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 1xua_1_B DATA FIRST_RESID 0 DATA SEQUENCE HMHNYVIIDA FASVPLEGNP VAVFFDADDL PPAQMQRIAR EMNLSESTFV DATA SEQUENCE LKPRNGGDAL IRIFTPVNEL PFAGHPLLGT AIALGAHTDN HRLYLETQMG DATA SEQUENCE TIAFELERQN GSVIAASMDQ PIPTWTALGR DAELLKALGI SDSTFPIEIY DATA SEQUENCE HNGPRHVFVG LPSIDALSAL HPDHRALSNF HDMAINCFAG AGRRWRSRMF DATA SEQUENCE SPAYGVVEDA ATGSAAGPLA IHLARHGQIE FGQPVEILQG VEIGRPSLMF DATA SEQUENCE AKAEGRAEQL TRVEVSGNGV TFGRGTIVL 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.316 175.328 -0.019 0.000 0.993 0 H CA 0.000 56.042 56.048 -0.010 0.000 1.023 0 H CB 0.000 29.798 29.762 0.059 0.000 1.292 1 M N 1.919 121.498 119.600 -0.035 0.000 2.520 1 M HA 0.355 4.857 4.480 0.037 0.000 0.283 1 M C -1.296 174.837 176.300 -0.278 0.000 1.237 1 M CA -0.510 54.781 55.300 -0.016 0.000 0.885 1 M CB 3.254 35.866 32.600 0.020 0.000 1.727 1 M HN 0.579 nan 8.290 nan 0.000 0.468 2 H N 0.446 119.655 119.070 0.232 0.000 2.759 2 H HA 0.446 5.025 4.556 0.038 0.000 0.354 2 H C -1.066 174.473 175.328 0.352 0.000 1.074 2 H CA -0.844 55.388 56.048 0.306 0.000 1.226 2 H CB 1.285 31.267 29.762 0.368 0.000 1.648 2 H HN 0.456 nan 8.280 nan 0.000 0.529 3 N N 1.877 120.810 118.700 0.387 0.000 2.530 3 N HA 0.183 4.945 4.740 0.037 0.000 0.277 3 N C -0.801 174.894 175.510 0.308 0.000 1.168 3 N CA -0.257 52.975 53.050 0.305 0.000 0.979 3 N CB 1.075 39.714 38.487 0.254 0.000 1.141 3 N HN 0.605 nan 8.380 nan 0.000 0.459 4 Y N -2.385 117.907 120.300 -0.013 0.000 2.615 4 Y HA 0.793 5.365 4.550 0.038 0.000 0.341 4 Y C -1.243 174.529 175.900 -0.213 0.000 1.089 4 Y CA -1.129 56.715 58.100 -0.427 0.000 1.049 4 Y CB 0.825 38.656 38.460 -1.048 0.000 1.296 4 Y HN 0.138 nan 8.280 nan 0.000 0.470 5 V N 3.126 122.901 119.914 -0.231 0.000 2.925 5 V HA 0.435 4.577 4.120 0.037 0.000 0.311 5 V C -0.845 175.237 176.094 -0.020 0.000 1.104 5 V CA -0.876 61.361 62.300 -0.104 0.000 0.954 5 V CB 2.087 33.912 31.823 0.004 0.000 1.022 5 V HN 0.645 nan 8.190 nan 0.000 0.427 6 I N 5.046 125.661 120.570 0.075 0.000 2.307 6 I HA 0.407 4.600 4.170 0.037 0.000 0.289 6 I C -0.466 175.710 176.117 0.099 0.000 1.021 6 I CA -0.339 61.031 61.300 0.117 0.000 1.224 6 I CB 1.149 39.320 38.000 0.285 0.000 1.376 6 I HN 0.330 nan 8.210 nan 0.000 0.470 7 I N 5.271 125.856 120.570 0.026 0.000 2.336 7 I HA 0.235 4.427 4.170 0.037 0.000 0.292 7 I C 0.106 176.243 176.117 0.034 0.000 0.991 7 I CA -0.530 60.780 61.300 0.017 0.000 1.227 7 I CB 1.336 39.304 38.000 -0.053 0.000 1.366 7 I HN 0.363 nan 8.210 nan 0.000 0.466 8 D N 6.088 126.521 120.400 0.056 0.000 2.352 8 D HA 0.370 5.032 4.640 0.037 0.000 0.245 8 D C 0.336 176.660 176.300 0.039 0.000 1.224 8 D CA 0.037 54.066 54.000 0.048 0.000 0.879 8 D CB 1.419 42.247 40.800 0.047 0.000 1.057 8 D HN 0.573 nan 8.370 nan 0.000 0.491 9 A N 2.028 124.886 122.820 0.064 0.000 2.316 9 A HA 0.489 4.831 4.320 0.037 0.000 0.284 9 A C 0.029 177.667 177.584 0.089 0.000 1.115 9 A CA -0.424 51.596 52.037 -0.029 0.000 0.812 9 A CB 0.076 19.052 19.000 -0.040 0.000 1.064 9 A HN 0.513 nan 8.150 nan 0.000 0.489 10 F N -1.437 118.557 119.950 0.073 0.000 3.071 10 F HA -0.088 4.461 4.527 0.037 0.000 0.295 10 F C 0.659 176.482 175.800 0.038 0.000 0.919 10 F CA 1.151 59.184 58.000 0.056 0.000 1.050 10 F CB -1.780 37.232 39.000 0.019 0.000 1.040 10 F HN 1.206 nan 8.300 nan 0.000 0.692 11 A N -1.017 121.900 122.820 0.161 0.000 2.594 11 A HA 0.814 5.157 4.320 0.037 0.000 0.295 11 A C 0.490 178.126 177.584 0.087 0.000 1.071 11 A CA 0.104 52.209 52.037 0.112 0.000 0.685 11 A CB 1.288 20.336 19.000 0.081 0.000 1.285 11 A HN 0.097 nan 8.150 nan 0.000 0.405 12 S N -0.658 115.089 115.700 0.079 0.000 2.559 12 S HA 0.376 4.869 4.470 0.037 0.000 0.226 12 S C 0.087 174.718 174.600 0.052 0.000 1.000 12 S CA 0.640 58.878 58.200 0.064 0.000 0.948 12 S CB 0.049 63.290 63.200 0.069 0.000 0.870 12 S HN 1.686 nan 8.310 nan 0.000 0.497 13 V N -0.967 118.980 119.914 0.055 0.000 3.049 13 V HA 0.687 4.829 4.120 0.037 0.000 0.309 13 V C -3.287 172.849 176.094 0.070 0.000 1.148 13 V CA -3.013 59.320 62.300 0.056 0.000 0.990 13 V CB 1.662 33.514 31.823 0.048 0.000 1.039 13 V HN -0.210 nan 8.190 nan 0.000 0.430 14 P HA 0.382 nan 4.420 nan 0.000 0.269 14 P C 0.638 177.997 177.300 0.099 0.000 1.209 14 P CA 0.354 63.544 63.100 0.150 0.000 0.776 14 P CB 0.472 32.325 31.700 0.255 0.000 0.876 15 L N -2.540 118.701 121.223 0.030 0.000 5.044 15 L HA -0.223 4.139 4.340 0.037 0.000 0.412 15 L C 0.618 177.462 176.870 -0.044 0.000 0.971 15 L CA 0.997 55.802 54.840 -0.057 0.000 1.411 15 L CB -1.494 40.563 42.059 -0.005 0.000 1.884 15 L HN 0.470 nan 8.230 nan 0.000 0.631 16 E N -0.426 119.767 120.200 -0.011 0.000 2.303 16 E HA 0.640 5.012 4.350 0.037 0.000 0.254 16 E C 0.845 177.447 176.600 0.004 0.000 0.979 16 E CA -0.191 56.207 56.400 -0.004 0.000 0.843 16 E CB 1.374 31.085 29.700 0.017 0.000 1.245 16 E HN 0.121 nan 8.360 nan 0.000 0.413 17 G N 1.254 110.065 108.800 0.019 0.000 2.641 17 G HA2 -0.275 3.708 3.960 0.037 0.000 0.254 17 G HA3 -0.275 3.708 3.960 0.037 0.000 0.254 17 G C -0.410 174.494 174.900 0.008 0.000 1.315 17 G CA -0.099 45.032 45.100 0.053 0.000 0.907 17 G HN 0.478 nan 8.290 nan 0.000 0.572 18 N N 1.284 120.007 118.700 0.038 0.000 2.442 18 N HA 0.621 5.383 4.740 0.037 0.000 0.274 18 N C -2.683 172.878 175.510 0.085 0.000 1.002 18 N CA -1.705 51.313 53.050 -0.054 0.000 0.910 18 N CB 1.948 40.252 38.487 -0.305 0.000 1.244 18 N HN 0.277 nan 8.380 nan 0.000 0.492 19 P HA 0.083 nan 4.420 nan 0.000 0.271 19 P C -0.882 176.539 177.300 0.202 0.000 1.216 19 P CA -0.250 62.897 63.100 0.078 0.000 0.776 19 P CB 1.098 32.785 31.700 -0.021 0.000 0.881 20 V N 2.006 121.967 119.914 0.079 0.000 2.789 20 V HA 0.756 4.899 4.120 0.037 0.000 0.311 20 V C -1.112 174.930 176.094 -0.086 0.000 1.073 20 V CA -1.005 61.278 62.300 -0.028 0.000 0.921 20 V CB 1.848 33.534 31.823 -0.228 0.000 1.009 20 V HN 0.625 nan 8.190 nan 0.000 0.426 21 A N 5.897 128.645 122.820 -0.120 0.000 2.260 21 A HA 0.767 5.109 4.320 0.037 0.000 0.308 21 A C -0.779 176.556 177.584 -0.414 0.000 1.254 21 A CA -0.432 51.453 52.037 -0.253 0.000 0.874 21 A CB 1.084 19.939 19.000 -0.241 0.000 1.153 21 A HN 1.086 nan 8.150 nan 0.000 0.527 22 V N 3.531 123.112 119.914 -0.554 0.000 2.334 22 V HA 0.355 4.498 4.120 0.037 0.000 0.281 22 V C -0.975 174.559 176.094 -0.933 0.000 1.016 22 V CA -0.185 61.740 62.300 -0.625 0.000 0.832 22 V CB 0.405 31.908 31.823 -0.533 0.000 0.999 22 V HN 0.702 nan 8.190 nan 0.000 0.439 23 F N 4.838 124.414 119.950 -0.625 0.000 2.405 23 F HA 0.621 5.170 4.527 0.037 0.000 0.355 23 F C 0.097 175.724 175.800 -0.288 0.000 1.121 23 F CA -0.449 57.302 58.000 -0.415 0.000 1.112 23 F CB 0.913 39.718 39.000 -0.325 0.000 1.126 23 F HN 0.297 nan 8.300 nan 0.000 0.481 24 F N 1.669 121.785 119.950 0.277 0.000 2.370 24 F HA 0.239 4.789 4.527 0.038 0.000 0.324 24 F C 0.800 176.788 175.800 0.313 0.000 1.116 24 F CA -1.221 56.920 58.000 0.235 0.000 1.123 24 F CB 0.394 39.503 39.000 0.183 0.000 1.238 24 F HN 0.489 nan 8.300 nan 0.000 0.536 25 D N 0.749 121.421 120.400 0.454 0.000 2.697 25 D HA -0.196 4.466 4.640 0.037 0.000 0.235 25 D C 0.556 177.106 176.300 0.417 0.000 1.167 25 D CA 0.823 55.033 54.000 0.351 0.000 0.656 25 D CB -0.764 40.195 40.800 0.265 0.000 1.025 25 D HN 0.636 nan 8.370 nan 0.000 0.419 26 A N -0.243 122.787 122.820 0.351 0.000 2.307 26 A HA 0.120 4.462 4.320 0.037 0.000 0.218 26 A C 1.565 179.242 177.584 0.156 0.000 1.228 26 A CA 0.222 52.416 52.037 0.262 0.000 0.857 26 A CB 0.218 19.393 19.000 0.292 0.000 0.897 26 A HN 0.152 nan 8.150 nan 0.000 0.495 27 D N 1.207 121.714 120.400 0.177 0.000 2.182 27 D HA -0.175 4.488 4.640 0.037 0.000 0.201 27 D C 1.428 177.770 176.300 0.070 0.000 0.986 27 D CA 1.455 55.523 54.000 0.112 0.000 0.847 27 D CB 0.008 40.876 40.800 0.114 0.000 0.942 27 D HN 0.669 nan 8.370 nan 0.000 0.467 28 D N 0.595 121.057 120.400 0.105 0.000 2.371 28 D HA -0.112 4.551 4.640 0.037 0.000 0.221 28 D C 0.322 176.568 176.300 -0.089 0.000 0.986 28 D CA 0.196 54.213 54.000 0.028 0.000 0.899 28 D CB -0.192 40.656 40.800 0.081 0.000 0.902 28 D HN 0.251 nan 8.370 nan 0.000 0.530 29 L N 1.758 122.912 121.223 -0.116 0.000 2.278 29 L HA 0.324 4.686 4.340 0.037 0.000 0.287 29 L C -2.181 174.557 176.870 -0.220 0.000 1.072 29 L CA -2.026 52.672 54.840 -0.236 0.000 0.819 29 L CB 0.816 42.633 42.059 -0.403 0.000 1.176 29 L HN -0.277 nan 8.230 nan 0.000 0.435 30 P HA 0.082 nan 4.420 nan 0.000 0.269 30 P C -2.026 175.133 177.300 -0.236 0.000 1.209 30 P CA -1.271 61.729 63.100 -0.166 0.000 0.776 30 P CB 0.071 31.691 31.700 -0.135 0.000 0.876 31 P HA -0.232 nan 4.420 nan 0.000 0.216 31 P C 1.192 178.344 177.300 -0.246 0.000 1.150 31 P CA 1.926 64.939 63.100 -0.144 0.000 0.843 31 P CB -0.427 31.305 31.700 0.053 0.000 0.787 32 A N -0.301 122.415 122.820 -0.174 0.000 1.933 32 A HA -0.214 4.128 4.320 0.037 0.000 0.218 32 A C 2.366 179.792 177.584 -0.264 0.000 1.175 32 A CA 1.378 53.313 52.037 -0.170 0.000 0.628 32 A CB -1.117 17.819 19.000 -0.107 0.000 0.814 32 A HN 0.114 nan 8.150 nan 0.000 0.444 33 Q N -0.849 118.766 119.800 -0.308 0.000 2.123 33 Q HA -0.052 4.311 4.340 0.037 0.000 0.199 33 Q C 2.197 177.866 176.000 -0.551 0.000 0.966 33 Q CA 1.345 56.938 55.803 -0.349 0.000 0.845 33 Q CB -0.306 28.250 28.738 -0.302 0.000 0.907 33 Q HN 0.785 nan 8.270 nan 0.000 0.439 34 M N 0.274 119.374 119.600 -0.834 0.000 2.108 34 M HA -0.252 4.251 4.480 0.037 0.000 0.261 34 M C 2.230 177.782 176.300 -1.246 0.000 1.066 34 M CA 1.669 56.081 55.300 -1.481 0.000 1.107 34 M CB -0.334 31.020 32.600 -2.078 0.000 1.356 34 M HN 0.063 nan 8.290 nan 0.000 0.406 35 Q N 0.826 119.990 119.800 -1.059 0.000 2.084 35 Q HA -0.123 4.240 4.340 0.037 0.000 0.202 35 Q C 1.846 177.670 176.000 -0.294 0.000 0.978 35 Q CA 1.827 57.275 55.803 -0.592 0.000 0.844 35 Q CB -0.108 28.489 28.738 -0.235 0.000 0.898 35 Q HN 0.383 nan 8.270 nan 0.000 0.426 36 R N -0.516 119.812 120.500 -0.285 0.000 2.092 36 R HA -0.009 4.354 4.340 0.037 0.000 0.231 36 R C 2.310 178.512 176.300 -0.164 0.000 1.119 36 R CA 1.432 57.425 56.100 -0.179 0.000 0.970 36 R CB -0.297 29.904 30.300 -0.165 0.000 0.864 36 R HN 0.347 nan 8.270 nan 0.000 0.440 37 I N 0.441 120.868 120.570 -0.239 0.000 2.252 37 I HA -0.226 3.966 4.170 0.037 0.000 0.245 37 I C 2.560 178.627 176.117 -0.084 0.000 1.102 37 I CA 1.102 62.280 61.300 -0.203 0.000 1.385 37 I CB -0.358 37.425 38.000 -0.361 0.000 1.064 37 I HN 0.172 nan 8.210 nan 0.000 0.414 38 A N 0.787 123.588 122.820 -0.033 0.000 1.902 38 A HA -0.254 4.088 4.320 0.037 0.000 0.217 38 A C 2.336 179.950 177.584 0.049 0.000 1.181 38 A CA 1.829 53.913 52.037 0.079 0.000 0.623 38 A CB -0.492 18.605 19.000 0.161 0.000 0.818 38 A HN 0.270 nan 8.150 nan 0.000 0.443 39 R N 0.374 120.880 120.500 0.011 0.000 2.092 39 R HA -0.122 4.240 4.340 0.037 0.000 0.231 39 R C 1.925 178.229 176.300 0.008 0.000 1.119 39 R CA 2.002 58.112 56.100 0.016 0.000 0.970 39 R CB -0.666 29.636 30.300 0.003 0.000 0.864 39 R HN 0.576 nan 8.270 nan 0.000 0.440 40 E N -0.365 119.827 120.200 -0.012 0.000 2.085 40 E HA -0.156 4.216 4.350 0.037 0.000 0.194 40 E C 1.618 178.222 176.600 0.006 0.000 0.994 40 E CA 1.769 58.163 56.400 -0.010 0.000 0.801 40 E CB -0.095 29.587 29.700 -0.030 0.000 0.743 40 E HN 0.227 nan 8.360 nan 0.000 0.453 41 M N 0.061 119.672 119.600 0.018 0.000 2.229 41 M HA -0.009 4.493 4.480 0.037 0.000 0.264 41 M C 1.102 177.418 176.300 0.028 0.000 1.063 41 M CA 1.085 56.399 55.300 0.025 0.000 1.114 41 M CB -1.215 31.419 32.600 0.057 0.000 1.387 41 M HN 0.184 nan 8.290 nan 0.000 0.420 42 N N 0.478 119.200 118.700 0.037 0.000 2.708 42 N HA -0.158 4.605 4.740 0.037 0.000 0.251 42 N C -0.813 174.722 175.510 0.042 0.000 1.123 42 N CA 0.420 53.493 53.050 0.039 0.000 0.739 42 N CB -1.256 37.247 38.487 0.027 0.000 1.113 42 N HN 0.349 nan 8.380 nan 0.000 0.561 43 L N -0.856 120.398 121.223 0.052 0.000 2.439 43 L HA 0.291 4.654 4.340 0.037 0.000 0.259 43 L C 1.845 178.768 176.870 0.089 0.000 1.129 43 L CA -0.549 54.325 54.840 0.057 0.000 0.803 43 L CB 0.615 42.708 42.059 0.057 0.000 1.161 43 L HN -0.071 nan 8.230 nan 0.000 0.462 44 S N -0.390 115.371 115.700 0.101 0.000 2.387 44 S HA -0.130 4.362 4.470 0.037 0.000 0.230 44 S C 0.155 174.855 174.600 0.168 0.000 1.035 44 S CA 1.447 59.723 58.200 0.128 0.000 1.014 44 S CB -0.123 63.136 63.200 0.100 0.000 0.836 44 S HN 0.589 nan 8.310 nan 0.000 0.466 45 E N -0.861 119.451 120.200 0.187 0.000 2.390 45 E HA 0.553 4.925 4.350 0.037 0.000 0.277 45 E C -1.399 175.244 176.600 0.072 0.000 0.939 45 E CA -0.292 56.179 56.400 0.120 0.000 0.769 45 E CB 2.232 31.961 29.700 0.049 0.000 1.251 45 E HN -0.054 nan 8.360 nan 0.000 0.450 46 S N 0.447 116.209 115.700 0.103 0.000 2.532 46 S HA 0.768 5.260 4.470 0.037 0.000 0.301 46 S C -0.731 173.855 174.600 -0.023 0.000 1.083 46 S CA -0.893 57.320 58.200 0.022 0.000 1.025 46 S CB 1.518 64.773 63.200 0.092 0.000 1.056 46 S HN 0.566 nan 8.310 nan 0.000 0.494 47 T N -0.522 113.885 114.554 -0.246 0.000 2.924 47 T HA 0.813 5.186 4.350 0.037 0.000 0.291 47 T C -1.167 173.208 174.700 -0.542 0.000 1.045 47 T CA -0.659 61.322 62.100 -0.199 0.000 1.015 47 T CB 0.643 69.430 68.868 -0.134 0.000 1.103 47 T HN 0.315 nan 8.240 nan 0.000 0.496 48 F N 0.605 120.631 119.950 0.126 0.000 2.536 48 F HA 0.541 5.090 4.527 0.036 0.000 0.322 48 F C -0.415 175.442 175.800 0.096 0.000 1.144 48 F CA -1.141 56.926 58.000 0.112 0.000 0.924 48 F CB 2.247 41.293 39.000 0.077 0.000 1.181 48 F HN 0.396 nan 8.300 nan 0.000 0.438 49 V N 5.475 125.513 119.914 0.208 0.000 2.364 49 V HA 0.424 4.566 4.120 0.037 0.000 0.272 49 V C 0.050 176.276 176.094 0.220 0.000 1.036 49 V CA -0.440 61.976 62.300 0.193 0.000 0.880 49 V CB 0.891 32.848 31.823 0.223 0.000 0.991 49 V HN 0.585 nan 8.190 nan 0.000 0.460 50 L N 4.117 125.449 121.223 0.182 0.000 2.303 50 L HA 0.642 5.004 4.340 0.037 0.000 0.266 50 L C 0.246 177.197 176.870 0.134 0.000 1.011 50 L CA -1.249 53.685 54.840 0.157 0.000 0.818 50 L CB 1.580 43.721 42.059 0.136 0.000 1.326 50 L HN 0.384 nan 8.230 nan 0.000 0.435 51 K N 1.832 122.302 120.400 0.117 0.000 2.414 51 K HA 0.208 4.551 4.320 0.037 0.000 0.272 51 K C -2.307 174.346 176.600 0.089 0.000 0.993 51 K CA -1.305 55.041 56.287 0.098 0.000 0.964 51 K CB 0.274 32.824 32.500 0.084 0.000 0.925 51 K HN 0.269 nan 8.250 nan 0.000 0.487 52 P HA 0.247 nan 4.420 nan 0.000 0.277 52 P C 0.033 177.370 177.300 0.063 0.000 1.240 52 P CA -0.292 62.855 63.100 0.078 0.000 0.798 52 P CB 0.857 32.604 31.700 0.079 0.000 0.979 53 R N 1.115 121.650 120.500 0.059 0.000 2.521 53 R HA 0.204 4.566 4.340 0.037 0.000 0.289 53 R C 0.054 176.377 176.300 0.039 0.000 0.936 53 R CA 0.179 56.307 56.100 0.047 0.000 1.089 53 R CB -0.118 30.210 30.300 0.047 0.000 1.348 53 R HN 0.532 nan 8.270 nan 0.000 0.536 54 N N -0.512 118.213 118.700 0.042 0.000 2.475 54 N HA 0.161 4.923 4.740 0.037 0.000 0.272 54 N C 0.193 175.717 175.510 0.024 0.000 1.482 54 N CA 0.475 53.544 53.050 0.032 0.000 0.863 54 N CB 1.756 40.265 38.487 0.037 0.000 1.400 54 N HN 0.201 nan 8.380 nan 0.000 0.489 55 G N -0.264 108.550 108.800 0.023 0.000 2.162 55 G HA2 -0.262 3.721 3.960 0.037 0.000 0.260 55 G HA3 -0.262 3.721 3.960 0.037 0.000 0.260 55 G C 0.600 175.504 174.900 0.007 0.000 0.976 55 G CA 0.078 45.181 45.100 0.006 0.000 0.655 55 G HN 0.525 nan 8.290 nan 0.000 0.533 56 G N -0.964 107.868 108.800 0.054 0.000 2.553 56 G HA2 0.451 4.433 3.960 0.037 0.000 0.278 56 G HA3 0.451 4.433 3.960 0.037 0.000 0.278 56 G C 0.636 175.611 174.900 0.125 0.000 1.349 56 G CA 0.527 45.697 45.100 0.117 0.000 1.037 56 G HN 0.108 nan 8.290 nan 0.000 0.508 57 D N -0.326 120.178 120.400 0.173 0.000 2.213 57 D HA 0.269 4.931 4.640 0.037 0.000 0.205 57 D C 1.043 177.413 176.300 0.116 0.000 0.961 57 D CA 1.456 55.540 54.000 0.140 0.000 0.853 57 D CB 0.498 41.388 40.800 0.149 0.000 0.967 57 D HN 0.484 nan 8.370 nan 0.000 0.496 58 A N 0.060 122.952 122.820 0.119 0.000 2.608 58 A HA 0.492 4.835 4.320 0.037 0.000 0.292 58 A C -2.004 175.648 177.584 0.114 0.000 1.066 58 A CA -0.683 51.422 52.037 0.113 0.000 0.676 58 A CB 1.185 20.253 19.000 0.113 0.000 1.277 58 A HN 0.048 nan 8.150 nan 0.000 0.413 59 L N 1.831 123.122 121.223 0.113 0.000 2.296 59 L HA 0.753 5.116 4.340 0.037 0.000 0.286 59 L C -1.238 175.703 176.870 0.119 0.000 1.023 59 L CA -0.401 54.506 54.840 0.111 0.000 0.812 59 L CB 1.014 43.133 42.059 0.101 0.000 1.223 59 L HN 0.512 nan 8.230 nan 0.000 0.421 60 I N 5.295 125.933 120.570 0.113 0.000 2.378 60 I HA 0.465 4.658 4.170 0.037 0.000 0.291 60 I C 0.120 176.308 176.117 0.119 0.000 0.992 60 I CA -0.402 60.965 61.300 0.113 0.000 1.154 60 I CB 1.339 39.381 38.000 0.071 0.000 1.315 60 I HN 0.659 nan 8.210 nan 0.000 0.448 61 R N 6.179 126.789 120.500 0.185 0.000 2.474 61 R HA 0.771 5.134 4.340 0.037 0.000 0.295 61 R C -0.802 175.643 176.300 0.242 0.000 0.980 61 R CA -0.712 55.492 56.100 0.173 0.000 0.934 61 R CB 2.105 32.562 30.300 0.261 0.000 1.101 61 R HN 0.485 nan 8.270 nan 0.000 0.469 62 I N 3.006 123.556 120.570 -0.034 0.000 2.466 62 I HA 0.386 4.579 4.170 0.037 0.000 0.289 62 I C -1.004 174.968 176.117 -0.242 0.000 1.026 62 I CA -0.509 60.778 61.300 -0.021 0.000 1.078 62 I CB 1.344 39.280 38.000 -0.106 0.000 1.249 62 I HN 0.396 nan 8.210 nan 0.000 0.429 63 F N 3.034 123.047 119.950 0.105 0.000 2.547 63 F HA 0.430 4.982 4.527 0.042 0.000 0.316 63 F C 0.766 176.606 175.800 0.066 0.000 1.121 63 F CA -0.700 57.351 58.000 0.085 0.000 0.911 63 F CB 2.333 41.413 39.000 0.134 0.000 1.179 63 F HN 0.444 nan 8.300 nan 0.000 0.443 64 T N -0.557 114.112 114.554 0.190 0.000 2.732 64 T HA 0.253 4.626 4.350 0.037 0.000 0.287 64 T C -2.000 172.813 174.700 0.189 0.000 0.993 64 T CA -1.608 60.591 62.100 0.165 0.000 0.966 64 T CB 1.015 69.967 68.868 0.140 0.000 1.047 64 T HN 0.298 nan 8.240 nan 0.000 0.527 65 P HA -0.010 nan 4.420 nan 0.000 0.223 65 P C 1.204 178.571 177.300 0.111 0.000 1.144 65 P CA 0.869 64.038 63.100 0.116 0.000 0.783 65 P CB -0.177 31.581 31.700 0.096 0.000 0.771 66 V N -6.065 113.928 119.914 0.132 0.000 3.485 66 V HA 0.334 4.476 4.120 0.037 0.000 0.280 66 V C 0.153 176.326 176.094 0.131 0.000 1.495 66 V CA -0.025 62.344 62.300 0.115 0.000 1.018 66 V CB -0.304 31.582 31.823 0.104 0.000 0.818 66 V HN 0.118 nan 8.190 nan 0.000 0.436 67 N N -0.214 118.584 118.700 0.163 0.000 2.927 67 N HA 0.320 5.083 4.740 0.037 0.000 0.248 67 N C -1.347 174.213 175.510 0.083 0.000 1.443 67 N CA -0.437 52.695 53.050 0.137 0.000 0.870 67 N CB 2.318 40.872 38.487 0.112 0.000 1.444 67 N HN 0.314 nan 8.380 nan 0.000 0.519 68 E N 0.329 120.484 120.200 -0.075 0.000 2.277 68 E HA 0.501 4.873 4.350 0.037 0.000 0.274 68 E C -0.816 175.613 176.600 -0.285 0.000 1.022 68 E CA -0.609 55.518 56.400 -0.454 0.000 0.853 68 E CB 0.931 30.221 29.700 -0.683 0.000 1.086 68 E HN 0.459 nan 8.360 nan 0.000 0.397 69 L N 5.101 126.130 121.223 -0.324 0.000 2.342 69 L HA 0.399 4.761 4.340 0.037 0.000 0.271 69 L C -1.741 175.030 176.870 -0.165 0.000 1.008 69 L CA -1.933 52.767 54.840 -0.232 0.000 0.818 69 L CB 2.074 43.964 42.059 -0.282 0.000 1.296 69 L HN 0.563 nan 8.230 nan 0.000 0.427 70 P HA 0.026 nan 4.420 nan 0.000 0.240 70 P C -0.365 177.011 177.300 0.126 0.000 1.190 70 P CA 0.665 63.772 63.100 0.012 0.000 0.781 70 P CB 0.392 32.116 31.700 0.040 0.000 0.931 71 F N -0.032 119.875 119.950 -0.070 0.000 2.703 71 F HA 0.595 5.142 4.527 0.032 0.000 0.308 71 F C -2.176 173.607 175.800 -0.029 0.000 1.126 71 F CA -0.925 57.059 58.000 -0.027 0.000 0.959 71 F CB 1.336 40.329 39.000 -0.011 0.000 1.297 71 F HN -0.042 nan 8.300 nan 0.000 0.441 72 A N 2.297 124.467 122.820 -1.083 0.000 2.577 72 A HA 0.585 4.928 4.320 0.037 0.000 0.297 72 A C -0.114 176.999 177.584 -0.784 0.000 1.060 72 A CA -0.192 51.399 52.037 -0.743 0.000 0.697 72 A CB 0.911 19.725 19.000 -0.311 0.000 1.281 72 A HN 1.525 nan 8.150 nan 0.000 0.402 73 G N 0.441 109.019 108.800 -0.369 0.000 2.456 73 G HA2 -0.063 3.920 3.960 0.037 0.000 0.213 73 G HA3 -0.063 3.920 3.960 0.037 0.000 0.213 73 G C 1.444 176.402 174.900 0.097 0.000 1.215 73 G CA 1.389 46.454 45.100 -0.059 0.000 0.805 73 G HN 1.209 nan 8.290 nan 0.000 0.537 74 H N 2.506 121.674 119.070 0.164 0.000 2.289 74 H HA -0.086 4.491 4.556 0.036 0.000 0.294 74 H C -0.271 175.033 175.328 -0.040 0.000 1.095 74 H CA 1.946 58.067 56.048 0.121 0.000 1.256 74 H CB -1.491 28.423 29.762 0.253 0.000 1.359 74 H HN 0.272 nan 8.280 nan 0.000 0.487 75 P HA -0.086 nan 4.420 nan 0.000 0.216 75 P C 2.293 179.414 177.300 -0.298 0.000 1.153 75 P CA 1.185 63.967 63.100 -0.529 0.000 0.848 75 P CB -0.228 31.244 31.700 -0.381 0.000 0.787 76 L N -1.546 119.561 121.223 -0.194 0.000 2.093 76 L HA -0.147 4.216 4.340 0.037 0.000 0.208 76 L C 2.424 179.224 176.870 -0.117 0.000 1.085 76 L CA 0.835 55.625 54.840 -0.083 0.000 0.755 76 L CB -1.064 41.084 42.059 0.149 0.000 0.904 76 L HN -0.016 nan 8.230 nan 0.000 0.435 77 L N 0.487 121.700 121.223 -0.018 0.000 1.990 77 L HA -0.139 4.224 4.340 0.037 0.000 0.213 77 L C 2.356 179.089 176.870 -0.229 0.000 1.072 77 L CA 2.354 57.146 54.840 -0.079 0.000 0.755 77 L CB -1.219 40.691 42.059 -0.249 0.000 0.889 77 L HN 0.148 nan 8.230 nan 0.000 0.432 78 G N -2.179 106.474 108.800 -0.244 0.000 2.418 78 G HA2 -0.243 3.740 3.960 0.037 0.000 0.217 78 G HA3 -0.243 3.740 3.960 0.037 0.000 0.217 78 G C 1.443 176.207 174.900 -0.228 0.000 1.158 78 G CA 1.147 46.116 45.100 -0.218 0.000 0.771 78 G HN 0.451 nan 8.290 nan 0.000 0.545 79 T N 1.668 116.068 114.554 -0.256 0.000 2.720 79 T HA -0.036 4.337 4.350 0.037 0.000 0.268 79 T C 2.810 177.338 174.700 -0.286 0.000 1.037 79 T CA 1.607 63.560 62.100 -0.245 0.000 1.144 79 T CB -0.376 68.360 68.868 -0.220 0.000 0.864 79 T HN 0.381 nan 8.240 nan 0.000 0.444 80 A N 1.014 123.564 122.820 -0.450 0.000 1.902 80 A HA -0.020 4.322 4.320 0.037 0.000 0.217 80 A C 2.289 179.683 177.584 -0.317 0.000 1.181 80 A CA 1.243 52.954 52.037 -0.544 0.000 0.623 80 A CB -0.780 17.579 19.000 -1.069 0.000 0.818 80 A HN 0.521 nan 8.150 nan 0.000 0.443 81 I N -0.289 120.133 120.570 -0.247 0.000 2.226 81 I HA -0.286 3.907 4.170 0.037 0.000 0.245 81 I C 2.954 178.980 176.117 -0.153 0.000 1.100 81 I CA 1.036 62.237 61.300 -0.165 0.000 1.374 81 I CB -0.272 37.651 38.000 -0.129 0.000 1.057 81 I HN 0.369 nan 8.210 nan 0.000 0.413 82 A N 0.740 123.472 122.820 -0.146 0.000 1.877 82 A HA -0.140 4.203 4.320 0.037 0.000 0.216 82 A C 2.264 179.700 177.584 -0.247 0.000 1.186 82 A CA 1.365 53.343 52.037 -0.099 0.000 0.620 82 A CB -0.817 18.175 19.000 -0.014 0.000 0.822 82 A HN 0.382 nan 8.150 nan 0.000 0.443 83 L N -0.624 120.459 121.223 -0.232 0.000 2.217 83 L HA -0.062 4.300 4.340 0.037 0.000 0.211 83 L C 2.715 179.406 176.870 -0.298 0.000 1.107 83 L CA 0.698 55.337 54.840 -0.335 0.000 0.783 83 L CB -0.640 41.338 42.059 -0.134 0.000 0.919 83 L HN 0.498 nan 8.230 nan 0.000 0.442 84 G N -0.120 108.552 108.800 -0.213 0.000 2.462 84 G HA2 -0.271 3.712 3.960 0.037 0.000 0.220 84 G HA3 -0.271 3.712 3.960 0.037 0.000 0.220 84 G C 1.715 176.544 174.900 -0.119 0.000 1.121 84 G CA 0.788 45.803 45.100 -0.142 0.000 0.758 84 G HN 0.474 nan 8.290 nan 0.000 0.559 85 A N 0.018 122.739 122.820 -0.164 0.000 2.067 85 A HA 0.014 4.356 4.320 0.037 0.000 0.219 85 A C 1.828 179.446 177.584 0.057 0.000 1.158 85 A CA 1.204 53.200 52.037 -0.067 0.000 0.661 85 A CB -0.512 18.459 19.000 -0.049 0.000 0.801 85 A HN 0.639 nan 8.150 nan 0.000 0.452 86 H N -1.955 117.064 119.070 -0.085 0.000 2.529 86 H HA 0.199 4.778 4.556 0.038 0.000 0.277 86 H C 0.227 175.522 175.328 -0.056 0.000 1.004 86 H CA 0.352 56.342 56.048 -0.095 0.000 1.167 86 H CB 0.431 30.112 29.762 -0.134 0.000 1.445 86 H HN 0.369 nan 8.280 nan 0.000 0.554 87 T N -0.908 113.683 114.554 0.061 0.000 2.843 87 T HA 0.076 4.449 4.350 0.037 0.000 0.302 87 T C -0.346 174.369 174.700 0.024 0.000 1.232 87 T CA -0.742 61.383 62.100 0.041 0.000 1.009 87 T CB 1.967 70.861 68.868 0.043 0.000 1.254 87 T HN 0.016 nan 8.240 nan 0.000 0.504 88 D N 1.216 121.639 120.400 0.038 0.000 2.389 88 D HA 0.148 4.810 4.640 0.037 0.000 0.206 88 D C 0.186 176.541 176.300 0.093 0.000 1.055 88 D CA 0.059 54.086 54.000 0.044 0.000 0.856 88 D CB 0.228 41.059 40.800 0.052 0.000 0.957 88 D HN 0.398 nan 8.370 nan 0.000 0.509 89 N N 0.617 119.379 118.700 0.104 0.000 2.416 89 N HA -0.028 4.734 4.740 0.037 0.000 0.246 89 N C 1.141 176.765 175.510 0.190 0.000 1.260 89 N CA 0.417 53.566 53.050 0.166 0.000 0.897 89 N CB 0.471 39.031 38.487 0.123 0.000 1.110 89 N HN 0.299 nan 8.380 nan 0.000 0.439 90 H N 0.292 119.374 119.070 0.020 0.000 2.497 90 H HA 0.163 4.741 4.556 0.037 0.000 0.282 90 H C 0.080 175.406 175.328 -0.004 0.000 1.003 90 H CA 0.436 56.489 56.048 0.009 0.000 1.307 90 H CB 0.819 30.591 29.762 0.016 0.000 1.437 90 H HN 0.241 nan 8.280 nan 0.000 0.544 91 R N 0.701 121.273 120.500 0.120 0.000 2.778 91 R HA 0.517 4.879 4.340 0.037 0.000 0.277 91 R C -1.506 174.734 176.300 -0.100 0.000 0.977 91 R CA -0.991 55.088 56.100 -0.034 0.000 0.950 91 R CB 2.429 32.680 30.300 -0.082 0.000 1.165 91 R HN -0.093 nan 8.270 nan 0.000 0.474 92 L N 1.655 122.731 121.223 -0.244 0.000 2.422 92 L HA 0.452 4.815 4.340 0.037 0.000 0.264 92 L C -1.759 174.929 176.870 -0.304 0.000 0.984 92 L CA -0.641 54.102 54.840 -0.161 0.000 0.819 92 L CB 1.811 43.809 42.059 -0.102 0.000 1.330 92 L HN 0.509 nan 8.230 nan 0.000 0.410 93 Y N 5.145 125.523 120.300 0.130 0.000 2.345 93 Y HA 0.584 5.156 4.550 0.037 0.000 0.331 93 Y C -0.619 175.363 175.900 0.136 0.000 0.959 93 Y CA -0.618 57.573 58.100 0.151 0.000 1.204 93 Y CB 1.344 39.868 38.460 0.106 0.000 1.135 93 Y HN 0.288 nan 8.280 nan 0.000 0.477 94 L N 4.460 125.849 121.223 0.276 0.000 2.276 94 L HA 0.417 4.779 4.340 0.037 0.000 0.286 94 L C -0.182 176.818 176.870 0.217 0.000 1.024 94 L CA -0.701 54.263 54.840 0.207 0.000 0.826 94 L CB 1.110 43.267 42.059 0.164 0.000 1.211 94 L HN 0.602 nan 8.230 nan 0.000 0.422 95 E N 2.344 122.647 120.200 0.171 0.000 2.384 95 E HA 0.251 4.623 4.350 0.037 0.000 0.266 95 E C 0.089 176.774 176.600 0.141 0.000 1.012 95 E CA 0.040 56.527 56.400 0.145 0.000 0.901 95 E CB 0.914 30.683 29.700 0.115 0.000 0.967 95 E HN 0.634 nan 8.360 nan 0.000 0.435 96 T N -0.910 113.727 114.554 0.138 0.000 2.804 96 T HA 0.141 4.513 4.350 0.037 0.000 0.290 96 T C 0.733 175.492 174.700 0.098 0.000 1.099 96 T CA -0.829 61.348 62.100 0.130 0.000 1.011 96 T CB 1.174 70.159 68.868 0.195 0.000 1.291 96 T HN 0.405 nan 8.240 nan 0.000 0.523 97 Q N -0.441 119.407 119.800 0.081 0.000 2.297 97 Q HA 0.002 4.364 4.340 0.037 0.000 0.208 97 Q C 1.493 177.534 176.000 0.067 0.000 0.981 97 Q CA 1.115 56.954 55.803 0.061 0.000 0.876 97 Q CB -0.257 28.504 28.738 0.038 0.000 0.921 97 Q HN 0.469 nan 8.270 nan 0.000 0.446 98 M N -0.658 118.993 119.600 0.084 0.000 2.561 98 M HA 0.180 4.682 4.480 0.037 0.000 0.238 98 M C 0.675 176.992 176.300 0.027 0.000 1.131 98 M CA 0.619 55.947 55.300 0.046 0.000 1.046 98 M CB -0.133 32.465 32.600 -0.003 0.000 1.532 98 M HN 0.227 nan 8.290 nan 0.000 0.497 99 G N -0.205 108.628 108.800 0.055 0.000 2.434 99 G HA2 -0.130 3.852 3.960 0.037 0.000 0.671 99 G HA3 -0.130 3.852 3.960 0.037 0.000 0.671 99 G C -0.731 174.220 174.900 0.086 0.000 1.280 99 G CA -1.020 44.112 45.100 0.053 0.000 0.975 99 G HN 0.091 nan 8.290 nan 0.000 0.510 100 T N 1.538 116.148 114.554 0.094 0.000 2.794 100 T HA 0.504 4.876 4.350 0.037 0.000 0.296 100 T C 0.664 175.460 174.700 0.160 0.000 0.949 100 T CA -0.086 62.102 62.100 0.147 0.000 1.101 100 T CB 0.508 69.465 68.868 0.149 0.000 0.905 100 T HN 0.504 nan 8.240 nan 0.000 0.516 101 I N 3.183 123.880 120.570 0.212 0.000 2.321 101 I HA 0.422 4.614 4.170 0.037 0.000 0.291 101 I C 0.691 176.927 176.117 0.198 0.000 0.998 101 I CA -1.182 60.224 61.300 0.178 0.000 1.227 101 I CB 0.402 38.569 38.000 0.278 0.000 1.368 101 I HN 0.621 nan 8.210 nan 0.000 0.466 102 A N 7.246 130.100 122.820 0.057 0.000 2.366 102 A HA 0.688 5.031 4.320 0.037 0.000 0.272 102 A C -0.848 176.616 177.584 -0.200 0.000 1.135 102 A CA -0.074 51.931 52.037 -0.055 0.000 0.804 102 A CB 0.156 19.157 19.000 0.001 0.000 1.064 102 A HN 0.534 nan 8.150 nan 0.000 0.499 103 F N 0.191 120.001 119.950 -0.234 0.000 2.546 103 F HA 0.523 5.072 4.527 0.037 0.000 0.320 103 F C 0.296 176.001 175.800 -0.158 0.000 1.076 103 F CA -0.479 57.436 58.000 -0.142 0.000 0.928 103 F CB 2.335 41.266 39.000 -0.114 0.000 1.189 103 F HN 0.648 nan 8.300 nan 0.000 0.465 104 E N 2.957 123.208 120.200 0.085 0.000 2.158 104 E HA 0.521 4.894 4.350 0.037 0.000 0.271 104 E C -1.683 174.955 176.600 0.064 0.000 0.911 104 E CA -0.351 56.080 56.400 0.051 0.000 0.767 104 E CB 1.008 30.725 29.700 0.028 0.000 1.120 104 E HN 0.534 nan 8.360 nan 0.000 0.405 105 L N 3.525 124.765 121.223 0.030 0.000 2.325 105 L HA 0.485 4.848 4.340 0.037 0.000 0.279 105 L C 0.257 177.100 176.870 -0.045 0.000 1.054 105 L CA -0.632 54.202 54.840 -0.010 0.000 0.804 105 L CB 1.421 43.455 42.059 -0.041 0.000 1.200 105 L HN 0.613 nan 8.230 nan 0.000 0.436 106 E N 3.576 123.747 120.200 -0.048 0.000 2.165 106 E HA 0.414 4.787 4.350 0.037 0.000 0.266 106 E C -1.049 175.508 176.600 -0.072 0.000 0.889 106 E CA -0.713 55.650 56.400 -0.062 0.000 0.756 106 E CB 1.402 31.076 29.700 -0.044 0.000 1.131 106 E HN 0.513 nan 8.360 nan 0.000 0.411 107 R N 2.791 123.235 120.500 -0.093 0.000 2.720 107 R HA 0.417 4.779 4.340 0.037 0.000 0.272 107 R C -0.695 175.567 176.300 -0.062 0.000 0.991 107 R CA -0.699 55.351 56.100 -0.083 0.000 1.010 107 R CB 1.868 32.103 30.300 -0.109 0.000 1.141 107 R HN 0.502 nan 8.270 nan 0.000 0.494 108 Q N 1.686 121.457 119.800 -0.048 0.000 2.280 108 Q HA 0.209 4.571 4.340 0.037 0.000 0.259 108 Q C -0.815 175.167 176.000 -0.030 0.000 0.964 108 Q CA -0.475 55.307 55.803 -0.035 0.000 0.844 108 Q CB 1.401 30.123 28.738 -0.027 0.000 1.334 108 Q HN 0.722 nan 8.270 nan 0.000 0.423 109 N N 1.019 119.704 118.700 -0.026 0.000 1.217 109 N HA -0.232 4.530 4.740 0.037 0.000 0.134 109 N C 0.372 175.865 175.510 -0.027 0.000 0.831 109 N CA 1.509 54.546 53.050 -0.022 0.000 0.924 109 N CB -1.143 37.333 38.487 -0.018 0.000 1.146 109 N HN 0.776 nan 8.380 nan 0.000 0.558 110 G N 0.100 108.885 108.800 -0.025 0.000 3.591 110 G HA2 0.382 4.365 3.960 0.037 0.000 0.282 110 G HA3 0.382 4.365 3.960 0.037 0.000 0.282 110 G C -0.269 174.611 174.900 -0.033 0.000 1.238 110 G CA 0.714 45.798 45.100 -0.027 0.000 0.993 110 G HN 0.438 nan 8.290 nan 0.000 0.542 111 S N -0.292 115.385 115.700 -0.038 0.000 2.619 111 S HA 0.409 4.902 4.470 0.037 0.000 0.280 111 S C -0.366 174.206 174.600 -0.047 0.000 1.150 111 S CA -0.432 57.745 58.200 -0.038 0.000 0.978 111 S CB 1.600 64.782 63.200 -0.029 0.000 1.041 111 S HN 0.013 nan 8.310 nan 0.000 0.485 112 V N 6.914 126.796 119.914 -0.053 0.000 2.446 112 V HA 0.161 4.303 4.120 0.037 0.000 0.276 112 V C 1.117 177.182 176.094 -0.048 0.000 1.030 112 V CA 0.441 62.706 62.300 -0.059 0.000 1.033 112 V CB 0.178 31.957 31.823 -0.073 0.000 0.993 112 V HN 0.834 nan 8.190 nan 0.000 0.477 113 I N 2.319 122.865 120.570 -0.041 0.000 4.181 113 I HA 0.784 4.976 4.170 0.037 0.000 0.331 113 I C 0.638 176.741 176.117 -0.023 0.000 1.312 113 I CA 0.264 61.548 61.300 -0.027 0.000 1.146 113 I CB 0.401 38.389 38.000 -0.019 0.000 1.074 113 I HN 0.535 nan 8.210 nan 0.000 0.402 114 A N 0.867 123.669 122.820 -0.029 0.000 2.586 114 A HA 0.913 5.256 4.320 0.037 0.000 0.291 114 A C -1.489 176.090 177.584 -0.009 0.000 1.062 114 A CA -0.092 51.935 52.037 -0.017 0.000 0.666 114 A CB 0.858 19.853 19.000 -0.008 0.000 1.281 114 A HN 0.593 nan 8.150 nan 0.000 0.421 115 A N -0.314 122.518 122.820 0.021 0.000 2.609 115 A HA 0.914 5.257 4.320 0.037 0.000 0.291 115 A C -0.590 177.058 177.584 0.108 0.000 1.096 115 A CA 0.196 52.281 52.037 0.081 0.000 0.684 115 A CB 1.254 20.344 19.000 0.150 0.000 1.282 115 A HN 2.116 nan 8.150 nan 0.000 0.412 116 S N 0.511 116.273 115.700 0.103 0.000 2.500 116 S HA 0.759 5.252 4.470 0.037 0.000 0.301 116 S C -0.428 174.104 174.600 -0.113 0.000 1.092 116 S CA -0.495 57.724 58.200 0.032 0.000 1.030 116 S CB 0.660 63.865 63.200 0.010 0.000 1.031 116 S HN 1.221 nan 8.310 nan 0.000 0.483 117 M N 2.416 121.862 119.600 -0.256 0.000 2.602 117 M HA 0.699 5.201 4.480 0.037 0.000 0.312 117 M C -1.725 174.416 176.300 -0.265 0.000 1.181 117 M CA -0.648 54.298 55.300 -0.590 0.000 0.910 117 M CB 1.796 33.859 32.600 -0.896 0.000 1.723 117 M HN 0.268 nan 8.290 nan 0.000 0.459 118 D N 3.312 123.562 120.400 -0.251 0.000 2.373 118 D HA 0.320 4.982 4.640 0.037 0.000 0.227 118 D C -0.507 175.724 176.300 -0.114 0.000 1.091 118 D CA -0.009 53.919 54.000 -0.121 0.000 0.840 118 D CB 1.294 42.050 40.800 -0.073 0.000 1.060 118 D HN 0.582 nan 8.370 nan 0.000 0.502 119 Q N 1.956 121.712 119.800 -0.074 0.000 2.317 119 Q HA 0.367 4.729 4.340 0.037 0.000 0.229 119 Q C -2.074 173.811 176.000 -0.191 0.000 0.984 119 Q CA -1.657 54.071 55.803 -0.126 0.000 0.911 119 Q CB 0.285 29.020 28.738 -0.005 0.000 1.217 119 Q HN 0.151 nan 8.270 nan 0.000 0.501 120 P HA -0.016 nan 4.420 nan 0.000 0.266 120 P C -0.727 176.531 177.300 -0.072 0.000 1.195 120 P CA 0.056 63.022 63.100 -0.225 0.000 0.768 120 P CB 0.364 31.860 31.700 -0.340 0.000 0.838 121 I N 4.806 125.376 120.570 0.001 0.000 2.517 121 I HA 0.113 4.305 4.170 0.037 0.000 0.285 121 I C -1.587 174.619 176.117 0.149 0.000 1.106 121 I CA -2.229 59.122 61.300 0.085 0.000 1.402 121 I CB -0.398 37.647 38.000 0.075 0.000 1.399 121 I HN 0.260 nan 8.210 nan 0.000 0.535 122 P HA 0.256 nan 4.420 nan 0.000 0.276 122 P C -0.305 177.204 177.300 0.348 0.000 1.244 122 P CA -0.274 63.042 63.100 0.360 0.000 0.801 122 P CB 0.723 32.748 31.700 0.541 0.000 1.006 123 T N -1.506 113.193 114.554 0.241 0.000 2.927 123 T HA 0.720 5.092 4.350 0.037 0.000 0.281 123 T C -0.797 173.976 174.700 0.122 0.000 0.998 123 T CA -0.594 61.498 62.100 -0.013 0.000 1.019 123 T CB 0.725 69.528 68.868 -0.108 0.000 1.061 123 T HN 0.690 nan 8.240 nan 0.000 0.518 124 W N -0.610 120.617 121.300 -0.121 0.000 3.137 124 W HA 0.744 5.422 4.660 0.029 0.000 0.324 124 W C -1.112 175.300 176.519 -0.179 0.000 1.253 124 W CA -0.900 56.255 57.345 -0.316 0.000 1.183 124 W CB 1.057 29.955 29.460 -0.937 0.000 1.424 124 W HN 0.882 nan 8.180 nan 0.000 0.566 125 T N 0.474 115.085 114.554 0.095 0.000 2.762 125 T HA 0.680 5.052 4.350 0.037 0.000 0.301 125 T C -0.638 174.161 174.700 0.165 0.000 1.299 125 T CA -0.108 62.059 62.100 0.112 0.000 1.005 125 T CB 0.945 69.832 68.868 0.032 0.000 1.377 125 T HN 1.162 nan 8.240 nan 0.000 0.504 126 A N 1.203 124.119 122.820 0.159 0.000 2.466 126 A HA 0.456 4.799 4.320 0.037 0.000 0.238 126 A C 1.139 178.805 177.584 0.136 0.000 1.074 126 A CA -0.162 51.973 52.037 0.163 0.000 0.774 126 A CB -0.061 19.025 19.000 0.143 0.000 1.015 126 A HN 0.816 nan 8.150 nan 0.000 0.498 127 L N 1.785 123.095 121.223 0.146 0.000 2.162 127 L HA 0.298 4.660 4.340 0.037 0.000 0.205 127 L C 1.831 178.773 176.870 0.120 0.000 1.086 127 L CA 2.385 57.307 54.840 0.137 0.000 0.778 127 L CB -0.670 41.478 42.059 0.149 0.000 0.928 127 L HN 1.495 nan 8.230 nan 0.000 0.446 128 G N 0.176 109.043 108.800 0.112 0.000 2.148 128 G HA2 -0.348 3.635 3.960 0.037 0.000 0.254 128 G HA3 -0.348 3.635 3.960 0.037 0.000 0.254 128 G C 0.786 175.739 174.900 0.088 0.000 0.981 128 G CA 0.526 45.679 45.100 0.088 0.000 0.670 128 G HN 0.441 nan 8.290 nan 0.000 0.528 129 R N -0.280 120.294 120.500 0.124 0.000 2.734 129 R HA 0.266 4.629 4.340 0.037 0.000 0.395 129 R C 0.541 176.935 176.300 0.157 0.000 1.096 129 R CA -0.251 55.938 56.100 0.147 0.000 1.071 129 R CB 0.331 30.767 30.300 0.226 0.000 1.348 129 R HN 0.126 nan 8.270 nan 0.000 0.600 130 D N 1.533 121.996 120.400 0.105 0.000 2.097 130 D HA -0.148 4.515 4.640 0.037 0.000 0.195 130 D C 1.939 178.282 176.300 0.071 0.000 0.989 130 D CA 1.658 55.706 54.000 0.081 0.000 0.827 130 D CB 0.070 40.909 40.800 0.066 0.000 0.966 130 D HN 0.341 nan 8.370 nan 0.000 0.456 131 A N 0.769 123.630 122.820 0.067 0.000 1.877 131 A HA -0.237 4.106 4.320 0.037 0.000 0.216 131 A C 2.132 179.759 177.584 0.072 0.000 1.186 131 A CA 1.925 53.994 52.037 0.053 0.000 0.620 131 A CB -0.659 18.364 19.000 0.039 0.000 0.822 131 A HN 0.303 nan 8.150 nan 0.000 0.443 132 E N -0.673 119.594 120.200 0.112 0.000 2.051 132 E HA -0.198 4.175 4.350 0.037 0.000 0.192 132 E C 1.936 178.675 176.600 0.231 0.000 0.991 132 E CA 1.395 57.891 56.400 0.161 0.000 0.799 132 E CB -0.204 29.603 29.700 0.178 0.000 0.748 132 E HN 0.431 nan 8.360 nan 0.000 0.449 133 L N 0.955 122.320 121.223 0.237 0.000 2.027 133 L HA -0.126 4.236 4.340 0.037 0.000 0.206 133 L C 2.211 179.053 176.870 -0.047 0.000 1.074 133 L CA 1.542 56.364 54.840 -0.029 0.000 0.745 133 L CB -0.490 41.421 42.059 -0.246 0.000 0.898 133 L HN 0.225 nan 8.230 nan 0.000 0.433 134 L N -0.471 120.748 121.223 -0.007 0.000 2.083 134 L HA -0.241 4.122 4.340 0.037 0.000 0.209 134 L C 2.659 179.523 176.870 -0.011 0.000 1.083 134 L CA 1.579 56.410 54.840 -0.016 0.000 0.752 134 L CB -0.691 41.367 42.059 -0.002 0.000 0.899 134 L HN 0.330 nan 8.230 nan 0.000 0.433 135 K N 0.423 120.831 120.400 0.013 0.000 2.032 135 K HA -0.225 4.117 4.320 0.037 0.000 0.209 135 K C 2.186 178.788 176.600 0.004 0.000 1.048 135 K CA 1.511 57.805 56.287 0.012 0.000 0.927 135 K CB -0.147 32.370 32.500 0.028 0.000 0.712 135 K HN 0.281 nan 8.250 nan 0.000 0.441 136 A N 1.141 123.972 122.820 0.019 0.000 1.940 136 A HA -0.155 4.188 4.320 0.037 0.000 0.219 136 A C 2.070 179.615 177.584 -0.065 0.000 1.176 136 A CA 1.410 53.448 52.037 0.001 0.000 0.631 136 A CB -0.553 18.474 19.000 0.045 0.000 0.814 136 A HN 0.341 nan 8.150 nan 0.000 0.446 137 L N -1.803 119.368 121.223 -0.086 0.000 2.313 137 L HA 0.117 4.479 4.340 0.037 0.000 0.214 137 L C 1.752 178.574 176.870 -0.081 0.000 1.119 137 L CA 0.693 55.461 54.840 -0.120 0.000 0.809 137 L CB -0.275 41.725 42.059 -0.098 0.000 0.933 137 L HN 0.627 nan 8.230 nan 0.000 0.449 138 G N 0.948 109.720 108.800 -0.048 0.000 2.130 138 G HA2 -0.232 3.750 3.960 0.037 0.000 0.216 138 G HA3 -0.232 3.750 3.960 0.037 0.000 0.216 138 G C 0.145 175.030 174.900 -0.025 0.000 0.999 138 G CA 0.326 45.408 45.100 -0.031 0.000 0.686 138 G HN 0.416 nan 8.290 nan 0.000 0.515 139 I N -3.623 116.932 120.570 -0.026 0.000 3.206 139 I HA 0.855 5.047 4.170 0.037 0.000 0.313 139 I C 1.002 177.107 176.117 -0.020 0.000 1.103 139 I CA -0.571 60.715 61.300 -0.023 0.000 0.985 139 I CB 1.752 39.737 38.000 -0.025 0.000 1.240 139 I HN 0.054 nan 8.210 nan 0.000 0.464 140 S N -0.686 115.001 115.700 -0.021 0.000 2.505 140 S HA 0.247 4.739 4.470 0.037 0.000 0.216 140 S C -0.022 174.567 174.600 -0.018 0.000 1.018 140 S CA -0.019 58.171 58.200 -0.017 0.000 0.911 140 S CB -0.379 62.810 63.200 -0.017 0.000 0.818 140 S HN 0.899 nan 8.310 nan 0.000 0.497 141 D N 0.330 120.714 120.400 -0.027 0.000 2.779 141 D HA 0.435 5.098 4.640 0.037 0.000 0.331 141 D C -1.286 174.989 176.300 -0.042 0.000 1.331 141 D CA -0.537 53.446 54.000 -0.028 0.000 0.866 141 D CB 1.069 41.850 40.800 -0.032 0.000 1.409 141 D HN -0.021 nan 8.370 nan 0.000 0.486 142 S N -1.806 113.868 115.700 -0.042 0.000 2.568 142 S HA 0.536 5.028 4.470 0.037 0.000 0.302 142 S C 0.979 175.502 174.600 -0.129 0.000 1.082 142 S CA 0.133 58.299 58.200 -0.056 0.000 1.009 142 S CB 1.116 64.326 63.200 0.017 0.000 1.069 142 S HN 0.580 nan 8.310 nan 0.000 0.500 143 T N 1.123 115.546 114.554 -0.217 0.000 3.035 143 T HA 0.236 4.608 4.350 0.037 0.000 0.268 143 T C 0.120 174.269 174.700 -0.917 0.000 1.109 143 T CA 0.688 62.491 62.100 -0.496 0.000 1.119 143 T CB -0.456 68.104 68.868 -0.513 0.000 0.900 143 T HN 0.410 nan 8.240 nan 0.000 0.503 144 F N 0.542 120.474 119.950 -0.029 0.000 2.629 144 F HA 0.578 5.126 4.527 0.035 0.000 0.316 144 F C -2.734 173.046 175.800 -0.032 0.000 1.081 144 F CA -3.066 54.872 58.000 -0.103 0.000 0.954 144 F CB 0.879 39.744 39.000 -0.225 0.000 1.337 144 F HN -0.308 nan 8.300 nan 0.000 0.474 145 P HA 0.075 nan 4.420 nan 0.000 0.262 145 P C -0.463 177.014 177.300 0.295 0.000 1.182 145 P CA 0.446 63.663 63.100 0.194 0.000 0.761 145 P CB 0.237 32.090 31.700 0.255 0.000 0.795 146 I N 3.890 124.610 120.570 0.249 0.000 2.347 146 I HA 0.111 4.304 4.170 0.037 0.000 0.294 146 I C 0.845 177.133 176.117 0.284 0.000 1.090 146 I CA 0.382 61.839 61.300 0.262 0.000 1.314 146 I CB -0.054 38.044 38.000 0.163 0.000 1.423 146 I HN 0.297 nan 8.210 nan 0.000 0.503 147 E N 6.159 126.591 120.200 0.388 0.000 2.312 147 E HA 0.592 4.965 4.350 0.037 0.000 0.267 147 E C -0.957 175.876 176.600 0.390 0.000 0.894 147 E CA -0.918 55.709 56.400 0.378 0.000 0.773 147 E CB 3.452 33.426 29.700 0.457 0.000 1.241 147 E HN 0.467 nan 8.360 nan 0.000 0.432 148 I N 2.244 122.981 120.570 0.278 0.000 2.406 148 I HA 0.360 4.552 4.170 0.037 0.000 0.290 148 I C -1.565 174.721 176.117 0.283 0.000 0.999 148 I CA -0.569 60.909 61.300 0.297 0.000 1.124 148 I CB 0.603 38.716 38.000 0.188 0.000 1.289 148 I HN 0.524 nan 8.210 nan 0.000 0.441 149 Y N 6.120 126.618 120.300 0.330 0.000 2.409 149 Y HA 0.444 5.019 4.550 0.042 0.000 0.339 149 Y C -0.149 175.946 175.900 0.325 0.000 1.033 149 Y CA -0.591 57.751 58.100 0.403 0.000 1.094 149 Y CB 1.331 40.063 38.460 0.454 0.000 1.210 149 Y HN 0.450 nan 8.280 nan 0.000 0.456 150 H N 3.895 123.169 119.070 0.339 0.000 2.727 150 H HA 0.265 4.842 4.556 0.035 0.000 0.330 150 H C -1.118 174.338 175.328 0.212 0.000 0.986 150 H CA -0.764 55.414 56.048 0.216 0.000 1.251 150 H CB 1.143 30.981 29.762 0.128 0.000 1.493 150 H HN 0.892 nan 8.280 nan 0.000 0.515 151 N N 3.204 121.821 118.700 -0.139 0.000 2.365 151 N HA 0.225 4.987 4.740 0.037 0.000 0.257 151 N C 0.911 176.282 175.510 -0.231 0.000 1.287 151 N CA 0.211 53.199 53.050 -0.103 0.000 0.882 151 N CB 1.235 39.760 38.487 0.063 0.000 1.250 151 N HN 0.846 nan 8.380 nan 0.000 0.507 152 G N 0.420 108.822 108.800 -0.664 0.000 2.475 152 G HA2 -0.134 3.849 3.960 0.037 0.000 0.198 152 G HA3 -0.134 3.849 3.960 0.037 0.000 0.198 152 G C -2.617 172.111 174.900 -0.287 0.000 2.226 152 G CA -0.064 44.855 45.100 -0.301 0.000 1.626 152 G HN 0.426 nan 8.290 nan 0.000 0.534 153 P HA 0.509 nan 4.420 nan 0.000 0.279 153 P C -0.706 176.504 177.300 -0.150 0.000 1.282 153 P CA -0.166 62.861 63.100 -0.122 0.000 0.788 153 P CB 0.685 32.256 31.700 -0.215 0.000 1.139 154 R N -0.318 120.137 120.500 -0.074 0.000 2.670 154 R HA 0.539 4.902 4.340 0.037 0.000 0.289 154 R C -0.423 175.654 176.300 -0.372 0.000 0.965 154 R CA -0.642 55.413 56.100 -0.075 0.000 0.899 154 R CB 1.378 31.742 30.300 0.106 0.000 1.173 154 R HN 0.620 nan 8.270 nan 0.000 0.456 155 H N 1.598 120.743 119.070 0.125 0.000 2.823 155 H HA 0.234 4.820 4.556 0.050 0.000 0.332 155 H C -0.549 174.634 175.328 -0.241 0.000 0.980 155 H CA -0.559 55.416 56.048 -0.121 0.000 1.286 155 H CB 1.802 31.451 29.762 -0.189 0.000 1.541 155 H HN 0.206 nan 8.280 nan 0.000 0.521 156 V N 4.382 124.164 119.914 -0.221 0.000 2.546 156 V HA 0.223 4.365 4.120 0.037 0.000 0.284 156 V C -0.032 175.723 176.094 -0.564 0.000 1.050 156 V CA -0.310 61.869 62.300 -0.201 0.000 0.981 156 V CB 0.323 32.085 31.823 -0.102 0.000 0.990 156 V HN 0.419 nan 8.190 nan 0.000 0.474 157 F N 2.782 122.764 119.950 0.052 0.000 2.467 157 F HA 0.655 5.206 4.527 0.040 0.000 0.336 157 F C -0.064 175.866 175.800 0.217 0.000 1.123 157 F CA -0.783 57.238 58.000 0.035 0.000 0.964 157 F CB 1.938 40.674 39.000 -0.440 0.000 1.136 157 F HN 0.150 nan 8.300 nan 0.000 0.447 158 V N 2.612 122.752 119.914 0.377 0.000 2.444 158 V HA 0.693 4.835 4.120 0.037 0.000 0.294 158 V C 0.202 176.251 176.094 -0.075 0.000 1.022 158 V CA -0.878 61.530 62.300 0.180 0.000 0.850 158 V CB 1.580 33.443 31.823 0.066 0.000 0.992 158 V HN 0.897 nan 8.190 nan 0.000 0.426 159 G N 4.912 113.560 108.800 -0.253 0.000 2.367 159 G HA2 0.633 4.615 3.960 0.037 0.000 0.314 159 G HA3 0.633 4.615 3.960 0.037 0.000 0.314 159 G C -0.964 173.712 174.900 -0.374 0.000 1.130 159 G CA -0.421 44.192 45.100 -0.812 0.000 0.864 159 G HN 0.417 nan 8.290 nan 0.000 0.486 160 L N 3.295 124.308 121.223 -0.351 0.000 2.346 160 L HA 0.425 4.788 4.340 0.037 0.000 0.274 160 L C -1.175 175.638 176.870 -0.095 0.000 1.007 160 L CA -1.945 52.802 54.840 -0.155 0.000 0.818 160 L CB 2.440 44.446 42.059 -0.088 0.000 1.284 160 L HN 0.397 nan 8.230 nan 0.000 0.424 161 P HA -0.038 nan 4.420 nan 0.000 0.225 161 P C 0.108 177.390 177.300 -0.029 0.000 1.156 161 P CA 0.576 63.645 63.100 -0.051 0.000 0.787 161 P CB 0.705 32.370 31.700 -0.058 0.000 0.802 162 S N -2.214 113.470 115.700 -0.026 0.000 2.596 162 S HA 0.395 4.888 4.470 0.037 0.000 0.270 162 S C 0.779 175.370 174.600 -0.015 0.000 1.155 162 S CA -0.821 57.365 58.200 -0.024 0.000 0.827 162 S CB 0.562 63.747 63.200 -0.024 0.000 1.130 162 S HN -0.178 nan 8.310 nan 0.000 0.467 163 I N 0.891 121.449 120.570 -0.020 0.000 2.286 163 I HA -0.160 4.032 4.170 0.037 0.000 0.248 163 I C 2.310 178.427 176.117 -0.000 0.000 1.115 163 I CA 1.395 62.690 61.300 -0.010 0.000 1.392 163 I CB -0.332 37.652 38.000 -0.026 0.000 1.065 163 I HN 0.788 nan 8.210 nan 0.000 0.418 164 D N 1.088 121.485 120.400 -0.005 0.000 2.123 164 D HA -0.191 4.471 4.640 0.037 0.000 0.196 164 D C 2.207 178.515 176.300 0.013 0.000 0.992 164 D CA 1.713 55.715 54.000 0.003 0.000 0.833 164 D CB 0.236 41.034 40.800 -0.003 0.000 0.954 164 D HN 0.363 nan 8.370 nan 0.000 0.455 165 A N 0.738 123.561 122.820 0.005 0.000 1.930 165 A HA -0.144 4.199 4.320 0.037 0.000 0.217 165 A C 2.154 179.753 177.584 0.026 0.000 1.175 165 A CA 0.831 52.873 52.037 0.008 0.000 0.627 165 A CB -0.585 18.410 19.000 -0.009 0.000 0.815 165 A HN 0.288 nan 8.150 nan 0.000 0.443 166 L N -0.001 121.237 121.223 0.026 0.000 2.017 166 L HA -0.092 4.271 4.340 0.037 0.000 0.208 166 L C 2.391 179.302 176.870 0.069 0.000 1.073 166 L CA 2.672 57.542 54.840 0.049 0.000 0.745 166 L CB -0.682 41.405 42.059 0.045 0.000 0.894 166 L HN 0.249 nan 8.230 nan 0.000 0.432 167 S N -0.192 115.539 115.700 0.052 0.000 2.442 167 S HA -0.051 4.441 4.470 0.037 0.000 0.236 167 S C 1.914 176.567 174.600 0.088 0.000 1.007 167 S CA 0.874 59.108 58.200 0.056 0.000 0.965 167 S CB -0.490 62.732 63.200 0.036 0.000 0.773 167 S HN 0.654 nan 8.310 nan 0.000 0.504 168 A N 0.790 123.670 122.820 0.100 0.000 2.169 168 A HA 0.288 4.631 4.320 0.037 0.000 0.212 168 A C 0.740 178.476 177.584 0.253 0.000 1.153 168 A CA 0.034 52.165 52.037 0.156 0.000 0.756 168 A CB -0.362 18.683 19.000 0.075 0.000 0.813 168 A HN 0.416 nan 8.150 nan 0.000 0.471 169 L N 0.911 122.230 121.223 0.159 0.000 2.540 169 L HA 0.055 4.417 4.340 0.037 0.000 0.276 169 L C -0.249 176.686 176.870 0.109 0.000 1.212 169 L CA 0.246 55.158 54.840 0.119 0.000 0.893 169 L CB -0.034 42.062 42.059 0.061 0.000 1.138 169 L HN 0.333 nan 8.230 nan 0.000 0.491 170 H N 2.180 121.196 119.070 -0.089 0.000 2.448 170 H HA 0.330 4.909 4.556 0.037 0.000 0.237 170 H C -2.181 173.050 175.328 -0.162 0.000 1.391 170 H CA -1.560 54.429 56.048 -0.098 0.000 1.477 170 H CB 0.275 30.006 29.762 -0.052 0.000 1.520 170 H HN 0.390 nan 8.280 nan 0.000 0.502 171 P HA 0.089 nan 4.420 nan 0.000 0.274 171 P C -0.008 177.214 177.300 -0.131 0.000 1.246 171 P CA -0.578 62.357 63.100 -0.275 0.000 0.795 171 P CB 0.988 32.316 31.700 -0.620 0.000 1.006 172 D N -0.036 120.319 120.400 -0.076 0.000 2.441 172 D HA 0.024 4.686 4.640 0.037 0.000 0.221 172 D C 1.017 177.335 176.300 0.030 0.000 1.156 172 D CA -0.123 53.875 54.000 -0.004 0.000 0.896 172 D CB -0.086 40.715 40.800 0.001 0.000 1.028 172 D HN 0.379 nan 8.370 nan 0.000 0.509 173 H N 4.169 123.213 119.070 -0.043 0.000 2.352 173 H HA -0.121 4.460 4.556 0.041 0.000 0.299 173 H C 1.941 177.283 175.328 0.024 0.000 1.097 173 H CA 2.240 58.282 56.048 -0.010 0.000 1.311 173 H CB 0.333 30.098 29.762 0.005 0.000 1.377 173 H HN 0.382 nan 8.280 nan 0.000 0.504 174 R N -0.237 120.298 120.500 0.058 0.000 2.073 174 R HA -0.102 4.261 4.340 0.037 0.000 0.234 174 R C 2.360 178.659 176.300 -0.002 0.000 1.134 174 R CA 1.272 57.375 56.100 0.006 0.000 0.952 174 R CB -0.405 29.918 30.300 0.039 0.000 0.850 174 R HN 0.407 nan 8.270 nan 0.000 0.433 175 A N 0.803 123.637 122.820 0.024 0.000 1.969 175 A HA -0.066 4.276 4.320 0.037 0.000 0.218 175 A C 2.128 179.782 177.584 0.117 0.000 1.169 175 A CA 0.892 52.959 52.037 0.050 0.000 0.635 175 A CB -0.370 18.663 19.000 0.056 0.000 0.810 175 A HN 0.345 nan 8.150 nan 0.000 0.445 176 L N -0.235 121.041 121.223 0.088 0.000 2.291 176 L HA -0.097 4.266 4.340 0.037 0.000 0.214 176 L C 2.390 179.355 176.870 0.159 0.000 1.120 176 L CA 1.016 55.956 54.840 0.168 0.000 0.799 176 L CB -0.316 41.751 42.059 0.013 0.000 0.925 176 L HN 0.303 nan 8.230 nan 0.000 0.446 177 S N -0.062 115.641 115.700 0.004 0.000 2.469 177 S HA -0.148 4.344 4.470 0.037 0.000 0.238 177 S C 1.555 176.203 174.600 0.079 0.000 0.998 177 S CA 0.904 59.104 58.200 -0.001 0.000 0.957 177 S CB -0.347 62.816 63.200 -0.061 0.000 0.764 177 S HN 0.419 nan 8.310 nan 0.000 0.514 178 N N 0.523 119.212 118.700 -0.019 0.000 2.521 178 N HA 0.060 4.822 4.740 0.037 0.000 0.188 178 N C -0.713 174.439 175.510 -0.595 0.000 1.146 178 N CA 0.240 53.119 53.050 -0.285 0.000 0.893 178 N CB -0.120 38.161 38.487 -0.343 0.000 0.975 178 N HN 0.230 nan 8.380 nan 0.000 0.451 179 F N 0.948 120.817 119.950 -0.134 0.000 2.334 179 F HA 0.269 4.807 4.527 0.017 0.000 0.365 179 F C 0.472 176.258 175.800 -0.023 0.000 1.124 179 F CA -0.709 57.219 58.000 -0.120 0.000 1.166 179 F CB 0.136 39.087 39.000 -0.081 0.000 1.355 179 F HN 0.010 nan 8.300 nan 0.000 0.532 180 H N 1.028 120.091 119.070 -0.011 0.000 2.562 180 H HA 0.088 4.662 4.556 0.030 0.000 0.352 180 H C 0.265 175.565 175.328 -0.047 0.000 1.125 180 H CA -0.753 55.271 56.048 -0.040 0.000 1.379 180 H CB 0.757 30.499 29.762 -0.033 0.000 1.464 180 H HN 0.532 nan 8.280 nan 0.000 0.563 181 D N 1.673 122.092 120.400 0.032 0.000 2.686 181 D HA -0.191 4.472 4.640 0.037 0.000 0.235 181 D C -0.814 175.449 176.300 -0.062 0.000 1.160 181 D CA 1.272 55.289 54.000 0.027 0.000 0.645 181 D CB -0.690 40.203 40.800 0.155 0.000 1.039 181 D HN 0.601 nan 8.370 nan 0.000 0.423 182 M N -2.737 116.627 119.600 -0.394 0.000 2.833 182 M HA 0.729 5.232 4.480 0.037 0.000 0.270 182 M C -1.818 174.210 176.300 -0.454 0.000 1.209 182 M CA -0.919 54.201 55.300 -0.300 0.000 0.826 182 M CB 1.596 34.162 32.600 -0.056 0.000 1.657 182 M HN 0.036 nan 8.290 nan 0.000 0.492 183 A N 1.710 124.438 122.820 -0.154 0.000 2.355 183 A HA 0.848 5.191 4.320 0.037 0.000 0.324 183 A C -0.992 176.579 177.584 -0.022 0.000 1.117 183 A CA -0.784 51.250 52.037 -0.005 0.000 0.785 183 A CB 1.278 20.438 19.000 0.266 0.000 1.254 183 A HN 0.704 nan 8.150 nan 0.000 0.453 184 I N 2.871 123.430 120.570 -0.018 0.000 2.328 184 I HA 0.231 4.423 4.170 0.037 0.000 0.287 184 I C -0.552 175.547 176.117 -0.030 0.000 1.012 184 I CA -0.436 60.835 61.300 -0.048 0.000 1.195 184 I CB 0.530 38.522 38.000 -0.013 0.000 1.350 184 I HN 0.543 nan 8.210 nan 0.000 0.464 185 N N 5.976 124.580 118.700 -0.160 0.000 2.437 185 N HA 0.301 5.064 4.740 0.037 0.000 0.259 185 N C -0.886 174.685 175.510 0.101 0.000 0.983 185 N CA -0.267 52.707 53.050 -0.128 0.000 0.937 185 N CB 1.983 40.276 38.487 -0.324 0.000 1.122 185 N HN 0.482 nan 8.380 nan 0.000 0.499 186 C N 3.236 122.624 119.300 0.147 0.000 2.329 186 C HA 0.665 5.148 4.460 0.037 0.000 0.329 186 C C -0.001 175.145 174.990 0.259 0.000 1.275 186 C CA -0.816 58.324 59.018 0.203 0.000 1.726 186 C CB -1.215 26.642 27.740 0.196 0.000 2.291 186 C HN 0.710 nan 8.230 nan 0.000 0.514 187 F N 1.117 121.154 119.950 0.146 0.000 2.613 187 F HA 0.959 5.507 4.527 0.034 0.000 0.314 187 F C -0.360 175.588 175.800 0.246 0.000 1.075 187 F CA -0.849 57.258 58.000 0.178 0.000 0.945 187 F CB 1.202 40.296 39.000 0.157 0.000 1.310 187 F HN 0.738 nan 8.300 nan 0.000 0.467 188 A N 1.059 124.127 122.820 0.415 0.000 2.608 188 A HA 0.947 5.290 4.320 0.037 0.000 0.292 188 A C -0.331 177.395 177.584 0.237 0.000 1.066 188 A CA -0.216 51.991 52.037 0.284 0.000 0.676 188 A CB 1.010 20.058 19.000 0.079 0.000 1.277 188 A HN 2.495 nan 8.150 nan 0.000 0.413 189 G N -0.937 107.785 108.800 -0.130 0.000 2.288 189 G HA2 0.707 4.690 3.960 0.037 0.000 0.227 189 G HA3 0.707 4.690 3.960 0.037 0.000 0.227 189 G C -0.471 173.733 174.900 -1.161 0.000 1.339 189 G CA 0.649 45.322 45.100 -0.711 0.000 1.057 189 G HN 2.791 nan 8.290 nan 0.000 0.470 190 A N -1.916 119.943 122.820 -1.602 0.000 2.580 190 A HA 0.932 5.274 4.320 0.037 0.000 0.301 190 A C 1.083 178.370 177.584 -0.495 0.000 1.054 190 A CA 1.431 52.983 52.037 -0.809 0.000 0.751 190 A CB 0.645 19.439 19.000 -0.343 0.000 1.275 190 A HN 2.920 nan 8.150 nan 0.000 0.403 191 G N 2.180 110.974 108.800 -0.009 0.000 2.602 191 G HA2 -0.320 3.663 3.960 0.037 0.000 0.310 191 G HA3 -0.320 3.663 3.960 0.037 0.000 0.310 191 G C 1.115 176.137 174.900 0.203 0.000 1.183 191 G CA 1.630 46.785 45.100 0.090 0.000 0.979 191 G HN 2.219 nan 8.290 nan 0.000 0.545 192 R N 1.128 121.672 120.500 0.073 0.000 2.317 192 R HA 0.259 4.621 4.340 0.037 0.000 0.208 192 R C 0.343 176.687 176.300 0.073 0.000 0.914 192 R CA 0.230 56.400 56.100 0.117 0.000 1.060 192 R CB 0.176 30.520 30.300 0.072 0.000 1.015 192 R HN 0.374 nan 8.270 nan 0.000 0.498 193 R N 0.734 121.135 120.500 -0.165 0.000 2.451 193 R HA 0.214 4.576 4.340 0.037 0.000 0.307 193 R C -1.811 174.072 176.300 -0.695 0.000 0.965 193 R CA -0.343 55.596 56.100 -0.268 0.000 0.865 193 R CB 0.898 31.061 30.300 -0.228 0.000 1.174 193 R HN 0.063 nan 8.270 nan 0.000 0.455 194 W N 1.805 123.069 121.300 -0.060 0.000 2.936 194 W HA 0.494 5.179 4.660 0.042 0.000 0.338 194 W C 0.376 176.867 176.519 -0.048 0.000 1.121 194 W CA -0.733 56.593 57.345 -0.033 0.000 1.209 194 W CB 1.427 30.856 29.460 -0.052 0.000 1.420 194 W HN 0.034 nan 8.180 nan 0.000 0.516 195 R N 1.540 122.149 120.500 0.183 0.000 2.589 195 R HA 0.725 5.088 4.340 0.037 0.000 0.293 195 R C -0.709 175.689 176.300 0.162 0.000 0.963 195 R CA -0.790 55.368 56.100 0.098 0.000 0.905 195 R CB 2.199 32.524 30.300 0.042 0.000 1.144 195 R HN 0.471 nan 8.270 nan 0.000 0.459 196 S N 1.357 117.097 115.700 0.066 0.000 2.570 196 S HA 0.653 5.145 4.470 0.037 0.000 0.286 196 S C -1.129 173.441 174.600 -0.051 0.000 1.099 196 S CA -0.766 57.465 58.200 0.052 0.000 0.913 196 S CB 1.387 64.588 63.200 0.001 0.000 1.085 196 S HN 0.495 nan 8.310 nan 0.000 0.480 197 R N 2.283 122.725 120.500 -0.097 0.000 2.575 197 R HA 0.485 4.847 4.340 0.037 0.000 0.293 197 R C -1.103 174.876 176.300 -0.535 0.000 0.983 197 R CA -0.728 55.182 56.100 -0.316 0.000 0.887 197 R CB 1.977 32.111 30.300 -0.277 0.000 1.184 197 R HN 0.514 nan 8.270 nan 0.000 0.445 198 M N 3.756 122.954 119.600 -0.670 0.000 2.383 198 M HA 0.501 5.003 4.480 0.037 0.000 0.325 198 M C -1.856 173.984 176.300 -0.767 0.000 1.092 198 M CA -0.574 54.378 55.300 -0.580 0.000 0.961 198 M CB 1.379 33.822 32.600 -0.261 0.000 1.672 198 M HN 0.546 nan 8.290 nan 0.000 0.438 199 F N 1.853 121.806 119.950 0.005 0.000 2.529 199 F HA 0.521 5.068 4.527 0.033 0.000 0.320 199 F C 0.126 175.942 175.800 0.027 0.000 1.118 199 F CA -0.716 57.301 58.000 0.029 0.000 0.915 199 F CB 2.115 41.125 39.000 0.017 0.000 1.161 199 F HN 0.563 nan 8.300 nan 0.000 0.445 200 S N 4.293 120.129 115.700 0.228 0.000 2.397 200 S HA 0.317 4.810 4.470 0.037 0.000 0.190 200 S C -2.254 172.408 174.600 0.103 0.000 1.100 200 S CA -0.992 57.267 58.200 0.100 0.000 1.150 200 S CB 0.778 64.020 63.200 0.071 0.000 1.302 200 S HN 0.258 nan 8.310 nan 0.000 0.417 201 P HA -0.048 nan 4.420 nan 0.000 0.216 201 P C 1.515 178.801 177.300 -0.023 0.000 1.150 201 P CA 1.418 64.476 63.100 -0.070 0.000 0.837 201 P CB 0.023 31.470 31.700 -0.421 0.000 0.786 202 A N -0.931 121.835 122.820 -0.091 0.000 1.940 202 A HA -0.196 4.146 4.320 0.037 0.000 0.219 202 A C 1.431 179.017 177.584 0.003 0.000 1.176 202 A CA 1.501 53.456 52.037 -0.137 0.000 0.631 202 A CB -1.663 17.136 19.000 -0.336 0.000 0.814 202 A HN 0.159 nan 8.150 nan 0.000 0.446 203 Y N -0.746 119.596 120.300 0.071 0.000 2.571 203 Y HA 0.411 4.981 4.550 0.033 0.000 0.275 203 Y C 1.644 177.596 175.900 0.087 0.000 1.179 203 Y CA -0.772 57.370 58.100 0.071 0.000 1.242 203 Y CB -0.682 37.820 38.460 0.070 0.000 1.126 203 Y HN 0.421 nan 8.280 nan 0.000 0.524 204 G N 0.460 109.389 108.800 0.216 0.000 2.176 204 G HA2 -0.208 3.775 3.960 0.037 0.000 0.252 204 G HA3 -0.208 3.775 3.960 0.037 0.000 0.252 204 G C -0.422 174.585 174.900 0.178 0.000 1.024 204 G CA 0.449 45.657 45.100 0.180 0.000 0.755 204 G HN 0.329 nan 8.290 nan 0.000 0.507 205 V N -0.119 119.918 119.914 0.206 0.000 2.623 205 V HA 0.522 4.665 4.120 0.037 0.000 0.304 205 V C 1.276 177.507 176.094 0.228 0.000 1.054 205 V CA 0.050 62.450 62.300 0.167 0.000 0.882 205 V CB 1.848 33.748 31.823 0.128 0.000 1.002 205 V HN 0.275 nan 8.190 nan 0.000 0.424 206 V N 4.499 124.493 119.914 0.134 0.000 2.261 206 V HA -0.002 4.141 4.120 0.037 0.000 0.246 206 V C 0.938 177.166 176.094 0.224 0.000 1.047 206 V CA 2.088 64.432 62.300 0.074 0.000 1.015 206 V CB -0.200 31.516 31.823 -0.178 0.000 0.642 206 V HN 0.906 nan 8.190 nan 0.000 0.446 207 E N -0.391 119.871 120.200 0.103 0.000 2.287 207 E HA 0.291 4.664 4.350 0.037 0.000 0.274 207 E C -1.589 174.971 176.600 -0.067 0.000 0.896 207 E CA -0.526 55.877 56.400 0.006 0.000 0.788 207 E CB 1.654 31.355 29.700 0.001 0.000 1.244 207 E HN 0.327 nan 8.360 nan 0.000 0.408 208 D N 2.606 122.934 120.400 -0.119 0.000 2.264 208 D HA 0.392 5.054 4.640 0.037 0.000 0.249 208 D C 0.589 176.786 176.300 -0.171 0.000 1.070 208 D CA 0.205 54.133 54.000 -0.120 0.000 0.912 208 D CB 1.708 42.454 40.800 -0.091 0.000 1.193 208 D HN 0.457 nan 8.370 nan 0.000 0.427 209 A N 2.750 125.467 122.820 -0.171 0.000 1.970 209 A HA 0.436 4.778 4.320 0.037 0.000 0.216 209 A C 0.728 178.201 177.584 -0.185 0.000 1.170 209 A CA 1.091 53.029 52.037 -0.165 0.000 0.645 209 A CB -0.059 18.858 19.000 -0.138 0.000 0.816 209 A HN 0.653 nan 8.150 nan 0.000 0.447 210 A N -0.914 121.769 122.820 -0.229 0.000 2.509 210 A HA 0.546 4.889 4.320 0.037 0.000 0.282 210 A C -0.541 176.928 177.584 -0.192 0.000 1.054 210 A CA -0.243 51.660 52.037 -0.225 0.000 0.820 210 A CB 0.441 19.377 19.000 -0.105 0.000 1.333 210 A HN 0.056 nan 8.150 nan 0.000 0.409 211 T N 2.390 116.821 114.554 -0.205 0.000 3.145 211 T HA 0.402 4.775 4.350 0.037 0.000 0.362 211 T C 1.511 176.123 174.700 -0.147 0.000 1.340 211 T CA 0.383 62.404 62.100 -0.133 0.000 1.069 211 T CB 0.997 69.755 68.868 -0.184 0.000 1.129 211 T HN 0.960 nan 8.240 nan 0.000 0.585 212 G N 2.082 110.904 108.800 0.037 0.000 2.422 212 G HA2 -0.220 3.763 3.960 0.037 0.000 0.218 212 G HA3 -0.220 3.763 3.960 0.037 0.000 0.218 212 G C 1.782 176.727 174.900 0.076 0.000 1.146 212 G CA 1.025 46.200 45.100 0.126 0.000 0.769 212 G HN 0.696 nan 8.290 nan 0.000 0.547 213 S N 0.567 116.306 115.700 0.065 0.000 2.474 213 S HA 0.291 4.784 4.470 0.037 0.000 0.235 213 S C 2.290 176.894 174.600 0.007 0.000 0.997 213 S CA 1.158 59.465 58.200 0.178 0.000 0.949 213 S CB -0.049 63.348 63.200 0.329 0.000 0.766 213 S HN 0.525 nan 8.310 nan 0.000 0.517 214 A N 1.022 123.623 122.820 -0.364 0.000 2.132 214 A HA 0.680 5.022 4.320 0.037 0.000 0.213 214 A C 2.302 179.804 177.584 -0.137 0.000 1.154 214 A CA 0.742 52.565 52.037 -0.357 0.000 0.753 214 A CB -0.875 17.790 19.000 -0.557 0.000 0.826 214 A HN 0.686 nan 8.150 nan 0.000 0.469 215 A N 0.031 122.750 122.820 -0.167 0.000 1.898 215 A HA 0.161 4.503 4.320 0.037 0.000 0.216 215 A C 2.332 179.787 177.584 -0.214 0.000 1.181 215 A CA 1.815 53.726 52.037 -0.209 0.000 0.620 215 A CB -1.283 17.598 19.000 -0.199 0.000 0.819 215 A HN 0.617 nan 8.150 nan 0.000 0.442 216 G N 0.169 108.903 108.800 -0.111 0.000 2.453 216 G HA2 -0.142 3.840 3.960 0.037 0.000 0.215 216 G HA3 -0.142 3.840 3.960 0.037 0.000 0.215 216 G C -0.231 174.548 174.900 -0.202 0.000 1.201 216 G CA 1.278 46.320 45.100 -0.096 0.000 0.784 216 G HN 0.476 nan 8.290 nan 0.000 0.545 217 P HA -0.110 nan 4.420 nan 0.000 0.216 217 P C 2.014 178.681 177.300 -1.055 0.000 1.153 217 P CA 0.652 63.450 63.100 -0.504 0.000 0.858 217 P CB -0.114 31.428 31.700 -0.264 0.000 0.789 218 L N -0.495 120.050 121.223 -1.130 0.000 2.083 218 L HA -0.095 4.268 4.340 0.037 0.000 0.209 218 L C 2.227 178.524 176.870 -0.955 0.000 1.083 218 L CA 1.988 55.986 54.840 -1.404 0.000 0.752 218 L CB -1.508 39.861 42.059 -1.150 0.000 0.899 218 L HN -0.119 nan 8.230 nan 0.000 0.433 219 A N -0.177 122.251 122.820 -0.653 0.000 1.908 219 A HA -0.218 4.125 4.320 0.037 0.000 0.218 219 A C 2.268 179.538 177.584 -0.524 0.000 1.181 219 A CA 2.224 53.949 52.037 -0.519 0.000 0.627 219 A CB -0.924 17.887 19.000 -0.316 0.000 0.818 219 A HN 0.511 nan 8.150 nan 0.000 0.445 220 I N -1.552 118.750 120.570 -0.448 0.000 2.163 220 I HA -0.295 3.897 4.170 0.037 0.000 0.243 220 I C 2.516 178.348 176.117 -0.476 0.000 1.085 220 I CA 1.936 63.022 61.300 -0.358 0.000 1.347 220 I CB -0.474 37.397 38.000 -0.215 0.000 1.044 220 I HN 0.537 nan 8.210 nan 0.000 0.408 221 H N 1.022 119.671 119.070 -0.701 0.000 2.321 221 H HA -0.130 4.448 4.556 0.037 0.000 0.300 221 H C 2.135 177.134 175.328 -0.548 0.000 1.087 221 H CA 1.769 57.481 56.048 -0.561 0.000 1.319 221 H CB -0.078 29.156 29.762 -0.880 0.000 1.379 221 H HN 0.179 nan 8.280 nan 0.000 0.501 222 L N -0.584 120.230 121.223 -0.683 0.000 2.093 222 L HA -0.119 4.244 4.340 0.037 0.000 0.208 222 L C 2.757 179.261 176.870 -0.610 0.000 1.085 222 L CA 0.925 55.314 54.840 -0.751 0.000 0.755 222 L CB -0.525 40.992 42.059 -0.903 0.000 0.904 222 L HN 0.410 nan 8.230 nan 0.000 0.435 223 A N -0.044 122.353 122.820 -0.705 0.000 1.897 223 A HA -0.156 4.186 4.320 0.037 0.000 0.215 223 A C 2.380 179.548 177.584 -0.692 0.000 1.181 223 A CA 1.073 52.575 52.037 -0.892 0.000 0.620 223 A CB -0.399 17.585 19.000 -1.694 0.000 0.821 223 A HN 0.260 nan 8.150 nan 0.000 0.443 224 R N -0.906 119.242 120.500 -0.586 0.000 2.105 224 R HA -0.118 4.245 4.340 0.037 0.000 0.239 224 R C 1.038 177.023 176.300 -0.525 0.000 1.135 224 R CA 1.458 57.296 56.100 -0.437 0.000 0.967 224 R CB -0.334 29.636 30.300 -0.550 0.000 0.861 224 R HN 0.630 nan 8.270 nan 0.000 0.442 225 H N -1.039 117.789 119.070 -0.404 0.000 2.519 225 H HA 0.151 4.728 4.556 0.034 0.000 0.289 225 H C 0.921 176.110 175.328 -0.232 0.000 1.040 225 H CA 0.684 56.530 56.048 -0.337 0.000 1.165 225 H CB 0.724 30.118 29.762 -0.614 0.000 1.462 225 H HN 0.470 nan 8.280 nan 0.000 0.555 226 G N 1.708 110.420 108.800 -0.147 0.000 2.160 226 G HA2 -0.288 3.694 3.960 0.037 0.000 0.251 226 G HA3 -0.288 3.694 3.960 0.037 0.000 0.251 226 G C 1.088 175.960 174.900 -0.045 0.000 1.008 226 G CA 0.289 45.346 45.100 -0.072 0.000 0.724 226 G HN 0.338 nan 8.290 nan 0.000 0.514 227 Q N -0.819 118.912 119.800 -0.115 0.000 2.339 227 Q HA 0.334 4.696 4.340 0.037 0.000 0.205 227 Q C 1.778 177.777 176.000 -0.002 0.000 0.925 227 Q CA 1.513 57.311 55.803 -0.009 0.000 0.898 227 Q CB 0.384 29.110 28.738 -0.020 0.000 1.013 227 Q HN 1.048 nan 8.270 nan 0.000 0.504 228 I N -3.224 117.269 120.570 -0.128 0.000 3.279 228 I HA 0.510 4.703 4.170 0.037 0.000 0.315 228 I C -0.931 175.074 176.117 -0.187 0.000 1.187 228 I CA -1.327 59.904 61.300 -0.114 0.000 0.953 228 I CB 2.203 40.126 38.000 -0.128 0.000 1.279 228 I HN -0.290 nan 8.210 nan 0.000 0.465 229 E N 0.989 121.109 120.200 -0.134 0.000 2.248 229 E HA 0.436 4.809 4.350 0.037 0.000 0.272 229 E C -1.438 175.069 176.600 -0.154 0.000 1.008 229 E CA -0.804 55.532 56.400 -0.106 0.000 0.856 229 E CB 1.539 31.235 29.700 -0.008 0.000 1.120 229 E HN 0.328 nan 8.360 nan 0.000 0.397 230 F N 0.936 120.853 119.950 -0.055 0.000 2.602 230 F HA 0.141 4.689 4.527 0.034 0.000 0.367 230 F C 1.720 177.499 175.800 -0.036 0.000 1.126 230 F CA 1.940 59.907 58.000 -0.055 0.000 1.321 230 F CB 0.563 39.536 39.000 -0.046 0.000 1.094 230 F HN 0.752 nan 8.300 nan 0.000 0.594 231 G N 1.968 110.857 108.800 0.148 0.000 2.225 231 G HA2 -0.316 3.667 3.960 0.037 0.000 0.254 231 G HA3 -0.316 3.667 3.960 0.037 0.000 0.254 231 G C 0.263 175.184 174.900 0.035 0.000 0.988 231 G CA 0.055 45.206 45.100 0.084 0.000 0.625 231 G HN 0.665 nan 8.290 nan 0.000 0.527 232 Q N 1.876 121.678 119.800 0.003 0.000 2.295 232 Q HA 0.483 4.845 4.340 0.037 0.000 0.259 232 Q C -2.179 173.819 176.000 -0.003 0.000 0.976 232 Q CA -1.794 54.007 55.803 -0.003 0.000 0.923 232 Q CB 1.094 29.817 28.738 -0.024 0.000 1.185 232 Q HN 0.277 nan 8.270 nan 0.000 0.410 233 P HA 0.026 nan 4.420 nan 0.000 0.276 233 P C -1.041 176.300 177.300 0.069 0.000 1.230 233 P CA -0.158 62.973 63.100 0.051 0.000 0.776 233 P CB 0.883 32.628 31.700 0.075 0.000 0.888 234 V N -0.417 119.536 119.914 0.066 0.000 3.046 234 V HA 0.616 4.759 4.120 0.037 0.000 0.316 234 V C -0.440 175.702 176.094 0.081 0.000 1.104 234 V CA -0.996 61.358 62.300 0.089 0.000 1.006 234 V CB 2.275 34.123 31.823 0.043 0.000 1.058 234 V HN 0.381 nan 8.190 nan 0.000 0.440 235 E N 2.135 122.370 120.200 0.059 0.000 2.145 235 E HA 0.622 4.994 4.350 0.037 0.000 0.270 235 E C -1.354 175.191 176.600 -0.091 0.000 0.906 235 E CA -0.486 55.836 56.400 -0.131 0.000 0.761 235 E CB 2.401 32.032 29.700 -0.116 0.000 1.116 235 E HN 0.665 nan 8.360 nan 0.000 0.408 236 I N 3.892 124.334 120.570 -0.213 0.000 2.382 236 I HA 0.185 4.378 4.170 0.037 0.000 0.285 236 I C -0.850 175.139 176.117 -0.213 0.000 1.007 236 I CA -0.853 60.363 61.300 -0.140 0.000 1.142 236 I CB 1.041 38.934 38.000 -0.179 0.000 1.289 236 I HN 0.256 nan 8.210 nan 0.000 0.453 237 L N 7.259 128.403 121.223 -0.131 0.000 2.257 237 L HA 0.454 4.816 4.340 0.037 0.000 0.290 237 L C -0.358 176.445 176.870 -0.111 0.000 1.044 237 L CA 0.381 55.140 54.840 -0.135 0.000 0.810 237 L CB 1.035 43.035 42.059 -0.098 0.000 1.193 237 L HN 0.637 nan 8.230 nan 0.000 0.425 238 Q N 3.181 122.894 119.800 -0.143 0.000 2.399 238 Q HA 0.595 4.958 4.340 0.037 0.000 0.276 238 Q C 0.595 176.521 176.000 -0.122 0.000 1.098 238 Q CA -0.046 55.673 55.803 -0.139 0.000 0.827 238 Q CB 1.803 30.427 28.738 -0.191 0.000 1.386 238 Q HN 0.916 nan 8.270 nan 0.000 0.443 239 G N 0.708 109.435 108.800 -0.121 0.000 2.157 239 G HA2 -0.255 3.727 3.960 0.037 0.000 0.248 239 G HA3 -0.255 3.727 3.960 0.037 0.000 0.248 239 G C 0.526 175.382 174.900 -0.074 0.000 0.979 239 G CA 0.387 45.424 45.100 -0.105 0.000 0.650 239 G HN 0.485 nan 8.290 nan 0.000 0.529 240 V N 0.433 120.310 119.914 -0.062 0.000 2.295 240 V HA -0.153 3.989 4.120 0.037 0.000 0.246 240 V C 2.611 178.684 176.094 -0.035 0.000 1.049 240 V CA 2.938 65.213 62.300 -0.043 0.000 1.024 240 V CB -0.457 31.345 31.823 -0.036 0.000 0.648 240 V HN 0.519 nan 8.190 nan 0.000 0.447 241 E N 0.476 120.656 120.200 -0.034 0.000 2.204 241 E HA -0.137 4.236 4.350 0.037 0.000 0.195 241 E C 1.791 178.373 176.600 -0.030 0.000 0.990 241 E CA 1.415 57.800 56.400 -0.025 0.000 0.821 241 E CB -0.328 29.362 29.700 -0.016 0.000 0.750 241 E HN 0.874 nan 8.360 nan 0.000 0.477 242 I N -4.317 116.228 120.570 -0.041 0.000 3.875 242 I HA 0.393 4.586 4.170 0.037 0.000 0.329 242 I C 1.084 177.177 176.117 -0.040 0.000 1.295 242 I CA 0.372 61.648 61.300 -0.041 0.000 1.129 242 I CB 0.095 38.066 38.000 -0.049 0.000 1.008 242 I HN 0.096 nan 8.210 nan 0.000 0.413 243 G N 2.340 111.118 108.800 -0.037 0.000 2.143 243 G HA2 -0.232 3.750 3.960 0.037 0.000 0.248 243 G HA3 -0.232 3.750 3.960 0.037 0.000 0.248 243 G C 0.163 175.039 174.900 -0.040 0.000 0.991 243 G CA -0.259 44.821 45.100 -0.033 0.000 0.689 243 G HN 0.399 nan 8.290 nan 0.000 0.522 244 R N 0.234 120.704 120.500 -0.049 0.000 2.835 244 R HA 0.274 4.636 4.340 0.037 0.000 0.290 244 R C -2.710 173.559 176.300 -0.052 0.000 1.410 244 R CA -1.729 54.339 56.100 -0.054 0.000 1.590 244 R CB 1.002 31.261 30.300 -0.069 0.000 1.288 244 R HN 0.341 nan 8.270 nan 0.000 0.637 245 P HA 0.034 nan 4.420 nan 0.000 0.264 245 P C -0.591 176.690 177.300 -0.031 0.000 1.193 245 P CA 0.339 63.414 63.100 -0.042 0.000 0.763 245 P CB 0.897 32.580 31.700 -0.028 0.000 0.810 246 S N 3.157 118.825 115.700 -0.053 0.000 2.619 246 S HA 0.430 4.922 4.470 0.037 0.000 0.280 246 S C -0.315 174.216 174.600 -0.113 0.000 1.150 246 S CA -0.633 57.546 58.200 -0.035 0.000 0.978 246 S CB 0.999 64.168 63.200 -0.051 0.000 1.041 246 S HN 0.316 nan 8.310 nan 0.000 0.485 247 L N 3.974 125.151 121.223 -0.076 0.000 2.276 247 L HA 0.523 4.885 4.340 0.037 0.000 0.286 247 L C -0.544 176.126 176.870 -0.333 0.000 1.024 247 L CA -0.159 54.536 54.840 -0.242 0.000 0.826 247 L CB 0.797 42.743 42.059 -0.189 0.000 1.211 247 L HN 0.490 nan 8.230 nan 0.000 0.422 248 M N 3.607 122.865 119.600 -0.569 0.000 2.336 248 M HA 0.484 4.986 4.480 0.037 0.000 0.342 248 M C -1.158 174.833 176.300 -0.515 0.000 1.128 248 M CA -0.341 54.626 55.300 -0.555 0.000 1.016 248 M CB 1.846 33.947 32.600 -0.832 0.000 1.665 248 M HN 0.205 nan 8.290 nan 0.000 0.445 249 F N 1.560 121.532 119.950 0.036 0.000 2.444 249 F HA 0.779 5.329 4.527 0.038 0.000 0.342 249 F C 0.126 175.934 175.800 0.014 0.000 1.121 249 F CA -0.664 57.353 58.000 0.029 0.000 0.997 249 F CB 1.651 40.688 39.000 0.061 0.000 1.130 249 F HN 0.628 nan 8.300 nan 0.000 0.454 250 A N 3.672 126.560 122.820 0.114 0.000 2.475 250 A HA 0.842 5.185 4.320 0.037 0.000 0.301 250 A C -1.325 176.267 177.584 0.013 0.000 1.059 250 A CA -0.853 51.204 52.037 0.033 0.000 0.710 250 A CB 2.128 21.087 19.000 -0.068 0.000 1.288 250 A HN 0.735 nan 8.150 nan 0.000 0.408 251 K N 0.873 121.277 120.400 0.006 0.000 2.535 251 K HA 0.697 5.040 4.320 0.037 0.000 0.251 251 K C -1.398 175.206 176.600 0.008 0.000 0.942 251 K CA -0.346 55.941 56.287 0.002 0.000 0.798 251 K CB 2.048 34.565 32.500 0.028 0.000 1.267 251 K HN 1.234 nan 8.250 nan 0.000 0.434 252 A N 3.969 126.801 122.820 0.020 0.000 2.319 252 A HA 0.460 4.802 4.320 0.037 0.000 0.310 252 A C -1.134 176.570 177.584 0.200 0.000 1.152 252 A CA -0.648 51.446 52.037 0.095 0.000 0.783 252 A CB 0.862 19.921 19.000 0.099 0.000 1.184 252 A HN 0.800 nan 8.150 nan 0.000 0.474 253 E N 1.150 121.429 120.200 0.132 0.000 2.202 253 E HA 0.662 5.034 4.350 0.037 0.000 0.272 253 E C 0.600 177.212 176.600 0.020 0.000 0.951 253 E CA 0.155 56.614 56.400 0.098 0.000 0.813 253 E CB 1.970 31.701 29.700 0.051 0.000 1.151 253 E HN 1.309 nan 8.360 nan 0.000 0.398 254 G N 1.912 110.685 108.800 -0.046 0.000 2.460 254 G HA2 -0.130 3.852 3.960 0.037 0.000 0.207 254 G HA3 -0.130 3.852 3.960 0.037 0.000 0.207 254 G C -0.843 173.804 174.900 -0.423 0.000 1.170 254 G CA -0.781 44.220 45.100 -0.166 0.000 1.151 254 G HN 0.368 nan 8.290 nan 0.000 0.575 255 R N -0.914 119.243 120.500 -0.572 0.000 2.795 255 R HA 0.783 5.145 4.340 0.037 0.000 0.268 255 R C 1.451 177.314 176.300 -0.727 0.000 1.041 255 R CA 0.052 55.561 56.100 -0.985 0.000 0.927 255 R CB 0.743 30.770 30.300 -0.455 0.000 1.235 255 R HN 1.370 nan 8.270 nan 0.000 0.463 256 A N 0.926 123.405 122.820 -0.569 0.000 1.917 256 A HA -0.244 4.099 4.320 0.037 0.000 0.219 256 A C 1.552 179.199 177.584 0.105 0.000 1.182 256 A CA 2.333 54.354 52.037 -0.027 0.000 0.633 256 A CB -0.577 18.521 19.000 0.163 0.000 0.819 256 A HN 0.753 nan 8.150 nan 0.000 0.448 257 E N -1.725 118.468 120.200 -0.010 0.000 2.358 257 E HA -0.051 4.321 4.350 0.037 0.000 0.195 257 E C 0.519 177.100 176.600 -0.033 0.000 1.010 257 E CA 1.012 57.406 56.400 -0.011 0.000 0.856 257 E CB 0.012 29.696 29.700 -0.027 0.000 0.795 257 E HN 0.473 nan 8.360 nan 0.000 0.504 258 Q N 1.043 120.809 119.800 -0.057 0.000 3.345 258 Q HA 0.288 4.650 4.340 0.037 0.000 0.204 258 Q C -1.963 173.994 176.000 -0.072 0.000 0.847 258 Q CA 0.017 55.788 55.803 -0.054 0.000 0.780 258 Q CB 0.732 29.435 28.738 -0.059 0.000 1.426 258 Q HN 0.214 nan 8.270 nan 0.000 0.460 259 L N 2.288 123.500 121.223 -0.019 0.000 2.319 259 L HA 0.388 4.751 4.340 0.037 0.000 0.280 259 L C 1.332 178.201 176.870 -0.001 0.000 1.099 259 L CA 0.267 55.101 54.840 -0.010 0.000 0.828 259 L CB 1.163 43.271 42.059 0.083 0.000 1.150 259 L HN 0.771 nan 8.230 nan 0.000 0.442 260 T N -0.238 114.310 114.554 -0.011 0.000 3.051 260 T HA 0.132 4.505 4.350 0.037 0.000 0.255 260 T C 0.718 175.424 174.700 0.009 0.000 1.085 260 T CA -0.050 62.048 62.100 -0.003 0.000 1.109 260 T CB 0.235 69.097 68.868 -0.010 0.000 0.921 260 T HN 0.515 nan 8.240 nan 0.000 0.488 261 R N -0.041 120.471 120.500 0.020 0.000 2.563 261 R HA 0.540 4.903 4.340 0.037 0.000 0.262 261 R C -2.474 173.845 176.300 0.032 0.000 1.128 261 R CA -0.479 55.633 56.100 0.020 0.000 0.969 261 R CB 2.182 32.491 30.300 0.016 0.000 1.251 261 R HN 0.072 nan 8.270 nan 0.000 0.442 262 V N 3.804 123.732 119.914 0.024 0.000 2.325 262 V HA 0.315 4.458 4.120 0.037 0.000 0.280 262 V C -0.396 175.705 176.094 0.012 0.000 1.016 262 V CA -0.557 61.760 62.300 0.028 0.000 0.818 262 V CB 1.274 33.120 31.823 0.040 0.000 1.019 262 V HN 0.705 nan 8.190 nan 0.000 0.434 263 E N 3.992 124.200 120.200 0.015 0.000 2.175 263 E HA 0.681 5.054 4.350 0.037 0.000 0.278 263 E C -1.587 175.038 176.600 0.042 0.000 0.969 263 E CA -0.418 55.990 56.400 0.013 0.000 0.796 263 E CB 2.030 31.739 29.700 0.015 0.000 1.104 263 E HN 0.431 nan 8.360 nan 0.000 0.395 264 V N 3.583 123.534 119.914 0.062 0.000 2.638 264 V HA 0.438 4.580 4.120 0.037 0.000 0.306 264 V C -0.460 175.746 176.094 0.187 0.000 1.052 264 V CA -0.538 61.845 62.300 0.138 0.000 0.885 264 V CB 1.753 33.675 31.823 0.165 0.000 0.999 264 V HN 0.826 nan 8.190 nan 0.000 0.424 265 S N 2.511 118.388 115.700 0.296 0.000 2.661 265 S HA 1.037 5.530 4.470 0.037 0.000 0.285 265 S C -0.406 174.506 174.600 0.520 0.000 1.138 265 S CA -0.223 58.154 58.200 0.295 0.000 0.855 265 S CB 2.434 65.733 63.200 0.165 0.000 1.136 265 S HN 1.731 nan 8.310 nan 0.000 0.484 266 G N 0.605 109.604 108.800 0.332 0.000 2.387 266 G HA2 0.387 4.370 3.960 0.037 0.000 0.294 266 G HA3 0.387 4.370 3.960 0.037 0.000 0.294 266 G C -1.949 173.026 174.900 0.126 0.000 1.509 266 G CA -0.994 44.338 45.100 0.387 0.000 0.806 266 G HN 0.660 nan 8.290 nan 0.000 0.546 267 N N -0.616 118.188 118.700 0.174 0.000 2.444 267 N HA 0.612 5.375 4.740 0.037 0.000 0.255 267 N C 0.328 175.837 175.510 -0.003 0.000 1.255 267 N CA 0.739 53.834 53.050 0.075 0.000 0.933 267 N CB 1.725 40.279 38.487 0.113 0.000 1.143 267 N HN 1.010 nan 8.380 nan 0.000 0.453 268 G N -1.151 107.636 108.800 -0.021 0.000 2.718 268 G HA2 0.564 4.547 3.960 0.037 0.000 0.295 268 G HA3 0.564 4.547 3.960 0.037 0.000 0.295 268 G C -0.972 173.923 174.900 -0.008 0.000 1.421 268 G CA -0.549 44.532 45.100 -0.032 0.000 0.902 268 G HN 0.439 nan 8.290 nan 0.000 0.501 269 V N -1.995 117.927 119.914 0.012 0.000 3.130 269 V HA 0.882 5.025 4.120 0.037 0.000 0.310 269 V C -0.159 175.961 176.094 0.042 0.000 1.158 269 V CA -0.926 61.388 62.300 0.024 0.000 1.029 269 V CB 1.561 33.410 31.823 0.042 0.000 1.057 269 V HN 0.748 nan 8.190 nan 0.000 0.436 270 T N 2.721 117.297 114.554 0.037 0.000 2.780 270 T HA 0.379 4.751 4.350 0.037 0.000 0.294 270 T C 0.109 174.867 174.700 0.096 0.000 0.949 270 T CA 0.340 62.469 62.100 0.049 0.000 1.074 270 T CB 0.910 69.780 68.868 0.003 0.000 0.910 270 T HN 0.777 nan 8.240 nan 0.000 0.501 271 F N 2.478 122.424 119.950 -0.008 0.000 2.437 271 F HA 0.511 5.061 4.527 0.038 0.000 0.288 271 F C 1.010 176.812 175.800 0.002 0.000 1.085 271 F CA 0.490 58.491 58.000 0.002 0.000 1.430 271 F CB 0.181 39.188 39.000 0.011 0.000 1.120 271 F HN 0.692 nan 8.300 nan 0.000 0.556 272 G N 0.067 108.799 108.800 -0.113 0.000 2.559 272 G HA2 0.561 4.544 3.960 0.037 0.000 0.291 272 G HA3 0.561 4.544 3.960 0.037 0.000 0.291 272 G C -1.807 173.028 174.900 -0.109 0.000 1.424 272 G CA -0.894 44.076 45.100 -0.216 0.000 0.786 272 G HN 0.413 nan 8.290 nan 0.000 0.485 273 R N -1.231 119.155 120.500 -0.190 0.000 2.752 273 R HA 0.900 5.262 4.340 0.037 0.000 0.271 273 R C -0.142 175.836 176.300 -0.536 0.000 1.026 273 R CA -0.427 55.451 56.100 -0.369 0.000 0.901 273 R CB 1.552 31.711 30.300 -0.235 0.000 1.243 273 R HN 1.872 nan 8.270 nan 0.000 0.463 274 G N -0.293 107.908 108.800 -0.999 0.000 2.428 274 G HA2 0.423 4.405 3.960 0.037 0.000 0.305 274 G HA3 0.423 4.405 3.960 0.037 0.000 0.305 274 G C -1.654 172.960 174.900 -0.477 0.000 1.260 274 G CA -0.115 44.602 45.100 -0.638 0.000 0.853 274 G HN 0.598 nan 8.290 nan 0.000 0.480 275 T N -0.318 114.249 114.554 0.020 0.000 2.909 275 T HA 0.665 5.037 4.350 0.037 0.000 0.299 275 T C -0.642 174.283 174.700 0.374 0.000 1.073 275 T CA -0.314 61.918 62.100 0.220 0.000 0.999 275 T CB 1.049 69.983 68.868 0.110 0.000 1.098 275 T HN 1.081 nan 8.240 nan 0.000 0.477 276 I N 1.916 122.724 120.570 0.395 0.000 2.797 276 I HA 0.669 4.862 4.170 0.037 0.000 0.307 276 I C 1.069 177.321 176.117 0.225 0.000 1.033 276 I CA -1.152 60.334 61.300 0.311 0.000 1.071 276 I CB 2.049 40.246 38.000 0.327 0.000 1.255 276 I HN 0.405 nan 8.210 nan 0.000 0.445 277 V N 1.450 121.463 119.914 0.165 0.000 3.623 277 V HA 0.246 4.389 4.120 0.037 0.000 0.271 277 V C 0.265 176.439 176.094 0.134 0.000 1.248 277 V CA 0.388 62.762 62.300 0.125 0.000 1.156 277 V CB -1.487 30.390 31.823 0.090 0.000 0.870 277 V HN 0.679 nan 8.190 nan 0.000 0.453 278 L N 0.000 121.327 121.223 0.173 0.000 2.949 278 L HA 0.000 4.362 4.340 0.037 0.000 0.249 278 L CA 0.000 54.959 54.840 0.198 0.000 0.813 278 L CB 0.000 42.115 42.059 0.094 0.000 0.961 278 L HN 0.000 nan 8.230 nan 0.000 0.502