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 1ub6_1_L DATA FIRST_RESID 2 DATA SEQUENCE AALTQSPVSN PVTLGTSASI ScRSTKSLLH SNGITYLYWY LQKPGQSPQL DATA SEQUENCE LIYQMSNLAS GVPNRFSSSG SGTDFTLRIN TVEAEDVGVY YcAQNLELPP DATA SEQUENCE TFGAGTKLEL KRADAAPTVS IFPPSSEQLT SGGASVVcFL NNFYPKDINV DATA SEQUENCE KWKIDGSERQ NGVLNSWTDQ DSKDSTYSMS STLTLTKDEY ERHNGYTcEA DATA SEQUENCE THKTSTSPIV KSF 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.567 177.584 -0.029 0.000 1.274 2 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 2 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 3 A N 1.832 124.646 122.820 -0.009 0.000 2.290 3 A HA 0.762 5.082 4.320 -0.000 0.000 0.310 3 A C -0.571 177.014 177.584 0.002 0.000 1.202 3 A CA -0.269 51.767 52.037 -0.003 0.000 0.837 3 A CB 0.404 19.411 19.000 0.011 0.000 1.139 3 A HN 1.100 nan 8.150 nan 0.000 0.509 4 L N 2.560 123.778 121.223 -0.007 0.000 2.296 4 L HA 0.567 4.907 4.340 -0.000 0.000 0.286 4 L C 0.621 177.499 176.870 0.013 0.000 1.023 4 L CA 0.327 55.162 54.840 -0.009 0.000 0.812 4 L CB 2.048 44.063 42.059 -0.074 0.000 1.223 4 L HN 0.813 nan 8.230 nan 0.000 0.421 5 T N 0.864 115.433 114.554 0.025 0.000 2.824 5 T HA 0.779 5.129 4.350 -0.000 0.000 0.282 5 T C -0.600 174.123 174.700 0.038 0.000 0.993 5 T CA -0.816 61.302 62.100 0.031 0.000 0.967 5 T CB 1.432 70.318 68.868 0.030 0.000 0.960 5 T HN 0.569 nan 8.240 nan 0.000 0.441 6 Q N 1.513 121.334 119.800 0.035 0.000 2.451 6 Q HA 0.645 4.985 4.340 -0.000 0.000 0.281 6 Q C -0.505 175.515 176.000 0.033 0.000 1.099 6 Q CA -1.280 54.551 55.803 0.047 0.000 0.806 6 Q CB 2.158 30.923 28.738 0.045 0.000 1.419 6 Q HN 0.884 nan 8.270 nan 0.000 0.427 7 S N 0.297 116.018 115.700 0.035 0.000 2.592 7 S HA 0.242 4.712 4.470 -0.000 0.000 0.271 7 S C -1.713 172.893 174.600 0.010 0.000 1.326 7 S CA -0.934 57.279 58.200 0.021 0.000 1.024 7 S CB 0.701 63.914 63.200 0.021 0.000 0.921 7 S HN 0.537 nan 8.310 nan 0.000 0.527 8 P HA 0.021 nan 4.420 nan 0.000 0.221 8 P C 0.406 177.705 177.300 -0.002 0.000 1.150 8 P CA 0.898 63.995 63.100 -0.004 0.000 0.800 8 P CB -0.225 31.476 31.700 0.002 0.000 0.787 9 V N -2.998 116.920 119.914 0.007 0.000 2.888 9 V HA 0.680 4.800 4.120 -0.000 0.000 0.309 9 V C -0.182 175.920 176.094 0.014 0.000 1.114 9 V CA -1.074 61.234 62.300 0.015 0.000 0.940 9 V CB 1.624 33.454 31.823 0.013 0.000 1.021 9 V HN 0.139 nan 8.190 nan 0.000 0.426 10 S N 3.092 118.802 115.700 0.017 0.000 2.669 10 S HA 0.499 4.969 4.470 -0.000 0.000 0.270 10 S C -0.019 174.586 174.600 0.008 0.000 1.225 10 S CA -0.533 57.669 58.200 0.004 0.000 0.991 10 S CB 0.437 63.628 63.200 -0.016 0.000 0.987 10 S HN 0.918 nan 8.310 nan 0.000 0.552 11 N N 2.331 121.031 118.700 0.000 0.000 2.508 11 N HA 0.278 5.018 4.740 -0.000 0.000 0.264 11 N C -2.476 173.043 175.510 0.014 0.000 1.216 11 N CA -1.200 51.854 53.050 0.006 0.000 0.943 11 N CB 0.294 38.780 38.487 -0.001 0.000 1.113 11 N HN 0.566 nan 8.380 nan 0.000 0.447 12 P HA -0.047 nan 4.420 nan 0.000 0.264 12 P C -0.937 176.378 177.300 0.024 0.000 1.183 12 P CA 0.236 63.366 63.100 0.051 0.000 0.763 12 P CB 0.615 32.362 31.700 0.079 0.000 0.807 13 V N 3.890 123.813 119.914 0.015 0.000 2.495 13 V HA 0.230 4.350 4.120 -0.000 0.000 0.298 13 V C 0.647 176.729 176.094 -0.020 0.000 1.031 13 V CA -0.442 61.849 62.300 -0.015 0.000 0.871 13 V CB 1.744 33.543 31.823 -0.041 0.000 0.988 13 V HN 0.496 nan 8.190 nan 0.000 0.432 14 T N 6.027 120.564 114.554 -0.029 0.000 2.851 14 T HA 0.374 4.724 4.350 -0.000 0.000 0.298 14 T C 0.248 174.919 174.700 -0.049 0.000 0.977 14 T CA -0.175 61.903 62.100 -0.037 0.000 1.126 14 T CB 0.226 69.074 68.868 -0.034 0.000 0.916 14 T HN 0.367 nan 8.240 nan 0.000 0.529 15 L N 2.812 124.002 121.223 -0.055 0.000 2.559 15 L HA 0.235 4.575 4.340 -0.000 0.000 0.282 15 L C 1.682 178.518 176.870 -0.056 0.000 1.232 15 L CA 0.677 55.482 54.840 -0.057 0.000 0.885 15 L CB -0.093 41.930 42.059 -0.059 0.000 1.131 15 L HN 1.074 nan 8.230 nan 0.000 0.498 16 G N 1.327 110.090 108.800 -0.061 0.000 2.225 16 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.254 16 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.254 16 G C 0.287 175.148 174.900 -0.065 0.000 0.988 16 G CA 0.298 45.363 45.100 -0.059 0.000 0.625 16 G HN 0.805 nan 8.290 nan 0.000 0.527 17 T N -1.494 113.018 114.554 -0.069 0.000 2.948 17 T HA 0.746 5.096 4.350 -0.000 0.000 0.285 17 T C 0.341 174.985 174.700 -0.094 0.000 1.019 17 T CA 0.372 62.430 62.100 -0.071 0.000 1.013 17 T CB 1.969 70.803 68.868 -0.057 0.000 1.117 17 T HN 0.473 nan 8.240 nan 0.000 0.533 18 S N 0.521 116.164 115.700 -0.096 0.000 2.584 18 S HA 0.660 5.130 4.470 -0.000 0.000 0.273 18 S C 0.077 174.604 174.600 -0.122 0.000 1.311 18 S CA -0.685 57.441 58.200 -0.123 0.000 1.034 18 S CB 0.604 63.737 63.200 -0.111 0.000 0.939 18 S HN 1.085 nan 8.310 nan 0.000 0.513 19 A N 1.990 124.713 122.820 -0.162 0.000 2.380 19 A HA 0.807 5.127 4.320 -0.000 0.000 0.315 19 A C -0.503 176.977 177.584 -0.174 0.000 1.101 19 A CA -0.682 51.261 52.037 -0.157 0.000 0.771 19 A CB 1.295 20.181 19.000 -0.190 0.000 1.287 19 A HN 0.638 nan 8.150 nan 0.000 0.436 20 S N 0.616 116.232 115.700 -0.140 0.000 2.557 20 S HA 0.631 5.101 4.470 -0.000 0.000 0.291 20 S C -0.889 173.645 174.600 -0.110 0.000 1.116 20 S CA -0.251 57.873 58.200 -0.127 0.000 0.992 20 S CB 0.941 64.096 63.200 -0.075 0.000 1.028 20 S HN 0.520 nan 8.310 nan 0.000 0.484 21 I N 3.074 123.567 120.570 -0.128 0.000 2.410 21 I HA 0.309 4.479 4.170 -0.000 0.000 0.286 21 I C 0.391 176.570 176.117 0.104 0.000 1.009 21 I CA -0.449 60.824 61.300 -0.044 0.000 1.111 21 I CB 1.838 39.772 38.000 -0.110 0.000 1.262 21 I HN 0.670 nan 8.210 nan 0.000 0.443 22 S N 5.247 121.034 115.700 0.144 0.000 2.652 22 S HA 0.656 5.126 4.470 -0.000 0.000 0.270 22 S C -0.478 174.295 174.600 0.288 0.000 1.243 22 S CA -0.498 57.826 58.200 0.207 0.000 0.999 22 S CB 2.078 65.343 63.200 0.108 0.000 0.973 22 S HN 0.788 nan 8.310 nan 0.000 0.544 23 c N 1.795 120.571 118.600 0.294 0.000 3.241 23 c HA 0.775 5.345 4.570 -0.000 0.000 0.348 23 c C -1.108 173.125 174.090 0.238 0.000 1.180 23 c CA -0.510 55.955 56.329 0.225 0.000 1.273 23 c CB 1.208 43.790 42.510 0.120 0.000 1.620 23 c HN 1.221 nan 8.230 nan 0.000 0.510 24 R N 2.743 123.336 120.500 0.155 0.000 2.698 24 R HA 0.765 5.105 4.340 -0.000 0.000 0.275 24 R C -0.929 175.448 176.300 0.129 0.000 1.001 24 R CA 0.029 56.191 56.100 0.103 0.000 0.896 24 R CB 2.273 32.587 30.300 0.023 0.000 1.218 24 R HN 1.029 nan 8.270 nan 0.000 0.462 25 S N 0.503 116.295 115.700 0.154 0.000 2.532 25 S HA 0.205 4.675 4.470 -0.000 0.000 0.301 25 S C 0.838 175.475 174.600 0.062 0.000 1.083 25 S CA -0.302 57.975 58.200 0.128 0.000 1.025 25 S CB 1.781 65.114 63.200 0.221 0.000 1.056 25 S HN 0.724 nan 8.310 nan 0.000 0.494 26 T N -1.412 113.166 114.554 0.039 0.000 3.035 26 T HA 0.138 4.488 4.350 -0.000 0.000 0.268 26 T C 0.404 175.120 174.700 0.025 0.000 1.109 26 T CA 0.583 62.696 62.100 0.023 0.000 1.119 26 T CB -0.411 68.465 68.868 0.014 0.000 0.900 26 T HN 0.726 nan 8.240 nan 0.000 0.503 27 K N 0.918 121.343 120.400 0.042 0.000 2.469 27 K HA 0.479 4.799 4.320 -0.000 0.000 0.254 27 K C -0.709 175.941 176.600 0.083 0.000 0.939 27 K CA -0.638 55.676 56.287 0.045 0.000 0.812 27 K CB 2.296 34.815 32.500 0.030 0.000 1.301 27 K HN 0.011 nan 8.250 nan 0.000 0.433 28 S N 2.728 118.476 115.700 0.080 0.000 2.549 28 S HA 0.071 4.541 4.470 -0.000 0.000 0.286 28 S C 0.718 175.409 174.600 0.152 0.000 1.314 28 S CA -0.396 57.877 58.200 0.121 0.000 1.062 28 S CB 0.269 63.525 63.200 0.093 0.000 0.865 28 S HN 0.523 nan 8.310 nan 0.000 0.498 29 L N 4.830 126.190 121.223 0.228 0.000 2.607 29 L HA 0.362 4.702 4.340 -0.000 0.000 0.228 29 L C 0.483 177.492 176.870 0.231 0.000 1.123 29 L CA 0.329 55.289 54.840 0.201 0.000 0.890 29 L CB -0.408 41.744 42.059 0.156 0.000 1.103 29 L HN 0.623 nan 8.230 nan 0.000 0.468 30 L N 0.778 122.130 121.223 0.215 0.000 2.385 30 L HA 0.110 4.450 4.340 -0.000 0.000 0.281 30 L C 0.039 177.065 176.870 0.261 0.000 1.106 30 L CA 0.389 55.354 54.840 0.208 0.000 0.856 30 L CB -0.155 41.995 42.059 0.153 0.000 1.186 30 L HN 0.310 nan 8.230 nan 0.000 0.453 31 H N 2.663 121.852 119.070 0.199 0.000 2.505 31 H HA 0.101 4.657 4.556 -0.000 0.000 0.355 31 H C 1.153 176.557 175.328 0.128 0.000 1.179 31 H CA 0.063 56.225 56.048 0.189 0.000 1.343 31 H CB 1.477 31.442 29.762 0.337 0.000 1.501 31 H HN 0.812 nan 8.280 nan 0.000 0.569 32 S N 1.795 117.485 115.700 -0.017 0.000 2.500 32 S HA -0.207 4.263 4.470 -0.000 0.000 0.239 32 S C 1.168 175.636 174.600 -0.220 0.000 0.989 32 S CA 1.080 59.206 58.200 -0.123 0.000 0.951 32 S CB -0.320 62.828 63.200 -0.086 0.000 0.759 32 S HN 0.793 nan 8.310 nan 0.000 0.523 33 N N 1.215 119.679 118.700 -0.394 0.000 2.398 33 N HA 0.218 4.958 4.740 -0.000 0.000 0.188 33 N C 1.248 176.727 175.510 -0.051 0.000 1.122 33 N CA 0.654 53.588 53.050 -0.194 0.000 0.866 33 N CB -0.588 37.797 38.487 -0.169 0.000 0.970 33 N HN 0.574 nan 8.380 nan 0.000 0.462 34 G N -0.202 108.589 108.800 -0.016 0.000 2.199 34 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.254 34 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.254 34 G C -0.144 174.766 174.900 0.016 0.000 0.982 34 G CA 0.255 45.362 45.100 0.012 0.000 0.632 34 G HN 0.395 nan 8.290 nan 0.000 0.529 35 I N 1.627 122.213 120.570 0.026 0.000 2.428 35 I HA 0.395 4.565 4.170 -0.000 0.000 0.296 35 I C 0.174 176.218 176.117 -0.122 0.000 0.985 35 I CA -0.414 60.818 61.300 -0.114 0.000 1.260 35 I CB 1.719 39.558 38.000 -0.269 0.000 1.389 35 I HN -0.019 nan 8.210 nan 0.000 0.484 36 T N 5.510 119.955 114.554 -0.182 0.000 2.781 36 T HA 0.287 4.637 4.350 -0.000 0.000 0.305 36 T C -0.326 174.250 174.700 -0.206 0.000 1.001 36 T CA -0.247 61.817 62.100 -0.060 0.000 0.950 36 T CB -0.158 68.735 68.868 0.041 0.000 0.955 36 T HN 0.191 nan 8.240 nan 0.000 0.471 37 Y N 3.763 124.089 120.300 0.044 0.000 2.603 37 Y HA 0.376 4.926 4.550 -0.000 0.000 0.341 37 Y C 0.118 176.010 175.900 -0.014 0.000 1.272 37 Y CA -0.809 57.313 58.100 0.035 0.000 1.891 37 Y CB -0.362 38.116 38.460 0.029 0.000 1.910 37 Y HN 0.430 nan 8.280 nan 0.000 0.432 38 L N 3.433 124.638 121.223 -0.030 0.000 2.365 38 L HA 0.621 4.961 4.340 -0.000 0.000 0.273 38 L C -1.075 175.794 176.870 -0.001 0.000 1.000 38 L CA -1.235 53.481 54.840 -0.207 0.000 0.819 38 L CB 0.994 42.682 42.059 -0.618 0.000 1.284 38 L HN 0.297 nan 8.230 nan 0.000 0.418 39 Y N 1.367 121.556 120.300 -0.185 0.000 2.581 39 Y HA 0.841 5.391 4.550 -0.000 0.000 0.345 39 Y C -1.864 173.984 175.900 -0.086 0.000 1.036 39 Y CA -1.513 56.598 58.100 0.018 0.000 1.042 39 Y CB 1.159 39.722 38.460 0.171 0.000 1.289 39 Y HN 0.571 nan 8.280 nan 0.000 0.471 40 W N 2.283 123.709 121.300 0.211 0.000 2.819 40 W HA 0.625 5.284 4.660 -0.000 0.000 0.337 40 W C -1.417 175.265 176.519 0.272 0.000 1.077 40 W CA -0.882 56.531 57.345 0.112 0.000 1.226 40 W CB 1.704 31.232 29.460 0.113 0.000 1.419 40 W HN 0.620 nan 8.180 nan 0.000 0.502 41 Y N 0.838 121.371 120.300 0.389 0.000 2.581 41 Y HA 0.872 5.422 4.550 -0.000 0.000 0.345 41 Y C -1.721 174.294 175.900 0.191 0.000 1.036 41 Y CA -2.037 56.214 58.100 0.252 0.000 1.042 41 Y CB 1.073 39.657 38.460 0.208 0.000 1.289 41 Y HN 0.329 nan 8.280 nan 0.000 0.471 42 L N 2.454 123.809 121.223 0.220 0.000 2.365 42 L HA 0.619 4.959 4.340 -0.000 0.000 0.273 42 L C -1.148 175.767 176.870 0.074 0.000 1.000 42 L CA -0.700 54.093 54.840 -0.077 0.000 0.819 42 L CB 2.164 44.028 42.059 -0.326 0.000 1.284 42 L HN 0.857 nan 8.230 nan 0.000 0.418 43 Q N 3.684 123.522 119.800 0.065 0.000 2.401 43 Q HA 0.442 4.782 4.340 -0.000 0.000 0.260 43 Q C -1.348 174.674 176.000 0.037 0.000 1.034 43 Q CA -0.275 55.602 55.803 0.122 0.000 0.737 43 Q CB 0.974 29.893 28.738 0.301 0.000 1.227 43 Q HN 0.629 nan 8.270 nan 0.000 0.488 44 K N 3.734 124.140 120.400 0.010 0.000 2.098 44 K HA 0.420 4.740 4.320 -0.000 0.000 0.257 44 K C -2.338 174.281 176.600 0.032 0.000 0.999 44 K CA -2.042 54.251 56.287 0.011 0.000 0.924 44 K CB 0.618 33.121 32.500 0.004 0.000 1.028 44 K HN 0.430 nan 8.250 nan 0.000 0.466 45 P HA -0.026 nan 4.420 nan 0.000 0.259 45 P C -0.155 177.162 177.300 0.029 0.000 1.211 45 P CA 0.816 63.941 63.100 0.042 0.000 0.810 45 P CB 0.112 31.838 31.700 0.042 0.000 0.815 46 G N 2.276 111.094 108.800 0.030 0.000 2.326 46 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.286 46 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.286 46 G C -0.328 174.578 174.900 0.009 0.000 1.096 46 G CA -0.441 44.670 45.100 0.018 0.000 1.003 46 G HN 0.539 nan 8.290 nan 0.000 0.503 47 Q N -1.263 118.542 119.800 0.009 0.000 2.685 47 Q HA 0.622 4.962 4.340 -0.000 0.000 0.301 47 Q C -0.415 175.580 176.000 -0.007 0.000 0.924 47 Q CA -0.628 55.174 55.803 -0.001 0.000 0.755 47 Q CB 1.516 30.254 28.738 0.001 0.000 1.470 47 Q HN 0.393 nan 8.270 nan 0.000 0.434 48 S N 0.582 116.271 115.700 -0.019 0.000 2.601 48 S HA 0.455 4.925 4.470 -0.000 0.000 0.271 48 S C -2.357 172.224 174.600 -0.032 0.000 1.305 48 S CA -1.054 57.124 58.200 -0.036 0.000 1.022 48 S CB 0.410 63.582 63.200 -0.046 0.000 0.940 48 S HN 0.202 nan 8.310 nan 0.000 0.525 49 P HA 0.104 nan 4.420 nan 0.000 0.266 49 P C -1.214 176.074 177.300 -0.020 0.000 1.195 49 P CA 0.126 63.203 63.100 -0.038 0.000 0.768 49 P CB 0.228 31.794 31.700 -0.223 0.000 0.838 50 Q N 2.547 122.380 119.800 0.056 0.000 2.325 50 Q HA 0.381 4.721 4.340 -0.000 0.000 0.270 50 Q C -1.090 174.980 176.000 0.116 0.000 1.020 50 Q CA -1.079 54.749 55.803 0.042 0.000 0.785 50 Q CB 1.035 29.778 28.738 0.008 0.000 1.259 50 Q HN 0.277 nan 8.270 nan 0.000 0.452 51 L N 4.345 125.630 121.223 0.104 0.000 2.485 51 L HA 0.048 4.388 4.340 -0.000 0.000 0.275 51 L C -0.379 176.581 176.870 0.149 0.000 1.207 51 L CA 0.888 55.841 54.840 0.189 0.000 0.855 51 L CB 0.471 42.600 42.059 0.117 0.000 1.114 51 L HN 0.941 nan 8.230 nan 0.000 0.485 52 L N 4.387 125.740 121.223 0.217 0.000 2.541 52 L HA 0.379 4.719 4.340 -0.000 0.000 0.187 52 L C 0.068 177.048 176.870 0.183 0.000 1.098 52 L CA 0.057 54.953 54.840 0.094 0.000 0.846 52 L CB 0.328 42.416 42.059 0.048 0.000 1.151 52 L HN 0.477 nan 8.230 nan 0.000 0.492 53 I N -0.784 119.989 120.570 0.338 0.000 2.722 53 I HA 0.260 4.430 4.170 -0.000 0.000 0.295 53 I C -1.491 174.917 176.117 0.485 0.000 1.161 53 I CA -0.854 60.659 61.300 0.355 0.000 1.032 53 I CB 2.499 40.685 38.000 0.311 0.000 1.244 53 I HN -0.020 nan 8.210 nan 0.000 0.421 54 Y N 1.876 122.299 120.300 0.205 0.000 2.576 54 Y HA 0.515 5.065 4.550 0.000 0.000 0.346 54 Y C -0.094 175.860 175.900 0.090 0.000 1.018 54 Y CA -1.490 56.714 58.100 0.174 0.000 1.050 54 Y CB 1.116 39.628 38.460 0.087 0.000 1.280 54 Y HN 0.674 nan 8.280 nan 0.000 0.474 55 Q N 4.049 123.892 119.800 0.071 0.000 2.453 55 Q HA -0.304 4.036 4.340 -0.000 0.000 0.294 55 Q C 0.599 176.512 176.000 -0.145 0.000 1.295 55 Q CA 0.871 56.583 55.803 -0.152 0.000 0.853 55 Q CB -0.735 27.853 28.738 -0.250 0.000 1.193 55 Q HN 1.005 nan 8.270 nan 0.000 0.461 56 M N -2.685 116.897 119.600 -0.031 0.000 2.825 56 M HA -0.340 4.140 4.480 -0.000 0.000 0.154 56 M C 0.725 177.064 176.300 0.065 0.000 0.687 56 M CA 2.717 58.038 55.300 0.034 0.000 0.590 56 M CB -1.769 30.834 32.600 0.006 0.000 2.159 56 M HN 0.696 nan 8.290 nan 0.000 0.262 57 S N -0.940 114.738 115.700 -0.037 0.000 3.031 57 S HA 0.368 4.838 4.470 -0.000 0.000 0.253 57 S C -0.194 174.339 174.600 -0.113 0.000 0.996 57 S CA -0.638 57.541 58.200 -0.035 0.000 1.098 57 S CB 0.229 63.418 63.200 -0.018 0.000 1.042 57 S HN 0.475 nan 8.310 nan 0.000 0.593 58 N N 1.978 120.524 118.700 -0.258 0.000 2.424 58 N HA 0.449 5.189 4.740 -0.000 0.000 0.271 58 N C -1.229 174.163 175.510 -0.197 0.000 0.985 58 N CA -0.409 52.408 53.050 -0.388 0.000 0.921 58 N CB 1.555 39.441 38.487 -1.002 0.000 1.149 58 N HN 0.179 nan 8.380 nan 0.000 0.492 59 L N 1.602 122.818 121.223 -0.012 0.000 2.397 59 L HA 0.343 4.683 4.340 -0.000 0.000 0.271 59 L C 0.988 177.984 176.870 0.210 0.000 1.148 59 L CA -0.346 54.556 54.840 0.103 0.000 0.825 59 L CB 0.310 42.422 42.059 0.089 0.000 1.117 59 L HN 0.484 nan 8.230 nan 0.000 0.456 60 A N 2.039 124.995 122.820 0.227 0.000 2.327 60 A HA 0.526 4.846 4.320 -0.000 0.000 0.283 60 A C 0.440 178.092 177.584 0.114 0.000 1.127 60 A CA -0.417 51.745 52.037 0.209 0.000 0.810 60 A CB 0.107 19.195 19.000 0.146 0.000 1.066 60 A HN 0.698 nan 8.150 nan 0.000 0.492 61 S N 0.350 116.105 115.700 0.090 0.000 2.561 61 S HA 0.358 4.827 4.470 -0.000 0.000 0.294 61 S C 1.547 176.173 174.600 0.042 0.000 1.294 61 S CA 1.273 59.508 58.200 0.060 0.000 1.055 61 S CB 0.360 63.585 63.200 0.042 0.000 0.819 61 S HN 2.200 nan 8.310 nan 0.000 0.503 62 G N 1.352 110.177 108.800 0.041 0.000 2.241 62 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.244 62 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.244 62 G C 0.113 175.037 174.900 0.039 0.000 0.998 62 G CA -0.007 45.113 45.100 0.034 0.000 0.621 62 G HN 0.787 nan 8.290 nan 0.000 0.519 63 V N 4.541 124.480 119.914 0.040 0.000 2.427 63 V HA 0.414 4.534 4.120 -0.000 0.000 0.268 63 V C -0.759 175.404 176.094 0.115 0.000 1.046 63 V CA -1.004 61.317 62.300 0.034 0.000 0.970 63 V CB 1.016 32.833 31.823 -0.009 0.000 1.001 63 V HN 0.363 nan 8.190 nan 0.000 0.476 64 P HA 0.073 nan 4.420 nan 0.000 0.269 64 P C 0.395 177.828 177.300 0.220 0.000 1.215 64 P CA -0.318 62.897 63.100 0.190 0.000 0.780 64 P CB 0.469 32.289 31.700 0.200 0.000 0.898 65 N N 1.317 120.090 118.700 0.121 0.000 2.575 65 N HA -0.056 4.684 4.740 -0.000 0.000 0.192 65 N C 1.086 176.621 175.510 0.042 0.000 1.200 65 N CA -0.300 52.804 53.050 0.089 0.000 0.897 65 N CB -0.194 38.322 38.487 0.047 0.000 0.990 65 N HN 0.318 nan 8.380 nan 0.000 0.449 66 R N -0.272 120.236 120.500 0.012 0.000 2.189 66 R HA 0.050 4.390 4.340 -0.000 0.000 0.218 66 R C -0.213 175.908 176.300 -0.298 0.000 1.074 66 R CA 0.610 56.609 56.100 -0.169 0.000 0.991 66 R CB -0.049 30.086 30.300 -0.275 0.000 0.883 66 R HN 0.199 nan 8.270 nan 0.000 0.457 67 F N 0.581 120.506 119.950 -0.041 0.000 2.394 67 F HA 0.197 4.724 4.527 -0.000 0.000 0.340 67 F C 0.622 176.376 175.800 -0.077 0.000 1.105 67 F CA -0.257 57.700 58.000 -0.071 0.000 1.124 67 F CB 1.541 40.521 39.000 -0.034 0.000 1.145 67 F HN -0.121 nan 8.300 nan 0.000 0.505 68 S N 0.819 116.539 115.700 0.034 0.000 2.565 68 S HA 0.710 5.180 4.470 -0.000 0.000 0.269 68 S C -1.120 173.439 174.600 -0.069 0.000 1.153 68 S CA -0.904 57.293 58.200 -0.005 0.000 0.835 68 S CB 1.716 64.903 63.200 -0.021 0.000 1.122 68 S HN 0.626 nan 8.310 nan 0.000 0.462 69 S N 0.699 116.390 115.700 -0.015 0.000 2.547 69 S HA 0.891 5.361 4.470 -0.000 0.000 0.281 69 S C -0.867 173.800 174.600 0.112 0.000 1.118 69 S CA -0.026 58.194 58.200 0.033 0.000 0.947 69 S CB 1.194 64.480 63.200 0.143 0.000 1.053 69 S HN 1.739 nan 8.310 nan 0.000 0.482 70 S N 2.294 118.089 115.700 0.159 0.000 2.638 70 S HA 1.036 5.506 4.470 -0.000 0.000 0.274 70 S C -0.026 174.720 174.600 0.244 0.000 1.157 70 S CA -0.349 57.947 58.200 0.160 0.000 0.826 70 S CB 1.091 64.340 63.200 0.082 0.000 1.139 70 S HN 1.903 nan 8.310 nan 0.000 0.474 71 G N 0.315 109.233 108.800 0.197 0.000 2.361 71 G HA2 0.443 4.403 3.960 -0.000 0.000 0.305 71 G HA3 0.443 4.403 3.960 -0.000 0.000 0.305 71 G C -0.363 174.593 174.900 0.093 0.000 1.367 71 G CA -0.110 45.076 45.100 0.144 0.000 0.951 71 G HN 1.593 nan 8.290 nan 0.000 0.615 72 S N -1.000 114.652 115.700 -0.080 0.000 2.393 72 S HA 0.624 5.094 4.470 -0.000 0.000 0.255 72 S C 1.885 176.483 174.600 -0.004 0.000 1.210 72 S CA 0.927 59.094 58.200 -0.054 0.000 1.013 72 S CB 0.641 63.772 63.200 -0.115 0.000 1.055 72 S HN 2.066 nan 8.310 nan 0.000 0.483 73 G N -0.429 108.371 108.800 0.000 0.000 2.683 73 G HA2 0.155 4.115 3.960 -0.000 0.000 0.213 73 G HA3 0.155 4.115 3.960 -0.000 0.000 0.213 73 G C 1.161 176.113 174.900 0.086 0.000 1.142 73 G CA 0.860 46.047 45.100 0.144 0.000 0.793 73 G HN 0.905 nan 8.290 nan 0.000 0.534 74 T N -3.131 111.249 114.554 -0.290 0.000 2.958 74 T HA 0.243 4.593 4.350 -0.000 0.000 0.256 74 T C -0.203 174.040 174.700 -0.762 0.000 0.983 74 T CA -0.127 61.769 62.100 -0.340 0.000 0.924 74 T CB 0.734 69.518 68.868 -0.140 0.000 1.136 74 T HN 0.054 nan 8.240 nan 0.000 0.506 75 D N 0.687 120.449 120.400 -1.064 0.000 2.593 75 D HA 0.618 5.258 4.640 -0.000 0.000 0.251 75 D C -1.356 174.408 176.300 -0.893 0.000 1.140 75 D CA -0.447 53.090 54.000 -0.772 0.000 0.855 75 D CB 1.392 41.998 40.800 -0.322 0.000 1.267 75 D HN 0.252 nan 8.370 nan 0.000 0.532 76 F N 0.138 120.148 119.950 0.101 0.000 2.593 76 F HA 0.711 5.238 4.527 -0.000 0.000 0.320 76 F C 0.204 176.152 175.800 0.247 0.000 1.060 76 F CA -0.921 57.188 58.000 0.183 0.000 0.940 76 F CB 2.125 41.267 39.000 0.237 0.000 1.268 76 F HN -0.035 nan 8.300 nan 0.000 0.475 77 T N 2.620 117.430 114.554 0.427 0.000 2.928 77 T HA 0.460 4.810 4.350 -0.000 0.000 0.296 77 T C -1.425 173.299 174.700 0.040 0.000 1.000 77 T CA -0.429 61.806 62.100 0.226 0.000 0.989 77 T CB 1.586 70.506 68.868 0.086 0.000 1.005 77 T HN 0.505 nan 8.240 nan 0.000 0.442 78 L N 3.982 125.021 121.223 -0.307 0.000 2.276 78 L HA 0.637 4.977 4.340 -0.000 0.000 0.286 78 L C -0.246 176.386 176.870 -0.396 0.000 1.061 78 L CA -0.043 54.342 54.840 -0.759 0.000 0.807 78 L CB 0.416 41.531 42.059 -1.574 0.000 1.177 78 L HN 0.532 nan 8.230 nan 0.000 0.429 79 R N 5.786 126.111 120.500 -0.292 0.000 2.562 79 R HA 0.675 5.015 4.340 -0.000 0.000 0.298 79 R C -1.212 174.914 176.300 -0.290 0.000 0.961 79 R CA -0.595 55.364 56.100 -0.235 0.000 0.881 79 R CB 1.790 31.997 30.300 -0.155 0.000 1.159 79 R HN 0.630 nan 8.270 nan 0.000 0.450 80 I N 3.434 123.794 120.570 -0.350 0.000 2.439 80 I HA 0.224 4.394 4.170 -0.000 0.000 0.283 80 I C -0.199 175.697 176.117 -0.369 0.000 1.023 80 I CA -0.739 60.247 61.300 -0.523 0.000 1.100 80 I CB 1.483 39.116 38.000 -0.612 0.000 1.238 80 I HN 0.678 nan 8.210 nan 0.000 0.445 81 N N 2.915 121.416 118.700 -0.332 0.000 2.482 81 N HA 0.290 5.030 4.740 -0.000 0.000 0.279 81 N C -0.281 175.105 175.510 -0.206 0.000 1.182 81 N CA -0.492 52.427 53.050 -0.218 0.000 0.969 81 N CB 1.257 39.649 38.487 -0.158 0.000 1.201 81 N HN 0.475 nan 8.380 nan 0.000 0.523 82 T N -0.541 113.927 114.554 -0.143 0.000 3.626 82 T HA -0.143 4.207 4.350 -0.000 0.000 0.393 82 T C 0.122 174.745 174.700 -0.129 0.000 0.765 82 T CA 0.150 62.182 62.100 -0.114 0.000 2.006 82 T CB -1.693 67.119 68.868 -0.093 0.000 1.739 82 T HN 0.468 nan 8.240 nan 0.000 0.720 83 V N 1.757 121.588 119.914 -0.137 0.000 2.584 83 V HA 0.022 4.142 4.120 -0.000 0.000 0.303 83 V C 1.052 177.101 176.094 -0.076 0.000 1.035 83 V CA 0.674 62.898 62.300 -0.127 0.000 1.172 83 V CB 0.467 32.222 31.823 -0.114 0.000 0.896 83 V HN 0.553 nan 8.190 nan 0.000 0.486 84 E N 3.256 123.426 120.200 -0.050 0.000 2.212 84 E HA 0.558 4.908 4.350 -0.000 0.000 0.270 84 E C 0.976 177.575 176.600 -0.002 0.000 0.956 84 E CA -0.242 56.145 56.400 -0.021 0.000 0.825 84 E CB 1.589 31.288 29.700 -0.000 0.000 1.167 84 E HN 0.644 nan 8.360 nan 0.000 0.400 85 A N 2.201 125.014 122.820 -0.012 0.000 1.986 85 A HA -0.268 4.052 4.320 -0.000 0.000 0.220 85 A C 1.788 179.379 177.584 0.012 0.000 1.171 85 A CA 2.072 54.101 52.037 -0.015 0.000 0.640 85 A CB -0.757 18.223 19.000 -0.034 0.000 0.811 85 A HN 0.778 nan 8.150 nan 0.000 0.451 86 E N -0.443 119.775 120.200 0.029 0.000 2.478 86 E HA -0.120 4.230 4.350 -0.000 0.000 0.198 86 E C 0.274 176.937 176.600 0.104 0.000 1.046 86 E CA 0.841 57.273 56.400 0.052 0.000 0.870 86 E CB -0.229 29.502 29.700 0.052 0.000 0.818 86 E HN 0.474 nan 8.360 nan 0.000 0.527 87 D N 1.659 122.139 120.400 0.133 0.000 2.363 87 D HA -0.030 4.610 4.640 -0.000 0.000 0.220 87 D C 0.866 177.332 176.300 0.277 0.000 0.994 87 D CA 0.416 54.566 54.000 0.250 0.000 0.890 87 D CB 0.150 41.078 40.800 0.214 0.000 0.906 87 D HN 0.215 nan 8.370 nan 0.000 0.530 88 V N -1.314 118.696 119.914 0.160 0.000 2.901 88 V HA 0.559 4.679 4.120 -0.000 0.000 0.307 88 V C 0.805 176.987 176.094 0.147 0.000 1.084 88 V CA 0.227 62.619 62.300 0.153 0.000 1.184 88 V CB 0.648 32.512 31.823 0.068 0.000 0.941 88 V HN 0.280 nan 8.190 nan 0.000 0.493 89 G N 2.342 111.238 108.800 0.161 0.000 2.350 89 G HA2 0.373 4.333 3.960 -0.000 0.000 0.282 89 G HA3 0.373 4.333 3.960 -0.000 0.000 0.282 89 G C -1.322 173.617 174.900 0.066 0.000 1.314 89 G CA -0.282 44.853 45.100 0.058 0.000 0.915 89 G HN 1.427 nan 8.290 nan 0.000 0.499 90 V N 0.706 120.585 119.914 -0.058 0.000 2.384 90 V HA 0.560 4.680 4.120 -0.000 0.000 0.287 90 V C -1.073 174.862 176.094 -0.264 0.000 1.020 90 V CA -0.718 61.529 62.300 -0.087 0.000 0.850 90 V CB 1.020 32.779 31.823 -0.106 0.000 0.987 90 V HN 0.569 nan 8.190 nan 0.000 0.436 91 Y N 4.258 124.471 120.300 -0.144 0.000 2.341 91 Y HA 0.571 5.121 4.550 0.000 0.000 0.340 91 Y C -0.265 175.515 175.900 -0.200 0.000 0.997 91 Y CA -0.649 57.424 58.100 -0.044 0.000 1.149 91 Y CB 0.834 39.334 38.460 0.067 0.000 1.171 91 Y HN 0.536 nan 8.280 nan 0.000 0.494 92 Y N 2.195 122.408 120.300 -0.145 0.000 2.352 92 Y HA 0.498 5.048 4.550 -0.000 0.000 0.339 92 Y C 0.355 175.990 175.900 -0.441 0.000 0.992 92 Y CA -1.229 56.619 58.100 -0.421 0.000 1.100 92 Y CB 1.100 38.887 38.460 -1.122 0.000 1.192 92 Y HN 0.698 nan 8.280 nan 0.000 0.458 93 c N 0.944 119.326 118.600 -0.363 0.000 2.351 93 c HA 1.024 5.594 4.570 -0.000 0.000 0.359 93 c C 0.100 173.843 174.090 -0.578 0.000 1.193 93 c CA -0.678 55.121 56.329 -0.884 0.000 2.270 93 c CB 0.423 42.179 42.510 -1.257 0.000 2.369 93 c HN 1.046 nan 8.230 nan 0.000 0.553 94 A N 1.630 123.992 122.820 -0.763 0.000 2.601 94 A HA 0.777 5.097 4.320 -0.000 0.000 0.291 94 A C -1.476 175.761 177.584 -0.578 0.000 1.075 94 A CA -0.559 51.094 52.037 -0.640 0.000 0.671 94 A CB 1.280 19.864 19.000 -0.693 0.000 1.277 94 A HN 1.221 nan 8.150 nan 0.000 0.417 95 Q N -0.260 119.359 119.800 -0.301 0.000 2.353 95 Q HA 0.616 4.956 4.340 -0.000 0.000 0.268 95 Q C -0.724 175.336 176.000 0.100 0.000 1.045 95 Q CA -0.115 55.644 55.803 -0.073 0.000 0.811 95 Q CB 0.930 29.603 28.738 -0.108 0.000 1.305 95 Q HN 0.732 nan 8.270 nan 0.000 0.447 96 N N 2.067 120.894 118.700 0.212 0.000 2.553 96 N HA 0.176 4.916 4.740 -0.000 0.000 0.298 96 N C -0.254 175.257 175.510 0.002 0.000 1.596 96 N CA -0.207 52.912 53.050 0.115 0.000 0.910 96 N CB 0.461 39.007 38.487 0.099 0.000 1.336 96 N HN 0.481 nan 8.380 nan 0.000 0.497 97 L N 0.192 121.397 121.223 -0.030 0.000 2.145 97 L HA 0.344 4.684 4.340 -0.000 0.000 0.201 97 L C -0.078 176.647 176.870 -0.242 0.000 1.075 97 L CA 1.699 56.432 54.840 -0.178 0.000 0.773 97 L CB 0.116 42.147 42.059 -0.048 0.000 0.936 97 L HN 0.224 nan 8.230 nan 0.000 0.451 98 E N -1.211 118.900 120.200 -0.149 0.000 2.446 98 E HA 0.410 4.760 4.350 -0.000 0.000 0.276 98 E C -1.435 175.103 176.600 -0.103 0.000 0.969 98 E CA -0.862 55.456 56.400 -0.136 0.000 0.800 98 E CB 1.647 31.281 29.700 -0.110 0.000 1.341 98 E HN -0.038 nan 8.360 nan 0.000 0.460 99 L N 2.425 123.596 121.223 -0.087 0.000 2.375 99 L HA 0.430 4.770 4.340 -0.000 0.000 0.271 99 L C -1.803 175.033 176.870 -0.058 0.000 1.107 99 L CA -1.624 53.176 54.840 -0.067 0.000 0.806 99 L CB 0.237 42.264 42.059 -0.053 0.000 1.146 99 L HN 0.382 nan 8.230 nan 0.000 0.447 100 P HA 0.323 nan 4.420 nan 0.000 0.279 100 P C -2.748 174.495 177.300 -0.094 0.000 1.252 100 P CA -1.741 61.330 63.100 -0.049 0.000 0.811 100 P CB 0.548 32.234 31.700 -0.024 0.000 1.035 101 P HA 0.084 nan 4.420 nan 0.000 0.271 101 P C -0.358 176.653 177.300 -0.482 0.000 1.216 101 P CA 0.337 63.283 63.100 -0.257 0.000 0.771 101 P CB 0.409 32.020 31.700 -0.148 0.000 0.864 102 T N 0.041 114.189 114.554 -0.677 0.000 2.916 102 T HA 0.776 5.126 4.350 -0.000 0.000 0.292 102 T C -0.677 173.455 174.700 -0.947 0.000 1.055 102 T CA -0.606 61.115 62.100 -0.633 0.000 1.009 102 T CB 1.037 69.761 68.868 -0.240 0.000 1.118 102 T HN 0.179 nan 8.240 nan 0.000 0.497 103 F N -0.456 119.502 119.950 0.012 0.000 2.588 103 F HA 0.728 5.255 4.527 0.000 0.000 0.314 103 F C 0.898 176.707 175.800 0.015 0.000 1.069 103 F CA -1.130 56.874 58.000 0.006 0.000 0.931 103 F CB 1.531 40.575 39.000 0.073 0.000 1.260 103 F HN 0.997 nan 8.300 nan 0.000 0.465 104 G N -0.107 108.794 108.800 0.169 0.000 2.616 104 G HA2 0.438 4.398 3.960 -0.000 0.000 0.268 104 G HA3 0.438 4.398 3.960 -0.000 0.000 0.268 104 G C 0.448 175.479 174.900 0.219 0.000 1.213 104 G CA -0.176 44.989 45.100 0.109 0.000 0.926 104 G HN 0.934 nan 8.290 nan 0.000 0.523 105 A N -0.896 122.005 122.820 0.134 0.000 2.251 105 A HA 0.563 4.883 4.320 -0.000 0.000 0.209 105 A C 1.397 179.010 177.584 0.048 0.000 1.187 105 A CA 1.184 53.312 52.037 0.152 0.000 0.823 105 A CB -0.819 18.233 19.000 0.086 0.000 0.846 105 A HN 2.537 nan 8.150 nan 0.000 0.486 106 G N -1.517 107.181 108.800 -0.169 0.000 2.777 106 G HA2 0.028 3.988 3.960 -0.000 0.000 0.686 106 G HA3 0.028 3.988 3.960 -0.000 0.000 0.686 106 G C -0.451 174.251 174.900 -0.330 0.000 1.177 106 G CA -0.299 44.358 45.100 -0.739 0.000 0.775 106 G HN 0.620 nan 8.290 nan 0.000 0.613 107 T N 2.040 116.460 114.554 -0.224 0.000 2.786 107 T HA 0.529 4.879 4.350 -0.000 0.000 0.283 107 T C 0.365 175.074 174.700 0.015 0.000 0.992 107 T CA -0.536 61.536 62.100 -0.046 0.000 0.954 107 T CB 1.600 70.493 68.868 0.040 0.000 0.934 107 T HN 0.794 nan 8.240 nan 0.000 0.440 108 K N 3.385 123.797 120.400 0.020 0.000 2.312 108 K HA 0.383 4.703 4.320 -0.000 0.000 0.287 108 K C -0.347 176.316 176.600 0.106 0.000 1.062 108 K CA -0.722 55.610 56.287 0.076 0.000 0.934 108 K CB 0.251 32.786 32.500 0.058 0.000 1.027 108 K HN 0.393 nan 8.250 nan 0.000 0.478 109 L N 4.833 126.160 121.223 0.174 0.000 2.369 109 L HA 0.190 4.530 4.340 -0.000 0.000 0.279 109 L C -0.656 176.277 176.870 0.104 0.000 1.108 109 L CA 0.559 55.464 54.840 0.108 0.000 0.852 109 L CB 0.407 42.545 42.059 0.132 0.000 1.169 109 L HN 0.646 nan 8.230 nan 0.000 0.452 110 E N 6.353 126.599 120.200 0.077 0.000 2.200 110 E HA 0.288 4.638 4.350 -0.000 0.000 0.283 110 E C -0.962 175.694 176.600 0.093 0.000 1.015 110 E CA -0.530 55.935 56.400 0.108 0.000 0.819 110 E CB 1.721 31.479 29.700 0.098 0.000 1.081 110 E HN 0.467 nan 8.360 nan 0.000 0.397 111 L N 2.662 123.955 121.223 0.117 0.000 2.296 111 L HA 0.372 4.712 4.340 -0.000 0.000 0.286 111 L C 0.363 177.297 176.870 0.107 0.000 1.023 111 L CA -0.496 54.386 54.840 0.069 0.000 0.812 111 L CB 1.184 43.257 42.059 0.023 0.000 1.223 111 L HN 0.341 nan 8.230 nan 0.000 0.421 112 K N 4.234 124.663 120.400 0.049 0.000 2.130 112 K HA 0.651 4.971 4.320 -0.000 0.000 0.268 112 K C -0.358 176.143 176.600 -0.166 0.000 0.983 112 K CA -0.464 55.846 56.287 0.038 0.000 0.893 112 K CB 1.503 34.041 32.500 0.062 0.000 1.066 112 K HN 0.773 nan 8.250 nan 0.000 0.450 113 R N 1.187 121.418 120.500 -0.448 0.000 2.844 113 R HA 0.600 4.940 4.340 -0.000 0.000 0.264 113 R C -1.432 174.587 176.300 -0.468 0.000 1.077 113 R CA -1.131 54.682 56.100 -0.479 0.000 0.953 113 R CB 0.474 30.447 30.300 -0.545 0.000 1.272 113 R HN 0.481 nan 8.270 nan 0.000 0.447 114 A N 0.709 123.369 122.820 -0.268 0.000 2.407 114 A HA 0.204 4.524 4.320 -0.000 0.000 0.248 114 A C -0.379 177.201 177.584 -0.007 0.000 1.082 114 A CA -0.281 51.700 52.037 -0.094 0.000 0.785 114 A CB -0.058 18.915 19.000 -0.045 0.000 1.020 114 A HN 0.653 nan 8.150 nan 0.000 0.489 115 D N 0.212 120.710 120.400 0.163 0.000 2.449 115 D HA 0.389 5.029 4.640 -0.000 0.000 0.236 115 D C 0.156 176.596 176.300 0.234 0.000 1.149 115 D CA 1.516 55.706 54.000 0.317 0.000 0.878 115 D CB 0.951 41.906 40.800 0.259 0.000 1.198 115 D HN 0.731 nan 8.370 nan 0.000 0.446 116 A N 0.694 123.695 122.820 0.301 0.000 2.549 116 A HA 0.635 4.955 4.320 -0.000 0.000 0.297 116 A C -0.808 176.850 177.584 0.123 0.000 1.061 116 A CA -0.632 51.516 52.037 0.185 0.000 0.690 116 A CB 1.731 20.830 19.000 0.165 0.000 1.287 116 A HN 0.544 nan 8.150 nan 0.000 0.402 117 A N 2.404 125.262 122.820 0.062 0.000 2.302 117 A HA 0.837 5.157 4.320 -0.000 0.000 0.285 117 A C -2.505 175.070 177.584 -0.014 0.000 1.105 117 A CA -1.647 50.374 52.037 -0.025 0.000 0.816 117 A CB 0.056 19.068 19.000 0.021 0.000 1.067 117 A HN 0.583 nan 8.150 nan 0.000 0.489 118 P HA 0.129 nan 4.420 nan 0.000 0.287 118 P C -0.361 176.963 177.300 0.041 0.000 1.281 118 P CA 0.098 63.211 63.100 0.020 0.000 0.781 118 P CB 0.975 32.572 31.700 -0.173 0.000 0.903 119 T N 3.573 118.185 114.554 0.097 0.000 2.863 119 T HA 0.229 4.579 4.350 -0.000 0.000 0.299 119 T C 0.095 174.857 174.700 0.103 0.000 0.973 119 T CA -0.293 61.857 62.100 0.083 0.000 0.994 119 T CB -0.817 68.105 68.868 0.089 0.000 0.961 119 T HN 0.073 nan 8.240 nan 0.000 0.552 120 V N 5.032 124.981 119.914 0.059 0.000 2.686 120 V HA 0.470 4.590 4.120 -0.000 0.000 0.295 120 V C 0.425 176.557 176.094 0.063 0.000 1.055 120 V CA -0.366 61.967 62.300 0.054 0.000 1.050 120 V CB 1.548 33.359 31.823 -0.020 0.000 0.984 120 V HN 0.912 nan 8.190 nan 0.000 0.482 121 S N 4.529 120.290 115.700 0.103 0.000 2.720 121 S HA 0.525 4.995 4.470 -0.000 0.000 0.278 121 S C -0.663 173.916 174.600 -0.035 0.000 1.172 121 S CA -0.349 57.873 58.200 0.036 0.000 1.019 121 S CB 1.354 64.709 63.200 0.259 0.000 1.049 121 S HN 0.669 nan 8.310 nan 0.000 0.483 122 I N 3.302 123.745 120.570 -0.212 0.000 2.498 122 I HA 0.715 4.885 4.170 -0.000 0.000 0.301 122 I C -1.740 174.183 176.117 -0.324 0.000 0.984 122 I CA -0.921 60.342 61.300 -0.062 0.000 1.204 122 I CB 0.843 38.898 38.000 0.092 0.000 1.362 122 I HN 0.513 nan 8.210 nan 0.000 0.471 123 F N 6.631 126.593 119.950 0.020 0.000 2.569 123 F HA 0.561 5.088 4.527 -0.000 0.000 0.312 123 F C -2.338 173.371 175.800 -0.152 0.000 1.109 123 F CA -2.120 55.825 58.000 -0.092 0.000 0.919 123 F CB 1.649 40.575 39.000 -0.123 0.000 1.211 123 F HN 0.249 nan 8.300 nan 0.000 0.446 124 P HA 0.331 nan 4.420 nan 0.000 0.281 124 P C -2.787 174.341 177.300 -0.287 0.000 1.264 124 P CA -1.963 60.822 63.100 -0.526 0.000 0.824 124 P CB 0.659 31.713 31.700 -1.078 0.000 1.092 125 P HA -0.027 nan 4.420 nan 0.000 0.263 125 P C 0.395 177.574 177.300 -0.202 0.000 1.175 125 P CA 0.616 63.501 63.100 -0.357 0.000 0.761 125 P CB 0.046 31.363 31.700 -0.638 0.000 0.794 126 S N 1.116 116.732 115.700 -0.140 0.000 2.593 126 S HA 0.098 4.568 4.470 -0.000 0.000 0.269 126 S C 1.513 176.074 174.600 -0.064 0.000 1.334 126 S CA 0.166 58.316 58.200 -0.083 0.000 1.015 126 S CB 0.577 63.737 63.200 -0.067 0.000 0.912 126 S HN 0.492 nan 8.310 nan 0.000 0.541 127 S N 1.343 117.021 115.700 -0.037 0.000 2.368 127 S HA -0.194 4.276 4.470 -0.000 0.000 0.225 127 S C 1.416 176.003 174.600 -0.021 0.000 1.030 127 S CA 1.303 59.492 58.200 -0.018 0.000 0.999 127 S CB -0.897 62.298 63.200 -0.009 0.000 0.844 127 S HN 0.800 nan 8.310 nan 0.000 0.459 128 E N 1.635 121.819 120.200 -0.026 0.000 2.023 128 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 128 E C 2.310 178.891 176.600 -0.032 0.000 1.003 128 E CA 1.651 58.036 56.400 -0.025 0.000 0.809 128 E CB -0.473 29.211 29.700 -0.027 0.000 0.755 128 E HN 0.779 nan 8.360 nan 0.000 0.449 129 Q N 0.298 120.069 119.800 -0.048 0.000 2.181 129 Q HA -0.203 4.137 4.340 -0.000 0.000 0.205 129 Q C 2.071 178.041 176.000 -0.051 0.000 0.980 129 Q CA 1.237 57.005 55.803 -0.058 0.000 0.862 129 Q CB -0.124 28.561 28.738 -0.089 0.000 0.905 129 Q HN 0.310 nan 8.270 nan 0.000 0.429 130 L N 0.303 121.500 121.223 -0.044 0.000 2.056 130 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 130 L C 2.721 179.591 176.870 -0.001 0.000 1.078 130 L CA 1.680 56.511 54.840 -0.014 0.000 0.749 130 L CB -0.863 41.203 42.059 0.013 0.000 0.901 130 L HN 0.428 nan 8.230 nan 0.000 0.433 131 T N -3.623 110.928 114.554 -0.005 0.000 3.025 131 T HA -0.118 4.232 4.350 -0.000 0.000 0.270 131 T C 1.650 176.348 174.700 -0.005 0.000 1.126 131 T CA 1.116 63.215 62.100 -0.001 0.000 1.105 131 T CB -0.364 68.501 68.868 -0.004 0.000 0.884 131 T HN 0.422 nan 8.240 nan 0.000 0.522 132 S N -0.426 115.267 115.700 -0.011 0.000 2.540 132 S HA 0.527 4.997 4.470 -0.000 0.000 0.218 132 S C 1.847 176.441 174.600 -0.011 0.000 0.977 132 S CA 0.270 58.462 58.200 -0.013 0.000 0.918 132 S CB -0.281 62.907 63.200 -0.019 0.000 0.806 132 S HN 1.098 nan 8.310 nan 0.000 0.496 133 G N 0.367 109.164 108.800 -0.006 0.000 2.225 133 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.254 133 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.254 133 G C 0.452 175.348 174.900 -0.006 0.000 0.988 133 G CA -0.181 44.919 45.100 0.000 0.000 0.625 133 G HN 1.137 nan 8.290 nan 0.000 0.527 134 G N -0.447 108.337 108.800 -0.026 0.000 2.451 134 G HA2 0.766 4.726 3.960 -0.000 0.000 0.303 134 G HA3 0.766 4.726 3.960 -0.000 0.000 0.303 134 G C -0.133 174.715 174.900 -0.086 0.000 1.166 134 G CA 0.190 45.261 45.100 -0.048 0.000 0.884 134 G HN 1.696 nan 8.290 nan 0.000 0.514 135 A N 0.755 123.498 122.820 -0.128 0.000 2.684 135 A HA 0.628 4.948 4.320 -0.000 0.000 0.289 135 A C -0.133 177.269 177.584 -0.303 0.000 1.139 135 A CA -0.228 51.647 52.037 -0.271 0.000 0.793 135 A CB 0.616 19.456 19.000 -0.267 0.000 1.334 135 A HN 1.611 nan 8.150 nan 0.000 0.408 136 S N 0.938 116.461 115.700 -0.295 0.000 2.482 136 S HA 0.730 5.200 4.470 -0.000 0.000 0.303 136 S C -0.534 173.896 174.600 -0.283 0.000 1.091 136 S CA -0.723 57.319 58.200 -0.263 0.000 1.057 136 S CB 1.676 64.766 63.200 -0.182 0.000 1.031 136 S HN 1.614 nan 8.310 nan 0.000 0.485 137 V N 4.173 123.914 119.914 -0.288 0.000 2.398 137 V HA 0.693 4.813 4.120 -0.000 0.000 0.286 137 V C -0.872 175.220 176.094 -0.003 0.000 1.026 137 V CA -0.393 61.829 62.300 -0.130 0.000 0.868 137 V CB 1.190 32.974 31.823 -0.064 0.000 0.982 137 V HN 0.904 nan 8.190 nan 0.000 0.443 138 V N 6.343 126.320 119.914 0.106 0.000 2.628 138 V HA 0.667 4.787 4.120 -0.000 0.000 0.306 138 V C -0.213 175.950 176.094 0.116 0.000 1.045 138 V CA -0.469 61.869 62.300 0.064 0.000 0.905 138 V CB 1.669 33.370 31.823 -0.203 0.000 0.997 138 V HN 1.160 nan 8.190 nan 0.000 0.436 139 c N 2.721 121.326 118.600 0.007 0.000 2.701 139 c HA 0.797 5.367 4.570 -0.000 0.000 0.336 139 c C -0.963 173.033 174.090 -0.156 0.000 1.123 139 c CA -0.995 55.287 56.329 -0.078 0.000 1.326 139 c CB 0.148 42.630 42.510 -0.047 0.000 1.833 139 c HN 0.537 nan 8.230 nan 0.000 0.473 140 F N 2.213 122.283 119.950 0.199 0.000 2.399 140 F HA 0.781 5.308 4.527 -0.000 0.000 0.328 140 F C 0.146 175.996 175.800 0.084 0.000 1.084 140 F CA -1.361 56.716 58.000 0.128 0.000 1.053 140 F CB 1.163 40.256 39.000 0.155 0.000 1.209 140 F HN 0.376 nan 8.300 nan 0.000 0.502 141 L N 2.829 124.231 121.223 0.299 0.000 2.462 141 L HA 0.335 4.675 4.340 -0.000 0.000 0.255 141 L C -0.693 176.403 176.870 0.378 0.000 1.076 141 L CA -0.274 54.676 54.840 0.184 0.000 0.920 141 L CB 0.517 42.563 42.059 -0.023 0.000 1.214 141 L HN 0.533 nan 8.230 nan 0.000 0.472 142 N N 1.507 120.398 118.700 0.318 0.000 2.492 142 N HA 0.389 5.129 4.740 -0.000 0.000 0.289 142 N C -0.408 175.260 175.510 0.263 0.000 1.133 142 N CA -0.925 52.291 53.050 0.276 0.000 0.961 142 N CB 0.653 39.222 38.487 0.137 0.000 1.186 142 N HN 0.424 nan 8.380 nan 0.000 0.493 143 N N 0.187 118.971 118.700 0.140 0.000 2.696 143 N HA -0.203 4.537 4.740 -0.000 0.000 0.256 143 N C -1.375 174.218 175.510 0.138 0.000 1.031 143 N CA 0.715 53.800 53.050 0.058 0.000 0.730 143 N CB -1.496 37.019 38.487 0.047 0.000 0.894 143 N HN 0.398 nan 8.380 nan 0.000 0.544 144 F N -2.104 117.906 119.950 0.099 0.000 2.572 144 F HA 0.865 5.391 4.527 -0.000 0.000 0.342 144 F C -0.115 175.853 175.800 0.280 0.000 1.064 144 F CA -1.561 56.468 58.000 0.047 0.000 1.008 144 F CB 1.214 40.110 39.000 -0.172 0.000 1.303 144 F HN 0.034 nan 8.300 nan 0.000 0.492 145 Y N 0.557 121.083 120.300 0.376 0.000 2.424 145 Y HA 0.467 5.017 4.550 -0.000 0.000 0.323 145 Y C -3.105 173.116 175.900 0.535 0.000 1.174 145 Y CA -2.130 56.215 58.100 0.408 0.000 1.060 145 Y CB 2.153 40.748 38.460 0.225 0.000 1.314 145 Y HN 0.416 nan 8.280 nan 0.000 0.439 146 P HA 0.102 nan 4.420 nan 0.000 0.277 146 P C -0.223 177.039 177.300 -0.062 0.000 1.276 146 P CA -0.272 62.422 63.100 -0.676 0.000 0.788 146 P CB 0.663 32.046 31.700 -0.528 0.000 1.114 147 K N -0.252 119.897 120.400 -0.417 0.000 2.574 147 K HA -0.015 4.305 4.320 -0.000 0.000 0.193 147 K C -0.631 175.994 176.600 0.041 0.000 1.035 147 K CA 1.120 57.188 56.287 -0.365 0.000 0.982 147 K CB -0.797 30.933 32.500 -1.283 0.000 0.795 147 K HN 0.301 nan 8.250 nan 0.000 0.491 148 D N 1.557 121.958 120.400 0.001 0.000 2.295 148 D HA 0.361 5.001 4.640 -0.000 0.000 0.248 148 D C -0.139 176.180 176.300 0.032 0.000 1.154 148 D CA -0.099 53.879 54.000 -0.036 0.000 0.857 148 D CB 1.149 41.871 40.800 -0.129 0.000 1.117 148 D HN 0.184 nan 8.370 nan 0.000 0.468 149 I N 1.251 121.851 120.570 0.050 0.000 3.033 149 I HA 0.094 4.264 4.170 -0.000 0.000 0.306 149 I C -0.344 175.813 176.117 0.067 0.000 1.473 149 I CA -0.574 60.746 61.300 0.033 0.000 0.951 149 I CB 2.113 40.069 38.000 -0.074 0.000 1.338 149 I HN 0.238 nan 8.210 nan 0.000 0.518 150 N N 2.056 120.781 118.700 0.041 0.000 2.677 150 N HA 0.134 4.874 4.740 -0.000 0.000 0.242 150 N C -0.386 175.167 175.510 0.072 0.000 1.044 150 N CA 0.409 53.502 53.050 0.071 0.000 0.934 150 N CB 0.920 39.424 38.487 0.030 0.000 1.595 150 N HN 0.388 nan 8.380 nan 0.000 0.459 151 V N 0.981 120.889 119.914 -0.010 0.000 3.401 151 V HA -0.172 3.948 4.120 -0.000 0.000 0.488 151 V C -0.646 175.409 176.094 -0.065 0.000 0.682 151 V CA 0.503 62.757 62.300 -0.077 0.000 2.033 151 V CB -0.913 30.875 31.823 -0.058 0.000 2.477 151 V HN 0.755 nan 8.190 nan 0.000 0.503 152 K N 3.816 124.119 120.400 -0.162 0.000 2.501 152 K HA 0.618 4.938 4.320 -0.000 0.000 0.252 152 K C -1.447 175.043 176.600 -0.184 0.000 0.934 152 K CA -0.821 55.416 56.287 -0.084 0.000 0.797 152 K CB 1.590 34.065 32.500 -0.041 0.000 1.270 152 K HN 0.527 nan 8.250 nan 0.000 0.431 153 W N 2.841 124.135 121.300 -0.010 0.000 2.551 153 W HA 0.454 5.114 4.660 0.000 0.000 0.330 153 W C -0.356 176.138 176.519 -0.041 0.000 1.063 153 W CA -0.542 56.794 57.345 -0.015 0.000 1.222 153 W CB 1.626 31.089 29.460 0.006 0.000 1.349 153 W HN 0.224 nan 8.180 nan 0.000 0.536 154 K N 4.604 125.124 120.400 0.200 0.000 2.604 154 K HA 0.354 4.674 4.320 -0.000 0.000 0.247 154 K C -0.782 175.787 176.600 -0.052 0.000 0.956 154 K CA -0.716 55.593 56.287 0.038 0.000 0.896 154 K CB 1.273 33.755 32.500 -0.030 0.000 1.131 154 K HN 0.463 nan 8.250 nan 0.000 0.440 155 I N 0.018 120.494 120.570 -0.157 0.000 2.297 155 I HA 0.313 4.483 4.170 -0.000 0.000 0.291 155 I C -0.727 175.095 176.117 -0.491 0.000 1.033 155 I CA -0.390 60.646 61.300 -0.441 0.000 1.253 155 I CB 0.659 38.382 38.000 -0.462 0.000 1.396 155 I HN 0.555 nan 8.210 nan 0.000 0.476 156 D N 5.301 125.411 120.400 -0.483 0.000 2.723 156 D HA -0.179 4.461 4.640 -0.000 0.000 0.236 156 D C 1.247 177.427 176.300 -0.201 0.000 1.138 156 D CA 1.774 55.587 54.000 -0.311 0.000 0.676 156 D CB -1.090 39.536 40.800 -0.291 0.000 1.069 156 D HN 1.280 nan 8.370 nan 0.000 0.430 157 G N -1.328 107.370 108.800 -0.170 0.000 2.184 157 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.264 157 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.264 157 G C 0.383 175.225 174.900 -0.097 0.000 0.975 157 G CA 0.810 45.844 45.100 -0.110 0.000 0.642 157 G HN 0.894 nan 8.290 nan 0.000 0.536 158 S N -0.176 115.448 115.700 -0.126 0.000 2.593 158 S HA 0.581 5.051 4.470 -0.000 0.000 0.297 158 S C 0.099 174.661 174.600 -0.063 0.000 1.112 158 S CA -0.429 57.715 58.200 -0.094 0.000 1.043 158 S CB 1.030 64.159 63.200 -0.118 0.000 1.054 158 S HN 0.326 nan 8.310 nan 0.000 0.516 159 E N 2.006 122.188 120.200 -0.030 0.000 2.129 159 E HA 0.246 4.596 4.350 -0.000 0.000 0.283 159 E C -0.451 176.159 176.600 0.018 0.000 1.080 159 E CA -0.268 56.136 56.400 0.007 0.000 0.867 159 E CB 0.640 30.346 29.700 0.011 0.000 1.056 159 E HN 0.253 nan 8.360 nan 0.000 0.404 160 R N 2.695 123.228 120.500 0.055 0.000 2.360 160 R HA 0.078 4.418 4.340 -0.000 0.000 0.318 160 R C -0.135 176.221 176.300 0.093 0.000 0.950 160 R CA -0.240 55.888 56.100 0.048 0.000 0.837 160 R CB 0.458 30.766 30.300 0.015 0.000 1.165 160 R HN 0.594 nan 8.270 nan 0.000 0.458 161 Q N 1.906 121.745 119.800 0.065 0.000 2.140 161 Q HA 0.126 4.466 4.340 -0.000 0.000 0.227 161 Q C 0.094 176.118 176.000 0.040 0.000 0.798 161 Q CA -0.265 55.588 55.803 0.083 0.000 0.987 161 Q CB 0.226 29.018 28.738 0.090 0.000 1.161 161 Q HN 0.544 nan 8.270 nan 0.000 0.480 162 N N 2.412 121.121 118.700 0.013 0.000 2.009 162 N HA -0.126 4.614 4.740 -0.000 0.000 0.195 162 N C 1.270 176.770 175.510 -0.016 0.000 1.076 162 N CA 2.326 55.377 53.050 0.003 0.000 0.863 162 N CB -0.623 37.864 38.487 0.000 0.000 1.062 162 N HN 0.331 nan 8.380 nan 0.000 0.425 163 G N 0.289 109.059 108.800 -0.049 0.000 3.452 163 G HA2 0.263 4.223 3.960 -0.000 0.000 0.258 163 G HA3 0.263 4.223 3.960 -0.000 0.000 0.258 163 G C -0.613 174.212 174.900 -0.125 0.000 1.305 163 G CA -0.242 44.814 45.100 -0.073 0.000 1.514 163 G HN 0.288 nan 8.290 nan 0.000 0.593 164 V N 0.862 120.723 119.914 -0.090 0.000 2.427 164 V HA 0.718 4.838 4.120 -0.000 0.000 0.286 164 V C -0.986 175.107 176.094 -0.002 0.000 1.034 164 V CA -0.846 61.400 62.300 -0.090 0.000 0.893 164 V CB 1.463 33.291 31.823 0.009 0.000 0.982 164 V HN 0.134 nan 8.190 nan 0.000 0.452 165 L N 6.613 127.830 121.223 -0.009 0.000 2.362 165 L HA 0.584 4.924 4.340 -0.000 0.000 0.275 165 L C -0.154 176.702 176.870 -0.023 0.000 0.998 165 L CA 0.014 54.856 54.840 0.004 0.000 0.820 165 L CB 1.951 44.004 42.059 -0.009 0.000 1.270 165 L HN 0.667 nan 8.230 nan 0.000 0.415 166 N N 0.867 119.513 118.700 -0.089 0.000 2.314 166 N HA 0.723 5.463 4.740 -0.000 0.000 0.304 166 N C -1.188 174.009 175.510 -0.522 0.000 1.073 166 N CA -0.648 52.174 53.050 -0.380 0.000 0.822 166 N CB 2.097 40.234 38.487 -0.584 0.000 1.280 166 N HN 0.466 nan 8.380 nan 0.000 0.489 167 S N 1.427 116.767 115.700 -0.600 0.000 2.614 167 S HA 0.447 4.917 4.470 -0.000 0.000 0.288 167 S C -1.654 172.768 174.600 -0.296 0.000 1.137 167 S CA -0.696 57.337 58.200 -0.277 0.000 0.992 167 S CB 0.654 63.825 63.200 -0.050 0.000 1.026 167 S HN 0.483 nan 8.310 nan 0.000 0.486 168 W N 3.215 124.598 121.300 0.138 0.000 2.570 168 W HA 0.398 5.058 4.660 0.001 0.000 0.337 168 W C 0.594 177.192 176.519 0.131 0.000 1.067 168 W CA -0.787 56.654 57.345 0.159 0.000 1.229 168 W CB 1.718 31.268 29.460 0.150 0.000 1.355 168 W HN 0.738 nan 8.180 nan 0.000 0.555 169 T N -1.413 113.345 114.554 0.339 0.000 2.912 169 T HA 0.269 4.619 4.350 -0.000 0.000 0.280 169 T C -0.009 174.846 174.700 0.259 0.000 0.989 169 T CA -0.689 61.544 62.100 0.221 0.000 0.995 169 T CB 1.794 70.737 68.868 0.125 0.000 1.077 169 T HN 0.164 nan 8.240 nan 0.000 0.531 170 D N 0.335 120.841 120.400 0.177 0.000 2.398 170 D HA 0.135 4.775 4.640 -0.000 0.000 0.247 170 D C 0.262 176.620 176.300 0.096 0.000 1.227 170 D CA -0.303 53.809 54.000 0.187 0.000 0.980 170 D CB 0.550 41.423 40.800 0.121 0.000 1.106 170 D HN 0.654 nan 8.370 nan 0.000 0.493 171 Q N 0.902 120.716 119.800 0.024 0.000 2.274 171 Q HA -0.047 4.292 4.340 -0.000 0.000 0.280 171 Q C -0.422 175.440 176.000 -0.230 0.000 1.047 171 Q CA -0.197 55.350 55.803 -0.425 0.000 0.907 171 Q CB 0.518 29.047 28.738 -0.348 0.000 1.171 171 Q HN 0.226 nan 8.270 nan 0.000 0.381 172 D N 1.946 122.181 120.400 -0.275 0.000 2.531 172 D HA -0.058 4.582 4.640 -0.000 0.000 0.239 172 D C -0.056 176.183 176.300 -0.101 0.000 1.144 172 D CA 0.530 54.441 54.000 -0.148 0.000 0.869 172 D CB 0.910 41.622 40.800 -0.148 0.000 1.160 172 D HN 0.507 nan 8.370 nan 0.000 0.484 173 S N 3.223 118.892 115.700 -0.052 0.000 2.603 173 S HA -0.016 4.454 4.470 -0.000 0.000 0.229 173 S C 1.131 175.717 174.600 -0.023 0.000 0.972 173 S CA 0.336 58.523 58.200 -0.022 0.000 0.935 173 S CB 0.271 63.471 63.200 -0.000 0.000 0.769 173 S HN 0.431 nan 8.310 nan 0.000 0.536 174 K N -0.187 120.188 120.400 -0.041 0.000 2.585 174 K HA 0.219 4.539 4.320 -0.000 0.000 0.210 174 K C 0.720 177.289 176.600 -0.051 0.000 1.504 174 K CA 0.345 56.611 56.287 -0.036 0.000 1.029 174 K CB 0.024 32.508 32.500 -0.028 0.000 1.332 174 K HN 0.115 nan 8.250 nan 0.000 0.569 175 D N 0.494 120.851 120.400 -0.071 0.000 2.423 175 D HA 0.077 4.717 4.640 -0.000 0.000 0.212 175 D C -0.021 176.209 176.300 -0.116 0.000 1.060 175 D CA 0.476 54.427 54.000 -0.082 0.000 0.872 175 D CB 0.538 41.292 40.800 -0.076 0.000 1.012 175 D HN -0.057 nan 8.370 nan 0.000 0.503 176 S N -0.804 114.811 115.700 -0.142 0.000 3.261 176 S HA -0.196 4.274 4.470 -0.000 0.000 0.287 176 S C 0.658 175.109 174.600 -0.248 0.000 1.281 176 S CA 1.107 59.199 58.200 -0.182 0.000 1.053 176 S CB -2.300 60.810 63.200 -0.151 0.000 1.251 176 S HN 0.653 nan 8.310 nan 0.000 0.659 177 T N -1.411 112.993 114.554 -0.249 0.000 2.880 177 T HA 0.743 5.093 4.350 -0.000 0.000 0.279 177 T C -0.321 174.039 174.700 -0.567 0.000 0.990 177 T CA -0.553 61.407 62.100 -0.233 0.000 0.938 177 T CB 0.872 69.680 68.868 -0.101 0.000 1.206 177 T HN 0.156 nan 8.240 nan 0.000 0.573 178 Y N -0.926 119.158 120.300 -0.360 0.000 2.524 178 Y HA 0.662 5.212 4.550 -0.000 0.000 0.344 178 Y C 0.302 175.722 175.900 -0.801 0.000 1.012 178 Y CA -0.832 56.928 58.100 -0.567 0.000 1.068 178 Y CB 2.710 40.743 38.460 -0.712 0.000 1.249 178 Y HN 0.764 nan 8.280 nan 0.000 0.468 179 S N 2.913 118.539 115.700 -0.123 0.000 2.570 179 S HA 0.712 5.182 4.470 -0.000 0.000 0.286 179 S C -1.289 173.540 174.600 0.382 0.000 1.099 179 S CA -0.862 57.439 58.200 0.169 0.000 0.913 179 S CB 1.921 65.172 63.200 0.085 0.000 1.085 179 S HN 0.647 nan 8.310 nan 0.000 0.480 180 M N 1.873 121.743 119.600 0.451 0.000 2.531 180 M HA 0.571 5.051 4.480 -0.000 0.000 0.286 180 M C -1.566 174.813 176.300 0.130 0.000 1.232 180 M CA -0.397 55.004 55.300 0.168 0.000 0.877 180 M CB 2.223 34.880 32.600 0.095 0.000 1.726 180 M HN 0.655 nan 8.290 nan 0.000 0.463 181 S N 1.436 117.132 115.700 -0.007 0.000 2.500 181 S HA 0.663 5.132 4.470 -0.000 0.000 0.301 181 S C -1.419 173.169 174.600 -0.019 0.000 1.092 181 S CA -0.403 57.887 58.200 0.151 0.000 1.030 181 S CB 1.719 65.061 63.200 0.237 0.000 1.031 181 S HN 0.682 nan 8.310 nan 0.000 0.483 182 S N 2.928 118.667 115.700 0.065 0.000 2.561 182 S HA 0.697 5.167 4.470 -0.000 0.000 0.303 182 S C -1.196 173.573 174.600 0.281 0.000 1.110 182 S CA -0.359 57.939 58.200 0.163 0.000 1.034 182 S CB 1.152 64.488 63.200 0.228 0.000 1.010 182 S HN 0.726 nan 8.310 nan 0.000 0.482 183 T N 5.126 119.767 114.554 0.146 0.000 2.847 183 T HA 0.358 4.708 4.350 -0.000 0.000 0.291 183 T C -1.023 173.542 174.700 -0.226 0.000 0.998 183 T CA -0.398 61.696 62.100 -0.009 0.000 0.967 183 T CB 1.001 69.841 68.868 -0.046 0.000 0.954 183 T HN 0.519 nan 8.240 nan 0.000 0.441 184 L N 5.479 126.355 121.223 -0.577 0.000 2.282 184 L HA 0.482 4.822 4.340 -0.000 0.000 0.287 184 L C 0.442 177.068 176.870 -0.406 0.000 1.075 184 L CA -0.075 54.332 54.840 -0.722 0.000 0.839 184 L CB 0.008 41.245 42.059 -1.370 0.000 1.219 184 L HN 0.708 nan 8.230 nan 0.000 0.434 185 T N 3.735 118.137 114.554 -0.252 0.000 2.799 185 T HA 0.741 5.091 4.350 -0.000 0.000 0.286 185 T C -0.351 174.276 174.700 -0.122 0.000 0.973 185 T CA -0.665 61.332 62.100 -0.171 0.000 1.035 185 T CB 1.259 70.056 68.868 -0.118 0.000 0.932 185 T HN 0.590 nan 8.240 nan 0.000 0.469 186 L N -0.888 120.277 121.223 -0.096 0.000 2.720 186 L HA 0.787 5.127 4.340 -0.000 0.000 0.261 186 L C 0.021 176.885 176.870 -0.011 0.000 1.046 186 L CA -1.223 53.598 54.840 -0.031 0.000 0.886 186 L CB 0.645 42.716 42.059 0.020 0.000 1.493 186 L HN 0.784 nan 8.230 nan 0.000 0.407 187 T N -2.517 112.052 114.554 0.025 0.000 2.926 187 T HA 0.214 4.564 4.350 -0.000 0.000 0.307 187 T C 0.877 175.624 174.700 0.078 0.000 1.059 187 T CA 0.269 62.389 62.100 0.034 0.000 1.122 187 T CB 0.809 69.697 68.868 0.034 0.000 0.972 187 T HN 0.998 nan 8.240 nan 0.000 0.545 188 K N 1.396 121.837 120.400 0.068 0.000 2.103 188 K HA -0.197 4.123 4.320 -0.000 0.000 0.207 188 K C 1.422 178.107 176.600 0.141 0.000 1.048 188 K CA 1.878 58.242 56.287 0.128 0.000 0.930 188 K CB -0.250 32.299 32.500 0.082 0.000 0.716 188 K HN 0.693 nan 8.250 nan 0.000 0.444 189 D N 0.590 121.037 120.400 0.078 0.000 2.123 189 D HA -0.191 4.449 4.640 -0.000 0.000 0.196 189 D C 1.900 178.227 176.300 0.045 0.000 0.992 189 D CA 1.326 55.354 54.000 0.047 0.000 0.833 189 D CB -0.063 40.752 40.800 0.025 0.000 0.954 189 D HN 0.372 nan 8.370 nan 0.000 0.455 190 E N 0.326 120.573 120.200 0.078 0.000 2.072 190 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 190 E C 2.077 178.783 176.600 0.177 0.000 0.985 190 E CA 0.734 57.189 56.400 0.092 0.000 0.801 190 E CB -0.559 29.213 29.700 0.120 0.000 0.750 190 E HN 0.307 nan 8.360 nan 0.000 0.452 191 Y N 1.618 121.980 120.300 0.104 0.000 2.128 191 Y HA -0.149 4.401 4.550 -0.001 0.000 0.284 191 Y C 1.670 177.686 175.900 0.194 0.000 1.154 191 Y CA 2.090 60.293 58.100 0.173 0.000 1.149 191 Y CB -0.130 38.354 38.460 0.040 0.000 0.976 191 Y HN 0.062 nan 8.280 nan 0.000 0.505 192 E N 0.243 120.394 120.200 -0.082 0.000 2.478 192 E HA -0.134 4.216 4.350 -0.000 0.000 0.198 192 E C 1.920 178.433 176.600 -0.145 0.000 1.046 192 E CA 0.511 56.803 56.400 -0.179 0.000 0.870 192 E CB -0.314 29.344 29.700 -0.070 0.000 0.818 192 E HN 0.496 nan 8.360 nan 0.000 0.527 193 R N 0.401 120.801 120.500 -0.167 0.000 2.323 193 R HA -0.028 4.312 4.340 -0.000 0.000 0.198 193 R C 0.087 176.029 176.300 -0.597 0.000 0.988 193 R CA 0.506 56.398 56.100 -0.347 0.000 1.041 193 R CB 0.199 30.257 30.300 -0.403 0.000 0.926 193 R HN 0.100 nan 8.270 nan 0.000 0.476 194 H N -2.504 116.548 119.070 -0.029 0.000 2.977 194 H HA 0.247 4.803 4.556 0.000 0.000 0.350 194 H C -0.340 174.955 175.328 -0.056 0.000 1.238 194 H CA -0.764 55.233 56.048 -0.086 0.000 1.124 194 H CB 1.603 31.245 29.762 -0.199 0.000 1.866 194 H HN -0.014 nan 8.280 nan 0.000 0.550 195 N N -0.835 117.893 118.700 0.046 0.000 2.325 195 N HA 0.120 4.860 4.740 -0.000 0.000 0.220 195 N C 0.518 176.070 175.510 0.070 0.000 1.176 195 N CA -0.014 53.085 53.050 0.082 0.000 0.861 195 N CB 1.767 40.279 38.487 0.042 0.000 1.230 195 N HN 0.482 nan 8.380 nan 0.000 0.479 196 G N 0.460 109.157 108.800 -0.171 0.000 2.368 196 G HA2 0.530 4.490 3.960 -0.000 0.000 0.320 196 G HA3 0.530 4.490 3.960 -0.000 0.000 0.320 196 G C -1.679 172.897 174.900 -0.540 0.000 1.158 196 G CA -0.056 44.904 45.100 -0.232 0.000 0.912 196 G HN 0.078 nan 8.290 nan 0.000 0.456 197 Y N 0.929 120.969 120.300 -0.434 0.000 2.326 197 Y HA 0.473 5.023 4.550 0.000 0.000 0.329 197 Y C 0.434 176.146 175.900 -0.314 0.000 0.973 197 Y CA -0.707 57.169 58.100 -0.374 0.000 1.162 197 Y CB 2.561 40.710 38.460 -0.519 0.000 1.147 197 Y HN 0.440 nan 8.280 nan 0.000 0.456 198 T N 2.262 116.815 114.554 -0.001 0.000 2.829 198 T HA 0.310 4.660 4.350 -0.000 0.000 0.280 198 T C -1.024 173.574 174.700 -0.170 0.000 0.999 198 T CA -0.542 61.515 62.100 -0.071 0.000 0.983 198 T CB 1.200 70.013 68.868 -0.091 0.000 0.968 198 T HN 0.733 nan 8.240 nan 0.000 0.446 199 c N 4.103 122.496 118.600 -0.345 0.000 2.264 199 c HA 0.510 5.080 4.570 -0.000 0.000 0.322 199 c C 0.230 174.070 174.090 -0.417 0.000 1.210 199 c CA -0.587 55.326 56.329 -0.694 0.000 1.539 199 c CB -1.160 40.958 42.510 -0.653 0.000 2.167 199 c HN 0.992 nan 8.230 nan 0.000 0.463 200 E N 3.835 123.798 120.200 -0.395 0.000 2.156 200 E HA 0.624 4.974 4.350 -0.000 0.000 0.279 200 E C -0.591 175.883 176.600 -0.210 0.000 0.965 200 E CA -0.251 56.009 56.400 -0.232 0.000 0.789 200 E CB 1.335 30.939 29.700 -0.159 0.000 1.098 200 E HN 0.849 nan 8.360 nan 0.000 0.397 201 A N 4.006 126.734 122.820 -0.153 0.000 2.399 201 A HA 0.307 4.627 4.320 -0.000 0.000 0.327 201 A C -0.499 177.041 177.584 -0.073 0.000 1.367 201 A CA -0.619 51.340 52.037 -0.130 0.000 0.842 201 A CB 0.989 19.903 19.000 -0.144 0.000 1.142 201 A HN 0.533 nan 8.150 nan 0.000 0.495 202 T N 2.912 117.434 114.554 -0.052 0.000 2.875 202 T HA 0.263 4.613 4.350 -0.000 0.000 0.307 202 T C -0.163 174.546 174.700 0.015 0.000 1.013 202 T CA 0.382 62.472 62.100 -0.017 0.000 0.970 202 T CB -0.576 68.277 68.868 -0.026 0.000 0.986 202 T HN 0.708 nan 8.240 nan 0.000 0.536 203 H N 2.547 121.572 119.070 -0.074 0.000 2.488 203 H HA 0.347 4.903 4.556 0.000 0.000 0.347 203 H C 0.530 175.845 175.328 -0.022 0.000 1.174 203 H CA -0.818 55.193 56.048 -0.062 0.000 1.307 203 H CB 0.838 30.571 29.762 -0.049 0.000 1.517 203 H HN 0.080 nan 8.280 nan 0.000 0.554 204 K N 3.193 123.300 120.400 -0.488 0.000 2.989 204 K HA 0.168 4.488 4.320 -0.000 0.000 0.264 204 K C -0.690 175.829 176.600 -0.134 0.000 1.228 204 K CA 0.099 56.223 56.287 -0.271 0.000 1.186 204 K CB -1.118 31.207 32.500 -0.293 0.000 1.409 204 K HN 0.567 nan 8.250 nan 0.000 0.271 205 T N -1.826 112.725 114.554 -0.005 0.000 2.886 205 T HA 0.175 4.525 4.350 -0.000 0.000 0.330 205 T C 0.381 175.121 174.700 0.066 0.000 1.488 205 T CA -0.590 61.554 62.100 0.072 0.000 1.054 205 T CB 1.576 70.558 68.868 0.189 0.000 1.348 205 T HN 0.159 nan 8.240 nan 0.000 0.489 206 S N 0.251 115.982 115.700 0.051 0.000 2.242 206 S HA -0.298 4.172 4.470 -0.000 0.000 0.233 206 S C 1.394 176.007 174.600 0.021 0.000 1.183 206 S CA 2.510 60.732 58.200 0.037 0.000 1.639 206 S CB -1.801 61.425 63.200 0.042 0.000 2.135 206 S HN 1.433 nan 8.310 nan 0.000 0.602 207 T N -0.145 114.419 114.554 0.016 0.000 8.466 207 T HA -0.245 4.105 4.350 -0.000 0.000 0.319 207 T C 0.102 174.803 174.700 0.002 0.000 2.022 207 T CA 1.626 63.729 62.100 0.004 0.000 3.147 207 T CB -1.701 67.168 68.868 0.002 0.000 2.153 207 T HN 1.585 nan 8.240 nan 0.000 1.109 208 S N 1.511 117.215 115.700 0.007 0.000 2.438 208 S HA 0.626 5.096 4.470 -0.000 0.000 0.316 208 S C -2.754 171.846 174.600 0.000 0.000 1.084 208 S CA -1.471 56.730 58.200 0.001 0.000 1.107 208 S CB 1.548 64.749 63.200 0.002 0.000 0.981 208 S HN 0.052 nan 8.310 nan 0.000 0.466 209 P HA 0.207 nan 4.420 nan 0.000 0.268 209 P C -0.676 176.607 177.300 -0.029 0.000 1.205 209 P CA -0.205 62.881 63.100 -0.023 0.000 0.771 209 P CB 0.305 31.983 31.700 -0.037 0.000 0.858 210 I N 3.452 124.000 120.570 -0.036 0.000 2.241 210 I HA 0.076 4.246 4.170 -0.000 0.000 0.294 210 I C 0.592 176.669 176.117 -0.067 0.000 1.145 210 I CA -0.729 60.547 61.300 -0.041 0.000 1.261 210 I CB 0.001 37.979 38.000 -0.037 0.000 1.475 210 I HN 0.128 nan 8.210 nan 0.000 0.533 211 V N 3.709 123.585 119.914 -0.065 0.000 2.834 211 V HA 0.589 4.709 4.120 -0.000 0.000 0.301 211 V C -0.056 175.992 176.094 -0.077 0.000 1.066 211 V CA -0.385 61.863 62.300 -0.086 0.000 1.052 211 V CB 1.406 33.184 31.823 -0.075 0.000 1.021 211 V HN 0.459 nan 8.190 nan 0.000 0.480 212 K N 2.253 122.594 120.400 -0.098 0.000 2.543 212 K HA 0.702 5.022 4.320 -0.000 0.000 0.255 212 K C -0.900 175.661 176.600 -0.065 0.000 0.934 212 K CA -0.097 56.149 56.287 -0.069 0.000 0.810 212 K CB 2.177 34.634 32.500 -0.072 0.000 1.315 212 K HN 1.283 nan 8.250 nan 0.000 0.433 213 S N 0.786 116.476 115.700 -0.016 0.000 2.615 213 S HA 0.828 5.298 4.470 -0.000 0.000 0.269 213 S C -0.986 173.661 174.600 0.079 0.000 1.161 213 S CA -0.917 57.263 58.200 -0.033 0.000 0.817 213 S CB 1.407 64.551 63.200 -0.093 0.000 1.131 213 S HN 0.468 nan 8.310 nan 0.000 0.467 214 F N 0.000 120.016 119.950 0.111 0.000 2.286 214 F HA 0.000 4.527 4.527 0.000 0.000 0.279 214 F CA 0.000 58.060 58.000 0.100 0.000 1.383 214 F CB 0.000 39.054 39.000 0.091 0.000 1.145 214 F HN 0.000 nan 8.300 nan 0.000 0.574