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 1tzb_1_B DATA FIRST_RESID 2 DATA SEQUENCE SQLLQDYLNW ENYILRRVDF PTSYVVEGEV VRIEAMPRLY ISGMGGSGVV DATA SEQUENCE ADLIRDFSLT WNWEVEVIAV KDYFLKARDG LLIAVSYSGN TIETLYTVEY DATA SEQUENCE AKRRRIPAVA ITTGGRLAQM GVPTVIVPKA SAPRAALPQL LTAALHVVAK DATA SEQUENCE VYGIDVKIPE GLEPPNEALI HKLVEEFQKR PTIIAAESMR GVAYRVKNEF DATA SEQUENCE NENAKIEPSV EILPEAHHNW IEGSERAVVA LTSPHIPKEH QERVKATVEI DATA SEQUENCE VGGSIYAVEM HPKGVLSFLR DVGIASVKLA EIRGVNPLAT PRIDALKRRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.591 174.600 -0.015 0.000 1.055 2 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 2 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 3 Q N 0.242 120.028 119.800 -0.022 0.000 2.124 3 Q HA 0.018 4.360 4.340 0.003 0.000 0.202 3 Q C 1.771 177.733 176.000 -0.064 0.000 0.977 3 Q CA 2.222 58.006 55.803 -0.033 0.000 0.850 3 Q CB -0.509 28.210 28.738 -0.032 0.000 0.901 3 Q HN 0.736 nan 8.270 nan 0.000 0.429 4 L N -0.344 120.834 121.223 -0.075 0.000 2.017 4 L HA -0.088 4.254 4.340 0.003 0.000 0.208 4 L C 2.037 178.843 176.870 -0.107 0.000 1.073 4 L CA 1.660 56.418 54.840 -0.136 0.000 0.745 4 L CB -0.968 41.037 42.059 -0.090 0.000 0.894 4 L HN 0.446 nan 8.230 nan 0.000 0.432 5 L N -0.506 120.720 121.223 0.004 0.000 2.042 5 L HA -0.230 4.112 4.340 0.003 0.000 0.210 5 L C 2.530 179.412 176.870 0.020 0.000 1.076 5 L CA 2.033 56.911 54.840 0.063 0.000 0.749 5 L CB -0.909 41.162 42.059 0.021 0.000 0.893 5 L HN 0.471 nan 8.230 nan 0.000 0.432 6 Q N -0.323 119.472 119.800 -0.008 0.000 2.124 6 Q HA -0.215 4.127 4.340 0.003 0.000 0.202 6 Q C 1.872 177.874 176.000 0.004 0.000 0.977 6 Q CA 2.025 57.830 55.803 0.004 0.000 0.850 6 Q CB -0.372 28.371 28.738 0.009 0.000 0.901 6 Q HN 0.572 nan 8.270 nan 0.000 0.429 7 D N -1.073 119.292 120.400 -0.060 0.000 2.104 7 D HA -0.180 4.462 4.640 0.003 0.000 0.194 7 D C 1.716 177.993 176.300 -0.039 0.000 0.994 7 D CA 1.363 55.323 54.000 -0.066 0.000 0.830 7 D CB -0.421 40.253 40.800 -0.210 0.000 0.959 7 D HN 0.417 nan 8.370 nan 0.000 0.452 8 Y N 0.732 120.913 120.300 -0.198 0.000 2.128 8 Y HA -0.150 4.402 4.550 0.002 0.000 0.284 8 Y C 2.552 178.207 175.900 -0.408 0.000 1.154 8 Y CA 0.515 58.222 58.100 -0.656 0.000 1.149 8 Y CB -0.286 37.792 38.460 -0.636 0.000 0.976 8 Y HN -0.052 nan 8.280 nan 0.000 0.505 9 L N -0.179 121.030 121.223 -0.024 0.000 2.131 9 L HA -0.244 4.098 4.340 0.003 0.000 0.210 9 L C 1.373 178.299 176.870 0.094 0.000 1.092 9 L CA 1.013 55.859 54.840 0.010 0.000 0.759 9 L CB -0.417 41.651 42.059 0.015 0.000 0.903 9 L HN 0.281 nan 8.230 nan 0.000 0.435 10 N N -1.401 117.395 118.700 0.160 0.000 2.383 10 N HA -0.093 4.649 4.740 0.003 0.000 0.192 10 N C 1.245 177.006 175.510 0.417 0.000 1.141 10 N CA 0.178 53.380 53.050 0.252 0.000 0.851 10 N CB 0.018 38.666 38.487 0.268 0.000 0.976 10 N HN 0.314 nan 8.380 nan 0.000 0.465 11 W N 2.355 123.747 121.300 0.155 0.000 2.325 11 W HA -0.191 4.470 4.660 0.002 0.000 0.299 11 W C 2.138 178.762 176.519 0.175 0.000 1.215 11 W CA 1.174 58.623 57.345 0.173 0.000 1.244 11 W CB -0.542 29.001 29.460 0.138 0.000 1.140 11 W HN 0.391 nan 8.180 nan 0.000 0.523 12 E N -0.720 119.683 120.200 0.337 0.000 2.265 12 E HA -0.203 4.149 4.350 0.003 0.000 0.196 12 E C 1.482 178.148 176.600 0.110 0.000 0.996 12 E CA 1.373 57.890 56.400 0.195 0.000 0.832 12 E CB -0.763 29.026 29.700 0.147 0.000 0.756 12 E HN 0.145 nan 8.360 nan 0.000 0.491 13 N N -0.077 118.681 118.700 0.095 0.000 2.512 13 N HA -0.096 4.646 4.740 0.003 0.000 0.183 13 N C 0.116 175.426 175.510 -0.332 0.000 1.073 13 N CA 0.839 53.824 53.050 -0.108 0.000 0.911 13 N CB -0.028 38.363 38.487 -0.159 0.000 0.964 13 N HN 0.401 nan 8.380 nan 0.000 0.447 14 Y N 0.064 120.388 120.300 0.039 0.000 2.584 14 Y HA 0.385 4.936 4.550 0.003 0.000 0.254 14 Y C 0.392 176.281 175.900 -0.019 0.000 1.177 14 Y CA -0.568 57.532 58.100 0.000 0.000 1.216 14 Y CB 0.327 38.771 38.460 -0.028 0.000 1.172 14 Y HN -0.135 nan 8.280 nan 0.000 0.529 15 I N 2.214 122.831 120.570 0.078 0.000 2.587 15 I HA -0.060 4.112 4.170 0.003 0.000 0.284 15 I C -0.188 175.969 176.117 0.066 0.000 1.134 15 I CA 0.378 61.715 61.300 0.062 0.000 1.410 15 I CB 0.336 38.369 38.000 0.054 0.000 1.392 15 I HN 0.019 nan 8.210 nan 0.000 0.545 16 L N 7.594 128.882 121.223 0.107 0.000 2.349 16 L HA 0.299 4.640 4.340 0.003 0.000 0.275 16 L C 1.338 178.315 176.870 0.179 0.000 1.115 16 L CA -0.602 54.302 54.840 0.106 0.000 0.820 16 L CB 0.802 42.930 42.059 0.115 0.000 1.135 16 L HN 0.601 nan 8.230 nan 0.000 0.445 17 R N 2.515 123.040 120.500 0.041 0.000 2.223 17 R HA 0.143 4.484 4.340 0.003 0.000 0.198 17 R C 0.227 176.395 176.300 -0.219 0.000 0.984 17 R CA 0.369 56.487 56.100 0.031 0.000 1.018 17 R CB 0.070 30.366 30.300 -0.007 0.000 0.945 17 R HN 0.703 nan 8.270 nan 0.000 0.479 18 R N -1.074 119.163 120.500 -0.438 0.000 2.728 18 R HA 0.492 4.834 4.340 0.003 0.000 0.274 18 R C -1.030 175.018 176.300 -0.420 0.000 1.030 18 R CA -0.853 54.876 56.100 -0.618 0.000 0.876 18 R CB 1.320 31.464 30.300 -0.260 0.000 1.259 18 R HN -0.134 nan 8.270 nan 0.000 0.468 19 V N -2.164 117.589 119.914 -0.269 0.000 3.078 19 V HA 0.679 4.800 4.120 0.003 0.000 0.311 19 V C -1.405 174.711 176.094 0.036 0.000 1.138 19 V CA -0.798 61.489 62.300 -0.023 0.000 1.007 19 V CB 2.430 34.330 31.823 0.129 0.000 1.045 19 V HN 0.842 nan 8.190 nan 0.000 0.432 20 D N 2.587 123.039 120.400 0.087 0.000 2.757 20 D HA 0.701 5.342 4.640 0.003 0.000 0.249 20 D C -1.298 175.096 176.300 0.156 0.000 1.168 20 D CA 0.255 54.268 54.000 0.021 0.000 0.870 20 D CB 2.358 43.143 40.800 -0.025 0.000 1.411 20 D HN 0.747 nan 8.370 nan 0.000 0.525 21 F N -0.425 119.514 119.950 -0.019 0.000 2.665 21 F HA 0.535 5.063 4.527 0.003 0.000 0.308 21 F C -2.919 172.878 175.800 -0.004 0.000 1.112 21 F CA -2.095 55.896 58.000 -0.015 0.000 0.972 21 F CB 0.885 39.877 39.000 -0.014 0.000 1.295 21 F HN -0.082 nan 8.300 nan 0.000 0.440 22 P HA 0.164 nan 4.420 nan 0.000 0.271 22 P C 0.371 177.752 177.300 0.134 0.000 1.216 22 P CA -0.210 62.917 63.100 0.045 0.000 0.776 22 P CB 1.344 33.096 31.700 0.087 0.000 0.881 23 T N -2.243 112.340 114.554 0.048 0.000 3.122 23 T HA 0.232 4.583 4.350 0.003 0.000 0.250 23 T C 0.574 175.369 174.700 0.159 0.000 1.067 23 T CA -0.088 62.080 62.100 0.113 0.000 0.966 23 T CB -0.511 68.359 68.868 0.002 0.000 1.002 23 T HN 0.589 nan 8.240 nan 0.000 0.542 24 S N 0.230 116.042 115.700 0.187 0.000 2.596 24 S HA 0.748 5.219 4.470 0.003 0.000 0.270 24 S C -1.397 173.390 174.600 0.311 0.000 1.155 24 S CA -1.179 57.137 58.200 0.194 0.000 0.827 24 S CB 1.634 64.868 63.200 0.057 0.000 1.130 24 S HN 0.721 nan 8.310 nan 0.000 0.467 25 Y N -2.219 118.098 120.300 0.027 0.000 2.713 25 Y HA 0.775 5.327 4.550 0.003 0.000 0.335 25 Y C -1.938 173.970 175.900 0.013 0.000 1.222 25 Y CA -1.586 56.528 58.100 0.022 0.000 1.061 25 Y CB 0.678 39.157 38.460 0.030 0.000 1.314 25 Y HN 0.550 nan 8.280 nan 0.000 0.453 26 V N 2.322 122.287 119.914 0.085 0.000 2.417 26 V HA 0.590 4.711 4.120 0.003 0.000 0.291 26 V C -0.822 175.293 176.094 0.034 0.000 1.024 26 V CA -0.821 61.471 62.300 -0.013 0.000 0.861 26 V CB 1.399 33.231 31.823 0.015 0.000 0.985 26 V HN 0.645 nan 8.190 nan 0.000 0.436 27 V N 4.315 124.206 119.914 -0.038 0.000 2.325 27 V HA 0.438 4.559 4.120 0.003 0.000 0.280 27 V C 0.356 176.441 176.094 -0.014 0.000 1.016 27 V CA -0.474 61.831 62.300 0.008 0.000 0.818 27 V CB 0.728 32.552 31.823 0.001 0.000 1.019 27 V HN 1.049 nan 8.190 nan 0.000 0.434 28 E N 3.397 123.598 120.200 0.002 0.000 2.637 28 E HA -0.274 4.077 4.350 0.003 0.000 0.265 28 E C 1.243 177.835 176.600 -0.014 0.000 1.073 28 E CA 0.637 57.033 56.400 -0.006 0.000 0.778 28 E CB -1.346 28.347 29.700 -0.011 0.000 1.362 28 E HN 1.511 nan 8.360 nan 0.000 0.413 29 G N 0.038 108.829 108.800 -0.015 0.000 2.179 29 G HA2 -0.347 3.614 3.960 0.003 0.000 0.260 29 G HA3 -0.347 3.614 3.960 0.003 0.000 0.260 29 G C -0.004 174.875 174.900 -0.034 0.000 0.977 29 G CA 0.714 45.802 45.100 -0.020 0.000 0.641 29 G HN 0.380 nan 8.290 nan 0.000 0.533 30 E N 0.042 120.212 120.200 -0.049 0.000 2.249 30 E HA 0.500 4.851 4.350 0.003 0.000 0.280 30 E C 0.132 176.668 176.600 -0.106 0.000 1.016 30 E CA -0.748 55.611 56.400 -0.069 0.000 0.830 30 E CB 2.238 31.895 29.700 -0.071 0.000 1.081 30 E HN 0.092 nan 8.360 nan 0.000 0.395 31 V N 3.837 123.687 119.914 -0.106 0.000 2.488 31 V HA 0.093 4.215 4.120 0.003 0.000 0.277 31 V C -0.033 175.935 176.094 -0.211 0.000 1.046 31 V CA -0.430 61.784 62.300 -0.144 0.000 0.986 31 V CB 1.144 32.914 31.823 -0.089 0.000 0.989 31 V HN 0.398 nan 8.190 nan 0.000 0.475 32 V N 6.678 126.357 119.914 -0.392 0.000 2.435 32 V HA 0.502 4.623 4.120 0.003 0.000 0.290 32 V C 0.204 176.111 176.094 -0.311 0.000 1.030 32 V CA -0.797 61.234 62.300 -0.449 0.000 0.881 32 V CB 1.564 32.876 31.823 -0.852 0.000 0.983 32 V HN 0.789 nan 8.190 nan 0.000 0.445 33 R N 4.295 124.725 120.500 -0.116 0.000 2.393 33 R HA 0.538 4.879 4.340 0.003 0.000 0.310 33 R C -0.925 175.416 176.300 0.069 0.000 0.968 33 R CA -0.896 55.200 56.100 -0.006 0.000 0.867 33 R CB 1.698 31.990 30.300 -0.012 0.000 1.124 33 R HN 0.490 nan 8.270 nan 0.000 0.450 34 I N 3.912 124.567 120.570 0.143 0.000 2.406 34 I HA 0.110 4.282 4.170 0.003 0.000 0.293 34 I C 0.315 176.477 176.117 0.074 0.000 1.101 34 I CA 0.551 61.946 61.300 0.159 0.000 1.334 34 I CB 0.003 38.158 38.000 0.258 0.000 1.421 34 I HN 0.469 nan 8.210 nan 0.000 0.513 35 E N 3.874 124.089 120.200 0.025 0.000 2.343 35 E HA 0.583 4.934 4.350 0.003 0.000 0.270 35 E C -0.568 175.949 176.600 -0.139 0.000 0.895 35 E CA -0.981 55.390 56.400 -0.048 0.000 0.767 35 E CB 2.543 32.224 29.700 -0.032 0.000 1.248 35 E HN 0.537 nan 8.360 nan 0.000 0.440 36 A N 2.864 125.504 122.820 -0.299 0.000 2.546 36 A HA 0.315 4.637 4.320 0.003 0.000 0.243 36 A C -0.085 177.385 177.584 -0.190 0.000 1.063 36 A CA 0.305 51.983 52.037 -0.600 0.000 0.757 36 A CB -0.093 18.498 19.000 -0.681 0.000 0.991 36 A HN 0.370 nan 8.150 nan 0.000 0.503 37 M N 2.947 122.549 119.600 0.003 0.000 2.530 37 M HA 0.332 4.813 4.480 0.003 0.000 0.307 37 M C -2.003 174.461 176.300 0.272 0.000 1.161 37 M CA -2.357 53.037 55.300 0.156 0.000 0.903 37 M CB 1.223 33.929 32.600 0.176 0.000 1.711 37 M HN 0.276 nan 8.290 nan 0.000 0.451 38 P HA -0.089 nan 4.420 nan 0.000 0.217 38 P C -0.256 177.118 177.300 0.124 0.000 1.148 38 P CA 1.380 64.576 63.100 0.160 0.000 0.828 38 P CB 0.268 32.035 31.700 0.112 0.000 0.783 39 R N -0.384 120.187 120.500 0.119 0.000 2.387 39 R HA 0.476 4.818 4.340 0.003 0.000 0.314 39 R C -0.872 175.447 176.300 0.031 0.000 0.958 39 R CA -0.613 55.486 56.100 -0.002 0.000 0.846 39 R CB 0.700 30.995 30.300 -0.007 0.000 1.147 39 R HN -0.071 nan 8.270 nan 0.000 0.447 40 L N 4.527 125.700 121.223 -0.082 0.000 2.294 40 L HA 0.444 4.785 4.340 0.003 0.000 0.283 40 L C -1.530 175.247 176.870 -0.155 0.000 1.015 40 L CA -0.470 54.381 54.840 0.017 0.000 0.831 40 L CB 0.422 42.508 42.059 0.045 0.000 1.217 40 L HN 0.526 nan 8.230 nan 0.000 0.420 41 Y N 5.604 125.961 120.300 0.096 0.000 2.313 41 Y HA 0.560 5.112 4.550 0.003 0.000 0.332 41 Y C 0.118 176.052 175.900 0.058 0.000 1.071 41 Y CA -0.292 57.848 58.100 0.068 0.000 1.169 41 Y CB 1.126 39.630 38.460 0.073 0.000 1.192 41 Y HN 0.399 nan 8.280 nan 0.000 0.487 42 I N 2.735 123.394 120.570 0.148 0.000 2.439 42 I HA 0.269 4.440 4.170 0.003 0.000 0.285 42 I C -0.452 175.707 176.117 0.071 0.000 1.021 42 I CA -0.570 60.787 61.300 0.094 0.000 1.091 42 I CB 1.703 39.738 38.000 0.057 0.000 1.242 42 I HN 0.480 nan 8.210 nan 0.000 0.439 43 S N 4.561 120.295 115.700 0.057 0.000 2.475 43 S HA 0.949 5.421 4.470 0.003 0.000 0.298 43 S C -0.323 174.272 174.600 -0.008 0.000 1.119 43 S CA -0.271 57.942 58.200 0.021 0.000 1.085 43 S CB 1.580 64.793 63.200 0.021 0.000 1.028 43 S HN 0.969 nan 8.310 nan 0.000 0.489 44 G N 3.404 112.182 108.800 -0.037 0.000 2.361 44 G HA2 0.405 4.366 3.960 0.003 0.000 0.299 44 G HA3 0.405 4.366 3.960 0.003 0.000 0.299 44 G C -1.746 173.113 174.900 -0.069 0.000 1.544 44 G CA -0.811 44.261 45.100 -0.047 0.000 0.860 44 G HN 0.591 nan 8.290 nan 0.000 0.610 45 M N 0.941 120.496 119.600 -0.074 0.000 2.508 45 M HA 0.714 5.195 4.480 0.003 0.000 0.327 45 M C 1.195 177.461 176.300 -0.057 0.000 1.160 45 M CA 0.266 55.514 55.300 -0.086 0.000 0.980 45 M CB 0.462 32.992 32.600 -0.117 0.000 1.693 45 M HN 2.152 nan 8.290 nan 0.000 0.452 46 G N 2.200 110.969 108.800 -0.052 0.000 2.622 46 G HA2 -0.302 3.659 3.960 0.003 0.000 0.307 46 G HA3 -0.302 3.659 3.960 0.003 0.000 0.307 46 G C 0.748 175.633 174.900 -0.024 0.000 1.226 46 G CA 0.540 45.620 45.100 -0.033 0.000 0.997 46 G HN 1.097 nan 8.290 nan 0.000 0.551 47 G N -0.515 108.268 108.800 -0.028 0.000 2.625 47 G HA2 0.227 4.189 3.960 0.003 0.000 0.214 47 G HA3 0.227 4.189 3.960 0.003 0.000 0.214 47 G C 1.858 176.744 174.900 -0.023 0.000 1.132 47 G CA 1.945 47.027 45.100 -0.030 0.000 0.782 47 G HN 0.899 nan 8.290 nan 0.000 0.538 48 S N 0.115 115.809 115.700 -0.010 0.000 2.427 48 S HA 0.075 4.547 4.470 0.003 0.000 0.224 48 S C 2.472 177.068 174.600 -0.008 0.000 1.047 48 S CA 0.600 58.804 58.200 0.006 0.000 0.953 48 S CB -0.098 63.113 63.200 0.019 0.000 0.824 48 S HN 0.427 nan 8.310 nan 0.000 0.502 49 G N 1.252 110.038 108.800 -0.024 0.000 2.471 49 G HA2 -0.131 3.831 3.960 0.003 0.000 0.219 49 G HA3 -0.131 3.831 3.960 0.003 0.000 0.219 49 G C 1.433 176.314 174.900 -0.032 0.000 1.125 49 G CA 0.734 45.813 45.100 -0.035 0.000 0.775 49 G HN 0.387 nan 8.290 nan 0.000 0.548 50 V N 0.651 120.554 119.914 -0.019 0.000 2.453 50 V HA -0.205 3.916 4.120 0.003 0.000 0.252 50 V C 2.847 178.932 176.094 -0.014 0.000 1.068 50 V CA 2.125 64.419 62.300 -0.010 0.000 1.070 50 V CB -0.260 31.571 31.823 0.013 0.000 0.664 50 V HN 0.215 nan 8.190 nan 0.000 0.461 51 V N 0.570 120.482 119.914 -0.003 0.000 2.295 51 V HA -0.232 3.890 4.120 0.003 0.000 0.246 51 V C 2.860 178.959 176.094 0.010 0.000 1.049 51 V CA 2.172 64.482 62.300 0.016 0.000 1.024 51 V CB -1.395 30.444 31.823 0.027 0.000 0.648 51 V HN 0.682 nan 8.190 nan 0.000 0.447 52 A N 0.046 122.863 122.820 -0.005 0.000 1.883 52 A HA -0.283 4.039 4.320 0.003 0.000 0.217 52 A C 2.010 179.564 177.584 -0.050 0.000 1.186 52 A CA 2.214 54.243 52.037 -0.013 0.000 0.624 52 A CB -0.704 18.285 19.000 -0.018 0.000 0.822 52 A HN 0.552 nan 8.150 nan 0.000 0.444 53 D N -0.053 120.305 120.400 -0.070 0.000 2.117 53 D HA -0.099 4.543 4.640 0.003 0.000 0.197 53 D C 1.965 178.172 176.300 -0.154 0.000 0.987 53 D CA 1.093 55.031 54.000 -0.102 0.000 0.829 53 D CB -0.334 40.415 40.800 -0.085 0.000 0.961 53 D HN 0.465 nan 8.370 nan 0.000 0.460 54 L N 0.492 121.617 121.223 -0.164 0.000 2.109 54 L HA -0.073 4.269 4.340 0.003 0.000 0.207 54 L C 2.388 178.989 176.870 -0.449 0.000 1.086 54 L CA 0.386 55.015 54.840 -0.350 0.000 0.760 54 L CB -0.132 41.778 42.059 -0.248 0.000 0.910 54 L HN 0.027 nan 8.230 nan 0.000 0.437 55 I N -0.024 120.480 120.570 -0.111 0.000 2.286 55 I HA -0.275 3.897 4.170 0.003 0.000 0.248 55 I C 2.693 178.710 176.117 -0.166 0.000 1.115 55 I CA 1.318 62.639 61.300 0.034 0.000 1.392 55 I CB -0.913 37.186 38.000 0.165 0.000 1.065 55 I HN 0.365 nan 8.210 nan 0.000 0.418 56 R N 1.141 121.541 120.500 -0.167 0.000 2.073 56 R HA -0.202 4.140 4.340 0.003 0.000 0.234 56 R C 1.903 178.046 176.300 -0.262 0.000 1.134 56 R CA 1.975 57.961 56.100 -0.190 0.000 0.952 56 R CB -0.092 30.125 30.300 -0.138 0.000 0.850 56 R HN 0.242 nan 8.270 nan 0.000 0.433 57 D N 0.006 120.220 120.400 -0.310 0.000 2.116 57 D HA -0.199 4.442 4.640 0.003 0.000 0.193 57 D C 1.753 177.851 176.300 -0.338 0.000 0.998 57 D CA 1.555 55.353 54.000 -0.337 0.000 0.836 57 D CB -0.435 40.105 40.800 -0.434 0.000 0.951 57 D HN 0.292 nan 8.370 nan 0.000 0.449 58 F N 1.110 120.896 119.950 -0.274 0.000 2.134 58 F HA -0.193 4.336 4.527 0.003 0.000 0.299 58 F C 2.747 178.057 175.800 -0.816 0.000 1.097 58 F CA 0.994 58.798 58.000 -0.326 0.000 1.264 58 F CB -0.347 38.471 39.000 -0.305 0.000 1.001 58 F HN -0.024 nan 8.300 nan 0.000 0.479 59 S N 0.636 115.780 115.700 -0.927 0.000 2.399 59 S HA -0.151 4.321 4.470 0.003 0.000 0.231 59 S C 1.770 176.136 174.600 -0.389 0.000 1.022 59 S CA 1.042 58.676 58.200 -0.944 0.000 0.983 59 S CB -0.835 62.095 63.200 -0.451 0.000 0.803 59 S HN 0.435 nan 8.310 nan 0.000 0.480 60 L N 0.629 121.683 121.223 -0.282 0.000 2.270 60 L HA 0.051 4.393 4.340 0.003 0.000 0.210 60 L C 2.749 179.498 176.870 -0.202 0.000 1.104 60 L CA 1.110 55.846 54.840 -0.174 0.000 0.804 60 L CB -0.825 41.161 42.059 -0.122 0.000 0.937 60 L HN 0.345 nan 8.230 nan 0.000 0.450 61 T N -1.487 112.895 114.554 -0.288 0.000 2.851 61 T HA -0.132 4.220 4.350 0.003 0.000 0.262 61 T C 0.984 175.334 174.700 -0.583 0.000 1.043 61 T CA 1.295 63.106 62.100 -0.481 0.000 1.140 61 T CB -0.186 68.307 68.868 -0.625 0.000 0.872 61 T HN 0.399 nan 8.240 nan 0.000 0.446 62 W N 1.297 122.550 121.300 -0.080 0.000 3.239 62 W HA 0.413 5.075 4.660 0.003 0.000 0.368 62 W C 0.588 177.180 176.519 0.121 0.000 1.154 62 W CA -0.801 56.565 57.345 0.035 0.000 1.860 62 W CB -0.245 29.294 29.460 0.132 0.000 1.094 62 W HN 0.122 nan 8.180 nan 0.000 0.643 63 N N 0.170 118.966 118.700 0.160 0.000 2.738 63 N HA -0.188 4.553 4.740 0.003 0.000 0.249 63 N C -0.632 175.074 175.510 0.326 0.000 1.047 63 N CA 0.498 53.650 53.050 0.170 0.000 0.707 63 N CB -1.156 37.410 38.487 0.133 0.000 0.937 63 N HN 0.041 nan 8.380 nan 0.000 0.545 64 W N 0.427 121.781 121.300 0.090 0.000 2.158 64 W HA 0.226 4.888 4.660 0.003 0.000 0.339 64 W C 1.424 177.953 176.519 0.017 0.000 1.294 64 W CA -0.356 57.017 57.345 0.047 0.000 1.231 64 W CB 0.097 29.567 29.460 0.016 0.000 1.143 64 W HN 0.219 nan 8.180 nan 0.000 0.571 65 E N 2.104 122.438 120.200 0.223 0.000 2.392 65 E HA 0.336 4.688 4.350 0.003 0.000 0.307 65 E C -1.392 175.278 176.600 0.116 0.000 1.505 65 E CA -0.117 56.366 56.400 0.138 0.000 1.716 65 E CB -0.334 29.430 29.700 0.107 0.000 1.450 65 E HN 0.201 nan 8.360 nan 0.000 0.484 66 V N 1.175 121.156 119.914 0.112 0.000 3.000 66 V HA 0.298 4.420 4.120 0.003 0.000 0.300 66 V C -1.621 174.498 176.094 0.043 0.000 1.251 66 V CA -0.867 61.457 62.300 0.041 0.000 0.972 66 V CB 2.144 33.846 31.823 -0.202 0.000 1.065 66 V HN 0.377 nan 8.190 nan 0.000 0.431 67 E N 4.573 124.777 120.200 0.006 0.000 2.046 67 E HA 0.568 4.919 4.350 0.003 0.000 0.279 67 E C -1.325 175.217 176.600 -0.098 0.000 0.989 67 E CA -0.440 55.939 56.400 -0.034 0.000 0.798 67 E CB 1.587 31.267 29.700 -0.034 0.000 1.086 67 E HN 0.603 nan 8.360 nan 0.000 0.399 68 V N 6.654 126.514 119.914 -0.090 0.000 2.407 68 V HA 0.360 4.482 4.120 0.003 0.000 0.278 68 V C 0.177 176.181 176.094 -0.151 0.000 1.037 68 V CA -0.439 61.793 62.300 -0.114 0.000 0.900 68 V CB 1.117 32.903 31.823 -0.062 0.000 0.983 68 V HN 0.639 nan 8.190 nan 0.000 0.459 69 I N 3.975 124.416 120.570 -0.215 0.000 2.447 69 I HA 0.621 4.792 4.170 0.003 0.000 0.287 69 I C 0.321 176.409 176.117 -0.048 0.000 1.023 69 I CA -0.560 60.641 61.300 -0.165 0.000 1.083 69 I CB 1.854 39.677 38.000 -0.295 0.000 1.245 69 I HN 0.665 nan 8.210 nan 0.000 0.434 70 A N 6.489 129.292 122.820 -0.028 0.000 2.331 70 A HA 0.695 5.017 4.320 0.003 0.000 0.283 70 A C -0.431 177.164 177.584 0.018 0.000 1.142 70 A CA -0.312 51.717 52.037 -0.013 0.000 0.812 70 A CB 0.667 19.632 19.000 -0.059 0.000 1.074 70 A HN 0.474 nan 8.150 nan 0.000 0.497 71 V N 3.787 123.719 119.914 0.030 0.000 2.376 71 V HA 0.328 4.450 4.120 0.003 0.000 0.287 71 V C -0.036 176.036 176.094 -0.036 0.000 1.015 71 V CA -0.455 61.857 62.300 0.021 0.000 0.834 71 V CB 1.219 33.078 31.823 0.060 0.000 1.001 71 V HN 0.908 nan 8.190 nan 0.000 0.428 72 K N 3.138 123.499 120.400 -0.066 0.000 3.122 72 K HA 0.504 4.825 4.320 0.003 0.000 0.193 72 K C -0.972 175.548 176.600 -0.134 0.000 1.141 72 K CA -0.351 55.873 56.287 -0.106 0.000 0.975 72 K CB 0.857 33.292 32.500 -0.110 0.000 1.173 72 K HN 0.700 nan 8.250 nan 0.000 0.546 73 D N -1.377 118.925 120.400 -0.163 0.000 2.639 73 D HA 0.138 4.780 4.640 0.003 0.000 0.271 73 D C 0.315 176.409 176.300 -0.344 0.000 1.254 73 D CA -0.616 53.261 54.000 -0.205 0.000 0.810 73 D CB 0.658 41.433 40.800 -0.041 0.000 1.351 73 D HN -0.018 nan 8.370 nan 0.000 0.427 74 Y N -0.015 119.931 120.300 -0.589 0.000 2.333 74 Y HA 0.140 4.691 4.550 0.002 0.000 0.290 74 Y C 0.598 176.082 175.900 -0.693 0.000 1.144 74 Y CA 0.926 58.471 58.100 -0.925 0.000 1.228 74 Y CB 0.003 37.382 38.460 -1.801 0.000 0.985 74 Y HN 0.120 nan 8.280 nan 0.000 0.542 75 F N 0.226 120.218 119.950 0.070 0.000 2.449 75 F HA 0.412 4.941 4.527 0.002 0.000 0.342 75 F C -0.559 175.136 175.800 -0.176 0.000 1.127 75 F CA -1.279 56.699 58.000 -0.037 0.000 0.975 75 F CB 1.265 40.258 39.000 -0.013 0.000 1.146 75 F HN -0.324 nan 8.300 nan 0.000 0.444 76 L N 4.911 125.983 121.223 -0.252 0.000 2.307 76 L HA 0.502 4.844 4.340 0.003 0.000 0.284 76 L C 0.267 176.750 176.870 -0.645 0.000 1.023 76 L CA -0.231 54.340 54.840 -0.449 0.000 0.810 76 L CB 1.216 42.965 42.059 -0.516 0.000 1.231 76 L HN 0.468 nan 8.230 nan 0.000 0.423 77 K N 3.945 124.170 120.400 -0.292 0.000 2.358 77 K HA 0.390 4.711 4.320 0.003 0.000 0.200 77 K C 0.110 176.700 176.600 -0.017 0.000 1.030 77 K CA 0.122 56.336 56.287 -0.120 0.000 1.097 77 K CB 0.561 33.044 32.500 -0.029 0.000 0.862 77 K HN 0.686 nan 8.250 nan 0.000 0.534 78 A N 1.636 124.382 122.820 -0.123 0.000 2.477 78 A HA 0.086 4.407 4.320 0.003 0.000 0.246 78 A C 1.326 178.967 177.584 0.095 0.000 1.078 78 A CA 0.040 52.019 52.037 -0.097 0.000 0.770 78 A CB 0.446 19.074 19.000 -0.621 0.000 1.011 78 A HN 0.145 nan 8.150 nan 0.000 0.494 79 R N 0.953 121.510 120.500 0.094 0.000 2.127 79 R HA 0.064 4.405 4.340 0.003 0.000 0.217 79 R C -0.252 176.089 176.300 0.068 0.000 1.074 79 R CA 1.952 58.102 56.100 0.084 0.000 0.991 79 R CB -0.033 30.313 30.300 0.077 0.000 0.895 79 R HN 0.942 nan 8.270 nan 0.000 0.450 80 D N -3.554 116.904 120.400 0.097 0.000 2.768 80 D HA 0.599 5.240 4.640 0.003 0.000 0.327 80 D C -0.191 176.227 176.300 0.197 0.000 1.302 80 D CA -0.225 53.841 54.000 0.109 0.000 0.897 80 D CB 0.389 41.246 40.800 0.095 0.000 1.420 80 D HN 0.171 nan 8.370 nan 0.000 0.494 81 G N -1.525 107.400 108.800 0.209 0.000 2.315 81 G HA2 0.459 4.420 3.960 0.003 0.000 0.296 81 G HA3 0.459 4.420 3.960 0.003 0.000 0.296 81 G C -2.225 172.828 174.900 0.256 0.000 1.289 81 G CA -0.474 44.810 45.100 0.307 0.000 0.996 81 G HN 1.003 nan 8.290 nan 0.000 0.487 82 L N -0.383 121.023 121.223 0.306 0.000 2.365 82 L HA 0.936 5.277 4.340 0.003 0.000 0.273 82 L C -0.816 176.228 176.870 0.290 0.000 1.000 82 L CA -1.055 53.935 54.840 0.251 0.000 0.819 82 L CB 1.635 43.834 42.059 0.235 0.000 1.284 82 L HN 1.022 nan 8.230 nan 0.000 0.418 83 L N 5.909 127.264 121.223 0.220 0.000 2.313 83 L HA 0.626 4.968 4.340 0.003 0.000 0.283 83 L C -1.062 175.882 176.870 0.122 0.000 1.013 83 L CA -0.040 54.918 54.840 0.197 0.000 0.816 83 L CB 1.269 43.422 42.059 0.157 0.000 1.236 83 L HN 0.574 nan 8.230 nan 0.000 0.419 84 I N 5.313 125.948 120.570 0.107 0.000 2.330 84 I HA 0.553 4.724 4.170 0.003 0.000 0.289 84 I C -0.068 176.071 176.117 0.037 0.000 1.001 84 I CA -0.523 60.803 61.300 0.042 0.000 1.193 84 I CB 1.646 39.670 38.000 0.039 0.000 1.345 84 I HN 0.784 nan 8.210 nan 0.000 0.461 85 A N 7.144 129.968 122.820 0.007 0.000 2.258 85 A HA 0.690 5.011 4.320 0.003 0.000 0.316 85 A C -0.562 177.014 177.584 -0.013 0.000 1.279 85 A CA -0.449 51.591 52.037 0.004 0.000 0.876 85 A CB 0.701 19.703 19.000 0.003 0.000 1.170 85 A HN 0.459 nan 8.150 nan 0.000 0.520 86 V N 2.446 122.356 119.914 -0.006 0.000 2.384 86 V HA 0.674 4.796 4.120 0.003 0.000 0.287 86 V C 0.267 176.359 176.094 -0.003 0.000 1.020 86 V CA -0.245 62.052 62.300 -0.005 0.000 0.850 86 V CB 1.245 33.072 31.823 0.006 0.000 0.987 86 V HN 0.883 nan 8.190 nan 0.000 0.436 87 S N 3.290 118.989 115.700 -0.002 0.000 2.750 87 S HA 0.351 4.822 4.470 0.003 0.000 0.276 87 S C 0.161 174.777 174.600 0.027 0.000 1.165 87 S CA -0.530 57.678 58.200 0.013 0.000 1.047 87 S CB 0.789 63.984 63.200 -0.010 0.000 1.056 87 S HN 0.706 nan 8.310 nan 0.000 0.481 88 Y N 4.959 125.232 120.300 -0.045 0.000 2.081 88 Y HA -0.217 4.335 4.550 0.002 0.000 0.280 88 Y C 2.434 178.310 175.900 -0.041 0.000 1.163 88 Y CA 2.956 61.028 58.100 -0.046 0.000 1.135 88 Y CB -0.430 37.998 38.460 -0.053 0.000 0.970 88 Y HN 0.777 nan 8.280 nan 0.000 0.498 89 S N -1.117 114.611 115.700 0.047 0.000 2.428 89 S HA 0.100 4.572 4.470 0.003 0.000 0.230 89 S C 1.932 176.482 174.600 -0.084 0.000 1.014 89 S CA 0.897 59.075 58.200 -0.038 0.000 0.957 89 S CB -0.620 62.623 63.200 0.071 0.000 0.784 89 S HN 1.116 nan 8.310 nan 0.000 0.499 90 G N 1.572 110.338 108.800 -0.057 0.000 2.179 90 G HA2 -0.237 3.724 3.960 0.003 0.000 0.260 90 G HA3 -0.237 3.724 3.960 0.003 0.000 0.260 90 G C 0.506 175.391 174.900 -0.024 0.000 0.977 90 G CA 0.329 45.399 45.100 -0.049 0.000 0.641 90 G HN 0.552 nan 8.290 nan 0.000 0.533 91 N N 0.315 119.008 118.700 -0.012 0.000 2.177 91 N HA 0.126 4.868 4.740 0.003 0.000 0.218 91 N C 0.266 175.775 175.510 -0.002 0.000 1.182 91 N CA 0.549 53.599 53.050 -0.001 0.000 0.882 91 N CB 0.555 39.044 38.487 0.003 0.000 1.052 91 N HN 0.345 nan 8.380 nan 0.000 0.519 92 T N 1.754 116.300 114.554 -0.015 0.000 2.751 92 T HA 0.055 4.407 4.350 0.003 0.000 0.290 92 T C 1.685 176.348 174.700 -0.062 0.000 0.919 92 T CA -0.213 61.861 62.100 -0.045 0.000 1.136 92 T CB 1.063 69.897 68.868 -0.058 0.000 0.875 92 T HN 0.005 nan 8.240 nan 0.000 0.532 93 I N 3.435 123.961 120.570 -0.073 0.000 2.226 93 I HA -0.115 4.056 4.170 0.003 0.000 0.245 93 I C 1.993 178.021 176.117 -0.149 0.000 1.100 93 I CA 1.660 62.946 61.300 -0.024 0.000 1.374 93 I CB -0.215 37.810 38.000 0.042 0.000 1.057 93 I HN 0.598 nan 8.210 nan 0.000 0.413 94 E N -0.267 119.642 120.200 -0.484 0.000 2.085 94 E HA -0.196 4.156 4.350 0.003 0.000 0.194 94 E C 2.127 178.556 176.600 -0.285 0.000 0.994 94 E CA 2.176 58.129 56.400 -0.745 0.000 0.801 94 E CB -0.623 28.567 29.700 -0.850 0.000 0.743 94 E HN 0.469 nan 8.360 nan 0.000 0.453 95 T N 0.955 115.408 114.554 -0.169 0.000 2.821 95 T HA -0.046 4.305 4.350 0.003 0.000 0.267 95 T C 1.866 176.574 174.700 0.013 0.000 1.046 95 T CA 0.731 62.791 62.100 -0.067 0.000 1.139 95 T CB -0.191 68.643 68.868 -0.058 0.000 0.871 95 T HN 0.054 nan 8.240 nan 0.000 0.454 96 L N -0.466 120.784 121.223 0.044 0.000 2.046 96 L HA -0.107 4.234 4.340 0.003 0.000 0.208 96 L C 2.428 179.398 176.870 0.167 0.000 1.077 96 L CA 1.442 56.338 54.840 0.094 0.000 0.747 96 L CB -0.699 41.420 42.059 0.100 0.000 0.896 96 L HN 0.205 nan 8.230 nan 0.000 0.432 97 Y N 0.907 121.210 120.300 0.005 0.000 2.165 97 Y HA -0.299 4.253 4.550 0.003 0.000 0.286 97 Y C 3.150 179.087 175.900 0.061 0.000 1.155 97 Y CA 1.915 60.042 58.100 0.045 0.000 1.164 97 Y CB -1.118 37.364 38.460 0.037 0.000 0.978 97 Y HN 0.365 nan 8.280 nan 0.000 0.513 98 T N -3.380 111.283 114.554 0.180 0.000 2.867 98 T HA -0.116 4.236 4.350 0.003 0.000 0.268 98 T C 1.959 176.757 174.700 0.163 0.000 1.057 98 T CA 1.374 63.552 62.100 0.130 0.000 1.136 98 T CB -1.015 67.878 68.868 0.042 0.000 0.874 98 T HN 0.103 nan 8.240 nan 0.000 0.466 99 V N 1.700 121.685 119.914 0.118 0.000 2.453 99 V HA -0.077 4.044 4.120 0.003 0.000 0.247 99 V C 2.737 178.893 176.094 0.103 0.000 1.048 99 V CA 1.726 64.084 62.300 0.096 0.000 1.049 99 V CB -0.651 31.202 31.823 0.050 0.000 0.672 99 V HN 0.550 nan 8.190 nan 0.000 0.457 100 E N -0.670 119.589 120.200 0.099 0.000 2.077 100 E HA -0.263 4.089 4.350 0.003 0.000 0.193 100 E C 2.087 178.745 176.600 0.097 0.000 0.989 100 E CA 1.741 58.181 56.400 0.068 0.000 0.800 100 E CB -0.277 29.432 29.700 0.015 0.000 0.746 100 E HN 0.756 nan 8.360 nan 0.000 0.452 101 Y N 1.342 121.661 120.300 0.031 0.000 2.145 101 Y HA -0.265 4.286 4.550 0.003 0.000 0.286 101 Y C 2.279 178.195 175.900 0.028 0.000 1.145 101 Y CA 1.626 59.749 58.100 0.038 0.000 1.148 101 Y CB -0.352 38.148 38.460 0.067 0.000 0.981 101 Y HN -0.002 nan 8.280 nan 0.000 0.507 102 A N 0.544 123.467 122.820 0.171 0.000 1.908 102 A HA -0.238 4.083 4.320 0.003 0.000 0.218 102 A C 2.196 179.779 177.584 -0.001 0.000 1.181 102 A CA 2.187 54.269 52.037 0.075 0.000 0.627 102 A CB -0.641 18.445 19.000 0.142 0.000 0.818 102 A HN 0.564 nan 8.150 nan 0.000 0.445 103 K N -0.747 119.674 120.400 0.035 0.000 2.057 103 K HA -0.109 4.213 4.320 0.003 0.000 0.207 103 K C 2.294 178.873 176.600 -0.035 0.000 1.049 103 K CA 1.446 57.757 56.287 0.039 0.000 0.931 103 K CB -0.192 32.348 32.500 0.066 0.000 0.714 103 K HN 0.387 nan 8.250 nan 0.000 0.440 104 R N 0.244 120.693 120.500 -0.085 0.000 2.115 104 R HA -0.006 4.336 4.340 0.003 0.000 0.230 104 R C 1.681 177.873 176.300 -0.179 0.000 1.111 104 R CA 0.848 56.874 56.100 -0.123 0.000 0.976 104 R CB 0.071 30.290 30.300 -0.135 0.000 0.870 104 R HN 0.013 nan 8.270 nan 0.000 0.445 105 R N 0.454 120.789 120.500 -0.275 0.000 2.359 105 R HA 0.158 4.500 4.340 0.003 0.000 0.231 105 R C 0.083 176.295 176.300 -0.147 0.000 0.913 105 R CA -0.035 55.894 56.100 -0.286 0.000 1.075 105 R CB 0.077 30.046 30.300 -0.551 0.000 1.087 105 R HN 0.207 nan 8.270 nan 0.000 0.515 106 R N 0.181 120.622 120.500 -0.098 0.000 3.651 106 R HA -0.148 4.194 4.340 0.003 0.000 0.292 106 R C -0.410 175.877 176.300 -0.022 0.000 1.161 106 R CA 0.595 56.660 56.100 -0.058 0.000 0.787 106 R CB -2.313 27.952 30.300 -0.059 0.000 1.249 106 R HN 0.176 nan 8.270 nan 0.000 0.476 107 I N 3.001 123.571 120.570 -0.000 0.000 2.325 107 I HA 0.205 4.377 4.170 0.003 0.000 0.291 107 I C -1.453 174.734 176.117 0.116 0.000 1.019 107 I CA -2.240 59.095 61.300 0.059 0.000 1.302 107 I CB 0.806 38.848 38.000 0.069 0.000 1.401 107 I HN -0.197 nan 8.210 nan 0.000 0.485 108 P HA 0.156 nan 4.420 nan 0.000 0.268 108 P C -0.986 176.445 177.300 0.219 0.000 1.205 108 P CA -0.170 63.065 63.100 0.225 0.000 0.771 108 P CB 1.067 32.873 31.700 0.176 0.000 0.858 109 A N 2.845 125.808 122.820 0.238 0.000 2.422 109 A HA 0.608 4.930 4.320 0.003 0.000 0.302 109 A C -1.099 176.462 177.584 -0.039 0.000 1.041 109 A CA -0.621 51.468 52.037 0.088 0.000 0.708 109 A CB 1.560 20.601 19.000 0.068 0.000 1.257 109 A HN 0.285 nan 8.150 nan 0.000 0.414 110 V N 1.451 121.323 119.914 -0.069 0.000 2.487 110 V HA 0.720 4.841 4.120 0.003 0.000 0.298 110 V C 0.491 176.498 176.094 -0.146 0.000 1.028 110 V CA -0.323 61.870 62.300 -0.179 0.000 0.860 110 V CB 1.479 33.108 31.823 -0.323 0.000 0.991 110 V HN 1.308 nan 8.190 nan 0.000 0.427 111 A N 5.915 128.645 122.820 -0.150 0.000 2.306 111 A HA 0.903 5.225 4.320 0.003 0.000 0.314 111 A C -0.640 176.881 177.584 -0.106 0.000 1.164 111 A CA -0.474 51.500 52.037 -0.105 0.000 0.822 111 A CB 0.562 19.507 19.000 -0.092 0.000 1.130 111 A HN 0.780 nan 8.150 nan 0.000 0.496 112 I N 1.523 122.048 120.570 -0.075 0.000 2.439 112 I HA 0.562 4.734 4.170 0.003 0.000 0.285 112 I C -0.027 176.058 176.117 -0.053 0.000 1.021 112 I CA -0.058 61.206 61.300 -0.060 0.000 1.091 112 I CB 2.195 40.171 38.000 -0.041 0.000 1.242 112 I HN 0.728 nan 8.210 nan 0.000 0.439 113 T N 1.517 116.027 114.554 -0.073 0.000 2.749 113 T HA 0.190 4.541 4.350 0.003 0.000 0.310 113 T C 0.652 175.249 174.700 -0.171 0.000 1.496 113 T CA 0.126 62.157 62.100 -0.116 0.000 1.006 113 T CB 1.541 70.349 68.868 -0.101 0.000 1.457 113 T HN 0.702 nan 8.240 nan 0.000 0.497 114 T N -0.785 113.588 114.554 -0.301 0.000 3.067 114 T HA 0.562 4.914 4.350 0.003 0.000 0.257 114 T C 1.263 175.847 174.700 -0.194 0.000 1.105 114 T CA 1.355 63.273 62.100 -0.304 0.000 1.104 114 T CB -0.052 68.495 68.868 -0.535 0.000 0.925 114 T HN 1.372 nan 8.240 nan 0.000 0.498 115 G N -0.097 108.605 108.800 -0.163 0.000 2.520 115 G HA2 0.456 4.417 3.960 0.003 0.000 0.067 115 G HA3 0.456 4.417 3.960 0.003 0.000 0.067 115 G C 0.367 175.216 174.900 -0.085 0.000 0.977 115 G CA 0.123 45.160 45.100 -0.105 0.000 1.152 115 G HN 1.275 nan 8.290 nan 0.000 0.479 116 G N -0.372 108.387 108.800 -0.067 0.000 2.641 116 G HA2 -0.135 3.826 3.960 0.003 0.000 0.254 116 G HA3 -0.135 3.826 3.960 0.003 0.000 0.254 116 G C 0.999 175.879 174.900 -0.033 0.000 1.315 116 G CA 0.924 45.997 45.100 -0.046 0.000 0.907 116 G HN 1.014 nan 8.290 nan 0.000 0.572 117 R N -0.800 119.687 120.500 -0.021 0.000 2.120 117 R HA -0.049 4.293 4.340 0.003 0.000 0.234 117 R C 2.692 178.982 176.300 -0.017 0.000 1.123 117 R CA 1.663 57.756 56.100 -0.012 0.000 0.975 117 R CB -0.796 29.504 30.300 0.001 0.000 0.866 117 R HN 0.498 nan 8.270 nan 0.000 0.446 118 L N 1.044 122.253 121.223 -0.024 0.000 2.083 118 L HA -0.031 4.310 4.340 0.003 0.000 0.209 118 L C 2.081 178.926 176.870 -0.041 0.000 1.083 118 L CA 1.829 56.651 54.840 -0.029 0.000 0.752 118 L CB -0.686 41.352 42.059 -0.035 0.000 0.899 118 L HN 0.114 nan 8.230 nan 0.000 0.433 119 A N -1.571 121.222 122.820 -0.046 0.000 2.216 119 A HA -0.081 4.241 4.320 0.003 0.000 0.214 119 A C 1.626 179.188 177.584 -0.037 0.000 1.160 119 A CA 0.867 52.876 52.037 -0.047 0.000 0.725 119 A CB -0.313 18.657 19.000 -0.050 0.000 0.784 119 A HN 0.590 nan 8.150 nan 0.000 0.472 120 Q N -1.187 118.596 119.800 -0.029 0.000 2.172 120 Q HA 0.328 4.670 4.340 0.003 0.000 0.217 120 Q C 0.827 176.818 176.000 -0.015 0.000 0.832 120 Q CA 0.097 55.888 55.803 -0.020 0.000 1.010 120 Q CB 0.318 29.047 28.738 -0.014 0.000 1.133 120 Q HN 0.729 nan 8.270 nan 0.000 0.489 121 M N -0.845 118.741 119.600 -0.023 0.000 2.428 121 M HA 0.169 4.650 4.480 0.003 0.000 0.239 121 M C 0.639 176.928 176.300 -0.017 0.000 1.121 121 M CA 0.391 55.682 55.300 -0.016 0.000 1.019 121 M CB 0.498 33.089 32.600 -0.016 0.000 1.485 121 M HN 0.352 nan 8.290 nan 0.000 0.484 122 G N 1.696 110.477 108.800 -0.031 0.000 2.147 122 G HA2 -0.204 3.758 3.960 0.003 0.000 0.244 122 G HA3 -0.204 3.758 3.960 0.003 0.000 0.244 122 G C 0.006 174.840 174.900 -0.110 0.000 1.005 122 G CA 0.300 45.389 45.100 -0.019 0.000 0.713 122 G HN 0.508 nan 8.290 nan 0.000 0.515 123 V N -3.290 116.478 119.914 -0.244 0.000 2.881 123 V HA 0.904 5.026 4.120 0.003 0.000 0.316 123 V C -2.053 173.800 176.094 -0.402 0.000 1.070 123 V CA -3.018 58.922 62.300 -0.600 0.000 0.976 123 V CB 1.767 33.297 31.823 -0.488 0.000 1.038 123 V HN 0.007 nan 8.190 nan 0.000 0.446 124 P HA 0.239 nan 4.420 nan 0.000 0.262 124 P C -0.451 176.780 177.300 -0.116 0.000 1.182 124 P CA 0.692 63.711 63.100 -0.134 0.000 0.761 124 P CB 0.194 31.901 31.700 0.012 0.000 0.795 125 T N 2.607 117.135 114.554 -0.043 0.000 2.879 125 T HA 0.332 4.684 4.350 0.003 0.000 0.290 125 T C -0.473 174.221 174.700 -0.011 0.000 0.993 125 T CA -0.470 61.595 62.100 -0.058 0.000 0.975 125 T CB 1.061 69.894 68.868 -0.057 0.000 0.981 125 T HN -0.071 nan 8.240 nan 0.000 0.439 126 V N 5.052 124.942 119.914 -0.041 0.000 2.364 126 V HA 0.363 4.484 4.120 0.003 0.000 0.272 126 V C 0.031 176.110 176.094 -0.024 0.000 1.036 126 V CA -0.857 61.440 62.300 -0.005 0.000 0.880 126 V CB 0.743 32.554 31.823 -0.019 0.000 0.991 126 V HN 0.723 nan 8.190 nan 0.000 0.460 127 I N 6.544 127.105 120.570 -0.015 0.000 2.371 127 I HA 0.328 4.500 4.170 0.003 0.000 0.290 127 I C 0.273 176.377 176.117 -0.022 0.000 1.028 127 I CA 0.104 61.383 61.300 -0.034 0.000 1.345 127 I CB 1.472 39.452 38.000 -0.033 0.000 1.407 127 I HN 0.496 nan 8.210 nan 0.000 0.501 128 V N 5.769 125.660 119.914 -0.037 0.000 2.881 128 V HA 0.699 4.821 4.120 0.003 0.000 0.316 128 V C -2.584 173.505 176.094 -0.009 0.000 1.070 128 V CA -2.302 59.995 62.300 -0.005 0.000 0.976 128 V CB 1.334 33.162 31.823 0.009 0.000 1.038 128 V HN 0.493 nan 8.190 nan 0.000 0.446 129 P HA 0.294 nan 4.420 nan 0.000 0.272 129 P C -0.673 176.647 177.300 0.033 0.000 1.223 129 P CA -0.207 62.941 63.100 0.080 0.000 0.784 129 P CB 0.319 32.166 31.700 0.245 0.000 0.923 130 K N 0.991 121.404 120.400 0.022 0.000 2.168 130 K HA 0.655 4.976 4.320 0.003 0.000 0.258 130 K C 0.104 176.709 176.600 0.009 0.000 1.010 130 K CA -0.479 55.855 56.287 0.077 0.000 0.929 130 K CB 0.722 33.255 32.500 0.053 0.000 0.998 130 K HN 0.510 nan 8.250 nan 0.000 0.479 131 A N 0.306 123.168 122.820 0.070 0.000 2.548 131 A HA 0.355 4.677 4.320 0.003 0.000 0.282 131 A C 0.570 178.104 177.584 -0.084 0.000 1.288 131 A CA -0.617 51.345 52.037 -0.125 0.000 0.748 131 A CB 0.860 19.708 19.000 -0.254 0.000 1.339 131 A HN 0.562 nan 8.150 nan 0.000 0.475 132 S N -0.598 115.015 115.700 -0.146 0.000 2.453 132 S HA 0.391 4.862 4.470 0.003 0.000 0.231 132 S C 0.667 175.170 174.600 -0.161 0.000 1.005 132 S CA 1.141 59.268 58.200 -0.122 0.000 0.949 132 S CB -0.248 62.874 63.200 -0.129 0.000 0.774 132 S HN 1.605 nan 8.310 nan 0.000 0.510 133 A N 0.118 122.766 122.820 -0.287 0.000 2.597 133 A HA 0.610 4.932 4.320 0.003 0.000 0.292 133 A C -2.589 174.588 177.584 -0.678 0.000 1.057 133 A CA -1.214 50.596 52.037 -0.379 0.000 0.674 133 A CB 0.177 19.035 19.000 -0.237 0.000 1.278 133 A HN -0.098 nan 8.150 nan 0.000 0.416 134 P HA -0.261 nan 4.420 nan 0.000 0.216 134 P C 1.540 178.615 177.300 -0.376 0.000 1.157 134 P CA 2.221 64.850 63.100 -0.786 0.000 0.880 134 P CB -0.063 31.417 31.700 -0.367 0.000 0.791 135 R N -0.284 120.084 120.500 -0.220 0.000 2.120 135 R HA 0.019 4.361 4.340 0.003 0.000 0.234 135 R C 2.007 178.310 176.300 0.006 0.000 1.123 135 R CA 1.653 57.720 56.100 -0.054 0.000 0.975 135 R CB -1.431 28.877 30.300 0.013 0.000 0.866 135 R HN 0.050 nan 8.270 nan 0.000 0.446 136 A N 1.161 123.878 122.820 -0.172 0.000 2.168 136 A HA 0.221 4.543 4.320 0.003 0.000 0.215 136 A C 1.994 179.524 177.584 -0.091 0.000 1.152 136 A CA 0.943 52.875 52.037 -0.174 0.000 0.716 136 A CB -0.125 18.665 19.000 -0.350 0.000 0.794 136 A HN 0.497 nan 8.150 nan 0.000 0.465 137 A N -0.861 121.821 122.820 -0.230 0.000 2.460 137 A HA 0.439 4.761 4.320 0.003 0.000 0.258 137 A C 1.496 178.908 177.584 -0.287 0.000 1.300 137 A CA 0.123 52.011 52.037 -0.249 0.000 0.913 137 A CB -0.459 18.468 19.000 -0.123 0.000 1.031 137 A HN 0.434 nan 8.150 nan 0.000 0.512 138 L N 0.858 121.834 121.223 -0.411 0.000 2.013 138 L HA -0.059 4.283 4.340 0.003 0.000 0.212 138 L C -0.844 175.728 176.870 -0.496 0.000 1.073 138 L CA 2.597 57.171 54.840 -0.444 0.000 0.753 138 L CB -1.042 40.727 42.059 -0.484 0.000 0.890 138 L HN 0.178 nan 8.230 nan 0.000 0.432 139 P HA -0.219 nan 4.420 nan 0.000 0.215 139 P C 1.453 178.665 177.300 -0.147 0.000 1.157 139 P CA 1.812 64.668 63.100 -0.407 0.000 0.868 139 P CB -0.347 31.118 31.700 -0.392 0.000 0.788 140 Q N -0.331 119.410 119.800 -0.098 0.000 2.123 140 Q HA -0.080 4.261 4.340 0.003 0.000 0.199 140 Q C 2.163 178.171 176.000 0.012 0.000 0.966 140 Q CA 1.358 57.170 55.803 0.015 0.000 0.845 140 Q CB -1.380 27.403 28.738 0.074 0.000 0.907 140 Q HN 0.282 nan 8.270 nan 0.000 0.439 141 L N 0.257 121.469 121.223 -0.018 0.000 2.027 141 L HA -0.165 4.177 4.340 0.003 0.000 0.206 141 L C 2.547 179.427 176.870 0.016 0.000 1.074 141 L CA 0.856 55.701 54.840 0.008 0.000 0.745 141 L CB -0.521 41.543 42.059 0.008 0.000 0.898 141 L HN 0.180 nan 8.230 nan 0.000 0.433 142 L N -0.217 121.004 121.223 -0.003 0.000 2.027 142 L HA -0.166 4.176 4.340 0.003 0.000 0.206 142 L C 2.744 179.652 176.870 0.063 0.000 1.074 142 L CA 2.469 57.335 54.840 0.045 0.000 0.745 142 L CB -0.781 41.309 42.059 0.050 0.000 0.898 142 L HN 0.435 nan 8.230 nan 0.000 0.433 143 T N -3.043 111.536 114.554 0.043 0.000 2.867 143 T HA -0.046 4.305 4.350 0.003 0.000 0.268 143 T C 1.915 176.703 174.700 0.146 0.000 1.057 143 T CA 0.876 63.007 62.100 0.052 0.000 1.136 143 T CB -0.838 68.069 68.868 0.064 0.000 0.874 143 T HN 0.356 nan 8.240 nan 0.000 0.466 144 A N 2.157 125.060 122.820 0.138 0.000 1.883 144 A HA 0.226 4.548 4.320 0.003 0.000 0.217 144 A C 2.854 180.508 177.584 0.116 0.000 1.186 144 A CA 2.129 54.252 52.037 0.142 0.000 0.624 144 A CB -1.493 17.549 19.000 0.070 0.000 0.822 144 A HN 0.770 nan 8.150 nan 0.000 0.444 145 A N -0.532 122.335 122.820 0.077 0.000 1.930 145 A HA 0.007 4.328 4.320 0.003 0.000 0.217 145 A C 2.181 179.824 177.584 0.098 0.000 1.175 145 A CA 1.423 53.502 52.037 0.071 0.000 0.627 145 A CB -0.586 18.460 19.000 0.076 0.000 0.815 145 A HN 0.473 nan 8.150 nan 0.000 0.443 146 L N -1.322 119.951 121.223 0.084 0.000 2.046 146 L HA -0.204 4.138 4.340 0.003 0.000 0.208 146 L C 2.650 179.508 176.870 -0.021 0.000 1.077 146 L CA 1.311 56.169 54.840 0.030 0.000 0.747 146 L CB -0.721 41.303 42.059 -0.059 0.000 0.896 146 L HN 0.470 nan 8.230 nan 0.000 0.432 147 H N -0.849 118.255 119.070 0.056 0.000 2.387 147 H HA -0.110 4.448 4.556 0.003 0.000 0.299 147 H C 2.382 177.787 175.328 0.128 0.000 1.090 147 H CA 1.571 57.662 56.048 0.072 0.000 1.332 147 H CB -0.008 29.802 29.762 0.080 0.000 1.386 147 H HN 0.158 nan 8.280 nan 0.000 0.516 148 V N 0.401 120.450 119.914 0.226 0.000 2.295 148 V HA -0.199 3.923 4.120 0.003 0.000 0.246 148 V C 2.777 178.994 176.094 0.205 0.000 1.049 148 V CA 1.248 63.652 62.300 0.174 0.000 1.024 148 V CB -0.618 31.149 31.823 -0.093 0.000 0.648 148 V HN 0.172 nan 8.190 nan 0.000 0.447 149 V N 0.330 120.337 119.914 0.155 0.000 2.343 149 V HA -0.274 3.847 4.120 0.003 0.000 0.247 149 V C 2.713 178.877 176.094 0.115 0.000 1.051 149 V CA 2.066 64.464 62.300 0.163 0.000 1.036 149 V CB -1.150 30.685 31.823 0.021 0.000 0.654 149 V HN 0.565 nan 8.190 nan 0.000 0.451 150 A N -0.216 122.623 122.820 0.033 0.000 1.902 150 A HA -0.287 4.034 4.320 0.003 0.000 0.217 150 A C 2.352 179.973 177.584 0.061 0.000 1.181 150 A CA 2.314 54.348 52.037 -0.006 0.000 0.623 150 A CB -0.488 18.501 19.000 -0.019 0.000 0.818 150 A HN 0.543 nan 8.150 nan 0.000 0.443 151 K N -0.514 119.966 120.400 0.134 0.000 2.057 151 K HA -0.057 4.264 4.320 0.003 0.000 0.206 151 K C 1.747 178.399 176.600 0.087 0.000 1.050 151 K CA 1.560 57.916 56.287 0.115 0.000 0.935 151 K CB -0.164 32.441 32.500 0.176 0.000 0.715 151 K HN 0.241 nan 8.250 nan 0.000 0.439 152 V N 0.071 120.065 119.914 0.133 0.000 2.407 152 V HA -0.153 3.969 4.120 0.003 0.000 0.245 152 V C 1.519 177.508 176.094 -0.176 0.000 1.041 152 V CA 1.390 63.689 62.300 -0.002 0.000 1.040 152 V CB -0.391 31.440 31.823 0.014 0.000 0.671 152 V HN 0.289 nan 8.190 nan 0.000 0.455 153 Y N 0.130 120.420 120.300 -0.018 0.000 2.497 153 Y HA 0.431 4.982 4.550 0.003 0.000 0.265 153 Y C 2.012 177.859 175.900 -0.088 0.000 1.111 153 Y CA 0.529 58.593 58.100 -0.059 0.000 1.288 153 Y CB 0.206 38.600 38.460 -0.110 0.000 1.082 153 Y HN 0.312 nan 8.280 nan 0.000 0.536 154 G N 1.152 109.972 108.800 0.034 0.000 2.155 154 G HA2 -0.319 3.642 3.960 0.003 0.000 0.257 154 G HA3 -0.319 3.642 3.960 0.003 0.000 0.257 154 G C 0.163 175.014 174.900 -0.081 0.000 0.983 154 G CA 0.169 45.255 45.100 -0.023 0.000 0.676 154 G HN 0.301 nan 8.290 nan 0.000 0.528 155 I N 1.018 121.496 120.570 -0.153 0.000 2.634 155 I HA 0.217 4.389 4.170 0.003 0.000 0.284 155 I C 0.655 176.597 176.117 -0.292 0.000 1.124 155 I CA -0.228 60.874 61.300 -0.330 0.000 1.417 155 I CB 0.772 38.335 38.000 -0.728 0.000 1.396 155 I HN 0.229 nan 8.210 nan 0.000 0.571 156 D N 5.654 125.897 120.400 -0.262 0.000 2.336 156 D HA 0.107 4.749 4.640 0.003 0.000 0.249 156 D C 0.678 176.817 176.300 -0.269 0.000 1.213 156 D CA -0.458 53.408 54.000 -0.222 0.000 0.870 156 D CB 1.147 41.843 40.800 -0.173 0.000 1.076 156 D HN 0.307 nan 8.370 nan 0.000 0.483 157 V N 0.660 120.421 119.914 -0.255 0.000 3.647 157 V HA 0.205 4.327 4.120 0.003 0.000 0.279 157 V C 0.519 176.452 176.094 -0.269 0.000 1.314 157 V CA -0.229 61.935 62.300 -0.228 0.000 1.125 157 V CB -1.237 30.461 31.823 -0.209 0.000 0.907 157 V HN 0.738 nan 8.190 nan 0.000 0.434 158 K N 1.036 121.275 120.400 -0.268 0.000 3.239 158 K HA -0.122 4.200 4.320 0.003 0.000 0.270 158 K C -0.288 176.167 176.600 -0.242 0.000 1.049 158 K CA 0.336 56.454 56.287 -0.281 0.000 0.769 158 K CB -1.546 30.726 32.500 -0.381 0.000 1.305 158 K HN 0.445 nan 8.250 nan 0.000 0.469 159 I N 2.406 122.850 120.570 -0.209 0.000 2.517 159 I HA 0.089 4.260 4.170 0.003 0.000 0.285 159 I C -0.673 175.379 176.117 -0.108 0.000 1.106 159 I CA -1.718 59.485 61.300 -0.162 0.000 1.402 159 I CB -0.719 37.176 38.000 -0.174 0.000 1.399 159 I HN 0.166 nan 8.210 nan 0.000 0.535 160 P HA 0.298 nan 4.420 nan 0.000 0.281 160 P C 0.373 177.660 177.300 -0.021 0.000 1.264 160 P CA -0.466 62.597 63.100 -0.062 0.000 0.824 160 P CB 1.655 33.326 31.700 -0.049 0.000 1.092 161 E N -0.100 120.089 120.200 -0.018 0.000 2.152 161 E HA 0.048 4.400 4.350 0.003 0.000 0.192 161 E C 1.110 177.720 176.600 0.016 0.000 0.983 161 E CA 1.072 57.471 56.400 -0.001 0.000 0.818 161 E CB -0.146 29.550 29.700 -0.006 0.000 0.758 161 E HN 0.746 nan 8.360 nan 0.000 0.467 162 G N -0.748 108.067 108.800 0.025 0.000 2.749 162 G HA2 0.577 4.539 3.960 0.003 0.000 0.300 162 G HA3 0.577 4.539 3.960 0.003 0.000 0.300 162 G C -1.250 173.695 174.900 0.075 0.000 1.352 162 G CA -0.762 44.369 45.100 0.052 0.000 0.789 162 G HN -0.012 nan 8.290 nan 0.000 0.509 163 L N 0.251 121.536 121.223 0.104 0.000 2.303 163 L HA 0.515 4.857 4.340 0.003 0.000 0.266 163 L C -0.095 176.842 176.870 0.112 0.000 1.011 163 L CA -1.183 53.737 54.840 0.134 0.000 0.818 163 L CB 1.798 43.969 42.059 0.188 0.000 1.326 163 L HN 0.387 nan 8.230 nan 0.000 0.435 164 E N 1.076 121.351 120.200 0.124 0.000 2.404 164 E HA 0.205 4.557 4.350 0.003 0.000 0.261 164 E C -2.250 174.401 176.600 0.085 0.000 1.074 164 E CA -1.658 54.803 56.400 0.103 0.000 0.917 164 E CB -0.109 29.663 29.700 0.120 0.000 0.965 164 E HN 0.251 nan 8.360 nan 0.000 0.433 165 P HA 0.102 nan 4.420 nan 0.000 0.268 165 P C -2.405 174.913 177.300 0.030 0.000 1.208 165 P CA -0.871 62.254 63.100 0.043 0.000 0.777 165 P CB -0.468 31.252 31.700 0.034 0.000 0.875 166 P HA -0.031 nan 4.420 nan 0.000 0.262 166 P C -0.080 177.204 177.300 -0.027 0.000 1.182 166 P CA 0.396 63.475 63.100 -0.034 0.000 0.761 166 P CB 0.071 31.728 31.700 -0.071 0.000 0.795 167 N N 3.021 121.710 118.700 -0.019 0.000 2.482 167 N HA -0.007 4.735 4.740 0.003 0.000 0.242 167 N C 0.708 176.179 175.510 -0.065 0.000 1.100 167 N CA 0.165 53.213 53.050 -0.003 0.000 0.946 167 N CB 0.088 38.610 38.487 0.059 0.000 1.227 167 N HN 0.327 nan 8.380 nan 0.000 0.508 168 E N 1.966 122.105 120.200 -0.101 0.000 2.110 168 E HA -0.153 4.198 4.350 0.003 0.000 0.193 168 E C 1.543 177.981 176.600 -0.270 0.000 0.988 168 E CA 1.288 57.540 56.400 -0.247 0.000 0.804 168 E CB 0.114 29.706 29.700 -0.181 0.000 0.745 168 E HN 0.707 nan 8.360 nan 0.000 0.458 169 A N 1.189 123.970 122.820 -0.065 0.000 1.877 169 A HA -0.146 4.176 4.320 0.003 0.000 0.216 169 A C 2.177 179.802 177.584 0.068 0.000 1.186 169 A CA 1.012 53.067 52.037 0.030 0.000 0.620 169 A CB -0.560 18.471 19.000 0.053 0.000 0.822 169 A HN 0.127 nan 8.150 nan 0.000 0.443 170 L N -0.713 120.559 121.223 0.081 0.000 2.093 170 L HA -0.133 4.209 4.340 0.003 0.000 0.208 170 L C 2.468 179.415 176.870 0.129 0.000 1.085 170 L CA 0.965 55.922 54.840 0.196 0.000 0.755 170 L CB -0.544 41.677 42.059 0.271 0.000 0.904 170 L HN 0.367 nan 8.230 nan 0.000 0.435 171 I N -0.771 119.783 120.570 -0.026 0.000 2.163 171 I HA -0.327 3.844 4.170 0.003 0.000 0.243 171 I C 2.687 178.820 176.117 0.026 0.000 1.085 171 I CA 1.196 62.442 61.300 -0.089 0.000 1.347 171 I CB -0.465 37.398 38.000 -0.228 0.000 1.044 171 I HN 0.308 nan 8.210 nan 0.000 0.408 172 H N 0.540 119.642 119.070 0.054 0.000 2.387 172 H HA -0.156 4.401 4.556 0.003 0.000 0.299 172 H C 2.149 177.531 175.328 0.090 0.000 1.090 172 H CA 1.271 57.353 56.048 0.057 0.000 1.332 172 H CB -0.333 29.455 29.762 0.044 0.000 1.386 172 H HN 0.284 nan 8.280 nan 0.000 0.516 173 K N 0.630 121.175 120.400 0.242 0.000 2.057 173 K HA -0.068 4.253 4.320 0.003 0.000 0.206 173 K C 2.234 178.986 176.600 0.254 0.000 1.050 173 K CA 0.646 57.071 56.287 0.229 0.000 0.935 173 K CB -0.063 32.586 32.500 0.248 0.000 0.715 173 K HN 0.120 nan 8.250 nan 0.000 0.439 174 L N 0.331 121.709 121.223 0.258 0.000 2.083 174 L HA -0.192 4.150 4.340 0.003 0.000 0.209 174 L C 2.290 179.326 176.870 0.276 0.000 1.083 174 L CA 0.785 55.777 54.840 0.254 0.000 0.752 174 L CB -0.355 41.780 42.059 0.126 0.000 0.899 174 L HN 0.032 nan 8.230 nan 0.000 0.433 175 V N 0.283 120.333 119.914 0.226 0.000 2.287 175 V HA -0.326 3.795 4.120 0.003 0.000 0.248 175 V C 2.599 178.790 176.094 0.162 0.000 1.053 175 V CA 2.276 64.704 62.300 0.213 0.000 1.027 175 V CB -0.631 31.295 31.823 0.171 0.000 0.646 175 V HN 0.629 nan 8.190 nan 0.000 0.447 176 E N 0.433 120.712 120.200 0.132 0.000 2.051 176 E HA -0.274 4.077 4.350 0.003 0.000 0.192 176 E C 2.046 178.673 176.600 0.046 0.000 0.991 176 E CA 1.841 58.288 56.400 0.079 0.000 0.799 176 E CB -0.255 29.487 29.700 0.070 0.000 0.748 176 E HN 0.730 nan 8.360 nan 0.000 0.449 177 E N -0.582 119.651 120.200 0.055 0.000 2.150 177 E HA -0.121 4.230 4.350 0.003 0.000 0.193 177 E C 1.816 178.270 176.600 -0.244 0.000 0.985 177 E CA 0.814 57.176 56.400 -0.064 0.000 0.814 177 E CB -0.151 29.532 29.700 -0.027 0.000 0.752 177 E HN 0.308 nan 8.360 nan 0.000 0.466 178 F N 1.453 121.261 119.950 -0.237 0.000 2.661 178 F HA -0.060 4.468 4.527 0.002 0.000 0.298 178 F C 2.366 178.033 175.800 -0.222 0.000 1.137 178 F CA 0.576 58.325 58.000 -0.417 0.000 1.454 178 F CB 0.135 38.488 39.000 -1.078 0.000 1.103 178 F HN -0.077 nan 8.300 nan 0.000 0.577 179 Q N 0.625 120.420 119.800 -0.009 0.000 2.248 179 Q HA -0.205 4.137 4.340 0.003 0.000 0.208 179 Q C 1.550 177.519 176.000 -0.051 0.000 0.984 179 Q CA 1.283 57.083 55.803 -0.005 0.000 0.875 179 Q CB -0.340 28.402 28.738 0.006 0.000 0.910 179 Q HN 0.455 nan 8.270 nan 0.000 0.433 180 K N 0.484 120.815 120.400 -0.115 0.000 2.458 180 K HA 0.077 4.398 4.320 0.003 0.000 0.194 180 K C -0.210 176.300 176.600 -0.151 0.000 1.024 180 K CA -0.267 55.947 56.287 -0.122 0.000 1.108 180 K CB 0.306 32.727 32.500 -0.132 0.000 0.846 180 K HN -0.060 nan 8.250 nan 0.000 0.518 181 R N 0.512 120.907 120.500 -0.174 0.000 3.188 181 R HA -0.131 4.210 4.340 0.003 0.000 0.247 181 R C -2.621 173.545 176.300 -0.223 0.000 0.918 181 R CA 0.274 56.282 56.100 -0.154 0.000 0.629 181 R CB -2.108 28.160 30.300 -0.054 0.000 1.087 181 R HN 0.338 nan 8.270 nan 0.000 0.462 182 P HA 0.058 nan 4.420 nan 0.000 0.272 182 P C -0.425 176.721 177.300 -0.256 0.000 1.230 182 P CA -0.078 62.804 63.100 -0.363 0.000 0.788 182 P CB 0.708 32.062 31.700 -0.578 0.000 0.949 183 T N 2.486 116.952 114.554 -0.147 0.000 2.761 183 T HA 0.324 4.676 4.350 0.003 0.000 0.296 183 T C 0.589 175.178 174.700 -0.186 0.000 0.934 183 T CA -0.049 61.968 62.100 -0.138 0.000 1.091 183 T CB -0.408 68.437 68.868 -0.039 0.000 0.896 183 T HN 0.193 nan 8.240 nan 0.000 0.515 184 I N 4.775 125.224 120.570 -0.201 0.000 2.352 184 I HA 0.258 4.430 4.170 0.003 0.000 0.290 184 I C -0.082 175.879 176.117 -0.260 0.000 1.036 184 I CA -0.503 60.698 61.300 -0.164 0.000 1.336 184 I CB 0.598 38.545 38.000 -0.088 0.000 1.407 184 I HN 0.328 nan 8.210 nan 0.000 0.497 185 I N 6.030 126.464 120.570 -0.225 0.000 2.377 185 I HA 0.701 4.872 4.170 0.003 0.000 0.293 185 I C 0.225 176.227 176.117 -0.190 0.000 0.987 185 I CA -0.324 60.803 61.300 -0.288 0.000 1.185 185 I CB 1.300 39.144 38.000 -0.260 0.000 1.341 185 I HN 0.657 nan 8.210 nan 0.000 0.455 186 A N 4.527 127.218 122.820 -0.216 0.000 2.606 186 A HA 0.879 5.201 4.320 0.003 0.000 0.293 186 A C -0.644 176.805 177.584 -0.225 0.000 1.082 186 A CA -0.519 51.412 52.037 -0.176 0.000 0.685 186 A CB 1.408 20.326 19.000 -0.136 0.000 1.284 186 A HN 0.759 nan 8.150 nan 0.000 0.408 187 A N -0.013 122.657 122.820 -0.250 0.000 2.296 187 A HA 0.528 4.850 4.320 0.003 0.000 0.264 187 A C 0.989 178.350 177.584 -0.372 0.000 1.097 187 A CA 0.622 52.409 52.037 -0.417 0.000 0.811 187 A CB 0.018 18.676 19.000 -0.571 0.000 1.072 187 A HN 1.097 nan 8.150 nan 0.000 0.495 188 E N 0.396 120.304 120.200 -0.488 0.000 2.130 188 E HA -0.181 4.170 4.350 0.003 0.000 0.196 188 E C 1.972 178.495 176.600 -0.128 0.000 0.998 188 E CA 2.245 58.505 56.400 -0.233 0.000 0.806 188 E CB -0.256 29.364 29.700 -0.134 0.000 0.738 188 E HN 0.729 nan 8.360 nan 0.000 0.459 189 S N -1.025 114.625 115.700 -0.084 0.000 2.555 189 S HA -0.041 4.431 4.470 0.003 0.000 0.230 189 S C 1.396 175.931 174.600 -0.108 0.000 0.978 189 S CA 0.765 58.947 58.200 -0.030 0.000 0.934 189 S CB -0.032 63.225 63.200 0.096 0.000 0.766 189 S HN 0.262 nan 8.310 nan 0.000 0.533 190 M N 0.335 119.863 119.600 -0.120 0.000 2.603 190 M HA 0.356 4.838 4.480 0.003 0.000 0.380 190 M C 1.559 177.811 176.300 -0.079 0.000 1.158 190 M CA -0.281 54.950 55.300 -0.114 0.000 0.921 190 M CB 0.601 33.135 32.600 -0.110 0.000 1.417 190 M HN 0.233 nan 8.290 nan 0.000 0.523 191 R N 1.064 121.525 120.500 -0.066 0.000 2.103 191 R HA -0.124 4.217 4.340 0.003 0.000 0.242 191 R C 1.916 178.272 176.300 0.094 0.000 1.142 191 R CA 2.224 58.339 56.100 0.024 0.000 0.960 191 R CB -0.288 30.016 30.300 0.006 0.000 0.858 191 R HN 0.483 nan 8.270 nan 0.000 0.439 192 G N 0.055 108.850 108.800 -0.008 0.000 2.418 192 G HA2 -0.194 3.768 3.960 0.003 0.000 0.217 192 G HA3 -0.194 3.768 3.960 0.003 0.000 0.217 192 G C 1.432 176.354 174.900 0.036 0.000 1.158 192 G CA 0.839 45.936 45.100 -0.005 0.000 0.771 192 G HN 0.233 nan 8.290 nan 0.000 0.545 193 V N 1.622 121.540 119.914 0.006 0.000 2.295 193 V HA -0.153 3.969 4.120 0.003 0.000 0.246 193 V C 3.330 179.482 176.094 0.096 0.000 1.049 193 V CA 2.082 64.423 62.300 0.069 0.000 1.024 193 V CB -0.944 30.913 31.823 0.057 0.000 0.648 193 V HN 0.479 nan 8.190 nan 0.000 0.447 194 A N -1.132 121.717 122.820 0.048 0.000 1.877 194 A HA -0.237 4.085 4.320 0.003 0.000 0.216 194 A C 2.095 179.652 177.584 -0.046 0.000 1.186 194 A CA 1.956 53.986 52.037 -0.013 0.000 0.620 194 A CB -0.832 18.105 19.000 -0.105 0.000 0.822 194 A HN 0.559 nan 8.150 nan 0.000 0.443 195 Y N -0.572 119.720 120.300 -0.013 0.000 2.224 195 Y HA -0.186 4.365 4.550 0.002 0.000 0.289 195 Y C 2.621 178.524 175.900 0.004 0.000 1.146 195 Y CA 1.879 59.974 58.100 -0.010 0.000 1.182 195 Y CB -0.153 38.290 38.460 -0.028 0.000 0.983 195 Y HN 0.321 nan 8.280 nan 0.000 0.524 196 R N 0.424 121.010 120.500 0.143 0.000 2.081 196 R HA -0.126 4.215 4.340 0.003 0.000 0.235 196 R C 1.959 178.278 176.300 0.030 0.000 1.131 196 R CA 1.675 57.825 56.100 0.083 0.000 0.960 196 R CB -1.102 29.246 30.300 0.080 0.000 0.856 196 R HN 0.194 nan 8.270 nan 0.000 0.436 197 V N 1.434 121.366 119.914 0.031 0.000 2.287 197 V HA -0.274 3.848 4.120 0.003 0.000 0.248 197 V C 2.478 178.606 176.094 0.057 0.000 1.053 197 V CA 2.312 64.610 62.300 -0.003 0.000 1.027 197 V CB -0.639 31.215 31.823 0.052 0.000 0.646 197 V HN 0.448 nan 8.190 nan 0.000 0.447 198 K N 0.211 120.651 120.400 0.066 0.000 2.032 198 K HA -0.245 4.077 4.320 0.003 0.000 0.209 198 K C 2.000 178.657 176.600 0.096 0.000 1.048 198 K CA 2.031 58.375 56.287 0.095 0.000 0.927 198 K CB -0.230 32.265 32.500 -0.009 0.000 0.712 198 K HN 0.445 nan 8.250 nan 0.000 0.441 199 N N 0.983 119.721 118.700 0.065 0.000 2.244 199 N HA -0.121 4.620 4.740 0.003 0.000 0.183 199 N C 1.550 177.055 175.510 -0.010 0.000 1.016 199 N CA 0.916 53.995 53.050 0.047 0.000 0.866 199 N CB -0.096 38.426 38.487 0.059 0.000 0.980 199 N HN 0.294 nan 8.380 nan 0.000 0.430 200 E N 0.162 120.314 120.200 -0.079 0.000 2.072 200 E HA -0.061 4.291 4.350 0.003 0.000 0.191 200 E C 1.780 178.181 176.600 -0.332 0.000 0.985 200 E CA 0.631 56.892 56.400 -0.231 0.000 0.801 200 E CB -0.333 29.130 29.700 -0.396 0.000 0.750 200 E HN 0.392 nan 8.360 nan 0.000 0.452 201 F N 1.570 121.400 119.950 -0.200 0.000 2.234 201 F HA -0.090 4.439 4.527 0.002 0.000 0.299 201 F C 2.074 177.838 175.800 -0.060 0.000 1.087 201 F CA 0.905 58.806 58.000 -0.166 0.000 1.340 201 F CB -0.335 38.532 39.000 -0.222 0.000 1.031 201 F HN 0.054 nan 8.300 nan 0.000 0.500 202 N N 0.051 118.816 118.700 0.109 0.000 2.058 202 N HA -0.185 4.557 4.740 0.003 0.000 0.191 202 N C 1.689 177.214 175.510 0.025 0.000 1.037 202 N CA 1.555 54.646 53.050 0.069 0.000 0.848 202 N CB -0.196 38.324 38.487 0.055 0.000 1.021 202 N HN 0.337 nan 8.380 nan 0.000 0.422 203 E N 0.168 120.363 120.200 -0.009 0.000 2.076 203 E HA -0.039 4.313 4.350 0.003 0.000 0.190 203 E C 1.282 177.861 176.600 -0.036 0.000 0.979 203 E CA 0.703 57.090 56.400 -0.022 0.000 0.807 203 E CB 0.081 29.764 29.700 -0.029 0.000 0.761 203 E HN 0.362 nan 8.360 nan 0.000 0.454 204 N N 0.448 119.103 118.700 -0.076 0.000 2.278 204 N HA -0.009 4.733 4.740 0.003 0.000 0.181 204 N C 1.444 176.917 175.510 -0.060 0.000 1.023 204 N CA 1.151 54.148 53.050 -0.088 0.000 0.862 204 N CB -0.000 38.386 38.487 -0.168 0.000 1.003 204 N HN 0.045 nan 8.380 nan 0.000 0.431 205 A N 0.241 123.035 122.820 -0.044 0.000 2.267 205 A HA 0.192 4.514 4.320 0.003 0.000 0.213 205 A C 0.254 177.876 177.584 0.062 0.000 1.192 205 A CA 0.135 52.194 52.037 0.036 0.000 0.851 205 A CB 0.134 19.222 19.000 0.147 0.000 0.881 205 A HN 0.084 nan 8.150 nan 0.000 0.494 206 K N -0.958 119.471 120.400 0.049 0.000 3.117 206 K HA -0.172 4.150 4.320 0.003 0.000 0.269 206 K C -0.136 176.502 176.600 0.063 0.000 1.098 206 K CA 1.269 57.583 56.287 0.046 0.000 0.785 206 K CB -2.538 29.980 32.500 0.030 0.000 1.242 206 K HN 0.904 nan 8.250 nan 0.000 0.491 207 I N -4.146 116.481 120.570 0.095 0.000 3.170 207 I HA 0.539 4.710 4.170 0.003 0.000 0.312 207 I C -0.035 176.140 176.117 0.096 0.000 1.085 207 I CA -0.886 60.472 61.300 0.096 0.000 0.999 207 I CB 2.340 40.414 38.000 0.123 0.000 1.233 207 I HN 0.059 nan 8.210 nan 0.000 0.467 208 E N 2.998 123.241 120.200 0.073 0.000 2.916 208 E HA 0.442 4.793 4.350 0.003 0.000 0.217 208 E C -2.518 174.108 176.600 0.044 0.000 1.100 208 E CA -2.053 54.382 56.400 0.059 0.000 0.891 208 E CB 0.762 30.485 29.700 0.040 0.000 1.311 208 E HN 0.488 nan 8.360 nan 0.000 0.421 209 P HA 0.174 nan 4.420 nan 0.000 0.286 209 P C -0.537 176.764 177.300 0.002 0.000 1.293 209 P CA -0.318 62.798 63.100 0.026 0.000 0.770 209 P CB 0.968 32.744 31.700 0.126 0.000 1.206 210 S N -2.328 113.342 115.700 -0.049 0.000 2.705 210 S HA 0.660 5.132 4.470 0.003 0.000 0.280 210 S C -1.114 173.369 174.600 -0.195 0.000 1.174 210 S CA -0.766 57.378 58.200 -0.095 0.000 0.823 210 S CB 1.296 64.455 63.200 -0.068 0.000 1.162 210 S HN 0.422 nan 8.310 nan 0.000 0.487 211 V N 0.348 120.083 119.914 -0.298 0.000 2.760 211 V HA 0.727 4.849 4.120 0.003 0.000 0.309 211 V C -1.733 174.120 176.094 -0.402 0.000 1.077 211 V CA -0.312 61.721 62.300 -0.444 0.000 0.910 211 V CB 1.783 33.111 31.823 -0.824 0.000 1.008 211 V HN 0.981 nan 8.190 nan 0.000 0.424 212 E N 6.062 125.980 120.200 -0.470 0.000 2.234 212 E HA 0.496 4.848 4.350 0.003 0.000 0.266 212 E C -1.375 174.985 176.600 -0.399 0.000 0.877 212 E CA -0.593 55.516 56.400 -0.485 0.000 0.758 212 E CB 2.429 31.574 29.700 -0.925 0.000 1.170 212 E HN 0.534 nan 8.360 nan 0.000 0.415 213 I N 3.428 123.851 120.570 -0.245 0.000 2.412 213 I HA 0.362 4.534 4.170 0.003 0.000 0.296 213 I C 0.335 176.328 176.117 -0.207 0.000 0.987 213 I CA -0.667 60.514 61.300 -0.198 0.000 1.180 213 I CB 1.003 38.949 38.000 -0.090 0.000 1.340 213 I HN 0.356 nan 8.210 nan 0.000 0.455 214 L N 7.420 128.483 121.223 -0.267 0.000 2.360 214 L HA 0.394 4.735 4.340 0.003 0.000 0.271 214 L C -1.371 175.335 176.870 -0.274 0.000 1.057 214 L CA -1.341 53.315 54.840 -0.306 0.000 0.803 214 L CB 1.193 43.014 42.059 -0.397 0.000 1.207 214 L HN 0.369 nan 8.230 nan 0.000 0.445 215 P HA -0.059 nan 4.420 nan 0.000 0.245 215 P C 0.868 178.198 177.300 0.051 0.000 1.206 215 P CA 0.378 63.418 63.100 -0.101 0.000 0.781 215 P CB 0.420 32.156 31.700 0.061 0.000 0.994 216 E N 2.052 122.279 120.200 0.044 0.000 2.118 216 E HA -0.180 4.172 4.350 0.003 0.000 0.195 216 E C 1.945 178.671 176.600 0.210 0.000 0.992 216 E CA 1.760 58.241 56.400 0.134 0.000 0.804 216 E CB -1.199 28.523 29.700 0.035 0.000 0.741 216 E HN 0.136 nan 8.360 nan 0.000 0.458 217 A N -0.487 122.389 122.820 0.093 0.000 2.172 217 A HA -0.135 4.186 4.320 0.003 0.000 0.216 217 A C 1.586 179.416 177.584 0.411 0.000 1.154 217 A CA 1.281 53.442 52.037 0.207 0.000 0.701 217 A CB -0.906 18.096 19.000 0.003 0.000 0.789 217 A HN 0.518 nan 8.150 nan 0.000 0.465 218 H N -1.886 117.295 119.070 0.185 0.000 2.563 218 H HA 0.008 4.566 4.556 0.003 0.000 0.272 218 H C 0.791 176.003 175.328 -0.193 0.000 1.005 218 H CA 0.500 56.552 56.048 0.007 0.000 1.171 218 H CB 0.136 29.835 29.762 -0.106 0.000 1.351 218 H HN 0.639 nan 8.280 nan 0.000 0.602 219 H N -0.457 118.735 119.070 0.203 0.000 2.594 219 H HA 0.074 4.632 4.556 0.003 0.000 0.279 219 H C 0.371 175.759 175.328 0.100 0.000 1.042 219 H CA 0.424 56.543 56.048 0.120 0.000 1.177 219 H CB 0.692 30.509 29.762 0.092 0.000 1.524 219 H HN 0.631 nan 8.280 nan 0.000 0.537 220 N N -1.466 117.356 118.700 0.203 0.000 2.626 220 N HA -0.153 4.589 4.740 0.003 0.000 0.339 220 N C 1.251 176.846 175.510 0.141 0.000 0.610 220 N CA -0.189 52.952 53.050 0.152 0.000 1.434 220 N CB -0.392 38.192 38.487 0.162 0.000 1.551 220 N HN 0.096 nan 8.380 nan 0.000 1.653 221 W N 1.955 123.281 121.300 0.043 0.000 2.305 221 W HA -0.026 4.635 4.660 0.002 0.000 0.308 221 W C 1.752 178.283 176.519 0.021 0.000 1.226 221 W CA 1.873 59.234 57.345 0.027 0.000 1.253 221 W CB -0.443 29.030 29.460 0.023 0.000 1.146 221 W HN 0.259 nan 8.180 nan 0.000 0.507 222 I N 1.367 121.793 120.570 -0.240 0.000 2.335 222 I HA -0.282 3.890 4.170 0.003 0.000 0.251 222 I C 2.232 178.043 176.117 -0.509 0.000 1.129 222 I CA 2.354 63.268 61.300 -0.643 0.000 1.402 222 I CB -0.646 37.255 38.000 -0.164 0.000 1.069 222 I HN 0.032 nan 8.210 nan 0.000 0.424 223 E N 0.129 120.158 120.200 -0.285 0.000 2.150 223 E HA -0.064 4.288 4.350 0.003 0.000 0.193 223 E C 2.012 178.475 176.600 -0.230 0.000 0.985 223 E CA 1.273 57.547 56.400 -0.210 0.000 0.814 223 E CB -0.470 29.162 29.700 -0.113 0.000 0.752 223 E HN 0.506 nan 8.360 nan 0.000 0.466 224 G N -0.658 107.976 108.800 -0.276 0.000 3.126 224 G HA2 -0.023 3.939 3.960 0.003 0.000 0.224 224 G HA3 -0.023 3.939 3.960 0.003 0.000 0.224 224 G C 0.241 174.963 174.900 -0.297 0.000 1.142 224 G CA 0.126 45.095 45.100 -0.219 0.000 0.759 224 G HN 0.189 nan 8.290 nan 0.000 0.550 225 S N 1.013 116.375 115.700 -0.563 0.000 2.546 225 S HA 0.129 4.601 4.470 0.003 0.000 0.290 225 S C 1.085 175.544 174.600 -0.235 0.000 1.262 225 S CA 0.700 58.568 58.200 -0.554 0.000 1.083 225 S CB 0.335 62.976 63.200 -0.931 0.000 0.859 225 S HN 0.651 nan 8.310 nan 0.000 0.495 226 E N 3.572 123.713 120.200 -0.097 0.000 2.712 226 E HA 0.232 4.584 4.350 0.003 0.000 0.221 226 E C 0.043 176.632 176.600 -0.018 0.000 0.943 226 E CA -0.535 55.830 56.400 -0.059 0.000 1.259 226 E CB 0.347 30.014 29.700 -0.055 0.000 1.167 226 E HN 0.511 nan 8.360 nan 0.000 0.569 227 R N 0.959 121.471 120.500 0.020 0.000 2.828 227 R HA 0.708 5.050 4.340 0.003 0.000 0.264 227 R C -0.238 176.073 176.300 0.018 0.000 1.022 227 R CA -0.585 55.526 56.100 0.018 0.000 1.021 227 R CB 1.411 31.733 30.300 0.038 0.000 1.163 227 R HN 0.109 nan 8.270 nan 0.000 0.494 228 A N 1.106 123.911 122.820 -0.026 0.000 2.520 228 A HA 0.248 4.569 4.320 0.003 0.000 0.235 228 A C -0.134 177.430 177.584 -0.033 0.000 1.065 228 A CA -0.006 52.005 52.037 -0.045 0.000 0.764 228 A CB 0.312 19.252 19.000 -0.100 0.000 1.002 228 A HN 0.345 nan 8.150 nan 0.000 0.502 229 V N 2.662 122.570 119.914 -0.009 0.000 2.540 229 V HA 0.430 4.552 4.120 0.003 0.000 0.302 229 V C -0.430 175.650 176.094 -0.023 0.000 1.035 229 V CA -0.465 61.845 62.300 0.017 0.000 0.873 229 V CB 1.785 33.683 31.823 0.125 0.000 0.992 229 V HN 0.633 nan 8.190 nan 0.000 0.428 230 V N 4.407 124.288 119.914 -0.056 0.000 2.350 230 V HA 0.729 4.850 4.120 0.003 0.000 0.285 230 V C 0.358 176.481 176.094 0.049 0.000 1.014 230 V CA -0.449 61.867 62.300 0.026 0.000 0.831 230 V CB 1.486 33.278 31.823 -0.052 0.000 1.000 230 V HN 0.981 nan 8.190 nan 0.000 0.433 231 A N 6.444 129.322 122.820 0.097 0.000 2.303 231 A HA 0.924 5.245 4.320 0.003 0.000 0.317 231 A C -0.714 176.924 177.584 0.090 0.000 1.149 231 A CA -0.506 51.560 52.037 0.049 0.000 0.822 231 A CB 0.802 19.823 19.000 0.034 0.000 1.131 231 A HN 0.782 nan 8.150 nan 0.000 0.493 232 L N 1.132 122.362 121.223 0.012 0.000 2.346 232 L HA 0.742 5.084 4.340 0.003 0.000 0.274 232 L C 0.302 177.131 176.870 -0.068 0.000 1.007 232 L CA -0.420 54.405 54.840 -0.025 0.000 0.818 232 L CB 2.150 44.169 42.059 -0.066 0.000 1.284 232 L HN 0.800 nan 8.230 nan 0.000 0.424 233 T N 0.275 114.774 114.554 -0.091 0.000 2.778 233 T HA 0.666 5.018 4.350 0.003 0.000 0.293 233 T C -1.513 173.104 174.700 -0.139 0.000 1.144 233 T CA -0.385 61.656 62.100 -0.098 0.000 1.010 233 T CB 2.101 70.926 68.868 -0.071 0.000 1.325 233 T HN 0.611 nan 8.240 nan 0.000 0.515 234 S N 0.347 115.963 115.700 -0.141 0.000 2.537 234 S HA 0.555 5.026 4.470 0.003 0.000 0.271 234 S C -2.357 172.112 174.600 -0.218 0.000 1.148 234 S CA -1.100 56.980 58.200 -0.200 0.000 0.868 234 S CB 2.009 65.101 63.200 -0.181 0.000 1.115 234 S HN 0.530 nan 8.310 nan 0.000 0.461 235 P HA 0.011 nan 4.420 nan 0.000 0.230 235 P C 0.525 177.693 177.300 -0.220 0.000 1.158 235 P CA 1.073 64.007 63.100 -0.278 0.000 0.769 235 P CB -0.252 31.253 31.700 -0.325 0.000 0.807 236 H N -0.571 118.404 119.070 -0.159 0.000 2.595 236 H HA 0.178 4.736 4.556 0.003 0.000 0.265 236 H C 1.475 176.577 175.328 -0.378 0.000 0.953 236 H CA -0.528 55.338 56.048 -0.304 0.000 1.197 236 H CB 0.073 29.576 29.762 -0.431 0.000 1.438 236 H HN 0.197 nan 8.280 nan 0.000 0.531 237 I N -0.580 119.896 120.570 -0.157 0.000 3.021 237 I HA 0.361 4.533 4.170 0.003 0.000 0.303 237 I C -2.474 173.560 176.117 -0.138 0.000 1.044 237 I CA -2.638 58.566 61.300 -0.159 0.000 1.266 237 I CB 0.626 38.585 38.000 -0.069 0.000 1.447 237 I HN -0.287 nan 8.210 nan 0.000 0.593 238 P HA 0.005 nan 4.420 nan 0.000 0.266 238 P C 0.179 177.405 177.300 -0.124 0.000 1.193 238 P CA -0.180 62.793 63.100 -0.212 0.000 0.770 238 P CB 0.436 31.885 31.700 -0.419 0.000 0.836 239 K N 2.588 122.934 120.400 -0.090 0.000 2.074 239 K HA -0.211 4.110 4.320 0.003 0.000 0.209 239 K C 1.482 178.070 176.600 -0.020 0.000 1.048 239 K CA 1.957 58.218 56.287 -0.044 0.000 0.926 239 K CB -0.352 32.128 32.500 -0.034 0.000 0.713 239 K HN 0.424 nan 8.250 nan 0.000 0.444 240 E N -0.885 119.290 120.200 -0.041 0.000 2.118 240 E HA -0.145 4.207 4.350 0.003 0.000 0.195 240 E C 1.988 178.660 176.600 0.119 0.000 0.992 240 E CA 1.344 57.754 56.400 0.017 0.000 0.804 240 E CB -0.208 29.486 29.700 -0.011 0.000 0.741 240 E HN 0.563 nan 8.360 nan 0.000 0.458 241 H N -0.125 118.922 119.070 -0.038 0.000 2.357 241 H HA -0.041 4.517 4.556 0.003 0.000 0.301 241 H C 2.088 177.387 175.328 -0.049 0.000 1.082 241 H CA 0.916 56.932 56.048 -0.053 0.000 1.342 241 H CB 0.163 29.879 29.762 -0.077 0.000 1.389 241 H HN 0.195 nan 8.280 nan 0.000 0.511 242 Q N 0.509 120.357 119.800 0.079 0.000 2.096 242 Q HA -0.158 4.184 4.340 0.003 0.000 0.204 242 Q C 2.128 178.145 176.000 0.028 0.000 0.982 242 Q CA 1.025 56.840 55.803 0.021 0.000 0.850 242 Q CB 0.116 28.848 28.738 -0.010 0.000 0.901 242 Q HN 0.466 nan 8.270 nan 0.000 0.422 243 E N 0.466 120.691 120.200 0.041 0.000 2.110 243 E HA -0.141 4.211 4.350 0.003 0.000 0.193 243 E C 2.003 178.653 176.600 0.082 0.000 0.988 243 E CA 0.775 57.204 56.400 0.049 0.000 0.804 243 E CB -0.052 29.675 29.700 0.046 0.000 0.745 243 E HN 0.243 nan 8.360 nan 0.000 0.458 244 R N 0.434 120.994 120.500 0.101 0.000 2.081 244 R HA -0.074 4.268 4.340 0.003 0.000 0.235 244 R C 2.457 178.841 176.300 0.139 0.000 1.131 244 R CA 0.724 56.916 56.100 0.153 0.000 0.960 244 R CB -0.849 29.466 30.300 0.026 0.000 0.856 244 R HN 0.104 nan 8.270 nan 0.000 0.436 245 V N 1.518 121.460 119.914 0.046 0.000 2.307 245 V HA -0.219 3.902 4.120 0.003 0.000 0.245 245 V C 2.602 178.734 176.094 0.063 0.000 1.045 245 V CA 1.627 63.946 62.300 0.032 0.000 1.024 245 V CB -0.497 31.317 31.823 -0.015 0.000 0.651 245 V HN 0.316 nan 8.190 nan 0.000 0.449 246 K N 0.368 120.796 120.400 0.047 0.000 2.032 246 K HA -0.218 4.104 4.320 0.003 0.000 0.209 246 K C 2.162 178.791 176.600 0.048 0.000 1.048 246 K CA 1.770 58.078 56.287 0.035 0.000 0.927 246 K CB -0.338 32.173 32.500 0.020 0.000 0.712 246 K HN 0.435 nan 8.250 nan 0.000 0.441 247 A N 0.436 123.299 122.820 0.071 0.000 2.019 247 A HA -0.112 4.210 4.320 0.003 0.000 0.219 247 A C 2.088 179.699 177.584 0.046 0.000 1.164 247 A CA 1.984 54.046 52.037 0.041 0.000 0.644 247 A CB -0.726 18.293 19.000 0.032 0.000 0.805 247 A HN 0.430 nan 8.150 nan 0.000 0.449 248 T N 0.114 114.764 114.554 0.161 0.000 2.674 248 T HA -0.142 4.210 4.350 0.003 0.000 0.265 248 T C 2.010 176.784 174.700 0.122 0.000 1.039 248 T CA 2.130 64.364 62.100 0.223 0.000 1.150 248 T CB -0.795 68.277 68.868 0.340 0.000 0.864 248 T HN 0.646 nan 8.240 nan 0.000 0.427 249 V N 0.628 120.596 119.914 0.090 0.000 2.626 249 V HA -0.074 4.047 4.120 0.003 0.000 0.252 249 V C 2.062 178.168 176.094 0.019 0.000 1.067 249 V CA 1.472 63.804 62.300 0.053 0.000 1.081 249 V CB -0.918 30.925 31.823 0.033 0.000 0.686 249 V HN 0.434 nan 8.190 nan 0.000 0.468 250 E N 0.611 120.817 120.200 0.010 0.000 2.118 250 E HA -0.138 4.214 4.350 0.003 0.000 0.195 250 E C 2.077 178.662 176.600 -0.026 0.000 0.992 250 E CA 2.026 58.419 56.400 -0.012 0.000 0.804 250 E CB -0.223 29.466 29.700 -0.018 0.000 0.741 250 E HN 0.698 nan 8.360 nan 0.000 0.458 251 I N -0.140 120.411 120.570 -0.032 0.000 2.385 251 I HA -0.133 4.039 4.170 0.003 0.000 0.244 251 I C 2.155 178.237 176.117 -0.058 0.000 1.089 251 I CA 0.623 61.887 61.300 -0.060 0.000 1.410 251 I CB 0.213 38.155 38.000 -0.096 0.000 1.117 251 I HN 0.029 nan 8.210 nan 0.000 0.429 252 V N -1.827 118.063 119.914 -0.039 0.000 3.578 252 V HA 0.583 4.705 4.120 0.003 0.000 0.290 252 V C 0.981 177.070 176.094 -0.008 0.000 1.376 252 V CA 0.116 62.390 62.300 -0.044 0.000 1.083 252 V CB -0.821 30.959 31.823 -0.071 0.000 0.911 252 V HN 0.529 nan 8.190 nan 0.000 0.433 253 G N 0.161 108.964 108.800 0.005 0.000 2.593 253 G HA2 0.341 4.303 3.960 0.003 0.000 0.237 253 G HA3 0.341 4.303 3.960 0.003 0.000 0.237 253 G C 0.566 175.483 174.900 0.028 0.000 1.312 253 G CA -0.084 45.020 45.100 0.007 0.000 0.896 253 G HN 2.544 nan 8.290 nan 0.000 0.574 254 G N -2.655 106.154 108.800 0.014 0.000 2.555 254 G HA2 0.442 4.404 3.960 0.003 0.000 0.686 254 G HA3 0.442 4.404 3.960 0.003 0.000 0.686 254 G C -0.122 174.783 174.900 0.008 0.000 1.275 254 G CA 0.468 45.580 45.100 0.020 0.000 0.871 254 G HN 2.069 nan 8.290 nan 0.000 0.603 255 S N -0.842 114.869 115.700 0.018 0.000 2.632 255 S HA 0.746 5.218 4.470 0.003 0.000 0.271 255 S C 0.402 175.005 174.600 0.005 0.000 1.260 255 S CA -0.238 57.951 58.200 -0.018 0.000 1.010 255 S CB 1.038 64.242 63.200 0.006 0.000 0.965 255 S HN 0.646 nan 8.310 nan 0.000 0.534 256 I N 2.233 122.743 120.570 -0.101 0.000 2.447 256 I HA 0.327 4.499 4.170 0.003 0.000 0.287 256 I C -1.526 174.496 176.117 -0.159 0.000 1.023 256 I CA -0.531 60.742 61.300 -0.046 0.000 1.083 256 I CB 1.247 39.218 38.000 -0.047 0.000 1.245 256 I HN 0.544 nan 8.210 nan 0.000 0.434 257 Y N 4.470 124.753 120.300 -0.028 0.000 2.341 257 Y HA 0.671 5.222 4.550 0.003 0.000 0.337 257 Y C 0.469 176.275 175.900 -0.156 0.000 1.014 257 Y CA -0.711 57.359 58.100 -0.049 0.000 1.111 257 Y CB 1.883 40.354 38.460 0.019 0.000 1.194 257 Y HN 0.564 nan 8.280 nan 0.000 0.462 258 A N 3.153 125.951 122.820 -0.037 0.000 2.290 258 A HA 0.772 5.094 4.320 0.003 0.000 0.310 258 A C -1.140 176.319 177.584 -0.207 0.000 1.202 258 A CA -0.603 51.359 52.037 -0.124 0.000 0.837 258 A CB 0.495 19.435 19.000 -0.099 0.000 1.139 258 A HN 0.535 nan 8.150 nan 0.000 0.509 259 V N 2.864 122.613 119.914 -0.275 0.000 2.487 259 V HA 0.263 4.385 4.120 0.003 0.000 0.298 259 V C -0.119 175.871 176.094 -0.174 0.000 1.028 259 V CA -0.679 61.445 62.300 -0.295 0.000 0.860 259 V CB 1.630 33.184 31.823 -0.448 0.000 0.991 259 V HN 0.989 nan 8.190 nan 0.000 0.427 260 E N 4.742 124.880 120.200 -0.103 0.000 2.257 260 E HA 0.202 4.554 4.350 0.003 0.000 0.278 260 E C 0.043 176.629 176.600 -0.023 0.000 1.049 260 E CA -0.299 56.031 56.400 -0.116 0.000 0.876 260 E CB 0.758 30.381 29.700 -0.129 0.000 1.035 260 E HN 0.465 nan 8.360 nan 0.000 0.419 261 M N 2.933 122.707 119.600 0.290 0.000 2.571 261 M HA 0.063 4.545 4.480 0.003 0.000 0.235 261 M C -0.393 176.324 176.300 0.694 0.000 1.216 261 M CA 0.092 55.609 55.300 0.361 0.000 0.979 261 M CB -1.274 31.444 32.600 0.196 0.000 1.616 261 M HN 0.462 nan 8.290 nan 0.000 0.469 262 H N -2.392 117.054 119.070 0.628 0.000 2.508 262 H HA 0.367 4.924 4.556 0.003 0.000 0.358 262 H C -2.081 173.381 175.328 0.222 0.000 1.212 262 H CA -2.350 53.870 56.048 0.286 0.000 1.356 262 H CB -0.864 28.896 29.762 -0.003 0.000 1.525 262 H HN -0.161 nan 8.280 nan 0.000 0.578 263 P HA -0.196 nan 4.420 nan 0.000 0.216 263 P C 1.392 178.855 177.300 0.272 0.000 1.150 263 P CA 1.998 65.171 63.100 0.121 0.000 0.843 263 P CB 0.203 31.805 31.700 -0.163 0.000 0.787 264 K N -0.444 120.106 120.400 0.250 0.000 2.026 264 K HA -0.101 4.221 4.320 0.003 0.000 0.208 264 K C 2.215 179.046 176.600 0.385 0.000 1.048 264 K CA 1.859 58.290 56.287 0.241 0.000 0.929 264 K CB -1.000 31.534 32.500 0.057 0.000 0.713 264 K HN 0.090 nan 8.250 nan 0.000 0.439 265 G N 0.175 109.336 108.800 0.601 0.000 2.408 265 G HA2 -0.157 3.805 3.960 0.003 0.000 0.217 265 G HA3 -0.157 3.805 3.960 0.003 0.000 0.217 265 G C 1.458 176.565 174.900 0.345 0.000 1.150 265 G CA 0.638 45.975 45.100 0.395 0.000 0.776 265 G HN 0.194 nan 8.290 nan 0.000 0.542 266 V N 0.800 120.948 119.914 0.390 0.000 2.307 266 V HA -0.059 4.062 4.120 0.003 0.000 0.245 266 V C 2.886 179.221 176.094 0.401 0.000 1.045 266 V CA 1.269 63.802 62.300 0.388 0.000 1.024 266 V CB -0.370 31.712 31.823 0.431 0.000 0.651 266 V HN 0.321 nan 8.190 nan 0.000 0.449 267 L N -0.306 121.149 121.223 0.386 0.000 2.083 267 L HA -0.148 4.193 4.340 0.003 0.000 0.209 267 L C 2.619 179.758 176.870 0.448 0.000 1.083 267 L CA 1.517 56.609 54.840 0.420 0.000 0.752 267 L CB -0.547 41.703 42.059 0.319 0.000 0.899 267 L HN 0.315 nan 8.230 nan 0.000 0.433 268 S N -0.248 115.660 115.700 0.347 0.000 2.356 268 S HA -0.207 4.264 4.470 0.003 0.000 0.223 268 S C 1.793 176.523 174.600 0.218 0.000 1.032 268 S CA 1.447 59.805 58.200 0.263 0.000 1.005 268 S CB -0.423 62.920 63.200 0.240 0.000 0.867 268 S HN 0.393 nan 8.310 nan 0.000 0.449 269 F N 2.109 122.133 119.950 0.123 0.000 2.102 269 F HA -0.034 4.495 4.527 0.003 0.000 0.298 269 F C 1.811 177.620 175.800 0.014 0.000 1.105 269 F CA 1.238 59.275 58.000 0.060 0.000 1.239 269 F CB -0.182 38.862 39.000 0.073 0.000 0.991 269 F HN 0.073 nan 8.300 nan 0.000 0.474 270 L N 0.122 121.362 121.223 0.028 0.000 2.217 270 L HA -0.144 4.198 4.340 0.003 0.000 0.211 270 L C 2.683 179.386 176.870 -0.279 0.000 1.107 270 L CA 0.809 55.593 54.840 -0.093 0.000 0.783 270 L CB -0.723 41.484 42.059 0.247 0.000 0.919 270 L HN 0.141 nan 8.230 nan 0.000 0.442 271 R N 0.694 121.033 120.500 -0.268 0.000 2.073 271 R HA -0.179 4.162 4.340 0.003 0.000 0.234 271 R C 1.620 177.521 176.300 -0.665 0.000 1.134 271 R CA 1.980 57.617 56.100 -0.771 0.000 0.952 271 R CB -0.265 29.790 30.300 -0.409 0.000 0.850 271 R HN 0.320 nan 8.270 nan 0.000 0.433 272 D N 0.115 120.250 120.400 -0.443 0.000 2.144 272 D HA -0.120 4.521 4.640 0.003 0.000 0.199 272 D C 1.984 177.954 176.300 -0.550 0.000 0.984 272 D CA 0.989 54.740 54.000 -0.415 0.000 0.834 272 D CB -0.172 40.469 40.800 -0.264 0.000 0.955 272 D HN 0.071 nan 8.370 nan 0.000 0.465 273 V N 0.912 120.410 119.914 -0.694 0.000 2.343 273 V HA -0.161 3.961 4.120 0.003 0.000 0.247 273 V C 2.530 178.128 176.094 -0.826 0.000 1.051 273 V CA 2.013 63.884 62.300 -0.715 0.000 1.036 273 V CB -1.003 30.378 31.823 -0.737 0.000 0.654 273 V HN 0.253 nan 8.190 nan 0.000 0.451 274 G N 0.029 108.237 108.800 -0.986 0.000 2.459 274 G HA2 -0.253 3.709 3.960 0.003 0.000 0.217 274 G HA3 -0.253 3.709 3.960 0.003 0.000 0.217 274 G C 1.575 175.699 174.900 -1.293 0.000 1.183 274 G CA 1.228 45.415 45.100 -1.522 0.000 0.776 274 G HN 0.486 nan 8.290 nan 0.000 0.552 275 I N 1.441 121.419 120.570 -0.986 0.000 2.163 275 I HA -0.202 3.969 4.170 0.003 0.000 0.243 275 I C 3.319 179.191 176.117 -0.408 0.000 1.085 275 I CA 1.041 62.008 61.300 -0.556 0.000 1.347 275 I CB -0.270 37.497 38.000 -0.387 0.000 1.044 275 I HN 0.254 nan 8.210 nan 0.000 0.408 276 A N 0.817 123.389 122.820 -0.413 0.000 1.908 276 A HA -0.244 4.078 4.320 0.003 0.000 0.218 276 A C 2.509 179.908 177.584 -0.308 0.000 1.181 276 A CA 2.361 54.253 52.037 -0.243 0.000 0.627 276 A CB -0.892 18.025 19.000 -0.137 0.000 0.818 276 A HN 0.545 nan 8.150 nan 0.000 0.445 277 S N -0.572 114.684 115.700 -0.740 0.000 2.402 277 S HA -0.090 4.382 4.470 0.003 0.000 0.229 277 S C 1.725 176.090 174.600 -0.391 0.000 1.021 277 S CA 1.321 58.976 58.200 -0.909 0.000 0.974 277 S CB -0.788 61.557 63.200 -1.426 0.000 0.800 277 S HN 0.234 nan 8.310 nan 0.000 0.484 278 V N 2.246 121.961 119.914 -0.330 0.000 2.358 278 V HA -0.114 4.008 4.120 0.003 0.000 0.246 278 V C 2.682 178.720 176.094 -0.095 0.000 1.047 278 V CA 1.908 64.112 62.300 -0.161 0.000 1.035 278 V CB -0.649 31.105 31.823 -0.114 0.000 0.658 278 V HN 0.495 nan 8.190 nan 0.000 0.452 279 K N -0.390 119.954 120.400 -0.094 0.000 2.097 279 K HA -0.167 4.155 4.320 0.003 0.000 0.206 279 K C 2.087 178.693 176.600 0.010 0.000 1.049 279 K CA 1.303 57.576 56.287 -0.024 0.000 0.933 279 K CB -0.333 32.170 32.500 0.006 0.000 0.717 279 K HN 0.264 nan 8.250 nan 0.000 0.442 280 L N 1.126 122.366 121.223 0.028 0.000 2.093 280 L HA -0.078 4.264 4.340 0.003 0.000 0.208 280 L C 2.170 179.070 176.870 0.051 0.000 1.085 280 L CA 1.617 56.507 54.840 0.084 0.000 0.755 280 L CB -0.690 41.494 42.059 0.209 0.000 0.904 280 L HN 0.104 nan 8.230 nan 0.000 0.435 281 A N -0.628 122.199 122.820 0.012 0.000 1.892 281 A HA -0.313 4.008 4.320 0.003 0.000 0.218 281 A C 2.334 179.922 177.584 0.007 0.000 1.188 281 A CA 2.010 54.050 52.037 0.005 0.000 0.631 281 A CB -0.812 18.175 19.000 -0.022 0.000 0.822 281 A HN 0.635 nan 8.150 nan 0.000 0.447 282 E N -0.304 119.897 120.200 0.001 0.000 2.058 282 E HA -0.192 4.160 4.350 0.003 0.000 0.194 282 E C 1.887 178.493 176.600 0.010 0.000 0.997 282 E CA 1.412 57.815 56.400 0.003 0.000 0.801 282 E CB -0.248 29.452 29.700 0.000 0.000 0.746 282 E HN 0.665 nan 8.360 nan 0.000 0.450 283 I N 0.564 121.145 120.570 0.017 0.000 2.286 283 I HA -0.253 3.919 4.170 0.003 0.000 0.248 283 I C 2.467 178.597 176.117 0.021 0.000 1.115 283 I CA 1.128 62.440 61.300 0.020 0.000 1.392 283 I CB -0.154 37.863 38.000 0.029 0.000 1.065 283 I HN 0.059 nan 8.210 nan 0.000 0.418 284 R N 0.692 121.208 120.500 0.026 0.000 2.307 284 R HA 0.079 4.420 4.340 0.003 0.000 0.199 284 R C 1.282 177.592 176.300 0.018 0.000 1.000 284 R CA 0.693 56.809 56.100 0.026 0.000 1.023 284 R CB -0.038 30.284 30.300 0.036 0.000 0.908 284 R HN 0.501 nan 8.270 nan 0.000 0.473 285 G N 1.456 110.264 108.800 0.013 0.000 2.176 285 G HA2 -0.253 3.708 3.960 0.003 0.000 0.252 285 G HA3 -0.253 3.708 3.960 0.003 0.000 0.252 285 G C 0.101 175.006 174.900 0.008 0.000 1.024 285 G CA 0.357 45.462 45.100 0.009 0.000 0.755 285 G HN 0.281 nan 8.290 nan 0.000 0.507 286 V N -2.749 117.170 119.914 0.008 0.000 2.667 286 V HA 0.794 4.916 4.120 0.003 0.000 0.308 286 V C 0.397 176.491 176.094 -0.000 0.000 1.048 286 V CA -1.632 60.672 62.300 0.006 0.000 0.928 286 V CB 2.027 33.856 31.823 0.010 0.000 1.004 286 V HN 0.295 nan 8.190 nan 0.000 0.444 287 N N 5.304 124.003 118.700 -0.003 0.000 2.431 287 N HA 0.255 4.997 4.740 0.003 0.000 0.265 287 N C -1.346 174.157 175.510 -0.012 0.000 1.184 287 N CA -1.679 51.366 53.050 -0.007 0.000 0.943 287 N CB 1.552 40.034 38.487 -0.007 0.000 1.080 287 N HN 0.598 nan 8.380 nan 0.000 0.477 288 P HA -0.124 nan 4.420 nan 0.000 0.218 288 P C 1.505 178.790 177.300 -0.025 0.000 1.152 288 P CA 0.432 63.517 63.100 -0.024 0.000 0.826 288 P CB 0.505 32.189 31.700 -0.026 0.000 0.790 289 L N 0.230 121.437 121.223 -0.026 0.000 2.044 289 L HA 0.211 4.553 4.340 0.003 0.000 0.205 289 L C 1.159 178.009 176.870 -0.033 0.000 1.075 289 L CA 0.826 55.644 54.840 -0.037 0.000 0.747 289 L CB -1.569 40.465 42.059 -0.041 0.000 0.903 289 L HN -0.180 nan 8.230 nan 0.000 0.435 290 A N -0.361 122.445 122.820 -0.023 0.000 2.524 290 A HA 0.371 4.693 4.320 0.003 0.000 0.250 290 A C 0.365 177.939 177.584 -0.017 0.000 1.078 290 A CA 0.546 52.572 52.037 -0.018 0.000 0.761 290 A CB -0.697 18.296 19.000 -0.012 0.000 1.012 290 A HN 0.526 nan 8.150 nan 0.000 0.500 291 T N 1.615 116.159 114.554 -0.017 0.000 3.401 291 T HA 0.470 4.821 4.350 0.003 0.000 0.341 291 T C -1.849 172.846 174.700 -0.008 0.000 1.674 291 T CA -1.228 60.864 62.100 -0.013 0.000 1.600 291 T CB 1.038 69.895 68.868 -0.019 0.000 0.974 291 T HN 0.448 nan 8.240 nan 0.000 0.672 292 P HA -0.125 nan 4.420 nan 0.000 0.217 292 P C 1.409 178.709 177.300 0.001 0.000 1.150 292 P CA 0.953 64.052 63.100 -0.001 0.000 0.832 292 P CB 0.304 32.004 31.700 0.001 0.000 0.787 293 R N -0.459 120.042 120.500 0.002 0.000 2.066 293 R HA 0.025 4.367 4.340 0.003 0.000 0.232 293 R C 2.672 178.973 176.300 0.002 0.000 1.131 293 R CA 1.029 57.132 56.100 0.004 0.000 0.955 293 R CB -0.896 29.408 30.300 0.007 0.000 0.851 293 R HN 0.219 nan 8.270 nan 0.000 0.432 294 I N 1.379 121.949 120.570 -0.001 0.000 2.179 294 I HA -0.275 3.897 4.170 0.003 0.000 0.242 294 I C 1.548 177.661 176.117 -0.005 0.000 1.088 294 I CA 1.358 62.655 61.300 -0.005 0.000 1.357 294 I CB -0.288 37.705 38.000 -0.011 0.000 1.051 294 I HN 0.101 nan 8.210 nan 0.000 0.409 295 D N 0.981 121.379 120.400 -0.005 0.000 2.117 295 D HA -0.141 4.500 4.640 0.003 0.000 0.197 295 D C 2.206 178.507 176.300 0.002 0.000 0.987 295 D CA 1.535 55.533 54.000 -0.002 0.000 0.829 295 D CB -0.220 40.578 40.800 -0.002 0.000 0.961 295 D HN 0.351 nan 8.370 nan 0.000 0.460 296 A N 0.195 123.017 122.820 0.003 0.000 2.014 296 A HA -0.036 4.286 4.320 0.003 0.000 0.218 296 A C 2.262 179.851 177.584 0.008 0.000 1.163 296 A CA 0.583 52.623 52.037 0.006 0.000 0.652 296 A CB -0.577 18.427 19.000 0.006 0.000 0.808 296 A HN 0.192 nan 8.150 nan 0.000 0.449 297 L N -0.609 120.618 121.223 0.006 0.000 2.217 297 L HA -0.130 4.211 4.340 0.003 0.000 0.211 297 L C 2.314 179.190 176.870 0.009 0.000 1.107 297 L CA 0.862 55.707 54.840 0.008 0.000 0.783 297 L CB -0.209 41.853 42.059 0.005 0.000 0.919 297 L HN 0.200 nan 8.230 nan 0.000 0.442 298 K N 0.220 120.623 120.400 0.005 0.000 2.097 298 K HA -0.200 4.122 4.320 0.003 0.000 0.206 298 K C 2.071 178.679 176.600 0.014 0.000 1.049 298 K CA 1.280 57.571 56.287 0.007 0.000 0.933 298 K CB -0.420 32.082 32.500 0.003 0.000 0.717 298 K HN 0.368 nan 8.250 nan 0.000 0.442 299 R N 1.279 121.787 120.500 0.013 0.000 2.115 299 R HA -0.071 4.270 4.340 0.003 0.000 0.226 299 R C 2.127 178.438 176.300 0.018 0.000 1.100 299 R CA 1.125 57.234 56.100 0.015 0.000 0.980 299 R CB -0.107 30.200 30.300 0.012 0.000 0.875 299 R HN -0.067 nan 8.270 nan 0.000 0.445 300 R N 0.855 121.366 120.500 0.018 0.000 2.090 300 R HA 0.132 4.474 4.340 0.003 0.000 0.228 300 R C 0.509 176.825 176.300 0.026 0.000 1.110 300 R CA 1.230 57.342 56.100 0.020 0.000 0.973 300 R CB -0.247 30.064 30.300 0.018 0.000 0.869 300 R HN 0.249 nan 8.270 nan 0.000 0.440 301 L N 0.000 121.242 121.223 0.032 0.000 2.949 301 L HA 0.000 4.342 4.340 0.003 0.000 0.249 301 L CA 0.000 54.867 54.840 0.045 0.000 0.813 301 L CB 0.000 42.092 42.059 0.055 0.000 0.961 301 L HN 0.000 nan 8.230 nan 0.000 0.502