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 3gb4_1_C DATA FIRST_RESID 2 DATA SEQUENCE ATFVRNAWYV AALPEELSEK PLGRTILDTP LALYRQPDGV VAALLDICPH DATA SEQUENCE RFAPLSDGIL VNGHLQCPYH GLEFDGGGQC VHNPHGNGAR PASLNVRSFP DATA SEQUENCE VVERDALIWI WPGDPALADP GAIPDFGCRV DPAYRTVGGY GHVDCNYKLL DATA SEQUENCE VDNLMDLGHA QYVHRANAQT DAFDRLEREV IVGDGEIQAL MKIPGGTPSV DATA SEQUENCE LMAKFLRGAN TPVDAWNDIR WNKVSAMLNF IAVAPEGTPK EQSIHSRGTH DATA SEQUENCE ILTPETEASC HYFFGSSRNF GIDDPEMDGV LRSWQAQALV KEDKVVVEAI DATA SEQUENCE ERRRAYVEAN GIRPAMLSCD EAAVRVSREI EKLEQLEAAR L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.324 177.584 -0.433 0.000 1.274 2 A CA 0.000 51.832 52.037 -0.341 0.000 0.836 2 A CB 0.000 18.892 19.000 -0.181 0.000 0.831 3 T N -0.095 114.133 114.554 -0.544 0.000 2.910 3 T HA 0.735 5.090 4.350 0.008 0.000 0.323 3 T C -0.630 173.844 174.700 -0.376 0.000 1.091 3 T CA -0.246 61.658 62.100 -0.327 0.000 0.960 3 T CB -0.489 68.283 68.868 -0.159 0.000 1.024 3 T HN 0.218 nan 8.240 nan 0.000 0.509 4 F N 0.777 120.757 119.950 0.051 0.000 2.593 4 F HA 0.594 5.126 4.527 0.008 0.000 0.320 4 F C -0.096 175.737 175.800 0.054 0.000 1.060 4 F CA -1.675 56.352 58.000 0.045 0.000 0.940 4 F CB 2.072 41.035 39.000 -0.062 0.000 1.268 4 F HN 0.145 nan 8.300 nan 0.000 0.475 5 V N 3.103 123.204 119.914 0.312 0.000 2.284 5 V HA 0.236 4.361 4.120 0.008 0.000 0.260 5 V C 0.838 177.018 176.094 0.143 0.000 1.084 5 V CA -0.289 62.132 62.300 0.201 0.000 0.894 5 V CB 0.487 32.441 31.823 0.218 0.000 1.119 5 V HN 0.734 nan 8.190 nan 0.000 0.484 6 R N 2.040 122.567 120.500 0.046 0.000 2.148 6 R HA 0.030 4.375 4.340 0.008 0.000 0.223 6 R C 0.325 176.414 176.300 -0.351 0.000 1.088 6 R CA 0.544 56.593 56.100 -0.086 0.000 0.985 6 R CB 0.078 30.351 30.300 -0.045 0.000 0.880 6 R HN 0.550 nan 8.270 nan 0.000 0.451 7 N N 1.270 119.773 118.700 -0.328 0.000 3.124 7 N HA 0.250 4.994 4.740 0.008 0.000 0.284 7 N C -0.932 174.001 175.510 -0.962 0.000 1.209 7 N CA 0.204 52.871 53.050 -0.639 0.000 1.149 7 N CB 1.220 39.698 38.487 -0.015 0.000 1.434 7 N HN 0.198 nan 8.380 nan 0.000 0.529 8 A N 0.413 122.304 122.820 -1.547 0.000 2.586 8 A HA 0.501 4.825 4.320 0.008 0.000 0.291 8 A C -1.805 175.298 177.584 -0.801 0.000 1.062 8 A CA -0.905 50.565 52.037 -0.945 0.000 0.666 8 A CB 0.678 19.379 19.000 -0.499 0.000 1.281 8 A HN 0.336 nan 8.150 nan 0.000 0.421 9 W N 0.197 121.368 121.300 -0.216 0.000 2.315 9 W HA 0.642 5.307 4.660 0.009 0.000 0.316 9 W C -0.663 175.859 176.519 0.005 0.000 1.211 9 W CA 0.604 57.997 57.345 0.079 0.000 1.201 9 W CB 0.863 30.373 29.460 0.084 0.000 1.184 9 W HN 0.592 nan 8.180 nan 0.000 0.544 10 Y N 0.904 121.521 120.300 0.527 0.000 2.545 10 Y HA 0.489 5.044 4.550 0.008 0.000 0.348 10 Y C -0.102 175.847 175.900 0.082 0.000 1.002 10 Y CA -1.436 56.836 58.100 0.286 0.000 1.039 10 Y CB 1.245 39.731 38.460 0.043 0.000 1.271 10 Y HN -0.074 nan 8.280 nan 0.000 0.467 11 V N 2.523 122.314 119.914 -0.204 0.000 2.488 11 V HA 0.313 4.438 4.120 0.008 0.000 0.277 11 V C 0.509 176.292 176.094 -0.518 0.000 1.046 11 V CA 0.453 62.296 62.300 -0.761 0.000 0.986 11 V CB 0.912 31.955 31.823 -1.300 0.000 0.989 11 V HN 1.045 nan 8.190 nan 0.000 0.475 12 A N 4.043 126.588 122.820 -0.459 0.000 2.167 12 A HA 0.824 5.148 4.320 0.008 0.000 0.208 12 A C 0.797 178.211 177.584 -0.284 0.000 1.198 12 A CA 0.759 52.634 52.037 -0.270 0.000 0.863 12 A CB 0.280 19.174 19.000 -0.177 0.000 0.904 12 A HN 1.288 nan 8.150 nan 0.000 0.484 13 A N -1.377 121.146 122.820 -0.495 0.000 2.544 13 A HA 0.593 4.918 4.320 0.008 0.000 0.291 13 A C -1.542 175.815 177.584 -0.379 0.000 1.055 13 A CA -0.575 51.288 52.037 -0.290 0.000 0.651 13 A CB 0.040 18.930 19.000 -0.185 0.000 1.296 13 A HN 0.245 nan 8.150 nan 0.000 0.431 14 L N 0.728 121.851 121.223 -0.167 0.000 2.325 14 L HA 0.386 4.731 4.340 0.008 0.000 0.279 14 L C -1.633 175.153 176.870 -0.141 0.000 1.054 14 L CA -2.025 52.714 54.840 -0.168 0.000 0.804 14 L CB 1.741 43.759 42.059 -0.069 0.000 1.200 14 L HN 0.509 nan 8.230 nan 0.000 0.436 15 P HA -0.240 nan 4.420 nan 0.000 0.216 15 P C 1.172 178.427 177.300 -0.074 0.000 1.154 15 P CA 1.230 64.271 63.100 -0.099 0.000 0.865 15 P CB 0.072 31.721 31.700 -0.085 0.000 0.789 16 E N 0.446 120.606 120.200 -0.067 0.000 2.265 16 E HA -0.222 4.133 4.350 0.008 0.000 0.196 16 E C 1.361 177.929 176.600 -0.052 0.000 0.996 16 E CA 1.264 57.633 56.400 -0.052 0.000 0.832 16 E CB -0.912 28.760 29.700 -0.047 0.000 0.756 16 E HN 0.429 nan 8.360 nan 0.000 0.491 17 E N 0.643 120.802 120.200 -0.067 0.000 2.285 17 E HA 0.100 4.455 4.350 0.008 0.000 0.194 17 E C 0.612 177.176 176.600 -0.061 0.000 0.997 17 E CA 0.132 56.487 56.400 -0.074 0.000 0.845 17 E CB 0.157 29.792 29.700 -0.109 0.000 0.782 17 E HN 0.263 nan 8.360 nan 0.000 0.491 18 L N 0.943 122.134 121.223 -0.053 0.000 2.343 18 L HA 0.314 4.659 4.340 0.008 0.000 0.275 18 L C 0.403 177.268 176.870 -0.008 0.000 1.056 18 L CA -0.501 54.321 54.840 -0.030 0.000 0.804 18 L CB 1.388 43.422 42.059 -0.041 0.000 1.203 18 L HN 0.040 nan 8.230 nan 0.000 0.440 19 S N -0.087 115.627 115.700 0.023 0.000 2.815 19 S HA 0.203 4.678 4.470 0.008 0.000 0.296 19 S C 0.222 174.867 174.600 0.074 0.000 1.224 19 S CA -0.860 57.359 58.200 0.031 0.000 0.938 19 S CB 1.254 64.462 63.200 0.013 0.000 1.285 19 S HN 0.601 nan 8.310 nan 0.000 0.549 20 E N 0.464 120.698 120.200 0.058 0.000 2.418 20 E HA 0.025 4.380 4.350 0.008 0.000 0.197 20 E C 0.216 176.838 176.600 0.035 0.000 1.026 20 E CA 0.490 56.930 56.400 0.068 0.000 0.862 20 E CB 0.025 29.745 29.700 0.033 0.000 0.799 20 E HN 0.342 nan 8.360 nan 0.000 0.518 21 K N 2.172 122.587 120.400 0.026 0.000 2.267 21 K HA 0.174 4.499 4.320 0.008 0.000 0.282 21 K C -2.631 173.982 176.600 0.021 0.000 1.078 21 K CA -2.290 53.999 56.287 0.003 0.000 0.903 21 K CB 0.885 33.383 32.500 -0.003 0.000 1.111 21 K HN -0.263 nan 8.250 nan 0.000 0.475 22 P HA -0.117 nan 4.420 nan 0.000 0.265 22 P C -1.185 176.129 177.300 0.023 0.000 1.187 22 P CA -0.235 62.889 63.100 0.040 0.000 0.766 22 P CB 0.420 32.102 31.700 -0.030 0.000 0.820 23 L N 3.186 124.428 121.223 0.032 0.000 2.313 23 L HA 0.672 5.017 4.340 0.008 0.000 0.283 23 L C 0.070 176.927 176.870 -0.022 0.000 1.013 23 L CA -0.192 54.638 54.840 -0.018 0.000 0.816 23 L CB 0.978 43.008 42.059 -0.050 0.000 1.236 23 L HN 0.416 nan 8.230 nan 0.000 0.419 24 G N 4.382 113.161 108.800 -0.034 0.000 2.319 24 G HA2 0.606 4.571 3.960 0.008 0.000 0.308 24 G HA3 0.606 4.571 3.960 0.008 0.000 0.308 24 G C -0.864 174.004 174.900 -0.055 0.000 1.117 24 G CA -0.512 44.568 45.100 -0.033 0.000 0.903 24 G HN 0.767 nan 8.290 nan 0.000 0.436 25 R N 1.099 121.560 120.500 -0.066 0.000 2.626 25 R HA 0.532 4.877 4.340 0.008 0.000 0.274 25 R C -0.823 175.444 176.300 -0.055 0.000 1.031 25 R CA -0.482 55.573 56.100 -0.075 0.000 0.898 25 R CB 1.670 31.866 30.300 -0.174 0.000 1.222 25 R HN 0.448 nan 8.270 nan 0.000 0.455 26 T N 4.844 119.417 114.554 0.031 0.000 2.767 26 T HA 0.509 4.864 4.350 0.008 0.000 0.288 26 T C -0.518 174.210 174.700 0.047 0.000 0.963 26 T CA -0.349 61.759 62.100 0.014 0.000 1.019 26 T CB 0.566 69.452 68.868 0.030 0.000 0.923 26 T HN 0.232 nan 8.240 nan 0.000 0.468 27 I N 4.629 125.125 120.570 -0.123 0.000 2.447 27 I HA 0.301 4.476 4.170 0.008 0.000 0.287 27 I C 0.468 176.342 176.117 -0.405 0.000 1.023 27 I CA -0.881 60.282 61.300 -0.228 0.000 1.083 27 I CB 1.458 39.291 38.000 -0.280 0.000 1.245 27 I HN 0.719 nan 8.210 nan 0.000 0.434 28 L N 6.706 127.542 121.223 -0.644 0.000 3.660 28 L HA -0.258 4.086 4.340 0.008 0.000 0.440 28 L C 0.098 176.656 176.870 -0.521 0.000 1.262 28 L CA 0.394 54.584 54.840 -1.082 0.000 0.837 28 L CB -1.583 39.904 42.059 -0.954 0.000 1.689 28 L HN 0.767 nan 8.230 nan 0.000 0.890 29 D N -1.604 118.639 120.400 -0.262 0.000 3.077 29 D HA -0.143 4.502 4.640 0.008 0.000 0.217 29 D C 0.547 176.816 176.300 -0.051 0.000 1.162 29 D CA 1.827 55.804 54.000 -0.038 0.000 0.943 29 D CB -0.628 40.251 40.800 0.130 0.000 1.122 29 D HN 0.605 nan 8.370 nan 0.000 0.413 30 T N 1.681 116.163 114.554 -0.120 0.000 2.772 30 T HA 0.421 4.776 4.350 0.008 0.000 0.288 30 T C -2.393 172.234 174.700 -0.122 0.000 0.994 30 T CA -1.184 60.856 62.100 -0.100 0.000 0.951 30 T CB 2.694 71.479 68.868 -0.139 0.000 0.933 30 T HN -0.086 nan 8.240 nan 0.000 0.447 31 P HA 0.352 nan 4.420 nan 0.000 0.282 31 P C -0.902 176.352 177.300 -0.076 0.000 1.274 31 P CA -0.380 62.685 63.100 -0.058 0.000 0.770 31 P CB 0.812 32.498 31.700 -0.023 0.000 0.867 32 L N 2.667 123.828 121.223 -0.104 0.000 2.333 32 L HA 0.760 5.105 4.340 0.008 0.000 0.269 32 L C 0.370 177.221 176.870 -0.032 0.000 1.010 32 L CA -1.171 53.606 54.840 -0.105 0.000 0.818 32 L CB 2.099 44.030 42.059 -0.214 0.000 1.306 32 L HN 0.300 nan 8.230 nan 0.000 0.430 33 A N 3.580 126.417 122.820 0.030 0.000 2.267 33 A HA 0.749 5.074 4.320 0.008 0.000 0.315 33 A C -0.834 176.846 177.584 0.159 0.000 1.297 33 A CA -0.380 51.711 52.037 0.089 0.000 0.865 33 A CB 0.362 19.429 19.000 0.111 0.000 1.165 33 A HN 0.603 nan 8.150 nan 0.000 0.513 34 L N 3.603 124.898 121.223 0.119 0.000 2.322 34 L HA 0.772 5.116 4.340 0.008 0.000 0.281 34 L C -0.553 176.429 176.870 0.186 0.000 1.014 34 L CA -0.813 54.075 54.840 0.080 0.000 0.815 34 L CB 1.159 43.202 42.059 -0.027 0.000 1.247 34 L HN 0.844 nan 8.230 nan 0.000 0.421 35 Y N 0.694 120.990 120.300 -0.007 0.000 2.656 35 Y HA 0.597 5.152 4.550 0.008 0.000 0.334 35 Y C -1.186 174.715 175.900 0.002 0.000 1.179 35 Y CA -1.401 56.696 58.100 -0.005 0.000 1.050 35 Y CB 1.399 39.864 38.460 0.009 0.000 1.308 35 Y HN 0.471 nan 8.280 nan 0.000 0.456 36 R N 2.532 123.091 120.500 0.098 0.000 2.294 36 R HA 0.392 4.737 4.340 0.008 0.000 0.319 36 R C -0.874 175.495 176.300 0.114 0.000 0.984 36 R CA -0.417 55.691 56.100 0.014 0.000 0.861 36 R CB 1.166 31.474 30.300 0.013 0.000 1.104 36 R HN 0.941 nan 8.270 nan 0.000 0.451 37 Q N 4.629 124.460 119.800 0.051 0.000 2.471 37 Q HA 0.123 4.468 4.340 0.008 0.000 0.223 37 Q C -1.477 174.555 176.000 0.055 0.000 1.045 37 Q CA -1.707 54.163 55.803 0.111 0.000 0.956 37 Q CB 0.634 29.414 28.738 0.070 0.000 1.249 37 Q HN 0.497 nan 8.270 nan 0.000 0.549 38 P HA -0.212 nan 4.420 nan 0.000 0.218 38 P C 0.285 177.587 177.300 0.003 0.000 1.148 38 P CA 1.545 64.650 63.100 0.008 0.000 0.822 38 P CB 0.054 31.743 31.700 -0.017 0.000 0.784 39 D N -1.361 119.040 120.400 0.003 0.000 2.363 39 D HA 0.060 4.705 4.640 0.008 0.000 0.226 39 D C 1.496 177.795 176.300 -0.002 0.000 1.020 39 D CA 0.695 54.695 54.000 -0.000 0.000 0.892 39 D CB -0.960 39.842 40.800 0.002 0.000 0.900 39 D HN 0.296 nan 8.370 nan 0.000 0.531 40 G N -0.719 108.080 108.800 -0.001 0.000 2.176 40 G HA2 -0.260 3.704 3.960 0.008 0.000 0.253 40 G HA3 -0.260 3.704 3.960 0.008 0.000 0.253 40 G C 0.166 175.055 174.900 -0.018 0.000 0.979 40 G CA 0.181 45.276 45.100 -0.008 0.000 0.641 40 G HN 0.396 nan 8.290 nan 0.000 0.530 41 V N 1.559 121.460 119.914 -0.021 0.000 2.530 41 V HA 0.486 4.611 4.120 0.008 0.000 0.282 41 V C 1.197 177.246 176.094 -0.075 0.000 1.048 41 V CA -0.602 61.676 62.300 -0.036 0.000 0.997 41 V CB 1.697 33.506 31.823 -0.023 0.000 0.987 41 V HN 0.243 nan 8.190 nan 0.000 0.477 42 V N 4.416 124.278 119.914 -0.086 0.000 2.686 42 V HA 0.598 4.722 4.120 0.008 0.000 0.295 42 V C 0.594 176.569 176.094 -0.198 0.000 1.055 42 V CA 0.104 62.317 62.300 -0.146 0.000 1.050 42 V CB 1.246 33.010 31.823 -0.099 0.000 0.984 42 V HN 1.061 nan 8.190 nan 0.000 0.482 43 A N 3.940 126.518 122.820 -0.403 0.000 2.380 43 A HA 0.947 5.272 4.320 0.008 0.000 0.315 43 A C -0.339 177.074 177.584 -0.286 0.000 1.101 43 A CA -0.356 51.444 52.037 -0.394 0.000 0.771 43 A CB 1.840 20.442 19.000 -0.664 0.000 1.287 43 A HN 1.399 nan 8.150 nan 0.000 0.436 44 A N 2.051 124.843 122.820 -0.047 0.000 2.457 44 A HA 0.645 4.970 4.320 0.008 0.000 0.283 44 A C -0.915 176.806 177.584 0.228 0.000 1.166 44 A CA -0.246 51.834 52.037 0.072 0.000 0.740 44 A CB 0.217 19.272 19.000 0.091 0.000 1.181 44 A HN 0.754 nan 8.150 nan 0.000 0.446 45 L N 1.846 123.204 121.223 0.225 0.000 2.330 45 L HA 0.557 4.901 4.340 0.008 0.000 0.271 45 L C -0.177 176.844 176.870 0.252 0.000 1.013 45 L CA -1.260 53.730 54.840 0.249 0.000 0.816 45 L CB 1.654 43.812 42.059 0.164 0.000 1.287 45 L HN 0.662 nan 8.230 nan 0.000 0.435 46 L N 1.402 122.811 121.223 0.309 0.000 2.462 46 L HA 0.044 4.388 4.340 0.008 0.000 0.272 46 L C 0.454 177.379 176.870 0.092 0.000 1.166 46 L CA 0.408 55.410 54.840 0.269 0.000 0.880 46 L CB 0.110 42.309 42.059 0.234 0.000 1.142 46 L HN 0.490 nan 8.230 nan 0.000 0.473 47 D N 5.906 126.340 120.400 0.055 0.000 2.982 47 D HA 0.181 4.825 4.640 0.008 0.000 0.238 47 D C -0.643 175.677 176.300 0.034 0.000 1.168 47 D CA 0.424 54.440 54.000 0.028 0.000 0.947 47 D CB -0.654 40.154 40.800 0.013 0.000 1.147 47 D HN 0.456 nan 8.370 nan 0.000 0.450 48 I N 0.923 121.516 120.570 0.038 0.000 2.560 48 I HA 0.084 4.259 4.170 0.008 0.000 0.283 48 I C -0.244 175.943 176.117 0.117 0.000 1.115 48 I CA -0.956 60.397 61.300 0.087 0.000 1.066 48 I CB 1.609 39.635 38.000 0.043 0.000 1.221 48 I HN 0.004 nan 8.210 nan 0.000 0.450 49 C N 8.014 127.416 119.300 0.171 0.000 2.642 49 C HA 0.161 4.626 4.460 0.008 0.000 0.420 49 C C -0.807 174.362 174.990 0.299 0.000 1.349 49 C CA -0.774 58.354 59.018 0.183 0.000 1.821 49 C CB 0.526 28.431 27.740 0.275 0.000 2.637 49 C HN 0.611 nan 8.230 nan 0.000 0.605 50 P HA -0.124 nan 4.420 nan 0.000 0.220 50 P C 1.306 178.752 177.300 0.243 0.000 1.148 50 P CA 1.408 64.681 63.100 0.288 0.000 0.803 50 P CB -0.222 31.635 31.700 0.262 0.000 0.782 51 H N 0.043 119.177 119.070 0.107 0.000 2.300 51 H HA 0.104 4.665 4.556 0.008 0.000 0.302 51 H C 0.996 176.173 175.328 -0.252 0.000 1.049 51 H CA 1.167 57.192 56.048 -0.039 0.000 1.254 51 H CB 0.290 30.052 29.762 0.000 0.000 1.396 51 H HN -0.108 nan 8.280 nan 0.000 0.518 52 R N -0.933 119.315 120.500 -0.419 0.000 2.600 52 R HA 0.111 4.456 4.340 0.008 0.000 0.392 52 R C -0.550 175.529 176.300 -0.369 0.000 1.032 52 R CA 0.069 55.769 56.100 -0.668 0.000 1.139 52 R CB 0.670 30.635 30.300 -0.557 0.000 1.400 52 R HN 0.443 nan 8.270 nan 0.000 0.566 53 F N -1.145 118.866 119.950 0.102 0.000 2.884 53 F HA -0.286 4.246 4.527 0.008 0.000 0.294 53 F C 0.728 176.588 175.800 0.101 0.000 0.723 53 F CA -0.015 58.040 58.000 0.091 0.000 1.294 53 F CB -1.777 37.258 39.000 0.059 0.000 1.551 53 F HN 0.153 nan 8.300 nan 0.000 0.363 54 A N 1.344 124.341 122.820 0.295 0.000 2.406 54 A HA 0.428 4.752 4.320 0.008 0.000 0.243 54 A C -1.783 175.884 177.584 0.138 0.000 1.082 54 A CA -0.749 51.403 52.037 0.192 0.000 0.786 54 A CB -0.095 19.040 19.000 0.225 0.000 1.029 54 A HN 0.054 nan 8.150 nan 0.000 0.495 55 P HA 0.172 nan 4.420 nan 0.000 0.280 55 P C 0.436 177.763 177.300 0.044 0.000 1.300 55 P CA -0.052 63.076 63.100 0.047 0.000 0.785 55 P CB 0.662 32.372 31.700 0.017 0.000 0.874 56 L N 2.814 124.060 121.223 0.039 0.000 2.265 56 L HA -0.162 4.182 4.340 0.008 0.000 0.215 56 L C 2.439 179.312 176.870 0.004 0.000 1.117 56 L CA 1.708 56.565 54.840 0.028 0.000 0.782 56 L CB -0.822 41.226 42.059 -0.019 0.000 0.914 56 L HN 0.390 nan 8.230 nan 0.000 0.441 57 S N -1.746 113.957 115.700 0.005 0.000 2.507 57 S HA -0.132 4.343 4.470 0.008 0.000 0.235 57 S C 1.204 175.796 174.600 -0.014 0.000 0.988 57 S CA 0.873 59.070 58.200 -0.005 0.000 0.944 57 S CB -0.240 62.961 63.200 0.001 0.000 0.762 57 S HN 0.355 nan 8.310 nan 0.000 0.526 58 D N 1.638 122.033 120.400 -0.008 0.000 2.339 58 D HA 0.301 4.946 4.640 0.008 0.000 0.217 58 D C 1.024 177.319 176.300 -0.009 0.000 1.050 58 D CA 0.267 54.259 54.000 -0.013 0.000 0.856 58 D CB 0.118 40.908 40.800 -0.017 0.000 0.922 58 D HN 0.528 nan 8.370 nan 0.000 0.518 59 G N 0.455 109.251 108.800 -0.007 0.000 2.532 59 G HA2 0.616 4.581 3.960 0.008 0.000 0.291 59 G HA3 0.616 4.581 3.960 0.008 0.000 0.291 59 G C 0.091 174.973 174.900 -0.030 0.000 1.349 59 G CA -0.548 44.552 45.100 -0.001 0.000 1.038 59 G HN 0.184 nan 8.290 nan 0.000 0.518 60 I N -3.127 117.429 120.570 -0.024 0.000 3.042 60 I HA 0.645 4.819 4.170 0.008 0.000 0.310 60 I C -1.243 174.845 176.117 -0.048 0.000 1.117 60 I CA -1.282 59.994 61.300 -0.040 0.000 1.003 60 I CB 2.036 40.026 38.000 -0.017 0.000 1.228 60 I HN 0.189 nan 8.210 nan 0.000 0.443 61 L N 3.402 124.589 121.223 -0.060 0.000 2.349 61 L HA 0.445 4.790 4.340 0.008 0.000 0.275 61 L C -0.265 176.594 176.870 -0.019 0.000 1.115 61 L CA -0.049 54.759 54.840 -0.052 0.000 0.820 61 L CB 1.391 43.419 42.059 -0.053 0.000 1.135 61 L HN 0.403 nan 8.230 nan 0.000 0.445 62 V N 4.743 124.660 119.914 0.006 0.000 2.380 62 V HA 0.364 4.489 4.120 0.008 0.000 0.286 62 V C -0.193 175.904 176.094 0.005 0.000 1.015 62 V CA -0.832 61.477 62.300 0.015 0.000 0.834 62 V CB 1.106 32.955 31.823 0.042 0.000 1.009 62 V HN 0.862 nan 8.190 nan 0.000 0.428 63 N N 4.172 122.844 118.700 -0.047 0.000 2.740 63 N HA -0.209 4.535 4.740 0.008 0.000 0.248 63 N C 1.172 176.484 175.510 -0.331 0.000 1.062 63 N CA 1.325 54.314 53.050 -0.100 0.000 0.704 63 N CB -1.050 37.432 38.487 -0.008 0.000 0.968 63 N HN 1.489 nan 8.380 nan 0.000 0.547 64 G N -1.345 107.300 108.800 -0.259 0.000 2.179 64 G HA2 -0.332 3.633 3.960 0.008 0.000 0.260 64 G HA3 -0.332 3.633 3.960 0.008 0.000 0.260 64 G C -0.176 174.520 174.900 -0.341 0.000 0.977 64 G CA 0.894 45.807 45.100 -0.311 0.000 0.641 64 G HN 0.785 nan 8.290 nan 0.000 0.533 65 H N -1.077 118.027 119.070 0.057 0.000 2.492 65 H HA 0.618 5.179 4.556 0.008 0.000 0.345 65 H C -0.034 175.313 175.328 0.031 0.000 1.136 65 H CA -1.089 55.006 56.048 0.079 0.000 1.202 65 H CB 1.928 31.731 29.762 0.067 0.000 1.524 65 H HN 0.194 nan 8.280 nan 0.000 0.506 66 L N 2.623 123.926 121.223 0.134 0.000 2.418 66 L HA 0.087 4.432 4.340 0.008 0.000 0.274 66 L C 0.021 176.994 176.870 0.171 0.000 1.135 66 L CA 0.284 55.118 54.840 -0.010 0.000 0.870 66 L CB 0.435 42.380 42.059 -0.190 0.000 1.154 66 L HN 0.673 nan 8.230 nan 0.000 0.462 67 Q N 5.192 125.058 119.800 0.111 0.000 2.290 67 Q HA 0.241 4.585 4.340 0.008 0.000 0.259 67 Q C -0.773 175.328 176.000 0.169 0.000 0.941 67 Q CA -0.727 55.164 55.803 0.147 0.000 0.912 67 Q CB 1.310 30.105 28.738 0.096 0.000 1.244 67 Q HN 0.873 nan 8.270 nan 0.000 0.441 68 C N 6.781 126.235 119.300 0.256 0.000 2.648 68 C HA 0.225 4.690 4.460 0.008 0.000 0.419 68 C C -0.966 174.132 174.990 0.180 0.000 1.352 68 C CA -1.330 57.841 59.018 0.255 0.000 1.816 68 C CB 0.184 28.143 27.740 0.365 0.000 2.598 68 C HN 0.773 nan 8.230 nan 0.000 0.598 69 P HA -0.080 nan 4.420 nan 0.000 0.237 69 P C 0.929 178.297 177.300 0.113 0.000 1.178 69 P CA 1.381 64.534 63.100 0.088 0.000 0.766 69 P CB -0.065 31.656 31.700 0.034 0.000 0.876 70 Y N 0.378 120.665 120.300 -0.022 0.000 2.190 70 Y HA -0.039 4.516 4.550 0.008 0.000 0.290 70 Y C 1.427 177.097 175.900 -0.383 0.000 1.115 70 Y CA 0.840 58.818 58.100 -0.204 0.000 1.107 70 Y CB 0.234 38.603 38.460 -0.152 0.000 1.033 70 Y HN 0.017 nan 8.280 nan 0.000 0.502 71 H N -1.366 117.855 119.070 0.252 0.000 2.662 71 H HA 0.285 4.846 4.556 0.008 0.000 0.268 71 H C 0.915 176.387 175.328 0.239 0.000 1.152 71 H CA 0.436 56.596 56.048 0.186 0.000 1.072 71 H CB 1.055 30.841 29.762 0.040 0.000 1.660 71 H HN 0.521 nan 8.280 nan 0.000 0.584 72 G N 0.941 109.878 108.800 0.229 0.000 2.159 72 G HA2 -0.298 3.667 3.960 0.008 0.000 0.256 72 G HA3 -0.298 3.667 3.960 0.008 0.000 0.256 72 G C 0.177 175.110 174.900 0.056 0.000 0.977 72 G CA -0.063 45.115 45.100 0.129 0.000 0.652 72 G HN 0.299 nan 8.290 nan 0.000 0.531 73 L N 0.476 121.737 121.223 0.064 0.000 2.485 73 L HA 0.340 4.685 4.340 0.008 0.000 0.275 73 L C 0.741 177.479 176.870 -0.219 0.000 1.207 73 L CA 0.474 55.226 54.840 -0.148 0.000 0.855 73 L CB 0.415 42.395 42.059 -0.133 0.000 1.114 73 L HN 0.298 nan 8.230 nan 0.000 0.485 74 E N 2.552 122.507 120.200 -0.407 0.000 2.212 74 E HA 0.573 4.928 4.350 0.008 0.000 0.268 74 E C -1.464 174.795 176.600 -0.569 0.000 0.902 74 E CA -0.561 55.686 56.400 -0.255 0.000 0.779 74 E CB 2.026 31.707 29.700 -0.031 0.000 1.172 74 E HN 0.206 nan 8.360 nan 0.000 0.409 75 F N 0.896 120.898 119.950 0.087 0.000 2.577 75 F HA 0.262 4.793 4.527 0.008 0.000 0.318 75 F C 0.157 176.057 175.800 0.166 0.000 1.065 75 F CA -1.095 56.962 58.000 0.095 0.000 0.929 75 F CB 1.384 40.456 39.000 0.120 0.000 1.237 75 F HN 0.396 nan 8.300 nan 0.000 0.468 76 D N -0.267 120.330 120.400 0.329 0.000 2.437 76 D HA 0.377 5.022 4.640 0.008 0.000 0.259 76 D C 1.312 177.805 176.300 0.323 0.000 1.118 76 D CA -0.622 53.582 54.000 0.340 0.000 1.017 76 D CB 0.693 41.633 40.800 0.232 0.000 1.120 76 D HN 0.614 nan 8.370 nan 0.000 0.541 77 G N -1.057 107.901 108.800 0.264 0.000 2.499 77 G HA2 -0.106 3.859 3.960 0.008 0.000 0.221 77 G HA3 -0.106 3.859 3.960 0.008 0.000 0.221 77 G C 1.219 176.198 174.900 0.131 0.000 1.109 77 G CA 0.555 45.757 45.100 0.170 0.000 0.749 77 G HN 0.644 nan 8.290 nan 0.000 0.568 78 G N -0.960 107.921 108.800 0.135 0.000 3.042 78 G HA2 0.392 4.356 3.960 0.008 0.000 0.212 78 G HA3 0.392 4.356 3.960 0.008 0.000 0.212 78 G C 1.204 176.172 174.900 0.113 0.000 1.166 78 G CA 0.464 45.625 45.100 0.102 0.000 0.767 78 G HN 1.346 nan 8.290 nan 0.000 0.546 79 G N -0.791 108.112 108.800 0.171 0.000 2.176 79 G HA2 -0.281 3.684 3.960 0.008 0.000 0.253 79 G HA3 -0.281 3.684 3.960 0.008 0.000 0.253 79 G C 0.313 175.375 174.900 0.269 0.000 0.979 79 G CA 0.352 45.565 45.100 0.188 0.000 0.641 79 G HN 0.759 nan 8.290 nan 0.000 0.530 80 Q N 0.303 120.232 119.800 0.215 0.000 2.304 80 Q HA 0.436 4.781 4.340 0.008 0.000 0.260 80 Q C 0.753 176.851 176.000 0.163 0.000 0.965 80 Q CA -0.283 55.620 55.803 0.167 0.000 0.898 80 Q CB 0.629 29.419 28.738 0.088 0.000 1.196 80 Q HN 0.583 nan 8.270 nan 0.000 0.402 81 C N 5.550 124.902 119.300 0.087 0.000 2.624 81 C HA 0.238 4.703 4.460 0.008 0.000 0.397 81 C C 1.438 176.320 174.990 -0.181 0.000 1.331 81 C CA -0.185 58.710 59.018 -0.205 0.000 1.716 81 C CB -1.021 26.582 27.740 -0.227 0.000 2.452 81 C HN 0.804 nan 8.230 nan 0.000 0.586 82 V N 3.509 123.278 119.914 -0.241 0.000 3.660 82 V HA 0.354 4.479 4.120 0.008 0.000 0.276 82 V C 0.651 176.669 176.094 -0.127 0.000 1.317 82 V CA 0.626 62.803 62.300 -0.205 0.000 1.097 82 V CB -1.054 30.552 31.823 -0.362 0.000 0.863 82 V HN 0.949 nan 8.190 nan 0.000 0.438 83 H N 1.123 120.019 119.070 -0.289 0.000 3.099 83 H HA 0.413 4.974 4.556 0.008 0.000 0.342 83 H C -1.921 173.268 175.328 -0.232 0.000 1.054 83 H CA -0.370 55.543 56.048 -0.226 0.000 1.328 83 H CB 1.954 31.599 29.762 -0.195 0.000 1.876 83 H HN 0.331 nan 8.280 nan 0.000 0.495 84 N N 6.606 124.884 118.700 -0.703 0.000 2.524 84 N HA 0.209 4.953 4.740 0.008 0.000 0.261 84 N C -2.141 172.904 175.510 -0.774 0.000 0.998 84 N CA -2.208 50.484 53.050 -0.597 0.000 0.915 84 N CB 1.907 40.211 38.487 -0.305 0.000 1.187 84 N HN 0.371 nan 8.380 nan 0.000 0.507 85 P HA 0.023 nan 4.420 nan 0.000 0.245 85 P C -0.656 176.283 177.300 -0.602 0.000 1.212 85 P CA 0.555 63.246 63.100 -0.680 0.000 0.774 85 P CB 0.029 31.404 31.700 -0.542 0.000 0.999 86 H N -0.145 118.807 119.070 -0.196 0.000 2.472 86 H HA 0.410 4.971 4.556 0.008 0.000 0.338 86 H C 1.526 176.779 175.328 -0.124 0.000 1.133 86 H CA 0.294 56.255 56.048 -0.145 0.000 1.216 86 H CB 1.241 30.897 29.762 -0.177 0.000 1.497 86 H HN 0.093 nan 8.280 nan 0.000 0.500 87 G N 3.026 111.844 108.800 0.030 0.000 2.611 87 G HA2 -0.448 3.517 3.960 0.008 0.000 0.301 87 G HA3 -0.448 3.517 3.960 0.008 0.000 0.301 87 G C 0.955 175.839 174.900 -0.028 0.000 1.233 87 G CA 0.809 45.905 45.100 -0.007 0.000 0.993 87 G HN 0.771 nan 8.290 nan 0.000 0.553 88 N N 1.928 120.609 118.700 -0.032 0.000 2.571 88 N HA 0.357 5.102 4.740 0.008 0.000 0.189 88 N C 1.803 177.284 175.510 -0.048 0.000 1.154 88 N CA 1.672 54.702 53.050 -0.034 0.000 0.907 88 N CB -0.263 38.207 38.487 -0.029 0.000 0.977 88 N HN 2.324 nan 8.380 nan 0.000 0.449 89 G N -1.283 107.475 108.800 -0.071 0.000 2.179 89 G HA2 -0.242 3.722 3.960 0.008 0.000 0.257 89 G HA3 -0.242 3.722 3.960 0.008 0.000 0.257 89 G C 0.287 175.129 174.900 -0.097 0.000 1.010 89 G CA 0.224 45.257 45.100 -0.112 0.000 0.736 89 G HN 0.843 nan 8.290 nan 0.000 0.513 90 A N -0.311 122.465 122.820 -0.073 0.000 2.483 90 A HA 0.650 4.975 4.320 0.008 0.000 0.238 90 A C 0.939 178.479 177.584 -0.073 0.000 1.070 90 A CA 0.400 52.401 52.037 -0.060 0.000 0.770 90 A CB 0.254 19.227 19.000 -0.045 0.000 1.008 90 A HN 0.610 nan 8.150 nan 0.000 0.497 91 R N 2.194 122.658 120.500 -0.059 0.000 2.585 91 R HA 0.271 4.616 4.340 0.008 0.000 0.278 91 R C -2.614 173.668 176.300 -0.031 0.000 1.663 91 R CA -1.249 54.815 56.100 -0.060 0.000 1.592 91 R CB 0.771 31.027 30.300 -0.073 0.000 1.200 91 R HN 0.670 nan 8.270 nan 0.000 0.611 92 P HA 0.071 nan 4.420 nan 0.000 0.272 92 P C 0.558 177.866 177.300 0.012 0.000 1.230 92 P CA -0.150 62.947 63.100 -0.004 0.000 0.788 92 P CB 1.039 32.737 31.700 -0.003 0.000 0.949 93 A N 1.935 124.766 122.820 0.019 0.000 2.024 93 A HA -0.178 4.146 4.320 0.008 0.000 0.220 93 A C 2.134 179.748 177.584 0.050 0.000 1.164 93 A CA 2.002 54.058 52.037 0.032 0.000 0.643 93 A CB -1.510 17.506 19.000 0.026 0.000 0.806 93 A HN 0.692 nan 8.150 nan 0.000 0.451 94 S N -0.409 115.319 115.700 0.047 0.000 2.500 94 S HA 0.021 4.496 4.470 0.008 0.000 0.239 94 S C 1.385 176.042 174.600 0.096 0.000 0.989 94 S CA 1.109 59.347 58.200 0.065 0.000 0.951 94 S CB -0.493 62.739 63.200 0.053 0.000 0.759 94 S HN 0.495 nan 8.310 nan 0.000 0.523 95 L N 0.886 122.166 121.223 0.094 0.000 2.592 95 L HA 0.221 4.566 4.340 0.008 0.000 0.227 95 L C 0.199 177.225 176.870 0.261 0.000 1.127 95 L CA -0.216 54.712 54.840 0.146 0.000 0.884 95 L CB -0.419 41.676 42.059 0.060 0.000 1.065 95 L HN 0.254 nan 8.230 nan 0.000 0.457 96 N N 0.404 119.224 118.700 0.200 0.000 2.525 96 N HA 0.160 4.905 4.740 0.008 0.000 0.271 96 N C -0.451 175.180 175.510 0.200 0.000 1.194 96 N CA 0.033 53.227 53.050 0.241 0.000 0.964 96 N CB 2.644 41.214 38.487 0.138 0.000 1.126 96 N HN -0.197 nan 8.380 nan 0.000 0.452 97 V N 1.223 121.228 119.914 0.151 0.000 2.732 97 V HA 0.321 4.446 4.120 0.008 0.000 0.310 97 V C 0.340 176.428 176.094 -0.010 0.000 1.053 97 V CA -1.005 61.285 62.300 -0.016 0.000 0.957 97 V CB 1.655 33.293 31.823 -0.308 0.000 1.018 97 V HN 0.667 nan 8.190 nan 0.000 0.452 98 R N 3.299 123.778 120.500 -0.036 0.000 2.570 98 R HA 0.300 4.645 4.340 0.008 0.000 0.277 98 R C -0.259 175.974 176.300 -0.112 0.000 1.039 98 R CA 0.415 56.446 56.100 -0.115 0.000 1.065 98 R CB 0.556 30.743 30.300 -0.189 0.000 0.964 98 R HN 0.792 nan 8.270 nan 0.000 0.428 99 S N 3.445 119.044 115.700 -0.168 0.000 2.513 99 S HA 0.563 5.038 4.470 0.008 0.000 0.299 99 S C -1.278 173.210 174.600 -0.186 0.000 1.087 99 S CA -0.730 57.444 58.200 -0.044 0.000 1.012 99 S CB 0.626 63.841 63.200 0.026 0.000 1.044 99 S HN 0.428 nan 8.310 nan 0.000 0.485 100 F N 3.240 123.223 119.950 0.055 0.000 2.450 100 F HA 0.500 5.032 4.527 0.008 0.000 0.332 100 F C -2.025 173.839 175.800 0.107 0.000 1.093 100 F CA -2.143 55.904 58.000 0.079 0.000 1.003 100 F CB 0.946 39.994 39.000 0.079 0.000 1.151 100 F HN 0.369 nan 8.300 nan 0.000 0.474 101 P HA 0.154 nan 4.420 nan 0.000 0.267 101 P C -1.100 176.459 177.300 0.432 0.000 1.205 101 P CA 0.057 63.322 63.100 0.275 0.000 0.765 101 P CB 0.968 32.767 31.700 0.166 0.000 0.828 102 V N 4.764 124.897 119.914 0.365 0.000 2.760 102 V HA 0.589 4.714 4.120 0.008 0.000 0.309 102 V C -1.347 174.879 176.094 0.220 0.000 1.077 102 V CA -0.723 61.779 62.300 0.337 0.000 0.910 102 V CB 2.498 34.429 31.823 0.181 0.000 1.008 102 V HN 0.168 nan 8.190 nan 0.000 0.424 103 V N 5.560 125.577 119.914 0.172 0.000 2.623 103 V HA 0.491 4.616 4.120 0.008 0.000 0.304 103 V C -0.388 175.743 176.094 0.062 0.000 1.054 103 V CA -0.569 61.745 62.300 0.023 0.000 0.882 103 V CB 1.823 33.521 31.823 -0.209 0.000 1.002 103 V HN 0.997 nan 8.190 nan 0.000 0.424 104 E N 5.406 125.618 120.200 0.020 0.000 2.081 104 E HA 0.620 4.975 4.350 0.008 0.000 0.281 104 E C -0.393 176.221 176.600 0.023 0.000 0.986 104 E CA -0.525 55.882 56.400 0.012 0.000 0.796 104 E CB 0.893 30.580 29.700 -0.022 0.000 1.085 104 E HN 0.643 nan 8.360 nan 0.000 0.398 105 R N 3.717 124.266 120.500 0.083 0.000 2.604 105 R HA 0.147 4.492 4.340 0.008 0.000 0.270 105 R C -1.103 175.267 176.300 0.116 0.000 1.052 105 R CA -0.392 55.753 56.100 0.076 0.000 0.902 105 R CB 1.023 31.343 30.300 0.034 0.000 1.233 105 R HN 0.575 nan 8.270 nan 0.000 0.455 106 D N 2.571 123.013 120.400 0.071 0.000 2.751 106 D HA -0.243 4.401 4.640 0.008 0.000 0.233 106 D C 0.076 176.386 176.300 0.016 0.000 1.149 106 D CA 1.541 55.586 54.000 0.076 0.000 0.682 106 D CB -1.088 39.818 40.800 0.177 0.000 1.068 106 D HN 1.002 nan 8.370 nan 0.000 0.429 107 A N -1.422 121.385 122.820 -0.021 0.000 2.869 107 A HA -0.189 4.136 4.320 0.008 0.000 0.280 107 A C 0.177 177.671 177.584 -0.150 0.000 1.458 107 A CA 1.393 53.388 52.037 -0.070 0.000 0.776 107 A CB -1.672 17.295 19.000 -0.055 0.000 1.028 107 A HN 0.506 nan 8.150 nan 0.000 0.547 108 L N -0.868 120.244 121.223 -0.186 0.000 2.434 108 L HA 0.644 4.989 4.340 0.008 0.000 0.260 108 L C -0.311 176.331 176.870 -0.380 0.000 0.983 108 L CA -1.110 53.481 54.840 -0.415 0.000 0.820 108 L CB 1.922 43.581 42.059 -0.665 0.000 1.361 108 L HN 0.197 nan 8.230 nan 0.000 0.410 109 I N 1.168 121.445 120.570 -0.488 0.000 2.330 109 I HA 0.224 4.399 4.170 0.008 0.000 0.286 109 I C -0.857 175.062 176.117 -0.331 0.000 1.025 109 I CA -0.408 60.717 61.300 -0.292 0.000 1.197 109 I CB 0.700 38.563 38.000 -0.229 0.000 1.358 109 I HN 0.499 nan 8.210 nan 0.000 0.467 110 W N 7.191 128.436 121.300 -0.092 0.000 2.438 110 W HA 0.634 5.298 4.660 0.007 0.000 0.324 110 W C 0.079 176.769 176.519 0.283 0.000 1.119 110 W CA -0.291 57.078 57.345 0.040 0.000 1.221 110 W CB 1.308 30.723 29.460 -0.075 0.000 1.253 110 W HN 0.213 nan 8.180 nan 0.000 0.555 111 I N 2.422 123.391 120.570 0.665 0.000 2.769 111 I HA 0.255 4.429 4.170 0.008 0.000 0.298 111 I C -1.090 175.332 176.117 0.508 0.000 1.128 111 I CA -1.119 60.514 61.300 0.556 0.000 1.031 111 I CB 2.359 40.483 38.000 0.207 0.000 1.235 111 I HN 0.415 nan 8.210 nan 0.000 0.423 112 W N 8.194 129.520 121.300 0.043 0.000 2.282 112 W HA 0.371 5.036 4.660 0.007 0.000 0.322 112 W C -2.250 174.293 176.519 0.039 0.000 1.011 112 W CA -1.947 55.231 57.345 -0.277 0.000 1.392 112 W CB 1.716 30.654 29.460 -0.869 0.000 1.215 112 W HN 0.338 nan 8.180 nan 0.000 0.394 113 P HA 0.065 nan 4.420 nan 0.000 0.245 113 P C 0.809 178.147 177.300 0.064 0.000 1.206 113 P CA 0.587 63.725 63.100 0.064 0.000 0.781 113 P CB 0.966 32.569 31.700 -0.162 0.000 0.994 114 G N 0.233 108.911 108.800 -0.204 0.000 2.773 114 G HA2 0.073 4.038 3.960 0.008 0.000 0.186 114 G HA3 0.073 4.038 3.960 0.008 0.000 0.186 114 G C -0.661 174.403 174.900 0.273 0.000 1.411 114 G CA -0.200 44.887 45.100 -0.022 0.000 1.054 114 G HN -0.014 nan 8.290 nan 0.000 0.579 115 D N 1.443 122.037 120.400 0.323 0.000 2.402 115 D HA 0.061 4.706 4.640 0.008 0.000 0.268 115 D C -0.793 175.669 176.300 0.270 0.000 1.294 115 D CA -1.470 52.681 54.000 0.252 0.000 0.945 115 D CB 1.412 42.327 40.800 0.192 0.000 1.112 115 D HN -0.028 nan 8.370 nan 0.000 0.517 116 P HA -0.153 nan 4.420 nan 0.000 0.221 116 P C 0.934 178.129 177.300 -0.174 0.000 1.145 116 P CA 0.771 63.837 63.100 -0.056 0.000 0.795 116 P CB 0.201 31.869 31.700 -0.052 0.000 0.775 117 A N -0.231 122.531 122.820 -0.096 0.000 2.066 117 A HA -0.012 4.313 4.320 0.008 0.000 0.218 117 A C 2.136 179.620 177.584 -0.168 0.000 1.157 117 A CA 0.806 52.779 52.037 -0.108 0.000 0.670 117 A CB -1.178 17.793 19.000 -0.048 0.000 0.804 117 A HN 0.199 nan 8.150 nan 0.000 0.453 118 L N -0.579 120.516 121.223 -0.213 0.000 2.628 118 L HA 0.249 4.594 4.340 0.008 0.000 0.229 118 L C 1.010 177.394 176.870 -0.810 0.000 1.137 118 L CA -0.159 54.516 54.840 -0.275 0.000 0.909 118 L CB 0.006 42.073 42.059 0.013 0.000 1.137 118 L HN 0.312 nan 8.230 nan 0.000 0.470 119 A N 0.786 122.901 122.820 -1.175 0.000 2.410 119 A HA 0.216 4.541 4.320 0.008 0.000 0.292 119 A C -0.581 176.661 177.584 -0.569 0.000 1.232 119 A CA -0.064 50.990 52.037 -1.638 0.000 0.893 119 A CB -0.167 17.934 19.000 -1.497 0.000 1.131 119 A HN 0.166 nan 8.150 nan 0.000 0.530 120 D N 3.770 123.993 120.400 -0.295 0.000 2.414 120 D HA 0.448 5.093 4.640 0.008 0.000 0.232 120 D C -1.949 174.505 176.300 0.258 0.000 1.070 120 D CA -2.071 51.942 54.000 0.023 0.000 0.839 120 D CB 1.653 42.435 40.800 -0.030 0.000 1.079 120 D HN 0.132 nan 8.370 nan 0.000 0.521 121 P HA -0.056 nan 4.420 nan 0.000 0.219 121 P C 1.240 178.390 177.300 -0.249 0.000 1.144 121 P CA 0.993 63.991 63.100 -0.170 0.000 0.806 121 P CB 0.309 31.924 31.700 -0.141 0.000 0.771 122 G N -0.519 108.217 108.800 -0.106 0.000 2.572 122 G HA2 -0.055 3.910 3.960 0.008 0.000 0.216 122 G HA3 -0.055 3.910 3.960 0.008 0.000 0.216 122 G C 1.360 176.195 174.900 -0.108 0.000 1.133 122 G CA 0.566 45.596 45.100 -0.116 0.000 0.791 122 G HN 0.350 nan 8.290 nan 0.000 0.538 123 A N 0.008 122.811 122.820 -0.028 0.000 2.251 123 A HA 0.451 4.775 4.320 0.008 0.000 0.209 123 A C 0.878 178.416 177.584 -0.077 0.000 1.187 123 A CA -0.381 51.675 52.037 0.031 0.000 0.823 123 A CB -0.137 18.989 19.000 0.209 0.000 0.846 123 A HN 0.312 nan 8.150 nan 0.000 0.486 124 I N 1.709 122.043 120.570 -0.393 0.000 2.533 124 I HA 0.109 4.284 4.170 0.008 0.000 0.284 124 I C -2.023 173.754 176.117 -0.567 0.000 1.109 124 I CA -1.714 59.114 61.300 -0.787 0.000 1.412 124 I CB 0.745 37.984 38.000 -1.268 0.000 1.396 124 I HN 0.081 nan 8.210 nan 0.000 0.543 125 P HA -0.091 nan 4.420 nan 0.000 0.266 125 P C -0.794 176.472 177.300 -0.057 0.000 1.186 125 P CA 0.036 63.029 63.100 -0.178 0.000 0.767 125 P CB 0.343 32.117 31.700 0.123 0.000 0.820 126 D N 1.753 122.092 120.400 -0.101 0.000 2.347 126 D HA 0.179 4.823 4.640 0.008 0.000 0.235 126 D C -0.991 175.214 176.300 -0.157 0.000 1.149 126 D CA -0.117 53.830 54.000 -0.087 0.000 0.850 126 D CB -0.348 40.371 40.800 -0.136 0.000 1.061 126 D HN 0.121 nan 8.370 nan 0.000 0.487 127 F N 2.330 122.283 119.950 0.005 0.000 2.879 127 F HA 0.344 4.875 4.527 0.007 0.000 0.354 127 F C 1.817 177.609 175.800 -0.014 0.000 1.291 127 F CA -0.724 57.292 58.000 0.027 0.000 1.238 127 F CB 1.071 40.136 39.000 0.108 0.000 1.005 127 F HN 0.557 nan 8.300 nan 0.000 0.508 128 G N 0.172 109.002 108.800 0.050 0.000 2.475 128 G HA2 -0.358 3.607 3.960 0.008 0.000 0.220 128 G HA3 -0.358 3.607 3.960 0.008 0.000 0.220 128 G C 1.860 176.746 174.900 -0.024 0.000 1.125 128 G CA 1.364 46.472 45.100 0.013 0.000 0.755 128 G HN 0.645 nan 8.290 nan 0.000 0.565 129 C N 0.111 119.345 119.300 -0.108 0.000 2.403 129 C HA 0.064 4.529 4.460 0.008 0.000 0.282 129 C C 2.638 177.526 174.990 -0.170 0.000 1.297 129 C CA 0.669 59.506 59.018 -0.302 0.000 1.785 129 C CB -1.212 26.186 27.740 -0.571 0.000 1.963 129 C HN 0.448 nan 8.230 nan 0.000 0.507 130 R N 1.271 121.751 120.500 -0.034 0.000 2.193 130 R HA -0.004 4.340 4.340 0.008 0.000 0.229 130 R C 1.595 177.903 176.300 0.013 0.000 1.110 130 R CA 1.678 57.782 56.100 0.006 0.000 0.988 130 R CB -0.173 30.154 30.300 0.045 0.000 0.871 130 R HN 0.741 nan 8.270 nan 0.000 0.458 131 V N -2.985 116.940 119.914 0.019 0.000 3.166 131 V HA 0.210 4.335 4.120 0.008 0.000 0.332 131 V C -0.322 175.797 176.094 0.042 0.000 1.434 131 V CA -0.699 61.616 62.300 0.026 0.000 1.121 131 V CB 0.489 32.324 31.823 0.019 0.000 1.062 131 V HN -0.093 nan 8.190 nan 0.000 0.489 132 D N 3.139 123.580 120.400 0.069 0.000 2.295 132 D HA 0.315 4.960 4.640 0.008 0.000 0.248 132 D C -1.165 175.217 176.300 0.136 0.000 1.154 132 D CA -1.793 52.280 54.000 0.121 0.000 0.857 132 D CB 2.485 43.412 40.800 0.213 0.000 1.117 132 D HN 0.191 nan 8.370 nan 0.000 0.468 133 P HA -0.120 nan 4.420 nan 0.000 0.223 133 P C 0.757 178.078 177.300 0.035 0.000 1.144 133 P CA 0.566 63.696 63.100 0.050 0.000 0.783 133 P CB 0.241 31.958 31.700 0.029 0.000 0.771 134 A N -2.193 120.658 122.820 0.052 0.000 2.208 134 A HA 0.063 4.388 4.320 0.008 0.000 0.209 134 A C 0.381 177.838 177.584 -0.211 0.000 1.161 134 A CA 0.355 52.349 52.037 -0.072 0.000 0.782 134 A CB -0.644 18.300 19.000 -0.093 0.000 0.816 134 A HN 0.132 nan 8.150 nan 0.000 0.477 135 Y N -1.529 118.742 120.300 -0.048 0.000 2.524 135 Y HA 0.638 5.195 4.550 0.012 0.000 0.344 135 Y C 0.185 176.035 175.900 -0.083 0.000 1.012 135 Y CA -1.213 56.839 58.100 -0.080 0.000 1.068 135 Y CB 1.343 39.775 38.460 -0.048 0.000 1.249 135 Y HN 0.111 nan 8.280 nan 0.000 0.468 136 R N 0.898 121.423 120.500 0.043 0.000 2.343 136 R HA 0.557 4.902 4.340 0.008 0.000 0.320 136 R C -1.581 174.717 176.300 -0.003 0.000 0.956 136 R CA -0.359 55.732 56.100 -0.015 0.000 0.836 136 R CB 0.809 31.054 30.300 -0.091 0.000 1.151 136 R HN 0.656 nan 8.270 nan 0.000 0.450 137 T N 4.632 119.191 114.554 0.008 0.000 2.797 137 T HA 0.561 4.915 4.350 0.008 0.000 0.279 137 T C -0.821 173.877 174.700 -0.004 0.000 0.991 137 T CA -0.513 61.589 62.100 0.005 0.000 0.979 137 T CB 1.193 70.065 68.868 0.006 0.000 0.943 137 T HN 0.489 nan 8.240 nan 0.000 0.444 138 V N 0.283 120.200 119.914 0.005 0.000 2.925 138 V HA 1.102 5.226 4.120 0.008 0.000 0.311 138 V C -0.059 176.048 176.094 0.022 0.000 1.104 138 V CA -0.527 61.781 62.300 0.012 0.000 0.954 138 V CB 1.589 33.432 31.823 0.032 0.000 1.022 138 V HN 1.114 nan 8.190 nan 0.000 0.427 139 G N 0.666 109.457 108.800 -0.014 0.000 2.490 139 G HA2 0.919 4.884 3.960 0.008 0.000 0.308 139 G HA3 0.919 4.884 3.960 0.008 0.000 0.308 139 G C -0.435 174.287 174.900 -0.298 0.000 1.286 139 G CA 0.227 45.270 45.100 -0.095 0.000 0.825 139 G HN 1.854 nan 8.290 nan 0.000 0.479 140 G N -2.076 106.161 108.800 -0.938 0.000 2.490 140 G HA2 0.611 4.576 3.960 0.008 0.000 0.308 140 G HA3 0.611 4.576 3.960 0.008 0.000 0.308 140 G C -2.281 171.956 174.900 -1.105 0.000 1.286 140 G CA -0.270 44.317 45.100 -0.855 0.000 0.825 140 G HN 1.450 nan 8.290 nan 0.000 0.479 141 Y N -0.029 119.911 120.300 -0.600 0.000 2.485 141 Y HA 0.725 5.280 4.550 0.007 0.000 0.345 141 Y C 0.054 175.912 175.900 -0.070 0.000 0.998 141 Y CA -0.265 57.602 58.100 -0.389 0.000 1.059 141 Y CB 2.304 40.614 38.460 -0.250 0.000 1.234 141 Y HN 0.974 nan 8.280 nan 0.000 0.461 142 G N 2.908 111.090 108.800 -1.031 0.000 2.719 142 G HA2 0.395 4.360 3.960 0.008 0.000 0.298 142 G HA3 0.395 4.360 3.960 0.008 0.000 0.298 142 G C -2.475 171.936 174.900 -0.816 0.000 1.411 142 G CA -0.816 43.902 45.100 -0.637 0.000 0.991 142 G HN 0.874 nan 8.290 nan 0.000 0.509 143 H N 0.400 119.189 119.070 -0.469 0.000 2.459 143 H HA 0.713 5.273 4.556 0.008 0.000 0.332 143 H C -0.856 174.419 175.328 -0.088 0.000 1.094 143 H CA -0.452 55.470 56.048 -0.209 0.000 1.224 143 H CB 1.774 31.540 29.762 0.006 0.000 1.449 143 H HN 0.338 nan 8.280 nan 0.000 0.484 144 V N 4.699 124.252 119.914 -0.602 0.000 2.638 144 V HA 0.125 4.249 4.120 0.008 0.000 0.306 144 V C -0.315 175.539 176.094 -0.400 0.000 1.052 144 V CA -0.992 61.104 62.300 -0.341 0.000 0.885 144 V CB 1.959 33.696 31.823 -0.142 0.000 0.999 144 V HN 0.866 nan 8.190 nan 0.000 0.424 145 D N 3.552 123.833 120.400 -0.198 0.000 2.801 145 D HA 0.283 4.928 4.640 0.008 0.000 0.232 145 D C -0.075 176.186 176.300 -0.064 0.000 1.128 145 D CA 0.341 54.277 54.000 -0.106 0.000 1.003 145 D CB 0.463 41.256 40.800 -0.012 0.000 1.110 145 D HN 0.782 nan 8.370 nan 0.000 0.477 146 C N -0.527 118.728 119.300 -0.075 0.000 3.173 146 C HA 0.469 4.934 4.460 0.008 0.000 0.310 146 C C 0.070 175.058 174.990 -0.003 0.000 1.306 146 C CA -1.304 57.693 59.018 -0.036 0.000 1.426 146 C CB 1.652 29.367 27.740 -0.043 0.000 1.800 146 C HN 0.325 nan 8.230 nan 0.000 0.470 147 N N 0.873 119.582 118.700 0.016 0.000 2.492 147 N HA 0.011 4.756 4.740 0.008 0.000 0.262 147 N C 1.001 176.552 175.510 0.070 0.000 1.202 147 N CA 0.445 53.539 53.050 0.073 0.000 0.926 147 N CB 0.611 39.107 38.487 0.015 0.000 1.078 147 N HN 0.994 nan 8.380 nan 0.000 0.454 148 Y N 3.271 123.591 120.300 0.032 0.000 2.315 148 Y HA -0.117 4.437 4.550 0.008 0.000 0.288 148 Y C 1.646 177.570 175.900 0.039 0.000 1.154 148 Y CA 1.076 59.197 58.100 0.034 0.000 1.229 148 Y CB -0.109 38.407 38.460 0.094 0.000 0.980 148 Y HN 0.467 nan 8.280 nan 0.000 0.540 149 K N 0.803 120.814 120.400 -0.649 0.000 2.283 149 K HA -0.049 4.275 4.320 0.008 0.000 0.202 149 K C 1.849 178.316 176.600 -0.222 0.000 1.048 149 K CA 1.271 57.252 56.287 -0.511 0.000 0.948 149 K CB -0.164 32.022 32.500 -0.523 0.000 0.742 149 K HN 0.452 nan 8.250 nan 0.000 0.458 150 L N 0.471 121.600 121.223 -0.157 0.000 2.156 150 L HA -0.125 4.220 4.340 0.008 0.000 0.208 150 L C 2.101 178.912 176.870 -0.099 0.000 1.095 150 L CA 0.867 55.641 54.840 -0.111 0.000 0.770 150 L CB -0.198 41.809 42.059 -0.086 0.000 0.914 150 L HN 0.187 nan 8.230 nan 0.000 0.439 151 L N -1.342 119.829 121.223 -0.087 0.000 2.270 151 L HA -0.089 4.256 4.340 0.008 0.000 0.210 151 L C 2.389 179.222 176.870 -0.062 0.000 1.104 151 L CA 0.222 55.004 54.840 -0.098 0.000 0.804 151 L CB -0.057 41.908 42.059 -0.156 0.000 0.937 151 L HN 0.022 nan 8.230 nan 0.000 0.450 152 V N -0.269 119.632 119.914 -0.023 0.000 2.307 152 V HA -0.281 3.844 4.120 0.008 0.000 0.245 152 V C 2.091 178.178 176.094 -0.011 0.000 1.045 152 V CA 1.794 64.117 62.300 0.039 0.000 1.024 152 V CB -0.430 31.430 31.823 0.063 0.000 0.651 152 V HN 0.423 nan 8.190 nan 0.000 0.449 153 D N 0.106 120.468 120.400 -0.062 0.000 2.116 153 D HA -0.209 4.436 4.640 0.008 0.000 0.193 153 D C 2.121 178.395 176.300 -0.044 0.000 0.998 153 D CA 1.519 55.479 54.000 -0.067 0.000 0.836 153 D CB -0.514 40.233 40.800 -0.087 0.000 0.951 153 D HN 0.440 nan 8.370 nan 0.000 0.449 154 N N 0.837 119.494 118.700 -0.071 0.000 2.043 154 N HA -0.147 4.598 4.740 0.008 0.000 0.193 154 N C 2.120 177.666 175.510 0.059 0.000 1.037 154 N CA 0.857 53.847 53.050 -0.101 0.000 0.851 154 N CB -0.260 38.142 38.487 -0.142 0.000 1.027 154 N HN 0.187 nan 8.380 nan 0.000 0.422 155 L N 0.367 121.623 121.223 0.054 0.000 2.201 155 L HA -0.063 4.282 4.340 0.008 0.000 0.212 155 L C 2.154 179.090 176.870 0.111 0.000 1.105 155 L CA 0.602 55.492 54.840 0.082 0.000 0.775 155 L CB -0.195 41.904 42.059 0.067 0.000 0.913 155 L HN 0.216 nan 8.230 nan 0.000 0.440 156 M N -1.046 118.609 119.600 0.092 0.000 2.618 156 M HA 0.063 4.548 4.480 0.008 0.000 0.240 156 M C 0.367 176.722 176.300 0.091 0.000 1.123 156 M CA 0.622 55.971 55.300 0.082 0.000 1.060 156 M CB -0.756 31.857 32.600 0.021 0.000 1.535 156 M HN 0.129 nan 8.290 nan 0.000 0.507 157 D N 0.446 120.927 120.400 0.134 0.000 2.391 157 D HA 0.248 4.893 4.640 0.008 0.000 0.245 157 D C 0.408 176.848 176.300 0.234 0.000 1.069 157 D CA -0.245 53.858 54.000 0.172 0.000 0.831 157 D CB 2.121 43.022 40.800 0.168 0.000 1.204 157 D HN 0.122 nan 8.370 nan 0.000 0.503 158 L N 2.860 124.169 121.223 0.143 0.000 2.446 158 L HA 0.193 4.538 4.340 0.008 0.000 0.219 158 L C 2.427 179.333 176.870 0.060 0.000 1.116 158 L CA 0.436 55.320 54.840 0.073 0.000 0.844 158 L CB 0.098 42.197 42.059 0.067 0.000 0.970 158 L HN 0.525 nan 8.230 nan 0.000 0.457 159 G N 0.021 108.908 108.800 0.145 0.000 2.509 159 G HA2 -0.232 3.733 3.960 0.008 0.000 0.218 159 G HA3 -0.232 3.733 3.960 0.008 0.000 0.218 159 G C 1.353 176.401 174.900 0.247 0.000 1.124 159 G CA 0.624 45.836 45.100 0.187 0.000 0.776 159 G HN 0.602 nan 8.290 nan 0.000 0.547 160 H N -1.167 117.999 119.070 0.161 0.000 2.575 160 H HA 0.446 5.007 4.556 0.008 0.000 0.267 160 H C 2.232 177.622 175.328 0.102 0.000 0.966 160 H CA 0.575 56.727 56.048 0.174 0.000 1.165 160 H CB -0.400 29.402 29.762 0.066 0.000 1.433 160 H HN 0.185 nan 8.280 nan 0.000 0.544 161 A N 1.655 124.228 122.820 -0.412 0.000 1.917 161 A HA -0.277 4.048 4.320 0.008 0.000 0.219 161 A C 2.463 179.970 177.584 -0.128 0.000 1.182 161 A CA 1.996 53.901 52.037 -0.221 0.000 0.633 161 A CB -0.790 18.138 19.000 -0.121 0.000 0.819 161 A HN 0.543 nan 8.150 nan 0.000 0.448 162 Q N -1.899 117.785 119.800 -0.194 0.000 2.084 162 Q HA -0.205 4.140 4.340 0.008 0.000 0.202 162 Q C 1.749 177.484 176.000 -0.443 0.000 0.978 162 Q CA 2.063 57.645 55.803 -0.368 0.000 0.844 162 Q CB -0.160 28.237 28.738 -0.570 0.000 0.898 162 Q HN 0.850 nan 8.270 nan 0.000 0.426 163 Y N -1.856 118.453 120.300 0.015 0.000 2.436 163 Y HA 0.009 4.565 4.550 0.009 0.000 0.288 163 Y C 2.009 177.896 175.900 -0.021 0.000 1.112 163 Y CA 0.286 58.394 58.100 0.012 0.000 1.220 163 Y CB 0.326 38.800 38.460 0.023 0.000 1.073 163 Y HN -0.070 nan 8.280 nan 0.000 0.552 164 V N -1.016 118.921 119.914 0.040 0.000 2.575 164 V HA -0.103 4.022 4.120 0.008 0.000 0.242 164 V C 0.872 176.848 176.094 -0.195 0.000 1.045 164 V CA 1.239 63.469 62.300 -0.117 0.000 1.065 164 V CB -0.269 31.434 31.823 -0.200 0.000 0.717 164 V HN 0.415 nan 8.190 nan 0.000 0.467 165 H N 1.037 120.153 119.070 0.078 0.000 2.503 165 H HA 0.237 4.799 4.556 0.009 0.000 0.296 165 H C 1.830 177.171 175.328 0.022 0.000 1.097 165 H CA -0.202 55.881 56.048 0.059 0.000 1.055 165 H CB -0.113 29.666 29.762 0.028 0.000 1.580 165 H HN 0.529 nan 8.280 nan 0.000 0.546 166 R N 0.432 120.975 120.500 0.072 0.000 2.133 166 R HA -0.134 4.211 4.340 0.008 0.000 0.247 166 R C 1.986 178.317 176.300 0.052 0.000 1.151 166 R CA 1.378 57.490 56.100 0.021 0.000 0.971 166 R CB -0.583 29.718 30.300 0.001 0.000 0.866 166 R HN 0.135 nan 8.270 nan 0.000 0.447 167 A N 0.448 123.340 122.820 0.120 0.000 2.024 167 A HA -0.193 4.131 4.320 0.008 0.000 0.220 167 A C 1.667 179.307 177.584 0.092 0.000 1.164 167 A CA 1.819 53.957 52.037 0.167 0.000 0.643 167 A CB -0.513 18.666 19.000 0.298 0.000 0.806 167 A HN 0.645 nan 8.150 nan 0.000 0.451 168 N N -1.893 116.825 118.700 0.030 0.000 2.905 168 N HA 0.328 5.073 4.740 0.008 0.000 0.237 168 N C 0.437 175.878 175.510 -0.115 0.000 1.017 168 N CA 0.355 53.308 53.050 -0.162 0.000 1.127 168 N CB 0.375 38.736 38.487 -0.210 0.000 1.608 168 N HN 0.282 nan 8.380 nan 0.000 0.522 169 A N 1.584 124.374 122.820 -0.051 0.000 2.309 169 A HA 0.406 4.731 4.320 0.008 0.000 0.290 169 A C -0.637 176.907 177.584 -0.066 0.000 1.206 169 A CA 0.033 52.034 52.037 -0.060 0.000 0.850 169 A CB 0.242 19.219 19.000 -0.038 0.000 1.118 169 A HN 0.446 nan 8.150 nan 0.000 0.523 170 Q N 1.118 120.861 119.800 -0.095 0.000 2.472 170 Q HA 0.747 5.092 4.340 0.008 0.000 0.281 170 Q C -0.757 175.162 176.000 -0.135 0.000 0.997 170 Q CA -0.516 55.215 55.803 -0.118 0.000 0.828 170 Q CB 1.646 30.325 28.738 -0.097 0.000 1.443 170 Q HN 0.716 nan 8.270 nan 0.000 0.390 171 T N -1.894 112.557 114.554 -0.172 0.000 2.606 171 T HA 0.577 4.932 4.350 0.008 0.000 0.289 171 T C -1.118 173.431 174.700 -0.252 0.000 1.113 171 T CA 0.090 62.068 62.100 -0.202 0.000 1.106 171 T CB 1.023 69.751 68.868 -0.232 0.000 1.611 171 T HN 0.831 nan 8.240 nan 0.000 0.471 172 D N -0.871 119.328 120.400 -0.336 0.000 3.091 172 D HA 0.399 5.044 4.640 0.008 0.000 0.306 172 D C -0.470 175.540 176.300 -0.483 0.000 1.660 172 D CA -0.231 53.547 54.000 -0.371 0.000 0.795 172 D CB -0.321 40.375 40.800 -0.173 0.000 1.331 172 D HN 0.875 nan 8.370 nan 0.000 0.490 173 A N 0.124 122.538 122.820 -0.677 0.000 2.343 173 A HA 0.679 5.004 4.320 0.008 0.000 0.308 173 A C -1.005 176.179 177.584 -0.667 0.000 1.092 173 A CA -0.629 51.109 52.037 -0.499 0.000 0.751 173 A CB 0.731 19.574 19.000 -0.262 0.000 1.203 173 A HN 0.058 nan 8.150 nan 0.000 0.452 174 F N 0.693 120.644 119.950 0.000 0.000 2.817 174 F HA 0.222 4.754 4.527 0.009 0.000 0.319 174 F C 0.990 176.795 175.800 0.007 0.000 1.136 174 F CA -0.186 57.820 58.000 0.010 0.000 1.177 174 F CB 0.784 39.798 39.000 0.023 0.000 1.088 174 F HN 0.633 nan 8.300 nan 0.000 0.520 175 D N 0.151 120.614 120.400 0.105 0.000 2.423 175 D HA 0.177 4.821 4.640 0.008 0.000 0.208 175 D C 0.450 176.772 176.300 0.037 0.000 1.068 175 D CA 0.526 54.568 54.000 0.069 0.000 0.860 175 D CB 0.517 41.343 40.800 0.043 0.000 0.992 175 D HN 0.013 nan 8.370 nan 0.000 0.504 176 R N 0.580 121.090 120.500 0.016 0.000 2.388 176 R HA 0.557 4.902 4.340 0.008 0.000 0.314 176 R C -1.233 175.071 176.300 0.008 0.000 0.959 176 R CA -0.708 55.392 56.100 0.001 0.000 0.851 176 R CB 1.350 31.635 30.300 -0.026 0.000 1.168 176 R HN 0.040 nan 8.270 nan 0.000 0.472 177 L N -0.358 120.879 121.223 0.022 0.000 2.740 177 L HA 0.310 4.655 4.340 0.008 0.000 0.250 177 L C -0.847 176.044 176.870 0.034 0.000 0.997 177 L CA -0.693 54.166 54.840 0.031 0.000 0.968 177 L CB 1.321 43.414 42.059 0.057 0.000 1.248 177 L HN 0.552 nan 8.230 nan 0.000 0.476 178 E N 1.498 121.715 120.200 0.028 0.000 2.267 178 E HA 0.433 4.788 4.350 0.008 0.000 0.241 178 E C -0.723 175.902 176.600 0.042 0.000 0.950 178 E CA -0.777 55.642 56.400 0.032 0.000 0.776 178 E CB 1.530 31.245 29.700 0.026 0.000 1.207 178 E HN 0.604 nan 8.360 nan 0.000 0.436 179 R N 3.231 123.760 120.500 0.047 0.000 2.229 179 R HA 0.098 4.443 4.340 0.008 0.000 0.328 179 R C -0.487 175.844 176.300 0.051 0.000 1.009 179 R CA -0.442 55.692 56.100 0.057 0.000 0.864 179 R CB 0.898 31.235 30.300 0.060 0.000 1.085 179 R HN 0.655 nan 8.270 nan 0.000 0.453 180 E N 3.122 123.356 120.200 0.056 0.000 2.174 180 E HA 0.256 4.611 4.350 0.008 0.000 0.282 180 E C -1.054 175.574 176.600 0.048 0.000 0.992 180 E CA -0.886 55.542 56.400 0.047 0.000 0.803 180 E CB 1.873 31.599 29.700 0.045 0.000 1.090 180 E HN 0.146 nan 8.360 nan 0.000 0.396 181 V N 5.528 125.466 119.914 0.039 0.000 2.370 181 V HA 0.291 4.416 4.120 0.008 0.000 0.279 181 V C -0.038 176.078 176.094 0.036 0.000 1.029 181 V CA -0.586 61.737 62.300 0.039 0.000 0.870 181 V CB 0.734 32.573 31.823 0.027 0.000 0.984 181 V HN 0.692 nan 8.190 nan 0.000 0.451 182 I N 5.485 126.081 120.570 0.044 0.000 2.330 182 I HA 0.390 4.564 4.170 0.008 0.000 0.289 182 I C -0.366 175.784 176.117 0.056 0.000 1.001 182 I CA -0.685 60.640 61.300 0.042 0.000 1.193 182 I CB 1.820 39.842 38.000 0.037 0.000 1.345 182 I HN 0.260 nan 8.210 nan 0.000 0.461 183 V N 6.133 126.077 119.914 0.051 0.000 2.383 183 V HA 0.592 4.717 4.120 0.008 0.000 0.275 183 V C 0.734 176.871 176.094 0.071 0.000 1.036 183 V CA -0.121 62.219 62.300 0.066 0.000 0.889 183 V CB 1.008 32.859 31.823 0.047 0.000 0.985 183 V HN 0.954 nan 8.190 nan 0.000 0.459 184 G N 2.829 111.688 108.800 0.099 0.000 3.122 184 G HA2 0.351 4.315 3.960 0.008 0.000 0.180 184 G HA3 0.351 4.315 3.960 0.008 0.000 0.180 184 G C -1.092 173.868 174.900 0.100 0.000 1.279 184 G CA -0.295 44.854 45.100 0.082 0.000 0.987 184 G HN 0.524 nan 8.290 nan 0.000 0.589 185 D N -0.080 120.369 120.400 0.081 0.000 2.412 185 D HA 0.439 5.084 4.640 0.008 0.000 0.224 185 D C 1.140 177.492 176.300 0.086 0.000 1.093 185 D CA 0.665 54.716 54.000 0.084 0.000 0.850 185 D CB 0.623 41.456 40.800 0.054 0.000 1.046 185 D HN 0.930 nan 8.370 nan 0.000 0.507 186 G N 3.808 112.692 108.800 0.140 0.000 2.166 186 G HA2 -0.285 3.680 3.960 0.008 0.000 0.260 186 G HA3 -0.285 3.680 3.960 0.008 0.000 0.260 186 G C 0.327 175.211 174.900 -0.027 0.000 0.986 186 G CA 0.789 45.931 45.100 0.069 0.000 0.683 186 G HN 0.577 nan 8.290 nan 0.000 0.527 187 E N -0.763 119.526 120.200 0.149 0.000 2.321 187 E HA 0.683 5.038 4.350 0.008 0.000 0.278 187 E C -0.931 175.852 176.600 0.306 0.000 0.902 187 E CA -0.994 55.499 56.400 0.155 0.000 0.758 187 E CB 1.503 31.226 29.700 0.038 0.000 1.213 187 E HN 0.248 nan 8.360 nan 0.000 0.426 188 I N 3.122 123.941 120.570 0.415 0.000 2.607 188 I HA 0.280 4.455 4.170 0.008 0.000 0.290 188 I C -0.823 175.430 176.117 0.227 0.000 1.129 188 I CA -0.653 60.825 61.300 0.296 0.000 1.042 188 I CB 2.210 40.374 38.000 0.273 0.000 1.242 188 I HN 0.470 nan 8.210 nan 0.000 0.421 189 Q N 4.326 124.207 119.800 0.135 0.000 2.353 189 Q HA 0.775 5.120 4.340 0.008 0.000 0.268 189 Q C -0.959 175.095 176.000 0.089 0.000 1.045 189 Q CA -0.917 54.951 55.803 0.107 0.000 0.811 189 Q CB 3.142 31.916 28.738 0.060 0.000 1.305 189 Q HN 0.734 nan 8.270 nan 0.000 0.447 190 A N 3.653 126.532 122.820 0.099 0.000 2.285 190 A HA 0.608 4.932 4.320 0.008 0.000 0.310 190 A C -0.855 176.791 177.584 0.102 0.000 1.266 190 A CA -0.552 51.539 52.037 0.090 0.000 0.832 190 A CB 0.386 19.441 19.000 0.092 0.000 1.163 190 A HN 0.667 nan 8.150 nan 0.000 0.499 191 L N 2.464 123.743 121.223 0.094 0.000 2.307 191 L HA 0.731 5.076 4.340 0.008 0.000 0.284 191 L C -0.328 176.623 176.870 0.136 0.000 1.023 191 L CA -0.563 54.349 54.840 0.120 0.000 0.810 191 L CB 1.811 43.926 42.059 0.094 0.000 1.231 191 L HN 0.766 nan 8.230 nan 0.000 0.423 192 M N 4.626 124.336 119.600 0.183 0.000 2.213 192 M HA 0.346 4.830 4.480 0.008 0.000 0.286 192 M C -1.222 175.185 176.300 0.178 0.000 1.008 192 M CA -0.373 55.015 55.300 0.147 0.000 0.937 192 M CB 1.676 34.343 32.600 0.112 0.000 1.600 192 M HN 0.411 nan 8.290 nan 0.000 0.450 193 K N 5.917 126.373 120.400 0.093 0.000 2.394 193 K HA 0.523 4.847 4.320 0.008 0.000 0.260 193 K C -1.705 174.800 176.600 -0.159 0.000 0.967 193 K CA -0.478 55.759 56.287 -0.083 0.000 0.855 193 K CB 1.106 33.601 32.500 -0.008 0.000 1.101 193 K HN 0.937 nan 8.250 nan 0.000 0.433 194 I N 7.076 127.503 120.570 -0.239 0.000 2.371 194 I HA 0.371 4.546 4.170 0.008 0.000 0.282 194 I C -2.306 173.667 176.117 -0.240 0.000 1.031 194 I CA -2.644 58.546 61.300 -0.184 0.000 1.180 194 I CB 1.265 39.187 38.000 -0.130 0.000 1.336 194 I HN 0.520 nan 8.210 nan 0.000 0.467 195 P HA 0.128 nan 4.420 nan 0.000 0.267 195 P C 0.585 177.797 177.300 -0.147 0.000 1.205 195 P CA 0.782 63.769 63.100 -0.188 0.000 0.765 195 P CB 0.935 32.557 31.700 -0.129 0.000 0.828 196 G N 2.119 110.832 108.800 -0.146 0.000 2.147 196 G HA2 -0.167 3.798 3.960 0.008 0.000 0.244 196 G HA3 -0.167 3.798 3.960 0.008 0.000 0.244 196 G C 0.519 175.349 174.900 -0.117 0.000 1.005 196 G CA -0.212 44.821 45.100 -0.112 0.000 0.713 196 G HN 0.893 nan 8.290 nan 0.000 0.515 197 G N -0.425 108.287 108.800 -0.146 0.000 2.442 197 G HA2 0.501 4.465 3.960 0.008 0.000 0.249 197 G HA3 0.501 4.465 3.960 0.008 0.000 0.249 197 G C 0.283 175.116 174.900 -0.112 0.000 1.263 197 G CA 0.607 45.627 45.100 -0.134 0.000 0.846 197 G HN 0.535 nan 8.290 nan 0.000 0.555 198 T N 4.744 119.239 114.554 -0.100 0.000 2.737 198 T HA 0.342 4.697 4.350 0.008 0.000 0.296 198 T C -1.359 173.287 174.700 -0.090 0.000 0.922 198 T CA -0.542 61.505 62.100 -0.089 0.000 1.079 198 T CB 1.123 69.940 68.868 -0.086 0.000 0.892 198 T HN 0.508 nan 8.240 nan 0.000 0.514 199 P HA 0.188 nan 4.420 nan 0.000 0.270 199 P C -0.058 177.184 177.300 -0.097 0.000 1.223 199 P CA -0.418 62.628 63.100 -0.089 0.000 0.785 199 P CB 0.607 32.258 31.700 -0.081 0.000 0.923 200 S N 0.164 115.798 115.700 -0.111 0.000 2.606 200 S HA -0.010 4.465 4.470 0.008 0.000 0.257 200 S C 1.487 176.026 174.600 -0.102 0.000 1.327 200 S CA -0.518 57.611 58.200 -0.119 0.000 0.984 200 S CB 0.548 63.674 63.200 -0.123 0.000 0.941 200 S HN 0.478 nan 8.310 nan 0.000 0.576 201 V N 1.025 120.878 119.914 -0.101 0.000 2.548 201 V HA -0.071 4.054 4.120 0.008 0.000 0.249 201 V C 1.578 177.660 176.094 -0.020 0.000 1.055 201 V CA 1.468 63.729 62.300 -0.065 0.000 1.065 201 V CB -0.523 31.258 31.823 -0.069 0.000 0.681 201 V HN 0.663 nan 8.190 nan 0.000 0.462 202 L N -0.553 120.671 121.223 0.001 0.000 2.068 202 L HA -0.005 4.340 4.340 0.008 0.000 0.204 202 L C 2.474 179.396 176.870 0.086 0.000 1.076 202 L CA 2.199 57.114 54.840 0.124 0.000 0.753 202 L CB -1.377 40.826 42.059 0.240 0.000 0.910 202 L HN 0.338 nan 8.230 nan 0.000 0.439 203 M N -0.828 118.642 119.600 -0.217 0.000 2.476 203 M HA -0.058 4.426 4.480 0.008 0.000 0.262 203 M C 2.235 178.488 176.300 -0.078 0.000 1.079 203 M CA 1.079 56.124 55.300 -0.425 0.000 1.104 203 M CB -0.464 31.792 32.600 -0.573 0.000 1.409 203 M HN 0.222 nan 8.290 nan 0.000 0.467 204 A N 1.258 124.051 122.820 -0.044 0.000 1.898 204 A HA -0.126 4.199 4.320 0.008 0.000 0.216 204 A C 2.098 179.665 177.584 -0.029 0.000 1.181 204 A CA 1.370 53.386 52.037 -0.035 0.000 0.620 204 A CB -0.419 18.551 19.000 -0.051 0.000 0.819 204 A HN 0.423 nan 8.150 nan 0.000 0.442 205 K N -1.226 119.140 120.400 -0.057 0.000 2.360 205 K HA -0.107 4.218 4.320 0.008 0.000 0.201 205 K C 0.024 176.382 176.600 -0.403 0.000 1.046 205 K CA 1.067 57.205 56.287 -0.249 0.000 0.940 205 K CB -0.257 32.015 32.500 -0.380 0.000 0.748 205 K HN 0.573 nan 8.250 nan 0.000 0.465 206 F N 0.264 120.174 119.950 -0.067 0.000 2.684 206 F HA 0.220 4.754 4.527 0.011 0.000 0.298 206 F C 0.009 175.782 175.800 -0.045 0.000 1.120 206 F CA -0.600 57.374 58.000 -0.044 0.000 1.332 206 F CB 0.269 39.244 39.000 -0.042 0.000 0.986 206 F HN -0.155 nan 8.300 nan 0.000 0.524 207 L N -0.006 121.254 121.223 0.062 0.000 2.334 207 L HA 0.501 4.846 4.340 0.008 0.000 0.276 207 L C 1.059 177.935 176.870 0.010 0.000 1.014 207 L CA -0.346 54.516 54.840 0.036 0.000 0.815 207 L CB 1.550 43.617 42.059 0.013 0.000 1.268 207 L HN 0.010 nan 8.230 nan 0.000 0.428 208 R N 1.982 122.491 120.500 0.016 0.000 2.041 208 R HA 0.488 4.833 4.340 0.008 0.000 0.221 208 R C -0.213 176.086 176.300 -0.002 0.000 1.196 208 R CA 0.529 56.632 56.100 0.005 0.000 0.969 208 R CB 0.073 30.380 30.300 0.012 0.000 0.858 208 R HN 0.759 nan 8.270 nan 0.000 0.444 209 G N -0.830 107.971 108.800 0.002 0.000 1.853 209 G HA2 0.403 4.368 3.960 0.008 0.000 0.225 209 G HA3 0.403 4.368 3.960 0.008 0.000 0.225 209 G C -0.768 174.132 174.900 -0.000 0.000 1.960 209 G CA -0.113 44.985 45.100 -0.003 0.000 0.909 209 G HN 0.365 nan 8.290 nan 0.000 0.599 210 A N 2.145 124.964 122.820 -0.002 0.000 2.604 210 A HA 0.328 4.653 4.320 0.008 0.000 0.206 210 A C 0.288 177.868 177.584 -0.006 0.000 1.959 210 A CA -0.484 51.553 52.037 -0.000 0.000 1.535 210 A CB -0.745 18.260 19.000 0.009 0.000 0.924 210 A HN 0.633 nan 8.150 nan 0.000 0.640 211 N N 1.298 119.989 118.700 -0.015 0.000 2.301 211 N HA 0.237 4.981 4.740 0.008 0.000 0.267 211 N C -0.612 174.881 175.510 -0.028 0.000 1.304 211 N CA 1.180 54.215 53.050 -0.026 0.000 0.851 211 N CB 0.332 38.800 38.487 -0.033 0.000 1.070 211 N HN 0.295 nan 8.380 nan 0.000 0.483 212 T N 2.732 117.264 114.554 -0.035 0.000 3.172 212 T HA 0.194 4.549 4.350 0.008 0.000 0.320 212 T C -2.682 171.984 174.700 -0.055 0.000 1.085 212 T CA -1.010 61.069 62.100 -0.036 0.000 1.052 212 T CB 2.150 71.005 68.868 -0.021 0.000 1.107 212 T HN 0.297 nan 8.240 nan 0.000 0.458 213 P HA 0.096 nan 4.420 nan 0.000 0.237 213 P C 0.020 177.267 177.300 -0.088 0.000 1.149 213 P CA 0.539 63.593 63.100 -0.076 0.000 1.254 213 P CB 0.051 31.715 31.700 -0.060 0.000 1.382 214 V N 3.191 123.026 119.914 -0.131 0.000 5.767 214 V HA 0.011 4.136 4.120 0.008 0.000 0.590 214 V C -1.033 174.910 176.094 -0.251 0.000 1.738 214 V CA 0.006 62.209 62.300 -0.161 0.000 3.142 214 V CB -0.488 31.291 31.823 -0.073 0.000 0.117 214 V HN 0.601 nan 8.190 nan 0.000 0.528 215 D N 0.897 121.081 120.400 -0.361 0.000 3.216 215 D HA 0.606 5.251 4.640 0.008 0.000 0.348 215 D C -0.393 175.586 176.300 -0.535 0.000 1.407 215 D CA 0.688 54.419 54.000 -0.450 0.000 0.744 215 D CB 1.068 41.772 40.800 -0.160 0.000 1.264 215 D HN 1.048 nan 8.370 nan 0.000 0.543 216 A N 0.525 122.850 122.820 -0.825 0.000 2.488 216 A HA 0.592 4.917 4.320 0.008 0.000 0.295 216 A C -1.673 175.585 177.584 -0.544 0.000 1.045 216 A CA -0.795 50.955 52.037 -0.479 0.000 0.703 216 A CB 1.711 20.557 19.000 -0.257 0.000 1.271 216 A HN 0.191 nan 8.150 nan 0.000 0.400 217 W N 1.665 122.991 121.300 0.043 0.000 2.819 217 W HA 0.532 5.195 4.660 0.005 0.000 0.337 217 W C -0.524 176.045 176.519 0.083 0.000 1.077 217 W CA -0.717 56.695 57.345 0.112 0.000 1.226 217 W CB 2.294 31.932 29.460 0.296 0.000 1.419 217 W HN 0.744 nan 8.180 nan 0.000 0.502 218 N N 2.409 121.314 118.700 0.340 0.000 2.607 218 N HA 0.147 4.892 4.740 0.008 0.000 0.271 218 N C -1.505 174.166 175.510 0.267 0.000 1.142 218 N CA 0.026 53.216 53.050 0.233 0.000 0.810 218 N CB 0.905 39.467 38.487 0.125 0.000 1.306 218 N HN 0.300 nan 8.380 nan 0.000 0.536 219 D N 2.048 122.647 120.400 0.332 0.000 2.423 219 D HA 0.558 5.202 4.640 0.008 0.000 0.235 219 D C -0.270 176.169 176.300 0.233 0.000 1.011 219 D CA -0.306 53.852 54.000 0.264 0.000 0.963 219 D CB 2.656 43.600 40.800 0.240 0.000 1.349 219 D HN 0.446 nan 8.370 nan 0.000 0.508 220 I N -0.105 120.574 120.570 0.181 0.000 2.722 220 I HA 0.290 4.465 4.170 0.008 0.000 0.292 220 I C -1.527 174.690 176.117 0.167 0.000 1.267 220 I CA -0.656 60.756 61.300 0.187 0.000 1.036 220 I CB 2.159 40.273 38.000 0.190 0.000 1.281 220 I HN 0.123 nan 8.210 nan 0.000 0.423 221 R N 6.121 126.720 120.500 0.165 0.000 2.494 221 R HA 0.369 4.714 4.340 0.008 0.000 0.305 221 R C -2.194 174.248 176.300 0.237 0.000 0.959 221 R CA -0.554 55.636 56.100 0.150 0.000 0.864 221 R CB 1.524 31.846 30.300 0.036 0.000 1.159 221 R HN 0.686 nan 8.270 nan 0.000 0.446 222 W N 5.638 126.987 121.300 0.082 0.000 2.573 222 W HA 0.451 5.115 4.660 0.008 0.000 0.326 222 W C -1.357 175.221 176.519 0.099 0.000 1.049 222 W CA -0.557 56.857 57.345 0.115 0.000 1.220 222 W CB 1.376 30.900 29.460 0.106 0.000 1.373 222 W HN 0.459 nan 8.180 nan 0.000 0.507 223 N N 4.506 122.739 118.700 -0.779 0.000 2.272 223 N HA 0.166 4.911 4.740 0.008 0.000 0.305 223 N C -1.174 173.488 175.510 -1.414 0.000 1.103 223 N CA -0.903 51.626 53.050 -0.869 0.000 0.791 223 N CB 2.077 40.365 38.487 -0.331 0.000 1.356 223 N HN 0.565 nan 8.380 nan 0.000 0.486 224 K N 1.778 121.507 120.400 -1.118 0.000 2.369 224 K HA -0.209 4.116 4.320 0.008 0.000 0.245 224 K C 0.271 176.645 176.600 -0.377 0.000 1.112 224 K CA 0.507 56.406 56.287 -0.647 0.000 1.179 224 K CB -0.338 32.019 32.500 -0.239 0.000 0.734 224 K HN 0.456 nan 8.250 nan 0.000 0.502 225 V N 0.970 120.904 119.914 0.034 0.000 0.652 225 V HA -0.396 3.729 4.120 0.008 0.000 0.092 225 V C 0.271 176.709 176.094 0.574 0.000 1.294 225 V CA 1.856 64.370 62.300 0.356 0.000 3.220 225 V CB -1.578 30.290 31.823 0.076 0.000 0.454 225 V HN 1.109 nan 8.190 nan 0.000 0.449 226 S N 0.061 115.952 115.700 0.318 0.000 2.686 226 S HA 0.802 5.276 4.470 0.008 0.000 0.223 226 S C -0.518 174.276 174.600 0.324 0.000 0.885 226 S CA 0.492 58.970 58.200 0.462 0.000 1.115 226 S CB 1.011 64.555 63.200 0.573 0.000 1.459 226 S HN 2.132 nan 8.310 nan 0.000 0.444 227 A N 1.967 124.899 122.820 0.188 0.000 2.304 227 A HA 0.894 5.219 4.320 0.008 0.000 0.314 227 A C -0.493 177.316 177.584 0.375 0.000 1.187 227 A CA -0.504 51.723 52.037 0.317 0.000 0.810 227 A CB 0.845 20.086 19.000 0.403 0.000 1.183 227 A HN 0.595 nan 8.150 nan 0.000 0.487 228 M N 1.858 121.763 119.600 0.509 0.000 2.591 228 M HA 0.618 5.103 4.480 0.008 0.000 0.306 228 M C -1.277 175.344 176.300 0.535 0.000 1.190 228 M CA -0.739 54.841 55.300 0.467 0.000 0.889 228 M CB 2.493 35.356 32.600 0.439 0.000 1.728 228 M HN 0.563 nan 8.290 nan 0.000 0.458 229 L N 3.364 124.781 121.223 0.323 0.000 2.439 229 L HA 0.590 4.935 4.340 0.008 0.000 0.270 229 L C -1.078 175.938 176.870 0.243 0.000 0.972 229 L CA -0.258 54.736 54.840 0.257 0.000 0.836 229 L CB 1.320 43.312 42.059 -0.111 0.000 1.255 229 L HN 0.850 nan 8.230 nan 0.000 0.404 230 N N 3.502 122.394 118.700 0.320 0.000 2.530 230 N HA 0.561 5.305 4.740 0.008 0.000 0.283 230 N C -1.399 174.312 175.510 0.335 0.000 1.238 230 N CA -0.460 52.769 53.050 0.298 0.000 0.971 230 N CB 1.000 39.661 38.487 0.289 0.000 1.195 230 N HN 0.435 nan 8.380 nan 0.000 0.583 231 F N 0.136 120.170 119.950 0.140 0.000 2.745 231 F HA 0.516 5.049 4.527 0.010 0.000 0.343 231 F C -1.779 174.120 175.800 0.165 0.000 1.196 231 F CA -1.053 57.024 58.000 0.127 0.000 1.021 231 F CB 0.833 39.854 39.000 0.034 0.000 1.297 231 F HN 0.316 nan 8.300 nan 0.000 0.486 232 I N 5.862 126.306 120.570 -0.209 0.000 2.355 232 I HA 0.732 4.906 4.170 0.008 0.000 0.288 232 I C -0.131 175.803 176.117 -0.306 0.000 0.999 232 I CA -0.520 60.696 61.300 -0.139 0.000 1.163 232 I CB 0.647 38.650 38.000 0.004 0.000 1.316 232 I HN 0.721 nan 8.210 nan 0.000 0.454 233 A N 5.713 128.396 122.820 -0.228 0.000 2.593 233 A HA 0.888 5.213 4.320 0.008 0.000 0.290 233 A C -1.568 176.110 177.584 0.156 0.000 1.126 233 A CA -0.656 51.328 52.037 -0.088 0.000 0.695 233 A CB 2.484 21.305 19.000 -0.298 0.000 1.290 233 A HN 0.420 nan 8.150 nan 0.000 0.414 234 V N -0.576 119.440 119.914 0.169 0.000 2.971 234 V HA 0.871 4.996 4.120 0.008 0.000 0.309 234 V C -0.492 175.728 176.094 0.211 0.000 1.130 234 V CA 0.319 62.694 62.300 0.125 0.000 0.964 234 V CB 1.803 33.620 31.823 -0.010 0.000 1.029 234 V HN 2.228 nan 8.190 nan 0.000 0.427 235 A N 5.760 128.692 122.820 0.185 0.000 2.532 235 A HA 0.957 5.282 4.320 0.008 0.000 0.290 235 A C -2.692 174.946 177.584 0.090 0.000 1.143 235 A CA -1.410 50.752 52.037 0.209 0.000 0.728 235 A CB 1.741 20.985 19.000 0.406 0.000 1.317 235 A HN 0.582 nan 8.150 nan 0.000 0.414 236 P HA -0.034 nan 4.420 nan 0.000 0.212 236 P C 0.822 178.140 177.300 0.029 0.000 1.180 236 P CA 1.856 64.984 63.100 0.046 0.000 0.906 236 P CB 0.529 32.260 31.700 0.052 0.000 0.782 237 E N -2.754 117.474 120.200 0.047 0.000 3.245 237 E HA 0.239 4.594 4.350 0.008 0.000 0.225 237 E C 0.940 177.569 176.600 0.048 0.000 1.199 237 E CA 0.170 56.587 56.400 0.028 0.000 1.004 237 E CB -0.458 29.257 29.700 0.025 0.000 3.119 237 E HN -0.021 nan 8.360 nan 0.000 0.560 238 G N 1.936 110.776 108.800 0.067 0.000 3.936 238 G HA2 0.187 4.151 3.960 0.008 0.000 0.296 238 G HA3 0.187 4.151 3.960 0.008 0.000 0.296 238 G C -0.025 174.953 174.900 0.131 0.000 1.121 238 G CA 0.256 45.411 45.100 0.091 0.000 0.899 238 G HN 0.282 nan 8.290 nan 0.000 0.542 239 T N 0.318 114.969 114.554 0.162 0.000 2.910 239 T HA 0.539 4.894 4.350 0.008 0.000 0.293 239 T C -2.126 172.706 174.700 0.219 0.000 1.015 239 T CA -1.535 60.660 62.100 0.159 0.000 1.094 239 T CB 2.108 71.062 68.868 0.142 0.000 0.968 239 T HN 0.032 nan 8.240 nan 0.000 0.521 240 P HA 0.231 nan 4.420 nan 0.000 0.274 240 P C 0.583 177.776 177.300 -0.178 0.000 1.231 240 P CA -0.611 62.486 63.100 -0.005 0.000 0.790 240 P CB 1.058 32.741 31.700 -0.029 0.000 0.951 241 K N 1.098 121.179 120.400 -0.533 0.000 2.144 241 K HA -0.235 4.090 4.320 0.008 0.000 0.209 241 K C 1.626 178.044 176.600 -0.304 0.000 1.047 241 K CA 2.035 57.861 56.287 -0.768 0.000 0.927 241 K CB -0.167 31.751 32.500 -0.970 0.000 0.716 241 K HN 0.478 nan 8.250 nan 0.000 0.454 242 E N 0.525 120.598 120.200 -0.212 0.000 2.153 242 E HA -0.139 4.216 4.350 0.008 0.000 0.194 242 E C 1.257 177.888 176.600 0.051 0.000 0.988 242 E CA 0.932 57.289 56.400 -0.072 0.000 0.811 242 E CB 0.067 29.730 29.700 -0.063 0.000 0.746 242 E HN 0.240 nan 8.360 nan 0.000 0.466 243 Q N 0.317 120.142 119.800 0.042 0.000 2.201 243 Q HA 0.195 4.540 4.340 0.008 0.000 0.217 243 Q C 0.009 176.090 176.000 0.135 0.000 0.860 243 Q CA 0.003 55.858 55.803 0.087 0.000 0.984 243 Q CB 0.451 29.227 28.738 0.063 0.000 1.095 243 Q HN 0.214 nan 8.270 nan 0.000 0.477 244 S N -0.746 115.070 115.700 0.193 0.000 2.713 244 S HA 0.598 5.072 4.470 0.008 0.000 0.283 244 S C 0.290 175.062 174.600 0.285 0.000 1.161 244 S CA -0.768 57.580 58.200 0.246 0.000 0.999 244 S CB 1.342 64.723 63.200 0.302 0.000 1.039 244 S HN 0.183 nan 8.310 nan 0.000 0.548 245 I N 3.577 124.238 120.570 0.153 0.000 2.337 245 I HA 0.326 4.500 4.170 0.008 0.000 0.291 245 I C 0.408 176.557 176.117 0.054 0.000 1.046 245 I CA -0.118 61.187 61.300 0.007 0.000 1.324 245 I CB -0.001 37.885 38.000 -0.189 0.000 1.409 245 I HN 0.760 nan 8.210 nan 0.000 0.494 246 H N 3.275 122.394 119.070 0.082 0.000 2.990 246 H HA 0.545 5.109 4.556 0.012 0.000 0.336 246 H C -1.712 173.780 175.328 0.272 0.000 1.306 246 H CA -0.996 55.075 56.048 0.039 0.000 1.118 246 H CB 1.771 31.363 29.762 -0.284 0.000 1.856 246 H HN 0.366 nan 8.280 nan 0.000 0.538 247 S N 0.572 116.435 115.700 0.272 0.000 2.557 247 S HA 0.498 4.972 4.470 0.008 0.000 0.291 247 S C -0.989 173.760 174.600 0.248 0.000 1.116 247 S CA -0.857 57.487 58.200 0.240 0.000 0.992 247 S CB 0.953 64.286 63.200 0.221 0.000 1.028 247 S HN 0.603 nan 8.310 nan 0.000 0.484 248 R N 2.685 123.338 120.500 0.255 0.000 2.215 248 R HA 0.472 4.817 4.340 0.008 0.000 0.336 248 R C 0.349 176.757 176.300 0.180 0.000 0.996 248 R CA -0.517 55.721 56.100 0.230 0.000 0.847 248 R CB 1.428 31.813 30.300 0.141 0.000 1.127 248 R HN 0.648 nan 8.270 nan 0.000 0.465 249 G N 1.854 110.796 108.800 0.236 0.000 2.319 249 G HA2 0.178 4.142 3.960 0.008 0.000 0.308 249 G HA3 0.178 4.142 3.960 0.008 0.000 0.308 249 G C -0.243 174.794 174.900 0.228 0.000 1.117 249 G CA -0.257 44.976 45.100 0.221 0.000 0.903 249 G HN 0.357 nan 8.290 nan 0.000 0.436 250 T N 3.173 117.778 114.554 0.085 0.000 2.780 250 T HA 0.313 4.668 4.350 0.008 0.000 0.294 250 T C -0.426 174.225 174.700 -0.082 0.000 0.949 250 T CA 0.145 62.355 62.100 0.183 0.000 1.074 250 T CB 0.266 69.197 68.868 0.105 0.000 0.910 250 T HN 0.500 nan 8.240 nan 0.000 0.501 251 H N 3.741 123.069 119.070 0.429 0.000 3.108 251 H HA 0.359 4.920 4.556 0.008 0.000 0.301 251 H C -0.660 174.919 175.328 0.419 0.000 1.139 251 H CA -0.338 56.016 56.048 0.510 0.000 1.552 251 H CB 0.687 30.729 29.762 0.467 0.000 1.663 251 H HN 0.473 nan 8.280 nan 0.000 0.517 252 I N 4.165 125.016 120.570 0.468 0.000 2.465 252 I HA 0.296 4.471 4.170 0.008 0.000 0.291 252 I C -0.282 176.090 176.117 0.426 0.000 1.014 252 I CA -0.659 60.848 61.300 0.345 0.000 1.093 252 I CB 2.344 40.395 38.000 0.085 0.000 1.267 252 I HN 0.177 nan 8.210 nan 0.000 0.431 253 L N 5.265 126.689 121.223 0.336 0.000 2.334 253 L HA 0.646 4.990 4.340 0.008 0.000 0.276 253 L C -0.401 176.675 176.870 0.343 0.000 1.014 253 L CA -0.380 54.640 54.840 0.301 0.000 0.815 253 L CB 2.099 44.292 42.059 0.224 0.000 1.268 253 L HN 0.518 nan 8.230 nan 0.000 0.428 254 T N 2.291 117.029 114.554 0.307 0.000 2.949 254 T HA 0.339 4.694 4.350 0.008 0.000 0.300 254 T C -2.659 172.039 174.700 -0.002 0.000 0.988 254 T CA -1.259 60.957 62.100 0.194 0.000 0.993 254 T CB 1.944 71.011 68.868 0.332 0.000 0.984 254 T HN 0.207 nan 8.240 nan 0.000 0.442 255 P HA 0.113 nan 4.420 nan 0.000 0.265 255 P C 0.562 177.688 177.300 -0.290 0.000 1.193 255 P CA 0.184 63.089 63.100 -0.326 0.000 0.765 255 P CB 1.113 32.449 31.700 -0.606 0.000 0.823 256 E N 1.846 121.927 120.200 -0.198 0.000 2.121 256 E HA 0.019 4.373 4.350 0.008 0.000 0.194 256 E C 0.344 176.898 176.600 -0.076 0.000 0.940 256 E CA 0.698 57.003 56.400 -0.159 0.000 0.884 256 E CB 0.405 29.948 29.700 -0.262 0.000 0.874 256 E HN 0.565 nan 8.360 nan 0.000 0.471 257 T N -1.967 112.610 114.554 0.038 0.000 2.773 257 T HA 0.242 4.597 4.350 0.008 0.000 0.278 257 T C 0.727 175.611 174.700 0.306 0.000 1.011 257 T CA -0.405 61.800 62.100 0.175 0.000 1.014 257 T CB 1.269 70.204 68.868 0.111 0.000 1.293 257 T HN -0.010 nan 8.240 nan 0.000 0.554 258 E N 0.495 120.851 120.200 0.259 0.000 2.204 258 E HA 0.070 4.425 4.350 0.008 0.000 0.195 258 E C 1.438 178.111 176.600 0.122 0.000 0.990 258 E CA 1.539 58.030 56.400 0.153 0.000 0.821 258 E CB -0.629 29.078 29.700 0.012 0.000 0.750 258 E HN 0.773 nan 8.360 nan 0.000 0.477 259 A N -0.214 122.660 122.820 0.090 0.000 2.594 259 A HA 0.462 4.787 4.320 0.008 0.000 0.287 259 A C -0.154 177.446 177.584 0.026 0.000 1.227 259 A CA 0.203 52.270 52.037 0.052 0.000 0.952 259 A CB 0.012 19.031 19.000 0.032 0.000 1.161 259 A HN 0.176 nan 8.150 nan 0.000 0.524 260 S N -1.090 114.625 115.700 0.024 0.000 2.550 260 S HA 0.721 5.196 4.470 0.008 0.000 0.270 260 S C -0.604 173.917 174.600 -0.131 0.000 1.145 260 S CA -0.256 57.893 58.200 -0.084 0.000 0.852 260 S CB 1.179 64.353 63.200 -0.044 0.000 1.119 260 S HN 1.378 nan 8.310 nan 0.000 0.465 261 C N 0.216 119.340 119.300 -0.292 0.000 3.318 261 C HA 0.789 5.253 4.460 0.008 0.000 0.322 261 C C -1.093 173.679 174.990 -0.365 0.000 1.398 261 C CA -0.766 58.096 59.018 -0.261 0.000 1.339 261 C CB 0.658 28.379 27.740 -0.032 0.000 1.668 261 C HN 1.029 nan 8.230 nan 0.000 0.462 262 H N 0.227 119.310 119.070 0.022 0.000 2.463 262 H HA 0.428 4.989 4.556 0.008 0.000 0.332 262 H C -1.497 173.778 175.328 -0.089 0.000 1.127 262 H CA 0.089 56.130 56.048 -0.013 0.000 1.238 262 H CB 1.535 31.401 29.762 0.173 0.000 1.478 262 H HN 0.848 nan 8.280 nan 0.000 0.499 263 Y N 3.194 123.264 120.300 -0.383 0.000 2.326 263 Y HA 0.268 4.824 4.550 0.009 0.000 0.329 263 Y C -1.455 174.225 175.900 -0.366 0.000 0.973 263 Y CA -1.010 56.972 58.100 -0.196 0.000 1.162 263 Y CB 0.776 39.202 38.460 -0.056 0.000 1.147 263 Y HN 0.399 nan 8.280 nan 0.000 0.456 264 F N 7.577 127.773 119.950 0.411 0.000 2.411 264 F HA 0.414 4.945 4.527 0.007 0.000 0.352 264 F C -0.621 175.208 175.800 0.049 0.000 1.123 264 F CA -0.921 57.106 58.000 0.045 0.000 1.044 264 F CB 0.792 39.761 39.000 -0.051 0.000 1.135 264 F HN 0.340 nan 8.300 nan 0.000 0.461 265 F N 0.310 120.229 119.950 -0.052 0.000 2.593 265 F HA 1.046 5.577 4.527 0.006 0.000 0.320 265 F C -0.235 175.482 175.800 -0.137 0.000 1.060 265 F CA -1.607 56.281 58.000 -0.188 0.000 0.940 265 F CB 1.735 40.502 39.000 -0.388 0.000 1.268 265 F HN 0.640 nan 8.300 nan 0.000 0.475 266 G N -0.200 108.623 108.800 0.038 0.000 2.547 266 G HA2 0.488 4.453 3.960 0.008 0.000 0.291 266 G HA3 0.488 4.453 3.960 0.008 0.000 0.291 266 G C -2.214 172.713 174.900 0.045 0.000 1.471 266 G CA -0.731 44.389 45.100 0.033 0.000 0.798 266 G HN 0.939 nan 8.290 nan 0.000 0.504 267 S N -0.589 115.149 115.700 0.063 0.000 2.594 267 S HA 0.730 5.204 4.470 0.008 0.000 0.296 267 S C -0.600 174.024 174.600 0.040 0.000 1.124 267 S CA -0.425 57.817 58.200 0.070 0.000 1.011 267 S CB 1.501 64.751 63.200 0.084 0.000 1.016 267 S HN 0.861 nan 8.310 nan 0.000 0.485 268 S N 4.638 120.368 115.700 0.051 0.000 2.601 268 S HA 0.449 4.924 4.470 0.008 0.000 0.312 268 S C -0.113 174.590 174.600 0.172 0.000 1.107 268 S CA -0.927 57.306 58.200 0.055 0.000 1.129 268 S CB 0.509 63.664 63.200 -0.074 0.000 0.982 268 S HN 0.833 nan 8.310 nan 0.000 0.469 269 R N 1.745 122.267 120.500 0.038 0.000 2.720 269 R HA 0.551 4.896 4.340 0.008 0.000 0.272 269 R C 0.057 176.169 176.300 -0.313 0.000 0.991 269 R CA -0.838 55.138 56.100 -0.207 0.000 1.010 269 R CB 0.426 30.216 30.300 -0.850 0.000 1.141 269 R HN 0.414 nan 8.270 nan 0.000 0.494 270 N N 1.097 119.506 118.700 -0.485 0.000 2.234 270 N HA 0.080 4.825 4.740 0.008 0.000 0.227 270 N C -0.918 174.378 175.510 -0.358 0.000 1.151 270 N CA -0.520 52.182 53.050 -0.578 0.000 0.865 270 N CB 0.037 38.059 38.487 -0.775 0.000 1.066 270 N HN 0.571 nan 8.380 nan 0.000 0.515 271 F N -3.589 116.085 119.950 -0.459 0.000 2.576 271 F HA 0.740 5.264 4.527 -0.004 0.000 0.313 271 F C 0.946 176.393 175.800 -0.588 0.000 1.078 271 F CA -0.913 56.660 58.000 -0.711 0.000 0.921 271 F CB 1.354 39.682 39.000 -1.121 0.000 1.232 271 F HN -0.068 nan 8.300 nan 0.000 0.459 272 G N 2.163 110.759 108.800 -0.341 0.000 2.283 272 G HA2 -0.315 3.649 3.960 0.008 0.000 0.280 272 G HA3 -0.315 3.649 3.960 0.008 0.000 0.280 272 G C 0.708 175.582 174.900 -0.043 0.000 1.029 272 G CA 0.639 45.802 45.100 0.105 0.000 0.840 272 G HN 0.884 nan 8.290 nan 0.000 0.505 273 I N -0.303 120.204 120.570 -0.104 0.000 2.300 273 I HA -0.138 4.037 4.170 0.008 0.000 0.252 273 I C 1.252 177.348 176.117 -0.034 0.000 1.119 273 I CA 1.703 62.943 61.300 -0.100 0.000 1.384 273 I CB -0.092 37.850 38.000 -0.095 0.000 1.062 273 I HN 0.157 nan 8.210 nan 0.000 0.426 274 D N 0.689 121.095 120.400 0.011 0.000 2.895 274 D HA 0.094 4.739 4.640 0.008 0.000 0.258 274 D C -0.221 176.103 176.300 0.041 0.000 1.311 274 D CA 0.224 54.237 54.000 0.023 0.000 0.843 274 D CB 0.081 40.898 40.800 0.027 0.000 1.055 274 D HN 0.150 nan 8.370 nan 0.000 0.486 275 D N 1.448 121.874 120.400 0.044 0.000 2.446 275 D HA 0.123 4.768 4.640 0.008 0.000 0.251 275 D C -1.480 174.846 176.300 0.043 0.000 1.137 275 D CA -1.999 52.038 54.000 0.062 0.000 0.890 275 D CB 2.320 43.186 40.800 0.110 0.000 1.071 275 D HN -0.055 nan 8.370 nan 0.000 0.528 276 P HA -0.150 nan 4.420 nan 0.000 0.218 276 P C 0.937 178.260 177.300 0.038 0.000 1.149 276 P CA 0.971 64.089 63.100 0.029 0.000 0.817 276 P CB 0.327 32.041 31.700 0.024 0.000 0.785 277 E N -0.603 119.626 120.200 0.048 0.000 2.285 277 E HA -0.091 4.264 4.350 0.008 0.000 0.194 277 E C 2.203 178.849 176.600 0.077 0.000 0.997 277 E CA 0.316 56.750 56.400 0.056 0.000 0.845 277 E CB -0.721 29.012 29.700 0.056 0.000 0.782 277 E HN 0.178 nan 8.360 nan 0.000 0.491 278 M N 1.188 120.838 119.600 0.083 0.000 2.254 278 M HA -0.108 4.377 4.480 0.008 0.000 0.265 278 M C 0.857 177.207 176.300 0.083 0.000 1.066 278 M CA 1.469 56.832 55.300 0.105 0.000 1.123 278 M CB 0.170 32.837 32.600 0.113 0.000 1.388 278 M HN -0.033 nan 8.290 nan 0.000 0.425 279 D N 0.213 120.645 120.400 0.053 0.000 2.097 279 D HA -0.106 4.539 4.640 0.008 0.000 0.195 279 D C 1.902 178.241 176.300 0.064 0.000 0.989 279 D CA 1.744 55.769 54.000 0.042 0.000 0.827 279 D CB -0.736 40.079 40.800 0.025 0.000 0.966 279 D HN 0.543 nan 8.370 nan 0.000 0.456 280 G N 0.764 109.601 108.800 0.062 0.000 2.418 280 G HA2 -0.201 3.763 3.960 0.008 0.000 0.217 280 G HA3 -0.201 3.763 3.960 0.008 0.000 0.217 280 G C 1.886 176.835 174.900 0.081 0.000 1.158 280 G CA 0.844 45.979 45.100 0.059 0.000 0.771 280 G HN 0.225 nan 8.290 nan 0.000 0.545 281 V N 0.981 120.968 119.914 0.121 0.000 2.237 281 V HA -0.149 3.976 4.120 0.008 0.000 0.245 281 V C 2.925 179.202 176.094 0.305 0.000 1.046 281 V CA 1.633 64.058 62.300 0.210 0.000 1.007 281 V CB -0.555 31.421 31.823 0.254 0.000 0.638 281 V HN 0.341 nan 8.190 nan 0.000 0.445 282 L N -0.267 121.100 121.223 0.240 0.000 2.042 282 L HA -0.216 4.129 4.340 0.008 0.000 0.210 282 L C 2.742 179.737 176.870 0.209 0.000 1.076 282 L CA 2.083 57.063 54.840 0.233 0.000 0.749 282 L CB -0.601 41.542 42.059 0.140 0.000 0.893 282 L HN 0.327 nan 8.230 nan 0.000 0.432 283 R N -0.319 120.276 120.500 0.159 0.000 2.115 283 R HA -0.118 4.227 4.340 0.008 0.000 0.230 283 R C 2.276 178.647 176.300 0.118 0.000 1.111 283 R CA 1.595 57.794 56.100 0.165 0.000 0.976 283 R CB -0.026 30.356 30.300 0.137 0.000 0.870 283 R HN 0.184 nan 8.270 nan 0.000 0.445 284 S N -0.254 115.480 115.700 0.057 0.000 2.387 284 S HA -0.083 4.392 4.470 0.008 0.000 0.226 284 S C 1.245 175.763 174.600 -0.137 0.000 1.026 284 S CA 1.058 59.213 58.200 -0.074 0.000 0.972 284 S CB -0.258 62.842 63.200 -0.167 0.000 0.814 284 S HN 0.469 nan 8.310 nan 0.000 0.477 285 W N 2.335 123.628 121.300 -0.012 0.000 2.388 285 W HA -0.032 4.630 4.660 0.004 0.000 0.294 285 W C 2.644 179.111 176.519 -0.088 0.000 1.212 285 W CA 0.527 57.855 57.345 -0.030 0.000 1.271 285 W CB -0.300 29.157 29.460 -0.003 0.000 1.126 285 W HN 0.332 nan 8.180 nan 0.000 0.535 286 Q N -0.220 119.638 119.800 0.098 0.000 2.079 286 Q HA -0.157 4.188 4.340 0.008 0.000 0.200 286 Q C 2.454 178.202 176.000 -0.421 0.000 0.974 286 Q CA 1.578 57.305 55.803 -0.127 0.000 0.840 286 Q CB -0.679 27.987 28.738 -0.121 0.000 0.898 286 Q HN 0.302 nan 8.270 nan 0.000 0.430 287 A N 1.105 123.690 122.820 -0.390 0.000 1.902 287 A HA -0.285 4.040 4.320 0.008 0.000 0.217 287 A C 2.062 179.504 177.584 -0.236 0.000 1.181 287 A CA 1.846 53.641 52.037 -0.404 0.000 0.623 287 A CB -0.559 18.361 19.000 -0.133 0.000 0.818 287 A HN 0.312 nan 8.150 nan 0.000 0.443 288 Q N 0.184 119.892 119.800 -0.154 0.000 2.050 288 Q HA -0.019 4.326 4.340 0.008 0.000 0.202 288 Q C 1.959 177.956 176.000 -0.005 0.000 0.980 288 Q CA 2.413 58.160 55.803 -0.092 0.000 0.840 288 Q CB -0.744 27.905 28.738 -0.148 0.000 0.898 288 Q HN 0.514 nan 8.270 nan 0.000 0.424 289 A N 0.108 122.937 122.820 0.014 0.000 2.024 289 A HA -0.099 4.226 4.320 0.008 0.000 0.220 289 A C 1.905 179.551 177.584 0.102 0.000 1.164 289 A CA 1.576 53.652 52.037 0.066 0.000 0.643 289 A CB -0.657 18.278 19.000 -0.108 0.000 0.806 289 A HN 0.507 nan 8.150 nan 0.000 0.451 290 L N -0.928 120.272 121.223 -0.039 0.000 2.194 290 L HA 0.096 4.441 4.340 0.008 0.000 0.197 290 L C 2.284 179.166 176.870 0.019 0.000 1.106 290 L CA 1.789 56.629 54.840 0.000 0.000 0.785 290 L CB -0.956 40.968 42.059 -0.225 0.000 0.960 290 L HN 0.052 nan 8.230 nan 0.000 0.465 291 V N 0.647 120.535 119.914 -0.043 0.000 2.255 291 V HA -0.229 3.895 4.120 0.008 0.000 0.247 291 V C 2.519 178.618 176.094 0.008 0.000 1.051 291 V CA 1.961 64.252 62.300 -0.015 0.000 1.018 291 V CB -0.863 30.941 31.823 -0.032 0.000 0.641 291 V HN 0.434 nan 8.190 nan 0.000 0.445 292 K N -0.774 119.631 120.400 0.009 0.000 2.426 292 K HA 0.108 4.433 4.320 0.008 0.000 0.193 292 K C 1.464 178.095 176.600 0.051 0.000 1.028 292 K CA 0.555 56.855 56.287 0.021 0.000 1.047 292 K CB 0.453 32.956 32.500 0.006 0.000 0.821 292 K HN 0.625 nan 8.250 nan 0.000 0.513 293 E N -0.554 119.696 120.200 0.083 0.000 3.701 293 E HA 0.018 4.372 4.350 0.008 0.000 0.206 293 E C 0.876 177.531 176.600 0.093 0.000 1.229 293 E CA -0.210 56.251 56.400 0.101 0.000 1.573 293 E CB 0.296 30.097 29.700 0.168 0.000 1.449 293 E HN -0.049 nan 8.360 nan 0.000 0.618 294 D N 1.684 122.182 120.400 0.162 0.000 2.144 294 D HA -0.157 4.488 4.640 0.008 0.000 0.199 294 D C 1.743 178.078 176.300 0.058 0.000 0.984 294 D CA 1.100 55.173 54.000 0.123 0.000 0.834 294 D CB 0.024 40.950 40.800 0.210 0.000 0.955 294 D HN 0.007 nan 8.370 nan 0.000 0.465 295 K N 0.889 121.328 120.400 0.064 0.000 2.063 295 K HA -0.134 4.191 4.320 0.008 0.000 0.208 295 K C 2.028 178.635 176.600 0.012 0.000 1.048 295 K CA 0.967 57.273 56.287 0.032 0.000 0.928 295 K CB -0.020 32.498 32.500 0.031 0.000 0.713 295 K HN -0.087 nan 8.250 nan 0.000 0.442 296 V N 0.704 120.627 119.914 0.016 0.000 2.332 296 V HA -0.245 3.879 4.120 0.008 0.000 0.248 296 V C 2.339 178.429 176.094 -0.007 0.000 1.055 296 V CA 1.664 63.967 62.300 0.005 0.000 1.038 296 V CB -0.220 31.609 31.823 0.010 0.000 0.651 296 V HN 0.191 nan 8.190 nan 0.000 0.450 297 V N 0.576 120.482 119.914 -0.012 0.000 2.270 297 V HA -0.196 3.928 4.120 0.008 0.000 0.245 297 V C 2.551 178.621 176.094 -0.041 0.000 1.043 297 V CA 2.163 64.444 62.300 -0.032 0.000 1.014 297 V CB -0.545 31.248 31.823 -0.051 0.000 0.645 297 V HN 0.550 nan 8.190 nan 0.000 0.447 298 V N -1.346 118.542 119.914 -0.042 0.000 2.515 298 V HA -0.199 3.926 4.120 0.008 0.000 0.250 298 V C 2.096 178.168 176.094 -0.036 0.000 1.058 298 V CA 1.981 64.252 62.300 -0.048 0.000 1.064 298 V CB -0.933 30.859 31.823 -0.052 0.000 0.675 298 V HN 0.618 nan 8.190 nan 0.000 0.461 299 E N 1.281 121.466 120.200 -0.026 0.000 2.150 299 E HA -0.032 4.323 4.350 0.008 0.000 0.193 299 E C 2.383 178.971 176.600 -0.019 0.000 0.985 299 E CA 1.190 57.577 56.400 -0.021 0.000 0.814 299 E CB -0.307 29.385 29.700 -0.013 0.000 0.752 299 E HN 0.727 nan 8.360 nan 0.000 0.466 300 A N 1.213 124.020 122.820 -0.022 0.000 1.930 300 A HA -0.126 4.199 4.320 0.008 0.000 0.217 300 A C 2.133 179.701 177.584 -0.027 0.000 1.175 300 A CA 0.834 52.857 52.037 -0.023 0.000 0.627 300 A CB -0.424 18.560 19.000 -0.026 0.000 0.815 300 A HN 0.115 nan 8.150 nan 0.000 0.443 301 I N -0.781 119.770 120.570 -0.032 0.000 2.252 301 I HA -0.201 3.974 4.170 0.008 0.000 0.245 301 I C 2.502 178.605 176.117 -0.023 0.000 1.102 301 I CA 1.610 62.890 61.300 -0.033 0.000 1.385 301 I CB -0.220 37.754 38.000 -0.044 0.000 1.064 301 I HN 0.345 nan 8.210 nan 0.000 0.414 302 E N 1.510 121.696 120.200 -0.023 0.000 2.118 302 E HA -0.211 4.144 4.350 0.008 0.000 0.195 302 E C 2.158 178.755 176.600 -0.005 0.000 0.992 302 E CA 1.440 57.831 56.400 -0.015 0.000 0.804 302 E CB -0.076 29.616 29.700 -0.015 0.000 0.741 302 E HN 0.268 nan 8.360 nan 0.000 0.458 303 R N -0.508 119.988 120.500 -0.006 0.000 2.285 303 R HA 0.050 4.395 4.340 0.008 0.000 0.213 303 R C 1.649 177.953 176.300 0.006 0.000 1.068 303 R CA 0.807 56.907 56.100 -0.000 0.000 1.004 303 R CB 0.003 30.299 30.300 -0.006 0.000 0.873 303 R HN 0.050 nan 8.270 nan 0.000 0.467 304 R N -0.405 120.098 120.500 0.005 0.000 2.362 304 R HA 0.128 4.473 4.340 0.008 0.000 0.227 304 R C 1.831 178.166 176.300 0.058 0.000 0.905 304 R CA -0.135 55.980 56.100 0.024 0.000 1.067 304 R CB 0.205 30.502 30.300 -0.004 0.000 1.078 304 R HN 0.056 nan 8.270 nan 0.000 0.516 305 R N 1.038 121.557 120.500 0.032 0.000 2.081 305 R HA -0.119 4.225 4.340 0.008 0.000 0.235 305 R C 1.926 178.248 176.300 0.036 0.000 1.131 305 R CA 1.736 57.851 56.100 0.025 0.000 0.960 305 R CB -0.166 30.136 30.300 0.003 0.000 0.856 305 R HN 0.208 nan 8.270 nan 0.000 0.436 306 A N 0.058 122.904 122.820 0.043 0.000 1.908 306 A HA -0.247 4.077 4.320 0.008 0.000 0.218 306 A C 2.043 179.657 177.584 0.051 0.000 1.181 306 A CA 1.533 53.592 52.037 0.037 0.000 0.627 306 A CB -0.928 18.096 19.000 0.041 0.000 0.818 306 A HN 0.636 nan 8.150 nan 0.000 0.445 307 Y N 0.858 121.146 120.300 -0.019 0.000 2.163 307 Y HA -0.176 4.379 4.550 0.008 0.000 0.288 307 Y C 2.540 178.427 175.900 -0.021 0.000 1.136 307 Y CA 2.275 60.364 58.100 -0.019 0.000 1.147 307 Y CB -0.223 38.226 38.460 -0.018 0.000 0.987 307 Y HN 0.209 nan 8.280 nan 0.000 0.509 308 V N -1.649 118.352 119.914 0.145 0.000 2.407 308 V HA -0.227 3.898 4.120 0.008 0.000 0.248 308 V C 1.739 177.804 176.094 -0.048 0.000 1.055 308 V CA 2.244 64.577 62.300 0.056 0.000 1.049 308 V CB -0.771 31.093 31.823 0.067 0.000 0.662 308 V HN 0.469 nan 8.190 nan 0.000 0.455 309 E N 1.157 121.330 120.200 -0.046 0.000 2.076 309 E HA 0.031 4.386 4.350 0.008 0.000 0.190 309 E C 2.446 178.990 176.600 -0.095 0.000 0.979 309 E CA 1.107 57.472 56.400 -0.059 0.000 0.807 309 E CB -0.387 29.288 29.700 -0.041 0.000 0.761 309 E HN 0.697 nan 8.360 nan 0.000 0.454 310 A N 1.733 124.476 122.820 -0.129 0.000 1.940 310 A HA -0.137 4.188 4.320 0.008 0.000 0.219 310 A C 1.261 178.730 177.584 -0.193 0.000 1.176 310 A CA 1.048 52.992 52.037 -0.154 0.000 0.631 310 A CB -0.264 18.626 19.000 -0.182 0.000 0.814 310 A HN 0.136 nan 8.150 nan 0.000 0.446 311 N N -1.577 116.960 118.700 -0.271 0.000 2.478 311 N HA 0.382 5.127 4.740 0.008 0.000 0.275 311 N C 0.375 175.803 175.510 -0.138 0.000 1.221 311 N CA 0.395 53.302 53.050 -0.238 0.000 0.979 311 N CB 0.849 39.114 38.487 -0.369 0.000 1.202 311 N HN 0.132 nan 8.380 nan 0.000 0.564 312 G N 0.446 109.189 108.800 -0.094 0.000 3.949 312 G HA2 0.285 4.250 3.960 0.008 0.000 0.295 312 G HA3 0.285 4.250 3.960 0.008 0.000 0.295 312 G C 0.316 175.190 174.900 -0.042 0.000 1.286 312 G CA -0.251 44.813 45.100 -0.061 0.000 1.171 312 G HN 0.423 nan 8.290 nan 0.000 0.586 313 I N 0.893 121.440 120.570 -0.038 0.000 2.471 313 I HA 0.242 4.416 4.170 0.008 0.000 0.286 313 I C 0.512 176.621 176.117 -0.013 0.000 1.079 313 I CA -0.025 61.269 61.300 -0.011 0.000 1.398 313 I CB 0.698 38.712 38.000 0.024 0.000 1.403 313 I HN 0.055 nan 8.210 nan 0.000 0.530 314 R N 6.651 127.142 120.500 -0.014 0.000 2.711 314 R HA 0.535 4.880 4.340 0.008 0.000 0.284 314 R C -2.265 174.024 176.300 -0.018 0.000 0.968 314 R CA -1.677 54.412 56.100 -0.019 0.000 0.924 314 R CB 1.272 31.559 30.300 -0.021 0.000 1.162 314 R HN 0.471 nan 8.270 nan 0.000 0.465 315 P HA 0.159 nan 4.420 nan 0.000 0.275 315 P C -1.278 176.007 177.300 -0.026 0.000 1.228 315 P CA -0.417 62.668 63.100 -0.026 0.000 0.786 315 P CB 1.120 32.800 31.700 -0.033 0.000 0.927 316 A N 4.686 127.490 122.820 -0.026 0.000 2.253 316 A HA 0.482 4.807 4.320 0.008 0.000 0.316 316 A C 0.457 178.025 177.584 -0.028 0.000 1.327 316 A CA -0.712 51.310 52.037 -0.026 0.000 0.917 316 A CB 0.015 18.999 19.000 -0.026 0.000 1.162 316 A HN 0.439 nan 8.150 nan 0.000 0.535 317 M N 2.479 122.064 119.600 -0.025 0.000 2.242 317 M HA 0.367 4.851 4.480 0.008 0.000 0.344 317 M C -0.083 176.204 176.300 -0.021 0.000 1.140 317 M CA 0.316 55.602 55.300 -0.024 0.000 1.160 317 M CB 0.217 32.803 32.600 -0.023 0.000 1.491 317 M HN 0.556 nan 8.290 nan 0.000 0.459 318 L N 0.609 121.822 121.223 -0.017 0.000 2.299 318 L HA 0.423 4.768 4.340 0.008 0.000 0.268 318 L C 1.494 178.362 176.870 -0.004 0.000 1.012 318 L CA -0.493 54.338 54.840 -0.014 0.000 0.816 318 L CB 1.202 43.250 42.059 -0.018 0.000 1.355 318 L HN 0.848 nan 8.230 nan 0.000 0.457 319 S N -1.176 114.525 115.700 0.001 0.000 2.442 319 S HA -0.149 4.325 4.470 0.008 0.000 0.236 319 S C 1.516 176.129 174.600 0.022 0.000 1.007 319 S CA 0.870 59.077 58.200 0.011 0.000 0.965 319 S CB -0.874 62.335 63.200 0.016 0.000 0.773 319 S HN 0.807 nan 8.310 nan 0.000 0.504 320 C N 0.102 119.419 119.300 0.028 0.000 2.626 320 C HA 0.361 4.826 4.460 0.008 0.000 0.266 320 C C 1.384 176.395 174.990 0.035 0.000 1.317 320 C CA -0.515 58.529 59.018 0.043 0.000 1.716 320 C CB -1.029 26.751 27.740 0.066 0.000 1.819 320 C HN 0.352 nan 8.230 nan 0.000 0.578 321 D N 1.418 121.828 120.400 0.016 0.000 2.340 321 D HA -0.047 4.598 4.640 0.008 0.000 0.220 321 D C 1.965 178.260 176.300 -0.008 0.000 1.039 321 D CA 0.476 54.477 54.000 0.002 0.000 0.866 321 D CB -0.182 40.612 40.800 -0.011 0.000 0.913 321 D HN 0.759 nan 8.370 nan 0.000 0.523 322 E N 1.619 121.818 120.200 -0.001 0.000 2.048 322 E HA -0.265 4.090 4.350 0.008 0.000 0.202 322 E C 1.983 178.570 176.600 -0.021 0.000 1.021 322 E CA 1.600 57.995 56.400 -0.008 0.000 0.825 322 E CB 0.070 29.772 29.700 0.003 0.000 0.756 322 E HN 0.144 nan 8.360 nan 0.000 0.454 323 A N 1.098 123.912 122.820 -0.010 0.000 1.883 323 A HA -0.152 4.173 4.320 0.008 0.000 0.217 323 A C 2.464 180.006 177.584 -0.070 0.000 1.186 323 A CA 2.322 54.345 52.037 -0.023 0.000 0.624 323 A CB -1.068 17.939 19.000 0.012 0.000 0.822 323 A HN 0.484 nan 8.150 nan 0.000 0.444 324 A N -0.704 122.083 122.820 -0.056 0.000 1.902 324 A HA -0.021 4.303 4.320 0.008 0.000 0.217 324 A C 2.243 179.756 177.584 -0.119 0.000 1.181 324 A CA 1.848 53.832 52.037 -0.089 0.000 0.623 324 A CB -1.012 17.956 19.000 -0.054 0.000 0.818 324 A HN 0.425 nan 8.150 nan 0.000 0.443 325 V N -0.176 119.687 119.914 -0.086 0.000 2.343 325 V HA -0.283 3.842 4.120 0.008 0.000 0.247 325 V C 2.671 178.700 176.094 -0.109 0.000 1.051 325 V CA 2.358 64.607 62.300 -0.085 0.000 1.036 325 V CB -0.785 31.005 31.823 -0.055 0.000 0.654 325 V HN 0.531 nan 8.190 nan 0.000 0.451 326 R N -0.700 119.731 120.500 -0.114 0.000 2.075 326 R HA -0.102 4.242 4.340 0.008 0.000 0.232 326 R C 2.259 178.416 176.300 -0.239 0.000 1.126 326 R CA 1.341 57.363 56.100 -0.131 0.000 0.963 326 R CB -0.501 29.742 30.300 -0.095 0.000 0.858 326 R HN 0.378 nan 8.270 nan 0.000 0.435 327 V N 0.179 119.879 119.914 -0.358 0.000 2.343 327 V HA -0.264 3.861 4.120 0.008 0.000 0.247 327 V C 2.346 178.153 176.094 -0.478 0.000 1.051 327 V CA 2.075 63.958 62.300 -0.695 0.000 1.036 327 V CB -0.380 30.925 31.823 -0.863 0.000 0.654 327 V HN 0.381 nan 8.190 nan 0.000 0.451 328 S N -0.468 115.061 115.700 -0.284 0.000 2.383 328 S HA -0.229 4.245 4.470 0.008 0.000 0.229 328 S C 2.157 176.681 174.600 -0.127 0.000 1.030 328 S CA 1.687 59.779 58.200 -0.180 0.000 1.002 328 S CB -0.231 62.888 63.200 -0.135 0.000 0.829 328 S HN 0.585 nan 8.310 nan 0.000 0.467 329 R N 0.294 120.720 120.500 -0.122 0.000 2.115 329 R HA 0.057 4.402 4.340 0.008 0.000 0.226 329 R C 2.357 178.629 176.300 -0.047 0.000 1.100 329 R CA 1.225 57.283 56.100 -0.070 0.000 0.980 329 R CB -0.160 30.104 30.300 -0.059 0.000 0.875 329 R HN 0.392 nan 8.270 nan 0.000 0.445 330 E N 0.845 120.991 120.200 -0.090 0.000 2.106 330 E HA -0.132 4.223 4.350 0.008 0.000 0.192 330 E C 2.023 178.676 176.600 0.088 0.000 0.984 330 E CA 0.989 57.387 56.400 -0.004 0.000 0.806 330 E CB -0.069 29.599 29.700 -0.052 0.000 0.750 330 E HN 0.375 nan 8.360 nan 0.000 0.458 331 I N 1.040 121.642 120.570 0.054 0.000 2.252 331 I HA -0.241 3.934 4.170 0.008 0.000 0.245 331 I C 2.627 178.815 176.117 0.118 0.000 1.102 331 I CA 1.089 62.487 61.300 0.165 0.000 1.385 331 I CB -0.230 37.860 38.000 0.150 0.000 1.064 331 I HN 0.139 nan 8.210 nan 0.000 0.414 332 E N 1.692 121.924 120.200 0.052 0.000 2.085 332 E HA -0.263 4.092 4.350 0.008 0.000 0.194 332 E C 2.116 178.748 176.600 0.054 0.000 0.994 332 E CA 1.409 57.833 56.400 0.040 0.000 0.801 332 E CB 0.096 29.800 29.700 0.006 0.000 0.743 332 E HN 0.410 nan 8.360 nan 0.000 0.453 333 K N 0.197 120.631 120.400 0.056 0.000 2.097 333 K HA -0.122 4.203 4.320 0.008 0.000 0.206 333 K C 2.283 178.931 176.600 0.081 0.000 1.049 333 K CA 1.209 57.532 56.287 0.061 0.000 0.933 333 K CB -0.121 32.416 32.500 0.062 0.000 0.717 333 K HN 0.230 nan 8.250 nan 0.000 0.442 334 L N 0.998 122.287 121.223 0.111 0.000 2.141 334 L HA -0.174 4.171 4.340 0.008 0.000 0.209 334 L C 2.127 179.061 176.870 0.107 0.000 1.094 334 L CA 1.265 56.178 54.840 0.122 0.000 0.763 334 L CB -0.372 41.786 42.059 0.165 0.000 0.908 334 L HN 0.232 nan 8.230 nan 0.000 0.437 335 E N -0.192 120.072 120.200 0.107 0.000 2.106 335 E HA -0.227 4.128 4.350 0.008 0.000 0.192 335 E C 2.212 178.850 176.600 0.063 0.000 0.984 335 E CA 0.999 57.454 56.400 0.091 0.000 0.806 335 E CB -0.049 29.701 29.700 0.083 0.000 0.750 335 E HN 0.584 nan 8.360 nan 0.000 0.458 336 Q N 0.519 120.351 119.800 0.054 0.000 2.083 336 Q HA -0.060 4.285 4.340 0.008 0.000 0.198 336 Q C 2.383 178.410 176.000 0.045 0.000 0.969 336 Q CA 0.820 56.648 55.803 0.041 0.000 0.838 336 Q CB -0.066 28.692 28.738 0.034 0.000 0.900 336 Q HN 0.282 nan 8.270 nan 0.000 0.436 337 L N 0.686 121.942 121.223 0.054 0.000 2.127 337 L HA -0.208 4.137 4.340 0.008 0.000 0.211 337 L C 2.367 179.270 176.870 0.056 0.000 1.089 337 L CA 1.176 56.048 54.840 0.054 0.000 0.757 337 L CB -0.278 41.819 42.059 0.063 0.000 0.899 337 L HN 0.325 nan 8.230 nan 0.000 0.434 338 E N -0.028 120.209 120.200 0.061 0.000 2.122 338 E HA -0.121 4.234 4.350 0.008 0.000 0.190 338 E C 2.235 178.866 176.600 0.050 0.000 0.977 338 E CA 0.782 57.218 56.400 0.060 0.000 0.820 338 E CB 0.080 29.819 29.700 0.066 0.000 0.770 338 E HN 0.428 nan 8.360 nan 0.000 0.462 339 A N 0.875 123.721 122.820 0.045 0.000 2.067 339 A HA 0.029 4.354 4.320 0.008 0.000 0.219 339 A C 2.076 179.678 177.584 0.031 0.000 1.158 339 A CA 1.167 53.224 52.037 0.034 0.000 0.661 339 A CB -0.320 18.696 19.000 0.027 0.000 0.801 339 A HN 0.287 nan 8.150 nan 0.000 0.452 340 A N -0.884 121.956 122.820 0.033 0.000 2.265 340 A HA 0.195 4.519 4.320 0.008 0.000 0.213 340 A C 1.771 179.373 177.584 0.030 0.000 1.255 340 A CA 0.485 52.539 52.037 0.029 0.000 0.862 340 A CB -0.346 18.672 19.000 0.030 0.000 0.852 340 A HN 0.554 nan 8.150 nan 0.000 0.484 341 R N -2.034 118.486 120.500 0.033 0.000 2.470 341 R HA 0.222 4.567 4.340 0.008 0.000 0.210 341 R C 0.457 176.776 176.300 0.031 0.000 0.873 341 R CA -0.458 55.662 56.100 0.034 0.000 1.015 341 R CB -0.156 30.169 30.300 0.043 0.000 1.348 341 R HN 0.431 nan 8.270 nan 0.000 0.650 342 L N 0.000 121.242 121.223 0.031 0.000 2.949 342 L HA 0.000 4.345 4.340 0.008 0.000 0.249 342 L CA 0.000 54.857 54.840 0.028 0.000 0.813 342 L CB 0.000 42.076 42.059 0.028 0.000 0.961 342 L HN 0.000 nan 8.230 nan 0.000 0.502