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 2j3z_1_F DATA FIRST_RESID 6 DATA SEQUENCE EPIDFINKPE SEAKKWGKEE EKRWFTKLNN LEEVAVNQLK NKEYKTKIDN DATA SEQUENCE FSTDILFSSL TAIEIMKEDE NRNLFDVERI REALLKNTLD RDAIGYVNFT DATA SEQUENCE PKELGINFSI RDVELDRDIS DETLDKVRQQ IINQEYTKFS FISLGLNDNS DATA SEQUENCE INESVPVIVK TRVPTTFDYG VLNDKETVSL LLNQGFSIIP ESAIITTIKG DATA SEQUENCE KDYILIEGSL SQELDFYNKG SEAWGAENYG DYISKLSHEQ LGALEGYLHS DATA SEQUENCE DYKAINSYLR NNRVPNNDEL NKKIELISSA LSVKPIPQTL IAYRRVDGIP DATA SEQUENCE FDLPSDFSFD KKENGEIIAD KQKLNEFIDK WTGKEIENLS FSSTSLKSTP DATA SEQUENCE SSFSKSRFIF RLRLSEGAIG AFIYGFSGFQ DEQEILLNKN STFKIFRITP DATA SEQUENCE ITSIINRVTK MTQVVIDAEG I 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.520 176.600 -0.133 0.000 1.382 6 E CA 0.000 56.348 56.400 -0.086 0.000 0.976 6 E CB 0.000 29.649 29.700 -0.085 0.000 0.812 7 P HA 0.044 nan 4.420 nan 0.000 0.265 7 P C -0.584 176.525 177.300 -0.319 0.000 1.187 7 P CA 0.222 63.197 63.100 -0.207 0.000 0.766 7 P CB 0.359 31.945 31.700 -0.190 0.000 0.820 8 I N 2.938 123.276 120.570 -0.385 0.000 2.421 8 I HA 0.015 4.182 4.170 -0.006 0.000 0.291 8 I C 0.719 176.493 176.117 -0.571 0.000 1.089 8 I CA 0.895 61.820 61.300 -0.625 0.000 1.354 8 I CB 0.043 37.678 38.000 -0.609 0.000 1.413 8 I HN 0.285 nan 8.210 nan 0.000 0.513 9 D N 6.029 126.015 120.400 -0.691 0.000 2.879 9 D HA 0.179 4.816 4.640 -0.006 0.000 0.351 9 D C 0.651 176.711 176.300 -0.400 0.000 1.239 9 D CA -0.254 53.476 54.000 -0.449 0.000 0.771 9 D CB 0.123 40.727 40.800 -0.326 0.000 1.176 9 D HN 0.324 nan 8.370 nan 0.000 0.496 10 F N 0.102 119.900 119.950 -0.254 0.000 2.546 10 F HA 0.072 4.596 4.527 -0.006 0.000 0.298 10 F C 2.141 177.863 175.800 -0.130 0.000 1.120 10 F CA 0.314 58.196 58.000 -0.196 0.000 1.456 10 F CB -0.006 38.866 39.000 -0.214 0.000 1.088 10 F HN 0.238 nan 8.300 nan 0.000 0.572 11 I N 0.228 120.795 120.570 -0.005 0.000 2.248 11 I HA -0.345 3.822 4.170 -0.006 0.000 0.248 11 I C 1.289 177.411 176.117 0.009 0.000 1.107 11 I CA 1.317 62.611 61.300 -0.010 0.000 1.373 11 I CB -0.335 37.597 38.000 -0.113 0.000 1.055 11 I HN 0.151 nan 8.210 nan 0.000 0.418 12 N N 1.054 119.738 118.700 -0.027 0.000 2.279 12 N HA 0.156 4.893 4.740 -0.006 0.000 0.226 12 N C -0.216 175.293 175.510 -0.003 0.000 1.126 12 N CA 0.290 53.325 53.050 -0.024 0.000 0.846 12 N CB 0.534 38.985 38.487 -0.059 0.000 1.050 12 N HN 0.350 nan 8.380 nan 0.000 0.502 13 K N 0.520 120.949 120.400 0.047 0.000 2.443 13 K HA 0.478 4.794 4.320 -0.006 0.000 0.251 13 K C -2.639 174.016 176.600 0.091 0.000 0.972 13 K CA -1.841 54.497 56.287 0.086 0.000 0.833 13 K CB 1.821 34.428 32.500 0.178 0.000 1.317 13 K HN -0.206 nan 8.250 nan 0.000 0.441 14 P HA -0.119 nan 4.420 nan 0.000 0.263 14 P C 0.147 177.470 177.300 0.039 0.000 1.175 14 P CA 0.384 63.513 63.100 0.049 0.000 0.761 14 P CB 0.482 32.208 31.700 0.043 0.000 0.794 15 E N 1.591 121.800 120.200 0.015 0.000 2.204 15 E HA -0.204 4.142 4.350 -0.006 0.000 0.195 15 E C 1.435 178.007 176.600 -0.046 0.000 0.990 15 E CA 1.587 57.977 56.400 -0.016 0.000 0.821 15 E CB -0.465 29.233 29.700 -0.005 0.000 0.750 15 E HN 0.432 nan 8.360 nan 0.000 0.477 16 S N 0.583 116.272 115.700 -0.019 0.000 2.442 16 S HA -0.171 4.296 4.470 -0.006 0.000 0.236 16 S C 1.767 176.351 174.600 -0.026 0.000 1.007 16 S CA 1.086 59.275 58.200 -0.018 0.000 0.965 16 S CB -0.154 63.048 63.200 0.002 0.000 0.773 16 S HN 0.390 nan 8.310 nan 0.000 0.504 17 E N 1.495 121.686 120.200 -0.016 0.000 2.046 17 E HA 0.055 4.402 4.350 -0.006 0.000 0.190 17 E C 2.542 178.981 176.600 -0.269 0.000 0.982 17 E CA 0.838 57.245 56.400 0.012 0.000 0.800 17 E CB -0.437 29.371 29.700 0.179 0.000 0.756 17 E HN 0.683 nan 8.360 nan 0.000 0.449 18 A N 2.171 124.614 122.820 -0.628 0.000 1.892 18 A HA -0.250 4.067 4.320 -0.006 0.000 0.218 18 A C 2.015 179.365 177.584 -0.390 0.000 1.188 18 A CA 1.494 52.880 52.037 -1.086 0.000 0.631 18 A CB -0.339 18.229 19.000 -0.719 0.000 0.822 18 A HN 0.011 nan 8.150 nan 0.000 0.447 19 K N -0.176 120.110 120.400 -0.191 0.000 2.063 19 K HA -0.151 4.166 4.320 -0.006 0.000 0.208 19 K C 2.024 178.600 176.600 -0.041 0.000 1.048 19 K CA 1.790 58.029 56.287 -0.080 0.000 0.928 19 K CB -0.294 32.175 32.500 -0.051 0.000 0.713 19 K HN 0.520 nan 8.250 nan 0.000 0.442 20 K N -0.418 119.969 120.400 -0.021 0.000 2.025 20 K HA -0.172 4.145 4.320 -0.006 0.000 0.207 20 K C 1.922 178.555 176.600 0.056 0.000 1.049 20 K CA 1.374 57.672 56.287 0.019 0.000 0.933 20 K CB -0.270 32.257 32.500 0.045 0.000 0.714 20 K HN 0.180 nan 8.250 nan 0.000 0.438 21 W N 1.117 122.353 121.300 -0.107 0.000 2.333 21 W HA -0.167 4.489 4.660 -0.006 0.000 0.316 21 W C 2.070 178.556 176.519 -0.055 0.000 1.215 21 W CA 2.278 59.599 57.345 -0.041 0.000 1.278 21 W CB -0.778 28.684 29.460 0.004 0.000 1.154 21 W HN 0.128 nan 8.180 nan 0.000 0.486 22 G N 0.284 109.177 108.800 0.154 0.000 2.440 22 G HA2 -0.358 3.599 3.960 -0.006 0.000 0.218 22 G HA3 -0.358 3.599 3.960 -0.006 0.000 0.218 22 G C 1.541 176.354 174.900 -0.144 0.000 1.154 22 G CA 1.294 46.399 45.100 0.009 0.000 0.767 22 G HN 0.316 nan 8.290 nan 0.000 0.552 23 K N 0.197 120.532 120.400 -0.108 0.000 2.009 23 K HA -0.176 4.141 4.320 -0.006 0.000 0.210 23 K C 2.420 178.920 176.600 -0.165 0.000 1.049 23 K CA 1.802 58.017 56.287 -0.120 0.000 0.929 23 K CB -0.168 32.288 32.500 -0.074 0.000 0.714 23 K HN 0.269 nan 8.250 nan 0.000 0.440 24 E N 0.898 120.991 120.200 -0.178 0.000 2.077 24 E HA -0.176 4.170 4.350 -0.006 0.000 0.193 24 E C 1.839 178.281 176.600 -0.264 0.000 0.989 24 E CA 1.500 57.786 56.400 -0.191 0.000 0.800 24 E CB -0.019 29.581 29.700 -0.167 0.000 0.746 24 E HN 0.255 nan 8.360 nan 0.000 0.452 25 E N 0.481 120.420 120.200 -0.435 0.000 2.072 25 E HA -0.193 4.153 4.350 -0.006 0.000 0.191 25 E C 2.017 178.464 176.600 -0.254 0.000 0.985 25 E CA 1.019 57.142 56.400 -0.462 0.000 0.801 25 E CB -0.233 28.930 29.700 -0.895 0.000 0.750 25 E HN 0.491 nan 8.360 nan 0.000 0.452 26 E N 0.983 121.027 120.200 -0.260 0.000 2.077 26 E HA -0.203 4.144 4.350 -0.006 0.000 0.193 26 E C 2.123 178.486 176.600 -0.395 0.000 0.989 26 E CA 1.022 57.227 56.400 -0.325 0.000 0.800 26 E CB 0.061 29.495 29.700 -0.444 0.000 0.746 26 E HN 0.043 nan 8.360 nan 0.000 0.452 27 K N 0.436 120.676 120.400 -0.266 0.000 2.063 27 K HA -0.206 4.110 4.320 -0.006 0.000 0.208 27 K C 2.268 178.844 176.600 -0.040 0.000 1.048 27 K CA 1.361 57.561 56.287 -0.145 0.000 0.928 27 K CB 0.004 32.441 32.500 -0.105 0.000 0.713 27 K HN -0.036 nan 8.250 nan 0.000 0.442 28 R N -0.498 119.978 120.500 -0.040 0.000 2.073 28 R HA -0.176 4.161 4.340 -0.006 0.000 0.234 28 R C 2.039 178.420 176.300 0.135 0.000 1.134 28 R CA 1.963 58.076 56.100 0.021 0.000 0.952 28 R CB -0.481 29.805 30.300 -0.022 0.000 0.850 28 R HN 0.379 nan 8.270 nan 0.000 0.433 29 W N 0.597 121.844 121.300 -0.088 0.000 2.332 29 W HA -0.200 4.456 4.660 -0.006 0.000 0.321 29 W C 1.643 178.261 176.519 0.166 0.000 1.219 29 W CA 1.195 58.534 57.345 -0.011 0.000 1.277 29 W CB -0.780 28.651 29.460 -0.048 0.000 1.161 29 W HN 0.011 nan 8.180 nan 0.000 0.476 30 F N 0.269 120.159 119.950 -0.101 0.000 2.202 30 F HA -0.194 4.329 4.527 -0.006 0.000 0.301 30 F C 2.685 178.385 175.800 -0.167 0.000 1.082 30 F CA 1.795 59.635 58.000 -0.267 0.000 1.313 30 F CB -1.784 37.100 39.000 -0.193 0.000 1.024 30 F HN -0.163 nan 8.300 nan 0.000 0.495 31 T N -0.446 114.177 114.554 0.115 0.000 2.881 31 T HA -0.160 4.187 4.350 -0.006 0.000 0.270 31 T C 1.835 176.548 174.700 0.021 0.000 1.068 31 T CA 1.176 63.305 62.100 0.049 0.000 1.131 31 T CB -0.120 68.777 68.868 0.048 0.000 0.871 31 T HN 0.252 nan 8.240 nan 0.000 0.479 32 K N 0.147 120.571 120.400 0.040 0.000 2.426 32 K HA 0.225 4.542 4.320 -0.006 0.000 0.193 32 K C 0.299 176.881 176.600 -0.029 0.000 1.028 32 K CA 0.210 56.519 56.287 0.037 0.000 1.047 32 K CB 0.287 32.861 32.500 0.124 0.000 0.821 32 K HN 0.343 nan 8.250 nan 0.000 0.513 33 L N 2.197 123.352 121.223 -0.113 0.000 2.344 33 L HA 0.222 4.559 4.340 -0.006 0.000 0.272 33 L C 0.045 176.814 176.870 -0.169 0.000 1.035 33 L CA -1.269 53.452 54.840 -0.197 0.000 0.807 33 L CB 0.977 42.792 42.059 -0.406 0.000 1.237 33 L HN 0.109 nan 8.230 nan 0.000 0.442 34 N N 0.540 119.145 118.700 -0.158 0.000 2.424 34 N HA 0.064 4.800 4.740 -0.006 0.000 0.257 34 N C 0.390 175.791 175.510 -0.182 0.000 1.250 34 N CA -0.488 52.479 53.050 -0.138 0.000 0.946 34 N CB 0.211 38.635 38.487 -0.105 0.000 1.175 34 N HN 0.407 nan 8.380 nan 0.000 0.477 35 N N -0.055 118.554 118.700 -0.150 0.000 2.049 35 N HA -0.163 4.573 4.740 -0.006 0.000 0.198 35 N C 1.208 176.602 175.510 -0.192 0.000 1.030 35 N CA 1.161 54.113 53.050 -0.164 0.000 0.870 35 N CB -0.542 37.876 38.487 -0.115 0.000 1.045 35 N HN 0.433 nan 8.380 nan 0.000 0.434 36 L N 1.465 122.594 121.223 -0.156 0.000 2.046 36 L HA -0.081 4.255 4.340 -0.006 0.000 0.208 36 L C 2.026 178.785 176.870 -0.185 0.000 1.077 36 L CA 1.483 56.236 54.840 -0.145 0.000 0.747 36 L CB -0.940 41.059 42.059 -0.100 0.000 0.896 36 L HN 0.271 nan 8.230 nan 0.000 0.432 37 E N -0.956 119.119 120.200 -0.208 0.000 2.118 37 E HA -0.265 4.081 4.350 -0.006 0.000 0.195 37 E C 2.047 178.401 176.600 -0.411 0.000 0.992 37 E CA 1.256 57.502 56.400 -0.257 0.000 0.804 37 E CB -0.018 29.540 29.700 -0.237 0.000 0.741 37 E HN 0.538 nan 8.360 nan 0.000 0.458 38 E N 0.514 120.421 120.200 -0.489 0.000 2.028 38 E HA -0.153 4.193 4.350 -0.006 0.000 0.190 38 E C 2.184 178.437 176.600 -0.578 0.000 0.984 38 E CA 0.925 56.864 56.400 -0.768 0.000 0.800 38 E CB 0.186 29.405 29.700 -0.802 0.000 0.758 38 E HN 0.025 nan 8.360 nan 0.000 0.448 39 V N 1.658 121.356 119.914 -0.360 0.000 2.278 39 V HA -0.354 3.763 4.120 -0.006 0.000 0.251 39 V C 2.517 178.478 176.094 -0.222 0.000 1.062 39 V CA 2.121 64.275 62.300 -0.245 0.000 1.038 39 V CB -0.968 30.746 31.823 -0.181 0.000 0.646 39 V HN 0.463 nan 8.190 nan 0.000 0.447 40 A N -0.901 121.788 122.820 -0.217 0.000 1.940 40 A HA -0.162 4.155 4.320 -0.006 0.000 0.219 40 A C 2.364 179.852 177.584 -0.160 0.000 1.176 40 A CA 2.217 54.157 52.037 -0.163 0.000 0.631 40 A CB -0.551 18.371 19.000 -0.131 0.000 0.814 40 A HN 0.363 nan 8.150 nan 0.000 0.446 41 V N -0.052 119.719 119.914 -0.239 0.000 2.535 41 V HA -0.122 3.995 4.120 -0.006 0.000 0.246 41 V C 2.269 178.328 176.094 -0.057 0.000 1.045 41 V CA 1.939 64.133 62.300 -0.178 0.000 1.058 41 V CB -0.724 30.883 31.823 -0.360 0.000 0.689 41 V HN 0.644 nan 8.190 nan 0.000 0.461 42 N N 0.614 119.243 118.700 -0.119 0.000 2.309 42 N HA -0.201 4.536 4.740 -0.006 0.000 0.182 42 N C 1.962 177.499 175.510 0.045 0.000 1.018 42 N CA 1.358 54.425 53.050 0.029 0.000 0.876 42 N CB -0.167 38.295 38.487 -0.042 0.000 0.972 42 N HN 0.683 nan 8.380 nan 0.000 0.434 43 Q N 0.164 119.958 119.800 -0.010 0.000 2.364 43 Q HA -0.116 4.221 4.340 -0.006 0.000 0.209 43 Q C 1.267 177.357 176.000 0.149 0.000 0.977 43 Q CA 0.956 56.780 55.803 0.034 0.000 0.885 43 Q CB -0.279 28.388 28.738 -0.119 0.000 0.941 43 Q HN 0.437 nan 8.270 nan 0.000 0.464 44 L N 0.320 121.608 121.223 0.108 0.000 2.622 44 L HA -0.021 4.316 4.340 -0.006 0.000 0.233 44 L C 1.893 178.845 176.870 0.136 0.000 1.156 44 L CA 0.658 55.576 54.840 0.131 0.000 0.866 44 L CB -0.084 42.034 42.059 0.099 0.000 0.980 44 L HN 0.148 nan 8.230 nan 0.000 0.448 45 K N -0.268 120.214 120.400 0.137 0.000 2.365 45 K HA -0.022 4.295 4.320 -0.006 0.000 0.197 45 K C 0.904 177.560 176.600 0.094 0.000 1.042 45 K CA 0.061 56.416 56.287 0.114 0.000 0.987 45 K CB 0.021 32.587 32.500 0.111 0.000 0.779 45 K HN 0.169 nan 8.250 nan 0.000 0.484 46 N N 1.544 120.318 118.700 0.123 0.000 2.422 46 N HA 0.007 4.744 4.740 -0.006 0.000 0.264 46 N C -0.035 175.460 175.510 -0.026 0.000 1.063 46 N CA 0.132 53.198 53.050 0.027 0.000 0.959 46 N CB 1.127 39.615 38.487 0.002 0.000 1.087 46 N HN -0.111 nan 8.380 nan 0.000 0.483 47 K N 2.904 123.270 120.400 -0.057 0.000 2.097 47 K HA -0.117 4.200 4.320 -0.006 0.000 0.206 47 K C 1.478 178.046 176.600 -0.053 0.000 1.049 47 K CA 1.352 57.620 56.287 -0.031 0.000 0.933 47 K CB 0.166 32.650 32.500 -0.026 0.000 0.717 47 K HN 0.630 nan 8.250 nan 0.000 0.442 48 E N -0.184 119.920 120.200 -0.160 0.000 2.028 48 E HA -0.159 4.187 4.350 -0.006 0.000 0.191 48 E C 1.931 178.496 176.600 -0.058 0.000 0.988 48 E CA 1.341 57.645 56.400 -0.160 0.000 0.799 48 E CB -0.171 29.372 29.700 -0.262 0.000 0.755 48 E HN 0.441 nan 8.360 nan 0.000 0.447 49 Y N 0.882 121.199 120.300 0.028 0.000 2.207 49 Y HA -0.227 4.320 4.550 -0.006 0.000 0.287 49 Y C 2.550 178.481 175.900 0.051 0.000 1.156 49 Y CA 0.827 58.945 58.100 0.030 0.000 1.182 49 Y CB -0.116 38.355 38.460 0.018 0.000 0.979 49 Y HN -0.026 nan 8.280 nan 0.000 0.521 50 K N 0.277 120.788 120.400 0.185 0.000 2.026 50 K HA -0.163 4.153 4.320 -0.006 0.000 0.208 50 K C 1.982 178.668 176.600 0.143 0.000 1.048 50 K CA 1.899 58.279 56.287 0.154 0.000 0.929 50 K CB -0.279 32.292 32.500 0.119 0.000 0.713 50 K HN 0.146 nan 8.250 nan 0.000 0.439 51 T N 1.409 116.026 114.554 0.104 0.000 2.607 51 T HA -0.212 4.135 4.350 -0.006 0.000 0.267 51 T C 1.687 176.460 174.700 0.120 0.000 1.049 51 T CA 1.860 64.016 62.100 0.092 0.000 1.162 51 T CB -0.238 68.663 68.868 0.054 0.000 0.863 51 T HN 0.339 nan 8.240 nan 0.000 0.424 52 K N 0.377 120.856 120.400 0.131 0.000 2.030 52 K HA -0.183 4.133 4.320 -0.006 0.000 0.222 52 K C 2.188 178.901 176.600 0.188 0.000 1.056 52 K CA 1.850 58.227 56.287 0.150 0.000 0.957 52 K CB -0.357 32.242 32.500 0.166 0.000 0.727 52 K HN 0.170 nan 8.250 nan 0.000 0.452 53 I N 1.777 122.467 120.570 0.201 0.000 2.208 53 I HA -0.269 3.897 4.170 -0.006 0.000 0.245 53 I C 1.855 178.146 176.117 0.291 0.000 1.097 53 I CA 1.602 63.055 61.300 0.254 0.000 1.363 53 I CB -1.114 37.032 38.000 0.243 0.000 1.051 53 I HN 0.343 nan 8.210 nan 0.000 0.413 54 D N 0.526 121.071 120.400 0.241 0.000 2.144 54 D HA -0.143 4.493 4.640 -0.006 0.000 0.199 54 D C 1.914 178.307 176.300 0.154 0.000 0.984 54 D CA 1.023 55.143 54.000 0.201 0.000 0.834 54 D CB -0.374 40.522 40.800 0.160 0.000 0.955 54 D HN 0.489 nan 8.370 nan 0.000 0.465 55 N N -0.342 118.452 118.700 0.156 0.000 2.058 55 N HA -0.136 4.601 4.740 -0.006 0.000 0.191 55 N C 1.753 177.346 175.510 0.138 0.000 1.037 55 N CA 0.510 53.637 53.050 0.129 0.000 0.848 55 N CB -0.205 38.354 38.487 0.120 0.000 1.021 55 N HN 0.048 nan 8.380 nan 0.000 0.422 56 F N 1.975 121.959 119.950 0.055 0.000 2.134 56 F HA -0.180 4.343 4.527 -0.006 0.000 0.299 56 F C 2.694 178.509 175.800 0.025 0.000 1.097 56 F CA 1.372 59.397 58.000 0.042 0.000 1.264 56 F CB -0.222 38.809 39.000 0.052 0.000 1.001 56 F HN 0.016 nan 8.300 nan 0.000 0.479 57 S N -1.665 114.114 115.700 0.132 0.000 2.474 57 S HA -0.135 4.332 4.470 -0.006 0.000 0.235 57 S C 1.748 176.254 174.600 -0.157 0.000 0.997 57 S CA 1.396 59.574 58.200 -0.037 0.000 0.949 57 S CB -0.894 62.259 63.200 -0.078 0.000 0.766 57 S HN 0.397 nan 8.310 nan 0.000 0.517 58 T N 2.174 116.688 114.554 -0.067 0.000 2.851 58 T HA -0.009 4.337 4.350 -0.006 0.000 0.262 58 T C 1.315 175.977 174.700 -0.062 0.000 1.043 58 T CA 1.228 63.319 62.100 -0.015 0.000 1.140 58 T CB -0.495 68.433 68.868 0.100 0.000 0.872 58 T HN 0.399 nan 8.240 nan 0.000 0.446 59 D N 1.837 122.137 120.400 -0.166 0.000 2.123 59 D HA -0.076 4.561 4.640 -0.006 0.000 0.196 59 D C 2.125 178.259 176.300 -0.277 0.000 0.992 59 D CA 0.913 54.783 54.000 -0.217 0.000 0.833 59 D CB -0.396 40.202 40.800 -0.337 0.000 0.954 59 D HN 0.546 nan 8.370 nan 0.000 0.455 60 I N -1.954 118.352 120.570 -0.440 0.000 2.676 60 I HA -0.127 4.039 4.170 -0.006 0.000 0.259 60 I C 1.532 177.456 176.117 -0.322 0.000 1.194 60 I CA 0.583 61.655 61.300 -0.381 0.000 1.473 60 I CB -0.138 37.623 38.000 -0.398 0.000 1.096 60 I HN -0.149 nan 8.210 nan 0.000 0.443 61 L N 0.791 121.760 121.223 -0.422 0.000 2.291 61 L HA 0.042 4.379 4.340 -0.006 0.000 0.214 61 L C 1.083 177.431 176.870 -0.870 0.000 1.120 61 L CA 1.585 56.008 54.840 -0.695 0.000 0.799 61 L CB -1.075 40.351 42.059 -1.056 0.000 0.925 61 L HN 0.298 nan 8.230 nan 0.000 0.446 62 F N -1.633 118.172 119.950 -0.242 0.000 2.881 62 F HA 0.310 4.834 4.527 -0.005 0.000 0.343 62 F C 0.636 176.326 175.800 -0.183 0.000 1.233 62 F CA -0.281 57.582 58.000 -0.228 0.000 1.262 62 F CB 0.090 38.936 39.000 -0.256 0.000 0.980 62 F HN -0.246 nan 8.300 nan 0.000 0.506 63 S N -0.383 115.263 115.700 -0.090 0.000 2.536 63 S HA 0.475 4.942 4.470 -0.006 0.000 0.298 63 S C -0.033 174.523 174.600 -0.072 0.000 1.083 63 S CA -0.971 57.187 58.200 -0.071 0.000 0.995 63 S CB 1.684 64.826 63.200 -0.097 0.000 1.058 63 S HN 0.282 nan 8.310 nan 0.000 0.488 64 S N 1.967 117.645 115.700 -0.037 0.000 2.569 64 S HA 0.126 4.593 4.470 -0.006 0.000 0.274 64 S C 1.116 175.702 174.600 -0.024 0.000 1.353 64 S CA -0.515 57.671 58.200 -0.024 0.000 1.023 64 S CB 0.030 63.227 63.200 -0.005 0.000 0.876 64 S HN 0.447 nan 8.310 nan 0.000 0.540 65 L N 2.128 123.344 121.223 -0.012 0.000 2.131 65 L HA -0.047 4.290 4.340 -0.006 0.000 0.210 65 L C 2.815 179.689 176.870 0.006 0.000 1.092 65 L CA 1.851 56.690 54.840 -0.002 0.000 0.759 65 L CB -2.400 39.664 42.059 0.010 0.000 0.903 65 L HN 0.928 nan 8.230 nan 0.000 0.435 66 T N -0.124 114.433 114.554 0.004 0.000 2.652 66 T HA -0.197 4.149 4.350 -0.006 0.000 0.267 66 T C 1.986 176.690 174.700 0.006 0.000 1.039 66 T CA 1.509 63.613 62.100 0.006 0.000 1.153 66 T CB -0.313 68.555 68.868 0.001 0.000 0.863 66 T HN 0.425 nan 8.240 nan 0.000 0.428 67 A N 1.618 124.437 122.820 -0.001 0.000 1.908 67 A HA -0.072 4.244 4.320 -0.006 0.000 0.218 67 A C 2.225 179.815 177.584 0.010 0.000 1.181 67 A CA 1.194 53.231 52.037 0.000 0.000 0.627 67 A CB -0.696 18.296 19.000 -0.013 0.000 0.818 67 A HN 0.402 nan 8.150 nan 0.000 0.445 68 I N -0.089 120.484 120.570 0.006 0.000 2.208 68 I HA -0.228 3.939 4.170 -0.006 0.000 0.245 68 I C 2.380 178.527 176.117 0.050 0.000 1.097 68 I CA 1.971 63.286 61.300 0.025 0.000 1.363 68 I CB -1.494 36.512 38.000 0.011 0.000 1.051 68 I HN 0.556 nan 8.210 nan 0.000 0.413 69 E N 0.880 121.103 120.200 0.038 0.000 2.152 69 E HA -0.138 4.209 4.350 -0.006 0.000 0.192 69 E C 2.399 179.024 176.600 0.042 0.000 0.983 69 E CA 0.579 57.007 56.400 0.045 0.000 0.818 69 E CB 0.075 29.795 29.700 0.034 0.000 0.758 69 E HN 0.423 nan 8.360 nan 0.000 0.467 70 I N 0.422 121.010 120.570 0.030 0.000 2.179 70 I HA -0.313 3.854 4.170 -0.006 0.000 0.242 70 I C 2.546 178.676 176.117 0.020 0.000 1.088 70 I CA 1.124 62.436 61.300 0.021 0.000 1.357 70 I CB -0.199 37.808 38.000 0.013 0.000 1.051 70 I HN 0.249 nan 8.210 nan 0.000 0.409 71 M N 0.069 119.689 119.600 0.034 0.000 2.159 71 M HA -0.246 4.230 4.480 -0.006 0.000 0.263 71 M C 2.358 178.671 176.300 0.021 0.000 1.063 71 M CA 1.703 57.022 55.300 0.031 0.000 1.110 71 M CB -0.309 32.346 32.600 0.092 0.000 1.374 71 M HN 0.079 nan 8.290 nan 0.000 0.411 72 K N 0.116 120.573 120.400 0.094 0.000 2.063 72 K HA -0.182 4.135 4.320 -0.006 0.000 0.208 72 K C 1.785 178.464 176.600 0.132 0.000 1.048 72 K CA 1.306 57.702 56.287 0.181 0.000 0.928 72 K CB 0.186 32.783 32.500 0.162 0.000 0.713 72 K HN 0.171 nan 8.250 nan 0.000 0.442 73 E N 0.287 120.524 120.200 0.063 0.000 2.170 73 E HA -0.114 4.233 4.350 -0.006 0.000 0.191 73 E C 1.198 177.799 176.600 0.003 0.000 0.981 73 E CA 0.894 57.321 56.400 0.045 0.000 0.830 73 E CB -0.109 29.611 29.700 0.033 0.000 0.775 73 E HN 0.314 nan 8.360 nan 0.000 0.470 74 D N 0.885 121.265 120.400 -0.033 0.000 2.363 74 D HA -0.069 4.568 4.640 -0.006 0.000 0.226 74 D C -0.451 175.753 176.300 -0.160 0.000 1.020 74 D CA 0.175 54.132 54.000 -0.072 0.000 0.892 74 D CB 0.028 40.792 40.800 -0.060 0.000 0.900 74 D HN 0.054 nan 8.370 nan 0.000 0.531 75 E N 0.160 120.218 120.200 -0.238 0.000 2.389 75 E HA -0.264 4.083 4.350 -0.006 0.000 0.243 75 E C -0.390 175.702 176.600 -0.845 0.000 1.154 75 E CA 0.055 56.088 56.400 -0.612 0.000 0.723 75 E CB -1.980 27.529 29.700 -0.318 0.000 1.261 75 E HN 0.422 nan 8.360 nan 0.000 0.390 76 N N 1.154 119.478 118.700 -0.626 0.000 2.365 76 N HA -0.091 4.646 4.740 -0.006 0.000 0.265 76 N C 1.446 176.649 175.510 -0.512 0.000 1.288 76 N CA 0.980 53.775 53.050 -0.425 0.000 0.869 76 N CB 0.561 38.944 38.487 -0.173 0.000 1.071 76 N HN 0.416 nan 8.380 nan 0.000 0.480 77 R N 4.062 124.340 120.500 -0.369 0.000 2.096 77 R HA -0.165 4.172 4.340 -0.006 0.000 0.235 77 R C 0.949 177.118 176.300 -0.217 0.000 1.127 77 R CA 1.889 57.835 56.100 -0.257 0.000 0.968 77 R CB -0.409 29.768 30.300 -0.204 0.000 0.861 77 R HN 0.572 nan 8.270 nan 0.000 0.440 78 N N 0.846 119.302 118.700 -0.405 0.000 2.142 78 N HA -0.130 4.606 4.740 -0.006 0.000 0.186 78 N C 1.710 177.041 175.510 -0.298 0.000 1.023 78 N CA 1.035 53.704 53.050 -0.635 0.000 0.852 78 N CB -0.133 37.335 38.487 -1.698 0.000 0.998 78 N HN 0.077 nan 8.380 nan 0.000 0.424 79 L N 0.124 121.313 121.223 -0.055 0.000 2.056 79 L HA -0.023 4.313 4.340 -0.006 0.000 0.207 79 L C 1.451 178.567 176.870 0.410 0.000 1.078 79 L CA 1.575 56.641 54.840 0.377 0.000 0.749 79 L CB -0.630 41.660 42.059 0.384 0.000 0.901 79 L HN 0.050 nan 8.230 nan 0.000 0.433 80 F N 0.318 120.280 119.950 0.021 0.000 2.171 80 F HA -0.169 4.355 4.527 -0.006 0.000 0.300 80 F C 2.378 178.179 175.800 0.003 0.000 1.090 80 F CA 1.106 59.110 58.000 0.007 0.000 1.293 80 F CB -1.162 37.824 39.000 -0.024 0.000 1.013 80 F HN 0.224 nan 8.300 nan 0.000 0.486 81 D N -0.139 120.364 120.400 0.171 0.000 2.117 81 D HA -0.116 4.521 4.640 -0.006 0.000 0.198 81 D C 2.593 178.979 176.300 0.144 0.000 0.982 81 D CA 1.003 55.054 54.000 0.084 0.000 0.828 81 D CB -0.604 40.202 40.800 0.010 0.000 0.967 81 D HN 0.079 nan 8.370 nan 0.000 0.464 82 V N 1.124 121.181 119.914 0.239 0.000 2.332 82 V HA -0.240 3.877 4.120 -0.006 0.000 0.248 82 V C 2.260 178.549 176.094 0.326 0.000 1.055 82 V CA 1.737 64.259 62.300 0.369 0.000 1.038 82 V CB -0.425 31.636 31.823 0.396 0.000 0.651 82 V HN 0.181 nan 8.190 nan 0.000 0.450 83 E N -0.503 119.825 120.200 0.215 0.000 2.106 83 E HA -0.158 4.188 4.350 -0.006 0.000 0.192 83 E C 2.496 179.148 176.600 0.088 0.000 0.984 83 E CA 0.829 57.310 56.400 0.135 0.000 0.806 83 E CB -0.124 29.609 29.700 0.055 0.000 0.750 83 E HN 0.496 nan 8.360 nan 0.000 0.458 84 R N 0.241 120.770 120.500 0.049 0.000 2.092 84 R HA -0.078 4.259 4.340 -0.006 0.000 0.231 84 R C 2.307 178.606 176.300 -0.001 0.000 1.119 84 R CA 0.957 57.053 56.100 -0.007 0.000 0.970 84 R CB -0.221 30.051 30.300 -0.047 0.000 0.864 84 R HN 0.206 nan 8.270 nan 0.000 0.440 85 I N 0.350 120.927 120.570 0.011 0.000 2.202 85 I HA -0.270 3.897 4.170 -0.006 0.000 0.242 85 I C 2.446 178.587 176.117 0.041 0.000 1.091 85 I CA 1.341 62.593 61.300 -0.080 0.000 1.368 85 I CB -0.267 37.506 38.000 -0.378 0.000 1.058 85 I HN 0.085 nan 8.210 nan 0.000 0.410 86 R N 0.351 120.984 120.500 0.222 0.000 2.103 86 R HA -0.251 4.085 4.340 -0.006 0.000 0.242 86 R C 2.273 178.684 176.300 0.185 0.000 1.142 86 R CA 1.790 58.072 56.100 0.302 0.000 0.960 86 R CB -0.333 30.145 30.300 0.296 0.000 0.858 86 R HN 0.274 nan 8.270 nan 0.000 0.439 87 E N 0.611 120.885 120.200 0.123 0.000 2.047 87 E HA -0.119 4.227 4.350 -0.006 0.000 0.191 87 E C 1.850 178.523 176.600 0.122 0.000 0.987 87 E CA 1.583 58.036 56.400 0.089 0.000 0.799 87 E CB -0.230 29.490 29.700 0.033 0.000 0.752 87 E HN 0.321 nan 8.360 nan 0.000 0.449 88 A N 0.520 123.418 122.820 0.131 0.000 1.948 88 A HA -0.185 4.132 4.320 -0.006 0.000 0.220 88 A C 2.284 180.166 177.584 0.496 0.000 1.177 88 A CA 1.558 53.755 52.037 0.266 0.000 0.636 88 A CB -0.803 18.283 19.000 0.143 0.000 0.815 88 A HN 0.356 nan 8.150 nan 0.000 0.449 89 L N -1.071 120.347 121.223 0.324 0.000 2.201 89 L HA -0.121 4.216 4.340 -0.006 0.000 0.212 89 L C 2.023 178.958 176.870 0.108 0.000 1.105 89 L CA 0.255 55.200 54.840 0.176 0.000 0.775 89 L CB -0.397 41.776 42.059 0.191 0.000 0.913 89 L HN 0.269 nan 8.230 nan 0.000 0.440 90 L N -0.114 121.192 121.223 0.139 0.000 2.362 90 L HA -0.142 4.194 4.340 -0.006 0.000 0.219 90 L C 2.258 179.175 176.870 0.078 0.000 1.134 90 L CA 1.521 56.422 54.840 0.103 0.000 0.807 90 L CB -0.764 41.353 42.059 0.097 0.000 0.927 90 L HN 0.210 nan 8.230 nan 0.000 0.447 91 K N -0.386 120.072 120.400 0.098 0.000 2.365 91 K HA 0.099 4.416 4.320 -0.006 0.000 0.197 91 K C -0.023 176.585 176.600 0.012 0.000 1.042 91 K CA 0.217 56.563 56.287 0.098 0.000 0.987 91 K CB 0.188 32.820 32.500 0.220 0.000 0.779 91 K HN 0.414 nan 8.250 nan 0.000 0.484 92 N N 1.162 119.779 118.700 -0.139 0.000 2.240 92 N HA 0.158 4.894 4.740 -0.006 0.000 0.302 92 N C -0.778 174.732 175.510 -0.001 0.000 1.106 92 N CA -0.383 52.546 53.050 -0.201 0.000 0.778 92 N CB 2.204 40.264 38.487 -0.711 0.000 1.431 92 N HN -0.096 nan 8.380 nan 0.000 0.479 93 T N -1.498 113.183 114.554 0.213 0.000 2.886 93 T HA 0.432 4.778 4.350 -0.006 0.000 0.292 93 T C -0.093 174.817 174.700 0.350 0.000 1.012 93 T CA -0.786 61.499 62.100 0.310 0.000 0.982 93 T CB 0.860 69.816 68.868 0.146 0.000 1.018 93 T HN 0.294 nan 8.240 nan 0.000 0.451 94 L N 2.988 124.334 121.223 0.205 0.000 2.525 94 L HA 0.144 4.481 4.340 -0.006 0.000 0.278 94 L C 0.986 177.871 176.870 0.025 0.000 1.218 94 L CA -0.081 54.716 54.840 -0.072 0.000 0.878 94 L CB 0.388 42.330 42.059 -0.196 0.000 1.127 94 L HN 0.826 nan 8.230 nan 0.000 0.492 95 D N 1.714 122.122 120.400 0.013 0.000 2.305 95 D HA 0.031 4.667 4.640 -0.006 0.000 0.206 95 D C 0.417 176.719 176.300 0.003 0.000 0.974 95 D CA 0.631 54.650 54.000 0.031 0.000 0.871 95 D CB 0.435 41.269 40.800 0.057 0.000 0.947 95 D HN 0.450 nan 8.370 nan 0.000 0.516 96 R N -0.086 120.394 120.500 -0.034 0.000 2.734 96 R HA 0.339 4.676 4.340 -0.006 0.000 0.271 96 R C -1.301 174.943 176.300 -0.093 0.000 1.021 96 R CA -0.678 55.388 56.100 -0.057 0.000 0.893 96 R CB 0.616 30.875 30.300 -0.068 0.000 1.244 96 R HN -0.325 nan 8.270 nan 0.000 0.464 97 D N 0.554 120.895 120.400 -0.099 0.000 2.368 97 D HA 0.456 5.093 4.640 -0.006 0.000 0.240 97 D C -0.433 175.757 176.300 -0.184 0.000 1.169 97 D CA 0.382 54.307 54.000 -0.125 0.000 0.906 97 D CB 1.034 41.766 40.800 -0.114 0.000 1.187 97 D HN 0.664 nan 8.370 nan 0.000 0.435 98 A N 1.190 123.888 122.820 -0.202 0.000 2.393 98 A HA 0.646 4.962 4.320 -0.006 0.000 0.306 98 A C -0.640 176.809 177.584 -0.224 0.000 1.050 98 A CA -0.657 51.237 52.037 -0.238 0.000 0.724 98 A CB 0.802 19.663 19.000 -0.233 0.000 1.248 98 A HN 0.474 nan 8.150 nan 0.000 0.424 99 I N 1.888 122.309 120.570 -0.248 0.000 2.377 99 I HA 0.706 4.872 4.170 -0.006 0.000 0.293 99 I C 0.782 176.721 176.117 -0.296 0.000 0.987 99 I CA 0.141 61.292 61.300 -0.249 0.000 1.185 99 I CB 2.124 39.981 38.000 -0.238 0.000 1.341 99 I HN 0.902 nan 8.210 nan 0.000 0.455 100 G N 4.215 112.816 108.800 -0.332 0.000 2.428 100 G HA2 0.411 4.368 3.960 -0.006 0.000 0.305 100 G HA3 0.411 4.368 3.960 -0.006 0.000 0.305 100 G C -2.153 172.487 174.900 -0.434 0.000 1.260 100 G CA -0.468 44.343 45.100 -0.481 0.000 0.853 100 G HN 0.226 nan 8.290 nan 0.000 0.480 101 Y N 0.582 120.871 120.300 -0.018 0.000 2.328 101 Y HA 0.539 5.086 4.550 -0.006 0.000 0.336 101 Y C 0.675 176.594 175.900 0.031 0.000 0.960 101 Y CA -1.111 56.989 58.100 0.000 0.000 1.134 101 Y CB 1.705 40.159 38.460 -0.009 0.000 1.166 101 Y HN 0.493 nan 8.280 nan 0.000 0.464 102 V N 0.608 120.655 119.914 0.223 0.000 2.644 102 V HA 0.407 4.524 4.120 -0.006 0.000 0.295 102 V C 0.240 176.471 176.094 0.228 0.000 1.053 102 V CA -1.110 61.316 62.300 0.210 0.000 0.987 102 V CB 1.566 33.557 31.823 0.281 0.000 1.006 102 V HN 0.835 nan 8.190 nan 0.000 0.472 103 N N 2.494 121.256 118.700 0.103 0.000 2.895 103 N HA 0.198 4.935 4.740 -0.006 0.000 0.277 103 N C -1.210 174.246 175.510 -0.090 0.000 1.185 103 N CA -0.070 53.000 53.050 0.033 0.000 1.106 103 N CB -0.428 38.061 38.487 0.004 0.000 1.422 103 N HN 0.649 nan 8.380 nan 0.000 0.521 104 F N 0.537 120.501 119.950 0.023 0.000 2.426 104 F HA 0.293 4.816 4.527 -0.006 0.000 0.348 104 F C 1.219 177.003 175.800 -0.026 0.000 1.124 104 F CA -0.756 57.240 58.000 -0.007 0.000 1.008 104 F CB 1.471 40.453 39.000 -0.031 0.000 1.139 104 F HN 0.116 nan 8.300 nan 0.000 0.452 105 T N 0.712 115.334 114.554 0.113 0.000 2.849 105 T HA 0.248 4.594 4.350 -0.006 0.000 0.284 105 T C -1.980 172.731 174.700 0.018 0.000 1.004 105 T CA -1.766 60.364 62.100 0.050 0.000 1.021 105 T CB 1.340 70.219 68.868 0.018 0.000 1.013 105 T HN 0.252 nan 8.240 nan 0.000 0.527 106 P HA -0.144 nan 4.420 nan 0.000 0.216 106 P C 1.508 178.731 177.300 -0.128 0.000 1.150 106 P CA 1.306 64.337 63.100 -0.115 0.000 0.843 106 P CB -0.025 31.582 31.700 -0.155 0.000 0.787 107 K N 0.484 120.838 120.400 -0.078 0.000 2.211 107 K HA -0.120 4.196 4.320 -0.006 0.000 0.203 107 K C 1.401 177.990 176.600 -0.018 0.000 1.050 107 K CA 1.370 57.625 56.287 -0.053 0.000 0.945 107 K CB -0.581 31.902 32.500 -0.029 0.000 0.732 107 K HN 0.159 nan 8.250 nan 0.000 0.451 108 E N 0.894 121.101 120.200 0.010 0.000 2.516 108 E HA -0.000 4.346 4.350 -0.006 0.000 0.199 108 E C 0.983 177.566 176.600 -0.028 0.000 1.069 108 E CA 0.338 56.789 56.400 0.086 0.000 0.876 108 E CB 0.040 29.848 29.700 0.180 0.000 0.843 108 E HN 0.379 nan 8.360 nan 0.000 0.530 109 L N -0.522 120.541 121.223 -0.267 0.000 2.910 109 L HA 0.311 4.648 4.340 -0.006 0.000 0.252 109 L C 1.123 177.728 176.870 -0.442 0.000 1.195 109 L CA -0.041 54.295 54.840 -0.841 0.000 1.003 109 L CB 0.395 42.056 42.059 -0.663 0.000 1.328 109 L HN 0.183 nan 8.230 nan 0.000 0.540 110 G N 1.276 110.032 108.800 -0.072 0.000 2.168 110 G HA2 -0.307 3.650 3.960 -0.006 0.000 0.263 110 G HA3 -0.307 3.650 3.960 -0.006 0.000 0.263 110 G C 0.246 175.158 174.900 0.020 0.000 0.977 110 G CA 0.105 45.263 45.100 0.097 0.000 0.659 110 G HN 0.362 nan 8.290 nan 0.000 0.533 111 I N 0.918 121.414 120.570 -0.124 0.000 2.312 111 I HA 0.280 4.446 4.170 -0.006 0.000 0.291 111 I C 0.736 176.667 176.117 -0.310 0.000 1.031 111 I CA -0.657 60.450 61.300 -0.322 0.000 1.293 111 I CB 1.082 38.776 38.000 -0.511 0.000 1.403 111 I HN -0.040 nan 8.210 nan 0.000 0.484 112 N N 5.222 123.774 118.700 -0.247 0.000 2.227 112 N HA 0.098 4.834 4.740 -0.006 0.000 0.196 112 N C -0.110 175.366 175.510 -0.056 0.000 1.142 112 N CA 0.092 53.087 53.050 -0.092 0.000 0.887 112 N CB 0.407 38.914 38.487 0.033 0.000 1.022 112 N HN 0.465 nan 8.380 nan 0.000 0.500 113 F N 0.471 120.427 119.950 0.009 0.000 2.371 113 F HA 0.579 5.103 4.527 -0.004 0.000 0.329 113 F C 0.900 176.699 175.800 -0.001 0.000 1.107 113 F CA -1.241 56.761 58.000 0.004 0.000 1.137 113 F CB 0.312 39.313 39.000 0.003 0.000 1.214 113 F HN -0.348 nan 8.300 nan 0.000 0.536 114 S N 2.048 117.852 115.700 0.173 0.000 2.549 114 S HA 0.187 4.654 4.470 -0.006 0.000 0.286 114 S C 1.129 175.812 174.600 0.139 0.000 1.314 114 S CA -0.369 57.882 58.200 0.085 0.000 1.062 114 S CB 0.312 63.556 63.200 0.073 0.000 0.865 114 S HN 0.681 nan 8.310 nan 0.000 0.498 115 I N 2.047 122.637 120.570 0.033 0.000 2.729 115 I HA 0.107 4.273 4.170 -0.006 0.000 0.256 115 I C 1.109 177.242 176.117 0.028 0.000 1.115 115 I CA 0.473 61.801 61.300 0.048 0.000 1.446 115 I CB 0.135 38.120 38.000 -0.026 0.000 1.176 115 I HN 0.392 nan 8.210 nan 0.000 0.446 116 R N 2.299 122.790 120.500 -0.015 0.000 2.500 116 R HA 0.122 4.458 4.340 -0.006 0.000 0.277 116 R C -0.503 175.789 176.300 -0.012 0.000 1.026 116 R CA -0.638 55.443 56.100 -0.031 0.000 1.058 116 R CB 0.475 30.731 30.300 -0.074 0.000 1.078 116 R HN 0.208 nan 8.270 nan 0.000 0.509 117 D N 1.695 122.087 120.400 -0.014 0.000 2.525 117 D HA -0.081 4.556 4.640 -0.006 0.000 0.235 117 D C 0.893 177.187 176.300 -0.010 0.000 1.137 117 D CA -0.017 53.980 54.000 -0.007 0.000 0.868 117 D CB 1.036 41.830 40.800 -0.009 0.000 1.180 117 D HN 0.099 nan 8.370 nan 0.000 0.465 118 V N 2.670 122.583 119.914 -0.002 0.000 2.332 118 V HA -0.281 3.836 4.120 -0.006 0.000 0.248 118 V C 2.595 178.684 176.094 -0.008 0.000 1.055 118 V CA 2.393 64.691 62.300 -0.003 0.000 1.038 118 V CB -0.809 31.016 31.823 0.003 0.000 0.651 118 V HN 0.759 nan 8.190 nan 0.000 0.450 119 E N -0.071 120.124 120.200 -0.007 0.000 2.023 119 E HA -0.210 4.137 4.350 -0.006 0.000 0.196 119 E C 1.925 178.517 176.600 -0.012 0.000 1.003 119 E CA 1.810 58.205 56.400 -0.008 0.000 0.809 119 E CB -0.077 29.619 29.700 -0.007 0.000 0.755 119 E HN 0.594 nan 8.360 nan 0.000 0.449 120 L N -0.521 120.692 121.223 -0.017 0.000 2.638 120 L HA 0.186 4.522 4.340 -0.006 0.000 0.232 120 L C 0.319 177.170 176.870 -0.031 0.000 1.099 120 L CA 0.227 55.055 54.840 -0.021 0.000 0.883 120 L CB 0.281 42.328 42.059 -0.020 0.000 1.136 120 L HN 0.176 nan 8.230 nan 0.000 0.492 121 D N 0.946 121.325 120.400 -0.035 0.000 2.699 121 D HA -0.245 4.392 4.640 -0.006 0.000 0.239 121 D C 1.201 177.455 176.300 -0.077 0.000 1.136 121 D CA 0.710 54.679 54.000 -0.052 0.000 0.668 121 D CB -0.132 40.640 40.800 -0.047 0.000 1.060 121 D HN 0.313 nan 8.370 nan 0.000 0.429 122 R N -0.160 120.297 120.500 -0.072 0.000 2.716 122 R HA 0.093 4.430 4.340 -0.006 0.000 0.186 122 R C -0.681 175.571 176.300 -0.080 0.000 0.830 122 R CA 0.154 56.203 56.100 -0.085 0.000 1.059 122 R CB 0.602 30.869 30.300 -0.055 0.000 1.531 122 R HN 0.161 nan 8.270 nan 0.000 0.633 123 D N 1.327 121.696 120.400 -0.051 0.000 2.175 123 D HA 0.387 5.023 4.640 -0.006 0.000 0.248 123 D C -0.272 176.013 176.300 -0.026 0.000 1.047 123 D CA -0.139 53.841 54.000 -0.034 0.000 0.883 123 D CB 2.200 42.989 40.800 -0.018 0.000 1.180 123 D HN 0.164 nan 8.370 nan 0.000 0.438 124 I N 1.140 121.701 120.570 -0.015 0.000 2.436 124 I HA 0.135 4.302 4.170 -0.006 0.000 0.289 124 I C 0.514 176.637 176.117 0.011 0.000 1.010 124 I CA -0.703 60.599 61.300 0.003 0.000 1.098 124 I CB 1.764 39.768 38.000 0.007 0.000 1.266 124 I HN 0.238 nan 8.210 nan 0.000 0.434 125 S N 2.698 118.407 115.700 0.015 0.000 2.652 125 S HA 0.253 4.720 4.470 -0.006 0.000 0.270 125 S C 0.494 175.102 174.600 0.014 0.000 1.243 125 S CA -0.688 57.519 58.200 0.010 0.000 0.999 125 S CB 1.566 64.769 63.200 0.005 0.000 0.973 125 S HN 0.550 nan 8.310 nan 0.000 0.544 126 D N 1.166 121.571 120.400 0.009 0.000 2.144 126 D HA -0.071 4.566 4.640 -0.006 0.000 0.199 126 D C 1.685 177.989 176.300 0.005 0.000 0.984 126 D CA 1.377 55.383 54.000 0.009 0.000 0.834 126 D CB -0.339 40.464 40.800 0.005 0.000 0.955 126 D HN 0.733 nan 8.370 nan 0.000 0.465 127 E N 0.013 120.211 120.200 -0.004 0.000 2.085 127 E HA -0.120 4.226 4.350 -0.006 0.000 0.194 127 E C 2.100 178.686 176.600 -0.022 0.000 0.994 127 E CA 1.341 57.730 56.400 -0.019 0.000 0.801 127 E CB -0.324 29.359 29.700 -0.028 0.000 0.743 127 E HN 0.165 nan 8.360 nan 0.000 0.453 128 T N 1.078 115.634 114.554 0.003 0.000 2.777 128 T HA -0.116 4.231 4.350 -0.006 0.000 0.266 128 T C 1.798 176.549 174.700 0.084 0.000 1.040 128 T CA 0.985 63.112 62.100 0.044 0.000 1.141 128 T CB -0.289 68.634 68.868 0.091 0.000 0.868 128 T HN 0.069 nan 8.240 nan 0.000 0.444 129 L N 1.689 122.948 121.223 0.061 0.000 2.042 129 L HA -0.118 4.218 4.340 -0.006 0.000 0.210 129 L C 1.859 178.761 176.870 0.053 0.000 1.076 129 L CA 1.920 56.797 54.840 0.062 0.000 0.749 129 L CB -0.657 41.427 42.059 0.041 0.000 0.893 129 L HN 0.086 nan 8.230 nan 0.000 0.432 130 D N -0.402 120.014 120.400 0.026 0.000 2.178 130 D HA -0.211 4.426 4.640 -0.006 0.000 0.202 130 D C 2.077 178.385 176.300 0.013 0.000 0.974 130 D CA 1.257 55.265 54.000 0.014 0.000 0.841 130 D CB 0.011 40.809 40.800 -0.004 0.000 0.953 130 D HN 0.458 nan 8.370 nan 0.000 0.478 131 K N 0.990 121.386 120.400 -0.007 0.000 2.057 131 K HA -0.110 4.207 4.320 -0.006 0.000 0.206 131 K C 2.117 178.778 176.600 0.101 0.000 1.050 131 K CA 0.976 57.231 56.287 -0.052 0.000 0.935 131 K CB 0.096 32.431 32.500 -0.275 0.000 0.715 131 K HN 0.075 nan 8.250 nan 0.000 0.439 132 V N -0.652 119.395 119.914 0.221 0.000 2.591 132 V HA -0.099 4.018 4.120 -0.006 0.000 0.249 132 V C 1.999 178.176 176.094 0.138 0.000 1.053 132 V CA 1.055 63.512 62.300 0.261 0.000 1.068 132 V CB -0.470 31.483 31.823 0.217 0.000 0.689 132 V HN 0.248 nan 8.190 nan 0.000 0.462 133 R N -0.544 120.012 120.500 0.092 0.000 2.080 133 R HA -0.142 4.195 4.340 -0.006 0.000 0.236 133 R C 2.650 178.985 176.300 0.059 0.000 1.137 133 R CA 2.114 58.251 56.100 0.061 0.000 0.943 133 R CB -0.506 29.818 30.300 0.039 0.000 0.846 133 R HN 0.488 nan 8.270 nan 0.000 0.431 134 Q N 0.508 120.340 119.800 0.053 0.000 2.135 134 Q HA -0.240 4.097 4.340 -0.006 0.000 0.204 134 Q C 2.016 178.058 176.000 0.070 0.000 0.981 134 Q CA 1.709 57.538 55.803 0.044 0.000 0.856 134 Q CB -0.032 28.721 28.738 0.025 0.000 0.902 134 Q HN 0.402 nan 8.270 nan 0.000 0.425 135 Q N 0.164 120.032 119.800 0.113 0.000 2.020 135 Q HA -0.086 4.250 4.340 -0.006 0.000 0.198 135 Q C 2.014 178.123 176.000 0.182 0.000 0.974 135 Q CA 1.674 57.575 55.803 0.164 0.000 0.829 135 Q CB -0.005 28.876 28.738 0.239 0.000 0.894 135 Q HN 0.528 nan 8.270 nan 0.000 0.433 136 I N -2.325 118.346 120.570 0.169 0.000 3.708 136 I HA 0.246 4.413 4.170 -0.006 0.000 0.302 136 I C 0.078 176.278 176.117 0.138 0.000 1.255 136 I CA -0.450 60.986 61.300 0.226 0.000 1.362 136 I CB 0.312 38.407 38.000 0.157 0.000 1.100 136 I HN -0.055 nan 8.210 nan 0.000 0.434 137 I N 4.570 125.182 120.570 0.069 0.000 2.517 137 I HA 0.054 4.220 4.170 -0.006 0.000 0.285 137 I C 0.382 176.493 176.117 -0.010 0.000 1.106 137 I CA 0.653 61.969 61.300 0.027 0.000 1.402 137 I CB -0.151 37.860 38.000 0.019 0.000 1.399 137 I HN 0.526 nan 8.210 nan 0.000 0.535 138 N N 2.580 121.262 118.700 -0.030 0.000 2.972 138 N HA -0.205 4.531 4.740 -0.006 0.000 0.225 138 N C 0.493 175.918 175.510 -0.141 0.000 0.883 138 N CA 0.933 53.942 53.050 -0.069 0.000 1.010 138 N CB -0.800 37.651 38.487 -0.061 0.000 1.052 138 N HN 0.705 nan 8.380 nan 0.000 0.598 139 Q N 1.545 121.240 119.800 -0.174 0.000 2.443 139 Q HA 0.414 4.751 4.340 -0.006 0.000 0.232 139 Q C -0.230 175.483 176.000 -0.478 0.000 1.026 139 Q CA 0.371 55.915 55.803 -0.432 0.000 0.924 139 Q CB 0.624 29.041 28.738 -0.535 0.000 1.256 139 Q HN 0.299 nan 8.270 nan 0.000 0.519 140 E N 1.528 121.296 120.200 -0.720 0.000 2.244 140 E HA 0.293 4.639 4.350 -0.006 0.000 0.260 140 E C -1.667 174.693 176.600 -0.400 0.000 0.884 140 E CA -0.510 55.645 56.400 -0.408 0.000 0.777 140 E CB 0.597 30.161 29.700 -0.226 0.000 1.197 140 E HN 0.596 nan 8.360 nan 0.000 0.416 141 Y N 1.981 122.302 120.300 0.035 0.000 2.328 141 Y HA 0.296 4.842 4.550 -0.006 0.000 0.336 141 Y C 0.172 176.162 175.900 0.150 0.000 0.960 141 Y CA -0.825 57.362 58.100 0.144 0.000 1.134 141 Y CB 2.167 40.657 38.460 0.050 0.000 1.166 141 Y HN 0.294 nan 8.280 nan 0.000 0.464 142 T N 3.466 118.140 114.554 0.200 0.000 2.832 142 T HA 0.164 4.511 4.350 -0.006 0.000 0.296 142 T C -0.064 174.571 174.700 -0.108 0.000 0.968 142 T CA -0.745 61.380 62.100 0.042 0.000 1.107 142 T CB 0.443 69.266 68.868 -0.075 0.000 0.916 142 T HN 0.321 nan 8.240 nan 0.000 0.517 143 K N 3.166 123.615 120.400 0.083 0.000 2.231 143 K HA 0.296 4.613 4.320 -0.006 0.000 0.275 143 K C 0.155 176.731 176.600 -0.040 0.000 1.105 143 K CA -0.510 55.715 56.287 -0.103 0.000 0.931 143 K CB -0.436 31.977 32.500 -0.146 0.000 1.296 143 K HN 0.378 nan 8.250 nan 0.000 0.446 144 F N 0.612 120.630 119.950 0.114 0.000 2.216 144 F HA -0.141 4.383 4.527 -0.006 0.000 0.300 144 F C 1.550 177.281 175.800 -0.114 0.000 1.085 144 F CA 0.603 58.631 58.000 0.047 0.000 1.326 144 F CB -0.719 38.364 39.000 0.139 0.000 1.027 144 F HN 0.490 nan 8.300 nan 0.000 0.497 145 S N -0.455 115.295 115.700 0.083 0.000 2.646 145 S HA 0.386 4.852 4.470 -0.006 0.000 0.273 145 S C -0.018 174.529 174.600 -0.088 0.000 1.168 145 S CA -0.936 57.222 58.200 -0.071 0.000 1.013 145 S CB 0.019 63.248 63.200 0.047 0.000 1.098 145 S HN -0.006 nan 8.310 nan 0.000 0.544 146 F N 0.231 120.247 119.950 0.111 0.000 2.586 146 F HA 0.330 4.854 4.527 -0.006 0.000 0.344 146 F C 0.676 176.538 175.800 0.104 0.000 1.188 146 F CA -0.136 57.945 58.000 0.135 0.000 1.359 146 F CB 0.222 39.307 39.000 0.141 0.000 1.129 146 F HN 0.433 nan 8.300 nan 0.000 0.609 147 I N 0.482 121.249 120.570 0.329 0.000 2.569 147 I HA 0.355 4.521 4.170 -0.006 0.000 0.296 147 I C -0.816 175.392 176.117 0.152 0.000 1.028 147 I CA -0.244 61.158 61.300 0.170 0.000 1.082 147 I CB 1.464 39.558 38.000 0.157 0.000 1.264 147 I HN 0.447 nan 8.210 nan 0.000 0.429 148 S N 6.721 122.479 115.700 0.097 0.000 2.509 148 S HA 0.543 5.009 4.470 -0.006 0.000 0.297 148 S C -0.746 173.899 174.600 0.076 0.000 1.118 148 S CA -0.472 57.786 58.200 0.096 0.000 1.074 148 S CB 1.582 64.840 63.200 0.096 0.000 1.038 148 S HN 0.459 nan 8.310 nan 0.000 0.498 149 L N 3.529 124.791 121.223 0.066 0.000 2.313 149 L HA 0.538 4.875 4.340 -0.006 0.000 0.273 149 L C 0.479 177.386 176.870 0.062 0.000 1.028 149 L CA -0.056 54.808 54.840 0.040 0.000 0.871 149 L CB 0.303 42.351 42.059 -0.018 0.000 1.242 149 L HN 0.752 nan 8.230 nan 0.000 0.434 150 G N 4.523 113.383 108.800 0.099 0.000 2.343 150 G HA2 0.264 4.220 3.960 -0.006 0.000 0.254 150 G HA3 0.264 4.220 3.960 -0.006 0.000 0.254 150 G C 0.693 175.631 174.900 0.063 0.000 1.277 150 G CA -0.380 44.795 45.100 0.124 0.000 0.909 150 G HN 0.738 nan 8.290 nan 0.000 0.502 151 L N 1.664 122.920 121.223 0.056 0.000 2.446 151 L HA 0.163 4.499 4.340 -0.006 0.000 0.219 151 L C 1.016 177.898 176.870 0.019 0.000 1.116 151 L CA 0.175 55.023 54.840 0.013 0.000 0.844 151 L CB -0.429 41.673 42.059 0.072 0.000 0.970 151 L HN 0.733 nan 8.230 nan 0.000 0.457 152 N N -3.306 115.441 118.700 0.078 0.000 3.278 152 N HA 0.103 4.839 4.740 -0.006 0.000 0.307 152 N C -0.105 175.551 175.510 0.243 0.000 1.551 152 N CA -0.665 52.456 53.050 0.117 0.000 0.794 152 N CB 0.119 38.659 38.487 0.087 0.000 1.770 152 N HN -0.327 nan 8.380 nan 0.000 0.612 153 D N -0.806 119.712 120.400 0.197 0.000 2.312 153 D HA 0.009 4.646 4.640 -0.006 0.000 0.211 153 D C 0.513 176.845 176.300 0.053 0.000 0.964 153 D CA 0.609 54.695 54.000 0.144 0.000 0.877 153 D CB -0.284 40.558 40.800 0.070 0.000 0.924 153 D HN 0.406 nan 8.370 nan 0.000 0.515 154 N N -0.124 118.613 118.700 0.061 0.000 2.453 154 N HA -0.050 4.687 4.740 -0.006 0.000 0.183 154 N C 1.310 176.845 175.510 0.042 0.000 1.041 154 N CA 0.335 53.408 53.050 0.037 0.000 0.900 154 N CB -0.017 38.488 38.487 0.031 0.000 0.961 154 N HN -0.012 nan 8.380 nan 0.000 0.443 155 S N 0.437 116.182 115.700 0.075 0.000 2.522 155 S HA 0.141 4.608 4.470 -0.006 0.000 0.227 155 S C 0.887 175.496 174.600 0.015 0.000 0.986 155 S CA -0.025 58.223 58.200 0.080 0.000 0.929 155 S CB 0.168 63.467 63.200 0.165 0.000 0.769 155 S HN 0.255 nan 8.310 nan 0.000 0.529 156 I N 3.300 123.830 120.570 -0.067 0.000 2.505 156 I HA 0.059 4.225 4.170 -0.006 0.000 0.287 156 I C 0.319 176.405 176.117 -0.051 0.000 1.104 156 I CA -0.332 60.862 61.300 -0.177 0.000 1.387 156 I CB 0.200 37.980 38.000 -0.367 0.000 1.404 156 I HN 0.014 nan 8.210 nan 0.000 0.528 157 N N 6.486 125.182 118.700 -0.007 0.000 2.415 157 N HA -0.006 4.731 4.740 -0.006 0.000 0.246 157 N C 1.135 176.724 175.510 0.132 0.000 1.078 157 N CA -0.211 52.868 53.050 0.049 0.000 0.942 157 N CB 0.774 39.285 38.487 0.040 0.000 1.140 157 N HN 0.627 nan 8.380 nan 0.000 0.501 158 E N 1.322 121.609 120.200 0.144 0.000 2.265 158 E HA -0.186 4.161 4.350 -0.006 0.000 0.196 158 E C 0.935 177.560 176.600 0.042 0.000 0.996 158 E CA 1.236 57.753 56.400 0.195 0.000 0.832 158 E CB -0.063 29.719 29.700 0.136 0.000 0.756 158 E HN 0.544 nan 8.360 nan 0.000 0.491 159 S N 0.318 116.035 115.700 0.029 0.000 2.522 159 S HA 0.053 4.520 4.470 -0.006 0.000 0.227 159 S C 0.794 175.389 174.600 -0.008 0.000 0.986 159 S CA -0.124 58.070 58.200 -0.011 0.000 0.929 159 S CB 0.113 63.310 63.200 -0.005 0.000 0.769 159 S HN 0.093 nan 8.310 nan 0.000 0.529 160 V N 4.537 124.474 119.914 0.038 0.000 2.348 160 V HA 0.333 4.450 4.120 -0.006 0.000 0.270 160 V C -1.627 174.513 176.094 0.077 0.000 1.037 160 V CA -1.691 60.636 62.300 0.046 0.000 0.872 160 V CB 1.210 33.067 31.823 0.058 0.000 1.002 160 V HN 0.255 nan 8.190 nan 0.000 0.464 161 P HA 0.096 nan 4.420 nan 0.000 0.253 161 P C -0.040 177.309 177.300 0.082 0.000 1.281 161 P CA 0.411 63.472 63.100 -0.064 0.000 0.792 161 P CB 0.665 32.306 31.700 -0.097 0.000 1.193 162 V N 0.685 120.682 119.914 0.139 0.000 2.789 162 V HA 0.427 4.544 4.120 -0.006 0.000 0.311 162 V C -0.593 175.553 176.094 0.086 0.000 1.073 162 V CA -1.034 61.326 62.300 0.101 0.000 0.921 162 V CB 2.688 34.524 31.823 0.022 0.000 1.009 162 V HN -0.191 nan 8.190 nan 0.000 0.426 163 I N 5.393 125.977 120.570 0.023 0.000 2.436 163 I HA 0.501 4.668 4.170 -0.006 0.000 0.289 163 I C -0.807 175.315 176.117 0.009 0.000 1.010 163 I CA -0.820 60.430 61.300 -0.083 0.000 1.098 163 I CB 2.144 39.966 38.000 -0.296 0.000 1.266 163 I HN 0.234 nan 8.210 nan 0.000 0.434 164 V N 6.378 126.337 119.914 0.076 0.000 2.313 164 V HA 0.344 4.461 4.120 -0.006 0.000 0.278 164 V C -0.043 176.164 176.094 0.189 0.000 1.017 164 V CA -0.695 61.668 62.300 0.105 0.000 0.823 164 V CB 1.144 33.023 31.823 0.093 0.000 1.010 164 V HN 0.617 nan 8.190 nan 0.000 0.443 165 K N 3.050 123.540 120.400 0.150 0.000 2.206 165 K HA 0.751 5.067 4.320 -0.006 0.000 0.264 165 K C -0.382 176.220 176.600 0.004 0.000 0.967 165 K CA -0.137 56.220 56.287 0.116 0.000 0.844 165 K CB 1.863 34.442 32.500 0.131 0.000 1.099 165 K HN 0.754 nan 8.250 nan 0.000 0.441 166 T N 1.880 116.401 114.554 -0.054 0.000 2.648 166 T HA 0.413 4.760 4.350 -0.006 0.000 0.304 166 T C -1.865 172.757 174.700 -0.130 0.000 1.312 166 T CA -0.811 61.240 62.100 -0.080 0.000 1.023 166 T CB 1.146 69.976 68.868 -0.063 0.000 1.612 166 T HN 0.665 nan 8.240 nan 0.000 0.487 167 R N 1.194 121.607 120.500 -0.144 0.000 2.621 167 R HA 0.704 5.041 4.340 -0.006 0.000 0.284 167 R C -1.821 174.348 176.300 -0.218 0.000 0.998 167 R CA -0.574 55.423 56.100 -0.172 0.000 0.895 167 R CB 1.866 32.078 30.300 -0.147 0.000 1.195 167 R HN 0.479 nan 8.270 nan 0.000 0.450 168 V N 5.367 125.136 119.914 -0.242 0.000 2.370 168 V HA 0.382 4.498 4.120 -0.006 0.000 0.279 168 V C -2.132 173.828 176.094 -0.224 0.000 1.029 168 V CA -2.041 60.070 62.300 -0.316 0.000 0.870 168 V CB 1.299 32.937 31.823 -0.310 0.000 0.984 168 V HN 0.751 nan 8.190 nan 0.000 0.451 169 P HA 0.159 nan 4.420 nan 0.000 0.274 169 P C 0.217 177.604 177.300 0.145 0.000 1.237 169 P CA -0.098 62.997 63.100 -0.008 0.000 0.793 169 P CB 0.400 32.151 31.700 0.086 0.000 0.977 170 T N 0.174 114.787 114.554 0.100 0.000 2.855 170 T HA 0.218 4.564 4.350 -0.006 0.000 0.322 170 T C 0.897 175.703 174.700 0.177 0.000 1.088 170 T CA 1.676 63.832 62.100 0.094 0.000 1.104 170 T CB -0.822 68.067 68.868 0.035 0.000 0.996 170 T HN 0.918 nan 8.240 nan 0.000 0.549 171 T N 0.069 114.688 114.554 0.107 0.000 5.983 171 T HA -0.180 4.166 4.350 -0.006 0.000 0.274 171 T C 0.042 174.707 174.700 -0.059 0.000 2.195 171 T CA 0.796 62.906 62.100 0.017 0.000 3.709 171 T CB -2.757 66.073 68.868 -0.064 0.000 0.873 171 T HN 0.521 nan 8.240 nan 0.000 1.045 172 F N 2.688 122.685 119.950 0.078 0.000 2.375 172 F HA 0.603 5.127 4.527 -0.006 0.000 0.333 172 F C 0.934 176.846 175.800 0.187 0.000 1.104 172 F CA -0.476 57.605 58.000 0.135 0.000 1.149 172 F CB 0.642 39.709 39.000 0.113 0.000 1.190 172 F HN 0.074 nan 8.300 nan 0.000 0.533 173 D N 1.562 122.181 120.400 0.365 0.000 2.341 173 D HA 0.280 4.917 4.640 -0.006 0.000 0.245 173 D C -0.820 175.708 176.300 0.380 0.000 1.106 173 D CA 0.518 54.709 54.000 0.319 0.000 0.905 173 D CB 0.889 41.820 40.800 0.218 0.000 1.202 173 D HN 0.419 nan 8.370 nan 0.000 0.426 174 Y N -1.969 118.319 120.300 -0.021 0.000 2.677 174 Y HA 0.625 5.172 4.550 -0.006 0.000 0.334 174 Y C -0.780 174.843 175.900 -0.461 0.000 1.196 174 Y CA -1.384 56.642 58.100 -0.124 0.000 1.059 174 Y CB 0.827 39.245 38.460 -0.070 0.000 1.315 174 Y HN 0.397 nan 8.280 nan 0.000 0.455 175 G N 0.347 108.704 108.800 -0.739 0.000 2.569 175 G HA2 0.649 4.606 3.960 -0.006 0.000 0.300 175 G HA3 0.649 4.606 3.960 -0.006 0.000 0.300 175 G C -2.179 172.362 174.900 -0.598 0.000 1.269 175 G CA -1.271 42.824 45.100 -1.674 0.000 0.959 175 G HN 0.754 nan 8.290 nan 0.000 0.478 176 V N 0.693 120.369 119.914 -0.396 0.000 2.531 176 V HA 0.495 4.612 4.120 -0.006 0.000 0.301 176 V C -0.455 175.755 176.094 0.194 0.000 1.034 176 V CA -0.519 61.809 62.300 0.046 0.000 0.865 176 V CB 1.428 33.262 31.823 0.018 0.000 0.995 176 V HN 0.571 nan 8.190 nan 0.000 0.424 177 L N 4.012 125.348 121.223 0.188 0.000 2.313 177 L HA 0.566 4.902 4.340 -0.006 0.000 0.283 177 L C -0.232 176.690 176.870 0.087 0.000 1.013 177 L CA -0.435 54.502 54.840 0.160 0.000 0.816 177 L CB 1.737 43.919 42.059 0.207 0.000 1.236 177 L HN 0.562 nan 8.230 nan 0.000 0.419 178 N N 1.871 120.583 118.700 0.020 0.000 2.609 178 N HA 0.188 4.925 4.740 -0.006 0.000 0.234 178 N C -1.073 174.446 175.510 0.015 0.000 1.001 178 N CA -0.275 52.777 53.050 0.004 0.000 0.926 178 N CB 0.584 39.039 38.487 -0.052 0.000 1.130 178 N HN 0.477 nan 8.380 nan 0.000 0.510 179 D N 0.814 121.236 120.400 0.036 0.000 2.385 179 D HA 0.230 4.867 4.640 -0.006 0.000 0.254 179 D C -0.403 175.913 176.300 0.026 0.000 1.053 179 D CA -0.553 53.471 54.000 0.040 0.000 0.992 179 D CB 0.981 41.814 40.800 0.055 0.000 1.145 179 D HN 0.432 nan 8.370 nan 0.000 0.523 180 K N 1.348 121.763 120.400 0.025 0.000 2.437 180 K HA 0.007 4.323 4.320 -0.006 0.000 0.277 180 K C 0.439 177.049 176.600 0.017 0.000 1.073 180 K CA 0.225 56.522 56.287 0.017 0.000 1.105 180 K CB 0.667 33.178 32.500 0.018 0.000 0.881 180 K HN 0.550 nan 8.250 nan 0.000 0.475 181 E N -0.591 119.615 120.200 0.011 0.000 4.562 181 E HA -0.265 4.081 4.350 -0.006 0.000 0.293 181 E C -0.334 176.275 176.600 0.015 0.000 0.724 181 E CA 1.986 58.392 56.400 0.011 0.000 1.636 181 E CB -0.749 28.959 29.700 0.014 0.000 1.797 181 E HN 0.853 nan 8.360 nan 0.000 0.420 182 T N 0.096 114.664 114.554 0.024 0.000 2.859 182 T HA 0.611 4.958 4.350 -0.006 0.000 0.281 182 T C -0.638 174.085 174.700 0.038 0.000 1.005 182 T CA -0.383 61.738 62.100 0.035 0.000 1.025 182 T CB 1.656 70.552 68.868 0.048 0.000 0.977 182 T HN 0.033 nan 8.240 nan 0.000 0.458 183 V N 4.620 124.561 119.914 0.045 0.000 2.577 183 V HA 0.744 4.860 4.120 -0.006 0.000 0.303 183 V C -0.189 175.967 176.094 0.104 0.000 1.042 183 V CA -0.819 61.523 62.300 0.071 0.000 0.872 183 V CB 1.563 33.415 31.823 0.048 0.000 0.998 183 V HN 1.153 nan 8.190 nan 0.000 0.423 184 S N 4.676 120.456 115.700 0.133 0.000 2.588 184 S HA 0.836 5.302 4.470 -0.006 0.000 0.275 184 S C -1.046 173.657 174.600 0.171 0.000 1.130 184 S CA -0.956 57.327 58.200 0.138 0.000 0.855 184 S CB 1.813 65.084 63.200 0.117 0.000 1.116 184 S HN 0.469 nan 8.310 nan 0.000 0.472 185 L N 1.244 122.559 121.223 0.153 0.000 2.360 185 L HA 0.639 4.976 4.340 -0.006 0.000 0.271 185 L C -0.823 176.121 176.870 0.124 0.000 1.057 185 L CA -1.036 53.901 54.840 0.163 0.000 0.803 185 L CB 1.206 43.358 42.059 0.155 0.000 1.207 185 L HN 0.628 nan 8.230 nan 0.000 0.445 186 L N 2.618 123.902 121.223 0.102 0.000 2.341 186 L HA 0.636 4.973 4.340 -0.006 0.000 0.278 186 L C -0.878 176.077 176.870 0.142 0.000 1.005 186 L CA -0.021 54.889 54.840 0.116 0.000 0.818 186 L CB 1.628 43.752 42.059 0.110 0.000 1.259 186 L HN 0.389 nan 8.230 nan 0.000 0.418 187 L N 3.240 124.596 121.223 0.221 0.000 2.279 187 L HA 0.588 4.925 4.340 -0.006 0.000 0.262 187 L C 0.237 177.417 176.870 0.517 0.000 1.019 187 L CA -1.002 54.032 54.840 0.323 0.000 0.823 187 L CB 1.213 43.380 42.059 0.179 0.000 1.358 187 L HN 0.538 nan 8.230 nan 0.000 0.432 188 N N 0.634 119.702 118.700 0.613 0.000 2.273 188 N HA 0.004 4.740 4.740 -0.006 0.000 0.227 188 N C -0.462 175.276 175.510 0.381 0.000 1.292 188 N CA 0.092 53.453 53.050 0.517 0.000 0.875 188 N CB 0.338 39.022 38.487 0.328 0.000 1.105 188 N HN 0.545 nan 8.380 nan 0.000 0.434 189 Q N -0.390 119.455 119.800 0.075 0.000 2.395 189 Q HA 0.246 4.582 4.340 -0.006 0.000 0.271 189 Q C 0.868 176.812 176.000 -0.092 0.000 1.026 189 Q CA 0.574 56.297 55.803 -0.133 0.000 0.900 189 Q CB 0.453 28.959 28.738 -0.386 0.000 1.266 189 Q HN 0.900 nan 8.270 nan 0.000 0.430 190 G N 1.436 110.231 108.800 -0.008 0.000 2.159 190 G HA2 -0.243 3.714 3.960 -0.006 0.000 0.227 190 G HA3 -0.243 3.714 3.960 -0.006 0.000 0.227 190 G C -0.346 174.570 174.900 0.027 0.000 0.986 190 G CA -0.589 44.540 45.100 0.049 0.000 0.651 190 G HN 0.460 nan 8.290 nan 0.000 0.523 191 F N 1.803 121.838 119.950 0.141 0.000 2.410 191 F HA 0.604 5.127 4.527 -0.006 0.000 0.334 191 F C 1.124 177.027 175.800 0.172 0.000 1.134 191 F CA 0.333 58.417 58.000 0.141 0.000 1.227 191 F CB 1.369 40.443 39.000 0.124 0.000 1.194 191 F HN 0.041 nan 8.300 nan 0.000 0.571 192 S N 2.066 117.981 115.700 0.358 0.000 2.568 192 S HA 0.608 5.075 4.470 -0.006 0.000 0.302 192 S C -1.101 173.625 174.600 0.211 0.000 1.082 192 S CA -0.560 57.808 58.200 0.280 0.000 1.009 192 S CB 2.004 65.304 63.200 0.167 0.000 1.069 192 S HN 0.402 nan 8.310 nan 0.000 0.500 193 I N 1.851 122.473 120.570 0.087 0.000 2.392 193 I HA 0.494 4.661 4.170 -0.006 0.000 0.295 193 I C -1.226 174.861 176.117 -0.050 0.000 0.985 193 I CA -0.720 60.531 61.300 -0.082 0.000 1.221 193 I CB 0.765 38.514 38.000 -0.417 0.000 1.366 193 I HN 0.563 nan 8.210 nan 0.000 0.467 194 I N 9.528 130.073 120.570 -0.042 0.000 2.371 194 I HA 0.341 4.508 4.170 -0.006 0.000 0.282 194 I C -2.289 173.809 176.117 -0.032 0.000 1.031 194 I CA -1.861 59.415 61.300 -0.040 0.000 1.180 194 I CB 1.036 39.008 38.000 -0.047 0.000 1.336 194 I HN 0.383 nan 8.210 nan 0.000 0.467 195 P HA 0.102 nan 4.420 nan 0.000 0.267 195 P C -0.056 177.240 177.300 -0.007 0.000 1.209 195 P CA 0.263 63.357 63.100 -0.010 0.000 0.763 195 P CB 0.876 32.589 31.700 0.022 0.000 0.816 196 E N 0.710 120.902 120.200 -0.013 0.000 2.364 196 E HA 0.071 4.418 4.350 -0.006 0.000 0.203 196 E C 0.203 176.799 176.600 -0.007 0.000 0.888 196 E CA 0.295 56.687 56.400 -0.013 0.000 0.989 196 E CB 0.465 30.154 29.700 -0.019 0.000 0.985 196 E HN 0.513 nan 8.360 nan 0.000 0.499 197 S N -0.362 115.336 115.700 -0.003 0.000 2.556 197 S HA 0.805 5.272 4.470 -0.006 0.000 0.271 197 S C -1.116 173.489 174.600 0.008 0.000 1.135 197 S CA -0.812 57.390 58.200 0.003 0.000 0.858 197 S CB 2.262 65.462 63.200 0.000 0.000 1.114 197 S HN 0.068 nan 8.310 nan 0.000 0.468 198 A N 1.883 124.711 122.820 0.014 0.000 2.381 198 A HA 0.816 5.132 4.320 -0.006 0.000 0.299 198 A C -0.476 177.122 177.584 0.024 0.000 1.049 198 A CA -0.898 51.151 52.037 0.021 0.000 0.715 198 A CB 0.596 19.613 19.000 0.027 0.000 1.222 198 A HN 1.577 nan 8.150 nan 0.000 0.428 199 I N -0.797 119.789 120.570 0.027 0.000 3.002 199 I HA 0.732 4.899 4.170 -0.006 0.000 0.310 199 I C -0.975 175.166 176.117 0.040 0.000 1.087 199 I CA -1.320 59.997 61.300 0.029 0.000 1.017 199 I CB 1.989 40.003 38.000 0.023 0.000 1.226 199 I HN 0.459 nan 8.210 nan 0.000 0.443 200 I N 2.508 123.102 120.570 0.039 0.000 2.342 200 I HA 0.338 4.505 4.170 -0.006 0.000 0.291 200 I C 0.294 176.442 176.117 0.052 0.000 1.010 200 I CA 0.060 61.390 61.300 0.050 0.000 1.308 200 I CB 1.594 39.618 38.000 0.040 0.000 1.400 200 I HN 0.689 nan 8.210 nan 0.000 0.488 201 T N 3.813 118.413 114.554 0.076 0.000 2.926 201 T HA 0.580 4.927 4.350 -0.006 0.000 0.289 201 T C -0.637 174.133 174.700 0.117 0.000 1.054 201 T CA -0.364 61.780 62.100 0.073 0.000 1.015 201 T CB 1.531 70.428 68.868 0.047 0.000 1.167 201 T HN 0.558 nan 8.240 nan 0.000 0.526 202 T N 2.969 117.581 114.554 0.097 0.000 2.890 202 T HA 0.589 4.935 4.350 -0.006 0.000 0.295 202 T C -0.783 173.982 174.700 0.109 0.000 0.993 202 T CA -0.380 61.788 62.100 0.115 0.000 0.979 202 T CB 0.278 69.184 68.868 0.063 0.000 0.967 202 T HN 0.491 nan 8.240 nan 0.000 0.441 203 I N 2.933 123.610 120.570 0.180 0.000 2.439 203 I HA 0.387 4.554 4.170 -0.006 0.000 0.285 203 I C 0.088 176.291 176.117 0.143 0.000 1.021 203 I CA -1.024 60.350 61.300 0.124 0.000 1.091 203 I CB 1.722 39.744 38.000 0.036 0.000 1.242 203 I HN 0.543 nan 8.210 nan 0.000 0.439 204 K N 4.430 124.876 120.400 0.076 0.000 3.035 204 K HA -0.223 4.094 4.320 -0.006 0.000 0.262 204 K C 0.839 177.470 176.600 0.052 0.000 1.024 204 K CA 0.954 57.277 56.287 0.059 0.000 0.748 204 K CB -1.331 31.206 32.500 0.061 0.000 1.247 204 K HN 1.185 nan 8.250 nan 0.000 0.482 205 G N -0.958 107.871 108.800 0.049 0.000 2.179 205 G HA2 -0.393 3.564 3.960 -0.006 0.000 0.260 205 G HA3 -0.393 3.564 3.960 -0.006 0.000 0.260 205 G C 0.037 174.946 174.900 0.014 0.000 0.977 205 G CA 0.669 45.785 45.100 0.028 0.000 0.641 205 G HN 0.356 nan 8.290 nan 0.000 0.533 206 K N 0.816 121.232 120.400 0.027 0.000 2.206 206 K HA 0.459 4.776 4.320 -0.006 0.000 0.264 206 K C -0.875 175.689 176.600 -0.061 0.000 0.967 206 K CA -0.839 55.411 56.287 -0.061 0.000 0.844 206 K CB 0.718 33.148 32.500 -0.117 0.000 1.099 206 K HN 0.056 nan 8.250 nan 0.000 0.441 207 D N 2.274 122.600 120.400 -0.124 0.000 2.345 207 D HA 0.192 4.829 4.640 -0.006 0.000 0.247 207 D C -0.777 175.397 176.300 -0.210 0.000 1.108 207 D CA 0.530 54.493 54.000 -0.060 0.000 0.894 207 D CB 0.496 41.272 40.800 -0.041 0.000 1.203 207 D HN 0.305 nan 8.370 nan 0.000 0.430 208 Y N -0.230 120.057 120.300 -0.021 0.000 2.609 208 Y HA 0.466 5.013 4.550 -0.006 0.000 0.342 208 Y C 0.033 175.921 175.900 -0.019 0.000 1.058 208 Y CA -1.171 56.912 58.100 -0.029 0.000 1.055 208 Y CB 1.397 39.826 38.460 -0.051 0.000 1.292 208 Y HN 0.102 nan 8.280 nan 0.000 0.476 209 I N 3.208 123.871 120.570 0.154 0.000 2.291 209 I HA 0.122 4.288 4.170 -0.006 0.000 0.290 209 I C -0.879 175.283 176.117 0.076 0.000 1.050 209 I CA -0.476 60.878 61.300 0.089 0.000 1.245 209 I CB 0.669 38.703 38.000 0.056 0.000 1.405 209 I HN 0.249 nan 8.210 nan 0.000 0.478 210 L N 9.218 130.475 121.223 0.056 0.000 2.385 210 L HA 0.356 4.692 4.340 -0.006 0.000 0.281 210 L C -0.353 176.533 176.870 0.026 0.000 1.106 210 L CA 0.455 55.311 54.840 0.027 0.000 0.856 210 L CB 0.030 42.101 42.059 0.020 0.000 1.186 210 L HN 0.374 nan 8.230 nan 0.000 0.453 211 I N 4.671 125.255 120.570 0.022 0.000 2.339 211 I HA 0.263 4.429 4.170 -0.006 0.000 0.290 211 I C -0.110 176.016 176.117 0.014 0.000 0.994 211 I CA -0.549 60.758 61.300 0.010 0.000 1.191 211 I CB 1.415 39.408 38.000 -0.011 0.000 1.343 211 I HN 0.555 nan 8.210 nan 0.000 0.458 212 E N 4.204 124.408 120.200 0.006 0.000 2.130 212 E HA 0.584 4.930 4.350 -0.006 0.000 0.284 212 E C -0.152 176.438 176.600 -0.017 0.000 1.018 212 E CA -0.134 56.265 56.400 -0.002 0.000 0.817 212 E CB 1.428 31.125 29.700 -0.005 0.000 1.078 212 E HN 0.724 nan 8.360 nan 0.000 0.396 213 G N 1.481 110.265 108.800 -0.026 0.000 2.574 213 G HA2 0.473 4.429 3.960 -0.006 0.000 0.299 213 G HA3 0.473 4.429 3.960 -0.006 0.000 0.299 213 G C -0.941 173.932 174.900 -0.045 0.000 1.298 213 G CA -0.662 44.414 45.100 -0.039 0.000 0.952 213 G HN 0.419 nan 8.290 nan 0.000 0.477 214 S N -0.070 115.604 115.700 -0.043 0.000 2.489 214 S HA 0.464 4.930 4.470 -0.006 0.000 0.291 214 S C -0.378 174.200 174.600 -0.037 0.000 1.151 214 S CA -0.538 57.635 58.200 -0.046 0.000 1.082 214 S CB 1.513 64.691 63.200 -0.035 0.000 1.019 214 S HN 0.430 nan 8.310 nan 0.000 0.492 215 L N 3.807 124.997 121.223 -0.056 0.000 2.331 215 L HA 0.477 4.813 4.340 -0.006 0.000 0.278 215 L C 0.511 177.396 176.870 0.026 0.000 1.106 215 L CA 0.565 55.389 54.840 -0.027 0.000 0.824 215 L CB 0.614 42.583 42.059 -0.150 0.000 1.142 215 L HN 0.889 nan 8.230 nan 0.000 0.443 216 S N 3.354 119.123 115.700 0.115 0.000 2.740 216 S HA 0.766 5.232 4.470 -0.006 0.000 0.300 216 S C -0.854 173.872 174.600 0.210 0.000 1.147 216 S CA -0.953 57.327 58.200 0.134 0.000 0.871 216 S CB 1.837 65.079 63.200 0.070 0.000 1.173 216 S HN 0.534 nan 8.310 nan 0.000 0.510 217 Q N 0.178 120.063 119.800 0.142 0.000 2.292 217 Q HA 0.474 4.810 4.340 -0.006 0.000 0.270 217 Q C -1.488 174.535 176.000 0.037 0.000 1.024 217 Q CA -0.254 55.598 55.803 0.082 0.000 0.768 217 Q CB 2.382 31.161 28.738 0.069 0.000 1.250 217 Q HN 0.737 nan 8.270 nan 0.000 0.447 218 E N 1.582 121.790 120.200 0.013 0.000 2.214 218 E HA 0.311 4.658 4.350 -0.006 0.000 0.274 218 E C -1.199 175.331 176.600 -0.117 0.000 0.977 218 E CA -0.857 55.523 56.400 -0.033 0.000 0.827 218 E CB 1.018 30.706 29.700 -0.021 0.000 1.130 218 E HN 0.366 nan 8.360 nan 0.000 0.394 219 L N 4.185 125.309 121.223 -0.166 0.000 2.530 219 L HA 0.186 4.523 4.340 -0.006 0.000 0.273 219 L C -1.075 175.511 176.870 -0.473 0.000 1.141 219 L CA 0.962 55.603 54.840 -0.333 0.000 0.905 219 L CB 0.064 41.968 42.059 -0.259 0.000 1.202 219 L HN 0.399 nan 8.230 nan 0.000 0.473 220 D N 3.665 123.681 120.400 -0.640 0.000 2.990 220 D HA 0.192 4.829 4.640 -0.006 0.000 0.227 220 D C -0.214 175.650 176.300 -0.727 0.000 1.249 220 D CA -0.331 53.296 54.000 -0.623 0.000 0.891 220 D CB 0.969 41.414 40.800 -0.592 0.000 1.647 220 D HN 0.305 nan 8.370 nan 0.000 0.530 221 F N 2.285 122.139 119.950 -0.159 0.000 2.695 221 F HA 0.210 4.733 4.527 -0.006 0.000 0.303 221 F C 0.697 176.521 175.800 0.041 0.000 1.091 221 F CA -0.247 57.745 58.000 -0.013 0.000 1.300 221 F CB -0.313 38.696 39.000 0.016 0.000 1.071 221 F HN 0.332 nan 8.300 nan 0.000 0.578 222 Y N 0.185 120.567 120.300 0.135 0.000 2.875 222 Y HA -0.507 4.040 4.550 -0.006 0.000 0.467 222 Y C 2.046 177.760 175.900 -0.310 0.000 1.183 222 Y CA 0.912 58.868 58.100 -0.239 0.000 2.568 222 Y CB -1.478 36.762 38.460 -0.367 0.000 1.216 222 Y HN 0.179 nan 8.280 nan 0.000 0.629 223 N N 0.912 119.524 118.700 -0.148 0.000 2.457 223 N HA -0.054 4.682 4.740 -0.006 0.000 0.180 223 N C 0.983 176.483 175.510 -0.017 0.000 1.050 223 N CA 1.854 54.825 53.050 -0.131 0.000 0.906 223 N CB -0.314 38.078 38.487 -0.159 0.000 0.968 223 N HN 0.644 nan 8.380 nan 0.000 0.445 224 K N 0.080 120.511 120.400 0.052 0.000 2.103 224 K HA 0.093 4.409 4.320 -0.006 0.000 0.204 224 K C 1.031 177.681 176.600 0.084 0.000 1.052 224 K CA 0.740 57.075 56.287 0.080 0.000 0.945 224 K CB -0.371 32.201 32.500 0.120 0.000 0.722 224 K HN 0.356 nan 8.250 nan 0.000 0.443 225 G N 0.676 109.556 108.800 0.133 0.000 2.645 225 G HA2 -0.260 3.697 3.960 -0.006 0.000 0.239 225 G HA3 -0.260 3.697 3.960 -0.006 0.000 0.239 225 G C -0.578 174.175 174.900 -0.244 0.000 1.331 225 G CA -0.134 44.990 45.100 0.039 0.000 0.890 225 G HN 0.268 nan 8.290 nan 0.000 0.572 226 S N -0.807 114.655 115.700 -0.398 0.000 2.653 226 S HA 0.498 4.964 4.470 -0.006 0.000 0.268 226 S C 0.761 175.263 174.600 -0.164 0.000 1.153 226 S CA 0.653 58.548 58.200 -0.509 0.000 1.036 226 S CB 0.989 63.381 63.200 -1.345 0.000 1.103 226 S HN 0.700 nan 8.310 nan 0.000 0.466 227 E N 3.226 123.398 120.200 -0.046 0.000 2.047 227 E HA -0.101 4.245 4.350 -0.006 0.000 0.191 227 E C 2.245 178.834 176.600 -0.020 0.000 0.987 227 E CA 1.211 57.639 56.400 0.046 0.000 0.799 227 E CB -0.220 29.523 29.700 0.072 0.000 0.752 227 E HN 0.735 nan 8.360 nan 0.000 0.449 228 A N 1.503 124.290 122.820 -0.054 0.000 1.917 228 A HA -0.218 4.099 4.320 -0.006 0.000 0.219 228 A C 1.906 179.398 177.584 -0.154 0.000 1.182 228 A CA 1.588 53.575 52.037 -0.084 0.000 0.633 228 A CB -1.145 17.836 19.000 -0.032 0.000 0.819 228 A HN 0.506 nan 8.150 nan 0.000 0.448 229 W N 0.429 121.548 121.300 -0.301 0.000 2.333 229 W HA -0.115 4.542 4.660 -0.006 0.000 0.316 229 W C 2.337 178.596 176.519 -0.433 0.000 1.215 229 W CA 2.417 59.597 57.345 -0.275 0.000 1.278 229 W CB -0.565 28.759 29.460 -0.226 0.000 1.154 229 W HN 0.272 nan 8.180 nan 0.000 0.486 230 G N -0.221 108.172 108.800 -0.679 0.000 2.402 230 G HA2 -0.217 3.740 3.960 -0.006 0.000 0.216 230 G HA3 -0.217 3.740 3.960 -0.006 0.000 0.216 230 G C 1.576 175.934 174.900 -0.903 0.000 1.162 230 G CA 1.391 45.594 45.100 -1.495 0.000 0.777 230 G HN 0.472 nan 8.290 nan 0.000 0.539 231 A N 0.791 123.167 122.820 -0.741 0.000 1.933 231 A HA -0.019 4.297 4.320 -0.006 0.000 0.218 231 A C 2.157 179.356 177.584 -0.641 0.000 1.175 231 A CA 1.943 53.448 52.037 -0.886 0.000 0.628 231 A CB -0.347 18.366 19.000 -0.478 0.000 0.814 231 A HN 0.461 nan 8.150 nan 0.000 0.444 232 E N -0.540 119.337 120.200 -0.538 0.000 2.107 232 E HA -0.097 4.250 4.350 -0.006 0.000 0.191 232 E C 1.502 177.775 176.600 -0.546 0.000 0.982 232 E CA 1.028 57.151 56.400 -0.462 0.000 0.809 232 E CB -0.050 29.403 29.700 -0.411 0.000 0.756 232 E HN 0.587 nan 8.360 nan 0.000 0.459 233 N N -0.784 117.462 118.700 -0.756 0.000 2.414 233 N HA 0.001 4.737 4.740 -0.006 0.000 0.177 233 N C 0.310 175.304 175.510 -0.860 0.000 1.062 233 N CA 0.606 53.142 53.050 -0.857 0.000 0.890 233 N CB 0.506 38.176 38.487 -1.362 0.000 1.070 233 N HN 0.156 nan 8.380 nan 0.000 0.454 234 Y N -0.040 119.989 120.300 -0.452 0.000 2.696 234 Y HA 0.342 4.888 4.550 -0.006 0.000 0.260 234 Y C 1.867 177.687 175.900 -0.133 0.000 1.165 234 Y CA -0.582 57.417 58.100 -0.168 0.000 1.189 234 Y CB 0.572 39.025 38.460 -0.013 0.000 1.180 234 Y HN -0.047 nan 8.280 nan 0.000 0.538 235 G N 0.641 109.269 108.800 -0.286 0.000 2.418 235 G HA2 -0.276 3.681 3.960 -0.006 0.000 0.217 235 G HA3 -0.276 3.681 3.960 -0.006 0.000 0.217 235 G C 1.185 176.097 174.900 0.021 0.000 1.158 235 G CA 1.488 46.430 45.100 -0.263 0.000 0.771 235 G HN 0.471 nan 8.290 nan 0.000 0.545 236 D N -1.335 119.064 120.400 -0.002 0.000 2.340 236 D HA 0.025 4.662 4.640 -0.006 0.000 0.217 236 D C 1.544 177.908 176.300 0.107 0.000 1.081 236 D CA -0.594 53.426 54.000 0.034 0.000 0.842 236 D CB -0.436 40.350 40.800 -0.022 0.000 0.934 236 D HN 0.297 nan 8.370 nan 0.000 0.511 237 Y N 1.585 121.925 120.300 0.067 0.000 2.053 237 Y HA -0.193 4.354 4.550 -0.006 0.000 0.277 237 Y C 1.929 177.899 175.900 0.116 0.000 1.159 237 Y CA 1.576 59.769 58.100 0.155 0.000 1.125 237 Y CB -0.509 38.183 38.460 0.386 0.000 0.969 237 Y HN -0.020 nan 8.280 nan 0.000 0.492 238 I N -0.045 120.500 120.570 -0.042 0.000 2.264 238 I HA -0.364 3.802 4.170 -0.006 0.000 0.248 238 I C 2.664 178.693 176.117 -0.146 0.000 1.111 238 I CA 1.822 62.997 61.300 -0.208 0.000 1.382 238 I CB -0.523 37.350 38.000 -0.211 0.000 1.060 238 I HN 0.416 nan 8.210 nan 0.000 0.418 239 S N 0.331 115.992 115.700 -0.065 0.000 2.419 239 S HA -0.205 4.262 4.470 -0.006 0.000 0.233 239 S C 1.857 176.426 174.600 -0.051 0.000 1.016 239 S CA 0.987 59.161 58.200 -0.043 0.000 0.974 239 S CB -0.377 62.814 63.200 -0.016 0.000 0.786 239 S HN 0.439 nan 8.310 nan 0.000 0.492 240 K N 0.348 120.705 120.400 -0.072 0.000 2.400 240 K HA 0.299 4.616 4.320 -0.006 0.000 0.194 240 K C 0.199 176.749 176.600 -0.083 0.000 1.033 240 K CA 0.028 56.284 56.287 -0.053 0.000 1.021 240 K CB -0.105 32.393 32.500 -0.004 0.000 0.808 240 K HN 0.408 nan 8.250 nan 0.000 0.505 241 L N 1.683 122.814 121.223 -0.154 0.000 2.418 241 L HA 0.095 4.432 4.340 -0.006 0.000 0.265 241 L C 0.757 177.594 176.870 -0.054 0.000 1.143 241 L CA -0.597 54.161 54.840 -0.137 0.000 0.809 241 L CB 1.169 43.098 42.059 -0.217 0.000 1.124 241 L HN 0.075 nan 8.230 nan 0.000 0.456 242 S N -0.910 114.777 115.700 -0.021 0.000 2.614 242 S HA 0.033 4.499 4.470 -0.006 0.000 0.265 242 S C 0.950 175.574 174.600 0.041 0.000 1.303 242 S CA -0.341 57.872 58.200 0.022 0.000 1.000 242 S CB 0.933 64.150 63.200 0.030 0.000 0.935 242 S HN 0.727 nan 8.310 nan 0.000 0.551 243 H N 1.277 120.343 119.070 -0.007 0.000 2.353 243 H HA -0.179 4.374 4.556 -0.006 0.000 0.298 243 H C 2.039 177.376 175.328 0.015 0.000 1.103 243 H CA 2.613 58.663 56.048 0.003 0.000 1.293 243 H CB -0.250 29.515 29.762 0.005 0.000 1.372 243 H HN 0.925 nan 8.280 nan 0.000 0.501 244 E N -0.224 119.941 120.200 -0.059 0.000 2.107 244 E HA -0.202 4.145 4.350 -0.006 0.000 0.191 244 E C 2.217 178.775 176.600 -0.071 0.000 0.982 244 E CA 1.073 57.417 56.400 -0.093 0.000 0.809 244 E CB -0.260 29.438 29.700 -0.004 0.000 0.756 244 E HN 0.616 nan 8.360 nan 0.000 0.459 245 Q N 0.308 120.085 119.800 -0.038 0.000 2.084 245 Q HA -0.125 4.212 4.340 -0.006 0.000 0.202 245 Q C 2.299 178.285 176.000 -0.024 0.000 0.978 245 Q CA 1.384 57.171 55.803 -0.026 0.000 0.844 245 Q CB -0.134 28.593 28.738 -0.018 0.000 0.898 245 Q HN 0.294 nan 8.270 nan 0.000 0.426 246 L N 0.157 121.359 121.223 -0.035 0.000 2.056 246 L HA -0.030 4.307 4.340 -0.006 0.000 0.207 246 L C 2.027 178.923 176.870 0.043 0.000 1.078 246 L CA 2.245 57.097 54.840 0.021 0.000 0.749 246 L CB -0.888 41.162 42.059 -0.015 0.000 0.901 246 L HN 0.156 nan 8.230 nan 0.000 0.433 247 G N -1.286 107.465 108.800 -0.081 0.000 2.422 247 G HA2 -0.136 3.821 3.960 -0.006 0.000 0.218 247 G HA3 -0.136 3.821 3.960 -0.006 0.000 0.218 247 G C 1.543 176.439 174.900 -0.008 0.000 1.140 247 G CA 0.671 45.729 45.100 -0.069 0.000 0.775 247 G HN 0.630 nan 8.290 nan 0.000 0.545 248 A N 0.544 123.351 122.820 -0.021 0.000 1.872 248 A HA 0.145 4.461 4.320 -0.006 0.000 0.214 248 A C 2.303 179.879 177.584 -0.012 0.000 1.187 248 A CA 1.531 53.561 52.037 -0.010 0.000 0.614 248 A CB -0.483 18.501 19.000 -0.025 0.000 0.826 248 A HN 0.408 nan 8.150 nan 0.000 0.442 249 L N 0.120 121.323 121.223 -0.033 0.000 2.046 249 L HA -0.103 4.234 4.340 -0.006 0.000 0.208 249 L C 2.179 178.982 176.870 -0.113 0.000 1.077 249 L CA 2.667 57.445 54.840 -0.104 0.000 0.747 249 L CB -0.722 41.292 42.059 -0.074 0.000 0.896 249 L HN 0.585 nan 8.230 nan 0.000 0.432 250 E N -1.006 119.218 120.200 0.039 0.000 2.106 250 E HA -0.143 4.203 4.350 -0.006 0.000 0.192 250 E C 2.103 178.765 176.600 0.102 0.000 0.984 250 E CA 0.980 57.438 56.400 0.096 0.000 0.806 250 E CB -0.428 29.479 29.700 0.344 0.000 0.750 250 E HN 0.613 nan 8.360 nan 0.000 0.458 251 G N 0.207 109.068 108.800 0.102 0.000 2.459 251 G HA2 -0.351 3.606 3.960 -0.006 0.000 0.217 251 G HA3 -0.351 3.606 3.960 -0.006 0.000 0.217 251 G C 1.366 176.331 174.900 0.108 0.000 1.183 251 G CA 1.122 46.288 45.100 0.110 0.000 0.776 251 G HN 0.412 nan 8.290 nan 0.000 0.552 252 Y N 1.241 121.506 120.300 -0.058 0.000 2.081 252 Y HA -0.134 4.413 4.550 -0.006 0.000 0.280 252 Y C 2.675 178.531 175.900 -0.074 0.000 1.163 252 Y CA 1.755 59.813 58.100 -0.070 0.000 1.135 252 Y CB -0.344 37.983 38.460 -0.222 0.000 0.970 252 Y HN 0.121 nan 8.280 nan 0.000 0.498 253 L N -1.160 119.967 121.223 -0.160 0.000 2.079 253 L HA -0.273 4.064 4.340 -0.006 0.000 0.210 253 L C 1.976 178.791 176.870 -0.091 0.000 1.081 253 L CA 1.999 56.617 54.840 -0.370 0.000 0.752 253 L CB -0.544 41.099 42.059 -0.694 0.000 0.896 253 L HN 0.381 nan 8.230 nan 0.000 0.433 254 H N -2.391 116.748 119.070 0.116 0.000 2.681 254 H HA 0.056 4.608 4.556 -0.006 0.000 0.268 254 H C 1.822 177.220 175.328 0.115 0.000 0.967 254 H CA 0.696 56.836 56.048 0.153 0.000 1.233 254 H CB 0.685 30.527 29.762 0.133 0.000 1.445 254 H HN 0.318 nan 8.280 nan 0.000 0.494 255 S N -1.512 114.312 115.700 0.207 0.000 2.597 255 S HA -0.013 4.454 4.470 -0.006 0.000 0.275 255 S C 0.768 175.401 174.600 0.054 0.000 1.040 255 S CA -0.239 58.034 58.200 0.121 0.000 1.187 255 S CB 0.403 63.655 63.200 0.087 0.000 0.988 255 S HN 0.071 nan 8.310 nan 0.000 0.490 256 D N 1.729 122.161 120.400 0.053 0.000 2.347 256 D HA 0.113 4.750 4.640 -0.006 0.000 0.213 256 D C 1.602 177.891 176.300 -0.018 0.000 0.985 256 D CA 0.807 54.825 54.000 0.030 0.000 0.879 256 D CB -0.300 40.553 40.800 0.089 0.000 0.919 256 D HN 0.752 nan 8.370 nan 0.000 0.526 257 Y N 1.037 121.130 120.300 -0.344 0.000 2.200 257 Y HA -0.057 4.489 4.550 -0.006 0.000 0.290 257 Y C 2.154 177.953 175.900 -0.168 0.000 1.137 257 Y CA 1.094 58.855 58.100 -0.566 0.000 1.163 257 Y CB -0.243 37.480 38.460 -1.229 0.000 0.988 257 Y HN -0.247 nan 8.280 nan 0.000 0.518 258 K N 1.047 121.042 120.400 -0.677 0.000 2.032 258 K HA -0.194 4.123 4.320 -0.006 0.000 0.209 258 K C 2.342 178.852 176.600 -0.150 0.000 1.048 258 K CA 1.467 57.468 56.287 -0.477 0.000 0.927 258 K CB -0.461 31.770 32.500 -0.449 0.000 0.712 258 K HN 0.503 nan 8.250 nan 0.000 0.441 259 A N 1.200 123.969 122.820 -0.085 0.000 1.872 259 A HA -0.082 4.235 4.320 -0.006 0.000 0.214 259 A C 2.088 179.732 177.584 0.100 0.000 1.187 259 A CA 1.132 53.170 52.037 0.001 0.000 0.614 259 A CB -0.465 18.526 19.000 -0.016 0.000 0.826 259 A HN 0.302 nan 8.150 nan 0.000 0.442 260 I N 0.144 120.803 120.570 0.148 0.000 2.163 260 I HA -0.286 3.881 4.170 -0.006 0.000 0.243 260 I C 2.198 178.512 176.117 0.328 0.000 1.085 260 I CA 1.356 62.833 61.300 0.295 0.000 1.347 260 I CB -0.503 37.751 38.000 0.423 0.000 1.044 260 I HN 0.312 nan 8.210 nan 0.000 0.408 261 N N 0.276 119.142 118.700 0.277 0.000 2.084 261 N HA -0.182 4.555 4.740 -0.006 0.000 0.190 261 N C 2.018 177.606 175.510 0.129 0.000 1.030 261 N CA 1.641 54.825 53.050 0.223 0.000 0.849 261 N CB -0.498 38.111 38.487 0.205 0.000 1.012 261 N HN 0.182 nan 8.380 nan 0.000 0.423 262 S N -0.250 115.510 115.700 0.101 0.000 2.356 262 S HA -0.167 4.300 4.470 -0.006 0.000 0.223 262 S C 1.940 176.603 174.600 0.106 0.000 1.032 262 S CA 0.776 59.020 58.200 0.073 0.000 1.005 262 S CB -0.525 62.704 63.200 0.048 0.000 0.867 262 S HN 0.429 nan 8.310 nan 0.000 0.449 263 Y N 1.885 122.200 120.300 0.025 0.000 2.114 263 Y HA -0.146 4.401 4.550 -0.005 0.000 0.282 263 Y C 1.901 177.810 175.900 0.016 0.000 1.165 263 Y CA 1.858 59.973 58.100 0.025 0.000 1.148 263 Y CB -0.508 37.977 38.460 0.041 0.000 0.972 263 Y HN 0.269 nan 8.280 nan 0.000 0.504 264 L N -0.616 120.597 121.223 -0.016 0.000 2.072 264 L HA -0.175 4.161 4.340 -0.006 0.000 0.205 264 L C 2.652 179.438 176.870 -0.139 0.000 1.079 264 L CA 1.440 56.197 54.840 -0.139 0.000 0.752 264 L CB -0.437 41.592 42.059 -0.050 0.000 0.906 264 L HN 0.052 nan 8.230 nan 0.000 0.436 265 R N 0.140 120.598 120.500 -0.069 0.000 2.152 265 R HA -0.106 4.231 4.340 -0.006 0.000 0.232 265 R C 1.336 177.591 176.300 -0.075 0.000 1.117 265 R CA 0.951 57.014 56.100 -0.062 0.000 0.981 265 R CB -0.042 30.241 30.300 -0.027 0.000 0.870 265 R HN 0.326 nan 8.270 nan 0.000 0.451 266 N N 0.945 119.590 118.700 -0.092 0.000 2.370 266 N HA -0.015 4.722 4.740 -0.006 0.000 0.198 266 N C -0.695 174.724 175.510 -0.152 0.000 1.156 266 N CA 0.312 53.306 53.050 -0.095 0.000 0.839 266 N CB -0.038 38.415 38.487 -0.056 0.000 0.989 266 N HN 0.190 nan 8.380 nan 0.000 0.468 267 N N 0.973 119.558 118.700 -0.191 0.000 2.727 267 N HA -0.256 4.480 4.740 -0.006 0.000 0.249 267 N C -0.796 174.541 175.510 -0.287 0.000 1.048 267 N CA 0.499 53.426 53.050 -0.204 0.000 0.714 267 N CB -0.997 37.415 38.487 -0.124 0.000 0.959 267 N HN 0.308 nan 8.380 nan 0.000 0.544 268 R N -3.824 116.342 120.500 -0.557 0.000 3.641 268 R HA -0.209 4.127 4.340 -0.006 0.000 0.286 268 R C -0.222 175.899 176.300 -0.298 0.000 1.153 268 R CA 1.139 56.694 56.100 -0.908 0.000 0.775 268 R CB -2.514 27.402 30.300 -0.639 0.000 1.215 268 R HN 0.419 nan 8.270 nan 0.000 0.474 269 V N -1.185 118.636 119.914 -0.154 0.000 2.513 269 V HA 0.749 4.866 4.120 -0.006 0.000 0.299 269 V C -1.483 174.652 176.094 0.068 0.000 1.035 269 V CA -1.892 60.405 62.300 -0.005 0.000 0.889 269 V CB 1.847 33.658 31.823 -0.019 0.000 0.988 269 V HN -0.026 nan 8.190 nan 0.000 0.440 270 P HA 0.276 nan 4.420 nan 0.000 0.276 270 P C -0.492 176.929 177.300 0.202 0.000 1.252 270 P CA -0.454 62.710 63.100 0.106 0.000 0.802 270 P CB 0.533 32.280 31.700 0.078 0.000 1.035 271 N N 1.473 120.267 118.700 0.156 0.000 2.412 271 N HA -0.038 4.698 4.740 -0.006 0.000 0.258 271 N C -0.180 175.432 175.510 0.170 0.000 1.236 271 N CA 0.432 53.606 53.050 0.207 0.000 0.882 271 N CB -0.220 38.338 38.487 0.118 0.000 1.066 271 N HN 0.302 nan 8.380 nan 0.000 0.465 272 N N 2.730 121.521 118.700 0.152 0.000 2.576 272 N HA 0.175 4.912 4.740 -0.006 0.000 0.269 272 N C -0.603 174.851 175.510 -0.092 0.000 1.058 272 N CA -0.469 52.521 53.050 -0.100 0.000 0.860 272 N CB 0.791 39.027 38.487 -0.420 0.000 1.249 272 N HN 0.474 nan 8.380 nan 0.000 0.525 273 D N 1.518 121.905 120.400 -0.023 0.000 2.178 273 D HA -0.173 4.464 4.640 -0.006 0.000 0.201 273 D C 1.254 177.541 176.300 -0.022 0.000 0.980 273 D CA 0.980 54.979 54.000 -0.000 0.000 0.842 273 D CB 0.432 41.238 40.800 0.010 0.000 0.948 273 D HN 0.732 nan 8.370 nan 0.000 0.472 274 E N 0.011 120.178 120.200 -0.054 0.000 2.072 274 E HA -0.157 4.189 4.350 -0.006 0.000 0.191 274 E C 1.940 178.504 176.600 -0.060 0.000 0.985 274 E CA 0.504 56.876 56.400 -0.047 0.000 0.801 274 E CB 0.078 29.746 29.700 -0.053 0.000 0.750 274 E HN 0.071 nan 8.360 nan 0.000 0.452 275 L N 1.876 123.011 121.223 -0.147 0.000 2.072 275 L HA -0.135 4.202 4.340 -0.006 0.000 0.205 275 L C 2.033 178.890 176.870 -0.021 0.000 1.079 275 L CA 1.292 56.032 54.840 -0.167 0.000 0.752 275 L CB -1.028 40.719 42.059 -0.521 0.000 0.906 275 L HN 0.136 nan 8.230 nan 0.000 0.436 276 N N -0.060 118.648 118.700 0.014 0.000 2.060 276 N HA -0.255 4.482 4.740 -0.006 0.000 0.195 276 N C 1.872 177.436 175.510 0.089 0.000 1.028 276 N CA 1.294 54.417 53.050 0.121 0.000 0.861 276 N CB -0.226 38.330 38.487 0.115 0.000 1.029 276 N HN 0.197 nan 8.380 nan 0.000 0.428 277 K N 1.716 122.146 120.400 0.051 0.000 2.025 277 K HA -0.013 4.304 4.320 -0.006 0.000 0.207 277 K C 1.686 178.316 176.600 0.050 0.000 1.049 277 K CA 1.402 57.715 56.287 0.044 0.000 0.933 277 K CB -0.231 32.285 32.500 0.027 0.000 0.714 277 K HN 0.102 nan 8.250 nan 0.000 0.438 278 K N 0.089 120.517 120.400 0.047 0.000 2.063 278 K HA -0.114 4.203 4.320 -0.006 0.000 0.208 278 K C 2.190 178.837 176.600 0.078 0.000 1.048 278 K CA 1.881 58.200 56.287 0.053 0.000 0.928 278 K CB -0.307 32.229 32.500 0.060 0.000 0.713 278 K HN 0.162 nan 8.250 nan 0.000 0.442 279 I N 0.967 121.625 120.570 0.146 0.000 2.202 279 I HA -0.270 3.897 4.170 -0.006 0.000 0.242 279 I C 2.675 178.925 176.117 0.222 0.000 1.091 279 I CA 1.254 62.710 61.300 0.261 0.000 1.368 279 I CB -0.222 37.958 38.000 0.300 0.000 1.058 279 I HN 0.270 nan 8.210 nan 0.000 0.410 280 E N 1.454 121.737 120.200 0.139 0.000 2.058 280 E HA -0.242 4.105 4.350 -0.006 0.000 0.194 280 E C 2.332 178.980 176.600 0.080 0.000 0.997 280 E CA 1.395 57.856 56.400 0.102 0.000 0.801 280 E CB -0.100 29.643 29.700 0.073 0.000 0.746 280 E HN 0.442 nan 8.360 nan 0.000 0.450 281 L N 0.384 121.639 121.223 0.054 0.000 2.093 281 L HA -0.158 4.178 4.340 -0.006 0.000 0.208 281 L C 2.484 179.351 176.870 -0.006 0.000 1.085 281 L CA 0.817 55.671 54.840 0.023 0.000 0.755 281 L CB -0.243 41.821 42.059 0.009 0.000 0.904 281 L HN 0.260 nan 8.230 nan 0.000 0.435 282 I N -1.395 119.144 120.570 -0.052 0.000 2.233 282 I HA -0.260 3.907 4.170 -0.006 0.000 0.243 282 I C 2.800 178.855 176.117 -0.102 0.000 1.093 282 I CA 1.097 62.265 61.300 -0.220 0.000 1.380 282 I CB -0.344 37.274 38.000 -0.637 0.000 1.067 282 I HN 0.133 nan 8.210 nan 0.000 0.413 283 S N -0.007 115.765 115.700 0.120 0.000 2.370 283 S HA -0.261 4.206 4.470 -0.006 0.000 0.226 283 S C 2.309 176.978 174.600 0.116 0.000 1.033 283 S CA 2.157 60.494 58.200 0.228 0.000 1.011 283 S CB -0.383 62.962 63.200 0.242 0.000 0.852 283 S HN 0.498 nan 8.310 nan 0.000 0.457 284 S N 0.835 116.585 115.700 0.083 0.000 2.356 284 S HA -0.037 4.429 4.470 -0.006 0.000 0.223 284 S C 2.130 176.777 174.600 0.078 0.000 1.032 284 S CA 1.525 59.767 58.200 0.069 0.000 1.005 284 S CB -0.895 62.337 63.200 0.053 0.000 0.867 284 S HN 0.687 nan 8.310 nan 0.000 0.449 285 A N 1.708 124.566 122.820 0.063 0.000 1.903 285 A HA -0.086 4.231 4.320 -0.006 0.000 0.219 285 A C 2.225 179.936 177.584 0.212 0.000 1.191 285 A CA 1.879 53.976 52.037 0.099 0.000 0.638 285 A CB -1.022 18.012 19.000 0.056 0.000 0.823 285 A HN 0.622 nan 8.150 nan 0.000 0.451 286 L N 0.374 121.683 121.223 0.144 0.000 2.376 286 L HA -0.088 4.249 4.340 -0.006 0.000 0.219 286 L C 2.457 179.421 176.870 0.156 0.000 1.133 286 L CA 1.198 56.124 54.840 0.144 0.000 0.816 286 L CB -0.283 41.817 42.059 0.069 0.000 0.933 286 L HN 0.615 nan 8.230 nan 0.000 0.449 287 S N -2.005 113.782 115.700 0.144 0.000 2.575 287 S HA 0.024 4.491 4.470 -0.006 0.000 0.215 287 S C 1.666 176.354 174.600 0.148 0.000 0.966 287 S CA -0.104 58.171 58.200 0.125 0.000 0.911 287 S CB 0.075 63.328 63.200 0.088 0.000 0.780 287 S HN 0.105 nan 8.310 nan 0.000 0.514 288 V N 1.234 121.272 119.914 0.207 0.000 2.358 288 V HA 0.097 4.213 4.120 -0.006 0.000 0.246 288 V C 1.396 177.625 176.094 0.226 0.000 1.047 288 V CA 1.503 63.926 62.300 0.205 0.000 1.035 288 V CB -0.435 31.513 31.823 0.209 0.000 0.658 288 V HN 0.535 nan 8.190 nan 0.000 0.452 289 K N 0.526 121.121 120.400 0.324 0.000 2.687 289 K HA 0.306 4.623 4.320 -0.006 0.000 0.197 289 K C -2.850 173.893 176.600 0.237 0.000 1.049 289 K CA -1.871 54.554 56.287 0.229 0.000 1.030 289 K CB 1.607 34.232 32.500 0.209 0.000 1.261 289 K HN 0.174 nan 8.250 nan 0.000 0.565 290 P HA -0.050 nan 4.420 nan 0.000 0.268 290 P C 0.019 177.450 177.300 0.219 0.000 1.208 290 P CA -0.339 62.864 63.100 0.172 0.000 0.777 290 P CB 0.390 32.157 31.700 0.111 0.000 0.875 291 I N 3.872 124.597 120.570 0.258 0.000 2.943 291 I HA -0.109 4.058 4.170 -0.006 0.000 0.296 291 I C -1.379 174.885 176.117 0.245 0.000 1.220 291 I CA -0.669 60.833 61.300 0.338 0.000 1.409 291 I CB -0.403 37.765 38.000 0.279 0.000 1.374 291 I HN 0.338 nan 8.210 nan 0.000 0.545 292 P HA -0.057 nan 4.420 nan 0.000 0.227 292 P C -0.218 177.175 177.300 0.155 0.000 1.161 292 P CA 0.766 63.935 63.100 0.114 0.000 0.788 292 P CB 0.348 32.033 31.700 -0.024 0.000 0.822 293 Q N -2.423 117.535 119.800 0.265 0.000 2.340 293 Q HA 0.370 4.707 4.340 -0.006 0.000 0.276 293 Q C -1.204 174.905 176.000 0.182 0.000 1.048 293 Q CA -0.792 55.138 55.803 0.211 0.000 0.832 293 Q CB 0.705 29.590 28.738 0.244 0.000 1.373 293 Q HN -0.331 nan 8.270 nan 0.000 0.409 294 T N 3.679 118.293 114.554 0.099 0.000 2.849 294 T HA 0.306 4.653 4.350 -0.006 0.000 0.289 294 T C 0.021 174.719 174.700 -0.002 0.000 1.010 294 T CA 0.461 62.590 62.100 0.047 0.000 1.161 294 T CB -0.399 68.484 68.868 0.024 0.000 0.989 294 T HN 0.516 nan 8.240 nan 0.000 0.523 295 L N 1.141 122.326 121.223 -0.063 0.000 2.568 295 L HA 0.716 5.053 4.340 -0.006 0.000 0.257 295 L C -1.452 175.305 176.870 -0.188 0.000 1.024 295 L CA -1.489 53.242 54.840 -0.182 0.000 0.854 295 L CB 1.388 43.232 42.059 -0.358 0.000 1.460 295 L HN 0.201 nan 8.230 nan 0.000 0.409 296 I N 2.195 122.611 120.570 -0.256 0.000 2.395 296 I HA 0.742 4.908 4.170 -0.006 0.000 0.289 296 I C 0.604 176.496 176.117 -0.375 0.000 1.023 296 I CA -0.049 61.056 61.300 -0.324 0.000 1.350 296 I CB 0.904 38.672 38.000 -0.387 0.000 1.409 296 I HN 0.889 nan 8.210 nan 0.000 0.507 297 A N 6.563 129.126 122.820 -0.429 0.000 2.479 297 A HA 0.853 5.169 4.320 -0.006 0.000 0.296 297 A C -1.676 175.606 177.584 -0.503 0.000 1.121 297 A CA -0.467 51.365 52.037 -0.341 0.000 0.743 297 A CB 1.397 20.306 19.000 -0.152 0.000 1.323 297 A HN 0.527 nan 8.150 nan 0.000 0.415 298 Y N -0.467 119.821 120.300 -0.019 0.000 2.499 298 Y HA 0.747 5.294 4.550 -0.006 0.000 0.347 298 Y C 0.250 176.145 175.900 -0.008 0.000 0.987 298 Y CA -0.504 57.605 58.100 0.014 0.000 1.044 298 Y CB 2.341 40.834 38.460 0.056 0.000 1.245 298 Y HN 0.779 nan 8.280 nan 0.000 0.461 299 R N 2.604 123.228 120.500 0.206 0.000 2.531 299 R HA 0.480 4.816 4.340 -0.006 0.000 0.293 299 R C -1.705 174.713 176.300 0.197 0.000 1.124 299 R CA -0.670 55.496 56.100 0.110 0.000 0.945 299 R CB 0.924 31.234 30.300 0.017 0.000 1.195 299 R HN 0.794 nan 8.270 nan 0.000 0.433 300 R N 2.769 123.322 120.500 0.087 0.000 2.308 300 R HA 0.412 4.748 4.340 -0.006 0.000 0.305 300 R C 0.029 176.390 176.300 0.101 0.000 1.053 300 R CA -0.451 55.717 56.100 0.113 0.000 0.957 300 R CB 1.617 31.978 30.300 0.102 0.000 1.022 300 R HN 0.509 nan 8.270 nan 0.000 0.461 301 V N -1.380 118.663 119.914 0.216 0.000 3.158 301 V HA 0.535 4.651 4.120 -0.006 0.000 0.311 301 V C -0.556 175.724 176.094 0.309 0.000 1.181 301 V CA -1.065 61.361 62.300 0.210 0.000 1.054 301 V CB 2.033 33.979 31.823 0.204 0.000 1.085 301 V HN 0.787 nan 8.190 nan 0.000 0.446 302 D N 0.589 121.121 120.400 0.220 0.000 2.511 302 D HA 0.434 5.070 4.640 -0.006 0.000 0.283 302 D C 1.395 177.683 176.300 -0.021 0.000 1.198 302 D CA 0.294 54.458 54.000 0.273 0.000 1.097 302 D CB 0.283 41.192 40.800 0.181 0.000 1.160 302 D HN 0.785 nan 8.370 nan 0.000 0.589 303 G N -0.667 108.103 108.800 -0.050 0.000 2.432 303 G HA2 -0.184 3.773 3.960 -0.006 0.000 0.219 303 G HA3 -0.184 3.773 3.960 -0.006 0.000 0.219 303 G C 1.490 176.232 174.900 -0.263 0.000 1.135 303 G CA 0.647 45.539 45.100 -0.346 0.000 0.767 303 G HN 0.346 nan 8.290 nan 0.000 0.550 304 I N 2.012 122.489 120.570 -0.155 0.000 2.145 304 I HA -0.127 4.040 4.170 -0.006 0.000 0.244 304 I C -0.131 175.846 176.117 -0.234 0.000 1.075 304 I CA 1.233 62.453 61.300 -0.135 0.000 1.332 304 I CB -0.998 36.959 38.000 -0.073 0.000 1.033 304 I HN 0.142 nan 8.210 nan 0.000 0.410 305 P HA -0.106 nan 4.420 nan 0.000 0.228 305 P C 0.838 177.670 177.300 -0.780 0.000 1.151 305 P CA 1.263 64.013 63.100 -0.583 0.000 0.770 305 P CB -0.141 31.105 31.700 -0.757 0.000 0.786 306 F N -1.363 118.371 119.950 -0.359 0.000 2.684 306 F HA 0.223 4.746 4.527 -0.007 0.000 0.298 306 F C 0.248 176.041 175.800 -0.011 0.000 1.120 306 F CA -0.647 57.115 58.000 -0.396 0.000 1.332 306 F CB -0.949 37.633 39.000 -0.695 0.000 0.986 306 F HN -0.216 nan 8.300 nan 0.000 0.524 307 D N 1.226 121.668 120.400 0.071 0.000 2.708 307 D HA -0.198 4.438 4.640 -0.006 0.000 0.236 307 D C -0.630 175.697 176.300 0.044 0.000 1.146 307 D CA 0.744 54.793 54.000 0.082 0.000 0.662 307 D CB -1.032 39.856 40.800 0.148 0.000 1.059 307 D HN 0.241 nan 8.370 nan 0.000 0.428 308 L N -0.923 120.278 121.223 -0.038 0.000 2.323 308 L HA 0.634 4.970 4.340 -0.006 0.000 0.265 308 L C -2.043 174.826 176.870 -0.001 0.000 1.012 308 L CA -2.363 52.419 54.840 -0.096 0.000 0.820 308 L CB 1.450 43.247 42.059 -0.436 0.000 1.334 308 L HN -0.280 nan 8.230 nan 0.000 0.427 309 P HA -0.010 nan 4.420 nan 0.000 0.265 309 P C 0.528 177.909 177.300 0.135 0.000 1.193 309 P CA -0.046 63.127 63.100 0.123 0.000 0.765 309 P CB 0.748 32.546 31.700 0.162 0.000 0.823 310 S N 1.871 117.625 115.700 0.090 0.000 2.402 310 S HA -0.218 4.248 4.470 -0.006 0.000 0.233 310 S C 1.137 175.821 174.600 0.140 0.000 1.030 310 S CA 1.640 59.899 58.200 0.097 0.000 1.003 310 S CB -0.848 62.396 63.200 0.073 0.000 0.813 310 S HN 0.609 nan 8.310 nan 0.000 0.477 311 D N -0.075 120.397 120.400 0.119 0.000 2.336 311 D HA 0.067 4.703 4.640 -0.006 0.000 0.228 311 D C 0.087 176.436 176.300 0.083 0.000 1.120 311 D CA -0.778 53.276 54.000 0.090 0.000 0.839 311 D CB -0.873 39.955 40.800 0.047 0.000 0.932 311 D HN 0.453 nan 8.370 nan 0.000 0.509 312 F N 2.180 122.123 119.950 -0.011 0.000 2.602 312 F HA 0.125 4.649 4.527 -0.005 0.000 0.385 312 F C 0.283 175.976 175.800 -0.180 0.000 1.063 312 F CA 0.068 58.018 58.000 -0.082 0.000 1.233 312 F CB 0.831 39.787 39.000 -0.073 0.000 1.067 312 F HN -0.158 nan 8.300 nan 0.000 0.564 313 S N 5.550 120.786 115.700 -0.774 0.000 2.472 313 S HA 0.401 4.868 4.470 -0.006 0.000 0.303 313 S C 0.250 174.381 174.600 -0.781 0.000 1.099 313 S CA -0.695 57.172 58.200 -0.554 0.000 1.077 313 S CB 0.489 63.491 63.200 -0.330 0.000 1.031 313 S HN 0.576 nan 8.310 nan 0.000 0.487 314 F N 1.991 121.751 119.950 -0.316 0.000 2.773 314 F HA 0.320 4.843 4.527 -0.006 0.000 0.304 314 F C 1.327 177.016 175.800 -0.185 0.000 1.129 314 F CA -0.061 57.798 58.000 -0.234 0.000 1.378 314 F CB 0.178 39.050 39.000 -0.214 0.000 1.095 314 F HN 0.521 nan 8.300 nan 0.000 0.565 315 D N 0.514 120.874 120.400 -0.067 0.000 2.340 315 D HA 0.338 4.975 4.640 -0.006 0.000 0.243 315 D C -0.812 175.435 176.300 -0.087 0.000 0.988 315 D CA -0.327 53.642 54.000 -0.052 0.000 0.959 315 D CB 2.033 42.803 40.800 -0.050 0.000 1.226 315 D HN 0.009 nan 8.370 nan 0.000 0.509 316 K N 1.353 121.720 120.400 -0.056 0.000 2.557 316 K HA 0.230 4.546 4.320 -0.006 0.000 0.261 316 K C -1.426 175.153 176.600 -0.035 0.000 0.932 316 K CA -0.775 55.480 56.287 -0.054 0.000 0.829 316 K CB 1.569 34.044 32.500 -0.042 0.000 1.358 316 K HN 0.194 nan 8.250 nan 0.000 0.430 317 K N 3.015 123.394 120.400 -0.034 0.000 2.276 317 K HA 0.176 4.492 4.320 -0.006 0.000 0.285 317 K C -0.678 175.912 176.600 -0.017 0.000 1.062 317 K CA -0.455 55.818 56.287 -0.024 0.000 0.918 317 K CB 1.341 33.826 32.500 -0.024 0.000 1.055 317 K HN 0.542 nan 8.250 nan 0.000 0.477 318 E N 3.219 123.412 120.200 -0.012 0.000 2.290 318 E HA 0.081 4.428 4.350 -0.006 0.000 0.274 318 E C -0.440 176.156 176.600 -0.006 0.000 0.889 318 E CA -0.318 56.077 56.400 -0.008 0.000 0.760 318 E CB 0.976 30.673 29.700 -0.005 0.000 1.206 318 E HN 0.655 nan 8.360 nan 0.000 0.419 319 N N 2.837 121.534 118.700 -0.005 0.000 2.915 319 N HA -0.210 4.526 4.740 -0.006 0.000 0.192 319 N C 0.571 176.078 175.510 -0.005 0.000 1.128 319 N CA 3.066 56.114 53.050 -0.004 0.000 1.079 319 N CB -1.335 37.150 38.487 -0.003 0.000 0.964 319 N HN 0.907 nan 8.380 nan 0.000 0.561 320 G N -0.721 108.075 108.800 -0.006 0.000 3.465 320 G HA2 -0.145 3.812 3.960 -0.006 0.000 0.196 320 G HA3 -0.145 3.812 3.960 -0.006 0.000 0.196 320 G C -0.162 174.733 174.900 -0.009 0.000 1.170 320 G CA 0.620 45.715 45.100 -0.007 0.000 0.887 320 G HN 0.654 nan 8.290 nan 0.000 0.444 321 E N 0.985 121.180 120.200 -0.007 0.000 2.428 321 E HA 0.517 4.864 4.350 -0.006 0.000 0.257 321 E C 0.167 176.761 176.600 -0.010 0.000 1.197 321 E CA -0.205 56.190 56.400 -0.008 0.000 0.974 321 E CB 0.211 29.908 29.700 -0.005 0.000 0.976 321 E HN 0.375 nan 8.360 nan 0.000 0.463 322 I N 3.514 124.078 120.570 -0.010 0.000 2.336 322 I HA 0.320 4.487 4.170 -0.006 0.000 0.292 322 I C 0.009 176.120 176.117 -0.010 0.000 0.991 322 I CA -0.468 60.824 61.300 -0.013 0.000 1.227 322 I CB 0.397 38.388 38.000 -0.015 0.000 1.366 322 I HN 0.462 nan 8.210 nan 0.000 0.466 323 I N 2.986 123.549 120.570 -0.012 0.000 3.467 323 I HA 0.813 4.980 4.170 -0.006 0.000 0.314 323 I C -0.755 175.357 176.117 -0.009 0.000 1.177 323 I CA -1.176 60.120 61.300 -0.007 0.000 0.943 323 I CB 1.943 39.941 38.000 -0.002 0.000 1.338 323 I HN 0.430 nan 8.210 nan 0.000 0.482 324 A N 1.255 124.074 122.820 -0.003 0.000 2.331 324 A HA 0.380 4.697 4.320 -0.006 0.000 0.283 324 A C -0.714 176.877 177.584 0.012 0.000 1.142 324 A CA -0.190 51.848 52.037 0.001 0.000 0.812 324 A CB 0.352 19.348 19.000 -0.006 0.000 1.074 324 A HN 0.692 nan 8.150 nan 0.000 0.497 325 D N 1.930 122.347 120.400 0.028 0.000 2.393 325 D HA 0.140 4.776 4.640 -0.006 0.000 0.232 325 D C 1.176 177.522 176.300 0.077 0.000 1.192 325 D CA -0.129 53.897 54.000 0.043 0.000 0.882 325 D CB 0.852 41.668 40.800 0.027 0.000 1.038 325 D HN 0.647 nan 8.370 nan 0.000 0.499 326 K N 2.580 123.014 120.400 0.055 0.000 2.243 326 K HA -0.076 4.241 4.320 -0.006 0.000 0.201 326 K C 1.625 178.275 176.600 0.084 0.000 1.051 326 K CA 0.292 56.613 56.287 0.056 0.000 0.970 326 K CB 0.120 32.638 32.500 0.030 0.000 0.755 326 K HN 0.273 nan 8.250 nan 0.000 0.465 327 Q N 1.629 121.481 119.800 0.087 0.000 2.119 327 Q HA -0.121 4.216 4.340 -0.006 0.000 0.201 327 Q C 1.732 177.830 176.000 0.163 0.000 0.972 327 Q CA 1.392 57.257 55.803 0.104 0.000 0.847 327 Q CB 0.123 28.911 28.738 0.084 0.000 0.903 327 Q HN 0.345 nan 8.270 nan 0.000 0.433 328 K N 0.204 120.721 120.400 0.196 0.000 2.009 328 K HA -0.148 4.168 4.320 -0.006 0.000 0.210 328 K C 2.238 179.103 176.600 0.441 0.000 1.049 328 K CA 1.381 57.868 56.287 0.333 0.000 0.929 328 K CB -0.187 32.502 32.500 0.315 0.000 0.714 328 K HN 0.251 nan 8.250 nan 0.000 0.440 329 L N 1.195 122.605 121.223 0.311 0.000 2.012 329 L HA -0.249 4.088 4.340 -0.006 0.000 0.210 329 L C 2.022 178.999 176.870 0.177 0.000 1.073 329 L CA 1.175 56.100 54.840 0.142 0.000 0.748 329 L CB -0.502 41.533 42.059 -0.040 0.000 0.891 329 L HN 0.212 nan 8.230 nan 0.000 0.431 330 N N -0.027 118.764 118.700 0.151 0.000 2.084 330 N HA -0.188 4.548 4.740 -0.006 0.000 0.190 330 N C 1.742 177.354 175.510 0.169 0.000 1.030 330 N CA 1.283 54.410 53.050 0.127 0.000 0.849 330 N CB -0.185 38.357 38.487 0.090 0.000 1.012 330 N HN 0.373 nan 8.380 nan 0.000 0.423 331 E N -0.616 119.715 120.200 0.218 0.000 2.110 331 E HA -0.149 4.197 4.350 -0.006 0.000 0.193 331 E C 1.569 178.334 176.600 0.274 0.000 0.988 331 E CA 0.580 57.108 56.400 0.214 0.000 0.804 331 E CB -0.177 29.658 29.700 0.224 0.000 0.745 331 E HN 0.308 nan 8.360 nan 0.000 0.458 332 F N 1.380 121.484 119.950 0.257 0.000 2.084 332 F HA -0.155 4.369 4.527 -0.005 0.000 0.296 332 F C 2.036 178.001 175.800 0.276 0.000 1.111 332 F CA 1.302 59.512 58.000 0.350 0.000 1.224 332 F CB -0.151 39.115 39.000 0.443 0.000 0.991 332 F HN -0.120 nan 8.300 nan 0.000 0.471 333 I N 0.449 121.173 120.570 0.257 0.000 2.151 333 I HA -0.357 3.810 4.170 -0.006 0.000 0.243 333 I C 2.065 178.208 176.117 0.043 0.000 1.080 333 I CA 1.735 63.095 61.300 0.101 0.000 1.339 333 I CB -0.670 37.386 38.000 0.093 0.000 1.039 333 I HN 0.138 nan 8.210 nan 0.000 0.409 334 D N 0.702 121.138 120.400 0.060 0.000 2.104 334 D HA -0.222 4.414 4.640 -0.006 0.000 0.194 334 D C 2.082 178.364 176.300 -0.030 0.000 0.994 334 D CA 1.344 55.364 54.000 0.033 0.000 0.830 334 D CB -0.228 40.600 40.800 0.047 0.000 0.959 334 D HN 0.297 nan 8.370 nan 0.000 0.452 335 K N -0.661 119.691 120.400 -0.080 0.000 2.025 335 K HA -0.139 4.178 4.320 -0.006 0.000 0.207 335 K C 1.888 178.234 176.600 -0.423 0.000 1.049 335 K CA 1.179 57.298 56.287 -0.280 0.000 0.933 335 K CB -0.160 32.134 32.500 -0.342 0.000 0.714 335 K HN 0.157 nan 8.250 nan 0.000 0.438 336 W N 1.109 122.235 121.300 -0.290 0.000 2.942 336 W HA 0.136 4.795 4.660 -0.003 0.000 0.263 336 W C 0.147 176.598 176.519 -0.114 0.000 1.296 336 W CA -0.132 57.047 57.345 -0.277 0.000 1.504 336 W CB 0.019 29.101 29.460 -0.631 0.000 1.096 336 W HN -0.175 nan 8.180 nan 0.000 0.639 337 T N 0.901 115.504 114.554 0.082 0.000 2.871 337 T HA 0.316 4.663 4.350 -0.006 0.000 0.296 337 T C 1.217 175.991 174.700 0.122 0.000 0.998 337 T CA 1.422 63.590 62.100 0.113 0.000 1.162 337 T CB 0.241 69.170 68.868 0.101 0.000 0.947 337 T HN 0.486 nan 8.240 nan 0.000 0.536 338 G N 2.758 111.660 108.800 0.169 0.000 2.213 338 G HA2 -0.210 3.746 3.960 -0.006 0.000 0.236 338 G HA3 -0.210 3.746 3.960 -0.006 0.000 0.236 338 G C 0.219 175.203 174.900 0.141 0.000 0.991 338 G CA -0.388 44.805 45.100 0.155 0.000 0.629 338 G HN 0.591 nan 8.290 nan 0.000 0.517 339 K N 1.273 121.772 120.400 0.166 0.000 2.154 339 K HA 0.463 4.779 4.320 -0.006 0.000 0.264 339 K C 0.270 177.017 176.600 0.245 0.000 1.008 339 K CA -0.249 56.142 56.287 0.174 0.000 0.937 339 K CB 1.019 33.635 32.500 0.193 0.000 1.002 339 K HN 0.503 nan 8.250 nan 0.000 0.469 340 E N 1.663 121.978 120.200 0.193 0.000 2.227 340 E HA 0.282 4.628 4.350 -0.006 0.000 0.282 340 E C -0.305 176.425 176.600 0.216 0.000 1.015 340 E CA -0.475 56.034 56.400 0.182 0.000 0.823 340 E CB 0.998 30.757 29.700 0.099 0.000 1.081 340 E HN 0.248 nan 8.360 nan 0.000 0.396 341 I N 3.266 123.955 120.570 0.199 0.000 2.406 341 I HA 0.187 4.353 4.170 -0.006 0.000 0.290 341 I C -0.086 176.059 176.117 0.047 0.000 0.999 341 I CA -0.693 60.678 61.300 0.120 0.000 1.124 341 I CB 1.357 39.393 38.000 0.060 0.000 1.289 341 I HN 0.563 nan 8.210 nan 0.000 0.441 342 E N 4.972 125.173 120.200 0.002 0.000 2.202 342 E HA 0.497 4.843 4.350 -0.006 0.000 0.272 342 E C -0.710 175.853 176.600 -0.061 0.000 0.951 342 E CA -0.927 55.453 56.400 -0.033 0.000 0.813 342 E CB 1.782 31.458 29.700 -0.039 0.000 1.151 342 E HN 0.356 nan 8.360 nan 0.000 0.398 343 N N 2.502 121.161 118.700 -0.069 0.000 2.448 343 N HA 0.140 4.877 4.740 -0.006 0.000 0.279 343 N C -0.290 175.156 175.510 -0.106 0.000 1.025 343 N CA -0.567 52.433 53.050 -0.084 0.000 0.898 343 N CB 1.319 39.760 38.487 -0.076 0.000 1.303 343 N HN 0.479 nan 8.380 nan 0.000 0.495 344 L N 0.998 122.158 121.223 -0.106 0.000 2.127 344 L HA 0.043 4.379 4.340 -0.006 0.000 0.211 344 L C 1.210 177.970 176.870 -0.183 0.000 1.089 344 L CA 1.360 56.121 54.840 -0.132 0.000 0.757 344 L CB -0.840 41.154 42.059 -0.107 0.000 0.899 344 L HN 0.507 nan 8.230 nan 0.000 0.434 345 S N -2.319 113.296 115.700 -0.143 0.000 2.758 345 S HA 0.460 4.927 4.470 -0.006 0.000 0.292 345 S C -0.284 174.183 174.600 -0.222 0.000 1.131 345 S CA -0.814 57.277 58.200 -0.182 0.000 0.997 345 S CB 0.417 63.644 63.200 0.045 0.000 1.111 345 S HN -0.024 nan 8.310 nan 0.000 0.552 346 F N 1.981 121.932 119.950 0.002 0.000 2.563 346 F HA 0.225 4.749 4.527 -0.005 0.000 0.363 346 F C 1.005 176.810 175.800 0.009 0.000 1.123 346 F CA 0.055 58.020 58.000 -0.059 0.000 1.307 346 F CB 0.455 39.302 39.000 -0.255 0.000 1.115 346 F HN 0.267 nan 8.300 nan 0.000 0.592 347 S N 0.877 116.659 115.700 0.137 0.000 2.472 347 S HA 0.483 4.949 4.470 -0.006 0.000 0.303 347 S C -0.422 174.195 174.600 0.028 0.000 1.099 347 S CA -1.047 57.191 58.200 0.064 0.000 1.077 347 S CB 1.581 64.785 63.200 0.007 0.000 1.031 347 S HN 0.662 nan 8.310 nan 0.000 0.487 348 S N 2.267 117.964 115.700 -0.004 0.000 2.508 348 S HA 0.732 5.198 4.470 -0.006 0.000 0.284 348 S C -0.311 174.232 174.600 -0.095 0.000 1.192 348 S CA -0.299 57.859 58.200 -0.070 0.000 1.070 348 S CB 1.083 64.223 63.200 -0.100 0.000 1.004 348 S HN 0.602 nan 8.310 nan 0.000 0.493 349 T N 2.183 116.673 114.554 -0.107 0.000 2.896 349 T HA 0.705 5.051 4.350 -0.006 0.000 0.297 349 T C -1.119 173.535 174.700 -0.077 0.000 1.108 349 T CA -0.569 61.481 62.100 -0.083 0.000 1.004 349 T CB 1.890 70.707 68.868 -0.086 0.000 1.159 349 T HN 0.771 nan 8.240 nan 0.000 0.499 350 S N 0.780 116.479 115.700 -0.001 0.000 2.569 350 S HA 0.519 4.985 4.470 -0.006 0.000 0.280 350 S C 0.307 174.988 174.600 0.135 0.000 1.111 350 S CA -0.643 57.578 58.200 0.035 0.000 0.887 350 S CB 1.099 64.334 63.200 0.058 0.000 1.095 350 S HN 0.441 nan 8.310 nan 0.000 0.476 351 L N 2.417 123.732 121.223 0.153 0.000 2.291 351 L HA 0.270 4.607 4.340 -0.006 0.000 0.214 351 L C 0.831 177.864 176.870 0.272 0.000 1.120 351 L CA 1.486 56.459 54.840 0.222 0.000 0.799 351 L CB -0.746 41.417 42.059 0.174 0.000 0.925 351 L HN 0.575 nan 8.230 nan 0.000 0.446 352 K N -0.747 119.759 120.400 0.177 0.000 2.258 352 K HA 0.090 4.406 4.320 -0.006 0.000 0.284 352 K C 1.482 178.077 176.600 -0.008 0.000 1.051 352 K CA 0.336 56.675 56.287 0.087 0.000 0.923 352 K CB 1.071 33.612 32.500 0.069 0.000 1.046 352 K HN 0.066 nan 8.250 nan 0.000 0.474 353 S N 1.419 116.908 115.700 -0.351 0.000 2.423 353 S HA -0.091 4.376 4.470 -0.006 0.000 0.231 353 S C 0.689 175.160 174.600 -0.215 0.000 1.014 353 S CA 0.794 58.540 58.200 -0.758 0.000 0.965 353 S CB 0.089 62.597 63.200 -1.153 0.000 0.785 353 S HN 0.533 nan 8.310 nan 0.000 0.495 354 T N 3.001 117.498 114.554 -0.094 0.000 3.583 354 T HA 0.401 4.748 4.350 -0.006 0.000 0.266 354 T C -3.097 171.641 174.700 0.064 0.000 1.296 354 T CA -1.109 60.994 62.100 0.006 0.000 1.668 354 T CB 1.271 70.124 68.868 -0.025 0.000 0.832 354 T HN 0.155 nan 8.240 nan 0.000 0.649 355 P HA 0.078 nan 4.420 nan 0.000 0.264 355 P C 1.191 178.558 177.300 0.111 0.000 1.193 355 P CA 0.096 63.294 63.100 0.163 0.000 0.763 355 P CB 0.673 32.569 31.700 0.326 0.000 0.810 356 S N 1.099 116.816 115.700 0.029 0.000 2.400 356 S HA -0.182 4.285 4.470 -0.006 0.000 0.232 356 S C 1.730 176.279 174.600 -0.084 0.000 1.025 356 S CA 1.571 59.762 58.200 -0.014 0.000 0.993 356 S CB -1.141 62.046 63.200 -0.021 0.000 0.808 356 S HN 0.384 nan 8.310 nan 0.000 0.478 357 S N 1.052 116.627 115.700 -0.208 0.000 2.442 357 S HA 0.124 4.590 4.470 -0.006 0.000 0.236 357 S C 0.613 174.850 174.600 -0.605 0.000 1.007 357 S CA 0.901 58.818 58.200 -0.471 0.000 0.965 357 S CB -0.415 62.332 63.200 -0.755 0.000 0.773 357 S HN 0.705 nan 8.310 nan 0.000 0.504 358 F N 0.876 120.846 119.950 0.034 0.000 2.708 358 F HA 0.224 4.748 4.527 -0.005 0.000 0.300 358 F C 1.921 177.741 175.800 0.034 0.000 1.118 358 F CA -0.314 57.712 58.000 0.043 0.000 1.307 358 F CB -0.127 38.907 39.000 0.056 0.000 0.986 358 F HN 0.122 nan 8.300 nan 0.000 0.522 359 S N 0.108 115.871 115.700 0.105 0.000 2.399 359 S HA -0.185 4.282 4.470 -0.006 0.000 0.231 359 S C 1.608 176.245 174.600 0.061 0.000 1.022 359 S CA 1.026 59.267 58.200 0.068 0.000 0.983 359 S CB -0.255 62.957 63.200 0.021 0.000 0.803 359 S HN 0.436 nan 8.310 nan 0.000 0.480 360 K N 1.343 121.785 120.400 0.070 0.000 2.404 360 K HA 0.260 4.576 4.320 -0.006 0.000 0.194 360 K C -0.286 176.369 176.600 0.093 0.000 1.023 360 K CA -0.077 56.245 56.287 0.059 0.000 1.094 360 K CB 0.294 32.822 32.500 0.045 0.000 0.841 360 K HN 0.229 nan 8.250 nan 0.000 0.523 361 S N 1.315 117.101 115.700 0.142 0.000 2.448 361 S HA 0.198 4.665 4.470 -0.006 0.000 0.279 361 S C 0.750 175.413 174.600 0.105 0.000 1.195 361 S CA -0.323 57.984 58.200 0.179 0.000 1.051 361 S CB 1.121 64.460 63.200 0.232 0.000 0.948 361 S HN 0.229 nan 8.310 nan 0.000 0.493 362 R N 1.391 121.927 120.500 0.059 0.000 2.240 362 R HA 0.113 4.449 4.340 -0.006 0.000 0.203 362 R C -0.550 175.504 176.300 -0.411 0.000 1.011 362 R CA 0.717 56.694 56.100 -0.204 0.000 1.007 362 R CB 0.081 30.168 30.300 -0.355 0.000 0.911 362 R HN 0.489 nan 8.270 nan 0.000 0.468 363 F N 1.083 121.009 119.950 -0.040 0.000 2.293 363 F HA 0.356 4.880 4.527 -0.005 0.000 0.370 363 F C -0.078 175.622 175.800 -0.166 0.000 1.090 363 F CA -0.791 57.121 58.000 -0.147 0.000 1.133 363 F CB 0.753 39.736 39.000 -0.028 0.000 1.360 363 F HN -0.206 nan 8.300 nan 0.000 0.489 364 I N 4.143 124.639 120.570 -0.124 0.000 2.310 364 I HA 0.200 4.367 4.170 -0.006 0.000 0.287 364 I C -0.605 175.468 176.117 -0.074 0.000 1.073 364 I CA -0.498 60.776 61.300 -0.045 0.000 1.216 364 I CB 0.110 38.060 38.000 -0.083 0.000 1.415 364 I HN 0.305 nan 8.210 nan 0.000 0.480 365 F N 5.149 125.164 119.950 0.107 0.000 2.506 365 F HA 0.211 4.734 4.527 -0.006 0.000 0.371 365 F C 1.135 176.948 175.800 0.021 0.000 1.078 365 F CA -0.149 57.867 58.000 0.025 0.000 1.195 365 F CB 0.359 39.319 39.000 -0.067 0.000 1.099 365 F HN 0.416 nan 8.300 nan 0.000 0.548 366 R N 4.621 125.202 120.500 0.135 0.000 2.280 366 R HA 0.381 4.718 4.340 -0.006 0.000 0.326 366 R C -1.583 174.644 176.300 -0.122 0.000 1.080 366 R CA -0.702 55.365 56.100 -0.055 0.000 1.002 366 R CB 0.067 30.450 30.300 0.137 0.000 1.136 366 R HN 0.427 nan 8.270 nan 0.000 0.509 367 L N 4.410 125.474 121.223 -0.267 0.000 2.260 367 L HA 0.353 4.689 4.340 -0.006 0.000 0.289 367 L C 0.480 177.263 176.870 -0.146 0.000 1.057 367 L CA -0.120 54.555 54.840 -0.275 0.000 0.811 367 L CB 1.079 42.828 42.059 -0.517 0.000 1.184 367 L HN 0.524 nan 8.230 nan 0.000 0.429 368 R N 4.646 125.168 120.500 0.037 0.000 2.288 368 R HA 0.295 4.632 4.340 -0.006 0.000 0.330 368 R C -0.897 175.478 176.300 0.124 0.000 1.069 368 R CA -0.358 55.781 56.100 0.064 0.000 0.941 368 R CB 0.142 30.512 30.300 0.117 0.000 0.998 368 R HN 0.559 nan 8.270 nan 0.000 0.452 369 L N 3.967 125.223 121.223 0.055 0.000 2.268 369 L HA 0.206 4.542 4.340 -0.006 0.000 0.289 369 L C 0.354 177.268 176.870 0.073 0.000 1.064 369 L CA -0.314 54.586 54.840 0.099 0.000 0.824 369 L CB 1.407 43.504 42.059 0.063 0.000 1.202 369 L HN 0.598 nan 8.230 nan 0.000 0.433 370 S N 2.159 117.907 115.700 0.080 0.000 2.576 370 S HA 0.019 4.486 4.470 -0.006 0.000 0.276 370 S C 0.229 174.871 174.600 0.070 0.000 1.339 370 S CA -0.424 57.808 58.200 0.054 0.000 1.039 370 S CB 0.784 64.002 63.200 0.030 0.000 0.902 370 S HN 0.594 nan 8.310 nan 0.000 0.516 371 E N 0.751 120.991 120.200 0.067 0.000 2.465 371 E HA 0.247 4.594 4.350 -0.006 0.000 0.260 371 E C 1.095 177.736 176.600 0.068 0.000 0.980 371 E CA 0.724 57.175 56.400 0.084 0.000 0.927 371 E CB -0.065 29.677 29.700 0.070 0.000 0.934 371 E HN 0.892 nan 8.360 nan 0.000 0.459 372 G N 2.514 111.363 108.800 0.082 0.000 2.175 372 G HA2 -0.299 3.658 3.960 -0.006 0.000 0.244 372 G HA3 -0.299 3.658 3.960 -0.006 0.000 0.244 372 G C 0.313 175.251 174.900 0.064 0.000 0.982 372 G CA 0.018 45.157 45.100 0.064 0.000 0.641 372 G HN 0.910 nan 8.290 nan 0.000 0.527 373 A N 0.844 123.710 122.820 0.076 0.000 2.498 373 A HA 0.516 4.832 4.320 -0.006 0.000 0.239 373 A C 0.670 178.303 177.584 0.081 0.000 1.068 373 A CA 0.346 52.423 52.037 0.067 0.000 0.766 373 A CB 0.132 19.184 19.000 0.087 0.000 1.003 373 A HN 0.695 nan 8.150 nan 0.000 0.497 374 I N 2.478 123.082 120.570 0.056 0.000 2.281 374 I HA 0.535 4.701 4.170 -0.006 0.000 0.293 374 I C 0.855 177.011 176.117 0.065 0.000 1.085 374 I CA 0.546 61.886 61.300 0.067 0.000 1.257 374 I CB -0.599 37.431 38.000 0.050 0.000 1.430 374 I HN 0.772 nan 8.210 nan 0.000 0.489 375 G N 4.109 112.947 108.800 0.063 0.000 2.466 375 G HA2 0.751 4.707 3.960 -0.006 0.000 0.291 375 G HA3 0.751 4.707 3.960 -0.006 0.000 0.291 375 G C -2.134 172.713 174.900 -0.087 0.000 1.460 375 G CA -0.265 44.835 45.100 0.000 0.000 0.791 375 G HN 0.717 nan 8.290 nan 0.000 0.505 376 A N -0.628 122.021 122.820 -0.285 0.000 2.549 376 A HA 0.749 5.065 4.320 -0.006 0.000 0.297 376 A C -1.645 175.490 177.584 -0.750 0.000 1.061 376 A CA -0.637 50.952 52.037 -0.746 0.000 0.690 376 A CB 1.633 20.113 19.000 -0.867 0.000 1.287 376 A HN 1.712 nan 8.150 nan 0.000 0.402 377 F N 2.920 122.019 119.950 -1.420 0.000 2.427 377 F HA 0.495 5.019 4.527 -0.006 0.000 0.352 377 F C 0.090 175.707 175.800 -0.305 0.000 1.100 377 F CA -1.012 56.628 58.000 -0.600 0.000 1.191 377 F CB 0.656 39.502 39.000 -0.258 0.000 1.128 377 F HN 0.367 nan 8.300 nan 0.000 0.533 378 I N 8.320 128.645 120.570 -0.408 0.000 2.293 378 I HA 0.009 4.176 4.170 -0.006 0.000 0.299 378 I C -0.812 175.493 176.117 0.314 0.000 1.153 378 I CA -0.003 61.237 61.300 -0.100 0.000 1.302 378 I CB -1.481 36.237 38.000 -0.470 0.000 1.460 378 I HN 0.538 nan 8.210 nan 0.000 0.552 379 Y N 3.509 124.123 120.300 0.523 0.000 2.425 379 Y HA 0.612 5.159 4.550 -0.006 0.000 0.344 379 Y C 0.957 177.043 175.900 0.310 0.000 0.969 379 Y CA -0.098 58.291 58.100 0.481 0.000 1.052 379 Y CB 2.102 40.843 38.460 0.469 0.000 1.215 379 Y HN 0.693 nan 8.280 nan 0.000 0.451 380 G N 3.423 112.028 108.800 -0.324 0.000 2.157 380 G HA2 -0.279 3.677 3.960 -0.006 0.000 0.239 380 G HA3 -0.279 3.677 3.960 -0.006 0.000 0.239 380 G C -0.599 174.116 174.900 -0.309 0.000 0.982 380 G CA -0.165 44.757 45.100 -0.297 0.000 0.650 380 G HN 0.463 nan 8.290 nan 0.000 0.527 381 F N 2.432 122.428 119.950 0.076 0.000 2.404 381 F HA 0.573 5.096 4.527 -0.005 0.000 0.354 381 F C 1.118 177.079 175.800 0.270 0.000 1.122 381 F CA -0.553 57.568 58.000 0.202 0.000 1.080 381 F CB 1.711 40.842 39.000 0.218 0.000 1.131 381 F HN 0.046 nan 8.300 nan 0.000 0.471 382 S N 2.024 117.928 115.700 0.339 0.000 2.558 382 S HA 0.346 4.812 4.470 -0.006 0.000 0.293 382 S C 1.106 175.790 174.600 0.140 0.000 1.292 382 S CA 0.435 58.747 58.200 0.187 0.000 1.063 382 S CB 0.416 63.685 63.200 0.115 0.000 0.831 382 S HN 1.182 nan 8.310 nan 0.000 0.499 383 G N 1.548 110.332 108.800 -0.026 0.000 2.175 383 G HA2 -0.241 3.715 3.960 -0.006 0.000 0.244 383 G HA3 -0.241 3.715 3.960 -0.006 0.000 0.244 383 G C 0.073 174.702 174.900 -0.453 0.000 0.982 383 G CA -0.195 44.754 45.100 -0.251 0.000 0.641 383 G HN 0.665 nan 8.290 nan 0.000 0.527 384 F N 0.858 120.869 119.950 0.102 0.000 2.855 384 F HA 0.409 4.932 4.527 -0.006 0.000 0.317 384 F C 1.813 177.641 175.800 0.047 0.000 1.169 384 F CA -0.264 57.769 58.000 0.056 0.000 1.299 384 F CB 0.577 39.592 39.000 0.024 0.000 0.962 384 F HN 0.038 nan 8.300 nan 0.000 0.506 385 Q N 0.930 120.812 119.800 0.137 0.000 1.914 385 Q HA -0.243 4.093 4.340 -0.006 0.000 0.222 385 Q C 1.020 177.101 176.000 0.136 0.000 1.031 385 Q CA 2.186 58.052 55.803 0.105 0.000 0.886 385 Q CB -0.204 28.570 28.738 0.061 0.000 0.982 385 Q HN 0.273 nan 8.270 nan 0.000 0.417 386 D N 0.577 121.048 120.400 0.118 0.000 2.519 386 D HA 0.053 4.689 4.640 -0.006 0.000 0.238 386 D C -0.542 175.838 176.300 0.133 0.000 1.192 386 D CA 0.180 54.251 54.000 0.120 0.000 0.835 386 D CB -0.026 40.826 40.800 0.087 0.000 0.975 386 D HN 0.280 nan 8.370 nan 0.000 0.490 387 E N 0.214 120.506 120.200 0.154 0.000 2.222 387 E HA 0.277 4.624 4.350 -0.006 0.000 0.267 387 E C -0.096 176.560 176.600 0.093 0.000 0.963 387 E CA -0.404 56.065 56.400 0.114 0.000 0.837 387 E CB 1.372 31.138 29.700 0.109 0.000 1.183 387 E HN -0.078 nan 8.360 nan 0.000 0.403 388 Q N 1.699 121.497 119.800 -0.004 0.000 2.805 388 Q HA 0.148 4.485 4.340 -0.006 0.000 0.360 388 Q C -1.160 174.633 176.000 -0.347 0.000 0.832 388 Q CA -0.132 55.660 55.803 -0.018 0.000 1.020 388 Q CB 1.172 30.055 28.738 0.241 0.000 1.444 388 Q HN 0.419 nan 8.270 nan 0.000 0.391 389 E N 1.648 121.461 120.200 -0.645 0.000 2.259 389 E HA 0.329 4.676 4.350 -0.006 0.000 0.281 389 E C -0.886 175.319 176.600 -0.658 0.000 1.027 389 E CA -0.363 55.731 56.400 -0.510 0.000 0.838 389 E CB 0.826 30.261 29.700 -0.441 0.000 1.066 389 E HN 0.340 nan 8.360 nan 0.000 0.401 390 I N 5.404 125.767 120.570 -0.345 0.000 2.339 390 I HA 0.187 4.354 4.170 -0.006 0.000 0.290 390 I C -0.625 175.369 176.117 -0.206 0.000 0.994 390 I CA -0.932 60.218 61.300 -0.250 0.000 1.191 390 I CB 1.265 39.219 38.000 -0.076 0.000 1.343 390 I HN 0.444 nan 8.210 nan 0.000 0.458 391 L N 8.328 129.412 121.223 -0.231 0.000 2.282 391 L HA 0.533 4.869 4.340 -0.006 0.000 0.288 391 L C -0.822 175.993 176.870 -0.091 0.000 1.033 391 L CA -0.017 54.721 54.840 -0.169 0.000 0.807 391 L CB 0.870 42.781 42.059 -0.247 0.000 1.209 391 L HN 0.433 nan 8.230 nan 0.000 0.423 392 L N 3.916 125.135 121.223 -0.006 0.000 2.343 392 L HA 0.446 4.782 4.340 -0.006 0.000 0.275 392 L C 0.351 177.296 176.870 0.126 0.000 1.056 392 L CA -0.904 53.969 54.840 0.056 0.000 0.804 392 L CB 1.231 43.349 42.059 0.098 0.000 1.203 392 L HN 0.657 nan 8.230 nan 0.000 0.440 393 N N 2.182 120.953 118.700 0.119 0.000 2.395 393 N HA -0.030 4.707 4.740 -0.006 0.000 0.246 393 N C -0.483 175.007 175.510 -0.033 0.000 1.246 393 N CA -0.041 53.102 53.050 0.155 0.000 0.879 393 N CB 0.590 39.118 38.487 0.068 0.000 1.098 393 N HN 0.506 nan 8.380 nan 0.000 0.444 394 K N 2.031 122.202 120.400 -0.382 0.000 2.397 394 K HA -0.024 4.293 4.320 -0.006 0.000 0.265 394 K C -0.262 176.171 176.600 -0.277 0.000 0.982 394 K CA -0.117 55.838 56.287 -0.553 0.000 0.931 394 K CB 0.238 32.128 32.500 -1.016 0.000 0.943 394 K HN 0.602 nan 8.250 nan 0.000 0.501 395 N N -0.439 118.127 118.700 -0.223 0.000 2.714 395 N HA -0.157 4.580 4.740 -0.006 0.000 0.250 395 N C -1.182 174.240 175.510 -0.147 0.000 1.117 395 N CA 1.102 54.056 53.050 -0.159 0.000 0.719 395 N CB -1.446 36.953 38.487 -0.147 0.000 1.081 395 N HN 0.566 nan 8.380 nan 0.000 0.557 396 S N 0.973 116.590 115.700 -0.139 0.000 2.416 396 S HA 0.199 4.665 4.470 -0.006 0.000 0.302 396 S C 0.452 174.898 174.600 -0.257 0.000 1.120 396 S CA -0.139 57.937 58.200 -0.206 0.000 1.067 396 S CB 0.576 63.704 63.200 -0.119 0.000 1.057 396 S HN 0.121 nan 8.310 nan 0.000 0.518 397 T N 4.767 119.130 114.554 -0.320 0.000 2.832 397 T HA 0.419 4.766 4.350 -0.006 0.000 0.296 397 T C -0.432 174.012 174.700 -0.427 0.000 0.968 397 T CA -0.018 61.940 62.100 -0.237 0.000 1.107 397 T CB 0.010 68.792 68.868 -0.143 0.000 0.916 397 T HN 0.303 nan 8.240 nan 0.000 0.517 398 F N 2.009 121.937 119.950 -0.037 0.000 2.507 398 F HA 0.458 4.981 4.527 -0.006 0.000 0.325 398 F C 0.441 176.289 175.800 0.080 0.000 1.116 398 F CA -1.089 56.914 58.000 0.006 0.000 0.930 398 F CB 1.877 40.846 39.000 -0.051 0.000 1.146 398 F HN 0.326 nan 8.300 nan 0.000 0.447 399 K N 4.701 125.278 120.400 0.294 0.000 2.240 399 K HA 0.548 4.864 4.320 -0.006 0.000 0.271 399 K C -0.666 176.148 176.600 0.355 0.000 1.018 399 K CA -0.448 56.002 56.287 0.272 0.000 0.874 399 K CB 0.722 33.339 32.500 0.194 0.000 1.098 399 K HN 0.634 nan 8.250 nan 0.000 0.458 400 I N 6.241 127.008 120.570 0.329 0.000 2.556 400 I HA 0.023 4.190 4.170 -0.006 0.000 0.284 400 I C 0.644 176.935 176.117 0.289 0.000 1.114 400 I CA -0.033 61.431 61.300 0.275 0.000 1.418 400 I CB 0.316 38.478 38.000 0.271 0.000 1.394 400 I HN 0.706 nan 8.210 nan 0.000 0.552 401 F N 4.333 124.389 119.950 0.176 0.000 2.728 401 F HA 0.517 5.040 4.527 -0.006 0.000 0.314 401 F C 0.482 176.420 175.800 0.230 0.000 1.094 401 F CA -0.570 57.533 58.000 0.172 0.000 1.217 401 F CB 0.299 39.359 39.000 0.099 0.000 1.056 401 F HN 0.304 nan 8.300 nan 0.000 0.577 402 R N 0.854 121.238 120.500 -0.192 0.000 2.644 402 R HA 0.594 4.931 4.340 -0.006 0.000 0.257 402 R C -2.342 173.908 176.300 -0.084 0.000 1.082 402 R CA -0.598 55.474 56.100 -0.045 0.000 0.927 402 R CB 1.828 32.158 30.300 0.050 0.000 1.258 402 R HN 0.245 nan 8.270 nan 0.000 0.459 403 I N 2.120 122.688 120.570 -0.004 0.000 2.466 403 I HA 0.347 4.514 4.170 -0.006 0.000 0.289 403 I C -0.680 175.430 176.117 -0.012 0.000 1.026 403 I CA -0.603 60.688 61.300 -0.014 0.000 1.078 403 I CB 2.608 40.626 38.000 0.029 0.000 1.249 403 I HN 0.481 nan 8.210 nan 0.000 0.429 404 T N 6.773 121.301 114.554 -0.043 0.000 2.791 404 T HA 0.404 4.750 4.350 -0.006 0.000 0.288 404 T C -2.635 171.975 174.700 -0.151 0.000 0.999 404 T CA -1.432 60.649 62.100 -0.031 0.000 0.952 404 T CB 1.445 70.389 68.868 0.127 0.000 0.938 404 T HN 0.256 nan 8.240 nan 0.000 0.444 405 P HA 0.404 nan 4.420 nan 0.000 0.276 405 P C -0.547 176.646 177.300 -0.178 0.000 1.230 405 P CA -0.437 62.526 63.100 -0.227 0.000 0.776 405 P CB 0.495 32.080 31.700 -0.192 0.000 0.888 406 I N -1.226 119.213 120.570 -0.219 0.000 3.239 406 I HA 0.644 4.811 4.170 -0.006 0.000 0.314 406 I C -0.734 175.306 176.117 -0.129 0.000 1.126 406 I CA -0.958 60.244 61.300 -0.163 0.000 0.973 406 I CB 2.271 40.144 38.000 -0.213 0.000 1.252 406 I HN -0.008 nan 8.210 nan 0.000 0.463 407 T N 1.761 116.265 114.554 -0.085 0.000 3.053 407 T HA 0.264 4.611 4.350 -0.006 0.000 0.363 407 T C -0.151 174.509 174.700 -0.067 0.000 1.239 407 T CA -0.306 61.759 62.100 -0.058 0.000 1.071 407 T CB 0.456 69.318 68.868 -0.010 0.000 1.089 407 T HN 0.631 nan 8.240 nan 0.000 0.527 408 S N 2.701 118.357 115.700 -0.073 0.000 2.549 408 S HA 0.346 4.812 4.470 -0.006 0.000 0.283 408 S C 0.239 174.811 174.600 -0.047 0.000 1.320 408 S CA -0.596 57.566 58.200 -0.063 0.000 1.058 408 S CB -0.153 63.018 63.200 -0.050 0.000 0.882 408 S HN 0.456 nan 8.310 nan 0.000 0.498 409 I N 6.301 126.839 120.570 -0.054 0.000 2.325 409 I HA 0.255 4.422 4.170 -0.006 0.000 0.291 409 I C 0.650 176.756 176.117 -0.019 0.000 1.019 409 I CA 0.163 61.449 61.300 -0.023 0.000 1.302 409 I CB 1.177 39.167 38.000 -0.016 0.000 1.401 409 I HN 0.635 nan 8.210 nan 0.000 0.485 410 I N 4.962 125.527 120.570 -0.008 0.000 2.556 410 I HA 0.084 4.251 4.170 -0.006 0.000 0.251 410 I C 0.698 176.812 176.117 -0.004 0.000 1.105 410 I CA 0.754 62.049 61.300 -0.007 0.000 1.436 410 I CB -0.139 37.857 38.000 -0.006 0.000 1.139 410 I HN 0.857 nan 8.210 nan 0.000 0.438 411 N N -1.505 117.194 118.700 -0.000 0.000 3.308 411 N HA 0.103 4.839 4.740 -0.006 0.000 0.276 411 N C 0.613 176.126 175.510 0.005 0.000 1.533 411 N CA -0.660 52.391 53.050 0.001 0.000 0.878 411 N CB 0.703 39.188 38.487 -0.003 0.000 1.566 411 N HN -0.228 nan 8.380 nan 0.000 0.546 412 R N -0.349 120.152 120.500 0.002 0.000 2.178 412 R HA -0.103 4.234 4.340 -0.006 0.000 0.257 412 R C 1.074 177.373 176.300 -0.001 0.000 1.163 412 R CA 2.413 58.513 56.100 -0.000 0.000 0.981 412 R CB -0.989 29.308 30.300 -0.005 0.000 0.878 412 R HN 0.458 nan 8.270 nan 0.000 0.454 413 V N -0.413 119.500 119.914 -0.001 0.000 3.427 413 V HA 0.301 4.417 4.120 -0.006 0.000 0.305 413 V C -0.748 175.346 176.094 -0.001 0.000 1.412 413 V CA 0.544 62.842 62.300 -0.003 0.000 1.086 413 V CB 0.538 32.358 31.823 -0.006 0.000 0.964 413 V HN 0.346 nan 8.190 nan 0.000 0.439 414 T N 2.093 116.648 114.554 0.001 0.000 2.928 414 T HA 0.520 4.867 4.350 -0.006 0.000 0.296 414 T C -0.834 173.867 174.700 0.002 0.000 1.000 414 T CA -0.503 61.597 62.100 -0.001 0.000 0.989 414 T CB 1.831 70.696 68.868 -0.004 0.000 1.005 414 T HN 0.253 nan 8.240 nan 0.000 0.442 415 K N 2.498 122.898 120.400 0.000 0.000 2.443 415 K HA 0.769 5.085 4.320 -0.006 0.000 0.251 415 K C -1.087 175.506 176.600 -0.012 0.000 0.972 415 K CA -1.034 55.252 56.287 -0.001 0.000 0.833 415 K CB 3.064 35.572 32.500 0.012 0.000 1.317 415 K HN 0.485 nan 8.250 nan 0.000 0.441 416 M N 1.196 120.783 119.600 -0.022 0.000 2.284 416 M HA 0.181 4.657 4.480 -0.006 0.000 0.281 416 M C -1.406 174.865 176.300 -0.049 0.000 1.083 416 M CA -0.371 54.910 55.300 -0.032 0.000 0.965 416 M CB 2.328 34.910 32.600 -0.030 0.000 1.717 416 M HN 0.516 nan 8.290 nan 0.000 0.479 417 T N 4.928 119.456 114.554 -0.044 0.000 2.784 417 T HA 0.250 4.596 4.350 -0.006 0.000 0.291 417 T C -0.337 174.299 174.700 -0.108 0.000 0.942 417 T CA 0.120 62.178 62.100 -0.071 0.000 1.161 417 T CB 0.255 69.100 68.868 -0.038 0.000 0.885 417 T HN 0.605 nan 8.240 nan 0.000 0.534 418 Q N 1.249 120.923 119.800 -0.210 0.000 2.633 418 Q HA 0.774 5.111 4.340 -0.006 0.000 0.292 418 Q C -0.848 174.865 176.000 -0.478 0.000 1.089 418 Q CA -1.267 54.351 55.803 -0.308 0.000 0.811 418 Q CB 2.260 30.856 28.738 -0.237 0.000 1.472 418 Q HN 0.563 nan 8.270 nan 0.000 0.464 419 V N -2.163 117.418 119.914 -0.555 0.000 2.588 419 V HA 0.583 4.700 4.120 -0.006 0.000 0.304 419 V C -0.565 175.280 176.094 -0.414 0.000 1.042 419 V CA -0.900 61.090 62.300 -0.517 0.000 0.877 419 V CB 1.573 33.032 31.823 -0.607 0.000 0.996 419 V HN 0.486 nan 8.190 nan 0.000 0.425 420 V N 6.174 125.844 119.914 -0.407 0.000 2.368 420 V HA 0.419 4.536 4.120 -0.006 0.000 0.266 420 V C 0.195 176.156 176.094 -0.221 0.000 1.045 420 V CA -0.107 61.937 62.300 -0.428 0.000 0.899 420 V CB 0.881 32.247 31.823 -0.761 0.000 1.006 420 V HN 0.787 nan 8.190 nan 0.000 0.470 421 I N 4.387 124.841 120.570 -0.194 0.000 2.307 421 I HA 0.277 4.443 4.170 -0.006 0.000 0.287 421 I C -0.031 176.044 176.117 -0.070 0.000 1.054 421 I CA -0.333 60.883 61.300 -0.140 0.000 1.218 421 I CB 0.780 38.612 38.000 -0.280 0.000 1.398 421 I HN 0.484 nan 8.210 nan 0.000 0.475 422 D N 6.650 126.939 120.400 -0.185 0.000 2.343 422 D HA 0.477 5.113 4.640 -0.006 0.000 0.255 422 D C -0.163 175.885 176.300 -0.419 0.000 1.187 422 D CA 0.364 54.123 54.000 -0.400 0.000 0.875 422 D CB 1.695 41.954 40.800 -0.902 0.000 1.136 422 D HN 0.597 nan 8.370 nan 0.000 0.469 423 A N 3.009 125.826 122.820 -0.005 0.000 2.515 423 A HA 0.621 4.937 4.320 -0.006 0.000 0.298 423 A C -0.706 177.162 177.584 0.472 0.000 1.059 423 A CA -0.842 51.364 52.037 0.283 0.000 0.698 423 A CB 1.685 20.858 19.000 0.287 0.000 1.289 423 A HN 0.545 nan 8.150 nan 0.000 0.404 424 E N 0.613 121.163 120.200 0.583 0.000 2.343 424 E HA 0.626 4.973 4.350 -0.006 0.000 0.270 424 E C 0.157 176.991 176.600 0.390 0.000 0.895 424 E CA -0.923 55.758 56.400 0.468 0.000 0.767 424 E CB 1.667 31.496 29.700 0.215 0.000 1.248 424 E HN 0.860 nan 8.360 nan 0.000 0.440 425 G N 2.037 110.923 108.800 0.144 0.000 2.335 425 G HA2 0.318 4.275 3.960 -0.006 0.000 0.268 425 G HA3 0.318 4.275 3.960 -0.006 0.000 0.268 425 G C -0.453 174.354 174.900 -0.154 0.000 1.228 425 G CA -0.240 44.657 45.100 -0.338 0.000 0.968 425 G HN 0.468 nan 8.290 nan 0.000 0.459 426 I N 0.000 120.479 120.570 -0.151 0.000 2.984 426 I HA 0.000 4.167 4.170 -0.006 0.000 0.288 426 I CA 0.000 61.257 61.300 -0.072 0.000 1.566 426 I CB 0.000 37.990 38.000 -0.017 0.000 1.214 426 I HN 0.000 nan 8.210 nan 0.000 0.494