000 0.438 48 F N -2.401 116.284 119.950 -2.107 0.000 3.057 48 F HA -0.289 4.238 4.527 0.001 0.000 0.287 48 F C 1.334 176.719 175.800 -0.691 0.000 0.834 48 F CA 0.799 58.119 58.000 -1.133 0.000 1.147 48 F CB -2.617 35.985 39.000 -0.664 0.000 1.245 48 F HN 0.305 nan 8.300 nan 0.000 0.509 49 T N -3.325 110.876 114.554 -0.589 0.000 2.886 49 T HA 0.733 5.083 4.350 0.001 0.000 0.259 49 T C 0.855 175.020 174.700 -0.891 0.000 1.125 49 T CA 0.376 61.874 62.100 -1.004 0.000 0.988 49 T CB 0.511 69.004 68.868 -0.624 0.000 2.203 49 T HN -0.074 nan 8.240 nan 0.000 0.552 50 F N -0.793 119.251 119.950 0.157 0.000 2.495 50 F HA 0.369 4.897 4.527 0.001 0.000 0.271 50 F C 2.590 178.471 175.800 0.134 0.000 0.889 50 F CA -0.406 57.679 58.000 0.142 0.000 1.129 50 F CB -0.965 38.097 39.000 0.105 0.000 1.169 50 F HN 0.185 nan 8.300 nan 0.000 0.781 51 V N 0.226 120.322 119.914 0.302 0.000 2.343 51 V HA -0.293 3.828 4.120 0.001 0.000 0.247 51 V C 2.349 178.542 176.094 0.164 0.000 1.051 51 V CA 1.818 64.240 62.300 0.203 0.000 1.036 51 V CB -1.072 30.864 31.823 0.189 0.000 0.654 51 V HN 0.583 nan 8.190 nan 0.000 0.451 52 C N 0.163 119.569 119.300 0.176 0.000 2.385 52 C HA -0.130 4.331 4.460 0.001 0.000 0.275 52 C C 0.706 175.730 174.990 0.057 0.000 1.207 52 C CA 1.639 60.744 59.018 0.143 0.000 1.760 52 C CB -2.332 25.526 27.740 0.197 0.000 2.051 52 C HN 0.498 nan 8.230 nan 0.000 0.467 53 P HA -0.114 nan 4.420 nan 0.000 0.215 53 P C 1.741 179.003 177.300 -0.062 0.000 1.157 53 P CA 3.021 66.081 63.100 -0.066 0.000 0.863 53 P CB -0.551 31.168 31.700 0.032 0.000 0.787 54 T N -2.295 112.265 114.554 0.011 0.000 2.759 54 T HA -0.182 4.169 4.350 0.001 0.000 0.269 54 T C 1.733 176.418 174.700 -0.026 0.000 1.042 54 T CA 1.341 63.439 62.100 -0.004 0.000 1.140 54 T CB -0.912 67.972 68.868 0.026 0.000 0.864 54 T HN 0.192 nan 8.240 nan 0.000 0.455 55 E N 0.777 120.979 120.200 0.003 0.000 2.016 55 E HA 0.034 4.384 4.350 0.001 0.000 0.190 55 E C 2.319 178.935 176.600 0.027 0.000 0.985 55 E CA 1.272 57.672 56.400 0.001 0.000 0.802 55 E CB -0.268 29.477 29.700 0.075 0.000 0.762 55 E HN 0.530 nan 8.360 nan 0.000 0.448 56 I N 0.997 121.597 120.570 0.050 0.000 2.163 56 I HA -0.355 3.816 4.170 0.001 0.000 0.243 56 I C 2.598 178.731 176.117 0.027 0.000 1.085 56 I CA 0.815 62.181 61.300 0.109 0.000 1.347 56 I CB -0.355 37.554 38.000 -0.152 0.000 1.044 56 I HN 0.257 nan 8.210 nan 0.000 0.408 57 C N 0.034 119.285 119.300 -0.080 0.000 2.413 57 C HA -0.172 4.289 4.460 0.001 0.000 0.276 57 C C 2.906 177.865 174.990 -0.051 0.000 1.236 57 C CA 0.740 59.706 59.018 -0.087 0.000 1.735 57 C CB -0.999 26.674 27.740 -0.112 0.000 2.031 57 C HN 0.517 nan 8.230 nan 0.000 0.474 58 Q N -0.378 119.377 119.800 -0.075 0.000 2.061 58 Q HA -0.173 4.167 4.340 0.001 0.000 0.204 58 Q C 2.016 177.944 176.000 -0.121 0.000 0.984 58 Q CA 1.781 57.509 55.803 -0.125 0.000 0.846 58 Q CB -0.561 28.051 28.738 -0.209 0.000 0.902 58 Q HN 0.710 nan 8.270 nan 0.000 0.421 59 F N 0.327 120.197 119.950 -0.133 0.000 2.202 59 F HA -0.189 4.339 4.527 0.001 0.000 0.301 59 F C 2.821 178.588 175.800 -0.055 0.000 1.082 59 F CA 1.341 59.254 58.000 -0.146 0.000 1.313 59 F CB -0.419 38.405 39.000 -0.293 0.000 1.024 59 F HN 0.029 nan 8.300 nan 0.000 0.495 60 S N -0.441 115.339 115.700 0.133 0.000 2.371 60 S HA -0.156 4.315 4.470 0.001 0.000 0.224 60 S C 1.838 176.468 174.600 0.050 0.000 1.029 60 S CA 1.431 59.675 58.200 0.073 0.000 0.978 60 S CB -0.319 62.888 63.200 0.011 0.000 0.833 60 S HN 0.260 nan 8.310 nan 0.000 0.466 61 D N 0.987 121.399 120.400 0.021 0.000 2.178 61 D HA -0.012 4.629 4.640 0.001 0.000 0.201 61 D C 1.525 177.848 176.300 0.038 0.000 0.980 61 D CA 0.918 54.925 54.000 0.011 0.000 0.842 61 D CB -0.136 40.655 40.800 -0.015 0.000 0.948 61 D HN 0.427 nan 8.370 nan 0.000 0.472 62 R N 0.264 120.804 120.500 0.068 0.000 2.515 62 R HA 0.131 4.472 4.340 0.001 0.000 0.294 62 R C 1.800 178.244 176.300 0.240 0.000 1.021 62 R CA -0.132 56.038 56.100 0.116 0.000 1.081 62 R CB 0.515 30.870 30.300 0.093 0.000 1.263 62 R HN 0.017 nan 8.270 nan 0.000 0.557 63 V N 0.452 120.486 119.914 0.199 0.000 2.233 63 V HA -0.372 3.748 4.120 0.001 0.000 0.252 63 V C 2.059 178.310 176.094 0.261 0.000 1.063 63 V CA 1.842 64.281 62.300 0.232 0.000 1.032 63 V CB -0.502 31.405 31.823 0.140 0.000 0.645 63 V HN 0.175 nan 8.190 nan 0.000 0.446 64 K N 0.279 120.777 120.400 0.162 0.000 2.113 64 K HA -0.201 4.120 4.320 0.001 0.000 0.208 64 K C 2.124 178.793 176.600 0.114 0.000 1.047 64 K CA 1.784 58.145 56.287 0.123 0.000 0.928 64 K CB -0.415 32.129 32.500 0.073 0.000 0.716 64 K HN 0.690 nan 8.250 nan 0.000 0.446 65 E N -1.069 119.190 120.200 0.098 0.000 2.160 65 E HA -0.196 4.155 4.350 0.001 0.000 0.195 65 E C 1.696 178.247 176.600 -0.082 0.000 0.991 65 E CA 1.259 57.641 56.400 -0.031 0.000 0.810 65 E CB -0.151 29.470 29.700 -0.132 0.000 0.742 65 E HN 0.318 nan 8.360 nan 0.000 0.466 66 F N -0.015 119.975 119.950 0.066 0.000 2.219 66 F HA -0.041 4.486 4.527 0.001 0.000 0.294 66 F C 2.759 178.613 175.800 0.091 0.000 1.086 66 F CA 0.528 58.580 58.000 0.087 0.000 1.330 66 F CB -0.222 38.856 39.000 0.129 0.000 1.047 66 F HN -0.107 nan 8.300 nan 0.000 0.495 67 S N -0.073 115.800 115.700 0.288 0.000 2.383 67 S HA -0.196 4.275 4.470 0.001 0.000 0.229 67 S C 1.675 176.359 174.600 0.140 0.000 1.030 67 S CA 1.627 59.947 58.200 0.199 0.000 1.002 67 S CB -0.398 62.900 63.200 0.164 0.000 0.829 67 S HN 0.261 nan 8.310 nan 0.000 0.467 68 D N 1.058 121.520 120.400 0.103 0.000 2.264 68 D HA -0.033 4.608 4.640 0.001 0.000 0.208 68 D C 1.235 177.578 176.300 0.071 0.000 0.966 68 D CA 0.844 54.887 54.000 0.071 0.000 0.864 68 D CB -0.182 40.642 40.800 0.041 0.000 0.933 68 D HN 0.688 nan 8.370 nan 0.000 0.499 69 I N -4.094 116.523 120.570 0.078 0.000 3.816 69 I HA 0.459 4.630 4.170 0.001 0.000 0.334 69 I C 0.940 177.130 176.117 0.122 0.000 1.551 69 I CA -0.373 60.969 61.300 0.071 0.000 1.153 69 I CB 0.407 38.416 38.000 0.016 0.000 1.197 69 I HN -0.117 nan 8.210 nan 0.000 0.439 70 G N 0.908 109.807 108.800 0.165 0.000 2.198 70 G HA2 -0.284 3.677 3.960 0.001 0.000 0.257 70 G HA3 -0.284 3.677 3.960 0.001 0.000 0.257 70 G C -0.083 175.006 174.900 0.315 0.000 1.042 70 G CA 0.064 45.302 45.100 0.229 0.000 0.791 70 G HN 0.639 nan 8.290 nan 0.000 0.502 71 C N 0.712 120.191 119.300 0.298 0.000 2.396 71 C HA 0.752 5.212 4.460 0.001 0.000 0.321 71 C C 0.100 175.277 174.990 0.311 0.000 1.233 71 C CA -0.995 58.241 59.018 0.364 0.000 1.440 71 C CB 1.187 29.168 27.740 0.401 0.000 2.110 71 C HN 0.449 nan 8.230 nan 0.000 0.473 72 E N 2.444 122.801 120.200 0.263 0.000 2.250 72 E HA 0.521 4.871 4.350 0.001 0.000 0.269 72 E C -0.576 176.049 176.600 0.043 0.000 1.018 72 E CA -0.269 56.250 56.400 0.200 0.000 0.873 72 E CB 2.050 31.953 29.700 0.338 0.000 1.134 72 E HN 0.665 nan 8.360 nan 0.000 0.403 73 V N 1.651 121.551 119.914 -0.024 0.000 2.735 73 V HA 0.651 4.772 4.120 0.001 0.000 0.310 73 V C -1.644 174.359 176.094 -0.151 0.000 1.061 73 V CA -0.810 61.388 62.300 -0.169 0.000 0.913 73 V CB 1.815 33.438 31.823 -0.333 0.000 1.005 73 V HN 0.445 nan 8.190 nan 0.000 0.428 74 L N 5.856 126.923 121.223 -0.259 0.000 2.438 74 L HA 0.972 5.312 4.340 0.001 0.000 0.270 74 L C -0.035 176.470 176.870 -0.609 0.000 0.972 74 L CA 0.217 54.858 54.840 -0.332 0.000 0.831 74 L CB 1.526 43.376 42.059 -0.347 0.000 1.273 74 L HN 1.145 nan 8.230 nan 0.000 0.405 75 A N 3.505 125.907 122.820 -0.696 0.000 2.256 75 A HA 0.874 5.195 4.320 0.001 0.000 0.318 75 A C -0.818 176.320 177.584 -0.744 0.000 1.103 75 A CA -0.267 51.090 52.037 -1.133 0.000 0.860 75 A CB 1.295 19.677 19.000 -1.030 0.000 1.182 75 A HN 1.026 nan 8.150 nan 0.000 0.501 76 C N 0.369 119.248 119.300 -0.701 0.000 3.181 76 C HA 0.801 5.261 4.460 0.001 0.000 0.362 76 C C -0.390 174.316 174.990 -0.473 0.000 1.125 76 C CA 0.439 59.122 59.018 -0.557 0.000 1.265 76 C CB 0.594 27.822 27.740 -0.853 0.000 1.632 76 C HN 1.953 nan 8.230 nan 0.000 0.525 77 S N 4.649 120.152 115.700 -0.327 0.000 2.643 77 S HA 0.455 4.926 4.470 0.001 0.000 0.270 77 S C 0.453 174.948 174.600 -0.176 0.000 1.166 77 S CA -0.067 57.889 58.200 -0.407 0.000 0.815 77 S CB 1.014 63.632 63.200 -0.970 0.000 1.139 77 S HN 1.620 nan 8.310 nan 0.000 0.472 78 M N 0.480 119.972 119.600 -0.180 0.000 2.476 78 M HA 0.233 4.714 4.480 0.001 0.000 0.262 78 M C -0.174 176.038 176.300 -0.146 0.000 1.079 78 M CA 0.811 56.032 55.300 -0.132 0.000 1.104 78 M CB -0.683 31.846 32.600 -0.119 0.000 1.409 78 M HN 0.490 nan 8.290 nan 0.000 0.467 79 D N 2.468 122.756 120.400 -0.187 0.000 2.360 79 D HA 0.127 4.768 4.640 0.001 0.000 0.242 79 D C 0.221 176.292 176.300 -0.382 0.000 1.184 79 D CA 0.459 54.307 54.000 -0.253 0.000 0.930 79 D CB 0.939 41.587 40.800 -0.254 0.000 1.161 79 D HN 0.440 nan 8.370 nan 0.000 0.447 80 S N -0.371 115.159 115.700 -0.284 0.000 2.624 80 S HA 0.045 4.516 4.470 0.001 0.000 0.263 80 S C 1.149 175.495 174.600 -0.424 0.000 1.287 80 S CA -0.511 57.540 58.200 -0.249 0.000 0.990 80 S CB 0.962 64.136 63.200 -0.044 0.000 0.950 80 S HN 0.452 nan 8.310 nan 0.000 0.561 81 E N 0.479 120.440 120.200 -0.400 0.000 2.085 81 E HA -0.229 4.121 4.350 0.001 0.000 0.194 81 E C 1.412 177.836 176.600 -0.294 0.000 0.994 81 E CA 1.655 57.757 56.400 -0.498 0.000 0.801 81 E CB -0.716 28.294 29.700 -1.150 0.000 0.743 81 E HN 0.824 nan 8.360 nan 0.000 0.453 82 Y N 1.309 121.548 120.300 -0.101 0.000 2.242 82 Y HA -0.145 4.405 4.550 0.001 0.000 0.291 82 Y C 2.862 178.855 175.900 0.156 0.000 1.137 82 Y CA 1.157 59.334 58.100 0.128 0.000 1.181 82 Y CB -0.375 38.144 38.460 0.097 0.000 0.989 82 Y HN 0.011 nan 8.280 nan 0.000 0.527 83 S N -0.994 114.827 115.700 0.202 0.000 2.356 83 S HA -0.209 4.262 4.470 0.001 0.000 0.223 83 S C 1.857 176.604 174.600 0.246 0.000 1.032 83 S CA 1.303 59.643 58.200 0.232 0.000 1.005 83 S CB -0.317 62.938 63.200 0.091 0.000 0.867 83 S HN 0.472 nan 8.310 nan 0.000 0.449 84 H N 0.867 120.025 119.070 0.146 0.000 2.289 84 H HA -0.082 4.474 4.556 0.001 0.000 0.296 84 H C 2.107 177.558 175.328 0.205 0.000 1.091 84 H CA 1.669 57.817 56.048 0.166 0.000 1.274 84 H CB -1.105 28.724 29.762 0.110 0.000 1.364 84 H HN 0.314 nan 8.280 nan 0.000 0.490 85 L N 0.816 122.253 121.223 0.357 0.000 2.012 85 L HA -0.126 4.214 4.340 0.001 0.000 0.210 85 L C 2.467 179.509 176.870 0.286 0.000 1.073 85 L CA 2.058 57.070 54.840 0.288 0.000 0.748 85 L CB -1.112 41.129 42.059 0.303 0.000 0.891 85 L HN 0.232 nan 8.230 nan 0.000 0.431 86 A N -1.333 121.701 122.820 0.356 0.000 1.908 86 A HA -0.280 4.040 4.320 0.001 0.000 0.218 86 A C 2.158 180.023 177.584 0.467 0.000 1.181 86 A CA 1.792 54.062 52.037 0.389 0.000 0.627 86 A CB -1.507 17.759 19.000 0.443 0.000 0.818 86 A HN 0.732 nan 8.150 nan 0.000 0.445 87 W N 0.822 122.236 121.300 0.190 0.000 2.363 87 W HA -0.098 4.562 4.660 0.001 0.000 0.296 87 W C 2.374 178.911 176.519 0.030 0.000 1.212 87 W CA 1.726 59.076 57.345 0.009 0.000 1.260 87 W CB -1.071 28.120 29.460 -0.448 0.000 1.131 87 W HN 0.287 nan 8.180 nan 0.000 0.530 88 T N -0.647 114.000 114.554 0.156 0.000 2.962 88 T HA -0.112 4.238 4.350 0.001 0.000 0.270 88 T C 1.853 176.574 174.700 0.034 0.000 1.088 88 T CA 1.795 63.894 62.100 -0.001 0.000 1.127 88 T CB -0.126 68.764 68.868 0.036 0.000 0.883 88 T HN 0.009 nan 8.240 nan 0.000 0.493 89 S N 0.485 116.256 115.700 0.120 0.000 2.528 89 S HA 0.283 4.754 4.470 0.001 0.000 0.219 89 S C 0.635 175.303 174.600 0.112 0.000 0.985 89 S CA -0.268 57.995 58.200 0.106 0.000 0.914 89 S CB -0.141 63.137 63.200 0.129 0.000 0.776 89 S HN 0.691 nan 8.310 nan 0.000 0.526 90 I N 1.619 122.281 120.570 0.154 0.000 2.488 90 I HA 0.377 4.547 4.170 0.001 0.000 0.299 90 I C -0.351 175.810 176.117 0.073 0.000 0.984 90 I CA -0.905 60.483 61.300 0.146 0.000 1.250 90 I CB 1.032 39.173 38.000 0.235 0.000 1.389 90 I HN -0.120 nan 8.210 nan 0.000 0.488 91 E N 5.680 125.917 120.200 0.062 0.000 2.373 91 E HA 0.107 4.458 4.350 0.001 0.000 0.267 91 E C 0.543 177.156 176.600 0.022 0.000 1.032 91 E CA -0.245 56.172 56.400 0.028 0.000 0.889 91 E CB 0.544 30.262 29.700 0.030 0.000 0.984 91 E HN 0.761 nan 8.360 nan 0.000 0.425 92 R N 1.866 122.357 120.500 -0.016 0.000 2.134 92 R HA -0.250 4.090 4.340 0.001 0.000 0.248 92 R C 1.978 178.291 176.300 0.022 0.000 1.143 92 R CA 2.573 58.660 56.100 -0.023 0.000 0.957 92 R CB -0.188 30.088 30.300 -0.039 0.000 0.867 92 R HN 0.737 nan 8.270 nan 0.000 0.441 93 K N 0.286 120.703 120.400 0.027 0.000 2.519 93 K HA -0.132 4.188 4.320 0.001 0.000 0.196 93 K C 0.718 177.356 176.600 0.064 0.000 1.041 93 K CA 1.287 57.598 56.287 0.040 0.000 0.954 93 K CB 0.113 32.631 32.500 0.031 0.000 0.774 93 K HN 0.223 nan 8.250 nan 0.000 0.480 94 R N -0.065 120.483 120.500 0.080 0.000 2.546 94 R HA 0.176 4.517 4.340 0.001 0.000 0.320 94 R C 0.394 176.792 176.300 0.163 0.000 1.021 94 R CA 0.287 56.454 56.100 0.111 0.000 1.088 94 R CB 1.004 31.368 30.300 0.108 0.000 1.278 94 R HN 0.424 nan 8.270 nan 0.000 0.557 95 G N 0.564 109.461 108.800 0.161 0.000 2.176 95 G HA2 -0.241 3.719 3.960 0.001 0.000 0.232 95 G HA3 -0.241 3.719 3.960 0.001 0.000 0.232 95 G C 0.442 175.520 174.900 0.296 0.000 0.986 95 G CA -0.271 44.971 45.100 0.237 0.000 0.643 95 G HN 0.546 nan 8.290 nan 0.000 0.522 96 G N -1.117 107.778 108.800 0.157 0.000 2.563 96 G HA2 0.581 4.542 3.960 0.001 0.000 0.283 96 G HA3 0.581 4.542 3.960 0.001 0.000 0.283 96 G C 0.818 175.489 174.900 -0.381 0.000 1.309 96 G CA -0.055 45.044 45.100 -0.001 0.000 1.022 96 G HN 0.400 nan 8.290 nan 0.000 0.501 97 L N 0.061 120.906 121.223 -0.630 0.000 2.470 97 L HA 0.342 4.682 4.340 0.001 0.000 0.219 97 L C 1.833 178.526 176.870 -0.295 0.000 1.071 97 L CA 1.471 55.949 54.840 -0.603 0.000 0.850 97 L CB -0.969 40.603 42.059 -0.812 0.000 1.040 97 L HN 1.126 nan 8.230 nan 0.000 0.475 98 G N -0.329 108.356 108.800 -0.192 0.000 2.804 98 G HA2 -0.259 3.702 3.960 0.001 0.000 0.230 98 G HA3 -0.259 3.702 3.960 0.001 0.000 0.230 98 G C -0.227 174.611 174.900 -0.103 0.000 1.386 98 G CA -0.605 44.433 45.100 -0.104 0.000 0.875 98 G HN 0.139 nan 8.290 nan 0.000 0.557 99 Q N -0.380 119.382 119.800 -0.064 0.000 2.304 99 Q HA 0.183 4.523 4.340 0.001 0.000 0.301 99 Q C 0.653 176.612 176.000 -0.069 0.000 1.063 99 Q CA 0.581 56.353 55.803 -0.053 0.000 0.947 99 Q CB 0.435 29.154 28.738 -0.032 0.000 1.201 99 Q HN 0.482 nan 8.270 nan 0.000 0.389 100 M N 2.648 122.209 119.600 -0.064 0.000 2.508 100 M HA 0.224 4.705 4.480 0.001 0.000 0.327 100 M C 0.225 176.507 176.300 -0.030 0.000 1.160 100 M CA -0.204 55.057 55.300 -0.065 0.000 0.980 100 M CB 1.092 33.639 32.600 -0.089 0.000 1.693 100 M HN 0.506 nan 8.290 nan 0.000 0.452 101 N N 1.642 120.334 118.700 -0.013 0.000 2.203 101 N HA 0.282 5.022 4.740 0.001 0.000 0.207 101 N C -0.392 175.130 175.510 0.020 0.000 1.130 101 N CA -0.059 52.996 53.050 0.010 0.000 0.861 101 N CB 0.649 39.151 38.487 0.026 0.000 1.005 101 N HN 0.550 nan 8.380 nan 0.000 0.507 102 I N -3.509 117.062 120.570 0.002 0.000 2.769 102 I HA 0.667 4.838 4.170 0.001 0.000 0.298 102 I C -2.982 173.116 176.117 -0.032 0.000 1.128 102 I CA -2.756 58.544 61.300 -0.000 0.000 1.031 102 I CB 2.339 40.340 38.000 0.002 0.000 1.235 102 I HN -0.327 nan 8.210 nan 0.000 0.423 103 P HA 0.372 nan 4.420 nan 0.000 0.272 103 P C -0.844 176.383 177.300 -0.121 0.000 1.223 103 P CA 0.007 63.086 63.100 -0.035 0.000 0.784 103 P CB 0.722 32.434 31.700 0.020 0.000 0.923 104 I N 1.982 122.471 120.570 -0.134 0.000 2.503 104 I HA 0.244 4.415 4.170 0.001 0.000 0.282 104 I C 0.105 176.137 176.117 -0.143 0.000 1.059 104 I CA -0.798 60.355 61.300 -0.245 0.000 1.081 104 I CB 1.195 38.956 38.000 -0.398 0.000 1.210 104 I HN 0.126 nan 8.210 nan 0.000 0.450 105 L N 4.889 126.004 121.223 -0.179 0.000 2.461 105 L HA 0.370 4.711 4.340 0.001 0.000 0.272 105 L C 0.767 177.644 176.870 0.011 0.000 1.197 105 L CA -0.041 54.726 54.840 -0.122 0.000 0.836 105 L CB 0.787 42.675 42.059 -0.285 0.000 1.105 105 L HN 0.715 nan 8.230 nan 0.000 0.477 106 A N 2.021 124.838 122.820 -0.006 0.000 2.508 106 A HA 0.272 4.593 4.320 0.001 0.000 0.336 106 A C -0.496 177.040 177.584 -0.080 0.000 1.360 106 A CA -0.625 51.387 52.037 -0.042 0.000 0.841 106 A CB -0.057 18.859 19.000 -0.140 0.000 1.136 106 A HN 0.676 nan 8.150 nan 0.000 0.489 107 D N 2.398 122.753 120.400 -0.074 0.000 2.522 107 D HA 0.110 4.750 4.640 0.001 0.000 0.218 107 D C 0.589 176.851 176.300 -0.064 0.000 1.149 107 D CA -0.249 53.715 54.000 -0.060 0.000 0.981 107 D CB 0.534 41.313 40.800 -0.036 0.000 1.041 107 D HN 0.463 nan 8.370 nan 0.000 0.518 108 K N 0.425 120.783 120.400 -0.069 0.000 2.209 108 K HA -0.118 4.202 4.320 0.001 0.000 0.204 108 K C 1.765 178.337 176.600 -0.047 0.000 1.048 108 K CA 1.703 57.951 56.287 -0.065 0.000 0.940 108 K CB 0.035 32.498 32.500 -0.062 0.000 0.729 108 K HN 0.509 nan 8.250 nan 0.000 0.451 109 T N -1.472 113.061 114.554 -0.035 0.000 3.043 109 T HA 0.057 4.407 4.350 0.001 0.000 0.263 109 T C 0.614 175.297 174.700 -0.028 0.000 1.094 109 T CA 0.234 62.319 62.100 -0.025 0.000 1.127 109 T CB -0.051 68.809 68.868 -0.013 0.000 0.905 109 T HN 0.156 nan 8.240 nan 0.000 0.490 110 K N -0.700 119.681 120.400 -0.033 0.000 3.446 110 K HA -0.215 4.105 4.320 0.001 0.000 0.312 110 K C 1.497 178.084 176.600 -0.022 0.000 1.329 110 K CA 0.555 56.819 56.287 -0.038 0.000 0.935 110 K CB -2.824 29.647 32.500 -0.049 0.000 1.281 110 K HN 0.612 nan 8.250 nan 0.000 0.457 111 C N 0.318 119.618 119.300 -0.001 0.000 2.413 111 C HA -0.129 4.331 4.460 0.001 0.000 0.276 111 C C 2.523 177.539 174.990 0.044 0.000 1.248 111 C CA 1.007 60.035 59.018 0.017 0.000 1.742 111 C CB -0.893 26.868 27.740 0.034 0.000 2.017 111 C HN 0.422 nan 8.230 nan 0.000 0.481 112 I N 2.338 122.952 120.570 0.073 0.000 2.142 112 I HA -0.272 3.898 4.170 0.001 0.000 0.240 112 I C 2.846 179.043 176.117 0.133 0.000 1.078 112 I CA 2.186 63.583 61.300 0.163 0.000 1.343 112 I CB -0.541 37.533 38.000 0.123 0.000 1.046 112 I HN 0.386 nan 8.210 nan 0.000 0.405 113 M N 0.268 119.843 119.600 -0.043 0.000 2.149 113 M HA -0.216 4.265 4.480 0.001 0.000 0.261 113 M C 2.191 178.397 176.300 -0.157 0.000 1.064 113 M CA 1.858 56.962 55.300 -0.327 0.000 1.102 113 M CB -0.893 31.488 32.600 -0.366 0.000 1.369 113 M HN 0.044 nan 8.290 nan 0.000 0.408 114 K N 0.958 121.315 120.400 -0.071 0.000 2.032 114 K HA -0.093 4.227 4.320 0.001 0.000 0.209 114 K C 2.260 178.833 176.600 -0.046 0.000 1.048 114 K CA 2.001 58.259 56.287 -0.047 0.000 0.927 114 K CB -0.173 32.309 32.500 -0.031 0.000 0.712 114 K HN 0.329 nan 8.250 nan 0.000 0.441 115 S N 0.006 115.687 115.700 -0.031 0.000 2.374 115 S HA -0.164 4.307 4.470 0.001 0.000 0.227 115 S C 1.501 175.941 174.600 -0.268 0.000 1.037 115 S CA 1.393 59.523 58.200 -0.115 0.000 1.024 115 S CB -0.273 62.884 63.200 -0.072 0.000 0.861 115 S HN 0.301 nan 8.310 nan 0.000 0.456 116 Y N 0.933 121.122 120.300 -0.185 0.000 2.490 116 Y HA 0.286 4.836 4.550 0.001 0.000 0.281 116 Y C 1.699 177.535 175.900 -0.107 0.000 1.174 116 Y CA -0.049 57.880 58.100 -0.284 0.000 1.295 116 Y CB -0.386 37.715 38.460 -0.597 0.000 1.062 116 Y HN 0.336 nan 8.280 nan 0.000 0.522 117 G N 0.734 109.536 108.800 0.003 0.000 2.249 117 G HA2 -0.269 3.692 3.960 0.001 0.000 0.273 117 G HA3 -0.269 3.692 3.960 0.001 0.000 0.273 117 G C 0.444 175.402 174.900 0.095 0.000 1.036 117 G CA 0.673 45.802 45.100 0.049 0.000 0.824 117 G HN 0.638 nan 8.290 nan 0.000 0.504 118 V N -2.859 117.071 119.914 0.025 0.000 3.070 118 V HA 0.608 4.729 4.120 0.001 0.000 0.345 118 V C 0.833 176.940 176.094 0.022 0.000 1.403 118 V CA -0.494 61.855 62.300 0.083 0.000 1.155 118 V CB 0.509 32.343 31.823 0.019 0.000 1.140 118 V HN 0.436 nan 8.190 nan 0.000 0.505 119 L N 3.021 124.230 121.223 -0.023 0.000 2.349 119 L HA 0.454 4.795 4.340 0.001 0.000 0.275 119 L C 0.508 177.349 176.870 -0.049 0.000 1.115 119 L CA -0.335 54.458 54.840 -0.079 0.000 0.820 119 L CB 1.353 43.373 42.059 -0.066 0.000 1.135 119 L HN 0.564 nan 8.230 nan 0.000 0.445 120 K N 4.789 125.059 120.400 -0.217 0.000 2.299 120 K HA 0.184 4.505 4.320 0.001 0.000 0.268 120 K C 0.363 176.906 176.600 -0.095 0.000 1.075 120 K CA -0.609 55.577 56.287 -0.169 0.000 0.936 120 K CB 1.227 33.454 32.500 -0.455 0.000 1.228 120 K HN 0.576 nan 8.250 nan 0.000 0.454 121 E N 2.652 122.835 120.200 -0.028 0.000 2.147 121 E HA -0.237 4.113 4.350 0.001 0.000 0.199 121 E C 1.234 177.817 176.600 -0.027 0.000 1.005 121 E CA 1.804 58.189 56.400 -0.025 0.000 0.810 121 E CB 0.294 29.992 29.700 -0.004 0.000 0.736 121 E HN 0.835 nan 8.360 nan 0.000 0.460 122 E N 0.262 120.451 120.200 -0.018 0.000 2.204 122 E HA -0.173 4.177 4.350 0.001 0.000 0.194 122 E C 0.850 177.433 176.600 -0.029 0.000 0.989 122 E CA 0.990 57.382 56.400 -0.013 0.000 0.824 122 E CB -0.000 29.703 29.700 0.005 0.000 0.756 122 E HN 0.218 nan 8.360 nan 0.000 0.477 123 D N -0.411 119.955 120.400 -0.055 0.000 2.479 123 D HA 0.141 4.782 4.640 0.001 0.000 0.221 123 D C 1.059 177.315 176.300 -0.072 0.000 1.104 123 D CA 0.881 54.844 54.000 -0.061 0.000 0.849 123 D CB 1.153 41.908 40.800 -0.075 0.000 1.072 123 D HN 0.354 nan 8.370 nan 0.000 0.502 124 G N 1.384 110.134 108.800 -0.084 0.000 2.141 124 G HA2 -0.229 3.731 3.960 0.001 0.000 0.242 124 G HA3 -0.229 3.731 3.960 0.001 0.000 0.242 124 G C 0.434 175.270 174.900 -0.106 0.000 0.982 124 G CA 0.651 45.702 45.100 -0.082 0.000 0.662 124 G HN 0.431 nan 8.290 nan 0.000 0.527 125 V N -3.024 116.804 119.914 -0.144 0.000 3.113 125 V HA 0.999 5.119 4.120 0.001 0.000 0.316 125 V C 0.359 176.318 176.094 -0.224 0.000 1.125 125 V CA -0.681 61.521 62.300 -0.162 0.000 1.026 125 V CB 1.777 33.516 31.823 -0.141 0.000 1.080 125 V HN 1.743 nan 8.190 nan 0.000 0.444 126 A N 1.010 123.718 122.820 -0.187 0.000 2.310 126 A HA 0.747 5.067 4.320 0.001 0.000 0.299 126 A C -0.546 176.964 177.584 -0.123 0.000 1.147 126 A CA -0.543 51.387 52.037 -0.178 0.000 0.818 126 A CB 0.122 19.037 19.000 -0.142 0.000 1.096 126 A HN 0.851 nan 8.150 nan 0.000 0.495 127 Y N 0.492 120.799 120.300 0.012 0.000 2.279 127 Y HA 0.141 4.692 4.550 0.001 0.000 0.350 127 Y C 1.389 177.368 175.900 0.133 0.000 1.288 127 Y CA 0.280 58.420 58.100 0.067 0.000 1.547 127 Y CB 0.558 39.049 38.460 0.052 0.000 1.381 127 Y HN 0.583 nan 8.280 nan 0.000 0.630 128 R N 1.329 122.047 120.500 0.363 0.000 3.710 128 R HA 0.142 4.482 4.340 0.001 0.000 0.201 128 R C -0.070 176.395 176.300 0.276 0.000 1.641 128 R CA -0.278 56.012 56.100 0.316 0.000 1.390 128 R CB -0.642 29.815 30.300 0.262 0.000 1.341 128 R HN 0.685 nan 8.270 nan 0.000 0.728 129 G N 1.358 110.368 108.800 0.350 0.000 2.400 129 G HA2 0.478 4.438 3.960 0.001 0.000 0.301 129 G HA3 0.478 4.438 3.960 0.001 0.000 0.301 129 G C -1.038 174.034 174.900 0.287 0.000 1.154 129 G CA -0.479 44.785 45.100 0.272 0.000 0.852 129 G HN 0.387 nan 8.290 nan 0.000 0.511 130 L N 0.898 122.028 121.223 -0.154 0.000 2.455 130 L HA 0.817 5.158 4.340 0.001 0.000 0.264 130 L C -1.751 174.871 176.870 -0.414 0.000 0.968 130 L CA -0.903 53.913 54.840 -0.040 0.000 0.827 130 L CB 1.782 43.871 42.059 0.050 0.000 1.317 130 L HN 0.440 nan 8.230 nan 0.000 0.407 131 F N 4.668 124.688 119.950 0.116 0.000 2.565 131 F HA 0.566 5.094 4.527 0.001 0.000 0.313 131 F C -0.314 175.541 175.800 0.092 0.000 1.091 131 F CA -0.577 57.500 58.000 0.129 0.000 0.915 131 F CB 2.109 41.215 39.000 0.175 0.000 1.208 131 F HN 0.157 nan 8.300 nan 0.000 0.453 132 I N 5.000 125.720 120.570 0.249 0.000 2.354 132 I HA 0.335 4.505 4.170 0.001 0.000 0.286 132 I C -0.927 175.292 176.117 0.170 0.000 1.007 132 I CA -0.629 60.790 61.300 0.198 0.000 1.167 132 I CB 0.904 38.993 38.000 0.149 0.000 1.320 132 I HN 0.280 nan 8.210 nan 0.000 0.458 133 I N 5.394 126.061 120.570 0.161 0.000 2.392 133 I HA 0.248 4.419 4.170 0.001 0.000 0.295 133 I C 0.177 176.260 176.117 -0.057 0.000 0.985 133 I CA -0.740 60.593 61.300 0.055 0.000 1.221 133 I CB 1.062 39.085 38.000 0.039 0.000 1.366 133 I HN 0.534 nan 8.210 nan 0.000 0.467 134 D N 6.909 127.099 120.400 -0.350 0.000 2.466 134 D HA 0.368 5.009 4.640 0.001 0.000 0.262 134 D C -2.313 173.554 176.300 -0.721 0.000 1.177 134 D CA -1.982 51.393 54.000 -1.042 0.000 1.035 134 D CB 0.275 40.273 40.800 -1.337 0.000 1.105 134 D HN 0.137 nan 8.370 nan 0.000 0.551 135 P HA -0.109 nan 4.420 nan 0.000 0.221 135 P C 0.430 177.575 177.300 -0.257 0.000 1.145 135 P CA 1.494 64.328 63.100 -0.443 0.000 0.795 135 P CB 0.066 31.534 31.700 -0.387 0.000 0.775 136 K N -0.418 119.825 120.400 -0.261 0.000 2.417 136 K HA 0.108 4.429 4.320 0.001 0.000 0.196 136 K C 0.208 176.734 176.600 -0.123 0.000 1.023 136 K CA 0.063 56.260 56.287 -0.150 0.000 1.122 136 K CB 0.022 32.452 32.500 -0.117 0.000 0.850 136 K HN 0.106 nan 8.250 nan 0.000 0.521 137 Q N 0.310 120.021 119.800 -0.148 0.000 2.504 137 Q HA -0.139 4.201 4.340 0.001 0.000 0.274 137 Q C -0.932 175.027 176.000 -0.069 0.000 1.103 137 Q CA 0.468 56.213 55.803 -0.096 0.000 0.962 137 Q CB -1.920 26.775 28.738 -0.072 0.000 1.322 137 Q HN 0.391 nan 8.270 nan 0.000 0.500 138 N N 0.973 119.617 118.700 -0.093 0.000 2.443 138 N HA 0.419 5.159 4.740 0.001 0.000 0.295 138 N C -0.299 175.193 175.510 -0.030 0.000 1.076 138 N CA -0.752 52.272 53.050 -0.043 0.000 0.919 138 N CB 1.253 39.716 38.487 -0.040 0.000 1.176 138 N HN 0.101 nan 8.380 nan 0.000 0.487 139 L N 2.358 123.599 121.223 0.030 0.000 2.410 139 L HA 0.152 4.493 4.340 0.001 0.000 0.273 139 L C 1.134 178.018 176.870 0.022 0.000 1.144 139 L CA 0.686 55.572 54.840 0.076 0.000 0.863 139 L CB 0.126 42.264 42.059 0.131 0.000 1.140 139 L HN 0.499 nan 8.230 nan 0.000 0.463 140 R N 2.837 123.321 120.500 -0.027 0.000 2.521 140 R HA 0.282 4.623 4.340 0.001 0.000 0.289 140 R C -0.311 175.931 176.300 -0.096 0.000 0.936 140 R CA -0.209 55.803 56.100 -0.148 0.000 1.089 140 R CB 0.976 31.012 30.300 -0.441 0.000 1.348 140 R HN 0.579 nan 8.270 nan 0.000 0.536 141 Q N 0.961 120.775 119.800 0.022 0.000 2.295 141 Q HA 0.438 4.779 4.340 0.001 0.000 0.268 141 Q C -1.683 174.381 176.000 0.105 0.000 1.010 141 Q CA -0.362 55.508 55.803 0.112 0.000 0.856 141 Q CB 2.552 31.386 28.738 0.160 0.000 1.349 141 Q HN 0.099 nan 8.270 nan 0.000 0.412 142 I N 1.912 122.516 120.570 0.057 0.000 2.509 142 I HA 0.508 4.678 4.170 0.001 0.000 0.293 142 I C -0.526 175.501 176.117 -0.150 0.000 1.020 142 I CA -0.516 60.725 61.300 -0.098 0.000 1.088 142 I CB 2.470 40.496 38.000 0.043 0.000 1.267 142 I HN 0.420 nan 8.210 nan 0.000 0.430 143 T N 5.104 119.465 114.554 -0.322 0.000 3.011 143 T HA 0.501 4.851 4.350 0.001 0.000 0.303 143 T C -0.752 173.843 174.700 -0.175 0.000 0.997 143 T CA -0.506 61.495 62.100 -0.165 0.000 1.007 143 T CB 1.793 70.608 68.868 -0.088 0.000 1.017 143 T HN 0.187 nan 8.240 nan 0.000 0.443 144 V N 4.034 123.899 119.914 -0.081 0.000 2.482 144 V HA 0.465 4.585 4.120 0.001 0.000 0.295 144 V C -0.237 175.849 176.094 -0.014 0.000 1.026 144 V CA -0.987 61.296 62.300 -0.029 0.000 0.856 144 V CB 1.621 33.429 31.823 -0.025 0.000 1.001 144 V HN 0.832 nan 8.190 nan 0.000 0.424 145 N N 2.376 121.102 118.700 0.043 0.000 2.456 145 N HA 0.322 5.063 4.740 0.001 0.000 0.296 145 N C -0.882 174.669 175.510 0.068 0.000 1.102 145 N CA -0.811 52.267 53.050 0.046 0.000 0.924 145 N CB 1.778 40.315 38.487 0.084 0.000 1.186 145 N HN 0.700 nan 8.380 nan 0.000 0.492 146 D N 1.155 121.575 120.400 0.033 0.000 2.362 146 D HA 0.010 4.651 4.640 0.001 0.000 0.238 146 D C 1.441 177.865 176.300 0.207 0.000 1.212 146 D CA -0.017 54.044 54.000 0.102 0.000 0.902 146 D CB 0.905 41.742 40.800 0.061 0.000 1.180 146 D HN 0.375 nan 8.370 nan 0.000 0.445 147 L N 2.121 123.517 121.223 0.288 0.000 2.043 147 L HA -0.134 4.207 4.340 0.001 0.000 0.212 147 L C -0.574 176.403 176.870 0.178 0.000 1.075 147 L CA 0.995 55.973 54.840 0.231 0.000 0.752 147 L CB -1.672 40.505 42.059 0.197 0.000 0.891 147 L HN 0.457 nan 8.230 nan 0.000 0.432 148 P HA -0.040 nan 4.420 nan 0.000 0.226 148 P C 0.158 177.523 177.300 0.108 0.000 1.153 148 P CA 0.906 64.079 63.100 0.122 0.000 0.777 148 P CB 0.118 31.875 31.700 0.095 0.000 0.794 149 V N -0.038 119.939 119.914 0.105 0.000 2.448 149 V HA 0.587 4.707 4.120 0.001 0.000 0.295 149 V C 0.886 177.036 176.094 0.094 0.000 1.025 149 V CA -0.855 61.496 62.300 0.085 0.000 0.859 149 V CB 1.331 33.193 31.823 0.065 0.000 0.988 149 V HN 0.002 nan 8.190 nan 0.000 0.431 150 G N 3.920 112.769 108.800 0.081 0.000 2.537 150 G HA2 0.510 4.471 3.960 0.001 0.000 0.273 150 G HA3 0.510 4.471 3.960 0.001 0.000 0.273 150 G C -0.144 174.790 174.900 0.057 0.000 1.189 150 G CA -0.533 44.615 45.100 0.080 0.000 0.881 150 G HN 0.661 nan 8.290 nan 0.000 0.535 151 R N -0.584 119.950 120.500 0.057 0.000 2.531 151 R HA 0.305 4.645 4.340 0.001 0.000 0.260 151 R C -0.590 175.702 176.300 -0.013 0.000 1.144 151 R CA -0.543 55.581 56.100 0.039 0.000 1.171 151 R CB 0.828 31.172 30.300 0.074 0.000 1.199 151 R HN 0.505 nan 8.270 nan 0.000 0.594 152 D N 0.424 120.811 120.400 -0.022 0.000 2.440 152 D HA 0.097 4.738 4.640 0.001 0.000 0.239 152 D C 0.749 176.984 176.300 -0.108 0.000 1.084 152 D CA -0.240 53.723 54.000 -0.063 0.000 0.843 152 D CB 1.842 42.623 40.800 -0.030 0.000 1.097 152 D HN 0.154 nan 8.370 nan 0.000 0.531 153 V N 3.869 123.640 119.914 -0.237 0.000 2.392 153 V HA -0.225 3.895 4.120 0.001 0.000 0.249 153 V C 1.846 177.873 176.094 -0.111 0.000 1.059 153 V CA 1.568 63.661 62.300 -0.346 0.000 1.051 153 V CB -0.219 31.295 31.823 -0.516 0.000 0.658 153 V HN 0.621 nan 8.190 nan 0.000 0.455 154 D N -0.383 119.957 120.400 -0.101 0.000 2.144 154 D HA -0.195 4.446 4.640 0.001 0.000 0.199 154 D C 2.175 178.457 176.300 -0.031 0.000 0.984 154 D CA 1.440 55.394 54.000 -0.077 0.000 0.834 154 D CB -0.015 40.736 40.800 -0.082 0.000 0.955 154 D HN 0.479 nan 8.370 nan 0.000 0.465 155 E N 1.266 121.463 120.200 -0.004 0.000 2.106 155 E HA -0.079 4.272 4.350 0.001 0.000 0.192 155 E C 1.891 178.546 176.600 0.091 0.000 0.984 155 E CA 1.198 57.618 56.400 0.033 0.000 0.806 155 E CB -0.247 29.473 29.700 0.033 0.000 0.750 155 E HN 0.157 nan 8.360 nan 0.000 0.458 156 A N 0.642 123.548 122.820 0.143 0.000 1.930 156 A HA -0.104 4.216 4.320 0.001 0.000 0.217 156 A C 2.334 180.081 177.584 0.272 0.000 1.175 156 A CA 1.197 53.396 52.037 0.269 0.000 0.627 156 A CB -0.696 18.560 19.000 0.427 0.000 0.815 156 A HN 0.382 nan 8.150 nan 0.000 0.443 157 L N -1.024 120.280 121.223 0.136 0.000 2.017 157 L HA -0.184 4.157 4.340 0.001 0.000 0.208 157 L C 2.837 179.685 176.870 -0.038 0.000 1.073 157 L CA 1.825 56.586 54.840 -0.132 0.000 0.745 157 L CB -0.403 41.462 42.059 -0.324 0.000 0.894 157 L HN 0.505 nan 8.230 nan 0.000 0.432 158 R N 0.019 120.522 120.500 0.004 0.000 2.096 158 R HA -0.222 4.118 4.340 0.001 0.000 0.240 158 R C 2.326 178.693 176.300 0.110 0.000 1.139 158 R CA 1.662 57.794 56.100 0.054 0.000 0.952 158 R CB -0.306 30.019 30.300 0.042 0.000 0.854 158 R HN 0.339 nan 8.270 nan 0.000 0.436 159 L N 0.015 121.312 121.223 0.124 0.000 1.989 159 L HA -0.204 4.136 4.340 0.001 0.000 0.211 159 L C 2.509 179.510 176.870 0.219 0.000 1.071 159 L CA 1.286 56.234 54.840 0.179 0.000 0.749 159 L CB -0.491 41.719 42.059 0.252 0.000 0.890 159 L HN 0.116 nan 8.230 nan 0.000 0.431 160 V N -0.107 119.901 119.914 0.156 0.000 2.332 160 V HA -0.308 3.813 4.120 0.001 0.000 0.248 160 V C 2.483 178.486 176.094 -0.152 0.000 1.055 160 V CA 1.817 64.112 62.300 -0.008 0.000 1.038 160 V CB -0.586 31.247 31.823 0.016 0.000 0.651 160 V HN 0.425 nan 8.190 nan 0.000 0.450 161 K N 0.196 120.567 120.400 -0.048 0.000 2.057 161 K HA -0.125 4.196 4.320 0.001 0.000 0.207 161 K C 2.342 178.919 176.600 -0.039 0.000 1.049 161 K CA 1.451 57.739 56.287 0.001 0.000 0.931 161 K CB -0.443 32.135 32.500 0.131 0.000 0.714 161 K HN 0.476 nan 8.250 nan 0.000 0.440 162 A N 0.897 123.649 122.820 -0.112 0.000 1.908 162 A HA -0.153 4.167 4.320 0.001 0.000 0.218 162 A C 1.972 179.294 177.584 -0.436 0.000 1.181 162 A CA 1.332 53.046 52.037 -0.537 0.000 0.627 162 A CB -0.764 17.943 19.000 -0.488 0.000 0.818 162 A HN 0.215 nan 8.150 nan 0.000 0.445 163 F N -0.239 119.573 119.950 -0.229 0.000 2.186 163 F HA -0.164 4.363 4.527 0.001 0.000 0.299 163 F C 2.754 178.452 175.800 -0.170 0.000 1.090 163 F CA 1.712 59.609 58.000 -0.170 0.000 1.307 163 F CB -0.250 38.644 39.000 -0.176 0.000 1.019 163 F HN 0.261 nan 8.300 nan 0.000 0.489 164 Q N -0.874 118.818 119.800 -0.180 0.000 2.170 164 Q HA -0.219 4.121 4.340 0.001 0.000 0.203 164 Q C 2.065 178.101 176.000 0.061 0.000 0.976 164 Q CA 1.564 57.321 55.803 -0.076 0.000 0.858 164 Q CB -0.318 28.317 28.738 -0.172 0.000 0.907 164 Q HN 0.464 nan 8.270 nan 0.000 0.433 165 F N -0.248 119.594 119.950 -0.181 0.000 2.163 165 F HA -0.168 4.359 4.527 0.001 0.000 0.297 165 F C 1.896 177.593 175.800 -0.171 0.000 1.094 165 F CA 0.838 58.693 58.000 -0.241 0.000 1.290 165 F CB 0.092 38.787 39.000 -0.508 0.000 1.017 165 F HN -0.186 nan 8.300 nan 0.000 0.483 166 V N -0.165 119.749 119.914 -0.001 0.000 2.453 166 V HA -0.249 3.871 4.120 0.001 0.000 0.247 166 V C 1.981 178.109 176.094 0.056 0.000 1.048 166 V CA 2.018 64.315 62.300 -0.005 0.000 1.049 166 V CB -0.499 31.303 31.823 -0.035 0.000 0.672 166 V HN 0.222 nan 8.190 nan 0.000 0.457 167 E N -0.387 119.899 120.200 0.144 0.000 2.516 167 E HA -0.128 4.223 4.350 0.001 0.000 0.199 167 E C 2.079 178.747 176.600 0.113 0.000 1.069 167 E CA 0.582 57.087 56.400 0.174 0.000 0.876 167 E CB 0.038 29.923 29.700 0.309 0.000 0.843 167 E HN 0.459 nan 8.360 nan 0.000 0.530 168 K N -1.317 119.136 120.400 0.088 0.000 2.365 168 K HA 0.012 4.332 4.320 0.001 0.000 0.195 168 K C 0.547 177.122 176.600 -0.042 0.000 1.079 168 K CA 0.485 56.814 56.287 0.069 0.000 0.979 168 K CB 0.348 32.933 32.500 0.141 0.000 0.929 168 K HN 0.182 nan 8.250 nan 0.000 0.523 169 H N -1.587 117.333 119.070 -0.250 0.000 2.986 169 H HA 0.269 4.826 4.556 0.001 0.000 0.267 169 H C 0.834 176.084 175.328 -0.130 0.000 1.072 169 H CA 0.505 56.410 56.048 -0.239 0.000 1.202 169 H CB 1.468 30.972 29.762 -0.430 0.000 1.535 169 H HN 0.396 nan 8.280 nan 0.000 0.522 170 G N 0.618 109.432 108.800 0.024 0.000 2.189 170 G HA2 -0.331 3.630 3.960 0.001 0.000 0.267 170 G HA3 -0.331 3.630 3.960 0.001 0.000 0.267 170 G C 0.246 175.159 174.900 0.021 0.000 0.975 170 G CA 0.493 45.604 45.100 0.018 0.000 0.644 170 G HN 0.460 nan 8.290 nan 0.000 0.537 171 E N -0.637 119.582 120.200 0.032 0.000 2.283 171 E HA 0.559 4.909 4.350 0.001 0.000 0.271 171 E C -0.118 176.478 176.600 -0.006 0.000 1.031 171 E CA -0.716 55.704 56.400 0.034 0.000 0.868 171 E CB 2.081 31.843 29.700 0.103 0.000 1.094 171 E HN 0.049 nan 8.360 nan 0.000 0.401 172 V N 1.995 121.875 119.914 -0.056 0.000 2.539 172 V HA 0.123 4.244 4.120 0.001 0.000 0.292 172 V C -0.394 175.561 176.094 -0.231 0.000 1.045 172 V CA -0.625 61.595 62.300 -0.132 0.000 0.945 172 V CB 1.525 33.277 31.823 -0.117 0.000 0.993 172 V HN 0.841 nan 8.190 nan 0.000 0.464 173 C N 7.160 126.249 119.300 -0.351 0.000 2.303 173 C HA 0.447 4.908 4.460 0.001 0.000 0.341 173 C C -1.537 173.301 174.990 -0.253 0.000 1.244 173 C CA -1.060 57.660 59.018 -0.496 0.000 1.765 173 C CB 0.006 27.225 27.740 -0.868 0.000 2.379 173 C HN 0.739 nan 8.230 nan 0.000 0.530 174 P HA 0.248 nan 4.420 nan 0.000 0.280 174 P C -0.349 176.961 177.300 0.016 0.000 1.278 174 P CA -0.195 62.852 63.100 -0.089 0.000 0.787 174 P CB 0.423 32.087 31.700 -0.060 0.000 1.163 175 A N 1.068 123.907 122.820 0.030 0.000 2.425 175 A HA 0.221 4.542 4.320 0.001 0.000 0.249 175 A C 0.656 178.281 177.584 0.069 0.000 1.084 175 A CA -0.009 52.054 52.037 0.044 0.000 0.781 175 A CB -0.875 18.149 19.000 0.041 0.000 1.019 175 A HN 0.695 nan 8.150 nan 0.000 0.490 176 N N -1.060 117.675 118.700 0.058 0.000 2.863 176 N HA -0.184 4.556 4.740 0.001 0.000 0.245 176 N C -0.314 175.218 175.510 0.037 0.000 1.001 176 N CA 1.485 54.555 53.050 0.035 0.000 0.901 176 N CB -2.024 36.468 38.487 0.008 0.000 1.124 176 N HN 0.865 nan 8.380 nan 0.000 0.582 177 W N 2.933 124.170 121.300 -0.105 0.000 2.493 177 W HA 0.008 4.668 4.660 0.000 0.000 0.337 177 W C 0.411 176.833 176.519 -0.162 0.000 1.234 177 W CA 0.818 58.073 57.345 -0.150 0.000 1.286 177 W CB 0.401 29.737 29.460 -0.206 0.000 1.188 177 W HN -0.052 nan 8.180 nan 0.000 0.564 178 K N 7.143 126.876 120.400 -1.112 0.000 2.435 178 K HA 0.369 4.689 4.320 0.001 0.000 0.251 178 K C -2.466 173.001 176.600 -1.888 0.000 0.954 178 K CA -2.080 53.523 56.287 -1.140 0.000 0.820 178 K CB 1.524 33.688 32.500 -0.561 0.000 1.292 178 K HN 0.081 nan 8.250 nan 0.000 0.436 179 P HA -0.101 nan 4.420 nan 0.000 0.261 179 P C 0.638 177.558 177.300 -0.632 0.000 1.173 179 P CA 1.259 63.769 63.100 -0.982 0.000 0.760 179 P CB 0.260 31.720 31.700 -0.401 0.000 0.783 180 G N 1.945 110.484 108.800 -0.436 0.000 2.232 180 G HA2 -0.175 3.786 3.960 0.001 0.000 0.226 180 G HA3 -0.175 3.786 3.960 0.001 0.000 0.226 180 G C 0.027 174.779 174.900 -0.247 0.000 0.996 180 G CA -0.290 44.664 45.100 -0.244 0.000 0.626 180 G HN 0.490 nan 8.290 nan 0.000 0.509 181 D N 1.002 121.139 120.400 -0.437 0.000 2.358 181 D HA 0.426 5.066 4.640 0.001 0.000 0.244 181 D C 0.729 177.011 176.300 -0.029 0.000 1.163 181 D CA 0.000 53.834 54.000 -0.277 0.000 0.945 181 D CB 0.491 41.043 40.800 -0.413 0.000 1.152 181 D HN 0.281 nan 8.370 nan 0.000 0.451 182 K N 0.698 121.131 120.400 0.056 0.000 2.349 182 K HA 0.220 4.541 4.320 0.001 0.000 0.288 182 K C 0.213 176.994 176.600 0.301 0.000 1.058 182 K CA -0.147 56.233 56.287 0.156 0.000 0.953 182 K CB 0.436 32.982 32.500 0.075 0.000 0.997 182 K HN 0.451 nan 8.250 nan 0.000 0.477 183 T N 0.171 114.866 114.554 0.236 0.000 2.923 183 T HA 0.653 5.004 4.350 0.001 0.000 0.281 183 T C 0.116 174.872 174.700 0.093 0.000 0.995 183 T CA -1.081 61.094 62.100 0.126 0.000 0.985 183 T CB 1.292 70.232 68.868 0.119 0.000 1.114 183 T HN 0.670 nan 8.240 nan 0.000 0.548 184 M N -0.772 118.788 119.600 -0.067 0.000 2.719 184 M HA 0.653 5.133 4.480 0.001 0.000 0.291 184 M C -1.611 174.656 176.300 -0.055 0.000 1.264 184 M CA -1.121 54.131 55.300 -0.081 0.000 0.811 184 M CB 2.174 34.599 32.600 -0.292 0.000 1.756 184 M HN 0.344 nan 8.290 nan 0.000 0.464 185 K N 1.163 121.544 120.400 -0.031 0.000 2.156 185 K HA 0.430 4.750 4.320 0.001 0.000 0.271 185 K C -2.302 174.290 176.600 -0.013 0.000 0.995 185 K CA -1.614 54.668 56.287 -0.009 0.000 0.890 185 K CB 1.443 33.953 32.500 0.016 0.000 1.073 185 K HN 0.391 nan 8.250 nan 0.000 0.454 186 P HA -0.057 nan 4.420 nan 0.000 0.277 186 P C -0.992 176.321 177.300 0.022 0.000 1.617 186 P CA 0.525 63.627 63.100 0.003 0.000 0.829 186 P CB -0.189 31.512 31.700 0.001 0.000 1.774 187 D N -0.869 119.551 120.400 0.032 0.000 2.738 187 D HA 0.203 4.844 4.640 0.001 0.000 0.237 187 D C -2.280 174.058 176.300 0.063 0.000 1.123 187 D CA -2.380 51.644 54.000 0.041 0.000 0.856 187 D CB 2.847 43.666 40.800 0.033 0.000 1.552 187 D HN -0.252 nan 8.370 nan 0.000 0.480 188 P HA -0.161 nan 4.420 nan 0.000 0.212 188 P C 0.913 178.270 177.300 0.095 0.000 1.178 188 P CA 1.565 64.714 63.100 0.081 0.000 0.915 188 P CB 0.423 32.156 31.700 0.055 0.000 0.788 189 E N -0.220 120.022 120.200 0.070 0.000 2.000 189 E HA -0.205 4.145 4.350 0.001 0.000 0.199 189 E C 1.960 178.607 176.600 0.078 0.000 1.011 189 E CA 1.249 57.691 56.400 0.070 0.000 0.836 189 E CB -0.538 29.192 29.700 0.049 0.000 0.778 189 E HN 0.103 nan 8.360 nan 0.000 0.462 190 K N 0.675 121.111 120.400 0.060 0.000 2.589 190 K HA -0.128 4.193 4.320 0.001 0.000 0.195 190 K C 1.474 178.106 176.600 0.054 0.000 1.042 190 K CA 1.194 57.512 56.287 0.052 0.000 0.940 190 K CB -0.006 32.517 32.500 0.039 0.000 0.776 190 K HN 0.146 nan 8.250 nan 0.000 0.487 191 S N -1.185 114.564 115.700 0.082 0.000 2.524 191 S HA 0.122 4.593 4.470 0.001 0.000 0.215 191 S C 1.242 175.916 174.600 0.123 0.000 0.986 191 S CA -0.391 57.848 58.200 0.066 0.000 0.911 191 S CB 0.276 63.553 63.200 0.130 0.000 0.805 191 S HN 0.088 nan 8.310 nan 0.000 0.501 192 K N 2.154 122.666 120.400 0.186 0.000 2.280 192 K HA -0.037 4.283 4.320 0.001 0.000 0.202 192 K C 1.599 178.293 176.600 0.157 0.000 1.047 192 K CA 1.251 57.683 56.287 0.243 0.000 0.942 192 K CB -0.320 32.277 32.500 0.162 0.000 0.739 192 K HN 0.744 nan 8.250 nan 0.000 0.457 193 E N -0.818 119.430 120.200 0.081 0.000 2.274 193 E HA -0.177 4.173 4.350 0.001 0.000 0.194 193 E C 1.730 178.327 176.600 -0.006 0.000 0.996 193 E CA 0.675 57.098 56.400 0.038 0.000 0.840 193 E CB -0.255 29.464 29.700 0.032 0.000 0.772 193 E HN 0.389 nan 8.360 nan 0.000 0.491 194 Y N 0.235 120.414 120.300 -0.201 0.000 2.314 194 Y HA -0.063 4.487 4.550 0.001 0.000 0.294 194 Y C 1.420 177.143 175.900 -0.295 0.000 1.119 194 Y CA 0.903 58.808 58.100 -0.325 0.000 1.179 194 Y CB 0.101 38.236 38.460 -0.541 0.000 1.025 194 Y HN -0.127 nan 8.280 nan 0.000 0.541 195 F N 0.492 120.549 119.950 0.178 0.000 2.661 195 F HA 0.168 4.696 4.527 0.001 0.000 0.298 195 F C 1.936 177.727 175.800 -0.014 0.000 1.137 195 F CA 0.612 58.673 58.000 0.101 0.000 1.454 195 F CB -0.815 38.267 39.000 0.137 0.000 1.103 195 F HN 0.051 nan 8.300 nan 0.000 0.577 196 G N 0.650 109.494 108.800 0.075 0.000 3.008 196 G HA2 0.447 4.408 3.960 0.001 0.000 0.272 196 G HA3 0.447 4.408 3.960 0.001 0.000 0.272 196 G C 0.059 174.920 174.900 -0.064 0.000 0.764 196 G CA 0.580 45.691 45.100 0.017 0.000 2.029 196 G HN 0.563 nan 8.290 nan 0.000 0.587 197 A N 0.000 122.783 122.820 -0.062 0.000 2.254 197 A HA 0.000 4.320 4.320 0.001 0.000 0.244 197 A CA 0.000 51.970 52.037 -0.111 0.000 0.836 197 A CB 0.000 18.921 19.000 -0.132 0.000 0.831 197 A HN 0.000 nan 8.150 nan 0.000 0.486