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 3kl9_1_F DATA FIRST_RESID 3 DATA SEQUENCE TLFSKIKEVT ELAAVSGHEA PVRAYLREKL TPHVDEVVTD GLGGIFGIKH DATA SEQUENCE SEAVDAPRVL VASHMDEVGF MVSEIKPDGT FRVVEIGGWN PMVVSSQRFK DATA SEQUENCE LLTRDGHEIP VISGXXXXXX XXXXXXXXXP AIADIVFDGG FADKAEAESF DATA SEQUENCE GIRPGDTIVP DSSAILTANE KNIISKAWDN RYGVLMVSEL AEALSGQKLG DATA SEQUENCE NELYLGSNVQ EEVGLRGAHT STTKFDPEVF LAVDCSPAGD VYGGQGKIGD DATA SEQUENCE GTLIRFYDPG HLLLPGMKDF LLTTAEEAGI KYQYYCGKGG TDAGAAHLKN DATA SEQUENCE GGVPSTTIGV CARYIHSHQT LYAMDDFLEA QAFLQALVKK LDRSTVDLIK DATA SEQUENCE HY 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 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.717 174.700 0.028 0.000 1.109 3 T CA 0.000 62.126 62.100 0.043 0.000 1.349 3 T CB 0.000 68.889 68.868 0.035 0.000 0.612 4 L N 1.206 122.446 121.223 0.028 0.000 2.046 4 L HA 0.043 4.383 4.340 0.001 0.000 0.208 4 L C 2.159 179.015 176.870 -0.023 0.000 1.077 4 L CA 2.141 56.967 54.840 -0.024 0.000 0.747 4 L CB -0.477 41.565 42.059 -0.029 0.000 0.896 4 L HN 0.448 nan 8.230 nan 0.000 0.432 5 F N 0.202 120.095 119.950 -0.095 0.000 2.126 5 F HA -0.286 4.241 4.527 0.000 0.000 0.299 5 F C 2.557 178.317 175.800 -0.066 0.000 1.096 5 F CA 1.914 59.853 58.000 -0.101 0.000 1.255 5 F CB -0.095 38.849 39.000 -0.094 0.000 0.997 5 F HN 0.029 nan 8.300 nan 0.000 0.479 6 S N 0.512 116.097 115.700 -0.191 0.000 2.353 6 S HA -0.241 4.229 4.470 0.001 0.000 0.222 6 S C 1.815 176.288 174.600 -0.211 0.000 1.035 6 S CA 1.809 59.864 58.200 -0.242 0.000 1.025 6 S CB -0.338 62.825 63.200 -0.062 0.000 0.902 6 S HN 0.386 nan 8.310 nan 0.000 0.440 7 K N 0.689 121.019 120.400 -0.117 0.000 2.063 7 K HA -0.014 4.306 4.320 0.001 0.000 0.208 7 K C 1.965 178.509 176.600 -0.093 0.000 1.048 7 K CA 1.255 57.505 56.287 -0.061 0.000 0.928 7 K CB -0.294 32.191 32.500 -0.025 0.000 0.713 7 K HN 0.340 nan 8.250 nan 0.000 0.442 8 I N 1.018 121.497 120.570 -0.151 0.000 2.252 8 I HA -0.258 3.913 4.170 0.001 0.000 0.245 8 I C 2.520 178.541 176.117 -0.160 0.000 1.102 8 I CA 1.062 62.308 61.300 -0.089 0.000 1.385 8 I CB -0.153 37.763 38.000 -0.140 0.000 1.064 8 I HN 0.151 nan 8.210 nan 0.000 0.414 9 K N 1.112 121.268 120.400 -0.406 0.000 2.097 9 K HA -0.262 4.059 4.320 0.001 0.000 0.206 9 K C 2.070 178.545 176.600 -0.208 0.000 1.049 9 K CA 1.661 57.705 56.287 -0.405 0.000 0.933 9 K CB -0.040 32.031 32.500 -0.716 0.000 0.717 9 K HN 0.281 nan 8.250 nan 0.000 0.442 10 E N 0.218 120.309 120.200 -0.182 0.000 2.031 10 E HA -0.173 4.178 4.350 0.001 0.000 0.193 10 E C 1.927 178.417 176.600 -0.184 0.000 0.994 10 E CA 1.768 58.088 56.400 -0.133 0.000 0.800 10 E CB 0.050 29.706 29.700 -0.072 0.000 0.752 10 E HN 0.297 nan 8.360 nan 0.000 0.447 11 V N -0.532 119.251 119.914 -0.219 0.000 2.548 11 V HA -0.139 3.981 4.120 0.001 0.000 0.249 11 V C 2.414 178.430 176.094 -0.129 0.000 1.055 11 V CA 1.935 64.056 62.300 -0.298 0.000 1.065 11 V CB -1.279 30.375 31.823 -0.282 0.000 0.681 11 V HN 0.377 nan 8.190 nan 0.000 0.462 12 T N -2.030 112.514 114.554 -0.017 0.000 3.055 12 T HA 0.021 4.371 4.350 0.001 0.000 0.265 12 T C 1.537 176.246 174.700 0.015 0.000 1.111 12 T CA 1.337 63.469 62.100 0.054 0.000 1.118 12 T CB -0.335 68.625 68.868 0.153 0.000 0.909 12 T HN 0.638 nan 8.240 nan 0.000 0.501 13 E N 0.319 120.504 120.200 -0.026 0.000 2.472 13 E HA 0.288 4.639 4.350 0.001 0.000 0.196 13 E C 0.099 176.689 176.600 -0.017 0.000 1.033 13 E CA -0.302 56.091 56.400 -0.012 0.000 0.886 13 E CB 0.109 29.797 29.700 -0.020 0.000 0.944 13 E HN 0.531 nan 8.360 nan 0.000 0.492 14 L N 1.083 122.276 121.223 -0.050 0.000 2.467 14 L HA 0.156 4.496 4.340 0.001 0.000 0.270 14 L C 0.215 177.082 176.870 -0.005 0.000 1.205 14 L CA -0.435 54.381 54.840 -0.040 0.000 0.828 14 L CB 0.549 42.551 42.059 -0.095 0.000 1.101 14 L HN -0.013 nan 8.230 nan 0.000 0.479 15 A N 2.793 125.623 122.820 0.017 0.000 2.316 15 A HA 0.741 5.061 4.320 0.001 0.000 0.324 15 A C -0.267 177.345 177.584 0.047 0.000 1.375 15 A CA -0.310 51.752 52.037 0.041 0.000 0.882 15 A CB 0.708 19.741 19.000 0.055 0.000 1.152 15 A HN 0.721 nan 8.150 nan 0.000 0.512 16 A N 3.163 126.013 122.820 0.050 0.000 2.679 16 A HA 0.574 4.894 4.320 0.001 0.000 0.288 16 A C -0.484 177.147 177.584 0.078 0.000 1.160 16 A CA -0.280 51.797 52.037 0.068 0.000 0.763 16 A CB 0.460 19.493 19.000 0.055 0.000 1.270 16 A HN 0.826 nan 8.150 nan 0.000 0.417 17 V N 1.843 121.809 119.914 0.087 0.000 2.924 17 V HA 0.174 4.294 4.120 0.001 0.000 0.305 17 V C 1.113 177.289 176.094 0.136 0.000 1.073 17 V CA 0.063 62.414 62.300 0.086 0.000 1.098 17 V CB 1.612 33.461 31.823 0.042 0.000 1.000 17 V HN 0.934 nan 8.190 nan 0.000 0.484 18 S N 3.214 118.973 115.700 0.099 0.000 2.599 18 S HA 0.248 4.718 4.470 0.001 0.000 0.303 18 S C 1.291 175.970 174.600 0.132 0.000 1.267 18 S CA 0.645 58.898 58.200 0.088 0.000 1.055 18 S CB 0.110 63.335 63.200 0.041 0.000 0.790 18 S HN 1.624 nan 8.310 nan 0.000 0.500 19 G N 2.061 110.875 108.800 0.024 0.000 2.225 19 G HA2 -0.226 3.734 3.960 0.001 0.000 0.254 19 G HA3 -0.226 3.734 3.960 0.001 0.000 0.254 19 G C 0.078 174.718 174.900 -0.434 0.000 0.988 19 G CA 0.172 45.174 45.100 -0.164 0.000 0.625 19 G HN 0.841 nan 8.290 nan 0.000 0.527 20 H N 0.571 119.649 119.070 0.015 0.000 2.779 20 H HA 0.188 4.745 4.556 0.000 0.000 0.230 20 H C 0.716 176.056 175.328 0.020 0.000 1.365 20 H CA 0.308 56.365 56.048 0.015 0.000 1.086 20 H CB 0.391 30.160 29.762 0.012 0.000 2.038 20 H HN 0.620 nan 8.280 nan 0.000 0.558 21 E N 0.237 120.479 120.200 0.069 0.000 2.403 21 E HA 0.142 4.492 4.350 0.001 0.000 0.188 21 E C 1.514 178.141 176.600 0.045 0.000 1.056 21 E CA 0.066 56.501 56.400 0.058 0.000 0.892 21 E CB 0.292 30.019 29.700 0.045 0.000 1.049 21 E HN 0.334 nan 8.360 nan 0.000 0.465 22 A N 2.827 125.675 122.820 0.047 0.000 1.903 22 A HA -0.173 4.148 4.320 0.001 0.000 0.219 22 A C -0.095 177.516 177.584 0.045 0.000 1.191 22 A CA 1.602 53.664 52.037 0.040 0.000 0.638 22 A CB -1.493 17.532 19.000 0.042 0.000 0.823 22 A HN 0.269 nan 8.150 nan 0.000 0.451 23 P HA -0.053 nan 4.420 nan 0.000 0.218 23 P C 1.496 178.833 177.300 0.062 0.000 1.149 23 P CA 1.107 64.237 63.100 0.051 0.000 0.817 23 P CB -0.092 31.634 31.700 0.042 0.000 0.785 24 V N -0.045 119.897 119.914 0.047 0.000 2.488 24 V HA -0.143 3.977 4.120 0.001 0.000 0.246 24 V C 2.677 178.828 176.094 0.095 0.000 1.046 24 V CA 1.478 63.810 62.300 0.053 0.000 1.053 24 V CB -0.988 30.835 31.823 0.001 0.000 0.679 24 V HN 0.049 nan 8.190 nan 0.000 0.458 25 R N 0.829 121.360 120.500 0.053 0.000 2.091 25 R HA -0.180 4.160 4.340 0.001 0.000 0.238 25 R C 2.247 178.571 176.300 0.039 0.000 1.136 25 R CA 1.833 57.950 56.100 0.030 0.000 0.959 25 R CB -0.459 29.849 30.300 0.013 0.000 0.856 25 R HN 0.456 nan 8.270 nan 0.000 0.437 26 A N 0.016 122.869 122.820 0.055 0.000 1.933 26 A HA -0.212 4.108 4.320 0.001 0.000 0.218 26 A C 2.018 179.638 177.584 0.058 0.000 1.175 26 A CA 1.331 53.395 52.037 0.045 0.000 0.628 26 A CB -0.868 18.161 19.000 0.047 0.000 0.814 26 A HN 0.666 nan 8.150 nan 0.000 0.444 27 Y N 0.237 120.527 120.300 -0.017 0.000 2.145 27 Y HA -0.169 4.381 4.550 0.001 0.000 0.286 27 Y C 1.950 177.836 175.900 -0.023 0.000 1.145 27 Y CA 1.994 60.083 58.100 -0.017 0.000 1.148 27 Y CB -0.277 38.173 38.460 -0.017 0.000 0.981 27 Y HN 0.204 nan 8.280 nan 0.000 0.507 28 L N 0.082 121.315 121.223 0.016 0.000 2.093 28 L HA -0.180 4.161 4.340 0.001 0.000 0.208 28 L C 2.812 179.604 176.870 -0.130 0.000 1.085 28 L CA 1.567 56.350 54.840 -0.095 0.000 0.755 28 L CB -0.500 41.555 42.059 -0.007 0.000 0.904 28 L HN 0.225 nan 8.230 nan 0.000 0.435 29 R N 0.263 120.713 120.500 -0.083 0.000 2.080 29 R HA -0.244 4.097 4.340 0.001 0.000 0.236 29 R C 2.264 178.506 176.300 -0.097 0.000 1.137 29 R CA 1.939 57.995 56.100 -0.074 0.000 0.943 29 R CB -0.320 29.954 30.300 -0.042 0.000 0.846 29 R HN 0.304 nan 8.270 nan 0.000 0.431 30 E N 0.717 120.847 120.200 -0.116 0.000 2.085 30 E HA -0.221 4.130 4.350 0.001 0.000 0.194 30 E C 1.475 177.981 176.600 -0.156 0.000 0.994 30 E CA 1.479 57.802 56.400 -0.128 0.000 0.801 30 E CB 0.089 29.716 29.700 -0.121 0.000 0.743 30 E HN 0.384 nan 8.360 nan 0.000 0.453 31 K N -0.260 119.997 120.400 -0.239 0.000 2.305 31 K HA -0.056 4.264 4.320 0.001 0.000 0.199 31 K C 2.059 178.648 176.600 -0.019 0.000 1.047 31 K CA 0.186 56.362 56.287 -0.185 0.000 0.976 31 K CB 0.163 32.430 32.500 -0.388 0.000 0.765 31 K HN 0.105 nan 8.250 nan 0.000 0.474 32 L N 0.816 122.006 121.223 -0.055 0.000 2.102 32 L HA -0.034 4.306 4.340 0.001 0.000 0.202 32 L C 2.198 179.054 176.870 -0.022 0.000 1.076 32 L CA 1.725 56.562 54.840 -0.006 0.000 0.761 32 L CB -0.979 41.047 42.059 -0.055 0.000 0.921 32 L HN 0.051 nan 8.230 nan 0.000 0.444 33 T N 0.575 115.083 114.554 -0.077 0.000 2.685 33 T HA -0.156 4.194 4.350 0.001 0.000 0.268 33 T C -0.421 174.185 174.700 -0.156 0.000 1.034 33 T CA 1.988 64.028 62.100 -0.101 0.000 1.149 33 T CB -1.099 67.715 68.868 -0.090 0.000 0.860 33 T HN 0.254 nan 8.240 nan 0.000 0.449 34 P HA -0.042 nan 4.420 nan 0.000 0.221 34 P C 0.815 177.845 177.300 -0.450 0.000 1.150 34 P CA 1.002 63.846 63.100 -0.426 0.000 0.800 34 P CB -0.018 31.287 31.700 -0.659 0.000 0.787 35 H N -2.086 116.946 119.070 -0.063 0.000 2.505 35 H HA 0.392 4.948 4.556 0.001 0.000 0.286 35 H C 0.038 175.322 175.328 -0.074 0.000 1.072 35 H CA -0.025 55.986 56.048 -0.061 0.000 1.141 35 H CB 0.503 30.230 29.762 -0.058 0.000 1.550 35 H HN -0.012 nan 8.280 nan 0.000 0.547 36 V N 0.974 120.872 119.914 -0.028 0.000 2.971 36 V HA 0.023 4.144 4.120 0.001 0.000 0.309 36 V C 0.302 176.333 176.094 -0.105 0.000 1.130 36 V CA -0.664 61.590 62.300 -0.076 0.000 0.964 36 V CB 3.173 34.945 31.823 -0.086 0.000 1.029 36 V HN 0.125 nan 8.190 nan 0.000 0.427 37 D N 1.865 122.171 120.400 -0.156 0.000 2.234 37 D HA 0.055 4.695 4.640 0.001 0.000 0.205 37 D C 0.509 176.739 176.300 -0.118 0.000 0.962 37 D CA 1.084 55.007 54.000 -0.128 0.000 0.855 37 D CB 0.795 41.495 40.800 -0.166 0.000 0.951 37 D HN 0.633 nan 8.370 nan 0.000 0.500 38 E N -0.389 119.704 120.200 -0.177 0.000 2.381 38 E HA 0.258 4.608 4.350 0.001 0.000 0.286 38 E C -1.854 174.666 176.600 -0.133 0.000 0.960 38 E CA -0.366 55.958 56.400 -0.128 0.000 0.793 38 E CB 2.328 31.952 29.700 -0.126 0.000 1.225 38 E HN -0.314 nan 8.360 nan 0.000 0.420 39 V N 4.321 124.193 119.914 -0.069 0.000 2.350 39 V HA 0.405 4.525 4.120 0.001 0.000 0.285 39 V C 0.041 176.143 176.094 0.014 0.000 1.014 39 V CA -0.636 61.639 62.300 -0.043 0.000 0.831 39 V CB 1.074 32.876 31.823 -0.036 0.000 1.000 39 V HN 0.482 nan 8.190 nan 0.000 0.433 40 V N 1.978 121.923 119.914 0.052 0.000 2.994 40 V HA 0.850 4.970 4.120 0.001 0.000 0.318 40 V C -0.145 176.116 176.094 0.279 0.000 1.085 40 V CA -0.450 61.947 62.300 0.162 0.000 0.998 40 V CB 1.998 33.958 31.823 0.227 0.000 1.063 40 V HN 0.670 nan 8.190 nan 0.000 0.447 41 T N 1.214 115.953 114.554 0.309 0.000 2.924 41 T HA 0.560 4.910 4.350 0.001 0.000 0.291 41 T C -0.981 173.925 174.700 0.342 0.000 1.045 41 T CA -0.248 62.040 62.100 0.313 0.000 1.015 41 T CB 1.616 70.582 68.868 0.163 0.000 1.103 41 T HN 1.197 nan 8.240 nan 0.000 0.496 42 D N 0.510 121.088 120.400 0.295 0.000 2.529 42 D HA 0.402 5.043 4.640 0.001 0.000 0.273 42 D C 1.510 177.843 176.300 0.055 0.000 1.197 42 D CA -0.260 53.801 54.000 0.103 0.000 1.070 42 D CB 0.015 40.831 40.800 0.027 0.000 1.134 42 D HN 0.599 nan 8.370 nan 0.000 0.590 43 G N -1.134 107.663 108.800 -0.005 0.000 2.471 43 G HA2 -0.078 3.882 3.960 0.001 0.000 0.219 43 G HA3 -0.078 3.882 3.960 0.001 0.000 0.219 43 G C 1.027 175.927 174.900 0.001 0.000 1.125 43 G CA 0.318 45.413 45.100 -0.008 0.000 0.775 43 G HN 0.300 nan 8.290 nan 0.000 0.548 44 L N -0.566 120.665 121.223 0.013 0.000 2.664 44 L HA 0.425 4.765 4.340 0.001 0.000 0.233 44 L C 1.849 178.731 176.870 0.020 0.000 1.113 44 L CA 0.707 55.551 54.840 0.007 0.000 0.896 44 L CB 0.538 42.600 42.059 0.005 0.000 1.163 44 L HN 0.343 nan 8.230 nan 0.000 0.497 45 G N -1.651 107.180 108.800 0.052 0.000 2.227 45 G HA2 -0.146 3.814 3.960 0.001 0.000 0.168 45 G HA3 -0.146 3.814 3.960 0.001 0.000 0.168 45 G C 0.741 175.686 174.900 0.074 0.000 1.006 45 G CA -0.367 44.764 45.100 0.051 0.000 0.684 45 G HN 0.543 nan 8.290 nan 0.000 0.489 46 G N 0.568 109.450 108.800 0.137 0.000 2.398 46 G HA2 0.565 4.525 3.960 0.001 0.000 0.246 46 G HA3 0.565 4.525 3.960 0.001 0.000 0.246 46 G C 0.086 175.050 174.900 0.107 0.000 1.289 46 G CA 0.277 45.460 45.100 0.137 0.000 0.869 46 G HN 0.901 nan 8.290 nan 0.000 0.543 47 I N 0.130 120.580 120.570 -0.200 0.000 2.392 47 I HA 0.676 4.846 4.170 0.001 0.000 0.295 47 I C -0.693 175.104 176.117 -0.533 0.000 0.985 47 I CA -0.929 60.274 61.300 -0.161 0.000 1.221 47 I CB 1.451 39.367 38.000 -0.141 0.000 1.366 47 I HN 0.241 nan 8.210 nan 0.000 0.467 48 F N 2.458 122.425 119.950 0.028 0.000 2.581 48 F HA 0.713 5.240 4.527 0.001 0.000 0.311 48 F C 0.521 176.232 175.800 -0.148 0.000 1.113 48 F CA -0.806 57.153 58.000 -0.068 0.000 0.935 48 F CB 2.334 41.235 39.000 -0.164 0.000 1.232 48 F HN 0.645 nan 8.300 nan 0.000 0.445 49 G N 3.065 111.859 108.800 -0.010 0.000 2.332 49 G HA2 0.648 4.608 3.960 0.001 0.000 0.310 49 G HA3 0.648 4.608 3.960 0.001 0.000 0.310 49 G C -0.861 173.888 174.900 -0.251 0.000 1.123 49 G CA -0.548 44.482 45.100 -0.117 0.000 0.873 49 G HN 0.578 nan 8.290 nan 0.000 0.460 50 I N 1.352 121.687 120.570 -0.391 0.000 2.331 50 I HA 0.295 4.466 4.170 0.001 0.000 0.292 50 I C 0.267 176.058 176.117 -0.543 0.000 0.998 50 I CA -0.566 60.343 61.300 -0.652 0.000 1.267 50 I CB 1.854 39.348 38.000 -0.843 0.000 1.386 50 I HN 0.308 nan 8.210 nan 0.000 0.476 51 K N 6.281 126.413 120.400 -0.447 0.000 2.414 51 K HA 0.283 4.603 4.320 0.001 0.000 0.251 51 K C -0.410 176.037 176.600 -0.255 0.000 1.037 51 K CA -0.603 55.505 56.287 -0.299 0.000 0.980 51 K CB 0.347 32.753 32.500 -0.157 0.000 1.280 51 K HN 0.486 nan 8.250 nan 0.000 0.451 52 H N 0.818 119.823 119.070 -0.109 0.000 2.897 52 H HA -0.019 4.538 4.556 0.001 0.000 0.347 52 H C -0.016 175.286 175.328 -0.044 0.000 1.068 52 H CA 0.365 56.368 56.048 -0.074 0.000 1.426 52 H CB 1.460 31.187 29.762 -0.058 0.000 1.410 52 H HN 0.462 nan 8.280 nan 0.000 0.597 53 S N 1.173 116.941 115.700 0.113 0.000 2.509 53 S HA 0.141 4.611 4.470 0.001 0.000 0.297 53 S C 1.051 175.676 174.600 0.043 0.000 1.118 53 S CA -0.722 57.512 58.200 0.057 0.000 1.074 53 S CB 1.124 64.349 63.200 0.042 0.000 1.038 53 S HN 0.665 nan 8.310 nan 0.000 0.498 54 E N 2.040 122.255 120.200 0.025 0.000 2.299 54 E HA 0.197 4.547 4.350 0.001 0.000 0.193 54 E C 0.818 177.423 176.600 0.008 0.000 0.998 54 E CA 0.253 56.660 56.400 0.012 0.000 0.851 54 E CB 0.109 29.814 29.700 0.008 0.000 0.795 54 E HN 0.757 nan 8.360 nan 0.000 0.492 55 A N 0.557 123.383 122.820 0.011 0.000 2.507 55 A HA 0.012 4.332 4.320 0.001 0.000 0.235 55 A C 1.528 179.115 177.584 0.006 0.000 1.070 55 A CA -0.172 51.869 52.037 0.007 0.000 0.768 55 A CB 0.450 19.454 19.000 0.007 0.000 1.011 55 A HN 0.030 nan 8.150 nan 0.000 0.502 56 V N 1.074 120.989 119.914 0.002 0.000 2.223 56 V HA -0.161 3.959 4.120 0.001 0.000 0.244 56 V C 1.575 177.671 176.094 0.003 0.000 1.045 56 V CA 2.537 64.837 62.300 0.001 0.000 1.000 56 V CB -0.711 31.111 31.823 -0.001 0.000 0.635 56 V HN 0.966 nan 8.190 nan 0.000 0.445 57 D N -0.060 120.342 120.400 0.003 0.000 2.755 57 D HA 0.397 5.037 4.640 0.001 0.000 0.257 57 D C 0.366 176.670 176.300 0.007 0.000 1.291 57 D CA 0.050 54.053 54.000 0.004 0.000 0.836 57 D CB -0.180 40.620 40.800 -0.001 0.000 1.059 57 D HN 0.471 nan 8.370 nan 0.000 0.486 58 A N 1.983 124.811 122.820 0.014 0.000 2.566 58 A HA 0.272 4.593 4.320 0.001 0.000 0.245 58 A C -2.017 175.582 177.584 0.025 0.000 1.056 58 A CA -0.673 51.374 52.037 0.018 0.000 0.757 58 A CB -0.129 18.888 19.000 0.029 0.000 0.979 58 A HN 0.304 nan 8.150 nan 0.000 0.508 59 P HA 0.174 nan 4.420 nan 0.000 0.275 59 P C -0.604 176.719 177.300 0.039 0.000 1.227 59 P CA -0.230 62.877 63.100 0.010 0.000 0.781 59 P CB 0.612 32.300 31.700 -0.020 0.000 0.906 60 R N 1.597 122.125 120.500 0.048 0.000 2.370 60 R HA 0.325 4.665 4.340 0.001 0.000 0.309 60 R C -0.339 175.989 176.300 0.048 0.000 1.059 60 R CA -0.377 55.771 56.100 0.079 0.000 0.981 60 R CB 0.306 30.611 30.300 0.008 0.000 0.972 60 R HN 0.321 nan 8.270 nan 0.000 0.437 61 V N 5.360 125.331 119.914 0.095 0.000 2.495 61 V HA 0.282 4.402 4.120 0.001 0.000 0.298 61 V C -0.588 175.576 176.094 0.117 0.000 1.031 61 V CA -0.899 61.443 62.300 0.070 0.000 0.871 61 V CB 1.741 33.586 31.823 0.037 0.000 0.988 61 V HN 0.470 nan 8.190 nan 0.000 0.432 62 L N 6.455 127.749 121.223 0.119 0.000 2.313 62 L HA 0.718 5.058 4.340 0.001 0.000 0.283 62 L C -0.570 176.394 176.870 0.156 0.000 1.013 62 L CA 0.020 54.975 54.840 0.191 0.000 0.816 62 L CB 1.762 43.961 42.059 0.234 0.000 1.236 62 L HN 0.440 nan 8.230 nan 0.000 0.419 63 V N 4.843 124.839 119.914 0.136 0.000 2.409 63 V HA 0.897 5.017 4.120 0.001 0.000 0.291 63 V C -0.128 176.077 176.094 0.185 0.000 1.020 63 V CA -0.301 62.005 62.300 0.009 0.000 0.848 63 V CB 1.189 32.996 31.823 -0.026 0.000 0.990 63 V HN 0.963 nan 8.190 nan 0.000 0.430 64 A N 3.663 126.562 122.820 0.131 0.000 2.402 64 A HA 0.818 5.138 4.320 0.001 0.000 0.291 64 A C 0.024 177.688 177.584 0.134 0.000 1.051 64 A CA -0.278 51.951 52.037 0.320 0.000 0.716 64 A CB 1.706 21.128 19.000 0.702 0.000 1.223 64 A HN 0.889 nan 8.150 nan 0.000 0.425 65 S N 1.691 117.415 115.700 0.041 0.000 2.566 65 S HA 0.772 5.243 4.470 0.001 0.000 0.277 65 S C 0.091 174.745 174.600 0.091 0.000 1.150 65 S CA -0.203 57.982 58.200 -0.024 0.000 1.032 65 S CB 0.301 63.390 63.200 -0.184 0.000 1.157 65 S HN 1.237 nan 8.310 nan 0.000 0.507 66 H N -1.788 117.268 119.070 -0.024 0.000 2.930 66 H HA 0.451 5.007 4.556 0.001 0.000 0.371 66 H C -0.328 174.979 175.328 -0.035 0.000 1.169 66 H CA -0.966 55.078 56.048 -0.006 0.000 1.157 66 H CB 1.197 30.975 29.762 0.027 0.000 1.789 66 H HN 0.565 nan 8.280 nan 0.000 0.547 67 M N 0.595 120.230 119.600 0.058 0.000 2.486 67 M HA -0.007 4.474 4.480 0.001 0.000 0.264 67 M C 0.017 176.342 176.300 0.042 0.000 1.125 67 M CA 0.242 55.536 55.300 -0.010 0.000 1.144 67 M CB 0.093 32.697 32.600 0.007 0.000 1.353 67 M HN 0.580 nan 8.290 nan 0.000 0.466 68 D N 2.461 122.975 120.400 0.190 0.000 2.341 68 D HA 0.105 4.746 4.640 0.001 0.000 0.245 68 D C -0.371 176.032 176.300 0.171 0.000 1.106 68 D CA -0.077 54.022 54.000 0.165 0.000 0.905 68 D CB 0.938 41.820 40.800 0.137 0.000 1.202 68 D HN 0.388 nan 8.370 nan 0.000 0.426 69 E N -0.357 119.891 120.200 0.080 0.000 2.281 69 E HA 0.459 4.810 4.350 0.001 0.000 0.262 69 E C -0.043 176.542 176.600 -0.025 0.000 0.933 69 E CA -1.233 55.188 56.400 0.033 0.000 0.809 69 E CB 1.775 31.487 29.700 0.020 0.000 1.242 69 E HN 0.372 nan 8.360 nan 0.000 0.418 70 V N -0.983 118.834 119.914 -0.162 0.000 2.811 70 V HA 0.708 4.828 4.120 0.001 0.000 0.302 70 V C 0.423 176.562 176.094 0.075 0.000 1.063 70 V CA 0.764 62.922 62.300 -0.237 0.000 1.088 70 V CB 0.389 31.710 31.823 -0.836 0.000 0.982 70 V HN 0.969 nan 8.190 nan 0.000 0.485 71 G N 2.409 111.306 108.800 0.161 0.000 2.529 71 G HA2 0.623 4.584 3.960 0.001 0.000 0.238 71 G HA3 0.623 4.584 3.960 0.001 0.000 0.238 71 G C -1.596 172.953 174.900 -0.585 0.000 1.207 71 G CA -0.718 44.422 45.100 0.068 0.000 0.928 71 G HN 0.712 nan 8.290 nan 0.000 0.495 72 F N -0.566 119.321 119.950 -0.104 0.000 2.650 72 F HA 0.840 5.367 4.527 0.000 0.000 0.320 72 F C 0.041 175.666 175.800 -0.291 0.000 1.091 72 F CA -0.812 56.998 58.000 -0.316 0.000 0.962 72 F CB 2.693 41.274 39.000 -0.699 0.000 1.363 72 F HN 0.492 nan 8.300 nan 0.000 0.482 73 M N 1.358 120.900 119.600 -0.097 0.000 2.378 73 M HA 0.557 5.038 4.480 0.001 0.000 0.289 73 M C -1.816 174.366 176.300 -0.197 0.000 1.136 73 M CA -0.802 54.409 55.300 -0.148 0.000 0.917 73 M CB 1.894 34.442 32.600 -0.085 0.000 1.669 73 M HN 0.307 nan 8.290 nan 0.000 0.461 74 V N 4.049 123.830 119.914 -0.222 0.000 2.485 74 V HA 0.059 4.179 4.120 0.001 0.000 0.287 74 V C 1.034 177.063 176.094 -0.107 0.000 1.022 74 V CA 0.800 62.977 62.300 -0.205 0.000 1.067 74 V CB 0.551 32.226 31.823 -0.248 0.000 0.967 74 V HN 1.066 nan 8.190 nan 0.000 0.479 75 S N 3.363 119.017 115.700 -0.076 0.000 2.441 75 S HA 0.116 4.586 4.470 0.001 0.000 0.224 75 S C 0.433 175.031 174.600 -0.003 0.000 1.043 75 S CA 0.251 58.431 58.200 -0.034 0.000 0.948 75 S CB 0.062 63.245 63.200 -0.028 0.000 0.810 75 S HN 0.930 nan 8.310 nan 0.000 0.504 76 E N -0.178 120.037 120.200 0.025 0.000 2.390 76 E HA 0.541 4.892 4.350 0.001 0.000 0.280 76 E C -1.615 175.069 176.600 0.140 0.000 0.992 76 E CA -1.052 55.383 56.400 0.058 0.000 0.790 76 E CB 0.908 30.630 29.700 0.038 0.000 1.248 76 E HN 0.233 nan 8.360 nan 0.000 0.447 77 I N 2.098 122.755 120.570 0.145 0.000 2.321 77 I HA 0.296 4.467 4.170 0.001 0.000 0.291 77 I C 0.246 176.392 176.117 0.047 0.000 0.998 77 I CA -1.100 60.307 61.300 0.177 0.000 1.227 77 I CB 0.963 39.083 38.000 0.200 0.000 1.368 77 I HN 0.287 nan 8.210 nan 0.000 0.466 78 K N 6.953 127.345 120.400 -0.012 0.000 2.258 78 K HA 0.200 4.521 4.320 0.001 0.000 0.264 78 K C -1.610 174.967 176.600 -0.039 0.000 1.007 78 K CA -1.456 54.814 56.287 -0.029 0.000 0.941 78 K CB 0.863 33.334 32.500 -0.048 0.000 0.966 78 K HN 0.198 nan 8.250 nan 0.000 0.480 79 P HA -0.182 nan 4.420 nan 0.000 0.218 79 P C 0.502 177.785 177.300 -0.029 0.000 1.146 79 P CA 1.334 64.422 63.100 -0.020 0.000 0.813 79 P CB 0.152 31.844 31.700 -0.012 0.000 0.778 80 D N -1.905 118.470 120.400 -0.042 0.000 2.363 80 D HA 0.030 4.670 4.640 0.001 0.000 0.226 80 D C 1.461 177.721 176.300 -0.067 0.000 1.020 80 D CA 0.911 54.883 54.000 -0.046 0.000 0.892 80 D CB -0.833 39.940 40.800 -0.046 0.000 0.900 80 D HN 0.244 nan 8.370 nan 0.000 0.531 81 G N -0.212 108.524 108.800 -0.108 0.000 2.195 81 G HA2 -0.257 3.703 3.960 0.001 0.000 0.224 81 G HA3 -0.257 3.703 3.960 0.001 0.000 0.224 81 G C 0.566 175.202 174.900 -0.440 0.000 0.990 81 G CA 0.443 45.449 45.100 -0.157 0.000 0.639 81 G HN 0.792 nan 8.290 nan 0.000 0.514 82 T N -0.983 113.329 114.554 -0.404 0.000 2.770 82 T HA 0.712 5.062 4.350 0.001 0.000 0.281 82 T C -0.003 174.282 174.700 -0.691 0.000 0.981 82 T CA -0.251 61.511 62.100 -0.564 0.000 0.955 82 T CB 1.287 70.023 68.868 -0.219 0.000 1.060 82 T HN 0.541 nan 8.240 nan 0.000 0.531 83 F N -0.518 119.483 119.950 0.085 0.000 2.563 83 F HA 0.659 5.186 4.527 0.000 0.000 0.316 83 F C 0.529 176.348 175.800 0.031 0.000 1.076 83 F CA -1.353 56.671 58.000 0.040 0.000 0.921 83 F CB 1.673 40.683 39.000 0.018 0.000 1.209 83 F HN 0.291 nan 8.300 nan 0.000 0.462 84 R N 1.381 121.972 120.500 0.152 0.000 2.604 84 R HA 0.821 5.161 4.340 0.001 0.000 0.287 84 R C -0.666 175.587 176.300 -0.078 0.000 0.970 84 R CA -0.795 55.333 56.100 0.047 0.000 0.946 84 R CB 2.038 32.357 30.300 0.031 0.000 1.127 84 R HN 0.642 nan 8.270 nan 0.000 0.473 85 V N -1.667 118.122 119.914 -0.208 0.000 3.155 85 V HA 0.741 4.861 4.120 0.001 0.000 0.313 85 V C -0.566 175.436 176.094 -0.153 0.000 1.162 85 V CA -0.888 61.215 62.300 -0.329 0.000 1.048 85 V CB 2.351 33.664 31.823 -0.850 0.000 1.092 85 V HN 0.327 nan 8.190 nan 0.000 0.447 86 V N 1.561 121.425 119.914 -0.084 0.000 2.656 86 V HA 0.483 4.603 4.120 0.001 0.000 0.307 86 V C -0.147 176.013 176.094 0.110 0.000 1.051 86 V CA -0.392 61.918 62.300 0.018 0.000 0.893 86 V CB 1.930 33.753 31.823 0.001 0.000 0.999 86 V HN 1.230 nan 8.190 nan 0.000 0.426 87 E N 5.801 126.097 120.200 0.160 0.000 2.373 87 E HA 0.387 4.737 4.350 0.001 0.000 0.267 87 E C -0.886 175.718 176.600 0.006 0.000 1.032 87 E CA -0.195 56.260 56.400 0.091 0.000 0.889 87 E CB 1.194 31.020 29.700 0.210 0.000 0.984 87 E HN 0.553 nan 8.360 nan 0.000 0.425 88 I N 3.149 123.665 120.570 -0.089 0.000 2.437 88 I HA 0.431 4.601 4.170 0.001 0.000 0.279 88 I C 0.168 176.269 176.117 -0.028 0.000 1.028 88 I CA -0.092 61.189 61.300 -0.031 0.000 1.142 88 I CB 0.939 38.920 38.000 -0.032 0.000 1.266 88 I HN 0.946 nan 8.210 nan 0.000 0.461 89 G N 3.847 112.631 108.800 -0.027 0.000 2.699 89 G HA2 -0.056 3.904 3.960 0.001 0.000 0.686 89 G HA3 -0.056 3.904 3.960 0.001 0.000 0.686 89 G C -0.137 174.741 174.900 -0.037 0.000 1.301 89 G CA -0.549 44.487 45.100 -0.107 0.000 0.816 89 G HN 0.899 nan 8.290 nan 0.000 0.595 90 G N -0.634 108.142 108.800 -0.039 0.000 2.351 90 G HA2 0.494 4.455 3.960 0.001 0.000 0.287 90 G HA3 0.494 4.455 3.960 0.001 0.000 0.287 90 G C -0.363 174.582 174.900 0.075 0.000 1.159 90 G CA -0.240 44.924 45.100 0.107 0.000 0.929 90 G HN 0.703 nan 8.290 nan 0.000 0.435 91 W N 1.510 122.872 121.300 0.104 0.000 2.529 91 W HA 0.325 4.986 4.660 0.000 0.000 0.321 91 W C 0.211 176.845 176.519 0.190 0.000 1.047 91 W CA -1.001 56.445 57.345 0.168 0.000 1.216 91 W CB 1.483 31.071 29.460 0.213 0.000 1.357 91 W HN 0.475 nan 8.180 nan 0.000 0.489 92 N N 4.423 123.366 118.700 0.406 0.000 2.416 92 N HA 0.114 4.854 4.740 0.001 0.000 0.265 92 N C -1.594 174.127 175.510 0.353 0.000 1.195 92 N CA -1.571 51.663 53.050 0.306 0.000 0.943 92 N CB 1.170 39.793 38.487 0.227 0.000 1.115 92 N HN 0.055 nan 8.380 nan 0.000 0.481 93 P HA -0.137 nan 4.420 nan 0.000 0.220 93 P C 1.384 178.802 177.300 0.197 0.000 1.144 93 P CA 0.980 64.225 63.100 0.242 0.000 0.800 93 P CB 0.150 31.952 31.700 0.170 0.000 0.772 94 M N -0.946 118.761 119.600 0.178 0.000 2.358 94 M HA -0.068 4.413 4.480 0.001 0.000 0.264 94 M C 1.689 178.084 176.300 0.158 0.000 1.064 94 M CA 1.401 56.784 55.300 0.138 0.000 1.093 94 M CB -1.291 31.377 32.600 0.113 0.000 1.401 94 M HN -0.022 nan 8.290 nan 0.000 0.440 95 V N -3.783 116.279 119.914 0.247 0.000 3.621 95 V HA 0.115 4.235 4.120 0.001 0.000 0.285 95 V C 1.616 177.902 176.094 0.319 0.000 1.346 95 V CA 0.163 62.634 62.300 0.285 0.000 1.104 95 V CB -0.376 31.674 31.823 0.379 0.000 0.913 95 V HN 0.104 nan 8.190 nan 0.000 0.432 96 V N 0.075 120.150 119.914 0.267 0.000 3.174 96 V HA 0.176 4.297 4.120 0.001 0.000 0.254 96 V C 1.353 177.467 176.094 0.034 0.000 1.120 96 V CA 0.956 63.380 62.300 0.207 0.000 1.114 96 V CB 0.090 32.010 31.823 0.163 0.000 0.756 96 V HN 0.509 nan 8.190 nan 0.000 0.467 97 S N 0.504 116.204 115.700 -0.001 0.000 2.548 97 S HA 0.311 4.781 4.470 0.001 0.000 0.277 97 S C 0.696 175.238 174.600 -0.097 0.000 1.315 97 S CA -0.014 58.138 58.200 -0.081 0.000 1.050 97 S CB 0.871 64.039 63.200 -0.054 0.000 0.918 97 S HN 0.559 nan 8.310 nan 0.000 0.497 98 S N 2.103 117.717 115.700 -0.144 0.000 3.667 98 S HA -0.106 4.364 4.470 0.001 0.000 0.405 98 S C -0.449 174.038 174.600 -0.189 0.000 0.913 98 S CA 0.431 58.545 58.200 -0.144 0.000 1.288 98 S CB -0.988 62.148 63.200 -0.107 0.000 0.905 98 S HN 0.671 nan 8.310 nan 0.000 0.550 99 Q N 0.510 120.170 119.800 -0.234 0.000 2.423 99 Q HA 0.476 4.817 4.340 0.001 0.000 0.278 99 Q C 0.111 175.818 176.000 -0.488 0.000 1.097 99 Q CA -0.801 54.712 55.803 -0.484 0.000 0.809 99 Q CB 1.443 29.759 28.738 -0.703 0.000 1.391 99 Q HN 0.366 nan 8.270 nan 0.000 0.428 100 R N 0.915 121.104 120.500 -0.517 0.000 2.459 100 R HA 0.653 4.994 4.340 0.001 0.000 0.281 100 R C -0.681 175.343 176.300 -0.460 0.000 1.050 100 R CA -0.016 55.915 56.100 -0.281 0.000 1.055 100 R CB 0.617 30.856 30.300 -0.101 0.000 1.045 100 R HN 0.406 nan 8.270 nan 0.000 0.495 101 F N 0.030 120.100 119.950 0.200 0.000 2.645 101 F HA 0.378 4.905 4.527 0.001 0.000 0.310 101 F C -0.158 175.733 175.800 0.152 0.000 1.102 101 F CA -0.995 57.141 58.000 0.225 0.000 0.952 101 F CB 1.585 40.753 39.000 0.280 0.000 1.326 101 F HN 0.088 nan 8.300 nan 0.000 0.456 102 K N 1.977 122.579 120.400 0.337 0.000 2.265 102 K HA 0.522 4.842 4.320 0.001 0.000 0.267 102 K C -1.134 175.570 176.600 0.175 0.000 0.994 102 K CA -0.623 55.791 56.287 0.211 0.000 0.860 102 K CB 2.054 34.644 32.500 0.150 0.000 1.099 102 K HN 0.521 nan 8.250 nan 0.000 0.448 103 L N 4.446 125.743 121.223 0.125 0.000 2.290 103 L HA 0.220 4.560 4.340 0.001 0.000 0.284 103 L C -1.132 175.757 176.870 0.031 0.000 1.078 103 L CA -0.755 54.103 54.840 0.029 0.000 0.815 103 L CB 0.411 42.446 42.059 -0.039 0.000 1.162 103 L HN 0.432 nan 8.230 nan 0.000 0.435 104 L N 5.499 126.716 121.223 -0.011 0.000 2.272 104 L HA 0.346 4.687 4.340 0.001 0.000 0.284 104 L C 0.514 177.373 176.870 -0.018 0.000 1.045 104 L CA 0.298 55.138 54.840 -0.000 0.000 0.842 104 L CB 0.823 42.873 42.059 -0.016 0.000 1.224 104 L HN 0.581 nan 8.230 nan 0.000 0.430 105 T N 2.491 117.066 114.554 0.035 0.000 2.926 105 T HA 0.034 4.384 4.350 0.001 0.000 0.307 105 T C 1.534 176.258 174.700 0.040 0.000 1.059 105 T CA 0.092 62.221 62.100 0.047 0.000 1.122 105 T CB 0.637 69.585 68.868 0.134 0.000 0.972 105 T HN 0.617 nan 8.240 nan 0.000 0.545 106 R N 1.690 122.208 120.500 0.031 0.000 2.105 106 R HA -0.130 4.210 4.340 0.001 0.000 0.239 106 R C 1.507 177.830 176.300 0.039 0.000 1.135 106 R CA 2.199 58.320 56.100 0.035 0.000 0.967 106 R CB -0.201 30.118 30.300 0.032 0.000 0.861 106 R HN 0.784 nan 8.270 nan 0.000 0.442 107 D N -1.553 118.882 120.400 0.058 0.000 2.352 107 D HA 0.049 4.690 4.640 0.001 0.000 0.232 107 D C 0.789 177.078 176.300 -0.018 0.000 1.055 107 D CA 0.820 54.850 54.000 0.051 0.000 0.891 107 D CB 0.314 41.174 40.800 0.099 0.000 0.897 107 D HN 0.398 nan 8.370 nan 0.000 0.529 108 G N -0.591 108.194 108.800 -0.025 0.000 2.131 108 G HA2 -0.226 3.734 3.960 0.001 0.000 0.201 108 G HA3 -0.226 3.734 3.960 0.001 0.000 0.201 108 G C -0.396 174.386 174.900 -0.197 0.000 1.000 108 G CA -0.274 44.765 45.100 -0.103 0.000 0.680 108 G HN 0.582 nan 8.290 nan 0.000 0.514 109 H N 0.174 119.279 119.070 0.058 0.000 2.502 109 H HA 0.627 5.183 4.556 0.001 0.000 0.338 109 H C -0.035 175.340 175.328 0.079 0.000 1.155 109 H CA -0.287 55.809 56.048 0.081 0.000 1.237 109 H CB 1.159 30.989 29.762 0.114 0.000 1.534 109 H HN 0.294 nan 8.280 nan 0.000 0.523 110 E N 2.268 122.603 120.200 0.225 0.000 2.145 110 E HA 0.249 4.599 4.350 0.001 0.000 0.262 110 E C -0.906 175.791 176.600 0.162 0.000 0.883 110 E CA -0.684 55.808 56.400 0.153 0.000 0.748 110 E CB 1.569 31.339 29.700 0.116 0.000 1.140 110 E HN 0.366 nan 8.360 nan 0.000 0.417 111 I N 1.171 121.830 120.570 0.148 0.000 2.406 111 I HA 0.474 4.644 4.170 0.001 0.000 0.290 111 I C -2.794 173.399 176.117 0.126 0.000 0.999 111 I CA -2.801 58.584 61.300 0.142 0.000 1.124 111 I CB 1.319 39.433 38.000 0.191 0.000 1.289 111 I HN 0.128 nan 8.210 nan 0.000 0.441 112 P HA 0.232 nan 4.420 nan 0.000 0.271 112 P C -0.986 176.386 177.300 0.120 0.000 1.226 112 P CA -0.067 63.091 63.100 0.095 0.000 0.765 112 P CB 0.979 32.703 31.700 0.040 0.000 0.835 113 V N 5.038 125.077 119.914 0.208 0.000 2.709 113 V HA 0.510 4.630 4.120 0.001 0.000 0.308 113 V C 0.348 176.630 176.094 0.314 0.000 1.062 113 V CA -0.714 61.750 62.300 0.274 0.000 0.901 113 V CB 1.888 33.922 31.823 0.352 0.000 1.003 113 V HN 0.413 nan 8.190 nan 0.000 0.425 114 I N 1.373 122.058 120.570 0.192 0.000 2.797 114 I HA 0.854 5.024 4.170 0.001 0.000 0.307 114 I C 0.225 176.284 176.117 -0.097 0.000 1.033 114 I CA -0.545 60.822 61.300 0.113 0.000 1.071 114 I CB 2.349 40.342 38.000 -0.012 0.000 1.255 114 I HN 0.601 nan 8.210 nan 0.000 0.445 115 S N 2.461 117.999 115.700 -0.271 0.000 2.586 115 S HA 0.695 5.166 4.470 0.001 0.000 0.274 115 S C 0.333 174.714 174.600 -0.364 0.000 1.281 115 S CA -0.422 57.337 58.200 -0.735 0.000 1.035 115 S CB 1.281 63.922 63.200 -0.931 0.000 0.962 115 S HN 1.048 nan 8.310 nan 0.000 0.512 133 A N 1.419 124.268 122.820 0.048 0.000 2.331 133 A HA 0.531 4.851 4.320 0.001 0.000 0.283 133 A C 1.504 179.124 177.584 0.060 0.000 1.142 133 A CA -0.681 51.391 52.037 0.058 0.000 0.812 133 A CB 0.533 19.562 19.000 0.048 0.000 1.074 133 A HN 0.416 nan 8.150 nan 0.000 0.497 134 I N 2.080 122.700 120.570 0.082 0.000 2.194 134 I HA -0.332 3.839 4.170 0.001 0.000 0.246 134 I C 2.684 178.828 176.117 0.046 0.000 1.093 134 I CA 1.882 63.230 61.300 0.080 0.000 1.355 134 I CB -0.108 37.977 38.000 0.142 0.000 1.046 134 I HN 0.753 nan 8.210 nan 0.000 0.413 135 A N -0.382 122.465 122.820 0.044 0.000 2.178 135 A HA -0.197 4.124 4.320 0.001 0.000 0.218 135 A C 1.656 179.257 177.584 0.027 0.000 1.157 135 A CA 1.772 53.825 52.037 0.027 0.000 0.689 135 A CB -0.389 18.628 19.000 0.028 0.000 0.787 135 A HN 0.379 nan 8.150 nan 0.000 0.465 136 D N -0.890 119.530 120.400 0.032 0.000 2.389 136 D HA 0.196 4.837 4.640 0.001 0.000 0.206 136 D C 0.326 176.642 176.300 0.027 0.000 1.055 136 D CA 0.016 54.032 54.000 0.027 0.000 0.856 136 D CB 0.142 40.954 40.800 0.021 0.000 0.957 136 D HN 0.435 nan 8.370 nan 0.000 0.509 137 I N 1.613 122.206 120.570 0.038 0.000 2.496 137 I HA -0.005 4.165 4.170 0.001 0.000 0.285 137 I C 0.396 176.546 176.117 0.056 0.000 1.080 137 I CA -0.424 60.883 61.300 0.011 0.000 1.404 137 I CB 1.314 39.295 38.000 -0.031 0.000 1.403 137 I HN -0.358 nan 8.210 nan 0.000 0.539 138 V N 7.363 127.262 119.914 -0.025 0.000 2.521 138 V HA 0.033 4.154 4.120 0.001 0.000 0.286 138 V C -0.066 175.989 176.094 -0.065 0.000 1.034 138 V CA 0.277 62.575 62.300 -0.004 0.000 1.045 138 V CB -0.133 31.661 31.823 -0.048 0.000 0.974 138 V HN 0.317 nan 8.190 nan 0.000 0.480 139 F N 3.312 123.235 119.950 -0.044 0.000 2.436 139 F HA 0.544 5.072 4.527 0.000 0.000 0.340 139 F C 0.201 176.055 175.800 0.090 0.000 1.113 139 F CA -0.593 57.419 58.000 0.020 0.000 1.022 139 F CB 1.628 40.637 39.000 0.015 0.000 1.128 139 F HN 0.419 nan 8.300 nan 0.000 0.466 140 D N 1.593 122.116 120.400 0.205 0.000 2.788 140 D HA 0.362 5.002 4.640 0.001 0.000 0.247 140 D C 0.284 176.659 176.300 0.125 0.000 1.236 140 D CA -0.316 53.724 54.000 0.067 0.000 0.898 140 D CB 1.908 42.683 40.800 -0.041 0.000 1.401 140 D HN 0.669 nan 8.370 nan 0.000 0.549 141 G N 1.265 110.141 108.800 0.126 0.000 3.453 141 G HA2 0.417 4.377 3.960 0.001 0.000 0.263 141 G HA3 0.417 4.377 3.960 0.001 0.000 0.263 141 G C 0.939 175.467 174.900 -0.619 0.000 1.060 141 G CA 0.050 45.134 45.100 -0.028 0.000 0.793 141 G HN 0.918 nan 8.290 nan 0.000 0.532 142 G N -0.144 108.413 108.800 -0.404 0.000 2.198 142 G HA2 -0.282 3.678 3.960 0.001 0.000 0.257 142 G HA3 -0.282 3.678 3.960 0.001 0.000 0.257 142 G C 0.051 174.639 174.900 -0.519 0.000 1.042 142 G CA -0.092 44.759 45.100 -0.415 0.000 0.791 142 G HN 0.356 nan 8.290 nan 0.000 0.502 143 F N -0.841 119.045 119.950 -0.107 0.000 2.403 143 F HA 0.629 5.157 4.527 0.000 0.000 0.326 143 F C 1.531 177.288 175.800 -0.071 0.000 1.081 143 F CA -0.337 57.612 58.000 -0.086 0.000 1.041 143 F CB 1.342 40.296 39.000 -0.076 0.000 1.234 143 F HN 0.058 nan 8.300 nan 0.000 0.503 144 A N 0.412 123.337 122.820 0.175 0.000 1.970 144 A HA 0.100 4.421 4.320 0.001 0.000 0.216 144 A C -0.119 177.499 177.584 0.057 0.000 1.170 144 A CA 1.556 53.642 52.037 0.081 0.000 0.645 144 A CB -0.658 18.391 19.000 0.081 0.000 0.816 144 A HN 0.842 nan 8.150 nan 0.000 0.447 145 D N -4.136 116.308 120.400 0.073 0.000 2.779 145 D HA 0.206 4.846 4.640 0.001 0.000 0.331 145 D C 0.281 176.582 176.300 0.002 0.000 1.331 145 D CA -0.292 53.722 54.000 0.023 0.000 0.866 145 D CB 0.431 41.243 40.800 0.019 0.000 1.409 145 D HN -0.125 nan 8.370 nan 0.000 0.486 146 K N -0.158 120.232 120.400 -0.016 0.000 2.044 146 K HA -0.143 4.177 4.320 0.001 0.000 0.210 146 K C 1.958 178.547 176.600 -0.017 0.000 1.049 146 K CA 2.199 58.474 56.287 -0.020 0.000 0.927 146 K CB -0.656 31.840 32.500 -0.007 0.000 0.713 146 K HN 0.443 nan 8.250 nan 0.000 0.443 147 A N 0.959 123.777 122.820 -0.003 0.000 1.917 147 A HA -0.265 4.055 4.320 0.001 0.000 0.219 147 A C 2.127 179.710 177.584 -0.001 0.000 1.182 147 A CA 2.043 54.080 52.037 -0.000 0.000 0.633 147 A CB -0.688 18.317 19.000 0.009 0.000 0.819 147 A HN 0.620 nan 8.150 nan 0.000 0.448 148 E N -0.395 119.818 120.200 0.021 0.000 2.072 148 E HA -0.074 4.276 4.350 0.001 0.000 0.191 148 E C 2.248 178.787 176.600 -0.100 0.000 0.985 148 E CA 0.849 57.295 56.400 0.076 0.000 0.801 148 E CB -0.253 29.575 29.700 0.212 0.000 0.750 148 E HN 0.534 nan 8.360 nan 0.000 0.452 149 A N 1.471 124.069 122.820 -0.371 0.000 1.859 149 A HA -0.290 4.031 4.320 0.001 0.000 0.217 149 A C 1.947 179.379 177.584 -0.254 0.000 1.198 149 A CA 2.059 53.677 52.037 -0.699 0.000 0.629 149 A CB -0.773 18.073 19.000 -0.258 0.000 0.830 149 A HN 0.347 nan 8.150 nan 0.000 0.446 150 E N -0.021 120.125 120.200 -0.090 0.000 2.160 150 E HA -0.167 4.183 4.350 0.001 0.000 0.195 150 E C 2.258 178.839 176.600 -0.031 0.000 0.991 150 E CA 1.383 57.763 56.400 -0.033 0.000 0.810 150 E CB -0.206 29.486 29.700 -0.014 0.000 0.742 150 E HN 0.818 nan 8.360 nan 0.000 0.466 151 S N 0.038 115.718 115.700 -0.033 0.000 2.474 151 S HA -0.111 4.359 4.470 0.001 0.000 0.235 151 S C 1.291 175.785 174.600 -0.176 0.000 0.997 151 S CA 0.612 58.762 58.200 -0.083 0.000 0.949 151 S CB -0.226 62.926 63.200 -0.080 0.000 0.766 151 S HN 0.158 nan 8.310 nan 0.000 0.517 152 F N 1.974 121.838 119.950 -0.143 0.000 2.664 152 F HA 0.440 4.967 4.527 0.001 0.000 0.301 152 F C 1.854 177.610 175.800 -0.073 0.000 1.126 152 F CA 0.013 57.951 58.000 -0.104 0.000 1.373 152 F CB 0.116 39.068 39.000 -0.080 0.000 1.042 152 F HN 0.388 nan 8.300 nan 0.000 0.535 153 G N 0.673 109.498 108.800 0.041 0.000 2.179 153 G HA2 -0.315 3.645 3.960 0.001 0.000 0.260 153 G HA3 -0.315 3.645 3.960 0.001 0.000 0.260 153 G C 0.420 175.339 174.900 0.033 0.000 0.977 153 G CA -0.120 45.006 45.100 0.042 0.000 0.641 153 G HN 0.297 nan 8.290 nan 0.000 0.533 154 I N 1.237 121.817 120.570 0.017 0.000 2.588 154 I HA 0.440 4.611 4.170 0.001 0.000 0.283 154 I C 0.761 176.860 176.117 -0.030 0.000 1.119 154 I CA -0.092 61.188 61.300 -0.034 0.000 1.419 154 I CB 0.591 38.546 38.000 -0.075 0.000 1.394 154 I HN -0.002 nan 8.210 nan 0.000 0.562 155 R N 5.456 125.925 120.500 -0.053 0.000 2.774 155 R HA 0.471 4.811 4.340 0.001 0.000 0.272 155 R C -2.734 173.532 176.300 -0.056 0.000 1.000 155 R CA -2.566 53.514 56.100 -0.032 0.000 0.906 155 R CB 1.157 31.447 30.300 -0.017 0.000 1.227 155 R HN 0.155 nan 8.270 nan 0.000 0.468 156 P HA 0.078 nan 4.420 nan 0.000 0.262 156 P C 0.610 177.883 177.300 -0.044 0.000 1.182 156 P CA 1.218 64.297 63.100 -0.035 0.000 0.761 156 P CB 0.412 32.106 31.700 -0.010 0.000 0.795 157 G N 1.932 110.693 108.800 -0.065 0.000 2.195 157 G HA2 -0.169 3.791 3.960 0.001 0.000 0.224 157 G HA3 -0.169 3.791 3.960 0.001 0.000 0.224 157 G C -0.113 174.730 174.900 -0.096 0.000 0.990 157 G CA -0.457 44.611 45.100 -0.052 0.000 0.639 157 G HN 0.486 nan 8.290 nan 0.000 0.514 158 D N 1.482 121.800 120.400 -0.137 0.000 2.424 158 D HA 0.439 5.079 4.640 0.001 0.000 0.244 158 D C 0.967 177.132 176.300 -0.226 0.000 1.134 158 D CA 1.099 54.991 54.000 -0.180 0.000 0.881 158 D CB 1.334 42.023 40.800 -0.185 0.000 1.191 158 D HN 0.267 nan 8.370 nan 0.000 0.445 159 T N 1.299 115.687 114.554 -0.275 0.000 2.910 159 T HA 0.470 4.821 4.350 0.001 0.000 0.293 159 T C 0.049 174.657 174.700 -0.154 0.000 1.015 159 T CA -0.483 61.457 62.100 -0.266 0.000 1.094 159 T CB 0.194 68.806 68.868 -0.426 0.000 0.968 159 T HN 0.252 nan 8.240 nan 0.000 0.521 160 I N 4.522 125.033 120.570 -0.098 0.000 2.468 160 I HA 0.368 4.539 4.170 0.001 0.000 0.284 160 I C -0.872 175.330 176.117 0.143 0.000 1.038 160 I CA -0.990 60.297 61.300 -0.022 0.000 1.083 160 I CB 2.111 39.999 38.000 -0.187 0.000 1.223 160 I HN 0.402 nan 8.210 nan 0.000 0.443 161 V N 7.784 127.853 119.914 0.259 0.000 2.459 161 V HA 0.397 4.517 4.120 0.001 0.000 0.295 161 V C -2.219 174.171 176.094 0.493 0.000 1.029 161 V CA -2.199 60.290 62.300 0.314 0.000 0.874 161 V CB 1.506 33.433 31.823 0.173 0.000 0.985 161 V HN 0.496 nan 8.190 nan 0.000 0.438 162 P HA -0.022 nan 4.420 nan 0.000 0.264 162 P C -0.774 176.574 177.300 0.080 0.000 1.173 162 P CA 0.377 63.544 63.100 0.113 0.000 0.761 162 P CB 0.349 31.891 31.700 -0.264 0.000 0.794 163 D N 1.574 122.018 120.400 0.072 0.000 2.460 163 D HA 0.396 5.036 4.640 0.001 0.000 0.232 163 D C -1.149 175.221 176.300 0.118 0.000 1.079 163 D CA -0.191 53.865 54.000 0.092 0.000 0.864 163 D CB 0.173 41.025 40.800 0.086 0.000 1.048 163 D HN 0.048 nan 8.370 nan 0.000 0.523 164 S N 2.136 117.898 115.700 0.103 0.000 2.546 164 S HA 0.547 5.017 4.470 0.001 0.000 0.272 164 S C -0.511 174.141 174.600 0.086 0.000 1.140 164 S CA -0.659 57.611 58.200 0.115 0.000 0.920 164 S CB 0.920 64.215 63.200 0.159 0.000 1.083 164 S HN 0.410 nan 8.310 nan 0.000 0.476 165 S N 3.389 119.136 115.700 0.078 0.000 2.645 165 S HA 0.799 5.269 4.470 0.001 0.000 0.266 165 S C 0.168 174.820 174.600 0.086 0.000 1.258 165 S CA -0.318 57.924 58.200 0.069 0.000 0.990 165 S CB 1.053 64.292 63.200 0.065 0.000 0.967 165 S HN 1.297 nan 8.310 nan 0.000 0.556 166 A N 1.439 124.307 122.820 0.080 0.000 2.288 166 A HA 0.722 5.043 4.320 0.001 0.000 0.320 166 A C -0.056 177.686 177.584 0.264 0.000 1.217 166 A CA -1.041 51.067 52.037 0.118 0.000 0.840 166 A CB -0.295 18.714 19.000 0.015 0.000 1.179 166 A HN 1.129 nan 8.150 nan 0.000 0.504 167 I N -0.164 120.551 120.570 0.243 0.000 2.828 167 I HA 0.606 4.776 4.170 0.001 0.000 0.302 167 I C -1.016 175.067 176.117 -0.057 0.000 1.101 167 I CA -1.278 60.122 61.300 0.168 0.000 1.031 167 I CB 1.365 39.391 38.000 0.043 0.000 1.231 167 I HN 0.305 nan 8.210 nan 0.000 0.427 168 L N 3.312 124.283 121.223 -0.420 0.000 2.461 168 L HA 0.317 4.658 4.340 0.001 0.000 0.272 168 L C 0.963 177.675 176.870 -0.262 0.000 1.197 168 L CA 0.582 55.140 54.840 -0.471 0.000 0.836 168 L CB 0.871 42.552 42.059 -0.629 0.000 1.105 168 L HN 0.971 nan 8.230 nan 0.000 0.477 169 T N -0.173 114.244 114.554 -0.229 0.000 2.849 169 T HA 0.434 4.785 4.350 0.001 0.000 0.284 169 T C 1.382 175.994 174.700 -0.145 0.000 1.004 169 T CA -0.188 61.816 62.100 -0.160 0.000 1.021 169 T CB 0.687 69.468 68.868 -0.144 0.000 1.013 169 T HN 0.630 nan 8.240 nan 0.000 0.527 170 A N 2.169 124.925 122.820 -0.106 0.000 1.903 170 A HA -0.223 4.097 4.320 0.001 0.000 0.219 170 A C 2.110 179.638 177.584 -0.094 0.000 1.191 170 A CA 2.225 54.208 52.037 -0.091 0.000 0.638 170 A CB -1.273 17.687 19.000 -0.067 0.000 0.823 170 A HN 0.998 nan 8.150 nan 0.000 0.451 171 N N -0.945 117.700 118.700 -0.092 0.000 2.398 171 N HA -0.017 4.724 4.740 0.001 0.000 0.188 171 N C 0.157 175.608 175.510 -0.099 0.000 1.122 171 N CA 0.978 53.978 53.050 -0.083 0.000 0.866 171 N CB -0.436 38.010 38.487 -0.068 0.000 0.970 171 N HN 0.646 nan 8.380 nan 0.000 0.462 172 E N -1.597 118.523 120.200 -0.133 0.000 3.370 172 E HA -0.229 4.122 4.350 0.001 0.000 0.291 172 E C 0.204 176.719 176.600 -0.142 0.000 0.916 172 E CA 0.779 57.082 56.400 -0.162 0.000 0.981 172 E CB -0.676 28.936 29.700 -0.146 0.000 1.498 172 E HN 0.314 nan 8.360 nan 0.000 0.452 173 K N 0.075 120.401 120.400 -0.123 0.000 2.308 173 K HA 0.161 4.482 4.320 0.001 0.000 0.197 173 K C 0.760 177.280 176.600 -0.134 0.000 1.049 173 K CA 0.574 56.800 56.287 -0.101 0.000 0.991 173 K CB 0.215 32.672 32.500 -0.072 0.000 0.836 173 K HN 0.149 nan 8.250 nan 0.000 0.500 174 N N 0.167 118.757 118.700 -0.182 0.000 2.531 174 N HA 0.451 5.191 4.740 0.001 0.000 0.290 174 N C -0.512 174.773 175.510 -0.374 0.000 1.257 174 N CA -0.572 52.317 53.050 -0.267 0.000 0.863 174 N CB 1.853 40.206 38.487 -0.223 0.000 1.320 174 N HN -0.166 nan 8.380 nan 0.000 0.538 175 I N 0.893 121.084 120.570 -0.630 0.000 2.619 175 I HA 0.412 4.582 4.170 0.001 0.000 0.292 175 I C -0.656 175.067 176.117 -0.656 0.000 1.100 175 I CA -0.617 60.278 61.300 -0.675 0.000 1.043 175 I CB 2.287 39.772 38.000 -0.859 0.000 1.239 175 I HN 0.226 nan 8.210 nan 0.000 0.420 176 I N 5.121 125.529 120.570 -0.270 0.000 2.336 176 I HA 0.483 4.654 4.170 0.001 0.000 0.292 176 I C 0.011 176.152 176.117 0.040 0.000 0.991 176 I CA 0.114 61.370 61.300 -0.073 0.000 1.227 176 I CB 1.578 39.572 38.000 -0.009 0.000 1.366 176 I HN 0.704 nan 8.210 nan 0.000 0.466 177 S N 5.484 121.288 115.700 0.174 0.000 2.636 177 S HA 0.443 4.914 4.470 0.001 0.000 0.266 177 S C -1.037 173.708 174.600 0.242 0.000 1.147 177 S CA -1.150 57.177 58.200 0.212 0.000 0.815 177 S CB 1.674 65.023 63.200 0.249 0.000 1.119 177 S HN 0.625 nan 8.310 nan 0.000 0.470 178 K N 0.104 120.613 120.400 0.182 0.000 2.107 178 K HA 0.638 4.958 4.320 0.001 0.000 0.251 178 K C 0.724 177.423 176.600 0.164 0.000 1.012 178 K CA 0.106 56.480 56.287 0.145 0.000 0.920 178 K CB 0.607 33.145 32.500 0.064 0.000 1.033 178 K HN 2.188 nan 8.250 nan 0.000 0.478 179 A N 0.965 123.857 122.820 0.119 0.000 2.799 179 A HA -0.156 4.164 4.320 0.001 0.000 0.287 179 A C 0.801 178.465 177.584 0.133 0.000 1.484 179 A CA 1.157 53.248 52.037 0.090 0.000 0.813 179 A CB -2.567 16.462 19.000 0.049 0.000 1.009 179 A HN 1.032 nan 8.150 nan 0.000 0.545 180 W N 0.054 121.284 121.300 -0.117 0.000 2.425 180 W HA -0.047 4.613 4.660 0.001 0.000 0.277 180 W C 0.577 176.998 176.519 -0.163 0.000 1.231 180 W CA 1.160 58.330 57.345 -0.291 0.000 1.248 180 W CB 0.095 29.064 29.460 -0.818 0.000 1.117 180 W HN 0.705 nan 8.180 nan 0.000 0.568 181 D N 0.749 121.110 120.400 -0.063 0.000 2.365 181 D HA -0.011 4.629 4.640 0.001 0.000 0.237 181 D C -0.230 176.030 176.300 -0.067 0.000 1.190 181 D CA 0.278 54.227 54.000 -0.086 0.000 0.867 181 D CB -0.149 40.680 40.800 0.047 0.000 1.050 181 D HN 0.026 nan 8.370 nan 0.000 0.491 182 N N 3.614 122.159 118.700 -0.259 0.000 2.497 182 N HA 0.045 4.786 4.740 0.001 0.000 0.284 182 N C 0.591 175.837 175.510 -0.439 0.000 1.459 182 N CA -0.477 52.309 53.050 -0.440 0.000 0.899 182 N CB 0.107 38.093 38.487 -0.835 0.000 1.316 182 N HN 0.186 nan 8.380 nan 0.000 0.500 183 R N 0.079 120.387 120.500 -0.319 0.000 2.193 183 R HA -0.160 4.181 4.340 0.001 0.000 0.229 183 R C 1.499 177.536 176.300 -0.439 0.000 1.110 183 R CA 0.589 56.532 56.100 -0.262 0.000 0.988 183 R CB -1.082 29.174 30.300 -0.073 0.000 0.871 183 R HN 0.560 nan 8.270 nan 0.000 0.458 184 Y N 0.991 120.613 120.300 -1.129 0.000 2.014 184 Y HA -0.288 4.262 4.550 0.001 0.000 0.272 184 Y C 2.355 177.924 175.900 -0.552 0.000 1.164 184 Y CA 2.126 59.304 58.100 -1.536 0.000 1.114 184 Y CB -0.842 36.438 38.460 -1.967 0.000 0.961 184 Y HN 0.095 nan 8.280 nan 0.000 0.489 185 G N -0.181 108.076 108.800 -0.904 0.000 2.422 185 G HA2 -0.231 3.729 3.960 0.001 0.000 0.218 185 G HA3 -0.231 3.729 3.960 0.001 0.000 0.218 185 G C 1.595 176.240 174.900 -0.424 0.000 1.146 185 G CA 1.361 46.007 45.100 -0.757 0.000 0.769 185 G HN 0.435 nan 8.290 nan 0.000 0.547 186 V N 0.772 120.497 119.914 -0.314 0.000 2.261 186 V HA -0.137 3.983 4.120 0.001 0.000 0.246 186 V C 2.699 178.773 176.094 -0.033 0.000 1.047 186 V CA 1.534 63.746 62.300 -0.146 0.000 1.015 186 V CB -0.531 31.215 31.823 -0.128 0.000 0.642 186 V HN 0.347 nan 8.190 nan 0.000 0.446 187 L N -1.037 120.177 121.223 -0.016 0.000 2.017 187 L HA -0.231 4.109 4.340 0.001 0.000 0.208 187 L C 2.496 179.473 176.870 0.178 0.000 1.073 187 L CA 2.291 57.222 54.840 0.151 0.000 0.745 187 L CB -0.258 41.931 42.059 0.216 0.000 0.894 187 L HN 0.391 nan 8.230 nan 0.000 0.432 188 M N -0.840 118.776 119.600 0.027 0.000 2.082 188 M HA -0.243 4.238 4.480 0.001 0.000 0.258 188 M C 1.979 178.183 176.300 -0.160 0.000 1.069 188 M CA 1.930 57.102 55.300 -0.213 0.000 1.102 188 M CB -0.254 31.944 32.600 -0.670 0.000 1.336 188 M HN 0.040 nan 8.290 nan 0.000 0.404 189 V N -1.011 118.810 119.914 -0.156 0.000 2.358 189 V HA -0.242 3.879 4.120 0.001 0.000 0.246 189 V C 2.463 178.519 176.094 -0.063 0.000 1.047 189 V CA 2.077 64.311 62.300 -0.111 0.000 1.035 189 V CB -0.676 31.081 31.823 -0.110 0.000 0.658 189 V HN 0.666 nan 8.190 nan 0.000 0.452 190 S N -0.778 114.912 115.700 -0.016 0.000 2.368 190 S HA -0.209 4.261 4.470 0.001 0.000 0.225 190 S C 1.993 176.574 174.600 -0.032 0.000 1.030 190 S CA 1.503 59.696 58.200 -0.012 0.000 0.999 190 S CB -0.249 62.986 63.200 0.059 0.000 0.844 190 S HN 0.617 nan 8.310 nan 0.000 0.459 191 E N 0.949 121.164 120.200 0.025 0.000 2.150 191 E HA -0.046 4.304 4.350 0.001 0.000 0.193 191 E C 2.085 178.656 176.600 -0.050 0.000 0.985 191 E CA 0.430 56.844 56.400 0.024 0.000 0.814 191 E CB -0.424 29.369 29.700 0.155 0.000 0.752 191 E HN 0.474 nan 8.360 nan 0.000 0.466 192 L N 0.503 121.684 121.223 -0.069 0.000 1.994 192 L HA -0.183 4.157 4.340 0.001 0.000 0.208 192 L C 2.393 179.200 176.870 -0.105 0.000 1.071 192 L CA 1.440 56.227 54.840 -0.087 0.000 0.745 192 L CB -0.513 41.489 42.059 -0.094 0.000 0.892 192 L HN 0.062 nan 8.230 nan 0.000 0.431 193 A N -0.356 122.394 122.820 -0.116 0.000 1.892 193 A HA -0.330 3.991 4.320 0.001 0.000 0.218 193 A C 2.151 179.567 177.584 -0.280 0.000 1.188 193 A CA 2.249 54.206 52.037 -0.132 0.000 0.631 193 A CB -0.712 18.239 19.000 -0.082 0.000 0.822 193 A HN 0.586 nan 8.150 nan 0.000 0.447 194 E N -0.522 119.410 120.200 -0.446 0.000 2.051 194 E HA -0.106 4.244 4.350 0.001 0.000 0.192 194 E C 2.121 178.570 176.600 -0.251 0.000 0.991 194 E CA 1.011 57.055 56.400 -0.593 0.000 0.799 194 E CB -0.256 29.192 29.700 -0.420 0.000 0.748 194 E HN 0.561 nan 8.360 nan 0.000 0.449 195 A N 0.094 122.827 122.820 -0.145 0.000 2.067 195 A HA -0.095 4.225 4.320 0.001 0.000 0.219 195 A C 1.773 179.323 177.584 -0.057 0.000 1.158 195 A CA 0.854 52.847 52.037 -0.074 0.000 0.661 195 A CB -0.060 18.912 19.000 -0.047 0.000 0.801 195 A HN 0.253 nan 8.150 nan 0.000 0.452 196 L N -1.172 120.010 121.223 -0.069 0.000 2.640 196 L HA 0.188 4.529 4.340 0.001 0.000 0.230 196 L C 2.272 179.130 176.870 -0.019 0.000 1.123 196 L CA 1.029 55.845 54.840 -0.040 0.000 0.900 196 L CB -0.308 41.725 42.059 -0.043 0.000 1.146 196 L HN 0.351 nan 8.230 nan 0.000 0.484 197 S N -0.091 115.601 115.700 -0.014 0.000 2.372 197 S HA -0.212 4.259 4.470 0.001 0.000 0.227 197 S C 2.026 176.652 174.600 0.044 0.000 1.044 197 S CA 1.975 60.213 58.200 0.062 0.000 1.050 197 S CB -0.232 63.070 63.200 0.170 0.000 0.901 197 S HN 0.546 nan 8.310 nan 0.000 0.447 198 G N 1.396 110.211 108.800 0.026 0.000 2.395 198 G HA2 0.037 3.997 3.960 0.001 0.000 0.214 198 G HA3 0.037 3.997 3.960 0.001 0.000 0.214 198 G C 0.388 175.294 174.900 0.010 0.000 1.177 198 G CA -0.080 45.031 45.100 0.018 0.000 0.794 198 G HN 0.530 nan 8.290 nan 0.000 0.532 199 Q N 1.006 120.809 119.800 0.004 0.000 2.394 199 Q HA 0.081 4.421 4.340 0.001 0.000 0.303 199 Q C -0.177 175.825 176.000 0.002 0.000 1.117 199 Q CA 0.732 56.536 55.803 0.002 0.000 0.966 199 Q CB 0.265 29.001 28.738 -0.003 0.000 1.275 199 Q HN 0.591 nan 8.270 nan 0.000 0.429 200 K N 1.280 121.682 120.400 0.003 0.000 2.292 200 K HA 0.653 4.974 4.320 0.001 0.000 0.257 200 K C -0.675 175.928 176.600 0.005 0.000 0.940 200 K CA -0.640 55.650 56.287 0.005 0.000 0.811 200 K CB 1.227 33.731 32.500 0.008 0.000 1.120 200 K HN 0.363 nan 8.250 nan 0.000 0.428 201 L N 1.140 122.366 121.223 0.005 0.000 2.334 201 L HA 0.422 4.762 4.340 0.001 0.000 0.270 201 L C 1.368 178.244 176.870 0.009 0.000 1.018 201 L CA -0.958 53.886 54.840 0.006 0.000 0.811 201 L CB 1.638 43.698 42.059 0.001 0.000 1.271 201 L HN 1.021 nan 8.230 nan 0.000 0.443 202 G N 0.375 109.180 108.800 0.009 0.000 2.848 202 G HA2 -0.044 3.917 3.960 0.001 0.000 0.208 202 G HA3 -0.044 3.917 3.960 0.001 0.000 0.208 202 G C 0.182 175.086 174.900 0.007 0.000 1.152 202 G CA 0.070 45.174 45.100 0.007 0.000 0.789 202 G HN 0.773 nan 8.290 nan 0.000 0.531 203 N N -1.574 117.133 118.700 0.012 0.000 2.262 203 N HA 0.409 5.150 4.740 0.001 0.000 0.295 203 N C -1.112 174.421 175.510 0.037 0.000 1.161 203 N CA -1.060 52.003 53.050 0.021 0.000 0.767 203 N CB 1.511 40.007 38.487 0.014 0.000 1.499 203 N HN -0.153 nan 8.380 nan 0.000 0.476 204 E N 0.989 121.231 120.200 0.070 0.000 1.932 204 E HA 0.207 4.558 4.350 0.001 0.000 0.275 204 E C -1.313 175.359 176.600 0.121 0.000 1.159 204 E CA -0.484 55.974 56.400 0.096 0.000 0.905 204 E CB -0.009 29.794 29.700 0.172 0.000 1.059 204 E HN 0.581 nan 8.360 nan 0.000 0.400 205 L N 5.973 127.198 121.223 0.002 0.000 2.290 205 L HA 0.327 4.667 4.340 0.001 0.000 0.284 205 L C -1.536 175.286 176.870 -0.080 0.000 1.078 205 L CA -0.185 54.661 54.840 0.011 0.000 0.815 205 L CB 0.141 42.180 42.059 -0.034 0.000 1.162 205 L HN 0.430 nan 8.230 nan 0.000 0.435 206 Y N 6.026 126.278 120.300 -0.080 0.000 2.334 206 Y HA 0.551 5.101 4.550 0.001 0.000 0.336 206 Y C -0.333 175.577 175.900 0.017 0.000 0.960 206 Y CA -0.538 57.494 58.100 -0.114 0.000 1.164 206 Y CB 1.484 39.795 38.460 -0.249 0.000 1.155 206 Y HN 0.456 nan 8.280 nan 0.000 0.478 207 L N 3.810 125.130 121.223 0.162 0.000 2.372 207 L HA 0.861 5.201 4.340 0.001 0.000 0.274 207 L C -0.153 176.806 176.870 0.149 0.000 0.988 207 L CA 0.020 54.941 54.840 0.135 0.000 0.833 207 L CB 1.249 43.312 42.059 0.007 0.000 1.236 207 L HN 0.854 nan 8.230 nan 0.000 0.410 208 G N 1.880 110.763 108.800 0.138 0.000 2.450 208 G HA2 0.311 4.271 3.960 0.001 0.000 0.273 208 G HA3 0.311 4.271 3.960 0.001 0.000 0.273 208 G C -1.779 172.915 174.900 -0.344 0.000 1.221 208 G CA -0.273 44.653 45.100 -0.289 0.000 0.900 208 G HN 0.398 nan 8.290 nan 0.000 0.483 209 S N 0.044 115.331 115.700 -0.689 0.000 2.614 209 S HA 0.547 5.017 4.470 0.001 0.000 0.275 209 S C -0.658 173.805 174.600 -0.228 0.000 1.161 209 S CA -0.743 57.285 58.200 -0.286 0.000 0.969 209 S CB 0.941 64.034 63.200 -0.179 0.000 1.059 209 S HN 0.569 nan 8.310 nan 0.000 0.482 210 N N 1.443 120.206 118.700 0.105 0.000 2.326 210 N HA 0.242 4.982 4.740 0.001 0.000 0.239 210 N C -0.433 175.163 175.510 0.143 0.000 1.301 210 N CA -0.052 53.134 53.050 0.226 0.000 0.909 210 N CB 0.803 39.457 38.487 0.278 0.000 1.156 210 N HN 0.392 nan 8.380 nan 0.000 0.462 211 V N 1.092 121.086 119.914 0.132 0.000 2.612 211 V HA 0.135 4.255 4.120 0.001 0.000 0.301 211 V C 0.218 176.349 176.094 0.061 0.000 1.046 211 V CA -0.230 62.121 62.300 0.085 0.000 0.946 211 V CB 1.038 32.901 31.823 0.066 0.000 1.003 211 V HN 0.726 nan 8.190 nan 0.000 0.459 212 Q N 1.712 121.536 119.800 0.039 0.000 2.475 212 Q HA -0.227 4.114 4.340 0.001 0.000 0.280 212 Q C 1.256 177.228 176.000 -0.047 0.000 1.234 212 Q CA 0.968 56.772 55.803 0.002 0.000 0.873 212 Q CB -0.622 28.117 28.738 0.002 0.000 1.256 212 Q HN 0.832 nan 8.270 nan 0.000 0.475 213 E N 0.989 121.102 120.200 -0.144 0.000 2.107 213 E HA -0.179 4.171 4.350 0.001 0.000 0.191 213 E C 1.158 177.610 176.600 -0.247 0.000 0.982 213 E CA 1.059 57.283 56.400 -0.292 0.000 0.809 213 E CB 0.283 29.515 29.700 -0.781 0.000 0.756 213 E HN 0.454 nan 8.360 nan 0.000 0.459 214 E N 0.308 120.373 120.200 -0.225 0.000 2.268 214 E HA -0.107 4.243 4.350 0.001 0.000 0.195 214 E C 1.916 178.482 176.600 -0.058 0.000 0.995 214 E CA 1.188 57.514 56.400 -0.124 0.000 0.836 214 E CB 0.157 29.792 29.700 -0.107 0.000 0.763 214 E HN 0.291 nan 8.360 nan 0.000 0.491 215 V N -3.718 116.170 119.914 -0.044 0.000 3.444 215 V HA 0.556 4.677 4.120 0.001 0.000 0.308 215 V C 0.966 177.058 176.094 -0.004 0.000 1.371 215 V CA 0.355 62.647 62.300 -0.014 0.000 1.141 215 V CB 0.415 32.234 31.823 -0.006 0.000 1.037 215 V HN 0.146 nan 8.190 nan 0.000 0.433 216 G N 0.641 109.437 108.800 -0.006 0.000 2.332 216 G HA2 -0.045 3.916 3.960 0.001 0.000 0.216 216 G HA3 -0.045 3.916 3.960 0.001 0.000 0.216 216 G C 0.036 174.963 174.900 0.043 0.000 1.041 216 G CA -0.328 44.783 45.100 0.018 0.000 0.836 216 G HN 0.877 nan 8.290 nan 0.000 0.530 217 L N -0.885 120.343 121.223 0.008 0.000 3.678 217 L HA -0.295 4.045 4.340 0.001 0.000 0.425 217 L C 2.334 179.265 176.870 0.103 0.000 1.240 217 L CA 0.939 55.789 54.840 0.018 0.000 0.876 217 L CB -1.411 40.652 42.059 0.006 0.000 1.766 217 L HN 0.439 nan 8.230 nan 0.000 0.917 218 R N 0.864 121.411 120.500 0.079 0.000 2.062 218 R HA -0.068 4.273 4.340 0.001 0.000 0.231 218 R C 2.210 178.572 176.300 0.104 0.000 1.136 218 R CA 1.612 57.771 56.100 0.097 0.000 0.948 218 R CB -0.499 29.810 30.300 0.015 0.000 0.845 218 R HN 0.582 nan 8.270 nan 0.000 0.430 219 G N 1.195 110.036 108.800 0.069 0.000 2.462 219 G HA2 -0.231 3.729 3.960 0.001 0.000 0.220 219 G HA3 -0.231 3.729 3.960 0.001 0.000 0.220 219 G C 1.634 176.576 174.900 0.069 0.000 1.121 219 G CA 0.926 46.075 45.100 0.083 0.000 0.758 219 G HN 0.422 nan 8.290 nan 0.000 0.559 220 A N 0.410 123.249 122.820 0.032 0.000 1.940 220 A HA -0.125 4.195 4.320 0.001 0.000 0.219 220 A C 2.104 179.575 177.584 -0.189 0.000 1.176 220 A CA 1.703 53.680 52.037 -0.099 0.000 0.631 220 A CB -0.755 18.160 19.000 -0.143 0.000 0.814 220 A HN 0.488 nan 8.150 nan 0.000 0.446 221 H N -0.020 118.975 119.070 -0.126 0.000 2.289 221 H HA -0.145 4.412 4.556 0.000 0.000 0.296 221 H C 2.603 177.835 175.328 -0.160 0.000 1.091 221 H CA 2.453 58.419 56.048 -0.138 0.000 1.274 221 H CB -0.470 29.231 29.762 -0.102 0.000 1.364 221 H HN 0.726 nan 8.280 nan 0.000 0.490 222 T N -1.282 113.269 114.554 -0.005 0.000 2.894 222 T HA -0.101 4.249 4.350 0.001 0.000 0.258 222 T C 2.464 177.029 174.700 -0.225 0.000 1.043 222 T CA 1.313 63.357 62.100 -0.093 0.000 1.141 222 T CB -0.523 68.312 68.868 -0.055 0.000 0.873 222 T HN 0.383 nan 8.240 nan 0.000 0.449 223 S N 1.783 117.364 115.700 -0.198 0.000 2.356 223 S HA -0.153 4.318 4.470 0.001 0.000 0.223 223 S C 2.207 176.546 174.600 -0.435 0.000 1.032 223 S CA 1.645 59.626 58.200 -0.365 0.000 1.005 223 S CB -1.644 61.476 63.200 -0.134 0.000 0.867 223 S HN 0.562 nan 8.310 nan 0.000 0.449 224 T N 2.067 116.422 114.554 -0.332 0.000 2.684 224 T HA -0.088 4.262 4.350 0.001 0.000 0.267 224 T C 2.007 176.535 174.700 -0.288 0.000 1.036 224 T CA 1.988 63.886 62.100 -0.336 0.000 1.148 224 T CB -1.146 67.466 68.868 -0.425 0.000 0.863 224 T HN 0.565 nan 8.240 nan 0.000 0.436 225 T N 1.430 115.825 114.554 -0.266 0.000 2.788 225 T HA -0.050 4.300 4.350 0.001 0.000 0.268 225 T C 1.956 176.494 174.700 -0.270 0.000 1.044 225 T CA 1.052 63.020 62.100 -0.220 0.000 1.139 225 T CB -0.115 68.655 68.868 -0.163 0.000 0.867 225 T HN 0.371 nan 8.240 nan 0.000 0.454 226 K N 0.171 120.314 120.400 -0.428 0.000 2.062 226 K HA 0.020 4.340 4.320 0.001 0.000 0.205 226 K C 1.428 177.733 176.600 -0.492 0.000 1.051 226 K CA 1.223 57.175 56.287 -0.559 0.000 0.941 226 K CB -0.131 31.805 32.500 -0.940 0.000 0.719 226 K HN 0.406 nan 8.250 nan 0.000 0.440 227 F N 0.513 120.295 119.950 -0.281 0.000 2.727 227 F HA 0.071 4.598 4.527 0.001 0.000 0.302 227 F C 0.131 175.655 175.800 -0.460 0.000 1.097 227 F CA -0.403 57.327 58.000 -0.450 0.000 1.330 227 F CB 0.286 38.856 39.000 -0.715 0.000 1.084 227 F HN 0.096 nan 8.300 nan 0.000 0.578 228 D N 1.495 121.791 120.400 -0.174 0.000 2.704 228 D HA -0.153 4.487 4.640 0.001 0.000 0.232 228 D C -2.316 173.902 176.300 -0.137 0.000 1.183 228 D CA -0.061 53.857 54.000 -0.138 0.000 0.647 228 D CB -0.250 40.495 40.800 -0.093 0.000 1.013 228 D HN 0.124 nan 8.370 nan 0.000 0.415 229 P HA 0.124 nan 4.420 nan 0.000 0.276 229 P C 0.490 177.770 177.300 -0.033 0.000 1.252 229 P CA -0.162 62.881 63.100 -0.095 0.000 0.802 229 P CB 0.809 32.477 31.700 -0.054 0.000 1.035 230 E N -0.562 119.632 120.200 -0.010 0.000 2.190 230 E HA 0.105 4.455 4.350 0.001 0.000 0.191 230 E C 0.010 176.625 176.600 0.025 0.000 0.978 230 E CA 0.598 56.999 56.400 0.002 0.000 0.839 230 E CB 0.379 30.072 29.700 -0.011 0.000 0.787 230 E HN 0.144 nan 8.360 nan 0.000 0.473 231 V N 0.845 120.779 119.914 0.035 0.000 2.760 231 V HA 0.344 4.464 4.120 0.001 0.000 0.309 231 V C -1.415 174.760 176.094 0.134 0.000 1.077 231 V CA -0.832 61.502 62.300 0.057 0.000 0.910 231 V CB 2.109 33.919 31.823 -0.022 0.000 1.008 231 V HN 0.078 nan 8.190 nan 0.000 0.424 232 F N 5.562 125.506 119.950 -0.009 0.000 2.540 232 F HA 0.797 5.324 4.527 0.000 0.000 0.317 232 F C -1.567 174.225 175.800 -0.014 0.000 1.104 232 F CA -0.763 57.230 58.000 -0.013 0.000 0.913 232 F CB 1.580 40.572 39.000 -0.013 0.000 1.170 232 F HN 0.290 nan 8.300 nan 0.000 0.450 233 L N 5.864 126.545 121.223 -0.904 0.000 2.343 233 L HA 0.655 4.995 4.340 0.001 0.000 0.278 233 L C -0.215 175.965 176.870 -1.150 0.000 0.996 233 L CA -0.852 53.511 54.840 -0.794 0.000 0.831 233 L CB 1.141 42.969 42.059 -0.385 0.000 1.232 233 L HN 0.748 nan 8.230 nan 0.000 0.413 234 A N 3.630 125.900 122.820 -0.917 0.000 2.316 234 A HA 0.783 5.103 4.320 0.001 0.000 0.284 234 A C -0.599 176.846 177.584 -0.232 0.000 1.115 234 A CA -0.429 51.334 52.037 -0.455 0.000 0.812 234 A CB 0.897 19.816 19.000 -0.136 0.000 1.064 234 A HN 0.411 nan 8.150 nan 0.000 0.489 235 V N 3.237 123.068 119.914 -0.139 0.000 2.349 235 V HA 0.482 4.602 4.120 0.001 0.000 0.284 235 V C -0.821 175.240 176.094 -0.055 0.000 1.014 235 V CA -0.400 61.820 62.300 -0.133 0.000 0.826 235 V CB 1.045 32.699 31.823 -0.281 0.000 1.009 235 V HN 0.991 nan 8.190 nan 0.000 0.431 236 D N 2.393 122.857 120.400 0.106 0.000 2.599 236 D HA 0.594 5.235 4.640 0.001 0.000 0.252 236 D C -1.176 175.188 176.300 0.107 0.000 1.232 236 D CA -0.171 53.903 54.000 0.124 0.000 0.819 236 D CB 2.573 43.437 40.800 0.107 0.000 1.401 236 D HN 0.705 nan 8.370 nan 0.000 0.429 237 C N 0.452 119.724 119.300 -0.048 0.000 2.614 237 C HA 0.973 5.433 4.460 0.001 0.000 0.320 237 C C -0.411 174.477 174.990 -0.170 0.000 1.200 237 C CA -0.258 58.601 59.018 -0.265 0.000 1.700 237 C CB 0.850 28.264 27.740 -0.545 0.000 2.275 237 C HN 0.421 nan 8.230 nan 0.000 0.492 238 S N 2.371 117.940 115.700 -0.219 0.000 2.634 238 S HA 0.749 5.219 4.470 0.001 0.000 0.296 238 S C -2.974 171.562 174.600 -0.107 0.000 1.104 238 S CA -0.718 57.396 58.200 -0.143 0.000 0.920 238 S CB 1.763 64.871 63.200 -0.153 0.000 1.111 238 S HN 0.762 nan 8.310 nan 0.000 0.493 239 P HA 0.229 nan 4.420 nan 0.000 0.266 239 P C -1.304 176.052 177.300 0.093 0.000 1.195 239 P CA -0.055 63.078 63.100 0.056 0.000 0.768 239 P CB 0.219 31.980 31.700 0.103 0.000 0.838 240 A N 2.981 125.819 122.820 0.030 0.000 2.320 240 A HA 0.512 4.833 4.320 0.001 0.000 0.287 240 A C 1.489 179.128 177.584 0.093 0.000 1.181 240 A CA 0.149 52.206 52.037 0.034 0.000 0.831 240 A CB 0.037 18.997 19.000 -0.068 0.000 1.102 240 A HN 0.646 nan 8.150 nan 0.000 0.513 241 G N 1.591 110.482 108.800 0.152 0.000 2.662 241 G HA2 0.009 3.970 3.960 0.001 0.000 0.212 241 G HA3 0.009 3.970 3.960 0.001 0.000 0.212 241 G C 0.851 175.821 174.900 0.117 0.000 1.141 241 G CA 0.974 46.185 45.100 0.185 0.000 0.797 241 G HN 0.800 nan 8.290 nan 0.000 0.531 242 D N 1.325 121.756 120.400 0.052 0.000 2.191 242 D HA -0.209 4.431 4.640 0.001 0.000 0.190 242 D C 2.090 178.377 176.300 -0.022 0.000 1.007 242 D CA 1.422 55.433 54.000 0.017 0.000 0.865 242 D CB -0.983 39.814 40.800 -0.005 0.000 0.929 242 D HN 0.161 nan 8.370 nan 0.000 0.447 243 V N -1.105 118.735 119.914 -0.124 0.000 2.970 243 V HA -0.118 4.003 4.120 0.001 0.000 0.260 243 V C 0.995 176.933 176.094 -0.260 0.000 1.100 243 V CA 1.065 63.227 62.300 -0.230 0.000 1.122 243 V CB -0.525 31.092 31.823 -0.343 0.000 0.721 243 V HN 0.296 nan 8.190 nan 0.000 0.483 244 Y N -0.783 119.566 120.300 0.081 0.000 2.555 244 Y HA 0.456 5.006 4.550 0.001 0.000 0.259 244 Y C 1.773 177.707 175.900 0.058 0.000 1.179 244 Y CA 0.324 58.470 58.100 0.077 0.000 1.230 244 Y CB 0.684 39.197 38.460 0.088 0.000 1.146 244 Y HN 0.248 nan 8.280 nan 0.000 0.526 245 G N 0.176 109.064 108.800 0.148 0.000 2.205 245 G HA2 -0.292 3.669 3.960 0.001 0.000 0.261 245 G HA3 -0.292 3.669 3.960 0.001 0.000 0.261 245 G C 0.882 175.846 174.900 0.106 0.000 0.980 245 G CA -0.009 45.155 45.100 0.106 0.000 0.632 245 G HN 0.683 nan 8.290 nan 0.000 0.533 246 G N -0.374 108.511 108.800 0.141 0.000 2.570 246 G HA2 0.558 4.519 3.960 0.001 0.000 0.276 246 G HA3 0.558 4.519 3.960 0.001 0.000 0.276 246 G C 0.347 175.313 174.900 0.110 0.000 1.346 246 G CA 0.431 45.603 45.100 0.119 0.000 1.034 246 G HN 1.106 nan 8.290 nan 0.000 0.512 247 Q N -1.816 118.047 119.800 0.106 0.000 2.204 247 Q HA 0.575 4.915 4.340 0.001 0.000 0.254 247 Q C -0.063 176.087 176.000 0.250 0.000 0.981 247 Q CA -0.440 55.446 55.803 0.138 0.000 0.897 247 Q CB 1.581 30.384 28.738 0.108 0.000 1.273 247 Q HN 1.780 nan 8.270 nan 0.000 0.464 248 G N 1.043 110.026 108.800 0.305 0.000 3.409 248 G HA2 -0.149 3.812 3.960 0.001 0.000 0.686 248 G HA3 -0.149 3.812 3.960 0.001 0.000 0.686 248 G C -1.322 173.653 174.900 0.125 0.000 1.017 248 G CA -0.227 45.049 45.100 0.292 0.000 0.854 248 G HN 0.680 nan 8.290 nan 0.000 0.508 249 K N 2.351 122.793 120.400 0.070 0.000 2.471 249 K HA 0.620 4.940 4.320 0.001 0.000 0.252 249 K C 0.294 176.895 176.600 0.001 0.000 0.938 249 K CA -1.264 55.040 56.287 0.028 0.000 0.796 249 K CB 0.939 33.460 32.500 0.035 0.000 1.161 249 K HN 0.349 nan 8.250 nan 0.000 0.425 250 I N 3.747 124.307 120.570 -0.018 0.000 2.741 250 I HA 0.061 4.231 4.170 0.001 0.000 0.288 250 I C 1.410 177.521 176.117 -0.011 0.000 1.192 250 I CA 1.440 62.730 61.300 -0.018 0.000 1.426 250 I CB 0.424 38.401 38.000 -0.038 0.000 1.367 250 I HN 0.986 nan 8.210 nan 0.000 0.563 251 G N 4.836 113.637 108.800 0.001 0.000 2.195 251 G HA2 -0.247 3.714 3.960 0.001 0.000 0.246 251 G HA3 -0.247 3.714 3.960 0.001 0.000 0.246 251 G C 0.603 175.501 174.900 -0.003 0.000 0.984 251 G CA 0.118 45.219 45.100 0.001 0.000 0.633 251 G HN 0.527 nan 8.290 nan 0.000 0.525 252 D N 1.448 121.846 120.400 -0.004 0.000 2.538 252 D HA 0.493 5.133 4.640 0.001 0.000 0.234 252 D C 1.443 177.733 176.300 -0.015 0.000 1.191 252 D CA 1.649 55.642 54.000 -0.011 0.000 0.828 252 D CB -0.243 40.559 40.800 0.003 0.000 0.981 252 D HN 1.373 nan 8.370 nan 0.000 0.490 253 G N -0.030 108.764 108.800 -0.010 0.000 2.750 253 G HA2 -0.247 3.713 3.960 0.001 0.000 0.228 253 G HA3 -0.247 3.713 3.960 0.001 0.000 0.228 253 G C 0.244 175.135 174.900 -0.014 0.000 1.367 253 G CA -0.295 44.798 45.100 -0.013 0.000 0.871 253 G HN 0.264 nan 8.290 nan 0.000 0.560 254 T N -0.266 114.274 114.554 -0.022 0.000 2.868 254 T HA 0.544 4.894 4.350 0.001 0.000 0.292 254 T C 0.764 175.456 174.700 -0.013 0.000 1.028 254 T CA -0.049 62.039 62.100 -0.021 0.000 1.059 254 T CB -0.003 68.867 68.868 0.004 0.000 0.991 254 T HN 0.759 nan 8.240 nan 0.000 0.531 255 L N 4.220 125.434 121.223 -0.015 0.000 2.309 255 L HA 0.479 4.819 4.340 0.001 0.000 0.282 255 L C -0.019 176.880 176.870 0.048 0.000 1.036 255 L CA -1.127 53.718 54.840 0.009 0.000 0.806 255 L CB 1.284 43.275 42.059 -0.113 0.000 1.220 255 L HN 0.489 nan 8.230 nan 0.000 0.429 256 I N 3.615 124.217 120.570 0.054 0.000 2.282 256 I HA 0.179 4.349 4.170 0.001 0.000 0.290 256 I C 0.512 176.759 176.117 0.216 0.000 1.090 256 I CA 0.031 61.345 61.300 0.024 0.000 1.231 256 I CB 0.467 38.293 38.000 -0.289 0.000 1.434 256 I HN 0.675 nan 8.210 nan 0.000 0.487 257 R N 6.190 126.794 120.500 0.173 0.000 2.429 257 R HA 0.126 4.466 4.340 0.001 0.000 0.302 257 R C 0.793 177.180 176.300 0.145 0.000 1.268 257 R CA -0.220 55.962 56.100 0.138 0.000 1.090 257 R CB 0.040 30.406 30.300 0.109 0.000 1.102 257 R HN 0.528 nan 8.270 nan 0.000 0.522 258 F N 2.448 122.525 119.950 0.210 0.000 2.416 258 F HA 0.178 4.705 4.527 0.000 0.000 0.296 258 F C -0.250 175.686 175.800 0.226 0.000 1.099 258 F CA -0.423 57.700 58.000 0.204 0.000 1.427 258 F CB -0.076 39.068 39.000 0.240 0.000 1.079 258 F HN 0.259 nan 8.300 nan 0.000 0.536 259 Y N 1.790 121.800 120.300 -0.483 0.000 2.504 259 Y HA 0.497 5.047 4.550 0.001 0.000 0.344 259 Y C -1.733 174.034 175.900 -0.223 0.000 1.023 259 Y CA -1.789 56.155 58.100 -0.260 0.000 1.020 259 Y CB 1.447 39.780 38.460 -0.212 0.000 1.282 259 Y HN 0.255 nan 8.280 nan 0.000 0.454 260 D N 4.384 124.205 120.400 -0.964 0.000 2.599 260 D HA 0.388 5.029 4.640 0.001 0.000 0.252 260 D C -2.811 172.894 176.300 -0.990 0.000 1.232 260 D CA -2.080 51.419 54.000 -0.836 0.000 0.819 260 D CB 1.961 42.594 40.800 -0.278 0.000 1.401 260 D HN 0.203 nan 8.370 nan 0.000 0.429 261 P HA 0.072 nan 4.420 nan 0.000 0.222 261 P C 1.017 178.240 177.300 -0.129 0.000 1.142 261 P CA 1.592 64.568 63.100 -0.208 0.000 0.788 261 P CB 0.198 31.877 31.700 -0.034 0.000 0.767 262 G N -3.372 105.355 108.800 -0.120 0.000 3.228 262 G HA2 0.027 3.988 3.960 0.001 0.000 0.245 262 G HA3 0.027 3.988 3.960 0.001 0.000 0.245 262 G C -0.120 174.830 174.900 0.083 0.000 1.051 262 G CA 0.227 45.330 45.100 0.006 0.000 0.809 262 G HN 0.279 nan 8.290 nan 0.000 0.531 263 H N -0.166 118.786 119.070 -0.197 0.000 3.026 263 H HA 0.381 4.937 4.556 0.001 0.000 0.352 263 H C -1.668 173.505 175.328 -0.259 0.000 1.090 263 H CA -0.466 55.422 56.048 -0.267 0.000 1.268 263 H CB 1.793 31.404 29.762 -0.252 0.000 1.816 263 H HN -0.112 nan 8.280 nan 0.000 0.518 264 L N 5.478 126.265 121.223 -0.727 0.000 2.296 264 L HA 0.206 4.547 4.340 0.001 0.000 0.286 264 L C -0.065 176.480 176.870 -0.541 0.000 1.023 264 L CA -1.114 53.480 54.840 -0.410 0.000 0.812 264 L CB 1.630 43.592 42.059 -0.162 0.000 1.223 264 L HN 0.367 nan 8.230 nan 0.000 0.421 265 L N 5.178 126.317 121.223 -0.140 0.000 2.433 265 L HA 0.239 4.579 4.340 0.001 0.000 0.275 265 L C -0.212 176.683 176.870 0.043 0.000 1.128 265 L CA 0.434 55.288 54.840 0.025 0.000 0.875 265 L CB 0.173 42.344 42.059 0.187 0.000 1.171 265 L HN 0.397 nan 8.230 nan 0.000 0.463 266 L N 8.011 129.256 121.223 0.036 0.000 2.439 266 L HA 0.201 4.541 4.340 0.001 0.000 0.269 266 L C -1.100 175.836 176.870 0.110 0.000 1.179 266 L CA -1.472 53.414 54.840 0.076 0.000 0.828 266 L CB 0.231 42.352 42.059 0.103 0.000 1.106 266 L HN 0.518 nan 8.230 nan 0.000 0.467 267 P HA -0.173 nan 4.420 nan 0.000 0.216 267 P C 1.435 178.802 177.300 0.113 0.000 1.153 267 P CA 1.478 64.644 63.100 0.111 0.000 0.858 267 P CB 0.144 31.908 31.700 0.106 0.000 0.789 268 G N -0.467 108.400 108.800 0.111 0.000 2.459 268 G HA2 -0.309 3.651 3.960 0.001 0.000 0.217 268 G HA3 -0.309 3.651 3.960 0.001 0.000 0.217 268 G C 1.540 176.505 174.900 0.109 0.000 1.183 268 G CA 1.444 46.595 45.100 0.085 0.000 0.776 268 G HN 0.196 nan 8.290 nan 0.000 0.552 269 M N 0.494 120.164 119.600 0.116 0.000 2.213 269 M HA 0.122 4.603 4.480 0.001 0.000 0.263 269 M C 2.236 178.642 176.300 0.177 0.000 1.062 269 M CA 1.520 56.913 55.300 0.154 0.000 1.105 269 M CB -0.253 32.430 32.600 0.138 0.000 1.385 269 M HN 0.236 nan 8.290 nan 0.000 0.417 270 K N -0.376 120.110 120.400 0.142 0.000 2.025 270 K HA -0.167 4.154 4.320 0.001 0.000 0.207 270 K C 1.431 178.094 176.600 0.104 0.000 1.049 270 K CA 1.720 58.079 56.287 0.121 0.000 0.933 270 K CB -0.203 32.373 32.500 0.125 0.000 0.714 270 K HN 0.304 nan 8.250 nan 0.000 0.438 271 D N 0.254 120.726 120.400 0.120 0.000 2.123 271 D HA -0.186 4.454 4.640 0.001 0.000 0.196 271 D C 1.646 178.025 176.300 0.131 0.000 0.992 271 D CA 0.959 55.025 54.000 0.110 0.000 0.833 271 D CB -0.302 40.563 40.800 0.109 0.000 0.954 271 D HN 0.168 nan 8.370 nan 0.000 0.455 272 F N 1.185 121.141 119.950 0.010 0.000 2.134 272 F HA -0.083 4.444 4.527 0.000 0.000 0.299 272 F C 2.162 177.964 175.800 0.003 0.000 1.097 272 F CA 0.954 58.952 58.000 -0.003 0.000 1.264 272 F CB -0.365 38.624 39.000 -0.019 0.000 1.001 272 F HN -0.111 nan 8.300 nan 0.000 0.479 273 L N -0.408 120.795 121.223 -0.033 0.000 2.017 273 L HA -0.249 4.092 4.340 0.001 0.000 0.208 273 L C 2.478 179.306 176.870 -0.070 0.000 1.073 273 L CA 1.360 56.158 54.840 -0.071 0.000 0.745 273 L CB -0.745 41.343 42.059 0.048 0.000 0.894 273 L HN 0.197 nan 8.230 nan 0.000 0.432 274 L N -1.256 119.900 121.223 -0.113 0.000 2.109 274 L HA -0.149 4.191 4.340 0.001 0.000 0.207 274 L C 2.592 179.408 176.870 -0.089 0.000 1.086 274 L CA 1.137 55.876 54.840 -0.167 0.000 0.760 274 L CB -0.783 41.220 42.059 -0.094 0.000 0.910 274 L HN 0.246 nan 8.230 nan 0.000 0.437 275 T N -0.926 113.587 114.554 -0.068 0.000 2.684 275 T HA -0.181 4.169 4.350 0.001 0.000 0.267 275 T C 1.865 176.511 174.700 -0.090 0.000 1.036 275 T CA 2.068 64.136 62.100 -0.053 0.000 1.148 275 T CB -0.277 68.578 68.868 -0.022 0.000 0.863 275 T HN 0.355 nan 8.240 nan 0.000 0.436 276 T N 1.707 116.144 114.554 -0.195 0.000 2.904 276 T HA 0.129 4.480 4.350 0.001 0.000 0.267 276 T C 2.379 177.099 174.700 0.034 0.000 1.059 276 T CA 0.882 62.877 62.100 -0.175 0.000 1.137 276 T CB -0.387 68.199 68.868 -0.471 0.000 0.879 276 T HN 0.406 nan 8.240 nan 0.000 0.467 277 A N 1.581 124.441 122.820 0.068 0.000 1.898 277 A HA -0.068 4.253 4.320 0.001 0.000 0.216 277 A C 2.209 179.799 177.584 0.010 0.000 1.181 277 A CA 1.766 53.772 52.037 -0.052 0.000 0.620 277 A CB -0.522 18.227 19.000 -0.418 0.000 0.819 277 A HN 0.479 nan 8.150 nan 0.000 0.442 278 E N 0.120 120.336 120.200 0.026 0.000 2.106 278 E HA -0.153 4.197 4.350 0.001 0.000 0.192 278 E C 1.834 178.450 176.600 0.027 0.000 0.984 278 E CA 1.508 57.938 56.400 0.050 0.000 0.806 278 E CB -0.180 29.550 29.700 0.051 0.000 0.750 278 E HN 0.700 nan 8.360 nan 0.000 0.458 279 E N -0.856 119.352 120.200 0.013 0.000 2.208 279 E HA -0.039 4.311 4.350 0.001 0.000 0.193 279 E C 1.167 177.776 176.600 0.015 0.000 0.988 279 E CA 0.794 57.200 56.400 0.010 0.000 0.828 279 E CB 0.114 29.813 29.700 -0.001 0.000 0.763 279 E HN 0.313 nan 8.360 nan 0.000 0.478 280 A N -0.075 122.760 122.820 0.024 0.000 2.430 280 A HA 0.382 4.702 4.320 0.001 0.000 0.243 280 A C 1.313 178.913 177.584 0.026 0.000 1.254 280 A CA 0.415 52.472 52.037 0.033 0.000 0.914 280 A CB 0.095 19.131 19.000 0.061 0.000 0.998 280 A HN 0.218 nan 8.150 nan 0.000 0.515 281 G N 0.456 109.266 108.800 0.018 0.000 2.305 281 G HA2 -0.206 3.754 3.960 0.001 0.000 0.287 281 G HA3 -0.206 3.754 3.960 0.001 0.000 0.287 281 G C -0.053 174.844 174.900 -0.006 0.000 1.036 281 G CA 0.328 45.433 45.100 0.007 0.000 0.887 281 G HN 0.348 nan 8.290 nan 0.000 0.505 282 I N 0.109 120.670 120.570 -0.016 0.000 2.371 282 I HA 0.228 4.398 4.170 0.001 0.000 0.290 282 I C 0.906 176.993 176.117 -0.051 0.000 1.028 282 I CA -0.805 60.455 61.300 -0.068 0.000 1.345 282 I CB 1.233 39.089 38.000 -0.241 0.000 1.407 282 I HN 0.246 nan 8.210 nan 0.000 0.501 283 K N 7.850 128.206 120.400 -0.074 0.000 2.379 283 K HA 0.200 4.520 4.320 0.001 0.000 0.284 283 K C -1.222 175.325 176.600 -0.087 0.000 1.044 283 K CA 0.005 56.224 56.287 -0.115 0.000 0.974 283 K CB 0.413 32.865 32.500 -0.081 0.000 0.962 283 K HN 0.537 nan 8.250 nan 0.000 0.474 284 Y N 0.568 120.764 120.300 -0.174 0.000 2.571 284 Y HA 0.316 4.866 4.550 0.000 0.000 0.341 284 Y C -1.737 174.103 175.900 -0.100 0.000 1.076 284 Y CA -1.189 56.791 58.100 -0.200 0.000 1.029 284 Y CB 1.072 39.319 38.460 -0.356 0.000 1.308 284 Y HN 0.594 nan 8.280 nan 0.000 0.461 285 Q N 1.413 121.304 119.800 0.152 0.000 2.372 285 Q HA 0.479 4.819 4.340 0.001 0.000 0.273 285 Q C -1.873 174.302 176.000 0.291 0.000 1.078 285 Q CA -1.062 54.854 55.803 0.189 0.000 0.806 285 Q CB 2.472 31.294 28.738 0.141 0.000 1.332 285 Q HN 0.783 nan 8.270 nan 0.000 0.435 286 Y N 1.325 121.808 120.300 0.305 0.000 2.497 286 Y HA 0.187 4.737 4.550 0.001 0.000 0.334 286 Y C -0.805 175.374 175.900 0.465 0.000 1.199 286 Y CA 0.576 58.910 58.100 0.390 0.000 1.425 286 Y CB 0.563 39.205 38.460 0.303 0.000 1.291 286 Y HN 0.623 nan 8.280 nan 0.000 0.562 287 Y N 2.672 123.260 120.300 0.480 0.000 2.330 287 Y HA 0.336 4.886 4.550 0.001 0.000 0.324 287 Y C -1.211 174.607 175.900 -0.136 0.000 1.093 287 Y CA -1.575 56.643 58.100 0.197 0.000 1.103 287 Y CB 0.987 39.500 38.460 0.088 0.000 1.183 287 Y HN 0.736 nan 8.280 nan 0.000 0.433 288 C N 6.388 125.340 119.300 -0.580 0.000 2.227 288 C HA 0.724 5.185 4.460 0.001 0.000 0.333 288 C C 0.980 175.571 174.990 -0.666 0.000 1.145 288 C CA -0.059 58.559 59.018 -0.667 0.000 1.643 288 C CB -1.775 25.822 27.740 -0.239 0.000 2.185 288 C HN 1.065 nan 8.230 nan 0.000 0.497 289 G N 4.705 113.242 108.800 -0.438 0.000 2.442 289 G HA2 0.308 4.268 3.960 0.001 0.000 0.249 289 G HA3 0.308 4.268 3.960 0.001 0.000 0.249 289 G C 0.453 175.296 174.900 -0.095 0.000 1.263 289 G CA -0.183 44.797 45.100 -0.200 0.000 0.846 289 G HN 0.789 nan 8.290 nan 0.000 0.555 290 K N 0.617 120.989 120.400 -0.046 0.000 2.352 290 K HA 0.251 4.571 4.320 0.001 0.000 0.194 290 K C 1.247 177.849 176.600 0.003 0.000 1.038 290 K CA 0.591 56.877 56.287 -0.001 0.000 1.023 290 K CB 0.712 33.213 32.500 0.001 0.000 0.840 290 K HN 0.584 nan 8.250 nan 0.000 0.519 291 G N -1.306 107.492 108.800 -0.004 0.000 2.714 291 G HA2 0.566 4.526 3.960 0.001 0.000 0.292 291 G HA3 0.566 4.526 3.960 0.001 0.000 0.292 291 G C -0.580 174.309 174.900 -0.018 0.000 1.308 291 G CA -0.749 44.346 45.100 -0.009 0.000 0.964 291 G HN 0.123 nan 8.290 nan 0.000 0.484 292 G N -1.053 107.739 108.800 -0.013 0.000 2.504 292 G HA2 0.576 4.536 3.960 0.001 0.000 0.288 292 G HA3 0.576 4.536 3.960 0.001 0.000 0.288 292 G C 0.261 175.160 174.900 -0.002 0.000 1.182 292 G CA 0.513 45.606 45.100 -0.012 0.000 0.894 292 G HN 1.025 nan 8.290 nan 0.000 0.521 293 T N -2.269 112.284 114.554 -0.002 0.000 2.883 293 T HA 0.348 4.698 4.350 0.001 0.000 0.284 293 T C 0.506 175.224 174.700 0.029 0.000 1.041 293 T CA -0.503 61.606 62.100 0.015 0.000 1.007 293 T CB 1.754 70.629 68.868 0.012 0.000 1.220 293 T HN 0.195 nan 8.240 nan 0.000 0.552 294 D N 0.297 120.745 120.400 0.081 0.000 2.265 294 D HA -0.035 4.606 4.640 0.001 0.000 0.208 294 D C 2.190 178.569 176.300 0.132 0.000 0.977 294 D CA 1.465 55.532 54.000 0.111 0.000 0.871 294 D CB -0.583 40.358 40.800 0.234 0.000 0.925 294 D HN 0.717 nan 8.370 nan 0.000 0.485 295 A N 0.476 123.401 122.820 0.176 0.000 2.019 295 A HA -0.037 4.283 4.320 0.001 0.000 0.219 295 A C 2.374 180.016 177.584 0.098 0.000 1.164 295 A CA 1.862 53.961 52.037 0.104 0.000 0.644 295 A CB -0.897 17.901 19.000 -0.336 0.000 0.805 295 A HN 0.306 nan 8.150 nan 0.000 0.449 296 G N -0.537 108.312 108.800 0.083 0.000 2.440 296 G HA2 -0.018 3.942 3.960 0.001 0.000 0.218 296 G HA3 -0.018 3.942 3.960 0.001 0.000 0.218 296 G C 1.658 176.635 174.900 0.130 0.000 1.154 296 G CA 1.448 46.672 45.100 0.207 0.000 0.767 296 G HN 0.789 nan 8.290 nan 0.000 0.552 297 A N 0.663 123.434 122.820 -0.081 0.000 1.911 297 A HA 0.561 4.881 4.320 0.001 0.000 0.212 297 A C 2.736 180.069 177.584 -0.418 0.000 1.189 297 A CA 1.613 53.425 52.037 -0.374 0.000 0.639 297 A CB -0.576 18.062 19.000 -0.604 0.000 0.839 297 A HN 0.675 nan 8.150 nan 0.000 0.449 298 A N 0.382 123.002 122.820 -0.333 0.000 1.930 298 A HA -0.189 4.131 4.320 0.001 0.000 0.217 298 A C 2.013 179.449 177.584 -0.246 0.000 1.175 298 A CA 1.646 53.410 52.037 -0.457 0.000 0.627 298 A CB -1.002 17.398 19.000 -1.000 0.000 0.815 298 A HN 0.852 nan 8.150 nan 0.000 0.443 299 H N -0.567 118.440 119.070 -0.105 0.000 2.524 299 H HA 0.107 4.663 4.556 0.000 0.000 0.282 299 H C 1.309 176.628 175.328 -0.015 0.000 1.016 299 H CA 1.190 57.251 56.048 0.023 0.000 1.270 299 H CB -0.428 29.456 29.762 0.202 0.000 1.394 299 H HN 0.447 nan 8.280 nan 0.000 0.568 300 L N 0.494 121.387 121.223 -0.549 0.000 2.592 300 L HA 0.134 4.474 4.340 0.001 0.000 0.227 300 L C 0.447 177.176 176.870 -0.234 0.000 1.127 300 L CA -0.012 54.568 54.840 -0.434 0.000 0.884 300 L CB 0.081 41.865 42.059 -0.459 0.000 1.065 300 L HN -0.017 nan 8.230 nan 0.000 0.457 301 K N 1.013 121.285 120.400 -0.213 0.000 2.098 301 K HA 0.296 4.616 4.320 0.001 0.000 0.257 301 K C 0.235 176.765 176.600 -0.118 0.000 0.999 301 K CA -0.361 55.827 56.287 -0.165 0.000 0.924 301 K CB 1.079 33.456 32.500 -0.205 0.000 1.028 301 K HN 0.109 nan 8.250 nan 0.000 0.466 302 N N -0.185 118.456 118.700 -0.098 0.000 1.189 302 N HA -0.315 4.425 4.740 0.001 0.000 0.105 302 N C 1.143 176.620 175.510 -0.056 0.000 0.794 302 N CA 1.348 54.353 53.050 -0.075 0.000 0.837 302 N CB -1.215 37.225 38.487 -0.078 0.000 0.971 302 N HN 0.789 nan 8.380 nan 0.000 0.657 303 G N -0.218 108.559 108.800 -0.039 0.000 2.679 303 G HA2 0.384 4.344 3.960 0.001 0.000 0.212 303 G HA3 0.384 4.344 3.960 0.001 0.000 0.212 303 G C 0.553 175.446 174.900 -0.010 0.000 1.137 303 G CA 1.004 46.091 45.100 -0.021 0.000 0.787 303 G HN 1.226 nan 8.290 nan 0.000 0.534 304 G N -1.859 106.931 108.800 -0.015 0.000 3.014 304 G HA2 0.246 4.207 3.960 0.001 0.000 0.683 304 G HA3 0.246 4.207 3.960 0.001 0.000 0.683 304 G C -1.099 173.832 174.900 0.051 0.000 1.271 304 G CA -0.480 44.628 45.100 0.014 0.000 0.843 304 G HN 0.847 nan 8.290 nan 0.000 0.612 305 V N 3.635 123.600 119.914 0.084 0.000 2.439 305 V HA 0.427 4.547 4.120 0.001 0.000 0.277 305 V C -2.058 174.159 176.094 0.206 0.000 1.008 305 V CA -1.499 60.869 62.300 0.113 0.000 0.846 305 V CB 1.916 33.776 31.823 0.062 0.000 1.031 305 V HN 0.644 nan 8.190 nan 0.000 0.441 306 P HA 0.204 nan 4.420 nan 0.000 0.264 306 P C -0.157 177.281 177.300 0.229 0.000 1.183 306 P CA 0.814 64.038 63.100 0.207 0.000 0.763 306 P CB 0.557 32.344 31.700 0.145 0.000 0.807 307 S N 0.780 116.655 115.700 0.293 0.000 2.651 307 S HA 0.840 5.310 4.470 0.001 0.000 0.279 307 S C -0.401 174.278 174.600 0.132 0.000 1.148 307 S CA -0.566 57.764 58.200 0.217 0.000 0.837 307 S CB 2.056 65.418 63.200 0.269 0.000 1.138 307 S HN 0.583 nan 8.310 nan 0.000 0.478 308 T N -1.426 113.096 114.554 -0.053 0.000 2.645 308 T HA 0.671 5.022 4.350 0.001 0.000 0.300 308 T C -1.424 173.165 174.700 -0.185 0.000 1.210 308 T CA -0.773 61.278 62.100 -0.082 0.000 1.034 308 T CB 1.303 70.176 68.868 0.008 0.000 1.537 308 T HN 0.435 nan 8.240 nan 0.000 0.492 309 T N 2.115 116.602 114.554 -0.110 0.000 2.892 309 T HA 0.447 4.797 4.350 0.001 0.000 0.311 309 T C -0.316 174.358 174.700 -0.045 0.000 1.033 309 T CA -0.633 61.406 62.100 -0.103 0.000 0.991 309 T CB 0.245 69.075 68.868 -0.063 0.000 0.981 309 T HN 0.531 nan 8.240 nan 0.000 0.457 310 I N 3.719 124.246 120.570 -0.072 0.000 2.578 310 I HA 0.427 4.597 4.170 0.001 0.000 0.286 310 I C 1.036 177.200 176.117 0.077 0.000 1.126 310 I CA 0.063 61.362 61.300 -0.002 0.000 1.380 310 I CB -0.450 37.493 38.000 -0.095 0.000 1.408 310 I HN 0.728 nan 8.210 nan 0.000 0.532 311 G N 5.201 114.054 108.800 0.088 0.000 2.672 311 G HA2 0.671 4.631 3.960 0.001 0.000 0.292 311 G HA3 0.671 4.631 3.960 0.001 0.000 0.292 311 G C -1.490 173.336 174.900 -0.123 0.000 1.375 311 G CA -0.400 44.709 45.100 0.015 0.000 0.890 311 G HN 0.301 nan 8.290 nan 0.000 0.476 312 V N -0.445 119.222 119.914 -0.413 0.000 2.960 312 V HA 0.590 4.710 4.120 0.001 0.000 0.315 312 V C 0.365 176.225 176.094 -0.390 0.000 1.087 312 V CA -0.718 61.344 62.300 -0.397 0.000 0.982 312 V CB 1.790 33.288 31.823 -0.542 0.000 1.039 312 V HN 1.224 nan 8.190 nan 0.000 0.437 313 C N 1.970 121.104 119.300 -0.276 0.000 2.365 313 C HA 1.019 5.479 4.460 0.001 0.000 0.349 313 C C 0.043 174.975 174.990 -0.097 0.000 1.191 313 C CA -0.526 58.338 59.018 -0.257 0.000 2.114 313 C CB 0.372 27.935 27.740 -0.295 0.000 2.367 313 C HN 1.318 nan 8.230 nan 0.000 0.530 314 A N 2.584 125.368 122.820 -0.061 0.000 2.547 314 A HA 0.759 5.079 4.320 0.001 0.000 0.297 314 A C -0.663 176.889 177.584 -0.054 0.000 1.056 314 A CA -0.719 51.334 52.037 0.027 0.000 0.688 314 A CB 0.950 20.043 19.000 0.155 0.000 1.282 314 A HN 0.927 nan 8.150 nan 0.000 0.400 315 R N 1.179 121.579 120.500 -0.167 0.000 2.389 315 R HA 0.398 4.738 4.340 0.001 0.000 0.295 315 R C -1.008 175.032 176.300 -0.435 0.000 1.075 315 R CA 0.000 55.753 56.100 -0.579 0.000 1.005 315 R CB -0.038 29.616 30.300 -1.077 0.000 0.987 315 R HN 0.792 nan 8.270 nan 0.000 0.452 316 Y N -0.699 119.695 120.300 0.156 0.000 3.568 316 Y HA -0.212 4.338 4.550 0.000 0.000 0.220 316 Y C 0.080 176.062 175.900 0.136 0.000 1.319 316 Y CA -0.678 57.521 58.100 0.165 0.000 1.629 316 Y CB -2.638 35.923 38.460 0.169 0.000 1.515 316 Y HN 0.506 nan 8.280 nan 0.000 0.613 317 I N 1.465 122.133 120.570 0.163 0.000 2.993 317 I HA -0.105 4.065 4.170 0.001 0.000 0.301 317 I C 1.675 177.869 176.117 0.127 0.000 1.229 317 I CA 0.715 62.073 61.300 0.097 0.000 1.435 317 I CB -0.157 37.820 38.000 -0.039 0.000 1.328 317 I HN 0.565 nan 8.210 nan 0.000 0.584 318 H N 1.806 120.818 119.070 -0.098 0.000 2.826 318 H HA -0.154 4.403 4.556 0.001 0.000 0.306 318 H C 0.191 175.283 175.328 -0.393 0.000 1.235 318 H CA 0.358 56.203 56.048 -0.338 0.000 1.150 318 H CB -1.012 28.546 29.762 -0.340 0.000 1.409 318 H HN 0.706 nan 8.280 nan 0.000 0.420 319 S N -1.735 113.947 115.700 -0.030 0.000 2.880 319 S HA 0.324 4.795 4.470 0.001 0.000 0.308 319 S C 0.685 175.422 174.600 0.229 0.000 1.195 319 S CA -0.871 57.435 58.200 0.177 0.000 0.866 319 S CB 1.610 64.988 63.200 0.296 0.000 1.254 319 S HN 0.350 nan 8.310 nan 0.000 0.571 320 H N 0.231 119.448 119.070 0.246 0.000 2.525 320 H HA 0.256 4.812 4.556 0.000 0.000 0.275 320 H C -0.070 175.356 175.328 0.163 0.000 0.984 320 H CA 0.445 56.606 56.048 0.189 0.000 1.264 320 H CB 0.330 30.170 29.762 0.130 0.000 1.432 320 H HN 0.382 nan 8.280 nan 0.000 0.549 321 Q N 1.611 121.591 119.800 0.300 0.000 2.849 321 Q HA 0.225 4.565 4.340 0.001 0.000 0.289 321 Q C -0.466 175.737 176.000 0.338 0.000 1.012 321 Q CA -0.182 55.772 55.803 0.252 0.000 0.899 321 Q CB 0.971 29.809 28.738 0.167 0.000 1.235 321 Q HN 0.076 nan 8.270 nan 0.000 0.457 322 T N 1.648 116.401 114.554 0.331 0.000 2.817 322 T HA 0.481 4.831 4.350 0.001 0.000 0.293 322 T C -0.025 174.900 174.700 0.375 0.000 0.964 322 T CA -0.253 62.070 62.100 0.370 0.000 1.085 322 T CB 0.872 69.944 68.868 0.340 0.000 0.921 322 T HN 0.336 nan 8.240 nan 0.000 0.502 323 L N 5.348 126.738 121.223 0.280 0.000 2.333 323 L HA 0.697 5.037 4.340 0.001 0.000 0.280 323 L C -1.319 175.606 176.870 0.093 0.000 1.004 323 L CA -0.828 54.071 54.840 0.099 0.000 0.820 323 L CB 0.650 42.755 42.059 0.077 0.000 1.247 323 L HN 0.823 nan 8.230 nan 0.000 0.416 324 Y N 2.945 123.153 120.300 -0.153 0.000 2.638 324 Y HA 0.859 5.409 4.550 0.001 0.000 0.335 324 Y C -0.975 174.820 175.900 -0.175 0.000 1.155 324 Y CA -1.272 56.726 58.100 -0.170 0.000 1.046 324 Y CB 1.230 39.548 38.460 -0.237 0.000 1.303 324 Y HN 0.532 nan 8.280 nan 0.000 0.460 325 A N 2.599 125.441 122.820 0.038 0.000 2.304 325 A HA 0.514 4.834 4.320 0.001 0.000 0.323 325 A C 0.388 178.026 177.584 0.090 0.000 1.195 325 A CA -0.986 51.046 52.037 -0.008 0.000 0.826 325 A CB 0.810 19.817 19.000 0.013 0.000 1.184 325 A HN 1.026 nan 8.150 nan 0.000 0.496 326 M N 0.632 120.247 119.600 0.025 0.000 2.175 326 M HA -0.124 4.356 4.480 0.001 0.000 0.264 326 M C 1.453 177.870 176.300 0.195 0.000 1.063 326 M CA 1.337 56.701 55.300 0.106 0.000 1.119 326 M CB -0.220 32.389 32.600 0.015 0.000 1.377 326 M HN 0.940 nan 8.290 nan 0.000 0.415 327 D N 1.015 121.487 120.400 0.120 0.000 2.116 327 D HA -0.209 4.432 4.640 0.001 0.000 0.193 327 D C 1.321 177.714 176.300 0.156 0.000 0.998 327 D CA 1.565 55.635 54.000 0.115 0.000 0.836 327 D CB -0.105 40.730 40.800 0.057 0.000 0.951 327 D HN 0.274 nan 8.370 nan 0.000 0.449 328 D N -0.372 120.123 120.400 0.158 0.000 2.133 328 D HA -0.177 4.463 4.640 0.001 0.000 0.195 328 D C 1.871 178.318 176.300 0.245 0.000 0.997 328 D CA 0.485 54.579 54.000 0.157 0.000 0.840 328 D CB -0.730 40.149 40.800 0.131 0.000 0.947 328 D HN 0.308 nan 8.370 nan 0.000 0.452 329 F N 1.261 121.360 119.950 0.248 0.000 2.069 329 F HA -0.192 4.335 4.527 0.001 0.000 0.298 329 F C 2.185 178.133 175.800 0.246 0.000 1.113 329 F CA 1.297 59.514 58.000 0.362 0.000 1.214 329 F CB -0.256 39.022 39.000 0.464 0.000 0.978 329 F HN -0.100 nan 8.300 nan 0.000 0.474 330 L N 0.065 121.538 121.223 0.416 0.000 2.012 330 L HA -0.229 4.111 4.340 0.001 0.000 0.210 330 L C 2.596 179.524 176.870 0.096 0.000 1.073 330 L CA 1.452 56.442 54.840 0.250 0.000 0.748 330 L CB -0.898 41.298 42.059 0.230 0.000 0.891 330 L HN 0.174 nan 8.230 nan 0.000 0.431 331 E N 0.308 120.562 120.200 0.091 0.000 2.058 331 E HA -0.239 4.111 4.350 0.001 0.000 0.194 331 E C 2.283 178.918 176.600 0.057 0.000 0.997 331 E CA 1.579 58.009 56.400 0.050 0.000 0.801 331 E CB -0.250 29.466 29.700 0.027 0.000 0.746 331 E HN 0.500 nan 8.360 nan 0.000 0.450 332 A N 1.128 123.978 122.820 0.049 0.000 1.930 332 A HA -0.228 4.093 4.320 0.001 0.000 0.217 332 A C 2.180 179.756 177.584 -0.014 0.000 1.175 332 A CA 1.831 53.917 52.037 0.083 0.000 0.627 332 A CB -0.420 18.652 19.000 0.120 0.000 0.815 332 A HN 0.159 nan 8.150 nan 0.000 0.443 333 Q N 0.129 119.818 119.800 -0.185 0.000 2.046 333 Q HA -0.012 4.329 4.340 0.001 0.000 0.200 333 Q C 2.050 178.014 176.000 -0.060 0.000 0.975 333 Q CA 2.326 57.997 55.803 -0.220 0.000 0.836 333 Q CB -0.715 27.837 28.738 -0.311 0.000 0.896 333 Q HN 0.510 nan 8.270 nan 0.000 0.428 334 A N -0.252 122.572 122.820 0.007 0.000 1.940 334 A HA -0.177 4.143 4.320 0.001 0.000 0.219 334 A C 2.147 179.794 177.584 0.105 0.000 1.176 334 A CA 1.464 53.531 52.037 0.049 0.000 0.631 334 A CB -1.102 17.934 19.000 0.060 0.000 0.814 334 A HN 0.609 nan 8.150 nan 0.000 0.446 335 F N -0.234 119.673 119.950 -0.071 0.000 2.113 335 F HA -0.121 4.406 4.527 0.000 0.000 0.297 335 F C 2.124 177.866 175.800 -0.098 0.000 1.103 335 F CA 1.228 59.177 58.000 -0.085 0.000 1.248 335 F CB -0.048 38.904 39.000 -0.080 0.000 0.999 335 F HN 0.180 nan 8.300 nan 0.000 0.475 336 L N 0.226 121.379 121.223 -0.116 0.000 2.042 336 L HA -0.301 4.039 4.340 0.001 0.000 0.210 336 L C 2.403 179.174 176.870 -0.166 0.000 1.076 336 L CA 1.668 56.376 54.840 -0.221 0.000 0.749 336 L CB -0.521 41.429 42.059 -0.181 0.000 0.893 336 L HN 0.318 nan 8.230 nan 0.000 0.432 337 Q N -0.874 118.868 119.800 -0.096 0.000 2.020 337 Q HA -0.228 4.112 4.340 0.001 0.000 0.202 337 Q C 2.300 178.265 176.000 -0.059 0.000 0.982 337 Q CA 1.841 57.605 55.803 -0.065 0.000 0.838 337 Q CB -0.265 28.452 28.738 -0.035 0.000 0.899 337 Q HN 0.632 nan 8.270 nan 0.000 0.423 338 A N 0.834 123.624 122.820 -0.050 0.000 1.883 338 A HA -0.209 4.111 4.320 0.001 0.000 0.217 338 A C 2.094 179.621 177.584 -0.094 0.000 1.186 338 A CA 1.349 53.358 52.037 -0.046 0.000 0.624 338 A CB -0.875 18.123 19.000 -0.003 0.000 0.822 338 A HN 0.301 nan 8.150 nan 0.000 0.444 339 L N -0.164 120.936 121.223 -0.205 0.000 1.970 339 L HA -0.219 4.122 4.340 0.001 0.000 0.212 339 L C 2.735 179.619 176.870 0.025 0.000 1.071 339 L CA 1.916 56.642 54.840 -0.190 0.000 0.751 339 L CB -0.789 41.045 42.059 -0.376 0.000 0.889 339 L HN 0.473 nan 8.230 nan 0.000 0.432 340 V N -2.789 117.103 119.914 -0.036 0.000 2.626 340 V HA -0.216 3.905 4.120 0.001 0.000 0.252 340 V C 2.217 178.320 176.094 0.015 0.000 1.067 340 V CA 1.528 63.825 62.300 -0.006 0.000 1.081 340 V CB -0.720 31.079 31.823 -0.039 0.000 0.686 340 V HN 0.405 nan 8.190 nan 0.000 0.468 341 K N 0.458 120.865 120.400 0.011 0.000 2.217 341 K HA -0.031 4.290 4.320 0.001 0.000 0.202 341 K C 2.195 178.824 176.600 0.049 0.000 1.051 341 K CA 1.374 57.673 56.287 0.019 0.000 0.952 341 K CB -0.125 32.379 32.500 0.006 0.000 0.736 341 K HN 0.471 nan 8.250 nan 0.000 0.453 342 K N 0.693 121.152 120.400 0.099 0.000 2.393 342 K HA 0.129 4.449 4.320 0.001 0.000 0.193 342 K C -0.186 176.535 176.600 0.201 0.000 1.026 342 K CA -0.076 56.313 56.287 0.170 0.000 1.064 342 K CB 0.375 33.001 32.500 0.210 0.000 0.833 342 K HN -0.010 nan 8.250 nan 0.000 0.521 343 L N 3.231 124.535 121.223 0.135 0.000 2.342 343 L HA 0.108 4.449 4.340 0.001 0.000 0.285 343 L C -0.635 176.214 176.870 -0.035 0.000 1.095 343 L CA -0.375 54.454 54.840 -0.019 0.000 0.843 343 L CB 0.278 42.316 42.059 -0.035 0.000 1.201 343 L HN 0.257 nan 8.230 nan 0.000 0.445 344 D N 0.851 121.213 120.400 -0.063 0.000 2.732 344 D HA 0.256 4.897 4.640 0.001 0.000 0.292 344 D C 0.766 177.026 176.300 -0.066 0.000 1.135 344 D CA -0.933 53.041 54.000 -0.043 0.000 1.071 344 D CB 0.646 41.435 40.800 -0.018 0.000 1.457 344 D HN -0.022 nan 8.370 nan 0.000 0.547 345 R N 0.284 120.757 120.500 -0.044 0.000 2.119 345 R HA -0.152 4.188 4.340 0.001 0.000 0.246 345 R C 1.626 177.888 176.300 -0.062 0.000 1.146 345 R CA 2.316 58.388 56.100 -0.046 0.000 0.962 345 R CB -1.098 29.185 30.300 -0.028 0.000 0.863 345 R HN 0.410 nan 8.270 nan 0.000 0.442 346 S N -0.728 114.938 115.700 -0.056 0.000 2.348 346 S HA -0.159 4.312 4.470 0.001 0.000 0.221 346 S C 1.878 176.421 174.600 -0.095 0.000 1.033 346 S CA 1.945 60.109 58.200 -0.061 0.000 1.010 346 S CB -0.595 62.581 63.200 -0.039 0.000 0.891 346 S HN 0.788 nan 8.310 nan 0.000 0.442 347 T N 0.909 115.390 114.554 -0.122 0.000 2.857 347 T HA -0.046 4.305 4.350 0.001 0.000 0.266 347 T C 1.971 176.479 174.700 -0.319 0.000 1.048 347 T CA 1.258 63.228 62.100 -0.217 0.000 1.139 347 T CB -0.902 67.806 68.868 -0.267 0.000 0.874 347 T HN 0.345 nan 8.240 nan 0.000 0.455 348 V N 0.645 120.401 119.914 -0.262 0.000 2.453 348 V HA -0.061 4.059 4.120 0.001 0.000 0.247 348 V C 2.030 178.023 176.094 -0.168 0.000 1.048 348 V CA 1.966 64.129 62.300 -0.229 0.000 1.049 348 V CB -0.928 30.798 31.823 -0.162 0.000 0.672 348 V HN 0.173 nan 8.190 nan 0.000 0.457 349 D N 0.357 120.678 120.400 -0.131 0.000 2.144 349 D HA -0.076 4.565 4.640 0.001 0.000 0.200 349 D C 2.110 178.342 176.300 -0.114 0.000 0.978 349 D CA 1.511 55.447 54.000 -0.106 0.000 0.833 349 D CB -0.256 40.501 40.800 -0.072 0.000 0.961 349 D HN 0.463 nan 8.370 nan 0.000 0.470 350 L N 0.363 121.512 121.223 -0.124 0.000 2.056 350 L HA -0.118 4.222 4.340 0.001 0.000 0.207 350 L C 2.185 178.997 176.870 -0.098 0.000 1.078 350 L CA 0.910 55.686 54.840 -0.107 0.000 0.749 350 L CB -0.173 41.830 42.059 -0.095 0.000 0.901 350 L HN 0.037 nan 8.230 nan 0.000 0.433 351 I N 0.007 120.487 120.570 -0.151 0.000 2.208 351 I HA -0.325 3.845 4.170 0.001 0.000 0.245 351 I C 1.546 177.543 176.117 -0.200 0.000 1.097 351 I CA 1.495 62.712 61.300 -0.138 0.000 1.363 351 I CB -0.112 37.776 38.000 -0.187 0.000 1.051 351 I HN 0.165 nan 8.210 nan 0.000 0.413 352 K N -0.283 119.941 120.400 -0.294 0.000 2.570 352 K HA 0.065 4.385 4.320 0.001 0.000 0.210 352 K C -0.156 175.915 176.600 -0.883 0.000 1.048 352 K CA -0.197 55.716 56.287 -0.623 0.000 1.167 352 K CB -0.175 32.137 32.500 -0.313 0.000 0.892 352 K HN 0.168 nan 8.250 nan 0.000 0.480 353 H N 0.570 119.263 119.070 -0.628 0.000 2.944 353 H HA 0.078 4.634 4.556 0.001 0.000 0.278 353 H C -0.941 174.190 175.328 -0.329 0.000 1.083 353 H CA 0.214 56.033 56.048 -0.380 0.000 1.479 353 H CB -0.022 29.639 29.762 -0.169 0.000 1.486 353 H HN -0.037 nan 8.280 nan 0.000 0.493 354 Y N 0.000 120.090 120.300 -0.350 0.000 2.660 354 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 354 Y CA 0.000 57.935 58.100 -0.276 0.000 1.940 354 Y CB 0.000 38.391 38.460 -0.115 0.000 1.050 354 Y HN 0.000 nan 8.280 nan 0.000 0.758