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 3h3f_1_B DATA FIRST_RESID 1 DATA SEQUENCE AALKDQLIHN LLKEEHVPQN KITVVGVGAV GMACAISILM KDLADELALV DATA SEQUENCE DVMEDKLKGE MMDLQHGSLF LRTPKIVSGK DYSVTANSKL VIITAGARQQ DATA SEQUENCE EGESRLNLVQ RNVNIFKFII PNVVKYSPHC KLLVVSNPVD ILTYVAWKIS DATA SEQUENCE GFPKNRVIGS GCNLDSARFR YLMGERLGVH ALSCHGWILG EHGDSSVPVW DATA SEQUENCE SGMNVAGVSL KTLHPELGTD ADKEQWKQVH KQVVDSAYEV IKLKGYTTWA DATA SEQUENCE IGLSVADLAE SIMKNLRRVH PISTMLKGLY GIKEDVFLSV PCVLGQNGIS DATA SEQUENCE DVVKVTLTSE EEAHLKKSAD TLWGIQKELQ F 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.586 177.584 0.003 0.000 1.274 1 A CA 0.000 52.039 52.037 0.004 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2 A N 0.201 123.022 122.820 0.001 0.000 2.448 2 A HA 0.463 4.796 4.320 0.023 0.000 0.239 2 A C 1.336 178.922 177.584 0.002 0.000 1.080 2 A CA 0.439 52.476 52.037 0.001 0.000 0.779 2 A CB -0.037 18.962 19.000 -0.002 0.000 1.026 2 A HN 1.497 nan 8.150 nan 0.000 0.499 3 L N 1.238 122.462 121.223 0.002 0.000 2.051 3 L HA -0.217 4.136 4.340 0.023 0.000 0.214 3 L C 2.276 179.148 176.870 0.003 0.000 1.076 3 L CA 2.839 57.680 54.840 0.003 0.000 0.758 3 L CB -0.514 41.546 42.059 0.001 0.000 0.890 3 L HN 0.890 nan 8.230 nan 0.000 0.433 4 K N -1.087 119.313 120.400 0.001 0.000 2.147 4 K HA -0.205 4.128 4.320 0.023 0.000 0.205 4 K C 1.573 178.175 176.600 0.003 0.000 1.049 4 K CA 1.788 58.076 56.287 0.001 0.000 0.936 4 K CB -0.153 32.345 32.500 -0.003 0.000 0.722 4 K HN 0.430 nan 8.250 nan 0.000 0.446 5 D N 0.456 120.858 120.400 0.002 0.000 2.213 5 D HA -0.080 4.574 4.640 0.023 0.000 0.205 5 D C 1.655 177.967 176.300 0.019 0.000 0.961 5 D CA 0.808 54.810 54.000 0.003 0.000 0.853 5 D CB 0.080 40.879 40.800 -0.002 0.000 0.967 5 D HN 0.281 nan 8.370 nan 0.000 0.496 6 Q N -0.390 119.420 119.800 0.018 0.000 2.437 6 Q HA -0.059 4.294 4.340 0.023 0.000 0.210 6 Q C 1.723 177.741 176.000 0.028 0.000 0.972 6 Q CA 0.542 56.359 55.803 0.024 0.000 0.903 6 Q CB 0.254 29.001 28.738 0.015 0.000 0.967 6 Q HN 0.227 nan 8.270 nan 0.000 0.486 7 L N -1.445 119.793 121.223 0.026 0.000 2.515 7 L HA 0.278 4.631 4.340 0.023 0.000 0.202 7 L C -0.215 176.676 176.870 0.034 0.000 1.056 7 L CA 0.642 55.496 54.840 0.024 0.000 0.847 7 L CB 0.675 42.742 42.059 0.013 0.000 1.131 7 L HN -0.111 nan 8.230 nan 0.000 0.484 8 I N 1.358 121.947 120.570 0.032 0.000 2.328 8 I HA 0.247 4.431 4.170 0.023 0.000 0.287 8 I C -0.471 175.679 176.117 0.055 0.000 1.012 8 I CA -0.347 60.976 61.300 0.038 0.000 1.195 8 I CB 0.837 38.845 38.000 0.013 0.000 1.350 8 I HN 0.147 nan 8.210 nan 0.000 0.464 9 H N 7.429 126.495 119.070 -0.005 0.000 2.864 9 H HA 0.204 4.774 4.556 0.022 0.000 0.281 9 H C -0.306 175.018 175.328 -0.007 0.000 1.093 9 H CA 0.071 56.115 56.048 -0.005 0.000 1.453 9 H CB 0.691 30.450 29.762 -0.005 0.000 1.462 9 H HN 0.667 nan 8.280 nan 0.000 0.480 10 N N 4.090 122.618 118.700 -0.288 0.000 2.424 10 N HA 0.084 4.837 4.740 0.023 0.000 0.257 10 N C 0.118 175.519 175.510 -0.181 0.000 1.250 10 N CA -0.233 52.711 53.050 -0.176 0.000 0.946 10 N CB 0.856 39.250 38.487 -0.155 0.000 1.175 10 N HN 0.708 nan 8.380 nan 0.000 0.477 11 L N 0.738 121.921 121.223 -0.067 0.000 4.114 11 L HA 0.317 4.670 4.340 0.023 0.000 0.398 11 L C -1.087 175.773 176.870 -0.016 0.000 1.159 11 L CA -0.140 54.693 54.840 -0.012 0.000 1.399 11 L CB 0.568 42.657 42.059 0.050 0.000 1.605 11 L HN 0.377 nan 8.230 nan 0.000 0.629 12 L N 1.872 123.075 121.223 -0.033 0.000 2.493 12 L HA 0.462 4.815 4.340 0.023 0.000 0.265 12 L C -0.911 175.931 176.870 -0.047 0.000 0.954 12 L CA -0.400 54.421 54.840 -0.032 0.000 0.844 12 L CB 1.400 43.441 42.059 -0.029 0.000 1.302 12 L HN -0.041 nan 8.230 nan 0.000 0.405 13 K N 3.375 123.750 120.400 -0.042 0.000 2.297 13 K HA 0.297 4.631 4.320 0.023 0.000 0.286 13 K C -0.704 175.854 176.600 -0.069 0.000 1.053 13 K CA -0.289 55.970 56.287 -0.046 0.000 0.940 13 K CB 1.163 33.645 32.500 -0.030 0.000 1.019 13 K HN 0.503 nan 8.250 nan 0.000 0.475 14 E N 3.790 123.935 120.200 -0.092 0.000 2.052 14 E HA 0.031 4.395 4.350 0.023 0.000 0.283 14 E C -0.188 176.268 176.600 -0.240 0.000 1.071 14 E CA -0.155 56.131 56.400 -0.190 0.000 0.851 14 E CB 1.089 30.669 29.700 -0.201 0.000 1.066 14 E HN 0.628 nan 8.360 nan 0.000 0.396 15 E N 3.039 123.084 120.200 -0.258 0.000 2.355 15 E HA 0.420 4.783 4.350 0.023 0.000 0.261 15 E C -0.552 175.867 176.600 -0.301 0.000 0.943 15 E CA -0.808 55.514 56.400 -0.131 0.000 0.806 15 E CB 1.055 30.776 29.700 0.034 0.000 1.286 15 E HN 0.389 nan 8.360 nan 0.000 0.424 16 H N -0.906 118.168 119.070 0.007 0.000 2.782 16 H HA 0.645 5.214 4.556 0.022 0.000 0.347 16 H C -1.090 174.246 175.328 0.012 0.000 1.038 16 H CA -1.155 54.898 56.048 0.008 0.000 1.255 16 H CB 2.263 32.028 29.762 0.005 0.000 1.623 16 H HN 0.321 nan 8.280 nan 0.000 0.525 17 V N 4.174 124.161 119.914 0.122 0.000 2.577 17 V HA 0.367 4.500 4.120 0.023 0.000 0.303 17 V C -2.523 173.613 176.094 0.070 0.000 1.042 17 V CA -1.934 60.418 62.300 0.087 0.000 0.872 17 V CB 2.140 34.001 31.823 0.063 0.000 0.998 17 V HN 0.598 nan 8.190 nan 0.000 0.423 18 P HA 0.453 nan 4.420 nan 0.000 0.285 18 P C -0.468 176.858 177.300 0.044 0.000 1.259 18 P CA -0.267 62.864 63.100 0.051 0.000 0.794 18 P CB 1.742 33.468 31.700 0.043 0.000 0.940 19 Q N 1.590 121.412 119.800 0.037 0.000 2.349 19 Q HA 0.123 4.477 4.340 0.023 0.000 0.209 19 Q C -0.218 175.800 176.000 0.030 0.000 0.920 19 Q CA 1.121 56.943 55.803 0.031 0.000 0.901 19 Q CB 0.073 28.826 28.738 0.026 0.000 1.021 19 Q HN 0.468 nan 8.270 nan 0.000 0.519 20 N N 0.201 118.919 118.700 0.030 0.000 2.750 20 N HA 0.178 4.932 4.740 0.023 0.000 0.253 20 N C -1.617 173.911 175.510 0.031 0.000 1.408 20 N CA -0.263 52.805 53.050 0.030 0.000 0.780 20 N CB 1.152 39.655 38.487 0.027 0.000 1.191 20 N HN -0.109 nan 8.380 nan 0.000 0.511 21 K N 1.884 122.305 120.400 0.034 0.000 2.185 21 K HA 0.513 4.846 4.320 0.023 0.000 0.269 21 K C -0.865 175.756 176.600 0.034 0.000 0.987 21 K CA -0.428 55.878 56.287 0.032 0.000 0.865 21 K CB 1.042 33.563 32.500 0.035 0.000 1.090 21 K HN 0.269 nan 8.250 nan 0.000 0.450 22 I N 2.531 123.117 120.570 0.027 0.000 2.493 22 I HA 0.260 4.443 4.170 0.023 0.000 0.298 22 I C -0.345 175.781 176.117 0.016 0.000 0.998 22 I CA -0.852 60.464 61.300 0.027 0.000 1.137 22 I CB 2.315 40.330 38.000 0.025 0.000 1.310 22 I HN 0.546 nan 8.210 nan 0.000 0.445 23 T N 4.754 119.319 114.554 0.018 0.000 2.792 23 T HA 0.430 4.793 4.350 0.023 0.000 0.280 23 T C -0.387 174.312 174.700 -0.002 0.000 0.990 23 T CA -0.442 61.658 62.100 -0.000 0.000 0.960 23 T CB 1.878 70.752 68.868 0.009 0.000 0.939 23 T HN 0.172 nan 8.240 nan 0.000 0.439 24 V N 4.087 123.989 119.914 -0.020 0.000 2.370 24 V HA 0.377 4.511 4.120 0.023 0.000 0.279 24 V C 0.005 176.076 176.094 -0.039 0.000 1.029 24 V CA -0.708 61.581 62.300 -0.020 0.000 0.870 24 V CB 1.538 33.350 31.823 -0.018 0.000 0.984 24 V HN 0.687 nan 8.190 nan 0.000 0.451 25 V N 4.305 124.204 119.914 -0.024 0.000 2.350 25 V HA 0.826 4.960 4.120 0.023 0.000 0.276 25 V C 0.615 176.697 176.094 -0.020 0.000 1.028 25 V CA 0.306 62.589 62.300 -0.029 0.000 0.860 25 V CB 0.791 32.619 31.823 0.010 0.000 0.990 25 V HN 1.272 nan 8.190 nan 0.000 0.453 26 G N 3.787 112.569 108.800 -0.029 0.000 3.436 26 G HA2 0.012 3.985 3.960 0.023 0.000 0.685 26 G HA3 0.012 3.985 3.960 0.023 0.000 0.685 26 G C -0.446 174.430 174.900 -0.040 0.000 1.039 26 G CA -0.303 44.782 45.100 -0.024 0.000 0.879 26 G HN 1.784 nan 8.290 nan 0.000 0.478 27 V N 1.732 121.615 119.914 -0.052 0.000 2.843 27 V HA 0.770 4.903 4.120 0.023 0.000 0.366 27 V C 1.182 177.231 176.094 -0.076 0.000 1.283 27 V CA 0.841 63.105 62.300 -0.060 0.000 1.303 27 V CB 0.129 31.916 31.823 -0.060 0.000 1.418 27 V HN 1.666 nan 8.190 nan 0.000 0.598 28 G N 0.437 109.186 108.800 -0.085 0.000 2.504 28 G HA2 0.489 4.463 3.960 0.023 0.000 0.257 28 G HA3 0.489 4.463 3.960 0.023 0.000 0.257 28 G C 1.136 175.935 174.900 -0.168 0.000 1.451 28 G CA 0.036 45.059 45.100 -0.127 0.000 1.059 28 G HN 0.721 nan 8.290 nan 0.000 0.550 29 A N -1.459 121.207 122.820 -0.258 0.000 1.865 29 A HA -0.021 4.312 4.320 0.023 0.000 0.217 29 A C 2.581 180.029 177.584 -0.228 0.000 1.191 29 A CA 2.336 54.178 52.037 -0.324 0.000 0.623 29 A CB -0.949 17.693 19.000 -0.598 0.000 0.826 29 A HN 0.510 nan 8.150 nan 0.000 0.444 30 V N -0.000 119.820 119.914 -0.157 0.000 2.295 30 V HA -0.188 3.945 4.120 0.023 0.000 0.246 30 V C 2.836 178.888 176.094 -0.070 0.000 1.049 30 V CA 2.044 64.288 62.300 -0.094 0.000 1.024 30 V CB -1.591 30.205 31.823 -0.046 0.000 0.648 30 V HN 0.628 nan 8.190 nan 0.000 0.447 31 G N -0.669 108.092 108.800 -0.064 0.000 2.422 31 G HA2 -0.241 3.732 3.960 0.023 0.000 0.218 31 G HA3 -0.241 3.732 3.960 0.023 0.000 0.218 31 G C 1.519 176.394 174.900 -0.041 0.000 1.146 31 G CA 0.995 46.069 45.100 -0.043 0.000 0.769 31 G HN 0.312 nan 8.290 nan 0.000 0.547 32 M N 1.116 120.678 119.600 -0.062 0.000 2.200 32 M HA 0.172 4.666 4.480 0.023 0.000 0.265 32 M C 2.953 179.245 176.300 -0.014 0.000 1.066 32 M CA 0.899 56.174 55.300 -0.042 0.000 1.127 32 M CB -1.214 31.352 32.600 -0.057 0.000 1.379 32 M HN 0.305 nan 8.290 nan 0.000 0.420 33 A N -0.797 121.988 122.820 -0.059 0.000 1.933 33 A HA -0.163 4.171 4.320 0.023 0.000 0.218 33 A C 2.535 180.160 177.584 0.070 0.000 1.175 33 A CA 1.646 53.690 52.037 0.012 0.000 0.628 33 A CB -1.177 17.756 19.000 -0.112 0.000 0.814 33 A HN 0.545 nan 8.150 nan 0.000 0.444 34 C N -1.201 118.115 119.300 0.026 0.000 2.446 34 C HA 0.097 4.571 4.460 0.023 0.000 0.277 34 C C 3.320 178.334 174.990 0.040 0.000 1.275 34 C CA 0.676 59.715 59.018 0.034 0.000 1.727 34 C CB -1.259 26.489 27.740 0.014 0.000 2.010 34 C HN 0.710 nan 8.230 nan 0.000 0.486 35 A N 0.269 123.106 122.820 0.029 0.000 1.865 35 A HA -0.221 4.112 4.320 0.023 0.000 0.217 35 A C 2.001 179.615 177.584 0.050 0.000 1.191 35 A CA 2.070 54.125 52.037 0.029 0.000 0.623 35 A CB -0.716 18.292 19.000 0.014 0.000 0.826 35 A HN 0.492 nan 8.150 nan 0.000 0.444 36 I N 0.210 120.824 120.570 0.074 0.000 2.286 36 I HA -0.194 3.989 4.170 0.023 0.000 0.248 36 I C 2.447 178.617 176.117 0.089 0.000 1.115 36 I CA 2.103 63.460 61.300 0.094 0.000 1.392 36 I CB -0.117 37.968 38.000 0.141 0.000 1.065 36 I HN 0.272 nan 8.210 nan 0.000 0.418 37 S N 0.279 116.037 115.700 0.097 0.000 2.387 37 S HA -0.065 4.418 4.470 0.023 0.000 0.226 37 S C 2.037 176.673 174.600 0.060 0.000 1.026 37 S CA 1.433 59.682 58.200 0.081 0.000 0.972 37 S CB -0.496 62.759 63.200 0.091 0.000 0.814 37 S HN 0.438 nan 8.310 nan 0.000 0.477 38 I N 1.541 122.143 120.570 0.053 0.000 2.226 38 I HA -0.163 4.021 4.170 0.023 0.000 0.245 38 I C 2.075 178.217 176.117 0.043 0.000 1.100 38 I CA 1.078 62.404 61.300 0.043 0.000 1.374 38 I CB -0.325 37.696 38.000 0.035 0.000 1.057 38 I HN 0.222 nan 8.210 nan 0.000 0.413 39 L N -0.448 120.803 121.223 0.047 0.000 2.046 39 L HA -0.212 4.141 4.340 0.023 0.000 0.208 39 L C 2.497 179.398 176.870 0.051 0.000 1.077 39 L CA 1.323 56.191 54.840 0.047 0.000 0.747 39 L CB -0.440 41.649 42.059 0.051 0.000 0.896 39 L HN 0.277 nan 8.230 nan 0.000 0.432 40 M N -0.693 118.939 119.600 0.054 0.000 2.557 40 M HA -0.115 4.379 4.480 0.023 0.000 0.259 40 M C 1.394 177.721 176.300 0.044 0.000 1.086 40 M CA 1.313 56.643 55.300 0.050 0.000 1.096 40 M CB -0.140 32.488 32.600 0.046 0.000 1.424 40 M HN 0.179 nan 8.290 nan 0.000 0.488 41 K N -0.208 120.218 120.400 0.043 0.000 2.358 41 K HA 0.060 4.394 4.320 0.023 0.000 0.200 41 K C -0.437 176.186 176.600 0.038 0.000 1.030 41 K CA -0.065 56.246 56.287 0.040 0.000 1.097 41 K CB 0.560 33.085 32.500 0.042 0.000 0.862 41 K HN 0.079 nan 8.250 nan 0.000 0.534 42 D N 0.757 121.180 120.400 0.038 0.000 2.870 42 D HA -0.184 4.469 4.640 0.023 0.000 0.228 42 D C 0.570 176.890 176.300 0.032 0.000 1.147 42 D CA 0.633 54.654 54.000 0.035 0.000 0.757 42 D CB -1.459 39.361 40.800 0.033 0.000 1.091 42 D HN 0.279 nan 8.370 nan 0.000 0.429 43 L N -1.479 119.764 121.223 0.033 0.000 2.478 43 L HA 0.180 4.534 4.340 0.023 0.000 0.223 43 L C 1.344 178.232 176.870 0.030 0.000 1.140 43 L CA 1.053 55.912 54.840 0.032 0.000 0.842 43 L CB -0.086 41.992 42.059 0.033 0.000 0.953 43 L HN 0.213 nan 8.230 nan 0.000 0.452 44 A N -0.077 122.760 122.820 0.028 0.000 2.423 44 A HA 0.473 4.806 4.320 0.023 0.000 0.304 44 A C -0.343 177.256 177.584 0.025 0.000 1.104 44 A CA -0.377 51.676 52.037 0.026 0.000 0.757 44 A CB 1.169 20.183 19.000 0.025 0.000 1.313 44 A HN 0.170 nan 8.150 nan 0.000 0.423 45 D N -0.473 119.941 120.400 0.024 0.000 2.433 45 D HA 0.129 4.782 4.640 0.023 0.000 0.211 45 D C 0.188 176.502 176.300 0.022 0.000 1.114 45 D CA 0.322 54.336 54.000 0.023 0.000 0.837 45 D CB 0.475 41.289 40.800 0.023 0.000 0.984 45 D HN 0.558 nan 8.370 nan 0.000 0.505 46 E N -0.063 120.149 120.200 0.021 0.000 2.291 46 E HA 0.421 4.785 4.350 0.023 0.000 0.276 46 E C -1.993 174.613 176.600 0.010 0.000 0.896 46 E CA -0.959 55.450 56.400 0.015 0.000 0.774 46 E CB 1.800 31.509 29.700 0.016 0.000 1.227 46 E HN 0.035 nan 8.360 nan 0.000 0.413 47 L N 3.916 125.140 121.223 0.002 0.000 2.298 47 L HA 0.768 5.121 4.340 0.023 0.000 0.284 47 L C -1.137 175.721 176.870 -0.021 0.000 1.013 47 L CA -0.219 54.619 54.840 -0.004 0.000 0.824 47 L CB 1.234 43.293 42.059 -0.000 0.000 1.221 47 L HN 0.609 nan 8.230 nan 0.000 0.418 48 A N 5.929 128.732 122.820 -0.029 0.000 2.320 48 A HA 0.880 5.213 4.320 0.023 0.000 0.334 48 A C -1.248 176.294 177.584 -0.071 0.000 1.147 48 A CA -0.590 51.413 52.037 -0.057 0.000 0.820 48 A CB 0.900 19.859 19.000 -0.068 0.000 1.218 48 A HN 0.709 nan 8.150 nan 0.000 0.482 49 L N 2.103 123.267 121.223 -0.098 0.000 2.409 49 L HA 0.674 5.027 4.340 0.023 0.000 0.272 49 L C -0.451 176.322 176.870 -0.162 0.000 0.980 49 L CA -0.950 53.826 54.840 -0.107 0.000 0.826 49 L CB 1.763 43.771 42.059 -0.084 0.000 1.268 49 L HN 0.646 nan 8.230 nan 0.000 0.407 50 V N -0.961 118.836 119.914 -0.196 0.000 2.864 50 V HA 0.812 4.946 4.120 0.023 0.000 0.314 50 V C -1.423 174.574 176.094 -0.161 0.000 1.073 50 V CA -0.147 61.998 62.300 -0.258 0.000 0.956 50 V CB 2.323 33.825 31.823 -0.535 0.000 1.023 50 V HN 0.872 nan 8.190 nan 0.000 0.435 51 D N 1.412 121.733 120.400 -0.131 0.000 2.663 51 D HA 0.253 4.907 4.640 0.023 0.000 0.233 51 D C 0.501 176.769 176.300 -0.053 0.000 1.240 51 D CA 0.200 54.159 54.000 -0.067 0.000 0.774 51 D CB 2.577 43.341 40.800 -0.059 0.000 1.443 51 D HN 0.811 nan 8.370 nan 0.000 0.441 52 V N 0.021 119.925 119.914 -0.016 0.000 2.970 52 V HA 0.134 4.267 4.120 0.023 0.000 0.260 52 V C 1.338 177.418 176.094 -0.023 0.000 1.100 52 V CA 0.754 63.047 62.300 -0.013 0.000 1.122 52 V CB -0.681 31.146 31.823 0.006 0.000 0.721 52 V HN 0.434 nan 8.190 nan 0.000 0.483 53 M N 1.152 120.736 119.600 -0.026 0.000 2.319 53 M HA 0.250 4.744 4.480 0.023 0.000 0.343 53 M C 1.018 177.295 176.300 -0.037 0.000 1.364 53 M CA 0.142 55.425 55.300 -0.029 0.000 1.292 53 M CB 0.729 33.312 32.600 -0.028 0.000 1.432 53 M HN 0.257 nan 8.290 nan 0.000 0.448 54 E N 1.118 121.296 120.200 -0.037 0.000 2.153 54 E HA -0.198 4.166 4.350 0.023 0.000 0.194 54 E C 0.849 177.425 176.600 -0.041 0.000 0.988 54 E CA 1.209 57.583 56.400 -0.042 0.000 0.811 54 E CB 0.320 29.997 29.700 -0.038 0.000 0.746 54 E HN 0.660 nan 8.360 nan 0.000 0.466 55 D N -0.065 120.315 120.400 -0.034 0.000 2.144 55 D HA -0.098 4.556 4.640 0.023 0.000 0.207 55 D C 1.737 178.018 176.300 -0.033 0.000 0.970 55 D CA 0.817 54.798 54.000 -0.030 0.000 0.853 55 D CB -0.126 40.660 40.800 -0.023 0.000 1.007 55 D HN -0.016 nan 8.370 nan 0.000 0.469 56 K N 0.571 120.950 120.400 -0.034 0.000 2.034 56 K HA -0.205 4.129 4.320 0.023 0.000 0.214 56 K C 2.078 178.650 176.600 -0.046 0.000 1.051 56 K CA 1.148 57.412 56.287 -0.038 0.000 0.931 56 K CB -0.355 32.121 32.500 -0.041 0.000 0.715 56 K HN 0.019 nan 8.250 nan 0.000 0.446 57 L N 1.774 122.967 121.223 -0.051 0.000 2.013 57 L HA -0.210 4.143 4.340 0.023 0.000 0.212 57 L C 2.251 179.084 176.870 -0.063 0.000 1.073 57 L CA 2.091 56.894 54.840 -0.061 0.000 0.753 57 L CB -0.628 41.389 42.059 -0.069 0.000 0.890 57 L HN 0.258 nan 8.230 nan 0.000 0.432 58 K N -1.297 119.068 120.400 -0.058 0.000 2.228 58 K HA -0.029 4.304 4.320 0.023 0.000 0.202 58 K C 1.917 178.481 176.600 -0.061 0.000 1.051 58 K CA 0.880 57.131 56.287 -0.059 0.000 0.960 58 K CB -0.316 32.154 32.500 -0.049 0.000 0.743 58 K HN 0.505 nan 8.250 nan 0.000 0.458 59 G N 1.073 109.843 108.800 -0.050 0.000 2.394 59 G HA2 -0.191 3.783 3.960 0.023 0.000 0.215 59 G HA3 -0.191 3.783 3.960 0.023 0.000 0.215 59 G C 1.224 176.090 174.900 -0.058 0.000 1.165 59 G CA 0.300 45.373 45.100 -0.046 0.000 0.784 59 G HN 0.248 nan 8.290 nan 0.000 0.535 60 E N 0.120 120.288 120.200 -0.054 0.000 2.106 60 E HA -0.110 4.253 4.350 0.023 0.000 0.192 60 E C 2.322 178.882 176.600 -0.066 0.000 0.984 60 E CA 0.639 57.008 56.400 -0.051 0.000 0.806 60 E CB -0.421 29.251 29.700 -0.047 0.000 0.750 60 E HN 0.518 nan 8.360 nan 0.000 0.458 61 M N 0.092 119.645 119.600 -0.078 0.000 2.065 61 M HA -0.195 4.299 4.480 0.023 0.000 0.259 61 M C 2.268 178.487 176.300 -0.134 0.000 1.069 61 M CA 1.533 56.780 55.300 -0.088 0.000 1.110 61 M CB -0.112 32.438 32.600 -0.082 0.000 1.328 61 M HN 0.046 nan 8.290 nan 0.000 0.405 62 M N -0.046 119.441 119.600 -0.188 0.000 2.108 62 M HA -0.254 4.239 4.480 0.023 0.000 0.261 62 M C 1.763 177.755 176.300 -0.514 0.000 1.066 62 M CA 1.864 56.928 55.300 -0.393 0.000 1.107 62 M CB -0.886 31.510 32.600 -0.341 0.000 1.356 62 M HN 0.316 nan 8.290 nan 0.000 0.406 63 D N 0.754 121.012 120.400 -0.237 0.000 2.092 63 D HA -0.125 4.529 4.640 0.023 0.000 0.193 63 D C 1.996 178.262 176.300 -0.056 0.000 0.994 63 D CA 1.382 55.320 54.000 -0.102 0.000 0.828 63 D CB -0.161 40.628 40.800 -0.018 0.000 0.963 63 D HN 0.273 nan 8.370 nan 0.000 0.450 64 L N 0.125 121.317 121.223 -0.051 0.000 1.989 64 L HA -0.207 4.146 4.340 0.023 0.000 0.211 64 L C 2.741 179.611 176.870 -0.000 0.000 1.071 64 L CA 1.226 56.064 54.840 -0.002 0.000 0.749 64 L CB -0.545 41.510 42.059 -0.007 0.000 0.890 64 L HN 0.091 nan 8.230 nan 0.000 0.431 65 Q N -0.615 119.146 119.800 -0.065 0.000 2.112 65 Q HA -0.262 4.092 4.340 0.023 0.000 0.206 65 Q C 2.014 178.054 176.000 0.068 0.000 0.987 65 Q CA 1.893 57.676 55.803 -0.033 0.000 0.858 65 Q CB -0.262 28.425 28.738 -0.085 0.000 0.905 65 Q HN 0.641 nan 8.270 nan 0.000 0.420 66 H N -1.860 117.232 119.070 0.037 0.000 2.543 66 H HA -0.026 4.543 4.556 0.021 0.000 0.286 66 H C 1.492 176.871 175.328 0.086 0.000 1.037 66 H CA 0.197 56.272 56.048 0.046 0.000 1.250 66 H CB 0.132 29.926 29.762 0.052 0.000 1.373 66 H HN 0.283 nan 8.280 nan 0.000 0.580 67 G N -0.503 108.431 108.800 0.223 0.000 3.371 67 G HA2 -0.034 3.940 3.960 0.023 0.000 0.248 67 G HA3 -0.034 3.940 3.960 0.023 0.000 0.248 67 G C 1.076 176.073 174.900 0.161 0.000 1.161 67 G CA -0.087 45.186 45.100 0.287 0.000 0.796 67 G HN 0.222 nan 8.290 nan 0.000 0.539 68 S N 0.635 116.359 115.700 0.039 0.000 2.402 68 S HA -0.118 4.365 4.470 0.023 0.000 0.229 68 S C 2.142 176.664 174.600 -0.130 0.000 1.021 68 S CA 0.531 58.722 58.200 -0.016 0.000 0.974 68 S CB -0.188 63.004 63.200 -0.013 0.000 0.800 68 S HN 0.296 nan 8.310 nan 0.000 0.484 69 L N 1.595 122.636 121.223 -0.304 0.000 2.103 69 L HA -0.143 4.211 4.340 0.023 0.000 0.215 69 L C 1.366 177.892 176.870 -0.574 0.000 1.080 69 L CA 1.828 56.340 54.840 -0.546 0.000 0.764 69 L CB -0.883 40.628 42.059 -0.913 0.000 0.890 69 L HN 0.348 nan 8.230 nan 0.000 0.435 70 F N -1.708 118.256 119.950 0.022 0.000 2.727 70 F HA 0.259 4.793 4.527 0.013 0.000 0.302 70 F C 0.814 176.625 175.800 0.018 0.000 1.097 70 F CA -0.465 57.546 58.000 0.018 0.000 1.330 70 F CB -0.211 38.800 39.000 0.019 0.000 1.084 70 F HN -0.087 nan 8.300 nan 0.000 0.578 71 L N 0.020 121.311 121.223 0.112 0.000 2.298 71 L HA 0.599 4.953 4.340 0.023 0.000 0.268 71 L C 0.547 177.442 176.870 0.041 0.000 1.010 71 L CA -1.131 53.758 54.840 0.082 0.000 0.812 71 L CB 1.178 43.282 42.059 0.075 0.000 1.331 71 L HN -0.174 nan 8.230 nan 0.000 0.450 72 R N 0.243 120.766 120.500 0.038 0.000 2.881 72 R HA 0.292 4.645 4.340 0.023 0.000 0.331 72 R C -1.091 175.223 176.300 0.024 0.000 1.207 72 R CA -0.177 55.938 56.100 0.025 0.000 1.265 72 R CB 0.763 31.079 30.300 0.025 0.000 1.351 72 R HN 0.476 nan 8.270 nan 0.000 0.613 73 T N 2.872 117.440 114.554 0.024 0.000 2.934 73 T HA 0.228 4.592 4.350 0.023 0.000 0.328 73 T C -1.647 173.063 174.700 0.017 0.000 1.068 73 T CA -1.024 61.090 62.100 0.022 0.000 1.018 73 T CB 2.098 70.982 68.868 0.025 0.000 1.009 73 T HN 0.090 nan 8.240 nan 0.000 0.471 74 P HA 0.144 nan 4.420 nan 0.000 0.245 74 P C 0.013 177.320 177.300 0.012 0.000 1.212 74 P CA 0.314 63.420 63.100 0.011 0.000 0.774 74 P CB 0.652 32.360 31.700 0.012 0.000 0.999 75 K N 0.472 120.880 120.400 0.012 0.000 2.581 75 K HA 0.501 4.835 4.320 0.023 0.000 0.249 75 K C -1.467 175.133 176.600 -0.000 0.000 0.966 75 K CA -0.665 55.627 56.287 0.009 0.000 0.811 75 K CB 1.724 34.233 32.500 0.015 0.000 1.223 75 K HN -0.128 nan 8.250 nan 0.000 0.438 76 I N 4.327 124.892 120.570 -0.009 0.000 2.478 76 I HA 0.335 4.518 4.170 0.023 0.000 0.287 76 I C -0.582 175.514 176.117 -0.035 0.000 1.042 76 I CA -0.922 60.366 61.300 -0.020 0.000 1.067 76 I CB 1.977 39.965 38.000 -0.019 0.000 1.233 76 I HN 0.292 nan 8.210 nan 0.000 0.431 77 V N 2.560 122.446 119.914 -0.046 0.000 3.078 77 V HA 1.001 5.135 4.120 0.023 0.000 0.311 77 V C -0.465 175.582 176.094 -0.080 0.000 1.138 77 V CA -0.531 61.732 62.300 -0.061 0.000 1.007 77 V CB 1.924 33.707 31.823 -0.066 0.000 1.045 77 V HN 0.788 nan 8.190 nan 0.000 0.432 78 S N 0.476 116.121 115.700 -0.092 0.000 2.588 78 S HA 1.018 5.502 4.470 0.023 0.000 0.269 78 S C -0.397 174.127 174.600 -0.127 0.000 1.157 78 S CA -0.068 58.064 58.200 -0.112 0.000 0.824 78 S CB 1.433 64.575 63.200 -0.097 0.000 1.126 78 S HN 2.647 nan 8.310 nan 0.000 0.464 79 G N 0.368 109.072 108.800 -0.160 0.000 2.489 79 G HA2 0.451 4.425 3.960 0.023 0.000 0.291 79 G HA3 0.451 4.425 3.960 0.023 0.000 0.291 79 G C -0.508 174.270 174.900 -0.204 0.000 1.487 79 G CA -0.550 44.451 45.100 -0.165 0.000 0.795 79 G HN 0.757 nan 8.290 nan 0.000 0.513 80 K N -0.812 119.496 120.400 -0.152 0.000 2.186 80 K HA 0.051 4.385 4.320 0.023 0.000 0.202 80 K C 0.440 176.961 176.600 -0.133 0.000 1.052 80 K CA 0.505 56.715 56.287 -0.129 0.000 0.965 80 K CB 0.097 32.558 32.500 -0.065 0.000 0.746 80 K HN 0.442 nan 8.250 nan 0.000 0.457 81 D N -0.642 119.682 120.400 -0.127 0.000 2.348 81 D HA -0.047 4.607 4.640 0.023 0.000 0.253 81 D C 0.074 176.234 176.300 -0.234 0.000 1.161 81 D CA 0.094 54.039 54.000 -0.091 0.000 0.876 81 D CB 0.573 41.317 40.800 -0.094 0.000 1.160 81 D HN 0.066 nan 8.370 nan 0.000 0.459 82 Y N 1.438 121.564 120.300 -0.289 0.000 2.632 82 Y HA -0.091 4.473 4.550 0.023 0.000 0.301 82 Y C 2.424 177.790 175.900 -0.890 0.000 1.172 82 Y CA 0.631 58.478 58.100 -0.421 0.000 1.328 82 Y CB -0.418 37.956 38.460 -0.144 0.000 1.016 82 Y HN 0.396 nan 8.280 nan 0.000 0.529 83 S N -0.962 114.215 115.700 -0.870 0.000 2.399 83 S HA -0.191 4.292 4.470 0.023 0.000 0.231 83 S C 2.109 176.493 174.600 -0.360 0.000 1.022 83 S CA 1.159 58.888 58.200 -0.785 0.000 0.983 83 S CB -1.372 61.588 63.200 -0.401 0.000 0.803 83 S HN 0.402 nan 8.310 nan 0.000 0.480 84 V N -0.373 119.368 119.914 -0.289 0.000 2.867 84 V HA -0.079 4.054 4.120 0.023 0.000 0.260 84 V C 1.911 177.915 176.094 -0.150 0.000 1.099 84 V CA 2.010 64.196 62.300 -0.191 0.000 1.122 84 V CB -1.755 29.955 31.823 -0.188 0.000 0.708 84 V HN 0.484 nan 8.190 nan 0.000 0.490 85 T N 0.622 115.076 114.554 -0.167 0.000 3.100 85 T HA 0.460 4.824 4.350 0.023 0.000 0.253 85 T C 1.011 175.735 174.700 0.040 0.000 1.118 85 T CA 0.617 62.684 62.100 -0.055 0.000 1.058 85 T CB -0.269 68.595 68.868 -0.006 0.000 0.953 85 T HN 0.826 nan 8.240 nan 0.000 0.515 86 A N 1.704 124.547 122.820 0.038 0.000 2.462 86 A HA 0.362 4.696 4.320 0.023 0.000 0.243 86 A C 0.658 178.301 177.584 0.099 0.000 1.076 86 A CA -0.237 51.880 52.037 0.133 0.000 0.773 86 A CB -0.446 18.646 19.000 0.154 0.000 1.010 86 A HN 0.646 nan 8.150 nan 0.000 0.493 87 N N 0.084 118.854 118.700 0.118 0.000 2.754 87 N HA -0.144 4.610 4.740 0.023 0.000 0.248 87 N C -0.335 175.227 175.510 0.086 0.000 1.093 87 N CA 0.706 53.816 53.050 0.099 0.000 0.699 87 N CB -1.350 37.187 38.487 0.083 0.000 1.016 87 N HN 0.548 nan 8.380 nan 0.000 0.552 88 S N 0.084 115.839 115.700 0.092 0.000 2.584 88 S HA 0.198 4.681 4.470 0.023 0.000 0.273 88 S C 1.383 176.033 174.600 0.083 0.000 1.311 88 S CA -0.720 57.526 58.200 0.076 0.000 1.034 88 S CB 1.366 64.611 63.200 0.076 0.000 0.939 88 S HN 0.127 nan 8.310 nan 0.000 0.513 89 K N 0.285 120.724 120.400 0.066 0.000 2.243 89 K HA 0.168 4.502 4.320 0.023 0.000 0.201 89 K C 0.080 176.723 176.600 0.071 0.000 1.051 89 K CA 0.523 56.848 56.287 0.063 0.000 0.970 89 K CB -0.249 32.278 32.500 0.045 0.000 0.755 89 K HN 0.431 nan 8.250 nan 0.000 0.465 90 L N 0.089 121.353 121.223 0.069 0.000 2.436 90 L HA 0.348 4.702 4.340 0.023 0.000 0.268 90 L C -1.561 175.351 176.870 0.070 0.000 0.974 90 L CA -0.739 54.144 54.840 0.071 0.000 0.826 90 L CB 2.368 44.459 42.059 0.054 0.000 1.291 90 L HN -0.282 nan 8.230 nan 0.000 0.406 91 V N 6.123 126.085 119.914 0.081 0.000 2.444 91 V HA 0.523 4.657 4.120 0.023 0.000 0.294 91 V C -0.203 175.920 176.094 0.048 0.000 1.022 91 V CA -0.400 61.940 62.300 0.066 0.000 0.850 91 V CB 1.571 33.445 31.823 0.085 0.000 0.992 91 V HN 0.611 nan 8.190 nan 0.000 0.426 92 I N 5.746 126.334 120.570 0.030 0.000 2.339 92 I HA 0.426 4.609 4.170 0.023 0.000 0.290 92 I C -0.515 175.608 176.117 0.010 0.000 0.994 92 I CA -0.394 60.920 61.300 0.023 0.000 1.191 92 I CB 1.496 39.508 38.000 0.020 0.000 1.343 92 I HN 0.360 nan 8.210 nan 0.000 0.458 93 I N 5.675 126.250 120.570 0.008 0.000 2.312 93 I HA 0.195 4.379 4.170 0.023 0.000 0.290 93 I C 1.091 177.238 176.117 0.050 0.000 1.008 93 I CA -0.221 61.074 61.300 -0.008 0.000 1.226 93 I CB 0.671 38.610 38.000 -0.102 0.000 1.371 93 I HN 0.650 nan 8.210 nan 0.000 0.468 94 T N 1.503 116.080 114.554 0.038 0.000 3.132 94 T HA 0.453 4.817 4.350 0.023 0.000 0.274 94 T C 0.605 175.340 174.700 0.058 0.000 1.011 94 T CA -0.329 61.800 62.100 0.048 0.000 0.899 94 T CB 0.197 69.073 68.868 0.013 0.000 1.089 94 T HN 0.561 nan 8.240 nan 0.000 0.543 95 A N 0.468 123.335 122.820 0.079 0.000 2.425 95 A HA 0.770 5.104 4.320 0.023 0.000 0.249 95 A C 0.982 178.652 177.584 0.144 0.000 1.084 95 A CA 0.344 52.436 52.037 0.092 0.000 0.781 95 A CB -0.453 18.598 19.000 0.085 0.000 1.019 95 A HN 1.527 nan 8.150 nan 0.000 0.490 96 G N -0.717 108.142 108.800 0.099 0.000 2.361 96 G HA2 0.566 4.539 3.960 0.023 0.000 0.331 96 G HA3 0.566 4.539 3.960 0.023 0.000 0.331 96 G C -0.221 174.712 174.900 0.056 0.000 1.324 96 G CA -0.134 45.029 45.100 0.103 0.000 0.984 96 G HN 2.019 nan 8.290 nan 0.000 0.586 97 A N -0.314 122.533 122.820 0.046 0.000 2.425 97 A HA 0.729 5.063 4.320 0.023 0.000 0.242 97 A C 0.885 178.484 177.584 0.025 0.000 1.077 97 A CA 1.161 53.215 52.037 0.028 0.000 0.781 97 A CB 0.152 19.165 19.000 0.022 0.000 1.020 97 A HN 1.589 nan 8.150 nan 0.000 0.494 98 R N 0.887 121.400 120.500 0.021 0.000 2.888 98 R HA 0.533 4.887 4.340 0.023 0.000 0.266 98 R C -1.008 175.314 176.300 0.035 0.000 1.020 98 R CA -0.916 55.202 56.100 0.030 0.000 0.963 98 R CB 0.765 31.083 30.300 0.030 0.000 1.197 98 R HN 0.695 nan 8.270 nan 0.000 0.481 99 Q N 1.306 121.133 119.800 0.046 0.000 2.315 99 Q HA -0.045 4.309 4.340 0.023 0.000 0.289 99 Q C -0.423 175.613 176.000 0.059 0.000 1.044 99 Q CA 0.380 56.212 55.803 0.048 0.000 0.920 99 Q CB 0.665 29.437 28.738 0.057 0.000 1.214 99 Q HN 0.435 nan 8.270 nan 0.000 0.392 100 Q N 1.560 121.390 119.800 0.051 0.000 2.317 100 Q HA 0.027 4.380 4.340 0.023 0.000 0.229 100 Q C -0.498 175.550 176.000 0.081 0.000 0.984 100 Q CA -0.433 55.405 55.803 0.058 0.000 0.911 100 Q CB 0.828 29.591 28.738 0.041 0.000 1.217 100 Q HN 0.607 nan 8.270 nan 0.000 0.501 101 E N 0.491 120.749 120.200 0.096 0.000 2.498 101 E HA 0.047 4.410 4.350 0.023 0.000 0.252 101 E C 0.196 176.902 176.600 0.177 0.000 1.025 101 E CA 0.989 57.483 56.400 0.157 0.000 0.938 101 E CB -0.425 29.346 29.700 0.118 0.000 0.947 101 E HN 0.832 nan 8.360 nan 0.000 0.478 102 G N 4.006 112.930 108.800 0.206 0.000 2.307 102 G HA2 -0.293 3.680 3.960 0.023 0.000 0.210 102 G HA3 -0.293 3.680 3.960 0.023 0.000 0.210 102 G C 0.218 175.065 174.900 -0.088 0.000 1.005 102 G CA 0.067 45.169 45.100 0.002 0.000 0.634 102 G HN 0.641 nan 8.290 nan 0.000 0.496 103 E N 1.932 122.124 120.200 -0.014 0.000 2.392 103 E HA 0.474 4.838 4.350 0.023 0.000 0.264 103 E C 1.052 177.625 176.600 -0.046 0.000 1.024 103 E CA 0.318 56.703 56.400 -0.025 0.000 0.903 103 E CB 0.427 30.130 29.700 0.004 0.000 0.963 103 E HN 0.576 nan 8.360 nan 0.000 0.432 104 S N 3.593 119.261 115.700 -0.054 0.000 2.601 104 S HA 0.197 4.681 4.470 0.023 0.000 0.271 104 S C 0.862 175.443 174.600 -0.031 0.000 1.305 104 S CA -0.596 57.570 58.200 -0.057 0.000 1.022 104 S CB 1.503 64.669 63.200 -0.056 0.000 0.940 104 S HN 0.663 nan 8.310 nan 0.000 0.525 105 R N 0.162 120.645 120.500 -0.029 0.000 2.127 105 R HA -0.062 4.291 4.340 0.023 0.000 0.238 105 R C 1.656 177.948 176.300 -0.014 0.000 1.134 105 R CA 1.171 57.265 56.100 -0.010 0.000 0.975 105 R CB -0.810 29.489 30.300 -0.002 0.000 0.865 105 R HN 0.514 nan 8.270 nan 0.000 0.447 106 L N 1.153 122.363 121.223 -0.022 0.000 2.131 106 L HA -0.144 4.210 4.340 0.023 0.000 0.210 106 L C 1.961 178.815 176.870 -0.028 0.000 1.092 106 L CA 1.451 56.276 54.840 -0.025 0.000 0.759 106 L CB -0.745 41.299 42.059 -0.026 0.000 0.903 106 L HN 0.270 nan 8.230 nan 0.000 0.435 107 N N -0.152 118.532 118.700 -0.026 0.000 2.513 107 N HA -0.160 4.594 4.740 0.023 0.000 0.187 107 N C 1.609 177.106 175.510 -0.021 0.000 1.056 107 N CA 0.609 53.645 53.050 -0.024 0.000 0.907 107 N CB 0.076 38.550 38.487 -0.021 0.000 0.954 107 N HN 0.382 nan 8.380 nan 0.000 0.445 108 L N 0.067 121.278 121.223 -0.021 0.000 2.492 108 L HA -0.013 4.341 4.340 0.023 0.000 0.223 108 L C 2.261 179.109 176.870 -0.037 0.000 1.132 108 L CA -0.006 54.821 54.840 -0.020 0.000 0.850 108 L CB -0.093 41.958 42.059 -0.014 0.000 0.966 108 L HN 0.042 nan 8.230 nan 0.000 0.454 109 V N -0.047 119.841 119.914 -0.045 0.000 2.358 109 V HA -0.288 3.845 4.120 0.023 0.000 0.246 109 V C 2.447 178.502 176.094 -0.064 0.000 1.047 109 V CA 1.964 64.227 62.300 -0.063 0.000 1.035 109 V CB 0.066 31.855 31.823 -0.056 0.000 0.658 109 V HN 0.471 nan 8.190 nan 0.000 0.452 110 Q N 0.310 120.081 119.800 -0.049 0.000 2.123 110 Q HA -0.091 4.263 4.340 0.023 0.000 0.199 110 Q C 2.287 178.264 176.000 -0.038 0.000 0.966 110 Q CA 1.763 57.537 55.803 -0.048 0.000 0.845 110 Q CB -0.414 28.298 28.738 -0.043 0.000 0.907 110 Q HN 0.642 nan 8.270 nan 0.000 0.439 111 R N -0.540 119.944 120.500 -0.026 0.000 2.096 111 R HA -0.015 4.339 4.340 0.023 0.000 0.235 111 R C 1.625 177.926 176.300 0.001 0.000 1.127 111 R CA 1.623 57.721 56.100 -0.005 0.000 0.968 111 R CB -0.094 30.209 30.300 0.005 0.000 0.861 111 R HN 0.418 nan 8.270 nan 0.000 0.440 112 N N -0.801 117.881 118.700 -0.030 0.000 2.356 112 N HA -0.009 4.745 4.740 0.023 0.000 0.178 112 N C 1.389 176.837 175.510 -0.104 0.000 1.075 112 N CA -0.076 52.952 53.050 -0.038 0.000 0.889 112 N CB 0.591 39.014 38.487 -0.107 0.000 0.999 112 N HN -0.061 nan 8.380 nan 0.000 0.464 113 V N 2.006 121.851 119.914 -0.114 0.000 2.307 113 V HA -0.221 3.912 4.120 0.023 0.000 0.245 113 V C 1.666 177.751 176.094 -0.015 0.000 1.045 113 V CA 1.495 63.753 62.300 -0.069 0.000 1.024 113 V CB -0.475 31.328 31.823 -0.033 0.000 0.651 113 V HN 0.364 nan 8.190 nan 0.000 0.449 114 N N 0.509 119.171 118.700 -0.064 0.000 2.061 114 N HA -0.170 4.584 4.740 0.023 0.000 0.193 114 N C 1.730 177.109 175.510 -0.218 0.000 1.030 114 N CA 1.772 54.711 53.050 -0.184 0.000 0.856 114 N CB -0.537 37.877 38.487 -0.122 0.000 1.023 114 N HN 0.437 nan 8.380 nan 0.000 0.424 115 I N 0.087 120.681 120.570 0.040 0.000 2.163 115 I HA -0.284 3.899 4.170 0.023 0.000 0.243 115 I C 1.798 178.024 176.117 0.183 0.000 1.085 115 I CA 1.148 62.558 61.300 0.183 0.000 1.347 115 I CB -0.293 37.853 38.000 0.243 0.000 1.044 115 I HN -0.052 nan 8.210 nan 0.000 0.408 116 F N 1.345 121.251 119.950 -0.075 0.000 2.126 116 F HA -0.217 4.324 4.527 0.022 0.000 0.299 116 F C 2.435 178.149 175.800 -0.142 0.000 1.096 116 F CA 1.385 59.333 58.000 -0.087 0.000 1.255 116 F CB -0.758 38.193 39.000 -0.082 0.000 0.997 116 F HN -0.061 nan 8.300 nan 0.000 0.479 117 K N -0.853 119.525 120.400 -0.036 0.000 2.144 117 K HA -0.241 4.092 4.320 0.023 0.000 0.209 117 K C 1.855 178.348 176.600 -0.179 0.000 1.047 117 K CA 1.931 58.103 56.287 -0.191 0.000 0.927 117 K CB -0.452 31.804 32.500 -0.405 0.000 0.716 117 K HN 0.195 nan 8.250 nan 0.000 0.454 118 F N -0.162 119.780 119.950 -0.013 0.000 2.387 118 F HA 0.076 4.616 4.527 0.022 0.000 0.294 118 F C 1.992 177.692 175.800 -0.167 0.000 1.093 118 F CA 0.367 58.327 58.000 -0.066 0.000 1.420 118 F CB -0.281 38.703 39.000 -0.027 0.000 1.086 118 F HN -0.082 nan 8.300 nan 0.000 0.531 119 I N -0.511 120.037 120.570 -0.037 0.000 2.296 119 I HA -0.188 3.995 4.170 0.023 0.000 0.242 119 I C 2.233 178.161 176.117 -0.315 0.000 1.087 119 I CA 0.510 61.692 61.300 -0.197 0.000 1.393 119 I CB -0.229 37.646 38.000 -0.208 0.000 1.093 119 I HN -0.055 nan 8.210 nan 0.000 0.421 120 I N 1.258 121.645 120.570 -0.305 0.000 2.163 120 I HA -0.177 4.007 4.170 0.023 0.000 0.243 120 I C -0.220 175.731 176.117 -0.277 0.000 1.085 120 I CA 1.960 63.071 61.300 -0.314 0.000 1.347 120 I CB -2.843 34.968 38.000 -0.314 0.000 1.044 120 I HN 0.119 nan 8.210 nan 0.000 0.408 121 P HA -0.104 nan 4.420 nan 0.000 0.218 121 P C 1.443 178.616 177.300 -0.211 0.000 1.148 121 P CA 1.345 64.327 63.100 -0.196 0.000 0.822 121 P CB -0.055 31.566 31.700 -0.132 0.000 0.784 122 N N -0.925 117.591 118.700 -0.306 0.000 2.300 122 N HA -0.074 4.679 4.740 0.023 0.000 0.179 122 N C 1.734 177.118 175.510 -0.210 0.000 1.016 122 N CA 0.941 53.764 53.050 -0.378 0.000 0.876 122 N CB -0.660 37.241 38.487 -0.978 0.000 0.979 122 N HN 0.091 nan 8.380 nan 0.000 0.432 123 V N 0.518 120.298 119.914 -0.223 0.000 2.255 123 V HA -0.098 4.035 4.120 0.023 0.000 0.243 123 V C 2.307 178.427 176.094 0.044 0.000 1.038 123 V CA 1.937 64.254 62.300 0.028 0.000 1.008 123 V CB -1.126 30.720 31.823 0.038 0.000 0.645 123 V HN 0.094 nan 8.190 nan 0.000 0.449 124 V N 0.199 120.072 119.914 -0.069 0.000 2.794 124 V HA -0.239 3.895 4.120 0.023 0.000 0.260 124 V C 2.486 178.578 176.094 -0.004 0.000 1.103 124 V CA 2.731 65.031 62.300 0.000 0.000 1.125 124 V CB -1.420 30.291 31.823 -0.187 0.000 0.702 124 V HN 0.832 nan 8.190 nan 0.000 0.494 125 K N -1.001 119.344 120.400 -0.092 0.000 2.186 125 K HA -0.013 4.320 4.320 0.023 0.000 0.202 125 K C 1.795 178.186 176.600 -0.347 0.000 1.052 125 K CA 1.281 57.425 56.287 -0.238 0.000 0.965 125 K CB -0.255 32.034 32.500 -0.352 0.000 0.746 125 K HN 0.561 nan 8.250 nan 0.000 0.457 126 Y N -0.065 120.250 120.300 0.024 0.000 2.497 126 Y HA 0.251 4.814 4.550 0.023 0.000 0.265 126 Y C 0.310 176.242 175.900 0.053 0.000 1.111 126 Y CA -0.212 57.916 58.100 0.046 0.000 1.288 126 Y CB 1.180 39.690 38.460 0.083 0.000 1.082 126 Y HN -0.102 nan 8.280 nan 0.000 0.536 127 S N 0.978 116.786 115.700 0.180 0.000 2.235 127 S HA 0.178 4.661 4.470 0.023 0.000 0.152 127 S C -2.106 172.585 174.600 0.152 0.000 1.649 127 S CA -0.870 57.422 58.200 0.154 0.000 1.277 127 S CB 0.605 63.910 63.200 0.175 0.000 1.299 127 S HN 0.047 nan 8.310 nan 0.000 0.388 128 P HA -0.149 nan 4.420 nan 0.000 0.220 128 P C 0.334 177.497 177.300 -0.227 0.000 1.144 128 P CA 1.427 64.491 63.100 -0.060 0.000 0.800 128 P CB -0.099 31.427 31.700 -0.289 0.000 0.772 129 H N -1.749 117.292 119.070 -0.047 0.000 2.486 129 H HA 0.165 4.734 4.556 0.022 0.000 0.284 129 H C 0.893 176.151 175.328 -0.116 0.000 1.103 129 H CA -0.861 55.095 56.048 -0.152 0.000 1.089 129 H CB -0.043 29.673 29.762 -0.076 0.000 1.603 129 H HN 0.249 nan 8.280 nan 0.000 0.557 130 C N -0.368 118.988 119.300 0.093 0.000 2.470 130 C HA 0.518 4.992 4.460 0.023 0.000 0.350 130 C C 0.331 175.393 174.990 0.120 0.000 1.341 130 C CA -1.211 57.889 59.018 0.136 0.000 2.440 130 C CB 0.987 28.844 27.740 0.195 0.000 2.295 130 C HN 0.207 nan 8.230 nan 0.000 0.645 131 K N 0.536 121.016 120.400 0.134 0.000 2.143 131 K HA 0.683 5.017 4.320 0.023 0.000 0.272 131 K C -0.745 175.976 176.600 0.202 0.000 1.001 131 K CA -0.021 56.362 56.287 0.160 0.000 0.915 131 K CB 0.818 33.379 32.500 0.101 0.000 1.047 131 K HN 0.637 nan 8.250 nan 0.000 0.458 132 L N 3.699 125.065 121.223 0.239 0.000 2.296 132 L HA 0.459 4.813 4.340 0.023 0.000 0.286 132 L C -0.651 176.290 176.870 0.119 0.000 1.023 132 L CA -0.697 54.241 54.840 0.163 0.000 0.812 132 L CB 0.984 43.121 42.059 0.130 0.000 1.223 132 L HN 0.362 nan 8.230 nan 0.000 0.421 133 L N 4.519 125.791 121.223 0.081 0.000 2.305 133 L HA 0.544 4.898 4.340 0.023 0.000 0.284 133 L C -0.850 176.056 176.870 0.061 0.000 1.013 133 L CA -0.649 54.231 54.840 0.066 0.000 0.819 133 L CB 1.877 43.963 42.059 0.044 0.000 1.227 133 L HN 0.302 nan 8.230 nan 0.000 0.417 134 V N 6.077 126.035 119.914 0.073 0.000 2.394 134 V HA 0.233 4.367 4.120 0.023 0.000 0.282 134 V C 0.673 176.811 176.094 0.074 0.000 1.031 134 V CA -0.255 62.106 62.300 0.102 0.000 0.881 134 V CB 1.639 33.542 31.823 0.133 0.000 0.982 134 V HN 0.716 nan 8.190 nan 0.000 0.451 135 V N 2.253 122.218 119.914 0.085 0.000 3.219 135 V HA 0.063 4.196 4.120 0.023 0.000 0.240 135 V C 1.097 177.223 176.094 0.054 0.000 1.222 135 V CA 0.277 62.601 62.300 0.041 0.000 1.181 135 V CB 0.608 32.446 31.823 0.025 0.000 0.941 135 V HN 0.808 nan 8.190 nan 0.000 0.471 136 S N 2.232 118.001 115.700 0.114 0.000 2.561 136 S HA 0.036 4.519 4.470 0.023 0.000 0.294 136 S C 0.131 174.752 174.600 0.035 0.000 1.294 136 S CA 0.298 58.558 58.200 0.100 0.000 1.055 136 S CB 0.029 63.344 63.200 0.193 0.000 0.819 136 S HN 0.468 nan 8.310 nan 0.000 0.503 137 N N 2.646 121.363 118.700 0.028 0.000 2.489 137 N HA 0.367 5.121 4.740 0.023 0.000 0.284 137 N C -2.715 172.778 175.510 -0.027 0.000 1.158 137 N CA -1.688 51.379 53.050 0.029 0.000 0.965 137 N CB 0.968 39.499 38.487 0.072 0.000 1.195 137 N HN 0.316 nan 8.380 nan 0.000 0.506 138 P HA -0.007 nan 4.420 nan 0.000 0.270 138 P C 0.936 178.242 177.300 0.009 0.000 1.242 138 P CA 0.008 63.120 63.100 0.020 0.000 0.768 138 P CB 1.057 32.759 31.700 0.004 0.000 0.820 139 V N 3.937 123.888 119.914 0.061 0.000 2.427 139 V HA -0.192 3.942 4.120 0.023 0.000 0.248 139 V C 1.734 177.842 176.094 0.024 0.000 1.051 139 V CA 2.018 64.334 62.300 0.026 0.000 1.048 139 V CB -0.648 31.179 31.823 0.006 0.000 0.666 139 V HN 0.441 nan 8.190 nan 0.000 0.456 140 D N -0.027 120.415 120.400 0.070 0.000 2.097 140 D HA -0.166 4.488 4.640 0.023 0.000 0.195 140 D C 2.118 178.459 176.300 0.068 0.000 0.989 140 D CA 1.931 55.994 54.000 0.105 0.000 0.827 140 D CB -0.099 40.785 40.800 0.139 0.000 0.966 140 D HN 0.468 nan 8.370 nan 0.000 0.456 141 I N 0.909 121.506 120.570 0.046 0.000 2.179 141 I HA -0.225 3.959 4.170 0.023 0.000 0.242 141 I C 2.481 178.607 176.117 0.014 0.000 1.088 141 I CA 0.738 62.066 61.300 0.046 0.000 1.357 141 I CB -0.100 37.904 38.000 0.007 0.000 1.051 141 I HN -0.046 nan 8.210 nan 0.000 0.409 142 L N -0.112 121.047 121.223 -0.108 0.000 2.275 142 L HA -0.159 4.195 4.340 0.023 0.000 0.215 142 L C 2.453 179.232 176.870 -0.151 0.000 1.119 142 L CA 1.078 55.749 54.840 -0.282 0.000 0.790 142 L CB -0.730 41.024 42.059 -0.509 0.000 0.919 142 L HN 0.273 nan 8.230 nan 0.000 0.443 143 T N -1.296 113.171 114.554 -0.146 0.000 2.821 143 T HA -0.226 4.138 4.350 0.023 0.000 0.267 143 T C 1.663 176.002 174.700 -0.602 0.000 1.046 143 T CA 1.154 63.072 62.100 -0.303 0.000 1.139 143 T CB -0.300 68.354 68.868 -0.357 0.000 0.871 143 T HN 0.332 nan 8.240 nan 0.000 0.454 144 Y N 2.141 122.014 120.300 -0.712 0.000 2.128 144 Y HA -0.184 4.379 4.550 0.022 0.000 0.284 144 Y C 2.239 178.101 175.900 -0.063 0.000 1.154 144 Y CA 0.884 58.759 58.100 -0.374 0.000 1.149 144 Y CB -0.744 37.733 38.460 0.028 0.000 0.976 144 Y HN -0.038 nan 8.280 nan 0.000 0.505 145 V N 0.813 120.668 119.914 -0.099 0.000 2.287 145 V HA -0.379 3.755 4.120 0.023 0.000 0.248 145 V C 2.758 178.675 176.094 -0.294 0.000 1.053 145 V CA 2.020 64.171 62.300 -0.249 0.000 1.027 145 V CB -1.719 30.081 31.823 -0.038 0.000 0.646 145 V HN 0.610 nan 8.190 nan 0.000 0.447 146 A N -0.884 121.907 122.820 -0.049 0.000 1.917 146 A HA -0.321 4.013 4.320 0.023 0.000 0.219 146 A C 1.947 179.433 177.584 -0.163 0.000 1.182 146 A CA 2.331 54.329 52.037 -0.065 0.000 0.633 146 A CB -0.986 18.038 19.000 0.040 0.000 0.819 146 A HN 0.752 nan 8.150 nan 0.000 0.448 147 W N 0.951 122.047 121.300 -0.339 0.000 2.333 147 W HA -0.161 4.513 4.660 0.022 0.000 0.316 147 W C 2.095 178.429 176.519 -0.308 0.000 1.215 147 W CA 2.096 59.298 57.345 -0.239 0.000 1.278 147 W CB -0.118 29.265 29.460 -0.128 0.000 1.154 147 W HN 0.156 nan 8.180 nan 0.000 0.486 148 K N 0.059 120.119 120.400 -0.566 0.000 2.001 148 K HA -0.126 4.207 4.320 0.023 0.000 0.208 148 K C 2.066 178.247 176.600 -0.699 0.000 1.048 148 K CA 1.943 57.734 56.287 -0.826 0.000 0.932 148 K CB -1.090 30.833 32.500 -0.961 0.000 0.715 148 K HN 0.300 nan 8.250 nan 0.000 0.437 149 I N 1.808 121.943 120.570 -0.725 0.000 2.264 149 I HA -0.311 3.873 4.170 0.023 0.000 0.248 149 I C 2.612 178.492 176.117 -0.394 0.000 1.111 149 I CA 1.631 62.627 61.300 -0.507 0.000 1.382 149 I CB -0.392 37.359 38.000 -0.414 0.000 1.060 149 I HN 0.191 nan 8.210 nan 0.000 0.418 150 S N 0.021 115.460 115.700 -0.436 0.000 2.395 150 S HA 0.081 4.565 4.470 0.023 0.000 0.225 150 S C 1.908 176.318 174.600 -0.317 0.000 1.027 150 S CA 0.771 58.678 58.200 -0.489 0.000 0.965 150 S CB 0.112 62.786 63.200 -0.876 0.000 0.812 150 S HN 0.599 nan 8.310 nan 0.000 0.482 151 G N 0.513 109.138 108.800 -0.291 0.000 2.217 151 G HA2 -0.239 3.735 3.960 0.023 0.000 0.246 151 G HA3 -0.239 3.735 3.960 0.023 0.000 0.246 151 G C 0.159 175.098 174.900 0.065 0.000 0.990 151 G CA -0.022 44.984 45.100 -0.157 0.000 0.627 151 G HN 0.560 nan 8.290 nan 0.000 0.522 152 F N 3.217 123.132 119.950 -0.058 0.000 2.628 152 F HA 0.209 4.749 4.527 0.022 0.000 0.362 152 F C -0.464 175.449 175.800 0.189 0.000 1.148 152 F CA -1.055 56.990 58.000 0.075 0.000 1.352 152 F CB 0.418 39.497 39.000 0.132 0.000 1.081 152 F HN 0.022 nan 8.300 nan 0.000 0.605 153 P HA -0.009 nan 4.420 nan 0.000 0.272 153 P C -0.405 177.139 177.300 0.406 0.000 1.230 153 P CA -0.297 63.003 63.100 0.334 0.000 0.788 153 P CB 0.699 32.501 31.700 0.170 0.000 0.949 154 K N 1.660 122.281 120.400 0.368 0.000 2.365 154 K HA -0.066 4.267 4.320 0.023 0.000 0.197 154 K C 1.199 177.876 176.600 0.129 0.000 1.042 154 K CA 0.648 57.073 56.287 0.230 0.000 0.987 154 K CB -0.507 31.972 32.500 -0.035 0.000 0.779 154 K HN 0.293 nan 8.250 nan 0.000 0.484 155 N N 1.784 120.551 118.700 0.113 0.000 2.364 155 N HA -0.196 4.557 4.740 0.023 0.000 0.183 155 N C 1.219 176.800 175.510 0.119 0.000 1.022 155 N CA 0.921 54.022 53.050 0.085 0.000 0.883 155 N CB -0.219 38.304 38.487 0.059 0.000 0.965 155 N HN 0.297 nan 8.380 nan 0.000 0.438 156 R N 0.286 120.890 120.500 0.173 0.000 2.334 156 R HA 0.240 4.594 4.340 0.023 0.000 0.216 156 R C -0.320 176.170 176.300 0.317 0.000 0.905 156 R CA -0.019 56.199 56.100 0.198 0.000 1.064 156 R CB 0.757 31.121 30.300 0.107 0.000 1.046 156 R HN 0.052 nan 8.270 nan 0.000 0.508 157 V N 2.310 122.422 119.914 0.329 0.000 2.334 157 V HA 0.392 4.526 4.120 0.023 0.000 0.281 157 V C -0.241 176.019 176.094 0.277 0.000 1.016 157 V CA -0.587 61.901 62.300 0.313 0.000 0.832 157 V CB 1.609 33.654 31.823 0.370 0.000 0.999 157 V HN 0.049 nan 8.190 nan 0.000 0.439 158 I N 3.712 124.403 120.570 0.201 0.000 2.465 158 I HA 0.711 4.895 4.170 0.023 0.000 0.291 158 I C 0.715 176.914 176.117 0.136 0.000 1.014 158 I CA -0.267 61.136 61.300 0.171 0.000 1.093 158 I CB 2.090 40.160 38.000 0.115 0.000 1.267 158 I HN 0.679 nan 8.210 nan 0.000 0.431 159 G N 2.304 111.195 108.800 0.153 0.000 2.388 159 G HA2 0.397 4.370 3.960 0.023 0.000 0.330 159 G HA3 0.397 4.370 3.960 0.023 0.000 0.330 159 G C 0.735 175.667 174.900 0.054 0.000 1.142 159 G CA -0.338 44.819 45.100 0.094 0.000 0.908 159 G HN 0.701 nan 8.290 nan 0.000 0.473 160 S N 1.579 117.281 115.700 0.004 0.000 2.399 160 S HA 0.088 4.571 4.470 0.023 0.000 0.231 160 S C 2.121 176.687 174.600 -0.056 0.000 1.022 160 S CA 0.921 59.101 58.200 -0.033 0.000 0.983 160 S CB -0.827 62.335 63.200 -0.063 0.000 0.803 160 S HN 2.024 nan 8.310 nan 0.000 0.480 161 G N 1.199 109.944 108.800 -0.091 0.000 2.661 161 G HA2 -0.388 3.586 3.960 0.023 0.000 0.327 161 G HA3 -0.388 3.586 3.960 0.023 0.000 0.327 161 G C 0.795 175.655 174.900 -0.067 0.000 1.320 161 G CA 0.544 45.607 45.100 -0.061 0.000 0.997 161 G HN 0.826 nan 8.290 nan 0.000 0.543 162 C N 1.068 120.396 119.300 0.048 0.000 2.536 162 C HA 0.153 4.627 4.460 0.023 0.000 0.285 162 C C 2.418 177.436 174.990 0.046 0.000 1.371 162 C CA 0.543 59.610 59.018 0.082 0.000 1.675 162 C CB -2.102 25.686 27.740 0.081 0.000 1.689 162 C HN 0.705 nan 8.230 nan 0.000 0.589 163 N N 1.369 120.084 118.700 0.025 0.000 2.166 163 N HA -0.117 4.637 4.740 0.023 0.000 0.186 163 N C 1.548 177.073 175.510 0.024 0.000 1.019 163 N CA 1.158 54.224 53.050 0.026 0.000 0.856 163 N CB -0.179 38.325 38.487 0.028 0.000 0.993 163 N HN 0.380 nan 8.380 nan 0.000 0.426 164 L N 0.885 122.125 121.223 0.029 0.000 2.023 164 L HA -0.015 4.339 4.340 0.023 0.000 0.205 164 L C 1.100 178.035 176.870 0.107 0.000 1.073 164 L CA 1.846 56.724 54.840 0.064 0.000 0.745 164 L CB -1.222 40.876 42.059 0.065 0.000 0.900 164 L HN 0.121 nan 8.230 nan 0.000 0.435 165 D N -0.865 119.624 120.400 0.149 0.000 2.149 165 D HA -0.202 4.452 4.640 0.023 0.000 0.194 165 D C 2.213 178.587 176.300 0.123 0.000 1.001 165 D CA 1.720 55.812 54.000 0.153 0.000 0.849 165 D CB -0.227 40.671 40.800 0.162 0.000 0.939 165 D HN 0.288 nan 8.370 nan 0.000 0.449 166 S N -0.475 115.256 115.700 0.052 0.000 2.395 166 S HA 0.006 4.490 4.470 0.023 0.000 0.225 166 S C 2.065 176.684 174.600 0.031 0.000 1.027 166 S CA 0.733 58.922 58.200 -0.020 0.000 0.965 166 S CB -0.192 62.904 63.200 -0.174 0.000 0.812 166 S HN 0.377 nan 8.310 nan 0.000 0.482 167 A N 1.820 124.661 122.820 0.035 0.000 1.933 167 A HA -0.074 4.260 4.320 0.023 0.000 0.218 167 A C 2.116 179.774 177.584 0.124 0.000 1.175 167 A CA 1.172 53.243 52.037 0.056 0.000 0.628 167 A CB -0.347 18.681 19.000 0.046 0.000 0.814 167 A HN 0.402 nan 8.150 nan 0.000 0.444 168 R N -2.174 118.418 120.500 0.153 0.000 2.090 168 R HA 0.018 4.372 4.340 0.023 0.000 0.228 168 R C 1.956 178.398 176.300 0.235 0.000 1.110 168 R CA 1.286 57.508 56.100 0.203 0.000 0.973 168 R CB -0.415 29.991 30.300 0.177 0.000 0.869 168 R HN 0.574 nan 8.270 nan 0.000 0.440 169 F N 1.787 121.785 119.950 0.079 0.000 2.134 169 F HA -0.169 4.371 4.527 0.021 0.000 0.299 169 F C 2.121 177.951 175.800 0.049 0.000 1.097 169 F CA 1.547 59.588 58.000 0.069 0.000 1.264 169 F CB 0.113 39.138 39.000 0.041 0.000 1.001 169 F HN -0.184 nan 8.300 nan 0.000 0.479 170 R N -1.411 119.194 120.500 0.175 0.000 2.115 170 R HA -0.190 4.163 4.340 0.023 0.000 0.230 170 R C 2.087 178.372 176.300 -0.025 0.000 1.111 170 R CA 1.459 57.589 56.100 0.050 0.000 0.976 170 R CB -0.854 29.467 30.300 0.036 0.000 0.870 170 R HN 0.455 nan 8.270 nan 0.000 0.445 171 Y N 1.609 121.872 120.300 -0.061 0.000 2.145 171 Y HA -0.166 4.398 4.550 0.023 0.000 0.286 171 Y C 1.748 177.579 175.900 -0.115 0.000 1.145 171 Y CA 1.434 59.480 58.100 -0.092 0.000 1.148 171 Y CB -0.289 38.131 38.460 -0.067 0.000 0.981 171 Y HN -0.084 nan 8.280 nan 0.000 0.507 172 L N 0.058 120.973 121.223 -0.513 0.000 2.141 172 L HA -0.200 4.154 4.340 0.023 0.000 0.209 172 L C 2.757 179.350 176.870 -0.461 0.000 1.094 172 L CA 1.616 56.112 54.840 -0.573 0.000 0.763 172 L CB -0.564 41.292 42.059 -0.339 0.000 0.908 172 L HN 0.413 nan 8.230 nan 0.000 0.437 173 M N -0.076 119.302 119.600 -0.370 0.000 2.132 173 M HA -0.076 4.417 4.480 0.023 0.000 0.263 173 M C 2.093 178.343 176.300 -0.083 0.000 1.065 173 M CA 2.133 57.349 55.300 -0.140 0.000 1.122 173 M CB -0.514 32.047 32.600 -0.064 0.000 1.365 173 M HN 0.158 nan 8.290 nan 0.000 0.411 174 G N 0.179 108.887 108.800 -0.154 0.000 2.408 174 G HA2 -0.208 3.766 3.960 0.023 0.000 0.217 174 G HA3 -0.208 3.766 3.960 0.023 0.000 0.217 174 G C 1.435 176.240 174.900 -0.158 0.000 1.150 174 G CA 0.758 45.787 45.100 -0.118 0.000 0.776 174 G HN 0.609 nan 8.290 nan 0.000 0.542 175 E N 0.191 120.211 120.200 -0.300 0.000 2.077 175 E HA -0.091 4.272 4.350 0.023 0.000 0.193 175 E C 2.689 179.169 176.600 -0.200 0.000 0.989 175 E CA 0.476 56.700 56.400 -0.294 0.000 0.800 175 E CB -0.085 29.309 29.700 -0.509 0.000 0.746 175 E HN 0.321 nan 8.360 nan 0.000 0.452 176 R N -0.176 120.199 120.500 -0.209 0.000 2.081 176 R HA -0.123 4.231 4.340 0.023 0.000 0.235 176 R C 2.115 178.389 176.300 -0.042 0.000 1.131 176 R CA 0.819 56.825 56.100 -0.156 0.000 0.960 176 R CB -0.033 30.125 30.300 -0.236 0.000 0.856 176 R HN 0.129 nan 8.270 nan 0.000 0.436 177 L N -1.199 120.027 121.223 0.005 0.000 2.416 177 L HA 0.204 4.557 4.340 0.023 0.000 0.216 177 L C 1.122 177.999 176.870 0.012 0.000 1.098 177 L CA 1.298 56.164 54.840 0.044 0.000 0.840 177 L CB -0.073 42.032 42.059 0.078 0.000 0.981 177 L HN 0.478 nan 8.230 nan 0.000 0.462 178 G N -0.397 108.393 108.800 -0.017 0.000 2.142 178 G HA2 -0.178 3.796 3.960 0.023 0.000 0.225 178 G HA3 -0.178 3.796 3.960 0.023 0.000 0.225 178 G C -0.065 174.840 174.900 0.008 0.000 1.015 178 G CA 0.215 45.308 45.100 -0.011 0.000 0.716 178 G HN 0.127 nan 8.290 nan 0.000 0.508 179 V N 0.598 120.518 119.914 0.009 0.000 2.914 179 V HA 0.524 4.658 4.120 0.023 0.000 0.314 179 V C 0.655 176.782 176.094 0.055 0.000 1.084 179 V CA -1.373 60.952 62.300 0.042 0.000 0.963 179 V CB 1.935 33.782 31.823 0.041 0.000 1.025 179 V HN 0.447 nan 8.190 nan 0.000 0.432 180 H N 2.077 121.144 119.070 -0.005 0.000 2.897 180 H HA 0.129 4.698 4.556 0.022 0.000 0.347 180 H C 1.198 176.514 175.328 -0.021 0.000 1.068 180 H CA 0.649 56.697 56.048 -0.000 0.000 1.426 180 H CB 1.820 31.586 29.762 0.008 0.000 1.410 180 H HN 0.836 nan 8.280 nan 0.000 0.597 181 A N 5.511 128.287 122.820 -0.074 0.000 1.948 181 A HA -0.195 4.138 4.320 0.023 0.000 0.220 181 A C 2.379 180.013 177.584 0.082 0.000 1.177 181 A CA 1.108 53.134 52.037 -0.017 0.000 0.636 181 A CB -0.399 18.569 19.000 -0.054 0.000 0.815 181 A HN 0.626 nan 8.150 nan 0.000 0.449 182 L N -0.065 121.383 121.223 0.375 0.000 2.270 182 L HA -0.139 4.215 4.340 0.023 0.000 0.217 182 L C 2.178 179.044 176.870 -0.007 0.000 1.107 182 L CA 2.099 57.042 54.840 0.171 0.000 0.772 182 L CB -0.919 41.200 42.059 0.099 0.000 0.902 182 L HN 0.358 nan 8.230 nan 0.000 0.439 183 S N -2.693 113.000 115.700 -0.012 0.000 2.523 183 S HA 0.102 4.586 4.470 0.023 0.000 0.217 183 S C 0.667 175.114 174.600 -0.254 0.000 0.996 183 S CA -0.421 57.721 58.200 -0.097 0.000 0.921 183 S CB 0.166 63.388 63.200 0.036 0.000 0.829 183 S HN 0.313 nan 8.310 nan 0.000 0.495 184 C N 3.738 122.886 119.300 -0.255 0.000 2.347 184 C HA 0.476 4.950 4.460 0.023 0.000 0.353 184 C C 0.231 175.002 174.990 -0.365 0.000 1.273 184 C CA -0.999 57.904 59.018 -0.191 0.000 1.861 184 C CB -0.641 27.064 27.740 -0.058 0.000 2.420 184 C HN 0.480 nan 8.230 nan 0.000 0.542 185 H N 1.291 120.432 119.070 0.118 0.000 2.457 185 H HA 0.697 5.266 4.556 0.022 0.000 0.335 185 H C 0.277 175.713 175.328 0.181 0.000 1.115 185 H CA -0.004 56.126 56.048 0.137 0.000 1.219 185 H CB 1.987 31.862 29.762 0.188 0.000 1.471 185 H HN 0.987 nan 8.280 nan 0.000 0.491 186 G N 1.837 110.746 108.800 0.181 0.000 2.380 186 G HA2 0.215 4.189 3.960 0.023 0.000 0.305 186 G HA3 0.215 4.189 3.960 0.023 0.000 0.305 186 G C -2.292 172.486 174.900 -0.204 0.000 1.672 186 G CA -1.015 44.190 45.100 0.176 0.000 0.904 186 G HN 0.385 nan 8.290 nan 0.000 0.686 187 W N 2.211 123.396 121.300 -0.190 0.000 2.538 187 W HA 0.671 5.346 4.660 0.024 0.000 0.322 187 W C -0.243 176.061 176.519 -0.357 0.000 1.028 187 W CA -1.059 56.167 57.345 -0.198 0.000 1.228 187 W CB 1.644 31.035 29.460 -0.114 0.000 1.356 187 W HN 0.263 nan 8.180 nan 0.000 0.452 188 I N 5.457 125.926 120.570 -0.168 0.000 2.321 188 I HA 0.386 4.570 4.170 0.023 0.000 0.291 188 I C 0.106 176.191 176.117 -0.053 0.000 0.998 188 I CA -0.764 60.415 61.300 -0.201 0.000 1.227 188 I CB 0.064 37.965 38.000 -0.164 0.000 1.368 188 I HN 0.378 nan 8.210 nan 0.000 0.466 189 L N 4.300 125.474 121.223 -0.082 0.000 2.216 189 L HA 0.903 5.257 4.340 0.023 0.000 0.260 189 L C 1.012 177.852 176.870 -0.051 0.000 1.036 189 L CA -0.620 54.193 54.840 -0.045 0.000 0.914 189 L CB 1.423 43.434 42.059 -0.080 0.000 1.501 189 L HN 0.765 nan 8.230 nan 0.000 0.485 190 G N 0.291 109.055 108.800 -0.060 0.000 2.509 190 G HA2 -0.195 3.779 3.960 0.023 0.000 0.256 190 G HA3 -0.195 3.779 3.960 0.023 0.000 0.256 190 G C -0.425 174.485 174.900 0.017 0.000 1.152 190 G CA -0.350 44.728 45.100 -0.036 0.000 0.951 190 G HN 0.600 nan 8.290 nan 0.000 0.559 191 E N 0.884 121.105 120.200 0.035 0.000 2.249 191 E HA 0.428 4.791 4.350 0.023 0.000 0.280 191 E C 0.085 176.749 176.600 0.107 0.000 1.016 191 E CA -0.545 55.898 56.400 0.072 0.000 0.830 191 E CB 1.050 30.783 29.700 0.054 0.000 1.081 191 E HN 0.586 nan 8.360 nan 0.000 0.395 192 H N 1.884 120.972 119.070 0.030 0.000 3.034 192 H HA 0.181 4.751 4.556 0.023 0.000 0.324 192 H C 0.680 176.023 175.328 0.025 0.000 1.015 192 H CA 1.848 57.915 56.048 0.031 0.000 1.429 192 H CB 0.043 29.826 29.762 0.035 0.000 1.429 192 H HN 0.701 nan 8.280 nan 0.000 0.585 193 G N 4.408 113.002 108.800 -0.344 0.000 2.481 193 G HA2 -0.310 3.664 3.960 0.023 0.000 0.230 193 G HA3 -0.310 3.664 3.960 0.023 0.000 0.230 193 G C 0.861 175.681 174.900 -0.135 0.000 1.210 193 G CA 0.189 45.098 45.100 -0.317 0.000 0.936 193 G HN 0.594 nan 8.290 nan 0.000 0.583 194 D N 0.785 121.120 120.400 -0.108 0.000 2.203 194 D HA -0.046 4.608 4.640 0.023 0.000 0.199 194 D C 2.323 178.595 176.300 -0.046 0.000 0.997 194 D CA 2.431 56.384 54.000 -0.077 0.000 0.863 194 D CB -0.208 40.554 40.800 -0.064 0.000 0.928 194 D HN 0.984 nan 8.370 nan 0.000 0.458 195 S N -1.244 114.443 115.700 -0.022 0.000 2.902 195 S HA 0.215 4.699 4.470 0.023 0.000 0.250 195 S C 0.249 174.847 174.600 -0.003 0.000 1.046 195 S CA -0.601 57.595 58.200 -0.007 0.000 1.069 195 S CB -0.014 63.185 63.200 -0.002 0.000 0.967 195 S HN 0.087 nan 8.310 nan 0.000 0.530 196 S N 0.891 116.614 115.700 0.039 0.000 2.573 196 S HA 0.461 4.945 4.470 0.023 0.000 0.277 196 S C 0.083 174.661 174.600 -0.036 0.000 1.346 196 S CA -0.441 57.780 58.200 0.036 0.000 1.034 196 S CB 0.650 63.906 63.200 0.094 0.000 0.879 196 S HN 0.336 nan 8.310 nan 0.000 0.528 197 V N 4.531 124.346 119.914 -0.165 0.000 2.347 197 V HA 0.447 4.581 4.120 0.023 0.000 0.280 197 V C -2.048 173.758 176.094 -0.480 0.000 1.021 197 V CA -1.885 60.233 62.300 -0.304 0.000 0.847 197 V CB 1.370 33.097 31.823 -0.160 0.000 0.990 197 V HN 0.851 nan 8.190 nan 0.000 0.444 198 P HA 0.213 nan 4.420 nan 0.000 0.287 198 P C -0.571 176.135 177.300 -0.990 0.000 1.294 198 P CA -0.183 62.243 63.100 -1.122 0.000 0.776 198 P CB 1.551 32.218 31.700 -1.722 0.000 0.889 199 V N 5.412 124.946 119.914 -0.634 0.000 2.299 199 V HA 0.076 4.210 4.120 0.023 0.000 0.255 199 V C 1.074 177.024 176.094 -0.241 0.000 1.100 199 V CA -0.152 61.949 62.300 -0.331 0.000 0.938 199 V CB -0.659 31.089 31.823 -0.126 0.000 1.139 199 V HN 0.615 nan 8.190 nan 0.000 0.490 200 W N 1.985 123.275 121.300 -0.016 0.000 2.402 200 W HA -0.175 4.499 4.660 0.023 0.000 0.286 200 W C 2.639 179.167 176.519 0.015 0.000 1.221 200 W CA 1.048 58.400 57.345 0.011 0.000 1.257 200 W CB -0.410 29.064 29.460 0.023 0.000 1.120 200 W HN 0.678 nan 8.180 nan 0.000 0.551 201 S N -0.110 115.726 115.700 0.227 0.000 2.440 201 S HA -0.073 4.410 4.470 0.023 0.000 0.238 201 S C 1.724 176.380 174.600 0.094 0.000 1.010 201 S CA 1.299 59.577 58.200 0.131 0.000 0.972 201 S CB -0.779 62.473 63.200 0.087 0.000 0.774 201 S HN 0.230 nan 8.310 nan 0.000 0.501 202 G N 0.504 109.360 108.800 0.093 0.000 3.575 202 G HA2 0.470 4.444 3.960 0.023 0.000 0.273 202 G HA3 0.470 4.444 3.960 0.023 0.000 0.273 202 G C 0.053 175.061 174.900 0.180 0.000 1.053 202 G CA -0.668 44.489 45.100 0.095 0.000 0.803 202 G HN 0.443 nan 8.290 nan 0.000 0.528 203 M N 2.677 122.386 119.600 0.182 0.000 2.185 203 M HA 0.298 4.792 4.480 0.023 0.000 0.357 203 M C -0.253 176.139 176.300 0.153 0.000 1.260 203 M CA -0.176 55.250 55.300 0.210 0.000 1.124 203 M CB 0.824 33.560 32.600 0.227 0.000 1.600 203 M HN 0.349 nan 8.290 nan 0.000 0.467 204 N N 1.689 120.502 118.700 0.188 0.000 2.745 204 N HA 0.495 5.249 4.740 0.023 0.000 0.256 204 N C -2.097 173.539 175.510 0.210 0.000 1.268 204 N CA -0.715 52.426 53.050 0.151 0.000 0.887 204 N CB 1.607 40.168 38.487 0.123 0.000 1.575 204 N HN 0.392 nan 8.380 nan 0.000 0.496 205 V N 0.462 120.465 119.914 0.149 0.000 2.495 205 V HA 0.698 4.831 4.120 0.023 0.000 0.298 205 V C 1.018 177.192 176.094 0.134 0.000 1.031 205 V CA -0.027 62.373 62.300 0.168 0.000 0.871 205 V CB 0.552 32.434 31.823 0.098 0.000 0.988 205 V HN 1.216 nan 8.190 nan 0.000 0.432 206 A N 3.675 126.586 122.820 0.153 0.000 2.860 206 A HA 0.014 4.347 4.320 0.023 0.000 0.267 206 A C 1.730 179.345 177.584 0.051 0.000 1.421 206 A CA 1.370 53.460 52.037 0.088 0.000 0.831 206 A CB -1.625 17.417 19.000 0.069 0.000 1.041 206 A HN 2.738 nan 8.150 nan 0.000 0.623 207 G N -3.729 105.099 108.800 0.046 0.000 2.176 207 G HA2 -0.019 3.954 3.960 0.023 0.000 0.253 207 G HA3 -0.019 3.954 3.960 0.023 0.000 0.253 207 G C 0.326 175.244 174.900 0.030 0.000 0.979 207 G CA 0.419 45.530 45.100 0.018 0.000 0.641 207 G HN 1.859 nan 8.290 nan 0.000 0.530 208 V N 2.028 121.969 119.914 0.045 0.000 2.338 208 V HA 0.523 4.657 4.120 0.023 0.000 0.255 208 V C 1.245 177.363 176.094 0.039 0.000 1.082 208 V CA 0.272 62.594 62.300 0.037 0.000 0.951 208 V CB 0.974 32.818 31.823 0.035 0.000 1.102 208 V HN 0.642 nan 8.190 nan 0.000 0.489 209 S N 4.674 120.394 115.700 0.033 0.000 2.629 209 S HA 0.061 4.544 4.470 0.023 0.000 0.302 209 S C 1.108 175.719 174.600 0.019 0.000 1.244 209 S CA -0.520 57.701 58.200 0.035 0.000 1.098 209 S CB 0.181 63.399 63.200 0.030 0.000 0.858 209 S HN 0.534 nan 8.310 nan 0.000 0.502 210 L N 5.747 126.971 121.223 0.003 0.000 2.093 210 L HA 0.049 4.402 4.340 0.023 0.000 0.208 210 L C 2.475 179.323 176.870 -0.036 0.000 1.085 210 L CA 1.748 56.551 54.840 -0.061 0.000 0.755 210 L CB -0.612 41.341 42.059 -0.177 0.000 0.904 210 L HN 0.707 nan 8.230 nan 0.000 0.435 211 K N -1.185 119.218 120.400 0.005 0.000 2.217 211 K HA -0.107 4.227 4.320 0.023 0.000 0.202 211 K C 1.732 178.345 176.600 0.022 0.000 1.051 211 K CA 1.359 57.659 56.287 0.022 0.000 0.952 211 K CB 0.109 32.645 32.500 0.059 0.000 0.736 211 K HN 0.280 nan 8.250 nan 0.000 0.453 212 T N 1.406 115.974 114.554 0.022 0.000 2.985 212 T HA -0.066 4.298 4.350 0.023 0.000 0.266 212 T C 1.485 176.195 174.700 0.016 0.000 1.076 212 T CA 0.458 62.566 62.100 0.015 0.000 1.135 212 T CB 0.041 68.918 68.868 0.015 0.000 0.890 212 T HN 0.063 nan 8.240 nan 0.000 0.480 213 L N 0.289 121.529 121.223 0.028 0.000 2.179 213 L HA 0.171 4.525 4.340 0.023 0.000 0.208 213 L C 0.739 177.657 176.870 0.080 0.000 1.096 213 L CA 1.538 56.403 54.840 0.042 0.000 0.779 213 L CB -0.316 41.765 42.059 0.036 0.000 0.922 213 L HN 0.328 nan 8.230 nan 0.000 0.443 214 H N -1.413 117.625 119.070 -0.052 0.000 2.607 214 H HA 0.280 4.850 4.556 0.023 0.000 0.248 214 H C -2.060 173.226 175.328 -0.070 0.000 1.355 214 H CA -1.660 54.353 56.048 -0.059 0.000 1.524 214 H CB 0.942 30.652 29.762 -0.087 0.000 1.563 214 H HN -0.116 nan 8.280 nan 0.000 0.509 215 P HA -0.189 nan 4.420 nan 0.000 0.219 215 P C 0.581 177.785 177.300 -0.159 0.000 1.144 215 P CA 1.295 64.318 63.100 -0.127 0.000 0.806 215 P CB 0.337 31.969 31.700 -0.114 0.000 0.771 216 E N -1.202 118.826 120.200 -0.287 0.000 2.482 216 E HA -0.006 4.358 4.350 0.023 0.000 0.196 216 E C 0.513 177.059 176.600 -0.089 0.000 1.047 216 E CA -0.217 56.075 56.400 -0.181 0.000 0.869 216 E CB -0.645 28.942 29.700 -0.189 0.000 0.836 216 E HN 0.130 nan 8.360 nan 0.000 0.520 217 L N 1.185 122.405 121.223 -0.005 0.000 2.747 217 L HA -0.068 4.286 4.340 0.023 0.000 0.286 217 L C 1.175 177.719 176.870 -0.543 0.000 1.216 217 L CA 1.530 56.279 54.840 -0.151 0.000 0.930 217 L CB -0.340 41.622 42.059 -0.162 0.000 1.216 217 L HN 0.367 nan 8.230 nan 0.000 0.486 218 G N 2.045 110.406 108.800 -0.731 0.000 2.225 218 G HA2 -0.319 3.654 3.960 0.023 0.000 0.267 218 G HA3 -0.319 3.654 3.960 0.023 0.000 0.267 218 G C 0.394 174.991 174.900 -0.506 0.000 1.024 218 G CA 0.839 45.246 45.100 -1.155 0.000 0.784 218 G HN 1.116 nan 8.290 nan 0.000 0.507 219 T N -4.166 110.242 114.554 -0.243 0.000 2.893 219 T HA 0.618 4.981 4.350 0.023 0.000 0.281 219 T C 0.669 175.351 174.700 -0.031 0.000 1.027 219 T CA 0.359 62.406 62.100 -0.088 0.000 0.953 219 T CB 1.321 70.153 68.868 -0.061 0.000 1.434 219 T HN -0.170 nan 8.240 nan 0.000 0.597 220 D N -0.308 120.093 120.400 0.001 0.000 2.339 220 D HA 0.353 5.007 4.640 0.023 0.000 0.217 220 D C 1.832 178.139 176.300 0.012 0.000 1.050 220 D CA 0.374 54.384 54.000 0.017 0.000 0.856 220 D CB -0.199 40.617 40.800 0.027 0.000 0.922 220 D HN 0.639 nan 8.370 nan 0.000 0.518 221 A N 0.182 123.001 122.820 -0.002 0.000 2.169 221 A HA -0.042 4.291 4.320 0.023 0.000 0.212 221 A C 0.893 178.486 177.584 0.014 0.000 1.153 221 A CA 0.029 52.064 52.037 -0.004 0.000 0.756 221 A CB -0.068 18.915 19.000 -0.028 0.000 0.813 221 A HN -0.040 nan 8.150 nan 0.000 0.471 222 D N 0.830 121.249 120.400 0.032 0.000 2.368 222 D HA 0.025 4.678 4.640 0.023 0.000 0.268 222 D C 1.559 177.927 176.300 0.113 0.000 1.298 222 D CA 0.105 54.172 54.000 0.112 0.000 0.938 222 D CB 0.662 41.534 40.800 0.120 0.000 1.101 222 D HN 0.354 nan 8.370 nan 0.000 0.509 223 K N 3.722 124.200 120.400 0.131 0.000 2.211 223 K HA -0.151 4.182 4.320 0.023 0.000 0.203 223 K C 0.420 177.073 176.600 0.088 0.000 1.050 223 K CA 1.247 57.590 56.287 0.093 0.000 0.945 223 K CB 0.091 32.641 32.500 0.084 0.000 0.732 223 K HN 0.516 nan 8.250 nan 0.000 0.451 224 E N 0.946 121.230 120.200 0.141 0.000 2.474 224 E HA 0.021 4.384 4.350 0.023 0.000 0.195 224 E C -0.553 176.049 176.600 0.004 0.000 1.039 224 E CA -0.207 56.240 56.400 0.079 0.000 0.881 224 E CB 0.153 29.931 29.700 0.130 0.000 0.970 224 E HN 0.293 nan 8.360 nan 0.000 0.486 225 Q N -0.763 119.082 119.800 0.076 0.000 2.453 225 Q HA -0.198 4.155 4.340 0.023 0.000 0.330 225 Q C -0.523 175.474 176.000 -0.006 0.000 1.417 225 Q CA 0.188 56.008 55.803 0.028 0.000 0.902 225 Q CB -1.763 26.963 28.738 -0.021 0.000 1.154 225 Q HN 0.502 nan 8.270 nan 0.000 0.395 226 W N 0.142 121.418 121.300 -0.041 0.000 3.077 226 W HA 0.021 4.694 4.660 0.021 0.000 0.245 226 W C 1.912 178.550 176.519 0.198 0.000 1.316 226 W CA 0.392 57.757 57.345 0.033 0.000 1.537 226 W CB 0.236 29.670 29.460 -0.042 0.000 1.131 226 W HN 0.251 nan 8.180 nan 0.000 0.695 227 K N -0.091 120.471 120.400 0.271 0.000 2.103 227 K HA -0.156 4.178 4.320 0.023 0.000 0.204 227 K C 1.936 178.740 176.600 0.340 0.000 1.052 227 K CA 0.862 57.389 56.287 0.400 0.000 0.945 227 K CB -0.068 32.579 32.500 0.245 0.000 0.722 227 K HN 0.064 nan 8.250 nan 0.000 0.443 228 Q N 0.499 120.401 119.800 0.170 0.000 2.234 228 Q HA -0.105 4.249 4.340 0.023 0.000 0.206 228 Q C 2.100 178.161 176.000 0.100 0.000 0.980 228 Q CA 0.843 56.699 55.803 0.089 0.000 0.869 228 Q CB -0.291 28.447 28.738 -0.000 0.000 0.912 228 Q HN 0.120 nan 8.270 nan 0.000 0.436 229 V N 0.039 120.045 119.914 0.154 0.000 2.358 229 V HA -0.245 3.889 4.120 0.023 0.000 0.246 229 V C 2.253 178.549 176.094 0.337 0.000 1.047 229 V CA 2.073 64.455 62.300 0.136 0.000 1.035 229 V CB -0.643 31.194 31.823 0.023 0.000 0.658 229 V HN 0.389 nan 8.190 nan 0.000 0.452 230 H N 1.138 120.480 119.070 0.452 0.000 2.326 230 H HA -0.172 4.397 4.556 0.022 0.000 0.301 230 H C 2.191 177.648 175.328 0.214 0.000 1.081 230 H CA 2.304 58.573 56.048 0.368 0.000 1.334 230 H CB -0.197 29.759 29.762 0.322 0.000 1.385 230 H HN 0.322 nan 8.280 nan 0.000 0.504 231 K N 0.382 120.818 120.400 0.060 0.000 2.089 231 K HA -0.209 4.125 4.320 0.023 0.000 0.210 231 K C 2.371 178.952 176.600 -0.032 0.000 1.048 231 K CA 2.005 58.252 56.287 -0.067 0.000 0.926 231 K CB -0.140 32.377 32.500 0.029 0.000 0.714 231 K HN 0.494 nan 8.250 nan 0.000 0.448 232 Q N -0.419 119.400 119.800 0.032 0.000 2.119 232 Q HA -0.116 4.237 4.340 0.023 0.000 0.201 232 Q C 2.062 178.089 176.000 0.046 0.000 0.972 232 Q CA 1.560 57.381 55.803 0.030 0.000 0.847 232 Q CB 0.035 28.786 28.738 0.023 0.000 0.903 232 Q HN 0.182 nan 8.270 nan 0.000 0.433 233 V N 0.206 120.173 119.914 0.089 0.000 2.255 233 V HA -0.284 3.850 4.120 0.023 0.000 0.247 233 V C 2.300 178.406 176.094 0.020 0.000 1.051 233 V CA 1.666 64.032 62.300 0.110 0.000 1.018 233 V CB -0.682 31.289 31.823 0.247 0.000 0.641 233 V HN 0.196 nan 8.190 nan 0.000 0.445 234 V N 0.242 120.100 119.914 -0.093 0.000 2.278 234 V HA -0.308 3.826 4.120 0.023 0.000 0.251 234 V C 1.943 178.004 176.094 -0.056 0.000 1.062 234 V CA 2.437 64.656 62.300 -0.135 0.000 1.038 234 V CB -0.608 31.058 31.823 -0.261 0.000 0.646 234 V HN 0.584 nan 8.190 nan 0.000 0.447 235 D N -0.914 119.478 120.400 -0.014 0.000 2.339 235 D HA 0.031 4.684 4.640 0.023 0.000 0.217 235 D C 2.153 178.505 176.300 0.088 0.000 1.050 235 D CA 0.920 54.953 54.000 0.054 0.000 0.856 235 D CB 0.218 41.057 40.800 0.065 0.000 0.922 235 D HN 0.612 nan 8.370 nan 0.000 0.518 236 S N -0.061 115.672 115.700 0.055 0.000 2.395 236 S HA -0.022 4.461 4.470 0.023 0.000 0.225 236 S C 2.193 176.824 174.600 0.051 0.000 1.027 236 S CA 0.691 58.920 58.200 0.049 0.000 0.965 236 S CB -0.118 63.114 63.200 0.053 0.000 0.812 236 S HN 0.159 nan 8.310 nan 0.000 0.482 237 A N 1.266 124.125 122.820 0.066 0.000 1.908 237 A HA -0.099 4.235 4.320 0.023 0.000 0.218 237 A C 2.095 179.747 177.584 0.114 0.000 1.181 237 A CA 1.745 53.826 52.037 0.074 0.000 0.627 237 A CB -1.346 17.691 19.000 0.062 0.000 0.818 237 A HN 0.631 nan 8.150 nan 0.000 0.445 238 Y N 0.845 121.133 120.300 -0.019 0.000 2.274 238 Y HA -0.138 4.425 4.550 0.022 0.000 0.290 238 Y C 2.144 178.033 175.900 -0.018 0.000 1.145 238 Y CA 1.854 59.943 58.100 -0.018 0.000 1.203 238 Y CB -0.043 38.404 38.460 -0.023 0.000 0.984 238 Y HN 0.368 nan 8.280 nan 0.000 0.533 239 E N -0.819 119.299 120.200 -0.137 0.000 2.086 239 E HA -0.067 4.297 4.350 0.023 0.000 0.190 239 E C 2.509 179.008 176.600 -0.168 0.000 0.975 239 E CA 1.124 57.384 56.400 -0.234 0.000 0.813 239 E CB -0.657 28.975 29.700 -0.112 0.000 0.768 239 E HN 0.366 nan 8.360 nan 0.000 0.457 240 V N 2.170 122.029 119.914 -0.091 0.000 2.261 240 V HA -0.241 3.892 4.120 0.023 0.000 0.246 240 V C 2.499 178.520 176.094 -0.122 0.000 1.047 240 V CA 1.477 63.721 62.300 -0.093 0.000 1.015 240 V CB -0.562 31.224 31.823 -0.061 0.000 0.642 240 V HN 0.178 nan 8.190 nan 0.000 0.446 241 I N -0.198 120.323 120.570 -0.082 0.000 2.185 241 I HA -0.359 3.825 4.170 0.023 0.000 0.246 241 I C 2.566 178.631 176.117 -0.087 0.000 1.088 241 I CA 2.023 63.290 61.300 -0.054 0.000 1.347 241 I CB -0.464 37.565 38.000 0.048 0.000 1.041 241 I HN 0.266 nan 8.210 nan 0.000 0.415 242 K N 0.174 120.473 120.400 -0.169 0.000 2.211 242 K HA -0.150 4.184 4.320 0.023 0.000 0.203 242 K C 1.925 178.437 176.600 -0.146 0.000 1.050 242 K CA 0.996 57.165 56.287 -0.197 0.000 0.945 242 K CB 0.190 32.450 32.500 -0.400 0.000 0.732 242 K HN 0.116 nan 8.250 nan 0.000 0.451 243 L N 0.758 121.894 121.223 -0.145 0.000 2.145 243 L HA -0.029 4.325 4.340 0.023 0.000 0.201 243 L C 1.655 178.458 176.870 -0.113 0.000 1.075 243 L CA 1.758 56.529 54.840 -0.116 0.000 0.773 243 L CB -0.172 41.821 42.059 -0.111 0.000 0.936 243 L HN 0.155 nan 8.230 nan 0.000 0.451 244 K N -2.628 117.676 120.400 -0.160 0.000 2.438 244 K HA 0.486 4.820 4.320 0.023 0.000 0.206 244 K C 1.059 177.485 176.600 -0.291 0.000 1.081 244 K CA 0.695 56.850 56.287 -0.220 0.000 1.053 244 K CB 0.893 33.214 32.500 -0.298 0.000 0.908 244 K HN 0.095 nan 8.250 nan 0.000 0.556 245 G N 0.821 109.513 108.800 -0.179 0.000 2.259 245 G HA2 -0.242 3.731 3.960 0.023 0.000 0.217 245 G HA3 -0.242 3.731 3.960 0.023 0.000 0.217 245 G C -0.216 174.753 174.900 0.116 0.000 1.001 245 G CA 0.213 45.315 45.100 0.005 0.000 0.627 245 G HN 0.519 nan 8.290 nan 0.000 0.501 246 Y N -1.554 118.729 120.300 -0.029 0.000 2.774 246 Y HA 0.640 5.202 4.550 0.021 0.000 0.346 246 Y C -0.380 175.489 175.900 -0.051 0.000 1.222 246 Y CA -0.619 57.460 58.100 -0.036 0.000 1.088 246 Y CB 0.384 38.811 38.460 -0.055 0.000 1.354 246 Y HN 0.811 nan 8.280 nan 0.000 0.455 247 T N -1.589 113.024 114.554 0.099 0.000 2.888 247 T HA 0.644 5.007 4.350 0.023 0.000 0.284 247 T C 0.101 174.844 174.700 0.072 0.000 1.017 247 T CA 0.180 62.287 62.100 0.012 0.000 1.022 247 T CB 1.827 70.710 68.868 0.025 0.000 1.013 247 T HN 1.399 nan 8.240 nan 0.000 0.465 248 T N -1.736 112.763 114.554 -0.092 0.000 3.340 248 T HA 0.148 4.511 4.350 0.023 0.000 0.272 248 T C 1.153 175.724 174.700 -0.215 0.000 0.965 248 T CA -0.404 61.554 62.100 -0.236 0.000 1.040 248 T CB -0.554 68.030 68.868 -0.474 0.000 1.183 248 T HN 0.673 nan 8.240 nan 0.000 0.478 249 W N 2.315 123.643 121.300 0.047 0.000 2.441 249 W HA 0.482 5.156 4.660 0.024 0.000 0.302 249 W C 3.057 179.579 176.519 0.005 0.000 1.191 249 W CA 0.338 57.694 57.345 0.018 0.000 1.327 249 W CB -0.348 29.109 29.460 -0.005 0.000 1.128 249 W HN 0.395 nan 8.180 nan 0.000 0.522 250 A N 0.632 123.590 122.820 0.229 0.000 1.883 250 A HA -0.227 4.106 4.320 0.023 0.000 0.217 250 A C 1.916 179.554 177.584 0.090 0.000 1.186 250 A CA 1.916 54.026 52.037 0.121 0.000 0.624 250 A CB -1.011 18.034 19.000 0.075 0.000 0.822 250 A HN 0.278 nan 8.150 nan 0.000 0.444 251 I N 0.215 120.828 120.570 0.072 0.000 2.226 251 I HA -0.104 4.080 4.170 0.023 0.000 0.245 251 I C 2.303 178.448 176.117 0.046 0.000 1.100 251 I CA 1.656 62.983 61.300 0.046 0.000 1.374 251 I CB -0.777 37.241 38.000 0.030 0.000 1.057 251 I HN 0.226 nan 8.210 nan 0.000 0.413 252 G N 0.642 109.481 108.800 0.064 0.000 2.476 252 G HA2 -0.267 3.706 3.960 0.023 0.000 0.218 252 G HA3 -0.267 3.706 3.960 0.023 0.000 0.218 252 G C 1.684 176.636 174.900 0.086 0.000 1.164 252 G CA 1.428 46.575 45.100 0.078 0.000 0.768 252 G HN 0.474 nan 8.290 nan 0.000 0.560 253 L N 0.703 121.988 121.223 0.103 0.000 2.044 253 L HA -0.022 4.331 4.340 0.023 0.000 0.205 253 L C 3.207 180.114 176.870 0.061 0.000 1.075 253 L CA 1.354 56.245 54.840 0.085 0.000 0.747 253 L CB -0.418 41.692 42.059 0.085 0.000 0.903 253 L HN 0.406 nan 8.230 nan 0.000 0.435 254 S N -0.571 115.162 115.700 0.055 0.000 2.399 254 S HA -0.135 4.349 4.470 0.023 0.000 0.231 254 S C 1.899 176.510 174.600 0.018 0.000 1.022 254 S CA 1.315 59.539 58.200 0.040 0.000 0.983 254 S CB -0.244 62.977 63.200 0.035 0.000 0.803 254 S HN 0.171 nan 8.310 nan 0.000 0.480 255 V N 1.871 121.796 119.914 0.018 0.000 2.488 255 V HA 0.066 4.199 4.120 0.023 0.000 0.246 255 V C 3.043 179.141 176.094 0.006 0.000 1.046 255 V CA 1.296 63.598 62.300 0.003 0.000 1.053 255 V CB -1.246 30.581 31.823 0.008 0.000 0.679 255 V HN 0.645 nan 8.190 nan 0.000 0.458 256 A N 0.045 122.881 122.820 0.026 0.000 1.940 256 A HA -0.326 4.008 4.320 0.023 0.000 0.219 256 A C 2.009 179.608 177.584 0.025 0.000 1.176 256 A CA 2.317 54.372 52.037 0.031 0.000 0.631 256 A CB -0.667 18.360 19.000 0.047 0.000 0.814 256 A HN 0.575 nan 8.150 nan 0.000 0.446 257 D N -0.136 120.281 120.400 0.028 0.000 2.104 257 D HA -0.129 4.525 4.640 0.023 0.000 0.194 257 D C 1.878 178.161 176.300 -0.029 0.000 0.994 257 D CA 1.311 55.335 54.000 0.039 0.000 0.830 257 D CB -0.226 40.615 40.800 0.068 0.000 0.959 257 D HN 0.427 nan 8.370 nan 0.000 0.452 258 L N 0.002 121.156 121.223 -0.116 0.000 2.046 258 L HA -0.130 4.224 4.340 0.023 0.000 0.208 258 L C 2.584 179.391 176.870 -0.106 0.000 1.077 258 L CA 1.128 55.823 54.840 -0.242 0.000 0.747 258 L CB -0.567 41.378 42.059 -0.190 0.000 0.896 258 L HN 0.054 nan 8.230 nan 0.000 0.432 259 A N -0.336 122.461 122.820 -0.038 0.000 1.940 259 A HA -0.266 4.067 4.320 0.023 0.000 0.219 259 A C 2.248 179.841 177.584 0.016 0.000 1.176 259 A CA 1.862 53.898 52.037 -0.001 0.000 0.631 259 A CB -0.500 18.508 19.000 0.013 0.000 0.814 259 A HN 0.480 nan 8.150 nan 0.000 0.446 260 E N 0.050 120.265 120.200 0.024 0.000 2.023 260 E HA -0.175 4.189 4.350 0.023 0.000 0.196 260 E C 2.221 178.857 176.600 0.060 0.000 1.003 260 E CA 1.553 57.980 56.400 0.047 0.000 0.809 260 E CB -0.126 29.611 29.700 0.061 0.000 0.755 260 E HN 0.584 nan 8.360 nan 0.000 0.449 261 S N 0.654 116.403 115.700 0.081 0.000 2.374 261 S HA -0.205 4.279 4.470 0.023 0.000 0.227 261 S C 1.995 176.637 174.600 0.069 0.000 1.037 261 S CA 1.429 59.696 58.200 0.111 0.000 1.024 261 S CB -0.338 62.987 63.200 0.208 0.000 0.861 261 S HN 0.294 nan 8.310 nan 0.000 0.456 262 I N 1.058 121.651 120.570 0.040 0.000 2.202 262 I HA -0.162 4.021 4.170 0.023 0.000 0.242 262 I C 2.279 178.418 176.117 0.038 0.000 1.091 262 I CA 1.029 62.351 61.300 0.038 0.000 1.368 262 I CB -0.328 37.689 38.000 0.030 0.000 1.058 262 I HN 0.271 nan 8.210 nan 0.000 0.410 263 M N 0.197 119.819 119.600 0.036 0.000 2.394 263 M HA -0.081 4.413 4.480 0.023 0.000 0.264 263 M C 1.495 177.815 176.300 0.034 0.000 1.073 263 M CA 1.552 56.872 55.300 0.033 0.000 1.111 263 M CB -0.828 31.791 32.600 0.032 0.000 1.401 263 M HN 0.150 nan 8.290 nan 0.000 0.448 264 K N -0.216 120.208 120.400 0.039 0.000 2.414 264 K HA 0.115 4.449 4.320 0.023 0.000 0.204 264 K C 0.088 176.712 176.600 0.040 0.000 1.026 264 K CA -0.229 56.081 56.287 0.039 0.000 1.108 264 K CB 0.184 32.709 32.500 0.043 0.000 0.855 264 K HN 0.084 nan 8.250 nan 0.000 0.517 265 N N 1.448 120.173 118.700 0.041 0.000 2.699 265 N HA -0.194 4.560 4.740 0.023 0.000 0.256 265 N C 0.154 175.694 175.510 0.049 0.000 0.993 265 N CA 0.158 53.233 53.050 0.042 0.000 0.759 265 N CB -0.716 37.789 38.487 0.030 0.000 0.906 265 N HN 0.113 nan 8.380 nan 0.000 0.541 266 L N 0.447 121.710 121.223 0.066 0.000 2.179 266 L HA 0.173 4.527 4.340 0.023 0.000 0.208 266 L C 1.286 178.197 176.870 0.067 0.000 1.096 266 L CA 1.297 56.178 54.840 0.069 0.000 0.779 266 L CB -0.349 41.764 42.059 0.090 0.000 0.922 266 L HN 0.427 nan 8.230 nan 0.000 0.443 267 R N -0.201 120.347 120.500 0.080 0.000 3.423 267 R HA -0.185 4.169 4.340 0.023 0.000 0.271 267 R C 0.021 176.363 176.300 0.070 0.000 1.093 267 R CA 0.259 56.403 56.100 0.074 0.000 0.730 267 R CB -1.770 28.558 30.300 0.048 0.000 1.190 267 R HN 0.327 nan 8.270 nan 0.000 0.437 268 R N 0.020 120.575 120.500 0.092 0.000 2.528 268 R HA 0.418 4.772 4.340 0.023 0.000 0.271 268 R C 0.256 176.551 176.300 -0.009 0.000 1.056 268 R CA -0.659 55.445 56.100 0.008 0.000 1.117 268 R CB 1.132 31.391 30.300 -0.067 0.000 1.085 268 R HN -0.112 nan 8.270 nan 0.000 0.530 269 V N 3.676 123.563 119.914 -0.046 0.000 2.406 269 V HA 0.192 4.326 4.120 0.023 0.000 0.272 269 V C 0.003 176.126 176.094 0.048 0.000 1.043 269 V CA -0.167 62.167 62.300 0.057 0.000 0.915 269 V CB 0.745 32.623 31.823 0.091 0.000 0.988 269 V HN 0.628 nan 8.190 nan 0.000 0.466 270 H N 5.796 125.024 119.070 0.262 0.000 2.690 270 H HA 0.372 4.940 4.556 0.019 0.000 0.368 270 H C -2.537 172.970 175.328 0.299 0.000 1.150 270 H CA -2.162 54.029 56.048 0.238 0.000 1.174 270 H CB 2.607 32.443 29.762 0.123 0.000 1.684 270 H HN 0.338 nan 8.280 nan 0.000 0.538 271 P HA 0.129 nan 4.420 nan 0.000 0.260 271 P C -0.244 177.165 177.300 0.180 0.000 1.651 271 P CA 0.203 63.494 63.100 0.319 0.000 1.139 271 P CB -0.607 31.233 31.700 0.234 0.000 1.756 272 I N -0.647 120.020 120.570 0.160 0.000 2.957 272 I HA 0.654 4.838 4.170 0.023 0.000 0.310 272 I C -0.056 176.117 176.117 0.093 0.000 1.063 272 I CA -1.420 59.945 61.300 0.108 0.000 1.033 272 I CB 2.343 40.402 38.000 0.099 0.000 1.230 272 I HN 0.006 nan 8.210 nan 0.000 0.447 273 S N 1.500 117.263 115.700 0.105 0.000 2.508 273 S HA 0.694 5.178 4.470 0.023 0.000 0.284 273 S C -0.280 174.438 174.600 0.197 0.000 1.192 273 S CA -0.456 57.827 58.200 0.137 0.000 1.070 273 S CB 1.581 64.885 63.200 0.173 0.000 1.004 273 S HN 0.881 nan 8.310 nan 0.000 0.493 274 T N 2.096 116.655 114.554 0.008 0.000 2.812 274 T HA 0.474 4.837 4.350 0.023 0.000 0.294 274 T C -1.117 173.083 174.700 -0.834 0.000 1.159 274 T CA -0.795 61.144 62.100 -0.269 0.000 1.008 274 T CB 1.354 70.128 68.868 -0.157 0.000 1.289 274 T HN 0.719 nan 8.240 nan 0.000 0.514 275 M N 4.350 123.258 119.600 -1.153 0.000 2.201 275 M HA 0.264 4.757 4.480 0.023 0.000 0.345 275 M C -0.347 175.595 176.300 -0.598 0.000 1.352 275 M CA -0.676 53.821 55.300 -1.338 0.000 1.218 275 M CB -0.094 31.667 32.600 -1.398 0.000 1.512 275 M HN 0.531 nan 8.290 nan 0.000 0.447 276 L N 3.533 124.511 121.223 -0.409 0.000 2.965 276 L HA 0.438 4.792 4.340 0.023 0.000 0.254 276 L C 0.269 177.069 176.870 -0.117 0.000 1.220 276 L CA -0.408 54.316 54.840 -0.194 0.000 1.023 276 L CB -1.548 40.456 42.059 -0.092 0.000 1.355 276 L HN 0.536 nan 8.230 nan 0.000 0.545 277 K N 1.501 121.813 120.400 -0.148 0.000 2.504 277 K HA 0.310 4.643 4.320 0.023 0.000 0.278 277 K C 1.317 177.875 176.600 -0.070 0.000 1.025 277 K CA 1.471 57.699 56.287 -0.099 0.000 1.093 277 K CB -0.094 32.348 32.500 -0.097 0.000 0.873 277 K HN 0.592 nan 8.250 nan 0.000 0.483 278 G N 2.406 111.175 108.800 -0.052 0.000 2.213 278 G HA2 -0.189 3.784 3.960 0.023 0.000 0.226 278 G HA3 -0.189 3.784 3.960 0.023 0.000 0.226 278 G C -0.724 174.150 174.900 -0.044 0.000 0.992 278 G CA 0.039 45.113 45.100 -0.044 0.000 0.632 278 G HN 0.449 nan 8.290 nan 0.000 0.511 279 L N -1.737 119.474 121.223 -0.021 0.000 2.327 279 L HA 0.767 5.120 4.340 0.023 0.000 0.258 279 L C 0.897 177.812 176.870 0.074 0.000 1.024 279 L CA -1.304 53.521 54.840 -0.025 0.000 0.825 279 L CB 0.843 42.918 42.059 0.027 0.000 1.386 279 L HN 0.302 nan 8.230 nan 0.000 0.417 280 Y N 1.431 121.698 120.300 -0.054 0.000 3.515 280 Y HA -0.129 4.435 4.550 0.022 0.000 0.214 280 Y C 1.477 177.353 175.900 -0.039 0.000 1.166 280 Y CA 1.362 59.435 58.100 -0.045 0.000 1.435 280 Y CB -1.593 36.841 38.460 -0.042 0.000 1.414 280 Y HN 0.883 nan 8.280 nan 0.000 0.608 281 G N -0.995 107.826 108.800 0.035 0.000 2.176 281 G HA2 -0.312 3.662 3.960 0.023 0.000 0.253 281 G HA3 -0.312 3.662 3.960 0.023 0.000 0.253 281 G C 0.034 174.938 174.900 0.006 0.000 0.979 281 G CA 0.005 45.114 45.100 0.016 0.000 0.641 281 G HN 0.466 nan 8.290 nan 0.000 0.530 282 I N 0.517 121.093 120.570 0.010 0.000 2.412 282 I HA 0.442 4.626 4.170 0.023 0.000 0.296 282 I C 1.010 177.094 176.117 -0.055 0.000 0.987 282 I CA -0.877 60.412 61.300 -0.017 0.000 1.180 282 I CB 1.662 39.659 38.000 -0.004 0.000 1.340 282 I HN -0.098 nan 8.210 nan 0.000 0.455 283 K N 3.865 124.212 120.400 -0.089 0.000 2.440 283 K HA 0.290 4.623 4.320 0.023 0.000 0.207 283 K C -0.049 176.421 176.600 -0.216 0.000 1.112 283 K CA -0.071 56.142 56.287 -0.122 0.000 1.036 283 K CB 0.800 33.234 32.500 -0.110 0.000 0.935 283 K HN 0.450 nan 8.250 nan 0.000 0.564 284 E N 1.599 121.633 120.200 -0.277 0.000 2.250 284 E HA 0.135 4.498 4.350 0.023 0.000 0.265 284 E C -0.520 175.892 176.600 -0.313 0.000 1.033 284 E CA -0.376 55.711 56.400 -0.522 0.000 0.888 284 E CB 0.779 30.076 29.700 -0.673 0.000 1.151 284 E HN -0.047 nan 8.360 nan 0.000 0.412 285 D N 1.500 121.713 120.400 -0.311 0.000 2.545 285 D HA 0.096 4.750 4.640 0.023 0.000 0.227 285 D C -0.080 176.350 176.300 0.217 0.000 1.150 285 D CA 0.118 54.182 54.000 0.107 0.000 1.046 285 D CB -0.313 40.827 40.800 0.568 0.000 1.098 285 D HN 0.121 nan 8.370 nan 0.000 0.502 286 V N -1.496 118.463 119.914 0.076 0.000 2.769 286 V HA 0.598 4.732 4.120 0.023 0.000 0.312 286 V C -0.269 175.884 176.094 0.097 0.000 1.058 286 V CA -1.065 61.326 62.300 0.152 0.000 0.952 286 V CB 1.560 33.441 31.823 0.097 0.000 1.019 286 V HN 0.029 nan 8.190 nan 0.000 0.445 287 F N 3.782 123.747 119.950 0.026 0.000 2.391 287 F HA 0.754 5.294 4.527 0.022 0.000 0.359 287 F C 0.054 175.856 175.800 0.003 0.000 1.122 287 F CA -0.305 57.697 58.000 0.004 0.000 1.120 287 F CB 1.297 40.323 39.000 0.043 0.000 1.142 287 F HN 0.356 nan 8.300 nan 0.000 0.483 288 L N 1.776 123.021 121.223 0.036 0.000 2.350 288 L HA 0.465 4.819 4.340 0.023 0.000 0.260 288 L C -0.277 176.584 176.870 -0.016 0.000 1.015 288 L CA -1.022 53.833 54.840 0.025 0.000 0.821 288 L CB 2.210 44.253 42.059 -0.028 0.000 1.370 288 L HN 0.323 nan 8.230 nan 0.000 0.416 289 S N 0.681 116.384 115.700 0.005 0.000 2.531 289 S HA 0.516 5.000 4.470 0.023 0.000 0.279 289 S C -0.367 174.195 174.600 -0.064 0.000 1.305 289 S CA -0.324 57.880 58.200 0.006 0.000 1.058 289 S CB 1.011 64.240 63.200 0.048 0.000 0.899 289 S HN 0.324 nan 8.310 nan 0.000 0.493 290 V N 4.883 124.773 119.914 -0.041 0.000 3.178 290 V HA 0.416 4.549 4.120 0.023 0.000 0.302 290 V C -2.594 173.524 176.094 0.041 0.000 1.262 290 V CA -2.239 60.000 62.300 -0.101 0.000 1.030 290 V CB 2.659 34.345 31.823 -0.228 0.000 1.074 290 V HN 0.553 nan 8.190 nan 0.000 0.438 291 P HA 0.242 nan 4.420 nan 0.000 0.265 291 P C -1.060 176.276 177.300 0.060 0.000 1.222 291 P CA 0.042 63.170 63.100 0.047 0.000 0.767 291 P CB 0.064 31.579 31.700 -0.308 0.000 0.801 292 C N 3.921 123.300 119.300 0.132 0.000 2.456 292 C HA 0.396 4.869 4.460 0.023 0.000 0.325 292 C C 0.247 175.315 174.990 0.130 0.000 1.217 292 C CA -0.598 58.485 59.018 0.108 0.000 1.687 292 C CB 1.739 29.545 27.740 0.110 0.000 2.270 292 C HN 0.309 nan 8.230 nan 0.000 0.499 293 V N 4.299 124.267 119.914 0.090 0.000 2.432 293 V HA 0.368 4.501 4.120 0.023 0.000 0.271 293 V C -0.137 176.024 176.094 0.113 0.000 1.046 293 V CA -0.107 62.249 62.300 0.093 0.000 0.945 293 V CB 0.928 32.783 31.823 0.054 0.000 0.992 293 V HN 0.635 nan 8.190 nan 0.000 0.471 294 L N 5.206 126.526 121.223 0.162 0.000 2.362 294 L HA 1.006 5.360 4.340 0.023 0.000 0.275 294 L C 0.208 177.150 176.870 0.119 0.000 0.998 294 L CA 0.583 55.512 54.840 0.148 0.000 0.820 294 L CB 1.670 43.845 42.059 0.193 0.000 1.270 294 L HN 0.745 nan 8.230 nan 0.000 0.415 295 G N 2.617 111.465 108.800 0.080 0.000 2.664 295 G HA2 0.165 4.139 3.960 0.023 0.000 0.303 295 G HA3 0.165 4.139 3.960 0.023 0.000 0.303 295 G C -0.506 174.422 174.900 0.046 0.000 1.243 295 G CA 0.252 45.390 45.100 0.063 0.000 0.826 295 G HN 0.633 nan 8.290 nan 0.000 0.498 296 Q N -0.776 119.044 119.800 0.034 0.000 2.436 296 Q HA 0.063 4.416 4.340 0.023 0.000 0.209 296 Q C 0.440 176.450 176.000 0.017 0.000 0.965 296 Q CA 1.408 57.226 55.803 0.025 0.000 0.910 296 Q CB -0.179 28.569 28.738 0.017 0.000 0.980 296 Q HN 0.513 nan 8.270 nan 0.000 0.491 297 N N 0.343 119.054 118.700 0.018 0.000 2.328 297 N HA 0.274 5.028 4.740 0.023 0.000 0.247 297 N C 0.082 175.610 175.510 0.031 0.000 1.165 297 N CA 0.101 53.159 53.050 0.013 0.000 0.873 297 N CB 1.284 39.774 38.487 0.005 0.000 1.125 297 N HN 0.443 nan 8.380 nan 0.000 0.513 298 G N 1.412 110.239 108.800 0.045 0.000 2.498 298 G HA2 -0.291 3.682 3.960 0.023 0.000 0.245 298 G HA3 -0.291 3.682 3.960 0.023 0.000 0.245 298 G C -0.355 174.582 174.900 0.061 0.000 1.204 298 G CA -0.665 44.472 45.100 0.061 0.000 0.933 298 G HN 0.157 nan 8.290 nan 0.000 0.574 299 I N 2.297 122.905 120.570 0.063 0.000 2.337 299 I HA 0.367 4.551 4.170 0.023 0.000 0.291 299 I C 1.412 177.552 176.117 0.039 0.000 1.046 299 I CA 0.571 61.905 61.300 0.056 0.000 1.324 299 I CB 1.581 39.611 38.000 0.050 0.000 1.409 299 I HN 0.646 nan 8.210 nan 0.000 0.494 300 S N 2.243 117.965 115.700 0.037 0.000 2.526 300 S HA 0.328 4.812 4.470 0.023 0.000 0.220 300 S C -0.087 174.522 174.600 0.016 0.000 1.017 300 S CA -0.396 57.819 58.200 0.024 0.000 0.930 300 S CB 0.083 63.297 63.200 0.023 0.000 0.856 300 S HN 0.640 nan 8.310 nan 0.000 0.497 301 D N -0.459 119.953 120.400 0.019 0.000 2.615 301 D HA 0.656 5.310 4.640 0.023 0.000 0.267 301 D C -1.741 174.568 176.300 0.014 0.000 1.236 301 D CA -0.546 53.459 54.000 0.008 0.000 0.839 301 D CB 1.950 42.752 40.800 0.003 0.000 1.380 301 D HN -0.003 nan 8.370 nan 0.000 0.433 302 V N 0.959 120.878 119.914 0.008 0.000 2.686 302 V HA 0.414 4.548 4.120 0.023 0.000 0.306 302 V C -0.444 175.654 176.094 0.007 0.000 1.065 302 V CA -0.765 61.549 62.300 0.023 0.000 0.894 302 V CB 2.031 33.880 31.823 0.043 0.000 1.004 302 V HN 0.436 nan 8.190 nan 0.000 0.424 303 V N 4.578 124.490 119.914 -0.003 0.000 2.732 303 V HA 0.309 4.443 4.120 0.023 0.000 0.297 303 V C 0.331 176.420 176.094 -0.008 0.000 1.060 303 V CA -0.554 61.719 62.300 -0.045 0.000 1.038 303 V CB 1.444 33.198 31.823 -0.115 0.000 1.003 303 V HN 0.776 nan 8.190 nan 0.000 0.481 304 K N 3.260 123.620 120.400 -0.067 0.000 2.357 304 K HA 0.421 4.754 4.320 0.023 0.000 0.251 304 K C -0.759 175.784 176.600 -0.094 0.000 1.069 304 K CA -0.352 55.857 56.287 -0.130 0.000 0.994 304 K CB 1.214 33.592 32.500 -0.202 0.000 1.411 304 K HN 0.488 nan 8.250 nan 0.000 0.450 305 V N 1.886 121.822 119.914 0.036 0.000 2.843 305 V HA 0.008 4.142 4.120 0.023 0.000 0.305 305 V C 0.683 176.781 176.094 0.007 0.000 1.065 305 V CA -0.053 62.250 62.300 0.005 0.000 1.116 305 V CB 1.245 33.083 31.823 0.025 0.000 0.968 305 V HN 0.596 nan 8.190 nan 0.000 0.487 306 T N 6.360 120.899 114.554 -0.025 0.000 2.811 306 T HA 0.481 4.845 4.350 0.023 0.000 0.309 306 T C -0.162 174.546 174.700 0.014 0.000 1.005 306 T CA -0.095 61.992 62.100 -0.021 0.000 0.955 306 T CB -0.240 68.608 68.868 -0.032 0.000 0.970 306 T HN 0.335 nan 8.240 nan 0.000 0.496 307 L N 3.273 124.522 121.223 0.043 0.000 2.343 307 L HA 0.465 4.819 4.340 0.023 0.000 0.275 307 L C 1.606 178.504 176.870 0.046 0.000 1.056 307 L CA -1.064 53.813 54.840 0.062 0.000 0.804 307 L CB 1.138 43.262 42.059 0.108 0.000 1.203 307 L HN 0.619 nan 8.230 nan 0.000 0.440 308 T N -1.965 112.621 114.554 0.055 0.000 2.681 308 T HA -0.047 4.316 4.350 0.023 0.000 0.333 308 T C 1.215 175.935 174.700 0.034 0.000 1.049 308 T CA 0.198 62.326 62.100 0.046 0.000 1.002 308 T CB 0.801 69.707 68.868 0.064 0.000 1.161 308 T HN 0.600 nan 8.240 nan 0.000 0.519 309 S N -0.356 115.356 115.700 0.020 0.000 2.406 309 S HA -0.059 4.424 4.470 0.023 0.000 0.224 309 S C 1.842 176.430 174.600 -0.020 0.000 1.030 309 S CA 1.055 59.256 58.200 0.002 0.000 0.958 309 S CB -0.723 62.475 63.200 -0.004 0.000 0.811 309 S HN 0.783 nan 8.310 nan 0.000 0.489 310 E N 1.243 121.425 120.200 -0.030 0.000 2.072 310 E HA -0.107 4.256 4.350 0.023 0.000 0.191 310 E C 1.986 178.506 176.600 -0.133 0.000 0.985 310 E CA 1.264 57.591 56.400 -0.121 0.000 0.801 310 E CB -0.294 29.342 29.700 -0.107 0.000 0.750 310 E HN 0.602 nan 8.360 nan 0.000 0.452 311 E N 1.230 121.448 120.200 0.031 0.000 2.097 311 E HA -0.244 4.120 4.350 0.023 0.000 0.196 311 E C 2.035 178.685 176.600 0.084 0.000 1.000 311 E CA 1.595 58.070 56.400 0.125 0.000 0.804 311 E CB -0.181 29.586 29.700 0.111 0.000 0.740 311 E HN 0.486 nan 8.360 nan 0.000 0.454 312 E N 0.426 120.657 120.200 0.052 0.000 2.274 312 E HA -0.072 4.292 4.350 0.023 0.000 0.194 312 E C 1.884 178.501 176.600 0.028 0.000 0.996 312 E CA 0.835 57.271 56.400 0.060 0.000 0.840 312 E CB -0.016 29.724 29.700 0.065 0.000 0.772 312 E HN 0.195 nan 8.360 nan 0.000 0.491 313 A N 1.210 124.014 122.820 -0.027 0.000 2.021 313 A HA -0.040 4.294 4.320 0.023 0.000 0.216 313 A C 1.613 179.172 177.584 -0.042 0.000 1.163 313 A CA 0.827 52.830 52.037 -0.056 0.000 0.676 313 A CB -0.605 18.330 19.000 -0.109 0.000 0.818 313 A HN 0.264 nan 8.150 nan 0.000 0.453 314 H N -0.775 118.311 119.070 0.027 0.000 2.267 314 H HA -0.124 4.446 4.556 0.023 0.000 0.297 314 H C 1.835 177.172 175.328 0.014 0.000 1.080 314 H CA 1.506 57.568 56.048 0.023 0.000 1.278 314 H CB -0.095 29.680 29.762 0.020 0.000 1.365 314 H HN 0.328 nan 8.280 nan 0.000 0.489 315 L N 1.087 122.392 121.223 0.135 0.000 2.137 315 L HA -0.222 4.132 4.340 0.023 0.000 0.213 315 L C 2.207 179.107 176.870 0.051 0.000 1.085 315 L CA 1.701 56.576 54.840 0.059 0.000 0.760 315 L CB -0.499 41.575 42.059 0.024 0.000 0.893 315 L HN 0.247 nan 8.230 nan 0.000 0.434 316 K N -0.795 119.636 120.400 0.052 0.000 2.305 316 K HA -0.152 4.182 4.320 0.023 0.000 0.199 316 K C 2.144 178.770 176.600 0.044 0.000 1.047 316 K CA 0.690 57.000 56.287 0.038 0.000 0.976 316 K CB 0.222 32.737 32.500 0.025 0.000 0.765 316 K HN 0.185 nan 8.250 nan 0.000 0.474 317 K N -0.074 120.360 120.400 0.057 0.000 2.067 317 K HA 0.009 4.343 4.320 0.023 0.000 0.203 317 K C 1.924 178.564 176.600 0.067 0.000 1.048 317 K CA 1.251 57.576 56.287 0.063 0.000 0.954 317 K CB 0.093 32.640 32.500 0.079 0.000 0.737 317 K HN -0.030 nan 8.250 nan 0.000 0.444 318 S N 0.948 116.690 115.700 0.070 0.000 2.365 318 S HA -0.223 4.261 4.470 0.023 0.000 0.225 318 S C 2.064 176.703 174.600 0.065 0.000 1.039 318 S CA 1.414 59.651 58.200 0.061 0.000 1.033 318 S CB -0.476 62.756 63.200 0.054 0.000 0.887 318 S HN 0.525 nan 8.310 nan 0.000 0.447 319 A N 1.646 124.501 122.820 0.058 0.000 1.948 319 A HA -0.212 4.121 4.320 0.023 0.000 0.220 319 A C 1.870 179.515 177.584 0.102 0.000 1.177 319 A CA 2.020 54.095 52.037 0.064 0.000 0.636 319 A CB -0.784 18.234 19.000 0.029 0.000 0.815 319 A HN 0.385 nan 8.150 nan 0.000 0.449 320 D N -0.991 119.463 120.400 0.090 0.000 2.117 320 D HA -0.061 4.592 4.640 0.023 0.000 0.198 320 D C 2.129 178.507 176.300 0.130 0.000 0.982 320 D CA 1.799 55.869 54.000 0.116 0.000 0.828 320 D CB -0.363 40.484 40.800 0.079 0.000 0.967 320 D HN 0.425 nan 8.370 nan 0.000 0.464 321 T N 0.942 115.549 114.554 0.089 0.000 2.737 321 T HA -0.055 4.308 4.350 0.023 0.000 0.265 321 T C 1.922 176.654 174.700 0.054 0.000 1.038 321 T CA 0.354 62.491 62.100 0.061 0.000 1.144 321 T CB -0.101 68.794 68.868 0.046 0.000 0.866 321 T HN 0.050 nan 8.240 nan 0.000 0.434 322 L N 0.109 121.376 121.223 0.073 0.000 2.046 322 L HA -0.080 4.273 4.340 0.023 0.000 0.208 322 L C 2.262 179.162 176.870 0.049 0.000 1.077 322 L CA 1.678 56.550 54.840 0.054 0.000 0.747 322 L CB -1.224 40.882 42.059 0.078 0.000 0.896 322 L HN 0.583 nan 8.230 nan 0.000 0.432 323 W N 1.068 122.327 121.300 -0.069 0.000 2.402 323 W HA -0.113 4.560 4.660 0.022 0.000 0.286 323 W C 1.944 178.433 176.519 -0.050 0.000 1.221 323 W CA 1.181 58.478 57.345 -0.080 0.000 1.257 323 W CB -0.056 29.377 29.460 -0.045 0.000 1.120 323 W HN 0.205 nan 8.180 nan 0.000 0.551 324 G N 1.022 109.790 108.800 -0.053 0.000 2.422 324 G HA2 -0.222 3.752 3.960 0.023 0.000 0.218 324 G HA3 -0.222 3.752 3.960 0.023 0.000 0.218 324 G C 1.496 176.266 174.900 -0.216 0.000 1.140 324 G CA 1.004 46.024 45.100 -0.133 0.000 0.775 324 G HN 0.270 nan 8.290 nan 0.000 0.545 325 I N 0.121 120.583 120.570 -0.181 0.000 2.235 325 I HA -0.146 4.038 4.170 0.023 0.000 0.241 325 I C 2.996 178.966 176.117 -0.246 0.000 1.085 325 I CA 0.910 62.110 61.300 -0.167 0.000 1.378 325 I CB -0.354 37.587 38.000 -0.098 0.000 1.076 325 I HN 0.225 nan 8.210 nan 0.000 0.415 326 Q N 0.938 120.541 119.800 -0.328 0.000 2.096 326 Q HA -0.244 4.109 4.340 0.023 0.000 0.204 326 Q C 2.150 177.782 176.000 -0.613 0.000 0.982 326 Q CA 1.348 56.903 55.803 -0.413 0.000 0.850 326 Q CB -0.273 28.105 28.738 -0.600 0.000 0.901 326 Q HN 0.420 nan 8.270 nan 0.000 0.422 327 K N 0.721 120.545 120.400 -0.959 0.000 2.089 327 K HA -0.238 4.096 4.320 0.023 0.000 0.210 327 K C 1.924 178.281 176.600 -0.405 0.000 1.048 327 K CA 1.572 57.388 56.287 -0.785 0.000 0.926 327 K CB -0.036 32.086 32.500 -0.631 0.000 0.714 327 K HN 0.129 nan 8.250 nan 0.000 0.448 328 E N 0.485 120.488 120.200 -0.329 0.000 2.158 328 E HA 0.042 4.405 4.350 0.023 0.000 0.191 328 E C 0.485 176.939 176.600 -0.243 0.000 0.982 328 E CA 0.159 56.421 56.400 -0.231 0.000 0.823 328 E CB 0.058 29.651 29.700 -0.177 0.000 0.766 328 E HN 0.150 nan 8.360 nan 0.000 0.468 329 L N 0.698 121.751 121.223 -0.283 0.000 2.489 329 L HA -0.014 4.340 4.340 0.023 0.000 0.285 329 L C 0.368 176.897 176.870 -0.570 0.000 1.259 329 L CA 0.238 54.845 54.840 -0.388 0.000 0.828 329 L CB -0.011 41.823 42.059 -0.374 0.000 1.094 329 L HN 0.088 nan 8.230 nan 0.000 0.524 330 Q N 1.245 120.614 119.800 -0.719 0.000 2.274 330 Q HA 0.544 4.898 4.340 0.023 0.000 0.268 330 Q C -1.541 174.051 176.000 -0.680 0.000 1.015 330 Q CA -0.271 55.156 55.803 -0.626 0.000 0.775 330 Q CB 1.448 30.008 28.738 -0.297 0.000 1.256 330 Q HN 0.320 nan 8.270 nan 0.000 0.442 331 F N 0.000 119.918 119.950 -0.054 0.000 2.286 331 F HA 0.000 4.541 4.527 0.023 0.000 0.279 331 F CA 0.000 57.959 58.000 -0.068 0.000 1.383 331 F CB 0.000 38.947 39.000 -0.089 0.000 1.145 331 F HN 0.000 nan 8.300 nan 0.000 0.574