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_B 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 0.000 177.314 177.584 -0.449 0.000 1.274 2 A CA 0.000 51.822 52.037 -0.358 0.000 0.836 2 A CB 0.000 18.887 19.000 -0.188 0.000 0.831 3 T N -0.085 114.139 114.554 -0.550 0.000 2.910 3 T HA 0.734 5.085 4.350 0.001 0.000 0.323 3 T C -0.625 173.851 174.700 -0.374 0.000 1.091 3 T CA -0.244 61.658 62.100 -0.330 0.000 0.960 3 T CB -0.519 68.254 68.868 -0.159 0.000 1.024 3 T HN 0.216 nan 8.240 nan 0.000 0.509 4 F N 0.768 120.745 119.950 0.046 0.000 2.593 4 F HA 0.593 5.121 4.527 0.001 0.000 0.320 4 F C -0.085 175.746 175.800 0.052 0.000 1.060 4 F CA -1.683 56.342 58.000 0.042 0.000 0.940 4 F CB 2.062 41.023 39.000 -0.065 0.000 1.268 4 F HN 0.142 nan 8.300 nan 0.000 0.475 5 V N 3.092 123.193 119.914 0.312 0.000 2.304 5 V HA 0.237 4.357 4.120 0.001 0.000 0.262 5 V C 0.843 177.024 176.094 0.145 0.000 1.061 5 V CA -0.272 62.150 62.300 0.203 0.000 0.872 5 V CB 0.498 32.457 31.823 0.226 0.000 1.077 5 V HN 0.737 nan 8.190 nan 0.000 0.480 6 R N 2.073 122.600 120.500 0.045 0.000 2.148 6 R HA 0.034 4.375 4.340 0.001 0.000 0.223 6 R C 0.337 176.422 176.300 -0.358 0.000 1.088 6 R CA 0.539 56.585 56.100 -0.089 0.000 0.985 6 R CB 0.090 30.362 30.300 -0.048 0.000 0.880 6 R HN 0.556 nan 8.270 nan 0.000 0.451 7 N N 1.264 119.761 118.700 -0.338 0.000 2.968 7 N HA 0.245 4.985 4.740 0.001 0.000 0.271 7 N C -0.966 173.968 175.510 -0.961 0.000 1.174 7 N CA 0.208 52.861 53.050 -0.662 0.000 1.096 7 N CB 1.227 39.696 38.487 -0.030 0.000 1.403 7 N HN 0.192 nan 8.380 nan 0.000 0.522 8 A N 0.450 122.353 122.820 -1.528 0.000 2.597 8 A HA 0.482 4.803 4.320 0.001 0.000 0.292 8 A C -1.776 175.366 177.584 -0.736 0.000 1.057 8 A CA -0.906 50.590 52.037 -0.900 0.000 0.674 8 A CB 0.667 19.391 19.000 -0.460 0.000 1.278 8 A HN 0.340 nan 8.150 nan 0.000 0.416 9 W N 0.311 121.517 121.300 -0.156 0.000 2.315 9 W HA 0.630 5.290 4.660 0.001 0.000 0.316 9 W C -0.631 175.906 176.519 0.029 0.000 1.211 9 W CA 0.666 58.084 57.345 0.121 0.000 1.201 9 W CB 0.801 30.336 29.460 0.125 0.000 1.184 9 W HN 0.593 nan 8.180 nan 0.000 0.544 10 Y N 0.878 121.506 120.300 0.547 0.000 2.545 10 Y HA 0.484 5.035 4.550 0.001 0.000 0.348 10 Y C -0.113 175.841 175.900 0.090 0.000 1.002 10 Y CA -1.450 56.830 58.100 0.299 0.000 1.039 10 Y CB 1.204 39.697 38.460 0.055 0.000 1.271 10 Y HN -0.075 nan 8.280 nan 0.000 0.467 11 V N 2.541 122.341 119.914 -0.190 0.000 2.488 11 V HA 0.307 4.427 4.120 0.001 0.000 0.277 11 V C 0.524 176.325 176.094 -0.489 0.000 1.046 11 V CA 0.464 62.322 62.300 -0.737 0.000 0.986 11 V CB 0.878 31.954 31.823 -1.244 0.000 0.989 11 V HN 1.047 nan 8.190 nan 0.000 0.475 12 A N 4.099 126.653 122.820 -0.445 0.000 2.140 12 A HA 0.815 5.136 4.320 0.001 0.000 0.209 12 A C 0.824 178.239 177.584 -0.282 0.000 1.181 12 A CA 0.786 52.665 52.037 -0.262 0.000 0.824 12 A CB 0.263 19.160 19.000 -0.173 0.000 0.879 12 A HN 1.263 nan 8.150 nan 0.000 0.480 13 A N -1.429 121.082 122.820 -0.515 0.000 2.566 13 A HA 0.605 4.926 4.320 0.001 0.000 0.290 13 A C -1.529 175.804 177.584 -0.418 0.000 1.071 13 A CA -0.570 51.278 52.037 -0.314 0.000 0.658 13 A CB 0.061 18.952 19.000 -0.181 0.000 1.285 13 A HN 0.241 nan 8.150 nan 0.000 0.427 14 L N 0.600 121.710 121.223 -0.188 0.000 2.343 14 L HA 0.393 4.734 4.340 0.001 0.000 0.275 14 L C -1.648 175.135 176.870 -0.144 0.000 1.056 14 L CA -2.032 52.699 54.840 -0.182 0.000 0.804 14 L CB 1.788 43.801 42.059 -0.077 0.000 1.203 14 L HN 0.503 nan 8.230 nan 0.000 0.440 15 P HA -0.230 nan 4.420 nan 0.000 0.216 15 P C 1.149 178.406 177.300 -0.071 0.000 1.154 15 P CA 1.184 64.226 63.100 -0.097 0.000 0.865 15 P CB 0.081 31.732 31.700 -0.082 0.000 0.789 16 E N 0.467 120.628 120.200 -0.065 0.000 2.265 16 E HA -0.215 4.136 4.350 0.001 0.000 0.196 16 E C 1.374 177.944 176.600 -0.049 0.000 0.996 16 E CA 1.235 57.606 56.400 -0.048 0.000 0.832 16 E CB -0.916 28.759 29.700 -0.043 0.000 0.756 16 E HN 0.425 nan 8.360 nan 0.000 0.491 17 E N 0.680 120.841 120.200 -0.064 0.000 2.285 17 E HA 0.092 4.443 4.350 0.001 0.000 0.194 17 E C 0.621 177.186 176.600 -0.058 0.000 0.997 17 E CA 0.140 56.497 56.400 -0.071 0.000 0.845 17 E CB 0.140 29.777 29.700 -0.105 0.000 0.782 17 E HN 0.261 nan 8.360 nan 0.000 0.491 18 L N 0.963 122.156 121.223 -0.051 0.000 2.357 18 L HA 0.302 4.643 4.340 0.001 0.000 0.273 18 L C 0.418 177.285 176.870 -0.006 0.000 1.080 18 L CA -0.494 54.330 54.840 -0.028 0.000 0.803 18 L CB 1.359 43.395 42.059 -0.039 0.000 1.174 18 L HN 0.040 nan 8.230 nan 0.000 0.443 19 S N -0.087 115.628 115.700 0.024 0.000 2.755 19 S HA 0.206 4.676 4.470 0.001 0.000 0.286 19 S C 0.200 174.846 174.600 0.075 0.000 1.207 19 S CA -0.863 57.357 58.200 0.033 0.000 0.892 19 S CB 1.247 64.456 63.200 0.015 0.000 1.240 19 S HN 0.602 nan 8.310 nan 0.000 0.525 20 E N 0.442 120.677 120.200 0.059 0.000 2.418 20 E HA 0.034 4.385 4.350 0.001 0.000 0.197 20 E C 0.192 176.814 176.600 0.037 0.000 1.026 20 E CA 0.459 56.900 56.400 0.069 0.000 0.862 20 E CB 0.034 29.754 29.700 0.034 0.000 0.799 20 E HN 0.342 nan 8.360 nan 0.000 0.518 21 K N 2.154 122.571 120.400 0.028 0.000 2.267 21 K HA 0.184 4.504 4.320 0.001 0.000 0.282 21 K C -2.646 173.968 176.600 0.023 0.000 1.078 21 K CA -2.313 53.977 56.287 0.006 0.000 0.903 21 K CB 0.923 33.422 32.500 -0.001 0.000 1.111 21 K HN -0.269 nan 8.250 nan 0.000 0.475 22 P HA -0.112 nan 4.420 nan 0.000 0.265 22 P C -1.203 176.112 177.300 0.025 0.000 1.187 22 P CA -0.240 62.887 63.100 0.044 0.000 0.766 22 P CB 0.427 32.112 31.700 -0.025 0.000 0.820 23 L N 3.310 124.553 121.223 0.034 0.000 2.287 23 L HA 0.665 5.006 4.340 0.001 0.000 0.287 23 L C 0.088 176.945 176.870 -0.021 0.000 1.022 23 L CA -0.181 54.648 54.840 -0.017 0.000 0.814 23 L CB 0.923 42.953 42.059 -0.048 0.000 1.217 23 L HN 0.413 nan 8.230 nan 0.000 0.420 24 G N 4.373 113.152 108.800 -0.034 0.000 2.320 24 G HA2 0.607 4.568 3.960 0.001 0.000 0.300 24 G HA3 0.607 4.568 3.960 0.001 0.000 0.300 24 G C -0.865 174.001 174.900 -0.056 0.000 1.126 24 G CA -0.506 44.575 45.100 -0.033 0.000 0.896 24 G HN 0.765 nan 8.290 nan 0.000 0.436 25 R N 1.022 121.481 120.500 -0.068 0.000 2.626 25 R HA 0.529 4.870 4.340 0.001 0.000 0.274 25 R C -0.838 175.424 176.300 -0.062 0.000 1.031 25 R CA -0.484 55.567 56.100 -0.081 0.000 0.898 25 R CB 1.673 31.862 30.300 -0.186 0.000 1.222 25 R HN 0.459 nan 8.270 nan 0.000 0.455 26 T N 4.772 119.343 114.554 0.028 0.000 2.767 26 T HA 0.517 4.868 4.350 0.001 0.000 0.284 26 T C -0.540 174.193 174.700 0.055 0.000 0.973 26 T CA -0.351 61.760 62.100 0.018 0.000 0.996 26 T CB 0.578 69.469 68.868 0.038 0.000 0.927 26 T HN 0.230 nan 8.240 nan 0.000 0.456 27 I N 4.683 125.180 120.570 -0.122 0.000 2.447 27 I HA 0.297 4.468 4.170 0.001 0.000 0.287 27 I C 0.441 176.315 176.117 -0.404 0.000 1.023 27 I CA -0.837 60.327 61.300 -0.227 0.000 1.083 27 I CB 1.468 39.300 38.000 -0.280 0.000 1.245 27 I HN 0.729 nan 8.210 nan 0.000 0.434 28 L N 6.673 127.509 121.223 -0.645 0.000 3.660 28 L HA -0.255 4.086 4.340 0.001 0.000 0.440 28 L C 0.062 176.631 176.870 -0.502 0.000 1.262 28 L CA 0.361 54.550 54.840 -1.085 0.000 0.837 28 L CB -1.591 39.894 42.059 -0.956 0.000 1.689 28 L HN 0.760 nan 8.230 nan 0.000 0.890 29 D N -1.518 118.734 120.400 -0.246 0.000 3.059 29 D HA -0.142 4.499 4.640 0.001 0.000 0.220 29 D C 0.526 176.799 176.300 -0.044 0.000 1.169 29 D CA 1.817 55.801 54.000 -0.026 0.000 0.902 29 D CB -0.646 40.242 40.800 0.145 0.000 1.116 29 D HN 0.612 nan 8.370 nan 0.000 0.417 30 T N 1.575 116.062 114.554 -0.113 0.000 2.772 30 T HA 0.428 4.778 4.350 0.001 0.000 0.288 30 T C -2.403 172.225 174.700 -0.119 0.000 0.994 30 T CA -1.197 60.845 62.100 -0.096 0.000 0.951 30 T CB 2.757 71.541 68.868 -0.139 0.000 0.933 30 T HN -0.093 nan 8.240 nan 0.000 0.447 31 P HA 0.365 nan 4.420 nan 0.000 0.282 31 P C -0.903 176.351 177.300 -0.076 0.000 1.274 31 P CA -0.395 62.670 63.100 -0.058 0.000 0.770 31 P CB 0.843 32.530 31.700 -0.023 0.000 0.867 32 L N 2.643 123.803 121.223 -0.106 0.000 2.333 32 L HA 0.765 5.105 4.340 0.001 0.000 0.269 32 L C 0.351 177.202 176.870 -0.033 0.000 1.010 32 L CA -1.167 53.608 54.840 -0.108 0.000 0.818 32 L CB 2.115 44.044 42.059 -0.218 0.000 1.306 32 L HN 0.303 nan 8.230 nan 0.000 0.430 33 A N 3.530 126.368 122.820 0.029 0.000 2.285 33 A HA 0.746 5.067 4.320 0.001 0.000 0.310 33 A C -0.850 176.830 177.584 0.161 0.000 1.266 33 A CA -0.380 51.711 52.037 0.090 0.000 0.832 33 A CB 0.364 19.431 19.000 0.112 0.000 1.163 33 A HN 0.599 nan 8.150 nan 0.000 0.499 34 L N 3.546 124.840 121.223 0.118 0.000 2.322 34 L HA 0.782 5.123 4.340 0.001 0.000 0.281 34 L C -0.529 176.453 176.870 0.186 0.000 1.014 34 L CA -0.828 54.060 54.840 0.079 0.000 0.815 34 L CB 1.128 43.171 42.059 -0.027 0.000 1.247 34 L HN 0.833 nan 8.230 nan 0.000 0.421 35 Y N 0.620 120.918 120.300 -0.004 0.000 2.656 35 Y HA 0.596 5.147 4.550 0.002 0.000 0.334 35 Y C -1.185 174.718 175.900 0.005 0.000 1.179 35 Y CA -1.403 56.696 58.100 -0.002 0.000 1.050 35 Y CB 1.393 39.860 38.460 0.013 0.000 1.308 35 Y HN 0.471 nan 8.280 nan 0.000 0.456 36 R N 2.571 123.134 120.500 0.106 0.000 2.294 36 R HA 0.385 4.726 4.340 0.001 0.000 0.319 36 R C -0.868 175.506 176.300 0.124 0.000 0.984 36 R CA -0.419 55.694 56.100 0.022 0.000 0.861 36 R CB 1.123 31.434 30.300 0.018 0.000 1.104 36 R HN 0.938 nan 8.270 nan 0.000 0.451 37 Q N 4.702 124.539 119.800 0.061 0.000 2.471 37 Q HA 0.122 4.463 4.340 0.001 0.000 0.223 37 Q C -1.472 174.564 176.000 0.059 0.000 1.045 37 Q CA -1.719 54.155 55.803 0.118 0.000 0.956 37 Q CB 0.662 29.447 28.738 0.079 0.000 1.249 37 Q HN 0.495 nan 8.270 nan 0.000 0.549 38 P HA -0.216 nan 4.420 nan 0.000 0.218 38 P C 0.290 177.593 177.300 0.006 0.000 1.146 38 P CA 1.541 64.647 63.100 0.011 0.000 0.813 38 P CB 0.069 31.761 31.700 -0.014 0.000 0.778 39 D N -1.404 119.000 120.400 0.007 0.000 2.349 39 D HA 0.065 4.705 4.640 0.001 0.000 0.224 39 D C 1.489 177.789 176.300 0.001 0.000 1.029 39 D CA 0.655 54.657 54.000 0.003 0.000 0.879 39 D CB -0.938 39.866 40.800 0.006 0.000 0.906 39 D HN 0.289 nan 8.370 nan 0.000 0.528 40 G N -0.677 108.124 108.800 0.002 0.000 2.176 40 G HA2 -0.258 3.703 3.960 0.001 0.000 0.253 40 G HA3 -0.258 3.703 3.960 0.001 0.000 0.253 40 G C 0.159 175.050 174.900 -0.015 0.000 0.979 40 G CA 0.191 45.288 45.100 -0.005 0.000 0.641 40 G HN 0.394 nan 8.290 nan 0.000 0.530 41 V N 1.444 121.347 119.914 -0.017 0.000 2.546 41 V HA 0.502 4.623 4.120 0.001 0.000 0.284 41 V C 1.175 177.226 176.094 -0.071 0.000 1.050 41 V CA -0.624 61.657 62.300 -0.031 0.000 0.981 41 V CB 1.720 33.532 31.823 -0.019 0.000 0.990 41 V HN 0.234 nan 8.190 nan 0.000 0.474 42 V N 4.252 124.116 119.914 -0.082 0.000 2.686 42 V HA 0.634 4.754 4.120 0.001 0.000 0.295 42 V C 0.569 176.545 176.094 -0.196 0.000 1.055 42 V CA 0.072 62.287 62.300 -0.143 0.000 1.050 42 V CB 1.314 33.079 31.823 -0.096 0.000 0.984 42 V HN 1.065 nan 8.190 nan 0.000 0.482 43 A N 3.826 126.406 122.820 -0.401 0.000 2.413 43 A HA 0.950 5.271 4.320 0.001 0.000 0.307 43 A C -0.390 177.022 177.584 -0.286 0.000 1.087 43 A CA -0.358 51.441 52.037 -0.395 0.000 0.750 43 A CB 1.863 20.458 19.000 -0.675 0.000 1.296 43 A HN 1.402 nan 8.150 nan 0.000 0.423 44 A N 2.017 124.810 122.820 -0.045 0.000 2.457 44 A HA 0.653 4.974 4.320 0.001 0.000 0.283 44 A C -0.953 176.771 177.584 0.234 0.000 1.166 44 A CA -0.246 51.836 52.037 0.075 0.000 0.740 44 A CB 0.253 19.308 19.000 0.092 0.000 1.181 44 A HN 0.767 nan 8.150 nan 0.000 0.446 45 L N 1.892 123.254 121.223 0.231 0.000 2.333 45 L HA 0.562 4.902 4.340 0.001 0.000 0.269 45 L C -0.222 176.804 176.870 0.258 0.000 1.010 45 L CA -1.259 53.738 54.840 0.260 0.000 0.818 45 L CB 1.707 43.870 42.059 0.173 0.000 1.306 45 L HN 0.664 nan 8.230 nan 0.000 0.430 46 L N 1.429 122.845 121.223 0.322 0.000 2.513 46 L HA 0.038 4.379 4.340 0.001 0.000 0.272 46 L C 0.444 177.371 176.870 0.094 0.000 1.187 46 L CA 0.434 55.437 54.840 0.272 0.000 0.895 46 L CB 0.091 42.293 42.059 0.238 0.000 1.147 46 L HN 0.497 nan 8.230 nan 0.000 0.483 47 D N 5.969 126.403 120.400 0.057 0.000 2.982 47 D HA 0.192 4.832 4.640 0.001 0.000 0.238 47 D C -0.659 175.662 176.300 0.035 0.000 1.168 47 D CA 0.424 54.442 54.000 0.030 0.000 0.947 47 D CB -0.639 40.170 40.800 0.015 0.000 1.147 47 D HN 0.456 nan 8.370 nan 0.000 0.450 48 I N 0.952 121.545 120.570 0.039 0.000 2.560 48 I HA 0.076 4.247 4.170 0.001 0.000 0.283 48 I C -0.267 175.918 176.117 0.115 0.000 1.115 48 I CA -0.954 60.398 61.300 0.086 0.000 1.066 48 I CB 1.575 39.600 38.000 0.042 0.000 1.221 48 I HN 0.008 nan 8.210 nan 0.000 0.450 49 C N 8.021 127.420 119.300 0.165 0.000 2.642 49 C HA 0.142 4.603 4.460 0.001 0.000 0.420 49 C C -0.813 174.347 174.990 0.283 0.000 1.349 49 C CA -0.697 58.424 59.018 0.173 0.000 1.821 49 C CB 0.459 28.357 27.740 0.263 0.000 2.637 49 C HN 0.603 nan 8.230 nan 0.000 0.605 50 P HA -0.108 nan 4.420 nan 0.000 0.222 50 P C 1.248 178.687 177.300 0.231 0.000 1.147 50 P CA 1.355 64.620 63.100 0.276 0.000 0.790 50 P CB -0.222 31.625 31.700 0.245 0.000 0.780 51 H N 0.070 119.194 119.070 0.091 0.000 2.265 51 H HA 0.130 4.687 4.556 0.001 0.000 0.305 51 H C 0.985 176.151 175.328 -0.270 0.000 1.054 51 H CA 1.073 57.087 56.048 -0.058 0.000 1.296 51 H CB 0.330 30.077 29.762 -0.026 0.000 1.395 51 H HN -0.115 nan 8.280 nan 0.000 0.502 52 R N -0.916 119.317 120.500 -0.445 0.000 2.600 52 R HA 0.116 4.457 4.340 0.001 0.000 0.392 52 R C -0.576 175.497 176.300 -0.378 0.000 1.032 52 R CA 0.060 55.748 56.100 -0.686 0.000 1.139 52 R CB 0.667 30.615 30.300 -0.586 0.000 1.400 52 R HN 0.436 nan 8.270 nan 0.000 0.566 53 F N -1.142 118.861 119.950 0.088 0.000 2.795 53 F HA -0.284 4.243 4.527 0.001 0.000 0.297 53 F C 0.707 176.565 175.800 0.096 0.000 0.699 53 F CA -0.016 58.034 58.000 0.083 0.000 1.384 53 F CB -1.755 37.278 39.000 0.054 0.000 1.672 53 F HN 0.155 nan 8.300 nan 0.000 0.345 54 A N 1.356 124.351 122.820 0.291 0.000 2.406 54 A HA 0.441 4.762 4.320 0.001 0.000 0.243 54 A C -1.791 175.878 177.584 0.142 0.000 1.082 54 A CA -0.804 51.351 52.037 0.197 0.000 0.786 54 A CB -0.078 19.065 19.000 0.239 0.000 1.029 54 A HN 0.048 nan 8.150 nan 0.000 0.495 55 P HA 0.158 nan 4.420 nan 0.000 0.280 55 P C 0.470 177.799 177.300 0.048 0.000 1.300 55 P CA -0.025 63.105 63.100 0.051 0.000 0.785 55 P CB 0.616 32.329 31.700 0.021 0.000 0.874 56 L N 2.830 124.079 121.223 0.043 0.000 2.265 56 L HA -0.173 4.168 4.340 0.001 0.000 0.215 56 L C 2.455 179.330 176.870 0.009 0.000 1.117 56 L CA 1.766 56.626 54.840 0.033 0.000 0.782 56 L CB -0.839 41.212 42.059 -0.013 0.000 0.914 56 L HN 0.387 nan 8.230 nan 0.000 0.441 57 S N -1.717 113.989 115.700 0.009 0.000 2.474 57 S HA -0.139 4.332 4.470 0.001 0.000 0.235 57 S C 1.226 175.820 174.600 -0.010 0.000 0.997 57 S CA 0.911 59.111 58.200 -0.000 0.000 0.949 57 S CB -0.251 62.952 63.200 0.005 0.000 0.766 57 S HN 0.358 nan 8.310 nan 0.000 0.517 58 D N 1.684 122.082 120.400 -0.004 0.000 2.339 58 D HA 0.298 4.939 4.640 0.001 0.000 0.217 58 D C 1.013 177.310 176.300 -0.005 0.000 1.050 58 D CA 0.274 54.269 54.000 -0.009 0.000 0.856 58 D CB 0.090 40.883 40.800 -0.012 0.000 0.922 58 D HN 0.530 nan 8.370 nan 0.000 0.518 59 G N 0.403 109.201 108.800 -0.003 0.000 2.532 59 G HA2 0.618 4.578 3.960 0.001 0.000 0.291 59 G HA3 0.618 4.578 3.960 0.001 0.000 0.291 59 G C 0.077 174.962 174.900 -0.026 0.000 1.349 59 G CA -0.559 44.543 45.100 0.003 0.000 1.038 59 G HN 0.182 nan 8.290 nan 0.000 0.518 60 I N -3.110 117.448 120.570 -0.020 0.000 3.002 60 I HA 0.653 4.823 4.170 0.001 0.000 0.310 60 I C -1.207 174.882 176.117 -0.047 0.000 1.087 60 I CA -1.293 59.984 61.300 -0.037 0.000 1.017 60 I CB 2.018 40.009 38.000 -0.015 0.000 1.226 60 I HN 0.189 nan 8.210 nan 0.000 0.443 61 L N 3.322 124.509 121.223 -0.060 0.000 2.349 61 L HA 0.460 4.800 4.340 0.001 0.000 0.275 61 L C -0.293 176.564 176.870 -0.021 0.000 1.115 61 L CA -0.056 54.751 54.840 -0.054 0.000 0.820 61 L CB 1.414 43.439 42.059 -0.056 0.000 1.135 61 L HN 0.404 nan 8.230 nan 0.000 0.445 62 V N 4.742 124.657 119.914 0.002 0.000 2.380 62 V HA 0.364 4.485 4.120 0.001 0.000 0.286 62 V C -0.191 175.899 176.094 -0.007 0.000 1.015 62 V CA -0.837 61.470 62.300 0.011 0.000 0.834 62 V CB 1.151 33.000 31.823 0.044 0.000 1.009 62 V HN 0.861 nan 8.190 nan 0.000 0.428 63 N N 4.202 122.868 118.700 -0.057 0.000 2.740 63 N HA -0.211 4.530 4.740 0.001 0.000 0.248 63 N C 1.172 176.470 175.510 -0.354 0.000 1.062 63 N CA 1.320 54.301 53.050 -0.114 0.000 0.704 63 N CB -1.024 37.450 38.487 -0.022 0.000 0.968 63 N HN 1.494 nan 8.380 nan 0.000 0.547 64 G N -1.335 107.301 108.800 -0.274 0.000 2.179 64 G HA2 -0.332 3.629 3.960 0.001 0.000 0.260 64 G HA3 -0.332 3.629 3.960 0.001 0.000 0.260 64 G C -0.172 174.514 174.900 -0.358 0.000 0.977 64 G CA 0.913 45.820 45.100 -0.321 0.000 0.641 64 G HN 0.788 nan 8.290 nan 0.000 0.533 65 H N -1.147 117.957 119.070 0.055 0.000 2.492 65 H HA 0.620 5.177 4.556 0.001 0.000 0.345 65 H C -0.064 175.281 175.328 0.028 0.000 1.136 65 H CA -1.097 54.997 56.048 0.077 0.000 1.202 65 H CB 1.937 31.739 29.762 0.066 0.000 1.524 65 H HN 0.190 nan 8.280 nan 0.000 0.506 66 L N 2.602 123.903 121.223 0.130 0.000 2.418 66 L HA 0.100 4.441 4.340 0.001 0.000 0.274 66 L C -0.005 176.968 176.870 0.171 0.000 1.135 66 L CA 0.254 55.085 54.840 -0.015 0.000 0.870 66 L CB 0.471 42.410 42.059 -0.199 0.000 1.154 66 L HN 0.667 nan 8.230 nan 0.000 0.462 67 Q N 5.161 125.029 119.800 0.113 0.000 2.290 67 Q HA 0.239 4.580 4.340 0.001 0.000 0.259 67 Q C -0.792 175.312 176.000 0.173 0.000 0.941 67 Q CA -0.721 55.174 55.803 0.152 0.000 0.912 67 Q CB 1.324 30.123 28.738 0.102 0.000 1.244 67 Q HN 0.869 nan 8.270 nan 0.000 0.441 68 C N 6.789 126.245 119.300 0.261 0.000 2.648 68 C HA 0.224 4.685 4.460 0.001 0.000 0.419 68 C C -0.953 174.148 174.990 0.185 0.000 1.352 68 C CA -1.338 57.833 59.018 0.256 0.000 1.816 68 C CB 0.188 28.146 27.740 0.363 0.000 2.598 68 C HN 0.771 nan 8.230 nan 0.000 0.598 69 P HA -0.083 nan 4.420 nan 0.000 0.237 69 P C 0.929 178.300 177.300 0.119 0.000 1.178 69 P CA 1.378 64.534 63.100 0.094 0.000 0.766 69 P CB -0.051 31.673 31.700 0.040 0.000 0.876 70 Y N 0.526 120.816 120.300 -0.017 0.000 2.186 70 Y HA -0.046 4.505 4.550 0.001 0.000 0.286 70 Y C 1.470 177.166 175.900 -0.341 0.000 1.109 70 Y CA 0.859 58.843 58.100 -0.194 0.000 1.099 70 Y CB 0.158 38.527 38.460 -0.151 0.000 1.030 70 Y HN 0.007 nan 8.280 nan 0.000 0.495 71 H N -1.189 118.026 119.070 0.240 0.000 2.581 71 H HA 0.289 4.845 4.556 0.001 0.000 0.275 71 H C 0.942 176.421 175.328 0.251 0.000 1.126 71 H CA 0.446 56.599 56.048 0.174 0.000 1.097 71 H CB 0.981 30.748 29.762 0.008 0.000 1.626 71 H HN 0.565 nan 8.280 nan 0.000 0.565 72 G N 0.831 109.779 108.800 0.247 0.000 2.159 72 G HA2 -0.296 3.665 3.960 0.001 0.000 0.256 72 G HA3 -0.296 3.665 3.960 0.001 0.000 0.256 72 G C 0.204 175.149 174.900 0.076 0.000 0.977 72 G CA -0.075 45.115 45.100 0.150 0.000 0.652 72 G HN 0.300 nan 8.290 nan 0.000 0.531 73 L N 0.543 121.816 121.223 0.084 0.000 2.485 73 L HA 0.329 4.670 4.340 0.001 0.000 0.275 73 L C 0.736 177.485 176.870 -0.202 0.000 1.207 73 L CA 0.532 55.295 54.840 -0.128 0.000 0.855 73 L CB 0.388 42.382 42.059 -0.109 0.000 1.114 73 L HN 0.300 nan 8.230 nan 0.000 0.485 74 E N 2.489 122.449 120.200 -0.400 0.000 2.212 74 E HA 0.577 4.928 4.350 0.001 0.000 0.268 74 E C -1.469 174.779 176.600 -0.587 0.000 0.902 74 E CA -0.558 55.690 56.400 -0.254 0.000 0.779 74 E CB 2.018 31.704 29.700 -0.023 0.000 1.172 74 E HN 0.206 nan 8.360 nan 0.000 0.409 75 F N 0.917 120.922 119.950 0.091 0.000 2.577 75 F HA 0.258 4.786 4.527 0.001 0.000 0.318 75 F C 0.136 176.034 175.800 0.164 0.000 1.065 75 F CA -1.117 56.940 58.000 0.096 0.000 0.929 75 F CB 1.382 40.454 39.000 0.120 0.000 1.237 75 F HN 0.390 nan 8.300 nan 0.000 0.468 76 D N -0.207 120.385 120.400 0.320 0.000 2.437 76 D HA 0.370 5.011 4.640 0.001 0.000 0.259 76 D C 1.326 177.820 176.300 0.323 0.000 1.118 76 D CA -0.615 53.585 54.000 0.333 0.000 1.017 76 D CB 0.698 41.631 40.800 0.222 0.000 1.120 76 D HN 0.617 nan 8.370 nan 0.000 0.541 77 G N -1.005 107.957 108.800 0.269 0.000 2.499 77 G HA2 -0.114 3.847 3.960 0.001 0.000 0.221 77 G HA3 -0.114 3.847 3.960 0.001 0.000 0.221 77 G C 1.221 176.202 174.900 0.136 0.000 1.109 77 G CA 0.570 45.775 45.100 0.176 0.000 0.749 77 G HN 0.648 nan 8.290 nan 0.000 0.568 78 G N -0.941 107.941 108.800 0.137 0.000 3.042 78 G HA2 0.392 4.353 3.960 0.001 0.000 0.212 78 G HA3 0.392 4.353 3.960 0.001 0.000 0.212 78 G C 1.203 176.172 174.900 0.115 0.000 1.166 78 G CA 0.455 45.617 45.100 0.103 0.000 0.767 78 G HN 1.349 nan 8.290 nan 0.000 0.546 79 G N -0.803 108.101 108.800 0.173 0.000 2.176 79 G HA2 -0.281 3.680 3.960 0.001 0.000 0.253 79 G HA3 -0.281 3.680 3.960 0.001 0.000 0.253 79 G C 0.296 175.355 174.900 0.266 0.000 0.979 79 G CA 0.356 45.569 45.100 0.188 0.000 0.641 79 G HN 0.756 nan 8.290 nan 0.000 0.530 80 Q N 0.225 120.155 119.800 0.216 0.000 2.304 80 Q HA 0.446 4.787 4.340 0.001 0.000 0.260 80 Q C 0.735 176.833 176.000 0.163 0.000 0.965 80 Q CA -0.341 55.562 55.803 0.167 0.000 0.898 80 Q CB 0.680 29.470 28.738 0.087 0.000 1.196 80 Q HN 0.569 nan 8.270 nan 0.000 0.402 81 C N 5.489 124.843 119.300 0.090 0.000 2.624 81 C HA 0.234 4.694 4.460 0.001 0.000 0.397 81 C C 1.440 176.321 174.990 -0.182 0.000 1.331 81 C CA -0.194 58.699 59.018 -0.208 0.000 1.716 81 C CB -1.028 26.579 27.740 -0.222 0.000 2.452 81 C HN 0.799 nan 8.230 nan 0.000 0.586 82 V N 3.511 123.279 119.914 -0.242 0.000 3.660 82 V HA 0.359 4.480 4.120 0.001 0.000 0.276 82 V C 0.636 176.655 176.094 -0.124 0.000 1.317 82 V CA 0.607 62.784 62.300 -0.205 0.000 1.097 82 V CB -1.061 30.542 31.823 -0.366 0.000 0.863 82 V HN 0.949 nan 8.190 nan 0.000 0.438 83 H N 1.119 120.019 119.070 -0.284 0.000 3.137 83 H HA 0.405 4.961 4.556 0.001 0.000 0.336 83 H C -1.933 173.261 175.328 -0.222 0.000 1.055 83 H CA -0.366 55.551 56.048 -0.219 0.000 1.349 83 H CB 1.925 31.575 29.762 -0.186 0.000 1.939 83 H HN 0.335 nan 8.280 nan 0.000 0.487 84 N N 6.567 124.865 118.700 -0.670 0.000 2.524 84 N HA 0.208 4.949 4.740 0.001 0.000 0.261 84 N C -2.187 172.883 175.510 -0.733 0.000 0.998 84 N CA -2.187 50.528 53.050 -0.559 0.000 0.915 84 N CB 1.954 40.269 38.487 -0.287 0.000 1.187 84 N HN 0.369 nan 8.380 nan 0.000 0.507 85 P HA 0.038 nan 4.420 nan 0.000 0.245 85 P C -0.658 176.252 177.300 -0.651 0.000 1.212 85 P CA 0.503 63.190 63.100 -0.689 0.000 0.774 85 P CB 0.025 31.391 31.700 -0.557 0.000 0.999 86 H N -0.181 118.773 119.070 -0.194 0.000 2.472 86 H HA 0.404 4.960 4.556 0.001 0.000 0.338 86 H C 1.519 176.773 175.328 -0.122 0.000 1.133 86 H CA 0.300 56.262 56.048 -0.143 0.000 1.216 86 H CB 1.259 30.916 29.762 -0.175 0.000 1.497 86 H HN 0.088 nan 8.280 nan 0.000 0.500 87 G N 2.912 111.727 108.800 0.024 0.000 2.634 87 G HA2 -0.452 3.508 3.960 0.001 0.000 0.309 87 G HA3 -0.452 3.508 3.960 0.001 0.000 0.309 87 G C 0.960 175.842 174.900 -0.030 0.000 1.265 87 G CA 0.860 45.954 45.100 -0.010 0.000 0.998 87 G HN 0.777 nan 8.290 nan 0.000 0.551 88 N N 1.907 120.587 118.700 -0.033 0.000 2.571 88 N HA 0.354 5.095 4.740 0.001 0.000 0.189 88 N C 1.809 177.290 175.510 -0.048 0.000 1.154 88 N CA 1.686 54.715 53.050 -0.035 0.000 0.907 88 N CB -0.264 38.206 38.487 -0.030 0.000 0.977 88 N HN 2.318 nan 8.380 nan 0.000 0.449 89 G N -1.278 107.480 108.800 -0.070 0.000 2.179 89 G HA2 -0.241 3.719 3.960 0.001 0.000 0.257 89 G HA3 -0.241 3.719 3.960 0.001 0.000 0.257 89 G C 0.288 175.132 174.900 -0.093 0.000 1.010 89 G CA 0.217 45.253 45.100 -0.107 0.000 0.736 89 G HN 0.841 nan 8.290 nan 0.000 0.513 90 A N -0.307 122.471 122.820 -0.071 0.000 2.466 90 A HA 0.646 4.967 4.320 0.001 0.000 0.238 90 A C 0.938 178.479 177.584 -0.072 0.000 1.074 90 A CA 0.433 52.435 52.037 -0.059 0.000 0.774 90 A CB 0.247 19.220 19.000 -0.045 0.000 1.015 90 A HN 0.614 nan 8.150 nan 0.000 0.498 91 R N 2.168 122.633 120.500 -0.058 0.000 2.585 91 R HA 0.270 4.611 4.340 0.001 0.000 0.278 91 R C -2.615 173.667 176.300 -0.031 0.000 1.663 91 R CA -1.245 54.820 56.100 -0.059 0.000 1.592 91 R CB 0.782 31.040 30.300 -0.071 0.000 1.200 91 R HN 0.672 nan 8.270 nan 0.000 0.611 92 P HA 0.072 nan 4.420 nan 0.000 0.272 92 P C 0.552 177.859 177.300 0.011 0.000 1.230 92 P CA -0.155 62.942 63.100 -0.006 0.000 0.788 92 P CB 1.033 32.729 31.700 -0.006 0.000 0.949 93 A N 1.880 124.711 122.820 0.017 0.000 2.024 93 A HA -0.173 4.147 4.320 0.001 0.000 0.220 93 A C 2.122 179.735 177.584 0.048 0.000 1.164 93 A CA 1.963 54.018 52.037 0.031 0.000 0.643 93 A CB -1.495 17.520 19.000 0.025 0.000 0.806 93 A HN 0.689 nan 8.150 nan 0.000 0.451 94 S N -0.417 115.310 115.700 0.045 0.000 2.500 94 S HA 0.027 4.498 4.470 0.001 0.000 0.239 94 S C 1.369 176.024 174.600 0.092 0.000 0.989 94 S CA 1.088 59.324 58.200 0.061 0.000 0.951 94 S CB -0.485 62.745 63.200 0.049 0.000 0.759 94 S HN 0.494 nan 8.310 nan 0.000 0.523 95 L N 0.888 122.167 121.223 0.092 0.000 2.592 95 L HA 0.227 4.568 4.340 0.001 0.000 0.227 95 L C 0.172 177.199 176.870 0.263 0.000 1.127 95 L CA -0.232 54.695 54.840 0.146 0.000 0.884 95 L CB -0.405 41.691 42.059 0.062 0.000 1.065 95 L HN 0.244 nan 8.230 nan 0.000 0.457 96 N N 0.415 119.235 118.700 0.200 0.000 2.525 96 N HA 0.160 4.901 4.740 0.001 0.000 0.271 96 N C -0.457 175.169 175.510 0.192 0.000 1.194 96 N CA 0.023 53.216 53.050 0.240 0.000 0.964 96 N CB 2.644 41.214 38.487 0.138 0.000 1.126 96 N HN -0.200 nan 8.380 nan 0.000 0.452 97 V N 1.318 121.317 119.914 0.142 0.000 2.630 97 V HA 0.309 4.429 4.120 0.001 0.000 0.305 97 V C 0.376 176.463 176.094 -0.013 0.000 1.046 97 V CA -0.995 61.290 62.300 -0.024 0.000 0.934 97 V CB 1.579 33.212 31.823 -0.316 0.000 1.003 97 V HN 0.667 nan 8.190 nan 0.000 0.451 98 R N 3.417 123.895 120.500 -0.038 0.000 2.570 98 R HA 0.277 4.618 4.340 0.001 0.000 0.277 98 R C -0.230 175.999 176.300 -0.119 0.000 1.039 98 R CA 0.414 56.442 56.100 -0.120 0.000 1.065 98 R CB 0.526 30.709 30.300 -0.194 0.000 0.964 98 R HN 0.786 nan 8.270 nan 0.000 0.428 99 S N 3.452 119.049 115.700 -0.171 0.000 2.503 99 S HA 0.569 5.040 4.470 0.001 0.000 0.301 99 S C -1.273 173.210 174.600 -0.196 0.000 1.087 99 S CA -0.727 57.444 58.200 -0.048 0.000 1.042 99 S CB 0.626 63.842 63.200 0.026 0.000 1.043 99 S HN 0.431 nan 8.310 nan 0.000 0.489 100 F N 3.150 123.135 119.950 0.058 0.000 2.450 100 F HA 0.494 5.021 4.527 0.001 0.000 0.332 100 F C -2.041 173.825 175.800 0.110 0.000 1.093 100 F CA -2.148 55.902 58.000 0.082 0.000 1.003 100 F CB 1.001 40.050 39.000 0.081 0.000 1.151 100 F HN 0.370 nan 8.300 nan 0.000 0.474 101 P HA 0.138 nan 4.420 nan 0.000 0.264 101 P C -1.098 176.462 177.300 0.433 0.000 1.193 101 P CA 0.084 63.350 63.100 0.276 0.000 0.763 101 P CB 0.936 32.736 31.700 0.166 0.000 0.810 102 V N 4.860 124.995 119.914 0.369 0.000 2.760 102 V HA 0.574 4.695 4.120 0.001 0.000 0.309 102 V C -1.311 174.918 176.094 0.224 0.000 1.077 102 V CA -0.711 61.794 62.300 0.341 0.000 0.910 102 V CB 2.482 34.415 31.823 0.183 0.000 1.008 102 V HN 0.161 nan 8.190 nan 0.000 0.424 103 V N 5.581 125.601 119.914 0.176 0.000 2.623 103 V HA 0.494 4.615 4.120 0.001 0.000 0.304 103 V C -0.375 175.756 176.094 0.062 0.000 1.054 103 V CA -0.583 61.732 62.300 0.025 0.000 0.882 103 V CB 1.832 33.529 31.823 -0.209 0.000 1.002 103 V HN 0.994 nan 8.190 nan 0.000 0.424 104 E N 5.288 125.502 120.200 0.022 0.000 2.115 104 E HA 0.626 4.976 4.350 0.001 0.000 0.282 104 E C -0.395 176.222 176.600 0.027 0.000 0.987 104 E CA -0.523 55.886 56.400 0.015 0.000 0.797 104 E CB 0.905 30.594 29.700 -0.018 0.000 1.086 104 E HN 0.641 nan 8.360 nan 0.000 0.397 105 R N 3.670 124.223 120.500 0.088 0.000 2.604 105 R HA 0.147 4.488 4.340 0.001 0.000 0.270 105 R C -1.121 175.254 176.300 0.125 0.000 1.052 105 R CA -0.407 55.741 56.100 0.081 0.000 0.902 105 R CB 1.022 31.342 30.300 0.034 0.000 1.233 105 R HN 0.572 nan 8.270 nan 0.000 0.455 106 D N 2.623 123.071 120.400 0.081 0.000 2.708 106 D HA -0.243 4.398 4.640 0.001 0.000 0.236 106 D C 0.062 176.381 176.300 0.033 0.000 1.146 106 D CA 1.532 55.587 54.000 0.091 0.000 0.662 106 D CB -1.101 39.819 40.800 0.198 0.000 1.059 106 D HN 1.003 nan 8.370 nan 0.000 0.428 107 A N -1.313 121.501 122.820 -0.009 0.000 2.822 107 A HA -0.182 4.139 4.320 0.001 0.000 0.287 107 A C 0.176 177.676 177.584 -0.140 0.000 1.479 107 A CA 1.406 53.407 52.037 -0.059 0.000 0.779 107 A CB -1.634 17.339 19.000 -0.045 0.000 1.022 107 A HN 0.516 nan 8.150 nan 0.000 0.532 108 L N -0.912 120.206 121.223 -0.174 0.000 2.434 108 L HA 0.635 4.976 4.340 0.001 0.000 0.260 108 L C -0.339 176.308 176.870 -0.370 0.000 0.983 108 L CA -1.105 53.492 54.840 -0.405 0.000 0.820 108 L CB 1.930 43.605 42.059 -0.640 0.000 1.361 108 L HN 0.195 nan 8.230 nan 0.000 0.410 109 I N 1.172 121.449 120.570 -0.488 0.000 2.330 109 I HA 0.223 4.394 4.170 0.001 0.000 0.286 109 I C -0.871 175.045 176.117 -0.335 0.000 1.025 109 I CA -0.429 60.695 61.300 -0.293 0.000 1.197 109 I CB 0.648 38.508 38.000 -0.233 0.000 1.358 109 I HN 0.496 nan 8.210 nan 0.000 0.467 110 W N 7.191 128.439 121.300 -0.087 0.000 2.365 110 W HA 0.630 5.291 4.660 0.001 0.000 0.316 110 W C 0.105 176.803 176.519 0.297 0.000 1.164 110 W CA -0.274 57.100 57.345 0.050 0.000 1.204 110 W CB 1.258 30.674 29.460 -0.073 0.000 1.213 110 W HN 0.217 nan 8.180 nan 0.000 0.539 111 I N 2.398 123.371 120.570 0.672 0.000 2.730 111 I HA 0.276 4.447 4.170 0.001 0.000 0.298 111 I C -1.067 175.365 176.117 0.525 0.000 1.089 111 I CA -1.145 60.495 61.300 0.568 0.000 1.041 111 I CB 2.406 40.535 38.000 0.216 0.000 1.235 111 I HN 0.416 nan 8.210 nan 0.000 0.423 112 W N 7.955 129.282 121.300 0.044 0.000 2.299 112 W HA 0.374 5.035 4.660 0.001 0.000 0.319 112 W C -2.272 174.270 176.519 0.038 0.000 1.008 112 W CA -1.919 55.262 57.345 -0.274 0.000 1.384 112 W CB 1.764 30.712 29.460 -0.854 0.000 1.220 112 W HN 0.332 nan 8.180 nan 0.000 0.402 113 P HA 0.070 nan 4.420 nan 0.000 0.245 113 P C 0.813 178.143 177.300 0.050 0.000 1.206 113 P CA 0.586 63.717 63.100 0.052 0.000 0.781 113 P CB 0.965 32.567 31.700 -0.163 0.000 0.994 114 G N 0.185 108.850 108.800 -0.226 0.000 2.882 114 G HA2 0.074 4.035 3.960 0.001 0.000 0.164 114 G HA3 0.074 4.035 3.960 0.001 0.000 0.164 114 G C -0.662 174.390 174.900 0.254 0.000 1.429 114 G CA -0.201 44.871 45.100 -0.046 0.000 1.059 114 G HN -0.015 nan 8.290 nan 0.000 0.581 115 D N 1.460 122.048 120.400 0.314 0.000 2.402 115 D HA 0.061 4.702 4.640 0.001 0.000 0.268 115 D C -0.823 175.655 176.300 0.296 0.000 1.294 115 D CA -1.439 52.717 54.000 0.260 0.000 0.945 115 D CB 1.434 42.354 40.800 0.200 0.000 1.112 115 D HN -0.030 nan 8.370 nan 0.000 0.517 116 P HA -0.147 nan 4.420 nan 0.000 0.221 116 P C 0.942 178.150 177.300 -0.153 0.000 1.145 116 P CA 0.743 63.824 63.100 -0.033 0.000 0.795 116 P CB 0.199 31.876 31.700 -0.039 0.000 0.775 117 A N -0.200 122.572 122.820 -0.080 0.000 2.066 117 A HA -0.017 4.304 4.320 0.001 0.000 0.218 117 A C 2.134 179.625 177.584 -0.155 0.000 1.157 117 A CA 0.830 52.810 52.037 -0.096 0.000 0.670 117 A CB -1.190 17.786 19.000 -0.040 0.000 0.804 117 A HN 0.200 nan 8.150 nan 0.000 0.453 118 L N -0.601 120.506 121.223 -0.193 0.000 2.628 118 L HA 0.254 4.595 4.340 0.001 0.000 0.229 118 L C 0.990 177.383 176.870 -0.793 0.000 1.137 118 L CA -0.157 54.529 54.840 -0.257 0.000 0.909 118 L CB 0.006 42.087 42.059 0.037 0.000 1.137 118 L HN 0.312 nan 8.230 nan 0.000 0.470 119 A N 0.833 122.952 122.820 -1.168 0.000 2.350 119 A HA 0.245 4.566 4.320 0.001 0.000 0.293 119 A C -0.609 176.624 177.584 -0.585 0.000 1.231 119 A CA -0.101 50.939 52.037 -1.662 0.000 0.883 119 A CB -0.113 17.931 19.000 -1.592 0.000 1.133 119 A HN 0.205 nan 8.150 nan 0.000 0.533 120 D N 4.052 124.263 120.400 -0.314 0.000 2.440 120 D HA 0.388 5.029 4.640 0.001 0.000 0.239 120 D C -1.428 175.033 176.300 0.269 0.000 1.084 120 D CA -1.975 52.035 54.000 0.016 0.000 0.843 120 D CB 1.514 42.293 40.800 -0.034 0.000 1.097 120 D HN 0.204 nan 8.370 nan 0.000 0.531 121 P HA -0.082 nan 4.420 nan 0.000 0.222 121 P C 1.186 178.341 177.300 -0.242 0.000 1.142 121 P CA 0.706 63.714 63.100 -0.155 0.000 0.788 121 P CB 0.205 31.819 31.700 -0.143 0.000 0.767 122 G N -0.166 108.572 108.800 -0.102 0.000 2.848 122 G HA2 0.075 4.035 3.960 0.001 0.000 0.208 122 G HA3 0.075 4.035 3.960 0.001 0.000 0.208 122 G C 1.374 176.210 174.900 -0.108 0.000 1.152 122 G CA 0.520 45.551 45.100 -0.114 0.000 0.789 122 G HN 0.398 nan 8.290 nan 0.000 0.531 123 A N 0.033 122.822 122.820 -0.052 0.000 2.345 123 A HA 0.502 4.823 4.320 0.001 0.000 0.225 123 A C 0.724 178.231 177.584 -0.128 0.000 1.243 123 A CA -0.448 51.593 52.037 0.006 0.000 0.875 123 A CB -0.028 19.093 19.000 0.200 0.000 0.929 123 A HN 0.286 nan 8.150 nan 0.000 0.502 124 I N 1.909 122.205 120.570 -0.457 0.000 2.471 124 I HA 0.135 4.305 4.170 0.001 0.000 0.286 124 I C -2.037 173.722 176.117 -0.596 0.000 1.079 124 I CA -1.742 59.047 61.300 -0.852 0.000 1.398 124 I CB 0.863 38.106 38.000 -1.261 0.000 1.403 124 I HN 0.092 nan 8.210 nan 0.000 0.530 125 P HA -0.085 nan 4.420 nan 0.000 0.266 125 P C -0.803 176.483 177.300 -0.023 0.000 1.186 125 P CA 0.011 63.013 63.100 -0.163 0.000 0.767 125 P CB 0.353 32.145 31.700 0.154 0.000 0.820 126 D N 1.579 121.938 120.400 -0.067 0.000 2.347 126 D HA 0.192 4.833 4.640 0.001 0.000 0.235 126 D C -1.016 175.204 176.300 -0.133 0.000 1.149 126 D CA -0.119 53.846 54.000 -0.059 0.000 0.850 126 D CB -0.295 40.433 40.800 -0.120 0.000 1.061 126 D HN 0.119 nan 8.370 nan 0.000 0.487 127 F N 2.367 122.332 119.950 0.024 0.000 2.818 127 F HA 0.344 4.872 4.527 0.001 0.000 0.369 127 F C 1.787 177.585 175.800 -0.003 0.000 1.327 127 F CA -0.730 57.294 58.000 0.040 0.000 1.211 127 F CB 1.078 40.145 39.000 0.112 0.000 1.036 127 F HN 0.561 nan 8.300 nan 0.000 0.510 128 G N 0.194 109.029 108.800 0.058 0.000 2.475 128 G HA2 -0.362 3.599 3.960 0.001 0.000 0.220 128 G HA3 -0.362 3.599 3.960 0.001 0.000 0.220 128 G C 1.879 176.769 174.900 -0.018 0.000 1.125 128 G CA 1.378 46.490 45.100 0.021 0.000 0.755 128 G HN 0.648 nan 8.290 nan 0.000 0.565 129 C N 0.180 119.418 119.300 -0.103 0.000 2.403 129 C HA 0.059 4.520 4.460 0.001 0.000 0.282 129 C C 2.648 177.542 174.990 -0.161 0.000 1.297 129 C CA 0.703 59.543 59.018 -0.295 0.000 1.785 129 C CB -1.208 26.192 27.740 -0.567 0.000 1.963 129 C HN 0.454 nan 8.230 nan 0.000 0.507 130 R N 1.280 121.764 120.500 -0.026 0.000 2.193 130 R HA -0.006 4.335 4.340 0.001 0.000 0.229 130 R C 1.604 177.915 176.300 0.019 0.000 1.110 130 R CA 1.690 57.798 56.100 0.014 0.000 0.988 130 R CB -0.197 30.136 30.300 0.054 0.000 0.871 130 R HN 0.742 nan 8.270 nan 0.000 0.458 131 V N -2.977 116.952 119.914 0.025 0.000 3.078 131 V HA 0.211 4.332 4.120 0.001 0.000 0.344 131 V C -0.308 175.814 176.094 0.047 0.000 1.409 131 V CA -0.698 61.621 62.300 0.030 0.000 1.146 131 V CB 0.485 32.322 31.823 0.023 0.000 1.126 131 V HN -0.086 nan 8.190 nan 0.000 0.513 132 D N 3.127 123.571 120.400 0.073 0.000 2.295 132 D HA 0.311 4.952 4.640 0.001 0.000 0.248 132 D C -1.201 175.183 176.300 0.140 0.000 1.154 132 D CA -1.723 52.352 54.000 0.125 0.000 0.857 132 D CB 2.514 43.444 40.800 0.216 0.000 1.117 132 D HN 0.193 nan 8.370 nan 0.000 0.468 133 P HA -0.118 nan 4.420 nan 0.000 0.223 133 P C 0.764 178.087 177.300 0.038 0.000 1.144 133 P CA 0.556 63.687 63.100 0.052 0.000 0.783 133 P CB 0.243 31.961 31.700 0.030 0.000 0.771 134 A N -2.206 120.649 122.820 0.058 0.000 2.208 134 A HA 0.064 4.385 4.320 0.001 0.000 0.209 134 A C 0.406 177.871 177.584 -0.197 0.000 1.161 134 A CA 0.363 52.362 52.037 -0.065 0.000 0.782 134 A CB -0.633 18.317 19.000 -0.085 0.000 0.816 134 A HN 0.128 nan 8.150 nan 0.000 0.477 135 Y N -1.537 118.739 120.300 -0.040 0.000 2.524 135 Y HA 0.642 5.193 4.550 0.001 0.000 0.344 135 Y C 0.199 176.053 175.900 -0.077 0.000 1.012 135 Y CA -1.212 56.846 58.100 -0.070 0.000 1.068 135 Y CB 1.321 39.755 38.460 -0.042 0.000 1.249 135 Y HN 0.108 nan 8.280 nan 0.000 0.468 136 R N 0.868 121.396 120.500 0.047 0.000 2.310 136 R HA 0.546 4.887 4.340 0.001 0.000 0.324 136 R C -1.605 174.692 176.300 -0.005 0.000 0.955 136 R CA -0.370 55.721 56.100 -0.015 0.000 0.830 136 R CB 0.774 31.018 30.300 -0.093 0.000 1.154 136 R HN 0.656 nan 8.270 nan 0.000 0.458 137 T N 4.608 119.169 114.554 0.011 0.000 2.797 137 T HA 0.554 4.905 4.350 0.001 0.000 0.279 137 T C -0.815 173.889 174.700 0.007 0.000 0.991 137 T CA -0.523 61.583 62.100 0.011 0.000 0.979 137 T CB 1.196 70.073 68.868 0.015 0.000 0.943 137 T HN 0.486 nan 8.240 nan 0.000 0.444 138 V N 0.322 120.248 119.914 0.021 0.000 2.841 138 V HA 1.095 5.216 4.120 0.001 0.000 0.310 138 V C -0.075 176.054 176.094 0.057 0.000 1.090 138 V CA -0.500 61.821 62.300 0.034 0.000 0.930 138 V CB 1.547 33.402 31.823 0.052 0.000 1.014 138 V HN 1.104 nan 8.190 nan 0.000 0.425 139 G N 0.975 109.791 108.800 0.026 0.000 2.494 139 G HA2 0.939 4.900 3.960 0.001 0.000 0.308 139 G HA3 0.939 4.900 3.960 0.001 0.000 0.308 139 G C -0.418 174.355 174.900 -0.213 0.000 1.263 139 G CA 0.178 45.261 45.100 -0.027 0.000 0.840 139 G HN 1.838 nan 8.290 nan 0.000 0.479 140 G N -2.091 106.229 108.800 -0.799 0.000 2.490 140 G HA2 0.602 4.563 3.960 0.001 0.000 0.308 140 G HA3 0.602 4.563 3.960 0.001 0.000 0.308 140 G C -2.289 171.924 174.900 -1.145 0.000 1.286 140 G CA -0.280 44.341 45.100 -0.799 0.000 0.825 140 G HN 1.432 nan 8.290 nan 0.000 0.479 141 Y N -0.009 119.902 120.300 -0.647 0.000 2.485 141 Y HA 0.724 5.275 4.550 0.001 0.000 0.345 141 Y C 0.059 175.895 175.900 -0.107 0.000 0.998 141 Y CA -0.247 57.592 58.100 -0.434 0.000 1.059 141 Y CB 2.308 40.612 38.460 -0.260 0.000 1.234 141 Y HN 0.977 nan 8.280 nan 0.000 0.461 142 G N 2.968 111.124 108.800 -1.073 0.000 2.719 142 G HA2 0.391 4.351 3.960 0.001 0.000 0.298 142 G HA3 0.391 4.351 3.960 0.001 0.000 0.298 142 G C -2.468 171.926 174.900 -0.842 0.000 1.411 142 G CA -0.816 43.888 45.100 -0.661 0.000 0.991 142 G HN 0.877 nan 8.290 nan 0.000 0.509 143 H N 0.429 119.199 119.070 -0.500 0.000 2.457 143 H HA 0.717 5.274 4.556 0.001 0.000 0.335 143 H C -0.828 174.432 175.328 -0.114 0.000 1.115 143 H CA -0.441 55.464 56.048 -0.237 0.000 1.219 143 H CB 1.767 31.518 29.762 -0.018 0.000 1.471 143 H HN 0.340 nan 8.280 nan 0.000 0.491 144 V N 4.640 124.175 119.914 -0.633 0.000 2.638 144 V HA 0.122 4.243 4.120 0.001 0.000 0.306 144 V C -0.325 175.519 176.094 -0.417 0.000 1.052 144 V CA -0.999 61.082 62.300 -0.365 0.000 0.885 144 V CB 1.991 33.710 31.823 -0.174 0.000 0.999 144 V HN 0.868 nan 8.190 nan 0.000 0.424 145 D N 3.505 123.778 120.400 -0.211 0.000 2.801 145 D HA 0.283 4.924 4.640 0.001 0.000 0.232 145 D C -0.081 176.172 176.300 -0.079 0.000 1.128 145 D CA 0.342 54.271 54.000 -0.118 0.000 1.003 145 D CB 0.452 41.237 40.800 -0.025 0.000 1.110 145 D HN 0.784 nan 8.370 nan 0.000 0.477 146 C N -0.541 118.704 119.300 -0.091 0.000 3.173 146 C HA 0.470 4.930 4.460 0.001 0.000 0.310 146 C C 0.091 175.072 174.990 -0.014 0.000 1.306 146 C CA -1.323 57.665 59.018 -0.050 0.000 1.426 146 C CB 1.650 29.354 27.740 -0.061 0.000 1.800 146 C HN 0.318 nan 8.230 nan 0.000 0.470 147 N N 0.856 119.563 118.700 0.010 0.000 2.458 147 N HA 0.004 4.744 4.740 0.001 0.000 0.258 147 N C 0.988 176.542 175.510 0.074 0.000 1.219 147 N CA 0.446 53.541 53.050 0.076 0.000 0.902 147 N CB 0.600 39.102 38.487 0.024 0.000 1.076 147 N HN 0.999 nan 8.380 nan 0.000 0.455 148 Y N 3.179 123.496 120.300 0.028 0.000 2.315 148 Y HA -0.111 4.440 4.550 0.001 0.000 0.288 148 Y C 1.650 177.572 175.900 0.037 0.000 1.154 148 Y CA 1.067 59.184 58.100 0.029 0.000 1.229 148 Y CB -0.096 38.419 38.460 0.091 0.000 0.980 148 Y HN 0.467 nan 8.280 nan 0.000 0.540 149 K N 0.809 120.813 120.400 -0.659 0.000 2.283 149 K HA -0.052 4.269 4.320 0.001 0.000 0.202 149 K C 1.842 178.304 176.600 -0.231 0.000 1.048 149 K CA 1.308 57.278 56.287 -0.528 0.000 0.948 149 K CB -0.166 32.021 32.500 -0.522 0.000 0.742 149 K HN 0.451 nan 8.250 nan 0.000 0.458 150 L N 0.480 121.606 121.223 -0.163 0.000 2.156 150 L HA -0.121 4.220 4.340 0.001 0.000 0.208 150 L C 2.097 178.901 176.870 -0.110 0.000 1.095 150 L CA 0.826 55.596 54.840 -0.117 0.000 0.770 150 L CB -0.197 41.805 42.059 -0.095 0.000 0.914 150 L HN 0.178 nan 8.230 nan 0.000 0.439 151 L N -1.298 119.863 121.223 -0.104 0.000 2.270 151 L HA -0.091 4.249 4.340 0.001 0.000 0.210 151 L C 2.373 179.201 176.870 -0.070 0.000 1.104 151 L CA 0.223 54.990 54.840 -0.121 0.000 0.804 151 L CB -0.051 41.893 42.059 -0.192 0.000 0.937 151 L HN 0.032 nan 8.230 nan 0.000 0.450 152 V N -0.329 119.568 119.914 -0.028 0.000 2.307 152 V HA -0.272 3.849 4.120 0.001 0.000 0.245 152 V C 2.082 178.172 176.094 -0.006 0.000 1.045 152 V CA 1.755 64.078 62.300 0.040 0.000 1.024 152 V CB -0.416 31.439 31.823 0.053 0.000 0.651 152 V HN 0.418 nan 8.190 nan 0.000 0.449 153 D N 0.140 120.505 120.400 -0.059 0.000 2.116 153 D HA -0.214 4.427 4.640 0.001 0.000 0.193 153 D C 2.114 178.402 176.300 -0.019 0.000 0.998 153 D CA 1.562 55.529 54.000 -0.055 0.000 0.836 153 D CB -0.517 40.238 40.800 -0.076 0.000 0.951 153 D HN 0.453 nan 8.370 nan 0.000 0.449 154 N N 0.759 119.428 118.700 -0.053 0.000 2.069 154 N HA -0.144 4.596 4.740 0.001 0.000 0.191 154 N C 2.099 177.668 175.510 0.098 0.000 1.031 154 N CA 0.824 53.822 53.050 -0.087 0.000 0.852 154 N CB -0.210 38.154 38.487 -0.204 0.000 1.018 154 N HN 0.185 nan 8.380 nan 0.000 0.423 155 L N 0.367 121.649 121.223 0.098 0.000 2.201 155 L HA -0.044 4.297 4.340 0.001 0.000 0.212 155 L C 2.166 179.140 176.870 0.173 0.000 1.105 155 L CA 0.534 55.469 54.840 0.157 0.000 0.775 155 L CB -0.175 41.960 42.059 0.126 0.000 0.913 155 L HN 0.213 nan 8.230 nan 0.000 0.440 156 M N -1.088 118.593 119.600 0.135 0.000 2.595 156 M HA 0.017 4.498 4.480 0.001 0.000 0.248 156 M C 0.505 176.880 176.300 0.125 0.000 1.119 156 M CA 0.781 56.151 55.300 0.118 0.000 1.079 156 M CB -0.562 32.066 32.600 0.045 0.000 1.472 156 M HN 0.116 nan 8.290 nan 0.000 0.501 157 D N 1.237 121.739 120.400 0.171 0.000 2.502 157 D HA 0.075 4.715 4.640 0.001 0.000 0.301 157 D C 0.642 177.104 176.300 0.270 0.000 1.202 157 D CA -0.196 53.923 54.000 0.199 0.000 0.878 157 D CB 0.791 41.702 40.800 0.186 0.000 1.062 157 D HN -0.010 nan 8.370 nan 0.000 0.499 158 L N 1.836 123.159 121.223 0.168 0.000 2.450 158 L HA 0.012 4.353 4.340 0.001 0.000 0.224 158 L C 2.424 179.253 176.870 -0.068 0.000 1.149 158 L CA 1.223 56.084 54.840 0.036 0.000 0.816 158 L CB -1.366 40.746 42.059 0.089 0.000 0.932 158 L HN 0.431 nan 8.230 nan 0.000 0.449 159 G N -0.275 108.596 108.800 0.118 0.000 2.535 159 G HA2 -0.249 3.711 3.960 0.001 0.000 0.218 159 G HA3 -0.249 3.711 3.960 0.001 0.000 0.218 159 G C 1.425 176.370 174.900 0.074 0.000 1.122 159 G CA 0.630 45.861 45.100 0.218 0.000 0.769 159 G HN 0.666 nan 8.290 nan 0.000 0.549 160 H N -0.243 118.909 119.070 0.137 0.000 2.457 160 H HA 0.152 4.708 4.556 0.001 0.000 0.294 160 H C 2.451 177.781 175.328 0.002 0.000 1.064 160 H CA 0.920 57.022 56.048 0.090 0.000 1.330 160 H CB -0.574 29.209 29.762 0.035 0.000 1.395 160 H HN 0.266 nan 8.280 nan 0.000 0.541 161 A N 1.651 124.215 122.820 -0.427 0.000 2.084 161 A HA -0.181 4.140 4.320 0.001 0.000 0.221 161 A C 2.356 179.855 177.584 -0.141 0.000 1.161 161 A CA 1.365 53.340 52.037 -0.103 0.000 0.653 161 A CB -0.384 18.657 19.000 0.068 0.000 0.802 161 A HN 0.400 nan 8.150 nan 0.000 0.457 162 Q N -1.809 117.767 119.800 -0.372 0.000 2.224 162 Q HA -0.139 4.201 4.340 0.001 0.000 0.203 162 Q C 1.295 176.853 176.000 -0.738 0.000 0.970 162 Q CA 1.535 56.918 55.803 -0.700 0.000 0.865 162 Q CB -0.175 27.735 28.738 -1.381 0.000 0.922 162 Q HN 0.923 nan 8.270 nan 0.000 0.445 163 Y N -1.597 118.594 120.300 -0.183 0.000 2.569 163 Y HA -0.002 4.549 4.550 0.001 0.000 0.278 163 Y C 2.351 178.183 175.900 -0.113 0.000 1.130 163 Y CA 0.075 58.103 58.100 -0.120 0.000 1.280 163 Y CB -0.312 38.092 38.460 -0.094 0.000 1.379 163 Y HN -0.248 nan 8.280 nan 0.000 0.508 164 V N 0.305 120.218 119.914 -0.003 0.000 2.332 164 V HA -0.271 3.850 4.120 0.001 0.000 0.248 164 V C 0.897 176.835 176.094 -0.261 0.000 1.055 164 V CA 2.003 64.187 62.300 -0.193 0.000 1.038 164 V CB -0.584 31.029 31.823 -0.348 0.000 0.651 164 V HN 0.517 nan 8.190 nan 0.000 0.450 165 H N -1.075 118.044 119.070 0.082 0.000 2.469 165 H HA 0.311 4.868 4.556 0.001 0.000 0.286 165 H C 1.783 177.136 175.328 0.041 0.000 1.106 165 H CA -0.269 55.825 56.048 0.078 0.000 1.055 165 H CB -0.166 29.709 29.762 0.188 0.000 1.618 165 H HN 0.354 nan 8.280 nan 0.000 0.559 166 R N 1.501 122.023 120.500 0.036 0.000 2.191 166 R HA -0.284 4.057 4.340 0.001 0.000 0.248 166 R C 2.077 178.374 176.300 -0.004 0.000 1.127 166 R CA 2.223 58.298 56.100 -0.041 0.000 0.943 166 R CB -0.139 30.136 30.300 -0.042 0.000 0.891 166 R HN 0.338 nan 8.270 nan 0.000 0.439 167 A N 0.055 122.895 122.820 0.033 0.000 2.024 167 A HA -0.158 4.163 4.320 0.001 0.000 0.220 167 A C 1.736 179.348 177.584 0.046 0.000 1.164 167 A CA 1.741 53.797 52.037 0.031 0.000 0.643 167 A CB -0.324 18.698 19.000 0.036 0.000 0.806 167 A HN 0.461 nan 8.150 nan 0.000 0.451 168 N N -1.498 117.268 118.700 0.111 0.000 2.454 168 N HA 0.185 4.926 4.740 0.001 0.000 0.177 168 N C 1.131 176.672 175.510 0.052 0.000 1.049 168 N CA 1.066 54.195 53.050 0.132 0.000 0.887 168 N CB 0.360 39.061 38.487 0.357 0.000 1.095 168 N HN 0.395 nan 8.380 nan 0.000 0.446 169 A N 0.240 123.105 122.820 0.076 0.000 2.585 169 A HA 0.139 4.459 4.320 0.001 0.000 0.266 169 A C 0.491 178.021 177.584 -0.090 0.000 1.178 169 A CA -0.287 51.737 52.037 -0.022 0.000 0.966 169 A CB 0.210 19.228 19.000 0.030 0.000 1.170 169 A HN 0.176 nan 8.150 nan 0.000 0.558 170 Q N 1.040 120.774 119.800 -0.111 0.000 2.311 170 Q HA 0.333 4.674 4.340 0.001 0.000 0.272 170 Q C -0.832 175.083 176.000 -0.142 0.000 1.012 170 Q CA 0.709 56.396 55.803 -0.193 0.000 0.891 170 Q CB 0.398 29.021 28.738 -0.192 0.000 1.201 170 Q HN 0.290 nan 8.270 nan 0.000 0.391 171 T N 3.282 117.749 114.554 -0.145 0.000 2.863 171 T HA 0.121 4.472 4.350 0.001 0.000 0.285 171 T C -0.195 174.486 174.700 -0.032 0.000 1.009 171 T CA -0.735 61.324 62.100 -0.068 0.000 0.989 171 T CB 1.097 69.948 68.868 -0.027 0.000 1.004 171 T HN 0.764 nan 8.240 nan 0.000 0.455 172 D N 0.702 121.089 120.400 -0.020 0.000 2.325 172 D HA 0.147 4.787 4.640 0.001 0.000 0.234 172 D C 0.936 177.249 176.300 0.022 0.000 1.122 172 D CA -0.320 53.679 54.000 -0.000 0.000 0.850 172 D CB 0.077 40.869 40.800 -0.013 0.000 0.921 172 D HN 0.484 nan 8.370 nan 0.000 0.513 173 A N -0.461 122.381 122.820 0.037 0.000 2.606 173 A HA 0.222 4.543 4.320 0.001 0.000 0.290 173 A C 0.885 178.508 177.584 0.064 0.000 1.174 173 A CA -0.573 51.478 52.037 0.024 0.000 0.958 173 A CB -0.603 18.386 19.000 -0.018 0.000 1.194 173 A HN 0.142 nan 8.150 nan 0.000 0.526 174 F N 1.242 121.158 119.950 -0.057 0.000 2.216 174 F HA -0.125 4.402 4.527 0.001 0.000 0.300 174 F C 1.656 177.443 175.800 -0.022 0.000 1.085 174 F CA 1.928 59.901 58.000 -0.046 0.000 1.326 174 F CB -0.037 38.928 39.000 -0.060 0.000 1.027 174 F HN 0.433 nan 8.300 nan 0.000 0.497 175 D N -0.158 120.237 120.400 -0.008 0.000 2.263 175 D HA -0.145 4.496 4.640 0.001 0.000 0.208 175 D C 1.355 177.584 176.300 -0.118 0.000 0.971 175 D CA 0.980 54.932 54.000 -0.080 0.000 0.867 175 D CB -0.064 40.737 40.800 0.001 0.000 0.929 175 D HN 0.269 nan 8.370 nan 0.000 0.492 176 R N 0.321 120.762 120.500 -0.099 0.000 2.694 176 R HA 0.219 4.560 4.340 0.001 0.000 0.334 176 R C 0.048 176.278 176.300 -0.117 0.000 1.143 176 R CA -0.324 55.721 56.100 -0.092 0.000 1.073 176 R CB 0.013 30.277 30.300 -0.061 0.000 1.366 176 R HN 0.329 nan 8.270 nan 0.000 0.577 177 L N -0.317 120.796 121.223 -0.183 0.000 2.417 177 L HA 0.324 4.665 4.340 0.001 0.000 0.268 177 L C -0.272 176.522 176.870 -0.127 0.000 1.158 177 L CA -0.360 54.376 54.840 -0.173 0.000 0.819 177 L CB 0.798 42.691 42.059 -0.276 0.000 1.112 177 L HN 0.148 nan 8.230 nan 0.000 0.458 178 E N 3.069 123.221 120.200 -0.081 0.000 2.224 178 E HA 0.548 4.899 4.350 0.001 0.000 0.265 178 E C -1.301 175.291 176.600 -0.014 0.000 0.878 178 E CA -0.944 55.429 56.400 -0.045 0.000 0.759 178 E CB 1.906 31.590 29.700 -0.026 0.000 1.164 178 E HN 0.658 nan 8.360 nan 0.000 0.414 179 R N 1.720 122.215 120.500 -0.009 0.000 2.668 179 R HA 0.487 4.828 4.340 0.001 0.000 0.279 179 R C -0.361 175.954 176.300 0.026 0.000 0.976 179 R CA -0.864 55.246 56.100 0.017 0.000 0.978 179 R CB 1.536 31.842 30.300 0.011 0.000 1.133 179 R HN 0.548 nan 8.270 nan 0.000 0.484 180 E N 1.013 121.238 120.200 0.042 0.000 2.356 180 E HA 0.397 4.748 4.350 0.001 0.000 0.275 180 E C -1.467 175.160 176.600 0.045 0.000 0.904 180 E CA -0.712 55.712 56.400 0.040 0.000 0.757 180 E CB 2.824 32.551 29.700 0.045 0.000 1.232 180 E HN 0.171 nan 8.360 nan 0.000 0.442 181 V N 3.034 122.971 119.914 0.038 0.000 2.623 181 V HA 0.473 4.593 4.120 0.001 0.000 0.304 181 V C -0.300 175.818 176.094 0.040 0.000 1.054 181 V CA -0.615 61.710 62.300 0.043 0.000 0.882 181 V CB 1.710 33.554 31.823 0.034 0.000 1.002 181 V HN 0.518 nan 8.190 nan 0.000 0.424 182 I N 5.519 126.118 120.570 0.049 0.000 2.339 182 I HA 0.553 4.724 4.170 0.001 0.000 0.290 182 I C -0.126 176.028 176.117 0.061 0.000 0.994 182 I CA -0.920 60.408 61.300 0.046 0.000 1.191 182 I CB 1.888 39.912 38.000 0.040 0.000 1.343 182 I HN 0.525 nan 8.210 nan 0.000 0.458 183 V N 3.096 123.043 119.914 0.055 0.000 2.547 183 V HA 1.044 5.164 4.120 0.001 0.000 0.299 183 V C 0.055 176.191 176.094 0.070 0.000 1.040 183 V CA -0.065 62.277 62.300 0.070 0.000 0.913 183 V CB 1.196 33.051 31.823 0.054 0.000 0.992 183 V HN 0.853 nan 8.190 nan 0.000 0.449 184 G N 2.334 111.190 108.800 0.094 0.000 2.827 184 G HA2 0.472 4.433 3.960 0.001 0.000 0.296 184 G HA3 0.472 4.433 3.960 0.001 0.000 0.296 184 G C -1.642 173.317 174.900 0.098 0.000 1.362 184 G CA -0.528 44.620 45.100 0.079 0.000 0.809 184 G HN 0.927 nan 8.290 nan 0.000 0.522 185 D N -0.551 119.893 120.400 0.074 0.000 2.338 185 D HA 0.436 5.077 4.640 0.001 0.000 0.255 185 D C 1.342 177.693 176.300 0.085 0.000 1.237 185 D CA 1.395 55.441 54.000 0.078 0.000 0.883 185 D CB 0.144 40.974 40.800 0.051 0.000 1.087 185 D HN 1.368 nan 8.370 nan 0.000 0.485 186 G N 3.476 112.359 108.800 0.138 0.000 2.168 186 G HA2 -0.307 3.654 3.960 0.001 0.000 0.257 186 G HA3 -0.307 3.654 3.960 0.001 0.000 0.257 186 G C 0.209 175.148 174.900 0.065 0.000 0.997 186 G CA 0.609 45.777 45.100 0.113 0.000 0.708 186 G HN 0.671 nan 8.290 nan 0.000 0.520 187 E N -0.695 119.634 120.200 0.215 0.000 2.304 187 E HA 0.667 5.018 4.350 0.001 0.000 0.277 187 E C -0.853 175.946 176.600 0.330 0.000 0.898 187 E CA -1.022 55.519 56.400 0.235 0.000 0.764 187 E CB 1.445 31.196 29.700 0.085 0.000 1.216 187 E HN 0.245 nan 8.360 nan 0.000 0.419 188 I N 3.208 124.048 120.570 0.450 0.000 2.569 188 I HA 0.294 4.465 4.170 0.001 0.000 0.290 188 I C -0.747 175.516 176.117 0.244 0.000 1.088 188 I CA -0.673 60.800 61.300 0.288 0.000 1.047 188 I CB 2.208 40.332 38.000 0.207 0.000 1.237 188 I HN 0.480 nan 8.210 nan 0.000 0.421 189 Q N 4.319 124.209 119.800 0.151 0.000 2.375 189 Q HA 0.790 5.131 4.340 0.001 0.000 0.271 189 Q C -1.026 175.037 176.000 0.106 0.000 1.074 189 Q CA -0.916 54.966 55.803 0.132 0.000 0.808 189 Q CB 3.166 31.960 28.738 0.093 0.000 1.327 189 Q HN 0.740 nan 8.270 nan 0.000 0.441 190 A N 3.414 126.305 122.820 0.117 0.000 2.304 190 A HA 0.675 4.995 4.320 0.001 0.000 0.314 190 A C -0.936 176.718 177.584 0.117 0.000 1.187 190 A CA -0.571 51.528 52.037 0.103 0.000 0.810 190 A CB 0.619 19.682 19.000 0.105 0.000 1.183 190 A HN 0.666 nan 8.150 nan 0.000 0.487 191 L N 2.598 123.884 121.223 0.104 0.000 2.329 191 L HA 0.657 4.998 4.340 0.001 0.000 0.279 191 L C -0.307 176.635 176.870 0.120 0.000 1.014 191 L CA -0.235 54.681 54.840 0.127 0.000 0.814 191 L CB 1.780 43.906 42.059 0.112 0.000 1.257 191 L HN 0.714 nan 8.230 nan 0.000 0.424 192 M N 3.273 122.963 119.600 0.150 0.000 2.393 192 M HA 0.454 4.935 4.480 0.001 0.000 0.299 192 M C -1.010 175.350 176.300 0.100 0.000 1.103 192 M CA -0.665 54.699 55.300 0.107 0.000 0.910 192 M CB 2.904 35.572 32.600 0.112 0.000 1.659 192 M HN 0.317 nan 8.290 nan 0.000 0.445 193 K N 3.341 123.746 120.400 0.009 0.000 2.507 193 K HA 0.643 4.964 4.320 0.001 0.000 0.251 193 K C -1.917 174.585 176.600 -0.163 0.000 0.943 193 K CA -0.238 55.977 56.287 -0.120 0.000 0.794 193 K CB 1.289 33.741 32.500 -0.081 0.000 1.188 193 K HN 0.730 nan 8.250 nan 0.000 0.428 194 I N 7.009 127.432 120.570 -0.245 0.000 2.388 194 I HA 0.328 4.499 4.170 0.001 0.000 0.281 194 I C -2.135 173.831 176.117 -0.251 0.000 1.046 194 I CA -2.080 59.113 61.300 -0.178 0.000 1.187 194 I CB 1.457 39.396 38.000 -0.103 0.000 1.351 194 I HN 0.462 nan 8.210 nan 0.000 0.472 195 P HA 0.138 nan 4.420 nan 0.000 0.286 195 P C 0.539 177.767 177.300 -0.119 0.000 1.269 195 P CA 0.206 63.200 63.100 -0.176 0.000 0.787 195 P CB 1.423 33.050 31.700 -0.122 0.000 0.920 196 G N 2.568 111.300 108.800 -0.113 0.000 2.386 196 G HA2 -0.081 3.880 3.960 0.001 0.000 0.295 196 G HA3 -0.081 3.880 3.960 0.001 0.000 0.295 196 G C 0.414 175.277 174.900 -0.062 0.000 0.979 196 G CA 0.079 45.136 45.100 -0.073 0.000 1.193 196 G HN 0.895 nan 8.290 nan 0.000 0.508 197 G N -1.248 107.509 108.800 -0.071 0.000 2.788 197 G HA2 0.752 4.713 3.960 0.001 0.000 0.293 197 G HA3 0.752 4.713 3.960 0.001 0.000 0.293 197 G C -0.173 174.697 174.900 -0.050 0.000 1.305 197 G CA -0.036 45.032 45.100 -0.053 0.000 1.005 197 G HN 0.497 nan 8.290 nan 0.000 0.496 198 T N 2.952 117.482 114.554 -0.041 0.000 2.851 198 T HA 0.391 4.741 4.350 0.001 0.000 0.298 198 T C -1.966 172.705 174.700 -0.050 0.000 0.977 198 T CA -0.408 61.668 62.100 -0.041 0.000 1.126 198 T CB 1.304 70.151 68.868 -0.035 0.000 0.916 198 T HN 0.371 nan 8.240 nan 0.000 0.529 199 P HA 0.106 nan 4.420 nan 0.000 0.268 199 P C 0.041 177.298 177.300 -0.072 0.000 1.205 199 P CA -0.395 62.668 63.100 -0.062 0.000 0.771 199 P CB 0.538 32.203 31.700 -0.058 0.000 0.858 200 S N 1.395 117.044 115.700 -0.086 0.000 2.608 200 S HA 0.075 4.546 4.470 0.001 0.000 0.261 200 S C 1.544 176.074 174.600 -0.116 0.000 1.314 200 S CA -0.620 57.522 58.200 -0.097 0.000 0.992 200 S CB -0.034 63.101 63.200 -0.108 0.000 0.935 200 S HN 0.227 nan 8.310 nan 0.000 0.564 201 V N 1.058 120.909 119.914 -0.105 0.000 2.324 201 V HA -0.168 3.953 4.120 0.001 0.000 0.250 201 V C 2.348 178.329 176.094 -0.187 0.000 1.060 201 V CA 2.179 64.413 62.300 -0.110 0.000 1.042 201 V CB -1.145 30.637 31.823 -0.069 0.000 0.650 201 V HN 0.816 nan 8.190 nan 0.000 0.450 202 L N -0.829 120.243 121.223 -0.251 0.000 2.027 202 L HA -0.084 4.257 4.340 0.001 0.000 0.206 202 L C 2.301 178.783 176.870 -0.646 0.000 1.074 202 L CA 2.000 56.552 54.840 -0.479 0.000 0.745 202 L CB -0.612 41.109 42.059 -0.563 0.000 0.898 202 L HN 0.155 nan 8.230 nan 0.000 0.433 203 M N -0.390 118.986 119.600 -0.374 0.000 2.202 203 M HA -0.123 4.358 4.480 0.001 0.000 0.262 203 M C 2.360 178.558 176.300 -0.170 0.000 1.063 203 M CA 1.671 56.850 55.300 -0.201 0.000 1.097 203 M CB -1.748 30.807 32.600 -0.075 0.000 1.382 203 M HN 0.448 nan 8.290 nan 0.000 0.413 204 A N -0.072 122.645 122.820 -0.173 0.000 2.015 204 A HA -0.132 4.189 4.320 0.001 0.000 0.219 204 A C 2.245 179.754 177.584 -0.126 0.000 1.163 204 A CA 1.182 53.149 52.037 -0.116 0.000 0.646 204 A CB -0.337 18.606 19.000 -0.095 0.000 0.806 204 A HN 0.332 nan 8.150 nan 0.000 0.448 205 K N -0.711 119.552 120.400 -0.228 0.000 2.057 205 K HA -0.080 4.240 4.320 0.001 0.000 0.206 205 K C 1.603 178.158 176.600 -0.074 0.000 1.050 205 K CA 1.138 57.307 56.287 -0.197 0.000 0.935 205 K CB -0.556 31.747 32.500 -0.327 0.000 0.715 205 K HN 0.516 nan 8.250 nan 0.000 0.439 206 F N 1.389 121.302 119.950 -0.061 0.000 2.146 206 F HA -0.045 4.483 4.527 0.001 0.000 0.298 206 F C 2.286 177.952 175.800 -0.224 0.000 1.096 206 F CA 0.695 58.619 58.000 -0.127 0.000 1.275 206 F CB -0.994 37.837 39.000 -0.282 0.000 1.008 206 F HN -0.110 nan 8.300 nan 0.000 0.480 207 L N -0.801 120.423 121.223 0.002 0.000 2.291 207 L HA -0.042 4.299 4.340 0.001 0.000 0.214 207 L C 0.614 177.472 176.870 -0.020 0.000 1.120 207 L CA 0.448 55.259 54.840 -0.048 0.000 0.799 207 L CB -0.275 41.760 42.059 -0.040 0.000 0.925 207 L HN 0.081 nan 8.230 nan 0.000 0.446 208 R N 0.329 120.828 120.500 -0.002 0.000 3.332 208 R HA -0.167 4.174 4.340 0.001 0.000 0.263 208 R C 0.436 176.732 176.300 -0.006 0.000 1.053 208 R CA 0.676 56.780 56.100 0.007 0.000 0.705 208 R CB -2.109 28.206 30.300 0.024 0.000 1.166 208 R HN 0.667 nan 8.270 nan 0.000 0.427 209 G N -1.311 107.479 108.800 -0.017 0.000 1.954 209 G HA2 0.331 4.292 3.960 0.001 0.000 0.169 209 G HA3 0.331 4.292 3.960 0.001 0.000 0.169 209 G C -0.678 174.208 174.900 -0.022 0.000 1.013 209 G CA 0.567 45.656 45.100 -0.017 0.000 1.258 209 G HN 1.647 nan 8.290 nan 0.000 0.442 210 A N -0.608 122.202 122.820 -0.016 0.000 2.244 210 A HA 0.137 4.458 4.320 0.001 0.000 0.605 210 A C 0.808 178.382 177.584 -0.016 0.000 0.381 210 A CA 1.442 53.469 52.037 -0.016 0.000 0.288 210 A CB -1.535 17.452 19.000 -0.021 0.000 3.501 210 A HN 2.112 nan 8.150 nan 0.000 0.485 211 N N 1.530 120.223 118.700 -0.011 0.000 2.244 211 N HA -0.017 4.724 4.740 0.001 0.000 0.189 211 N C 1.259 176.762 175.510 -0.012 0.000 1.047 211 N CA 1.884 54.927 53.050 -0.011 0.000 0.870 211 N CB -0.367 38.116 38.487 -0.007 0.000 1.041 211 N HN 1.508 nan 8.380 nan 0.000 0.448 212 T N 0.824 115.374 114.554 -0.008 0.000 2.785 212 T HA 0.110 4.461 4.350 0.001 0.000 0.341 212 T C -2.297 172.396 174.700 -0.013 0.000 1.093 212 T CA -0.910 61.185 62.100 -0.007 0.000 1.103 212 T CB -0.243 68.624 68.868 -0.001 0.000 1.011 212 T HN 0.109 nan 8.240 nan 0.000 0.549 213 P HA 0.312 nan 4.420 nan 0.000 0.269 213 P C -0.851 176.431 177.300 -0.030 0.000 1.211 213 P CA -0.468 62.617 63.100 -0.025 0.000 0.781 213 P CB 0.378 32.063 31.700 -0.025 0.000 0.877 214 V N 2.014 121.898 119.914 -0.049 0.000 2.735 214 V HA 0.293 4.414 4.120 0.001 0.000 0.310 214 V C -0.507 175.508 176.094 -0.132 0.000 1.061 214 V CA -0.461 61.801 62.300 -0.064 0.000 0.913 214 V CB 2.186 33.975 31.823 -0.056 0.000 1.005 214 V HN 0.459 nan 8.190 nan 0.000 0.428 215 D N 3.106 123.391 120.400 -0.192 0.000 2.256 215 D HA 0.703 5.343 4.640 0.001 0.000 0.240 215 D C -0.322 175.570 176.300 -0.680 0.000 1.062 215 D CA 0.083 53.797 54.000 -0.477 0.000 0.832 215 D CB 2.131 42.607 40.800 -0.540 0.000 1.135 215 D HN 0.721 nan 8.370 nan 0.000 0.484 216 A N 3.035 125.433 122.820 -0.703 0.000 2.365 216 A HA 0.670 4.991 4.320 0.001 0.000 0.318 216 A C -1.197 176.076 177.584 -0.519 0.000 1.091 216 A CA -0.827 50.950 52.037 -0.433 0.000 0.763 216 A CB 1.628 20.529 19.000 -0.166 0.000 1.248 216 A HN 0.478 nan 8.150 nan 0.000 0.442 217 W N 1.308 122.645 121.300 0.062 0.000 2.656 217 W HA 0.395 5.055 4.660 0.001 0.000 0.327 217 W C -1.042 175.547 176.519 0.116 0.000 1.041 217 W CA -0.775 56.641 57.345 0.118 0.000 1.229 217 W CB 2.160 31.750 29.460 0.216 0.000 1.397 217 W HN 0.719 nan 8.180 nan 0.000 0.479 218 N N 2.598 121.492 118.700 0.322 0.000 2.716 218 N HA 0.162 4.903 4.740 0.001 0.000 0.253 218 N C -1.066 174.608 175.510 0.274 0.000 1.170 218 N CA -0.187 53.014 53.050 0.252 0.000 0.807 218 N CB 0.911 39.497 38.487 0.166 0.000 1.183 218 N HN 0.152 nan 8.380 nan 0.000 0.524 219 D N 0.871 121.481 120.400 0.349 0.000 2.272 219 D HA 0.530 5.171 4.640 0.001 0.000 0.247 219 D C -0.181 176.278 176.300 0.265 0.000 0.990 219 D CA -0.267 53.905 54.000 0.287 0.000 0.931 219 D CB 2.248 43.210 40.800 0.270 0.000 1.195 219 D HN 0.263 nan 8.370 nan 0.000 0.477 220 I N -0.088 120.610 120.570 0.213 0.000 2.722 220 I HA 0.265 4.436 4.170 0.001 0.000 0.292 220 I C -1.476 174.763 176.117 0.203 0.000 1.267 220 I CA -0.692 60.743 61.300 0.224 0.000 1.036 220 I CB 2.035 40.173 38.000 0.229 0.000 1.281 220 I HN 0.116 nan 8.210 nan 0.000 0.423 221 R N 6.178 126.801 120.500 0.205 0.000 2.494 221 R HA 0.363 4.703 4.340 0.001 0.000 0.305 221 R C -2.185 174.279 176.300 0.274 0.000 0.959 221 R CA -0.551 55.662 56.100 0.188 0.000 0.864 221 R CB 1.499 31.846 30.300 0.079 0.000 1.159 221 R HN 0.687 nan 8.270 nan 0.000 0.446 222 W N 5.693 127.059 121.300 0.110 0.000 2.573 222 W HA 0.447 5.108 4.660 0.001 0.000 0.326 222 W C -1.339 175.252 176.519 0.119 0.000 1.049 222 W CA -0.549 56.879 57.345 0.139 0.000 1.220 222 W CB 1.354 30.890 29.460 0.126 0.000 1.373 222 W HN 0.461 nan 8.180 nan 0.000 0.507 223 N N 4.494 122.727 118.700 -0.778 0.000 2.272 223 N HA 0.168 4.908 4.740 0.001 0.000 0.305 223 N C -1.176 173.492 175.510 -1.404 0.000 1.103 223 N CA -0.907 51.624 53.050 -0.864 0.000 0.791 223 N CB 2.065 40.355 38.487 -0.328 0.000 1.356 223 N HN 0.559 nan 8.380 nan 0.000 0.486 224 K N 1.729 121.470 120.400 -1.099 0.000 2.369 224 K HA -0.209 4.112 4.320 0.001 0.000 0.245 224 K C 0.284 176.674 176.600 -0.349 0.000 1.112 224 K CA 0.512 56.428 56.287 -0.618 0.000 1.179 224 K CB -0.322 32.046 32.500 -0.220 0.000 0.734 224 K HN 0.456 nan 8.250 nan 0.000 0.502 225 V N 0.967 120.912 119.914 0.051 0.000 0.652 225 V HA -0.400 3.721 4.120 0.001 0.000 0.092 225 V C 0.292 176.732 176.094 0.576 0.000 1.294 225 V CA 1.889 64.403 62.300 0.356 0.000 3.220 225 V CB -1.574 30.291 31.823 0.070 0.000 0.454 225 V HN 1.107 nan 8.190 nan 0.000 0.449 226 S N 0.061 115.957 115.700 0.326 0.000 2.801 226 S HA 0.800 5.271 4.470 0.001 0.000 0.236 226 S C -0.515 174.293 174.600 0.347 0.000 0.852 226 S CA 0.503 58.992 58.200 0.483 0.000 1.089 226 S CB 1.003 64.567 63.200 0.605 0.000 1.376 226 S HN 2.136 nan 8.310 nan 0.000 0.470 227 A N 1.951 124.896 122.820 0.208 0.000 2.304 227 A HA 0.894 5.214 4.320 0.001 0.000 0.314 227 A C -0.498 177.319 177.584 0.389 0.000 1.187 227 A CA -0.504 51.733 52.037 0.334 0.000 0.810 227 A CB 0.855 20.108 19.000 0.420 0.000 1.183 227 A HN 0.597 nan 8.150 nan 0.000 0.487 228 M N 1.881 121.802 119.600 0.535 0.000 2.591 228 M HA 0.606 5.086 4.480 0.001 0.000 0.306 228 M C -1.277 175.376 176.300 0.589 0.000 1.190 228 M CA -0.721 54.882 55.300 0.506 0.000 0.889 228 M CB 2.489 35.377 32.600 0.481 0.000 1.728 228 M HN 0.568 nan 8.290 nan 0.000 0.458 229 L N 3.425 124.874 121.223 0.376 0.000 2.406 229 L HA 0.594 4.935 4.340 0.001 0.000 0.272 229 L C -1.042 176.003 176.870 0.293 0.000 0.980 229 L CA -0.238 54.786 54.840 0.306 0.000 0.831 229 L CB 1.306 43.313 42.059 -0.086 0.000 1.253 229 L HN 0.850 nan 8.230 nan 0.000 0.406 230 N N 3.515 122.441 118.700 0.376 0.000 2.530 230 N HA 0.568 5.309 4.740 0.001 0.000 0.283 230 N C -1.404 174.326 175.510 0.368 0.000 1.238 230 N CA -0.465 52.793 53.050 0.346 0.000 0.971 230 N CB 0.967 39.661 38.487 0.345 0.000 1.195 230 N HN 0.429 nan 8.380 nan 0.000 0.583 231 F N 0.115 120.168 119.950 0.171 0.000 2.671 231 F HA 0.524 5.051 4.527 0.001 0.000 0.332 231 F C -1.802 174.102 175.800 0.175 0.000 1.189 231 F CA -1.034 57.053 58.000 0.146 0.000 0.988 231 F CB 0.834 39.877 39.000 0.072 0.000 1.258 231 F HN 0.316 nan 8.300 nan 0.000 0.471 232 I N 5.644 126.072 120.570 -0.236 0.000 2.362 232 I HA 0.714 4.885 4.170 0.001 0.000 0.289 232 I C -0.228 175.687 176.117 -0.338 0.000 0.994 232 I CA -0.657 60.552 61.300 -0.151 0.000 1.158 232 I CB 0.861 38.845 38.000 -0.026 0.000 1.315 232 I HN 0.714 nan 8.210 nan 0.000 0.451 233 A N 5.830 128.554 122.820 -0.161 0.000 2.515 233 A HA 0.858 5.178 4.320 0.001 0.000 0.298 233 A C -1.492 176.258 177.584 0.276 0.000 1.059 233 A CA -0.664 51.347 52.037 -0.043 0.000 0.698 233 A CB 2.469 21.369 19.000 -0.166 0.000 1.289 233 A HN 0.480 nan 8.150 nan 0.000 0.404 234 V N 0.310 120.351 119.914 0.213 0.000 2.932 234 V HA 0.900 5.021 4.120 0.001 0.000 0.307 234 V C -0.634 175.585 176.094 0.208 0.000 1.147 234 V CA 0.388 62.811 62.300 0.205 0.000 0.951 234 V CB 1.738 33.607 31.823 0.076 0.000 1.031 234 V HN 2.306 nan 8.190 nan 0.000 0.426 235 A N 7.400 130.362 122.820 0.237 0.000 2.587 235 A HA 1.031 5.352 4.320 0.001 0.000 0.293 235 A C -3.105 174.541 177.584 0.103 0.000 1.087 235 A CA -1.359 50.791 52.037 0.188 0.000 0.692 235 A CB 2.147 21.338 19.000 0.318 0.000 1.291 235 A HN 0.653 nan 8.150 nan 0.000 0.407 236 P HA 0.080 nan 4.420 nan 0.000 0.306 236 P C 0.685 178.011 177.300 0.043 0.000 1.301 236 P CA 0.527 63.650 63.100 0.038 0.000 0.744 236 P CB 0.116 31.833 31.700 0.029 0.000 1.400 237 E N -0.350 119.866 120.200 0.027 0.000 2.520 237 E HA -0.265 4.086 4.350 0.001 0.000 0.248 237 E C 1.001 177.624 176.600 0.038 0.000 0.958 237 E CA 2.099 58.513 56.400 0.024 0.000 1.105 237 E CB -1.767 27.947 29.700 0.023 0.000 1.086 237 E HN 0.622 nan 8.360 nan 0.000 0.523 238 G N 0.804 109.640 108.800 0.060 0.000 4.729 238 G HA2 0.301 4.262 3.960 0.001 0.000 0.258 238 G HA3 0.301 4.262 3.960 0.001 0.000 0.258 238 G C -0.906 174.066 174.900 0.119 0.000 1.188 238 G CA -0.263 44.888 45.100 0.085 0.000 0.866 238 G HN 0.173 nan 8.290 nan 0.000 0.562 239 T N 3.917 118.567 114.554 0.160 0.000 2.817 239 T HA 0.440 4.791 4.350 0.001 0.000 0.293 239 T C -1.793 173.035 174.700 0.213 0.000 0.964 239 T CA -0.710 61.483 62.100 0.154 0.000 1.085 239 T CB 1.948 70.898 68.868 0.136 0.000 0.921 239 T HN 0.252 nan 8.240 nan 0.000 0.502 240 P HA 0.110 nan 4.420 nan 0.000 0.270 240 P C 0.706 177.882 177.300 -0.206 0.000 1.223 240 P CA -0.393 62.725 63.100 0.030 0.000 0.785 240 P CB 1.172 32.870 31.700 -0.004 0.000 0.923 241 K N 1.362 121.466 120.400 -0.493 0.000 2.026 241 K HA -0.200 4.120 4.320 0.001 0.000 0.208 241 K C 1.759 178.085 176.600 -0.457 0.000 1.048 241 K CA 1.923 57.599 56.287 -1.017 0.000 0.929 241 K CB -0.086 31.661 32.500 -1.255 0.000 0.713 241 K HN 0.511 nan 8.250 nan 0.000 0.439 242 E N 1.096 121.123 120.200 -0.289 0.000 1.995 242 E HA -0.205 4.146 4.350 0.001 0.000 0.207 242 E C 0.355 176.903 176.600 -0.087 0.000 1.016 242 E CA 0.979 57.273 56.400 -0.177 0.000 0.865 242 E CB -0.593 29.028 29.700 -0.131 0.000 0.797 242 E HN 0.101 nan 8.360 nan 0.000 0.491 243 Q N 1.657 121.423 119.800 -0.056 0.000 2.442 243 Q HA 0.118 4.459 4.340 0.001 0.000 0.244 243 Q C -0.503 175.498 176.000 0.002 0.000 1.302 243 Q CA 0.541 56.339 55.803 -0.009 0.000 0.889 243 Q CB -0.177 28.557 28.738 -0.007 0.000 1.578 243 Q HN 0.464 nan 8.270 nan 0.000 0.526 244 S N 0.640 116.368 115.700 0.048 0.000 2.755 244 S HA 0.571 5.042 4.470 0.001 0.000 0.286 244 S C -0.562 174.118 174.600 0.133 0.000 1.207 244 S CA -0.882 57.353 58.200 0.059 0.000 0.892 244 S CB 0.818 64.015 63.200 -0.004 0.000 1.240 244 S HN 0.330 nan 8.310 nan 0.000 0.525 245 I N 3.299 123.908 120.570 0.065 0.000 2.321 245 I HA 0.522 4.693 4.170 0.001 0.000 0.291 245 I C -0.111 176.007 176.117 0.002 0.000 0.998 245 I CA -0.354 60.936 61.300 -0.017 0.000 1.227 245 I CB 0.941 38.818 38.000 -0.205 0.000 1.368 245 I HN 0.767 nan 8.210 nan 0.000 0.466 246 H N 3.134 122.214 119.070 0.017 0.000 2.990 246 H HA 0.556 5.113 4.556 0.001 0.000 0.336 246 H C -1.750 173.656 175.328 0.130 0.000 1.306 246 H CA -0.988 55.015 56.048 -0.076 0.000 1.118 246 H CB 1.780 31.347 29.762 -0.326 0.000 1.856 246 H HN 0.385 nan 8.280 nan 0.000 0.538 247 S N 0.643 116.386 115.700 0.072 0.000 2.557 247 S HA 0.492 4.963 4.470 0.001 0.000 0.291 247 S C -0.967 173.717 174.600 0.139 0.000 1.116 247 S CA -0.863 57.375 58.200 0.064 0.000 0.992 247 S CB 0.944 64.098 63.200 -0.077 0.000 1.028 247 S HN 0.601 nan 8.310 nan 0.000 0.484 248 R N 2.775 123.395 120.500 0.200 0.000 2.215 248 R HA 0.459 4.800 4.340 0.001 0.000 0.336 248 R C 0.404 176.815 176.300 0.186 0.000 0.996 248 R CA -0.482 55.745 56.100 0.212 0.000 0.847 248 R CB 1.346 31.727 30.300 0.134 0.000 1.127 248 R HN 0.654 nan 8.270 nan 0.000 0.465 249 G N 1.834 110.793 108.800 0.265 0.000 2.325 249 G HA2 0.180 4.141 3.960 0.001 0.000 0.298 249 G HA3 0.180 4.141 3.960 0.001 0.000 0.298 249 G C -0.254 174.837 174.900 0.318 0.000 1.134 249 G CA -0.251 45.026 45.100 0.295 0.000 0.876 249 G HN 0.352 nan 8.290 nan 0.000 0.452 250 T N 3.100 117.741 114.554 0.144 0.000 2.780 250 T HA 0.333 4.684 4.350 0.001 0.000 0.294 250 T C -0.448 174.219 174.700 -0.055 0.000 0.949 250 T CA 0.087 62.321 62.100 0.223 0.000 1.074 250 T CB 0.305 69.250 68.868 0.128 0.000 0.910 250 T HN 0.504 nan 8.240 nan 0.000 0.501 251 H N 3.727 123.075 119.070 0.464 0.000 3.108 251 H HA 0.362 4.918 4.556 0.001 0.000 0.301 251 H C -0.692 174.912 175.328 0.460 0.000 1.139 251 H CA -0.330 56.048 56.048 0.550 0.000 1.552 251 H CB 0.711 30.790 29.762 0.528 0.000 1.663 251 H HN 0.471 nan 8.280 nan 0.000 0.517 252 I N 4.158 125.026 120.570 0.496 0.000 2.465 252 I HA 0.298 4.468 4.170 0.001 0.000 0.291 252 I C -0.333 176.060 176.117 0.459 0.000 1.014 252 I CA -0.650 60.873 61.300 0.371 0.000 1.093 252 I CB 2.351 40.408 38.000 0.096 0.000 1.267 252 I HN 0.179 nan 8.210 nan 0.000 0.431 253 L N 5.292 126.738 121.223 0.372 0.000 2.334 253 L HA 0.650 4.991 4.340 0.001 0.000 0.276 253 L C -0.429 176.658 176.870 0.361 0.000 1.014 253 L CA -0.392 54.648 54.840 0.332 0.000 0.815 253 L CB 2.118 44.329 42.059 0.254 0.000 1.268 253 L HN 0.511 nan 8.230 nan 0.000 0.428 254 T N 2.375 117.119 114.554 0.317 0.000 2.949 254 T HA 0.355 4.705 4.350 0.001 0.000 0.300 254 T C -2.661 172.033 174.700 -0.010 0.000 0.988 254 T CA -1.291 60.928 62.100 0.199 0.000 0.993 254 T CB 1.993 71.061 68.868 0.334 0.000 0.984 254 T HN 0.206 nan 8.240 nan 0.000 0.442 255 P HA 0.133 nan 4.420 nan 0.000 0.265 255 P C 0.551 177.658 177.300 -0.321 0.000 1.193 255 P CA 0.142 63.019 63.100 -0.372 0.000 0.765 255 P CB 1.124 32.405 31.700 -0.698 0.000 0.823 256 E N 1.759 121.832 120.200 -0.212 0.000 2.192 256 E HA 0.023 4.374 4.350 0.001 0.000 0.196 256 E C 0.309 176.857 176.600 -0.086 0.000 0.922 256 E CA 0.668 56.978 56.400 -0.150 0.000 0.924 256 E CB 0.427 29.986 29.700 -0.235 0.000 0.911 256 E HN 0.562 nan 8.360 nan 0.000 0.478 257 T N -1.958 112.618 114.554 0.037 0.000 2.773 257 T HA 0.244 4.595 4.350 0.001 0.000 0.278 257 T C 0.720 175.627 174.700 0.345 0.000 1.011 257 T CA -0.403 61.813 62.100 0.192 0.000 1.014 257 T CB 1.309 70.247 68.868 0.117 0.000 1.293 257 T HN -0.014 nan 8.240 nan 0.000 0.554 258 E N 0.511 120.884 120.200 0.287 0.000 2.153 258 E HA 0.062 4.413 4.350 0.001 0.000 0.194 258 E C 1.482 178.159 176.600 0.127 0.000 0.988 258 E CA 1.583 58.076 56.400 0.154 0.000 0.811 258 E CB -0.636 29.058 29.700 -0.009 0.000 0.746 258 E HN 0.774 nan 8.360 nan 0.000 0.466 259 A N -0.238 122.638 122.820 0.093 0.000 2.594 259 A HA 0.446 4.767 4.320 0.001 0.000 0.287 259 A C -0.085 177.513 177.584 0.024 0.000 1.227 259 A CA 0.219 52.286 52.037 0.051 0.000 0.952 259 A CB 0.017 19.034 19.000 0.028 0.000 1.161 259 A HN 0.181 nan 8.150 nan 0.000 0.524 260 S N -1.067 114.648 115.700 0.025 0.000 2.550 260 S HA 0.723 5.193 4.470 0.001 0.000 0.270 260 S C -0.596 173.925 174.600 -0.131 0.000 1.145 260 S CA -0.252 57.897 58.200 -0.084 0.000 0.852 260 S CB 1.213 64.383 63.200 -0.050 0.000 1.119 260 S HN 1.345 nan 8.310 nan 0.000 0.465 261 C N 0.247 119.372 119.300 -0.292 0.000 3.318 261 C HA 0.781 5.242 4.460 0.001 0.000 0.322 261 C C -1.059 173.690 174.990 -0.402 0.000 1.398 261 C CA -0.767 58.087 59.018 -0.274 0.000 1.339 261 C CB 0.657 28.372 27.740 -0.041 0.000 1.668 261 C HN 1.026 nan 8.230 nan 0.000 0.462 262 H N 0.252 119.324 119.070 0.002 0.000 2.463 262 H HA 0.411 4.968 4.556 0.001 0.000 0.332 262 H C -1.490 173.780 175.328 -0.097 0.000 1.127 262 H CA 0.105 56.131 56.048 -0.036 0.000 1.238 262 H CB 1.521 31.353 29.762 0.117 0.000 1.478 262 H HN 0.847 nan 8.280 nan 0.000 0.499 263 Y N 3.269 123.337 120.300 -0.387 0.000 2.326 263 Y HA 0.260 4.811 4.550 0.001 0.000 0.331 263 Y C -1.432 174.249 175.900 -0.367 0.000 0.962 263 Y CA -1.009 56.968 58.100 -0.205 0.000 1.167 263 Y CB 0.721 39.139 38.460 -0.070 0.000 1.148 263 Y HN 0.402 nan 8.280 nan 0.000 0.463 264 F N 7.577 127.745 119.950 0.364 0.000 2.411 264 F HA 0.401 4.929 4.527 0.001 0.000 0.352 264 F C -0.622 175.169 175.800 -0.016 0.000 1.123 264 F CA -0.936 57.062 58.000 -0.003 0.000 1.044 264 F CB 0.746 39.708 39.000 -0.064 0.000 1.135 264 F HN 0.331 nan 8.300 nan 0.000 0.461 265 F N 0.346 120.238 119.950 -0.096 0.000 2.579 265 F HA 1.044 5.572 4.527 0.001 0.000 0.324 265 F C -0.227 175.490 175.800 -0.138 0.000 1.058 265 F CA -1.644 56.221 58.000 -0.225 0.000 0.944 265 F CB 1.718 40.453 39.000 -0.441 0.000 1.245 265 F HN 0.631 nan 8.300 nan 0.000 0.477 266 G N -0.178 108.658 108.800 0.060 0.000 2.601 266 G HA2 0.488 4.449 3.960 0.001 0.000 0.291 266 G HA3 0.488 4.449 3.960 0.001 0.000 0.291 266 G C -2.199 172.757 174.900 0.094 0.000 1.456 266 G CA -0.775 44.368 45.100 0.072 0.000 0.804 266 G HN 0.934 nan 8.290 nan 0.000 0.499 267 S N -0.460 115.304 115.700 0.106 0.000 2.647 267 S HA 0.715 5.186 4.470 0.001 0.000 0.300 267 S C -0.566 174.061 174.600 0.045 0.000 1.129 267 S CA -0.435 57.823 58.200 0.097 0.000 1.029 267 S CB 1.392 64.661 63.200 0.115 0.000 1.007 267 S HN 0.822 nan 8.310 nan 0.000 0.484 268 S N 4.825 120.551 115.700 0.044 0.000 2.601 268 S HA 0.456 4.927 4.470 0.001 0.000 0.312 268 S C -0.062 174.616 174.600 0.129 0.000 1.107 268 S CA -0.928 57.299 58.200 0.045 0.000 1.129 268 S CB 0.523 63.688 63.200 -0.057 0.000 0.982 268 S HN 0.840 nan 8.310 nan 0.000 0.469 269 R N 1.857 122.357 120.500 0.001 0.000 2.720 269 R HA 0.541 4.881 4.340 0.001 0.000 0.272 269 R C 0.057 176.186 176.300 -0.286 0.000 0.991 269 R CA -0.832 55.126 56.100 -0.236 0.000 1.010 269 R CB 0.439 30.208 30.300 -0.885 0.000 1.141 269 R HN 0.432 nan 8.270 nan 0.000 0.494 270 N N 1.196 119.638 118.700 -0.429 0.000 2.234 270 N HA 0.078 4.818 4.740 0.001 0.000 0.227 270 N C -0.913 174.469 175.510 -0.214 0.000 1.151 270 N CA -0.506 52.239 53.050 -0.509 0.000 0.865 270 N CB 0.043 38.085 38.487 -0.741 0.000 1.066 270 N HN 0.572 nan 8.380 nan 0.000 0.515 271 F N -3.553 116.264 119.950 -0.222 0.000 2.588 271 F HA 0.737 5.265 4.527 0.001 0.000 0.314 271 F C 0.944 176.692 175.800 -0.086 0.000 1.069 271 F CA -0.888 57.027 58.000 -0.141 0.000 0.931 271 F CB 1.333 40.256 39.000 -0.128 0.000 1.260 271 F HN -0.072 nan 8.300 nan 0.000 0.465 272 G N 2.135 110.980 108.800 0.075 0.000 2.283 272 G HA2 -0.314 3.647 3.960 0.001 0.000 0.280 272 G HA3 -0.314 3.647 3.960 0.001 0.000 0.280 272 G C 0.703 175.553 174.900 -0.085 0.000 1.029 272 G CA 0.646 45.758 45.100 0.021 0.000 0.840 272 G HN 0.881 nan 8.290 nan 0.000 0.505 273 I N -0.344 120.164 120.570 -0.105 0.000 2.236 273 I HA -0.145 4.026 4.170 0.001 0.000 0.249 273 I C 1.439 177.520 176.117 -0.061 0.000 1.102 273 I CA 1.826 63.062 61.300 -0.106 0.000 1.365 273 I CB -0.092 37.851 38.000 -0.095 0.000 1.051 273 I HN 0.172 nan 8.210 nan 0.000 0.420 274 D N 0.166 120.545 120.400 -0.035 0.000 2.525 274 D HA 0.083 4.724 4.640 0.001 0.000 0.229 274 D C -0.093 176.203 176.300 -0.006 0.000 1.202 274 D CA 0.182 54.171 54.000 -0.018 0.000 0.828 274 D CB 0.143 40.937 40.800 -0.011 0.000 1.008 274 D HN 0.189 nan 8.370 nan 0.000 0.493 275 D N 1.711 122.107 120.400 -0.007 0.000 2.392 275 D HA 0.116 4.757 4.640 0.001 0.000 0.228 275 D C -1.449 174.860 176.300 0.014 0.000 1.074 275 D CA -1.898 52.109 54.000 0.012 0.000 0.838 275 D CB 2.714 43.533 40.800 0.032 0.000 1.067 275 D HN -0.071 nan 8.370 nan 0.000 0.511 276 P HA -0.075 nan 4.420 nan 0.000 0.219 276 P C 0.873 178.194 177.300 0.036 0.000 1.150 276 P CA 0.641 63.755 63.100 0.023 0.000 0.814 276 P CB 0.870 32.581 31.700 0.020 0.000 0.787 277 E N -0.736 119.489 120.200 0.042 0.000 2.150 277 E HA -0.111 4.240 4.350 0.001 0.000 0.193 277 E C 1.979 178.625 176.600 0.077 0.000 0.985 277 E CA 0.953 57.385 56.400 0.054 0.000 0.814 277 E CB -0.794 28.936 29.700 0.051 0.000 0.752 277 E HN 0.073 nan 8.360 nan 0.000 0.466 278 M N 0.498 120.150 119.600 0.087 0.000 2.200 278 M HA -0.070 4.411 4.480 0.001 0.000 0.265 278 M C 0.879 177.246 176.300 0.111 0.000 1.066 278 M CA 1.321 56.700 55.300 0.132 0.000 1.127 278 M CB -0.165 32.511 32.600 0.126 0.000 1.379 278 M HN -0.087 nan 8.290 nan 0.000 0.420 279 D N -0.311 120.127 120.400 0.063 0.000 2.116 279 D HA -0.119 4.522 4.640 0.001 0.000 0.193 279 D C 1.958 178.312 176.300 0.089 0.000 0.998 279 D CA 1.761 55.797 54.000 0.060 0.000 0.836 279 D CB -0.774 40.049 40.800 0.038 0.000 0.951 279 D HN 0.532 nan 8.370 nan 0.000 0.449 280 G N 0.346 109.194 108.800 0.081 0.000 2.422 280 G HA2 -0.187 3.774 3.960 0.001 0.000 0.218 280 G HA3 -0.187 3.774 3.960 0.001 0.000 0.218 280 G C 1.858 176.821 174.900 0.105 0.000 1.146 280 G CA 0.727 45.876 45.100 0.082 0.000 0.769 280 G HN 0.246 nan 8.290 nan 0.000 0.547 281 V N 0.745 120.732 119.914 0.122 0.000 2.343 281 V HA -0.118 4.002 4.120 0.001 0.000 0.247 281 V C 2.883 179.101 176.094 0.208 0.000 1.051 281 V CA 1.450 63.831 62.300 0.135 0.000 1.036 281 V CB -0.368 31.534 31.823 0.131 0.000 0.654 281 V HN 0.332 nan 8.190 nan 0.000 0.451 282 L N -0.826 120.549 121.223 0.253 0.000 2.072 282 L HA -0.091 4.249 4.340 0.001 0.000 0.205 282 L C 2.775 179.818 176.870 0.288 0.000 1.079 282 L CA 1.431 56.464 54.840 0.322 0.000 0.752 282 L CB -0.492 41.729 42.059 0.269 0.000 0.906 282 L HN 0.189 nan 8.230 nan 0.000 0.436 283 R N -0.766 119.851 120.500 0.195 0.000 2.092 283 R HA -0.101 4.240 4.340 0.001 0.000 0.231 283 R C 2.464 178.832 176.300 0.114 0.000 1.119 283 R CA 1.429 57.622 56.100 0.156 0.000 0.970 283 R CB -0.323 30.049 30.300 0.119 0.000 0.864 283 R HN 0.262 nan 8.270 nan 0.000 0.440 284 S N 0.422 116.195 115.700 0.122 0.000 2.368 284 S HA -0.166 4.305 4.470 0.001 0.000 0.225 284 S C 1.357 176.008 174.600 0.085 0.000 1.030 284 S CA 1.042 59.293 58.200 0.085 0.000 0.999 284 S CB -0.290 62.963 63.200 0.088 0.000 0.844 284 S HN 0.548 nan 8.310 nan 0.000 0.459 285 W N 2.478 123.765 121.300 -0.022 0.000 2.355 285 W HA -0.189 4.472 4.660 0.001 0.000 0.309 285 W C 1.748 178.199 176.519 -0.114 0.000 1.206 285 W CA 1.410 58.721 57.345 -0.057 0.000 1.284 285 W CB -0.551 28.903 29.460 -0.010 0.000 1.145 285 W HN 0.388 nan 8.180 nan 0.000 0.502 286 Q N 0.562 120.247 119.800 -0.192 0.000 2.135 286 Q HA -0.164 4.176 4.340 0.001 0.000 0.204 286 Q C 2.579 178.243 176.000 -0.560 0.000 0.981 286 Q CA 2.062 57.561 55.803 -0.506 0.000 0.856 286 Q CB -0.612 27.960 28.738 -0.277 0.000 0.902 286 Q HN 0.320 nan 8.270 nan 0.000 0.425 287 A N 0.562 123.211 122.820 -0.286 0.000 1.930 287 A HA -0.229 4.092 4.320 0.001 0.000 0.217 287 A C 2.030 179.471 177.584 -0.238 0.000 1.175 287 A CA 1.589 53.502 52.037 -0.207 0.000 0.627 287 A CB -0.332 18.622 19.000 -0.077 0.000 0.815 287 A HN 0.237 nan 8.150 nan 0.000 0.443 288 Q N -0.422 119.219 119.800 -0.265 0.000 2.036 288 Q HA 0.192 4.532 4.340 0.001 0.000 0.195 288 Q C 2.116 177.902 176.000 -0.357 0.000 0.971 288 Q CA 2.042 57.700 55.803 -0.241 0.000 0.826 288 Q CB -0.588 28.055 28.738 -0.159 0.000 0.896 288 Q HN 0.453 nan 8.270 nan 0.000 0.449 289 A N 0.001 122.390 122.820 -0.718 0.000 1.840 289 A HA -0.052 4.268 4.320 0.001 0.000 0.214 289 A C 1.931 179.156 177.584 -0.598 0.000 1.198 289 A CA 1.360 52.811 52.037 -0.977 0.000 0.608 289 A CB -0.847 16.703 19.000 -2.417 0.000 0.839 289 A HN 0.394 nan 8.150 nan 0.000 0.443 290 L N -0.310 120.487 121.223 -0.710 0.000 1.988 290 L HA -0.094 4.247 4.340 0.001 0.000 0.207 290 L C 2.540 179.239 176.870 -0.285 0.000 1.071 290 L CA 1.584 56.170 54.840 -0.423 0.000 0.744 290 L CB -0.905 40.739 42.059 -0.693 0.000 0.893 290 L HN 0.207 nan 8.230 nan 0.000 0.433 291 V N -1.360 118.326 119.914 -0.380 0.000 2.719 291 V HA -0.135 3.986 4.120 0.001 0.000 0.252 291 V C 2.242 178.263 176.094 -0.122 0.000 1.065 291 V CA 1.244 63.413 62.300 -0.218 0.000 1.086 291 V CB -0.371 31.329 31.823 -0.205 0.000 0.700 291 V HN 0.395 nan 8.190 nan 0.000 0.467 292 K N -0.192 120.128 120.400 -0.134 0.000 2.214 292 K HA 0.091 4.412 4.320 0.001 0.000 0.210 292 K C 2.162 178.734 176.600 -0.047 0.000 1.036 292 K CA 0.505 56.745 56.287 -0.078 0.000 0.958 292 K CB 0.012 32.465 32.500 -0.078 0.000 0.973 292 K HN 0.327 nan 8.250 nan 0.000 0.466 293 E N 1.337 121.518 120.200 -0.032 0.000 2.023 293 E HA -0.202 4.148 4.350 0.001 0.000 0.196 293 E C 1.619 178.236 176.600 0.029 0.000 1.003 293 E CA 1.533 57.952 56.400 0.032 0.000 0.809 293 E CB -0.018 29.776 29.700 0.157 0.000 0.755 293 E HN 0.218 nan 8.360 nan 0.000 0.449 294 D N 0.333 120.777 120.400 0.074 0.000 2.144 294 D HA -0.152 4.488 4.640 0.001 0.000 0.199 294 D C 1.816 178.100 176.300 -0.026 0.000 0.984 294 D CA 0.883 54.893 54.000 0.016 0.000 0.834 294 D CB -0.120 40.721 40.800 0.067 0.000 0.955 294 D HN 0.075 nan 8.370 nan 0.000 0.465 295 K N 0.936 121.328 120.400 -0.015 0.000 2.063 295 K HA -0.126 4.195 4.320 0.001 0.000 0.208 295 K C 2.029 178.607 176.600 -0.037 0.000 1.048 295 K CA 0.896 57.166 56.287 -0.027 0.000 0.928 295 K CB 0.008 32.493 32.500 -0.025 0.000 0.713 295 K HN -0.095 nan 8.250 nan 0.000 0.442 296 V N 0.733 120.626 119.914 -0.034 0.000 2.332 296 V HA -0.248 3.873 4.120 0.001 0.000 0.248 296 V C 2.339 178.406 176.094 -0.045 0.000 1.055 296 V CA 1.670 63.949 62.300 -0.035 0.000 1.038 296 V CB -0.236 31.568 31.823 -0.030 0.000 0.651 296 V HN 0.185 nan 8.190 nan 0.000 0.450 297 V N 0.605 120.484 119.914 -0.057 0.000 2.270 297 V HA -0.200 3.921 4.120 0.001 0.000 0.245 297 V C 2.553 178.604 176.094 -0.072 0.000 1.043 297 V CA 2.173 64.430 62.300 -0.072 0.000 1.014 297 V CB -0.596 31.167 31.823 -0.100 0.000 0.645 297 V HN 0.552 nan 8.190 nan 0.000 0.447 298 V N -1.303 118.564 119.914 -0.078 0.000 2.515 298 V HA -0.197 3.924 4.120 0.001 0.000 0.250 298 V C 2.104 178.162 176.094 -0.060 0.000 1.058 298 V CA 1.976 64.230 62.300 -0.076 0.000 1.064 298 V CB -0.941 30.830 31.823 -0.086 0.000 0.675 298 V HN 0.614 nan 8.190 nan 0.000 0.461 299 E N 1.300 121.468 120.200 -0.052 0.000 2.150 299 E HA -0.034 4.317 4.350 0.001 0.000 0.193 299 E C 2.379 178.958 176.600 -0.036 0.000 0.985 299 E CA 1.192 57.567 56.400 -0.042 0.000 0.814 299 E CB -0.311 29.368 29.700 -0.036 0.000 0.752 299 E HN 0.726 nan 8.360 nan 0.000 0.466 300 A N 1.235 124.031 122.820 -0.040 0.000 1.930 300 A HA -0.125 4.195 4.320 0.001 0.000 0.217 300 A C 2.137 179.698 177.584 -0.038 0.000 1.175 300 A CA 0.835 52.849 52.037 -0.038 0.000 0.627 300 A CB -0.430 18.545 19.000 -0.042 0.000 0.815 300 A HN 0.115 nan 8.150 nan 0.000 0.443 301 I N -0.758 119.786 120.570 -0.043 0.000 2.252 301 I HA -0.201 3.970 4.170 0.001 0.000 0.245 301 I C 2.502 178.602 176.117 -0.030 0.000 1.102 301 I CA 1.610 62.885 61.300 -0.040 0.000 1.385 301 I CB -0.220 37.750 38.000 -0.051 0.000 1.064 301 I HN 0.349 nan 8.210 nan 0.000 0.414 302 E N 1.537 121.718 120.200 -0.031 0.000 2.118 302 E HA -0.207 4.143 4.350 0.001 0.000 0.195 302 E C 2.180 178.774 176.600 -0.011 0.000 0.992 302 E CA 1.444 57.831 56.400 -0.022 0.000 0.804 302 E CB -0.074 29.612 29.700 -0.024 0.000 0.741 302 E HN 0.267 nan 8.360 nan 0.000 0.458 303 R N -0.461 120.032 120.500 -0.013 0.000 2.237 303 R HA 0.028 4.368 4.340 0.001 0.000 0.219 303 R C 1.755 178.057 176.300 0.003 0.000 1.080 303 R CA 0.934 57.031 56.100 -0.006 0.000 0.995 303 R CB -0.040 30.252 30.300 -0.013 0.000 0.875 303 R HN 0.060 nan 8.270 nan 0.000 0.462 304 R N -0.319 120.183 120.500 0.002 0.000 2.334 304 R HA 0.117 4.458 4.340 0.001 0.000 0.216 304 R C 1.867 178.203 176.300 0.059 0.000 0.905 304 R CA -0.115 55.999 56.100 0.024 0.000 1.064 304 R CB 0.164 30.461 30.300 -0.005 0.000 1.046 304 R HN 0.072 nan 8.270 nan 0.000 0.508 305 R N 1.064 121.583 120.500 0.031 0.000 2.073 305 R HA -0.123 4.217 4.340 0.001 0.000 0.234 305 R C 1.939 178.260 176.300 0.035 0.000 1.134 305 R CA 1.728 57.843 56.100 0.024 0.000 0.952 305 R CB -0.180 30.121 30.300 0.002 0.000 0.850 305 R HN 0.209 nan 8.270 nan 0.000 0.433 306 A N 0.093 122.938 122.820 0.042 0.000 1.908 306 A HA -0.250 4.071 4.320 0.001 0.000 0.218 306 A C 2.049 179.661 177.584 0.046 0.000 1.181 306 A CA 1.553 53.610 52.037 0.034 0.000 0.627 306 A CB -0.948 18.075 19.000 0.038 0.000 0.818 306 A HN 0.638 nan 8.150 nan 0.000 0.445 307 Y N 0.863 121.152 120.300 -0.019 0.000 2.163 307 Y HA -0.180 4.370 4.550 0.001 0.000 0.288 307 Y C 2.544 178.432 175.900 -0.020 0.000 1.136 307 Y CA 2.276 60.365 58.100 -0.018 0.000 1.147 307 Y CB -0.219 38.230 38.460 -0.019 0.000 0.987 307 Y HN 0.210 nan 8.280 nan 0.000 0.509 308 V N -1.751 118.246 119.914 0.139 0.000 2.407 308 V HA -0.218 3.903 4.120 0.001 0.000 0.248 308 V C 1.749 177.815 176.094 -0.048 0.000 1.055 308 V CA 2.206 64.538 62.300 0.053 0.000 1.049 308 V CB -0.769 31.095 31.823 0.069 0.000 0.662 308 V HN 0.459 nan 8.190 nan 0.000 0.455 309 E N 1.226 121.399 120.200 -0.046 0.000 2.072 309 E HA 0.016 4.367 4.350 0.001 0.000 0.190 309 E C 2.454 178.998 176.600 -0.095 0.000 0.982 309 E CA 1.129 57.493 56.400 -0.059 0.000 0.803 309 E CB -0.403 29.273 29.700 -0.040 0.000 0.755 309 E HN 0.689 nan 8.360 nan 0.000 0.453 310 A N 1.789 124.532 122.820 -0.129 0.000 1.940 310 A HA -0.145 4.176 4.320 0.001 0.000 0.219 310 A C 1.275 178.745 177.584 -0.191 0.000 1.176 310 A CA 1.090 53.035 52.037 -0.155 0.000 0.631 310 A CB -0.292 18.597 19.000 -0.185 0.000 0.814 310 A HN 0.141 nan 8.150 nan 0.000 0.446 311 N N -1.612 116.927 118.700 -0.269 0.000 2.491 311 N HA 0.384 5.125 4.740 0.001 0.000 0.279 311 N C 0.376 175.805 175.510 -0.135 0.000 1.236 311 N CA 0.404 53.313 53.050 -0.234 0.000 0.982 311 N CB 0.834 39.104 38.487 -0.362 0.000 1.194 311 N HN 0.137 nan 8.380 nan 0.000 0.582 312 G N 0.438 109.184 108.800 -0.090 0.000 3.949 312 G HA2 0.288 4.249 3.960 0.001 0.000 0.295 312 G HA3 0.288 4.249 3.960 0.001 0.000 0.295 312 G C 0.304 175.181 174.900 -0.039 0.000 1.286 312 G CA -0.252 44.814 45.100 -0.058 0.000 1.171 312 G HN 0.420 nan 8.290 nan 0.000 0.586 313 I N 0.933 121.482 120.570 -0.034 0.000 2.471 313 I HA 0.238 4.409 4.170 0.001 0.000 0.286 313 I C 0.500 176.612 176.117 -0.008 0.000 1.079 313 I CA -0.025 61.272 61.300 -0.006 0.000 1.398 313 I CB 0.701 38.718 38.000 0.028 0.000 1.403 313 I HN 0.058 nan 8.210 nan 0.000 0.530 314 R N 6.686 127.181 120.500 -0.009 0.000 2.711 314 R HA 0.534 4.875 4.340 0.001 0.000 0.284 314 R C -2.253 174.041 176.300 -0.011 0.000 0.968 314 R CA -1.671 54.421 56.100 -0.013 0.000 0.924 314 R CB 1.248 31.538 30.300 -0.016 0.000 1.162 314 R HN 0.471 nan 8.270 nan 0.000 0.465 315 P HA 0.163 nan 4.420 nan 0.000 0.275 315 P C -1.282 176.008 177.300 -0.016 0.000 1.228 315 P CA -0.424 62.665 63.100 -0.017 0.000 0.786 315 P CB 1.120 32.805 31.700 -0.024 0.000 0.927 316 A N 4.618 127.428 122.820 -0.015 0.000 2.253 316 A HA 0.486 4.807 4.320 0.001 0.000 0.316 316 A C 0.440 178.015 177.584 -0.014 0.000 1.327 316 A CA -0.714 51.315 52.037 -0.014 0.000 0.917 316 A CB 0.037 19.030 19.000 -0.013 0.000 1.162 316 A HN 0.440 nan 8.150 nan 0.000 0.535 317 M N 2.467 122.059 119.600 -0.013 0.000 2.242 317 M HA 0.369 4.850 4.480 0.001 0.000 0.344 317 M C -0.092 176.204 176.300 -0.007 0.000 1.140 317 M CA 0.302 55.595 55.300 -0.011 0.000 1.160 317 M CB 0.240 32.832 32.600 -0.013 0.000 1.491 317 M HN 0.560 nan 8.290 nan 0.000 0.459 318 L N 0.603 121.825 121.223 -0.002 0.000 2.299 318 L HA 0.422 4.763 4.340 0.001 0.000 0.268 318 L C 1.489 178.362 176.870 0.005 0.000 1.012 318 L CA -0.488 54.353 54.840 0.003 0.000 0.816 318 L CB 1.229 43.295 42.059 0.010 0.000 1.355 318 L HN 0.849 nan 8.230 nan 0.000 0.457 319 S N -1.166 114.537 115.700 0.004 0.000 2.442 319 S HA -0.150 4.321 4.470 0.001 0.000 0.236 319 S C 1.498 176.101 174.600 0.006 0.000 1.007 319 S CA 0.877 59.077 58.200 -0.000 0.000 0.965 319 S CB -0.872 62.323 63.200 -0.009 0.000 0.773 319 S HN 0.806 nan 8.310 nan 0.000 0.504 320 C N 0.047 119.359 119.300 0.020 0.000 2.626 320 C HA 0.376 4.836 4.460 0.001 0.000 0.266 320 C C 1.333 176.348 174.990 0.041 0.000 1.317 320 C CA -0.546 58.495 59.018 0.038 0.000 1.716 320 C CB -1.026 26.760 27.740 0.076 0.000 1.819 320 C HN 0.354 nan 8.230 nan 0.000 0.578 321 D N 1.396 121.810 120.400 0.023 0.000 2.339 321 D HA -0.040 4.601 4.640 0.001 0.000 0.217 321 D C 1.952 178.251 176.300 -0.002 0.000 1.050 321 D CA 0.429 54.436 54.000 0.012 0.000 0.856 321 D CB -0.147 40.653 40.800 0.001 0.000 0.922 321 D HN 0.759 nan 8.370 nan 0.000 0.518 322 E N 1.677 121.878 120.200 0.002 0.000 2.048 322 E HA -0.260 4.091 4.350 0.001 0.000 0.202 322 E C 1.993 178.583 176.600 -0.016 0.000 1.021 322 E CA 1.580 57.976 56.400 -0.006 0.000 0.825 322 E CB 0.072 29.773 29.700 0.002 0.000 0.756 322 E HN 0.134 nan 8.360 nan 0.000 0.454 323 A N 1.143 123.962 122.820 -0.003 0.000 1.883 323 A HA -0.172 4.149 4.320 0.001 0.000 0.217 323 A C 2.473 180.019 177.584 -0.063 0.000 1.186 323 A CA 2.406 54.436 52.037 -0.013 0.000 0.624 323 A CB -1.109 17.907 19.000 0.027 0.000 0.822 323 A HN 0.489 nan 8.150 nan 0.000 0.444 324 A N -0.744 122.048 122.820 -0.048 0.000 1.902 324 A HA -0.023 4.297 4.320 0.001 0.000 0.217 324 A C 2.245 179.759 177.584 -0.117 0.000 1.181 324 A CA 1.868 53.855 52.037 -0.084 0.000 0.623 324 A CB -1.009 17.967 19.000 -0.041 0.000 0.818 324 A HN 0.435 nan 8.150 nan 0.000 0.443 325 V N -0.199 119.666 119.914 -0.081 0.000 2.343 325 V HA -0.272 3.848 4.120 0.001 0.000 0.247 325 V C 2.663 178.693 176.094 -0.106 0.000 1.051 325 V CA 2.318 64.569 62.300 -0.081 0.000 1.036 325 V CB -0.786 31.007 31.823 -0.050 0.000 0.654 325 V HN 0.527 nan 8.190 nan 0.000 0.451 326 R N -0.648 119.785 120.500 -0.111 0.000 2.075 326 R HA -0.102 4.239 4.340 0.001 0.000 0.232 326 R C 2.257 178.415 176.300 -0.237 0.000 1.126 326 R CA 1.349 57.375 56.100 -0.124 0.000 0.963 326 R CB -0.489 29.761 30.300 -0.083 0.000 0.858 326 R HN 0.383 nan 8.270 nan 0.000 0.435 327 V N 0.176 119.865 119.914 -0.375 0.000 2.343 327 V HA -0.262 3.859 4.120 0.001 0.000 0.247 327 V C 2.339 178.137 176.094 -0.493 0.000 1.051 327 V CA 2.067 63.917 62.300 -0.751 0.000 1.036 327 V CB -0.410 30.832 31.823 -0.969 0.000 0.654 327 V HN 0.377 nan 8.190 nan 0.000 0.451 328 S N -0.459 115.064 115.700 -0.295 0.000 2.383 328 S HA -0.228 4.243 4.470 0.001 0.000 0.229 328 S C 2.164 176.689 174.600 -0.125 0.000 1.030 328 S CA 1.684 59.774 58.200 -0.184 0.000 1.002 328 S CB -0.226 62.892 63.200 -0.137 0.000 0.829 328 S HN 0.585 nan 8.310 nan 0.000 0.467 329 R N 0.316 120.745 120.500 -0.118 0.000 2.090 329 R HA 0.050 4.391 4.340 0.001 0.000 0.228 329 R C 2.379 178.656 176.300 -0.037 0.000 1.110 329 R CA 1.251 57.312 56.100 -0.064 0.000 0.973 329 R CB -0.175 30.093 30.300 -0.052 0.000 0.869 329 R HN 0.394 nan 8.270 nan 0.000 0.440 330 E N 0.885 121.043 120.200 -0.070 0.000 2.072 330 E HA -0.144 4.207 4.350 0.001 0.000 0.191 330 E C 2.041 178.702 176.600 0.101 0.000 0.985 330 E CA 1.026 57.441 56.400 0.025 0.000 0.801 330 E CB -0.109 29.605 29.700 0.023 0.000 0.750 330 E HN 0.373 nan 8.360 nan 0.000 0.452 331 I N 1.103 121.712 120.570 0.066 0.000 2.226 331 I HA -0.253 3.918 4.170 0.001 0.000 0.245 331 I C 2.644 178.830 176.117 0.115 0.000 1.100 331 I CA 1.164 62.559 61.300 0.159 0.000 1.374 331 I CB -0.250 37.831 38.000 0.135 0.000 1.057 331 I HN 0.148 nan 8.210 nan 0.000 0.413 332 E N 1.694 121.925 120.200 0.051 0.000 2.085 332 E HA -0.263 4.088 4.350 0.001 0.000 0.194 332 E C 2.123 178.755 176.600 0.054 0.000 0.994 332 E CA 1.410 57.834 56.400 0.039 0.000 0.801 332 E CB 0.089 29.793 29.700 0.008 0.000 0.743 332 E HN 0.415 nan 8.360 nan 0.000 0.453 333 K N 0.217 120.651 120.400 0.058 0.000 2.097 333 K HA -0.128 4.192 4.320 0.001 0.000 0.206 333 K C 2.296 178.944 176.600 0.081 0.000 1.049 333 K CA 1.280 57.605 56.287 0.063 0.000 0.933 333 K CB -0.142 32.397 32.500 0.065 0.000 0.717 333 K HN 0.230 nan 8.250 nan 0.000 0.442 334 L N 1.022 122.312 121.223 0.110 0.000 2.093 334 L HA -0.176 4.165 4.340 0.001 0.000 0.208 334 L C 2.140 179.074 176.870 0.106 0.000 1.085 334 L CA 1.273 56.186 54.840 0.121 0.000 0.755 334 L CB -0.389 41.768 42.059 0.164 0.000 0.904 334 L HN 0.231 nan 8.230 nan 0.000 0.435 335 E N -0.187 120.076 120.200 0.105 0.000 2.106 335 E HA -0.228 4.123 4.350 0.001 0.000 0.192 335 E C 2.220 178.857 176.600 0.061 0.000 0.984 335 E CA 1.007 57.460 56.400 0.088 0.000 0.806 335 E CB -0.056 29.691 29.700 0.078 0.000 0.750 335 E HN 0.581 nan 8.360 nan 0.000 0.458 336 Q N 0.528 120.360 119.800 0.053 0.000 2.049 336 Q HA -0.065 4.276 4.340 0.001 0.000 0.198 336 Q C 2.390 178.416 176.000 0.044 0.000 0.971 336 Q CA 0.841 56.668 55.803 0.040 0.000 0.833 336 Q CB -0.077 28.682 28.738 0.034 0.000 0.896 336 Q HN 0.284 nan 8.270 nan 0.000 0.434 337 L N 0.680 121.935 121.223 0.053 0.000 2.127 337 L HA -0.210 4.131 4.340 0.001 0.000 0.211 337 L C 2.361 179.264 176.870 0.055 0.000 1.089 337 L CA 1.173 56.045 54.840 0.054 0.000 0.757 337 L CB -0.285 41.812 42.059 0.063 0.000 0.899 337 L HN 0.326 nan 8.230 nan 0.000 0.434 338 E N -0.022 120.214 120.200 0.059 0.000 2.122 338 E HA -0.120 4.231 4.350 0.001 0.000 0.190 338 E C 2.235 178.864 176.600 0.048 0.000 0.977 338 E CA 0.782 57.217 56.400 0.058 0.000 0.820 338 E CB 0.075 29.814 29.700 0.066 0.000 0.770 338 E HN 0.428 nan 8.360 nan 0.000 0.462 339 A N 0.802 123.647 122.820 0.042 0.000 2.067 339 A HA 0.024 4.345 4.320 0.001 0.000 0.219 339 A C 2.084 179.685 177.584 0.028 0.000 1.158 339 A CA 1.216 53.272 52.037 0.031 0.000 0.661 339 A CB -0.294 18.720 19.000 0.024 0.000 0.801 339 A HN 0.292 nan 8.150 nan 0.000 0.452 340 A N 0.085 122.923 122.820 0.031 0.000 2.276 340 A HA 0.188 4.509 4.320 0.001 0.000 0.212 340 A C 1.169 178.771 177.584 0.030 0.000 1.230 340 A CA 0.440 52.493 52.037 0.028 0.000 0.844 340 A CB -0.438 18.579 19.000 0.029 0.000 0.860 340 A HN 0.621 nan 8.150 nan 0.000 0.486 341 R N -0.592 119.928 120.500 0.033 0.000 2.795 341 R HA 0.520 4.861 4.340 0.001 0.000 0.320 341 R C -1.034 175.285 176.300 0.032 0.000 1.223 341 R CA -0.502 55.618 56.100 0.034 0.000 1.305 341 R CB -0.368 29.957 30.300 0.041 0.000 1.318 341 R HN 0.189 nan 8.270 nan 0.000 0.636 342 L N 0.000 121.239 121.223 0.027 0.000 2.949 342 L HA 0.000 4.341 4.340 0.001 0.000 0.249 342 L CA 0.000 54.855 54.840 0.025 0.000 0.813 342 L CB 0.000 42.073 42.059 0.024 0.000 0.961 342 L HN 0.000 nan 8.230 nan 0.000 0.502