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 3chg_1_D DATA FIRST_RESID 16 DATA SEQUENCE KTIIGIDPGS GIMSLTDKAM KDYDLNDWTL ISASSAAMTA TLKKSYDRKK DATA SEQUENCE PIIITGWTPH WMFSRYKLKY LDDPKQSYGS AEEIHTITRK GFSKEQPNAA DATA SEQUENCE KLLSQFKWTQ DEMGEIMIKV EEGEKPAKVA AEYVNKHKDQ IAEWTKGVQK DATA SEQUENCE VKGDKINLAY VAWDSEIAST NVIGKVLEDL GYEVTLTQVE AGPMWTAIAT DATA SEQUENCE GSADASLSAW LPNTHKAYAA KYKGKYDDIG TSMTGVKMGL VVPQYMKNVN DATA SEQUENCE SIEDLKK 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 16 K HA 0.000 nan 4.320 nan 0.000 0.191 16 K C 0.000 176.328 176.600 -0.453 0.000 0.988 16 K CA 0.000 55.895 56.287 -0.653 0.000 0.838 16 K CB 0.000 32.003 32.500 -0.828 0.000 1.064 17 T N -0.916 113.634 114.554 -0.006 0.000 2.868 17 T HA 0.593 4.941 4.350 -0.004 0.000 0.306 17 T C -0.337 174.570 174.700 0.345 0.000 1.224 17 T CA -1.001 61.225 62.100 0.211 0.000 1.012 17 T CB 1.594 70.512 68.868 0.083 0.000 1.221 17 T HN 0.044 nan 8.240 nan 0.000 0.499 18 I N 1.161 121.889 120.570 0.263 0.000 2.648 18 I HA 0.493 4.661 4.170 -0.004 0.000 0.304 18 I C -0.431 175.746 176.117 0.100 0.000 1.009 18 I CA -1.211 60.181 61.300 0.153 0.000 1.114 18 I CB 1.835 39.898 38.000 0.105 0.000 1.293 18 I HN 0.665 nan 8.210 nan 0.000 0.449 19 I N 3.165 123.774 120.570 0.065 0.000 2.339 19 I HA 0.476 4.643 4.170 -0.004 0.000 0.290 19 I C 0.627 176.780 176.117 0.061 0.000 0.994 19 I CA 0.029 61.362 61.300 0.056 0.000 1.191 19 I CB 1.771 39.793 38.000 0.036 0.000 1.343 19 I HN 0.688 nan 8.210 nan 0.000 0.458 20 G N 5.671 114.518 108.800 0.079 0.000 3.016 20 G HA2 0.786 4.744 3.960 -0.004 0.000 0.270 20 G HA3 0.786 4.744 3.960 -0.004 0.000 0.270 20 G C -0.368 174.606 174.900 0.123 0.000 1.352 20 G CA -0.668 44.489 45.100 0.095 0.000 1.060 20 G HN 0.620 nan 8.290 nan 0.000 0.538 21 I N -2.736 117.912 120.570 0.130 0.000 4.030 21 I HA 0.491 4.659 4.170 -0.004 0.000 0.248 21 I C -0.446 175.762 176.117 0.151 0.000 1.284 21 I CA -1.155 60.245 61.300 0.168 0.000 1.223 21 I CB 0.786 38.901 38.000 0.190 0.000 1.446 21 I HN 0.429 nan 8.210 nan 0.000 0.519 22 D N 0.728 121.251 120.400 0.205 0.000 2.525 22 D HA -0.003 4.635 4.640 -0.004 0.000 0.235 22 D C -2.092 174.293 176.300 0.141 0.000 1.137 22 D CA -0.956 53.150 54.000 0.178 0.000 0.868 22 D CB 0.304 41.226 40.800 0.203 0.000 1.180 22 D HN 0.272 nan 8.370 nan 0.000 0.465 23 P HA -0.114 nan 4.420 nan 0.000 0.215 23 P C 1.293 178.650 177.300 0.095 0.000 1.163 23 P CA 1.992 65.142 63.100 0.083 0.000 0.894 23 P CB -0.000 31.739 31.700 0.066 0.000 0.791 24 G N -1.136 107.736 108.800 0.120 0.000 3.440 24 G HA2 0.164 4.121 3.960 -0.004 0.000 0.263 24 G HA3 0.164 4.121 3.960 -0.004 0.000 0.263 24 G C 0.060 175.112 174.900 0.254 0.000 1.236 24 G CA 0.004 45.198 45.100 0.157 0.000 0.927 24 G HN 0.357 nan 8.290 nan 0.000 0.530 25 S N -1.076 114.771 115.700 0.244 0.000 2.586 25 S HA 0.527 4.995 4.470 -0.004 0.000 0.274 25 S C 1.697 176.421 174.600 0.206 0.000 1.281 25 S CA 0.125 58.525 58.200 0.333 0.000 1.035 25 S CB 1.781 65.159 63.200 0.296 0.000 0.962 25 S HN 0.196 nan 8.310 nan 0.000 0.512 26 G N 1.572 110.540 108.800 0.281 0.000 2.529 26 G HA2 -0.244 3.713 3.960 -0.004 0.000 0.219 26 G HA3 -0.244 3.713 3.960 -0.004 0.000 0.219 26 G C 1.147 176.006 174.900 -0.067 0.000 1.177 26 G CA 1.055 46.246 45.100 0.150 0.000 0.773 26 G HN 0.847 nan 8.290 nan 0.000 0.573 27 I N -0.499 119.945 120.570 -0.209 0.000 2.493 27 I HA -0.060 4.108 4.170 -0.004 0.000 0.254 27 I C 2.575 178.648 176.117 -0.072 0.000 1.160 27 I CA 1.039 62.243 61.300 -0.160 0.000 1.445 27 I CB 0.059 37.900 38.000 -0.266 0.000 1.086 27 I HN 0.202 nan 8.210 nan 0.000 0.433 28 M N 0.468 120.033 119.600 -0.057 0.000 2.229 28 M HA -0.140 4.337 4.480 -0.004 0.000 0.264 28 M C 2.234 178.512 176.300 -0.036 0.000 1.063 28 M CA 1.902 57.193 55.300 -0.015 0.000 1.114 28 M CB -0.278 32.336 32.600 0.023 0.000 1.387 28 M HN 0.344 nan 8.290 nan 0.000 0.420 29 S N -1.590 114.079 115.700 -0.053 0.000 2.603 29 S HA 0.105 4.573 4.470 -0.004 0.000 0.220 29 S C 1.478 175.998 174.600 -0.132 0.000 0.967 29 S CA 0.259 58.409 58.200 -0.082 0.000 0.920 29 S CB -0.422 62.723 63.200 -0.091 0.000 0.773 29 S HN 0.518 nan 8.310 nan 0.000 0.529 30 L N 0.457 121.576 121.223 -0.173 0.000 2.701 30 L HA 0.205 4.543 4.340 -0.004 0.000 0.238 30 L C 2.048 178.621 176.870 -0.495 0.000 1.106 30 L CA 0.322 54.972 54.840 -0.317 0.000 0.898 30 L CB -0.049 41.811 42.059 -0.331 0.000 1.188 30 L HN 0.235 nan 8.230 nan 0.000 0.508 31 T N -0.920 113.470 114.554 -0.274 0.000 2.896 31 T HA -0.110 4.237 4.350 -0.004 0.000 0.263 31 T C 1.302 175.935 174.700 -0.112 0.000 1.050 31 T CA 1.054 63.056 62.100 -0.164 0.000 1.140 31 T CB -0.065 68.813 68.868 0.017 0.000 0.877 31 T HN 0.247 nan 8.240 nan 0.000 0.457 32 D N 1.358 121.704 120.400 -0.090 0.000 2.104 32 D HA -0.110 4.528 4.640 -0.004 0.000 0.194 32 D C 2.041 178.299 176.300 -0.069 0.000 0.994 32 D CA 1.167 55.132 54.000 -0.058 0.000 0.830 32 D CB -0.146 40.624 40.800 -0.051 0.000 0.959 32 D HN 0.355 nan 8.370 nan 0.000 0.452 33 K N 0.489 120.823 120.400 -0.111 0.000 2.167 33 K HA 0.032 4.350 4.320 -0.004 0.000 0.203 33 K C 2.001 178.550 176.600 -0.085 0.000 1.052 33 K CA 0.747 56.973 56.287 -0.102 0.000 0.956 33 K CB 0.112 32.537 32.500 -0.125 0.000 0.735 33 K HN -0.007 nan 8.250 nan 0.000 0.451 34 A N 1.132 123.879 122.820 -0.122 0.000 1.930 34 A HA -0.125 4.193 4.320 -0.004 0.000 0.217 34 A C 2.031 179.675 177.584 0.101 0.000 1.175 34 A CA 1.256 53.298 52.037 0.009 0.000 0.627 34 A CB -0.389 18.551 19.000 -0.100 0.000 0.815 34 A HN 0.288 nan 8.150 nan 0.000 0.443 35 M N -0.856 118.757 119.600 0.021 0.000 2.279 35 M HA -0.160 4.317 4.480 -0.004 0.000 0.264 35 M C 1.903 178.231 176.300 0.046 0.000 1.062 35 M CA 1.535 56.854 55.300 0.033 0.000 1.099 35 M CB -0.313 32.304 32.600 0.028 0.000 1.394 35 M HN 0.376 nan 8.290 nan 0.000 0.426 36 K N 0.027 120.439 120.400 0.019 0.000 2.099 36 K HA -0.048 4.269 4.320 -0.004 0.000 0.203 36 K C 1.445 178.033 176.600 -0.019 0.000 1.047 36 K CA 0.914 57.202 56.287 0.000 0.000 0.963 36 K CB -0.026 32.460 32.500 -0.023 0.000 0.759 36 K HN 0.083 nan 8.250 nan 0.000 0.451 37 D N -0.090 120.285 120.400 -0.042 0.000 2.221 37 D HA -0.160 4.477 4.640 -0.004 0.000 0.204 37 D C 1.101 177.242 176.300 -0.266 0.000 0.982 37 D CA 1.449 55.352 54.000 -0.162 0.000 0.857 37 D CB 0.046 40.724 40.800 -0.203 0.000 0.934 37 D HN 0.281 nan 8.370 nan 0.000 0.475 38 Y N -0.794 119.486 120.300 -0.034 0.000 2.430 38 Y HA 0.135 4.683 4.550 -0.004 0.000 0.254 38 Y C -0.072 175.814 175.900 -0.024 0.000 1.088 38 Y CA -0.173 57.908 58.100 -0.032 0.000 1.267 38 Y CB 1.188 39.621 38.460 -0.046 0.000 1.204 38 Y HN -0.283 nan 8.280 nan 0.000 0.515 39 D N 0.337 120.805 120.400 0.113 0.000 2.848 39 D HA -0.084 4.554 4.640 -0.004 0.000 0.201 39 D C -0.750 175.610 176.300 0.100 0.000 1.021 39 D CA 0.326 54.370 54.000 0.074 0.000 0.814 39 D CB -1.262 39.572 40.800 0.056 0.000 0.986 39 D HN 0.250 nan 8.370 nan 0.000 0.438 40 L N 0.793 122.081 121.223 0.109 0.000 2.999 40 L HA 0.293 4.630 4.340 -0.004 0.000 0.263 40 L C 1.077 178.133 176.870 0.309 0.000 1.320 40 L CA -0.045 54.876 54.840 0.135 0.000 0.913 40 L CB 0.343 42.380 42.059 -0.036 0.000 1.296 40 L HN -0.097 nan 8.230 nan 0.000 0.546 41 N N -0.442 118.423 118.700 0.275 0.000 2.197 41 N HA -0.036 4.701 4.740 -0.004 0.000 0.201 41 N C 0.917 176.511 175.510 0.140 0.000 1.148 41 N CA 0.093 53.250 53.050 0.178 0.000 0.883 41 N CB 0.624 39.174 38.487 0.106 0.000 1.012 41 N HN 0.333 nan 8.380 nan 0.000 0.507 42 D N -0.876 119.607 120.400 0.138 0.000 2.370 42 D HA -0.026 4.612 4.640 -0.004 0.000 0.230 42 D C -0.411 175.806 176.300 -0.139 0.000 1.143 42 D CA -0.228 53.764 54.000 -0.014 0.000 0.834 42 D CB -0.484 40.270 40.800 -0.077 0.000 0.944 42 D HN 0.123 nan 8.370 nan 0.000 0.504 43 W N 0.324 121.631 121.300 0.012 0.000 2.578 43 W HA 0.555 5.213 4.660 -0.004 0.000 0.353 43 W C -0.014 176.513 176.519 0.012 0.000 1.088 43 W CA -0.547 56.806 57.345 0.012 0.000 1.235 43 W CB 1.633 31.102 29.460 0.015 0.000 1.362 43 W HN -0.341 nan 8.180 nan 0.000 0.592 44 T N 2.360 117.071 114.554 0.262 0.000 2.952 44 T HA 0.382 4.729 4.350 -0.004 0.000 0.305 44 T C -1.676 173.115 174.700 0.151 0.000 1.064 44 T CA -0.714 61.476 62.100 0.151 0.000 1.008 44 T CB 1.470 70.385 68.868 0.079 0.000 1.078 44 T HN 0.229 nan 8.240 nan 0.000 0.459 45 L N 4.225 125.513 121.223 0.109 0.000 2.257 45 L HA 0.500 4.838 4.340 -0.004 0.000 0.290 45 L C -0.577 176.337 176.870 0.075 0.000 1.044 45 L CA -0.669 54.226 54.840 0.092 0.000 0.810 45 L CB 0.117 42.219 42.059 0.070 0.000 1.193 45 L HN 0.587 nan 8.230 nan 0.000 0.425 46 I N 4.496 125.112 120.570 0.076 0.000 2.347 46 I HA 0.120 4.288 4.170 -0.004 0.000 0.294 46 I C 0.351 176.508 176.117 0.067 0.000 1.090 46 I CA 0.017 61.356 61.300 0.066 0.000 1.314 46 I CB 0.330 38.368 38.000 0.063 0.000 1.423 46 I HN 0.610 nan 8.210 nan 0.000 0.503 47 S N 5.835 121.572 115.700 0.062 0.000 2.455 47 S HA 0.520 4.988 4.470 -0.004 0.000 0.278 47 S C 0.611 175.254 174.600 0.072 0.000 1.216 47 S CA -0.430 57.810 58.200 0.067 0.000 1.055 47 S CB 1.133 64.369 63.200 0.059 0.000 0.939 47 S HN 0.816 nan 8.310 nan 0.000 0.494 48 A N 3.651 126.524 122.820 0.088 0.000 3.884 48 A HA 0.932 5.250 4.320 -0.004 0.000 0.170 48 A C -0.175 177.477 177.584 0.113 0.000 0.825 48 A CA -0.551 51.542 52.037 0.094 0.000 0.978 48 A CB 0.638 19.696 19.000 0.097 0.000 1.566 48 A HN 0.609 nan 8.150 nan 0.000 0.770 49 S N -1.505 114.274 115.700 0.133 0.000 2.588 49 S HA 0.451 4.919 4.470 -0.004 0.000 0.275 49 S C 0.689 175.417 174.600 0.213 0.000 1.130 49 S CA 0.013 58.310 58.200 0.161 0.000 0.855 49 S CB 1.847 65.124 63.200 0.128 0.000 1.116 49 S HN 0.553 nan 8.310 nan 0.000 0.472 50 S N 1.556 117.427 115.700 0.285 0.000 2.387 50 S HA -0.173 4.295 4.470 -0.004 0.000 0.230 50 S C 2.129 176.918 174.600 0.315 0.000 1.035 50 S CA 1.460 59.887 58.200 0.378 0.000 1.014 50 S CB -0.472 63.026 63.200 0.496 0.000 0.836 50 S HN 0.803 nan 8.310 nan 0.000 0.466 51 A N 1.254 124.223 122.820 0.248 0.000 1.908 51 A HA 0.074 4.391 4.320 -0.004 0.000 0.218 51 A C 2.280 179.976 177.584 0.187 0.000 1.181 51 A CA 1.819 53.983 52.037 0.212 0.000 0.627 51 A CB -0.851 18.242 19.000 0.156 0.000 0.818 51 A HN 0.551 nan 8.150 nan 0.000 0.445 52 A N -1.781 121.134 122.820 0.158 0.000 1.997 52 A HA 0.190 4.508 4.320 -0.004 0.000 0.212 52 A C 2.078 179.734 177.584 0.120 0.000 1.178 52 A CA 1.132 53.245 52.037 0.126 0.000 0.698 52 A CB -0.432 18.628 19.000 0.101 0.000 0.842 52 A HN 0.429 nan 8.150 nan 0.000 0.458 53 M N 1.098 120.779 119.600 0.135 0.000 2.163 53 M HA -0.203 4.275 4.480 -0.004 0.000 0.258 53 M C 2.313 178.647 176.300 0.057 0.000 1.071 53 M CA 2.824 58.183 55.300 0.098 0.000 1.093 53 M CB -1.084 31.597 32.600 0.135 0.000 1.285 53 M HN 0.599 nan 8.290 nan 0.000 0.420 54 T N -1.765 112.853 114.554 0.106 0.000 3.055 54 T HA 0.164 4.512 4.350 -0.004 0.000 0.265 54 T C 1.800 176.604 174.700 0.174 0.000 1.111 54 T CA 1.045 63.207 62.100 0.104 0.000 1.118 54 T CB -0.536 68.484 68.868 0.253 0.000 0.909 54 T HN 0.412 nan 8.240 nan 0.000 0.501 55 A N 2.212 125.135 122.820 0.172 0.000 1.877 55 A HA -0.036 4.282 4.320 -0.004 0.000 0.216 55 A C 2.627 180.269 177.584 0.096 0.000 1.186 55 A CA 2.127 54.251 52.037 0.144 0.000 0.620 55 A CB -1.465 17.610 19.000 0.125 0.000 0.822 55 A HN 0.601 nan 8.150 nan 0.000 0.443 56 T N 0.093 114.688 114.554 0.067 0.000 2.867 56 T HA -0.051 4.297 4.350 -0.004 0.000 0.268 56 T C 1.808 176.512 174.700 0.006 0.000 1.057 56 T CA 1.141 63.265 62.100 0.039 0.000 1.136 56 T CB -0.324 68.565 68.868 0.035 0.000 0.874 56 T HN 0.340 nan 8.240 nan 0.000 0.466 57 L N 0.852 122.052 121.223 -0.038 0.000 2.093 57 L HA -0.061 4.277 4.340 -0.004 0.000 0.208 57 L C 2.713 179.483 176.870 -0.167 0.000 1.085 57 L CA 1.473 56.221 54.840 -0.154 0.000 0.755 57 L CB -0.305 41.580 42.059 -0.289 0.000 0.904 57 L HN 0.199 nan 8.230 nan 0.000 0.435 58 K N 0.190 120.574 120.400 -0.026 0.000 2.057 58 K HA -0.239 4.079 4.320 -0.004 0.000 0.207 58 K C 2.089 178.761 176.600 0.119 0.000 1.049 58 K CA 1.426 57.786 56.287 0.122 0.000 0.931 58 K CB -0.044 32.595 32.500 0.232 0.000 0.714 58 K HN 0.237 nan 8.250 nan 0.000 0.440 59 K N 0.202 120.651 120.400 0.081 0.000 2.074 59 K HA -0.119 4.198 4.320 -0.004 0.000 0.209 59 K C 2.172 178.809 176.600 0.061 0.000 1.048 59 K CA 2.003 58.330 56.287 0.068 0.000 0.926 59 K CB -0.013 32.518 32.500 0.052 0.000 0.713 59 K HN 0.148 nan 8.250 nan 0.000 0.444 60 S N -0.317 115.415 115.700 0.053 0.000 2.387 60 S HA -0.079 4.389 4.470 -0.004 0.000 0.221 60 S C 1.679 176.343 174.600 0.107 0.000 1.041 60 S CA 0.426 58.662 58.200 0.061 0.000 0.959 60 S CB -0.350 62.876 63.200 0.043 0.000 0.843 60 S HN 0.331 nan 8.310 nan 0.000 0.488 61 Y N 2.580 122.871 120.300 -0.014 0.000 2.224 61 Y HA -0.153 4.395 4.550 -0.003 0.000 0.289 61 Y C 1.466 177.424 175.900 0.097 0.000 1.146 61 Y CA 1.548 59.689 58.100 0.068 0.000 1.182 61 Y CB -0.093 38.263 38.460 -0.173 0.000 0.983 61 Y HN 0.162 nan 8.280 nan 0.000 0.524 62 D N -0.474 120.088 120.400 0.269 0.000 2.323 62 D HA -0.000 4.638 4.640 -0.004 0.000 0.209 62 D C 1.268 177.587 176.300 0.032 0.000 0.973 62 D CA 0.839 54.949 54.000 0.184 0.000 0.874 62 D CB -0.054 40.875 40.800 0.216 0.000 0.930 62 D HN 0.366 nan 8.370 nan 0.000 0.521 63 R N 0.613 121.115 120.500 0.003 0.000 2.507 63 R HA 0.120 4.458 4.340 -0.004 0.000 0.298 63 R C -0.020 176.202 176.300 -0.130 0.000 0.999 63 R CA -0.300 55.771 56.100 -0.049 0.000 1.082 63 R CB 0.465 30.758 30.300 -0.012 0.000 1.246 63 R HN -0.200 nan 8.270 nan 0.000 0.553 64 K N 1.556 121.803 120.400 -0.254 0.000 3.311 64 K HA -0.215 4.102 4.320 -0.004 0.000 0.270 64 K C -0.825 175.628 176.600 -0.246 0.000 0.927 64 K CA 1.193 57.139 56.287 -0.568 0.000 0.706 64 K CB -1.107 31.002 32.500 -0.653 0.000 1.418 64 K HN 0.355 nan 8.250 nan 0.000 0.459 65 K N 0.905 121.305 120.400 0.000 0.000 2.123 65 K HA 0.345 4.663 4.320 -0.004 0.000 0.259 65 K C -2.195 174.508 176.600 0.172 0.000 0.960 65 K CA -1.950 54.378 56.287 0.069 0.000 0.872 65 K CB 1.275 33.797 32.500 0.037 0.000 1.079 65 K HN -0.069 nan 8.250 nan 0.000 0.440 66 P HA 0.136 nan 4.420 nan 0.000 0.271 66 P C -0.827 176.505 177.300 0.053 0.000 1.220 66 P CA 0.129 63.283 63.100 0.090 0.000 0.768 66 P CB 0.601 32.347 31.700 0.077 0.000 0.848 67 I N 2.940 123.517 120.570 0.011 0.000 2.722 67 I HA 0.379 4.546 4.170 -0.004 0.000 0.292 67 I C -1.626 174.470 176.117 -0.035 0.000 1.267 67 I CA -1.215 60.085 61.300 -0.001 0.000 1.036 67 I CB 1.682 39.669 38.000 -0.023 0.000 1.281 67 I HN 0.044 nan 8.210 nan 0.000 0.423 68 I N 8.163 128.733 120.570 0.001 0.000 2.389 68 I HA 0.506 4.674 4.170 -0.004 0.000 0.288 68 I C -0.401 175.693 176.117 -0.037 0.000 0.999 68 I CA -0.367 60.911 61.300 -0.037 0.000 1.129 68 I CB 1.603 39.585 38.000 -0.029 0.000 1.288 68 I HN 0.406 nan 8.210 nan 0.000 0.444 69 I N 1.142 121.662 120.570 -0.083 0.000 2.646 69 I HA 0.619 4.787 4.170 -0.004 0.000 0.299 69 I C 0.102 176.192 176.117 -0.045 0.000 1.036 69 I CA -0.656 60.601 61.300 -0.071 0.000 1.074 69 I CB 2.299 40.212 38.000 -0.145 0.000 1.258 69 I HN 0.573 nan 8.210 nan 0.000 0.430 70 T N 2.662 117.231 114.554 0.026 0.000 2.933 70 T HA 0.434 4.781 4.350 -0.004 0.000 0.263 70 T C 0.499 175.285 174.700 0.143 0.000 0.925 70 T CA -0.390 61.768 62.100 0.096 0.000 1.156 70 T CB -0.753 68.198 68.868 0.138 0.000 0.916 70 T HN 0.923 nan 8.240 nan 0.000 0.601 71 G N 2.465 111.299 108.800 0.057 0.000 2.462 71 G HA2 0.687 4.645 3.960 -0.004 0.000 0.319 71 G HA3 0.687 4.645 3.960 -0.004 0.000 0.319 71 G C -1.017 174.042 174.900 0.265 0.000 1.171 71 G CA -1.492 43.587 45.100 -0.035 0.000 0.920 71 G HN 0.924 nan 8.290 nan 0.000 0.499 72 W N -1.181 120.084 121.300 -0.058 0.000 3.248 72 W HA 0.655 5.313 4.660 -0.003 0.000 0.311 72 W C -1.130 175.431 176.519 0.070 0.000 1.258 72 W CA -1.173 56.180 57.345 0.012 0.000 1.191 72 W CB 1.156 30.469 29.460 -0.245 0.000 1.389 72 W HN 0.624 nan 8.180 nan 0.000 0.561 73 T N 4.171 118.918 114.554 0.320 0.000 2.829 73 T HA 0.566 4.914 4.350 -0.004 0.000 0.280 73 T C -2.591 172.359 174.700 0.417 0.000 0.999 73 T CA -1.907 60.272 62.100 0.132 0.000 0.983 73 T CB 1.262 70.070 68.868 -0.101 0.000 0.968 73 T HN 0.317 nan 8.240 nan 0.000 0.446 74 P HA 0.334 nan 4.420 nan 0.000 0.285 74 P C -1.128 176.284 177.300 0.187 0.000 1.259 74 P CA -0.208 62.979 63.100 0.145 0.000 0.794 74 P CB 0.702 32.441 31.700 0.065 0.000 0.940 75 H N 2.966 121.972 119.070 -0.107 0.000 3.046 75 H HA 0.122 4.675 4.556 -0.004 0.000 0.361 75 H C 0.451 175.711 175.328 -0.114 0.000 1.235 75 H CA -0.572 55.341 56.048 -0.226 0.000 1.146 75 H CB 1.447 30.786 29.762 -0.705 0.000 1.859 75 H HN 0.551 nan 8.280 nan 0.000 0.548 76 W N 4.468 125.658 121.300 -0.183 0.000 2.584 76 W HA -0.050 4.608 4.660 -0.005 0.000 0.264 76 W C 1.431 178.006 176.519 0.094 0.000 1.264 76 W CA 0.794 58.113 57.345 -0.043 0.000 1.306 76 W CB -0.500 28.892 29.460 -0.113 0.000 1.110 76 W HN 0.512 nan 8.180 nan 0.000 0.606 77 M N -0.428 118.975 119.600 -0.329 0.000 2.279 77 M HA -0.035 4.443 4.480 -0.004 0.000 0.264 77 M C 1.130 177.374 176.300 -0.093 0.000 1.062 77 M CA 1.620 56.727 55.300 -0.322 0.000 1.099 77 M CB -1.571 30.635 32.600 -0.657 0.000 1.394 77 M HN -0.187 nan 8.290 nan 0.000 0.426 78 F N 1.658 121.512 119.950 -0.160 0.000 2.772 78 F HA 0.039 4.564 4.527 -0.004 0.000 0.302 78 F C 1.180 176.941 175.800 -0.064 0.000 1.225 78 F CA 0.356 58.278 58.000 -0.130 0.000 1.429 78 F CB -0.016 38.890 39.000 -0.156 0.000 1.104 78 F HN 0.278 nan 8.300 nan 0.000 0.550 79 S N -2.006 113.739 115.700 0.075 0.000 2.692 79 S HA 0.080 4.548 4.470 -0.004 0.000 0.269 79 S C 1.650 176.205 174.600 -0.074 0.000 1.080 79 S CA -0.388 57.834 58.200 0.038 0.000 1.058 79 S CB 0.266 63.519 63.200 0.088 0.000 0.982 79 S HN 0.157 nan 8.310 nan 0.000 0.534 80 R N 1.044 121.444 120.500 -0.166 0.000 2.119 80 R HA 0.207 4.545 4.340 -0.004 0.000 0.222 80 R C -0.578 175.187 176.300 -0.892 0.000 1.088 80 R CA 1.137 56.903 56.100 -0.557 0.000 0.984 80 R CB 0.001 29.836 30.300 -0.775 0.000 0.884 80 R HN 0.429 nan 8.270 nan 0.000 0.447 81 Y N -0.920 119.167 120.300 -0.356 0.000 2.576 81 Y HA 0.431 4.979 4.550 -0.004 0.000 0.346 81 Y C -0.542 175.145 175.900 -0.356 0.000 1.018 81 Y CA -1.583 56.123 58.100 -0.657 0.000 1.050 81 Y CB 1.332 38.887 38.460 -1.509 0.000 1.280 81 Y HN -0.318 nan 8.280 nan 0.000 0.474 82 K N 3.063 123.486 120.400 0.039 0.000 2.284 82 K HA 0.570 4.888 4.320 -0.004 0.000 0.287 82 K C -1.243 175.307 176.600 -0.083 0.000 1.081 82 K CA -0.053 56.245 56.287 0.019 0.000 0.910 82 K CB 0.335 32.906 32.500 0.118 0.000 1.088 82 K HN 0.467 nan 8.250 nan 0.000 0.478 83 L N 2.820 123.825 121.223 -0.362 0.000 2.350 83 L HA 0.563 4.900 4.340 -0.004 0.000 0.260 83 L C -0.612 175.980 176.870 -0.464 0.000 1.015 83 L CA -1.137 53.350 54.840 -0.588 0.000 0.821 83 L CB 2.048 43.453 42.059 -1.090 0.000 1.370 83 L HN 0.613 nan 8.230 nan 0.000 0.416 84 K N 0.236 120.431 120.400 -0.343 0.000 2.498 84 K HA 0.513 4.831 4.320 -0.004 0.000 0.254 84 K C -1.794 174.740 176.600 -0.110 0.000 0.933 84 K CA -0.894 55.316 56.287 -0.128 0.000 0.806 84 K CB 1.864 34.322 32.500 -0.070 0.000 1.301 84 K HN 0.211 nan 8.250 nan 0.000 0.432 85 Y N 1.667 121.991 120.300 0.040 0.000 2.336 85 Y HA 0.231 4.779 4.550 -0.004 0.000 0.331 85 Y C 0.394 176.245 175.900 -0.083 0.000 1.211 85 Y CA -0.536 57.544 58.100 -0.033 0.000 1.346 85 Y CB 0.873 39.312 38.460 -0.035 0.000 1.271 85 Y HN 0.368 nan 8.280 nan 0.000 0.538 86 L N 4.093 125.354 121.223 0.063 0.000 2.290 86 L HA 0.204 4.542 4.340 -0.004 0.000 0.284 86 L C -0.011 176.822 176.870 -0.061 0.000 1.078 86 L CA -0.820 53.994 54.840 -0.044 0.000 0.815 86 L CB 0.316 42.298 42.059 -0.129 0.000 1.162 86 L HN 0.568 nan 8.230 nan 0.000 0.435 87 D N 1.946 122.321 120.400 -0.041 0.000 2.429 87 D HA -0.050 4.588 4.640 -0.004 0.000 0.233 87 D C -0.271 176.004 176.300 -0.041 0.000 1.202 87 D CA 0.700 54.682 54.000 -0.030 0.000 0.879 87 D CB 0.720 41.516 40.800 -0.005 0.000 1.212 87 D HN 0.409 nan 8.370 nan 0.000 0.465 88 D N 0.289 120.693 120.400 0.007 0.000 2.358 88 D HA 0.195 4.833 4.640 -0.004 0.000 0.253 88 D C -1.789 174.590 176.300 0.132 0.000 1.288 88 D CA -1.536 52.521 54.000 0.095 0.000 0.950 88 D CB 1.425 42.271 40.800 0.076 0.000 1.197 88 D HN -0.013 nan 8.370 nan 0.000 0.550 89 P HA 0.014 nan 4.420 nan 0.000 0.216 89 P C 0.248 177.597 177.300 0.081 0.000 1.156 89 P CA 0.362 63.530 63.100 0.113 0.000 0.855 89 P CB 0.456 32.221 31.700 0.109 0.000 0.786 90 K N 1.107 121.557 120.400 0.082 0.000 3.006 90 K HA 0.115 4.433 4.320 -0.004 0.000 0.265 90 K C 0.059 176.678 176.600 0.032 0.000 1.279 90 K CA -0.119 56.114 56.287 -0.091 0.000 1.229 90 K CB -0.626 31.577 32.500 -0.495 0.000 1.555 90 K HN 0.215 nan 8.250 nan 0.000 0.300 91 Q N 0.658 120.506 119.800 0.080 0.000 3.178 91 Q HA -0.142 4.196 4.340 -0.004 0.000 0.340 91 Q C 0.353 176.413 176.000 0.099 0.000 1.183 91 Q CA 0.055 55.924 55.803 0.111 0.000 1.188 91 Q CB 0.021 28.794 28.738 0.060 0.000 1.043 91 Q HN 0.359 nan 8.270 nan 0.000 0.438 92 S N 1.357 117.165 115.700 0.180 0.000 2.421 92 S HA -0.045 4.423 4.470 -0.004 0.000 0.224 92 S C 0.914 175.483 174.600 -0.052 0.000 1.035 92 S CA 0.423 58.653 58.200 0.051 0.000 0.953 92 S CB 0.117 63.370 63.200 0.088 0.000 0.810 92 S HN 0.623 nan 8.310 nan 0.000 0.497 93 Y N 2.055 122.363 120.300 0.014 0.000 2.457 93 Y HA 0.274 4.821 4.550 -0.004 0.000 0.292 93 Y C 1.656 177.545 175.900 -0.019 0.000 1.125 93 Y CA 0.418 58.508 58.100 -0.018 0.000 1.254 93 Y CB -0.333 38.103 38.460 -0.041 0.000 1.012 93 Y HN 0.381 nan 8.280 nan 0.000 0.555 94 G N -0.186 108.687 108.800 0.121 0.000 2.781 94 G HA2 -0.173 3.785 3.960 -0.004 0.000 0.683 94 G HA3 -0.173 3.785 3.960 -0.004 0.000 0.683 94 G C 0.299 175.238 174.900 0.065 0.000 1.390 94 G CA -0.029 45.114 45.100 0.071 0.000 0.850 94 G HN 0.192 nan 8.290 nan 0.000 0.557 95 S N -0.970 114.753 115.700 0.038 0.000 2.911 95 S HA 0.552 5.020 4.470 -0.004 0.000 0.261 95 S C 1.075 175.684 174.600 0.015 0.000 1.021 95 S CA 1.262 59.469 58.200 0.012 0.000 1.222 95 S CB -0.077 63.118 63.200 -0.007 0.000 1.171 95 S HN 2.201 nan 8.310 nan 0.000 0.669 96 A N 1.686 124.525 122.820 0.032 0.000 3.106 96 A HA 0.528 4.845 4.320 -0.004 0.000 0.306 96 A C -0.070 177.544 177.584 0.051 0.000 1.192 96 A CA -0.320 51.737 52.037 0.033 0.000 0.994 96 A CB 0.095 19.114 19.000 0.033 0.000 1.107 96 A HN 0.318 nan 8.150 nan 0.000 0.585 97 E N 1.185 121.419 120.200 0.056 0.000 2.319 97 E HA 0.504 4.852 4.350 -0.004 0.000 0.268 97 E C -0.395 176.222 176.600 0.027 0.000 1.050 97 E CA 0.052 56.501 56.400 0.082 0.000 0.878 97 E CB 0.970 30.762 29.700 0.152 0.000 1.066 97 E HN 0.678 nan 8.360 nan 0.000 0.406 98 E N 1.064 121.280 120.200 0.028 0.000 2.352 98 E HA 0.427 4.774 4.350 -0.004 0.000 0.280 98 E C -0.505 176.030 176.600 -0.109 0.000 0.930 98 E CA -0.521 55.842 56.400 -0.062 0.000 0.765 98 E CB 1.377 31.093 29.700 0.026 0.000 1.219 98 E HN 0.264 nan 8.360 nan 0.000 0.434 99 I N 1.334 121.679 120.570 -0.375 0.000 2.532 99 I HA 0.416 4.584 4.170 -0.004 0.000 0.292 99 I C -0.153 175.911 176.117 -0.089 0.000 1.014 99 I CA -0.367 60.720 61.300 -0.355 0.000 1.340 99 I CB 0.475 38.146 38.000 -0.548 0.000 1.422 99 I HN 0.481 nan 8.210 nan 0.000 0.528 100 H N 1.151 120.215 119.070 -0.010 0.000 2.980 100 H HA 0.451 5.004 4.556 -0.004 0.000 0.367 100 H C -1.107 174.237 175.328 0.026 0.000 1.206 100 H CA -0.480 55.593 56.048 0.042 0.000 1.126 100 H CB 2.218 32.038 29.762 0.097 0.000 1.838 100 H HN 0.495 nan 8.280 nan 0.000 0.552 101 T N 3.209 117.837 114.554 0.124 0.000 2.770 101 T HA 0.507 4.855 4.350 -0.004 0.000 0.283 101 T C -0.495 174.212 174.700 0.011 0.000 0.988 101 T CA -0.617 61.484 62.100 0.001 0.000 0.957 101 T CB -0.153 68.668 68.868 -0.078 0.000 0.930 101 T HN 0.435 nan 8.240 nan 0.000 0.443 102 I N 0.523 121.061 120.570 -0.053 0.000 2.608 102 I HA 0.847 5.015 4.170 -0.004 0.000 0.295 102 I C 0.091 176.125 176.117 -0.138 0.000 1.049 102 I CA -0.831 60.441 61.300 -0.046 0.000 1.063 102 I CB 2.256 40.288 38.000 0.053 0.000 1.248 102 I HN 0.574 nan 8.210 nan 0.000 0.424 103 T N 1.527 116.007 114.554 -0.124 0.000 2.930 103 T HA 0.687 5.035 4.350 -0.004 0.000 0.290 103 T C 0.002 174.636 174.700 -0.110 0.000 1.052 103 T CA -1.076 60.878 62.100 -0.243 0.000 1.017 103 T CB 1.466 70.127 68.868 -0.346 0.000 1.137 103 T HN 0.979 nan 8.240 nan 0.000 0.511 104 R N 0.981 121.390 120.500 -0.152 0.000 2.774 104 R HA 0.400 4.737 4.340 -0.004 0.000 0.269 104 R C -0.254 176.082 176.300 0.059 0.000 1.068 104 R CA -0.903 55.181 56.100 -0.025 0.000 1.180 104 R CB 0.251 30.524 30.300 -0.046 0.000 1.077 104 R HN 0.336 nan 8.270 nan 0.000 0.513 105 K N 0.662 121.104 120.400 0.070 0.000 2.448 105 K HA 0.073 4.391 4.320 -0.004 0.000 0.278 105 K C 0.850 177.505 176.600 0.092 0.000 1.009 105 K CA 1.143 57.475 56.287 0.077 0.000 0.995 105 K CB 0.716 33.255 32.500 0.065 0.000 0.917 105 K HN 0.971 nan 8.250 nan 0.000 0.481 106 G N 2.782 111.635 108.800 0.089 0.000 2.143 106 G HA2 -0.305 3.653 3.960 -0.004 0.000 0.248 106 G HA3 -0.305 3.653 3.960 -0.004 0.000 0.248 106 G C 0.549 175.514 174.900 0.109 0.000 0.991 106 G CA 0.359 45.505 45.100 0.075 0.000 0.689 106 G HN 0.610 nan 8.290 nan 0.000 0.522 107 F N 1.667 121.611 119.950 -0.011 0.000 2.187 107 F HA 0.160 4.684 4.527 -0.005 0.000 0.295 107 F C 2.317 178.111 175.800 -0.010 0.000 1.091 107 F CA 1.843 59.836 58.000 -0.013 0.000 1.308 107 F CB -0.117 38.869 39.000 -0.023 0.000 1.030 107 F HN 0.141 nan 8.300 nan 0.000 0.487 108 S N -0.017 115.675 115.700 -0.013 0.000 2.584 108 S HA -0.125 4.343 4.470 -0.004 0.000 0.240 108 S C 1.824 176.332 174.600 -0.154 0.000 0.975 108 S CA 0.926 59.068 58.200 -0.095 0.000 0.949 108 S CB -0.258 62.946 63.200 0.007 0.000 0.761 108 S HN 0.420 nan 8.310 nan 0.000 0.536 109 K N 0.256 120.565 120.400 -0.151 0.000 2.493 109 K HA 0.144 4.462 4.320 -0.004 0.000 0.201 109 K C 1.310 177.842 176.600 -0.113 0.000 1.355 109 K CA 0.107 56.333 56.287 -0.101 0.000 0.953 109 K CB 0.251 32.721 32.500 -0.049 0.000 1.316 109 K HN 0.176 nan 8.250 nan 0.000 0.522 110 E N 1.149 121.271 120.200 -0.130 0.000 2.026 110 E HA -0.207 4.141 4.350 -0.004 0.000 0.206 110 E C 0.098 176.588 176.600 -0.183 0.000 1.028 110 E CA 1.366 57.688 56.400 -0.130 0.000 0.845 110 E CB 0.029 29.667 29.700 -0.103 0.000 0.772 110 E HN 0.277 nan 8.360 nan 0.000 0.462 111 Q N 0.518 120.104 119.800 -0.356 0.000 2.644 111 Q HA 0.142 4.480 4.340 -0.004 0.000 0.245 111 Q C -2.067 173.725 176.000 -0.346 0.000 1.064 111 Q CA -1.445 54.166 55.803 -0.321 0.000 0.860 111 Q CB 1.475 30.018 28.738 -0.324 0.000 1.145 111 Q HN 0.152 nan 8.270 nan 0.000 0.515 112 P HA -0.209 nan 4.420 nan 0.000 0.223 112 P C 0.616 177.870 177.300 -0.077 0.000 1.151 112 P CA 1.062 64.083 63.100 -0.132 0.000 0.787 112 P CB 0.414 32.067 31.700 -0.078 0.000 0.788 113 N N 0.638 119.314 118.700 -0.040 0.000 2.062 113 N HA -0.142 4.596 4.740 -0.004 0.000 0.191 113 N C 1.814 177.345 175.510 0.036 0.000 1.042 113 N CA 1.677 54.748 53.050 0.035 0.000 0.845 113 N CB -0.292 38.261 38.487 0.110 0.000 1.024 113 N HN -0.027 nan 8.380 nan 0.000 0.424 114 A N 0.996 123.829 122.820 0.020 0.000 1.902 114 A HA 0.040 4.358 4.320 -0.004 0.000 0.217 114 A C 2.312 179.913 177.584 0.028 0.000 1.181 114 A CA 1.827 53.839 52.037 -0.043 0.000 0.623 114 A CB -0.946 18.032 19.000 -0.037 0.000 0.818 114 A HN 0.485 nan 8.150 nan 0.000 0.443 115 A N -0.918 121.913 122.820 0.018 0.000 2.125 115 A HA -0.093 4.225 4.320 -0.004 0.000 0.219 115 A C 2.021 179.632 177.584 0.044 0.000 1.156 115 A CA 1.792 53.903 52.037 0.124 0.000 0.671 115 A CB -0.337 18.695 19.000 0.052 0.000 0.794 115 A HN 0.538 nan 8.150 nan 0.000 0.459 116 K N -0.894 119.513 120.400 0.011 0.000 2.323 116 K HA 0.244 4.562 4.320 -0.004 0.000 0.197 116 K C 1.722 178.333 176.600 0.018 0.000 1.043 116 K CA 0.178 56.474 56.287 0.014 0.000 0.997 116 K CB -0.096 32.411 32.500 0.013 0.000 0.807 116 K HN 0.485 nan 8.250 nan 0.000 0.497 117 L N 0.788 122.015 121.223 0.007 0.000 2.005 117 L HA -0.171 4.167 4.340 -0.004 0.000 0.207 117 L C 1.615 178.459 176.870 -0.044 0.000 1.072 117 L CA 0.961 55.799 54.840 -0.004 0.000 0.744 117 L CB -0.157 41.875 42.059 -0.044 0.000 0.895 117 L HN 0.124 nan 8.230 nan 0.000 0.433 118 L N -0.108 121.074 121.223 -0.069 0.000 2.081 118 L HA -0.230 4.108 4.340 -0.004 0.000 0.212 118 L C 2.807 179.633 176.870 -0.074 0.000 1.080 118 L CA 2.103 56.871 54.840 -0.120 0.000 0.754 118 L CB -1.379 40.635 42.059 -0.074 0.000 0.893 118 L HN 0.466 nan 8.230 nan 0.000 0.433 119 S N -1.768 113.918 115.700 -0.023 0.000 2.470 119 S HA -0.087 4.381 4.470 -0.004 0.000 0.225 119 S C 1.612 176.208 174.600 -0.006 0.000 1.006 119 S CA 0.217 58.413 58.200 -0.006 0.000 0.934 119 S CB -0.250 62.957 63.200 0.011 0.000 0.778 119 S HN 0.584 nan 8.310 nan 0.000 0.517 120 Q N 0.122 119.919 119.800 -0.005 0.000 2.280 120 Q HA 0.347 4.684 4.340 -0.004 0.000 0.201 120 Q C -0.547 175.413 176.000 -0.067 0.000 0.890 120 Q CA -0.397 55.411 55.803 0.009 0.000 0.947 120 Q CB 0.067 28.843 28.738 0.064 0.000 1.081 120 Q HN 0.648 nan 8.270 nan 0.000 0.502 121 F N 2.528 122.247 119.950 -0.384 0.000 2.490 121 F HA 0.165 4.691 4.527 -0.001 0.000 0.357 121 F C -0.291 175.225 175.800 -0.474 0.000 1.166 121 F CA 0.110 57.624 58.000 -0.811 0.000 1.116 121 F CB 0.120 38.579 39.000 -0.901 0.000 1.171 121 F HN -0.291 nan 8.300 nan 0.000 0.576 122 K N 6.629 126.636 120.400 -0.655 0.000 2.371 122 K HA 0.491 4.808 4.320 -0.004 0.000 0.251 122 K C -1.507 175.041 176.600 -0.087 0.000 0.934 122 K CA -0.758 55.341 56.287 -0.313 0.000 0.798 122 K CB 2.324 34.792 32.500 -0.053 0.000 1.204 122 K HN 0.654 nan 8.250 nan 0.000 0.427 123 W N -0.143 120.971 121.300 -0.310 0.000 3.064 123 W HA 0.332 4.990 4.660 -0.003 0.000 0.328 123 W C -1.351 175.121 176.519 -0.079 0.000 1.210 123 W CA -0.800 56.477 57.345 -0.112 0.000 1.178 123 W CB -0.592 28.862 29.460 -0.010 0.000 1.416 123 W HN 0.608 nan 8.180 nan 0.000 0.568 124 T N -1.742 112.719 114.554 -0.156 0.000 2.919 124 T HA 0.323 4.671 4.350 -0.004 0.000 0.282 124 T C 0.624 175.085 174.700 -0.398 0.000 1.020 124 T CA -0.057 61.910 62.100 -0.221 0.000 0.994 124 T CB 2.364 71.180 68.868 -0.088 0.000 1.180 124 T HN 0.705 nan 8.240 nan 0.000 0.566 125 Q N -0.000 119.650 119.800 -0.250 0.000 2.083 125 Q HA -0.118 4.219 4.340 -0.004 0.000 0.198 125 Q C 1.587 177.458 176.000 -0.215 0.000 0.969 125 Q CA 1.941 57.603 55.803 -0.235 0.000 0.838 125 Q CB -0.158 28.501 28.738 -0.131 0.000 0.900 125 Q HN 0.859 nan 8.270 nan 0.000 0.436 126 D N -0.432 119.881 120.400 -0.145 0.000 2.234 126 D HA -0.158 4.479 4.640 -0.004 0.000 0.205 126 D C 1.174 177.420 176.300 -0.089 0.000 0.962 126 D CA 0.910 54.858 54.000 -0.086 0.000 0.855 126 D CB -0.292 40.491 40.800 -0.030 0.000 0.951 126 D HN 0.362 nan 8.370 nan 0.000 0.500 127 E N -0.322 119.807 120.200 -0.117 0.000 2.150 127 E HA -0.082 4.266 4.350 -0.004 0.000 0.193 127 E C 2.075 178.515 176.600 -0.266 0.000 0.985 127 E CA 0.616 57.004 56.400 -0.019 0.000 0.814 127 E CB -0.146 29.627 29.700 0.122 0.000 0.752 127 E HN 0.339 nan 8.360 nan 0.000 0.466 128 M N 0.107 119.309 119.600 -0.662 0.000 2.098 128 M HA -0.046 4.432 4.480 -0.004 0.000 0.262 128 M C 2.259 178.409 176.300 -0.249 0.000 1.072 128 M CA 1.985 56.837 55.300 -0.746 0.000 1.133 128 M CB -0.341 31.638 32.600 -1.035 0.000 1.344 128 M HN 0.146 nan 8.290 nan 0.000 0.414 129 G N 0.431 109.128 108.800 -0.172 0.000 2.503 129 G HA2 -0.324 3.634 3.960 -0.004 0.000 0.221 129 G HA3 -0.324 3.634 3.960 -0.004 0.000 0.221 129 G C 1.261 176.156 174.900 -0.009 0.000 1.131 129 G CA 1.364 46.443 45.100 -0.036 0.000 0.756 129 G HN 0.740 nan 8.290 nan 0.000 0.572 130 E N -0.096 120.090 120.200 -0.024 0.000 2.136 130 E HA -0.207 4.141 4.350 -0.004 0.000 0.202 130 E C 2.347 178.951 176.600 0.006 0.000 1.019 130 E CA 1.345 57.754 56.400 0.015 0.000 0.819 130 E CB -0.205 29.540 29.700 0.073 0.000 0.739 130 E HN 0.584 nan 8.360 nan 0.000 0.458 131 I N -0.221 120.330 120.570 -0.031 0.000 2.584 131 I HA -0.153 4.015 4.170 -0.004 0.000 0.255 131 I C 2.395 178.519 176.117 0.012 0.000 1.145 131 I CA 0.224 61.521 61.300 -0.004 0.000 1.462 131 I CB -0.035 37.962 38.000 -0.006 0.000 1.102 131 I HN 0.254 nan 8.210 nan 0.000 0.433 132 M N 0.543 120.159 119.600 0.026 0.000 2.349 132 M HA -0.007 4.471 4.480 -0.004 0.000 0.266 132 M C 2.228 178.481 176.300 -0.078 0.000 1.076 132 M CA 1.634 56.953 55.300 0.031 0.000 1.126 132 M CB -0.414 32.270 32.600 0.140 0.000 1.392 132 M HN 0.144 nan 8.290 nan 0.000 0.440 133 I N -0.660 119.886 120.570 -0.039 0.000 2.315 133 I HA -0.289 3.879 4.170 -0.004 0.000 0.248 133 I C 2.175 178.203 176.117 -0.149 0.000 1.117 133 I CA 0.873 62.111 61.300 -0.104 0.000 1.404 133 I CB -0.531 37.461 38.000 -0.013 0.000 1.071 133 I HN 0.134 nan 8.210 nan 0.000 0.419 134 K N 0.798 121.149 120.400 -0.083 0.000 2.062 134 K HA -0.035 4.283 4.320 -0.004 0.000 0.205 134 K C 2.225 178.770 176.600 -0.093 0.000 1.051 134 K CA 1.037 57.283 56.287 -0.069 0.000 0.941 134 K CB -0.326 32.163 32.500 -0.019 0.000 0.719 134 K HN 0.210 nan 8.250 nan 0.000 0.440 135 V N 1.441 121.299 119.914 -0.093 0.000 2.407 135 V HA -0.205 3.912 4.120 -0.004 0.000 0.248 135 V C 2.255 178.240 176.094 -0.182 0.000 1.055 135 V CA 1.857 64.101 62.300 -0.093 0.000 1.049 135 V CB -0.398 31.400 31.823 -0.042 0.000 0.662 135 V HN 0.335 nan 8.190 nan 0.000 0.455 136 E N -0.101 119.894 120.200 -0.341 0.000 2.358 136 E HA -0.131 4.216 4.350 -0.004 0.000 0.195 136 E C 2.082 178.456 176.600 -0.376 0.000 1.010 136 E CA 0.448 56.532 56.400 -0.526 0.000 0.856 136 E CB -0.068 28.900 29.700 -1.220 0.000 0.795 136 E HN 0.488 nan 8.360 nan 0.000 0.504 137 E N -0.141 119.907 120.200 -0.254 0.000 2.097 137 E HA -0.147 4.200 4.350 -0.004 0.000 0.196 137 E C 1.227 177.757 176.600 -0.118 0.000 1.000 137 E CA 1.536 57.840 56.400 -0.160 0.000 0.804 137 E CB -0.220 29.416 29.700 -0.108 0.000 0.740 137 E HN 0.391 nan 8.360 nan 0.000 0.454 138 G N 1.223 109.961 108.800 -0.104 0.000 2.161 138 G HA2 -0.161 3.796 3.960 -0.004 0.000 0.140 138 G HA3 -0.161 3.796 3.960 -0.004 0.000 0.140 138 G C -0.092 174.782 174.900 -0.043 0.000 1.040 138 G CA 0.055 45.113 45.100 -0.069 0.000 0.735 138 G HN 0.207 nan 8.290 nan 0.000 0.496 139 E N 0.303 120.477 120.200 -0.043 0.000 2.369 139 E HA 0.616 4.963 4.350 -0.004 0.000 0.255 139 E C 0.313 176.906 176.600 -0.012 0.000 1.172 139 E CA -0.269 56.118 56.400 -0.022 0.000 0.932 139 E CB 0.581 30.270 29.700 -0.018 0.000 1.040 139 E HN 0.220 nan 8.360 nan 0.000 0.454 140 K N 2.017 122.417 120.400 0.001 0.000 2.164 140 K HA 0.227 4.545 4.320 -0.004 0.000 0.258 140 K C -2.010 174.599 176.600 0.014 0.000 0.951 140 K CA -1.785 54.507 56.287 0.008 0.000 0.844 140 K CB 1.530 34.037 32.500 0.011 0.000 1.099 140 K HN 0.253 nan 8.250 nan 0.000 0.435 141 P HA -0.115 nan 4.420 nan 0.000 0.221 141 P C 0.423 177.735 177.300 0.021 0.000 1.150 141 P CA 0.844 63.952 63.100 0.014 0.000 0.800 141 P CB 0.308 32.008 31.700 -0.001 0.000 0.787 142 A N 0.120 122.953 122.820 0.020 0.000 1.878 142 A HA -0.118 4.200 4.320 -0.004 0.000 0.213 142 A C 2.030 179.638 177.584 0.041 0.000 1.192 142 A CA 1.310 53.364 52.037 0.028 0.000 0.619 142 A CB -0.843 18.170 19.000 0.022 0.000 0.837 142 A HN 0.064 nan 8.150 nan 0.000 0.446 143 K N -0.280 120.141 120.400 0.034 0.000 2.074 143 K HA -0.130 4.188 4.320 -0.004 0.000 0.209 143 K C 1.823 178.454 176.600 0.050 0.000 1.048 143 K CA 1.478 57.787 56.287 0.037 0.000 0.926 143 K CB -0.557 31.958 32.500 0.026 0.000 0.713 143 K HN 0.293 nan 8.250 nan 0.000 0.444 144 V N 0.932 120.878 119.914 0.052 0.000 2.427 144 V HA -0.174 3.943 4.120 -0.004 0.000 0.248 144 V C 2.113 178.276 176.094 0.116 0.000 1.051 144 V CA 1.950 64.292 62.300 0.071 0.000 1.048 144 V CB -0.333 31.520 31.823 0.050 0.000 0.666 144 V HN 0.353 nan 8.190 nan 0.000 0.456 145 A N 0.209 123.095 122.820 0.110 0.000 1.908 145 A HA -0.083 4.235 4.320 -0.004 0.000 0.218 145 A C 2.456 180.139 177.584 0.166 0.000 1.181 145 A CA 2.217 54.347 52.037 0.156 0.000 0.627 145 A CB -1.145 17.922 19.000 0.112 0.000 0.818 145 A HN 0.919 nan 8.150 nan 0.000 0.445 146 A N -0.491 122.394 122.820 0.109 0.000 2.024 146 A HA -0.171 4.146 4.320 -0.004 0.000 0.220 146 A C 1.969 179.604 177.584 0.085 0.000 1.164 146 A CA 1.900 53.989 52.037 0.086 0.000 0.643 146 A CB -0.445 18.590 19.000 0.059 0.000 0.806 146 A HN 0.727 nan 8.150 nan 0.000 0.451 147 E N -1.836 118.426 120.200 0.103 0.000 2.076 147 E HA -0.180 4.168 4.350 -0.004 0.000 0.190 147 E C 1.780 178.453 176.600 0.122 0.000 0.979 147 E CA 0.962 57.417 56.400 0.093 0.000 0.807 147 E CB -0.334 29.418 29.700 0.087 0.000 0.761 147 E HN 0.664 nan 8.360 nan 0.000 0.454 148 Y N 0.188 120.526 120.300 0.062 0.000 2.293 148 Y HA -0.117 4.431 4.550 -0.004 0.000 0.291 148 Y C 1.998 177.935 175.900 0.061 0.000 1.137 148 Y CA 1.113 59.264 58.100 0.084 0.000 1.202 148 Y CB -0.041 38.507 38.460 0.146 0.000 0.990 148 Y HN 0.003 nan 8.280 nan 0.000 0.537 149 V N 0.794 120.761 119.914 0.088 0.000 2.913 149 V HA -0.224 3.894 4.120 -0.004 0.000 0.260 149 V C 1.585 177.636 176.094 -0.071 0.000 1.098 149 V CA 2.109 64.405 62.300 -0.007 0.000 1.121 149 V CB -0.490 31.375 31.823 0.069 0.000 0.714 149 V HN 0.525 nan 8.190 nan 0.000 0.487 150 N N -0.805 117.862 118.700 -0.055 0.000 2.388 150 N HA -0.005 4.733 4.740 -0.004 0.000 0.176 150 N C 1.491 176.941 175.510 -0.100 0.000 1.062 150 N CA 0.331 53.345 53.050 -0.060 0.000 0.895 150 N CB 0.534 39.007 38.487 -0.024 0.000 1.018 150 N HN 0.404 nan 8.380 nan 0.000 0.456 151 K N 0.454 120.764 120.400 -0.150 0.000 2.103 151 K HA 0.083 4.401 4.320 -0.004 0.000 0.215 151 K C 0.211 176.660 176.600 -0.253 0.000 1.027 151 K CA 0.430 56.604 56.287 -0.188 0.000 0.953 151 K CB -0.392 32.001 32.500 -0.179 0.000 0.904 151 K HN 0.064 nan 8.250 nan 0.000 0.454 152 H N 0.978 119.802 119.070 -0.410 0.000 3.286 152 H HA -0.026 4.527 4.556 -0.004 0.000 0.245 152 H C -0.117 174.953 175.328 -0.429 0.000 0.932 152 H CA 0.542 56.312 56.048 -0.464 0.000 1.407 152 H CB 0.224 29.561 29.762 -0.708 0.000 1.540 152 H HN 0.180 nan 8.280 nan 0.000 0.516 153 K N 2.154 122.466 120.400 -0.148 0.000 2.483 153 K HA 0.004 4.322 4.320 -0.004 0.000 0.206 153 K C 0.120 176.643 176.600 -0.129 0.000 1.086 153 K CA 0.171 56.369 56.287 -0.149 0.000 1.052 153 K CB 0.897 33.334 32.500 -0.105 0.000 0.904 153 K HN 0.588 nan 8.250 nan 0.000 0.557 154 D N -0.267 120.058 120.400 -0.126 0.000 2.503 154 D HA -0.056 4.582 4.640 -0.004 0.000 0.218 154 D C 1.349 177.544 176.300 -0.175 0.000 1.183 154 D CA -0.097 53.835 54.000 -0.113 0.000 0.827 154 D CB 0.335 41.099 40.800 -0.061 0.000 1.034 154 D HN -0.003 nan 8.370 nan 0.000 0.510 155 Q N -0.015 119.594 119.800 -0.319 0.000 2.123 155 Q HA 0.038 4.376 4.340 -0.004 0.000 0.196 155 Q C 1.490 177.050 176.000 -0.733 0.000 0.958 155 Q CA 0.522 55.990 55.803 -0.558 0.000 0.841 155 Q CB 0.129 28.367 28.738 -0.834 0.000 0.915 155 Q HN 0.113 nan 8.270 nan 0.000 0.455 156 I N 1.205 121.394 120.570 -0.635 0.000 2.163 156 I HA -0.248 3.920 4.170 -0.004 0.000 0.243 156 I C 2.289 178.358 176.117 -0.080 0.000 1.085 156 I CA 1.560 62.646 61.300 -0.356 0.000 1.347 156 I CB -0.755 37.124 38.000 -0.201 0.000 1.044 156 I HN 0.225 nan 8.210 nan 0.000 0.408 157 A N -0.879 121.886 122.820 -0.091 0.000 2.076 157 A HA -0.242 4.076 4.320 -0.004 0.000 0.220 157 A C 2.334 179.930 177.584 0.020 0.000 1.160 157 A CA 1.932 53.957 52.037 -0.019 0.000 0.653 157 A CB -0.567 18.413 19.000 -0.033 0.000 0.801 157 A HN 0.532 nan 8.150 nan 0.000 0.455 158 E N -1.662 118.544 120.200 0.010 0.000 2.099 158 E HA -0.103 4.245 4.350 -0.004 0.000 0.191 158 E C 1.505 178.232 176.600 0.212 0.000 0.962 158 E CA 0.291 56.738 56.400 0.077 0.000 0.826 158 E CB -0.145 29.583 29.700 0.048 0.000 0.788 158 E HN 0.727 nan 8.360 nan 0.000 0.461 159 W N 1.113 122.410 121.300 -0.006 0.000 2.316 159 W HA -0.174 4.484 4.660 -0.003 0.000 0.279 159 W C 1.726 178.260 176.519 0.024 0.000 1.208 159 W CA 1.935 59.290 57.345 0.017 0.000 1.182 159 W CB -0.709 28.773 29.460 0.037 0.000 1.134 159 W HN 0.198 nan 8.180 nan 0.000 0.560 160 T N -3.028 111.667 114.554 0.236 0.000 3.460 160 T HA 0.161 4.509 4.350 -0.004 0.000 0.304 160 T C 0.167 174.925 174.700 0.096 0.000 0.991 160 T CA -0.756 61.432 62.100 0.147 0.000 0.975 160 T CB -0.456 68.497 68.868 0.141 0.000 1.196 160 T HN 0.114 nan 8.240 nan 0.000 0.490 161 K N 1.345 121.797 120.400 0.087 0.000 2.382 161 K HA 0.478 4.795 4.320 -0.004 0.000 0.286 161 K C 1.142 177.773 176.600 0.051 0.000 1.062 161 K CA 0.292 56.614 56.287 0.058 0.000 1.000 161 K CB -0.263 32.266 32.500 0.050 0.000 0.954 161 K HN 0.430 nan 8.250 nan 0.000 0.470 162 G N 1.630 110.456 108.800 0.043 0.000 2.132 162 G HA2 -0.218 3.740 3.960 -0.004 0.000 0.234 162 G HA3 -0.218 3.740 3.960 -0.004 0.000 0.234 162 G C -0.261 174.664 174.900 0.043 0.000 0.989 162 G CA -0.164 44.958 45.100 0.036 0.000 0.676 162 G HN 0.496 nan 8.290 nan 0.000 0.522 163 V N 1.667 121.615 119.914 0.056 0.000 2.294 163 V HA 0.365 4.483 4.120 -0.004 0.000 0.272 163 V C 0.583 176.723 176.094 0.076 0.000 1.027 163 V CA -0.507 61.837 62.300 0.072 0.000 0.823 163 V CB 1.295 33.170 31.823 0.087 0.000 1.030 163 V HN 0.443 nan 8.190 nan 0.000 0.457 164 Q N 3.344 123.182 119.800 0.063 0.000 2.304 164 Q HA 0.248 4.586 4.340 -0.004 0.000 0.260 164 Q C 0.268 176.302 176.000 0.056 0.000 0.965 164 Q CA -0.286 55.545 55.803 0.047 0.000 0.898 164 Q CB 1.373 30.124 28.738 0.023 0.000 1.196 164 Q HN 0.596 nan 8.270 nan 0.000 0.402 165 K N 1.971 122.397 120.400 0.044 0.000 2.550 165 K HA 0.005 4.322 4.320 -0.004 0.000 0.280 165 K C -0.471 176.104 176.600 -0.042 0.000 0.987 165 K CA -0.072 56.233 56.287 0.029 0.000 1.048 165 K CB 0.435 32.947 32.500 0.020 0.000 0.879 165 K HN 0.444 nan 8.250 nan 0.000 0.491 166 V N 3.549 123.381 119.914 -0.137 0.000 3.093 166 V HA 0.309 4.427 4.120 -0.004 0.000 0.320 166 V C -0.351 175.599 176.094 -0.239 0.000 1.093 166 V CA -0.534 61.591 62.300 -0.292 0.000 1.016 166 V CB 1.569 32.936 31.823 -0.761 0.000 1.096 166 V HN 0.899 nan 8.190 nan 0.000 0.452 167 K N 2.766 123.035 120.400 -0.218 0.000 3.127 167 K HA 0.392 4.709 4.320 -0.004 0.000 0.236 167 K C 0.666 177.181 176.600 -0.143 0.000 1.271 167 K CA 0.510 56.713 56.287 -0.140 0.000 1.224 167 K CB 0.182 32.625 32.500 -0.096 0.000 1.482 167 K HN 1.292 nan 8.250 nan 0.000 0.435 168 G N 1.835 110.526 108.800 -0.182 0.000 2.323 168 G HA2 -0.241 3.716 3.960 -0.004 0.000 0.292 168 G HA3 -0.241 3.716 3.960 -0.004 0.000 0.292 168 G C -0.282 174.555 174.900 -0.106 0.000 1.040 168 G CA -0.083 44.947 45.100 -0.118 0.000 0.942 168 G HN 0.510 nan 8.290 nan 0.000 0.506 169 D N 0.178 120.468 120.400 -0.183 0.000 2.472 169 D HA 0.146 4.784 4.640 -0.004 0.000 0.237 169 D C 0.903 177.226 176.300 0.038 0.000 1.141 169 D CA 0.647 54.592 54.000 -0.091 0.000 0.875 169 D CB 0.632 41.355 40.800 -0.129 0.000 1.192 169 D HN 0.353 nan 8.370 nan 0.000 0.450 170 K N 1.771 122.227 120.400 0.094 0.000 2.143 170 K HA 0.536 4.854 4.320 -0.004 0.000 0.272 170 K C -0.149 176.567 176.600 0.193 0.000 1.001 170 K CA -0.599 55.768 56.287 0.134 0.000 0.915 170 K CB 1.879 34.425 32.500 0.076 0.000 1.047 170 K HN 0.373 nan 8.250 nan 0.000 0.458 171 I N 1.669 122.345 120.570 0.177 0.000 2.533 171 I HA 0.163 4.331 4.170 -0.004 0.000 0.290 171 I C -1.119 175.017 176.117 0.033 0.000 1.056 171 I CA -0.582 60.792 61.300 0.123 0.000 1.057 171 I CB 1.567 39.613 38.000 0.077 0.000 1.240 171 I HN 0.606 nan 8.210 nan 0.000 0.423 172 N N 7.456 126.152 118.700 -0.008 0.000 2.425 172 N HA 0.431 5.169 4.740 -0.004 0.000 0.268 172 N C -1.328 174.126 175.510 -0.094 0.000 0.991 172 N CA -0.526 52.499 53.050 -0.043 0.000 0.931 172 N CB 1.031 39.491 38.487 -0.045 0.000 1.130 172 N HN 0.543 nan 8.380 nan 0.000 0.493 173 L N 3.443 124.626 121.223 -0.066 0.000 2.506 173 L HA 0.395 4.733 4.340 -0.004 0.000 0.247 173 L C 0.149 177.029 176.870 0.017 0.000 1.141 173 L CA -0.510 54.286 54.840 -0.073 0.000 0.973 173 L CB 1.001 43.005 42.059 -0.092 0.000 1.319 173 L HN 0.516 nan 8.230 nan 0.000 0.455 174 A N 2.582 125.375 122.820 -0.046 0.000 2.450 174 A HA 0.493 4.811 4.320 -0.004 0.000 0.255 174 A C -0.715 176.862 177.584 -0.013 0.000 1.096 174 A CA 0.134 52.134 52.037 -0.062 0.000 0.778 174 A CB -0.022 18.892 19.000 -0.144 0.000 1.031 174 A HN 0.630 nan 8.150 nan 0.000 0.494 175 Y N -0.307 119.893 120.300 -0.168 0.000 2.644 175 Y HA 0.719 5.267 4.550 -0.003 0.000 0.338 175 Y C -0.896 174.858 175.900 -0.243 0.000 1.119 175 Y CA -1.568 56.428 58.100 -0.175 0.000 1.060 175 Y CB 0.961 39.351 38.460 -0.118 0.000 1.294 175 Y HN 0.371 nan 8.280 nan 0.000 0.472 176 V N 1.643 121.380 119.914 -0.294 0.000 2.483 176 V HA 0.638 4.755 4.120 -0.004 0.000 0.295 176 V C 0.373 176.215 176.094 -0.419 0.000 1.035 176 V CA -0.474 61.429 62.300 -0.662 0.000 0.896 176 V CB 1.290 32.389 31.823 -1.206 0.000 0.986 176 V HN 1.016 nan 8.190 nan 0.000 0.447 177 A N 5.326 127.914 122.820 -0.387 0.000 3.033 177 A HA 0.222 4.540 4.320 -0.004 0.000 0.250 177 A C 0.068 177.692 177.584 0.067 0.000 1.633 177 A CA -0.415 51.646 52.037 0.040 0.000 1.290 177 A CB -0.466 18.582 19.000 0.080 0.000 1.048 177 A HN 0.712 nan 8.150 nan 0.000 0.648 178 W N 0.229 121.680 121.300 0.252 0.000 2.218 178 W HA 0.189 4.849 4.660 0.001 0.000 0.326 178 W C 0.185 176.928 176.519 0.372 0.000 1.276 178 W CA -0.808 56.711 57.345 0.290 0.000 1.210 178 W CB 0.014 29.558 29.460 0.139 0.000 1.143 178 W HN 0.554 nan 8.180 nan 0.000 0.563 179 D N 1.232 122.035 120.400 0.672 0.000 2.160 179 D HA -0.280 4.357 4.640 -0.004 0.000 0.189 179 D C 2.255 178.812 176.300 0.427 0.000 1.003 179 D CA 3.020 57.307 54.000 0.479 0.000 0.846 179 D CB -0.705 40.337 40.800 0.403 0.000 0.949 179 D HN 0.283 nan 8.370 nan 0.000 0.446 180 S N 0.428 116.445 115.700 0.529 0.000 2.372 180 S HA -0.254 4.214 4.470 -0.004 0.000 0.227 180 S C 1.537 176.425 174.600 0.480 0.000 1.044 180 S CA 1.336 59.841 58.200 0.508 0.000 1.050 180 S CB -0.549 63.057 63.200 0.678 0.000 0.901 180 S HN 0.230 nan 8.310 nan 0.000 0.447 181 E N 0.751 121.256 120.200 0.508 0.000 2.359 181 E HA 0.349 4.697 4.350 -0.004 0.000 0.187 181 E C 0.780 177.473 176.600 0.155 0.000 1.081 181 E CA 0.062 56.686 56.400 0.373 0.000 0.929 181 E CB -0.233 29.748 29.700 0.468 0.000 1.086 181 E HN 0.708 nan 8.360 nan 0.000 0.462 182 I N -1.173 119.493 120.570 0.160 0.000 4.082 182 I HA 0.225 4.392 4.170 -0.004 0.000 0.337 182 I C 1.563 177.706 176.117 0.042 0.000 1.352 182 I CA 0.058 61.357 61.300 -0.002 0.000 1.097 182 I CB 0.617 38.660 38.000 0.071 0.000 1.048 182 I HN 0.079 nan 8.210 nan 0.000 0.393 183 A N 0.729 123.649 122.820 0.165 0.000 2.140 183 A HA 0.054 4.371 4.320 -0.004 0.000 0.209 183 A C 2.240 180.013 177.584 0.315 0.000 1.181 183 A CA 1.023 53.203 52.037 0.239 0.000 0.824 183 A CB -0.080 19.100 19.000 0.299 0.000 0.879 183 A HN 0.383 nan 8.150 nan 0.000 0.480 184 S N -1.478 114.371 115.700 0.248 0.000 2.502 184 S HA -0.054 4.413 4.470 -0.004 0.000 0.228 184 S C 1.687 176.138 174.600 -0.249 0.000 1.061 184 S CA 1.242 59.437 58.200 -0.008 0.000 0.935 184 S CB -0.820 62.489 63.200 0.181 0.000 0.809 184 S HN 0.289 nan 8.310 nan 0.000 0.510 185 T N 2.663 117.094 114.554 -0.206 0.000 2.915 185 T HA 0.037 4.385 4.350 -0.004 0.000 0.269 185 T C 1.388 175.920 174.700 -0.281 0.000 1.071 185 T CA 1.638 63.551 62.100 -0.312 0.000 1.132 185 T CB -0.546 68.040 68.868 -0.469 0.000 0.878 185 T HN 0.595 nan 8.240 nan 0.000 0.479 186 N N -0.013 118.563 118.700 -0.207 0.000 2.405 186 N HA 0.103 4.840 4.740 -0.004 0.000 0.175 186 N C 1.457 176.937 175.510 -0.051 0.000 1.051 186 N CA -0.027 52.947 53.050 -0.126 0.000 0.899 186 N CB 0.228 38.660 38.487 -0.092 0.000 1.000 186 N HN 0.053 nan 8.380 nan 0.000 0.451 187 V N 0.984 120.878 119.914 -0.034 0.000 3.510 187 V HA 0.141 4.259 4.120 -0.004 0.000 0.270 187 V C 1.012 177.138 176.094 0.053 0.000 1.201 187 V CA 0.875 63.223 62.300 0.081 0.000 1.166 187 V CB -0.347 31.578 31.823 0.170 0.000 0.825 187 V HN 0.352 nan 8.190 nan 0.000 0.484 188 I N -3.141 117.358 120.570 -0.118 0.000 5.046 188 I HA 0.353 4.520 4.170 -0.004 0.000 0.341 188 I C 1.770 177.776 176.117 -0.186 0.000 1.257 188 I CA 0.995 62.178 61.300 -0.195 0.000 1.421 188 I CB 0.031 37.726 38.000 -0.509 0.000 1.495 188 I HN 0.225 nan 8.210 nan 0.000 0.518 189 G N 2.793 111.489 108.800 -0.173 0.000 3.903 189 G HA2 -0.476 3.482 3.960 -0.004 0.000 0.260 189 G HA3 -0.476 3.482 3.960 -0.004 0.000 0.260 189 G C 1.396 176.274 174.900 -0.036 0.000 0.882 189 G CA 1.684 46.727 45.100 -0.096 0.000 0.749 189 G HN 0.440 nan 8.290 nan 0.000 1.415 190 K N -0.462 119.942 120.400 0.006 0.000 2.067 190 K HA 0.129 4.447 4.320 -0.004 0.000 0.203 190 K C 2.907 179.548 176.600 0.068 0.000 1.048 190 K CA 1.102 57.417 56.287 0.047 0.000 0.954 190 K CB -0.317 32.227 32.500 0.072 0.000 0.737 190 K HN 0.259 nan 8.250 nan 0.000 0.444 191 V N 2.261 122.233 119.914 0.096 0.000 2.380 191 V HA -0.286 3.832 4.120 -0.004 0.000 0.251 191 V C 2.388 178.529 176.094 0.077 0.000 1.063 191 V CA 1.525 63.901 62.300 0.128 0.000 1.055 191 V CB -0.368 31.604 31.823 0.249 0.000 0.657 191 V HN 0.286 nan 8.190 nan 0.000 0.455 192 L N -0.214 121.011 121.223 0.004 0.000 1.948 192 L HA -0.236 4.101 4.340 -0.004 0.000 0.212 192 L C 2.691 179.623 176.870 0.102 0.000 1.074 192 L CA 2.292 57.101 54.840 -0.051 0.000 0.753 192 L CB -0.669 41.269 42.059 -0.202 0.000 0.888 192 L HN 0.459 nan 8.230 nan 0.000 0.432 193 E N 0.116 120.369 120.200 0.087 0.000 2.149 193 E HA -0.380 3.968 4.350 -0.004 0.000 0.215 193 E C 1.633 178.305 176.600 0.120 0.000 1.055 193 E CA 2.237 58.706 56.400 0.115 0.000 0.870 193 E CB -0.273 29.468 29.700 0.070 0.000 0.764 193 E HN 0.393 nan 8.360 nan 0.000 0.463 194 D N -0.286 120.172 120.400 0.098 0.000 2.397 194 D HA -0.151 4.486 4.640 -0.004 0.000 0.219 194 D C 1.002 177.359 176.300 0.096 0.000 0.975 194 D CA 0.959 55.010 54.000 0.086 0.000 0.940 194 D CB 0.003 40.852 40.800 0.081 0.000 0.884 194 D HN 0.360 nan 8.370 nan 0.000 0.505 195 L N -2.068 119.241 121.223 0.144 0.000 3.168 195 L HA 0.345 4.683 4.340 -0.004 0.000 0.277 195 L C 1.481 178.416 176.870 0.109 0.000 1.245 195 L CA 0.069 54.999 54.840 0.150 0.000 1.035 195 L CB 0.757 42.951 42.059 0.225 0.000 1.399 195 L HN 0.005 nan 8.230 nan 0.000 0.580 196 G N -0.940 107.908 108.800 0.079 0.000 2.284 196 G HA2 -0.324 3.634 3.960 -0.004 0.000 0.230 196 G HA3 -0.324 3.634 3.960 -0.004 0.000 0.230 196 G C 0.153 175.044 174.900 -0.016 0.000 1.021 196 G CA -0.407 44.688 45.100 -0.008 0.000 0.619 196 G HN 0.225 nan 8.290 nan 0.000 0.510 197 Y N 2.257 122.565 120.300 0.013 0.000 2.811 197 Y HA 0.322 4.869 4.550 -0.006 0.000 0.334 197 Y C 1.119 177.026 175.900 0.012 0.000 1.247 197 Y CA 0.834 58.942 58.100 0.014 0.000 1.526 197 Y CB 0.509 38.980 38.460 0.018 0.000 1.284 197 Y HN 0.179 nan 8.280 nan 0.000 0.586 198 E N 2.749 123.042 120.200 0.156 0.000 2.227 198 E HA 0.371 4.719 4.350 -0.004 0.000 0.282 198 E C -1.488 175.174 176.600 0.102 0.000 1.015 198 E CA -0.439 56.020 56.400 0.099 0.000 0.823 198 E CB 1.236 30.970 29.700 0.057 0.000 1.081 198 E HN 0.402 nan 8.360 nan 0.000 0.396 199 V N 3.903 123.857 119.914 0.067 0.000 2.448 199 V HA 0.394 4.512 4.120 -0.004 0.000 0.295 199 V C 0.022 176.134 176.094 0.029 0.000 1.025 199 V CA -0.642 61.683 62.300 0.042 0.000 0.859 199 V CB 1.605 33.441 31.823 0.022 0.000 0.988 199 V HN 0.813 nan 8.190 nan 0.000 0.431 200 T N 2.426 116.994 114.554 0.024 0.000 2.906 200 T HA 0.772 5.120 4.350 -0.004 0.000 0.295 200 T C -1.005 173.709 174.700 0.024 0.000 1.061 200 T CA -0.722 61.391 62.100 0.023 0.000 1.000 200 T CB 2.157 71.036 68.868 0.018 0.000 1.103 200 T HN 0.314 nan 8.240 nan 0.000 0.486 201 L N 2.077 123.330 121.223 0.050 0.000 2.475 201 L HA 0.408 4.746 4.340 -0.004 0.000 0.253 201 L C -0.292 176.706 176.870 0.214 0.000 1.483 201 L CA -0.067 54.844 54.840 0.118 0.000 0.869 201 L CB 0.837 42.956 42.059 0.099 0.000 1.086 201 L HN 0.977 nan 8.230 nan 0.000 0.514 202 T N 1.364 115.962 114.554 0.074 0.000 2.727 202 T HA 0.234 4.582 4.350 -0.004 0.000 0.298 202 T C 0.004 174.527 174.700 -0.295 0.000 0.942 202 T CA -0.022 62.034 62.100 -0.073 0.000 0.997 202 T CB 0.846 69.663 68.868 -0.084 0.000 0.917 202 T HN 0.373 nan 8.240 nan 0.000 0.487 203 Q N 3.791 123.372 119.800 -0.365 0.000 2.307 203 Q HA 0.455 4.793 4.340 -0.004 0.000 0.259 203 Q C -0.464 175.286 176.000 -0.417 0.000 0.998 203 Q CA -0.413 55.007 55.803 -0.638 0.000 0.923 203 Q CB 0.322 28.806 28.738 -0.423 0.000 1.196 203 Q HN 0.648 nan 8.270 nan 0.000 0.416 204 V N 0.370 120.004 119.914 -0.466 0.000 3.160 204 V HA 0.552 4.670 4.120 -0.004 0.000 0.310 204 V C -0.667 175.236 176.094 -0.319 0.000 1.181 204 V CA -1.257 60.857 62.300 -0.310 0.000 1.047 204 V CB 1.862 33.534 31.823 -0.251 0.000 1.068 204 V HN 0.734 nan 8.190 nan 0.000 0.441 205 E N 1.089 121.157 120.200 -0.219 0.000 2.343 205 E HA 0.590 4.938 4.350 -0.004 0.000 0.269 205 E C 0.180 176.662 176.600 -0.196 0.000 1.047 205 E CA -0.220 56.068 56.400 -0.186 0.000 0.874 205 E CB 1.416 31.064 29.700 -0.086 0.000 1.033 205 E HN 1.095 nan 8.360 nan 0.000 0.409 206 A N 2.188 124.910 122.820 -0.163 0.000 2.524 206 A HA 0.418 4.736 4.320 -0.004 0.000 0.250 206 A C 1.011 178.507 177.584 -0.148 0.000 1.078 206 A CA 0.867 52.841 52.037 -0.106 0.000 0.761 206 A CB -0.529 18.620 19.000 0.248 0.000 1.012 206 A HN 0.798 nan 8.150 nan 0.000 0.500 207 G N 3.160 111.682 108.800 -0.463 0.000 2.780 207 G HA2 -0.174 3.784 3.960 -0.004 0.000 0.237 207 G HA3 -0.174 3.784 3.960 -0.004 0.000 0.237 207 G C -1.211 173.634 174.900 -0.092 0.000 1.965 207 G CA 0.136 45.061 45.100 -0.291 0.000 1.577 207 G HN 0.516 nan 8.290 nan 0.000 0.543 208 P HA -0.093 nan 4.420 nan 0.000 0.217 208 P C 2.091 179.342 177.300 -0.082 0.000 1.148 208 P CA 1.944 65.020 63.100 -0.039 0.000 0.828 208 P CB -0.099 31.564 31.700 -0.062 0.000 0.783 209 M N -1.768 117.743 119.600 -0.150 0.000 2.115 209 M HA -0.206 4.271 4.480 -0.004 0.000 0.258 209 M C 1.786 177.965 176.300 -0.201 0.000 1.071 209 M CA 2.157 57.325 55.300 -0.220 0.000 1.100 209 M CB -1.307 31.110 32.600 -0.304 0.000 1.292 209 M HN -0.036 nan 8.290 nan 0.000 0.415 210 W N 0.588 121.722 121.300 -0.277 0.000 2.318 210 W HA -0.208 4.449 4.660 -0.005 0.000 0.313 210 W C 2.435 178.880 176.519 -0.124 0.000 1.221 210 W CA 2.157 59.397 57.345 -0.177 0.000 1.266 210 W CB -1.295 28.067 29.460 -0.165 0.000 1.150 210 W HN 0.271 nan 8.180 nan 0.000 0.496 211 T N 0.267 114.934 114.554 0.190 0.000 2.607 211 T HA -0.314 4.034 4.350 -0.004 0.000 0.267 211 T C 1.941 176.549 174.700 -0.155 0.000 1.049 211 T CA 2.347 64.427 62.100 -0.033 0.000 1.162 211 T CB -1.035 67.886 68.868 0.088 0.000 0.863 211 T HN 0.226 nan 8.240 nan 0.000 0.424 212 A N 1.512 124.267 122.820 -0.107 0.000 1.927 212 A HA -0.138 4.180 4.320 -0.004 0.000 0.220 212 A C 2.239 179.738 177.584 -0.143 0.000 1.185 212 A CA 1.542 53.506 52.037 -0.122 0.000 0.639 212 A CB -0.746 18.178 19.000 -0.126 0.000 0.820 212 A HN 0.436 nan 8.150 nan 0.000 0.451 213 I N -0.240 120.231 120.570 -0.165 0.000 2.133 213 I HA -0.208 3.960 4.170 -0.004 0.000 0.238 213 I C 2.935 178.973 176.117 -0.132 0.000 1.074 213 I CA 1.574 62.779 61.300 -0.159 0.000 1.342 213 I CB -1.793 36.092 38.000 -0.192 0.000 1.053 213 I HN 0.351 nan 8.210 nan 0.000 0.404 214 A N 0.528 123.230 122.820 -0.196 0.000 2.070 214 A HA -0.156 4.162 4.320 -0.004 0.000 0.220 214 A C 2.233 179.680 177.584 -0.229 0.000 1.159 214 A CA 2.208 54.096 52.037 -0.249 0.000 0.656 214 A CB -0.924 17.699 19.000 -0.629 0.000 0.800 214 A HN 0.608 nan 8.150 nan 0.000 0.453 215 T N -5.798 108.627 114.554 -0.216 0.000 3.014 215 T HA 0.431 4.778 4.350 -0.004 0.000 0.250 215 T C 1.319 175.969 174.700 -0.082 0.000 1.060 215 T CA 1.094 63.110 62.100 -0.139 0.000 1.040 215 T CB 0.391 69.180 68.868 -0.132 0.000 0.971 215 T HN 1.620 nan 8.240 nan 0.000 0.497 216 G N 1.589 110.338 108.800 -0.085 0.000 2.134 216 G HA2 -0.271 3.687 3.960 -0.004 0.000 0.209 216 G HA3 -0.271 3.687 3.960 -0.004 0.000 0.209 216 G C 0.854 175.723 174.900 -0.052 0.000 0.993 216 G CA 0.507 45.574 45.100 -0.055 0.000 0.669 216 G HN 1.080 nan 8.290 nan 0.000 0.519 217 S N -1.158 114.502 115.700 -0.066 0.000 2.607 217 S HA 0.684 5.152 4.470 -0.004 0.000 0.224 217 S C 0.975 175.534 174.600 -0.068 0.000 0.969 217 S CA 1.269 59.435 58.200 -0.058 0.000 0.927 217 S CB 0.456 63.620 63.200 -0.059 0.000 0.772 217 S HN 2.025 nan 8.310 nan 0.000 0.533 218 A N 0.154 122.921 122.820 -0.089 0.000 2.594 218 A HA 0.653 4.970 4.320 -0.004 0.000 0.291 218 A C -0.255 177.241 177.584 -0.146 0.000 1.105 218 A CA -0.608 51.363 52.037 -0.111 0.000 0.694 218 A CB 0.741 19.659 19.000 -0.137 0.000 1.291 218 A HN 0.068 nan 8.150 nan 0.000 0.410 219 D N 0.071 120.354 120.400 -0.194 0.000 2.320 219 D HA 0.384 5.022 4.640 -0.004 0.000 0.228 219 D C 0.823 176.751 176.300 -0.620 0.000 0.978 219 D CA 1.831 55.614 54.000 -0.363 0.000 0.905 219 D CB 0.297 40.932 40.800 -0.275 0.000 1.051 219 D HN 0.805 nan 8.370 nan 0.000 0.471 220 A N -0.410 122.097 122.820 -0.521 0.000 2.515 220 A HA 0.596 4.914 4.320 -0.004 0.000 0.296 220 A C -1.069 176.326 177.584 -0.314 0.000 1.094 220 A CA -0.447 51.298 52.037 -0.487 0.000 0.718 220 A CB 2.271 20.931 19.000 -0.568 0.000 1.307 220 A HN -0.063 nan 8.150 nan 0.000 0.408 221 S N 0.645 116.178 115.700 -0.277 0.000 2.673 221 S HA 0.435 4.903 4.470 -0.004 0.000 0.256 221 S C -1.164 173.326 174.600 -0.183 0.000 1.141 221 S CA -0.459 57.604 58.200 -0.229 0.000 1.109 221 S CB -0.033 62.992 63.200 -0.293 0.000 1.101 221 S HN 0.587 nan 8.310 nan 0.000 0.471 222 L N 3.726 124.855 121.223 -0.157 0.000 2.939 222 L HA 0.454 4.791 4.340 -0.004 0.000 0.239 222 L C 0.912 177.798 176.870 0.028 0.000 1.325 222 L CA 0.424 55.178 54.840 -0.144 0.000 1.170 222 L CB -0.206 41.666 42.059 -0.311 0.000 1.538 222 L HN 0.544 nan 8.230 nan 0.000 0.452 223 S N 0.139 115.891 115.700 0.087 0.000 2.825 223 S HA 0.593 5.061 4.470 -0.004 0.000 0.242 223 S C 0.227 175.098 174.600 0.452 0.000 0.980 223 S CA -0.370 58.010 58.200 0.300 0.000 1.107 223 S CB 0.613 63.940 63.200 0.212 0.000 1.172 223 S HN 0.301 nan 8.310 nan 0.000 0.483 224 A N 1.018 124.079 122.820 0.402 0.000 2.288 224 A HA 0.741 5.059 4.320 -0.004 0.000 0.320 224 A C -1.319 176.583 177.584 0.530 0.000 1.217 224 A CA -0.404 51.986 52.037 0.588 0.000 0.840 224 A CB 0.583 19.810 19.000 0.377 0.000 1.179 224 A HN 0.546 nan 8.150 nan 0.000 0.504 225 W N 3.129 124.592 121.300 0.272 0.000 2.296 225 W HA 0.635 5.292 4.660 -0.005 0.000 0.316 225 W C -0.561 176.011 176.519 0.087 0.000 1.022 225 W CA -0.117 57.243 57.345 0.025 0.000 1.324 225 W CB 1.090 30.367 29.460 -0.305 0.000 1.227 225 W HN 0.471 nan 8.180 nan 0.000 0.409 226 L N 5.029 126.427 121.223 0.292 0.000 2.327 226 L HA 0.637 4.975 4.340 -0.004 0.000 0.258 226 L C -1.981 174.982 176.870 0.156 0.000 1.024 226 L CA -2.112 52.856 54.840 0.212 0.000 0.825 226 L CB 3.426 45.567 42.059 0.137 0.000 1.386 226 L HN 0.026 nan 8.230 nan 0.000 0.417 227 P HA 0.273 nan 4.420 nan 0.000 0.290 227 P C -0.802 176.538 177.300 0.066 0.000 1.806 227 P CA 0.028 63.179 63.100 0.084 0.000 1.273 227 P CB 0.720 32.456 31.700 0.059 0.000 1.863 228 N N -0.721 118.028 118.700 0.082 0.000 2.676 228 N HA -0.035 4.703 4.740 -0.004 0.000 0.301 228 N C 1.054 176.591 175.510 0.046 0.000 0.746 228 N CA 0.278 53.356 53.050 0.047 0.000 1.211 228 N CB 0.080 38.595 38.487 0.048 0.000 1.549 228 N HN -0.260 nan 8.380 nan 0.000 1.309 229 T N 0.131 114.728 114.554 0.071 0.000 2.624 229 T HA -0.160 4.188 4.350 -0.004 0.000 0.268 229 T C 1.114 175.853 174.700 0.065 0.000 1.041 229 T CA 1.513 63.617 62.100 0.007 0.000 1.159 229 T CB -0.592 68.243 68.868 -0.055 0.000 0.863 229 T HN 0.390 nan 8.240 nan 0.000 0.434 230 H N 0.160 119.348 119.070 0.197 0.000 2.551 230 H HA 0.284 4.839 4.556 -0.002 0.000 0.271 230 H C 2.101 177.407 175.328 -0.037 0.000 0.984 230 H CA -0.235 55.958 56.048 0.242 0.000 1.164 230 H CB 0.235 30.366 29.762 0.614 0.000 1.437 230 H HN 0.267 nan 8.280 nan 0.000 0.550 231 K N 1.559 121.985 120.400 0.043 0.000 2.108 231 K HA -0.351 3.967 4.320 -0.004 0.000 0.219 231 K C 2.152 178.598 176.600 -0.257 0.000 1.054 231 K CA 1.921 58.154 56.287 -0.089 0.000 0.945 231 K CB -0.299 32.157 32.500 -0.073 0.000 0.728 231 K HN 0.315 nan 8.250 nan 0.000 0.462 232 A N 0.325 122.919 122.820 -0.376 0.000 1.873 232 A HA -0.193 4.125 4.320 -0.004 0.000 0.218 232 A C 2.020 179.232 177.584 -0.620 0.000 1.193 232 A CA 1.926 53.655 52.037 -0.513 0.000 0.629 232 A CB -1.045 17.567 19.000 -0.646 0.000 0.826 232 A HN 0.563 nan 8.150 nan 0.000 0.447 233 Y N -0.134 119.780 120.300 -0.643 0.000 2.242 233 Y HA 0.044 4.593 4.550 -0.002 0.000 0.291 233 Y C 2.886 178.178 175.900 -1.013 0.000 1.137 233 Y CA 0.471 57.994 58.100 -0.962 0.000 1.181 233 Y CB -0.919 36.597 38.460 -1.574 0.000 0.989 233 Y HN 0.309 nan 8.280 nan 0.000 0.527 234 A N 0.783 123.076 122.820 -0.877 0.000 1.873 234 A HA -0.210 4.108 4.320 -0.004 0.000 0.218 234 A C 2.473 179.913 177.584 -0.239 0.000 1.193 234 A CA 2.302 54.007 52.037 -0.553 0.000 0.629 234 A CB -1.347 17.525 19.000 -0.213 0.000 0.826 234 A HN 0.429 nan 8.150 nan 0.000 0.447 235 A N -0.807 121.886 122.820 -0.211 0.000 2.067 235 A HA -0.110 4.208 4.320 -0.004 0.000 0.219 235 A C 2.078 179.558 177.584 -0.173 0.000 1.158 235 A CA 1.870 53.822 52.037 -0.141 0.000 0.661 235 A CB -0.388 18.533 19.000 -0.132 0.000 0.801 235 A HN 0.596 nan 8.150 nan 0.000 0.452 236 K N -1.744 118.472 120.400 -0.307 0.000 2.103 236 K HA -0.077 4.241 4.320 -0.004 0.000 0.204 236 K C -0.680 175.679 176.600 -0.402 0.000 1.052 236 K CA 0.751 56.792 56.287 -0.410 0.000 0.945 236 K CB -0.042 32.086 32.500 -0.620 0.000 0.722 236 K HN 0.431 nan 8.250 nan 0.000 0.443 237 Y N 1.336 121.573 120.300 -0.105 0.000 2.686 237 Y HA 0.287 4.836 4.550 -0.002 0.000 0.331 237 Y C 0.272 176.177 175.900 0.007 0.000 0.996 237 Y CA -1.140 56.938 58.100 -0.036 0.000 1.293 237 Y CB 1.267 39.715 38.460 -0.021 0.000 1.092 237 Y HN -0.119 nan 8.280 nan 0.000 0.524 238 K N 1.445 121.969 120.400 0.207 0.000 2.260 238 K HA 0.132 4.450 4.320 -0.004 0.000 0.191 238 K C 1.657 178.459 176.600 0.335 0.000 1.076 238 K CA 0.463 56.891 56.287 0.235 0.000 1.077 238 K CB -0.420 32.163 32.500 0.138 0.000 1.423 238 K HN 0.652 nan 8.250 nan 0.000 0.462 239 G N 1.424 110.354 108.800 0.217 0.000 3.229 239 G HA2 -0.119 3.838 3.960 -0.004 0.000 0.214 239 G HA3 -0.119 3.838 3.960 -0.004 0.000 0.214 239 G C 0.245 175.257 174.900 0.188 0.000 1.256 239 G CA 0.379 45.586 45.100 0.178 0.000 1.042 239 G HN 0.295 nan 8.290 nan 0.000 0.497 240 K N -0.340 120.227 120.400 0.279 0.000 2.537 240 K HA 0.283 4.600 4.320 -0.004 0.000 0.206 240 K C -0.379 176.395 176.600 0.290 0.000 1.041 240 K CA -0.457 55.957 56.287 0.212 0.000 1.090 240 K CB 0.421 33.010 32.500 0.149 0.000 0.833 240 K HN 0.656 nan 8.250 nan 0.000 0.493 241 Y N -2.652 117.701 120.300 0.088 0.000 2.689 241 Y HA 0.513 5.060 4.550 -0.004 0.000 0.333 241 Y C -1.741 174.199 175.900 0.067 0.000 1.190 241 Y CA -1.570 56.572 58.100 0.070 0.000 1.063 241 Y CB 1.430 39.957 38.460 0.112 0.000 1.294 241 Y HN -0.250 nan 8.280 nan 0.000 0.466 242 D N 1.712 121.997 120.400 -0.190 0.000 2.408 242 D HA 0.140 4.778 4.640 -0.004 0.000 0.243 242 D C -1.640 174.474 176.300 -0.310 0.000 1.075 242 D CA -0.204 53.644 54.000 -0.252 0.000 0.832 242 D CB 2.070 42.836 40.800 -0.056 0.000 1.162 242 D HN 0.569 nan 8.370 nan 0.000 0.515 243 D N 2.706 122.895 120.400 -0.353 0.000 2.412 243 D HA 0.181 4.819 4.640 -0.004 0.000 0.224 243 D C 1.116 177.399 176.300 -0.029 0.000 1.093 243 D CA -0.360 53.557 54.000 -0.138 0.000 0.850 243 D CB 0.986 41.711 40.800 -0.126 0.000 1.046 243 D HN 0.438 nan 8.370 nan 0.000 0.507 244 I N 0.842 121.421 120.570 0.015 0.000 4.032 244 I HA 0.442 4.609 4.170 -0.004 0.000 0.313 244 I C 0.829 176.966 176.117 0.034 0.000 1.272 244 I CA -0.268 61.044 61.300 0.020 0.000 1.307 244 I CB 0.858 38.870 38.000 0.021 0.000 1.155 244 I HN 0.223 nan 8.210 nan 0.000 0.431 245 G N 0.614 109.443 108.800 0.049 0.000 2.672 245 G HA2 0.599 4.556 3.960 -0.004 0.000 0.292 245 G HA3 0.599 4.556 3.960 -0.004 0.000 0.292 245 G C -1.244 173.624 174.900 -0.054 0.000 1.375 245 G CA -0.362 44.743 45.100 0.009 0.000 0.890 245 G HN -0.024 nan 8.290 nan 0.000 0.476 246 T N 0.714 115.180 114.554 -0.146 0.000 3.060 246 T HA 0.330 4.677 4.350 -0.004 0.000 0.367 246 T C 1.311 175.903 174.700 -0.180 0.000 1.229 246 T CA 0.032 61.919 62.100 -0.355 0.000 1.104 246 T CB 1.205 69.886 68.868 -0.312 0.000 1.083 246 T HN 0.614 nan 8.240 nan 0.000 0.524 247 S N 3.594 119.238 115.700 -0.094 0.000 2.351 247 S HA 0.049 4.516 4.470 -0.004 0.000 0.220 247 S C 0.815 175.452 174.600 0.060 0.000 1.035 247 S CA 0.974 59.221 58.200 0.078 0.000 1.031 247 S CB -0.075 63.309 63.200 0.307 0.000 0.928 247 S HN 0.628 nan 8.310 nan 0.000 0.433 248 M N 0.950 120.532 119.600 -0.029 0.000 2.572 248 M HA 0.374 4.852 4.480 -0.004 0.000 0.299 248 M C -0.933 175.291 176.300 -0.127 0.000 1.205 248 M CA -0.626 54.633 55.300 -0.069 0.000 0.876 248 M CB 2.434 34.970 32.600 -0.108 0.000 1.728 248 M HN 0.346 nan 8.290 nan 0.000 0.458 249 T N -2.381 112.117 114.554 -0.094 0.000 2.908 249 T HA 0.739 5.087 4.350 -0.004 0.000 0.290 249 T C 0.439 175.101 174.700 -0.064 0.000 1.034 249 T CA -0.169 61.886 62.100 -0.075 0.000 1.010 249 T CB 1.770 70.610 68.868 -0.047 0.000 1.068 249 T HN 1.090 nan 8.240 nan 0.000 0.481 250 G N 0.762 109.534 108.800 -0.046 0.000 2.385 250 G HA2 0.025 3.982 3.960 -0.004 0.000 0.294 250 G HA3 0.025 3.982 3.960 -0.004 0.000 0.294 250 G C -0.153 174.725 174.900 -0.037 0.000 1.070 250 G CA -0.204 44.875 45.100 -0.034 0.000 1.172 250 G HN 1.903 nan 8.290 nan 0.000 0.516 251 V N -2.008 117.888 119.914 -0.030 0.000 2.459 251 V HA 0.902 5.020 4.120 -0.004 0.000 0.295 251 V C 0.064 176.227 176.094 0.115 0.000 1.029 251 V CA -1.615 60.703 62.300 0.030 0.000 0.874 251 V CB 1.950 33.718 31.823 -0.092 0.000 0.985 251 V HN 0.367 nan 8.190 nan 0.000 0.438 252 K N 6.160 126.628 120.400 0.112 0.000 2.156 252 K HA 0.841 5.159 4.320 -0.004 0.000 0.250 252 K C -0.574 176.049 176.600 0.038 0.000 0.955 252 K CA -0.524 55.733 56.287 -0.051 0.000 0.855 252 K CB 2.349 34.681 32.500 -0.280 0.000 1.101 252 K HN 1.081 nan 8.250 nan 0.000 0.434 253 M N -1.996 117.486 119.600 -0.198 0.000 2.603 253 M HA 0.732 5.209 4.480 -0.004 0.000 0.275 253 M C -0.667 175.383 176.300 -0.416 0.000 1.226 253 M CA -0.560 54.708 55.300 -0.053 0.000 0.870 253 M CB 2.525 35.158 32.600 0.054 0.000 1.716 253 M HN 0.716 nan 8.290 nan 0.000 0.482 254 G N 0.990 109.574 108.800 -0.361 0.000 2.345 254 G HA2 0.320 4.278 3.960 -0.004 0.000 0.285 254 G HA3 0.320 4.278 3.960 -0.004 0.000 0.285 254 G C -2.009 172.670 174.900 -0.368 0.000 1.297 254 G CA -1.261 43.216 45.100 -1.040 0.000 0.875 254 G HN 0.894 nan 8.290 nan 0.000 0.506 255 L N 0.306 121.320 121.223 -0.349 0.000 2.453 255 L HA 0.491 4.829 4.340 -0.004 0.000 0.272 255 L C -0.025 176.800 176.870 -0.075 0.000 1.182 255 L CA -0.323 54.440 54.840 -0.128 0.000 0.858 255 L CB 0.971 42.947 42.059 -0.138 0.000 1.120 255 L HN 0.295 nan 8.230 nan 0.000 0.474 256 V N 4.258 124.108 119.914 -0.106 0.000 2.638 256 V HA 0.492 4.610 4.120 -0.004 0.000 0.306 256 V C -0.193 175.777 176.094 -0.205 0.000 1.052 256 V CA -0.640 61.556 62.300 -0.173 0.000 0.885 256 V CB 2.291 33.958 31.823 -0.260 0.000 0.999 256 V HN 0.538 nan 8.190 nan 0.000 0.424 257 V N 3.451 123.231 119.914 -0.223 0.000 2.960 257 V HA 0.834 4.952 4.120 -0.004 0.000 0.315 257 V C -2.691 173.210 176.094 -0.322 0.000 1.087 257 V CA -2.541 59.614 62.300 -0.241 0.000 0.982 257 V CB 2.268 33.975 31.823 -0.194 0.000 1.039 257 V HN 0.671 nan 8.190 nan 0.000 0.437 258 P HA 0.287 nan 4.420 nan 0.000 0.276 258 P C -0.257 176.669 177.300 -0.623 0.000 1.244 258 P CA -0.183 62.628 63.100 -0.482 0.000 0.801 258 P CB 1.254 32.606 31.700 -0.580 0.000 1.006 259 Q N 0.193 119.750 119.800 -0.404 0.000 2.444 259 Q HA -0.073 4.265 4.340 -0.004 0.000 0.206 259 Q C 0.658 176.567 176.000 -0.152 0.000 0.948 259 Q CA 0.710 56.391 55.803 -0.203 0.000 0.946 259 Q CB -0.402 28.305 28.738 -0.051 0.000 1.027 259 Q HN 0.537 nan 8.270 nan 0.000 0.513 260 Y N -3.612 116.645 120.300 -0.070 0.000 2.493 260 Y HA 0.388 4.936 4.550 -0.004 0.000 0.275 260 Y C 0.314 176.176 175.900 -0.064 0.000 1.183 260 Y CA -0.352 57.701 58.100 -0.078 0.000 1.258 260 Y CB -0.150 38.233 38.460 -0.127 0.000 1.108 260 Y HN -0.071 nan 8.280 nan 0.000 0.521 261 M N 2.244 121.766 119.600 -0.131 0.000 3.346 261 M HA 0.203 4.681 4.480 -0.004 0.000 0.240 261 M C 1.020 177.298 176.300 -0.037 0.000 1.190 261 M CA -0.054 55.216 55.300 -0.050 0.000 1.192 261 M CB 0.249 32.782 32.600 -0.112 0.000 1.182 261 M HN 0.260 nan 8.290 nan 0.000 0.570 262 K N -1.262 119.134 120.400 -0.006 0.000 2.360 262 K HA -0.156 4.161 4.320 -0.004 0.000 0.201 262 K C 1.233 177.832 176.600 -0.001 0.000 1.046 262 K CA 1.353 57.638 56.287 -0.004 0.000 0.940 262 K CB -0.377 32.130 32.500 0.011 0.000 0.748 262 K HN 0.270 nan 8.250 nan 0.000 0.465 263 N N 0.995 119.699 118.700 0.006 0.000 2.521 263 N HA -0.033 4.705 4.740 -0.004 0.000 0.188 263 N C -0.959 174.552 175.510 0.003 0.000 1.146 263 N CA 0.213 53.268 53.050 0.009 0.000 0.893 263 N CB 0.508 39.006 38.487 0.017 0.000 0.975 263 N HN 0.054 nan 8.380 nan 0.000 0.451 264 V N 0.607 120.514 119.914 -0.011 0.000 2.454 264 V HA 0.328 4.446 4.120 -0.004 0.000 0.267 264 V C -0.074 175.994 176.094 -0.042 0.000 0.993 264 V CA -0.800 61.486 62.300 -0.023 0.000 0.836 264 V CB 1.046 32.854 31.823 -0.025 0.000 1.055 264 V HN 0.162 nan 8.190 nan 0.000 0.452 265 N N 1.500 120.180 118.700 -0.034 0.000 2.187 265 N HA 0.201 4.939 4.740 -0.004 0.000 0.212 265 N C 0.250 175.735 175.510 -0.042 0.000 1.152 265 N CA 0.103 53.133 53.050 -0.034 0.000 0.872 265 N CB 1.448 39.926 38.487 -0.016 0.000 1.025 265 N HN 0.597 nan 8.380 nan 0.000 0.514 266 S N -0.200 115.462 115.700 -0.063 0.000 2.587 266 S HA 0.318 4.786 4.470 -0.004 0.000 0.269 266 S C 0.736 175.240 174.600 -0.160 0.000 1.154 266 S CA -0.652 57.492 58.200 -0.092 0.000 0.824 266 S CB 0.642 63.814 63.200 -0.046 0.000 1.118 266 S HN -0.099 nan 8.310 nan 0.000 0.462 267 I N 2.501 122.902 120.570 -0.283 0.000 2.208 267 I HA -0.140 4.027 4.170 -0.004 0.000 0.245 267 I C 2.416 178.376 176.117 -0.261 0.000 1.097 267 I CA 1.838 62.878 61.300 -0.434 0.000 1.363 267 I CB -1.553 35.840 38.000 -1.013 0.000 1.051 267 I HN 0.883 nan 8.210 nan 0.000 0.413 268 E N 1.148 121.285 120.200 -0.105 0.000 2.204 268 E HA -0.216 4.132 4.350 -0.004 0.000 0.194 268 E C 0.906 177.513 176.600 0.011 0.000 0.989 268 E CA 1.206 57.631 56.400 0.042 0.000 0.824 268 E CB -0.358 29.421 29.700 0.132 0.000 0.756 268 E HN 0.492 nan 8.360 nan 0.000 0.477 269 D N 1.133 121.521 120.400 -0.020 0.000 2.347 269 D HA -0.031 4.606 4.640 -0.004 0.000 0.213 269 D C 1.587 177.885 176.300 -0.004 0.000 0.985 269 D CA 0.139 54.137 54.000 -0.003 0.000 0.879 269 D CB 0.041 40.836 40.800 -0.008 0.000 0.919 269 D HN 0.163 nan 8.370 nan 0.000 0.526 270 L N 0.513 121.697 121.223 -0.066 0.000 2.737 270 L HA 0.029 4.367 4.340 -0.004 0.000 0.246 270 L C 1.022 177.935 176.870 0.073 0.000 1.153 270 L CA 1.312 56.093 54.840 -0.099 0.000 0.920 270 L CB -0.290 41.567 42.059 -0.336 0.000 1.090 270 L HN 0.003 nan 8.230 nan 0.000 0.430 271 K N -0.558 119.928 120.400 0.144 0.000 2.614 271 K HA 0.027 4.345 4.320 -0.004 0.000 0.183 271 K C 0.421 177.126 176.600 0.174 0.000 1.792 271 K CA -0.158 56.274 56.287 0.242 0.000 1.211 271 K CB 0.360 32.944 32.500 0.140 0.000 1.735 271 K HN 0.267 nan 8.250 nan 0.000 0.587 272 K N 0.000 120.465 120.400 0.109 0.000 2.780 272 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 272 K CA 0.000 56.337 56.287 0.084 0.000 0.838 272 K CB 0.000 32.534 32.500 0.057 0.000 1.064 272 K HN 0.000 nan 8.250 nan 0.000 0.543