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 3o1g_1_A DATA FIRST_RESID 1 DATA SEQUENCE APDSVDYRKK GYVTPVKNQG QcGSCWAFSS VGALEGQLKK KTGKLLNLSP DATA SEQUENCE QNLVDcVSEN DGcGGGYMTN AFQYVQKNRG IDSEDAYPYV GQEEScMYNP DATA SEQUENCE TGKAAKCRGY REIPEGNEKA LKRAVARVGP VSVAIDASLT SFQFYSKGVY DATA SEQUENCE YDEScNSDNL NHAVLAVGYG IQKGNKHWII KNSWGENWGN KGYILMARNK DATA SEQUENCE NNAcGIANLA SFPKM 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 0.000 177.632 177.584 0.080 0.000 1.274 1 A CA 0.000 52.082 52.037 0.075 0.000 0.836 1 A CB 0.000 19.059 19.000 0.098 0.000 0.831 2 P HA 0.357 nan 4.420 nan 0.000 0.270 2 P C -0.084 177.289 177.300 0.122 0.000 1.223 2 P CA -0.180 62.949 63.100 0.047 0.000 0.785 2 P CB 0.531 32.208 31.700 -0.038 0.000 0.923 3 D N -0.900 119.529 120.400 0.048 0.000 2.178 3 D HA -0.034 4.582 4.640 -0.040 0.000 0.201 3 D C -0.026 176.314 176.300 0.067 0.000 0.980 3 D CA 1.392 55.426 54.000 0.057 0.000 0.842 3 D CB 0.056 40.846 40.800 -0.016 0.000 0.948 3 D HN 0.222 nan 8.370 nan 0.000 0.472 4 S N -0.830 114.799 115.700 -0.118 0.000 2.548 4 S HA 0.575 5.021 4.470 -0.040 0.000 0.276 4 S C -0.804 173.464 174.600 -0.554 0.000 1.129 4 S CA -0.810 57.180 58.200 -0.350 0.000 0.931 4 S CB 3.007 66.076 63.200 -0.219 0.000 1.068 4 S HN -0.179 nan 8.310 nan 0.000 0.480 5 V N 2.269 121.655 119.914 -0.880 0.000 2.760 5 V HA 0.643 4.739 4.120 -0.040 0.000 0.309 5 V C -1.414 174.333 176.094 -0.579 0.000 1.077 5 V CA -0.612 61.225 62.300 -0.772 0.000 0.910 5 V CB 2.207 33.483 31.823 -0.912 0.000 1.008 5 V HN 0.908 nan 8.190 nan 0.000 0.424 6 D N 2.077 122.171 120.400 -0.512 0.000 2.323 6 D HA 0.308 4.924 4.640 -0.040 0.000 0.242 6 D C -0.119 175.984 176.300 -0.329 0.000 1.347 6 D CA -0.362 53.452 54.000 -0.310 0.000 0.988 6 D CB 1.108 41.794 40.800 -0.191 0.000 1.314 6 D HN 0.417 nan 8.370 nan 0.000 0.564 7 Y N 1.946 122.181 120.300 -0.109 0.000 2.574 7 Y HA 0.013 4.539 4.550 -0.039 0.000 0.294 7 Y C 2.218 178.086 175.900 -0.053 0.000 1.142 7 Y CA 0.768 58.779 58.100 -0.149 0.000 1.314 7 Y CB 0.087 38.491 38.460 -0.093 0.000 0.991 7 Y HN 0.292 nan 8.280 nan 0.000 0.555 8 R N 0.164 120.711 120.500 0.079 0.000 2.120 8 R HA -0.133 4.183 4.340 -0.040 0.000 0.234 8 R C 1.890 178.204 176.300 0.022 0.000 1.123 8 R CA 1.283 57.419 56.100 0.060 0.000 0.975 8 R CB -0.197 30.089 30.300 -0.024 0.000 0.866 8 R HN 0.298 nan 8.270 nan 0.000 0.446 9 K N 0.574 120.949 120.400 -0.042 0.000 2.283 9 K HA -0.084 4.212 4.320 -0.040 0.000 0.202 9 K C 1.421 178.005 176.600 -0.027 0.000 1.048 9 K CA 0.968 57.223 56.287 -0.053 0.000 0.948 9 K CB 0.145 32.584 32.500 -0.102 0.000 0.742 9 K HN 0.132 nan 8.250 nan 0.000 0.458 10 K N -0.492 119.896 120.400 -0.020 0.000 2.374 10 K HA 0.080 4.376 4.320 -0.040 0.000 0.196 10 K C 0.548 177.287 176.600 0.231 0.000 1.023 10 K CA 0.433 56.740 56.287 0.034 0.000 1.103 10 K CB 1.031 33.424 32.500 -0.180 0.000 0.848 10 K HN 0.249 nan 8.250 nan 0.000 0.528 11 G N 1.420 110.349 108.800 0.215 0.000 2.182 11 G HA2 -0.259 3.678 3.960 -0.040 0.000 0.248 11 G HA3 -0.259 3.678 3.960 -0.040 0.000 0.248 11 G C 0.062 175.167 174.900 0.343 0.000 1.042 11 G CA -0.065 45.174 45.100 0.232 0.000 0.775 11 G HN 0.285 nan 8.290 nan 0.000 0.501 12 Y N -0.861 119.502 120.300 0.105 0.000 2.457 12 Y HA 0.428 4.953 4.550 -0.040 0.000 0.263 12 Y C 1.245 177.190 175.900 0.075 0.000 1.164 12 Y CA -0.499 57.648 58.100 0.080 0.000 1.274 12 Y CB 0.757 39.266 38.460 0.082 0.000 1.097 12 Y HN 0.211 nan 8.280 nan 0.000 0.523 13 V N 0.811 120.873 119.914 0.248 0.000 2.531 13 V HA 0.307 4.403 4.120 -0.040 0.000 0.301 13 V C 0.254 176.442 176.094 0.157 0.000 1.034 13 V CA -1.167 61.254 62.300 0.201 0.000 0.865 13 V CB 1.488 33.460 31.823 0.249 0.000 0.995 13 V HN 0.221 nan 8.190 nan 0.000 0.424 14 T N 3.586 118.213 114.554 0.123 0.000 2.788 14 T HA 0.484 4.810 4.350 -0.040 0.000 0.287 14 T C -2.461 172.305 174.700 0.111 0.000 1.007 14 T CA -1.607 60.551 62.100 0.098 0.000 1.005 14 T CB 0.894 69.803 68.868 0.070 0.000 1.012 14 T HN 0.438 nan 8.240 nan 0.000 0.530 15 P HA 0.175 nan 4.420 nan 0.000 0.268 15 P C -0.406 176.932 177.300 0.062 0.000 1.208 15 P CA -0.496 62.660 63.100 0.093 0.000 0.777 15 P CB 0.193 31.936 31.700 0.072 0.000 0.875 16 V N 3.770 123.715 119.914 0.053 0.000 2.599 16 V HA 0.007 4.103 4.120 -0.040 0.000 0.300 16 V C 0.893 176.955 176.094 -0.053 0.000 1.034 16 V CA 0.538 62.816 62.300 -0.037 0.000 1.115 16 V CB -0.237 31.557 31.823 -0.049 0.000 0.934 16 V HN 0.460 nan 8.190 nan 0.000 0.485 17 K N 3.268 123.584 120.400 -0.139 0.000 2.168 17 K HA 0.449 4.745 4.320 -0.040 0.000 0.239 17 K C -0.324 176.067 176.600 -0.348 0.000 0.999 17 K CA -0.901 55.259 56.287 -0.211 0.000 0.900 17 K CB 0.977 33.347 32.500 -0.216 0.000 1.111 17 K HN 0.563 nan 8.250 nan 0.000 0.452 18 N N 1.872 120.364 118.700 -0.347 0.000 2.491 18 N HA 0.023 4.739 4.740 -0.040 0.000 0.274 18 N C 0.459 175.748 175.510 -0.367 0.000 1.023 18 N CA -0.109 52.775 53.050 -0.277 0.000 0.902 18 N CB 1.209 39.649 38.487 -0.079 0.000 1.267 18 N HN 0.530 nan 8.380 nan 0.000 0.503 19 Q N 2.567 122.064 119.800 -0.504 0.000 2.437 19 Q HA 0.099 4.415 4.340 -0.040 0.000 0.210 19 Q C 0.992 177.101 176.000 0.182 0.000 0.972 19 Q CA 0.819 56.467 55.803 -0.259 0.000 0.903 19 Q CB -0.051 28.576 28.738 -0.184 0.000 0.967 19 Q HN 0.702 nan 8.270 nan 0.000 0.486 20 G N 1.617 110.465 108.800 0.079 0.000 2.583 20 G HA2 -0.339 3.597 3.960 -0.040 0.000 0.292 20 G HA3 -0.339 3.597 3.960 -0.040 0.000 0.292 20 G C 0.100 175.031 174.900 0.051 0.000 1.203 20 G CA 0.280 45.432 45.100 0.086 0.000 0.987 20 G HN 0.388 nan 8.290 nan 0.000 0.554 21 Q N 0.061 119.891 119.800 0.050 0.000 2.239 21 Q HA 0.339 4.655 4.340 -0.040 0.000 0.219 21 Q C 0.406 176.428 176.000 0.037 0.000 0.901 21 Q CA 0.610 56.423 55.803 0.017 0.000 0.949 21 Q CB -0.217 28.521 28.738 0.000 0.000 1.038 21 Q HN 0.723 nan 8.270 nan 0.000 0.458 22 c N -1.148 117.504 118.600 0.088 0.000 2.609 22 c HA 0.701 5.247 4.570 -0.040 0.000 0.313 22 c C 0.978 175.153 174.090 0.142 0.000 1.175 22 c CA -0.623 55.774 56.329 0.113 0.000 1.434 22 c CB 1.322 43.922 42.510 0.151 0.000 2.005 22 c HN 0.553 nan 8.230 nan 0.000 0.471 23 G N 3.574 112.456 108.800 0.136 0.000 3.401 23 G HA2 0.301 4.237 3.960 -0.040 0.000 0.251 23 G HA3 0.301 4.237 3.960 -0.040 0.000 0.251 23 G C 0.743 175.772 174.900 0.214 0.000 0.960 23 G CA 0.421 45.625 45.100 0.172 0.000 1.900 23 G HN 1.216 nan 8.290 nan 0.000 0.645 24 S N -1.112 114.671 115.700 0.137 0.000 2.574 24 S HA -0.028 4.418 4.470 -0.040 0.000 0.242 24 S C 2.160 176.635 174.600 -0.208 0.000 0.982 24 S CA 0.177 58.285 58.200 -0.154 0.000 0.977 24 S CB -0.886 62.285 63.200 -0.048 0.000 0.814 24 S HN 0.741 nan 8.310 nan 0.000 0.464 25 C N 1.400 120.723 119.300 0.039 0.000 2.391 25 C HA -0.146 4.290 4.460 -0.040 0.000 0.276 25 C C 2.707 177.640 174.990 -0.095 0.000 1.217 25 C CA 0.874 59.888 59.018 -0.006 0.000 1.766 25 C CB -2.148 25.555 27.740 -0.062 0.000 2.046 25 C HN 0.890 nan 8.230 nan 0.000 0.475 26 W N 2.512 123.773 121.300 -0.066 0.000 2.342 26 W HA -0.018 4.637 4.660 -0.007 0.000 0.297 26 W C 2.225 178.654 176.519 -0.150 0.000 1.213 26 W CA 1.422 58.692 57.345 -0.126 0.000 1.251 26 W CB -1.494 27.886 29.460 -0.134 0.000 1.136 26 W HN 0.503 nan 8.180 nan 0.000 0.526 27 A N 0.825 123.014 122.820 -1.052 0.000 1.897 27 A HA -0.045 4.251 4.320 -0.040 0.000 0.215 27 A C 1.868 179.059 177.584 -0.655 0.000 1.181 27 A CA 1.329 52.730 52.037 -1.060 0.000 0.620 27 A CB -1.332 16.771 19.000 -1.496 0.000 0.821 27 A HN 0.210 nan 8.150 nan 0.000 0.443 28 F N 0.074 119.764 119.950 -0.433 0.000 2.146 28 F HA -0.127 4.375 4.527 -0.040 0.000 0.298 28 F C 2.979 178.656 175.800 -0.204 0.000 1.096 28 F CA 1.560 59.376 58.000 -0.305 0.000 1.275 28 F CB -0.539 38.270 39.000 -0.318 0.000 1.008 28 F HN 0.258 nan 8.300 nan 0.000 0.480 29 S N -0.564 115.116 115.700 -0.033 0.000 2.370 29 S HA -0.198 4.248 4.470 -0.040 0.000 0.226 29 S C 2.331 176.952 174.600 0.035 0.000 1.033 29 S CA 1.896 60.083 58.200 -0.021 0.000 1.011 29 S CB -0.521 62.649 63.200 -0.050 0.000 0.852 29 S HN 0.313 nan 8.310 nan 0.000 0.457 30 S N 1.000 116.688 115.700 -0.019 0.000 2.356 30 S HA -0.101 4.345 4.470 -0.040 0.000 0.223 30 S C 2.061 176.752 174.600 0.151 0.000 1.032 30 S CA 1.457 59.685 58.200 0.047 0.000 1.005 30 S CB -0.683 62.423 63.200 -0.157 0.000 0.867 30 S HN 0.699 nan 8.310 nan 0.000 0.449 31 V N 0.925 120.831 119.914 -0.014 0.000 2.427 31 V HA 0.019 4.115 4.120 -0.040 0.000 0.248 31 V C 2.271 178.385 176.094 0.034 0.000 1.051 31 V CA 1.876 64.167 62.300 -0.015 0.000 1.048 31 V CB -1.721 30.019 31.823 -0.139 0.000 0.666 31 V HN 0.419 nan 8.190 nan 0.000 0.456 32 G N 0.203 109.028 108.800 0.043 0.000 2.440 32 G HA2 -0.169 3.767 3.960 -0.040 0.000 0.218 32 G HA3 -0.169 3.767 3.960 -0.040 0.000 0.218 32 G C 1.740 176.689 174.900 0.081 0.000 1.154 32 G CA 1.388 46.526 45.100 0.063 0.000 0.767 32 G HN 0.889 nan 8.290 nan 0.000 0.552 33 A N 0.489 123.384 122.820 0.126 0.000 1.898 33 A HA 0.120 4.416 4.320 -0.040 0.000 0.216 33 A C 2.450 180.069 177.584 0.058 0.000 1.181 33 A CA 1.271 53.378 52.037 0.117 0.000 0.620 33 A CB -0.409 18.723 19.000 0.220 0.000 0.819 33 A HN 0.350 nan 8.150 nan 0.000 0.442 34 L N -0.712 120.568 121.223 0.095 0.000 2.046 34 L HA -0.221 4.095 4.340 -0.040 0.000 0.208 34 L C 2.576 179.449 176.870 0.005 0.000 1.077 34 L CA 1.721 56.588 54.840 0.045 0.000 0.747 34 L CB -0.569 41.546 42.059 0.094 0.000 0.896 34 L HN 0.460 nan 8.230 nan 0.000 0.432 35 E N -0.140 120.067 120.200 0.013 0.000 2.110 35 E HA -0.174 4.153 4.350 -0.040 0.000 0.193 35 E C 2.229 178.800 176.600 -0.049 0.000 0.988 35 E CA 1.032 57.426 56.400 -0.010 0.000 0.804 35 E CB -0.305 29.404 29.700 0.014 0.000 0.745 35 E HN 0.561 nan 8.360 nan 0.000 0.458 36 G N 0.865 109.644 108.800 -0.034 0.000 2.402 36 G HA2 -0.262 3.675 3.960 -0.040 0.000 0.216 36 G HA3 -0.262 3.675 3.960 -0.040 0.000 0.216 36 G C 1.521 176.312 174.900 -0.181 0.000 1.162 36 G CA 0.383 45.437 45.100 -0.076 0.000 0.777 36 G HN 0.074 nan 8.290 nan 0.000 0.539 37 Q N -0.177 119.554 119.800 -0.115 0.000 2.084 37 Q HA -0.014 4.302 4.340 -0.040 0.000 0.202 37 Q C 2.565 178.487 176.000 -0.130 0.000 0.978 37 Q CA 0.704 56.439 55.803 -0.115 0.000 0.844 37 Q CB -0.752 27.946 28.738 -0.068 0.000 0.898 37 Q HN 0.464 nan 8.270 nan 0.000 0.426 38 L N 1.301 122.458 121.223 -0.109 0.000 2.046 38 L HA -0.193 4.123 4.340 -0.040 0.000 0.208 38 L C 2.260 179.039 176.870 -0.151 0.000 1.077 38 L CA 1.914 56.695 54.840 -0.098 0.000 0.747 38 L CB -0.489 41.534 42.059 -0.061 0.000 0.896 38 L HN 0.038 nan 8.230 nan 0.000 0.432 39 K N 0.199 120.456 120.400 -0.238 0.000 2.026 39 K HA -0.244 4.053 4.320 -0.040 0.000 0.208 39 K C 2.265 178.612 176.600 -0.422 0.000 1.048 39 K CA 2.013 58.094 56.287 -0.343 0.000 0.929 39 K CB -0.357 31.847 32.500 -0.493 0.000 0.713 39 K HN 0.320 nan 8.250 nan 0.000 0.439 40 K N 0.388 120.475 120.400 -0.521 0.000 2.097 40 K HA -0.165 4.131 4.320 -0.040 0.000 0.206 40 K C 2.100 178.619 176.600 -0.135 0.000 1.049 40 K CA 1.637 57.728 56.287 -0.326 0.000 0.933 40 K CB -0.091 32.301 32.500 -0.181 0.000 0.717 40 K HN 0.141 nan 8.250 nan 0.000 0.442 41 K N -0.529 119.799 120.400 -0.119 0.000 2.116 41 K HA -0.067 4.229 4.320 -0.040 0.000 0.203 41 K C 1.539 178.107 176.600 -0.054 0.000 1.052 41 K CA 1.684 57.933 56.287 -0.064 0.000 0.952 41 K CB 0.230 32.698 32.500 -0.054 0.000 0.729 41 K HN 0.333 nan 8.250 nan 0.000 0.446 42 T N -5.202 109.310 114.554 -0.071 0.000 2.958 42 T HA 0.253 4.579 4.350 -0.040 0.000 0.256 42 T C 1.239 175.912 174.700 -0.045 0.000 0.983 42 T CA 0.580 62.651 62.100 -0.048 0.000 0.924 42 T CB 0.893 69.735 68.868 -0.043 0.000 1.136 42 T HN 0.296 nan 8.240 nan 0.000 0.506 43 G N 1.855 110.614 108.800 -0.068 0.000 2.199 43 G HA2 -0.229 3.707 3.960 -0.040 0.000 0.254 43 G HA3 -0.229 3.707 3.960 -0.040 0.000 0.254 43 G C -0.071 174.802 174.900 -0.044 0.000 0.982 43 G CA 0.175 45.246 45.100 -0.048 0.000 0.632 43 G HN 0.693 nan 8.290 nan 0.000 0.529 44 K N 0.037 120.406 120.400 -0.053 0.000 2.201 44 K HA 0.623 4.919 4.320 -0.040 0.000 0.278 44 K C -0.657 175.913 176.600 -0.048 0.000 1.027 44 K CA -0.812 55.453 56.287 -0.036 0.000 0.909 44 K CB 2.078 34.562 32.500 -0.026 0.000 1.062 44 K HN 0.115 nan 8.250 nan 0.000 0.465 45 L N 5.819 127.028 121.223 -0.023 0.000 2.280 45 L HA 0.438 4.754 4.340 -0.040 0.000 0.287 45 L C -1.426 175.447 176.870 0.004 0.000 1.023 45 L CA -0.513 54.320 54.840 -0.011 0.000 0.819 45 L CB 0.638 42.707 42.059 0.018 0.000 1.212 45 L HN 0.549 nan 8.230 nan 0.000 0.420 46 L N 1.692 122.917 121.223 0.002 0.000 2.540 46 L HA 0.609 4.925 4.340 -0.040 0.000 0.256 46 L C -0.890 175.989 176.870 0.014 0.000 1.001 46 L CA -0.884 53.963 54.840 0.012 0.000 0.843 46 L CB 1.762 43.825 42.059 0.008 0.000 1.436 46 L HN 0.456 nan 8.230 nan 0.000 0.410 47 N N 1.107 119.819 118.700 0.020 0.000 2.442 47 N HA 0.557 5.273 4.740 -0.040 0.000 0.265 47 N C -0.805 174.708 175.510 0.005 0.000 1.138 47 N CA -0.451 52.610 53.050 0.017 0.000 0.956 47 N CB 0.695 39.198 38.487 0.027 0.000 1.067 47 N HN 0.451 nan 8.380 nan 0.000 0.474 48 L N 0.669 121.885 121.223 -0.012 0.000 2.454 48 L HA 0.302 4.618 4.340 -0.040 0.000 0.256 48 L C 0.873 177.700 176.870 -0.073 0.000 1.136 48 L CA -0.617 54.208 54.840 -0.025 0.000 0.804 48 L CB 1.003 43.050 42.059 -0.019 0.000 1.181 48 L HN 0.414 nan 8.230 nan 0.000 0.469 49 S N 1.746 117.394 115.700 -0.088 0.000 2.409 49 S HA 0.265 4.711 4.470 -0.040 0.000 0.308 49 S C -1.425 173.000 174.600 -0.291 0.000 1.080 49 S CA -1.621 56.489 58.200 -0.149 0.000 1.081 49 S CB 0.613 63.740 63.200 -0.122 0.000 1.009 49 S HN 0.352 nan 8.310 nan 0.000 0.502 50 P HA -0.152 nan 4.420 nan 0.000 0.218 50 P C 1.271 178.299 177.300 -0.452 0.000 1.149 50 P CA 0.878 63.583 63.100 -0.658 0.000 0.817 50 P CB 0.271 31.156 31.700 -1.358 0.000 0.785 51 Q N 0.849 120.500 119.800 -0.248 0.000 2.084 51 Q HA -0.160 4.156 4.340 -0.040 0.000 0.202 51 Q C 2.229 177.888 176.000 -0.568 0.000 0.978 51 Q CA 1.852 57.523 55.803 -0.221 0.000 0.844 51 Q CB -1.270 27.455 28.738 -0.021 0.000 0.898 51 Q HN 0.282 nan 8.270 nan 0.000 0.426 52 N N -1.159 116.966 118.700 -0.958 0.000 2.094 52 N HA -0.184 4.532 4.740 -0.040 0.000 0.191 52 N C 1.550 176.793 175.510 -0.445 0.000 1.023 52 N CA 1.236 53.679 53.050 -1.011 0.000 0.857 52 N CB -0.063 38.036 38.487 -0.647 0.000 1.013 52 N HN 0.276 nan 8.380 nan 0.000 0.426 53 L N 0.085 121.100 121.223 -0.348 0.000 2.044 53 L HA -0.106 4.211 4.340 -0.040 0.000 0.205 53 L C 2.396 179.203 176.870 -0.106 0.000 1.075 53 L CA 0.617 55.314 54.840 -0.237 0.000 0.747 53 L CB -0.532 41.393 42.059 -0.224 0.000 0.903 53 L HN 0.075 nan 8.230 nan 0.000 0.435 54 V N 0.184 119.972 119.914 -0.210 0.000 2.287 54 V HA -0.313 3.783 4.120 -0.040 0.000 0.248 54 V C 2.060 178.162 176.094 0.014 0.000 1.053 54 V CA 2.086 64.368 62.300 -0.030 0.000 1.027 54 V CB -0.517 31.245 31.823 -0.101 0.000 0.646 54 V HN 0.444 nan 8.190 nan 0.000 0.447 55 D N -1.202 119.157 120.400 -0.067 0.000 2.183 55 D HA -0.076 4.540 4.640 -0.040 0.000 0.203 55 D C 1.817 178.090 176.300 -0.044 0.000 0.969 55 D CA 1.406 55.399 54.000 -0.011 0.000 0.842 55 D CB -0.103 40.747 40.800 0.082 0.000 0.957 55 D HN 0.507 nan 8.370 nan 0.000 0.484 56 c N -0.288 118.209 118.600 -0.172 0.000 3.364 56 c HA 0.232 4.778 4.570 -0.040 0.000 0.340 56 c C 0.902 174.690 174.090 -0.503 0.000 1.336 56 c CA -0.436 55.723 56.329 -0.283 0.000 1.778 56 c CB 0.449 42.776 42.510 -0.305 0.000 2.398 56 c HN -0.047 nan 8.230 nan 0.000 0.667 57 V N 3.515 123.144 119.914 -0.476 0.000 2.287 57 V HA 0.076 4.172 4.120 -0.040 0.000 0.246 57 V C 1.524 177.499 176.094 -0.197 0.000 1.165 57 V CA 0.849 62.922 62.300 -0.379 0.000 1.088 57 V CB -0.177 31.502 31.823 -0.240 0.000 1.242 57 V HN 0.687 nan 8.190 nan 0.000 0.497 58 S N 2.341 117.964 115.700 -0.128 0.000 2.447 58 S HA -0.116 4.330 4.470 -0.040 0.000 0.233 58 S C 1.425 175.964 174.600 -0.103 0.000 1.006 58 S CA 0.667 58.816 58.200 -0.085 0.000 0.957 58 S CB -0.077 63.102 63.200 -0.035 0.000 0.773 58 S HN 0.688 nan 8.310 nan 0.000 0.507 59 E N 1.780 121.909 120.200 -0.118 0.000 2.347 59 E HA 0.123 4.449 4.350 -0.040 0.000 0.196 59 E C 0.366 176.825 176.600 -0.235 0.000 1.008 59 E CA 0.270 56.589 56.400 -0.136 0.000 0.852 59 E CB -0.309 29.330 29.700 -0.101 0.000 0.783 59 E HN 0.730 nan 8.360 nan 0.000 0.505 60 N N 0.489 118.983 118.700 -0.343 0.000 2.491 60 N HA 0.099 4.815 4.740 -0.040 0.000 0.279 60 N C -0.376 174.940 175.510 -0.324 0.000 1.236 60 N CA -0.548 52.185 53.050 -0.528 0.000 0.982 60 N CB 0.692 38.532 38.487 -1.077 0.000 1.194 60 N HN -0.211 nan 8.380 nan 0.000 0.582 61 D N -0.118 120.104 120.400 -0.297 0.000 2.755 61 D HA 0.229 4.845 4.640 -0.040 0.000 0.257 61 D C 1.050 177.364 176.300 0.023 0.000 1.291 61 D CA 0.006 53.935 54.000 -0.118 0.000 0.836 61 D CB 0.017 40.744 40.800 -0.121 0.000 1.059 61 D HN 0.781 nan 8.370 nan 0.000 0.486 62 G N 0.761 109.646 108.800 0.142 0.000 2.634 62 G HA2 -0.431 3.505 3.960 -0.040 0.000 0.318 62 G HA3 -0.431 3.505 3.960 -0.040 0.000 0.318 62 G C 1.441 176.543 174.900 0.336 0.000 1.207 62 G CA 0.548 45.813 45.100 0.276 0.000 0.987 62 G HN 0.435 nan 8.290 nan 0.000 0.547 63 c N 2.154 120.860 118.600 0.177 0.000 2.539 63 c HA 0.452 4.998 4.570 -0.040 0.000 0.271 63 c C 2.510 176.685 174.090 0.143 0.000 1.412 63 c CA 0.877 57.299 56.329 0.155 0.000 1.729 63 c CB -1.111 41.449 42.510 0.084 0.000 1.739 63 c HN 1.067 nan 8.230 nan 0.000 0.570 64 G N -0.343 108.529 108.800 0.120 0.000 3.337 64 G HA2 0.493 4.429 3.960 -0.040 0.000 0.246 64 G HA3 0.493 4.429 3.960 -0.040 0.000 0.246 64 G C 0.632 175.556 174.900 0.040 0.000 1.131 64 G CA 0.753 45.889 45.100 0.060 0.000 0.773 64 G HN 0.822 nan 8.290 nan 0.000 0.544 65 G N -1.910 106.971 108.800 0.136 0.000 2.541 65 G HA2 0.509 4.445 3.960 -0.040 0.000 0.686 65 G HA3 0.509 4.445 3.960 -0.040 0.000 0.686 65 G C -0.087 174.551 174.900 -0.438 0.000 1.286 65 G CA -0.309 44.815 45.100 0.040 0.000 0.894 65 G HN 1.706 nan 8.290 nan 0.000 0.575 66 G N -1.783 106.560 108.800 -0.761 0.000 2.328 66 G HA2 0.646 4.582 3.960 -0.040 0.000 0.295 66 G HA3 0.646 4.582 3.960 -0.040 0.000 0.295 66 G C -1.475 172.931 174.900 -0.823 0.000 1.413 66 G CA -0.493 43.845 45.100 -1.271 0.000 0.817 66 G HN 1.107 nan 8.290 nan 0.000 0.546 67 Y N -0.047 119.887 120.300 -0.611 0.000 2.420 67 Y HA 0.413 4.935 4.550 -0.047 0.000 0.334 67 Y C 1.656 177.338 175.900 -0.365 0.000 1.094 67 Y CA -1.148 56.731 58.100 -0.367 0.000 1.126 67 Y CB 2.151 40.429 38.460 -0.303 0.000 1.217 67 Y HN 0.418 nan 8.280 nan 0.000 0.462 68 M N 0.145 119.676 119.600 -0.115 0.000 2.175 68 M HA -0.141 4.315 4.480 -0.040 0.000 0.264 68 M C 2.226 178.052 176.300 -0.789 0.000 1.063 68 M CA 1.834 56.880 55.300 -0.424 0.000 1.119 68 M CB -0.724 31.649 32.600 -0.379 0.000 1.377 68 M HN 0.826 nan 8.290 nan 0.000 0.415 69 T N -1.536 112.698 114.554 -0.534 0.000 2.720 69 T HA -0.166 4.160 4.350 -0.040 0.000 0.268 69 T C 1.636 176.022 174.700 -0.523 0.000 1.037 69 T CA 1.996 63.684 62.100 -0.687 0.000 1.144 69 T CB -1.078 67.402 68.868 -0.646 0.000 0.864 69 T HN 0.505 nan 8.240 nan 0.000 0.444 70 N N 1.821 120.334 118.700 -0.311 0.000 2.149 70 N HA -0.001 4.715 4.740 -0.040 0.000 0.188 70 N C 2.304 177.732 175.510 -0.136 0.000 1.019 70 N CA 0.965 53.903 53.050 -0.186 0.000 0.857 70 N CB -0.348 38.020 38.487 -0.199 0.000 0.997 70 N HN 0.580 nan 8.380 nan 0.000 0.426 71 A N 0.868 123.557 122.820 -0.218 0.000 1.898 71 A HA -0.093 4.203 4.320 -0.040 0.000 0.216 71 A C 1.652 179.262 177.584 0.043 0.000 1.181 71 A CA 1.095 53.098 52.037 -0.057 0.000 0.620 71 A CB -0.684 18.275 19.000 -0.068 0.000 0.819 71 A HN 0.167 nan 8.150 nan 0.000 0.442 72 F N 0.342 120.288 119.950 -0.007 0.000 2.134 72 F HA -0.146 4.361 4.527 -0.034 0.000 0.299 72 F C 2.644 178.476 175.800 0.053 0.000 1.097 72 F CA 1.237 59.239 58.000 0.003 0.000 1.264 72 F CB -1.116 37.838 39.000 -0.076 0.000 1.001 72 F HN 0.305 nan 8.300 nan 0.000 0.479 73 Q N -1.086 118.827 119.800 0.188 0.000 2.084 73 Q HA -0.257 4.059 4.340 -0.040 0.000 0.202 73 Q C 2.162 178.251 176.000 0.148 0.000 0.978 73 Q CA 1.986 57.900 55.803 0.185 0.000 0.844 73 Q CB -0.672 28.149 28.738 0.138 0.000 0.898 73 Q HN 0.566 nan 8.270 nan 0.000 0.426 74 Y N 0.805 121.135 120.300 0.050 0.000 2.145 74 Y HA -0.248 4.278 4.550 -0.040 0.000 0.286 74 Y C 2.036 177.976 175.900 0.067 0.000 1.145 74 Y CA 1.354 59.481 58.100 0.045 0.000 1.148 74 Y CB -0.334 38.142 38.460 0.028 0.000 0.981 74 Y HN -0.161 nan 8.280 nan 0.000 0.507 75 V N 1.235 121.134 119.914 -0.025 0.000 2.392 75 V HA -0.354 3.742 4.120 -0.040 0.000 0.249 75 V C 2.479 178.504 176.094 -0.116 0.000 1.059 75 V CA 2.318 64.553 62.300 -0.108 0.000 1.051 75 V CB -0.894 31.005 31.823 0.127 0.000 0.658 75 V HN 0.559 nan 8.190 nan 0.000 0.455 76 Q N 0.345 120.135 119.800 -0.017 0.000 2.020 76 Q HA -0.284 4.032 4.340 -0.040 0.000 0.202 76 Q C 2.423 178.386 176.000 -0.062 0.000 0.982 76 Q CA 2.259 58.056 55.803 -0.009 0.000 0.838 76 Q CB -0.178 28.592 28.738 0.054 0.000 0.899 76 Q HN 0.616 nan 8.270 nan 0.000 0.423 77 K N 0.032 120.384 120.400 -0.081 0.000 2.097 77 K HA -0.186 4.110 4.320 -0.040 0.000 0.206 77 K C 1.663 178.171 176.600 -0.154 0.000 1.049 77 K CA 1.572 57.806 56.287 -0.088 0.000 0.933 77 K CB -0.091 32.379 32.500 -0.050 0.000 0.717 77 K HN 0.132 nan 8.250 nan 0.000 0.442 78 N N 0.762 119.271 118.700 -0.318 0.000 2.550 78 N HA -0.062 4.654 4.740 -0.040 0.000 0.186 78 N C -0.547 174.863 175.510 -0.166 0.000 1.110 78 N CA 0.485 53.334 53.050 -0.336 0.000 0.912 78 N CB 0.126 38.163 38.487 -0.750 0.000 0.968 78 N HN 0.162 nan 8.380 nan 0.000 0.448 79 R N -2.188 118.239 120.500 -0.123 0.000 3.875 79 R HA -0.149 4.167 4.340 -0.040 0.000 0.321 79 R C 0.150 176.431 176.300 -0.032 0.000 1.196 79 R CA 0.523 56.589 56.100 -0.055 0.000 0.868 79 R CB -2.275 28.008 30.300 -0.030 0.000 1.333 79 R HN 0.386 nan 8.270 nan 0.000 0.522 80 G N -0.343 108.424 108.800 -0.055 0.000 2.339 80 G HA2 0.404 4.340 3.960 -0.040 0.000 0.302 80 G HA3 0.404 4.340 3.960 -0.040 0.000 0.302 80 G C -1.590 173.319 174.900 0.014 0.000 1.425 80 G CA -0.479 44.619 45.100 -0.003 0.000 0.899 80 G HN 0.104 nan 8.290 nan 0.000 0.619 81 I N 0.142 120.745 120.570 0.054 0.000 2.647 81 I HA 0.508 4.654 4.170 -0.040 0.000 0.295 81 I C -1.010 175.154 176.117 0.078 0.000 1.078 81 I CA -0.984 60.368 61.300 0.088 0.000 1.048 81 I CB 2.005 40.056 38.000 0.084 0.000 1.239 81 I HN 0.477 nan 8.210 nan 0.000 0.421 82 D N 4.237 124.696 120.400 0.099 0.000 2.344 82 D HA 0.219 4.835 4.640 -0.040 0.000 0.244 82 D C -0.068 176.271 176.300 0.066 0.000 1.134 82 D CA 0.107 54.172 54.000 0.108 0.000 0.930 82 D CB 1.305 42.235 40.800 0.217 0.000 1.175 82 D HN 0.557 nan 8.370 nan 0.000 0.437 83 S N 0.247 115.984 115.700 0.063 0.000 2.584 83 S HA 0.009 4.455 4.470 -0.040 0.000 0.270 83 S C 1.186 175.824 174.600 0.063 0.000 1.346 83 S CA -0.512 57.715 58.200 0.046 0.000 1.018 83 S CB 1.363 64.586 63.200 0.038 0.000 0.899 83 S HN 0.454 nan 8.310 nan 0.000 0.542 84 E N 1.267 121.492 120.200 0.042 0.000 2.097 84 E HA -0.248 4.078 4.350 -0.040 0.000 0.196 84 E C 1.394 178.043 176.600 0.083 0.000 1.000 84 E CA 2.189 58.624 56.400 0.058 0.000 0.804 84 E CB -0.643 29.082 29.700 0.042 0.000 0.740 84 E HN 0.881 nan 8.360 nan 0.000 0.454 85 D N -0.704 119.733 120.400 0.061 0.000 2.123 85 D HA -0.134 4.482 4.640 -0.040 0.000 0.196 85 D C 1.779 178.111 176.300 0.053 0.000 0.992 85 D CA 1.998 56.029 54.000 0.052 0.000 0.833 85 D CB -0.358 40.464 40.800 0.035 0.000 0.954 85 D HN 0.296 nan 8.370 nan 0.000 0.455 86 A N -1.362 121.496 122.820 0.062 0.000 1.968 86 A HA -0.029 4.267 4.320 -0.040 0.000 0.217 86 A C 0.571 178.205 177.584 0.082 0.000 1.169 86 A CA 0.789 52.856 52.037 0.050 0.000 0.638 86 A CB -0.215 18.814 19.000 0.047 0.000 0.812 86 A HN 0.426 nan 8.150 nan 0.000 0.446 87 Y N 0.436 120.738 120.300 0.004 0.000 2.544 87 Y HA 0.349 4.875 4.550 -0.039 0.000 0.347 87 Y C -2.912 173.001 175.900 0.022 0.000 1.089 87 Y CA -3.648 54.457 58.100 0.008 0.000 1.230 87 Y CB 1.075 39.542 38.460 0.013 0.000 1.101 87 Y HN 0.102 nan 8.280 nan 0.000 0.641 88 P HA 0.062 nan 4.420 nan 0.000 0.274 88 P C -0.885 176.546 177.300 0.218 0.000 1.246 88 P CA -0.091 63.123 63.100 0.190 0.000 0.795 88 P CB 1.230 33.002 31.700 0.120 0.000 1.006 89 Y N 1.643 121.980 120.300 0.062 0.000 2.359 89 Y HA 0.216 4.741 4.550 -0.042 0.000 0.334 89 Y C 1.142 177.078 175.900 0.059 0.000 1.058 89 Y CA 0.118 58.246 58.100 0.047 0.000 1.244 89 Y CB 0.488 38.991 38.460 0.072 0.000 1.187 89 Y HN 0.149 nan 8.280 nan 0.000 0.510 90 V N 1.953 121.587 119.914 -0.467 0.000 3.556 90 V HA 0.388 4.484 4.120 -0.040 0.000 0.287 90 V C 1.128 176.913 176.094 -0.515 0.000 1.422 90 V CA 0.324 62.415 62.300 -0.348 0.000 1.038 90 V CB 0.084 31.813 31.823 -0.156 0.000 0.850 90 V HN 1.225 nan 8.190 nan 0.000 0.437 91 G N 1.127 109.296 108.800 -1.052 0.000 2.147 91 G HA2 -0.250 3.686 3.960 -0.040 0.000 0.244 91 G HA3 -0.250 3.686 3.960 -0.040 0.000 0.244 91 G C -0.028 174.727 174.900 -0.241 0.000 1.005 91 G CA 0.736 45.463 45.100 -0.621 0.000 0.713 91 G HN 1.240 nan 8.290 nan 0.000 0.515 92 Q N -1.285 118.380 119.800 -0.224 0.000 2.435 92 Q HA 0.648 4.964 4.340 -0.040 0.000 0.282 92 Q C -0.774 175.179 176.000 -0.079 0.000 1.020 92 Q CA -1.029 54.714 55.803 -0.099 0.000 0.820 92 Q CB 1.504 30.200 28.738 -0.071 0.000 1.436 92 Q HN 0.253 nan 8.270 nan 0.000 0.395 93 E N 1.297 121.480 120.200 -0.028 0.000 2.344 93 E HA 0.107 4.433 4.350 -0.040 0.000 0.270 93 E C -0.815 175.784 176.600 -0.002 0.000 1.021 93 E CA 0.273 56.669 56.400 -0.006 0.000 0.887 93 E CB 0.766 30.477 29.700 0.018 0.000 0.997 93 E HN 0.521 nan 8.360 nan 0.000 0.429 94 E N 1.578 121.788 120.200 0.016 0.000 2.404 94 E HA 0.254 4.581 4.350 -0.040 0.000 0.264 94 E C -0.778 175.850 176.600 0.046 0.000 0.946 94 E CA -0.983 55.433 56.400 0.026 0.000 0.806 94 E CB 1.383 31.101 29.700 0.030 0.000 1.334 94 E HN 0.602 nan 8.360 nan 0.000 0.429 95 S N -0.479 115.247 115.700 0.043 0.000 2.579 95 S HA 0.044 4.490 4.470 -0.040 0.000 0.275 95 S C 0.378 175.034 174.600 0.094 0.000 1.345 95 S CA -0.889 57.342 58.200 0.051 0.000 1.031 95 S CB 0.656 63.877 63.200 0.036 0.000 0.892 95 S HN 0.625 nan 8.310 nan 0.000 0.529 96 c N 5.380 124.043 118.600 0.104 0.000 2.627 96 c HA 0.410 4.956 4.570 -0.040 0.000 0.404 96 c C 0.211 174.406 174.090 0.175 0.000 1.340 96 c CA -0.467 55.964 56.329 0.170 0.000 1.758 96 c CB -1.982 40.609 42.510 0.134 0.000 2.501 96 c HN 0.848 nan 8.230 nan 0.000 0.588 97 M N 5.726 125.454 119.600 0.214 0.000 2.423 97 M HA 0.318 4.774 4.480 -0.040 0.000 0.335 97 M C -0.828 175.575 176.300 0.171 0.000 1.177 97 M CA -0.462 54.874 55.300 0.060 0.000 1.038 97 M CB 1.577 34.030 32.600 -0.245 0.000 1.641 97 M HN 0.738 nan 8.290 nan 0.000 0.455 98 Y N 2.263 122.565 120.300 0.003 0.000 2.331 98 Y HA 0.404 4.930 4.550 -0.040 0.000 0.338 98 Y C -1.198 174.692 175.900 -0.017 0.000 0.976 98 Y CA -1.152 56.966 58.100 0.030 0.000 1.137 98 Y CB 0.798 39.280 38.460 0.037 0.000 1.172 98 Y HN 0.626 nan 8.280 nan 0.000 0.478 99 N N 8.863 127.265 118.700 -0.496 0.000 2.511 99 N HA 0.274 4.991 4.740 -0.040 0.000 0.249 99 N C -2.210 172.873 175.510 -0.711 0.000 0.971 99 N CA -1.506 51.246 53.050 -0.496 0.000 0.938 99 N CB 1.528 39.877 38.487 -0.230 0.000 1.131 99 N HN 0.435 nan 8.380 nan 0.000 0.505 100 P HA -0.193 nan 4.420 nan 0.000 0.217 100 P C 0.866 178.043 177.300 -0.205 0.000 1.148 100 P CA 1.407 64.206 63.100 -0.502 0.000 0.834 100 P CB 0.168 31.729 31.700 -0.232 0.000 0.783 101 T N -6.126 108.332 114.554 -0.161 0.000 3.174 101 T HA 0.355 4.681 4.350 -0.040 0.000 0.269 101 T C 1.567 176.236 174.700 -0.052 0.000 1.017 101 T CA 0.146 62.202 62.100 -0.074 0.000 0.899 101 T CB -0.387 68.450 68.868 -0.052 0.000 1.077 101 T HN 0.035 nan 8.240 nan 0.000 0.552 102 G N 1.170 109.931 108.800 -0.065 0.000 2.623 102 G HA2 0.066 4.002 3.960 -0.040 0.000 0.214 102 G HA3 0.066 4.002 3.960 -0.040 0.000 0.214 102 G C 0.541 175.460 174.900 0.032 0.000 1.138 102 G CA -0.387 44.707 45.100 -0.010 0.000 0.794 102 G HN 0.557 nan 8.290 nan 0.000 0.535 103 K N 0.814 121.234 120.400 0.034 0.000 2.451 103 K HA 0.344 4.640 4.320 -0.040 0.000 0.280 103 K C 0.705 177.325 176.600 0.034 0.000 1.020 103 K CA 0.328 56.645 56.287 0.049 0.000 1.008 103 K CB 0.770 33.302 32.500 0.053 0.000 0.917 103 K HN 0.038 nan 8.250 nan 0.000 0.478 104 A N 3.151 125.991 122.820 0.034 0.000 2.427 104 A HA 0.434 4.730 4.320 -0.040 0.000 0.225 104 A C -0.294 177.299 177.584 0.015 0.000 1.257 104 A CA 0.451 52.501 52.037 0.022 0.000 0.985 104 A CB 0.659 19.672 19.000 0.022 0.000 1.136 104 A HN 0.705 nan 8.150 nan 0.000 0.538 105 A N -0.311 122.521 122.820 0.020 0.000 2.612 105 A HA 0.692 4.988 4.320 -0.040 0.000 0.293 105 A C -1.130 176.465 177.584 0.019 0.000 1.075 105 A CA -0.614 51.431 52.037 0.014 0.000 0.680 105 A CB 1.030 20.038 19.000 0.013 0.000 1.279 105 A HN 0.111 nan 8.150 nan 0.000 0.411 106 K N -0.640 119.767 120.400 0.012 0.000 2.395 106 K HA 0.739 5.035 4.320 -0.040 0.000 0.245 106 K C -1.396 175.212 176.600 0.013 0.000 1.017 106 K CA -0.594 55.699 56.287 0.010 0.000 0.852 106 K CB 2.253 34.755 32.500 0.004 0.000 1.311 106 K HN 0.805 nan 8.250 nan 0.000 0.452 107 C N 0.859 120.169 119.300 0.016 0.000 2.609 107 C HA 0.450 4.886 4.460 -0.040 0.000 0.313 107 C C 0.041 175.043 174.990 0.019 0.000 1.175 107 C CA -0.531 58.501 59.018 0.023 0.000 1.434 107 C CB 0.734 28.514 27.740 0.066 0.000 2.005 107 C HN 0.913 nan 8.230 nan 0.000 0.471 108 R N 3.304 123.810 120.500 0.010 0.000 2.507 108 R HA 0.450 4.766 4.340 -0.040 0.000 0.298 108 R C 0.841 177.143 176.300 0.003 0.000 0.999 108 R CA 0.612 56.715 56.100 0.004 0.000 1.082 108 R CB 0.578 30.876 30.300 -0.004 0.000 1.246 108 R HN 1.147 nan 8.270 nan 0.000 0.553 109 G N 1.029 109.850 108.800 0.035 0.000 2.298 109 G HA2 -0.126 3.810 3.960 -0.040 0.000 0.309 109 G HA3 -0.126 3.810 3.960 -0.040 0.000 0.309 109 G C -1.660 173.286 174.900 0.076 0.000 1.279 109 G CA -0.636 44.494 45.100 0.050 0.000 1.042 109 G HN 0.207 nan 8.290 nan 0.000 0.480 110 Y N -1.757 118.462 120.300 -0.134 0.000 2.656 110 Y HA 0.923 5.449 4.550 -0.039 0.000 0.334 110 Y C -0.696 174.994 175.900 -0.349 0.000 1.179 110 Y CA -1.614 56.320 58.100 -0.278 0.000 1.050 110 Y CB 1.095 39.474 38.460 -0.135 0.000 1.308 110 Y HN 0.702 nan 8.280 nan 0.000 0.456 111 R N 1.298 121.442 120.500 -0.593 0.000 2.750 111 R HA 0.427 4.743 4.340 -0.040 0.000 0.281 111 R C -1.310 174.746 176.300 -0.408 0.000 0.972 111 R CA -0.935 54.799 56.100 -0.611 0.000 0.912 111 R CB 2.406 32.260 30.300 -0.743 0.000 1.187 111 R HN 0.969 nan 8.270 nan 0.000 0.464 112 E N 1.967 122.072 120.200 -0.158 0.000 2.214 112 E HA 0.378 4.704 4.350 -0.040 0.000 0.274 112 E C 0.005 176.598 176.600 -0.012 0.000 0.977 112 E CA -0.941 55.439 56.400 -0.033 0.000 0.827 112 E CB 1.586 31.300 29.700 0.023 0.000 1.130 112 E HN 0.190 nan 8.360 nan 0.000 0.394 113 I N 2.834 123.426 120.570 0.037 0.000 2.428 113 I HA 0.178 4.324 4.170 -0.040 0.000 0.289 113 I C -2.057 174.078 176.117 0.031 0.000 1.019 113 I CA -3.085 58.254 61.300 0.065 0.000 1.351 113 I CB -0.195 37.852 38.000 0.078 0.000 1.412 113 I HN 0.203 nan 8.210 nan 0.000 0.513 114 P HA -0.047 nan 4.420 nan 0.000 0.260 114 P C 0.079 177.388 177.300 0.016 0.000 1.172 114 P CA 0.144 63.256 63.100 0.020 0.000 0.760 114 P CB 0.298 32.014 31.700 0.027 0.000 0.773 115 E N 2.598 122.801 120.200 0.005 0.000 2.480 115 E HA 0.135 4.461 4.350 -0.040 0.000 0.258 115 E C 1.208 177.815 176.600 0.012 0.000 0.984 115 E CA 0.824 57.224 56.400 0.002 0.000 0.930 115 E CB -0.428 29.269 29.700 -0.006 0.000 0.936 115 E HN 0.767 nan 8.360 nan 0.000 0.466 116 G N 4.158 112.966 108.800 0.014 0.000 2.179 116 G HA2 -0.298 3.638 3.960 -0.040 0.000 0.260 116 G HA3 -0.298 3.638 3.960 -0.040 0.000 0.260 116 G C 0.192 175.118 174.900 0.044 0.000 0.977 116 G CA 0.284 45.401 45.100 0.028 0.000 0.641 116 G HN 0.609 nan 8.290 nan 0.000 0.533 117 N N 1.048 119.773 118.700 0.042 0.000 2.558 117 N HA 0.337 5.053 4.740 -0.040 0.000 0.233 117 N C 1.228 176.789 175.510 0.086 0.000 1.038 117 N CA -0.036 53.048 53.050 0.057 0.000 0.934 117 N CB 0.519 39.034 38.487 0.047 0.000 1.175 117 N HN 0.527 nan 8.380 nan 0.000 0.512 118 E N 1.999 122.277 120.200 0.129 0.000 2.152 118 E HA -0.168 4.158 4.350 -0.040 0.000 0.192 118 E C 1.242 177.982 176.600 0.232 0.000 0.983 118 E CA 0.771 57.320 56.400 0.249 0.000 0.818 118 E CB 0.353 30.257 29.700 0.340 0.000 0.758 118 E HN 0.561 nan 8.360 nan 0.000 0.467 119 K N 0.981 121.450 120.400 0.115 0.000 2.057 119 K HA -0.138 4.158 4.320 -0.040 0.000 0.207 119 K C 2.124 178.766 176.600 0.070 0.000 1.049 119 K CA 1.163 57.485 56.287 0.058 0.000 0.931 119 K CB -0.073 32.444 32.500 0.028 0.000 0.714 119 K HN 0.057 nan 8.250 nan 0.000 0.440 120 A N 1.262 124.129 122.820 0.078 0.000 1.902 120 A HA -0.150 4.146 4.320 -0.040 0.000 0.217 120 A C 2.031 179.677 177.584 0.103 0.000 1.181 120 A CA 1.312 53.396 52.037 0.079 0.000 0.623 120 A CB -0.617 18.425 19.000 0.069 0.000 0.818 120 A HN 0.390 nan 8.150 nan 0.000 0.443 121 L N 0.179 121.470 121.223 0.113 0.000 2.017 121 L HA -0.160 4.156 4.340 -0.040 0.000 0.208 121 L C 2.305 179.302 176.870 0.213 0.000 1.073 121 L CA 2.707 57.605 54.840 0.096 0.000 0.745 121 L CB -0.629 41.377 42.059 -0.088 0.000 0.894 121 L HN 0.485 nan 8.230 nan 0.000 0.432 122 K N -0.639 119.946 120.400 0.308 0.000 2.032 122 K HA -0.218 4.078 4.320 -0.040 0.000 0.209 122 K C 2.277 178.916 176.600 0.065 0.000 1.048 122 K CA 1.711 58.044 56.287 0.078 0.000 0.927 122 K CB -0.155 32.164 32.500 -0.301 0.000 0.712 122 K HN 0.323 nan 8.250 nan 0.000 0.441 123 R N -0.105 120.433 120.500 0.063 0.000 2.096 123 R HA -0.115 4.201 4.340 -0.040 0.000 0.235 123 R C 2.409 178.763 176.300 0.091 0.000 1.127 123 R CA 1.237 57.381 56.100 0.074 0.000 0.968 123 R CB -0.328 30.004 30.300 0.054 0.000 0.861 123 R HN 0.285 nan 8.270 nan 0.000 0.440 124 A N 0.695 123.572 122.820 0.094 0.000 1.873 124 A HA -0.098 4.198 4.320 -0.040 0.000 0.215 124 A C 2.368 179.966 177.584 0.023 0.000 1.186 124 A CA 1.255 53.306 52.037 0.024 0.000 0.616 124 A CB -0.543 18.516 19.000 0.098 0.000 0.823 124 A HN 0.101 nan 8.150 nan 0.000 0.442 125 V N 0.098 120.122 119.914 0.183 0.000 2.287 125 V HA -0.306 3.790 4.120 -0.040 0.000 0.248 125 V C 3.071 179.398 176.094 0.389 0.000 1.053 125 V CA 2.103 64.595 62.300 0.319 0.000 1.027 125 V CB -1.347 30.802 31.823 0.544 0.000 0.646 125 V HN 0.623 nan 8.190 nan 0.000 0.447 126 A N -0.170 122.874 122.820 0.374 0.000 1.908 126 A HA -0.241 4.055 4.320 -0.040 0.000 0.218 126 A C 2.383 180.081 177.584 0.189 0.000 1.181 126 A CA 2.070 54.278 52.037 0.285 0.000 0.627 126 A CB -0.449 18.704 19.000 0.254 0.000 0.818 126 A HN 0.548 nan 8.150 nan 0.000 0.445 127 R N -1.480 119.079 120.500 0.098 0.000 2.127 127 R HA 0.105 4.421 4.340 -0.040 0.000 0.217 127 R C 1.762 178.036 176.300 -0.042 0.000 1.074 127 R CA 1.151 57.265 56.100 0.023 0.000 0.991 127 R CB -0.052 30.238 30.300 -0.017 0.000 0.895 127 R HN 0.406 nan 8.270 nan 0.000 0.450 128 V N -0.980 118.851 119.914 -0.138 0.000 2.627 128 V HA 0.330 4.426 4.120 -0.040 0.000 0.239 128 V C 0.987 176.936 176.094 -0.242 0.000 1.077 128 V CA 1.108 63.232 62.300 -0.293 0.000 1.103 128 V CB 0.672 32.051 31.823 -0.740 0.000 0.802 128 V HN 0.614 nan 8.190 nan 0.000 0.482 129 G N -0.204 108.405 108.800 -0.318 0.000 2.298 129 G HA2 0.022 3.958 3.960 -0.040 0.000 0.309 129 G HA3 0.022 3.958 3.960 -0.040 0.000 0.309 129 G C -3.219 171.419 174.900 -0.437 0.000 1.279 129 G CA -0.759 43.843 45.100 -0.830 0.000 1.042 129 G HN 0.127 nan 8.290 nan 0.000 0.480 130 P HA 0.391 nan 4.420 nan 0.000 0.264 130 P C -0.249 177.075 177.300 0.039 0.000 1.183 130 P CA -0.033 63.060 63.100 -0.012 0.000 0.763 130 P CB 1.007 32.733 31.700 0.044 0.000 0.807 131 V N 3.397 123.376 119.914 0.107 0.000 2.540 131 V HA 0.236 4.332 4.120 -0.040 0.000 0.302 131 V C 0.179 176.353 176.094 0.133 0.000 1.035 131 V CA -0.497 61.889 62.300 0.145 0.000 0.873 131 V CB 2.015 33.926 31.823 0.146 0.000 0.992 131 V HN 0.420 nan 8.190 nan 0.000 0.428 132 S N 3.502 119.313 115.700 0.185 0.000 2.531 132 S HA 0.525 4.971 4.470 -0.040 0.000 0.279 132 S C -0.134 174.505 174.600 0.065 0.000 1.305 132 S CA -0.395 57.890 58.200 0.141 0.000 1.058 132 S CB 1.041 64.385 63.200 0.239 0.000 0.899 132 S HN 0.898 nan 8.310 nan 0.000 0.493 133 V N -0.096 119.813 119.914 -0.008 0.000 3.007 133 V HA 1.020 5.116 4.120 -0.040 0.000 0.311 133 V C -0.431 175.617 176.094 -0.076 0.000 1.120 133 V CA -1.266 61.000 62.300 -0.057 0.000 0.980 133 V CB 1.539 33.291 31.823 -0.119 0.000 1.033 133 V HN 0.901 nan 8.190 nan 0.000 0.429 134 A N 3.829 126.609 122.820 -0.068 0.000 2.355 134 A HA 1.020 5.316 4.320 -0.040 0.000 0.324 134 A C -0.469 177.077 177.584 -0.064 0.000 1.117 134 A CA -0.594 51.405 52.037 -0.064 0.000 0.785 134 A CB 1.270 20.262 19.000 -0.013 0.000 1.254 134 A HN 1.946 nan 8.150 nan 0.000 0.453 135 I N -1.959 118.568 120.570 -0.072 0.000 3.191 135 I HA 0.574 4.720 4.170 -0.040 0.000 0.313 135 I C -1.208 174.861 176.117 -0.081 0.000 1.193 135 I CA -0.984 60.272 61.300 -0.073 0.000 0.968 135 I CB 2.144 40.080 38.000 -0.106 0.000 1.262 135 I HN 0.442 nan 8.210 nan 0.000 0.456 136 D N 2.691 123.047 120.400 -0.074 0.000 2.352 136 D HA 0.505 5.121 4.640 -0.040 0.000 0.245 136 D C 0.377 176.535 176.300 -0.237 0.000 1.224 136 D CA -0.054 53.895 54.000 -0.084 0.000 0.879 136 D CB 1.527 42.317 40.800 -0.017 0.000 1.057 136 D HN 0.734 nan 8.370 nan 0.000 0.491 137 A N 2.895 125.514 122.820 -0.336 0.000 2.500 137 A HA 0.105 4.401 4.320 -0.040 0.000 0.267 137 A C 1.718 179.187 177.584 -0.191 0.000 1.290 137 A CA 0.235 51.856 52.037 -0.693 0.000 0.928 137 A CB -0.208 18.275 19.000 -0.862 0.000 1.066 137 A HN 0.501 nan 8.150 nan 0.000 0.516 138 S N -0.244 115.424 115.700 -0.053 0.000 2.481 138 S HA 0.135 4.581 4.470 -0.040 0.000 0.231 138 S C 0.688 175.359 174.600 0.118 0.000 0.996 138 S CA 0.013 58.236 58.200 0.038 0.000 0.942 138 S CB -0.618 62.600 63.200 0.030 0.000 0.768 138 S HN 0.432 nan 8.310 nan 0.000 0.520 139 L N 1.740 123.067 121.223 0.173 0.000 2.426 139 L HA 0.187 4.503 4.340 -0.040 0.000 0.271 139 L C 2.037 179.101 176.870 0.323 0.000 1.169 139 L CA -0.137 54.847 54.840 0.240 0.000 0.836 139 L CB 0.417 42.650 42.059 0.289 0.000 1.112 139 L HN 0.164 nan 8.230 nan 0.000 0.465 140 T N 0.306 115.038 114.554 0.298 0.000 2.803 140 T HA -0.162 4.164 4.350 -0.040 0.000 0.269 140 T C 1.876 176.859 174.700 0.472 0.000 1.052 140 T CA 1.902 64.241 62.100 0.399 0.000 1.136 140 T CB 0.007 69.038 68.868 0.271 0.000 0.864 140 T HN 0.866 nan 8.240 nan 0.000 0.467 141 S N -0.063 115.879 115.700 0.404 0.000 2.399 141 S HA -0.078 4.368 4.470 -0.040 0.000 0.231 141 S C 1.770 176.642 174.600 0.454 0.000 1.022 141 S CA 0.983 59.459 58.200 0.458 0.000 0.983 141 S CB -0.875 62.628 63.200 0.506 0.000 0.803 141 S HN 0.627 nan 8.310 nan 0.000 0.480 142 F N 2.319 122.393 119.950 0.208 0.000 2.149 142 F HA 0.048 4.552 4.527 -0.037 0.000 0.294 142 F C 2.761 178.726 175.800 0.276 0.000 1.095 142 F CA 1.289 59.216 58.000 -0.121 0.000 1.276 142 F CB -0.308 38.611 39.000 -0.136 0.000 1.023 142 F HN 0.067 nan 8.300 nan 0.000 0.480 143 Q N -0.354 119.773 119.800 0.545 0.000 2.181 143 Q HA -0.176 4.141 4.340 -0.040 0.000 0.205 143 Q C 1.520 177.611 176.000 0.151 0.000 0.980 143 Q CA 1.511 57.560 55.803 0.409 0.000 0.862 143 Q CB -0.480 28.334 28.738 0.126 0.000 0.905 143 Q HN 0.494 nan 8.270 nan 0.000 0.429 144 F N -0.908 119.186 119.950 0.240 0.000 2.639 144 F HA 0.117 4.620 4.527 -0.039 0.000 0.300 144 F C 0.432 176.204 175.800 -0.046 0.000 1.109 144 F CA -0.942 57.110 58.000 0.087 0.000 1.335 144 F CB -0.195 38.845 39.000 0.067 0.000 1.014 144 F HN -0.022 nan 8.300 nan 0.000 0.537 145 Y N 1.441 121.657 120.300 -0.140 0.000 2.811 145 Y HA -0.016 4.511 4.550 -0.039 0.000 0.334 145 Y C 1.465 177.118 175.900 -0.411 0.000 1.247 145 Y CA 0.459 58.377 58.100 -0.304 0.000 1.526 145 Y CB 0.854 38.977 38.460 -0.562 0.000 1.284 145 Y HN 0.169 nan 8.280 nan 0.000 0.586 146 S N 2.581 117.644 115.700 -1.062 0.000 2.818 146 S HA 0.433 4.879 4.470 -0.040 0.000 0.251 146 S C -0.454 173.554 174.600 -0.987 0.000 1.083 146 S CA -0.347 57.342 58.200 -0.852 0.000 0.871 146 S CB 0.576 63.530 63.200 -0.411 0.000 0.831 146 S HN 0.461 nan 8.310 nan 0.000 0.470 147 K N 0.543 120.316 120.400 -1.045 0.000 2.555 147 K HA 0.663 4.959 4.320 -0.040 0.000 0.279 147 K C 0.071 176.543 176.600 -0.215 0.000 0.986 147 K CA 0.236 56.224 56.287 -0.499 0.000 0.880 147 K CB 1.233 33.591 32.500 -0.236 0.000 1.474 147 K HN 0.679 nan 8.250 nan 0.000 0.433 148 G N -0.487 108.338 108.800 0.041 0.000 2.685 148 G HA2 -0.188 3.748 3.960 -0.040 0.000 0.387 148 G HA3 -0.188 3.748 3.960 -0.040 0.000 0.387 148 G C -1.263 173.809 174.900 0.287 0.000 1.324 148 G CA -0.595 44.591 45.100 0.142 0.000 0.878 148 G HN 0.307 nan 8.290 nan 0.000 0.527 149 V N 1.258 121.314 119.914 0.236 0.000 2.348 149 V HA 0.402 4.498 4.120 -0.040 0.000 0.270 149 V C 0.321 176.615 176.094 0.333 0.000 1.037 149 V CA -0.327 62.129 62.300 0.259 0.000 0.872 149 V CB 0.801 32.749 31.823 0.208 0.000 1.002 149 V HN 0.840 nan 8.190 nan 0.000 0.464 150 Y N 6.734 127.190 120.300 0.260 0.000 2.544 150 Y HA 0.362 4.888 4.550 -0.040 0.000 0.330 150 Y C -0.733 175.368 175.900 0.335 0.000 1.136 150 Y CA -0.260 58.010 58.100 0.284 0.000 1.417 150 Y CB 0.197 38.754 38.460 0.162 0.000 1.229 150 Y HN 0.623 nan 8.280 nan 0.000 0.532 151 Y N 6.266 126.285 120.300 -0.469 0.000 2.401 151 Y HA 0.384 4.910 4.550 -0.040 0.000 0.330 151 Y C -1.922 173.684 175.900 -0.490 0.000 1.071 151 Y CA -1.241 56.610 58.100 -0.414 0.000 1.049 151 Y CB 1.245 39.637 38.460 -0.113 0.000 1.239 151 Y HN 0.681 nan 8.280 nan 0.000 0.437 152 D N 4.914 124.650 120.400 -1.106 0.000 2.686 152 D HA 0.139 4.755 4.640 -0.040 0.000 0.249 152 D C 0.412 176.261 176.300 -0.752 0.000 1.260 152 D CA -0.291 53.294 54.000 -0.692 0.000 0.910 152 D CB 1.510 42.130 40.800 -0.300 0.000 1.323 152 D HN 0.899 nan 8.370 nan 0.000 0.561 153 E N 1.197 121.044 120.200 -0.587 0.000 2.333 153 E HA -0.095 4.231 4.350 -0.040 0.000 0.198 153 E C 0.651 177.169 176.600 -0.137 0.000 1.007 153 E CA 0.743 56.956 56.400 -0.313 0.000 0.845 153 E CB 0.121 29.797 29.700 -0.041 0.000 0.766 153 E HN 0.085 nan 8.360 nan 0.000 0.507 154 S N 0.071 115.707 115.700 -0.107 0.000 2.562 154 S HA 0.025 4.471 4.470 -0.040 0.000 0.221 154 S C 0.688 175.282 174.600 -0.011 0.000 0.975 154 S CA -0.170 58.011 58.200 -0.030 0.000 0.918 154 S CB -0.159 63.044 63.200 0.004 0.000 0.772 154 S HN 0.402 nan 8.310 nan 0.000 0.531 155 c N 3.607 122.184 118.600 -0.038 0.000 2.642 155 c HA 0.205 4.751 4.570 -0.040 0.000 0.420 155 c C 0.588 174.689 174.090 0.020 0.000 1.349 155 c CA -0.508 55.832 56.329 0.018 0.000 1.821 155 c CB -0.732 41.799 42.510 0.034 0.000 2.637 155 c HN 0.382 nan 8.230 nan 0.000 0.605 156 N N 1.893 120.611 118.700 0.031 0.000 2.546 156 N HA 0.147 4.863 4.740 -0.040 0.000 0.238 156 N C 0.938 176.466 175.510 0.029 0.000 0.984 156 N CA 0.051 53.118 53.050 0.028 0.000 0.935 156 N CB 1.369 39.871 38.487 0.025 0.000 1.122 156 N HN 0.796 nan 8.380 nan 0.000 0.510 157 S N 1.627 117.348 115.700 0.036 0.000 2.469 157 S HA -0.082 4.364 4.470 -0.040 0.000 0.238 157 S C 0.490 175.106 174.600 0.025 0.000 0.998 157 S CA 0.790 59.012 58.200 0.036 0.000 0.957 157 S CB 0.115 63.343 63.200 0.046 0.000 0.764 157 S HN 0.481 nan 8.310 nan 0.000 0.514 158 D N 1.357 121.772 120.400 0.024 0.000 2.340 158 D HA 0.142 4.758 4.640 -0.040 0.000 0.217 158 D C -0.038 176.274 176.300 0.020 0.000 1.081 158 D CA 0.115 54.128 54.000 0.021 0.000 0.842 158 D CB -0.178 40.634 40.800 0.020 0.000 0.934 158 D HN 0.381 nan 8.370 nan 0.000 0.511 159 N N 1.373 120.084 118.700 0.018 0.000 3.044 159 N HA 0.128 4.844 4.740 -0.040 0.000 0.254 159 N C -1.016 174.501 175.510 0.012 0.000 1.253 159 N CA -0.227 52.832 53.050 0.016 0.000 0.944 159 N CB 0.026 38.523 38.487 0.015 0.000 1.217 159 N HN -0.039 nan 8.380 nan 0.000 0.498 160 L N 2.607 123.842 121.223 0.020 0.000 2.283 160 L HA 0.319 4.635 4.340 -0.040 0.000 0.287 160 L C 0.578 177.464 176.870 0.027 0.000 1.073 160 L CA -0.408 54.445 54.840 0.021 0.000 0.822 160 L CB 0.353 42.435 42.059 0.038 0.000 1.186 160 L HN 0.502 nan 8.230 nan 0.000 0.436 161 N N 0.050 118.763 118.700 0.021 0.000 2.118 161 N HA 0.076 4.792 4.740 -0.040 0.000 0.226 161 N C -0.228 175.346 175.510 0.107 0.000 1.305 161 N CA -0.432 52.642 53.050 0.040 0.000 0.890 161 N CB 0.385 38.886 38.487 0.025 0.000 1.118 161 N HN 0.541 nan 8.380 nan 0.000 0.511 162 H N 0.115 119.146 119.070 -0.065 0.000 2.974 162 H HA 0.776 5.308 4.556 -0.041 0.000 0.366 162 H C -1.729 173.542 175.328 -0.095 0.000 1.155 162 H CA -0.828 55.168 56.048 -0.086 0.000 1.186 162 H CB 1.843 31.494 29.762 -0.184 0.000 1.799 162 H HN 0.236 nan 8.280 nan 0.000 0.541 163 A N 3.782 126.260 122.820 -0.570 0.000 2.318 163 A HA 0.748 5.044 4.320 -0.040 0.000 0.324 163 A C -0.697 176.534 177.584 -0.588 0.000 1.170 163 A CA 0.102 51.905 52.037 -0.390 0.000 0.810 163 A CB 0.396 19.314 19.000 -0.136 0.000 1.198 163 A HN 0.843 nan 8.150 nan 0.000 0.484 164 V N -0.180 119.525 119.914 -0.348 0.000 3.076 164 V HA 0.881 4.977 4.120 -0.040 0.000 0.311 164 V C -1.285 174.738 176.094 -0.118 0.000 1.346 164 V CA -0.926 61.206 62.300 -0.281 0.000 1.056 164 V CB 1.519 33.191 31.823 -0.252 0.000 1.093 164 V HN 1.083 nan 8.190 nan 0.000 0.468 165 L N 1.430 122.615 121.223 -0.063 0.000 2.406 165 L HA 0.917 5.233 4.340 -0.040 0.000 0.272 165 L C 0.087 177.009 176.870 0.087 0.000 0.980 165 L CA -0.328 54.526 54.840 0.023 0.000 0.831 165 L CB 1.218 43.300 42.059 0.038 0.000 1.253 165 L HN 1.198 nan 8.230 nan 0.000 0.406 166 A N 4.370 127.254 122.820 0.106 0.000 2.350 166 A HA 0.495 4.791 4.320 -0.040 0.000 0.293 166 A C 0.742 178.486 177.584 0.268 0.000 1.231 166 A CA 0.108 52.261 52.037 0.192 0.000 0.883 166 A CB 0.249 19.316 19.000 0.112 0.000 1.133 166 A HN 1.219 nan 8.150 nan 0.000 0.533 167 V N 0.872 120.982 119.914 0.327 0.000 3.621 167 V HA 0.639 4.735 4.120 -0.040 0.000 0.285 167 V C 0.661 176.985 176.094 0.384 0.000 1.346 167 V CA 0.675 63.192 62.300 0.362 0.000 1.104 167 V CB -0.877 31.154 31.823 0.348 0.000 0.913 167 V HN 1.562 nan 8.190 nan 0.000 0.432 168 G N -0.096 108.925 108.800 0.369 0.000 2.323 168 G HA2 0.502 4.438 3.960 -0.040 0.000 0.291 168 G HA3 0.502 4.438 3.960 -0.040 0.000 0.291 168 G C -1.511 173.611 174.900 0.371 0.000 1.278 168 G CA -0.076 45.147 45.100 0.205 0.000 0.860 168 G HN 1.210 nan 8.290 nan 0.000 0.504 169 Y N -2.498 117.874 120.300 0.121 0.000 2.702 169 Y HA 0.840 5.365 4.550 -0.040 0.000 0.336 169 Y C 0.224 175.981 175.900 -0.239 0.000 1.203 169 Y CA -0.332 57.738 58.100 -0.051 0.000 1.072 169 Y CB 1.007 39.309 38.460 -0.263 0.000 1.327 169 Y HN 2.063 nan 8.280 nan 0.000 0.456 170 G N 0.609 109.164 108.800 -0.410 0.000 2.435 170 G HA2 0.468 4.404 3.960 -0.040 0.000 0.228 170 G HA3 0.468 4.404 3.960 -0.040 0.000 0.228 170 G C -2.353 172.095 174.900 -0.753 0.000 1.198 170 G CA -0.293 44.504 45.100 -0.505 0.000 0.948 170 G HN 1.135 nan 8.290 nan 0.000 0.487 171 I N 0.225 120.519 120.570 -0.460 0.000 2.692 171 I HA 0.655 4.801 4.170 -0.040 0.000 0.293 171 I C -1.416 174.728 176.117 0.044 0.000 1.200 171 I CA -0.669 60.507 61.300 -0.207 0.000 1.036 171 I CB 2.292 40.216 38.000 -0.127 0.000 1.258 171 I HN 0.629 nan 8.210 nan 0.000 0.421 172 Q N 7.052 126.947 119.800 0.159 0.000 2.290 172 Q HA 0.389 4.705 4.340 -0.040 0.000 0.269 172 Q C -0.932 175.117 176.000 0.080 0.000 1.016 172 Q CA -0.630 55.261 55.803 0.147 0.000 0.754 172 Q CB 1.447 30.297 28.738 0.187 0.000 1.247 172 Q HN 0.617 nan 8.270 nan 0.000 0.451 173 K N 2.960 123.386 120.400 0.044 0.000 3.156 173 K HA -0.296 4.000 4.320 -0.040 0.000 0.266 173 K C 0.569 177.179 176.600 0.017 0.000 0.966 173 K CA 0.729 57.031 56.287 0.025 0.000 0.719 173 K CB -1.757 30.758 32.500 0.026 0.000 1.333 173 K HN 1.159 nan 8.250 nan 0.000 0.468 174 G N -0.426 108.378 108.800 0.007 0.000 2.179 174 G HA2 -0.348 3.588 3.960 -0.040 0.000 0.260 174 G HA3 -0.348 3.588 3.960 -0.040 0.000 0.260 174 G C -0.220 174.672 174.900 -0.012 0.000 0.977 174 G CA 0.474 45.568 45.100 -0.009 0.000 0.641 174 G HN 0.562 nan 8.290 nan 0.000 0.533 175 N N 1.015 119.723 118.700 0.013 0.000 2.457 175 N HA 0.446 5.162 4.740 -0.040 0.000 0.250 175 N C -0.012 175.509 175.510 0.019 0.000 0.982 175 N CA -0.535 52.528 53.050 0.020 0.000 0.941 175 N CB 0.973 39.497 38.487 0.062 0.000 1.120 175 N HN 0.251 nan 8.380 nan 0.000 0.505 176 K N 2.733 123.099 120.400 -0.056 0.000 2.382 176 K HA 0.101 4.398 4.320 -0.040 0.000 0.275 176 K C -0.091 176.446 176.600 -0.104 0.000 1.009 176 K CA -0.021 56.171 56.287 -0.158 0.000 0.970 176 K CB 0.337 32.718 32.500 -0.199 0.000 0.934 176 K HN 0.677 nan 8.250 nan 0.000 0.479 177 H N -0.245 118.739 119.070 -0.143 0.000 3.008 177 H HA 0.303 4.835 4.556 -0.040 0.000 0.354 177 H C -1.416 173.783 175.328 -0.216 0.000 1.252 177 H CA -1.166 54.824 56.048 -0.096 0.000 1.117 177 H CB 0.719 30.512 29.762 0.052 0.000 1.857 177 H HN 0.526 nan 8.280 nan 0.000 0.547 178 W N 1.305 122.842 121.300 0.396 0.000 2.469 178 W HA 0.526 5.165 4.660 -0.036 0.000 0.320 178 W C -0.104 176.636 176.519 0.368 0.000 1.086 178 W CA -0.885 56.676 57.345 0.360 0.000 1.211 178 W CB 1.337 30.946 29.460 0.250 0.000 1.298 178 W HN 0.312 nan 8.180 nan 0.000 0.525 179 I N 5.473 126.391 120.570 0.580 0.000 2.312 179 I HA 0.195 4.341 4.170 -0.040 0.000 0.291 179 I C -0.361 175.989 176.117 0.388 0.000 1.031 179 I CA -0.553 60.971 61.300 0.372 0.000 1.293 179 I CB 0.181 38.337 38.000 0.261 0.000 1.403 179 I HN 0.113 nan 8.210 nan 0.000 0.484 180 I N 6.863 127.644 120.570 0.352 0.000 2.389 180 I HA 0.286 4.432 4.170 -0.040 0.000 0.288 180 I C 0.076 176.314 176.117 0.202 0.000 0.999 180 I CA -0.709 60.748 61.300 0.261 0.000 1.129 180 I CB 1.579 39.696 38.000 0.195 0.000 1.288 180 I HN 0.562 nan 8.210 nan 0.000 0.444 181 K N 5.305 125.730 120.400 0.041 0.000 2.248 181 K HA 0.239 4.535 4.320 -0.040 0.000 0.281 181 K C -0.201 176.208 176.600 -0.319 0.000 1.054 181 K CA -0.355 55.696 56.287 -0.394 0.000 0.903 181 K CB 0.880 33.225 32.500 -0.258 0.000 1.077 181 K HN 0.492 nan 8.250 nan 0.000 0.474 182 N N 0.605 119.065 118.700 -0.400 0.000 2.491 182 N HA 0.205 4.921 4.740 -0.040 0.000 0.279 182 N C -0.625 174.595 175.510 -0.482 0.000 1.236 182 N CA -0.386 52.364 53.050 -0.499 0.000 0.982 182 N CB 1.400 39.443 38.487 -0.739 0.000 1.194 182 N HN 0.550 nan 8.380 nan 0.000 0.582 183 S N -0.477 114.858 115.700 -0.608 0.000 2.668 183 S HA 0.285 4.731 4.470 -0.040 0.000 0.244 183 S C -0.507 173.890 174.600 -0.339 0.000 1.140 183 S CA -0.677 57.194 58.200 -0.548 0.000 1.134 183 S CB -0.479 62.291 63.200 -0.717 0.000 0.954 183 S HN 0.526 nan 8.310 nan 0.000 0.490 184 W N 2.126 123.206 121.300 -0.366 0.000 2.771 184 W HA 0.614 5.248 4.660 -0.043 0.000 0.412 184 W C 1.040 177.478 176.519 -0.135 0.000 0.965 184 W CA -0.436 56.720 57.345 -0.315 0.000 2.045 184 W CB -0.246 28.896 29.460 -0.529 0.000 1.176 184 W HN 0.755 nan 8.180 nan 0.000 0.634 185 G N 0.821 109.652 108.800 0.052 0.000 2.730 185 G HA2 -0.257 3.679 3.960 -0.040 0.000 0.686 185 G HA3 -0.257 3.679 3.960 -0.040 0.000 0.686 185 G C 0.640 175.615 174.900 0.124 0.000 1.343 185 G CA -0.386 44.749 45.100 0.059 0.000 0.826 185 G HN 0.208 nan 8.290 nan 0.000 0.582 186 E N 0.142 120.399 120.200 0.095 0.000 2.338 186 E HA -0.086 4.240 4.350 -0.040 0.000 0.197 186 E C 2.040 178.717 176.600 0.128 0.000 1.007 186 E CA 1.127 57.597 56.400 0.116 0.000 0.849 186 E CB -0.007 29.747 29.700 0.091 0.000 0.774 186 E HN 0.541 nan 8.360 nan 0.000 0.506 187 N N -0.217 118.560 118.700 0.127 0.000 2.467 187 N HA -0.045 4.671 4.740 -0.040 0.000 0.184 187 N C -0.098 175.496 175.510 0.141 0.000 1.106 187 N CA 0.079 53.192 53.050 0.104 0.000 0.892 187 N CB 0.119 38.653 38.487 0.078 0.000 0.969 187 N HN 0.157 nan 8.380 nan 0.000 0.454 188 W N 1.480 122.806 121.300 0.043 0.000 2.381 188 W HA 0.456 5.094 4.660 -0.036 0.000 0.329 188 W C 1.143 177.708 176.519 0.077 0.000 1.157 188 W CA 0.513 57.898 57.345 0.066 0.000 1.240 188 W CB 0.349 29.904 29.460 0.158 0.000 1.199 188 W HN 0.174 nan 8.180 nan 0.000 0.579 189 G N 3.529 111.612 108.800 -1.196 0.000 2.596 189 G HA2 -0.398 3.538 3.960 -0.040 0.000 0.295 189 G HA3 -0.398 3.538 3.960 -0.040 0.000 0.295 189 G C -0.183 174.523 174.900 -0.323 0.000 1.240 189 G CA 0.518 45.017 45.100 -1.002 0.000 0.985 189 G HN 0.883 nan 8.290 nan 0.000 0.555 190 N N 1.728 120.390 118.700 -0.063 0.000 2.678 190 N HA 0.333 5.049 4.740 -0.040 0.000 0.231 190 N C 0.393 175.987 175.510 0.140 0.000 1.038 190 N CA 0.294 53.361 53.050 0.029 0.000 0.932 190 N CB -0.417 38.123 38.487 0.088 0.000 1.176 190 N HN 0.682 nan 8.380 nan 0.000 0.511 191 K N 1.949 122.410 120.400 0.103 0.000 3.035 191 K HA -0.229 4.067 4.320 -0.040 0.000 0.262 191 K C 0.676 177.435 176.600 0.265 0.000 1.024 191 K CA 0.755 57.140 56.287 0.164 0.000 0.748 191 K CB -1.642 30.951 32.500 0.154 0.000 1.247 191 K HN 0.842 nan 8.250 nan 0.000 0.482 192 G N -1.696 107.251 108.800 0.244 0.000 2.194 192 G HA2 -0.328 3.608 3.960 -0.040 0.000 0.236 192 G HA3 -0.328 3.608 3.960 -0.040 0.000 0.236 192 G C -0.184 174.794 174.900 0.129 0.000 0.987 192 G CA 0.331 45.570 45.100 0.232 0.000 0.635 192 G HN 0.286 nan 8.290 nan 0.000 0.520 193 Y N -0.391 120.036 120.300 0.213 0.000 2.496 193 Y HA 0.806 5.332 4.550 -0.039 0.000 0.331 193 Y C 0.470 176.434 175.900 0.106 0.000 1.140 193 Y CA -0.867 57.335 58.100 0.170 0.000 1.166 193 Y CB 1.733 40.250 38.460 0.095 0.000 1.249 193 Y HN 0.253 nan 8.280 nan 0.000 0.479 194 I N 2.307 122.976 120.570 0.165 0.000 2.686 194 I HA 0.413 4.559 4.170 -0.040 0.000 0.295 194 I C -1.762 174.305 176.117 -0.083 0.000 1.114 194 I CA -0.835 60.292 61.300 -0.289 0.000 1.038 194 I CB 1.398 39.004 38.000 -0.658 0.000 1.238 194 I HN 0.455 nan 8.210 nan 0.000 0.420 195 L N 7.652 128.807 121.223 -0.113 0.000 2.265 195 L HA 0.466 4.782 4.340 -0.040 0.000 0.288 195 L C -0.452 176.495 176.870 0.128 0.000 1.058 195 L CA -0.244 54.592 54.840 -0.005 0.000 0.809 195 L CB 1.162 43.122 42.059 -0.164 0.000 1.179 195 L HN 0.544 nan 8.230 nan 0.000 0.429 196 M N 2.750 122.531 119.600 0.302 0.000 2.364 196 M HA 0.468 4.924 4.480 -0.040 0.000 0.334 196 M C 0.253 176.830 176.300 0.463 0.000 1.107 196 M CA -0.604 54.956 55.300 0.433 0.000 0.988 196 M CB 2.035 34.922 32.600 0.479 0.000 1.673 196 M HN 0.655 nan 8.290 nan 0.000 0.441 197 A N 3.179 126.243 122.820 0.407 0.000 2.567 197 A HA 0.145 4.441 4.320 -0.040 0.000 0.240 197 A C -0.031 177.743 177.584 0.315 0.000 1.053 197 A CA 0.476 52.694 52.037 0.302 0.000 0.755 197 A CB 0.014 19.185 19.000 0.286 0.000 0.978 197 A HN 0.907 nan 8.150 nan 0.000 0.507 198 R N 2.130 122.675 120.500 0.075 0.000 2.589 198 R HA 0.402 4.718 4.340 -0.040 0.000 0.293 198 R C 0.202 176.479 176.300 -0.039 0.000 0.963 198 R CA -0.190 55.854 56.100 -0.094 0.000 0.905 198 R CB 0.393 30.232 30.300 -0.768 0.000 1.144 198 R HN 0.964 nan 8.270 nan 0.000 0.459 199 N N 1.946 120.676 118.700 0.051 0.000 2.747 199 N HA -0.154 4.562 4.740 -0.040 0.000 0.249 199 N C -0.962 174.563 175.510 0.025 0.000 1.107 199 N CA 0.498 53.564 53.050 0.028 0.000 0.707 199 N CB -0.206 38.252 38.487 -0.049 0.000 1.054 199 N HN 0.476 nan 8.380 nan 0.000 0.555 200 K N 1.171 121.613 120.400 0.071 0.000 3.045 200 K HA 0.171 4.467 4.320 -0.040 0.000 0.214 200 K C 0.347 177.024 176.600 0.129 0.000 1.213 200 K CA -0.435 55.876 56.287 0.041 0.000 1.111 200 K CB 0.075 32.549 32.500 -0.044 0.000 1.454 200 K HN 0.278 nan 8.250 nan 0.000 0.498 201 N N 2.354 121.117 118.700 0.105 0.000 2.738 201 N HA -0.258 4.458 4.740 -0.040 0.000 0.249 201 N C -0.524 175.068 175.510 0.136 0.000 1.047 201 N CA 0.966 54.081 53.050 0.109 0.000 0.707 201 N CB -1.428 37.120 38.487 0.102 0.000 0.937 201 N HN 0.614 nan 8.380 nan 0.000 0.545 202 N N -2.285 116.511 118.700 0.160 0.000 2.738 202 N HA -0.193 4.523 4.740 -0.040 0.000 0.249 202 N C -0.336 175.274 175.510 0.166 0.000 1.047 202 N CA 1.176 54.322 53.050 0.159 0.000 0.707 202 N CB -1.347 37.203 38.487 0.105 0.000 0.937 202 N HN 0.799 nan 8.380 nan 0.000 0.545 203 A N 0.380 123.338 122.820 0.230 0.000 2.546 203 A HA 0.346 4.642 4.320 -0.040 0.000 0.243 203 A C 1.828 179.527 177.584 0.192 0.000 1.063 203 A CA 0.622 52.802 52.037 0.239 0.000 0.757 203 A CB -0.260 18.958 19.000 0.362 0.000 0.991 203 A HN 1.334 nan 8.150 nan 0.000 0.503 204 c N 0.658 119.339 118.600 0.135 0.000 4.320 204 c HA -0.167 4.379 4.570 -0.040 0.000 0.281 204 c C 1.732 175.857 174.090 0.059 0.000 1.432 204 c CA 0.869 57.261 56.329 0.104 0.000 1.884 204 c CB -2.234 40.373 42.510 0.161 0.000 1.378 204 c HN 2.868 nan 8.230 nan 0.000 0.771 205 G N -0.617 108.219 108.800 0.061 0.000 2.147 205 G HA2 -0.330 3.606 3.960 -0.040 0.000 0.244 205 G HA3 -0.330 3.606 3.960 -0.040 0.000 0.244 205 G C 0.507 175.405 174.900 -0.004 0.000 1.005 205 G CA 0.499 45.616 45.100 0.029 0.000 0.713 205 G HN 0.996 nan 8.290 nan 0.000 0.515 206 I N 0.110 120.676 120.570 -0.007 0.000 2.315 206 I HA 0.049 4.195 4.170 -0.040 0.000 0.251 206 I C 2.417 178.427 176.117 -0.178 0.000 1.125 206 I CA 2.507 63.738 61.300 -0.114 0.000 1.392 206 I CB 0.075 37.963 38.000 -0.186 0.000 1.065 206 I HN 0.484 nan 8.210 nan 0.000 0.424 207 A N -0.544 122.214 122.820 -0.103 0.000 2.460 207 A HA 0.171 4.467 4.320 -0.040 0.000 0.258 207 A C 1.415 178.975 177.584 -0.040 0.000 1.300 207 A CA -0.100 51.884 52.037 -0.089 0.000 0.913 207 A CB -0.473 18.507 19.000 -0.035 0.000 1.031 207 A HN 0.378 nan 8.150 nan 0.000 0.512 208 N N -0.581 118.099 118.700 -0.034 0.000 2.416 208 N HA 0.087 4.803 4.740 -0.040 0.000 0.177 208 N C -0.051 175.437 175.510 -0.036 0.000 1.036 208 N CA 0.784 53.821 53.050 -0.022 0.000 0.901 208 N CB 0.306 38.787 38.487 -0.010 0.000 0.976 208 N HN 0.371 nan 8.380 nan 0.000 0.444 209 L N 0.035 121.231 121.223 -0.046 0.000 2.559 209 L HA 0.482 4.798 4.340 -0.040 0.000 0.276 209 L C -1.128 175.716 176.870 -0.043 0.000 1.457 209 L CA -0.253 54.550 54.840 -0.060 0.000 0.708 209 L CB 0.410 42.427 42.059 -0.071 0.000 0.987 209 L HN -0.136 nan 8.230 nan 0.000 0.518 210 A N 0.697 123.503 122.820 -0.024 0.000 2.312 210 A HA 0.946 5.242 4.320 -0.040 0.000 0.326 210 A C -0.151 177.471 177.584 0.063 0.000 1.172 210 A CA 0.235 52.278 52.037 0.011 0.000 0.821 210 A CB 1.030 20.021 19.000 -0.014 0.000 1.166 210 A HN 0.576 nan 8.150 nan 0.000 0.493 211 S N 0.210 115.990 115.700 0.134 0.000 2.565 211 S HA 0.842 5.288 4.470 -0.040 0.000 0.269 211 S C -0.846 173.903 174.600 0.249 0.000 1.153 211 S CA -0.701 57.591 58.200 0.153 0.000 0.835 211 S CB 1.035 64.355 63.200 0.200 0.000 1.122 211 S HN 1.670 nan 8.310 nan 0.000 0.462 212 F N -1.300 118.683 119.950 0.056 0.000 2.588 212 F HA 0.924 5.429 4.527 -0.037 0.000 0.310 212 F C -3.218 172.329 175.800 -0.422 0.000 1.082 212 F CA -2.514 55.387 58.000 -0.164 0.000 0.929 212 F CB 1.366 40.314 39.000 -0.086 0.000 1.254 212 F HN 0.449 nan 8.300 nan 0.000 0.455 213 P HA 0.272 nan 4.420 nan 0.000 0.281 213 P C -1.515 175.738 177.300 -0.078 0.000 1.249 213 P CA -0.493 62.258 63.100 -0.581 0.000 0.810 213 P CB 1.710 32.973 31.700 -0.729 0.000 1.008 214 K N 2.215 122.578 120.400 -0.061 0.000 2.172 214 K HA 0.599 4.895 4.320 -0.040 0.000 0.276 214 K C 0.168 176.765 176.600 -0.006 0.000 1.013 214 K CA -0.474 55.824 56.287 0.019 0.000 0.913 214 K CB 1.300 33.799 32.500 -0.001 0.000 1.055 214 K HN 0.517 nan 8.250 nan 0.000 0.461 215 M N 0.000 119.602 119.600 0.004 0.000 2.572 215 M HA 0.000 4.456 4.480 -0.040 0.000 0.227 215 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 215 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411