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 3k2e_1_A DATA FIRST_RESID 2 DATA SEQUENCE RTGMLMEGKK GVIIGVANDK SLAWGIAKAV CAQGAEVALT YLSETFKKRV DATA SEQUENCE DPLAESLGVK LTVPCDVSDA ESVDNMFKVL AEEWGSLDFV VHAVAFSDKN DATA SEQUENCE ELKGRYVDTS LGNFLTSMHI SCYSFTYIAS KAEPLMTNGG SILTLSYYGA DATA SEQUENCE EKVVPHYNVM GVCKAALEAS VKYLAVDLGK QQIRVNAISA GPVRTLASSG DATA SEQUENCE ISDFHYILTW NKYNSPLRRN TTLDDVGGAA LYLLSDLGRG TTGETVHVDC DATA SEQUENCE GYHVVGMKSV 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.291 176.300 -0.015 0.000 0.893 2 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 2 R CB 0.000 30.292 30.300 -0.013 0.000 0.687 3 T N -2.420 112.121 114.554 -0.021 0.000 3.040 3 T HA 0.572 4.922 4.350 0.001 0.000 0.266 3 T C 0.898 175.586 174.700 -0.020 0.000 1.005 3 T CA 0.787 62.876 62.100 -0.018 0.000 0.906 3 T CB 0.615 69.471 68.868 -0.020 0.000 1.082 3 T HN 2.087 nan 8.240 nan 0.000 0.531 4 G N 0.565 109.350 108.800 -0.023 0.000 2.554 4 G HA2 0.534 4.495 3.960 0.001 0.000 0.306 4 G HA3 0.534 4.495 3.960 0.001 0.000 0.306 4 G C -0.764 174.121 174.900 -0.026 0.000 1.320 4 G CA -0.792 44.294 45.100 -0.023 0.000 0.800 4 G HN 0.161 nan 8.290 nan 0.000 0.481 5 M N 0.714 120.299 119.600 -0.025 0.000 2.504 5 M HA 0.328 4.808 4.480 0.001 0.000 0.370 5 M C 1.496 177.777 176.300 -0.032 0.000 1.110 5 M CA 0.019 55.303 55.300 -0.026 0.000 0.938 5 M CB 0.679 33.266 32.600 -0.021 0.000 1.460 5 M HN 0.309 nan 8.290 nan 0.000 0.535 6 L N 0.441 121.641 121.223 -0.037 0.000 2.187 6 L HA -0.106 4.234 4.340 0.001 0.000 0.213 6 L C 1.710 178.546 176.870 -0.058 0.000 1.100 6 L CA 1.037 55.851 54.840 -0.043 0.000 0.765 6 L CB -0.052 41.980 42.059 -0.046 0.000 0.904 6 L HN 0.486 nan 8.230 nan 0.000 0.437 7 M N -1.037 118.523 119.600 -0.065 0.000 2.484 7 M HA 0.148 4.628 4.480 0.001 0.000 0.307 7 M C 0.185 176.463 176.300 -0.037 0.000 1.149 7 M CA -0.134 55.122 55.300 -0.073 0.000 0.972 7 M CB -0.177 32.352 32.600 -0.118 0.000 1.400 7 M HN -0.064 nan 8.290 nan 0.000 0.508 8 E N 1.107 121.286 120.200 -0.034 0.000 2.417 8 E HA 0.322 4.672 4.350 0.001 0.000 0.261 8 E C 1.277 177.858 176.600 -0.032 0.000 1.000 8 E CA 1.497 57.879 56.400 -0.030 0.000 0.919 8 E CB 0.172 29.856 29.700 -0.027 0.000 0.955 8 E HN 0.599 nan 8.360 nan 0.000 0.455 9 G N 4.133 112.907 108.800 -0.043 0.000 2.176 9 G HA2 -0.300 3.661 3.960 0.001 0.000 0.253 9 G HA3 -0.300 3.661 3.960 0.001 0.000 0.253 9 G C -0.078 174.782 174.900 -0.067 0.000 0.979 9 G CA 0.402 45.467 45.100 -0.059 0.000 0.641 9 G HN 0.492 nan 8.290 nan 0.000 0.530 10 K N 0.892 121.277 120.400 -0.026 0.000 2.211 10 K HA 0.476 4.796 4.320 0.001 0.000 0.275 10 K C 0.023 176.627 176.600 0.007 0.000 1.024 10 K CA -0.426 55.889 56.287 0.046 0.000 0.887 10 K CB 1.135 33.721 32.500 0.143 0.000 1.084 10 K HN 0.208 nan 8.250 nan 0.000 0.463 11 K N 1.306 121.572 120.400 -0.222 0.000 2.182 11 K HA 0.589 4.909 4.320 0.001 0.000 0.262 11 K C -0.156 175.978 176.600 -0.777 0.000 0.957 11 K CA -0.912 54.966 56.287 -0.681 0.000 0.842 11 K CB 1.969 33.754 32.500 -1.192 0.000 1.099 11 K HN 0.735 nan 8.250 nan 0.000 0.438 12 G N 0.324 108.525 108.800 -0.997 0.000 2.673 12 G HA2 0.414 4.375 3.960 0.001 0.000 0.292 12 G HA3 0.414 4.375 3.960 0.001 0.000 0.292 12 G C -1.945 172.688 174.900 -0.445 0.000 1.450 12 G CA -0.554 43.697 45.100 -1.415 0.000 0.837 12 G HN 0.377 nan 8.290 nan 0.000 0.505 13 V N 1.343 121.102 119.914 -0.259 0.000 2.459 13 V HA 0.748 4.869 4.120 0.001 0.000 0.295 13 V C -0.553 175.555 176.094 0.023 0.000 1.029 13 V CA -0.942 61.317 62.300 -0.067 0.000 0.874 13 V CB 1.131 32.857 31.823 -0.162 0.000 0.985 13 V HN 0.572 nan 8.190 nan 0.000 0.438 14 I N 7.565 128.181 120.570 0.077 0.000 2.362 14 I HA 0.461 4.631 4.170 0.001 0.000 0.289 14 I C -0.539 175.620 176.117 0.070 0.000 0.994 14 I CA -0.403 60.969 61.300 0.121 0.000 1.158 14 I CB 1.717 39.810 38.000 0.154 0.000 1.315 14 I HN 0.457 nan 8.210 nan 0.000 0.451 15 I N 5.840 126.449 120.570 0.065 0.000 2.328 15 I HA 0.489 4.659 4.170 0.001 0.000 0.287 15 I C 0.836 176.948 176.117 -0.009 0.000 1.012 15 I CA -0.035 61.277 61.300 0.019 0.000 1.195 15 I CB 1.322 39.342 38.000 0.034 0.000 1.350 15 I HN 0.916 nan 8.210 nan 0.000 0.464 16 G N 4.122 112.921 108.800 -0.003 0.000 2.200 16 G HA2 -0.139 3.822 3.960 0.001 0.000 0.145 16 G HA3 -0.139 3.822 3.960 0.001 0.000 0.145 16 G C -0.219 174.702 174.900 0.035 0.000 1.021 16 G CA -0.749 44.343 45.100 -0.014 0.000 0.720 16 G HN 0.376 nan 8.290 nan 0.000 0.494 17 V N 1.769 121.731 119.914 0.080 0.000 2.356 17 V HA 0.584 4.704 4.120 0.001 0.000 0.258 17 V C 1.211 177.369 176.094 0.106 0.000 1.065 17 V CA 0.861 63.246 62.300 0.141 0.000 0.935 17 V CB 0.760 32.716 31.823 0.221 0.000 1.061 17 V HN 0.737 nan 8.190 nan 0.000 0.484 18 A N 4.970 127.828 122.820 0.065 0.000 2.288 18 A HA 0.376 4.696 4.320 0.001 0.000 0.216 18 A C 0.694 178.286 177.584 0.013 0.000 1.199 18 A CA 0.478 52.538 52.037 0.038 0.000 0.891 18 A CB -0.018 18.980 19.000 -0.003 0.000 0.923 18 A HN 0.869 nan 8.150 nan 0.000 0.500 19 N N -1.590 117.093 118.700 -0.028 0.000 3.277 19 N HA 0.286 5.026 4.740 0.001 0.000 0.278 19 N C -1.085 174.221 175.510 -0.340 0.000 1.544 19 N CA -0.036 52.927 53.050 -0.145 0.000 0.869 19 N CB 0.222 38.647 38.487 -0.104 0.000 1.584 19 N HN -0.111 nan 8.380 nan 0.000 0.564 20 D N -1.371 118.665 120.400 -0.607 0.000 2.358 20 D HA 0.141 4.782 4.640 0.001 0.000 0.224 20 D C -0.011 175.904 176.300 -0.643 0.000 1.123 20 D CA 0.001 53.216 54.000 -1.308 0.000 0.833 20 D CB 0.084 40.055 40.800 -1.382 0.000 0.946 20 D HN 0.413 nan 8.370 nan 0.000 0.505 21 K N 0.041 120.305 120.400 -0.228 0.000 2.373 21 K HA 0.114 4.434 4.320 0.001 0.000 0.200 21 K C 0.784 177.418 176.600 0.057 0.000 1.054 21 K CA 0.005 56.264 56.287 -0.045 0.000 1.065 21 K CB 0.906 33.375 32.500 -0.052 0.000 0.886 21 K HN 0.242 nan 8.250 nan 0.000 0.546 22 S N 0.240 116.001 115.700 0.102 0.000 2.652 22 S HA 0.313 4.783 4.470 0.001 0.000 0.270 22 S C 1.493 176.180 174.600 0.144 0.000 1.243 22 S CA -0.710 57.551 58.200 0.101 0.000 0.999 22 S CB 1.051 64.305 63.200 0.090 0.000 0.973 22 S HN 0.036 nan 8.310 nan 0.000 0.544 23 L N 0.904 122.171 121.223 0.074 0.000 2.079 23 L HA -0.144 4.196 4.340 0.001 0.000 0.210 23 L C 3.012 179.927 176.870 0.074 0.000 1.081 23 L CA 1.726 56.602 54.840 0.059 0.000 0.752 23 L CB -1.145 40.927 42.059 0.022 0.000 0.896 23 L HN 0.952 nan 8.230 nan 0.000 0.433 24 A N -0.359 122.516 122.820 0.091 0.000 1.933 24 A HA -0.260 4.061 4.320 0.001 0.000 0.218 24 A C 2.165 179.834 177.584 0.141 0.000 1.175 24 A CA 1.362 53.456 52.037 0.096 0.000 0.628 24 A CB -0.923 18.129 19.000 0.087 0.000 0.814 24 A HN 0.712 nan 8.150 nan 0.000 0.444 25 W N 0.893 122.203 121.300 0.016 0.000 2.379 25 W HA -0.128 4.533 4.660 0.001 0.000 0.307 25 W C 1.921 178.452 176.519 0.019 0.000 1.200 25 W CA 1.616 58.974 57.345 0.021 0.000 1.297 25 W CB -0.647 28.823 29.460 0.016 0.000 1.140 25 W HN 0.340 nan 8.180 nan 0.000 0.507 26 G N 1.450 110.241 108.800 -0.015 0.000 2.442 26 G HA2 -0.284 3.677 3.960 0.001 0.000 0.219 26 G HA3 -0.284 3.677 3.960 0.001 0.000 0.219 26 G C 1.590 176.386 174.900 -0.174 0.000 1.141 26 G CA 1.402 46.425 45.100 -0.129 0.000 0.763 26 G HN 0.340 nan 8.290 nan 0.000 0.554 27 I N 1.186 121.696 120.570 -0.100 0.000 2.202 27 I HA -0.115 4.055 4.170 0.001 0.000 0.242 27 I C 3.292 179.333 176.117 -0.128 0.000 1.091 27 I CA 0.878 62.126 61.300 -0.087 0.000 1.368 27 I CB -0.246 37.740 38.000 -0.022 0.000 1.058 27 I HN 0.235 nan 8.210 nan 0.000 0.410 28 A N 0.842 123.573 122.820 -0.149 0.000 1.883 28 A HA -0.281 4.039 4.320 0.001 0.000 0.217 28 A C 2.397 179.805 177.584 -0.294 0.000 1.186 28 A CA 2.064 54.005 52.037 -0.160 0.000 0.624 28 A CB -0.577 18.347 19.000 -0.128 0.000 0.822 28 A HN 0.355 nan 8.150 nan 0.000 0.444 29 K N -0.431 119.644 120.400 -0.543 0.000 2.026 29 K HA -0.093 4.228 4.320 0.001 0.000 0.208 29 K C 2.185 178.622 176.600 -0.272 0.000 1.048 29 K CA 1.262 57.235 56.287 -0.523 0.000 0.929 29 K CB -0.342 31.705 32.500 -0.754 0.000 0.713 29 K HN 0.366 nan 8.250 nan 0.000 0.439 30 A N 0.867 123.554 122.820 -0.222 0.000 1.877 30 A HA -0.132 4.189 4.320 0.001 0.000 0.216 30 A C 2.256 179.762 177.584 -0.130 0.000 1.186 30 A CA 1.952 53.902 52.037 -0.145 0.000 0.620 30 A CB -0.857 18.072 19.000 -0.119 0.000 0.822 30 A HN 0.316 nan 8.150 nan 0.000 0.443 31 V N -2.834 116.996 119.914 -0.139 0.000 2.453 31 V HA -0.197 3.923 4.120 0.001 0.000 0.247 31 V C 2.285 178.333 176.094 -0.077 0.000 1.048 31 V CA 1.714 63.931 62.300 -0.138 0.000 1.049 31 V CB -1.676 30.021 31.823 -0.211 0.000 0.672 31 V HN 0.538 nan 8.190 nan 0.000 0.457 32 C N 1.371 120.632 119.300 -0.065 0.000 2.429 32 C HA 0.077 4.537 4.460 0.001 0.000 0.277 32 C C 3.336 178.296 174.990 -0.051 0.000 1.262 32 C CA 1.147 60.141 59.018 -0.041 0.000 1.733 32 C CB -1.573 26.135 27.740 -0.053 0.000 2.010 32 C HN 0.713 nan 8.230 nan 0.000 0.483 33 A N -0.432 122.343 122.820 -0.075 0.000 2.024 33 A HA -0.185 4.135 4.320 0.001 0.000 0.220 33 A C 1.950 179.505 177.584 -0.049 0.000 1.164 33 A CA 1.520 53.521 52.037 -0.060 0.000 0.643 33 A CB -0.328 18.631 19.000 -0.070 0.000 0.806 33 A HN 0.694 nan 8.150 nan 0.000 0.451 34 Q N -1.559 118.207 119.800 -0.057 0.000 2.204 34 Q HA 0.263 4.603 4.340 0.001 0.000 0.209 34 Q C 0.961 176.935 176.000 -0.044 0.000 0.861 34 Q CA 0.624 56.395 55.803 -0.052 0.000 0.971 34 Q CB 0.366 29.062 28.738 -0.069 0.000 1.095 34 Q HN 0.944 nan 8.270 nan 0.000 0.486 35 G N 0.507 109.287 108.800 -0.033 0.000 2.157 35 G HA2 -0.262 3.699 3.960 0.001 0.000 0.239 35 G HA3 -0.262 3.699 3.960 0.001 0.000 0.239 35 G C 0.394 175.286 174.900 -0.014 0.000 0.982 35 G CA 0.014 45.100 45.100 -0.023 0.000 0.650 35 G HN 0.557 nan 8.290 nan 0.000 0.527 36 A N -0.030 122.790 122.820 0.000 0.000 2.425 36 A HA 0.577 4.898 4.320 0.001 0.000 0.242 36 A C 0.469 178.080 177.584 0.046 0.000 1.077 36 A CA 0.824 52.896 52.037 0.059 0.000 0.781 36 A CB 0.385 19.472 19.000 0.144 0.000 1.020 36 A HN 0.768 nan 8.150 nan 0.000 0.494 37 E N 1.484 121.680 120.200 -0.006 0.000 2.109 37 E HA 0.503 4.854 4.350 0.001 0.000 0.278 37 E C -1.373 175.200 176.600 -0.045 0.000 0.954 37 E CA -0.380 55.975 56.400 -0.076 0.000 0.779 37 E CB 0.864 30.401 29.700 -0.271 0.000 1.093 37 E HN 0.370 nan 8.360 nan 0.000 0.401 38 V N 3.185 123.182 119.914 0.137 0.000 2.628 38 V HA 0.661 4.781 4.120 0.001 0.000 0.306 38 V C -0.253 176.036 176.094 0.324 0.000 1.045 38 V CA -0.719 61.716 62.300 0.225 0.000 0.905 38 V CB 1.672 33.613 31.823 0.196 0.000 0.997 38 V HN 0.821 nan 8.190 nan 0.000 0.436 39 A N 5.538 128.560 122.820 0.337 0.000 2.304 39 A HA 0.863 5.183 4.320 0.001 0.000 0.323 39 A C -0.858 176.766 177.584 0.066 0.000 1.195 39 A CA -0.486 51.621 52.037 0.117 0.000 0.826 39 A CB 0.616 19.520 19.000 -0.161 0.000 1.184 39 A HN 0.779 nan 8.150 nan 0.000 0.496 40 L N 2.189 123.455 121.223 0.071 0.000 2.317 40 L HA 0.540 4.881 4.340 0.001 0.000 0.281 40 L C 0.786 177.693 176.870 0.061 0.000 1.024 40 L CA -0.653 54.238 54.840 0.085 0.000 0.810 40 L CB 2.179 44.322 42.059 0.139 0.000 1.240 40 L HN 0.902 nan 8.230 nan 0.000 0.427 41 T N -1.077 113.489 114.554 0.021 0.000 2.934 41 T HA 0.603 4.953 4.350 0.001 0.000 0.283 41 T C -0.694 174.043 174.700 0.062 0.000 1.005 41 T CA -0.503 61.567 62.100 -0.051 0.000 1.041 41 T CB 1.409 70.204 68.868 -0.122 0.000 1.042 41 T HN 0.454 nan 8.240 nan 0.000 0.505 42 Y N 0.377 120.670 120.300 -0.013 0.000 2.553 42 Y HA 0.657 5.208 4.550 0.000 0.000 0.347 42 Y C 0.579 176.469 175.900 -0.016 0.000 1.019 42 Y CA -1.727 56.373 58.100 0.001 0.000 1.032 42 Y CB 0.952 39.446 38.460 0.056 0.000 1.284 42 Y HN 0.509 nan 8.280 nan 0.000 0.466 43 L N 1.840 123.087 121.223 0.039 0.000 2.046 43 L HA 0.089 4.430 4.340 0.001 0.000 0.208 43 L C 0.396 177.293 176.870 0.045 0.000 1.077 43 L CA 2.021 56.814 54.840 -0.078 0.000 0.747 43 L CB -0.498 41.377 42.059 -0.306 0.000 0.896 43 L HN 0.950 nan 8.230 nan 0.000 0.432 44 S N -4.704 111.189 115.700 0.322 0.000 2.636 44 S HA 0.485 4.955 4.470 0.001 0.000 0.266 44 S C 0.772 175.659 174.600 0.478 0.000 1.147 44 S CA -0.215 58.176 58.200 0.318 0.000 0.815 44 S CB 0.752 64.113 63.200 0.269 0.000 1.119 44 S HN 0.085 nan 8.310 nan 0.000 0.470 45 E N 0.905 121.292 120.200 0.312 0.000 2.114 45 E HA -0.154 4.196 4.350 0.001 0.000 0.199 45 E C 1.775 178.422 176.600 0.078 0.000 1.008 45 E CA 2.650 59.174 56.400 0.207 0.000 0.810 45 E CB -2.113 27.652 29.700 0.108 0.000 0.739 45 E HN 0.799 nan 8.360 nan 0.000 0.456 46 T N -0.163 114.413 114.554 0.037 0.000 2.685 46 T HA -0.149 4.201 4.350 0.001 0.000 0.268 46 T C 1.441 175.931 174.700 -0.350 0.000 1.034 46 T CA 1.641 63.616 62.100 -0.208 0.000 1.149 46 T CB -0.410 68.219 68.868 -0.399 0.000 0.860 46 T HN 0.546 nan 8.240 nan 0.000 0.449 47 F N 0.546 120.513 119.950 0.029 0.000 2.727 47 F HA 0.376 4.904 4.527 0.000 0.000 0.302 47 F C 1.976 177.705 175.800 -0.118 0.000 1.097 47 F CA -0.412 57.591 58.000 0.005 0.000 1.330 47 F CB -0.066 38.980 39.000 0.077 0.000 1.084 47 F HN -0.013 nan 8.300 nan 0.000 0.578 48 K N 1.681 121.974 120.400 -0.178 0.000 2.063 48 K HA -0.255 4.065 4.320 0.001 0.000 0.208 48 K C 2.558 178.986 176.600 -0.286 0.000 1.048 48 K CA 1.965 57.884 56.287 -0.612 0.000 0.928 48 K CB -0.136 31.941 32.500 -0.706 0.000 0.713 48 K HN 0.226 nan 8.250 nan 0.000 0.442 49 K N 0.423 120.722 120.400 -0.169 0.000 2.152 49 K HA -0.188 4.133 4.320 0.001 0.000 0.206 49 K C 2.331 178.891 176.600 -0.066 0.000 1.048 49 K CA 2.096 58.318 56.287 -0.108 0.000 0.933 49 K CB -1.417 31.025 32.500 -0.097 0.000 0.721 49 K HN 0.526 nan 8.250 nan 0.000 0.447 50 R N 0.111 120.595 120.500 -0.026 0.000 2.090 50 R HA 0.206 4.546 4.340 0.001 0.000 0.228 50 R C 2.569 178.875 176.300 0.010 0.000 1.110 50 R CA 1.509 57.620 56.100 0.018 0.000 0.973 50 R CB -1.251 29.118 30.300 0.114 0.000 0.869 50 R HN 0.453 nan 8.270 nan 0.000 0.440 51 V N 1.128 121.046 119.914 0.007 0.000 2.535 51 V HA -0.124 3.996 4.120 0.001 0.000 0.246 51 V C 1.456 177.559 176.094 0.015 0.000 1.045 51 V CA 1.805 64.124 62.300 0.033 0.000 1.058 51 V CB -0.116 31.752 31.823 0.074 0.000 0.689 51 V HN 0.557 nan 8.190 nan 0.000 0.461 52 D N 0.672 121.046 120.400 -0.042 0.000 2.126 52 D HA -0.143 4.497 4.640 0.001 0.000 0.190 52 D C -0.321 175.987 176.300 0.013 0.000 1.001 52 D CA 2.269 56.253 54.000 -0.025 0.000 0.841 52 D CB -1.739 39.026 40.800 -0.057 0.000 0.949 52 D HN 0.437 nan 8.370 nan 0.000 0.446 53 P HA -0.069 nan 4.420 nan 0.000 0.218 53 P C 1.974 179.302 177.300 0.048 0.000 1.149 53 P CA 0.792 63.900 63.100 0.013 0.000 0.817 53 P CB -0.061 31.630 31.700 -0.016 0.000 0.785 54 L N -0.484 120.772 121.223 0.055 0.000 2.027 54 L HA -0.129 4.212 4.340 0.001 0.000 0.206 54 L C 2.775 179.811 176.870 0.277 0.000 1.074 54 L CA 1.662 56.592 54.840 0.150 0.000 0.745 54 L CB -1.439 40.696 42.059 0.128 0.000 0.898 54 L HN -0.069 nan 8.230 nan 0.000 0.433 55 A N 0.425 123.355 122.820 0.184 0.000 1.865 55 A HA -0.280 4.040 4.320 0.001 0.000 0.217 55 A C 2.442 180.102 177.584 0.127 0.000 1.191 55 A CA 2.439 54.569 52.037 0.155 0.000 0.623 55 A CB -1.056 18.012 19.000 0.113 0.000 0.826 55 A HN 0.435 nan 8.150 nan 0.000 0.444 56 E N -0.088 120.170 120.200 0.098 0.000 2.058 56 E HA -0.238 4.112 4.350 0.001 0.000 0.194 56 E C 2.320 178.978 176.600 0.097 0.000 0.997 56 E CA 2.468 58.915 56.400 0.078 0.000 0.801 56 E CB -1.345 28.387 29.700 0.054 0.000 0.746 56 E HN 1.120 nan 8.360 nan 0.000 0.450 57 S N -0.124 115.655 115.700 0.132 0.000 2.423 57 S HA 0.010 4.480 4.470 0.001 0.000 0.231 57 S C 2.059 176.754 174.600 0.159 0.000 1.014 57 S CA 1.245 59.539 58.200 0.156 0.000 0.965 57 S CB -0.240 63.086 63.200 0.210 0.000 0.785 57 S HN 0.476 nan 8.310 nan 0.000 0.495 58 L N 0.697 122.017 121.223 0.162 0.000 2.558 58 L HA 0.299 4.639 4.340 0.001 0.000 0.225 58 L C 1.886 178.790 176.870 0.057 0.000 1.128 58 L CA 0.417 55.303 54.840 0.075 0.000 0.868 58 L CB -0.525 41.562 42.059 0.047 0.000 1.006 58 L HN 0.622 nan 8.230 nan 0.000 0.454 59 G N 0.232 109.075 108.800 0.073 0.000 2.136 59 G HA2 -0.243 3.717 3.960 0.001 0.000 0.242 59 G HA3 -0.243 3.717 3.960 0.001 0.000 0.242 59 G C 0.206 175.149 174.900 0.072 0.000 0.989 59 G CA 0.033 45.169 45.100 0.061 0.000 0.682 59 G HN 0.096 nan 8.290 nan 0.000 0.522 60 V N 0.183 120.150 119.914 0.088 0.000 2.555 60 V HA 0.581 4.701 4.120 0.001 0.000 0.286 60 V C 1.416 177.569 176.094 0.098 0.000 1.044 60 V CA 1.512 63.875 62.300 0.105 0.000 1.026 60 V CB 1.107 33.002 31.823 0.119 0.000 0.981 60 V HN 0.712 nan 8.190 nan 0.000 0.480 61 K N 4.269 124.734 120.400 0.108 0.000 2.360 61 K HA 0.415 4.735 4.320 0.001 0.000 0.196 61 K C 0.084 176.732 176.600 0.080 0.000 1.049 61 K CA 0.135 56.475 56.287 0.089 0.000 1.049 61 K CB 0.366 32.922 32.500 0.093 0.000 0.881 61 K HN 0.475 nan 8.250 nan 0.000 0.542 62 L N 2.362 123.638 121.223 0.089 0.000 2.342 62 L HA 0.519 4.859 4.340 0.001 0.000 0.276 62 L C -0.407 176.484 176.870 0.034 0.000 0.997 62 L CA -0.254 54.603 54.840 0.028 0.000 0.838 62 L CB 1.710 43.744 42.059 -0.041 0.000 1.224 62 L HN 0.279 nan 8.230 nan 0.000 0.416 63 T N 2.240 116.834 114.554 0.068 0.000 2.856 63 T HA 0.883 5.233 4.350 0.001 0.000 0.283 63 T C -0.678 174.120 174.700 0.162 0.000 1.008 63 T CA -0.699 61.492 62.100 0.152 0.000 0.997 63 T CB 1.706 70.717 68.868 0.238 0.000 0.992 63 T HN 0.337 nan 8.240 nan 0.000 0.454 64 V N 2.958 122.892 119.914 0.033 0.000 2.760 64 V HA 0.557 4.678 4.120 0.001 0.000 0.309 64 V C -2.606 173.107 176.094 -0.635 0.000 1.077 64 V CA -2.417 59.763 62.300 -0.200 0.000 0.910 64 V CB 2.033 33.717 31.823 -0.231 0.000 1.008 64 V HN 0.800 nan 8.190 nan 0.000 0.424 65 P HA 0.272 nan 4.420 nan 0.000 0.271 65 P C -0.670 176.371 177.300 -0.431 0.000 1.216 65 P CA -0.145 62.434 63.100 -0.869 0.000 0.776 65 P CB 0.765 32.186 31.700 -0.466 0.000 0.881 66 C N 3.260 122.358 119.300 -0.338 0.000 2.928 66 C HA 0.301 4.762 4.460 0.001 0.000 0.396 66 C C -1.459 173.452 174.990 -0.132 0.000 1.052 66 C CA -0.469 58.439 59.018 -0.184 0.000 1.251 66 C CB 0.278 27.921 27.740 -0.163 0.000 1.684 66 C HN 0.587 nan 8.230 nan 0.000 0.501 67 D N 3.434 123.777 120.400 -0.094 0.000 2.414 67 D HA 0.283 4.923 4.640 0.001 0.000 0.232 67 D C 1.131 177.391 176.300 -0.066 0.000 1.070 67 D CA -0.249 53.697 54.000 -0.090 0.000 0.839 67 D CB 1.834 42.585 40.800 -0.083 0.000 1.079 67 D HN 0.642 nan 8.370 nan 0.000 0.521 68 V N 2.254 122.131 119.914 -0.061 0.000 3.141 68 V HA -0.067 4.054 4.120 0.001 0.000 0.265 68 V C 1.570 177.617 176.094 -0.079 0.000 1.126 68 V CA 1.660 63.954 62.300 -0.011 0.000 1.141 68 V CB -0.793 31.059 31.823 0.048 0.000 0.743 68 V HN 0.500 nan 8.190 nan 0.000 0.492 69 S N -0.563 115.029 115.700 -0.179 0.000 2.558 69 S HA 0.035 4.505 4.470 0.001 0.000 0.217 69 S C 0.718 175.276 174.600 -0.071 0.000 0.975 69 S CA 0.446 58.462 58.200 -0.306 0.000 0.912 69 S CB -0.338 62.633 63.200 -0.382 0.000 0.776 69 S HN 0.683 nan 8.310 nan 0.000 0.526 70 D N 1.079 121.446 120.400 -0.054 0.000 2.441 70 D HA 0.637 5.277 4.640 0.001 0.000 0.231 70 D C 0.962 177.237 176.300 -0.042 0.000 1.073 70 D CA -0.167 53.815 54.000 -0.030 0.000 0.850 70 D CB 1.391 42.172 40.800 -0.031 0.000 1.062 70 D HN 0.091 nan 8.370 nan 0.000 0.524 71 A N 4.217 126.979 122.820 -0.096 0.000 1.948 71 A HA -0.199 4.121 4.320 0.001 0.000 0.220 71 A C 1.820 179.422 177.584 0.030 0.000 1.177 71 A CA 1.265 53.196 52.037 -0.177 0.000 0.636 71 A CB -0.362 18.464 19.000 -0.290 0.000 0.815 71 A HN 0.647 nan 8.150 nan 0.000 0.449 72 E N -0.020 120.195 120.200 0.026 0.000 2.150 72 E HA -0.136 4.214 4.350 0.001 0.000 0.193 72 E C 2.184 178.815 176.600 0.051 0.000 0.985 72 E CA 1.250 57.681 56.400 0.050 0.000 0.814 72 E CB -0.213 29.503 29.700 0.026 0.000 0.752 72 E HN 0.521 nan 8.360 nan 0.000 0.466 73 S N -0.388 115.329 115.700 0.028 0.000 2.355 73 S HA -0.088 4.383 4.470 0.001 0.000 0.222 73 S C 2.113 176.739 174.600 0.043 0.000 1.031 73 S CA 1.200 59.405 58.200 0.007 0.000 0.993 73 S CB -0.146 63.040 63.200 -0.023 0.000 0.859 73 S HN 0.169 nan 8.310 nan 0.000 0.453 74 V N 2.430 122.411 119.914 0.112 0.000 2.295 74 V HA -0.149 3.971 4.120 0.001 0.000 0.246 74 V C 2.266 178.558 176.094 0.329 0.000 1.049 74 V CA 2.173 64.618 62.300 0.243 0.000 1.024 74 V CB -0.832 31.224 31.823 0.388 0.000 0.648 74 V HN 0.461 nan 8.190 nan 0.000 0.447 75 D N 0.158 120.729 120.400 0.284 0.000 2.104 75 D HA -0.193 4.448 4.640 0.001 0.000 0.194 75 D C 2.037 178.431 176.300 0.157 0.000 0.994 75 D CA 1.797 55.934 54.000 0.229 0.000 0.830 75 D CB -0.568 40.333 40.800 0.169 0.000 0.959 75 D HN 0.516 nan 8.370 nan 0.000 0.452 76 N N -0.027 118.726 118.700 0.089 0.000 2.104 76 N HA -0.160 4.580 4.740 0.001 0.000 0.190 76 N C 1.713 177.215 175.510 -0.013 0.000 1.024 76 N CA 0.974 54.041 53.050 0.028 0.000 0.853 76 N CB -0.165 38.321 38.487 -0.002 0.000 1.008 76 N HN 0.015 nan 8.380 nan 0.000 0.424 77 M N -0.708 118.870 119.600 -0.037 0.000 2.086 77 M HA -0.116 4.364 4.480 0.001 0.000 0.261 77 M C 1.133 177.287 176.300 -0.244 0.000 1.067 77 M CA 1.472 56.663 55.300 -0.181 0.000 1.116 77 M CB -0.612 31.837 32.600 -0.252 0.000 1.348 77 M HN 0.188 nan 8.290 nan 0.000 0.407 78 F N 0.796 120.705 119.950 -0.068 0.000 2.234 78 F HA -0.171 4.356 4.527 0.000 0.000 0.299 78 F C 2.565 178.317 175.800 -0.080 0.000 1.087 78 F CA 1.566 59.521 58.000 -0.075 0.000 1.340 78 F CB -0.638 38.329 39.000 -0.054 0.000 1.031 78 F HN 0.213 nan 8.300 nan 0.000 0.500 79 K N 0.495 120.954 120.400 0.097 0.000 2.026 79 K HA -0.155 4.166 4.320 0.001 0.000 0.208 79 K C 2.026 178.603 176.600 -0.038 0.000 1.048 79 K CA 1.617 57.922 56.287 0.030 0.000 0.929 79 K CB -0.336 32.177 32.500 0.022 0.000 0.713 79 K HN 0.106 nan 8.250 nan 0.000 0.439 80 V N 1.939 121.796 119.914 -0.095 0.000 2.343 80 V HA -0.262 3.858 4.120 0.001 0.000 0.247 80 V C 2.348 178.287 176.094 -0.258 0.000 1.051 80 V CA 1.645 63.847 62.300 -0.163 0.000 1.036 80 V CB -0.378 31.329 31.823 -0.193 0.000 0.654 80 V HN 0.330 nan 8.190 nan 0.000 0.451 81 L N -0.009 121.027 121.223 -0.312 0.000 2.093 81 L HA -0.131 4.209 4.340 0.001 0.000 0.208 81 L C 2.756 179.520 176.870 -0.176 0.000 1.085 81 L CA 1.464 56.040 54.840 -0.440 0.000 0.755 81 L CB -0.863 40.959 42.059 -0.395 0.000 0.904 81 L HN 0.359 nan 8.230 nan 0.000 0.435 82 A N 0.158 122.954 122.820 -0.039 0.000 1.902 82 A HA -0.233 4.087 4.320 0.001 0.000 0.217 82 A C 2.175 179.768 177.584 0.015 0.000 1.181 82 A CA 1.795 53.852 52.037 0.033 0.000 0.623 82 A CB -0.443 18.584 19.000 0.045 0.000 0.818 82 A HN 0.449 nan 8.150 nan 0.000 0.443 83 E N -0.607 119.575 120.200 -0.030 0.000 2.072 83 E HA -0.155 4.195 4.350 0.001 0.000 0.191 83 E C 2.021 178.608 176.600 -0.023 0.000 0.985 83 E CA 1.145 57.531 56.400 -0.024 0.000 0.801 83 E CB -0.063 29.613 29.700 -0.040 0.000 0.750 83 E HN 0.546 nan 8.360 nan 0.000 0.452 84 E N -0.654 119.486 120.200 -0.101 0.000 2.112 84 E HA -0.109 4.241 4.350 0.001 0.000 0.190 84 E C 1.579 178.270 176.600 0.151 0.000 0.979 84 E CA 0.841 57.187 56.400 -0.090 0.000 0.814 84 E CB 0.069 29.546 29.700 -0.371 0.000 0.762 84 E HN 0.410 nan 8.360 nan 0.000 0.460 85 W N -0.723 120.568 121.300 -0.014 0.000 2.968 85 W HA 0.317 4.978 4.660 0.000 0.000 0.253 85 W C 1.629 178.144 176.519 -0.008 0.000 1.150 85 W CA 0.719 58.055 57.345 -0.015 0.000 1.463 85 W CB -0.146 29.296 29.460 -0.030 0.000 0.906 85 W HN 0.280 nan 8.180 nan 0.000 0.650 86 G N 0.439 109.373 108.800 0.224 0.000 2.320 86 G HA2 -0.286 3.674 3.960 0.001 0.000 0.242 86 G HA3 -0.286 3.674 3.960 0.001 0.000 0.242 86 G C 0.410 175.385 174.900 0.125 0.000 1.033 86 G CA 0.998 46.177 45.100 0.132 0.000 0.620 86 G HN 0.578 nan 8.290 nan 0.000 0.517 87 S N -1.401 114.400 115.700 0.168 0.000 2.643 87 S HA 0.834 5.304 4.470 0.001 0.000 0.270 87 S C -1.530 173.173 174.600 0.171 0.000 1.166 87 S CA -0.253 58.022 58.200 0.125 0.000 0.815 87 S CB 2.567 65.805 63.200 0.063 0.000 1.139 87 S HN 1.583 nan 8.310 nan 0.000 0.472 88 L N 0.662 121.955 121.223 0.117 0.000 2.445 88 L HA 0.647 4.987 4.340 0.001 0.000 0.262 88 L C -0.774 176.120 176.870 0.039 0.000 0.974 88 L CA -0.252 54.654 54.840 0.110 0.000 0.822 88 L CB 2.127 44.293 42.059 0.178 0.000 1.339 88 L HN 0.877 nan 8.230 nan 0.000 0.409 89 D N 2.997 123.390 120.400 -0.011 0.000 2.380 89 D HA 0.177 4.817 4.640 0.001 0.000 0.212 89 D C -0.360 176.071 176.300 0.218 0.000 1.021 89 D CA 1.112 55.165 54.000 0.088 0.000 0.884 89 D CB 0.727 41.603 40.800 0.126 0.000 1.001 89 D HN 0.345 nan 8.370 nan 0.000 0.506 90 F N -0.857 119.125 119.950 0.052 0.000 2.668 90 F HA 0.635 5.162 4.527 0.000 0.000 0.309 90 F C -1.527 174.345 175.800 0.120 0.000 1.117 90 F CA -1.265 56.776 58.000 0.067 0.000 0.951 90 F CB 1.301 40.321 39.000 0.034 0.000 1.323 90 F HN -0.389 nan 8.300 nan 0.000 0.451 91 V N 2.221 122.321 119.914 0.310 0.000 2.760 91 V HA 0.668 4.789 4.120 0.001 0.000 0.309 91 V C -1.113 175.196 176.094 0.358 0.000 1.077 91 V CA -0.839 61.615 62.300 0.257 0.000 0.910 91 V CB 1.918 33.894 31.823 0.254 0.000 1.008 91 V HN 0.811 nan 8.190 nan 0.000 0.424 92 V N 3.745 123.853 119.914 0.324 0.000 2.444 92 V HA 0.429 4.550 4.120 0.001 0.000 0.294 92 V C -0.414 175.843 176.094 0.271 0.000 1.022 92 V CA -0.573 61.900 62.300 0.288 0.000 0.850 92 V CB 1.575 33.541 31.823 0.238 0.000 0.992 92 V HN 0.928 nan 8.190 nan 0.000 0.426 93 H N 4.955 124.128 119.070 0.172 0.000 2.623 93 H HA 0.641 5.197 4.556 0.000 0.000 0.299 93 H C -0.377 174.972 175.328 0.034 0.000 1.052 93 H CA -0.329 55.804 56.048 0.141 0.000 1.231 93 H CB 1.559 31.471 29.762 0.250 0.000 1.389 93 H HN 0.714 nan 8.280 nan 0.000 0.469 94 A N 6.470 129.171 122.820 -0.197 0.000 3.248 94 A HA 0.440 4.760 4.320 0.001 0.000 0.315 94 A C -1.109 176.346 177.584 -0.215 0.000 0.974 94 A CA -0.443 51.504 52.037 -0.150 0.000 0.939 94 A CB -0.068 18.911 19.000 -0.034 0.000 1.061 94 A HN 0.342 nan 8.150 nan 0.000 0.481 95 V N 0.426 120.108 119.914 -0.387 0.000 2.686 95 V HA 0.851 4.971 4.120 0.001 0.000 0.306 95 V C -0.047 175.968 176.094 -0.131 0.000 1.065 95 V CA -0.058 62.084 62.300 -0.264 0.000 0.894 95 V CB 1.598 33.224 31.823 -0.330 0.000 1.004 95 V HN 1.040 nan 8.190 nan 0.000 0.424 96 A N 4.249 127.056 122.820 -0.020 0.000 2.572 96 A HA 0.972 5.292 4.320 0.001 0.000 0.295 96 A C -1.766 175.892 177.584 0.124 0.000 1.072 96 A CA -0.509 51.556 52.037 0.046 0.000 0.691 96 A CB 2.058 21.073 19.000 0.024 0.000 1.291 96 A HN 1.147 nan 8.150 nan 0.000 0.404 97 F N 0.761 120.691 119.950 -0.033 0.000 2.628 97 F HA 0.761 5.288 4.527 0.001 0.000 0.309 97 F C -0.522 175.261 175.800 -0.028 0.000 1.108 97 F CA 0.045 58.027 58.000 -0.031 0.000 0.971 97 F CB 1.986 40.961 39.000 -0.042 0.000 1.279 97 F HN 0.794 nan 8.300 nan 0.000 0.441 98 S N 3.239 118.246 115.700 -1.155 0.000 2.570 98 S HA 0.245 4.715 4.470 0.001 0.000 0.270 98 S C -1.994 171.976 174.600 -1.049 0.000 1.149 98 S CA -0.842 56.850 58.200 -0.847 0.000 0.837 98 S CB 1.405 64.375 63.200 -0.383 0.000 1.124 98 S HN 0.827 nan 8.310 nan 0.000 0.465 99 D N 1.947 122.040 120.400 -0.512 0.000 2.382 99 D HA 0.129 4.770 4.640 0.001 0.000 0.259 99 D C 0.858 177.048 176.300 -0.184 0.000 1.224 99 D CA 0.258 54.101 54.000 -0.262 0.000 0.894 99 D CB 0.742 41.506 40.800 -0.060 0.000 1.127 99 D HN 0.466 nan 8.370 nan 0.000 0.487 100 K N 2.969 123.289 120.400 -0.134 0.000 2.147 100 K HA -0.128 4.193 4.320 0.001 0.000 0.205 100 K C 1.453 178.030 176.600 -0.037 0.000 1.049 100 K CA 0.762 57.017 56.287 -0.053 0.000 0.936 100 K CB 0.165 32.668 32.500 0.005 0.000 0.722 100 K HN 0.377 nan 8.250 nan 0.000 0.446 101 N N 1.256 119.936 118.700 -0.033 0.000 2.309 101 N HA -0.126 4.615 4.740 0.001 0.000 0.182 101 N C 1.239 176.714 175.510 -0.058 0.000 1.018 101 N CA 1.032 54.063 53.050 -0.031 0.000 0.876 101 N CB 0.074 38.553 38.487 -0.012 0.000 0.972 101 N HN 0.340 nan 8.380 nan 0.000 0.434 102 E N 0.288 120.448 120.200 -0.067 0.000 2.285 102 E HA 0.037 4.387 4.350 0.001 0.000 0.194 102 E C 1.741 178.273 176.600 -0.112 0.000 0.997 102 E CA 0.119 56.474 56.400 -0.075 0.000 0.845 102 E CB 0.039 29.707 29.700 -0.055 0.000 0.782 102 E HN 0.318 nan 8.360 nan 0.000 0.491 103 L N 0.871 121.999 121.223 -0.158 0.000 2.191 103 L HA -0.197 4.144 4.340 0.001 0.000 0.212 103 L C 2.776 179.313 176.870 -0.555 0.000 1.103 103 L CA 1.556 56.226 54.840 -0.283 0.000 0.769 103 L CB -0.553 41.363 42.059 -0.239 0.000 0.908 103 L HN 0.124 nan 8.230 nan 0.000 0.438 104 K N 0.428 120.582 120.400 -0.410 0.000 2.305 104 K HA 0.205 4.525 4.320 0.001 0.000 0.199 104 K C 1.203 177.714 176.600 -0.148 0.000 1.047 104 K CA 0.921 57.028 56.287 -0.301 0.000 0.976 104 K CB -0.711 31.732 32.500 -0.095 0.000 0.765 104 K HN 0.448 nan 8.250 nan 0.000 0.474 105 G N -0.094 108.636 108.800 -0.117 0.000 2.782 105 G HA2 0.484 4.444 3.960 0.001 0.000 0.201 105 G HA3 0.484 4.444 3.960 0.001 0.000 0.201 105 G C -0.488 174.391 174.900 -0.036 0.000 1.374 105 G CA -0.759 44.304 45.100 -0.061 0.000 1.039 105 G HN 0.371 nan 8.290 nan 0.000 0.576 106 R N -0.739 119.748 120.500 -0.022 0.000 2.349 106 R HA 0.223 4.563 4.340 0.001 0.000 0.299 106 R C 0.653 176.957 176.300 0.007 0.000 1.027 106 R CA -0.601 55.505 56.100 0.011 0.000 0.958 106 R CB 1.317 31.618 30.300 0.002 0.000 1.047 106 R HN 0.616 nan 8.270 nan 0.000 0.468 107 Y N 2.897 123.198 120.300 0.001 0.000 2.139 107 Y HA -0.279 4.272 4.550 0.001 0.000 0.282 107 Y C 1.876 177.782 175.900 0.009 0.000 1.179 107 Y CA 2.021 60.129 58.100 0.013 0.000 1.161 107 Y CB -0.102 38.378 38.460 0.033 0.000 0.970 107 Y HN 0.429 nan 8.280 nan 0.000 0.511 108 V N 0.617 120.413 119.914 -0.197 0.000 2.867 108 V HA -0.203 3.918 4.120 0.001 0.000 0.260 108 V C 0.971 176.920 176.094 -0.242 0.000 1.099 108 V CA 2.428 64.594 62.300 -0.225 0.000 1.122 108 V CB -0.527 31.273 31.823 -0.038 0.000 0.708 108 V HN 0.466 nan 8.190 nan 0.000 0.490 109 D N -0.286 119.994 120.400 -0.199 0.000 2.328 109 D HA 0.089 4.729 4.640 0.001 0.000 0.221 109 D C 0.841 177.042 176.300 -0.166 0.000 1.072 109 D CA 0.167 54.079 54.000 -0.146 0.000 0.850 109 D CB -0.011 40.736 40.800 -0.089 0.000 0.922 109 D HN 0.386 nan 8.370 nan 0.000 0.516 110 T N 1.356 115.749 114.554 -0.268 0.000 2.933 110 T HA 0.088 4.439 4.350 0.001 0.000 0.306 110 T C 0.889 175.518 174.700 -0.118 0.000 1.045 110 T CA 0.099 62.080 62.100 -0.197 0.000 1.143 110 T CB 0.611 69.308 68.868 -0.285 0.000 1.003 110 T HN 0.114 nan 8.240 nan 0.000 0.540 111 S N 3.061 118.737 115.700 -0.041 0.000 2.632 111 S HA 0.310 4.781 4.470 0.001 0.000 0.271 111 S C 1.239 175.862 174.600 0.039 0.000 1.260 111 S CA -1.028 57.166 58.200 -0.011 0.000 1.010 111 S CB 0.844 64.049 63.200 0.009 0.000 0.965 111 S HN 0.543 nan 8.310 nan 0.000 0.534 112 L N 2.756 123.994 121.223 0.025 0.000 2.017 112 L HA 0.156 4.496 4.340 0.001 0.000 0.208 112 L C 2.317 179.277 176.870 0.149 0.000 1.073 112 L CA 2.511 57.391 54.840 0.067 0.000 0.745 112 L CB -1.472 40.597 42.059 0.018 0.000 0.894 112 L HN 0.963 nan 8.230 nan 0.000 0.432 113 G N -0.672 108.190 108.800 0.103 0.000 2.440 113 G HA2 -0.390 3.570 3.960 0.001 0.000 0.218 113 G HA3 -0.390 3.570 3.960 0.001 0.000 0.218 113 G C 1.508 176.496 174.900 0.145 0.000 1.154 113 G CA 0.940 46.107 45.100 0.112 0.000 0.767 113 G HN 0.521 nan 8.290 nan 0.000 0.552 114 N N 0.120 118.902 118.700 0.138 0.000 2.084 114 N HA -0.115 4.626 4.740 0.001 0.000 0.190 114 N C 1.861 177.471 175.510 0.167 0.000 1.030 114 N CA 1.256 54.390 53.050 0.139 0.000 0.849 114 N CB -0.462 38.074 38.487 0.082 0.000 1.012 114 N HN 0.297 nan 8.380 nan 0.000 0.423 115 F N 0.928 120.906 119.950 0.046 0.000 2.069 115 F HA -0.093 4.434 4.527 0.001 0.000 0.298 115 F C 1.942 177.793 175.800 0.085 0.000 1.113 115 F CA 1.420 59.457 58.000 0.061 0.000 1.214 115 F CB -0.320 38.707 39.000 0.044 0.000 0.978 115 F HN 0.059 nan 8.300 nan 0.000 0.474 116 L N -0.581 120.772 121.223 0.217 0.000 2.056 116 L HA -0.196 4.145 4.340 0.001 0.000 0.207 116 L C 2.359 179.273 176.870 0.073 0.000 1.078 116 L CA 1.694 56.593 54.840 0.099 0.000 0.749 116 L CB -1.171 40.986 42.059 0.163 0.000 0.901 116 L HN 0.158 nan 8.230 nan 0.000 0.433 117 T N -0.670 113.962 114.554 0.130 0.000 2.777 117 T HA -0.173 4.177 4.350 0.001 0.000 0.266 117 T C 2.163 176.981 174.700 0.197 0.000 1.040 117 T CA 1.639 63.845 62.100 0.176 0.000 1.141 117 T CB -0.239 68.754 68.868 0.209 0.000 0.868 117 T HN 0.543 nan 8.240 nan 0.000 0.444 118 S N 1.834 117.623 115.700 0.148 0.000 2.368 118 S HA -0.097 4.373 4.470 0.001 0.000 0.225 118 S C 2.169 176.780 174.600 0.019 0.000 1.030 118 S CA 0.954 59.208 58.200 0.090 0.000 0.999 118 S CB -0.533 62.654 63.200 -0.022 0.000 0.844 118 S HN 0.179 nan 8.310 nan 0.000 0.459 119 M N 1.291 120.824 119.600 -0.112 0.000 2.117 119 M HA -0.089 4.391 4.480 0.001 0.000 0.262 119 M C 2.279 178.645 176.300 0.111 0.000 1.065 119 M CA 1.933 57.165 55.300 -0.113 0.000 1.114 119 M CB -1.504 30.890 32.600 -0.344 0.000 1.361 119 M HN 0.676 nan 8.290 nan 0.000 0.408 120 H N -0.112 118.972 119.070 0.023 0.000 2.293 120 H HA -0.100 4.456 4.556 0.001 0.000 0.300 120 H C 2.070 177.496 175.328 0.163 0.000 1.082 120 H CA 1.663 57.773 56.048 0.103 0.000 1.308 120 H CB 0.219 30.008 29.762 0.045 0.000 1.375 120 H HN 0.268 nan 8.280 nan 0.000 0.495 121 I N 0.051 120.690 120.570 0.115 0.000 2.333 121 I HA -0.178 3.992 4.170 0.001 0.000 0.246 121 I C 2.322 178.538 176.117 0.166 0.000 1.106 121 I CA 0.986 62.306 61.300 0.035 0.000 1.411 121 I CB -0.007 37.994 38.000 0.001 0.000 1.082 121 I HN 0.221 nan 8.210 nan 0.000 0.420 122 S N -1.051 114.748 115.700 0.164 0.000 2.458 122 S HA -0.078 4.393 4.470 0.001 0.000 0.223 122 S C 1.680 176.398 174.600 0.198 0.000 1.019 122 S CA 0.596 58.893 58.200 0.162 0.000 0.937 122 S CB 0.020 63.272 63.200 0.086 0.000 0.788 122 S HN 0.590 nan 8.310 nan 0.000 0.511 123 C N -0.625 118.788 119.300 0.188 0.000 2.605 123 C HA 0.327 4.787 4.460 0.001 0.000 0.364 123 C C 2.064 177.185 174.990 0.219 0.000 1.656 123 C CA -0.230 58.895 59.018 0.179 0.000 2.400 123 C CB -1.126 26.691 27.740 0.128 0.000 2.132 123 C HN 0.569 nan 8.230 nan 0.000 0.668 124 Y N 2.971 123.365 120.300 0.156 0.000 2.207 124 Y HA -0.145 4.405 4.550 0.001 0.000 0.287 124 Y C 2.649 178.676 175.900 0.213 0.000 1.156 124 Y CA 2.554 60.750 58.100 0.160 0.000 1.182 124 Y CB -0.392 38.146 38.460 0.129 0.000 0.979 124 Y HN 0.538 nan 8.280 nan 0.000 0.521 125 S N -0.322 115.500 115.700 0.204 0.000 2.387 125 S HA -0.296 4.175 4.470 0.001 0.000 0.230 125 S C 1.975 176.602 174.600 0.044 0.000 1.035 125 S CA 1.330 59.628 58.200 0.163 0.000 1.014 125 S CB -1.507 61.877 63.200 0.306 0.000 0.836 125 S HN 0.516 nan 8.310 nan 0.000 0.466 126 F N 3.105 122.868 119.950 -0.311 0.000 2.134 126 F HA -0.034 4.493 4.527 0.001 0.000 0.299 126 F C 2.460 178.080 175.800 -0.300 0.000 1.097 126 F CA 1.702 59.363 58.000 -0.565 0.000 1.264 126 F CB -1.149 37.422 39.000 -0.715 0.000 1.001 126 F HN 0.189 nan 8.300 nan 0.000 0.479 127 T N -0.601 113.755 114.554 -0.330 0.000 2.708 127 T HA -0.260 4.090 4.350 0.001 0.000 0.266 127 T C 1.643 176.086 174.700 -0.429 0.000 1.037 127 T CA 1.824 63.680 62.100 -0.407 0.000 1.146 127 T CB -0.816 67.879 68.868 -0.288 0.000 0.865 127 T HN 0.452 nan 8.240 nan 0.000 0.435 128 Y N 1.357 121.287 120.300 -0.616 0.000 2.145 128 Y HA -0.063 4.487 4.550 0.001 0.000 0.286 128 Y C 2.068 177.799 175.900 -0.281 0.000 1.145 128 Y CA 0.967 58.816 58.100 -0.418 0.000 1.148 128 Y CB -0.400 37.843 38.460 -0.362 0.000 0.981 128 Y HN 0.159 nan 8.280 nan 0.000 0.507 129 I N -0.201 120.303 120.570 -0.110 0.000 2.226 129 I HA -0.348 3.822 4.170 0.001 0.000 0.245 129 I C 2.630 178.559 176.117 -0.314 0.000 1.100 129 I CA 1.198 62.456 61.300 -0.070 0.000 1.374 129 I CB -0.702 37.418 38.000 0.200 0.000 1.057 129 I HN 0.328 nan 8.210 nan 0.000 0.413 130 A N 0.738 123.300 122.820 -0.430 0.000 1.902 130 A HA -0.249 4.072 4.320 0.001 0.000 0.217 130 A C 2.511 179.850 177.584 -0.409 0.000 1.181 130 A CA 2.281 54.048 52.037 -0.449 0.000 0.623 130 A CB -0.906 17.747 19.000 -0.579 0.000 0.818 130 A HN 0.534 nan 8.150 nan 0.000 0.443 131 S N -0.060 115.371 115.700 -0.448 0.000 2.382 131 S HA -0.167 4.303 4.470 0.001 0.000 0.228 131 S C 1.798 176.091 174.600 -0.511 0.000 1.027 131 S CA 1.409 59.353 58.200 -0.426 0.000 0.991 131 S CB -0.299 62.646 63.200 -0.425 0.000 0.823 131 S HN 0.555 nan 8.310 nan 0.000 0.469 132 K N 1.616 121.579 120.400 -0.728 0.000 2.167 132 K HA 0.241 4.562 4.320 0.001 0.000 0.203 132 K C 2.513 178.515 176.600 -0.998 0.000 1.052 132 K CA 1.021 56.749 56.287 -0.931 0.000 0.956 132 K CB -0.679 31.026 32.500 -1.326 0.000 0.735 132 K HN 0.511 nan 8.250 nan 0.000 0.451 133 A N 1.971 124.273 122.820 -0.863 0.000 1.930 133 A HA -0.197 4.124 4.320 0.001 0.000 0.217 133 A C 2.166 179.632 177.584 -0.198 0.000 1.175 133 A CA 1.530 53.351 52.037 -0.361 0.000 0.627 133 A CB -0.431 18.518 19.000 -0.085 0.000 0.815 133 A HN 0.445 nan 8.150 nan 0.000 0.443 134 E N 0.082 120.145 120.200 -0.229 0.000 2.086 134 E HA -0.211 4.139 4.350 0.001 0.000 0.205 134 E C -0.715 175.821 176.600 -0.105 0.000 1.027 134 E CA 1.932 58.242 56.400 -0.149 0.000 0.830 134 E CB -0.667 28.934 29.700 -0.164 0.000 0.751 134 E HN 0.496 nan 8.360 nan 0.000 0.456 135 P HA -0.090 nan 4.420 nan 0.000 0.233 135 P C 1.184 178.463 177.300 -0.035 0.000 1.167 135 P CA 0.941 63.996 63.100 -0.075 0.000 0.770 135 P CB -0.004 31.644 31.700 -0.087 0.000 0.837 136 L N -1.699 119.512 121.223 -0.021 0.000 2.529 136 L HA 0.193 4.534 4.340 0.001 0.000 0.223 136 L C 1.528 178.421 176.870 0.039 0.000 1.113 136 L CA 0.303 55.164 54.840 0.035 0.000 0.861 136 L CB -0.307 41.809 42.059 0.096 0.000 1.012 136 L HN -0.094 nan 8.230 nan 0.000 0.461 137 M N 0.359 119.967 119.600 0.013 0.000 3.028 137 M HA 0.109 4.589 4.480 0.001 0.000 0.296 137 M C 0.951 177.254 176.300 0.005 0.000 1.314 137 M CA -0.122 55.189 55.300 0.018 0.000 1.383 137 M CB 0.566 33.174 32.600 0.014 0.000 1.128 137 M HN 0.050 nan 8.290 nan 0.000 0.544 138 T N -3.157 111.403 114.554 0.010 0.000 3.037 138 T HA 0.062 4.412 4.350 0.001 0.000 0.251 138 T C 0.945 175.646 174.700 0.002 0.000 1.079 138 T CA 0.308 62.410 62.100 0.003 0.000 1.067 138 T CB -0.076 68.795 68.868 0.005 0.000 0.948 138 T HN 0.413 nan 8.240 nan 0.000 0.496 139 N N 1.526 120.229 118.700 0.006 0.000 2.635 139 N HA 0.413 5.153 4.740 0.001 0.000 0.307 139 N C 0.799 176.311 175.510 0.004 0.000 1.433 139 N CA 0.532 53.583 53.050 0.003 0.000 0.973 139 N CB -0.216 38.272 38.487 0.001 0.000 1.304 139 N HN 0.612 nan 8.380 nan 0.000 0.507 140 G N -0.463 108.339 108.800 0.003 0.000 2.641 140 G HA2 0.207 4.167 3.960 0.001 0.000 0.254 140 G HA3 0.207 4.167 3.960 0.001 0.000 0.254 140 G C 0.216 175.127 174.900 0.017 0.000 1.315 140 G CA -0.197 44.905 45.100 0.004 0.000 0.907 140 G HN 1.124 nan 8.290 nan 0.000 0.572 141 G N -2.804 106.009 108.800 0.022 0.000 2.345 141 G HA2 0.646 4.606 3.960 0.001 0.000 0.285 141 G HA3 0.646 4.606 3.960 0.001 0.000 0.285 141 G C -0.629 174.301 174.900 0.049 0.000 1.297 141 G CA 0.905 46.036 45.100 0.051 0.000 0.875 141 G HN 2.261 nan 8.290 nan 0.000 0.506 142 S N -0.809 114.949 115.700 0.096 0.000 2.614 142 S HA 0.709 5.179 4.470 0.001 0.000 0.275 142 S C -1.098 173.594 174.600 0.153 0.000 1.161 142 S CA -0.610 57.640 58.200 0.084 0.000 0.969 142 S CB 0.781 64.002 63.200 0.034 0.000 1.059 142 S HN 0.715 nan 8.310 nan 0.000 0.482 143 I N 4.520 125.173 120.570 0.139 0.000 2.436 143 I HA 0.551 4.721 4.170 0.001 0.000 0.289 143 I C -1.083 175.206 176.117 0.286 0.000 1.010 143 I CA -0.864 60.565 61.300 0.215 0.000 1.098 143 I CB 1.844 39.916 38.000 0.121 0.000 1.266 143 I HN 0.477 nan 8.210 nan 0.000 0.434 144 L N 6.164 127.580 121.223 0.322 0.000 2.386 144 L HA 0.700 5.040 4.340 0.001 0.000 0.271 144 L C -0.433 176.523 176.870 0.143 0.000 0.993 144 L CA 0.249 55.212 54.840 0.204 0.000 0.819 144 L CB 2.143 44.273 42.059 0.118 0.000 1.294 144 L HN 0.616 nan 8.230 nan 0.000 0.414 145 T N 3.796 118.275 114.554 -0.124 0.000 2.858 145 T HA 0.721 5.072 4.350 0.001 0.000 0.285 145 T C -1.157 173.464 174.700 -0.131 0.000 1.052 145 T CA -0.582 61.346 62.100 -0.287 0.000 1.009 145 T CB 0.891 69.140 68.868 -1.032 0.000 1.241 145 T HN 0.555 nan 8.240 nan 0.000 0.542 146 L N 1.787 122.960 121.223 -0.083 0.000 2.346 146 L HA 0.734 5.074 4.340 0.001 0.000 0.274 146 L C -0.037 176.836 176.870 0.005 0.000 1.007 146 L CA -0.612 54.214 54.840 -0.024 0.000 0.818 146 L CB 2.027 44.085 42.059 -0.002 0.000 1.284 146 L HN 0.622 nan 8.230 nan 0.000 0.424 147 S N 1.143 116.868 115.700 0.042 0.000 2.911 147 S HA 0.760 5.230 4.470 0.001 0.000 0.319 147 S C -1.970 172.758 174.600 0.212 0.000 1.154 147 S CA -0.339 57.928 58.200 0.111 0.000 0.857 147 S CB 1.771 65.008 63.200 0.062 0.000 1.279 147 S HN 0.461 nan 8.310 nan 0.000 0.593 148 Y N -0.135 120.207 120.300 0.069 0.000 2.604 148 Y HA 0.368 4.919 4.550 0.001 0.000 0.331 148 Y C -0.255 175.711 175.900 0.111 0.000 1.158 148 Y CA -0.854 57.279 58.100 0.055 0.000 1.056 148 Y CB 0.411 38.853 38.460 -0.031 0.000 1.330 148 Y HN 0.732 nan 8.280 nan 0.000 0.457 149 Y N 3.249 123.126 120.300 -0.705 0.000 2.384 149 Y HA -0.029 4.521 4.550 0.001 0.000 0.289 149 Y C 2.004 177.620 175.900 -0.473 0.000 1.152 149 Y CA 2.301 60.122 58.100 -0.464 0.000 1.258 149 Y CB -0.491 37.749 38.460 -0.367 0.000 0.979 149 Y HN 0.885 nan 8.280 nan 0.000 0.549 150 G N -0.450 107.863 108.800 -0.813 0.000 2.499 150 G HA2 -0.285 3.675 3.960 0.001 0.000 0.221 150 G HA3 -0.285 3.675 3.960 0.001 0.000 0.221 150 G C 1.826 176.714 174.900 -0.020 0.000 1.109 150 G CA 0.867 45.761 45.100 -0.343 0.000 0.749 150 G HN 0.572 nan 8.290 nan 0.000 0.568 151 A N 0.354 123.179 122.820 0.009 0.000 2.015 151 A HA 0.074 4.394 4.320 0.001 0.000 0.219 151 A C 2.148 179.710 177.584 -0.037 0.000 1.163 151 A CA 1.745 53.810 52.037 0.047 0.000 0.646 151 A CB -0.127 18.923 19.000 0.083 0.000 0.806 151 A HN 0.484 nan 8.150 nan 0.000 0.448 152 E N -1.240 118.871 120.200 -0.149 0.000 2.244 152 E HA 0.096 4.446 4.350 0.001 0.000 0.196 152 E C -0.177 176.259 176.600 -0.273 0.000 0.939 152 E CA 0.364 56.659 56.400 -0.175 0.000 0.884 152 E CB 0.329 29.929 29.700 -0.167 0.000 0.850 152 E HN 0.189 nan 8.360 nan 0.000 0.481 153 K N 0.865 120.996 120.400 -0.448 0.000 2.512 153 K HA 0.372 4.693 4.320 0.001 0.000 0.263 153 K C -0.809 175.642 176.600 -0.249 0.000 0.966 153 K CA -0.837 55.221 56.287 -0.381 0.000 0.851 153 K CB 2.589 34.745 32.500 -0.574 0.000 1.395 153 K HN -0.175 nan 8.250 nan 0.000 0.440 154 V N 2.282 122.122 119.914 -0.123 0.000 2.470 154 V HA 0.185 4.306 4.120 0.001 0.000 0.276 154 V C 0.332 176.427 176.094 0.001 0.000 1.040 154 V CA -0.446 61.833 62.300 -0.036 0.000 1.008 154 V CB 0.623 32.442 31.823 -0.006 0.000 0.990 154 V HN 0.542 nan 8.190 nan 0.000 0.477 155 V N 3.826 123.773 119.914 0.054 0.000 3.040 155 V HA 0.767 4.887 4.120 0.001 0.000 0.312 155 V C -2.681 173.539 176.094 0.210 0.000 1.115 155 V CA -2.625 59.743 62.300 0.114 0.000 0.998 155 V CB 1.778 33.647 31.823 0.077 0.000 1.042 155 V HN 0.641 nan 8.190 nan 0.000 0.433 156 P HA 0.279 nan 4.420 nan 0.000 0.269 156 P C -0.094 177.467 177.300 0.435 0.000 1.209 156 P CA 0.582 63.858 63.100 0.292 0.000 0.776 156 P CB -0.134 31.750 31.700 0.307 0.000 0.876 157 H N -0.863 118.363 119.070 0.260 0.000 2.839 157 H HA -0.246 4.311 4.556 0.001 0.000 0.298 157 H C -0.311 175.257 175.328 0.401 0.000 1.224 157 H CA 0.895 57.113 56.048 0.283 0.000 1.144 157 H CB -1.609 28.345 29.762 0.320 0.000 1.372 157 H HN 0.500 nan 8.280 nan 0.000 0.408 158 Y N -0.842 119.580 120.300 0.204 0.000 2.731 158 Y HA 0.063 4.614 4.550 0.000 0.000 0.269 158 Y C 1.646 177.631 175.900 0.141 0.000 1.156 158 Y CA 0.763 58.983 58.100 0.200 0.000 1.191 158 Y CB 0.185 38.802 38.460 0.261 0.000 1.382 158 Y HN 0.326 nan 8.280 nan 0.000 0.477 159 N N -0.154 118.666 118.700 0.199 0.000 1.276 159 N HA -0.338 4.402 4.740 0.001 0.000 0.137 159 N C 1.245 176.864 175.510 0.182 0.000 0.642 159 N CA 2.251 55.431 53.050 0.217 0.000 0.986 159 N CB -1.567 37.036 38.487 0.193 0.000 1.277 159 N HN 0.261 nan 8.380 nan 0.000 0.495 160 V N 0.593 120.656 119.914 0.248 0.000 2.759 160 V HA -0.114 4.007 4.120 0.001 0.000 0.256 160 V C 2.347 178.434 176.094 -0.013 0.000 1.080 160 V CA 2.345 64.796 62.300 0.252 0.000 1.101 160 V CB -0.375 31.599 31.823 0.251 0.000 0.698 160 V HN 0.497 nan 8.190 nan 0.000 0.477 161 M N 0.791 120.241 119.600 -0.250 0.000 2.296 161 M HA 0.058 4.538 4.480 0.001 0.000 0.265 161 M C 1.889 178.021 176.300 -0.279 0.000 1.064 161 M CA 1.891 56.912 55.300 -0.465 0.000 1.109 161 M CB -1.070 30.897 32.600 -1.056 0.000 1.396 161 M HN 0.303 nan 8.290 nan 0.000 0.430 162 G N -1.028 107.725 108.800 -0.079 0.000 2.418 162 G HA2 -0.139 3.822 3.960 0.001 0.000 0.217 162 G HA3 -0.139 3.822 3.960 0.001 0.000 0.217 162 G C 1.390 176.346 174.900 0.094 0.000 1.158 162 G CA 1.118 46.375 45.100 0.261 0.000 0.771 162 G HN 0.401 nan 8.290 nan 0.000 0.545 163 V N 0.515 120.435 119.914 0.010 0.000 2.358 163 V HA -0.185 3.936 4.120 0.001 0.000 0.246 163 V C 3.035 179.157 176.094 0.048 0.000 1.047 163 V CA 1.686 64.003 62.300 0.029 0.000 1.035 163 V CB -0.655 31.215 31.823 0.079 0.000 0.658 163 V HN 0.496 nan 8.190 nan 0.000 0.452 164 C N -0.100 119.208 119.300 0.014 0.000 2.429 164 C HA -0.096 4.364 4.460 0.001 0.000 0.277 164 C C 2.760 177.784 174.990 0.056 0.000 1.262 164 C CA 0.526 59.545 59.018 0.002 0.000 1.733 164 C CB -0.926 26.795 27.740 -0.033 0.000 2.010 164 C HN 0.462 nan 8.230 nan 0.000 0.483 165 K N 1.396 121.853 120.400 0.096 0.000 2.155 165 K HA 0.024 4.344 4.320 0.001 0.000 0.203 165 K C 2.199 178.862 176.600 0.104 0.000 1.052 165 K CA 1.428 57.794 56.287 0.132 0.000 0.948 165 K CB -0.760 31.884 32.500 0.240 0.000 0.728 165 K HN 0.505 nan 8.250 nan 0.000 0.448 166 A N 1.654 124.529 122.820 0.092 0.000 1.902 166 A HA -0.088 4.233 4.320 0.001 0.000 0.217 166 A C 2.440 180.072 177.584 0.080 0.000 1.181 166 A CA 2.016 54.097 52.037 0.074 0.000 0.623 166 A CB -0.594 18.439 19.000 0.056 0.000 0.818 166 A HN 0.281 nan 8.150 nan 0.000 0.443 167 A N -0.495 122.372 122.820 0.079 0.000 1.902 167 A HA -0.065 4.256 4.320 0.001 0.000 0.217 167 A C 2.138 179.781 177.584 0.099 0.000 1.181 167 A CA 1.789 53.876 52.037 0.084 0.000 0.623 167 A CB -0.664 18.378 19.000 0.071 0.000 0.818 167 A HN 0.654 nan 8.150 nan 0.000 0.443 168 L N 0.131 121.409 121.223 0.092 0.000 2.012 168 L HA -0.180 4.160 4.340 0.001 0.000 0.210 168 L C 2.239 179.166 176.870 0.095 0.000 1.073 168 L CA 2.495 57.389 54.840 0.091 0.000 0.748 168 L CB -0.692 41.395 42.059 0.046 0.000 0.891 168 L HN 0.530 nan 8.230 nan 0.000 0.431 169 E N -0.767 119.480 120.200 0.079 0.000 2.106 169 E HA -0.189 4.161 4.350 0.001 0.000 0.192 169 E C 2.132 178.798 176.600 0.109 0.000 0.984 169 E CA 0.975 57.418 56.400 0.072 0.000 0.806 169 E CB -0.244 29.489 29.700 0.055 0.000 0.750 169 E HN 0.656 nan 8.360 nan 0.000 0.458 170 A N 1.471 124.369 122.820 0.131 0.000 1.902 170 A HA -0.200 4.121 4.320 0.001 0.000 0.217 170 A C 2.340 180.085 177.584 0.269 0.000 1.181 170 A CA 1.875 54.026 52.037 0.191 0.000 0.623 170 A CB -0.618 18.492 19.000 0.183 0.000 0.818 170 A HN 0.335 nan 8.150 nan 0.000 0.443 171 S N -0.397 115.432 115.700 0.214 0.000 2.399 171 S HA -0.114 4.357 4.470 0.001 0.000 0.231 171 S C 1.728 176.480 174.600 0.252 0.000 1.022 171 S CA 1.357 59.695 58.200 0.230 0.000 0.983 171 S CB -0.861 62.454 63.200 0.191 0.000 0.803 171 S HN 0.231 nan 8.310 nan 0.000 0.480 172 V N 2.280 122.339 119.914 0.241 0.000 2.392 172 V HA -0.195 3.925 4.120 0.001 0.000 0.249 172 V C 2.689 178.868 176.094 0.141 0.000 1.059 172 V CA 2.174 64.613 62.300 0.231 0.000 1.051 172 V CB -0.657 31.269 31.823 0.173 0.000 0.658 172 V HN 0.557 nan 8.190 nan 0.000 0.455 173 K N -1.207 119.265 120.400 0.120 0.000 2.025 173 K HA -0.158 4.163 4.320 0.001 0.000 0.207 173 K C 2.154 178.722 176.600 -0.054 0.000 1.049 173 K CA 1.811 58.105 56.287 0.011 0.000 0.933 173 K CB -0.383 32.094 32.500 -0.039 0.000 0.714 173 K HN 0.437 nan 8.250 nan 0.000 0.438 174 Y N 1.475 121.795 120.300 0.032 0.000 2.145 174 Y HA -0.186 4.365 4.550 0.000 0.000 0.286 174 Y C 2.180 178.079 175.900 -0.003 0.000 1.145 174 Y CA 1.153 59.263 58.100 0.017 0.000 1.148 174 Y CB -0.347 38.127 38.460 0.023 0.000 0.981 174 Y HN -0.045 nan 8.280 nan 0.000 0.507 175 L N -0.896 120.407 121.223 0.133 0.000 2.046 175 L HA -0.269 4.072 4.340 0.001 0.000 0.208 175 L C 2.693 179.562 176.870 -0.002 0.000 1.077 175 L CA 1.105 55.960 54.840 0.024 0.000 0.747 175 L CB -0.899 41.135 42.059 -0.042 0.000 0.896 175 L HN 0.232 nan 8.230 nan 0.000 0.432 176 A N -0.308 122.520 122.820 0.013 0.000 1.908 176 A HA -0.171 4.149 4.320 0.001 0.000 0.218 176 A C 2.351 179.922 177.584 -0.022 0.000 1.181 176 A CA 1.995 54.029 52.037 -0.004 0.000 0.627 176 A CB -0.860 18.140 19.000 -0.000 0.000 0.818 176 A HN 0.208 nan 8.150 nan 0.000 0.445 177 V N 0.487 120.381 119.914 -0.033 0.000 2.295 177 V HA -0.231 3.890 4.120 0.001 0.000 0.246 177 V C 2.194 178.276 176.094 -0.021 0.000 1.049 177 V CA 2.269 64.546 62.300 -0.038 0.000 1.024 177 V CB -0.764 31.019 31.823 -0.067 0.000 0.648 177 V HN 0.506 nan 8.190 nan 0.000 0.447 178 D N 0.132 120.526 120.400 -0.010 0.000 2.117 178 D HA -0.084 4.556 4.640 0.001 0.000 0.197 178 D C 1.976 178.256 176.300 -0.033 0.000 0.987 178 D CA 1.301 55.291 54.000 -0.016 0.000 0.829 178 D CB -0.082 40.708 40.800 -0.016 0.000 0.961 178 D HN 0.349 nan 8.370 nan 0.000 0.460 179 L N -0.007 121.192 121.223 -0.040 0.000 2.529 179 L HA 0.184 4.525 4.340 0.001 0.000 0.223 179 L C 2.323 179.173 176.870 -0.033 0.000 1.113 179 L CA 0.302 55.114 54.840 -0.047 0.000 0.861 179 L CB -0.157 41.864 42.059 -0.063 0.000 1.012 179 L HN -0.001 nan 8.230 nan 0.000 0.461 180 G N 0.700 109.484 108.800 -0.026 0.000 2.443 180 G HA2 -0.277 3.683 3.960 0.001 0.000 0.219 180 G HA3 -0.277 3.683 3.960 0.001 0.000 0.219 180 G C 1.907 176.795 174.900 -0.019 0.000 1.131 180 G CA 1.076 46.163 45.100 -0.022 0.000 0.775 180 G HN 0.377 nan 8.290 nan 0.000 0.547 181 K N 0.514 120.902 120.400 -0.020 0.000 2.063 181 K HA -0.088 4.232 4.320 0.001 0.000 0.208 181 K C 2.184 178.774 176.600 -0.017 0.000 1.048 181 K CA 1.810 58.086 56.287 -0.017 0.000 0.928 181 K CB -0.789 31.701 32.500 -0.017 0.000 0.713 181 K HN 0.519 nan 8.250 nan 0.000 0.442 182 Q N 0.207 119.995 119.800 -0.020 0.000 2.431 182 Q HA 0.015 4.355 4.340 0.001 0.000 0.210 182 Q C -0.416 175.575 176.000 -0.015 0.000 0.958 182 Q CA 0.019 55.810 55.803 -0.019 0.000 0.957 182 Q CB 0.496 29.220 28.738 -0.024 0.000 1.007 182 Q HN 0.463 nan 8.270 nan 0.000 0.511 183 Q N -0.938 118.853 119.800 -0.015 0.000 2.481 183 Q HA -0.219 4.122 4.340 0.001 0.000 0.272 183 Q C -0.724 175.269 176.000 -0.011 0.000 1.157 183 Q CA 1.003 56.798 55.803 -0.013 0.000 0.935 183 Q CB -2.308 26.424 28.738 -0.010 0.000 1.338 183 Q HN 0.522 nan 8.270 nan 0.000 0.494 184 I N 1.503 122.065 120.570 -0.014 0.000 2.325 184 I HA 0.193 4.363 4.170 0.001 0.000 0.291 184 I C 0.797 176.908 176.117 -0.010 0.000 1.019 184 I CA -0.401 60.893 61.300 -0.010 0.000 1.302 184 I CB 0.774 38.764 38.000 -0.018 0.000 1.401 184 I HN -0.127 nan 8.210 nan 0.000 0.485 185 R N 4.628 125.125 120.500 -0.005 0.000 2.459 185 R HA 0.650 4.991 4.340 0.001 0.000 0.281 185 R C -1.019 175.294 176.300 0.021 0.000 1.050 185 R CA -0.472 55.625 56.100 -0.005 0.000 1.055 185 R CB 1.183 31.466 30.300 -0.028 0.000 1.045 185 R HN 0.356 nan 8.270 nan 0.000 0.495 186 V N 2.861 122.796 119.914 0.036 0.000 2.569 186 V HA 0.491 4.612 4.120 0.001 0.000 0.301 186 V C -0.609 175.548 176.094 0.104 0.000 1.044 186 V CA -0.862 61.497 62.300 0.099 0.000 0.874 186 V CB 1.659 33.533 31.823 0.086 0.000 1.002 186 V HN 0.775 nan 8.190 nan 0.000 0.424 187 N N 1.886 120.661 118.700 0.125 0.000 2.732 187 N HA 0.845 5.585 4.740 0.001 0.000 0.259 187 N C -0.956 174.580 175.510 0.043 0.000 1.402 187 N CA -0.459 52.630 53.050 0.064 0.000 0.829 187 N CB 2.739 41.234 38.487 0.013 0.000 1.495 187 N HN 0.788 nan 8.380 nan 0.000 0.511 188 A N 0.570 123.387 122.820 -0.006 0.000 2.401 188 A HA 0.750 5.071 4.320 0.001 0.000 0.310 188 A C -0.843 176.712 177.584 -0.048 0.000 1.075 188 A CA -0.540 51.468 52.037 -0.048 0.000 0.746 188 A CB 0.886 19.847 19.000 -0.066 0.000 1.277 188 A HN 0.565 nan 8.150 nan 0.000 0.425 189 I N 1.472 122.018 120.570 -0.041 0.000 2.321 189 I HA 0.276 4.447 4.170 0.001 0.000 0.291 189 I C 0.567 176.663 176.117 -0.036 0.000 0.998 189 I CA -0.193 61.084 61.300 -0.038 0.000 1.227 189 I CB 1.975 39.971 38.000 -0.007 0.000 1.368 189 I HN 0.548 nan 8.210 nan 0.000 0.466 190 S N 6.253 121.905 115.700 -0.081 0.000 2.464 190 S HA 0.594 5.065 4.470 0.001 0.000 0.313 190 S C -0.011 174.630 174.600 0.068 0.000 1.078 190 S CA -0.642 57.544 58.200 -0.023 0.000 1.096 190 S CB 0.022 63.124 63.200 -0.163 0.000 1.032 190 S HN 0.636 nan 8.310 nan 0.000 0.498 191 A N 4.173 127.062 122.820 0.114 0.000 2.331 191 A HA 0.723 5.043 4.320 0.001 0.000 0.283 191 A C 0.894 178.582 177.584 0.174 0.000 1.142 191 A CA -0.284 51.814 52.037 0.103 0.000 0.812 191 A CB 0.311 19.344 19.000 0.055 0.000 1.074 191 A HN 0.907 nan 8.150 nan 0.000 0.497 192 G N 1.564 110.436 108.800 0.120 0.000 2.667 192 G HA2 0.475 4.435 3.960 0.001 0.000 0.250 192 G HA3 0.475 4.435 3.960 0.001 0.000 0.250 192 G C -2.427 172.497 174.900 0.041 0.000 1.212 192 G CA -0.991 44.175 45.100 0.110 0.000 0.874 192 G HN 0.592 nan 8.290 nan 0.000 0.561 193 P HA 0.253 nan 4.420 nan 0.000 0.271 193 P C -0.634 176.595 177.300 -0.119 0.000 1.216 193 P CA -0.185 62.832 63.100 -0.139 0.000 0.776 193 P CB 1.405 33.005 31.700 -0.168 0.000 0.881 194 V N 3.784 123.618 119.914 -0.134 0.000 2.656 194 V HA 0.356 4.476 4.120 0.001 0.000 0.307 194 V C 0.667 176.699 176.094 -0.104 0.000 1.051 194 V CA -0.997 61.246 62.300 -0.094 0.000 0.893 194 V CB 1.963 33.751 31.823 -0.058 0.000 0.999 194 V HN 0.496 nan 8.190 nan 0.000 0.426 195 R N 1.911 122.365 120.500 -0.077 0.000 2.351 195 R HA 0.187 4.527 4.340 0.001 0.000 0.318 195 R C 1.117 177.394 176.300 -0.037 0.000 1.055 195 R CA 0.775 56.841 56.100 -0.055 0.000 0.968 195 R CB 0.773 31.054 30.300 -0.031 0.000 0.974 195 R HN 0.986 nan 8.270 nan 0.000 0.439 196 T N 1.736 116.266 114.554 -0.040 0.000 3.015 196 T HA 0.170 4.521 4.350 0.001 0.000 0.250 196 T C 0.327 175.024 174.700 -0.004 0.000 1.057 196 T CA -0.148 61.938 62.100 -0.023 0.000 1.066 196 T CB 0.406 69.256 68.868 -0.031 0.000 0.959 196 T HN 0.210 nan 8.240 nan 0.000 0.488 197 L N 1.272 122.504 121.223 0.014 0.000 2.346 197 L HA 0.787 5.127 4.340 0.001 0.000 0.276 197 L C 1.316 178.210 176.870 0.040 0.000 1.006 197 L CA -0.900 53.961 54.840 0.034 0.000 0.817 197 L CB 1.145 43.244 42.059 0.066 0.000 1.272 197 L HN 0.175 nan 8.230 nan 0.000 0.421 198 A N 2.148 124.988 122.820 0.033 0.000 1.933 198 A HA 0.004 4.324 4.320 0.001 0.000 0.218 198 A C 0.984 178.598 177.584 0.051 0.000 1.175 198 A CA 1.438 53.496 52.037 0.036 0.000 0.628 198 A CB -0.040 18.974 19.000 0.024 0.000 0.814 198 A HN 0.561 nan 8.150 nan 0.000 0.444 199 S N -1.577 114.154 115.700 0.052 0.000 2.750 199 S HA 0.373 4.844 4.470 0.001 0.000 0.276 199 S C 0.706 175.347 174.600 0.068 0.000 1.165 199 S CA 0.102 58.339 58.200 0.061 0.000 1.047 199 S CB 1.168 64.391 63.200 0.038 0.000 1.056 199 S HN 0.602 nan 8.310 nan 0.000 0.481 200 S N 3.111 118.873 115.700 0.103 0.000 2.489 200 S HA 0.218 4.689 4.470 0.001 0.000 0.228 200 S C 1.630 176.249 174.600 0.032 0.000 0.995 200 S CA 0.699 58.969 58.200 0.117 0.000 0.934 200 S CB -0.526 62.839 63.200 0.276 0.000 0.771 200 S HN 2.086 nan 8.310 nan 0.000 0.522 201 G N 1.038 109.848 108.800 0.017 0.000 2.179 201 G HA2 -0.250 3.710 3.960 0.001 0.000 0.257 201 G HA3 -0.250 3.710 3.960 0.001 0.000 0.257 201 G C -0.083 174.765 174.900 -0.086 0.000 1.010 201 G CA 0.490 45.575 45.100 -0.024 0.000 0.736 201 G HN 0.628 nan 8.290 nan 0.000 0.513 202 I N 1.408 121.894 120.570 -0.140 0.000 2.411 202 I HA 0.238 4.409 4.170 0.001 0.000 0.284 202 I C 1.650 177.664 176.117 -0.171 0.000 1.012 202 I CA -0.122 60.979 61.300 -0.331 0.000 1.119 202 I CB 1.618 39.057 38.000 -0.934 0.000 1.261 202 I HN 0.166 nan 8.210 nan 0.000 0.448 203 S N 2.513 118.158 115.700 -0.092 0.000 2.383 203 S HA -0.192 4.279 4.470 0.001 0.000 0.229 203 S C 1.276 175.939 174.600 0.105 0.000 1.030 203 S CA 1.221 59.438 58.200 0.029 0.000 1.002 203 S CB -0.159 63.048 63.200 0.013 0.000 0.829 203 S HN 0.619 nan 8.310 nan 0.000 0.467 204 D N 1.006 121.408 120.400 0.003 0.000 2.182 204 D HA -0.027 4.614 4.640 0.001 0.000 0.201 204 D C 1.498 177.989 176.300 0.318 0.000 0.986 204 D CA 0.856 54.942 54.000 0.144 0.000 0.847 204 D CB -0.360 40.510 40.800 0.117 0.000 0.942 204 D HN 0.375 nan 8.370 nan 0.000 0.467 205 F N 0.081 120.020 119.950 -0.018 0.000 2.163 205 F HA -0.047 4.480 4.527 0.001 0.000 0.297 205 F C 2.433 178.273 175.800 0.066 0.000 1.094 205 F CA 0.556 58.554 58.000 -0.003 0.000 1.290 205 F CB -1.307 37.660 39.000 -0.055 0.000 1.017 205 F HN 0.140 nan 8.300 nan 0.000 0.483 206 H N -1.161 118.054 119.070 0.242 0.000 2.352 206 H HA -0.269 4.287 4.556 0.001 0.000 0.299 206 H C 2.260 177.720 175.328 0.220 0.000 1.097 206 H CA 2.233 58.390 56.048 0.182 0.000 1.311 206 H CB -0.574 29.276 29.762 0.146 0.000 1.377 206 H HN 0.178 nan 8.280 nan 0.000 0.504 207 Y N 0.468 120.882 120.300 0.190 0.000 2.128 207 Y HA -0.210 4.340 4.550 0.001 0.000 0.284 207 Y C 2.261 178.248 175.900 0.144 0.000 1.154 207 Y CA 1.978 60.178 58.100 0.168 0.000 1.149 207 Y CB -0.507 38.049 38.460 0.160 0.000 0.976 207 Y HN 0.272 nan 8.280 nan 0.000 0.505 208 I N -0.445 120.192 120.570 0.113 0.000 2.179 208 I HA -0.353 3.818 4.170 0.001 0.000 0.242 208 I C 2.391 178.454 176.117 -0.091 0.000 1.088 208 I CA 1.436 62.734 61.300 -0.003 0.000 1.357 208 I CB -0.447 37.615 38.000 0.103 0.000 1.051 208 I HN 0.253 nan 8.210 nan 0.000 0.409 209 L N 0.059 121.222 121.223 -0.101 0.000 2.046 209 L HA -0.216 4.124 4.340 0.001 0.000 0.208 209 L C 2.838 179.580 176.870 -0.213 0.000 1.077 209 L CA 2.096 56.836 54.840 -0.165 0.000 0.747 209 L CB -0.841 41.116 42.059 -0.168 0.000 0.896 209 L HN 0.451 nan 8.230 nan 0.000 0.432 210 T N -3.968 110.452 114.554 -0.223 0.000 2.812 210 T HA -0.247 4.103 4.350 0.001 0.000 0.264 210 T C 1.768 176.442 174.700 -0.042 0.000 1.042 210 T CA 0.490 62.492 62.100 -0.163 0.000 1.140 210 T CB -0.638 68.199 68.868 -0.052 0.000 0.870 210 T HN 0.457 nan 8.240 nan 0.000 0.445 211 W N 2.608 123.756 121.300 -0.254 0.000 2.335 211 W HA -0.133 4.527 4.660 0.001 0.000 0.311 211 W C 1.972 178.385 176.519 -0.177 0.000 1.213 211 W CA 1.343 58.548 57.345 -0.233 0.000 1.274 211 W CB -0.451 28.711 29.460 -0.496 0.000 1.148 211 W HN 0.317 nan 8.180 nan 0.000 0.498 212 N N 0.730 119.301 118.700 -0.216 0.000 2.120 212 N HA -0.220 4.520 4.740 0.001 0.000 0.188 212 N C 1.818 177.182 175.510 -0.244 0.000 1.024 212 N CA 1.726 54.576 53.050 -0.334 0.000 0.852 212 N CB -0.466 37.815 38.487 -0.343 0.000 1.003 212 N HN 0.249 nan 8.380 nan 0.000 0.424 213 K N 0.321 120.542 120.400 -0.299 0.000 2.026 213 K HA -0.152 4.168 4.320 0.001 0.000 0.208 213 K C 1.496 177.858 176.600 -0.395 0.000 1.048 213 K CA 1.354 57.409 56.287 -0.387 0.000 0.929 213 K CB -0.104 32.049 32.500 -0.577 0.000 0.713 213 K HN 0.130 nan 8.250 nan 0.000 0.439 214 Y N 0.475 120.636 120.300 -0.232 0.000 2.475 214 Y HA 0.069 4.619 4.550 0.001 0.000 0.289 214 Y C 1.592 177.299 175.900 -0.321 0.000 1.121 214 Y CA 0.611 58.559 58.100 -0.252 0.000 1.257 214 Y CB 0.207 38.511 38.460 -0.261 0.000 1.026 214 Y HN 0.203 nan 8.280 nan 0.000 0.555 215 N N -0.525 118.004 118.700 -0.285 0.000 2.220 215 N HA 0.033 4.773 4.740 0.001 0.000 0.195 215 N C 0.282 175.725 175.510 -0.112 0.000 1.123 215 N CA 0.387 53.254 53.050 -0.305 0.000 0.874 215 N CB 0.280 38.376 38.487 -0.652 0.000 0.995 215 N HN 0.167 nan 8.380 nan 0.000 0.498 216 S N 1.352 117.031 115.700 -0.034 0.000 2.576 216 S HA 0.225 4.695 4.470 0.001 0.000 0.276 216 S C -1.645 172.914 174.600 -0.068 0.000 1.339 216 S CA -0.917 57.285 58.200 0.004 0.000 1.039 216 S CB 1.614 64.832 63.200 0.030 0.000 0.902 216 S HN -0.150 nan 8.310 nan 0.000 0.516 217 P HA -0.134 nan 4.420 nan 0.000 0.216 217 P C 1.135 178.396 177.300 -0.064 0.000 1.154 217 P CA 1.315 64.362 63.100 -0.088 0.000 0.865 217 P CB -0.074 31.564 31.700 -0.103 0.000 0.789 218 L N -3.473 117.717 121.223 -0.054 0.000 2.552 218 L HA 0.084 4.424 4.340 0.001 0.000 0.227 218 L C 1.453 178.290 176.870 -0.055 0.000 1.146 218 L CA 0.528 55.339 54.840 -0.048 0.000 0.858 218 L CB -0.987 41.049 42.059 -0.039 0.000 0.969 218 L HN -0.064 nan 8.230 nan 0.000 0.451 219 R N 1.471 121.930 120.500 -0.067 0.000 3.422 219 R HA -0.212 4.128 4.340 0.001 0.000 0.267 219 R C 0.280 176.512 176.300 -0.113 0.000 1.074 219 R CA 1.553 57.605 56.100 -0.080 0.000 0.718 219 R CB -3.041 27.233 30.300 -0.044 0.000 1.157 219 R HN 0.760 nan 8.270 nan 0.000 0.440 220 R N -1.588 118.839 120.500 -0.122 0.000 2.733 220 R HA 0.572 4.912 4.340 0.001 0.000 0.272 220 R C -0.970 175.250 176.300 -0.134 0.000 1.029 220 R CA -0.601 55.416 56.100 -0.139 0.000 0.888 220 R CB 0.864 31.109 30.300 -0.093 0.000 1.251 220 R HN 0.214 nan 8.270 nan 0.000 0.464 221 N N -0.186 118.432 118.700 -0.137 0.000 2.513 221 N HA 0.182 4.922 4.740 0.001 0.000 0.274 221 N C -0.802 174.666 175.510 -0.070 0.000 1.189 221 N CA -0.179 52.803 53.050 -0.114 0.000 0.975 221 N CB 1.207 39.620 38.487 -0.123 0.000 1.157 221 N HN 0.426 nan 8.380 nan 0.000 0.465 222 T N 0.948 115.470 114.554 -0.052 0.000 2.946 222 T HA 0.096 4.447 4.350 0.001 0.000 0.311 222 T C 0.502 175.185 174.700 -0.028 0.000 1.063 222 T CA 0.036 62.120 62.100 -0.027 0.000 1.139 222 T CB 0.019 68.880 68.868 -0.011 0.000 0.994 222 T HN 0.602 nan 8.240 nan 0.000 0.547 223 T N 0.716 115.261 114.554 -0.016 0.000 2.949 223 T HA 0.519 4.869 4.350 0.001 0.000 0.287 223 T C 1.582 176.285 174.700 0.005 0.000 1.034 223 T CA -1.148 60.948 62.100 -0.007 0.000 1.018 223 T CB 0.863 69.728 68.868 -0.005 0.000 1.135 223 T HN 0.357 nan 8.240 nan 0.000 0.532 224 L N 0.178 121.415 121.223 0.022 0.000 2.042 224 L HA -0.080 4.260 4.340 0.001 0.000 0.210 224 L C 2.236 179.110 176.870 0.007 0.000 1.076 224 L CA 1.472 56.332 54.840 0.032 0.000 0.749 224 L CB -0.658 41.451 42.059 0.083 0.000 0.893 224 L HN 0.687 nan 8.230 nan 0.000 0.432 225 D N 0.024 120.426 120.400 0.003 0.000 2.178 225 D HA -0.172 4.469 4.640 0.001 0.000 0.201 225 D C 1.798 178.090 176.300 -0.013 0.000 0.980 225 D CA 1.022 55.014 54.000 -0.013 0.000 0.842 225 D CB -0.177 40.617 40.800 -0.009 0.000 0.948 225 D HN 0.287 nan 8.370 nan 0.000 0.472 226 D N -0.094 120.302 120.400 -0.007 0.000 2.097 226 D HA -0.101 4.540 4.640 0.001 0.000 0.195 226 D C 2.269 178.568 176.300 -0.001 0.000 0.989 226 D CA 0.547 54.545 54.000 -0.004 0.000 0.827 226 D CB -0.219 40.581 40.800 -0.000 0.000 0.966 226 D HN 0.085 nan 8.370 nan 0.000 0.456 227 V N 0.927 120.841 119.914 -0.000 0.000 2.358 227 V HA -0.115 4.005 4.120 0.001 0.000 0.246 227 V C 2.559 178.646 176.094 -0.011 0.000 1.047 227 V CA 1.855 64.156 62.300 0.001 0.000 1.035 227 V CB -0.976 30.851 31.823 0.006 0.000 0.658 227 V HN 0.224 nan 8.190 nan 0.000 0.452 228 G N 0.387 109.171 108.800 -0.026 0.000 2.476 228 G HA2 -0.232 3.728 3.960 0.001 0.000 0.218 228 G HA3 -0.232 3.728 3.960 0.001 0.000 0.218 228 G C 1.629 176.506 174.900 -0.039 0.000 1.164 228 G CA 1.136 46.207 45.100 -0.049 0.000 0.768 228 G HN 0.585 nan 8.290 nan 0.000 0.560 229 G N 0.981 109.767 108.800 -0.023 0.000 2.418 229 G HA2 0.055 4.015 3.960 0.001 0.000 0.217 229 G HA3 0.055 4.015 3.960 0.001 0.000 0.217 229 G C 2.070 176.982 174.900 0.021 0.000 1.158 229 G CA 1.535 46.629 45.100 -0.009 0.000 0.771 229 G HN 0.685 nan 8.290 nan 0.000 0.545 230 A N 1.105 123.942 122.820 0.029 0.000 1.933 230 A HA 0.287 4.608 4.320 0.001 0.000 0.218 230 A C 2.794 180.417 177.584 0.064 0.000 1.175 230 A CA 2.188 54.269 52.037 0.073 0.000 0.628 230 A CB -0.709 18.324 19.000 0.054 0.000 0.814 230 A HN 0.763 nan 8.150 nan 0.000 0.444 231 A N -0.263 122.560 122.820 0.004 0.000 1.898 231 A HA -0.014 4.306 4.320 0.001 0.000 0.216 231 A C 2.155 179.687 177.584 -0.086 0.000 1.181 231 A CA 1.394 53.405 52.037 -0.043 0.000 0.620 231 A CB -0.578 18.388 19.000 -0.057 0.000 0.819 231 A HN 0.467 nan 8.150 nan 0.000 0.442 232 L N -1.780 119.404 121.223 -0.066 0.000 2.012 232 L HA -0.233 4.107 4.340 0.001 0.000 0.210 232 L C 2.602 179.455 176.870 -0.028 0.000 1.073 232 L CA 1.961 56.754 54.840 -0.078 0.000 0.748 232 L CB -0.715 41.312 42.059 -0.053 0.000 0.891 232 L HN 0.620 nan 8.230 nan 0.000 0.431 233 Y N 0.852 121.108 120.300 -0.073 0.000 2.053 233 Y HA -0.289 4.261 4.550 0.001 0.000 0.277 233 Y C 2.265 178.131 175.900 -0.056 0.000 1.159 233 Y CA 1.732 59.798 58.100 -0.056 0.000 1.125 233 Y CB -0.530 37.906 38.460 -0.040 0.000 0.969 233 Y HN 0.000 nan 8.280 nan 0.000 0.492 234 L N -0.564 120.468 121.223 -0.320 0.000 2.217 234 L HA -0.135 4.205 4.340 0.001 0.000 0.211 234 L C 2.181 178.879 176.870 -0.286 0.000 1.107 234 L CA 0.767 55.339 54.840 -0.447 0.000 0.783 234 L CB -0.297 41.634 42.059 -0.212 0.000 0.919 234 L HN 0.288 nan 8.230 nan 0.000 0.442 235 L N -1.421 119.663 121.223 -0.231 0.000 2.477 235 L HA 0.081 4.422 4.340 0.001 0.000 0.220 235 L C 1.519 178.252 176.870 -0.229 0.000 1.106 235 L CA -0.139 54.556 54.840 -0.242 0.000 0.851 235 L CB -0.032 41.782 42.059 -0.407 0.000 0.994 235 L HN 0.248 nan 8.230 nan 0.000 0.462 236 S N -1.800 113.783 115.700 -0.195 0.000 2.694 236 S HA 0.162 4.633 4.470 0.001 0.000 0.278 236 S C 0.633 175.171 174.600 -0.103 0.000 1.152 236 S CA -0.643 57.477 58.200 -0.132 0.000 1.010 236 S CB 0.956 64.099 63.200 -0.095 0.000 1.104 236 S HN -0.001 nan 8.310 nan 0.000 0.547 237 D N 0.345 120.709 120.400 -0.061 0.000 2.310 237 D HA 0.039 4.679 4.640 0.001 0.000 0.212 237 D C 1.718 178.003 176.300 -0.025 0.000 0.965 237 D CA 0.530 54.505 54.000 -0.041 0.000 0.879 237 D CB -0.459 40.328 40.800 -0.022 0.000 0.921 237 D HN 0.435 nan 8.370 nan 0.000 0.510 238 L N 0.038 121.261 121.223 -0.001 0.000 2.127 238 L HA -0.077 4.263 4.340 0.001 0.000 0.211 238 L C 2.144 179.072 176.870 0.096 0.000 1.089 238 L CA 1.314 56.215 54.840 0.101 0.000 0.757 238 L CB -0.380 41.808 42.059 0.215 0.000 0.899 238 L HN 0.082 nan 8.230 nan 0.000 0.434 239 G N -1.148 107.510 108.800 -0.235 0.000 3.233 239 G HA2 0.005 3.966 3.960 0.001 0.000 0.227 239 G HA3 0.005 3.966 3.960 0.001 0.000 0.227 239 G C 1.435 176.177 174.900 -0.263 0.000 1.175 239 G CA -0.375 44.362 45.100 -0.605 0.000 0.781 239 G HN 0.207 nan 8.290 nan 0.000 0.542 240 R N -0.018 120.415 120.500 -0.111 0.000 2.139 240 R HA -0.088 4.252 4.340 0.001 0.000 0.243 240 R C 2.411 178.688 176.300 -0.037 0.000 1.145 240 R CA 1.239 57.302 56.100 -0.062 0.000 0.976 240 R CB -0.033 30.251 30.300 -0.027 0.000 0.866 240 R HN 0.305 nan 8.270 nan 0.000 0.449 241 G N -0.818 107.977 108.800 -0.008 0.000 3.141 241 G HA2 0.006 3.966 3.960 0.001 0.000 0.218 241 G HA3 0.006 3.966 3.960 0.001 0.000 0.218 241 G C -0.172 174.741 174.900 0.022 0.000 1.170 241 G CA -0.066 45.044 45.100 0.015 0.000 0.769 241 G HN 0.076 nan 8.290 nan 0.000 0.546 242 T N 0.315 114.866 114.554 -0.005 0.000 2.786 242 T HA 0.602 4.952 4.350 0.001 0.000 0.283 242 T C -0.695 173.989 174.700 -0.027 0.000 0.992 242 T CA -0.183 61.921 62.100 0.007 0.000 0.954 242 T CB 2.149 71.048 68.868 0.051 0.000 0.934 242 T HN 0.023 nan 8.240 nan 0.000 0.440 243 T N 0.937 115.488 114.554 -0.005 0.000 2.853 243 T HA 0.561 4.912 4.350 0.001 0.000 0.311 243 T C 0.863 175.566 174.700 0.005 0.000 1.307 243 T CA 0.678 62.775 62.100 -0.005 0.000 1.019 243 T CB 1.041 69.903 68.868 -0.009 0.000 1.264 243 T HN 0.989 nan 8.240 nan 0.000 0.497 244 G N 1.992 110.801 108.800 0.015 0.000 2.168 244 G HA2 -0.187 3.773 3.960 0.001 0.000 0.263 244 G HA3 -0.187 3.773 3.960 0.001 0.000 0.263 244 G C -0.056 174.855 174.900 0.019 0.000 0.977 244 G CA 0.861 45.972 45.100 0.017 0.000 0.659 244 G HN 0.852 nan 8.290 nan 0.000 0.533 245 E N 0.442 120.653 120.200 0.017 0.000 2.242 245 E HA 0.695 5.045 4.350 0.001 0.000 0.275 245 E C -0.140 176.453 176.600 -0.011 0.000 1.002 245 E CA -0.239 56.167 56.400 0.010 0.000 0.841 245 E CB 0.957 30.672 29.700 0.025 0.000 1.109 245 E HN 0.043 nan 8.360 nan 0.000 0.394 246 T N 3.214 117.739 114.554 -0.047 0.000 2.788 246 T HA 0.389 4.739 4.350 0.001 0.000 0.296 246 T C -0.859 173.713 174.700 -0.214 0.000 1.009 246 T CA -0.579 61.449 62.100 -0.121 0.000 0.949 246 T CB 0.575 69.361 68.868 -0.135 0.000 0.946 246 T HN 0.238 nan 8.240 nan 0.000 0.453 247 V N 4.484 124.300 119.914 -0.164 0.000 2.407 247 V HA 0.272 4.393 4.120 0.001 0.000 0.278 247 V C 0.013 175.967 176.094 -0.233 0.000 1.037 247 V CA -0.891 61.325 62.300 -0.140 0.000 0.900 247 V CB 0.495 32.318 31.823 0.001 0.000 0.983 247 V HN 0.851 nan 8.190 nan 0.000 0.459 248 H N 2.802 121.787 119.070 -0.141 0.000 2.742 248 H HA 0.433 4.989 4.556 0.001 0.000 0.302 248 H C -0.211 175.072 175.328 -0.074 0.000 1.069 248 H CA -0.172 55.768 56.048 -0.179 0.000 1.446 248 H CB 1.015 30.456 29.762 -0.535 0.000 1.462 248 H HN 0.405 nan 8.280 nan 0.000 0.499 249 V N 4.148 124.109 119.914 0.078 0.000 2.313 249 V HA 0.116 4.236 4.120 0.001 0.000 0.262 249 V C -0.271 175.870 176.094 0.078 0.000 1.011 249 V CA -0.474 61.864 62.300 0.063 0.000 0.858 249 V CB 0.438 32.283 31.823 0.036 0.000 1.104 249 V HN 0.963 nan 8.190 nan 0.000 0.456 250 D N -0.091 120.370 120.400 0.103 0.000 2.615 250 D HA 0.050 4.691 4.640 0.001 0.000 0.274 250 D C 0.598 176.949 176.300 0.084 0.000 1.512 250 D CA -0.167 53.895 54.000 0.104 0.000 0.803 250 D CB -0.277 40.615 40.800 0.154 0.000 1.182 250 D HN 0.315 nan 8.370 nan 0.000 0.473 251 C N 0.517 119.851 119.300 0.057 0.000 4.297 251 C HA 0.068 4.528 4.460 0.001 0.000 0.290 251 C C 1.904 176.904 174.990 0.017 0.000 1.444 251 C CA 1.224 60.256 59.018 0.024 0.000 1.982 251 C CB -1.942 25.794 27.740 -0.006 0.000 1.276 251 C HN 1.095 nan 8.230 nan 0.000 0.797 252 G N -2.300 106.531 108.800 0.051 0.000 2.176 252 G HA2 -0.392 3.568 3.960 0.001 0.000 0.232 252 G HA3 -0.392 3.568 3.960 0.001 0.000 0.232 252 G C 0.336 175.102 174.900 -0.223 0.000 0.986 252 G CA 0.519 45.574 45.100 -0.076 0.000 0.643 252 G HN 0.962 nan 8.290 nan 0.000 0.522 253 Y N 2.294 122.486 120.300 -0.181 0.000 2.207 253 Y HA -0.230 4.320 4.550 0.001 0.000 0.287 253 Y C 2.790 178.421 175.900 -0.448 0.000 1.156 253 Y CA 2.586 60.531 58.100 -0.259 0.000 1.182 253 Y CB -0.177 38.167 38.460 -0.193 0.000 0.979 253 Y HN 0.691 nan 8.280 nan 0.000 0.521 254 H N -0.918 117.779 119.070 -0.621 0.000 2.518 254 H HA -0.085 4.472 4.556 0.001 0.000 0.292 254 H C 1.925 176.937 175.328 -0.527 0.000 1.068 254 H CA 1.628 57.132 56.048 -0.906 0.000 1.275 254 H CB -1.317 27.863 29.762 -0.970 0.000 1.375 254 H HN 0.410 nan 8.280 nan 0.000 0.563 255 V N -0.613 118.715 119.914 -0.976 0.000 3.541 255 V HA 0.176 4.297 4.120 0.001 0.000 0.267 255 V C 0.944 176.802 176.094 -0.394 0.000 1.213 255 V CA -0.220 61.723 62.300 -0.596 0.000 1.149 255 V CB -0.514 30.991 31.823 -0.530 0.000 0.822 255 V HN 0.064 nan 8.190 nan 0.000 0.462 256 V N 2.277 121.898 119.914 -0.490 0.000 2.455 256 V HA 0.547 4.667 4.120 0.001 0.000 0.273 256 V C 1.644 177.610 176.094 -0.212 0.000 1.045 256 V CA 0.884 62.967 62.300 -0.362 0.000 0.976 256 V CB 0.561 32.074 31.823 -0.516 0.000 0.993 256 V HN 0.444 nan 8.190 nan 0.000 0.475 257 G N 3.125 111.862 108.800 -0.105 0.000 2.887 257 G HA2 0.109 4.069 3.960 0.001 0.000 0.211 257 G HA3 0.109 4.069 3.960 0.001 0.000 0.211 257 G C 0.634 175.550 174.900 0.025 0.000 1.152 257 G CA 0.617 45.699 45.100 -0.030 0.000 0.769 257 G HN 0.639 nan 8.290 nan 0.000 0.541 258 M N -2.020 117.607 119.600 0.045 0.000 1.697 258 M HA 0.407 4.887 4.480 0.001 0.000 0.172 258 M C -0.912 175.521 176.300 0.223 0.000 1.541 258 M CA 0.099 55.472 55.300 0.122 0.000 0.808 258 M CB 0.995 33.642 32.600 0.079 0.000 1.591 258 M HN -0.085 nan 8.290 nan 0.000 0.612 259 K N 0.395 120.864 120.400 0.115 0.000 2.653 259 K HA 0.241 4.561 4.320 0.001 0.000 0.274 259 K C -1.600 174.976 176.600 -0.041 0.000 0.974 259 K CA -0.358 55.972 56.287 0.072 0.000 0.868 259 K CB 1.784 34.386 32.500 0.170 0.000 1.408 259 K HN 0.187 nan 8.250 nan 0.000 0.397 260 S N 1.620 117.247 115.700 -0.122 0.000 2.562 260 S HA 0.559 5.029 4.470 0.001 0.000 0.281 260 S C -0.061 174.498 174.600 -0.068 0.000 1.333 260 S CA 0.213 58.352 58.200 -0.101 0.000 1.052 260 S CB 0.232 63.359 63.200 -0.122 0.000 0.884 260 S HN 0.611 nan 8.310 nan 0.000 0.506 261 V N 0.000 119.885 119.914 -0.048 0.000 2.409 261 V HA 0.000 4.120 4.120 0.001 0.000 0.244 261 V CA 0.000 62.281 62.300 -0.032 0.000 1.235 261 V CB 0.000 31.812 31.823 -0.018 0.000 1.184 261 V HN 0.000 nan 8.190 nan 0.000 0.556