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 2c2l_1_A DATA FIRST_RESID 24 DATA SEQUENCE SPSAQELKEQ GNRLFVGRKY PEAAACYGRA ITRNPLVAVY YTNRALCYLK DATA SEQUENCE MQQPEQALAD CRRALELDGQ SVKAHFFLGQ CQLEMESYDE AIANLQRAYS DATA SEQUENCE LAKEQRLNFG DDIPSALRIA KKKRWNSIEE RRIHQESELH SYLTRLIAAE DATA SEQUENCE RERELEECQR NHEGHEDDGH IRAQQACIEA KHDKYMADMD ELFSQVDEKR DATA SEQUENCE KKRDIPDYLC GKISFELMRE PCITPSGITY DRKDIEEHLQ RVGHFNPVTR DATA SEQUENCE SPLTQEQLIP NLAMKEVIDA FISENGWVED Y 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 24 S HA 0.000 nan 4.470 nan 0.000 0.327 24 S C 0.000 174.598 174.600 -0.004 0.000 1.055 24 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 24 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 25 P HA 0.530 nan 4.420 nan 0.000 0.284 25 P C -0.521 176.775 177.300 -0.007 0.000 1.253 25 P CA -0.050 63.044 63.100 -0.010 0.000 0.800 25 P CB 1.504 33.192 31.700 -0.020 0.000 0.961 26 S N 0.773 116.473 115.700 -0.000 0.000 2.592 26 S HA 0.361 4.832 4.470 0.002 0.000 0.271 26 S C 1.381 175.982 174.600 0.001 0.000 1.326 26 S CA -0.125 58.081 58.200 0.011 0.000 1.024 26 S CB 1.109 64.323 63.200 0.023 0.000 0.921 26 S HN 0.610 nan 8.310 nan 0.000 0.527 27 A N 1.936 124.765 122.820 0.016 0.000 1.908 27 A HA -0.130 4.191 4.320 0.002 0.000 0.218 27 A C 2.281 179.856 177.584 -0.014 0.000 1.181 27 A CA 1.414 53.439 52.037 -0.020 0.000 0.627 27 A CB -0.903 18.148 19.000 0.085 0.000 0.818 27 A HN 0.829 nan 8.150 nan 0.000 0.445 28 Q N -0.349 119.499 119.800 0.080 0.000 2.291 28 Q HA -0.152 4.189 4.340 0.002 0.000 0.206 28 Q C 1.734 177.763 176.000 0.049 0.000 0.976 28 Q CA 1.573 57.437 55.803 0.102 0.000 0.875 28 Q CB -0.211 28.588 28.738 0.102 0.000 0.927 28 Q HN 0.844 nan 8.270 nan 0.000 0.450 29 E N -0.141 120.069 120.200 0.017 0.000 2.086 29 E HA -0.005 4.346 4.350 0.002 0.000 0.190 29 E C 2.095 178.685 176.600 -0.016 0.000 0.975 29 E CA 0.217 56.620 56.400 0.006 0.000 0.813 29 E CB 0.095 29.796 29.700 0.001 0.000 0.768 29 E HN 0.236 nan 8.360 nan 0.000 0.457 30 L N 1.337 122.530 121.223 -0.049 0.000 2.131 30 L HA -0.170 4.171 4.340 0.002 0.000 0.210 30 L C 2.625 179.454 176.870 -0.069 0.000 1.092 30 L CA 1.124 55.915 54.840 -0.082 0.000 0.759 30 L CB -0.430 41.556 42.059 -0.122 0.000 0.903 30 L HN 0.086 nan 8.230 nan 0.000 0.435 31 K N 0.828 121.190 120.400 -0.062 0.000 2.001 31 K HA -0.180 4.141 4.320 0.002 0.000 0.208 31 K C 1.883 178.567 176.600 0.140 0.000 1.048 31 K CA 1.397 57.725 56.287 0.069 0.000 0.932 31 K CB 0.001 32.524 32.500 0.037 0.000 0.715 31 K HN 0.306 nan 8.250 nan 0.000 0.437 32 E N 0.483 120.730 120.200 0.078 0.000 2.070 32 E HA -0.303 4.048 4.350 0.002 0.000 0.197 32 E C 2.174 178.801 176.600 0.046 0.000 1.004 32 E CA 1.626 58.068 56.400 0.070 0.000 0.805 32 E CB -0.119 29.608 29.700 0.045 0.000 0.744 32 E HN 0.314 nan 8.360 nan 0.000 0.451 33 Q N 0.667 120.469 119.800 0.004 0.000 1.985 33 Q HA -0.165 4.176 4.340 0.002 0.000 0.207 33 Q C 2.220 178.181 176.000 -0.065 0.000 0.996 33 Q CA 2.343 58.125 55.803 -0.035 0.000 0.851 33 Q CB -1.016 27.683 28.738 -0.065 0.000 0.921 33 Q HN 0.280 nan 8.270 nan 0.000 0.418 34 G N 0.028 108.740 108.800 -0.147 0.000 2.503 34 G HA2 -0.357 3.604 3.960 0.002 0.000 0.221 34 G HA3 -0.357 3.604 3.960 0.002 0.000 0.221 34 G C 1.379 176.236 174.900 -0.070 0.000 1.131 34 G CA 1.115 45.990 45.100 -0.375 0.000 0.756 34 G HN 0.413 nan 8.290 nan 0.000 0.572 35 N N 0.133 118.922 118.700 0.149 0.000 2.149 35 N HA -0.050 4.691 4.740 0.002 0.000 0.188 35 N C 2.250 177.851 175.510 0.152 0.000 1.019 35 N CA 0.784 53.957 53.050 0.204 0.000 0.857 35 N CB -0.285 38.296 38.487 0.157 0.000 0.997 35 N HN 0.333 nan 8.380 nan 0.000 0.426 36 R N -0.035 120.511 120.500 0.076 0.000 2.090 36 R HA 0.088 4.429 4.340 0.002 0.000 0.228 36 R C 2.065 178.378 176.300 0.022 0.000 1.110 36 R CA 0.645 56.772 56.100 0.046 0.000 0.973 36 R CB -0.170 30.138 30.300 0.013 0.000 0.869 36 R HN 0.214 nan 8.270 nan 0.000 0.440 37 L N -0.682 120.535 121.223 -0.010 0.000 2.005 37 L HA -0.180 4.162 4.340 0.002 0.000 0.207 37 L C 2.240 179.075 176.870 -0.058 0.000 1.072 37 L CA 1.217 56.017 54.840 -0.067 0.000 0.744 37 L CB -0.481 41.507 42.059 -0.119 0.000 0.895 37 L HN 0.157 nan 8.230 nan 0.000 0.433 38 F N 0.235 120.117 119.950 -0.113 0.000 2.161 38 F HA -0.216 4.312 4.527 0.002 0.000 0.300 38 F C 2.212 177.986 175.800 -0.043 0.000 1.089 38 F CA 1.395 59.361 58.000 -0.057 0.000 1.282 38 F CB -0.132 38.956 39.000 0.147 0.000 1.010 38 F HN -0.247 nan 8.300 nan 0.000 0.485 39 V N -0.095 119.953 119.914 0.224 0.000 2.515 39 V HA -0.170 3.951 4.120 0.002 0.000 0.250 39 V C 2.479 178.547 176.094 -0.043 0.000 1.058 39 V CA 1.756 64.136 62.300 0.134 0.000 1.064 39 V CB -1.370 30.539 31.823 0.144 0.000 0.675 39 V HN 0.500 nan 8.190 nan 0.000 0.461 40 G N -0.917 107.827 108.800 -0.094 0.000 3.061 40 G HA2 -0.013 3.948 3.960 0.002 0.000 0.208 40 G HA3 -0.013 3.948 3.960 0.002 0.000 0.208 40 G C 0.951 175.684 174.900 -0.278 0.000 1.175 40 G CA 0.008 45.024 45.100 -0.141 0.000 0.812 40 G HN 0.508 nan 8.290 nan 0.000 0.523 41 R N -2.092 118.113 120.500 -0.493 0.000 4.000 41 R HA -0.155 4.186 4.340 0.002 0.000 0.362 41 R C 0.065 175.752 176.300 -1.023 0.000 1.183 41 R CA 0.987 56.526 56.100 -0.935 0.000 1.011 41 R CB -1.209 28.837 30.300 -0.422 0.000 1.501 41 R HN 0.163 nan 8.270 nan 0.000 0.553 42 K N 0.821 120.826 120.400 -0.659 0.000 2.307 42 K HA 0.145 4.466 4.320 0.002 0.000 0.240 42 K C 0.256 176.617 176.600 -0.398 0.000 1.214 42 K CA -0.040 56.000 56.287 -0.411 0.000 1.149 42 K CB -0.093 32.269 32.500 -0.231 0.000 1.668 42 K HN 0.131 nan 8.250 nan 0.000 0.314 43 Y N 0.971 121.204 120.300 -0.112 0.000 2.181 43 Y HA -0.136 4.415 4.550 0.002 0.000 0.288 43 Y C -0.586 175.285 175.900 -0.048 0.000 1.146 43 Y CA 0.796 58.853 58.100 -0.072 0.000 1.164 43 Y CB -1.208 37.199 38.460 -0.088 0.000 0.982 43 Y HN 0.455 nan 8.280 nan 0.000 0.515 44 P HA -0.110 nan 4.420 nan 0.000 0.219 44 P C 0.782 178.064 177.300 -0.029 0.000 1.150 44 P CA 1.579 64.701 63.100 0.037 0.000 0.814 44 P CB 0.274 31.998 31.700 0.039 0.000 0.787 45 E N 0.375 120.535 120.200 -0.066 0.000 2.072 45 E HA -0.020 4.331 4.350 0.002 0.000 0.190 45 E C 2.325 178.823 176.600 -0.169 0.000 0.982 45 E CA 1.379 57.717 56.400 -0.104 0.000 0.803 45 E CB -1.101 28.534 29.700 -0.109 0.000 0.755 45 E HN 0.163 nan 8.360 nan 0.000 0.453 46 A N 1.009 123.713 122.820 -0.193 0.000 1.873 46 A HA -0.047 4.274 4.320 0.002 0.000 0.215 46 A C 2.373 179.623 177.584 -0.556 0.000 1.186 46 A CA 1.772 53.587 52.037 -0.369 0.000 0.616 46 A CB -0.937 17.952 19.000 -0.184 0.000 0.823 46 A HN 0.276 nan 8.150 nan 0.000 0.442 47 A N 0.078 122.742 122.820 -0.260 0.000 1.892 47 A HA 0.048 4.369 4.320 0.002 0.000 0.218 47 A C 2.491 179.956 177.584 -0.199 0.000 1.188 47 A CA 2.438 54.347 52.037 -0.212 0.000 0.631 47 A CB -1.123 17.725 19.000 -0.252 0.000 0.822 47 A HN 1.182 nan 8.150 nan 0.000 0.447 48 A N -1.859 120.867 122.820 -0.158 0.000 2.070 48 A HA -0.137 4.184 4.320 0.002 0.000 0.220 48 A C 2.245 179.742 177.584 -0.144 0.000 1.159 48 A CA 1.529 53.503 52.037 -0.105 0.000 0.656 48 A CB -1.126 17.831 19.000 -0.072 0.000 0.800 48 A HN 0.641 nan 8.150 nan 0.000 0.453 49 C N -1.920 117.228 119.300 -0.253 0.000 2.467 49 C HA 0.026 4.487 4.460 0.002 0.000 0.279 49 C C 2.300 177.145 174.990 -0.242 0.000 1.347 49 C CA 0.692 59.544 59.018 -0.277 0.000 1.748 49 C CB -1.330 26.183 27.740 -0.379 0.000 1.977 49 C HN 0.717 nan 8.230 nan 0.000 0.501 50 Y N 0.729 120.930 120.300 -0.164 0.000 2.457 50 Y HA 0.119 4.670 4.550 0.002 0.000 0.292 50 Y C 2.565 178.325 175.900 -0.233 0.000 1.125 50 Y CA 1.018 58.979 58.100 -0.231 0.000 1.254 50 Y CB -1.331 37.011 38.460 -0.196 0.000 1.012 50 Y HN 0.352 nan 8.280 nan 0.000 0.555 51 G N -0.159 108.619 108.800 -0.036 0.000 2.443 51 G HA2 -0.167 3.794 3.960 0.002 0.000 0.219 51 G HA3 -0.167 3.794 3.960 0.002 0.000 0.219 51 G C 1.788 176.650 174.900 -0.063 0.000 1.131 51 G CA 0.319 45.389 45.100 -0.049 0.000 0.775 51 G HN 0.306 nan 8.290 nan 0.000 0.547 52 R N 0.161 120.613 120.500 -0.080 0.000 2.161 52 R HA 0.233 4.575 4.340 0.002 0.000 0.213 52 R C 2.732 178.974 176.300 -0.097 0.000 1.055 52 R CA 0.725 56.781 56.100 -0.072 0.000 0.996 52 R CB -0.051 30.206 30.300 -0.072 0.000 0.901 52 R HN 0.303 nan 8.270 nan 0.000 0.456 53 A N 0.908 123.624 122.820 -0.175 0.000 2.067 53 A HA 0.035 4.356 4.320 0.002 0.000 0.217 53 A C 1.951 179.410 177.584 -0.209 0.000 1.156 53 A CA 0.666 52.520 52.037 -0.304 0.000 0.683 53 A CB -0.141 18.469 19.000 -0.649 0.000 0.808 53 A HN 0.127 nan 8.150 nan 0.000 0.455 54 I N -0.508 119.986 120.570 -0.126 0.000 2.584 54 I HA -0.119 4.052 4.170 0.002 0.000 0.255 54 I C 2.087 178.227 176.117 0.038 0.000 1.145 54 I CA 1.390 62.683 61.300 -0.011 0.000 1.462 54 I CB -0.186 37.699 38.000 -0.193 0.000 1.102 54 I HN 0.241 nan 8.210 nan 0.000 0.433 55 T N 0.036 114.593 114.554 0.006 0.000 2.951 55 T HA -0.145 4.206 4.350 0.002 0.000 0.268 55 T C 1.902 176.627 174.700 0.042 0.000 1.073 55 T CA 0.854 62.971 62.100 0.028 0.000 1.134 55 T CB -0.216 68.659 68.868 0.011 0.000 0.884 55 T HN 0.142 nan 8.240 nan 0.000 0.479 56 R N 2.042 122.563 120.500 0.035 0.000 2.153 56 R HA 0.161 4.502 4.340 0.002 0.000 0.218 56 R C 0.418 176.772 176.300 0.090 0.000 1.072 56 R CA 0.873 57.001 56.100 0.046 0.000 0.990 56 R CB -0.057 30.256 30.300 0.022 0.000 0.889 56 R HN 0.438 nan 8.270 nan 0.000 0.452 57 N N -1.429 117.358 118.700 0.145 0.000 3.049 57 N HA 0.148 4.889 4.740 0.002 0.000 0.241 57 N C -2.566 173.090 175.510 0.244 0.000 1.323 57 N CA -1.022 52.138 53.050 0.182 0.000 0.824 57 N CB 1.573 40.185 38.487 0.209 0.000 1.557 57 N HN -0.159 nan 8.380 nan 0.000 0.612 58 P HA -0.057 nan 4.420 nan 0.000 0.218 58 P C 0.276 177.754 177.300 0.295 0.000 1.149 58 P CA 0.816 64.097 63.100 0.300 0.000 0.817 58 P CB 0.261 32.093 31.700 0.221 0.000 0.785 59 L N -0.274 121.033 121.223 0.141 0.000 2.858 59 L HA 0.087 4.428 4.340 0.002 0.000 0.243 59 L C -0.347 176.516 176.870 -0.013 0.000 1.416 59 L CA 0.062 54.930 54.840 0.047 0.000 1.182 59 L CB -0.954 41.120 42.059 0.024 0.000 1.564 59 L HN -0.191 nan 8.230 nan 0.000 0.436 60 V N -0.090 119.812 119.914 -0.021 0.000 2.577 60 V HA 0.247 4.368 4.120 0.002 0.000 0.294 60 V C 0.884 176.887 176.094 -0.153 0.000 1.052 60 V CA -0.289 61.861 62.300 -0.251 0.000 0.891 60 V CB 1.602 32.961 31.823 -0.774 0.000 1.017 60 V HN 0.414 nan 8.190 nan 0.000 0.436 61 A N 4.163 126.912 122.820 -0.118 0.000 1.933 61 A HA -0.071 4.250 4.320 0.002 0.000 0.218 61 A C 2.058 179.656 177.584 0.022 0.000 1.175 61 A CA 2.285 54.301 52.037 -0.035 0.000 0.628 61 A CB -0.241 18.724 19.000 -0.058 0.000 0.814 61 A HN 0.738 nan 8.150 nan 0.000 0.444 62 V N -0.619 119.239 119.914 -0.094 0.000 2.250 62 V HA -0.364 3.757 4.120 0.002 0.000 0.250 62 V C 2.433 178.536 176.094 0.014 0.000 1.060 62 V CA 2.281 64.550 62.300 -0.052 0.000 1.030 62 V CB -1.370 30.405 31.823 -0.080 0.000 0.643 62 V HN 0.629 nan 8.190 nan 0.000 0.445 63 Y N -0.294 119.974 120.300 -0.053 0.000 2.040 63 Y HA -0.266 4.285 4.550 0.002 0.000 0.275 63 Y C 2.519 178.286 175.900 -0.221 0.000 1.171 63 Y CA 1.460 59.434 58.100 -0.210 0.000 1.123 63 Y CB -1.823 36.532 38.460 -0.176 0.000 0.963 63 Y HN 0.265 nan 8.280 nan 0.000 0.493 64 Y N 0.438 120.784 120.300 0.076 0.000 2.081 64 Y HA -0.309 4.242 4.550 0.002 0.000 0.280 64 Y C 2.915 178.815 175.900 -0.000 0.000 1.163 64 Y CA 2.306 60.433 58.100 0.044 0.000 1.135 64 Y CB -1.246 37.243 38.460 0.047 0.000 0.970 64 Y HN 0.269 nan 8.280 nan 0.000 0.498 65 T N -2.085 112.576 114.554 0.178 0.000 2.803 65 T HA -0.218 4.133 4.350 0.002 0.000 0.269 65 T C 1.487 176.179 174.700 -0.014 0.000 1.052 65 T CA 1.754 63.944 62.100 0.150 0.000 1.136 65 T CB -0.783 68.222 68.868 0.229 0.000 0.864 65 T HN 0.457 nan 8.240 nan 0.000 0.467 66 N N 0.973 119.571 118.700 -0.169 0.000 2.080 66 N HA -0.084 4.657 4.740 0.002 0.000 0.189 66 N C 2.256 177.546 175.510 -0.367 0.000 1.036 66 N CA 1.105 53.902 53.050 -0.421 0.000 0.846 66 N CB -0.202 37.765 38.487 -0.868 0.000 1.015 66 N HN 0.383 nan 8.380 nan 0.000 0.423 67 R N 1.212 121.537 120.500 -0.290 0.000 2.127 67 R HA -0.083 4.258 4.340 0.002 0.000 0.238 67 R C 2.115 178.315 176.300 -0.167 0.000 1.134 67 R CA 1.281 57.318 56.100 -0.104 0.000 0.975 67 R CB -0.144 30.109 30.300 -0.079 0.000 0.865 67 R HN 0.166 nan 8.270 nan 0.000 0.447 68 A N 0.812 123.590 122.820 -0.069 0.000 1.933 68 A HA -0.155 4.166 4.320 0.002 0.000 0.218 68 A C 1.972 179.427 177.584 -0.215 0.000 1.175 68 A CA 1.200 53.227 52.037 -0.016 0.000 0.628 68 A CB -0.513 18.480 19.000 -0.012 0.000 0.814 68 A HN 0.389 nan 8.150 nan 0.000 0.444 69 L N -0.687 120.285 121.223 -0.420 0.000 2.217 69 L HA -0.072 4.269 4.340 0.002 0.000 0.211 69 L C 2.306 179.166 176.870 -0.017 0.000 1.107 69 L CA 1.519 56.092 54.840 -0.445 0.000 0.783 69 L CB -0.899 40.864 42.059 -0.494 0.000 0.919 69 L HN 0.453 nan 8.230 nan 0.000 0.442 70 C N -1.341 117.998 119.300 0.064 0.000 2.476 70 C HA -0.144 4.317 4.460 0.002 0.000 0.278 70 C C 2.516 177.530 174.990 0.041 0.000 1.274 70 C CA 0.398 59.523 59.018 0.179 0.000 1.713 70 C CB -0.937 26.854 27.740 0.086 0.000 2.039 70 C HN 0.563 nan 8.230 nan 0.000 0.484 71 Y N 1.183 121.506 120.300 0.038 0.000 2.165 71 Y HA -0.155 4.396 4.550 0.002 0.000 0.286 71 Y C 2.385 178.259 175.900 -0.043 0.000 1.155 71 Y CA 1.184 59.284 58.100 0.000 0.000 1.164 71 Y CB -1.086 37.370 38.460 -0.007 0.000 0.978 71 Y HN 0.270 nan 8.280 nan 0.000 0.513 72 L N -0.318 120.955 121.223 0.082 0.000 1.989 72 L HA -0.264 4.077 4.340 0.002 0.000 0.211 72 L C 2.441 179.282 176.870 -0.049 0.000 1.071 72 L CA 1.444 56.282 54.840 -0.002 0.000 0.749 72 L CB -0.452 41.572 42.059 -0.059 0.000 0.890 72 L HN 0.106 nan 8.230 nan 0.000 0.431 73 K N -0.173 120.146 120.400 -0.136 0.000 2.152 73 K HA -0.137 4.184 4.320 0.002 0.000 0.206 73 K C 1.736 178.212 176.600 -0.207 0.000 1.048 73 K CA 1.438 57.530 56.287 -0.324 0.000 0.933 73 K CB -0.310 31.646 32.500 -0.906 0.000 0.721 73 K HN 0.400 nan 8.250 nan 0.000 0.447 74 M N 0.996 120.557 119.600 -0.065 0.000 2.633 74 M HA 0.001 4.482 4.480 0.002 0.000 0.226 74 M C -0.555 175.767 176.300 0.036 0.000 1.137 74 M CA 0.276 55.595 55.300 0.031 0.000 1.020 74 M CB -0.162 32.516 32.600 0.130 0.000 1.675 74 M HN 0.075 nan 8.290 nan 0.000 0.500 75 Q N 1.148 120.952 119.800 0.007 0.000 2.447 75 Q HA -0.226 4.115 4.340 0.002 0.000 0.348 75 Q C -0.643 175.364 176.000 0.012 0.000 1.421 75 Q CA 0.602 56.409 55.803 0.006 0.000 0.978 75 Q CB -1.866 26.873 28.738 0.002 0.000 1.191 75 Q HN 0.625 nan 8.270 nan 0.000 0.371 76 Q N -0.487 119.324 119.800 0.018 0.000 3.712 76 Q HA 0.125 4.466 4.340 0.002 0.000 0.242 76 Q C -1.850 174.117 176.000 -0.055 0.000 0.837 76 Q CA -1.180 54.610 55.803 -0.022 0.000 0.826 76 Q CB 1.046 29.769 28.738 -0.026 0.000 1.529 76 Q HN 0.171 nan 8.270 nan 0.000 0.405 77 P HA -0.222 nan 4.420 nan 0.000 0.221 77 P C 0.553 177.806 177.300 -0.079 0.000 1.145 77 P CA 1.159 64.231 63.100 -0.046 0.000 0.795 77 P CB 0.558 32.233 31.700 -0.041 0.000 0.775 78 E N 0.607 120.744 120.200 -0.104 0.000 2.049 78 E HA -0.201 4.150 4.350 0.002 0.000 0.198 78 E C 2.150 178.650 176.600 -0.167 0.000 1.007 78 E CA 1.302 57.631 56.400 -0.119 0.000 0.809 78 E CB -0.644 28.985 29.700 -0.118 0.000 0.749 78 E HN 0.428 nan 8.360 nan 0.000 0.450 79 Q N 0.328 119.941 119.800 -0.311 0.000 2.020 79 Q HA 0.062 4.403 4.340 0.002 0.000 0.198 79 Q C 2.271 178.124 176.000 -0.244 0.000 0.974 79 Q CA 1.348 56.851 55.803 -0.499 0.000 0.829 79 Q CB -0.848 27.024 28.738 -1.443 0.000 0.894 79 Q HN 0.265 nan 8.270 nan 0.000 0.433 80 A N 2.027 124.782 122.820 -0.108 0.000 1.917 80 A HA -0.170 4.151 4.320 0.002 0.000 0.219 80 A C 2.101 179.719 177.584 0.055 0.000 1.182 80 A CA 1.337 53.439 52.037 0.109 0.000 0.633 80 A CB -0.747 18.308 19.000 0.092 0.000 0.819 80 A HN 0.324 nan 8.150 nan 0.000 0.448 81 L N -0.538 120.684 121.223 -0.001 0.000 2.042 81 L HA -0.194 4.147 4.340 0.002 0.000 0.210 81 L C 2.749 179.624 176.870 0.008 0.000 1.076 81 L CA 2.476 57.314 54.840 -0.004 0.000 0.749 81 L CB -1.358 40.683 42.059 -0.030 0.000 0.893 81 L HN 0.443 nan 8.230 nan 0.000 0.432 82 A N -0.494 122.328 122.820 0.003 0.000 1.873 82 A HA -0.231 4.090 4.320 0.002 0.000 0.215 82 A C 1.892 179.526 177.584 0.084 0.000 1.186 82 A CA 1.741 53.793 52.037 0.025 0.000 0.616 82 A CB -0.736 18.268 19.000 0.007 0.000 0.823 82 A HN 0.439 nan 8.150 nan 0.000 0.442 83 D N -1.127 119.358 120.400 0.142 0.000 2.218 83 D HA -0.102 4.539 4.640 0.002 0.000 0.204 83 D C 1.716 178.143 176.300 0.213 0.000 0.976 83 D CA 0.986 55.142 54.000 0.260 0.000 0.853 83 D CB -0.304 40.678 40.800 0.304 0.000 0.939 83 D HN 0.429 nan 8.370 nan 0.000 0.481 84 C N 0.057 119.429 119.300 0.120 0.000 2.485 84 C HA 0.108 4.569 4.460 0.002 0.000 0.278 84 C C 1.870 176.858 174.990 -0.003 0.000 1.356 84 C CA -0.085 58.976 59.018 0.072 0.000 1.747 84 C CB -0.519 27.259 27.740 0.063 0.000 2.001 84 C HN 0.232 nan 8.230 nan 0.000 0.501 85 R N 0.938 121.436 120.500 -0.002 0.000 2.386 85 R HA 0.102 4.443 4.340 0.002 0.000 0.216 85 R C 1.324 177.590 176.300 -0.057 0.000 1.119 85 R CA 0.444 56.523 56.100 -0.034 0.000 1.158 85 R CB -0.493 29.796 30.300 -0.018 0.000 1.057 85 R HN 0.629 nan 8.270 nan 0.000 0.489 86 R N -2.447 117.995 120.500 -0.098 0.000 2.650 86 R HA 0.223 4.564 4.340 0.002 0.000 0.212 86 R C 1.664 177.714 176.300 -0.417 0.000 0.904 86 R CA 0.597 56.549 56.100 -0.247 0.000 1.021 86 R CB 0.023 30.176 30.300 -0.245 0.000 1.519 86 R HN 0.063 nan 8.270 nan 0.000 0.639 87 A N 1.322 123.966 122.820 -0.294 0.000 1.930 87 A HA -0.044 4.277 4.320 0.002 0.000 0.217 87 A C 1.919 179.412 177.584 -0.152 0.000 1.175 87 A CA 1.066 52.971 52.037 -0.221 0.000 0.627 87 A CB -0.375 18.621 19.000 -0.006 0.000 0.815 87 A HN 0.124 nan 8.150 nan 0.000 0.443 88 L N -0.719 120.429 121.223 -0.126 0.000 2.291 88 L HA -0.104 4.237 4.340 0.002 0.000 0.214 88 L C 2.231 179.047 176.870 -0.089 0.000 1.120 88 L CA 0.899 55.679 54.840 -0.099 0.000 0.799 88 L CB -0.418 41.560 42.059 -0.134 0.000 0.925 88 L HN 0.465 nan 8.230 nan 0.000 0.446 89 E N 0.273 120.401 120.200 -0.121 0.000 2.274 89 E HA -0.118 4.233 4.350 0.002 0.000 0.194 89 E C 1.677 178.216 176.600 -0.101 0.000 0.996 89 E CA 0.791 57.130 56.400 -0.102 0.000 0.840 89 E CB 0.114 29.745 29.700 -0.116 0.000 0.772 89 E HN 0.542 nan 8.360 nan 0.000 0.491 90 L N -0.096 121.049 121.223 -0.130 0.000 2.693 90 L HA 0.286 4.627 4.340 0.002 0.000 0.235 90 L C 0.059 176.887 176.870 -0.071 0.000 1.127 90 L CA -0.202 54.574 54.840 -0.107 0.000 0.914 90 L CB 0.469 42.440 42.059 -0.148 0.000 1.193 90 L HN -0.094 nan 8.230 nan 0.000 0.502 91 D N 0.003 120.370 120.400 -0.056 0.000 2.266 91 D HA 0.152 4.793 4.640 0.002 0.000 0.218 91 D C 0.651 176.956 176.300 0.009 0.000 1.311 91 D CA -0.094 53.894 54.000 -0.020 0.000 0.918 91 D CB 0.848 41.637 40.800 -0.018 0.000 1.530 91 D HN 0.031 nan 8.370 nan 0.000 0.514 92 G N 1.561 110.378 108.800 0.028 0.000 2.920 92 G HA2 -0.078 3.883 3.960 0.002 0.000 0.208 92 G HA3 -0.078 3.883 3.960 0.002 0.000 0.208 92 G C 0.851 175.842 174.900 0.151 0.000 1.159 92 G CA 0.202 45.354 45.100 0.086 0.000 0.784 92 G HN 0.431 nan 8.290 nan 0.000 0.535 93 Q N -0.033 119.822 119.800 0.090 0.000 2.219 93 Q HA 0.193 4.534 4.340 0.002 0.000 0.209 93 Q C 0.830 176.886 176.000 0.094 0.000 0.854 93 Q CA -0.308 55.536 55.803 0.068 0.000 0.960 93 Q CB 0.635 29.386 28.738 0.021 0.000 1.116 93 Q HN 0.284 nan 8.270 nan 0.000 0.500 94 S N 0.215 115.995 115.700 0.133 0.000 2.506 94 S HA 0.018 4.489 4.470 0.002 0.000 0.291 94 S C 1.325 176.040 174.600 0.192 0.000 1.230 94 S CA -0.435 57.838 58.200 0.122 0.000 1.107 94 S CB 0.594 63.841 63.200 0.078 0.000 0.942 94 S HN 0.177 nan 8.310 nan 0.000 0.502 95 V N 6.382 126.360 119.914 0.107 0.000 2.307 95 V HA -0.117 4.004 4.120 0.002 0.000 0.245 95 V C 2.482 178.588 176.094 0.021 0.000 1.045 95 V CA 1.858 64.205 62.300 0.079 0.000 1.024 95 V CB -0.803 31.066 31.823 0.076 0.000 0.651 95 V HN 0.755 nan 8.190 nan 0.000 0.449 96 K N 0.440 120.810 120.400 -0.049 0.000 2.002 96 K HA -0.082 4.239 4.320 0.002 0.000 0.209 96 K C 2.321 178.868 176.600 -0.088 0.000 1.048 96 K CA 1.516 57.668 56.287 -0.224 0.000 0.930 96 K CB -0.678 31.741 32.500 -0.136 0.000 0.714 96 K HN 0.410 nan 8.250 nan 0.000 0.438 97 A N 0.430 123.291 122.820 0.067 0.000 1.884 97 A HA -0.279 4.043 4.320 0.002 0.000 0.219 97 A C 1.893 179.494 177.584 0.028 0.000 1.197 97 A CA 2.221 54.312 52.037 0.090 0.000 0.637 97 A CB -1.103 17.905 19.000 0.015 0.000 0.827 97 A HN 0.460 nan 8.150 nan 0.000 0.450 98 H N -2.578 116.521 119.070 0.047 0.000 2.353 98 H HA -0.078 4.479 4.556 0.002 0.000 0.300 98 H C 1.746 177.099 175.328 0.042 0.000 1.090 98 H CA 2.029 58.102 56.048 0.043 0.000 1.327 98 H CB -0.294 29.491 29.762 0.039 0.000 1.383 98 H HN 0.576 nan 8.280 nan 0.000 0.508 99 F N 0.040 119.966 119.950 -0.041 0.000 2.102 99 F HA -0.221 4.307 4.527 0.002 0.000 0.298 99 F C 1.615 177.367 175.800 -0.080 0.000 1.105 99 F CA 1.201 59.107 58.000 -0.157 0.000 1.239 99 F CB -0.376 38.368 39.000 -0.425 0.000 0.991 99 F HN 0.031 nan 8.300 nan 0.000 0.474 100 F N -0.161 119.839 119.950 0.084 0.000 2.186 100 F HA -0.102 4.426 4.527 0.002 0.000 0.299 100 F C 2.184 177.937 175.800 -0.079 0.000 1.090 100 F CA 1.003 58.994 58.000 -0.015 0.000 1.307 100 F CB -1.450 37.598 39.000 0.079 0.000 1.019 100 F HN 0.059 nan 8.300 nan 0.000 0.489 101 L N 0.578 121.880 121.223 0.133 0.000 1.989 101 L HA -0.065 4.276 4.340 0.002 0.000 0.211 101 L C 2.457 179.316 176.870 -0.018 0.000 1.071 101 L CA 2.345 57.205 54.840 0.033 0.000 0.749 101 L CB -1.511 40.527 42.059 -0.035 0.000 0.890 101 L HN 0.137 nan 8.230 nan 0.000 0.431 102 G N -1.593 107.174 108.800 -0.053 0.000 2.440 102 G HA2 -0.362 3.599 3.960 0.002 0.000 0.218 102 G HA3 -0.362 3.599 3.960 0.002 0.000 0.218 102 G C 1.467 176.289 174.900 -0.131 0.000 1.154 102 G CA 0.906 45.951 45.100 -0.091 0.000 0.767 102 G HN 0.476 nan 8.290 nan 0.000 0.552 103 Q N -0.042 119.637 119.800 -0.202 0.000 2.029 103 Q HA -0.177 4.164 4.340 0.002 0.000 0.209 103 Q C 2.735 178.693 176.000 -0.071 0.000 0.999 103 Q CA 2.094 57.798 55.803 -0.164 0.000 0.857 103 Q CB -1.022 27.650 28.738 -0.110 0.000 0.926 103 Q HN 0.494 nan 8.270 nan 0.000 0.415 104 C N 0.068 119.347 119.300 -0.036 0.000 2.376 104 C HA -0.240 4.221 4.460 0.002 0.000 0.275 104 C C 2.547 177.499 174.990 -0.063 0.000 1.200 104 C CA 1.321 60.317 59.018 -0.035 0.000 1.756 104 C CB -1.230 26.498 27.740 -0.020 0.000 2.050 104 C HN 0.615 nan 8.230 nan 0.000 0.460 105 Q N -0.048 119.710 119.800 -0.070 0.000 2.197 105 Q HA -0.202 4.139 4.340 0.002 0.000 0.207 105 Q C 2.185 178.097 176.000 -0.147 0.000 0.984 105 Q CA 1.296 57.041 55.803 -0.096 0.000 0.869 105 Q CB -0.284 28.408 28.738 -0.076 0.000 0.906 105 Q HN 0.695 nan 8.270 nan 0.000 0.426 106 L N 0.536 121.691 121.223 -0.112 0.000 1.989 106 L HA -0.244 4.097 4.340 0.002 0.000 0.211 106 L C 2.343 179.124 176.870 -0.148 0.000 1.071 106 L CA 1.168 55.940 54.840 -0.112 0.000 0.749 106 L CB -0.366 41.684 42.059 -0.016 0.000 0.890 106 L HN 0.279 nan 8.230 nan 0.000 0.431 107 E N -0.212 119.935 120.200 -0.088 0.000 2.085 107 E HA -0.241 4.110 4.350 0.002 0.000 0.194 107 E C 2.046 178.578 176.600 -0.113 0.000 0.994 107 E CA 1.252 57.608 56.400 -0.072 0.000 0.801 107 E CB -0.346 29.326 29.700 -0.046 0.000 0.743 107 E HN 0.479 nan 8.360 nan 0.000 0.453 108 M N 0.042 119.563 119.600 -0.132 0.000 2.632 108 M HA -0.028 4.453 4.480 0.002 0.000 0.256 108 M C 0.027 176.197 176.300 -0.217 0.000 1.080 108 M CA 0.718 55.935 55.300 -0.138 0.000 1.084 108 M CB -0.771 31.759 32.600 -0.115 0.000 1.439 108 M HN 0.129 nan 8.290 nan 0.000 0.509 109 E N 0.014 119.992 120.200 -0.369 0.000 2.442 109 E HA -0.124 4.227 4.350 0.002 0.000 0.256 109 E C -0.483 175.702 176.600 -0.692 0.000 1.095 109 E CA 0.257 56.212 56.400 -0.742 0.000 0.747 109 E CB -1.934 27.521 29.700 -0.409 0.000 1.310 109 E HN 0.360 nan 8.360 nan 0.000 0.396 110 S N -0.222 115.190 115.700 -0.480 0.000 2.489 110 S HA 0.204 4.675 4.470 0.002 0.000 0.237 110 S C 0.814 175.316 174.600 -0.163 0.000 1.220 110 S CA -0.495 57.560 58.200 -0.242 0.000 1.231 110 S CB -0.090 63.029 63.200 -0.134 0.000 0.900 110 S HN 0.296 nan 8.310 nan 0.000 0.492 111 Y N 1.633 121.932 120.300 -0.002 0.000 2.144 111 Y HA -0.357 4.194 4.550 0.002 0.000 0.277 111 Y C 2.258 178.157 175.900 -0.000 0.000 1.229 111 Y CA 1.471 59.571 58.100 0.000 0.000 1.144 111 Y CB -0.403 38.064 38.460 0.012 0.000 0.953 111 Y HN 0.361 nan 8.280 nan 0.000 0.515 112 D N -0.015 120.472 120.400 0.145 0.000 2.078 112 D HA -0.142 4.499 4.640 0.002 0.000 0.193 112 D C 1.967 178.297 176.300 0.051 0.000 0.990 112 D CA 1.686 55.739 54.000 0.088 0.000 0.827 112 D CB -0.263 40.579 40.800 0.071 0.000 0.975 112 D HN 0.407 nan 8.370 nan 0.000 0.451 113 E N 1.182 121.398 120.200 0.028 0.000 2.051 113 E HA -0.111 4.240 4.350 0.002 0.000 0.192 113 E C 2.039 178.647 176.600 0.013 0.000 0.991 113 E CA 1.136 57.546 56.400 0.016 0.000 0.799 113 E CB -0.495 29.203 29.700 -0.002 0.000 0.748 113 E HN 0.232 nan 8.360 nan 0.000 0.449 114 A N 1.577 124.396 122.820 -0.001 0.000 1.869 114 A HA -0.268 4.053 4.320 0.002 0.000 0.218 114 A C 2.360 179.944 177.584 0.001 0.000 1.203 114 A CA 2.198 54.227 52.037 -0.012 0.000 0.638 114 A CB -1.237 17.753 19.000 -0.017 0.000 0.831 114 A HN 0.466 nan 8.150 nan 0.000 0.450 115 I N -2.833 117.751 120.570 0.024 0.000 2.454 115 I HA -0.061 4.110 4.170 0.002 0.000 0.254 115 I C 2.302 178.429 176.117 0.017 0.000 1.156 115 I CA 1.516 62.824 61.300 0.013 0.000 1.433 115 I CB -0.474 37.532 38.000 0.011 0.000 1.082 115 I HN 0.235 nan 8.210 nan 0.000 0.432 116 A N 2.158 124.995 122.820 0.028 0.000 1.855 116 A HA -0.146 4.175 4.320 0.002 0.000 0.215 116 A C 2.121 179.738 177.584 0.055 0.000 1.191 116 A CA 1.752 53.811 52.037 0.037 0.000 0.613 116 A CB -0.812 18.212 19.000 0.039 0.000 0.829 116 A HN 0.540 nan 8.150 nan 0.000 0.442 117 N N 0.065 118.805 118.700 0.067 0.000 2.309 117 N HA -0.046 4.695 4.740 0.002 0.000 0.182 117 N C 1.697 177.272 175.510 0.108 0.000 1.018 117 N CA 1.029 54.154 53.050 0.125 0.000 0.876 117 N CB -0.305 38.253 38.487 0.118 0.000 0.972 117 N HN 0.483 nan 8.380 nan 0.000 0.434 118 L N 0.897 122.151 121.223 0.052 0.000 2.044 118 L HA -0.126 4.215 4.340 0.002 0.000 0.205 118 L C 2.556 179.495 176.870 0.114 0.000 1.075 118 L CA 0.939 55.818 54.840 0.065 0.000 0.747 118 L CB -0.461 41.597 42.059 -0.001 0.000 0.903 118 L HN 0.076 nan 8.230 nan 0.000 0.435 119 Q N 0.252 120.095 119.800 0.072 0.000 2.062 119 Q HA -0.286 4.055 4.340 0.002 0.000 0.209 119 Q C 2.300 178.376 176.000 0.126 0.000 0.996 119 Q CA 1.943 57.796 55.803 0.082 0.000 0.859 119 Q CB -0.286 28.479 28.738 0.045 0.000 0.920 119 Q HN 0.374 nan 8.270 nan 0.000 0.415 120 R N -0.367 120.173 120.500 0.066 0.000 2.075 120 R HA -0.038 4.303 4.340 0.002 0.000 0.232 120 R C 2.085 178.354 176.300 -0.051 0.000 1.126 120 R CA 1.227 57.318 56.100 -0.016 0.000 0.963 120 R CB -0.258 29.997 30.300 -0.076 0.000 0.858 120 R HN 0.225 nan 8.270 nan 0.000 0.435 121 A N -0.372 122.468 122.820 0.032 0.000 2.070 121 A HA -0.194 4.127 4.320 0.002 0.000 0.220 121 A C 1.869 179.517 177.584 0.105 0.000 1.159 121 A CA 1.103 53.185 52.037 0.075 0.000 0.656 121 A CB -0.643 18.488 19.000 0.219 0.000 0.800 121 A HN 0.618 nan 8.150 nan 0.000 0.453 122 Y N 1.539 121.850 120.300 0.019 0.000 2.243 122 Y HA -0.146 4.405 4.550 0.002 0.000 0.293 122 Y C 2.804 178.707 175.900 0.004 0.000 1.124 122 Y CA 1.544 59.657 58.100 0.020 0.000 1.159 122 Y CB -0.341 38.132 38.460 0.021 0.000 1.008 122 Y HN 0.407 nan 8.280 nan 0.000 0.527 123 S N 0.306 115.984 115.700 -0.038 0.000 2.355 123 S HA -0.196 4.275 4.470 0.002 0.000 0.222 123 S C 2.046 176.556 174.600 -0.149 0.000 1.031 123 S CA 1.471 59.596 58.200 -0.124 0.000 0.993 123 S CB -1.131 62.055 63.200 -0.023 0.000 0.859 123 S HN 0.493 nan 8.310 nan 0.000 0.453 124 L N 1.899 123.055 121.223 -0.112 0.000 1.989 124 L HA -0.135 4.206 4.340 0.002 0.000 0.211 124 L C 3.272 180.090 176.870 -0.088 0.000 1.071 124 L CA 1.446 56.228 54.840 -0.097 0.000 0.749 124 L CB -1.156 40.845 42.059 -0.097 0.000 0.890 124 L HN 0.463 nan 8.230 nan 0.000 0.431 125 A N -0.031 122.745 122.820 -0.074 0.000 1.917 125 A HA -0.291 4.030 4.320 0.002 0.000 0.219 125 A C 2.450 179.953 177.584 -0.135 0.000 1.182 125 A CA 2.277 54.291 52.037 -0.038 0.000 0.633 125 A CB -0.588 18.449 19.000 0.061 0.000 0.819 125 A HN 0.367 nan 8.150 nan 0.000 0.448 126 K N -0.300 119.945 120.400 -0.258 0.000 2.026 126 K HA -0.207 4.114 4.320 0.002 0.000 0.208 126 K C 2.147 178.654 176.600 -0.154 0.000 1.048 126 K CA 1.683 57.815 56.287 -0.257 0.000 0.929 126 K CB -0.274 32.003 32.500 -0.371 0.000 0.713 126 K HN 0.654 nan 8.250 nan 0.000 0.439 127 E N 0.826 120.946 120.200 -0.133 0.000 2.058 127 E HA -0.245 4.106 4.350 0.002 0.000 0.194 127 E C 1.567 178.123 176.600 -0.075 0.000 0.997 127 E CA 1.474 57.820 56.400 -0.090 0.000 0.801 127 E CB -0.020 29.633 29.700 -0.077 0.000 0.746 127 E HN 0.436 nan 8.360 nan 0.000 0.450 128 Q N -0.031 119.726 119.800 -0.073 0.000 2.515 128 Q HA 0.011 4.352 4.340 0.002 0.000 0.214 128 Q C 0.295 176.250 176.000 -0.075 0.000 0.971 128 Q CA 0.181 55.947 55.803 -0.061 0.000 0.952 128 Q CB -0.072 28.639 28.738 -0.046 0.000 0.999 128 Q HN 0.217 nan 8.270 nan 0.000 0.524 129 R N 0.229 120.676 120.500 -0.088 0.000 3.641 129 R HA -0.187 4.154 4.340 0.002 0.000 0.286 129 R C -1.039 175.186 176.300 -0.124 0.000 1.153 129 R CA -0.014 56.028 56.100 -0.096 0.000 0.775 129 R CB -1.650 28.604 30.300 -0.076 0.000 1.215 129 R HN 0.249 nan 8.270 nan 0.000 0.474 130 L N -0.139 120.993 121.223 -0.151 0.000 2.416 130 L HA 0.387 4.728 4.340 0.002 0.000 0.262 130 L C 0.384 177.059 176.870 -0.325 0.000 1.093 130 L CA -0.757 53.928 54.840 -0.258 0.000 0.801 130 L CB 1.152 43.054 42.059 -0.263 0.000 1.191 130 L HN 0.133 nan 8.230 nan 0.000 0.459 131 N N -0.242 118.142 118.700 -0.526 0.000 2.410 131 N HA 0.410 5.151 4.740 0.002 0.000 0.287 131 N C -0.634 174.495 175.510 -0.635 0.000 1.044 131 N CA -0.313 52.490 53.050 -0.412 0.000 0.881 131 N CB 1.232 39.593 38.487 -0.210 0.000 1.405 131 N HN 0.390 nan 8.380 nan 0.000 0.490 132 F N 1.220 121.137 119.950 -0.055 0.000 2.577 132 F HA 0.471 4.999 4.527 0.002 0.000 0.282 132 F C 1.286 177.062 175.800 -0.039 0.000 0.957 132 F CA 0.280 58.237 58.000 -0.071 0.000 1.168 132 F CB 0.032 38.944 39.000 -0.147 0.000 0.958 132 F HN 0.628 nan 8.300 nan 0.000 0.702 133 G N 1.852 110.747 108.800 0.159 0.000 3.138 133 G HA2 -0.127 3.834 3.960 0.002 0.000 0.685 133 G HA3 -0.127 3.834 3.960 0.002 0.000 0.685 133 G C -0.067 174.848 174.900 0.024 0.000 0.995 133 G CA -0.049 45.101 45.100 0.083 0.000 0.849 133 G HN 0.410 nan 8.290 nan 0.000 0.537 134 D N 1.371 121.702 120.400 -0.115 0.000 3.877 134 D HA -0.282 4.359 4.640 0.002 0.000 0.210 134 D C 1.288 177.476 176.300 -0.187 0.000 1.449 134 D CA 2.412 56.232 54.000 -0.300 0.000 2.322 134 D CB -1.253 39.516 40.800 -0.051 0.000 1.269 134 D HN 0.701 nan 8.370 nan 0.000 0.404 135 D N 0.555 120.927 120.400 -0.046 0.000 2.218 135 D HA -0.166 4.475 4.640 0.002 0.000 0.194 135 D C 2.201 178.472 176.300 -0.048 0.000 1.007 135 D CA 1.831 55.800 54.000 -0.051 0.000 0.879 135 D CB -0.210 40.515 40.800 -0.124 0.000 0.918 135 D HN 0.515 nan 8.370 nan 0.000 0.449 136 I N -0.353 120.185 120.570 -0.055 0.000 2.499 136 I HA -0.012 4.159 4.170 0.002 0.000 0.243 136 I C -0.909 175.194 176.117 -0.024 0.000 1.085 136 I CA 0.112 61.462 61.300 0.082 0.000 1.422 136 I CB -1.022 37.082 38.000 0.174 0.000 1.165 136 I HN -0.023 nan 8.210 nan 0.000 0.440 137 P HA -0.176 nan 4.420 nan 0.000 0.218 137 P C 1.755 178.895 177.300 -0.266 0.000 1.148 137 P CA 1.647 64.517 63.100 -0.383 0.000 0.822 137 P CB 0.069 31.433 31.700 -0.560 0.000 0.784 138 S N 0.729 116.223 115.700 -0.343 0.000 2.344 138 S HA -0.117 4.354 4.470 0.002 0.000 0.217 138 S C 2.255 176.949 174.600 0.157 0.000 1.033 138 S CA 1.604 59.849 58.200 0.075 0.000 1.017 138 S CB -1.283 61.991 63.200 0.125 0.000 0.941 138 S HN 0.140 nan 8.310 nan 0.000 0.430 139 A N 1.067 123.967 122.820 0.132 0.000 2.019 139 A HA 0.045 4.366 4.320 0.002 0.000 0.219 139 A C 2.187 179.815 177.584 0.074 0.000 1.164 139 A CA 1.577 53.693 52.037 0.132 0.000 0.644 139 A CB -0.818 18.297 19.000 0.192 0.000 0.805 139 A HN 0.599 nan 8.150 nan 0.000 0.449 140 L N -0.083 121.172 121.223 0.053 0.000 2.023 140 L HA -0.072 4.269 4.340 0.002 0.000 0.205 140 L C 2.464 179.344 176.870 0.017 0.000 1.073 140 L CA 2.217 57.059 54.840 0.004 0.000 0.745 140 L CB -0.577 41.444 42.059 -0.064 0.000 0.900 140 L HN 0.441 nan 8.230 nan 0.000 0.435 141 R N 0.223 120.766 120.500 0.071 0.000 2.152 141 R HA -0.129 4.212 4.340 0.002 0.000 0.232 141 R C 2.116 178.477 176.300 0.101 0.000 1.117 141 R CA 1.899 58.064 56.100 0.108 0.000 0.981 141 R CB -0.654 29.791 30.300 0.242 0.000 0.870 141 R HN 0.544 nan 8.270 nan 0.000 0.451 142 I N 0.917 121.555 120.570 0.114 0.000 2.286 142 I HA -0.159 4.012 4.170 0.002 0.000 0.245 142 I C 2.577 178.740 176.117 0.077 0.000 1.104 142 I CA 1.202 62.565 61.300 0.105 0.000 1.397 142 I CB -0.384 37.684 38.000 0.113 0.000 1.072 142 I HN 0.158 nan 8.210 nan 0.000 0.417 143 A N 0.633 123.488 122.820 0.058 0.000 2.015 143 A HA -0.158 4.163 4.320 0.002 0.000 0.219 143 A C 2.290 179.886 177.584 0.021 0.000 1.163 143 A CA 1.298 53.374 52.037 0.065 0.000 0.646 143 A CB -0.333 18.696 19.000 0.047 0.000 0.806 143 A HN 0.289 nan 8.150 nan 0.000 0.448 144 K N -0.379 119.993 120.400 -0.047 0.000 2.103 144 K HA -0.075 4.246 4.320 0.002 0.000 0.204 144 K C 2.048 178.542 176.600 -0.177 0.000 1.052 144 K CA 1.241 57.406 56.287 -0.203 0.000 0.945 144 K CB -0.093 32.185 32.500 -0.370 0.000 0.722 144 K HN 0.442 nan 8.250 nan 0.000 0.443 145 K N 1.594 122.005 120.400 0.019 0.000 2.062 145 K HA -0.084 4.237 4.320 0.002 0.000 0.205 145 K C 1.804 178.480 176.600 0.126 0.000 1.051 145 K CA 1.166 57.573 56.287 0.200 0.000 0.941 145 K CB 0.184 32.805 32.500 0.201 0.000 0.719 145 K HN -0.009 nan 8.250 nan 0.000 0.440 146 K N 0.238 120.655 120.400 0.029 0.000 2.283 146 K HA -0.149 4.172 4.320 0.002 0.000 0.202 146 K C 2.180 178.537 176.600 -0.406 0.000 1.048 146 K CA 0.850 57.096 56.287 -0.068 0.000 0.948 146 K CB -0.029 32.499 32.500 0.047 0.000 0.742 146 K HN 0.120 nan 8.250 nan 0.000 0.458 147 R N 0.824 121.088 120.500 -0.393 0.000 2.055 147 R HA -0.130 4.211 4.340 0.002 0.000 0.228 147 R C 2.072 178.206 176.300 -0.276 0.000 1.143 147 R CA 1.142 56.852 56.100 -0.650 0.000 0.945 147 R CB -0.389 29.799 30.300 -0.187 0.000 0.841 147 R HN 0.404 nan 8.270 nan 0.000 0.429 148 W N 1.981 123.166 121.300 -0.192 0.000 2.305 148 W HA -0.284 4.377 4.660 0.002 0.000 0.308 148 W C 1.325 177.798 176.519 -0.077 0.000 1.226 148 W CA 1.933 59.259 57.345 -0.031 0.000 1.253 148 W CB -0.393 29.210 29.460 0.238 0.000 1.146 148 W HN 0.269 nan 8.180 nan 0.000 0.507 149 N N 0.149 118.827 118.700 -0.037 0.000 2.192 149 N HA -0.201 4.540 4.740 0.002 0.000 0.188 149 N C 1.995 177.362 175.510 -0.238 0.000 1.013 149 N CA 1.977 54.942 53.050 -0.142 0.000 0.863 149 N CB -0.579 37.866 38.487 -0.069 0.000 0.990 149 N HN 0.041 nan 8.380 nan 0.000 0.430 150 S N 0.204 115.732 115.700 -0.287 0.000 2.343 150 S HA -0.050 4.421 4.470 0.002 0.000 0.212 150 S C 1.817 176.274 174.600 -0.237 0.000 1.033 150 S CA 1.247 59.309 58.200 -0.231 0.000 1.004 150 S CB -0.384 62.671 63.200 -0.242 0.000 0.977 150 S HN 0.389 nan 8.310 nan 0.000 0.427 151 I N 0.828 121.235 120.570 -0.272 0.000 2.800 151 I HA -0.047 4.124 4.170 0.002 0.000 0.266 151 I C 1.967 177.818 176.117 -0.443 0.000 1.249 151 I CA 1.548 62.673 61.300 -0.293 0.000 1.458 151 I CB -1.657 36.195 38.000 -0.248 0.000 1.093 151 I HN 0.313 nan 8.210 nan 0.000 0.466 152 E N 2.328 122.177 120.200 -0.586 0.000 2.051 152 E HA -0.168 4.183 4.350 0.002 0.000 0.189 152 E C 1.735 178.159 176.600 -0.294 0.000 0.979 152 E CA 1.283 57.326 56.400 -0.595 0.000 0.803 152 E CB -0.108 29.159 29.700 -0.721 0.000 0.761 152 E HN 0.460 nan 8.360 nan 0.000 0.451 153 E N -0.503 119.556 120.200 -0.234 0.000 2.511 153 E HA 0.019 4.370 4.350 0.002 0.000 0.196 153 E C 1.320 177.821 176.600 -0.166 0.000 1.066 153 E CA 0.180 56.482 56.400 -0.162 0.000 0.871 153 E CB 0.110 29.736 29.700 -0.123 0.000 0.863 153 E HN 0.002 nan 8.360 nan 0.000 0.520 154 R N 0.174 120.567 120.500 -0.179 0.000 2.290 154 R HA 0.165 4.506 4.340 0.002 0.000 0.197 154 R C 0.227 176.437 176.300 -0.149 0.000 0.913 154 R CA 0.083 56.094 56.100 -0.147 0.000 1.040 154 R CB 0.338 30.560 30.300 -0.129 0.000 0.992 154 R HN -0.072 nan 8.270 nan 0.000 0.500 155 R N -0.112 120.292 120.500 -0.161 0.000 2.774 155 R HA 0.078 4.419 4.340 0.002 0.000 0.269 155 R C 0.572 176.748 176.300 -0.207 0.000 1.068 155 R CA -0.076 55.961 56.100 -0.105 0.000 1.180 155 R CB 0.354 30.675 30.300 0.036 0.000 1.077 155 R HN 0.053 nan 8.270 nan 0.000 0.513 156 I N -0.306 120.198 120.570 -0.111 0.000 3.081 156 I HA -0.006 4.165 4.170 0.002 0.000 0.274 156 I C 0.869 176.914 176.117 -0.121 0.000 1.178 156 I CA 0.710 61.915 61.300 -0.158 0.000 1.460 156 I CB -0.361 37.596 38.000 -0.072 0.000 1.137 156 I HN 0.788 nan 8.210 nan 0.000 0.443 157 H N -1.610 117.421 119.070 -0.065 0.000 4.723 157 H HA -0.278 4.279 4.556 0.002 0.000 0.103 157 H C 0.331 175.631 175.328 -0.047 0.000 0.619 157 H CA 0.633 56.648 56.048 -0.055 0.000 1.203 157 H CB -0.639 29.084 29.762 -0.066 0.000 0.604 157 H HN 0.324 nan 8.280 nan 0.000 0.623 158 Q N 0.969 120.799 119.800 0.050 0.000 2.729 158 Q HA -0.175 4.166 4.340 0.002 0.000 0.184 158 Q C 0.476 176.460 176.000 -0.027 0.000 1.453 158 Q CA 1.162 56.964 55.803 -0.001 0.000 0.579 158 Q CB 0.135 28.882 28.738 0.015 0.000 0.717 158 Q HN 0.602 nan 8.270 nan 0.000 0.316 159 E N 1.888 122.030 120.200 -0.097 0.000 1.928 159 E HA -0.045 4.306 4.350 0.002 0.000 0.215 159 E C 0.565 177.091 176.600 -0.123 0.000 0.964 159 E CA 1.573 57.848 56.400 -0.207 0.000 0.882 159 E CB -0.161 29.379 29.700 -0.266 0.000 0.814 159 E HN 0.760 nan 8.360 nan 0.000 0.565 160 S N -2.372 113.289 115.700 -0.066 0.000 2.727 160 S HA -0.011 4.460 4.470 0.002 0.000 0.275 160 S C 0.487 175.113 174.600 0.042 0.000 0.995 160 S CA 0.188 58.401 58.200 0.021 0.000 0.893 160 S CB -0.165 63.071 63.200 0.060 0.000 1.135 160 S HN 0.313 nan 8.310 nan 0.000 0.460 161 E N 1.386 121.629 120.200 0.071 0.000 2.007 161 E HA -0.135 4.216 4.350 0.002 0.000 0.194 161 E C 1.908 178.573 176.600 0.108 0.000 0.999 161 E CA 1.308 57.750 56.400 0.069 0.000 0.811 161 E CB -0.376 29.361 29.700 0.061 0.000 0.762 161 E HN 0.411 nan 8.360 nan 0.000 0.450 162 L N 1.056 122.374 121.223 0.159 0.000 2.141 162 L HA -0.112 4.229 4.340 0.002 0.000 0.209 162 L C 2.446 179.424 176.870 0.180 0.000 1.094 162 L CA 1.540 56.523 54.840 0.238 0.000 0.763 162 L CB -0.557 41.694 42.059 0.320 0.000 0.908 162 L HN 0.252 nan 8.230 nan 0.000 0.437 163 H N -0.331 118.653 119.070 -0.143 0.000 2.269 163 H HA -0.130 4.427 4.556 0.002 0.000 0.299 163 H C 2.419 177.645 175.328 -0.169 0.000 1.058 163 H CA 1.867 57.642 56.048 -0.455 0.000 1.246 163 H CB -0.469 28.853 29.762 -0.732 0.000 1.376 163 H HN 0.507 nan 8.280 nan 0.000 0.503 164 S N 0.350 116.112 115.700 0.104 0.000 2.421 164 S HA -0.303 4.168 4.470 0.002 0.000 0.239 164 S C 2.175 176.856 174.600 0.134 0.000 1.054 164 S CA 1.939 60.184 58.200 0.074 0.000 1.035 164 S CB -1.189 62.036 63.200 0.042 0.000 0.840 164 S HN 0.591 nan 8.310 nan 0.000 0.475 165 Y N 2.624 122.935 120.300 0.018 0.000 2.117 165 Y HA 0.132 4.683 4.550 0.002 0.000 0.277 165 Y C 2.166 178.077 175.900 0.018 0.000 1.104 165 Y CA 1.125 59.235 58.100 0.017 0.000 1.089 165 Y CB -0.902 37.572 38.460 0.022 0.000 0.999 165 Y HN 0.203 nan 8.280 nan 0.000 0.480 166 L N -0.333 120.749 121.223 -0.234 0.000 2.127 166 L HA -0.260 4.081 4.340 0.002 0.000 0.211 166 L C 2.594 179.365 176.870 -0.167 0.000 1.089 166 L CA 1.930 56.570 54.840 -0.332 0.000 0.757 166 L CB -1.046 40.932 42.059 -0.133 0.000 0.899 166 L HN 0.363 nan 8.230 nan 0.000 0.434 167 T N 0.248 114.773 114.554 -0.049 0.000 2.699 167 T HA -0.228 4.123 4.350 0.002 0.000 0.268 167 T C 2.000 176.694 174.700 -0.011 0.000 1.036 167 T CA 1.951 64.066 62.100 0.025 0.000 1.147 167 T CB -0.050 68.891 68.868 0.123 0.000 0.862 167 T HN 0.504 nan 8.240 nan 0.000 0.446 168 R N 0.213 120.693 120.500 -0.033 0.000 2.161 168 R HA 0.185 4.526 4.340 0.002 0.000 0.213 168 R C 2.552 178.811 176.300 -0.067 0.000 1.055 168 R CA 0.647 56.730 56.100 -0.029 0.000 0.996 168 R CB -0.784 29.516 30.300 -0.001 0.000 0.901 168 R HN 0.359 nan 8.270 nan 0.000 0.456 169 L N 1.098 122.223 121.223 -0.164 0.000 2.129 169 L HA -0.178 4.163 4.340 0.002 0.000 0.212 169 L C 2.432 179.247 176.870 -0.091 0.000 1.087 169 L CA 1.479 56.206 54.840 -0.189 0.000 0.757 169 L CB -0.309 41.528 42.059 -0.369 0.000 0.896 169 L HN 0.246 nan 8.230 nan 0.000 0.434 170 I N -0.753 119.783 120.570 -0.057 0.000 2.235 170 I HA -0.199 3.972 4.170 0.002 0.000 0.241 170 I C 2.742 178.899 176.117 0.067 0.000 1.085 170 I CA 0.957 62.277 61.300 0.033 0.000 1.378 170 I CB -0.461 37.568 38.000 0.048 0.000 1.076 170 I HN 0.143 nan 8.210 nan 0.000 0.415 171 A N 0.920 123.757 122.820 0.028 0.000 2.032 171 A HA -0.228 4.093 4.320 0.002 0.000 0.221 171 A C 2.461 180.040 177.584 -0.008 0.000 1.165 171 A CA 2.067 54.110 52.037 0.011 0.000 0.645 171 A CB -0.734 18.268 19.000 0.004 0.000 0.807 171 A HN 0.479 nan 8.150 nan 0.000 0.453 172 A N -0.386 122.429 122.820 -0.008 0.000 1.854 172 A HA -0.069 4.252 4.320 0.002 0.000 0.214 172 A C 1.946 179.523 177.584 -0.013 0.000 1.192 172 A CA 1.854 53.883 52.037 -0.013 0.000 0.611 172 A CB -0.515 18.476 19.000 -0.016 0.000 0.832 172 A HN 0.492 nan 8.150 nan 0.000 0.442 173 E N 0.087 120.293 120.200 0.010 0.000 2.209 173 E HA -0.205 4.146 4.350 0.002 0.000 0.196 173 E C 2.035 178.615 176.600 -0.034 0.000 0.993 173 E CA 1.456 57.878 56.400 0.036 0.000 0.819 173 E CB -0.233 29.539 29.700 0.120 0.000 0.745 173 E HN 0.585 nan 8.360 nan 0.000 0.477 174 R N 0.191 120.625 120.500 -0.109 0.000 2.073 174 R HA -0.085 4.256 4.340 0.002 0.000 0.229 174 R C 2.012 178.224 176.300 -0.147 0.000 1.120 174 R CA 1.544 57.483 56.100 -0.268 0.000 0.967 174 R CB -0.076 30.091 30.300 -0.221 0.000 0.862 174 R HN 0.218 nan 8.270 nan 0.000 0.436 175 E N 0.291 120.443 120.200 -0.080 0.000 2.077 175 E HA -0.179 4.172 4.350 0.002 0.000 0.193 175 E C 1.927 178.498 176.600 -0.048 0.000 0.989 175 E CA 1.117 57.484 56.400 -0.055 0.000 0.800 175 E CB -0.009 29.670 29.700 -0.035 0.000 0.746 175 E HN 0.372 nan 8.360 nan 0.000 0.452 176 R N 0.566 121.041 120.500 -0.041 0.000 2.355 176 R HA -0.116 4.225 4.340 0.002 0.000 0.219 176 R C 1.376 177.658 176.300 -0.031 0.000 1.107 176 R CA 0.705 56.789 56.100 -0.028 0.000 1.021 176 R CB 0.019 30.311 30.300 -0.014 0.000 0.852 176 R HN 0.151 nan 8.270 nan 0.000 0.475 177 E N -0.110 120.059 120.200 -0.051 0.000 2.538 177 E HA 0.043 4.394 4.350 0.002 0.000 0.188 177 E C 1.845 178.415 176.600 -0.049 0.000 1.014 177 E CA 0.169 56.540 56.400 -0.048 0.000 1.140 177 E CB -0.530 29.128 29.700 -0.070 0.000 1.262 177 E HN 0.015 nan 8.360 nan 0.000 0.488 178 L N 1.625 122.807 121.223 -0.068 0.000 2.079 178 L HA -0.135 4.206 4.340 0.002 0.000 0.210 178 L C 1.619 178.466 176.870 -0.039 0.000 1.081 178 L CA 1.768 56.576 54.840 -0.052 0.000 0.752 178 L CB -0.432 41.591 42.059 -0.060 0.000 0.896 178 L HN 0.170 nan 8.230 nan 0.000 0.433 179 E N -1.254 118.923 120.200 -0.040 0.000 2.538 179 E HA 0.131 4.482 4.350 0.002 0.000 0.207 179 E C 0.092 176.673 176.600 -0.031 0.000 1.002 179 E CA 0.045 56.426 56.400 -0.032 0.000 0.952 179 E CB 0.453 30.136 29.700 -0.029 0.000 1.031 179 E HN 0.389 nan 8.360 nan 0.000 0.476 180 E N -0.431 119.750 120.200 -0.033 0.000 3.956 180 E HA 0.152 4.503 4.350 0.002 0.000 0.177 180 E C -0.781 175.800 176.600 -0.032 0.000 1.028 180 E CA -0.019 56.362 56.400 -0.031 0.000 1.463 180 E CB 0.993 30.678 29.700 -0.026 0.000 1.145 180 E HN 0.112 nan 8.360 nan 0.000 0.423 181 C N -0.180 119.099 119.300 -0.035 0.000 4.230 181 C HA 0.034 4.495 4.460 0.002 0.000 0.344 181 C C 1.349 176.326 174.990 -0.023 0.000 2.663 181 C CA 0.018 59.018 59.018 -0.029 0.000 1.498 181 C CB 0.029 27.761 27.740 -0.012 0.000 2.217 181 C HN 0.414 nan 8.230 nan 0.000 0.441 182 Q N 1.236 121.019 119.800 -0.029 0.000 2.226 182 Q HA 0.225 4.566 4.340 0.002 0.000 0.199 182 Q C 2.015 177.999 176.000 -0.027 0.000 0.945 182 Q CA 1.278 57.067 55.803 -0.024 0.000 0.861 182 Q CB -0.182 28.541 28.738 -0.025 0.000 0.953 182 Q HN 0.634 nan 8.270 nan 0.000 0.490 183 R N 0.314 120.792 120.500 -0.038 0.000 2.319 183 R HA 0.056 4.397 4.340 0.002 0.000 0.204 183 R C 1.349 177.600 176.300 -0.083 0.000 0.954 183 R CA 0.228 56.303 56.100 -0.042 0.000 1.066 183 R CB -0.128 30.150 30.300 -0.037 0.000 0.991 183 R HN 0.226 nan 8.270 nan 0.000 0.486 184 N N 0.485 119.109 118.700 -0.127 0.000 2.205 184 N HA -0.181 4.560 4.740 0.002 0.000 0.186 184 N C -0.409 174.753 175.510 -0.580 0.000 1.015 184 N CA 1.131 53.992 53.050 -0.315 0.000 0.862 184 N CB 0.181 38.487 38.487 -0.301 0.000 0.986 184 N HN 0.385 nan 8.380 nan 0.000 0.429 185 H N 0.080 119.155 119.070 0.009 0.000 2.490 185 H HA 0.176 4.733 4.556 0.002 0.000 0.230 185 H C 0.042 175.380 175.328 0.016 0.000 1.417 185 H CA -0.365 55.711 56.048 0.046 0.000 1.449 185 H CB 0.583 30.397 29.762 0.086 0.000 1.649 185 H HN 0.256 nan 8.280 nan 0.000 0.519 186 E N 1.182 121.415 120.200 0.055 0.000 2.265 186 E HA -0.089 4.262 4.350 0.002 0.000 0.196 186 E C 1.866 178.485 176.600 0.031 0.000 0.996 186 E CA 0.939 57.356 56.400 0.029 0.000 0.832 186 E CB 0.419 30.120 29.700 0.002 0.000 0.756 186 E HN 0.685 nan 8.360 nan 0.000 0.491 187 G N -0.224 108.590 108.800 0.024 0.000 2.524 187 G HA2 -0.155 3.806 3.960 0.002 0.000 0.210 187 G HA3 -0.155 3.806 3.960 0.002 0.000 0.210 187 G C 1.233 176.124 174.900 -0.016 0.000 1.187 187 G CA -0.045 45.032 45.100 -0.038 0.000 0.825 187 G HN 0.235 nan 8.290 nan 0.000 0.558 188 H N 0.968 120.087 119.070 0.080 0.000 2.518 188 H HA 0.055 4.612 4.556 0.002 0.000 0.292 188 H C 0.113 175.485 175.328 0.074 0.000 1.068 188 H CA 1.031 57.110 56.048 0.052 0.000 1.275 188 H CB 0.412 30.159 29.762 -0.025 0.000 1.375 188 H HN 0.420 nan 8.280 nan 0.000 0.563 189 E N 1.637 121.932 120.200 0.157 0.000 2.768 189 E HA 0.050 4.401 4.350 0.002 0.000 0.290 189 E C -0.296 176.348 176.600 0.073 0.000 1.100 189 E CA -0.395 56.048 56.400 0.071 0.000 0.768 189 E CB 1.365 30.909 29.700 -0.259 0.000 1.501 189 E HN 0.331 nan 8.360 nan 0.000 0.384 190 D N 1.652 122.116 120.400 0.108 0.000 2.289 190 D HA -0.096 4.545 4.640 0.002 0.000 0.266 190 D C 0.810 177.152 176.300 0.070 0.000 1.243 190 D CA -0.070 53.971 54.000 0.070 0.000 1.019 190 D CB 0.633 41.468 40.800 0.060 0.000 1.126 190 D HN 0.247 nan 8.370 nan 0.000 0.541 191 D N -0.903 119.528 120.400 0.051 0.000 2.108 191 D HA -0.134 4.507 4.640 0.002 0.000 0.190 191 D C 2.208 178.546 176.300 0.063 0.000 0.995 191 D CA 2.993 57.020 54.000 0.045 0.000 0.834 191 D CB -0.925 39.893 40.800 0.030 0.000 0.967 191 D HN 0.566 nan 8.370 nan 0.000 0.446 192 G N -1.179 107.659 108.800 0.064 0.000 2.513 192 G HA2 -0.387 3.574 3.960 0.002 0.000 0.219 192 G HA3 -0.387 3.574 3.960 0.002 0.000 0.219 192 G C 1.600 176.567 174.900 0.112 0.000 1.160 192 G CA 1.563 46.703 45.100 0.066 0.000 0.767 192 G HN 0.566 nan 8.290 nan 0.000 0.571 193 H N 0.885 119.967 119.070 0.019 0.000 2.269 193 H HA -0.038 4.519 4.556 0.002 0.000 0.299 193 H C 2.599 177.941 175.328 0.023 0.000 1.058 193 H CA 1.439 57.500 56.048 0.021 0.000 1.246 193 H CB -0.164 29.615 29.762 0.029 0.000 1.376 193 H HN 0.349 nan 8.280 nan 0.000 0.503 194 I N -0.236 120.403 120.570 0.115 0.000 3.241 194 I HA -0.082 4.089 4.170 0.002 0.000 0.280 194 I C 2.226 178.371 176.117 0.047 0.000 1.320 194 I CA 0.685 61.993 61.300 0.013 0.000 1.413 194 I CB -0.322 37.646 38.000 -0.054 0.000 1.060 194 I HN 0.237 nan 8.210 nan 0.000 0.500 195 R N 2.387 122.929 120.500 0.070 0.000 2.193 195 R HA 0.055 4.396 4.340 0.002 0.000 0.213 195 R C 1.820 178.149 176.300 0.049 0.000 1.055 195 R CA 1.362 57.491 56.100 0.047 0.000 0.995 195 R CB 0.051 30.377 30.300 0.043 0.000 0.893 195 R HN 0.501 nan 8.270 nan 0.000 0.459 196 A N -0.120 122.744 122.820 0.074 0.000 2.085 196 A HA 0.095 4.416 4.320 0.002 0.000 0.208 196 A C 1.746 179.374 177.584 0.074 0.000 1.191 196 A CA -0.064 52.013 52.037 0.067 0.000 0.799 196 A CB 0.147 19.188 19.000 0.068 0.000 0.877 196 A HN 0.157 nan 8.150 nan 0.000 0.473 197 Q N -0.162 119.696 119.800 0.096 0.000 2.436 197 Q HA -0.073 4.268 4.340 0.002 0.000 0.209 197 Q C 1.747 177.768 176.000 0.035 0.000 0.965 197 Q CA 1.027 56.873 55.803 0.072 0.000 0.910 197 Q CB 0.054 28.816 28.738 0.040 0.000 0.980 197 Q HN 0.823 nan 8.270 nan 0.000 0.491 198 Q N -0.447 119.370 119.800 0.028 0.000 2.013 198 Q HA 0.053 4.394 4.340 0.002 0.000 0.195 198 Q C 1.882 177.891 176.000 0.014 0.000 0.974 198 Q CA 1.135 56.945 55.803 0.011 0.000 0.826 198 Q CB -0.053 28.690 28.738 0.008 0.000 0.895 198 Q HN 0.342 nan 8.270 nan 0.000 0.448 199 A N -0.075 122.757 122.820 0.021 0.000 2.070 199 A HA -0.193 4.128 4.320 0.002 0.000 0.220 199 A C 2.245 179.848 177.584 0.032 0.000 1.159 199 A CA 1.231 53.282 52.037 0.023 0.000 0.656 199 A CB -1.181 17.832 19.000 0.022 0.000 0.800 199 A HN 0.651 nan 8.150 nan 0.000 0.453 200 C N -0.898 118.424 119.300 0.038 0.000 2.393 200 C HA -0.150 4.311 4.460 0.002 0.000 0.276 200 C C 2.388 177.413 174.990 0.059 0.000 1.215 200 C CA 1.529 60.574 59.018 0.045 0.000 1.743 200 C CB -1.039 26.732 27.740 0.052 0.000 2.044 200 C HN 0.641 nan 8.230 nan 0.000 0.464 201 I N 0.841 121.447 120.570 0.061 0.000 2.406 201 I HA -0.030 4.141 4.170 0.002 0.000 0.249 201 I C 2.329 178.517 176.117 0.120 0.000 1.122 201 I CA 1.526 62.886 61.300 0.101 0.000 1.431 201 I CB -0.815 37.221 38.000 0.059 0.000 1.087 201 I HN 0.412 nan 8.210 nan 0.000 0.424 202 E N 0.610 120.836 120.200 0.044 0.000 2.097 202 E HA -0.280 4.071 4.350 0.002 0.000 0.196 202 E C 2.184 178.840 176.600 0.094 0.000 1.000 202 E CA 1.475 57.899 56.400 0.041 0.000 0.804 202 E CB -0.341 29.369 29.700 0.016 0.000 0.740 202 E HN 0.631 nan 8.360 nan 0.000 0.454 203 A N 1.104 123.970 122.820 0.077 0.000 1.968 203 A HA -0.159 4.162 4.320 0.002 0.000 0.217 203 A C 2.012 179.640 177.584 0.073 0.000 1.169 203 A CA 1.374 53.448 52.037 0.062 0.000 0.638 203 A CB -0.190 18.830 19.000 0.033 0.000 0.812 203 A HN -0.015 nan 8.150 nan 0.000 0.446 204 K N -0.449 120.023 120.400 0.120 0.000 2.147 204 K HA -0.153 4.168 4.320 0.002 0.000 0.205 204 K C 1.509 178.209 176.600 0.167 0.000 1.049 204 K CA 1.850 58.199 56.287 0.102 0.000 0.936 204 K CB -0.411 32.200 32.500 0.185 0.000 0.722 204 K HN 0.626 nan 8.250 nan 0.000 0.446 205 H N -0.479 118.668 119.070 0.130 0.000 2.451 205 H HA 0.134 4.692 4.556 0.002 0.000 0.294 205 H C 1.212 176.611 175.328 0.118 0.000 1.028 205 H CA 1.139 57.288 56.048 0.169 0.000 1.349 205 H CB 0.118 29.941 29.762 0.102 0.000 1.444 205 H HN 0.221 nan 8.280 nan 0.000 0.538 206 D N 0.391 120.904 120.400 0.187 0.000 2.263 206 D HA -0.131 4.510 4.640 0.002 0.000 0.208 206 D C 1.919 178.268 176.300 0.082 0.000 0.971 206 D CA 0.983 55.050 54.000 0.112 0.000 0.867 206 D CB 0.305 41.150 40.800 0.076 0.000 0.929 206 D HN 0.370 nan 8.370 nan 0.000 0.492 207 K N -0.618 119.817 120.400 0.057 0.000 2.141 207 K HA -0.058 4.263 4.320 0.002 0.000 0.202 207 K C 2.106 178.722 176.600 0.026 0.000 1.045 207 K CA 0.167 56.455 56.287 0.001 0.000 0.971 207 K CB -0.150 32.300 32.500 -0.083 0.000 0.795 207 K HN 0.030 nan 8.250 nan 0.000 0.459 208 Y N 0.977 121.264 120.300 -0.022 0.000 2.181 208 Y HA -0.327 4.224 4.550 0.002 0.000 0.284 208 Y C 2.532 178.419 175.900 -0.021 0.000 1.179 208 Y CA 1.786 59.855 58.100 -0.052 0.000 1.179 208 Y CB 0.043 38.420 38.460 -0.137 0.000 0.973 208 Y HN 0.229 nan 8.280 nan 0.000 0.519 209 M N -0.699 119.008 119.600 0.178 0.000 2.236 209 M HA -0.092 4.389 4.480 0.002 0.000 0.266 209 M C 2.311 178.678 176.300 0.113 0.000 1.070 209 M CA 1.477 56.852 55.300 0.125 0.000 1.137 209 M CB -0.187 32.481 32.600 0.114 0.000 1.378 209 M HN 0.244 nan 8.290 nan 0.000 0.426 210 A N 1.065 123.942 122.820 0.094 0.000 1.873 210 A HA -0.242 4.079 4.320 0.002 0.000 0.218 210 A C 1.725 179.354 177.584 0.075 0.000 1.193 210 A CA 2.290 54.372 52.037 0.076 0.000 0.629 210 A CB -1.171 17.857 19.000 0.047 0.000 0.826 210 A HN 0.582 nan 8.150 nan 0.000 0.447 211 D N -0.887 119.552 120.400 0.065 0.000 2.182 211 D HA -0.175 4.466 4.640 0.002 0.000 0.201 211 D C 1.858 178.199 176.300 0.067 0.000 0.986 211 D CA 1.509 55.542 54.000 0.055 0.000 0.847 211 D CB -0.266 40.564 40.800 0.051 0.000 0.942 211 D HN 0.585 nan 8.370 nan 0.000 0.467 212 M N 0.724 120.381 119.600 0.094 0.000 2.064 212 M HA -0.169 4.312 4.480 0.002 0.000 0.260 212 M C 1.407 177.823 176.300 0.194 0.000 1.073 212 M CA 1.615 56.984 55.300 0.115 0.000 1.124 212 M CB -0.011 32.664 32.600 0.126 0.000 1.326 212 M HN -0.190 nan 8.290 nan 0.000 0.410 213 D N 0.612 121.138 120.400 0.211 0.000 2.170 213 D HA -0.244 4.397 4.640 0.002 0.000 0.193 213 D C 1.697 178.127 176.300 0.217 0.000 1.004 213 D CA 2.069 56.230 54.000 0.269 0.000 0.860 213 D CB -0.509 40.407 40.800 0.194 0.000 0.931 213 D HN 0.625 nan 8.370 nan 0.000 0.448 214 E N 0.144 120.422 120.200 0.129 0.000 2.268 214 E HA -0.089 4.262 4.350 0.002 0.000 0.195 214 E C 2.321 178.954 176.600 0.055 0.000 0.995 214 E CA 0.164 56.614 56.400 0.083 0.000 0.836 214 E CB 0.023 29.753 29.700 0.052 0.000 0.763 214 E HN 0.303 nan 8.360 nan 0.000 0.491 215 L N -0.421 120.821 121.223 0.031 0.000 2.023 215 L HA -0.095 4.246 4.340 0.002 0.000 0.205 215 L C 1.869 178.655 176.870 -0.140 0.000 1.073 215 L CA 1.001 55.777 54.840 -0.105 0.000 0.745 215 L CB -0.176 41.739 42.059 -0.240 0.000 0.900 215 L HN 0.106 nan 8.230 nan 0.000 0.435 216 F N -0.377 119.590 119.950 0.028 0.000 2.641 216 F HA -0.148 4.380 4.527 0.002 0.000 0.298 216 F C 2.564 178.408 175.800 0.072 0.000 1.146 216 F CA 1.012 59.052 58.000 0.067 0.000 1.464 216 F CB -0.352 38.740 39.000 0.154 0.000 1.101 216 F HN 0.179 nan 8.300 nan 0.000 0.585 217 S N -0.413 115.399 115.700 0.185 0.000 2.468 217 S HA -0.112 4.359 4.470 0.002 0.000 0.226 217 S C 1.701 176.339 174.600 0.064 0.000 1.051 217 S CA 0.226 58.496 58.200 0.118 0.000 0.943 217 S CB -0.600 62.661 63.200 0.102 0.000 0.810 217 S HN 0.581 nan 8.310 nan 0.000 0.509 218 Q N 0.949 120.772 119.800 0.039 0.000 2.403 218 Q HA 0.299 4.640 4.340 0.002 0.000 0.203 218 Q C 0.651 176.652 176.000 0.001 0.000 0.932 218 Q CA 0.172 55.986 55.803 0.018 0.000 0.945 218 Q CB -0.003 28.740 28.738 0.008 0.000 1.045 218 Q HN 0.373 nan 8.270 nan 0.000 0.511 219 V N 2.312 122.223 119.914 -0.004 0.000 2.836 219 V HA 0.038 4.159 4.120 0.002 0.000 0.368 219 V C -0.297 175.804 176.094 0.011 0.000 1.452 219 V CA 0.842 63.128 62.300 -0.023 0.000 1.586 219 V CB -0.923 30.854 31.823 -0.078 0.000 1.436 219 V HN 0.563 nan 8.190 nan 0.000 0.541 220 D N 0.540 120.950 120.400 0.017 0.000 3.079 220 D HA -0.164 4.478 4.640 0.002 0.000 0.214 220 D C 0.311 176.634 176.300 0.039 0.000 1.145 220 D CA 1.148 55.163 54.000 0.025 0.000 0.958 220 D CB -0.572 40.239 40.800 0.020 0.000 1.117 220 D HN 0.588 nan 8.370 nan 0.000 0.416 221 E N -0.074 120.155 120.200 0.049 0.000 2.313 221 E HA 0.197 4.548 4.350 0.002 0.000 0.276 221 E C 1.083 177.702 176.600 0.032 0.000 1.031 221 E CA -0.200 56.233 56.400 0.055 0.000 0.857 221 E CB 0.929 30.684 29.700 0.091 0.000 1.040 221 E HN 0.284 nan 8.360 nan 0.000 0.408 222 K N 1.778 122.189 120.400 0.018 0.000 2.487 222 K HA -0.016 4.305 4.320 0.002 0.000 0.192 222 K C 1.473 178.010 176.600 -0.104 0.000 1.027 222 K CA 0.107 56.395 56.287 0.002 0.000 1.054 222 K CB 0.088 32.611 32.500 0.039 0.000 0.824 222 K HN 0.323 nan 8.250 nan 0.000 0.510 223 R N 1.282 121.707 120.500 -0.124 0.000 2.377 223 R HA -0.035 4.306 4.340 0.002 0.000 0.207 223 R C -0.151 175.990 176.300 -0.267 0.000 1.075 223 R CA 0.670 56.596 56.100 -0.291 0.000 1.035 223 R CB -0.380 29.856 30.300 -0.107 0.000 0.857 223 R HN -0.028 nan 8.270 nan 0.000 0.475 224 K N 2.094 122.413 120.400 -0.135 0.000 2.249 224 K HA 0.130 4.451 4.320 0.002 0.000 0.280 224 K C -0.365 176.161 176.600 -0.122 0.000 1.033 224 K CA -0.480 55.760 56.287 -0.078 0.000 0.946 224 K CB 1.017 33.512 32.500 -0.009 0.000 1.005 224 K HN 0.021 nan 8.250 nan 0.000 0.469 225 K N 3.164 123.514 120.400 -0.083 0.000 2.511 225 K HA -0.158 4.163 4.320 0.002 0.000 0.277 225 K C 0.014 176.546 176.600 -0.114 0.000 1.025 225 K CA 0.852 57.084 56.287 -0.092 0.000 1.112 225 K CB 0.160 32.644 32.500 -0.027 0.000 0.859 225 K HN 0.550 nan 8.250 nan 0.000 0.485 226 R N 2.831 123.187 120.500 -0.240 0.000 2.239 226 R HA 0.207 4.548 4.340 0.002 0.000 0.332 226 R C -0.626 175.603 176.300 -0.118 0.000 0.988 226 R CA -0.804 55.054 56.100 -0.403 0.000 0.859 226 R CB 0.706 30.201 30.300 -1.342 0.000 1.148 226 R HN 0.579 nan 8.270 nan 0.000 0.482 227 D N 3.895 124.345 120.400 0.084 0.000 2.523 227 D HA 0.309 4.950 4.640 0.002 0.000 0.236 227 D C -0.631 175.765 176.300 0.160 0.000 1.094 227 D CA -1.006 53.058 54.000 0.106 0.000 0.942 227 D CB 1.964 42.816 40.800 0.085 0.000 1.447 227 D HN 0.495 nan 8.370 nan 0.000 0.479 228 I N -1.910 118.622 120.570 -0.065 0.000 2.354 228 I HA 0.508 4.679 4.170 0.002 0.000 0.292 228 I C -2.679 173.280 176.117 -0.264 0.000 0.989 228 I CA -1.942 59.274 61.300 -0.139 0.000 1.188 228 I CB 1.297 39.077 38.000 -0.368 0.000 1.342 228 I HN 0.062 nan 8.210 nan 0.000 0.457 229 P HA 0.081 nan 4.420 nan 0.000 0.273 229 P C -0.305 176.678 177.300 -0.528 0.000 1.258 229 P CA -0.041 62.724 63.100 -0.559 0.000 0.802 229 P CB 0.571 31.588 31.700 -1.137 0.000 1.040 230 D N -1.087 119.034 120.400 -0.465 0.000 2.431 230 D HA -0.033 4.608 4.640 0.002 0.000 0.235 230 D C 1.628 177.754 176.300 -0.290 0.000 0.980 230 D CA 1.003 54.833 54.000 -0.283 0.000 0.912 230 D CB -0.307 40.417 40.800 -0.125 0.000 1.056 230 D HN 0.523 nan 8.370 nan 0.000 0.494 231 Y N 0.342 120.550 120.300 -0.154 0.000 2.751 231 Y HA 0.101 4.652 4.550 0.002 0.000 0.310 231 Y C 1.583 177.382 175.900 -0.168 0.000 1.176 231 Y CA 0.149 58.160 58.100 -0.150 0.000 1.360 231 Y CB -0.376 38.010 38.460 -0.124 0.000 0.999 231 Y HN -0.138 nan 8.280 nan 0.000 0.532 232 L N -0.662 120.294 121.223 -0.447 0.000 2.693 232 L HA 0.262 4.603 4.340 0.002 0.000 0.235 232 L C 0.199 176.919 176.870 -0.250 0.000 1.127 232 L CA -0.183 54.430 54.840 -0.379 0.000 0.914 232 L CB 0.200 41.877 42.059 -0.638 0.000 1.193 232 L HN 0.327 nan 8.230 nan 0.000 0.502 233 C N -0.953 118.220 119.300 -0.212 0.000 2.401 233 C HA 0.790 5.251 4.460 0.002 0.000 0.356 233 C C 1.080 176.015 174.990 -0.092 0.000 1.192 233 C CA -1.226 57.712 59.018 -0.133 0.000 2.028 233 C CB 0.836 28.494 27.740 -0.136 0.000 2.344 233 C HN 0.459 nan 8.230 nan 0.000 0.525 234 G N 1.001 109.792 108.800 -0.015 0.000 2.503 234 G HA2 0.305 4.266 3.960 0.002 0.000 0.257 234 G HA3 0.305 4.266 3.960 0.002 0.000 0.257 234 G C 0.548 175.499 174.900 0.085 0.000 1.214 234 G CA -0.213 44.914 45.100 0.046 0.000 0.839 234 G HN 0.729 nan 8.290 nan 0.000 0.559 235 K N 0.919 121.398 120.400 0.132 0.000 2.525 235 K HA 0.151 4.472 4.320 0.002 0.000 0.192 235 K C 1.517 178.395 176.600 0.462 0.000 1.029 235 K CA 0.404 56.814 56.287 0.204 0.000 1.029 235 K CB 0.076 32.652 32.500 0.126 0.000 0.814 235 K HN 0.562 nan 8.250 nan 0.000 0.503 236 I N -0.596 120.230 120.570 0.426 0.000 3.632 236 I HA -0.140 4.031 4.170 0.002 0.000 0.246 236 I C 1.977 178.261 176.117 0.278 0.000 1.125 236 I CA 0.446 61.918 61.300 0.285 0.000 1.519 236 I CB -0.261 37.791 38.000 0.086 0.000 1.555 236 I HN -0.024 nan 8.210 nan 0.000 0.452 237 S N 1.071 116.902 115.700 0.218 0.000 2.400 237 S HA -0.191 4.280 4.470 0.002 0.000 0.232 237 S C 1.272 176.025 174.600 0.254 0.000 1.025 237 S CA 0.892 59.177 58.200 0.142 0.000 0.993 237 S CB -0.789 62.472 63.200 0.103 0.000 0.808 237 S HN 0.465 nan 8.310 nan 0.000 0.478 238 F N 1.112 121.061 119.950 -0.002 0.000 3.034 238 F HA -0.212 4.316 4.527 0.002 0.000 0.286 238 F C 0.505 176.295 175.800 -0.016 0.000 0.804 238 F CA 0.801 58.797 58.000 -0.007 0.000 1.161 238 F CB -1.278 37.717 39.000 -0.010 0.000 1.317 238 F HN 0.489 nan 8.300 nan 0.000 0.453 239 E N 0.018 120.293 120.200 0.126 0.000 2.433 239 E HA 0.515 4.866 4.350 0.002 0.000 0.273 239 E C -0.438 176.171 176.600 0.016 0.000 0.950 239 E CA -1.006 55.434 56.400 0.066 0.000 0.796 239 E CB 1.730 31.463 29.700 0.054 0.000 1.330 239 E HN 0.144 nan 8.360 nan 0.000 0.455 240 L N 2.776 123.997 121.223 -0.004 0.000 2.615 240 L HA -0.020 4.321 4.340 0.002 0.000 0.284 240 L C 0.062 176.917 176.870 -0.025 0.000 1.237 240 L CA 0.840 55.651 54.840 -0.048 0.000 0.905 240 L CB 0.138 42.173 42.059 -0.040 0.000 1.149 240 L HN 0.542 nan 8.230 nan 0.000 0.499 241 M N 5.529 125.105 119.600 -0.040 0.000 2.249 241 M HA 0.240 4.721 4.480 0.002 0.000 0.351 241 M C 0.986 177.279 176.300 -0.012 0.000 1.180 241 M CA -0.132 55.159 55.300 -0.015 0.000 1.127 241 M CB 1.282 33.871 32.600 -0.017 0.000 1.546 241 M HN 0.552 nan 8.290 nan 0.000 0.461 242 R N 0.789 121.290 120.500 0.001 0.000 2.373 242 R HA 0.244 4.585 4.340 0.002 0.000 0.221 242 R C -0.197 176.106 176.300 0.004 0.000 0.893 242 R CA 0.267 56.368 56.100 0.001 0.000 1.049 242 R CB 0.507 30.810 30.300 0.005 0.000 1.119 242 R HN 0.708 nan 8.270 nan 0.000 0.535 243 E N 2.436 122.641 120.200 0.008 0.000 4.230 243 E HA 0.240 4.591 4.350 0.002 0.000 0.218 243 E C -2.590 174.018 176.600 0.014 0.000 1.140 243 E CA -1.790 54.616 56.400 0.010 0.000 1.405 243 E CB 1.639 31.347 29.700 0.013 0.000 1.193 243 E HN 0.197 nan 8.360 nan 0.000 0.423 244 P HA -0.079 nan 4.420 nan 0.000 0.264 244 P C -0.106 177.200 177.300 0.009 0.000 1.183 244 P CA 0.167 63.271 63.100 0.006 0.000 0.763 244 P CB 0.470 32.163 31.700 -0.012 0.000 0.807 245 C N 2.900 122.211 119.300 0.020 0.000 2.985 245 C HA 0.677 5.138 4.460 0.002 0.000 0.332 245 C C -0.398 174.608 174.990 0.026 0.000 1.164 245 C CA -1.052 57.979 59.018 0.022 0.000 1.347 245 C CB 0.136 27.896 27.740 0.034 0.000 1.764 245 C HN 0.615 nan 8.230 nan 0.000 0.489 246 I N 2.312 122.886 120.570 0.007 0.000 2.924 246 I HA 0.752 4.924 4.170 0.002 0.000 0.316 246 I C 0.810 176.947 176.117 0.033 0.000 1.014 246 I CA 0.283 61.578 61.300 -0.009 0.000 1.106 246 I CB 2.375 40.356 38.000 -0.031 0.000 1.311 246 I HN 1.077 nan 8.210 nan 0.000 0.502 247 T N 0.454 115.031 114.554 0.039 0.000 2.940 247 T HA 0.487 4.838 4.350 0.002 0.000 0.288 247 T C -2.195 172.528 174.700 0.038 0.000 1.045 247 T CA -1.643 60.495 62.100 0.065 0.000 1.018 247 T CB 1.474 70.419 68.868 0.129 0.000 1.151 247 T HN 0.301 nan 8.240 nan 0.000 0.529 248 P HA -0.051 nan 4.420 nan 0.000 0.220 248 P C 1.498 178.816 177.300 0.029 0.000 1.144 248 P CA 0.912 64.031 63.100 0.032 0.000 0.800 248 P CB -0.035 31.686 31.700 0.037 0.000 0.772 249 S N -1.662 114.061 115.700 0.039 0.000 2.345 249 S HA 0.107 4.578 4.470 0.002 0.000 0.219 249 S C 1.757 176.363 174.600 0.009 0.000 1.031 249 S CA 1.548 59.769 58.200 0.035 0.000 0.984 249 S CB -0.826 62.408 63.200 0.057 0.000 0.874 249 S HN 0.358 nan 8.310 nan 0.000 0.451 250 G N -0.040 108.756 108.800 -0.007 0.000 2.321 250 G HA2 -0.080 3.881 3.960 0.002 0.000 0.174 250 G HA3 -0.080 3.881 3.960 0.002 0.000 0.174 250 G C -0.277 174.570 174.900 -0.088 0.000 1.008 250 G CA -0.647 44.431 45.100 -0.037 0.000 0.739 250 G HN 0.287 nan 8.290 nan 0.000 0.502 251 I N 1.959 122.450 120.570 -0.131 0.000 2.440 251 I HA 0.528 4.699 4.170 0.002 0.000 0.294 251 I C 0.461 176.302 176.117 -0.460 0.000 0.995 251 I CA -0.232 60.878 61.300 -0.316 0.000 1.306 251 I CB 1.786 39.536 38.000 -0.417 0.000 1.407 251 I HN -0.042 nan 8.210 nan 0.000 0.501 252 T N 5.929 120.200 114.554 -0.472 0.000 2.770 252 T HA 0.537 4.888 4.350 0.002 0.000 0.297 252 T C -0.694 173.754 174.700 -0.419 0.000 0.997 252 T CA -0.245 61.646 62.100 -0.348 0.000 0.949 252 T CB 0.005 68.773 68.868 -0.166 0.000 0.941 252 T HN 0.200 nan 8.240 nan 0.000 0.457 253 Y N 0.499 120.783 120.300 -0.027 0.000 2.631 253 Y HA 0.501 5.052 4.550 0.001 0.000 0.328 253 Y C 0.604 176.492 175.900 -0.020 0.000 1.118 253 Y CA -1.530 56.555 58.100 -0.025 0.000 1.206 253 Y CB 0.753 39.188 38.460 -0.042 0.000 1.337 253 Y HN 0.361 nan 8.280 nan 0.000 0.515 254 D N 0.601 121.105 120.400 0.173 0.000 2.308 254 D HA 0.111 4.752 4.640 0.002 0.000 0.251 254 D C 0.983 177.331 176.300 0.079 0.000 1.127 254 D CA -0.072 53.982 54.000 0.090 0.000 0.876 254 D CB 1.074 41.916 40.800 0.070 0.000 1.176 254 D HN 0.570 nan 8.370 nan 0.000 0.446 255 R N 2.889 123.421 120.500 0.053 0.000 2.211 255 R HA -0.139 4.202 4.340 0.002 0.000 0.240 255 R C 1.467 177.780 176.300 0.022 0.000 1.144 255 R CA 1.422 57.543 56.100 0.035 0.000 0.992 255 R CB 0.248 30.562 30.300 0.024 0.000 0.869 255 R HN 0.384 nan 8.270 nan 0.000 0.462 256 K N -0.823 119.593 120.400 0.027 0.000 2.243 256 K HA -0.032 4.289 4.320 0.002 0.000 0.201 256 K C 0.962 177.576 176.600 0.023 0.000 1.051 256 K CA 1.237 57.538 56.287 0.023 0.000 0.970 256 K CB 0.198 32.714 32.500 0.027 0.000 0.755 256 K HN 0.195 nan 8.250 nan 0.000 0.465 257 D N 1.313 121.730 120.400 0.028 0.000 2.202 257 D HA -0.062 4.579 4.640 0.002 0.000 0.214 257 D C 1.483 177.765 176.300 -0.030 0.000 0.967 257 D CA 0.712 54.725 54.000 0.021 0.000 0.871 257 D CB -0.051 40.774 40.800 0.042 0.000 1.020 257 D HN 0.161 nan 8.370 nan 0.000 0.474 258 I N -0.225 120.293 120.570 -0.087 0.000 3.456 258 I HA 0.062 4.233 4.170 0.002 0.000 0.291 258 I C 1.577 177.645 176.117 -0.082 0.000 1.307 258 I CA 0.658 61.849 61.300 -0.180 0.000 1.333 258 I CB -0.572 37.245 38.000 -0.304 0.000 1.032 258 I HN -0.164 nan 8.210 nan 0.000 0.506 259 E N 2.100 122.277 120.200 -0.039 0.000 2.042 259 E HA -0.193 4.158 4.350 0.002 0.000 0.189 259 E C 2.153 178.733 176.600 -0.033 0.000 0.974 259 E CA 1.655 58.036 56.400 -0.033 0.000 0.806 259 E CB -0.130 29.563 29.700 -0.013 0.000 0.769 259 E HN 0.776 nan 8.360 nan 0.000 0.451 260 E N -1.045 119.148 120.200 -0.013 0.000 2.072 260 E HA -0.246 4.105 4.350 0.002 0.000 0.190 260 E C 2.038 178.624 176.600 -0.022 0.000 0.982 260 E CA 1.329 57.720 56.400 -0.014 0.000 0.803 260 E CB -0.608 29.091 29.700 -0.001 0.000 0.755 260 E HN 0.423 nan 8.360 nan 0.000 0.453 261 H N 0.664 119.661 119.070 -0.122 0.000 2.460 261 H HA -0.051 4.506 4.556 0.001 0.000 0.297 261 H C 1.796 177.008 175.328 -0.193 0.000 1.103 261 H CA 1.626 57.573 56.048 -0.168 0.000 1.292 261 H CB 0.011 29.622 29.762 -0.251 0.000 1.376 261 H HN 0.184 nan 8.280 nan 0.000 0.531 262 L N -0.799 120.341 121.223 -0.138 0.000 2.270 262 L HA -0.006 4.335 4.340 0.002 0.000 0.210 262 L C 1.451 178.217 176.870 -0.173 0.000 1.104 262 L CA 0.726 55.419 54.840 -0.245 0.000 0.804 262 L CB 0.192 42.090 42.059 -0.267 0.000 0.937 262 L HN 0.242 nan 8.230 nan 0.000 0.450 263 Q N -0.497 119.249 119.800 -0.092 0.000 2.157 263 Q HA 0.182 4.523 4.340 0.002 0.000 0.229 263 Q C 0.628 176.612 176.000 -0.027 0.000 0.827 263 Q CA 0.107 55.898 55.803 -0.020 0.000 1.055 263 Q CB 0.457 29.187 28.738 -0.013 0.000 1.157 263 Q HN 0.141 nan 8.270 nan 0.000 0.482 264 R N -2.083 118.377 120.500 -0.067 0.000 2.504 264 R HA 0.241 4.582 4.340 0.002 0.000 0.341 264 R C 0.075 176.318 176.300 -0.095 0.000 0.905 264 R CA 0.352 56.412 56.100 -0.067 0.000 1.133 264 R CB 1.398 31.662 30.300 -0.061 0.000 1.704 264 R HN 0.030 nan 8.270 nan 0.000 0.503 265 V N -1.364 118.458 119.914 -0.154 0.000 3.157 265 V HA 0.365 4.486 4.120 0.002 0.000 0.253 265 V C 0.555 176.667 176.094 0.031 0.000 1.637 265 V CA 0.533 62.748 62.300 -0.142 0.000 1.058 265 V CB 1.605 33.206 31.823 -0.371 0.000 0.917 265 V HN 0.436 nan 8.190 nan 0.000 0.417 266 G N -0.266 108.548 108.800 0.023 0.000 2.339 266 G HA2 0.238 4.199 3.960 0.002 0.000 0.275 266 G HA3 0.238 4.199 3.960 0.002 0.000 0.275 266 G C -1.565 173.572 174.900 0.395 0.000 1.323 266 G CA -0.564 44.717 45.100 0.301 0.000 0.927 266 G HN 0.159 nan 8.290 nan 0.000 0.486 267 H N 0.180 119.385 119.070 0.225 0.000 2.386 267 H HA 0.578 5.135 4.556 0.001 0.000 0.232 267 H C -0.509 174.968 175.328 0.249 0.000 1.416 267 H CA -0.556 55.571 56.048 0.131 0.000 1.285 267 H CB -0.148 29.665 29.762 0.085 0.000 1.625 267 H HN 0.623 nan 8.280 nan 0.000 0.521 268 F N -1.793 118.224 119.950 0.112 0.000 2.619 268 F HA 0.404 4.932 4.527 0.001 0.000 0.308 268 F C -0.449 175.432 175.800 0.136 0.000 1.097 268 F CA -1.352 56.716 58.000 0.113 0.000 0.953 268 F CB 1.309 40.369 39.000 0.099 0.000 1.287 268 F HN -0.065 nan 8.300 nan 0.000 0.446 269 N N 4.272 123.024 118.700 0.087 0.000 2.440 269 N HA 0.099 4.840 4.740 0.002 0.000 0.265 269 N C -1.752 173.733 175.510 -0.041 0.000 1.239 269 N CA -1.390 51.656 53.050 -0.007 0.000 0.909 269 N CB 1.097 39.654 38.487 0.118 0.000 1.066 269 N HN 0.510 nan 8.380 nan 0.000 0.474 270 P HA -0.049 nan 4.420 nan 0.000 0.261 270 P C 0.480 177.801 177.300 0.036 0.000 1.297 270 P CA 0.497 63.431 63.100 -0.278 0.000 0.757 270 P CB 0.533 31.746 31.700 -0.811 0.000 1.149 271 V N -0.543 119.453 119.914 0.136 0.000 4.178 271 V HA -0.047 4.074 4.120 0.002 0.000 0.173 271 V C 2.485 178.671 176.094 0.154 0.000 1.265 271 V CA 1.336 63.736 62.300 0.166 0.000 1.269 271 V CB -0.632 31.304 31.823 0.189 0.000 1.466 271 V HN 0.090 nan 8.190 nan 0.000 0.573 272 T N -1.735 112.907 114.554 0.147 0.000 3.072 272 T HA -0.085 4.266 4.350 0.002 0.000 0.266 272 T C 1.051 175.843 174.700 0.152 0.000 1.127 272 T CA 0.576 62.751 62.100 0.125 0.000 1.107 272 T CB -0.125 68.805 68.868 0.104 0.000 0.910 272 T HN 0.324 nan 8.240 nan 0.000 0.513 273 R N 0.424 121.057 120.500 0.221 0.000 3.770 273 R HA -0.106 4.235 4.340 0.002 0.000 0.305 273 R C -0.280 176.164 176.300 0.240 0.000 1.184 273 R CA 0.623 56.910 56.100 0.312 0.000 0.823 273 R CB -2.927 27.499 30.300 0.210 0.000 1.285 273 R HN 0.552 nan 8.270 nan 0.000 0.499 274 S N 1.531 117.349 115.700 0.196 0.000 2.617 274 S HA 0.342 4.813 4.470 0.002 0.000 0.269 274 S C -1.848 172.857 174.600 0.175 0.000 1.292 274 S CA -0.934 57.356 58.200 0.150 0.000 1.010 274 S CB 1.253 64.519 63.200 0.110 0.000 0.944 274 S HN 0.059 nan 8.310 nan 0.000 0.536 275 P HA 0.137 nan 4.420 nan 0.000 0.264 275 P C -0.911 176.465 177.300 0.128 0.000 1.537 275 P CA -0.164 63.023 63.100 0.145 0.000 1.189 275 P CB -0.162 31.599 31.700 0.102 0.000 1.687 276 L N 4.364 125.668 121.223 0.135 0.000 2.344 276 L HA 0.667 5.008 4.340 0.002 0.000 0.272 276 L C 0.140 177.041 176.870 0.052 0.000 1.035 276 L CA 0.056 54.942 54.840 0.077 0.000 0.807 276 L CB 1.822 43.907 42.059 0.043 0.000 1.237 276 L HN 0.296 nan 8.230 nan 0.000 0.442 277 T N -0.435 114.128 114.554 0.015 0.000 2.933 277 T HA 0.228 4.579 4.350 0.002 0.000 0.305 277 T C 0.405 175.069 174.700 -0.059 0.000 1.092 277 T CA -0.625 61.460 62.100 -0.025 0.000 1.008 277 T CB 1.471 70.385 68.868 0.077 0.000 1.102 277 T HN 0.611 nan 8.240 nan 0.000 0.469 278 Q N 1.274 121.003 119.800 -0.119 0.000 2.082 278 Q HA -0.201 4.140 4.340 0.002 0.000 0.211 278 Q C 1.416 177.401 176.000 -0.026 0.000 1.002 278 Q CA 2.238 57.995 55.803 -0.077 0.000 0.868 278 Q CB -0.172 28.516 28.738 -0.083 0.000 0.931 278 Q HN 0.922 nan 8.270 nan 0.000 0.414 279 E N 0.320 120.515 120.200 -0.007 0.000 2.441 279 E HA -0.104 4.247 4.350 0.002 0.000 0.210 279 E C 0.437 177.044 176.600 0.011 0.000 1.306 279 E CA 0.396 56.800 56.400 0.006 0.000 1.307 279 E CB -0.005 29.703 29.700 0.014 0.000 1.297 279 E HN 0.441 nan 8.360 nan 0.000 0.440 280 Q N -0.074 119.731 119.800 0.008 0.000 2.081 280 Q HA 0.289 4.630 4.340 0.002 0.000 0.220 280 Q C -0.053 175.957 176.000 0.018 0.000 0.775 280 Q CA -0.169 55.643 55.803 0.016 0.000 0.983 280 Q CB 0.688 29.439 28.738 0.022 0.000 1.188 280 Q HN 0.304 nan 8.270 nan 0.000 0.458 281 L N 1.913 123.145 121.223 0.014 0.000 2.367 281 L HA 0.312 4.653 4.340 0.002 0.000 0.275 281 L C -0.258 176.623 176.870 0.019 0.000 1.129 281 L CA 0.083 54.937 54.840 0.022 0.000 0.839 281 L CB 0.703 42.773 42.059 0.019 0.000 1.133 281 L HN 0.116 nan 8.230 nan 0.000 0.453 282 I N 5.517 126.099 120.570 0.020 0.000 2.377 282 I HA 0.311 4.482 4.170 0.002 0.000 0.293 282 I C -2.041 174.083 176.117 0.012 0.000 0.987 282 I CA -2.084 59.223 61.300 0.013 0.000 1.185 282 I CB 2.034 40.040 38.000 0.009 0.000 1.341 282 I HN 0.379 nan 8.210 nan 0.000 0.455 283 P HA -0.002 nan 4.420 nan 0.000 0.276 283 P C -0.721 176.580 177.300 0.001 0.000 1.264 283 P CA -0.231 62.873 63.100 0.006 0.000 0.769 283 P CB 0.576 32.279 31.700 0.005 0.000 0.840 284 N N 4.493 123.192 118.700 -0.002 0.000 2.971 284 N HA 0.039 4.780 4.740 0.002 0.000 0.294 284 N C 1.393 176.899 175.510 -0.007 0.000 1.210 284 N CA -0.077 52.968 53.050 -0.008 0.000 1.157 284 N CB -0.239 38.238 38.487 -0.017 0.000 1.450 284 N HN 0.373 nan 8.380 nan 0.000 0.527 285 L N 1.272 122.492 121.223 -0.005 0.000 1.990 285 L HA -0.255 4.086 4.340 0.002 0.000 0.213 285 L C 2.429 179.297 176.870 -0.004 0.000 1.072 285 L CA 1.699 56.537 54.840 -0.004 0.000 0.755 285 L CB -0.739 41.318 42.059 -0.003 0.000 0.889 285 L HN 0.382 nan 8.230 nan 0.000 0.432 286 A N -0.742 122.074 122.820 -0.006 0.000 1.986 286 A HA -0.242 4.079 4.320 0.002 0.000 0.220 286 A C 2.333 179.915 177.584 -0.004 0.000 1.171 286 A CA 1.801 53.835 52.037 -0.006 0.000 0.640 286 A CB -0.395 18.599 19.000 -0.009 0.000 0.811 286 A HN 0.311 nan 8.150 nan 0.000 0.451 287 M N -0.743 118.852 119.600 -0.008 0.000 2.098 287 M HA -0.068 4.413 4.480 0.002 0.000 0.262 287 M C 2.071 178.367 176.300 -0.006 0.000 1.072 287 M CA 2.039 57.334 55.300 -0.008 0.000 1.133 287 M CB -0.981 31.609 32.600 -0.017 0.000 1.344 287 M HN 0.466 nan 8.290 nan 0.000 0.414 288 K N 0.879 121.276 120.400 -0.006 0.000 2.052 288 K HA -0.239 4.082 4.320 0.002 0.000 0.215 288 K C 1.664 178.265 176.600 0.001 0.000 1.053 288 K CA 2.058 58.342 56.287 -0.004 0.000 0.934 288 K CB -0.489 32.010 32.500 -0.002 0.000 0.717 288 K HN 0.087 nan 8.250 nan 0.000 0.450 289 E N 0.110 120.312 120.200 0.003 0.000 2.035 289 E HA -0.174 4.177 4.350 0.002 0.000 0.204 289 E C 2.067 178.677 176.600 0.018 0.000 1.025 289 E CA 1.806 58.210 56.400 0.008 0.000 0.835 289 E CB -0.787 28.917 29.700 0.006 0.000 0.764 289 E HN 0.188 nan 8.360 nan 0.000 0.457 290 V N 0.807 120.733 119.914 0.020 0.000 2.324 290 V HA -0.275 3.846 4.120 0.002 0.000 0.250 290 V C 2.359 178.478 176.094 0.041 0.000 1.060 290 V CA 1.931 64.253 62.300 0.036 0.000 1.042 290 V CB -0.498 31.346 31.823 0.034 0.000 0.650 290 V HN 0.251 nan 8.190 nan 0.000 0.450 291 I N -0.196 120.380 120.570 0.011 0.000 2.252 291 I HA -0.201 3.970 4.170 0.002 0.000 0.245 291 I C 2.316 178.469 176.117 0.061 0.000 1.102 291 I CA 1.487 62.791 61.300 0.007 0.000 1.385 291 I CB -0.495 37.489 38.000 -0.027 0.000 1.064 291 I HN 0.307 nan 8.210 nan 0.000 0.414 292 D N 1.288 121.707 120.400 0.032 0.000 2.087 292 D HA -0.206 4.435 4.640 0.002 0.000 0.192 292 D C 2.280 178.594 176.300 0.023 0.000 0.993 292 D CA 1.828 55.839 54.000 0.019 0.000 0.828 292 D CB -0.418 40.384 40.800 0.004 0.000 0.968 292 D HN 0.322 nan 8.370 nan 0.000 0.448 293 A N 0.301 123.141 122.820 0.033 0.000 1.958 293 A HA -0.239 4.082 4.320 0.002 0.000 0.221 293 A C 2.167 179.773 177.584 0.036 0.000 1.178 293 A CA 1.549 53.601 52.037 0.026 0.000 0.642 293 A CB -1.086 17.939 19.000 0.041 0.000 0.816 293 A HN 0.282 nan 8.150 nan 0.000 0.453 294 F N 0.731 120.629 119.950 -0.087 0.000 2.026 294 F HA -0.188 4.340 4.527 0.002 0.000 0.296 294 F C 2.065 177.745 175.800 -0.199 0.000 1.133 294 F CA 1.900 59.825 58.000 -0.126 0.000 1.188 294 F CB -0.459 38.464 39.000 -0.129 0.000 0.968 294 F HN 0.212 nan 8.300 nan 0.000 0.476 295 I N -0.136 120.385 120.570 -0.081 0.000 2.091 295 I HA -0.395 3.776 4.170 0.002 0.000 0.239 295 I C 2.327 178.256 176.117 -0.313 0.000 1.061 295 I CA 1.826 62.971 61.300 -0.257 0.000 1.317 295 I CB -1.132 36.812 38.000 -0.093 0.000 1.031 295 I HN 0.072 nan 8.210 nan 0.000 0.401 296 S N -0.164 115.425 115.700 -0.184 0.000 2.520 296 S HA -0.194 4.277 4.470 0.002 0.000 0.249 296 S C 1.640 176.119 174.600 -0.202 0.000 0.983 296 S CA 1.278 59.382 58.200 -0.159 0.000 0.958 296 S CB -0.371 62.774 63.200 -0.092 0.000 0.750 296 S HN 0.521 nan 8.310 nan 0.000 0.527 297 E N 0.245 120.262 120.200 -0.306 0.000 2.399 297 E HA 0.126 4.477 4.350 0.002 0.000 0.205 297 E C -0.293 176.014 176.600 -0.488 0.000 0.906 297 E CA -0.078 56.137 56.400 -0.308 0.000 0.998 297 E CB 0.337 29.887 29.700 -0.251 0.000 1.002 297 E HN 0.342 nan 8.360 nan 0.000 0.501 298 N N 1.083 119.276 118.700 -0.845 0.000 2.462 298 N HA 0.085 4.826 4.740 0.002 0.000 0.242 298 N C 0.587 175.435 175.510 -1.103 0.000 1.010 298 N CA 0.036 52.215 53.050 -1.451 0.000 0.939 298 N CB 1.650 38.760 38.487 -2.294 0.000 1.127 298 N HN 0.091 nan 8.380 nan 0.000 0.509 299 G N 2.449 110.868 108.800 -0.634 0.000 2.476 299 G HA2 -0.229 3.732 3.960 0.002 0.000 0.218 299 G HA3 -0.229 3.732 3.960 0.002 0.000 0.218 299 G C 0.813 175.653 174.900 -0.100 0.000 1.164 299 G CA 0.541 45.525 45.100 -0.195 0.000 0.768 299 G HN 0.712 nan 8.290 nan 0.000 0.560 300 W N 0.185 121.481 121.300 -0.006 0.000 1.544 300 W HA 0.388 5.049 4.660 0.002 0.000 0.413 300 W C 0.634 177.099 176.519 -0.089 0.000 1.882 300 W CA 0.000 57.363 57.345 0.029 0.000 2.067 300 W CB -0.918 28.625 29.460 0.138 0.000 1.762 300 W HN 0.460 nan 8.180 nan 0.000 0.890 301 V N 1.038 120.938 119.914 -0.025 0.000 3.713 301 V HA -0.336 3.785 4.120 0.002 0.000 0.529 301 V C 0.886 176.966 176.094 -0.023 0.000 0.682 301 V CA 1.053 63.282 62.300 -0.117 0.000 2.089 301 V CB -1.412 30.238 31.823 -0.289 0.000 2.494 301 V HN 1.178 nan 8.190 nan 0.000 0.516 302 E N -0.036 120.171 120.200 0.012 0.000 4.584 302 E HA -0.284 4.068 4.350 0.002 0.000 0.282 302 E C 0.564 177.197 176.600 0.055 0.000 0.747 302 E CA 2.489 58.903 56.400 0.024 0.000 1.563 302 E CB -1.287 28.416 29.700 0.004 0.000 1.779 302 E HN 0.984 nan 8.360 nan 0.000 0.408 303 D N -1.355 119.095 120.400 0.084 0.000 2.392 303 D HA 0.137 4.778 4.640 0.002 0.000 0.206 303 D C 0.462 176.842 176.300 0.135 0.000 1.046 303 D CA 0.364 54.455 54.000 0.152 0.000 0.865 303 D CB 0.001 40.963 40.800 0.270 0.000 0.969 303 D HN 0.340 nan 8.370 nan 0.000 0.509 304 Y N 0.000 120.184 120.300 -0.194 0.000 2.660 304 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 304 Y CA 0.000 57.878 58.100 -0.370 0.000 1.940 304 Y CB 0.000 38.162 38.460 -0.497 0.000 1.050 304 Y HN 0.000 nan 8.280 nan 0.000 0.758