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 2jk0_1_G DATA FIRST_RESID 3 DATA SEQUENCE NLPNIVILAT GGTIAXXXXX XXXXXXXXXX XLGVETLIQA VPELKTLANI DATA SEQUENCE KGEQVASIGS ENMTSDVLLT LSKRVNELLA RSDVDGVVIT HGTDTLDESP DATA SEQUENCE YFLNLTVKSD KPVVFVAAMR PATAISADGP MNLYGAVKVA ADKNSRGRGV DATA SEQUENCE LVVLNDRIGS ARFISKTNAS TLDTFKAPEE GYLGVIIGDK IYYQTRLDKV DATA SEQUENCE HTTRSVFDVT NVDKLPAVDI IYGYQDDPEY MYDASIKHGV KGIVYAGMGA DATA SEQUENCE GSVSKRGDAG IRKAESKGIV VVRSSRTGSG IVPPDAGQPG LVADSLSPAK DATA SEQUENCE SRILLMLALT KTTNPAVIQD YFHAY 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.505 175.510 -0.008 0.000 1.280 3 N CA 0.000 53.046 53.050 -0.006 0.000 0.885 3 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 4 L N 1.957 123.174 121.223 -0.009 0.000 2.452 4 L HA 0.440 4.804 4.340 0.040 0.000 0.267 4 L C -1.822 175.039 176.870 -0.015 0.000 1.188 4 L CA -1.263 53.569 54.840 -0.013 0.000 0.821 4 L CB 0.399 42.450 42.059 -0.014 0.000 1.102 4 L HN 0.032 nan 8.230 nan 0.000 0.470 5 P HA 0.195 nan 4.420 nan 0.000 0.278 5 P C -1.493 175.793 177.300 -0.023 0.000 1.266 5 P CA -0.654 62.434 63.100 -0.020 0.000 0.807 5 P CB 0.544 32.231 31.700 -0.022 0.000 1.094 6 N N 1.229 119.917 118.700 -0.021 0.000 2.444 6 N HA 0.304 5.068 4.740 0.040 0.000 0.262 6 N C -0.764 174.730 175.510 -0.027 0.000 0.974 6 N CA -0.226 52.811 53.050 -0.022 0.000 0.933 6 N CB 0.790 39.267 38.487 -0.018 0.000 1.137 6 N HN 0.249 nan 8.380 nan 0.000 0.498 7 I N 2.621 123.172 120.570 -0.032 0.000 2.362 7 I HA 0.277 4.471 4.170 0.040 0.000 0.289 7 I C 0.137 176.231 176.117 -0.038 0.000 0.994 7 I CA -0.787 60.490 61.300 -0.038 0.000 1.158 7 I CB 1.504 39.475 38.000 -0.049 0.000 1.315 7 I HN 0.044 nan 8.210 nan 0.000 0.451 8 V N 7.540 127.431 119.914 -0.039 0.000 2.498 8 V HA 0.359 4.503 4.120 0.040 0.000 0.279 8 V C 0.439 176.501 176.094 -0.053 0.000 1.048 8 V CA -0.434 61.842 62.300 -0.040 0.000 0.967 8 V CB 1.633 33.434 31.823 -0.037 0.000 0.988 8 V HN 0.400 nan 8.190 nan 0.000 0.473 9 I N 5.793 126.333 120.570 -0.050 0.000 2.330 9 I HA 0.285 4.479 4.170 0.040 0.000 0.289 9 I C -0.862 175.218 176.117 -0.061 0.000 1.001 9 I CA -0.657 60.607 61.300 -0.060 0.000 1.193 9 I CB 1.433 39.404 38.000 -0.049 0.000 1.345 9 I HN 0.300 nan 8.210 nan 0.000 0.461 10 L N 6.502 127.675 121.223 -0.082 0.000 2.270 10 L HA 0.457 4.820 4.340 0.040 0.000 0.286 10 L C 0.594 177.419 176.870 -0.075 0.000 1.059 10 L CA -0.273 54.520 54.840 -0.078 0.000 0.839 10 L CB 0.697 42.698 42.059 -0.096 0.000 1.221 10 L HN 0.629 nan 8.230 nan 0.000 0.431 11 A N 2.710 125.500 122.820 -0.049 0.000 2.354 11 A HA 0.559 4.903 4.320 0.040 0.000 0.269 11 A C 0.976 178.540 177.584 -0.033 0.000 1.109 11 A CA -0.126 51.889 52.037 -0.038 0.000 0.800 11 A CB 0.416 19.398 19.000 -0.029 0.000 1.045 11 A HN 0.740 nan 8.150 nan 0.000 0.489 12 T N 0.640 115.177 114.554 -0.030 0.000 2.971 12 T HA 0.480 4.854 4.350 0.040 0.000 0.252 12 T C 1.074 175.726 174.700 -0.080 0.000 1.022 12 T CA 1.229 63.300 62.100 -0.049 0.000 0.980 12 T CB 0.047 68.891 68.868 -0.039 0.000 1.044 12 T HN 1.921 nan 8.240 nan 0.000 0.501 13 G N 0.545 109.308 108.800 -0.063 0.000 2.541 13 G HA2 0.363 4.346 3.960 0.040 0.000 0.208 13 G HA3 0.363 4.346 3.960 0.040 0.000 0.208 13 G C 0.269 175.136 174.900 -0.055 0.000 1.191 13 G CA -0.262 44.803 45.100 -0.058 0.000 1.217 13 G HN 1.278 nan 8.290 nan 0.000 0.566 14 G N -2.602 106.158 108.800 -0.066 0.000 2.757 14 G HA2 0.231 4.215 3.960 0.040 0.000 0.638 14 G HA3 0.231 4.215 3.960 0.040 0.000 0.638 14 G C 0.749 175.649 174.900 -0.000 0.000 1.344 14 G CA 0.755 45.834 45.100 -0.034 0.000 0.855 14 G HN 1.833 nan 8.290 nan 0.000 0.537 15 T N 0.150 114.719 114.554 0.024 0.000 3.007 15 T HA -0.011 4.363 4.350 0.040 0.000 0.270 15 T C 2.426 177.144 174.700 0.030 0.000 1.107 15 T CA 1.433 63.550 62.100 0.028 0.000 1.118 15 T CB -0.207 68.685 68.868 0.039 0.000 0.889 15 T HN 0.557 nan 8.240 nan 0.000 0.506 16 I N 0.363 120.955 120.570 0.037 0.000 2.567 16 I HA 0.030 4.224 4.170 0.040 0.000 0.257 16 I C 0.973 177.101 176.117 0.019 0.000 1.184 16 I CA 0.230 61.550 61.300 0.033 0.000 1.451 16 I CB -0.142 37.883 38.000 0.042 0.000 1.089 16 I HN 0.171 nan 8.210 nan 0.000 0.441 35 G N 0.516 109.311 108.800 -0.008 0.000 2.690 35 G HA2 0.229 4.213 3.960 0.040 0.000 0.239 35 G HA3 0.229 4.213 3.960 0.040 0.000 0.239 35 G C 1.100 175.994 174.900 -0.009 0.000 1.233 35 G CA 0.204 45.298 45.100 -0.010 0.000 0.847 35 G HN 0.457 nan 8.290 nan 0.000 0.588 36 V N 0.391 120.297 119.914 -0.012 0.000 2.469 36 V HA -0.184 3.960 4.120 0.040 0.000 0.251 36 V C 2.687 178.775 176.094 -0.010 0.000 1.064 36 V CA 2.995 65.287 62.300 -0.013 0.000 1.066 36 V CB -0.416 31.395 31.823 -0.019 0.000 0.667 36 V HN 0.954 nan 8.190 nan 0.000 0.461 37 E N -0.212 119.983 120.200 -0.009 0.000 2.058 37 E HA -0.212 4.162 4.350 0.040 0.000 0.194 37 E C 2.150 178.749 176.600 -0.003 0.000 0.997 37 E CA 2.364 58.760 56.400 -0.006 0.000 0.801 37 E CB -0.574 29.122 29.700 -0.006 0.000 0.746 37 E HN 0.632 nan 8.360 nan 0.000 0.450 38 T N 0.739 115.292 114.554 -0.002 0.000 2.720 38 T HA -0.148 4.226 4.350 0.040 0.000 0.268 38 T C 1.581 176.283 174.700 0.003 0.000 1.037 38 T CA 1.187 63.287 62.100 0.000 0.000 1.144 38 T CB -0.260 68.608 68.868 -0.000 0.000 0.864 38 T HN 0.047 nan 8.240 nan 0.000 0.444 39 L N 0.612 121.836 121.223 0.002 0.000 2.012 39 L HA 0.003 4.367 4.340 0.040 0.000 0.210 39 L C 2.278 179.154 176.870 0.010 0.000 1.073 39 L CA 1.501 56.345 54.840 0.006 0.000 0.748 39 L CB -0.787 41.274 42.059 0.003 0.000 0.891 39 L HN 0.316 nan 8.230 nan 0.000 0.431 40 I N -1.280 119.293 120.570 0.005 0.000 2.394 40 I HA -0.245 3.949 4.170 0.040 0.000 0.251 40 I C 2.274 178.398 176.117 0.012 0.000 1.136 40 I CA 0.702 62.006 61.300 0.007 0.000 1.425 40 I CB -0.308 37.691 38.000 -0.001 0.000 1.079 40 I HN 0.342 nan 8.210 nan 0.000 0.425 41 Q N 0.563 120.368 119.800 0.009 0.000 2.297 41 Q HA -0.003 4.361 4.340 0.040 0.000 0.204 41 Q C 2.298 178.306 176.000 0.013 0.000 0.962 41 Q CA 1.304 57.113 55.803 0.009 0.000 0.879 41 Q CB -0.176 28.565 28.738 0.005 0.000 0.947 41 Q HN 0.541 nan 8.270 nan 0.000 0.462 42 A N 0.503 123.332 122.820 0.014 0.000 2.206 42 A HA 0.095 4.439 4.320 0.040 0.000 0.211 42 A C 0.910 178.508 177.584 0.022 0.000 1.158 42 A CA 0.344 52.390 52.037 0.015 0.000 0.761 42 A CB 0.447 19.455 19.000 0.014 0.000 0.801 42 A HN 0.095 nan 8.150 nan 0.000 0.473 43 V N 0.856 120.790 119.914 0.033 0.000 2.383 43 V HA 0.201 4.344 4.120 0.040 0.000 0.264 43 V C -1.969 174.161 176.094 0.059 0.000 1.001 43 V CA -0.914 61.418 62.300 0.053 0.000 0.828 43 V CB 1.144 33.017 31.823 0.085 0.000 1.069 43 V HN 0.226 nan 8.190 nan 0.000 0.451 44 P HA -0.090 nan 4.420 nan 0.000 0.225 44 P C 0.920 178.257 177.300 0.062 0.000 1.148 44 P CA 0.945 64.069 63.100 0.040 0.000 0.779 44 P CB 0.592 32.307 31.700 0.025 0.000 0.780 45 E N -0.355 119.903 120.200 0.097 0.000 2.478 45 E HA -0.003 4.370 4.350 0.040 0.000 0.198 45 E C 1.941 178.669 176.600 0.214 0.000 1.046 45 E CA 0.305 56.801 56.400 0.161 0.000 0.870 45 E CB -0.821 28.983 29.700 0.173 0.000 0.818 45 E HN 0.273 nan 8.360 nan 0.000 0.527 46 L N 0.745 122.055 121.223 0.144 0.000 2.191 46 L HA -0.162 4.202 4.340 0.040 0.000 0.212 46 L C 1.939 178.814 176.870 0.009 0.000 1.103 46 L CA 0.895 55.760 54.840 0.041 0.000 0.769 46 L CB -0.328 41.744 42.059 0.022 0.000 0.908 46 L HN 0.106 nan 8.230 nan 0.000 0.438 47 K N -0.235 120.182 120.400 0.030 0.000 2.211 47 K HA -0.123 4.221 4.320 0.040 0.000 0.204 47 K C 1.863 178.471 176.600 0.012 0.000 1.047 47 K CA 1.736 58.032 56.287 0.016 0.000 0.935 47 K CB -0.468 32.044 32.500 0.020 0.000 0.728 47 K HN 0.428 nan 8.250 nan 0.000 0.452 48 T N 0.739 115.311 114.554 0.029 0.000 3.088 48 T HA 0.097 4.471 4.350 0.040 0.000 0.259 48 T C 1.990 176.688 174.700 -0.003 0.000 1.122 48 T CA 0.388 62.504 62.100 0.027 0.000 1.095 48 T CB 0.058 68.964 68.868 0.063 0.000 0.930 48 T HN 0.072 nan 8.240 nan 0.000 0.508 49 L N -0.036 121.164 121.223 -0.039 0.000 2.200 49 L HA 0.545 4.909 4.340 0.040 0.000 0.200 49 L C 1.128 177.960 176.870 -0.064 0.000 1.072 49 L CA 0.236 55.024 54.840 -0.086 0.000 0.787 49 L CB -0.129 41.813 42.059 -0.195 0.000 0.957 49 L HN 0.272 nan 8.230 nan 0.000 0.459 50 A N -0.970 121.817 122.820 -0.055 0.000 2.610 50 A HA 0.499 4.843 4.320 0.040 0.000 0.291 50 A C -1.357 176.209 177.584 -0.031 0.000 1.086 50 A CA -0.678 51.334 52.037 -0.043 0.000 0.677 50 A CB 0.883 19.851 19.000 -0.054 0.000 1.278 50 A HN 0.049 nan 8.150 nan 0.000 0.414 51 N N 1.244 119.929 118.700 -0.025 0.000 2.482 51 N HA 0.365 5.129 4.740 0.040 0.000 0.242 51 N C -0.821 174.676 175.510 -0.022 0.000 1.100 51 N CA 0.196 53.234 53.050 -0.019 0.000 0.946 51 N CB 0.154 38.632 38.487 -0.016 0.000 1.227 51 N HN 0.515 nan 8.380 nan 0.000 0.508 52 I N 1.553 122.111 120.570 -0.021 0.000 2.441 52 I HA 0.139 4.333 4.170 0.040 0.000 0.287 52 I C 0.881 176.986 176.117 -0.020 0.000 1.049 52 I CA 0.069 61.355 61.300 -0.024 0.000 1.381 52 I CB 0.617 38.603 38.000 -0.023 0.000 1.409 52 I HN 0.010 nan 8.210 nan 0.000 0.523 53 K N 3.997 124.384 120.400 -0.023 0.000 2.259 53 K HA 0.718 5.062 4.320 0.040 0.000 0.252 53 K C -0.215 176.371 176.600 -0.023 0.000 0.936 53 K CA -0.773 55.502 56.287 -0.020 0.000 0.810 53 K CB 2.201 34.689 32.500 -0.020 0.000 1.143 53 K HN 0.840 nan 8.250 nan 0.000 0.427 54 G N 1.648 110.436 108.800 -0.020 0.000 2.470 54 G HA2 0.407 4.391 3.960 0.040 0.000 0.320 54 G HA3 0.407 4.391 3.960 0.040 0.000 0.320 54 G C -1.226 173.661 174.900 -0.021 0.000 1.245 54 G CA -0.206 44.881 45.100 -0.022 0.000 0.935 54 G HN 0.568 nan 8.290 nan 0.000 0.476 55 E N 0.406 120.591 120.200 -0.026 0.000 2.314 55 E HA 0.400 4.773 4.350 0.040 0.000 0.272 55 E C -1.279 175.305 176.600 -0.026 0.000 0.884 55 E CA -0.752 55.633 56.400 -0.025 0.000 0.753 55 E CB 2.365 32.048 29.700 -0.027 0.000 1.213 55 E HN 0.345 nan 8.360 nan 0.000 0.432 56 Q N 2.832 122.619 119.800 -0.023 0.000 2.368 56 Q HA 0.294 4.658 4.340 0.040 0.000 0.263 56 Q C -0.617 175.370 176.000 -0.023 0.000 1.009 56 Q CA -0.179 55.610 55.803 -0.023 0.000 0.818 56 Q CB 1.646 30.373 28.738 -0.019 0.000 1.239 56 Q HN 0.454 nan 8.270 nan 0.000 0.464 57 V N 1.849 121.748 119.914 -0.026 0.000 2.685 57 V HA 0.513 4.656 4.120 0.040 0.000 0.244 57 V C 0.453 176.533 176.094 -0.023 0.000 1.054 57 V CA 1.118 63.403 62.300 -0.024 0.000 1.076 57 V CB -0.054 31.753 31.823 -0.027 0.000 0.725 57 V HN 0.774 nan 8.190 nan 0.000 0.467 58 A N -1.285 121.519 122.820 -0.027 0.000 2.540 58 A HA 0.719 5.063 4.320 0.040 0.000 0.291 58 A C -0.733 176.831 177.584 -0.034 0.000 1.083 58 A CA -0.166 51.854 52.037 -0.029 0.000 0.650 58 A CB 1.225 20.206 19.000 -0.033 0.000 1.292 58 A HN -0.037 nan 8.150 nan 0.000 0.435 59 S N 0.600 116.280 115.700 -0.034 0.000 2.235 59 S HA 0.519 5.013 4.470 0.040 0.000 0.152 59 S C -0.584 173.993 174.600 -0.038 0.000 1.649 59 S CA -0.132 58.047 58.200 -0.034 0.000 1.277 59 S CB -0.623 62.562 63.200 -0.024 0.000 1.299 59 S HN 0.932 nan 8.310 nan 0.000 0.388 60 I N -1.855 118.683 120.570 -0.054 0.000 2.934 60 I HA 0.919 5.113 4.170 0.040 0.000 0.306 60 I C 0.380 176.453 176.117 -0.074 0.000 1.110 60 I CA -1.364 59.904 61.300 -0.055 0.000 1.019 60 I CB 1.136 39.106 38.000 -0.051 0.000 1.227 60 I HN 0.297 nan 8.210 nan 0.000 0.434 61 G N 1.232 109.999 108.800 -0.055 0.000 2.491 61 G HA2 0.268 4.252 3.960 0.040 0.000 0.238 61 G HA3 0.268 4.252 3.960 0.040 0.000 0.238 61 G C 0.836 175.690 174.900 -0.078 0.000 1.277 61 G CA 0.087 45.153 45.100 -0.056 0.000 0.851 61 G HN 0.966 nan 8.290 nan 0.000 0.573 62 S N 0.389 116.032 115.700 -0.095 0.000 2.607 62 S HA -0.043 4.451 4.470 0.040 0.000 0.224 62 S C 1.535 176.142 174.600 0.012 0.000 0.969 62 S CA 0.965 59.113 58.200 -0.086 0.000 0.927 62 S CB -0.028 63.112 63.200 -0.100 0.000 0.772 62 S HN 0.612 nan 8.310 nan 0.000 0.533 63 E N 2.515 122.719 120.200 0.006 0.000 2.160 63 E HA -0.061 4.313 4.350 0.040 0.000 0.195 63 E C 1.322 177.927 176.600 0.008 0.000 0.991 63 E CA 1.181 57.589 56.400 0.013 0.000 0.810 63 E CB -0.265 29.437 29.700 0.002 0.000 0.742 63 E HN 0.521 nan 8.360 nan 0.000 0.466 64 N N -0.332 118.365 118.700 -0.005 0.000 2.205 64 N HA 0.086 4.850 4.740 0.040 0.000 0.201 64 N C -0.183 175.322 175.510 -0.007 0.000 1.128 64 N CA -0.166 52.879 53.050 -0.008 0.000 0.867 64 N CB 0.195 38.673 38.487 -0.016 0.000 0.996 64 N HN 0.164 nan 8.380 nan 0.000 0.503 65 M N 2.000 121.600 119.600 -0.000 0.000 2.327 65 M HA 0.001 4.504 4.480 0.040 0.000 0.353 65 M C 0.246 176.554 176.300 0.013 0.000 1.539 65 M CA 0.102 55.410 55.300 0.013 0.000 1.039 65 M CB -0.006 32.637 32.600 0.071 0.000 1.967 65 M HN 0.146 nan 8.290 nan 0.000 0.459 66 T N 1.065 115.616 114.554 -0.004 0.000 2.949 66 T HA 0.514 4.888 4.350 0.040 0.000 0.287 66 T C 1.040 175.724 174.700 -0.026 0.000 1.034 66 T CA -0.343 61.755 62.100 -0.004 0.000 1.018 66 T CB 1.170 70.036 68.868 -0.003 0.000 1.135 66 T HN 0.711 nan 8.240 nan 0.000 0.532 67 S N 0.093 115.787 115.700 -0.009 0.000 2.447 67 S HA -0.146 4.348 4.470 0.040 0.000 0.233 67 S C 1.168 175.745 174.600 -0.038 0.000 1.006 67 S CA 0.936 59.123 58.200 -0.021 0.000 0.957 67 S CB -0.759 62.480 63.200 0.066 0.000 0.773 67 S HN 0.735 nan 8.310 nan 0.000 0.507 68 D N 2.084 122.475 120.400 -0.015 0.000 2.106 68 D HA -0.107 4.557 4.640 0.040 0.000 0.191 68 D C 2.118 178.393 176.300 -0.042 0.000 0.997 68 D CA 1.602 55.594 54.000 -0.013 0.000 0.834 68 D CB -0.591 40.207 40.800 -0.004 0.000 0.956 68 D HN 0.408 nan 8.370 nan 0.000 0.448 69 V N 1.392 121.273 119.914 -0.054 0.000 2.626 69 V HA -0.174 3.970 4.120 0.040 0.000 0.252 69 V C 2.633 178.655 176.094 -0.120 0.000 1.067 69 V CA 0.874 63.136 62.300 -0.063 0.000 1.081 69 V CB -0.460 31.338 31.823 -0.041 0.000 0.686 69 V HN 0.172 nan 8.190 nan 0.000 0.468 70 L N -0.935 120.151 121.223 -0.227 0.000 2.141 70 L HA -0.109 4.254 4.340 0.040 0.000 0.209 70 L C 2.322 178.891 176.870 -0.502 0.000 1.094 70 L CA 1.223 55.759 54.840 -0.507 0.000 0.763 70 L CB -0.262 41.222 42.059 -0.958 0.000 0.908 70 L HN 0.322 nan 8.230 nan 0.000 0.437 71 L N -0.903 120.184 121.223 -0.227 0.000 2.056 71 L HA -0.171 4.193 4.340 0.040 0.000 0.207 71 L C 2.471 179.342 176.870 0.002 0.000 1.078 71 L CA 1.416 56.252 54.840 -0.006 0.000 0.749 71 L CB -0.527 41.568 42.059 0.060 0.000 0.901 71 L HN 0.251 nan 8.230 nan 0.000 0.433 72 T N -0.230 114.307 114.554 -0.029 0.000 2.951 72 T HA -0.129 4.245 4.350 0.040 0.000 0.268 72 T C 1.718 176.406 174.700 -0.019 0.000 1.073 72 T CA 0.743 62.835 62.100 -0.014 0.000 1.134 72 T CB -0.074 68.784 68.868 -0.017 0.000 0.884 72 T HN 0.093 nan 8.240 nan 0.000 0.479 73 L N 1.240 122.436 121.223 -0.046 0.000 2.044 73 L HA 0.104 4.468 4.340 0.040 0.000 0.205 73 L C 2.631 179.500 176.870 -0.000 0.000 1.075 73 L CA 1.683 56.502 54.840 -0.035 0.000 0.747 73 L CB -1.043 40.986 42.059 -0.049 0.000 0.903 73 L HN 0.194 nan 8.230 nan 0.000 0.435 74 S N -0.594 115.122 115.700 0.026 0.000 2.348 74 S HA -0.259 4.235 4.470 0.040 0.000 0.221 74 S C 2.111 176.761 174.600 0.084 0.000 1.033 74 S CA 1.792 60.064 58.200 0.120 0.000 1.010 74 S CB -0.264 63.118 63.200 0.303 0.000 0.891 74 S HN 0.514 nan 8.310 nan 0.000 0.442 75 K N 0.245 120.686 120.400 0.068 0.000 2.103 75 K HA -0.097 4.247 4.320 0.040 0.000 0.207 75 K C 2.474 179.090 176.600 0.028 0.000 1.048 75 K CA 1.529 57.844 56.287 0.048 0.000 0.930 75 K CB -0.198 32.326 32.500 0.039 0.000 0.716 75 K HN 0.164 nan 8.250 nan 0.000 0.444 76 R N 0.960 121.470 120.500 0.017 0.000 2.092 76 R HA -0.061 4.303 4.340 0.040 0.000 0.231 76 R C 1.870 178.172 176.300 0.002 0.000 1.119 76 R CA 1.119 57.221 56.100 0.004 0.000 0.970 76 R CB -0.567 29.729 30.300 -0.007 0.000 0.864 76 R HN -0.022 nan 8.270 nan 0.000 0.440 77 V N 1.418 121.337 119.914 0.008 0.000 2.237 77 V HA -0.268 3.876 4.120 0.040 0.000 0.245 77 V C 1.876 177.980 176.094 0.016 0.000 1.046 77 V CA 2.187 64.491 62.300 0.007 0.000 1.007 77 V CB -0.630 31.205 31.823 0.019 0.000 0.638 77 V HN 0.400 nan 8.190 nan 0.000 0.445 78 N N -0.209 118.509 118.700 0.031 0.000 2.272 78 N HA -0.208 4.556 4.740 0.040 0.000 0.185 78 N C 1.899 177.419 175.510 0.017 0.000 1.014 78 N CA 1.489 54.556 53.050 0.028 0.000 0.870 78 N CB -0.206 38.304 38.487 0.038 0.000 0.975 78 N HN 0.649 nan 8.380 nan 0.000 0.433 79 E N 0.376 120.584 120.200 0.014 0.000 2.152 79 E HA -0.022 4.352 4.350 0.040 0.000 0.192 79 E C 1.906 178.507 176.600 0.002 0.000 0.983 79 E CA 0.340 56.744 56.400 0.008 0.000 0.818 79 E CB 0.147 29.851 29.700 0.007 0.000 0.758 79 E HN 0.281 nan 8.360 nan 0.000 0.467 80 L N 0.242 121.465 121.223 -0.001 0.000 2.162 80 L HA -0.060 4.304 4.340 0.040 0.000 0.205 80 L C 2.124 178.991 176.870 -0.005 0.000 1.086 80 L CA 0.500 55.336 54.840 -0.006 0.000 0.778 80 L CB 0.019 42.070 42.059 -0.013 0.000 0.928 80 L HN 0.194 nan 8.230 nan 0.000 0.446 81 L N -0.957 120.265 121.223 -0.001 0.000 2.492 81 L HA 0.063 4.427 4.340 0.040 0.000 0.223 81 L C 2.518 179.388 176.870 0.000 0.000 1.132 81 L CA 0.354 55.194 54.840 -0.000 0.000 0.850 81 L CB -0.536 41.525 42.059 0.004 0.000 0.966 81 L HN 0.134 nan 8.230 nan 0.000 0.454 82 A N -0.426 122.395 122.820 0.001 0.000 2.119 82 A HA -0.002 4.342 4.320 0.040 0.000 0.216 82 A C 1.302 178.885 177.584 -0.002 0.000 1.152 82 A CA 0.322 52.359 52.037 0.000 0.000 0.708 82 A CB -0.146 18.855 19.000 0.002 0.000 0.805 82 A HN 0.159 nan 8.150 nan 0.000 0.460 83 R N 0.925 121.423 120.500 -0.003 0.000 2.347 83 R HA 0.122 4.486 4.340 0.040 0.000 0.304 83 R C 1.374 177.671 176.300 -0.005 0.000 1.072 83 R CA 0.650 56.747 56.100 -0.004 0.000 0.980 83 R CB 0.881 31.178 30.300 -0.005 0.000 0.986 83 R HN 0.572 nan 8.270 nan 0.000 0.448 84 S N 1.465 117.162 115.700 -0.005 0.000 2.442 84 S HA -0.153 4.341 4.470 0.040 0.000 0.236 84 S C 0.973 175.569 174.600 -0.007 0.000 1.007 84 S CA 1.342 59.539 58.200 -0.006 0.000 0.965 84 S CB -0.018 63.178 63.200 -0.005 0.000 0.773 84 S HN 0.695 nan 8.310 nan 0.000 0.504 85 D N 1.010 121.405 120.400 -0.008 0.000 2.325 85 D HA 0.137 4.801 4.640 0.040 0.000 0.234 85 D C -0.075 176.219 176.300 -0.011 0.000 1.122 85 D CA -0.206 53.788 54.000 -0.009 0.000 0.850 85 D CB -0.086 40.709 40.800 -0.008 0.000 0.921 85 D HN 0.341 nan 8.370 nan 0.000 0.513 86 V N 0.966 120.873 119.914 -0.011 0.000 2.577 86 V HA 0.179 4.323 4.120 0.040 0.000 0.303 86 V C 0.190 176.276 176.094 -0.013 0.000 1.042 86 V CA -0.760 61.532 62.300 -0.014 0.000 0.872 86 V CB 2.241 34.056 31.823 -0.014 0.000 0.998 86 V HN -0.061 nan 8.190 nan 0.000 0.423 87 D N 2.931 123.322 120.400 -0.015 0.000 2.355 87 D HA 0.294 4.958 4.640 0.040 0.000 0.206 87 D C 0.788 177.080 176.300 -0.013 0.000 1.010 87 D CA 1.020 55.012 54.000 -0.013 0.000 0.875 87 D CB 1.785 42.577 40.800 -0.014 0.000 0.966 87 D HN 0.747 nan 8.370 nan 0.000 0.512 88 G N -0.010 108.779 108.800 -0.018 0.000 2.489 88 G HA2 0.405 4.389 3.960 0.040 0.000 0.291 88 G HA3 0.405 4.389 3.960 0.040 0.000 0.291 88 G C -1.852 173.029 174.900 -0.033 0.000 1.487 88 G CA -0.510 44.578 45.100 -0.020 0.000 0.795 88 G HN -0.053 nan 8.290 nan 0.000 0.513 89 V N 0.066 119.955 119.914 -0.041 0.000 2.604 89 V HA 0.684 4.827 4.120 0.040 0.000 0.305 89 V C -0.096 175.944 176.094 -0.091 0.000 1.043 89 V CA -0.707 61.554 62.300 -0.066 0.000 0.888 89 V CB 1.802 33.581 31.823 -0.073 0.000 0.995 89 V HN 0.683 nan 8.190 nan 0.000 0.429 90 V N 5.616 125.468 119.914 -0.103 0.000 2.547 90 V HA 0.543 4.687 4.120 0.040 0.000 0.299 90 V C -0.272 175.709 176.094 -0.188 0.000 1.040 90 V CA -0.484 61.738 62.300 -0.129 0.000 0.913 90 V CB 1.898 33.667 31.823 -0.089 0.000 0.992 90 V HN 0.647 nan 8.190 nan 0.000 0.449 91 I N 2.755 123.149 120.570 -0.293 0.000 2.410 91 I HA 0.264 4.458 4.170 0.040 0.000 0.286 91 I C 0.098 176.085 176.117 -0.216 0.000 1.009 91 I CA -0.196 60.872 61.300 -0.386 0.000 1.111 91 I CB 1.999 39.451 38.000 -0.913 0.000 1.262 91 I HN 0.505 nan 8.210 nan 0.000 0.443 92 T N 4.822 119.322 114.554 -0.091 0.000 2.794 92 T HA 0.273 4.647 4.350 0.040 0.000 0.296 92 T C -0.700 174.055 174.700 0.091 0.000 0.949 92 T CA 0.328 62.429 62.100 0.001 0.000 1.101 92 T CB 0.033 68.894 68.868 -0.012 0.000 0.905 92 T HN 0.478 nan 8.240 nan 0.000 0.516 93 H N 0.777 119.873 119.070 0.043 0.000 3.016 93 H HA 0.569 5.150 4.556 0.040 0.000 0.362 93 H C 0.220 175.605 175.328 0.095 0.000 1.233 93 H CA -0.491 55.620 56.048 0.105 0.000 1.124 93 H CB 1.324 31.246 29.762 0.266 0.000 1.850 93 H HN 0.787 nan 8.280 nan 0.000 0.549 94 G N -0.260 108.496 108.800 -0.074 0.000 2.537 94 G HA2 0.277 4.261 3.960 0.040 0.000 0.273 94 G HA3 0.277 4.261 3.960 0.040 0.000 0.273 94 G C 0.933 176.003 174.900 0.285 0.000 1.189 94 G CA 0.113 45.255 45.100 0.070 0.000 0.881 94 G HN 0.761 nan 8.290 nan 0.000 0.535 95 T N -1.844 112.860 114.554 0.250 0.000 2.937 95 T HA -0.064 4.310 4.350 0.040 0.000 0.260 95 T C 1.492 176.379 174.700 0.312 0.000 1.051 95 T CA 1.420 63.748 62.100 0.380 0.000 1.141 95 T CB -0.163 68.942 68.868 0.395 0.000 0.879 95 T HN 0.314 nan 8.240 nan 0.000 0.459 96 D N 1.420 121.929 120.400 0.182 0.000 2.239 96 D HA -0.063 4.600 4.640 0.040 0.000 0.202 96 D C 1.572 177.954 176.300 0.137 0.000 0.993 96 D CA 1.357 55.429 54.000 0.120 0.000 0.874 96 D CB -0.363 40.478 40.800 0.069 0.000 0.922 96 D HN 0.436 nan 8.370 nan 0.000 0.464 97 T N -0.294 114.376 114.554 0.193 0.000 3.111 97 T HA 0.196 4.570 4.350 0.040 0.000 0.284 97 T C 1.518 176.315 174.700 0.162 0.000 0.983 97 T CA -0.372 61.837 62.100 0.182 0.000 0.900 97 T CB 0.423 69.405 68.868 0.190 0.000 1.132 97 T HN 0.051 nan 8.240 nan 0.000 0.531 98 L N 1.031 122.369 121.223 0.193 0.000 2.261 98 L HA -0.146 4.218 4.340 0.040 0.000 0.216 98 L C 1.408 178.222 176.870 -0.093 0.000 1.114 98 L CA 1.683 56.512 54.840 -0.018 0.000 0.777 98 L CB -0.207 41.898 42.059 0.077 0.000 0.910 98 L HN 0.329 nan 8.230 nan 0.000 0.440 99 D N -0.614 119.826 120.400 0.066 0.000 2.097 99 D HA -0.206 4.458 4.640 0.040 0.000 0.197 99 D C 2.094 178.385 176.300 -0.014 0.000 0.984 99 D CA 1.401 55.431 54.000 0.049 0.000 0.826 99 D CB 0.037 40.891 40.800 0.090 0.000 0.973 99 D HN 0.470 nan 8.370 nan 0.000 0.460 100 E N 0.859 121.059 120.200 -0.000 0.000 2.033 100 E HA -0.053 4.321 4.350 0.040 0.000 0.189 100 E C 2.095 178.680 176.600 -0.026 0.000 0.979 100 E CA 0.738 57.160 56.400 0.036 0.000 0.802 100 E CB -0.605 29.138 29.700 0.071 0.000 0.763 100 E HN 0.086 nan 8.360 nan 0.000 0.449 101 S N 2.388 117.981 115.700 -0.178 0.000 2.365 101 S HA -0.096 4.398 4.470 0.040 0.000 0.225 101 S C -0.726 173.597 174.600 -0.462 0.000 1.039 101 S CA 1.838 59.868 58.200 -0.283 0.000 1.033 101 S CB -1.187 61.760 63.200 -0.422 0.000 0.887 101 S HN 0.219 nan 8.310 nan 0.000 0.447 102 P HA -0.041 nan 4.420 nan 0.000 0.219 102 P C 1.094 178.300 177.300 -0.157 0.000 1.150 102 P CA 0.719 63.327 63.100 -0.820 0.000 0.814 102 P CB -0.043 31.088 31.700 -0.949 0.000 0.787 103 Y N -0.554 119.622 120.300 -0.207 0.000 2.242 103 Y HA -0.133 4.440 4.550 0.039 0.000 0.291 103 Y C 2.110 177.982 175.900 -0.045 0.000 1.137 103 Y CA 0.735 58.768 58.100 -0.111 0.000 1.181 103 Y CB -1.136 37.258 38.460 -0.110 0.000 0.989 103 Y HN -0.159 nan 8.280 nan 0.000 0.527 104 F N 0.178 120.000 119.950 -0.212 0.000 2.015 104 F HA -0.344 4.206 4.527 0.039 0.000 0.297 104 F C 2.117 177.799 175.800 -0.197 0.000 1.141 104 F CA 2.251 60.110 58.000 -0.234 0.000 1.192 104 F CB -0.599 38.334 39.000 -0.111 0.000 0.957 104 F HN -0.039 nan 8.300 nan 0.000 0.491 105 L N 0.247 121.676 121.223 0.344 0.000 2.127 105 L HA -0.265 4.099 4.340 0.040 0.000 0.211 105 L C 2.119 179.037 176.870 0.079 0.000 1.089 105 L CA 1.686 56.691 54.840 0.274 0.000 0.757 105 L CB -1.167 41.097 42.059 0.342 0.000 0.899 105 L HN 0.329 nan 8.230 nan 0.000 0.434 106 N N 0.696 119.401 118.700 0.010 0.000 2.192 106 N HA -0.195 4.569 4.740 0.040 0.000 0.188 106 N C 1.632 177.120 175.510 -0.036 0.000 1.013 106 N CA 1.311 54.358 53.050 -0.005 0.000 0.863 106 N CB -0.066 38.426 38.487 0.008 0.000 0.990 106 N HN 0.300 nan 8.380 nan 0.000 0.430 107 L N -1.903 119.197 121.223 -0.204 0.000 2.529 107 L HA 0.165 4.528 4.340 0.040 0.000 0.223 107 L C 1.447 178.275 176.870 -0.070 0.000 1.113 107 L CA 0.511 55.265 54.840 -0.143 0.000 0.861 107 L CB 0.199 41.971 42.059 -0.479 0.000 1.012 107 L HN 0.094 nan 8.230 nan 0.000 0.461 108 T N -1.663 112.830 114.554 -0.102 0.000 3.056 108 T HA 0.143 4.517 4.350 0.040 0.000 0.243 108 T C 0.746 175.462 174.700 0.028 0.000 0.995 108 T CA -0.101 61.958 62.100 -0.069 0.000 1.091 108 T CB 0.459 69.248 68.868 -0.131 0.000 0.990 108 T HN -0.186 nan 8.240 nan 0.000 0.464 109 V N 3.683 123.635 119.914 0.063 0.000 2.557 109 V HA 0.028 4.172 4.120 0.040 0.000 0.301 109 V C 0.907 177.030 176.094 0.049 0.000 1.026 109 V CA 0.567 62.909 62.300 0.069 0.000 1.137 109 V CB 0.448 32.322 31.823 0.085 0.000 0.917 109 V HN 0.231 nan 8.190 nan 0.000 0.484 110 K N 2.921 123.342 120.400 0.036 0.000 2.493 110 K HA 0.285 4.628 4.320 0.040 0.000 0.207 110 K C 0.229 176.838 176.600 0.016 0.000 1.033 110 K CA 0.168 56.467 56.287 0.020 0.000 1.161 110 K CB 0.750 33.257 32.500 0.012 0.000 0.873 110 K HN 0.657 nan 8.250 nan 0.000 0.491 111 S N -0.418 115.297 115.700 0.026 0.000 2.564 111 S HA 0.278 4.772 4.470 0.040 0.000 0.274 111 S C 0.004 174.623 174.600 0.031 0.000 1.124 111 S CA -0.545 57.667 58.200 0.020 0.000 0.869 111 S CB 1.522 64.731 63.200 0.015 0.000 1.105 111 S HN -0.019 nan 8.310 nan 0.000 0.472 112 D N 1.718 122.131 120.400 0.021 0.000 2.264 112 D HA 0.068 4.732 4.640 0.040 0.000 0.208 112 D C 0.160 176.473 176.300 0.022 0.000 0.966 112 D CA 0.984 55.000 54.000 0.026 0.000 0.864 112 D CB 0.085 40.891 40.800 0.010 0.000 0.933 112 D HN 0.484 nan 8.370 nan 0.000 0.499 113 K N 1.846 122.255 120.400 0.015 0.000 2.401 113 K HA 0.125 4.469 4.320 0.040 0.000 0.278 113 K C -2.292 174.317 176.600 0.015 0.000 1.018 113 K CA -1.271 55.022 56.287 0.009 0.000 0.981 113 K CB 0.472 32.974 32.500 0.004 0.000 0.933 113 K HN 0.039 nan 8.250 nan 0.000 0.477 114 P HA 0.016 nan 4.420 nan 0.000 0.271 114 P C -0.758 176.549 177.300 0.013 0.000 1.216 114 P CA -0.197 62.915 63.100 0.019 0.000 0.776 114 P CB 0.698 32.411 31.700 0.023 0.000 0.881 115 V N 3.805 123.735 119.914 0.027 0.000 2.407 115 V HA 0.232 4.376 4.120 0.040 0.000 0.291 115 V C 0.074 176.190 176.094 0.036 0.000 1.018 115 V CA -0.653 61.652 62.300 0.009 0.000 0.842 115 V CB 1.961 33.807 31.823 0.039 0.000 0.996 115 V HN 0.246 nan 8.190 nan 0.000 0.426 116 V N 5.189 125.087 119.914 -0.027 0.000 2.326 116 V HA 0.466 4.610 4.120 0.040 0.000 0.281 116 V C -0.294 175.774 176.094 -0.044 0.000 1.015 116 V CA -0.556 61.754 62.300 0.017 0.000 0.823 116 V CB 1.074 32.899 31.823 0.004 0.000 1.009 116 V HN 0.622 nan 8.190 nan 0.000 0.436 117 F N 3.523 123.443 119.950 -0.050 0.000 2.471 117 F HA 0.475 5.026 4.527 0.038 0.000 0.353 117 F C 0.402 176.161 175.800 -0.068 0.000 1.113 117 F CA 0.357 58.314 58.000 -0.070 0.000 1.262 117 F CB 1.322 40.244 39.000 -0.130 0.000 1.146 117 F HN 0.313 nan 8.300 nan 0.000 0.578 118 V N 2.721 122.687 119.914 0.086 0.000 2.841 118 V HA 0.925 5.069 4.120 0.040 0.000 0.310 118 V C -0.932 175.215 176.094 0.089 0.000 1.090 118 V CA -0.275 62.057 62.300 0.052 0.000 0.930 118 V CB 1.665 33.497 31.823 0.015 0.000 1.014 118 V HN 1.013 nan 8.190 nan 0.000 0.425 119 A N 4.234 127.093 122.820 0.065 0.000 2.583 119 A HA 1.110 5.454 4.320 0.040 0.000 0.299 119 A C -0.750 176.890 177.584 0.093 0.000 1.258 119 A CA -0.236 51.861 52.037 0.100 0.000 0.682 119 A CB 1.588 20.668 19.000 0.133 0.000 1.332 119 A HN 2.346 nan 8.150 nan 0.000 0.485 120 A N -1.293 121.597 122.820 0.116 0.000 2.594 120 A HA 0.585 4.929 4.320 0.040 0.000 0.296 120 A C -0.223 177.430 177.584 0.115 0.000 1.061 120 A CA -0.366 51.733 52.037 0.104 0.000 0.689 120 A CB 0.799 19.840 19.000 0.069 0.000 1.280 120 A HN 0.663 nan 8.150 nan 0.000 0.406 121 M N 0.316 119.980 119.600 0.106 0.000 2.510 121 M HA 0.148 4.652 4.480 0.040 0.000 0.256 121 M C 0.596 176.928 176.300 0.053 0.000 1.132 121 M CA 1.089 56.440 55.300 0.085 0.000 1.105 121 M CB -0.584 32.061 32.600 0.075 0.000 1.375 121 M HN 0.675 nan 8.290 nan 0.000 0.477 122 R N 0.970 121.498 120.500 0.047 0.000 2.562 122 R HA 0.394 4.758 4.340 0.040 0.000 0.298 122 R C -2.358 173.959 176.300 0.029 0.000 0.961 122 R CA -1.801 54.318 56.100 0.031 0.000 0.881 122 R CB 1.047 31.362 30.300 0.025 0.000 1.159 122 R HN -0.058 nan 8.270 nan 0.000 0.450 123 P HA -0.114 nan 4.420 nan 0.000 0.266 123 P C 0.211 177.521 177.300 0.016 0.000 1.193 123 P CA 0.314 63.425 63.100 0.017 0.000 0.770 123 P CB 0.673 32.380 31.700 0.011 0.000 0.836 124 A N 3.239 126.068 122.820 0.015 0.000 1.997 124 A HA -0.190 4.154 4.320 0.040 0.000 0.221 124 A C 1.849 179.438 177.584 0.009 0.000 1.172 124 A CA 2.355 54.399 52.037 0.013 0.000 0.645 124 A CB -1.680 17.327 19.000 0.011 0.000 0.813 124 A HN 0.626 nan 8.150 nan 0.000 0.454 125 T N -0.101 114.458 114.554 0.008 0.000 3.067 125 T HA 0.407 4.781 4.350 0.040 0.000 0.261 125 T C 1.064 175.767 174.700 0.005 0.000 1.110 125 T CA 0.371 62.474 62.100 0.005 0.000 1.113 125 T CB -0.383 68.487 68.868 0.004 0.000 0.917 125 T HN 0.647 nan 8.240 nan 0.000 0.499 126 A N 1.397 124.221 122.820 0.007 0.000 2.507 126 A HA 0.400 4.744 4.320 0.040 0.000 0.235 126 A C 0.337 177.924 177.584 0.005 0.000 1.070 126 A CA -0.350 51.691 52.037 0.006 0.000 0.768 126 A CB -0.341 18.665 19.000 0.009 0.000 1.011 126 A HN 0.478 nan 8.150 nan 0.000 0.502 127 I N 1.329 121.901 120.570 0.003 0.000 2.683 127 I HA -0.009 4.185 4.170 0.040 0.000 0.286 127 I C 0.782 176.901 176.117 0.003 0.000 1.175 127 I CA 1.042 62.343 61.300 0.002 0.000 1.429 127 I CB 0.340 38.340 38.000 0.000 0.000 1.371 127 I HN 0.837 nan 8.210 nan 0.000 0.569 128 S N 4.110 119.810 115.700 0.001 0.000 3.628 128 S HA -0.189 4.305 4.470 0.040 0.000 0.373 128 S C 0.217 174.821 174.600 0.006 0.000 0.968 128 S CA 0.310 58.511 58.200 0.001 0.000 1.215 128 S CB -1.257 61.943 63.200 0.000 0.000 0.912 128 S HN 0.869 nan 8.310 nan 0.000 0.495 129 A N 1.371 124.196 122.820 0.008 0.000 2.488 129 A HA 0.414 4.758 4.320 0.040 0.000 0.249 129 A C 1.278 178.872 177.584 0.018 0.000 1.083 129 A CA 0.107 52.152 52.037 0.014 0.000 0.768 129 A CB 0.292 19.301 19.000 0.014 0.000 1.017 129 A HN 0.563 nan 8.150 nan 0.000 0.496 130 D N 2.910 123.326 120.400 0.027 0.000 2.323 130 D HA -0.040 4.624 4.640 0.040 0.000 0.209 130 D C 1.539 177.862 176.300 0.039 0.000 0.973 130 D CA 1.011 55.031 54.000 0.033 0.000 0.874 130 D CB -0.784 40.042 40.800 0.044 0.000 0.930 130 D HN 0.563 nan 8.370 nan 0.000 0.521 131 G N 2.363 111.186 108.800 0.039 0.000 2.631 131 G HA2 -0.266 3.718 3.960 0.040 0.000 0.219 131 G HA3 -0.266 3.718 3.960 0.040 0.000 0.219 131 G C -0.586 174.340 174.900 0.043 0.000 1.214 131 G CA 1.231 46.355 45.100 0.041 0.000 0.785 131 G HN 0.340 nan 8.290 nan 0.000 0.596 132 P HA -0.134 nan 4.420 nan 0.000 0.214 132 P C 2.052 179.397 177.300 0.074 0.000 1.163 132 P CA 1.542 64.671 63.100 0.048 0.000 0.889 132 P CB -0.151 31.566 31.700 0.028 0.000 0.790 133 M N -0.350 119.281 119.600 0.050 0.000 2.065 133 M HA -0.169 4.334 4.480 0.040 0.000 0.259 133 M C 1.571 177.934 176.300 0.105 0.000 1.069 133 M CA 1.833 57.171 55.300 0.064 0.000 1.110 133 M CB -1.463 31.146 32.600 0.015 0.000 1.328 133 M HN -0.215 nan 8.290 nan 0.000 0.405 134 N N 0.370 119.111 118.700 0.069 0.000 2.037 134 N HA -0.209 4.555 4.740 0.040 0.000 0.196 134 N C 1.637 177.184 175.510 0.062 0.000 1.034 134 N CA 1.858 54.943 53.050 0.058 0.000 0.861 134 N CB -0.959 37.558 38.487 0.049 0.000 1.039 134 N HN 0.386 nan 8.380 nan 0.000 0.427 135 L N 0.065 121.328 121.223 0.067 0.000 2.046 135 L HA -0.123 4.241 4.340 0.040 0.000 0.208 135 L C 2.119 179.022 176.870 0.054 0.000 1.077 135 L CA 1.479 56.348 54.840 0.048 0.000 0.747 135 L CB -1.052 41.034 42.059 0.045 0.000 0.896 135 L HN 0.231 nan 8.230 nan 0.000 0.432 136 Y N -0.027 120.269 120.300 -0.007 0.000 2.181 136 Y HA -0.124 4.449 4.550 0.038 0.000 0.288 136 Y C 2.251 178.145 175.900 -0.010 0.000 1.146 136 Y CA 1.934 60.029 58.100 -0.008 0.000 1.164 136 Y CB -0.641 37.815 38.460 -0.007 0.000 0.982 136 Y HN 0.212 nan 8.280 nan 0.000 0.515 137 G N -0.203 108.683 108.800 0.145 0.000 2.421 137 G HA2 -0.268 3.716 3.960 0.040 0.000 0.216 137 G HA3 -0.268 3.716 3.960 0.040 0.000 0.216 137 G C 1.826 176.701 174.900 -0.042 0.000 1.171 137 G CA 0.976 46.104 45.100 0.047 0.000 0.775 137 G HN 0.605 nan 8.290 nan 0.000 0.543 138 A N 0.228 123.032 122.820 -0.026 0.000 1.873 138 A HA -0.033 4.311 4.320 0.040 0.000 0.218 138 A C 2.633 180.178 177.584 -0.066 0.000 1.193 138 A CA 2.165 54.181 52.037 -0.035 0.000 0.629 138 A CB -0.891 18.095 19.000 -0.024 0.000 0.826 138 A HN 0.290 nan 8.150 nan 0.000 0.447 139 V N 0.142 119.993 119.914 -0.105 0.000 2.295 139 V HA -0.289 3.855 4.120 0.040 0.000 0.246 139 V C 2.551 178.551 176.094 -0.156 0.000 1.049 139 V CA 2.453 64.675 62.300 -0.131 0.000 1.024 139 V CB -0.694 31.033 31.823 -0.161 0.000 0.648 139 V HN 0.685 nan 8.190 nan 0.000 0.447 140 K N -0.216 120.044 120.400 -0.234 0.000 2.044 140 K HA -0.200 4.144 4.320 0.040 0.000 0.210 140 K C 2.042 178.586 176.600 -0.093 0.000 1.049 140 K CA 1.919 58.080 56.287 -0.210 0.000 0.927 140 K CB -0.237 32.115 32.500 -0.247 0.000 0.713 140 K HN 0.334 nan 8.250 nan 0.000 0.443 141 V N 0.919 120.797 119.914 -0.061 0.000 2.270 141 V HA -0.224 3.920 4.120 0.040 0.000 0.245 141 V C 2.361 178.467 176.094 0.019 0.000 1.043 141 V CA 2.006 64.308 62.300 0.003 0.000 1.014 141 V CB -0.691 31.141 31.823 0.016 0.000 0.645 141 V HN 0.503 nan 8.190 nan 0.000 0.447 142 A N -0.275 122.538 122.820 -0.012 0.000 2.019 142 A HA -0.040 4.304 4.320 0.040 0.000 0.219 142 A C 2.203 179.776 177.584 -0.019 0.000 1.164 142 A CA 1.909 53.938 52.037 -0.013 0.000 0.644 142 A CB -0.508 18.471 19.000 -0.035 0.000 0.805 142 A HN 0.599 nan 8.150 nan 0.000 0.449 143 A N -1.206 121.592 122.820 -0.035 0.000 2.195 143 A HA 0.139 4.483 4.320 0.040 0.000 0.210 143 A C 0.765 178.336 177.584 -0.020 0.000 1.165 143 A CA 0.294 52.308 52.037 -0.039 0.000 0.806 143 A CB -0.055 18.904 19.000 -0.068 0.000 0.847 143 A HN 0.378 nan 8.150 nan 0.000 0.482 144 D N 0.269 120.669 120.400 -0.000 0.000 2.295 144 D HA 0.187 4.851 4.640 0.040 0.000 0.248 144 D C 0.639 176.955 176.300 0.027 0.000 1.154 144 D CA -0.046 53.968 54.000 0.023 0.000 0.857 144 D CB 0.947 41.786 40.800 0.065 0.000 1.117 144 D HN 0.164 nan 8.370 nan 0.000 0.468 145 K N 2.667 123.075 120.400 0.013 0.000 2.147 145 K HA -0.155 4.189 4.320 0.040 0.000 0.205 145 K C 1.328 177.926 176.600 -0.004 0.000 1.049 145 K CA 0.753 57.042 56.287 0.003 0.000 0.936 145 K CB 0.123 32.621 32.500 -0.003 0.000 0.722 145 K HN 0.329 nan 8.250 nan 0.000 0.446 146 N N 0.459 119.165 118.700 0.010 0.000 2.272 146 N HA -0.096 4.668 4.740 0.040 0.000 0.185 146 N C 1.321 176.762 175.510 -0.114 0.000 1.014 146 N CA 1.007 54.041 53.050 -0.026 0.000 0.870 146 N CB 0.000 38.511 38.487 0.040 0.000 0.975 146 N HN -0.010 nan 8.380 nan 0.000 0.433 147 S N 0.020 115.715 115.700 -0.007 0.000 2.474 147 S HA 0.010 4.504 4.470 0.040 0.000 0.235 147 S C 0.592 175.152 174.600 -0.067 0.000 0.997 147 S CA 0.420 58.612 58.200 -0.012 0.000 0.949 147 S CB -0.021 63.262 63.200 0.138 0.000 0.766 147 S HN 0.310 nan 8.310 nan 0.000 0.517 148 R N 0.496 120.965 120.500 -0.050 0.000 2.698 148 R HA 0.258 4.622 4.340 0.040 0.000 0.266 148 R C 1.336 177.609 176.300 -0.045 0.000 1.026 148 R CA 0.783 56.863 56.100 -0.033 0.000 1.102 148 R CB -0.109 30.178 30.300 -0.022 0.000 0.978 148 R HN 0.320 nan 8.270 nan 0.000 0.436 149 G N 1.768 110.570 108.800 0.004 0.000 2.198 149 G HA2 -0.328 3.656 3.960 0.040 0.000 0.260 149 G HA3 -0.328 3.656 3.960 0.040 0.000 0.260 149 G C 0.592 175.532 174.900 0.067 0.000 1.025 149 G CA 0.449 45.585 45.100 0.059 0.000 0.769 149 G HN 0.678 nan 8.290 nan 0.000 0.507 150 R N -0.304 120.167 120.500 -0.048 0.000 2.404 150 R HA 0.453 4.817 4.340 0.040 0.000 0.237 150 R C 1.396 177.453 176.300 -0.405 0.000 0.907 150 R CA 0.546 56.546 56.100 -0.168 0.000 1.063 150 R CB 0.666 30.867 30.300 -0.165 0.000 1.134 150 R HN 1.495 nan 8.270 nan 0.000 0.529 151 G N 0.813 109.333 108.800 -0.467 0.000 2.712 151 G HA2 -0.226 3.758 3.960 0.040 0.000 0.683 151 G HA3 -0.226 3.758 3.960 0.040 0.000 0.683 151 G C -0.474 174.348 174.900 -0.130 0.000 1.320 151 G CA -0.848 43.956 45.100 -0.493 0.000 0.847 151 G HN -0.019 nan 8.290 nan 0.000 0.553 152 V N 0.864 120.755 119.914 -0.037 0.000 2.655 152 V HA 0.435 4.579 4.120 0.040 0.000 0.300 152 V C 1.142 177.268 176.094 0.053 0.000 1.044 152 V CA 0.268 62.603 62.300 0.059 0.000 1.095 152 V CB 0.714 32.612 31.823 0.126 0.000 0.952 152 V HN 0.659 nan 8.190 nan 0.000 0.485 153 L N 4.965 126.250 121.223 0.103 0.000 2.330 153 L HA 0.754 5.118 4.340 0.040 0.000 0.271 153 L C -0.662 176.280 176.870 0.119 0.000 1.013 153 L CA -0.867 54.031 54.840 0.097 0.000 0.816 153 L CB 1.952 44.074 42.059 0.104 0.000 1.287 153 L HN 0.296 nan 8.230 nan 0.000 0.435 154 V N 2.425 122.379 119.914 0.067 0.000 2.482 154 V HA 0.354 4.498 4.120 0.040 0.000 0.295 154 V C -0.494 175.592 176.094 -0.014 0.000 1.026 154 V CA -0.519 61.788 62.300 0.011 0.000 0.856 154 V CB 2.164 33.924 31.823 -0.104 0.000 1.001 154 V HN 0.438 nan 8.190 nan 0.000 0.424 155 V N 7.115 127.018 119.914 -0.018 0.000 2.350 155 V HA 0.642 4.786 4.120 0.040 0.000 0.285 155 V C -0.568 175.505 176.094 -0.035 0.000 1.014 155 V CA -0.345 61.942 62.300 -0.022 0.000 0.831 155 V CB 1.325 33.145 31.823 -0.005 0.000 1.000 155 V HN 0.652 nan 8.190 nan 0.000 0.433 156 L N 3.478 124.680 121.223 -0.034 0.000 2.472 156 L HA 0.583 4.947 4.340 0.040 0.000 0.260 156 L C 0.260 177.134 176.870 0.007 0.000 0.963 156 L CA -0.511 54.338 54.840 0.015 0.000 0.829 156 L CB 1.859 43.965 42.059 0.079 0.000 1.348 156 L HN 0.559 nan 8.230 nan 0.000 0.408 157 N N 1.915 120.625 118.700 0.017 0.000 2.735 157 N HA -0.213 4.550 4.740 0.040 0.000 0.248 157 N C -0.418 175.054 175.510 -0.064 0.000 1.083 157 N CA 1.130 54.176 53.050 -0.006 0.000 0.703 157 N CB -0.861 37.637 38.487 0.018 0.000 1.005 157 N HN 0.834 nan 8.380 nan 0.000 0.550 158 D N -2.654 117.713 120.400 -0.055 0.000 3.012 158 D HA -0.229 4.434 4.640 0.040 0.000 0.222 158 D C -0.627 175.578 176.300 -0.158 0.000 1.167 158 D CA 1.030 54.985 54.000 -0.075 0.000 0.854 158 D CB -0.642 40.123 40.800 -0.059 0.000 1.107 158 D HN 0.507 nan 8.370 nan 0.000 0.421 159 R N 0.272 120.636 120.500 -0.227 0.000 2.562 159 R HA 0.638 5.002 4.340 0.040 0.000 0.298 159 R C 0.393 176.587 176.300 -0.176 0.000 0.961 159 R CA -0.736 55.125 56.100 -0.399 0.000 0.881 159 R CB 1.058 30.745 30.300 -1.021 0.000 1.159 159 R HN 0.073 nan 8.270 nan 0.000 0.450 160 I N 1.559 122.081 120.570 -0.079 0.000 2.307 160 I HA 0.359 4.553 4.170 0.040 0.000 0.289 160 I C 0.921 177.148 176.117 0.183 0.000 1.021 160 I CA -0.474 60.851 61.300 0.041 0.000 1.224 160 I CB 1.710 39.727 38.000 0.027 0.000 1.376 160 I HN 0.544 nan 8.210 nan 0.000 0.470 161 G N 3.327 112.247 108.800 0.200 0.000 2.434 161 G HA2 0.421 4.405 3.960 0.040 0.000 0.330 161 G HA3 0.421 4.405 3.960 0.040 0.000 0.330 161 G C -0.555 174.436 174.900 0.151 0.000 1.155 161 G CA -0.462 44.797 45.100 0.265 0.000 0.917 161 G HN 0.505 nan 8.290 nan 0.000 0.493 162 S N -0.107 115.678 115.700 0.142 0.000 2.548 162 S HA 0.387 4.881 4.470 0.040 0.000 0.277 162 S C 1.667 176.246 174.600 -0.036 0.000 1.315 162 S CA 0.194 58.403 58.200 0.015 0.000 1.050 162 S CB 1.007 64.157 63.200 -0.083 0.000 0.918 162 S HN 1.149 nan 8.310 nan 0.000 0.497 163 A N 4.236 127.020 122.820 -0.059 0.000 2.178 163 A HA -0.042 4.302 4.320 0.040 0.000 0.218 163 A C 2.004 179.546 177.584 -0.069 0.000 1.157 163 A CA 1.549 53.556 52.037 -0.052 0.000 0.689 163 A CB -0.454 18.539 19.000 -0.012 0.000 0.787 163 A HN 0.845 nan 8.150 nan 0.000 0.465 164 R N -1.787 118.569 120.500 -0.239 0.000 2.254 164 R HA 0.272 4.636 4.340 0.040 0.000 0.195 164 R C 0.824 176.809 176.300 -0.525 0.000 0.957 164 R CA 1.118 56.910 56.100 -0.513 0.000 1.024 164 R CB -0.373 29.572 30.300 -0.592 0.000 0.952 164 R HN 0.512 nan 8.270 nan 0.000 0.484 165 F N -1.691 118.206 119.950 -0.088 0.000 2.640 165 F HA 0.340 4.889 4.527 0.036 0.000 0.285 165 F C 0.509 176.283 175.800 -0.043 0.000 1.031 165 F CA -1.079 56.875 58.000 -0.076 0.000 1.240 165 F CB 0.245 39.211 39.000 -0.057 0.000 1.011 165 F HN -0.149 nan 8.300 nan 0.000 0.656 166 I N 1.156 121.830 120.570 0.174 0.000 2.813 166 I HA 0.184 4.378 4.170 0.040 0.000 0.287 166 I C 0.283 176.512 176.117 0.188 0.000 1.196 166 I CA 0.530 61.939 61.300 0.182 0.000 1.421 166 I CB 0.826 38.929 38.000 0.172 0.000 1.365 166 I HN 0.045 nan 8.210 nan 0.000 0.591 167 S N 5.941 121.820 115.700 0.297 0.000 2.565 167 S HA 0.336 4.830 4.470 0.040 0.000 0.274 167 S C -0.964 173.746 174.600 0.183 0.000 1.144 167 S CA -1.036 57.320 58.200 0.259 0.000 0.849 167 S CB 0.794 64.056 63.200 0.103 0.000 1.103 167 S HN 0.607 nan 8.310 nan 0.000 0.455 168 K N 2.517 122.901 120.400 -0.028 0.000 2.294 168 K HA 0.188 4.532 4.320 0.040 0.000 0.288 168 K C 1.413 177.863 176.600 -0.251 0.000 1.072 168 K CA 0.539 56.505 56.287 -0.536 0.000 0.960 168 K CB 0.028 32.261 32.500 -0.445 0.000 1.043 168 K HN 0.741 nan 8.250 nan 0.000 0.455 169 T N 0.325 114.745 114.554 -0.224 0.000 3.054 169 T HA -0.004 4.370 4.350 0.040 0.000 0.259 169 T C 0.678 175.313 174.700 -0.110 0.000 1.092 169 T CA 0.078 62.109 62.100 -0.115 0.000 1.121 169 T CB 0.112 68.939 68.868 -0.069 0.000 0.912 169 T HN 0.333 nan 8.240 nan 0.000 0.489 170 N N 0.230 118.840 118.700 -0.150 0.000 2.321 170 N HA 0.539 5.302 4.740 0.040 0.000 0.299 170 N C 1.169 176.606 175.510 -0.123 0.000 1.048 170 N CA 0.187 53.171 53.050 -0.110 0.000 0.836 170 N CB 2.058 40.494 38.487 -0.085 0.000 1.269 170 N HN 0.137 nan 8.380 nan 0.000 0.486 171 A N 2.536 125.306 122.820 -0.083 0.000 1.948 171 A HA -0.168 4.175 4.320 0.040 0.000 0.220 171 A C 1.265 178.810 177.584 -0.065 0.000 1.177 171 A CA 2.608 54.603 52.037 -0.070 0.000 0.636 171 A CB -0.290 18.680 19.000 -0.050 0.000 0.815 171 A HN 0.834 nan 8.150 nan 0.000 0.449 172 S N -3.014 112.651 115.700 -0.059 0.000 2.976 172 S HA 0.167 4.660 4.470 0.040 0.000 0.252 172 S C 0.228 174.812 174.600 -0.028 0.000 0.940 172 S CA 0.325 58.503 58.200 -0.037 0.000 1.283 172 S CB -0.958 62.228 63.200 -0.023 0.000 1.194 172 S HN 0.777 nan 8.310 nan 0.000 0.662 173 T N 0.131 114.661 114.554 -0.040 0.000 2.922 173 T HA 0.642 5.016 4.350 0.040 0.000 0.285 173 T C 1.278 175.975 174.700 -0.005 0.000 1.005 173 T CA -0.892 61.196 62.100 -0.021 0.000 1.061 173 T CB 0.963 69.817 68.868 -0.022 0.000 1.007 173 T HN 0.111 nan 8.240 nan 0.000 0.502 174 L N 0.940 122.173 121.223 0.017 0.000 2.079 174 L HA -0.072 4.292 4.340 0.040 0.000 0.210 174 L C 2.049 178.957 176.870 0.062 0.000 1.081 174 L CA 1.609 56.475 54.840 0.043 0.000 0.752 174 L CB -0.431 41.648 42.059 0.034 0.000 0.896 174 L HN 0.834 nan 8.230 nan 0.000 0.433 175 D N -1.966 118.459 120.400 0.042 0.000 2.413 175 D HA -0.093 4.571 4.640 0.040 0.000 0.237 175 D C 1.536 177.869 176.300 0.055 0.000 1.171 175 D CA 0.275 54.313 54.000 0.063 0.000 0.839 175 D CB 0.057 40.887 40.800 0.050 0.000 0.950 175 D HN 0.043 nan 8.370 nan 0.000 0.499 176 T N -0.656 113.890 114.554 -0.012 0.000 2.962 176 T HA -0.055 4.318 4.350 0.040 0.000 0.270 176 T C 0.191 174.745 174.700 -0.244 0.000 1.088 176 T CA 0.385 62.377 62.100 -0.181 0.000 1.127 176 T CB -0.373 68.284 68.868 -0.351 0.000 0.883 176 T HN 0.095 nan 8.240 nan 0.000 0.493 177 F N 2.236 122.248 119.950 0.103 0.000 2.404 177 F HA 0.544 5.094 4.527 0.039 0.000 0.358 177 F C 0.516 176.463 175.800 0.245 0.000 1.120 177 F CA -0.516 57.568 58.000 0.140 0.000 1.144 177 F CB 0.945 40.025 39.000 0.133 0.000 1.133 177 F HN -0.176 nan 8.300 nan 0.000 0.495 178 K N 2.171 122.740 120.400 0.282 0.000 2.551 178 K HA 0.804 5.148 4.320 0.040 0.000 0.269 178 K C -1.520 175.058 176.600 -0.036 0.000 0.949 178 K CA -1.185 55.160 56.287 0.096 0.000 0.849 178 K CB 2.522 35.052 32.500 0.050 0.000 1.411 178 K HN 0.484 nan 8.250 nan 0.000 0.432 179 A N 2.800 125.484 122.820 -0.226 0.000 2.651 179 A HA 0.368 4.712 4.320 0.040 0.000 0.290 179 A C -2.162 175.286 177.584 -0.226 0.000 1.185 179 A CA -1.275 50.656 52.037 -0.177 0.000 0.746 179 A CB 0.567 19.480 19.000 -0.145 0.000 1.213 179 A HN 0.411 nan 8.150 nan 0.000 0.429 180 P HA -0.201 nan 4.420 nan 0.000 0.216 180 P C 0.799 178.010 177.300 -0.149 0.000 1.150 180 P CA 1.506 64.528 63.100 -0.130 0.000 0.843 180 P CB 0.432 32.079 31.700 -0.088 0.000 0.787 181 E N -0.720 119.373 120.200 -0.178 0.000 2.340 181 E HA -0.018 4.356 4.350 0.040 0.000 0.194 181 E C 1.361 177.795 176.600 -0.276 0.000 0.996 181 E CA 0.661 56.944 56.400 -0.196 0.000 0.869 181 E CB 0.160 29.746 29.700 -0.190 0.000 0.835 181 E HN 0.402 nan 8.360 nan 0.000 0.493 182 E N -0.385 119.602 120.200 -0.356 0.000 2.485 182 E HA 0.258 4.632 4.350 0.040 0.000 0.213 182 E C 0.789 177.228 176.600 -0.267 0.000 0.923 182 E CA 0.461 56.584 56.400 -0.462 0.000 1.054 182 E CB 1.067 30.151 29.700 -1.026 0.000 1.077 182 E HN 0.195 nan 8.360 nan 0.000 0.509 183 G N 0.429 109.058 108.800 -0.286 0.000 2.598 183 G HA2 -0.296 3.688 3.960 0.040 0.000 0.244 183 G HA3 -0.296 3.688 3.960 0.040 0.000 0.244 183 G C -0.853 173.829 174.900 -0.364 0.000 1.302 183 G CA -0.276 44.627 45.100 -0.327 0.000 0.903 183 G HN 0.158 nan 8.290 nan 0.000 0.575 184 Y N -0.253 120.088 120.300 0.068 0.000 2.377 184 Y HA 0.586 5.157 4.550 0.035 0.000 0.339 184 Y C 1.708 177.676 175.900 0.114 0.000 1.011 184 Y CA -0.946 57.210 58.100 0.092 0.000 1.093 184 Y CB 1.617 40.117 38.460 0.067 0.000 1.201 184 Y HN 0.434 nan 8.280 nan 0.000 0.455 185 L N 1.726 123.131 121.223 0.305 0.000 2.012 185 L HA -0.091 4.272 4.340 0.040 0.000 0.210 185 L C 1.209 178.267 176.870 0.313 0.000 1.073 185 L CA 1.723 56.734 54.840 0.286 0.000 0.748 185 L CB -0.418 41.812 42.059 0.285 0.000 0.891 185 L HN 0.868 nan 8.230 nan 0.000 0.431 186 G N -2.074 106.849 108.800 0.206 0.000 2.782 186 G HA2 0.568 4.552 3.960 0.040 0.000 0.304 186 G HA3 0.568 4.552 3.960 0.040 0.000 0.304 186 G C -1.868 173.013 174.900 -0.031 0.000 1.315 186 G CA -0.305 44.804 45.100 0.016 0.000 0.791 186 G HN -0.233 nan 8.290 nan 0.000 0.519 187 V N 0.010 119.872 119.914 -0.086 0.000 2.969 187 V HA 0.419 4.563 4.120 0.040 0.000 0.304 187 V C -1.042 175.047 176.094 -0.007 0.000 1.192 187 V CA -0.512 61.747 62.300 -0.067 0.000 0.962 187 V CB 2.067 33.857 31.823 -0.056 0.000 1.045 187 V HN 0.647 nan 8.190 nan 0.000 0.428 188 I N 5.795 126.353 120.570 -0.020 0.000 2.347 188 I HA 0.500 4.694 4.170 0.040 0.000 0.283 188 I C -0.848 175.308 176.117 0.064 0.000 1.058 188 I CA -0.221 61.103 61.300 0.040 0.000 1.202 188 I CB 0.747 38.756 38.000 0.014 0.000 1.386 188 I HN 0.235 nan 8.210 nan 0.000 0.475 189 I N 4.478 125.137 120.570 0.148 0.000 2.498 189 I HA 0.343 4.537 4.170 0.040 0.000 0.290 189 I C 1.033 177.243 176.117 0.155 0.000 1.032 189 I CA -0.444 60.907 61.300 0.086 0.000 1.073 189 I CB 1.516 39.479 38.000 -0.061 0.000 1.251 189 I HN 0.813 nan 8.210 nan 0.000 0.426 190 G N 4.833 113.680 108.800 0.079 0.000 2.305 190 G HA2 -0.315 3.669 3.960 0.040 0.000 0.287 190 G HA3 -0.315 3.669 3.960 0.040 0.000 0.287 190 G C 0.497 175.450 174.900 0.089 0.000 1.036 190 G CA 1.040 46.184 45.100 0.073 0.000 0.887 190 G HN 0.954 nan 8.290 nan 0.000 0.505 191 D N -2.583 117.873 120.400 0.094 0.000 2.870 191 D HA -0.155 4.508 4.640 0.040 0.000 0.228 191 D C 0.466 176.819 176.300 0.088 0.000 1.147 191 D CA 2.023 56.093 54.000 0.117 0.000 0.757 191 D CB -0.500 40.360 40.800 0.099 0.000 1.091 191 D HN 0.773 nan 8.370 nan 0.000 0.429 192 K N -0.193 120.258 120.400 0.084 0.000 2.426 192 K HA 0.644 4.988 4.320 0.040 0.000 0.251 192 K C -0.370 176.188 176.600 -0.070 0.000 0.941 192 K CA -0.630 55.632 56.287 -0.042 0.000 0.808 192 K CB 1.525 33.932 32.500 -0.155 0.000 1.265 192 K HN 0.085 nan 8.250 nan 0.000 0.432 193 I N 3.088 123.540 120.570 -0.196 0.000 2.365 193 I HA 0.257 4.450 4.170 0.040 0.000 0.291 193 I C -0.800 175.113 176.117 -0.341 0.000 1.004 193 I CA -0.645 60.531 61.300 -0.207 0.000 1.311 193 I CB 0.525 38.397 38.000 -0.214 0.000 1.401 193 I HN 0.439 nan 8.210 nan 0.000 0.491 194 Y N 5.678 125.865 120.300 -0.189 0.000 2.338 194 Y HA 0.392 4.958 4.550 0.025 0.000 0.328 194 Y C -0.551 175.251 175.900 -0.163 0.000 0.965 194 Y CA -0.655 57.383 58.100 -0.104 0.000 1.208 194 Y CB 0.864 39.295 38.460 -0.048 0.000 1.132 194 Y HN 0.359 nan 8.280 nan 0.000 0.469 195 Y N 2.634 123.015 120.300 0.134 0.000 2.308 195 Y HA 0.205 4.772 4.550 0.028 0.000 0.329 195 Y C 1.038 177.004 175.900 0.111 0.000 1.111 195 Y CA 0.135 58.298 58.100 0.105 0.000 1.179 195 Y CB 1.395 39.892 38.460 0.061 0.000 1.201 195 Y HN 0.668 nan 8.280 nan 0.000 0.483 196 Q N 0.700 120.668 119.800 0.280 0.000 2.619 196 Q HA 0.141 4.505 4.340 0.040 0.000 0.230 196 Q C 0.111 176.208 176.000 0.161 0.000 0.871 196 Q CA 0.269 56.184 55.803 0.187 0.000 0.934 196 Q CB 0.924 29.753 28.738 0.153 0.000 1.183 196 Q HN 0.567 nan 8.270 nan 0.000 0.631 197 T N 0.221 114.882 114.554 0.178 0.000 2.930 197 T HA 0.584 4.958 4.350 0.040 0.000 0.290 197 T C -1.447 173.336 174.700 0.139 0.000 1.052 197 T CA -0.612 61.571 62.100 0.139 0.000 1.017 197 T CB 1.289 70.232 68.868 0.124 0.000 1.137 197 T HN -0.005 nan 8.240 nan 0.000 0.511 198 R N 1.872 122.437 120.500 0.108 0.000 2.686 198 R HA 0.442 4.806 4.340 0.040 0.000 0.286 198 R C -0.782 175.584 176.300 0.110 0.000 0.969 198 R CA -1.019 55.129 56.100 0.080 0.000 0.898 198 R CB 1.596 31.924 30.300 0.047 0.000 1.183 198 R HN 0.454 nan 8.270 nan 0.000 0.456 199 L N 3.178 124.443 121.223 0.070 0.000 2.597 199 L HA 0.000 4.364 4.340 0.040 0.000 0.271 199 L C -0.182 176.756 176.870 0.114 0.000 1.157 199 L CA 0.827 55.709 54.840 0.070 0.000 0.928 199 L CB 0.248 42.235 42.059 -0.120 0.000 1.216 199 L HN 0.677 nan 8.230 nan 0.000 0.481 200 D N 4.854 125.348 120.400 0.158 0.000 3.072 200 D HA 0.179 4.843 4.640 0.040 0.000 0.250 200 D C -0.188 176.174 176.300 0.104 0.000 1.304 200 D CA 0.074 54.147 54.000 0.121 0.000 0.861 200 D CB 0.263 41.129 40.800 0.110 0.000 1.062 200 D HN 0.374 nan 8.370 nan 0.000 0.481 201 K N -0.748 119.705 120.400 0.090 0.000 2.409 201 K HA 0.420 4.764 4.320 0.040 0.000 0.252 201 K C -0.503 176.089 176.600 -0.015 0.000 1.036 201 K CA -1.044 55.261 56.287 0.030 0.000 0.871 201 K CB 1.498 34.015 32.500 0.028 0.000 1.374 201 K HN -0.199 nan 8.250 nan 0.000 0.459 202 V N 2.728 122.504 119.914 -0.230 0.000 2.715 202 V HA 0.202 4.346 4.120 0.040 0.000 0.299 202 V C 0.192 176.175 176.094 -0.185 0.000 1.054 202 V CA 0.181 62.218 62.300 -0.438 0.000 1.077 202 V CB 0.296 31.476 31.823 -1.072 0.000 0.972 202 V HN 0.842 nan 8.190 nan 0.000 0.484 203 H N 1.410 120.408 119.070 -0.119 0.000 3.024 203 H HA 0.367 4.946 4.556 0.038 0.000 0.324 203 H C 0.234 175.560 175.328 -0.004 0.000 1.347 203 H CA -0.138 55.904 56.048 -0.010 0.000 1.182 203 H CB 1.204 30.956 29.762 -0.017 0.000 1.889 203 H HN 0.809 nan 8.280 nan 0.000 0.528 204 T N -0.383 114.252 114.554 0.135 0.000 13.818 204 T HA -0.422 3.952 4.350 0.040 0.000 0.419 204 T C 1.719 176.416 174.700 -0.005 0.000 1.441 204 T CA 4.018 66.173 62.100 0.092 0.000 2.343 204 T CB -2.594 66.391 68.868 0.196 0.000 2.777 204 T HN 1.284 nan 8.240 nan 0.000 0.432 205 T N -0.080 114.449 114.554 -0.042 0.000 3.007 205 T HA 0.090 4.463 4.350 0.040 0.000 0.270 205 T C 1.835 176.479 174.700 -0.093 0.000 1.107 205 T CA 1.351 63.417 62.100 -0.056 0.000 1.118 205 T CB -0.351 68.489 68.868 -0.047 0.000 0.889 205 T HN 0.722 nan 8.240 nan 0.000 0.506 206 R N 0.906 121.314 120.500 -0.153 0.000 2.334 206 R HA 0.286 4.650 4.340 0.040 0.000 0.216 206 R C 0.646 176.876 176.300 -0.118 0.000 0.905 206 R CA -0.089 55.915 56.100 -0.160 0.000 1.064 206 R CB 0.338 30.495 30.300 -0.238 0.000 1.046 206 R HN 0.346 nan 8.270 nan 0.000 0.508 207 S N 0.476 116.143 115.700 -0.054 0.000 2.499 207 S HA 0.093 4.587 4.470 0.040 0.000 0.279 207 S C 1.354 175.868 174.600 -0.143 0.000 1.219 207 S CA -0.718 57.504 58.200 0.037 0.000 1.062 207 S CB 1.604 64.917 63.200 0.189 0.000 0.978 207 S HN 0.127 nan 8.310 nan 0.000 0.489 208 V N 3.210 122.892 119.914 -0.386 0.000 3.444 208 V HA 0.339 4.483 4.120 0.040 0.000 0.271 208 V C 0.003 175.759 176.094 -0.564 0.000 1.188 208 V CA 0.378 62.375 62.300 -0.505 0.000 1.168 208 V CB -1.537 29.943 31.823 -0.572 0.000 0.810 208 V HN 0.679 nan 8.190 nan 0.000 0.500 209 F N 1.677 121.485 119.950 -0.237 0.000 2.405 209 F HA 0.695 5.245 4.527 0.039 0.000 0.355 209 F C 0.181 175.872 175.800 -0.183 0.000 1.121 209 F CA -0.665 57.174 58.000 -0.267 0.000 1.112 209 F CB 1.059 39.814 39.000 -0.408 0.000 1.126 209 F HN 0.023 nan 8.300 nan 0.000 0.481 210 D N 2.468 122.886 120.400 0.030 0.000 2.896 210 D HA 0.341 5.005 4.640 0.040 0.000 0.241 210 D C -0.238 176.068 176.300 0.010 0.000 1.188 210 D CA -0.513 53.491 54.000 0.006 0.000 0.879 210 D CB 2.334 43.132 40.800 -0.003 0.000 1.553 210 D HN 0.327 nan 8.370 nan 0.000 0.515 211 V N 1.185 121.110 119.914 0.019 0.000 3.085 211 V HA 0.233 4.377 4.120 0.040 0.000 0.345 211 V C 1.438 177.568 176.094 0.060 0.000 1.397 211 V CA 0.015 62.342 62.300 0.045 0.000 1.165 211 V CB -0.086 31.786 31.823 0.080 0.000 1.153 211 V HN 0.493 nan 8.190 nan 0.000 0.495 212 T N 2.222 116.802 114.554 0.043 0.000 2.685 212 T HA -0.208 4.166 4.350 0.040 0.000 0.268 212 T C 1.322 176.043 174.700 0.035 0.000 1.034 212 T CA 2.910 65.033 62.100 0.038 0.000 1.149 212 T CB -0.382 68.502 68.868 0.026 0.000 0.860 212 T HN 0.762 nan 8.240 nan 0.000 0.449 213 N N 0.045 118.764 118.700 0.032 0.000 2.214 213 N HA 0.237 5.001 4.740 0.040 0.000 0.214 213 N C -0.823 174.707 175.510 0.033 0.000 1.132 213 N CA -0.200 52.867 53.050 0.029 0.000 0.856 213 N CB 0.880 39.380 38.487 0.022 0.000 1.020 213 N HN 0.119 nan 8.380 nan 0.000 0.509 214 V N 1.114 121.053 119.914 0.043 0.000 2.465 214 V HA 0.093 4.237 4.120 0.040 0.000 0.279 214 V C 0.277 176.401 176.094 0.050 0.000 1.045 214 V CA -0.043 62.285 62.300 0.048 0.000 0.938 214 V CB 1.543 33.400 31.823 0.057 0.000 0.986 214 V HN 0.130 nan 8.190 nan 0.000 0.467 215 D N 2.566 122.992 120.400 0.042 0.000 2.369 215 D HA 0.145 4.809 4.640 0.040 0.000 0.231 215 D C 0.661 176.986 176.300 0.042 0.000 0.967 215 D CA 0.913 54.936 54.000 0.038 0.000 0.905 215 D CB 0.403 41.221 40.800 0.030 0.000 1.044 215 D HN 0.428 nan 8.370 nan 0.000 0.487 216 K N 0.100 120.526 120.400 0.043 0.000 2.427 216 K HA 0.494 4.838 4.320 0.040 0.000 0.252 216 K C -1.264 175.368 176.600 0.053 0.000 0.931 216 K CA -0.508 55.806 56.287 0.046 0.000 0.793 216 K CB 1.982 34.505 32.500 0.038 0.000 1.211 216 K HN -0.148 nan 8.250 nan 0.000 0.426 217 L N 4.961 126.221 121.223 0.062 0.000 2.307 217 L HA 0.465 4.828 4.340 0.040 0.000 0.282 217 L C -1.840 175.065 176.870 0.058 0.000 1.051 217 L CA -2.066 52.814 54.840 0.067 0.000 0.804 217 L CB 1.219 43.336 42.059 0.096 0.000 1.197 217 L HN 0.579 nan 8.230 nan 0.000 0.431 218 P HA -0.001 nan 4.420 nan 0.000 0.261 218 P C -0.702 176.633 177.300 0.058 0.000 1.183 218 P CA -0.181 62.951 63.100 0.053 0.000 0.761 218 P CB 0.517 32.248 31.700 0.052 0.000 0.785 219 A N 3.617 126.472 122.820 0.060 0.000 2.450 219 A HA 0.419 4.762 4.320 0.040 0.000 0.255 219 A C -0.073 177.552 177.584 0.068 0.000 1.096 219 A CA -0.170 51.904 52.037 0.061 0.000 0.778 219 A CB 0.192 19.228 19.000 0.060 0.000 1.031 219 A HN 0.400 nan 8.150 nan 0.000 0.494 220 V N 3.795 123.751 119.914 0.069 0.000 2.638 220 V HA 0.336 4.479 4.120 0.040 0.000 0.306 220 V C -1.021 175.117 176.094 0.073 0.000 1.052 220 V CA -0.779 61.568 62.300 0.079 0.000 0.885 220 V CB 2.062 33.939 31.823 0.090 0.000 0.999 220 V HN 0.960 nan 8.190 nan 0.000 0.424 221 D N 3.334 123.778 120.400 0.074 0.000 2.268 221 D HA 0.649 5.313 4.640 0.040 0.000 0.249 221 D C -0.459 175.884 176.300 0.071 0.000 1.008 221 D CA -0.158 53.877 54.000 0.059 0.000 0.939 221 D CB 2.139 42.965 40.800 0.042 0.000 1.170 221 D HN 0.351 nan 8.370 nan 0.000 0.468 222 I N 1.570 122.177 120.570 0.062 0.000 2.389 222 I HA 0.385 4.579 4.170 0.040 0.000 0.288 222 I C -0.355 175.803 176.117 0.068 0.000 0.999 222 I CA -0.639 60.710 61.300 0.081 0.000 1.129 222 I CB 1.326 39.378 38.000 0.088 0.000 1.288 222 I HN 0.063 nan 8.210 nan 0.000 0.444 223 I N 6.018 126.635 120.570 0.078 0.000 2.406 223 I HA 0.273 4.467 4.170 0.040 0.000 0.290 223 I C -0.586 175.661 176.117 0.216 0.000 0.999 223 I CA -0.767 60.567 61.300 0.056 0.000 1.124 223 I CB 1.561 39.400 38.000 -0.269 0.000 1.289 223 I HN 0.429 nan 8.210 nan 0.000 0.441 224 Y N 4.508 124.883 120.300 0.125 0.000 2.326 224 Y HA 0.480 5.054 4.550 0.039 0.000 0.333 224 Y C 0.765 176.854 175.900 0.316 0.000 1.240 224 Y CA -0.109 58.093 58.100 0.170 0.000 1.365 224 Y CB 1.304 39.870 38.460 0.176 0.000 1.289 224 Y HN 0.545 nan 8.280 nan 0.000 0.548 225 G N 4.479 113.188 108.800 -0.153 0.000 2.343 225 G HA2 0.511 4.495 3.960 0.040 0.000 0.319 225 G HA3 0.511 4.495 3.960 0.040 0.000 0.319 225 G C -2.092 172.867 174.900 0.098 0.000 1.126 225 G CA -0.410 44.699 45.100 0.015 0.000 0.889 225 G HN 0.745 nan 8.290 nan 0.000 0.457 226 Y N -1.378 118.947 120.300 0.042 0.000 2.662 226 Y HA 0.486 5.060 4.550 0.039 0.000 0.334 226 Y C -0.243 175.695 175.900 0.062 0.000 1.185 226 Y CA -1.614 56.521 58.100 0.059 0.000 1.074 226 Y CB 0.647 39.202 38.460 0.158 0.000 1.330 226 Y HN 0.509 nan 8.280 nan 0.000 0.458 227 Q N 2.193 122.105 119.800 0.187 0.000 2.333 227 Q HA 0.043 4.406 4.340 0.040 0.000 0.299 227 Q C -0.405 175.641 176.000 0.078 0.000 1.067 227 Q CA 1.290 57.150 55.803 0.094 0.000 0.943 227 Q CB 0.094 28.897 28.738 0.108 0.000 1.233 227 Q HN 0.767 nan 8.270 nan 0.000 0.401 228 D N 1.274 121.675 120.400 0.001 0.000 2.792 228 D HA -0.161 4.503 4.640 0.040 0.000 0.231 228 D C -0.680 175.544 176.300 -0.127 0.000 1.160 228 D CA 1.087 55.075 54.000 -0.019 0.000 0.697 228 D CB -1.071 39.762 40.800 0.055 0.000 1.070 228 D HN 0.667 nan 8.370 nan 0.000 0.426 229 D N 0.304 120.486 120.400 -0.363 0.000 2.417 229 D HA 0.147 4.810 4.640 0.040 0.000 0.250 229 D C -2.221 173.842 176.300 -0.396 0.000 1.166 229 D CA -1.276 52.289 54.000 -0.725 0.000 0.881 229 D CB 0.449 40.735 40.800 -0.856 0.000 1.164 229 D HN 0.072 nan 8.370 nan 0.000 0.467 230 P HA -0.004 nan 4.420 nan 0.000 0.266 230 P C 0.509 177.552 177.300 -0.428 0.000 1.215 230 P CA -0.005 62.699 63.100 -0.660 0.000 0.763 230 P CB 0.942 31.845 31.700 -1.329 0.000 0.806 231 E N 2.777 122.821 120.200 -0.259 0.000 2.268 231 E HA -0.187 4.187 4.350 0.040 0.000 0.195 231 E C 1.160 177.801 176.600 0.068 0.000 0.995 231 E CA 1.009 57.389 56.400 -0.035 0.000 0.836 231 E CB -0.118 29.565 29.700 -0.027 0.000 0.763 231 E HN 0.571 nan 8.360 nan 0.000 0.491 232 Y N -1.510 118.859 120.300 0.116 0.000 2.373 232 Y HA -0.041 4.533 4.550 0.040 0.000 0.293 232 Y C 2.023 177.983 175.900 0.099 0.000 1.129 232 Y CA 0.312 58.471 58.100 0.099 0.000 1.226 232 Y CB -0.625 37.876 38.460 0.068 0.000 1.000 232 Y HN -0.069 nan 8.280 nan 0.000 0.549 233 M N 0.100 119.776 119.600 0.126 0.000 2.144 233 M HA -0.236 4.268 4.480 0.040 0.000 0.260 233 M C 1.715 178.012 176.300 -0.005 0.000 1.067 233 M CA 1.675 57.010 55.300 0.058 0.000 1.095 233 M CB -1.468 31.053 32.600 -0.130 0.000 1.365 233 M HN 0.464 nan 8.290 nan 0.000 0.406 234 Y N 0.488 120.822 120.300 0.058 0.000 2.314 234 Y HA -0.179 4.395 4.550 0.039 0.000 0.293 234 Y C 2.285 178.228 175.900 0.071 0.000 1.129 234 Y CA 0.951 59.080 58.100 0.049 0.000 1.201 234 Y CB -0.536 37.922 38.460 -0.002 0.000 0.999 234 Y HN 0.289 nan 8.280 nan 0.000 0.541 235 D N -0.049 120.498 120.400 0.244 0.000 2.117 235 D HA -0.168 4.496 4.640 0.040 0.000 0.197 235 D C 2.289 178.685 176.300 0.160 0.000 0.987 235 D CA 1.380 55.485 54.000 0.175 0.000 0.829 235 D CB -0.495 40.405 40.800 0.167 0.000 0.961 235 D HN 0.337 nan 8.370 nan 0.000 0.460 236 A N 0.474 123.405 122.820 0.186 0.000 1.908 236 A HA -0.183 4.160 4.320 0.040 0.000 0.218 236 A C 2.448 180.192 177.584 0.267 0.000 1.181 236 A CA 1.964 54.134 52.037 0.221 0.000 0.627 236 A CB -0.685 18.432 19.000 0.194 0.000 0.818 236 A HN 0.174 nan 8.150 nan 0.000 0.445 237 S N -0.578 115.228 115.700 0.177 0.000 2.355 237 S HA -0.098 4.396 4.470 0.040 0.000 0.222 237 S C 1.860 176.555 174.600 0.158 0.000 1.031 237 S CA 1.309 59.603 58.200 0.157 0.000 0.993 237 S CB -0.484 62.780 63.200 0.107 0.000 0.859 237 S HN 0.508 nan 8.310 nan 0.000 0.453 238 I N 1.542 122.194 120.570 0.137 0.000 2.118 238 I HA -0.291 3.903 4.170 0.040 0.000 0.241 238 I C 2.556 178.711 176.117 0.063 0.000 1.070 238 I CA 1.574 62.931 61.300 0.096 0.000 1.327 238 I CB -0.396 37.653 38.000 0.082 0.000 1.034 238 I HN 0.312 nan 8.210 nan 0.000 0.405 239 K N 0.374 120.800 120.400 0.043 0.000 2.059 239 K HA -0.237 4.106 4.320 0.040 0.000 0.212 239 K C 1.590 178.084 176.600 -0.177 0.000 1.050 239 K CA 1.672 57.908 56.287 -0.086 0.000 0.927 239 K CB -0.178 32.240 32.500 -0.136 0.000 0.714 239 K HN 0.485 nan 8.250 nan 0.000 0.447 240 H N -1.040 118.054 119.070 0.040 0.000 2.567 240 H HA 0.106 4.686 4.556 0.040 0.000 0.294 240 H C 0.723 176.073 175.328 0.036 0.000 1.050 240 H CA 0.576 56.645 56.048 0.036 0.000 1.168 240 H CB 0.401 30.184 29.762 0.035 0.000 1.422 240 H HN 0.582 nan 8.280 nan 0.000 0.562 241 G N 1.435 110.291 108.800 0.094 0.000 2.225 241 G HA2 -0.313 3.671 3.960 0.040 0.000 0.267 241 G HA3 -0.313 3.671 3.960 0.040 0.000 0.267 241 G C 0.508 175.460 174.900 0.086 0.000 1.024 241 G CA 0.420 45.565 45.100 0.075 0.000 0.784 241 G HN 0.289 nan 8.290 nan 0.000 0.507 242 V N -0.480 119.497 119.914 0.105 0.000 2.720 242 V HA 0.018 4.162 4.120 0.040 0.000 0.307 242 V C 1.728 177.870 176.094 0.080 0.000 1.071 242 V CA 1.753 64.109 62.300 0.094 0.000 1.199 242 V CB 1.167 33.051 31.823 0.101 0.000 0.900 242 V HN 0.547 nan 8.190 nan 0.000 0.494 243 K N 2.611 123.056 120.400 0.075 0.000 2.334 243 K HA 0.291 4.635 4.320 0.040 0.000 0.195 243 K C 0.668 177.314 176.600 0.076 0.000 1.045 243 K CA 0.684 57.012 56.287 0.069 0.000 1.004 243 K CB 0.619 33.157 32.500 0.064 0.000 0.837 243 K HN 0.849 nan 8.250 nan 0.000 0.510 244 G N 0.496 109.347 108.800 0.085 0.000 2.706 244 G HA2 0.603 4.587 3.960 0.040 0.000 0.297 244 G HA3 0.603 4.587 3.960 0.040 0.000 0.297 244 G C -1.552 173.412 174.900 0.107 0.000 1.403 244 G CA -0.644 44.514 45.100 0.096 0.000 0.954 244 G HN -0.029 nan 8.290 nan 0.000 0.500 245 I N 0.906 121.548 120.570 0.120 0.000 2.465 245 I HA 0.360 4.553 4.170 0.040 0.000 0.291 245 I C -0.361 175.848 176.117 0.154 0.000 1.014 245 I CA -1.078 60.305 61.300 0.138 0.000 1.093 245 I CB 2.520 40.625 38.000 0.175 0.000 1.267 245 I HN 0.154 nan 8.210 nan 0.000 0.431 246 V N 6.272 126.277 119.914 0.152 0.000 2.364 246 V HA 0.160 4.304 4.120 0.040 0.000 0.272 246 V C -0.577 175.638 176.094 0.201 0.000 1.036 246 V CA -0.621 61.776 62.300 0.160 0.000 0.880 246 V CB 0.807 32.718 31.823 0.145 0.000 0.991 246 V HN 0.456 nan 8.190 nan 0.000 0.460 247 Y N 4.793 125.142 120.300 0.082 0.000 2.359 247 Y HA 0.541 5.115 4.550 0.040 0.000 0.334 247 Y C 0.514 176.441 175.900 0.045 0.000 1.058 247 Y CA -1.279 56.874 58.100 0.089 0.000 1.244 247 Y CB 1.001 39.524 38.460 0.106 0.000 1.187 247 Y HN 0.656 nan 8.280 nan 0.000 0.510 248 A N 6.515 129.063 122.820 -0.454 0.000 3.016 248 A HA 0.521 4.864 4.320 0.040 0.000 0.303 248 A C 0.778 177.794 177.584 -0.946 0.000 1.507 248 A CA -0.005 51.728 52.037 -0.507 0.000 1.196 248 A CB -1.119 17.775 19.000 -0.176 0.000 1.169 248 A HN 1.023 nan 8.150 nan 0.000 0.544 249 G N 0.805 108.885 108.800 -1.199 0.000 2.699 249 G HA2 0.393 4.377 3.960 0.040 0.000 0.246 249 G HA3 0.393 4.377 3.960 0.040 0.000 0.246 249 G C 0.228 174.866 174.900 -0.438 0.000 1.219 249 G CA -0.531 43.957 45.100 -1.021 0.000 0.866 249 G HN 0.613 nan 8.290 nan 0.000 0.572 250 M N 1.286 120.771 119.600 -0.191 0.000 2.185 250 M HA 0.374 4.878 4.480 0.040 0.000 0.357 250 M C 1.351 177.610 176.300 -0.069 0.000 1.260 250 M CA 0.862 56.096 55.300 -0.109 0.000 1.124 250 M CB 0.932 33.518 32.600 -0.024 0.000 1.600 250 M HN 1.043 nan 8.290 nan 0.000 0.467 251 G N 2.402 111.161 108.800 -0.067 0.000 2.652 251 G HA2 -0.333 3.651 3.960 0.040 0.000 0.318 251 G HA3 -0.333 3.651 3.960 0.040 0.000 0.318 251 G C 0.429 175.297 174.900 -0.053 0.000 1.295 251 G CA 0.266 45.338 45.100 -0.047 0.000 0.999 251 G HN 1.044 nan 8.290 nan 0.000 0.548 252 A N 0.807 123.610 122.820 -0.028 0.000 2.604 252 A HA 0.587 4.931 4.320 0.040 0.000 0.248 252 A C 2.035 179.612 177.584 -0.011 0.000 1.466 252 A CA 1.474 53.498 52.037 -0.022 0.000 1.222 252 A CB -1.407 17.587 19.000 -0.010 0.000 0.945 252 A HN 2.835 nan 8.150 nan 0.000 0.600 253 G N -0.452 108.329 108.800 -0.032 0.000 2.149 253 G HA2 -0.219 3.765 3.960 0.040 0.000 0.235 253 G HA3 -0.219 3.765 3.960 0.040 0.000 0.235 253 G C 0.241 175.239 174.900 0.164 0.000 1.018 253 G CA 0.201 45.310 45.100 0.016 0.000 0.728 253 G HN 0.781 nan 8.290 nan 0.000 0.508 254 S N -0.639 115.126 115.700 0.108 0.000 2.564 254 S HA 0.526 5.019 4.470 0.040 0.000 0.278 254 S C 0.698 175.420 174.600 0.203 0.000 1.333 254 S CA 0.060 58.328 58.200 0.113 0.000 1.048 254 S CB 2.059 65.288 63.200 0.048 0.000 0.900 254 S HN 1.605 nan 8.310 nan 0.000 0.505 255 V N 0.755 120.715 119.914 0.076 0.000 2.483 255 V HA 0.744 4.888 4.120 0.040 0.000 0.295 255 V C 0.383 176.447 176.094 -0.050 0.000 1.035 255 V CA -0.969 61.308 62.300 -0.039 0.000 0.896 255 V CB 1.090 32.791 31.823 -0.202 0.000 0.986 255 V HN 0.915 nan 8.190 nan 0.000 0.447 256 S N 3.875 119.538 115.700 -0.062 0.000 2.634 256 S HA 0.351 4.845 4.470 0.040 0.000 0.261 256 S C 0.893 175.429 174.600 -0.108 0.000 1.271 256 S CA -0.416 57.742 58.200 -0.070 0.000 0.985 256 S CB 0.810 63.967 63.200 -0.072 0.000 0.968 256 S HN 0.759 nan 8.310 nan 0.000 0.568 257 K N 0.344 120.690 120.400 -0.090 0.000 2.211 257 K HA 0.047 4.391 4.320 0.040 0.000 0.203 257 K C 2.194 178.718 176.600 -0.127 0.000 1.050 257 K CA 0.848 57.075 56.287 -0.099 0.000 0.945 257 K CB -0.435 32.023 32.500 -0.070 0.000 0.732 257 K HN 0.551 nan 8.250 nan 0.000 0.451 258 R N -0.154 120.271 120.500 -0.126 0.000 2.075 258 R HA -0.071 4.293 4.340 0.040 0.000 0.230 258 R C 2.398 178.558 176.300 -0.234 0.000 1.140 258 R CA 1.824 57.838 56.100 -0.144 0.000 0.928 258 R CB -1.226 28.999 30.300 -0.125 0.000 0.834 258 R HN 0.334 nan 8.270 nan 0.000 0.429 259 G N 0.536 109.186 108.800 -0.251 0.000 2.462 259 G HA2 -0.317 3.667 3.960 0.040 0.000 0.220 259 G HA3 -0.317 3.667 3.960 0.040 0.000 0.220 259 G C 1.188 175.729 174.900 -0.599 0.000 1.121 259 G CA 1.087 45.907 45.100 -0.467 0.000 0.758 259 G HN 0.353 nan 8.290 nan 0.000 0.559 260 D N 0.997 121.170 120.400 -0.378 0.000 2.084 260 D HA -0.036 4.628 4.640 0.040 0.000 0.196 260 D C 2.823 178.945 176.300 -0.296 0.000 0.985 260 D CA 1.208 55.027 54.000 -0.302 0.000 0.826 260 D CB -0.236 40.449 40.800 -0.191 0.000 0.978 260 D HN 0.220 nan 8.370 nan 0.000 0.456 261 A N 0.645 123.312 122.820 -0.254 0.000 1.908 261 A HA -0.067 4.276 4.320 0.040 0.000 0.218 261 A C 2.389 179.812 177.584 -0.268 0.000 1.181 261 A CA 2.320 54.233 52.037 -0.207 0.000 0.627 261 A CB -1.173 17.740 19.000 -0.146 0.000 0.818 261 A HN 0.393 nan 8.150 nan 0.000 0.445 262 G N -0.231 108.302 108.800 -0.445 0.000 2.402 262 G HA2 -0.143 3.841 3.960 0.040 0.000 0.216 262 G HA3 -0.143 3.841 3.960 0.040 0.000 0.216 262 G C 1.539 176.061 174.900 -0.631 0.000 1.162 262 G CA 1.035 45.766 45.100 -0.614 0.000 0.777 262 G HN 0.467 nan 8.290 nan 0.000 0.539 263 I N 0.129 120.263 120.570 -0.726 0.000 2.226 263 I HA -0.141 4.053 4.170 0.040 0.000 0.245 263 I C 3.037 179.028 176.117 -0.209 0.000 1.100 263 I CA 0.955 62.010 61.300 -0.407 0.000 1.374 263 I CB -0.136 37.638 38.000 -0.377 0.000 1.057 263 I HN 0.086 nan 8.210 nan 0.000 0.413 264 R N 0.439 120.818 120.500 -0.201 0.000 2.115 264 R HA -0.150 4.213 4.340 0.040 0.000 0.230 264 R C 2.287 178.533 176.300 -0.090 0.000 1.111 264 R CA 0.910 56.936 56.100 -0.123 0.000 0.976 264 R CB -0.231 30.000 30.300 -0.115 0.000 0.870 264 R HN 0.300 nan 8.270 nan 0.000 0.445 265 K N 0.790 121.128 120.400 -0.103 0.000 2.057 265 K HA -0.104 4.240 4.320 0.040 0.000 0.207 265 K C 2.036 178.620 176.600 -0.027 0.000 1.049 265 K CA 1.346 57.598 56.287 -0.058 0.000 0.931 265 K CB -0.035 32.432 32.500 -0.056 0.000 0.714 265 K HN 0.137 nan 8.250 nan 0.000 0.440 266 A N 1.303 124.106 122.820 -0.027 0.000 1.898 266 A HA -0.163 4.181 4.320 0.040 0.000 0.216 266 A C 1.785 179.376 177.584 0.011 0.000 1.181 266 A CA 1.518 53.568 52.037 0.022 0.000 0.620 266 A CB -0.420 18.620 19.000 0.067 0.000 0.819 266 A HN 0.417 nan 8.150 nan 0.000 0.442 267 E N 0.094 120.286 120.200 -0.014 0.000 2.204 267 E HA -0.103 4.271 4.350 0.040 0.000 0.195 267 E C 2.066 178.660 176.600 -0.009 0.000 0.990 267 E CA 1.143 57.536 56.400 -0.012 0.000 0.821 267 E CB -0.127 29.556 29.700 -0.029 0.000 0.750 267 E HN 0.568 nan 8.360 nan 0.000 0.477 268 S N 0.674 116.366 115.700 -0.014 0.000 2.453 268 S HA -0.032 4.462 4.470 0.040 0.000 0.231 268 S C 1.336 175.936 174.600 -0.000 0.000 1.005 268 S CA 0.714 58.908 58.200 -0.010 0.000 0.949 268 S CB 0.125 63.316 63.200 -0.015 0.000 0.774 268 S HN 0.124 nan 8.310 nan 0.000 0.510 269 K N 0.702 121.107 120.400 0.007 0.000 2.437 269 K HA 0.263 4.606 4.320 0.040 0.000 0.198 269 K C 1.251 177.863 176.600 0.020 0.000 1.024 269 K CA 0.501 56.797 56.287 0.015 0.000 1.148 269 K CB -0.116 32.397 32.500 0.022 0.000 0.860 269 K HN 0.407 nan 8.250 nan 0.000 0.515 270 G N 1.777 110.587 108.800 0.016 0.000 2.184 270 G HA2 -0.281 3.703 3.960 0.040 0.000 0.264 270 G HA3 -0.281 3.703 3.960 0.040 0.000 0.264 270 G C 0.286 175.203 174.900 0.029 0.000 0.975 270 G CA -0.064 45.048 45.100 0.019 0.000 0.642 270 G HN 0.352 nan 8.290 nan 0.000 0.536 271 I N 1.164 121.755 120.570 0.035 0.000 2.618 271 I HA 0.221 4.415 4.170 0.040 0.000 0.284 271 I C 0.859 177.003 176.117 0.044 0.000 1.146 271 I CA -0.231 61.099 61.300 0.049 0.000 1.425 271 I CB 1.104 39.142 38.000 0.063 0.000 1.383 271 I HN -0.102 nan 8.210 nan 0.000 0.562 272 V N 7.819 127.765 119.914 0.054 0.000 2.364 272 V HA 0.224 4.368 4.120 0.040 0.000 0.272 272 V C 0.124 176.251 176.094 0.056 0.000 1.036 272 V CA -0.496 61.833 62.300 0.048 0.000 0.880 272 V CB 1.277 33.137 31.823 0.061 0.000 0.991 272 V HN 0.391 nan 8.190 nan 0.000 0.460 273 V N 5.985 125.919 119.914 0.034 0.000 2.409 273 V HA 0.451 4.595 4.120 0.040 0.000 0.291 273 V C -0.132 175.965 176.094 0.004 0.000 1.020 273 V CA -0.604 61.724 62.300 0.047 0.000 0.848 273 V CB 1.914 33.769 31.823 0.052 0.000 0.990 273 V HN 0.587 nan 8.190 nan 0.000 0.430 274 V N 5.694 125.608 119.914 -0.000 0.000 2.370 274 V HA 0.447 4.590 4.120 0.040 0.000 0.283 274 V C 0.349 176.449 176.094 0.009 0.000 1.023 274 V CA -0.792 61.442 62.300 -0.110 0.000 0.857 274 V CB 1.612 33.236 31.823 -0.331 0.000 0.985 274 V HN 0.792 nan 8.190 nan 0.000 0.443 275 R N 2.700 123.212 120.500 0.020 0.000 2.316 275 R HA 0.480 4.844 4.340 0.040 0.000 0.314 275 R C 0.252 176.564 176.300 0.019 0.000 1.069 275 R CA 0.153 56.329 56.100 0.127 0.000 0.959 275 R CB 1.093 31.484 30.300 0.151 0.000 0.987 275 R HN 0.779 nan 8.270 nan 0.000 0.446 276 S N 1.119 116.810 115.700 -0.016 0.000 2.855 276 S HA 0.527 5.020 4.470 0.040 0.000 0.308 276 S C -0.855 173.665 174.600 -0.135 0.000 1.077 276 S CA -0.597 57.573 58.200 -0.049 0.000 0.896 276 S CB 1.784 64.981 63.200 -0.005 0.000 1.339 276 S HN 0.421 nan 8.310 nan 0.000 0.602 277 S N -0.457 115.173 115.700 -0.116 0.000 2.521 277 S HA 0.402 4.896 4.470 0.040 0.000 0.295 277 S C 0.627 175.136 174.600 -0.151 0.000 1.098 277 S CA -0.750 57.361 58.200 -0.148 0.000 0.999 277 S CB 1.127 64.275 63.200 -0.085 0.000 1.034 277 S HN 0.725 nan 8.310 nan 0.000 0.483 278 R N 2.132 122.497 120.500 -0.225 0.000 2.307 278 R HA -0.002 4.362 4.340 0.040 0.000 0.199 278 R C 1.417 177.680 176.300 -0.063 0.000 1.000 278 R CA 1.544 57.533 56.100 -0.184 0.000 1.023 278 R CB -1.043 28.982 30.300 -0.458 0.000 0.908 278 R HN 0.675 nan 8.270 nan 0.000 0.473 279 T N -2.755 111.758 114.554 -0.069 0.000 2.737 279 T HA 0.077 4.450 4.350 0.040 0.000 0.265 279 T C 1.726 176.414 174.700 -0.019 0.000 1.038 279 T CA 1.290 63.368 62.100 -0.037 0.000 1.144 279 T CB -0.202 68.641 68.868 -0.041 0.000 0.866 279 T HN 0.493 nan 8.240 nan 0.000 0.434 280 G N 0.310 109.098 108.800 -0.021 0.000 2.260 280 G HA2 0.060 4.044 3.960 0.040 0.000 0.179 280 G HA3 0.060 4.044 3.960 0.040 0.000 0.179 280 G C 0.244 175.132 174.900 -0.020 0.000 1.002 280 G CA 0.319 45.411 45.100 -0.013 0.000 0.677 280 G HN 1.662 nan 8.290 nan 0.000 0.486 281 S N -1.411 114.272 115.700 -0.027 0.000 2.643 281 S HA 0.859 5.353 4.470 0.040 0.000 0.266 281 S C 0.419 174.996 174.600 -0.038 0.000 1.130 281 S CA 0.766 58.945 58.200 -0.036 0.000 0.817 281 S CB 1.436 64.606 63.200 -0.050 0.000 1.107 281 S HN 2.524 nan 8.310 nan 0.000 0.471 282 G N 0.093 108.866 108.800 -0.046 0.000 2.795 282 G HA2 0.076 4.060 3.960 0.040 0.000 0.664 282 G HA3 0.076 4.060 3.960 0.040 0.000 0.664 282 G C -1.037 173.846 174.900 -0.029 0.000 1.381 282 G CA -0.328 44.747 45.100 -0.042 0.000 0.853 282 G HN 1.254 nan 8.290 nan 0.000 0.545 283 I N -0.073 120.481 120.570 -0.026 0.000 2.365 283 I HA 0.423 4.616 4.170 0.040 0.000 0.291 283 I C 0.779 176.885 176.117 -0.018 0.000 1.004 283 I CA -0.479 60.808 61.300 -0.021 0.000 1.311 283 I CB 1.809 39.797 38.000 -0.020 0.000 1.401 283 I HN 0.432 nan 8.210 nan 0.000 0.491 284 V N 9.244 129.147 119.914 -0.018 0.000 2.385 284 V HA 0.306 4.450 4.120 0.040 0.000 0.269 284 V C -1.908 174.184 176.094 -0.003 0.000 1.043 284 V CA -1.361 60.932 62.300 -0.012 0.000 0.906 284 V CB 0.653 32.467 31.823 -0.014 0.000 0.995 284 V HN 0.615 nan 8.190 nan 0.000 0.467 285 P HA 0.347 nan 4.420 nan 0.000 0.278 285 P C -2.726 174.601 177.300 0.044 0.000 1.258 285 P CA -2.120 60.997 63.100 0.029 0.000 0.811 285 P CB 0.210 31.925 31.700 0.025 0.000 1.063 286 P HA 0.106 nan 4.420 nan 0.000 0.265 286 P C -0.639 176.681 177.300 0.034 0.000 1.193 286 P CA 0.738 63.878 63.100 0.066 0.000 0.765 286 P CB 0.313 32.062 31.700 0.081 0.000 0.823 287 D N 1.512 121.925 120.400 0.021 0.000 2.602 287 D HA 0.358 5.022 4.640 0.040 0.000 0.245 287 D C 0.989 177.289 176.300 0.000 0.000 1.325 287 D CA -0.644 53.361 54.000 0.010 0.000 0.952 287 D CB 1.693 42.497 40.800 0.007 0.000 1.317 287 D HN 0.201 nan 8.370 nan 0.000 0.577 288 A N 2.764 125.582 122.820 -0.002 0.000 1.892 288 A HA -0.079 4.265 4.320 0.040 0.000 0.218 288 A C 1.878 179.453 177.584 -0.015 0.000 1.188 288 A CA 2.012 54.044 52.037 -0.009 0.000 0.631 288 A CB -0.680 18.316 19.000 -0.008 0.000 0.822 288 A HN 0.582 nan 8.150 nan 0.000 0.447 289 G N -1.599 107.192 108.800 -0.014 0.000 2.776 289 G HA2 0.266 4.250 3.960 0.040 0.000 0.209 289 G HA3 0.266 4.250 3.960 0.040 0.000 0.209 289 G C 0.495 175.379 174.900 -0.028 0.000 1.145 289 G CA 0.130 45.218 45.100 -0.020 0.000 0.791 289 G HN 0.614 nan 8.290 nan 0.000 0.530 290 Q N -0.016 119.767 119.800 -0.027 0.000 2.359 290 Q HA 0.321 4.684 4.340 0.040 0.000 0.274 290 Q C -2.606 173.367 176.000 -0.045 0.000 1.074 290 Q CA -1.921 53.859 55.803 -0.039 0.000 0.810 290 Q CB 3.115 31.838 28.738 -0.025 0.000 1.342 290 Q HN 0.038 nan 8.270 nan 0.000 0.427 291 P HA 0.284 nan 4.420 nan 0.000 0.279 291 P C 0.041 177.305 177.300 -0.060 0.000 1.282 291 P CA 0.249 63.306 63.100 -0.071 0.000 0.788 291 P CB 0.380 32.017 31.700 -0.105 0.000 1.139 292 G N -1.168 107.600 108.800 -0.054 0.000 2.819 292 G HA2 -0.169 3.815 3.960 0.040 0.000 0.682 292 G HA3 -0.169 3.815 3.960 0.040 0.000 0.682 292 G C -0.272 174.602 174.900 -0.043 0.000 1.481 292 G CA -0.468 44.607 45.100 -0.042 0.000 0.904 292 G HN 0.531 nan 8.290 nan 0.000 0.563 293 L N -0.900 120.283 121.223 -0.067 0.000 2.475 293 L HA 0.607 4.971 4.340 0.040 0.000 0.212 293 L C 0.961 177.760 176.870 -0.118 0.000 1.204 293 L CA -0.772 54.010 54.840 -0.097 0.000 0.843 293 L CB 0.220 42.179 42.059 -0.167 0.000 1.360 293 L HN 0.480 nan 8.230 nan 0.000 0.527 294 V N -0.394 119.436 119.914 -0.141 0.000 2.525 294 V HA 0.302 4.446 4.120 0.040 0.000 0.299 294 V C 0.570 176.556 176.094 -0.181 0.000 1.034 294 V CA -0.303 61.942 62.300 -0.093 0.000 0.863 294 V CB 1.614 33.461 31.823 0.039 0.000 0.999 294 V HN 0.834 nan 8.190 nan 0.000 0.423 295 A N 3.314 126.043 122.820 -0.152 0.000 2.235 295 A HA 0.132 4.476 4.320 0.040 0.000 0.208 295 A C 0.990 178.658 177.584 0.139 0.000 1.172 295 A CA 1.231 53.254 52.037 -0.024 0.000 0.786 295 A CB -0.687 18.337 19.000 0.041 0.000 0.804 295 A HN 1.196 nan 8.150 nan 0.000 0.479 296 D N -1.264 119.126 120.400 -0.016 0.000 3.393 296 D HA -0.294 4.370 4.640 0.040 0.000 0.178 296 D C 1.168 177.471 176.300 0.006 0.000 1.201 296 D CA 2.903 56.858 54.000 -0.076 0.000 1.086 296 D CB -1.062 39.691 40.800 -0.077 0.000 0.568 296 D HN 0.573 nan 8.370 nan 0.000 0.637 297 S N -0.734 114.988 115.700 0.036 0.000 2.575 297 S HA 0.238 4.732 4.470 0.040 0.000 0.215 297 S C 0.927 175.561 174.600 0.056 0.000 0.966 297 S CA -0.292 57.932 58.200 0.041 0.000 0.911 297 S CB -0.184 63.048 63.200 0.054 0.000 0.780 297 S HN 0.406 nan 8.310 nan 0.000 0.514 298 L N 3.567 124.838 121.223 0.079 0.000 2.416 298 L HA 0.253 4.617 4.340 0.040 0.000 0.272 298 L C 0.917 177.818 176.870 0.051 0.000 1.161 298 L CA -0.367 54.501 54.840 0.047 0.000 0.845 298 L CB 0.808 42.927 42.059 0.099 0.000 1.119 298 L HN 0.371 nan 8.230 nan 0.000 0.464 299 S N 3.005 118.710 115.700 0.009 0.000 2.614 299 S HA 0.291 4.785 4.470 0.040 0.000 0.265 299 S C -1.847 172.782 174.600 0.047 0.000 1.303 299 S CA -1.148 57.063 58.200 0.018 0.000 1.000 299 S CB 0.896 64.099 63.200 0.006 0.000 0.935 299 S HN 0.403 nan 8.310 nan 0.000 0.551 300 P HA -0.194 nan 4.420 nan 0.000 0.214 300 P C 1.745 179.096 177.300 0.086 0.000 1.169 300 P CA 2.381 65.520 63.100 0.066 0.000 0.908 300 P CB -0.406 31.330 31.700 0.060 0.000 0.791 301 A N -0.127 122.735 122.820 0.069 0.000 1.859 301 A HA -0.301 4.043 4.320 0.040 0.000 0.217 301 A C 2.125 179.763 177.584 0.089 0.000 1.198 301 A CA 2.599 54.680 52.037 0.074 0.000 0.629 301 A CB -1.388 17.647 19.000 0.059 0.000 0.830 301 A HN 0.172 nan 8.150 nan 0.000 0.446 302 K N -0.214 120.217 120.400 0.051 0.000 2.097 302 K HA -0.081 4.263 4.320 0.040 0.000 0.206 302 K C 2.396 179.075 176.600 0.131 0.000 1.049 302 K CA 1.379 57.695 56.287 0.048 0.000 0.933 302 K CB -0.242 32.084 32.500 -0.290 0.000 0.717 302 K HN 0.440 nan 8.250 nan 0.000 0.442 303 S N 0.977 116.764 115.700 0.146 0.000 2.359 303 S HA -0.198 4.296 4.470 0.040 0.000 0.224 303 S C 1.909 176.663 174.600 0.258 0.000 1.035 303 S CA 1.252 59.635 58.200 0.305 0.000 1.018 303 S CB -0.233 63.189 63.200 0.369 0.000 0.876 303 S HN 0.314 nan 8.310 nan 0.000 0.448 304 R N 0.708 121.318 120.500 0.182 0.000 2.094 304 R HA -0.136 4.228 4.340 0.040 0.000 0.239 304 R C 2.067 178.429 176.300 0.103 0.000 1.137 304 R CA 1.629 57.815 56.100 0.144 0.000 0.943 304 R CB -0.411 29.958 30.300 0.115 0.000 0.850 304 R HN 0.293 nan 8.270 nan 0.000 0.433 305 I N 1.050 121.677 120.570 0.096 0.000 2.099 305 I HA -0.298 3.896 4.170 0.040 0.000 0.239 305 I C 2.475 178.503 176.117 -0.149 0.000 1.066 305 I CA 1.098 62.416 61.300 0.030 0.000 1.324 305 I CB -1.344 36.719 38.000 0.105 0.000 1.037 305 I HN 0.309 nan 8.210 nan 0.000 0.401 306 L N 0.676 121.799 121.223 -0.166 0.000 2.042 306 L HA -0.205 4.159 4.340 0.040 0.000 0.210 306 L C 2.357 179.021 176.870 -0.344 0.000 1.076 306 L CA 1.644 56.216 54.840 -0.446 0.000 0.749 306 L CB -0.906 40.852 42.059 -0.503 0.000 0.893 306 L HN 0.175 nan 8.230 nan 0.000 0.432 307 L N -0.838 120.359 121.223 -0.044 0.000 2.046 307 L HA -0.224 4.140 4.340 0.040 0.000 0.208 307 L C 2.516 179.406 176.870 0.033 0.000 1.077 307 L CA 2.210 57.139 54.840 0.149 0.000 0.747 307 L CB -0.598 41.643 42.059 0.303 0.000 0.896 307 L HN 0.455 nan 8.230 nan 0.000 0.432 308 M N -1.372 118.218 119.600 -0.016 0.000 2.073 308 M HA -0.281 4.222 4.480 0.040 0.000 0.258 308 M C 2.109 178.348 176.300 -0.101 0.000 1.070 308 M CA 2.095 57.379 55.300 -0.025 0.000 1.103 308 M CB -0.201 32.394 32.600 -0.008 0.000 1.321 308 M HN 0.320 nan 8.290 nan 0.000 0.405 309 L N -0.614 120.439 121.223 -0.284 0.000 2.056 309 L HA -0.140 4.224 4.340 0.040 0.000 0.207 309 L C 2.693 179.404 176.870 -0.264 0.000 1.078 309 L CA 1.119 55.701 54.840 -0.430 0.000 0.749 309 L CB -1.113 40.388 42.059 -0.929 0.000 0.901 309 L HN 0.406 nan 8.230 nan 0.000 0.433 310 A N 0.094 122.780 122.820 -0.224 0.000 2.032 310 A HA -0.193 4.151 4.320 0.040 0.000 0.221 310 A C 2.179 179.879 177.584 0.195 0.000 1.165 310 A CA 1.500 53.661 52.037 0.207 0.000 0.645 310 A CB -0.659 18.544 19.000 0.339 0.000 0.807 310 A HN 0.421 nan 8.150 nan 0.000 0.453 311 L N -0.074 121.204 121.223 0.092 0.000 2.554 311 L HA -0.062 4.302 4.340 0.040 0.000 0.226 311 L C 2.635 179.549 176.870 0.074 0.000 1.137 311 L CA 1.186 56.078 54.840 0.088 0.000 0.863 311 L CB -0.316 41.787 42.059 0.072 0.000 0.985 311 L HN 0.662 nan 8.230 nan 0.000 0.451 312 T N -3.984 110.610 114.554 0.066 0.000 2.942 312 T HA -0.085 4.288 4.350 0.040 0.000 0.265 312 T C 1.834 176.587 174.700 0.088 0.000 1.062 312 T CA 0.554 62.693 62.100 0.064 0.000 1.139 312 T CB 0.067 68.961 68.868 0.044 0.000 0.883 312 T HN 0.204 nan 8.240 nan 0.000 0.468 313 K N 0.313 120.797 120.400 0.140 0.000 2.168 313 K HA 0.213 4.556 4.320 0.040 0.000 0.201 313 K C 0.896 177.571 176.600 0.126 0.000 1.049 313 K CA 0.680 57.054 56.287 0.145 0.000 0.974 313 K CB 0.388 33.012 32.500 0.206 0.000 0.792 313 K HN 0.339 nan 8.250 nan 0.000 0.463 314 T N -1.162 113.474 114.554 0.138 0.000 2.821 314 T HA 0.169 4.543 4.350 0.040 0.000 0.306 314 T C -0.081 174.659 174.700 0.067 0.000 1.313 314 T CA -0.616 61.534 62.100 0.084 0.000 1.012 314 T CB 1.923 70.823 68.868 0.054 0.000 1.298 314 T HN 0.065 nan 8.240 nan 0.000 0.502 315 T N 0.683 115.262 114.554 0.041 0.000 3.040 315 T HA 0.215 4.589 4.350 0.040 0.000 0.250 315 T C 0.851 175.560 174.700 0.016 0.000 1.058 315 T CA -0.354 61.766 62.100 0.034 0.000 0.988 315 T CB -0.167 68.718 68.868 0.029 0.000 0.993 315 T HN 0.521 nan 8.240 nan 0.000 0.519 316 N N 3.736 122.435 118.700 -0.002 0.000 2.412 316 N HA 0.036 4.800 4.740 0.040 0.000 0.279 316 N C -1.444 174.043 175.510 -0.039 0.000 1.287 316 N CA -1.628 51.407 53.050 -0.025 0.000 0.948 316 N CB 1.224 39.687 38.487 -0.041 0.000 1.255 316 N HN 0.093 nan 8.380 nan 0.000 0.485 317 P HA -0.201 nan 4.420 nan 0.000 0.214 317 P C 0.934 178.212 177.300 -0.038 0.000 1.163 317 P CA 1.561 64.648 63.100 -0.021 0.000 0.889 317 P CB 0.022 31.711 31.700 -0.018 0.000 0.790 318 A N -0.445 122.347 122.820 -0.046 0.000 1.986 318 A HA -0.148 4.196 4.320 0.040 0.000 0.220 318 A C 2.496 180.028 177.584 -0.086 0.000 1.171 318 A CA 2.064 54.068 52.037 -0.055 0.000 0.640 318 A CB -1.640 17.331 19.000 -0.048 0.000 0.811 318 A HN 0.115 nan 8.150 nan 0.000 0.451 319 V N -0.167 119.664 119.914 -0.138 0.000 2.346 319 V HA -0.183 3.961 4.120 0.040 0.000 0.244 319 V C 2.364 178.185 176.094 -0.456 0.000 1.037 319 V CA 1.702 63.833 62.300 -0.283 0.000 1.029 319 V CB -0.566 31.074 31.823 -0.306 0.000 0.663 319 V HN 0.575 nan 8.190 nan 0.000 0.454 320 I N -0.022 120.382 120.570 -0.278 0.000 2.264 320 I HA -0.295 3.899 4.170 0.040 0.000 0.248 320 I C 2.627 178.867 176.117 0.205 0.000 1.111 320 I CA 1.458 62.721 61.300 -0.061 0.000 1.382 320 I CB -0.333 37.733 38.000 0.109 0.000 1.060 320 I HN 0.349 nan 8.210 nan 0.000 0.418 321 Q N 1.355 121.214 119.800 0.098 0.000 2.030 321 Q HA -0.262 4.102 4.340 0.040 0.000 0.204 321 Q C 1.730 177.900 176.000 0.283 0.000 0.986 321 Q CA 2.088 57.992 55.803 0.168 0.000 0.843 321 Q CB -0.277 28.480 28.738 0.032 0.000 0.904 321 Q HN 0.386 nan 8.270 nan 0.000 0.420 322 D N -0.949 119.524 120.400 0.122 0.000 2.158 322 D HA -0.199 4.465 4.640 0.040 0.000 0.197 322 D C 1.765 178.344 176.300 0.464 0.000 0.995 322 D CA 1.262 55.380 54.000 0.197 0.000 0.846 322 D CB -0.359 40.500 40.800 0.099 0.000 0.941 322 D HN 0.498 nan 8.370 nan 0.000 0.456 323 Y N -0.617 119.896 120.300 0.355 0.000 2.145 323 Y HA -0.224 4.350 4.550 0.040 0.000 0.286 323 Y C 2.374 178.511 175.900 0.395 0.000 1.145 323 Y CA 0.284 58.607 58.100 0.373 0.000 1.148 323 Y CB -0.325 38.278 38.460 0.239 0.000 0.981 323 Y HN -0.078 nan 8.280 nan 0.000 0.507 324 F N -0.754 119.465 119.950 0.449 0.000 2.216 324 F HA -0.232 4.319 4.527 0.040 0.000 0.300 324 F C 2.294 178.258 175.800 0.273 0.000 1.085 324 F CA 1.434 59.629 58.000 0.324 0.000 1.326 324 F CB -0.605 38.534 39.000 0.232 0.000 1.027 324 F HN 0.218 nan 8.300 nan 0.000 0.497 325 H N -1.712 117.587 119.070 0.381 0.000 2.547 325 H HA 0.179 4.758 4.556 0.039 0.000 0.272 325 H C 1.898 177.355 175.328 0.215 0.000 0.989 325 H CA 0.841 57.041 56.048 0.253 0.000 1.214 325 H CB 0.249 30.125 29.762 0.191 0.000 1.389 325 H HN 0.308 nan 8.280 nan 0.000 0.577 326 A N -0.372 122.669 122.820 0.368 0.000 2.127 326 A HA 0.176 4.520 4.320 0.040 0.000 0.204 326 A C 0.142 177.766 177.584 0.067 0.000 1.243 326 A CA -0.082 52.075 52.037 0.201 0.000 0.887 326 A CB 0.373 19.492 19.000 0.198 0.000 0.933 326 A HN 0.097 nan 8.150 nan 0.000 0.479 327 Y N 0.000 120.395 120.300 0.158 0.000 2.660 327 Y HA 0.000 4.575 4.550 0.042 0.000 0.201 327 Y CA 0.000 58.182 58.100 0.137 0.000 1.940 327 Y CB 0.000 38.539 38.460 0.131 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758