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 1m98_1_A DATA FIRST_RESID 2 DATA SEQUENCE PFTIDTARSI FPETLAADVV PATIARFKQL SAEDQLALIW FAYLEMGKTI DATA SEQUENCE TIAAPGAANM QFAENTLQEI RQMTPLQQTQ AMCDLANRTD TPICRTYASW DATA SEQUENCE SPNIKLGFWY ELGRFMDQGL VAPIPEGYKL SANANAILVT IQGIDPGQQI DATA SEQUENCE TVLRNCVVDM GFDTSKLGSY QRVAEPVVPP QEMSQRTKVQ IEGVTNSTVL DATA SEQUENCE QYMDNLNAND FDNLISLFAE DGALQPPFQK PIVGKENTLR FFREECQNLK DATA SEQUENCE LIPERGVSEP TEDGYTQIKV TGKVQTPWFG GNVGMNIAWR FLLNPENKVF DATA SEQUENCE FVAIDLLASP KELLNL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.142 177.300 -0.264 0.000 1.155 2 P CA 0.000 63.041 63.100 -0.099 0.000 0.800 2 P CB 0.000 31.731 31.700 0.052 0.000 0.726 3 F N 1.685 121.481 119.950 -0.257 0.000 2.379 3 F HA 0.585 5.109 4.527 -0.004 0.000 0.332 3 F C 1.150 176.999 175.800 0.082 0.000 1.096 3 F CA -0.166 57.746 58.000 -0.148 0.000 1.105 3 F CB 1.310 40.158 39.000 -0.253 0.000 1.189 3 F HN -0.083 nan 8.300 nan 0.000 0.515 4 T N -1.026 113.693 114.554 0.276 0.000 2.940 4 T HA 0.516 4.861 4.350 -0.009 0.000 0.288 4 T C 1.099 175.860 174.700 0.101 0.000 1.045 4 T CA -0.680 61.582 62.100 0.269 0.000 1.018 4 T CB 1.056 69.972 68.868 0.080 0.000 1.151 4 T HN 0.493 nan 8.240 nan 0.000 0.529 5 I N 0.437 120.947 120.570 -0.099 0.000 2.163 5 I HA -0.140 4.024 4.170 -0.009 0.000 0.243 5 I C 2.462 178.337 176.117 -0.403 0.000 1.085 5 I CA 1.966 63.016 61.300 -0.416 0.000 1.347 5 I CB -0.421 37.383 38.000 -0.327 0.000 1.044 5 I HN 0.828 nan 8.210 nan 0.000 0.408 6 D N 0.384 120.653 120.400 -0.217 0.000 2.133 6 D HA -0.191 4.444 4.640 -0.009 0.000 0.195 6 D C 2.036 178.226 176.300 -0.184 0.000 0.997 6 D CA 1.771 55.660 54.000 -0.186 0.000 0.840 6 D CB 0.072 40.810 40.800 -0.102 0.000 0.947 6 D HN 0.202 nan 8.370 nan 0.000 0.452 7 T N -0.593 113.884 114.554 -0.129 0.000 2.821 7 T HA -0.040 4.304 4.350 -0.009 0.000 0.267 7 T C 1.935 176.604 174.700 -0.052 0.000 1.046 7 T CA 1.173 63.227 62.100 -0.077 0.000 1.139 7 T CB -0.446 68.388 68.868 -0.057 0.000 0.871 7 T HN 0.265 nan 8.240 nan 0.000 0.454 8 A N 1.927 124.656 122.820 -0.152 0.000 2.024 8 A HA -0.149 4.166 4.320 -0.009 0.000 0.220 8 A C 2.321 179.682 177.584 -0.371 0.000 1.164 8 A CA 1.275 53.148 52.037 -0.273 0.000 0.643 8 A CB -0.505 18.114 19.000 -0.635 0.000 0.806 8 A HN 0.420 nan 8.150 nan 0.000 0.451 9 R N -0.136 120.068 120.500 -0.493 0.000 2.152 9 R HA -0.052 4.283 4.340 -0.009 0.000 0.232 9 R C 1.464 177.776 176.300 0.019 0.000 1.117 9 R CA 1.390 57.370 56.100 -0.201 0.000 0.981 9 R CB -0.246 29.953 30.300 -0.169 0.000 0.870 9 R HN 0.458 nan 8.270 nan 0.000 0.451 10 S N 1.074 116.769 115.700 -0.010 0.000 2.631 10 S HA 0.118 4.583 4.470 -0.009 0.000 0.217 10 S C 0.848 175.479 174.600 0.050 0.000 0.958 10 S CA -0.255 57.962 58.200 0.027 0.000 0.920 10 S CB -0.309 62.890 63.200 -0.000 0.000 0.776 10 S HN 0.292 nan 8.310 nan 0.000 0.517 11 I N -1.346 119.273 120.570 0.081 0.000 2.634 11 I HA 0.287 4.451 4.170 -0.009 0.000 0.284 11 I C -0.419 175.774 176.117 0.126 0.000 1.124 11 I CA -0.615 60.690 61.300 0.008 0.000 1.417 11 I CB -0.313 37.687 38.000 0.000 0.000 1.396 11 I HN 0.079 nan 8.210 nan 0.000 0.571 12 F N 3.126 123.121 119.950 0.077 0.000 2.807 12 F HA -0.095 4.428 4.527 -0.007 0.000 0.297 12 F C -1.691 174.138 175.800 0.049 0.000 1.024 12 F CA 0.041 58.078 58.000 0.061 0.000 1.008 12 F CB -1.776 37.262 39.000 0.063 0.000 1.142 12 F HN 0.539 nan 8.300 nan 0.000 0.829 13 P HA -0.127 nan 4.420 nan 0.000 0.230 13 P C 1.278 178.637 177.300 0.098 0.000 1.158 13 P CA 1.197 64.359 63.100 0.104 0.000 0.769 13 P CB 0.279 32.016 31.700 0.061 0.000 0.807 14 E N -0.858 119.413 120.200 0.118 0.000 2.502 14 E HA 0.034 4.378 4.350 -0.009 0.000 0.194 14 E C 0.063 176.712 176.600 0.082 0.000 1.062 14 E CA 0.416 56.870 56.400 0.091 0.000 0.867 14 E CB -0.574 29.178 29.700 0.086 0.000 0.888 14 E HN 0.207 nan 8.360 nan 0.000 0.510 15 T N 2.185 116.796 114.554 0.095 0.000 2.750 15 T HA 0.104 4.448 4.350 -0.009 0.000 0.286 15 T C 0.136 174.861 174.700 0.042 0.000 0.911 15 T CA -0.229 61.904 62.100 0.055 0.000 1.130 15 T CB 0.295 69.192 68.868 0.049 0.000 0.873 15 T HN -0.035 nan 8.240 nan 0.000 0.536 16 L N 5.043 126.285 121.223 0.032 0.000 2.312 16 L HA 0.563 4.898 4.340 -0.009 0.000 0.287 16 L C 0.483 177.373 176.870 0.035 0.000 1.091 16 L CA -0.255 54.607 54.840 0.037 0.000 0.846 16 L CB -0.571 41.508 42.059 0.033 0.000 1.219 16 L HN 0.699 nan 8.230 nan 0.000 0.439 17 A N 4.251 127.102 122.820 0.052 0.000 2.332 17 A HA 0.650 4.964 4.320 -0.009 0.000 0.258 17 A C 0.570 178.250 177.584 0.159 0.000 1.087 17 A CA -0.001 52.082 52.037 0.077 0.000 0.802 17 A CB 0.372 19.423 19.000 0.086 0.000 1.042 17 A HN 0.991 nan 8.150 nan 0.000 0.489 18 A N 1.449 124.417 122.820 0.247 0.000 3.063 18 A HA 0.368 4.683 4.320 -0.009 0.000 0.263 18 A C 0.510 178.225 177.584 0.217 0.000 1.736 18 A CA 0.232 52.408 52.037 0.231 0.000 1.408 18 A CB -0.928 18.182 19.000 0.183 0.000 1.108 18 A HN 0.762 nan 8.150 nan 0.000 0.621 19 D N 0.499 120.969 120.400 0.118 0.000 2.378 19 D HA -0.120 4.514 4.640 -0.009 0.000 0.227 19 D C 1.100 177.285 176.300 -0.192 0.000 1.012 19 D CA 0.635 54.573 54.000 -0.104 0.000 0.905 19 D CB -0.379 40.426 40.800 0.009 0.000 0.895 19 D HN 0.236 nan 8.370 nan 0.000 0.532 20 V N -0.100 119.750 119.914 -0.108 0.000 3.026 20 V HA -0.181 3.933 4.120 -0.009 0.000 0.265 20 V C 1.871 177.866 176.094 -0.165 0.000 1.121 20 V CA 0.943 63.182 62.300 -0.102 0.000 1.142 20 V CB -0.168 31.624 31.823 -0.051 0.000 0.730 20 V HN 0.178 nan 8.190 nan 0.000 0.503 21 V N 1.130 120.873 119.914 -0.285 0.000 2.239 21 V HA -0.031 4.084 4.120 -0.009 0.000 0.242 21 V C 0.183 176.059 176.094 -0.364 0.000 1.038 21 V CA 2.389 64.496 62.300 -0.323 0.000 1.002 21 V CB -1.523 30.091 31.823 -0.348 0.000 0.641 21 V HN 0.522 nan 8.190 nan 0.000 0.449 22 P HA -0.134 nan 4.420 nan 0.000 0.218 22 P C 1.548 178.731 177.300 -0.195 0.000 1.148 22 P CA 1.976 64.863 63.100 -0.355 0.000 0.822 22 P CB -0.153 31.301 31.700 -0.411 0.000 0.784 23 A N -0.476 122.232 122.820 -0.186 0.000 1.858 23 A HA -0.177 4.138 4.320 -0.009 0.000 0.216 23 A C 2.289 179.837 177.584 -0.060 0.000 1.190 23 A CA 2.552 54.530 52.037 -0.098 0.000 0.617 23 A CB -1.909 17.040 19.000 -0.084 0.000 0.827 23 A HN 0.172 nan 8.150 nan 0.000 0.443 24 T N 0.392 114.903 114.554 -0.071 0.000 2.867 24 T HA -0.055 4.290 4.350 -0.009 0.000 0.268 24 T C 1.777 176.485 174.700 0.013 0.000 1.057 24 T CA 1.208 63.292 62.100 -0.027 0.000 1.136 24 T CB -0.245 68.594 68.868 -0.048 0.000 0.874 24 T HN 0.293 nan 8.240 nan 0.000 0.466 25 I N 1.779 122.329 120.570 -0.033 0.000 2.179 25 I HA -0.104 4.061 4.170 -0.009 0.000 0.242 25 I C 2.937 179.108 176.117 0.089 0.000 1.088 25 I CA 1.112 62.419 61.300 0.012 0.000 1.357 25 I CB -1.556 36.408 38.000 -0.059 0.000 1.051 25 I HN 0.187 nan 8.210 nan 0.000 0.409 26 A N 0.813 123.647 122.820 0.025 0.000 1.940 26 A HA -0.214 4.100 4.320 -0.009 0.000 0.219 26 A C 2.460 180.074 177.584 0.050 0.000 1.176 26 A CA 1.470 53.524 52.037 0.028 0.000 0.631 26 A CB -0.557 18.440 19.000 -0.004 0.000 0.814 26 A HN 0.352 nan 8.150 nan 0.000 0.446 27 R N -2.084 118.452 120.500 0.060 0.000 2.090 27 R HA -0.033 4.302 4.340 -0.009 0.000 0.228 27 R C 1.961 178.311 176.300 0.084 0.000 1.110 27 R CA 1.395 57.530 56.100 0.058 0.000 0.973 27 R CB -0.449 29.883 30.300 0.053 0.000 0.869 27 R HN 0.600 nan 8.270 nan 0.000 0.440 28 F N 2.153 122.091 119.950 -0.020 0.000 2.216 28 F HA -0.141 4.380 4.527 -0.009 0.000 0.300 28 F C 1.542 177.334 175.800 -0.013 0.000 1.085 28 F CA 1.472 59.463 58.000 -0.014 0.000 1.326 28 F CB 0.130 39.116 39.000 -0.023 0.000 1.027 28 F HN -0.196 nan 8.300 nan 0.000 0.497 29 K N -0.370 120.053 120.400 0.037 0.000 2.432 29 K HA -0.080 4.235 4.320 -0.009 0.000 0.196 29 K C 1.686 178.226 176.600 -0.100 0.000 1.038 29 K CA 0.452 56.711 56.287 -0.047 0.000 0.986 29 K CB -0.065 32.468 32.500 0.055 0.000 0.782 29 K HN 0.331 nan 8.250 nan 0.000 0.485 30 Q N 0.406 120.156 119.800 -0.084 0.000 2.389 30 Q HA 0.084 4.419 4.340 -0.009 0.000 0.204 30 Q C 0.816 176.759 176.000 -0.095 0.000 0.944 30 Q CA 0.518 56.280 55.803 -0.068 0.000 0.908 30 Q CB 0.035 28.750 28.738 -0.038 0.000 1.002 30 Q HN 0.317 nan 8.270 nan 0.000 0.493 31 L N 1.682 122.809 121.223 -0.161 0.000 2.418 31 L HA 0.164 4.499 4.340 -0.009 0.000 0.265 31 L C 0.947 177.718 176.870 -0.167 0.000 1.143 31 L CA -0.547 54.194 54.840 -0.164 0.000 0.809 31 L CB 0.557 42.470 42.059 -0.243 0.000 1.124 31 L HN 0.022 nan 8.230 nan 0.000 0.456 32 S N 1.181 116.821 115.700 -0.099 0.000 2.563 32 S HA 0.067 4.532 4.470 -0.009 0.000 0.269 32 S C 1.092 175.626 174.600 -0.110 0.000 1.364 32 S CA -0.054 58.100 58.200 -0.076 0.000 1.010 32 S CB 1.063 64.250 63.200 -0.022 0.000 0.877 32 S HN 0.720 nan 8.310 nan 0.000 0.549 33 A N 1.203 123.974 122.820 -0.082 0.000 1.930 33 A HA -0.078 4.237 4.320 -0.009 0.000 0.217 33 A C 2.208 179.742 177.584 -0.084 0.000 1.175 33 A CA 1.394 53.378 52.037 -0.087 0.000 0.627 33 A CB -1.094 17.877 19.000 -0.048 0.000 0.815 33 A HN 1.052 nan 8.150 nan 0.000 0.443 34 E N -0.467 119.696 120.200 -0.061 0.000 2.150 34 E HA -0.223 4.122 4.350 -0.009 0.000 0.193 34 E C 1.160 177.684 176.600 -0.126 0.000 0.985 34 E CA 1.314 57.654 56.400 -0.100 0.000 0.814 34 E CB -0.326 29.346 29.700 -0.048 0.000 0.752 34 E HN 0.404 nan 8.360 nan 0.000 0.466 35 D N 1.002 121.401 120.400 -0.003 0.000 2.097 35 D HA -0.132 4.503 4.640 -0.009 0.000 0.197 35 D C 2.095 178.387 176.300 -0.014 0.000 0.984 35 D CA 1.143 55.188 54.000 0.076 0.000 0.826 35 D CB -0.221 40.618 40.800 0.066 0.000 0.973 35 D HN 0.278 nan 8.370 nan 0.000 0.460 36 Q N -0.204 119.502 119.800 -0.157 0.000 2.133 36 Q HA -0.161 4.174 4.340 -0.009 0.000 0.208 36 Q C 2.404 178.438 176.000 0.057 0.000 0.991 36 Q CA 1.017 56.672 55.803 -0.247 0.000 0.867 36 Q CB -0.091 28.372 28.738 -0.459 0.000 0.911 36 Q HN 0.338 nan 8.270 nan 0.000 0.417 37 L N -0.637 120.561 121.223 -0.041 0.000 2.095 37 L HA -0.093 4.242 4.340 -0.009 0.000 0.204 37 L C 2.454 179.286 176.870 -0.064 0.000 1.080 37 L CA 0.744 55.541 54.840 -0.072 0.000 0.759 37 L CB -0.490 41.500 42.059 -0.115 0.000 0.914 37 L HN 0.191 nan 8.230 nan 0.000 0.439 38 A N 0.147 122.894 122.820 -0.121 0.000 1.873 38 A HA -0.193 4.121 4.320 -0.009 0.000 0.215 38 A C 2.292 179.981 177.584 0.175 0.000 1.186 38 A CA 1.312 53.281 52.037 -0.113 0.000 0.616 38 A CB -0.731 18.104 19.000 -0.274 0.000 0.823 38 A HN 0.355 nan 8.150 nan 0.000 0.442 39 L N -0.251 121.133 121.223 0.269 0.000 1.990 39 L HA -0.223 4.112 4.340 -0.009 0.000 0.213 39 L C 2.418 179.454 176.870 0.278 0.000 1.072 39 L CA 1.918 56.967 54.840 0.347 0.000 0.755 39 L CB -0.277 41.978 42.059 0.327 0.000 0.889 39 L HN 0.452 nan 8.230 nan 0.000 0.432 40 I N -1.144 119.545 120.570 0.198 0.000 2.286 40 I HA -0.357 3.808 4.170 -0.009 0.000 0.248 40 I C 2.331 178.496 176.117 0.081 0.000 1.115 40 I CA 1.573 62.918 61.300 0.075 0.000 1.392 40 I CB -0.574 37.390 38.000 -0.061 0.000 1.065 40 I HN 0.646 nan 8.210 nan 0.000 0.418 41 W N 1.867 123.105 121.300 -0.102 0.000 2.355 41 W HA -0.271 4.383 4.660 -0.009 0.000 0.309 41 W C 2.059 178.560 176.519 -0.029 0.000 1.206 41 W CA 1.486 58.744 57.345 -0.146 0.000 1.284 41 W CB -0.472 28.773 29.460 -0.359 0.000 1.145 41 W HN 0.075 nan 8.180 nan 0.000 0.502 42 F N 1.196 121.252 119.950 0.177 0.000 2.206 42 F HA -0.041 4.480 4.527 -0.009 0.000 0.298 42 F C 2.791 178.582 175.800 -0.014 0.000 1.090 42 F CA 1.995 60.040 58.000 0.075 0.000 1.323 42 F CB -1.421 37.698 39.000 0.199 0.000 1.028 42 F HN -0.080 nan 8.300 nan 0.000 0.492 43 A N -1.277 121.664 122.820 0.202 0.000 1.929 43 A HA -0.215 4.099 4.320 -0.009 0.000 0.216 43 A C 2.066 179.693 177.584 0.072 0.000 1.176 43 A CA 1.199 53.304 52.037 0.113 0.000 0.628 43 A CB -1.303 17.753 19.000 0.093 0.000 0.816 43 A HN 0.448 nan 8.150 nan 0.000 0.444 44 Y N -0.123 120.112 120.300 -0.108 0.000 2.263 44 Y HA -0.073 4.472 4.550 -0.009 0.000 0.292 44 Y C 1.970 177.755 175.900 -0.192 0.000 1.130 44 Y CA 1.509 59.525 58.100 -0.140 0.000 1.179 44 Y CB -0.192 38.160 38.460 -0.179 0.000 0.998 44 Y HN 0.258 nan 8.280 nan 0.000 0.532 45 L N 0.593 121.677 121.223 -0.231 0.000 2.017 45 L HA -0.165 4.170 4.340 -0.009 0.000 0.208 45 L C 2.259 179.025 176.870 -0.173 0.000 1.073 45 L CA 2.472 57.124 54.840 -0.314 0.000 0.745 45 L CB -0.904 40.928 42.059 -0.378 0.000 0.894 45 L HN 0.248 nan 8.230 nan 0.000 0.432 46 E N -0.535 119.617 120.200 -0.080 0.000 2.072 46 E HA -0.272 4.072 4.350 -0.009 0.000 0.191 46 E C 2.280 178.831 176.600 -0.080 0.000 0.985 46 E CA 1.920 58.290 56.400 -0.049 0.000 0.801 46 E CB -0.415 29.280 29.700 -0.008 0.000 0.750 46 E HN 0.549 nan 8.360 nan 0.000 0.452 47 M N -0.516 119.024 119.600 -0.101 0.000 2.108 47 M HA -0.113 4.362 4.480 -0.009 0.000 0.261 47 M C 2.030 178.242 176.300 -0.147 0.000 1.066 47 M CA 2.156 57.388 55.300 -0.113 0.000 1.107 47 M CB -0.478 32.060 32.600 -0.103 0.000 1.356 47 M HN 0.255 nan 8.290 nan 0.000 0.406 48 G N 0.532 109.182 108.800 -0.250 0.000 2.501 48 G HA2 -0.211 3.744 3.960 -0.009 0.000 0.220 48 G HA3 -0.211 3.744 3.960 -0.009 0.000 0.220 48 G C 1.488 176.322 174.900 -0.110 0.000 1.114 48 G CA 0.704 45.666 45.100 -0.230 0.000 0.757 48 G HN 0.508 nan 8.290 nan 0.000 0.559 49 K N -0.227 120.120 120.400 -0.089 0.000 2.288 49 K HA -0.032 4.283 4.320 -0.009 0.000 0.201 49 K C 2.474 179.055 176.600 -0.033 0.000 1.048 49 K CA 1.511 57.769 56.287 -0.048 0.000 0.956 49 K CB 0.048 32.526 32.500 -0.037 0.000 0.746 49 K HN 0.488 nan 8.250 nan 0.000 0.461 50 T N -2.097 112.434 114.554 -0.039 0.000 2.959 50 T HA 0.208 4.552 4.350 -0.009 0.000 0.254 50 T C 0.422 175.111 174.700 -0.019 0.000 1.003 50 T CA -0.295 61.788 62.100 -0.027 0.000 0.950 50 T CB 0.481 69.329 68.868 -0.033 0.000 1.090 50 T HN -0.199 nan 8.240 nan 0.000 0.503 51 I N 2.417 122.977 120.570 -0.017 0.000 2.533 51 I HA 0.456 4.620 4.170 -0.009 0.000 0.290 51 I C -0.803 175.389 176.117 0.124 0.000 1.056 51 I CA -0.465 60.852 61.300 0.029 0.000 1.057 51 I CB 1.868 39.827 38.000 -0.067 0.000 1.240 51 I HN 0.096 nan 8.210 nan 0.000 0.423 52 T N 6.720 121.396 114.554 0.203 0.000 2.792 52 T HA 0.543 4.887 4.350 -0.009 0.000 0.280 52 T C -0.007 174.816 174.700 0.205 0.000 0.990 52 T CA -0.361 61.844 62.100 0.174 0.000 0.960 52 T CB 1.969 70.893 68.868 0.092 0.000 0.939 52 T HN 0.453 nan 8.240 nan 0.000 0.439 53 I N 2.618 123.225 120.570 0.062 0.000 2.612 53 I HA 0.637 4.802 4.170 -0.009 0.000 0.295 53 I C 0.211 176.228 176.117 -0.168 0.000 1.011 53 I CA -0.612 60.546 61.300 -0.237 0.000 1.326 53 I CB 0.668 38.568 38.000 -0.166 0.000 1.427 53 I HN 0.719 nan 8.210 nan 0.000 0.537 54 A N 6.572 129.243 122.820 -0.247 0.000 2.289 54 A HA 0.707 5.022 4.320 -0.009 0.000 0.298 54 A C 0.057 177.425 177.584 -0.360 0.000 1.208 54 A CA -0.382 51.510 52.037 -0.243 0.000 0.845 54 A CB 0.464 19.307 19.000 -0.261 0.000 1.125 54 A HN 0.941 nan 8.150 nan 0.000 0.517 55 A N 4.227 126.838 122.820 -0.348 0.000 2.477 55 A HA 0.562 4.877 4.320 -0.009 0.000 0.246 55 A C -2.106 175.261 177.584 -0.363 0.000 1.078 55 A CA -0.942 50.809 52.037 -0.477 0.000 0.770 55 A CB -0.643 18.264 19.000 -0.154 0.000 1.011 55 A HN 0.661 nan 8.150 nan 0.000 0.494 56 P HA 0.355 nan 4.420 nan 0.000 0.271 56 P C 0.614 177.823 177.300 -0.152 0.000 1.218 56 P CA 0.088 63.026 63.100 -0.269 0.000 0.780 56 P CB 0.763 32.417 31.700 -0.076 0.000 0.901 57 G N 0.559 109.268 108.800 -0.152 0.000 2.553 57 G HA2 0.353 4.308 3.960 -0.009 0.000 0.278 57 G HA3 0.353 4.308 3.960 -0.009 0.000 0.278 57 G C 1.023 175.897 174.900 -0.042 0.000 1.349 57 G CA -0.025 45.023 45.100 -0.087 0.000 1.037 57 G HN 0.472 nan 8.290 nan 0.000 0.508 58 A N -0.743 122.058 122.820 -0.031 0.000 1.929 58 A HA 0.255 4.570 4.320 -0.009 0.000 0.216 58 A C 2.588 180.161 177.584 -0.018 0.000 1.176 58 A CA 2.115 54.139 52.037 -0.022 0.000 0.628 58 A CB -0.733 18.251 19.000 -0.026 0.000 0.816 58 A HN 1.287 nan 8.150 nan 0.000 0.444 59 A N -0.236 122.581 122.820 -0.006 0.000 2.225 59 A HA -0.134 4.181 4.320 -0.009 0.000 0.215 59 A C 1.848 179.528 177.584 0.160 0.000 1.164 59 A CA 1.755 53.816 52.037 0.039 0.000 0.710 59 A CB -0.508 18.514 19.000 0.037 0.000 0.780 59 A HN 0.573 nan 8.150 nan 0.000 0.473 60 N N -0.793 117.969 118.700 0.104 0.000 2.571 60 N HA 0.079 4.814 4.740 -0.009 0.000 0.195 60 N C 1.609 177.212 175.510 0.155 0.000 1.040 60 N CA 1.065 54.206 53.050 0.151 0.000 0.890 60 N CB -0.281 38.222 38.487 0.026 0.000 1.233 60 N HN 0.375 nan 8.380 nan 0.000 0.435 61 M N 1.360 120.994 119.600 0.057 0.000 2.149 61 M HA -0.210 4.264 4.480 -0.009 0.000 0.261 61 M C 2.100 178.393 176.300 -0.010 0.000 1.064 61 M CA 1.606 56.924 55.300 0.029 0.000 1.102 61 M CB -0.359 32.258 32.600 0.027 0.000 1.369 61 M HN 0.313 nan 8.290 nan 0.000 0.408 62 Q N 0.340 120.095 119.800 -0.075 0.000 2.152 62 Q HA -0.219 4.116 4.340 -0.009 0.000 0.206 62 Q C 1.688 177.525 176.000 -0.272 0.000 0.985 62 Q CA 1.938 57.612 55.803 -0.215 0.000 0.863 62 Q CB -0.867 27.645 28.738 -0.377 0.000 0.904 62 Q HN 0.451 nan 8.270 nan 0.000 0.422 63 F N 1.368 121.227 119.950 -0.152 0.000 2.171 63 F HA -0.026 4.496 4.527 -0.009 0.000 0.300 63 F C 2.532 178.161 175.800 -0.284 0.000 1.090 63 F CA 1.154 59.024 58.000 -0.217 0.000 1.293 63 F CB -0.311 38.472 39.000 -0.361 0.000 1.013 63 F HN 0.246 nan 8.300 nan 0.000 0.486 64 A N -0.785 121.903 122.820 -0.221 0.000 2.147 64 A HA -0.033 4.282 4.320 -0.009 0.000 0.211 64 A C 2.034 179.680 177.584 0.103 0.000 1.160 64 A CA 0.592 52.490 52.037 -0.232 0.000 0.781 64 A CB -0.648 18.153 19.000 -0.330 0.000 0.842 64 A HN 0.383 nan 8.150 nan 0.000 0.475 65 E N 0.698 120.932 120.200 0.055 0.000 2.086 65 E HA -0.323 4.022 4.350 -0.009 0.000 0.200 65 E C 1.874 178.552 176.600 0.131 0.000 1.012 65 E CA 1.803 58.256 56.400 0.089 0.000 0.812 65 E CB -0.198 29.520 29.700 0.030 0.000 0.743 65 E HN 0.633 nan 8.360 nan 0.000 0.453 66 N N -0.576 118.199 118.700 0.125 0.000 2.058 66 N HA -0.128 4.606 4.740 -0.009 0.000 0.191 66 N C 1.681 177.292 175.510 0.170 0.000 1.037 66 N CA 2.340 55.464 53.050 0.124 0.000 0.848 66 N CB -0.417 38.138 38.487 0.113 0.000 1.021 66 N HN 0.088 nan 8.380 nan 0.000 0.422 67 T N 0.949 115.653 114.554 0.249 0.000 2.684 67 T HA -0.104 4.241 4.350 -0.009 0.000 0.267 67 T C 1.953 176.841 174.700 0.314 0.000 1.036 67 T CA 1.291 63.562 62.100 0.285 0.000 1.148 67 T CB -0.455 68.663 68.868 0.416 0.000 0.863 67 T HN 0.154 nan 8.240 nan 0.000 0.436 68 L N 0.717 122.161 121.223 0.369 0.000 2.013 68 L HA -0.198 4.137 4.340 -0.009 0.000 0.212 68 L C 2.913 179.941 176.870 0.263 0.000 1.073 68 L CA 1.395 56.451 54.840 0.360 0.000 0.753 68 L CB -0.552 41.708 42.059 0.335 0.000 0.890 68 L HN 0.199 nan 8.230 nan 0.000 0.432 69 Q N 0.347 120.261 119.800 0.190 0.000 2.096 69 Q HA -0.238 4.096 4.340 -0.009 0.000 0.204 69 Q C 1.977 178.019 176.000 0.069 0.000 0.982 69 Q CA 1.837 57.702 55.803 0.103 0.000 0.850 69 Q CB -0.090 28.695 28.738 0.079 0.000 0.901 69 Q HN 0.461 nan 8.270 nan 0.000 0.422 70 E N -0.340 119.915 120.200 0.091 0.000 2.023 70 E HA -0.206 4.138 4.350 -0.009 0.000 0.196 70 E C 2.069 178.702 176.600 0.054 0.000 1.003 70 E CA 1.570 58.008 56.400 0.064 0.000 0.809 70 E CB -0.301 29.442 29.700 0.072 0.000 0.755 70 E HN 0.408 nan 8.360 nan 0.000 0.449 71 I N 0.773 121.398 120.570 0.092 0.000 2.127 71 I HA -0.301 3.864 4.170 -0.009 0.000 0.241 71 I C 2.706 178.833 176.117 0.017 0.000 1.075 71 I CA 0.987 62.331 61.300 0.074 0.000 1.334 71 I CB -0.352 37.727 38.000 0.131 0.000 1.040 71 I HN 0.074 nan 8.210 nan 0.000 0.405 72 R N 0.946 121.445 120.500 -0.002 0.000 2.226 72 R HA -0.207 4.128 4.340 -0.009 0.000 0.246 72 R C 1.641 177.866 176.300 -0.126 0.000 1.161 72 R CA 1.585 57.586 56.100 -0.166 0.000 0.997 72 R CB -0.112 30.032 30.300 -0.260 0.000 0.870 72 R HN 0.583 nan 8.270 nan 0.000 0.465 73 Q N -1.050 118.716 119.800 -0.057 0.000 2.247 73 Q HA 0.183 4.518 4.340 -0.009 0.000 0.211 73 Q C 0.426 176.407 176.000 -0.032 0.000 0.861 73 Q CA -0.259 55.516 55.803 -0.047 0.000 0.949 73 Q CB 0.600 29.320 28.738 -0.030 0.000 1.115 73 Q HN 0.262 nan 8.270 nan 0.000 0.507 74 M N 0.848 120.434 119.600 -0.022 0.000 2.043 74 M HA 0.071 4.546 4.480 -0.009 0.000 0.272 74 M C 0.890 177.176 176.300 -0.023 0.000 1.279 74 M CA 0.209 55.501 55.300 -0.015 0.000 1.109 74 M CB 0.135 32.733 32.600 -0.003 0.000 1.377 74 M HN -0.013 nan 8.290 nan 0.000 0.469 75 T N -2.499 112.045 114.554 -0.018 0.000 2.849 75 T HA 0.223 4.567 4.350 -0.009 0.000 0.284 75 T C -2.201 172.486 174.700 -0.022 0.000 1.004 75 T CA -1.610 60.478 62.100 -0.021 0.000 1.021 75 T CB 0.533 69.391 68.868 -0.016 0.000 1.013 75 T HN 0.334 nan 8.240 nan 0.000 0.527 76 P HA -0.097 nan 4.420 nan 0.000 0.215 76 P C 1.684 178.971 177.300 -0.021 0.000 1.157 76 P CA 0.415 63.499 63.100 -0.026 0.000 0.874 76 P CB -0.069 31.613 31.700 -0.029 0.000 0.790 77 L N -0.334 120.879 121.223 -0.017 0.000 2.083 77 L HA -0.177 4.157 4.340 -0.009 0.000 0.209 77 L C 2.173 179.037 176.870 -0.010 0.000 1.083 77 L CA 1.878 56.710 54.840 -0.013 0.000 0.752 77 L CB -1.430 40.623 42.059 -0.011 0.000 0.899 77 L HN -0.039 nan 8.230 nan 0.000 0.433 78 Q N -1.123 118.671 119.800 -0.008 0.000 2.119 78 Q HA -0.222 4.112 4.340 -0.009 0.000 0.201 78 Q C 2.217 178.218 176.000 0.002 0.000 0.972 78 Q CA 1.798 57.599 55.803 -0.004 0.000 0.847 78 Q CB -0.167 28.569 28.738 -0.004 0.000 0.903 78 Q HN 0.646 nan 8.270 nan 0.000 0.433 79 Q N -0.370 119.430 119.800 -0.001 0.000 2.084 79 Q HA -0.128 4.207 4.340 -0.009 0.000 0.202 79 Q C 2.080 178.088 176.000 0.013 0.000 0.978 79 Q CA 1.691 57.499 55.803 0.008 0.000 0.844 79 Q CB -0.003 28.734 28.738 -0.002 0.000 0.898 79 Q HN 0.314 nan 8.270 nan 0.000 0.426 80 T N 0.634 115.188 114.554 -0.001 0.000 2.737 80 T HA -0.152 4.192 4.350 -0.009 0.000 0.265 80 T C 1.782 176.487 174.700 0.009 0.000 1.038 80 T CA 0.881 62.979 62.100 -0.004 0.000 1.144 80 T CB -0.134 68.719 68.868 -0.024 0.000 0.866 80 T HN 0.153 nan 8.240 nan 0.000 0.434 81 Q N 0.740 120.543 119.800 0.005 0.000 2.152 81 Q HA -0.071 4.264 4.340 -0.009 0.000 0.206 81 Q C 2.559 178.570 176.000 0.018 0.000 0.985 81 Q CA 1.792 57.599 55.803 0.007 0.000 0.863 81 Q CB -0.659 28.081 28.738 0.002 0.000 0.904 81 Q HN 0.579 nan 8.270 nan 0.000 0.422 82 A N -0.097 122.737 122.820 0.024 0.000 1.898 82 A HA -0.122 4.192 4.320 -0.009 0.000 0.216 82 A C 2.165 179.785 177.584 0.060 0.000 1.181 82 A CA 1.338 53.393 52.037 0.031 0.000 0.620 82 A CB -0.401 18.620 19.000 0.035 0.000 0.819 82 A HN 0.342 nan 8.150 nan 0.000 0.442 83 M N -1.383 118.274 119.600 0.095 0.000 2.099 83 M HA -0.161 4.313 4.480 -0.009 0.000 0.262 83 M C 2.425 178.817 176.300 0.153 0.000 1.067 83 M CA 1.226 56.649 55.300 0.205 0.000 1.124 83 M CB -0.621 32.133 32.600 0.256 0.000 1.353 83 M HN 0.534 nan 8.290 nan 0.000 0.410 84 C N 1.028 120.371 119.300 0.072 0.000 2.413 84 C HA -0.177 4.278 4.460 -0.009 0.000 0.276 84 C C 2.278 177.286 174.990 0.030 0.000 1.248 84 C CA 1.196 60.234 59.018 0.033 0.000 1.742 84 C CB -1.017 26.727 27.740 0.006 0.000 2.017 84 C HN 0.545 nan 8.230 nan 0.000 0.481 85 D N 0.445 120.861 120.400 0.027 0.000 2.117 85 D HA -0.088 4.546 4.640 -0.009 0.000 0.197 85 D C 2.052 178.358 176.300 0.010 0.000 0.987 85 D CA 0.996 55.004 54.000 0.014 0.000 0.829 85 D CB -0.532 40.270 40.800 0.004 0.000 0.961 85 D HN 0.443 nan 8.370 nan 0.000 0.460 86 L N 0.730 121.962 121.223 0.015 0.000 2.079 86 L HA -0.193 4.142 4.340 -0.009 0.000 0.210 86 L C 2.441 179.314 176.870 0.006 0.000 1.081 86 L CA 1.369 56.189 54.840 -0.034 0.000 0.752 86 L CB -0.293 41.760 42.059 -0.011 0.000 0.896 86 L HN -0.004 nan 8.230 nan 0.000 0.433 87 A N -0.951 121.899 122.820 0.049 0.000 2.016 87 A HA -0.100 4.215 4.320 -0.009 0.000 0.217 87 A C 1.966 179.557 177.584 0.012 0.000 1.162 87 A CA 1.005 53.063 52.037 0.035 0.000 0.662 87 A CB -0.329 18.681 19.000 0.017 0.000 0.812 87 A HN 0.372 nan 8.150 nan 0.000 0.450 88 N N -0.171 118.533 118.700 0.005 0.000 2.494 88 N HA -0.040 4.694 4.740 -0.009 0.000 0.182 88 N C -0.233 175.285 175.510 0.013 0.000 1.076 88 N CA 0.412 53.462 53.050 -0.000 0.000 0.908 88 N CB -0.142 38.346 38.487 0.001 0.000 0.967 88 N HN 0.409 nan 8.380 nan 0.000 0.449 89 R N -0.107 120.406 120.500 0.022 0.000 3.656 89 R HA -0.108 4.226 4.340 -0.009 0.000 0.297 89 R C -0.299 176.050 176.300 0.082 0.000 1.166 89 R CA 0.760 56.884 56.100 0.039 0.000 0.799 89 R CB -2.953 27.354 30.300 0.012 0.000 1.285 89 R HN 0.263 nan 8.270 nan 0.000 0.477 90 T N -2.294 112.300 114.554 0.067 0.000 2.913 90 T HA 0.216 4.561 4.350 -0.009 0.000 0.287 90 T C 0.216 174.973 174.700 0.096 0.000 1.008 90 T CA -0.892 61.254 62.100 0.076 0.000 1.067 90 T CB 2.065 70.953 68.868 0.034 0.000 0.996 90 T HN 0.052 nan 8.240 nan 0.000 0.513 91 D N 2.324 122.773 120.400 0.082 0.000 2.383 91 D HA 0.265 4.900 4.640 -0.009 0.000 0.245 91 D C 0.152 176.391 176.300 -0.101 0.000 1.263 91 D CA 0.100 54.074 54.000 -0.044 0.000 0.936 91 D CB -0.198 40.556 40.800 -0.077 0.000 1.053 91 D HN 0.826 nan 8.370 nan 0.000 0.507 92 T N 0.604 115.089 114.554 -0.115 0.000 2.841 92 T HA 0.478 4.823 4.350 -0.009 0.000 0.296 92 T C -2.181 172.449 174.700 -0.117 0.000 1.166 92 T CA -1.524 60.517 62.100 -0.098 0.000 1.007 92 T CB 1.839 70.674 68.868 -0.056 0.000 1.253 92 T HN -0.146 nan 8.240 nan 0.000 0.511 93 P HA 0.040 nan 4.420 nan 0.000 0.215 93 P C 1.630 178.870 177.300 -0.099 0.000 1.157 93 P CA 0.974 64.018 63.100 -0.094 0.000 0.868 93 P CB -0.060 31.600 31.700 -0.065 0.000 0.788 94 I N -1.512 119.005 120.570 -0.087 0.000 2.493 94 I HA -0.246 3.919 4.170 -0.009 0.000 0.254 94 I C 2.106 178.129 176.117 -0.157 0.000 1.160 94 I CA 1.114 62.343 61.300 -0.118 0.000 1.445 94 I CB -0.556 37.402 38.000 -0.071 0.000 1.086 94 I HN 0.059 nan 8.210 nan 0.000 0.433 95 C N 0.368 119.607 119.300 -0.103 0.000 2.457 95 C HA -0.069 4.385 4.460 -0.009 0.000 0.278 95 C C 2.891 177.878 174.990 -0.005 0.000 1.309 95 C CA 0.601 59.584 59.018 -0.058 0.000 1.735 95 C CB -1.034 26.703 27.740 -0.004 0.000 1.992 95 C HN 0.414 nan 8.230 nan 0.000 0.493 96 R N -0.036 120.437 120.500 -0.045 0.000 2.090 96 R HA -0.091 4.244 4.340 -0.009 0.000 0.228 96 R C 2.195 178.498 176.300 0.005 0.000 1.110 96 R CA 1.663 57.791 56.100 0.046 0.000 0.973 96 R CB -0.581 29.690 30.300 -0.048 0.000 0.869 96 R HN 0.499 nan 8.270 nan 0.000 0.440 97 T N 0.329 114.771 114.554 -0.186 0.000 2.674 97 T HA -0.214 4.130 4.350 -0.009 0.000 0.265 97 T C 1.459 175.623 174.700 -0.894 0.000 1.039 97 T CA 1.450 63.309 62.100 -0.401 0.000 1.150 97 T CB -0.463 68.184 68.868 -0.369 0.000 0.864 97 T HN 0.294 nan 8.240 nan 0.000 0.427 98 Y N 1.997 121.664 120.300 -1.055 0.000 2.151 98 Y HA -0.148 4.397 4.550 -0.009 0.000 0.284 98 Y C 2.449 178.031 175.900 -0.530 0.000 1.166 98 Y CA 1.089 58.495 58.100 -1.156 0.000 1.163 98 Y CB -0.566 37.504 38.460 -0.651 0.000 0.974 98 Y HN 0.194 nan 8.280 nan 0.000 0.511 99 A N -0.756 122.027 122.820 -0.061 0.000 2.067 99 A HA -0.121 4.193 4.320 -0.009 0.000 0.219 99 A C 2.309 179.930 177.584 0.061 0.000 1.158 99 A CA 1.489 53.542 52.037 0.026 0.000 0.661 99 A CB -1.108 17.890 19.000 -0.004 0.000 0.801 99 A HN 0.575 nan 8.150 nan 0.000 0.452 100 S N -1.949 113.812 115.700 0.102 0.000 2.515 100 S HA -0.022 4.442 4.470 -0.009 0.000 0.231 100 S C 0.273 174.993 174.600 0.201 0.000 0.987 100 S CA -0.243 58.098 58.200 0.236 0.000 0.936 100 S CB -0.322 62.943 63.200 0.109 0.000 0.766 100 S HN 0.476 nan 8.310 nan 0.000 0.528 101 W N 3.584 124.856 121.300 -0.047 0.000 2.313 101 W HA 0.603 5.257 4.660 -0.009 0.000 0.328 101 W C 0.818 177.249 176.519 -0.145 0.000 1.197 101 W CA -1.934 55.326 57.345 -0.142 0.000 1.235 101 W CB 0.672 29.977 29.460 -0.258 0.000 1.158 101 W HN 0.248 nan 8.180 nan 0.000 0.578 102 S N 2.168 117.904 115.700 0.059 0.000 2.608 102 S HA 0.228 4.692 4.470 -0.009 0.000 0.261 102 S C -1.646 172.961 174.600 0.010 0.000 1.314 102 S CA -0.861 57.340 58.200 0.001 0.000 0.992 102 S CB 0.917 64.074 63.200 -0.072 0.000 0.935 102 S HN 0.204 nan 8.310 nan 0.000 0.564 103 P HA -0.091 nan 4.420 nan 0.000 0.215 103 P C 0.996 178.334 177.300 0.064 0.000 1.153 103 P CA 1.183 64.306 63.100 0.038 0.000 0.853 103 P CB -0.154 31.573 31.700 0.044 0.000 0.788 104 N N -0.708 118.060 118.700 0.112 0.000 2.166 104 N HA -0.110 4.624 4.740 -0.009 0.000 0.186 104 N C 1.677 177.306 175.510 0.198 0.000 1.019 104 N CA 1.013 54.236 53.050 0.289 0.000 0.856 104 N CB -0.729 37.917 38.487 0.264 0.000 0.993 104 N HN 0.100 nan 8.380 nan 0.000 0.426 105 I N 1.551 122.115 120.570 -0.009 0.000 2.142 105 I HA -0.214 3.951 4.170 -0.009 0.000 0.240 105 I C 1.969 178.051 176.117 -0.058 0.000 1.078 105 I CA 1.152 62.353 61.300 -0.166 0.000 1.343 105 I CB -0.987 36.718 38.000 -0.493 0.000 1.046 105 I HN 0.148 nan 8.210 nan 0.000 0.405 106 K N 0.764 121.178 120.400 0.023 0.000 2.089 106 K HA -0.190 4.125 4.320 -0.009 0.000 0.210 106 K C 2.200 179.012 176.600 0.354 0.000 1.048 106 K CA 1.365 57.746 56.287 0.156 0.000 0.926 106 K CB -0.356 32.138 32.500 -0.010 0.000 0.714 106 K HN 0.278 nan 8.250 nan 0.000 0.448 107 L N -0.024 121.288 121.223 0.149 0.000 2.046 107 L HA -0.128 4.206 4.340 -0.009 0.000 0.208 107 L C 2.605 179.534 176.870 0.098 0.000 1.077 107 L CA 1.381 56.199 54.840 -0.036 0.000 0.747 107 L CB -0.815 40.851 42.059 -0.656 0.000 0.896 107 L HN 0.364 nan 8.230 nan 0.000 0.432 108 G N -0.306 108.652 108.800 0.264 0.000 2.418 108 G HA2 -0.331 3.624 3.960 -0.009 0.000 0.217 108 G HA3 -0.331 3.624 3.960 -0.009 0.000 0.217 108 G C 1.460 176.511 174.900 0.252 0.000 1.158 108 G CA 0.657 45.965 45.100 0.347 0.000 0.771 108 G HN 0.283 nan 8.290 nan 0.000 0.545 109 F N 0.464 120.443 119.950 0.048 0.000 2.025 109 F HA -0.130 4.391 4.527 -0.009 0.000 0.297 109 F C 2.406 178.203 175.800 -0.005 0.000 1.132 109 F CA 1.789 59.781 58.000 -0.013 0.000 1.191 109 F CB -0.512 38.516 39.000 0.048 0.000 0.963 109 F HN 0.220 nan 8.300 nan 0.000 0.481 110 W N -1.131 120.205 121.300 0.060 0.000 2.374 110 W HA -0.200 4.455 4.660 -0.009 0.000 0.288 110 W C 2.471 178.876 176.519 -0.190 0.000 1.218 110 W CA 1.538 58.790 57.345 -0.155 0.000 1.245 110 W CB -0.983 28.470 29.460 -0.011 0.000 1.126 110 W HN 0.259 nan 8.180 nan 0.000 0.545 111 Y N 1.827 122.150 120.300 0.037 0.000 2.081 111 Y HA -0.339 4.205 4.550 -0.009 0.000 0.280 111 Y C 2.352 178.199 175.900 -0.087 0.000 1.163 111 Y CA 2.264 60.364 58.100 0.002 0.000 1.135 111 Y CB -0.582 37.933 38.460 0.091 0.000 0.970 111 Y HN -0.153 nan 8.280 nan 0.000 0.498 112 E N 0.481 120.556 120.200 -0.209 0.000 2.051 112 E HA -0.215 4.129 4.350 -0.009 0.000 0.192 112 E C 2.463 178.587 176.600 -0.793 0.000 0.991 112 E CA 1.509 57.585 56.400 -0.540 0.000 0.799 112 E CB -0.752 28.657 29.700 -0.484 0.000 0.748 112 E HN 0.563 nan 8.360 nan 0.000 0.449 113 L N 0.404 121.242 121.223 -0.641 0.000 2.013 113 L HA -0.207 4.127 4.340 -0.009 0.000 0.212 113 L C 2.531 179.314 176.870 -0.146 0.000 1.073 113 L CA 1.527 56.120 54.840 -0.411 0.000 0.753 113 L CB -1.020 40.754 42.059 -0.474 0.000 0.890 113 L HN 0.238 nan 8.230 nan 0.000 0.432 114 G N -0.184 108.555 108.800 -0.100 0.000 2.529 114 G HA2 -0.299 3.656 3.960 -0.009 0.000 0.219 114 G HA3 -0.299 3.656 3.960 -0.009 0.000 0.219 114 G C 1.685 176.600 174.900 0.025 0.000 1.177 114 G CA 0.811 45.934 45.100 0.038 0.000 0.773 114 G HN 0.318 nan 8.290 nan 0.000 0.573 115 R N -0.714 119.665 120.500 -0.201 0.000 2.075 115 R HA -0.018 4.317 4.340 -0.009 0.000 0.232 115 R C 2.401 178.758 176.300 0.095 0.000 1.126 115 R CA 1.084 57.111 56.100 -0.122 0.000 0.963 115 R CB -0.655 29.483 30.300 -0.271 0.000 0.858 115 R HN 0.331 nan 8.270 nan 0.000 0.435 116 F N 1.329 121.253 119.950 -0.042 0.000 2.120 116 F HA -0.196 4.326 4.527 -0.009 0.000 0.300 116 F C 2.429 178.224 175.800 -0.009 0.000 1.095 116 F CA 1.104 59.087 58.000 -0.028 0.000 1.249 116 F CB -0.818 38.150 39.000 -0.052 0.000 0.995 116 F HN -0.014 nan 8.300 nan 0.000 0.480 117 M N -0.744 118.981 119.600 0.208 0.000 2.086 117 M HA -0.215 4.260 4.480 -0.009 0.000 0.261 117 M C 1.938 178.313 176.300 0.126 0.000 1.067 117 M CA 1.640 57.002 55.300 0.104 0.000 1.116 117 M CB -0.620 32.021 32.600 0.068 0.000 1.348 117 M HN -0.016 nan 8.290 nan 0.000 0.407 118 D N 0.287 120.816 120.400 0.215 0.000 2.178 118 D HA -0.147 4.487 4.640 -0.009 0.000 0.201 118 D C 1.604 177.982 176.300 0.130 0.000 0.980 118 D CA 1.249 55.374 54.000 0.209 0.000 0.842 118 D CB -0.071 40.840 40.800 0.186 0.000 0.948 118 D HN 0.527 nan 8.370 nan 0.000 0.472 119 Q N -0.851 119.022 119.800 0.122 0.000 2.360 119 Q HA 0.226 4.561 4.340 -0.009 0.000 0.202 119 Q C 1.171 177.203 176.000 0.052 0.000 0.915 119 Q CA 0.379 56.236 55.803 0.090 0.000 0.943 119 Q CB 0.875 29.680 28.738 0.112 0.000 1.064 119 Q HN 0.221 nan 8.270 nan 0.000 0.511 120 G N 0.936 109.762 108.800 0.043 0.000 2.155 120 G HA2 -0.294 3.661 3.960 -0.009 0.000 0.257 120 G HA3 -0.294 3.661 3.960 -0.009 0.000 0.257 120 G C 0.640 175.528 174.900 -0.021 0.000 0.983 120 G CA 0.394 45.498 45.100 0.006 0.000 0.676 120 G HN 0.389 nan 8.290 nan 0.000 0.528 121 L N -1.077 120.130 121.223 -0.026 0.000 2.341 121 L HA 0.268 4.602 4.340 -0.009 0.000 0.214 121 L C 0.904 177.701 176.870 -0.122 0.000 1.115 121 L CA 0.597 55.365 54.840 -0.120 0.000 0.820 121 L CB 0.079 41.992 42.059 -0.244 0.000 0.944 121 L HN 0.183 nan 8.230 nan 0.000 0.452 122 V N -0.340 119.559 119.914 -0.026 0.000 2.789 122 V HA 0.510 4.624 4.120 -0.009 0.000 0.311 122 V C 0.022 176.100 176.094 -0.026 0.000 1.073 122 V CA -1.218 61.077 62.300 -0.008 0.000 0.921 122 V CB 1.865 33.734 31.823 0.078 0.000 1.009 122 V HN 0.089 nan 8.190 nan 0.000 0.426 123 A N 6.239 129.032 122.820 -0.044 0.000 2.545 123 A HA 0.472 4.787 4.320 -0.009 0.000 0.253 123 A C -2.297 175.211 177.584 -0.126 0.000 1.074 123 A CA -0.218 51.775 52.037 -0.073 0.000 0.760 123 A CB -0.547 18.414 19.000 -0.064 0.000 1.005 123 A HN 0.617 nan 8.150 nan 0.000 0.506 124 P HA 0.372 nan 4.420 nan 0.000 0.279 124 P C -0.459 176.590 177.300 -0.419 0.000 1.282 124 P CA -0.675 62.215 63.100 -0.350 0.000 0.788 124 P CB 0.413 31.921 31.700 -0.320 0.000 1.139 125 I N 1.787 121.928 120.570 -0.716 0.000 2.452 125 I HA 0.186 4.351 4.170 -0.009 0.000 0.287 125 I C -1.735 174.143 176.117 -0.399 0.000 1.079 125 I CA -1.664 59.256 61.300 -0.634 0.000 1.387 125 I CB -0.894 36.509 38.000 -0.994 0.000 1.404 125 I HN 0.301 nan 8.210 nan 0.000 0.522 126 P HA -0.145 nan 4.420 nan 0.000 0.276 126 P C 0.909 178.233 177.300 0.041 0.000 1.248 126 P CA 0.059 63.139 63.100 -0.034 0.000 0.834 126 P CB 0.568 32.311 31.700 0.071 0.000 0.888 127 E N 0.617 120.867 120.200 0.082 0.000 1.977 127 E HA -0.106 4.238 4.350 -0.009 0.000 0.201 127 E C 1.123 177.849 176.600 0.211 0.000 0.976 127 E CA 1.704 58.178 56.400 0.124 0.000 0.868 127 E CB -0.973 28.781 29.700 0.089 0.000 0.816 127 E HN 0.549 nan 8.360 nan 0.000 0.522 128 G N 0.991 109.891 108.800 0.165 0.000 3.717 128 G HA2 0.069 4.023 3.960 -0.009 0.000 0.258 128 G HA3 0.069 4.023 3.960 -0.009 0.000 0.258 128 G C -0.275 174.727 174.900 0.170 0.000 1.088 128 G CA -0.404 44.792 45.100 0.160 0.000 1.737 128 G HN 0.278 nan 8.290 nan 0.000 0.648 129 Y N 1.325 121.733 120.300 0.180 0.000 2.805 129 Y HA 0.094 4.638 4.550 -0.009 0.000 0.337 129 Y C 0.829 176.820 175.900 0.152 0.000 1.252 129 Y CA -0.013 58.181 58.100 0.157 0.000 1.515 129 Y CB 0.769 39.339 38.460 0.184 0.000 1.305 129 Y HN 0.286 nan 8.280 nan 0.000 0.600 130 K N 7.859 127.774 120.400 -0.809 0.000 2.334 130 K HA 0.372 4.687 4.320 -0.009 0.000 0.265 130 K C -1.437 174.739 176.600 -0.707 0.000 1.039 130 K CA -0.485 55.475 56.287 -0.545 0.000 0.920 130 K CB 0.245 32.526 32.500 -0.365 0.000 1.160 130 K HN 0.805 nan 8.250 nan 0.000 0.451 131 L N 3.398 124.492 121.223 -0.214 0.000 2.439 131 L HA 0.068 4.402 4.340 -0.009 0.000 0.269 131 L C 0.948 177.789 176.870 -0.049 0.000 1.179 131 L CA -0.240 54.611 54.840 0.019 0.000 0.828 131 L CB 1.141 43.293 42.059 0.155 0.000 1.106 131 L HN 0.852 nan 8.230 nan 0.000 0.467 132 S N 1.959 117.658 115.700 -0.001 0.000 2.598 132 S HA 0.140 4.604 4.470 -0.009 0.000 0.256 132 S C 1.104 175.701 174.600 -0.005 0.000 1.350 132 S CA -0.071 58.121 58.200 -0.014 0.000 0.984 132 S CB 1.053 64.255 63.200 0.003 0.000 0.930 132 S HN 0.700 nan 8.310 nan 0.000 0.577 133 A N 1.583 124.396 122.820 -0.012 0.000 1.855 133 A HA -0.089 4.226 4.320 -0.009 0.000 0.215 133 A C 2.066 179.651 177.584 0.003 0.000 1.191 133 A CA 1.801 53.833 52.037 -0.008 0.000 0.613 133 A CB -1.731 17.261 19.000 -0.012 0.000 0.829 133 A HN 0.928 nan 8.150 nan 0.000 0.442 134 N N 0.247 118.949 118.700 0.003 0.000 2.137 134 N HA -0.116 4.619 4.740 -0.009 0.000 0.190 134 N C 1.798 177.323 175.510 0.026 0.000 1.017 134 N CA 1.548 54.604 53.050 0.010 0.000 0.859 134 N CB -0.286 38.203 38.487 0.002 0.000 1.002 134 N HN 0.510 nan 8.380 nan 0.000 0.428 135 A N 0.802 123.643 122.820 0.035 0.000 1.933 135 A HA -0.138 4.177 4.320 -0.009 0.000 0.218 135 A C 2.016 179.645 177.584 0.075 0.000 1.175 135 A CA 1.199 53.278 52.037 0.069 0.000 0.628 135 A CB -0.452 18.608 19.000 0.100 0.000 0.814 135 A HN 0.262 nan 8.150 nan 0.000 0.444 136 N N 0.291 119.019 118.700 0.047 0.000 2.120 136 N HA -0.139 4.595 4.740 -0.009 0.000 0.188 136 N C 1.955 177.481 175.510 0.027 0.000 1.024 136 N CA 1.532 54.600 53.050 0.031 0.000 0.852 136 N CB -0.333 38.156 38.487 0.003 0.000 1.003 136 N HN 0.454 nan 8.380 nan 0.000 0.424 137 A N 1.171 124.005 122.820 0.023 0.000 1.930 137 A HA -0.039 4.276 4.320 -0.009 0.000 0.217 137 A C 2.307 179.910 177.584 0.031 0.000 1.175 137 A CA 0.726 52.775 52.037 0.019 0.000 0.627 137 A CB -0.535 18.472 19.000 0.012 0.000 0.815 137 A HN 0.228 nan 8.150 nan 0.000 0.443 138 I N -0.773 119.827 120.570 0.050 0.000 2.226 138 I HA -0.239 3.926 4.170 -0.009 0.000 0.245 138 I C 2.417 178.576 176.117 0.070 0.000 1.100 138 I CA 1.147 62.488 61.300 0.069 0.000 1.374 138 I CB -0.282 37.784 38.000 0.110 0.000 1.057 138 I HN 0.383 nan 8.210 nan 0.000 0.413 139 L N 0.506 121.776 121.223 0.079 0.000 2.046 139 L HA -0.144 4.190 4.340 -0.009 0.000 0.208 139 L C 2.427 179.321 176.870 0.040 0.000 1.077 139 L CA 1.728 56.613 54.840 0.075 0.000 0.747 139 L CB -0.504 41.608 42.059 0.089 0.000 0.896 139 L HN -0.032 nan 8.230 nan 0.000 0.432 140 V N -0.551 119.378 119.914 0.026 0.000 2.332 140 V HA -0.346 3.769 4.120 -0.009 0.000 0.248 140 V C 2.481 178.580 176.094 0.008 0.000 1.055 140 V CA 2.326 64.632 62.300 0.010 0.000 1.038 140 V CB -1.141 30.684 31.823 0.004 0.000 0.651 140 V HN 0.561 nan 8.190 nan 0.000 0.450 141 T N 0.039 114.600 114.554 0.011 0.000 2.788 141 T HA -0.088 4.257 4.350 -0.009 0.000 0.268 141 T C 1.801 176.499 174.700 -0.003 0.000 1.044 141 T CA 1.598 63.699 62.100 0.003 0.000 1.139 141 T CB -0.254 68.616 68.868 0.005 0.000 0.867 141 T HN 0.361 nan 8.240 nan 0.000 0.454 142 I N 0.962 121.534 120.570 0.004 0.000 2.226 142 I HA -0.189 3.976 4.170 -0.009 0.000 0.245 142 I C 2.702 178.813 176.117 -0.011 0.000 1.100 142 I CA 1.325 62.621 61.300 -0.007 0.000 1.374 142 I CB -0.393 37.607 38.000 0.001 0.000 1.057 142 I HN 0.283 nan 8.210 nan 0.000 0.413 143 Q N 0.268 120.066 119.800 -0.002 0.000 2.291 143 Q HA -0.102 4.232 4.340 -0.009 0.000 0.205 143 Q C 2.142 178.134 176.000 -0.013 0.000 0.970 143 Q CA 1.230 57.028 55.803 -0.008 0.000 0.876 143 Q CB -0.137 28.599 28.738 -0.003 0.000 0.935 143 Q HN 0.628 nan 8.270 nan 0.000 0.455 144 G N 0.806 109.599 108.800 -0.012 0.000 2.744 144 G HA2 0.098 4.053 3.960 -0.009 0.000 0.211 144 G HA3 0.098 4.053 3.960 -0.009 0.000 0.211 144 G C 0.882 175.772 174.900 -0.016 0.000 1.146 144 G CA -0.180 44.913 45.100 -0.013 0.000 0.787 144 G HN 0.318 nan 8.290 nan 0.000 0.534 145 I N -0.469 120.089 120.570 -0.020 0.000 3.110 145 I HA 0.539 4.704 4.170 -0.009 0.000 0.314 145 I C -0.164 175.936 176.117 -0.028 0.000 1.020 145 I CA -1.145 60.142 61.300 -0.022 0.000 1.169 145 I CB 1.067 39.052 38.000 -0.025 0.000 1.437 145 I HN 0.032 nan 8.210 nan 0.000 0.595 146 D N 1.953 122.336 120.400 -0.027 0.000 2.358 146 D HA 0.252 4.887 4.640 -0.009 0.000 0.244 146 D C -2.007 174.259 176.300 -0.056 0.000 1.163 146 D CA -1.889 52.090 54.000 -0.036 0.000 0.945 146 D CB 0.153 40.938 40.800 -0.027 0.000 1.152 146 D HN 0.307 nan 8.370 nan 0.000 0.451 147 P HA -0.083 nan 4.420 nan 0.000 0.216 147 P C 1.568 178.786 177.300 -0.136 0.000 1.153 147 P CA 1.718 64.745 63.100 -0.121 0.000 0.848 147 P CB -0.211 31.409 31.700 -0.133 0.000 0.787 148 G N 0.208 108.952 108.800 -0.093 0.000 2.440 148 G HA2 -0.266 3.688 3.960 -0.009 0.000 0.218 148 G HA3 -0.266 3.688 3.960 -0.009 0.000 0.218 148 G C 1.626 176.498 174.900 -0.047 0.000 1.154 148 G CA 0.674 45.730 45.100 -0.072 0.000 0.767 148 G HN 0.321 nan 8.290 nan 0.000 0.552 149 Q N -0.237 119.544 119.800 -0.033 0.000 2.083 149 Q HA -0.063 4.272 4.340 -0.009 0.000 0.198 149 Q C 2.771 178.747 176.000 -0.040 0.000 0.969 149 Q CA 1.172 56.967 55.803 -0.013 0.000 0.838 149 Q CB -0.185 28.549 28.738 -0.007 0.000 0.900 149 Q HN 0.561 nan 8.270 nan 0.000 0.436 150 Q N 0.540 120.303 119.800 -0.062 0.000 2.135 150 Q HA -0.180 4.154 4.340 -0.009 0.000 0.204 150 Q C 2.256 178.210 176.000 -0.076 0.000 0.981 150 Q CA 1.587 57.347 55.803 -0.072 0.000 0.856 150 Q CB -0.392 28.298 28.738 -0.080 0.000 0.902 150 Q HN 0.596 nan 8.270 nan 0.000 0.425 151 I N -2.692 117.818 120.570 -0.100 0.000 2.617 151 I HA -0.072 4.092 4.170 -0.009 0.000 0.256 151 I C 1.781 177.889 176.117 -0.015 0.000 1.167 151 I CA 0.976 62.236 61.300 -0.066 0.000 1.469 151 I CB -0.351 37.548 38.000 -0.168 0.000 1.098 151 I HN -0.098 nan 8.210 nan 0.000 0.436 152 T N 1.494 116.041 114.554 -0.013 0.000 2.812 152 T HA -0.047 4.297 4.350 -0.009 0.000 0.264 152 T C 2.113 176.800 174.700 -0.021 0.000 1.042 152 T CA 1.623 63.734 62.100 0.020 0.000 1.140 152 T CB -0.310 68.598 68.868 0.066 0.000 0.870 152 T HN 0.218 nan 8.240 nan 0.000 0.445 153 V N 1.562 121.439 119.914 -0.061 0.000 2.255 153 V HA -0.151 3.964 4.120 -0.009 0.000 0.247 153 V C 2.497 178.488 176.094 -0.172 0.000 1.051 153 V CA 1.391 63.615 62.300 -0.127 0.000 1.018 153 V CB -0.726 31.011 31.823 -0.143 0.000 0.641 153 V HN 0.288 nan 8.190 nan 0.000 0.445 154 L N -0.204 120.938 121.223 -0.135 0.000 1.989 154 L HA -0.174 4.161 4.340 -0.009 0.000 0.211 154 L C 2.594 179.380 176.870 -0.140 0.000 1.071 154 L CA 2.107 56.856 54.840 -0.151 0.000 0.749 154 L CB -1.100 40.924 42.059 -0.059 0.000 0.890 154 L HN 0.285 nan 8.230 nan 0.000 0.431 155 R N -0.288 120.163 120.500 -0.081 0.000 2.083 155 R HA -0.200 4.135 4.340 -0.009 0.000 0.237 155 R C 2.080 178.352 176.300 -0.048 0.000 1.137 155 R CA 2.180 58.239 56.100 -0.067 0.000 0.951 155 R CB -0.327 29.955 30.300 -0.030 0.000 0.851 155 R HN 0.557 nan 8.270 nan 0.000 0.434 156 N N -0.510 118.162 118.700 -0.047 0.000 2.120 156 N HA -0.177 4.558 4.740 -0.009 0.000 0.188 156 N C 1.932 177.411 175.510 -0.051 0.000 1.024 156 N CA 1.376 54.410 53.050 -0.027 0.000 0.852 156 N CB -0.180 38.295 38.487 -0.020 0.000 1.003 156 N HN 0.298 nan 8.380 nan 0.000 0.424 157 C N 0.232 119.438 119.300 -0.156 0.000 2.425 157 C HA -0.039 4.416 4.460 -0.009 0.000 0.277 157 C C 2.790 177.742 174.990 -0.063 0.000 1.280 157 C CA 0.285 59.189 59.018 -0.191 0.000 1.744 157 C CB -0.891 26.508 27.740 -0.567 0.000 1.989 157 C HN 0.285 nan 8.230 nan 0.000 0.491 158 V N 0.338 120.216 119.914 -0.061 0.000 2.358 158 V HA -0.158 3.957 4.120 -0.009 0.000 0.246 158 V C 2.432 178.680 176.094 0.257 0.000 1.047 158 V CA 1.876 64.218 62.300 0.069 0.000 1.035 158 V CB -0.482 31.367 31.823 0.044 0.000 0.658 158 V HN 0.450 nan 8.190 nan 0.000 0.452 159 V N -0.002 120.001 119.914 0.149 0.000 2.407 159 V HA -0.242 3.873 4.120 -0.009 0.000 0.248 159 V C 2.059 178.263 176.094 0.184 0.000 1.055 159 V CA 2.071 64.466 62.300 0.158 0.000 1.049 159 V CB -0.589 31.288 31.823 0.090 0.000 0.662 159 V HN 0.600 nan 8.190 nan 0.000 0.455 160 D N -0.662 119.823 120.400 0.142 0.000 2.363 160 D HA 0.052 4.686 4.640 -0.009 0.000 0.220 160 D C 1.010 177.402 176.300 0.154 0.000 0.994 160 D CA 0.343 54.416 54.000 0.121 0.000 0.890 160 D CB 0.064 40.918 40.800 0.089 0.000 0.906 160 D HN 0.397 nan 8.370 nan 0.000 0.530 161 M N -0.104 119.634 119.600 0.230 0.000 2.198 161 M HA 0.293 4.768 4.480 -0.009 0.000 0.315 161 M C 1.186 177.561 176.300 0.125 0.000 1.134 161 M CA 0.584 55.963 55.300 0.133 0.000 1.171 161 M CB 0.963 33.597 32.600 0.057 0.000 1.413 161 M HN 0.097 nan 8.290 nan 0.000 0.467 162 G N 0.766 109.549 108.800 -0.029 0.000 2.660 162 G HA2 -0.216 3.739 3.960 -0.009 0.000 0.247 162 G HA3 -0.216 3.739 3.960 -0.009 0.000 0.247 162 G C -1.123 173.841 174.900 0.106 0.000 1.328 162 G CA -0.891 44.222 45.100 0.022 0.000 0.884 162 G HN 0.734 nan 8.290 nan 0.000 0.531 163 F N 1.904 121.831 119.950 -0.039 0.000 2.572 163 F HA 0.459 4.981 4.527 -0.008 0.000 0.370 163 F C 0.684 176.422 175.800 -0.102 0.000 1.103 163 F CA -0.246 57.711 58.000 -0.072 0.000 1.286 163 F CB 0.891 39.839 39.000 -0.086 0.000 1.105 163 F HN 0.541 nan 8.300 nan 0.000 0.583 164 D N 3.785 123.791 120.400 -0.656 0.000 2.317 164 D HA 0.085 4.720 4.640 -0.009 0.000 0.252 164 D C 0.579 176.285 176.300 -0.989 0.000 1.174 164 D CA 0.024 53.672 54.000 -0.586 0.000 0.866 164 D CB 0.961 41.529 40.800 -0.387 0.000 1.127 164 D HN 0.644 nan 8.370 nan 0.000 0.467 165 T N -0.305 113.856 114.554 -0.655 0.000 3.176 165 T HA 0.042 4.386 4.350 -0.009 0.000 0.263 165 T C 1.537 176.042 174.700 -0.326 0.000 1.021 165 T CA 0.187 61.925 62.100 -0.604 0.000 0.905 165 T CB -0.274 68.203 68.868 -0.651 0.000 1.057 165 T HN 0.247 nan 8.240 nan 0.000 0.558 166 S N 2.014 117.546 115.700 -0.281 0.000 2.423 166 S HA -0.033 4.431 4.470 -0.009 0.000 0.231 166 S C 1.669 176.199 174.600 -0.117 0.000 1.014 166 S CA 0.256 58.360 58.200 -0.159 0.000 0.965 166 S CB -0.441 62.681 63.200 -0.130 0.000 0.785 166 S HN 0.554 nan 8.310 nan 0.000 0.495 167 K N 0.773 121.091 120.400 -0.136 0.000 2.444 167 K HA 0.302 4.616 4.320 -0.009 0.000 0.193 167 K C -0.236 176.351 176.600 -0.021 0.000 1.024 167 K CA 0.058 56.305 56.287 -0.066 0.000 1.077 167 K CB -0.065 32.401 32.500 -0.057 0.000 0.833 167 K HN 0.435 nan 8.250 nan 0.000 0.517 168 L N 0.130 121.341 121.223 -0.020 0.000 2.307 168 L HA 0.258 4.593 4.340 -0.009 0.000 0.284 168 L C 1.484 178.383 176.870 0.048 0.000 1.023 168 L CA -0.534 54.334 54.840 0.047 0.000 0.810 168 L CB 1.580 43.706 42.059 0.113 0.000 1.231 168 L HN 0.082 nan 8.230 nan 0.000 0.423 169 G N 1.316 110.149 108.800 0.055 0.000 2.443 169 G HA2 -0.124 3.831 3.960 -0.009 0.000 0.219 169 G HA3 -0.124 3.831 3.960 -0.009 0.000 0.219 169 G C 0.607 175.544 174.900 0.062 0.000 1.131 169 G CA 0.648 45.776 45.100 0.046 0.000 0.775 169 G HN 0.511 nan 8.290 nan 0.000 0.547 170 S N -2.207 113.550 115.700 0.095 0.000 2.541 170 S HA 0.649 5.113 4.470 -0.009 0.000 0.271 170 S C -2.068 172.656 174.600 0.207 0.000 1.133 170 S CA -0.784 57.484 58.200 0.112 0.000 0.876 170 S CB 1.780 65.023 63.200 0.071 0.000 1.105 170 S HN 0.244 nan 8.310 nan 0.000 0.470 171 Y N 2.836 123.155 120.300 0.031 0.000 2.552 171 Y HA 0.343 4.887 4.550 -0.009 0.000 0.337 171 Y C -0.783 175.138 175.900 0.035 0.000 1.094 171 Y CA -0.709 57.416 58.100 0.041 0.000 1.028 171 Y CB 1.500 39.990 38.460 0.051 0.000 1.321 171 Y HN 0.783 nan 8.280 nan 0.000 0.456 172 Q N 5.089 124.682 119.800 -0.344 0.000 2.349 172 Q HA 0.181 4.516 4.340 -0.009 0.000 0.287 172 Q C -1.171 174.858 176.000 0.048 0.000 1.044 172 Q CA 0.084 55.788 55.803 -0.164 0.000 0.918 172 Q CB 0.679 29.256 28.738 -0.268 0.000 1.242 172 Q HN 0.713 nan 8.270 nan 0.000 0.405 173 R N 1.066 121.606 120.500 0.067 0.000 2.439 173 R HA 0.613 4.947 4.340 -0.009 0.000 0.310 173 R C -1.109 175.234 176.300 0.073 0.000 0.955 173 R CA -0.873 55.284 56.100 0.095 0.000 0.853 173 R CB 1.241 31.583 30.300 0.071 0.000 1.171 173 R HN 0.369 nan 8.270 nan 0.000 0.449 174 V N 2.179 122.155 119.914 0.104 0.000 2.357 174 V HA 0.709 4.824 4.120 -0.009 0.000 0.284 174 V C -0.080 175.924 176.094 -0.150 0.000 1.018 174 V CA -0.565 61.766 62.300 0.051 0.000 0.841 174 V CB 1.199 33.157 31.823 0.224 0.000 0.991 174 V HN 0.976 nan 8.190 nan 0.000 0.437 175 A N 3.953 126.612 122.820 -0.268 0.000 2.515 175 A HA 0.808 5.122 4.320 -0.009 0.000 0.296 175 A C -0.341 176.939 177.584 -0.505 0.000 1.094 175 A CA -0.843 50.984 52.037 -0.350 0.000 0.718 175 A CB 1.154 20.052 19.000 -0.171 0.000 1.307 175 A HN 0.787 nan 8.150 nan 0.000 0.408 176 E N 1.041 120.969 120.200 -0.453 0.000 2.425 176 E HA 0.312 4.657 4.350 -0.009 0.000 0.258 176 E C -2.235 174.326 176.600 -0.066 0.000 1.151 176 E CA -1.303 54.929 56.400 -0.281 0.000 0.958 176 E CB -0.294 29.323 29.700 -0.139 0.000 0.968 176 E HN 0.394 nan 8.360 nan 0.000 0.451 177 P HA 0.020 nan 4.420 nan 0.000 0.272 177 P C -0.864 176.462 177.300 0.044 0.000 1.223 177 P CA -0.225 62.915 63.100 0.066 0.000 0.784 177 P CB 0.489 32.245 31.700 0.094 0.000 0.923 178 V N 3.584 123.533 119.914 0.058 0.000 2.408 178 V HA 0.077 4.192 4.120 -0.009 0.000 0.267 178 V C 0.404 176.549 176.094 0.084 0.000 1.047 178 V CA -0.369 61.990 62.300 0.099 0.000 0.937 178 V CB 1.045 32.943 31.823 0.126 0.000 0.999 178 V HN 0.245 nan 8.190 nan 0.000 0.472 179 V N 8.472 128.429 119.914 0.072 0.000 2.583 179 V HA 0.245 4.360 4.120 -0.009 0.000 0.287 179 V C -1.886 174.214 176.094 0.009 0.000 1.051 179 V CA -1.559 60.757 62.300 0.028 0.000 1.010 179 V CB 1.192 33.016 31.823 0.002 0.000 0.988 179 V HN 0.765 nan 8.190 nan 0.000 0.478 180 P HA 0.195 nan 4.420 nan 0.000 0.266 180 P C -2.475 174.782 177.300 -0.070 0.000 1.195 180 P CA -0.768 62.315 63.100 -0.027 0.000 0.768 180 P CB -0.254 31.435 31.700 -0.018 0.000 0.838 181 P HA 0.006 nan 4.420 nan 0.000 0.268 181 P C -0.370 176.867 177.300 -0.105 0.000 1.208 181 P CA -0.144 62.864 63.100 -0.154 0.000 0.777 181 P CB 0.204 31.796 31.700 -0.180 0.000 0.875 182 Q N 0.529 120.264 119.800 -0.108 0.000 2.421 182 Q HA 0.098 4.432 4.340 -0.009 0.000 0.255 182 Q C 0.188 176.145 176.000 -0.072 0.000 1.013 182 Q CA -0.479 55.276 55.803 -0.080 0.000 0.895 182 Q CB 0.521 29.212 28.738 -0.078 0.000 1.271 182 Q HN 0.376 nan 8.270 nan 0.000 0.460 183 E N 1.713 121.880 120.200 -0.056 0.000 2.414 183 E HA -0.088 4.257 4.350 -0.009 0.000 0.263 183 E C 0.326 176.895 176.600 -0.051 0.000 1.000 183 E CA -0.075 56.296 56.400 -0.049 0.000 0.914 183 E CB 0.847 30.524 29.700 -0.038 0.000 0.948 183 E HN 0.844 nan 8.360 nan 0.000 0.444 184 M N 3.724 123.294 119.600 -0.049 0.000 2.149 184 M HA -0.196 4.278 4.480 -0.009 0.000 0.261 184 M C 2.084 178.358 176.300 -0.043 0.000 1.064 184 M CA 1.718 56.989 55.300 -0.049 0.000 1.102 184 M CB -0.392 32.182 32.600 -0.044 0.000 1.369 184 M HN 0.488 nan 8.290 nan 0.000 0.408 185 S N -0.292 115.386 115.700 -0.036 0.000 2.399 185 S HA -0.228 4.237 4.470 -0.009 0.000 0.231 185 S C 1.771 176.352 174.600 -0.033 0.000 1.022 185 S CA 1.750 59.931 58.200 -0.032 0.000 0.983 185 S CB -0.316 62.867 63.200 -0.027 0.000 0.803 185 S HN 0.818 nan 8.310 nan 0.000 0.480 186 Q N 0.011 119.789 119.800 -0.037 0.000 2.356 186 Q HA 0.222 4.557 4.340 -0.009 0.000 0.205 186 Q C 0.643 176.619 176.000 -0.040 0.000 0.901 186 Q CA -0.266 55.516 55.803 -0.036 0.000 0.938 186 Q CB -0.041 28.676 28.738 -0.035 0.000 1.081 186 Q HN 0.335 nan 8.270 nan 0.000 0.517 187 R N 1.562 122.034 120.500 -0.047 0.000 2.861 187 R HA 0.085 4.420 4.340 -0.009 0.000 0.268 187 R C 0.181 176.454 176.300 -0.046 0.000 1.027 187 R CA 0.959 57.027 56.100 -0.053 0.000 1.163 187 R CB 0.099 30.362 30.300 -0.062 0.000 1.060 187 R HN 0.340 nan 8.270 nan 0.000 0.483 188 T N -1.219 113.307 114.554 -0.047 0.000 2.927 188 T HA 0.399 4.744 4.350 -0.009 0.000 0.281 188 T C -0.186 174.486 174.700 -0.046 0.000 0.998 188 T CA -0.939 61.136 62.100 -0.041 0.000 1.019 188 T CB 1.410 70.256 68.868 -0.037 0.000 1.061 188 T HN 0.344 nan 8.240 nan 0.000 0.518 189 K N 1.517 121.892 120.400 -0.042 0.000 2.471 189 K HA 0.509 4.824 4.320 -0.009 0.000 0.252 189 K C -0.276 176.297 176.600 -0.046 0.000 0.938 189 K CA -0.931 55.328 56.287 -0.047 0.000 0.796 189 K CB 2.354 34.828 32.500 -0.045 0.000 1.161 189 K HN 0.712 nan 8.250 nan 0.000 0.425 190 V N 0.099 119.980 119.914 -0.056 0.000 3.133 190 V HA 0.364 4.479 4.120 -0.009 0.000 0.305 190 V C -0.309 175.749 176.094 -0.059 0.000 1.084 190 V CA -0.483 61.783 62.300 -0.058 0.000 1.089 190 V CB 1.255 33.031 31.823 -0.078 0.000 1.073 190 V HN 0.871 nan 8.190 nan 0.000 0.477 191 Q N 1.665 121.433 119.800 -0.053 0.000 2.285 191 Q HA 0.659 4.993 4.340 -0.009 0.000 0.269 191 Q C -1.625 174.345 176.000 -0.050 0.000 1.030 191 Q CA -0.625 55.149 55.803 -0.049 0.000 0.788 191 Q CB 2.013 30.730 28.738 -0.035 0.000 1.266 191 Q HN 0.887 nan 8.270 nan 0.000 0.438 192 I N 3.037 123.572 120.570 -0.058 0.000 2.382 192 I HA 0.237 4.402 4.170 -0.009 0.000 0.286 192 I C -0.393 175.699 176.117 -0.042 0.000 1.002 192 I CA -0.856 60.411 61.300 -0.056 0.000 1.135 192 I CB 1.803 39.752 38.000 -0.084 0.000 1.288 192 I HN 0.613 nan 8.210 nan 0.000 0.448 193 E N 4.714 124.898 120.200 -0.027 0.000 2.463 193 E HA 0.251 4.596 4.350 -0.009 0.000 0.248 193 E C 1.028 177.616 176.600 -0.021 0.000 1.106 193 E CA 1.418 57.806 56.400 -0.020 0.000 0.946 193 E CB 0.053 29.747 29.700 -0.011 0.000 0.971 193 E HN 0.827 nan 8.360 nan 0.000 0.478 194 G N 2.463 111.249 108.800 -0.023 0.000 2.213 194 G HA2 -0.216 3.738 3.960 -0.009 0.000 0.226 194 G HA3 -0.216 3.738 3.960 -0.009 0.000 0.226 194 G C -0.202 174.679 174.900 -0.030 0.000 0.992 194 G CA -0.058 45.030 45.100 -0.020 0.000 0.632 194 G HN 0.521 nan 8.290 nan 0.000 0.511 195 V N 1.648 121.534 119.914 -0.047 0.000 2.443 195 V HA 0.658 4.772 4.120 -0.009 0.000 0.293 195 V C 0.835 176.882 176.094 -0.079 0.000 1.021 195 V CA 0.388 62.647 62.300 -0.068 0.000 0.848 195 V CB 1.551 33.318 31.823 -0.093 0.000 0.998 195 V HN 0.737 nan 8.190 nan 0.000 0.424 196 T N -0.584 113.926 114.554 -0.074 0.000 3.040 196 T HA 0.129 4.473 4.350 -0.009 0.000 0.266 196 T C 0.652 175.299 174.700 -0.088 0.000 1.005 196 T CA -0.257 61.799 62.100 -0.074 0.000 0.906 196 T CB -0.105 68.731 68.868 -0.053 0.000 1.082 196 T HN 0.467 nan 8.240 nan 0.000 0.531 197 N N 2.838 121.473 118.700 -0.109 0.000 2.365 197 N HA -0.047 4.687 4.740 -0.009 0.000 0.265 197 N C 1.470 176.895 175.510 -0.141 0.000 1.288 197 N CA 0.767 53.741 53.050 -0.127 0.000 0.869 197 N CB 1.282 39.670 38.487 -0.165 0.000 1.071 197 N HN 0.516 nan 8.380 nan 0.000 0.480 198 S N 2.299 117.933 115.700 -0.110 0.000 2.423 198 S HA -0.105 4.360 4.470 -0.009 0.000 0.231 198 S C 1.646 176.180 174.600 -0.109 0.000 1.014 198 S CA 1.225 59.367 58.200 -0.097 0.000 0.965 198 S CB -0.182 62.976 63.200 -0.069 0.000 0.785 198 S HN 0.615 nan 8.310 nan 0.000 0.495 199 T N 2.295 116.768 114.554 -0.134 0.000 2.708 199 T HA -0.007 4.338 4.350 -0.009 0.000 0.266 199 T C 1.861 176.437 174.700 -0.206 0.000 1.037 199 T CA 1.458 63.471 62.100 -0.144 0.000 1.146 199 T CB -0.546 68.222 68.868 -0.166 0.000 0.865 199 T HN 0.296 nan 8.240 nan 0.000 0.435 200 V N 1.514 121.204 119.914 -0.373 0.000 2.343 200 V HA -0.108 4.007 4.120 -0.009 0.000 0.247 200 V C 2.472 178.423 176.094 -0.240 0.000 1.051 200 V CA 1.407 63.389 62.300 -0.530 0.000 1.036 200 V CB -0.640 30.776 31.823 -0.677 0.000 0.654 200 V HN 0.437 nan 8.190 nan 0.000 0.451 201 L N -0.678 120.437 121.223 -0.180 0.000 2.046 201 L HA -0.241 4.094 4.340 -0.009 0.000 0.208 201 L C 2.656 179.483 176.870 -0.072 0.000 1.077 201 L CA 1.747 56.514 54.840 -0.121 0.000 0.747 201 L CB -0.541 41.455 42.059 -0.106 0.000 0.896 201 L HN 0.363 nan 8.230 nan 0.000 0.432 202 Q N -1.454 118.313 119.800 -0.055 0.000 2.172 202 Q HA -0.219 4.115 4.340 -0.009 0.000 0.200 202 Q C 2.002 178.005 176.000 0.006 0.000 0.964 202 Q CA 1.360 57.144 55.803 -0.032 0.000 0.855 202 Q CB -0.188 28.534 28.738 -0.027 0.000 0.918 202 Q HN 0.433 nan 8.270 nan 0.000 0.444 203 Y N 1.223 121.468 120.300 -0.091 0.000 2.070 203 Y HA -0.305 4.240 4.550 -0.008 0.000 0.280 203 Y C 2.048 177.918 175.900 -0.051 0.000 1.148 203 Y CA 1.670 59.756 58.100 -0.023 0.000 1.125 203 Y CB -0.094 38.386 38.460 0.034 0.000 0.975 203 Y HN 0.034 nan 8.280 nan 0.000 0.492 204 M N 0.174 119.858 119.600 0.139 0.000 2.080 204 M HA -0.221 4.253 4.480 -0.009 0.000 0.260 204 M C 1.695 177.948 176.300 -0.077 0.000 1.068 204 M CA 1.822 57.121 55.300 -0.001 0.000 1.109 204 M CB -1.207 31.338 32.600 -0.092 0.000 1.342 204 M HN 0.319 nan 8.290 nan 0.000 0.405 205 D N 0.389 120.742 120.400 -0.078 0.000 2.117 205 D HA -0.101 4.533 4.640 -0.009 0.000 0.198 205 D C 1.802 178.028 176.300 -0.124 0.000 0.982 205 D CA 0.925 54.872 54.000 -0.089 0.000 0.828 205 D CB -0.492 40.262 40.800 -0.076 0.000 0.967 205 D HN 0.303 nan 8.370 nan 0.000 0.464 206 N N 0.714 119.329 118.700 -0.142 0.000 2.104 206 N HA -0.129 4.605 4.740 -0.009 0.000 0.190 206 N C 1.851 177.198 175.510 -0.271 0.000 1.024 206 N CA 0.373 53.307 53.050 -0.194 0.000 0.853 206 N CB -0.432 37.951 38.487 -0.173 0.000 1.008 206 N HN 0.138 nan 8.380 nan 0.000 0.424 207 L N 1.900 122.954 121.223 -0.282 0.000 2.056 207 L HA 0.001 4.336 4.340 -0.009 0.000 0.207 207 L C 1.416 178.184 176.870 -0.171 0.000 1.078 207 L CA 1.538 56.217 54.840 -0.269 0.000 0.749 207 L CB -0.958 40.929 42.059 -0.287 0.000 0.901 207 L HN 0.077 nan 8.230 nan 0.000 0.433 208 N N -0.117 118.509 118.700 -0.124 0.000 2.443 208 N HA -0.058 4.676 4.740 -0.009 0.000 0.184 208 N C 1.352 176.789 175.510 -0.122 0.000 1.037 208 N CA 1.120 54.118 53.050 -0.087 0.000 0.896 208 N CB -0.094 38.357 38.487 -0.059 0.000 0.959 208 N HN 0.477 nan 8.380 nan 0.000 0.442 209 A N 0.044 122.757 122.820 -0.179 0.000 2.430 209 A HA 0.163 4.478 4.320 -0.009 0.000 0.243 209 A C 0.394 177.795 177.584 -0.304 0.000 1.254 209 A CA -0.303 51.617 52.037 -0.195 0.000 0.914 209 A CB 0.057 18.954 19.000 -0.170 0.000 0.998 209 A HN 0.157 nan 8.150 nan 0.000 0.515 210 N N 0.578 119.019 118.700 -0.431 0.000 2.714 210 N HA -0.166 4.569 4.740 -0.009 0.000 0.250 210 N C -0.506 174.306 175.510 -1.164 0.000 1.117 210 N CA 1.218 53.741 53.050 -0.877 0.000 0.719 210 N CB -0.979 37.198 38.487 -0.517 0.000 1.081 210 N HN 0.616 nan 8.380 nan 0.000 0.557 211 D N 0.135 120.105 120.400 -0.718 0.000 2.551 211 D HA 0.129 4.763 4.640 -0.009 0.000 0.223 211 D C 0.923 176.965 176.300 -0.431 0.000 1.144 211 D CA -0.431 53.278 54.000 -0.485 0.000 1.025 211 D CB -0.503 40.139 40.800 -0.264 0.000 1.085 211 D HN 0.112 nan 8.370 nan 0.000 0.506 212 F N 0.480 120.375 119.950 -0.093 0.000 2.234 212 F HA -0.055 4.466 4.527 -0.009 0.000 0.299 212 F C 2.037 177.842 175.800 0.007 0.000 1.087 212 F CA 0.324 58.275 58.000 -0.081 0.000 1.340 212 F CB -0.270 38.732 39.000 0.003 0.000 1.031 212 F HN 0.178 nan 8.300 nan 0.000 0.500 213 D N -0.036 120.457 120.400 0.155 0.000 2.117 213 D HA -0.141 4.493 4.640 -0.009 0.000 0.198 213 D C 1.912 178.268 176.300 0.093 0.000 0.982 213 D CA 1.032 55.106 54.000 0.123 0.000 0.828 213 D CB -0.411 40.436 40.800 0.079 0.000 0.967 213 D HN 0.209 nan 8.370 nan 0.000 0.464 214 N N 0.295 119.017 118.700 0.037 0.000 2.300 214 N HA -0.067 4.668 4.740 -0.009 0.000 0.179 214 N C 1.847 177.393 175.510 0.060 0.000 1.016 214 N CA 0.092 53.160 53.050 0.030 0.000 0.876 214 N CB -0.072 38.405 38.487 -0.016 0.000 0.979 214 N HN 0.133 nan 8.380 nan 0.000 0.432 215 L N 1.305 122.550 121.223 0.036 0.000 2.017 215 L HA -0.035 4.300 4.340 -0.009 0.000 0.208 215 L C 2.019 179.073 176.870 0.307 0.000 1.073 215 L CA 1.274 56.150 54.840 0.059 0.000 0.745 215 L CB -0.825 41.130 42.059 -0.173 0.000 0.894 215 L HN 0.014 nan 8.230 nan 0.000 0.432 216 I N -0.896 119.873 120.570 0.332 0.000 2.493 216 I HA -0.216 3.948 4.170 -0.009 0.000 0.254 216 I C 2.296 178.645 176.117 0.387 0.000 1.160 216 I CA 1.267 62.819 61.300 0.421 0.000 1.445 216 I CB -0.297 37.879 38.000 0.293 0.000 1.086 216 I HN 0.244 nan 8.210 nan 0.000 0.433 217 S N 0.363 116.218 115.700 0.258 0.000 2.440 217 S HA -0.115 4.350 4.470 -0.009 0.000 0.238 217 S C 1.788 176.514 174.600 0.210 0.000 1.010 217 S CA 1.208 59.526 58.200 0.196 0.000 0.972 217 S CB -0.462 62.812 63.200 0.124 0.000 0.774 217 S HN 0.485 nan 8.310 nan 0.000 0.501 218 L N -0.409 120.967 121.223 0.255 0.000 2.552 218 L HA 0.168 4.502 4.340 -0.009 0.000 0.227 218 L C -0.070 176.870 176.870 0.116 0.000 1.146 218 L CA 0.181 55.115 54.840 0.157 0.000 0.858 218 L CB -0.259 41.873 42.059 0.121 0.000 0.969 218 L HN 0.181 nan 8.230 nan 0.000 0.451 219 F N 0.360 120.433 119.950 0.205 0.000 2.397 219 F HA 0.522 5.043 4.527 -0.010 0.000 0.331 219 F C 0.834 176.743 175.800 0.182 0.000 1.090 219 F CA -0.955 57.177 58.000 0.220 0.000 1.065 219 F CB 0.902 40.044 39.000 0.236 0.000 1.184 219 F HN -0.208 nan 8.300 nan 0.000 0.499 220 A N 2.225 125.261 122.820 0.360 0.000 2.351 220 A HA 0.265 4.580 4.320 -0.009 0.000 0.257 220 A C 1.260 179.021 177.584 0.294 0.000 1.087 220 A CA -0.485 51.720 52.037 0.281 0.000 0.798 220 A CB 0.337 19.508 19.000 0.285 0.000 1.033 220 A HN 0.799 nan 8.150 nan 0.000 0.488 221 E N 0.799 121.127 120.200 0.213 0.000 2.171 221 E HA -0.191 4.154 4.350 -0.009 0.000 0.197 221 E C 0.824 177.546 176.600 0.204 0.000 0.997 221 E CA 1.672 58.179 56.400 0.178 0.000 0.810 221 E CB -0.101 29.677 29.700 0.129 0.000 0.738 221 E HN 0.739 nan 8.360 nan 0.000 0.467 222 D N 0.159 120.719 120.400 0.267 0.000 2.224 222 D HA -0.018 4.617 4.640 -0.009 0.000 0.205 222 D C 0.891 177.410 176.300 0.364 0.000 0.965 222 D CA 0.614 54.821 54.000 0.346 0.000 0.852 222 D CB -0.378 40.718 40.800 0.493 0.000 0.947 222 D HN 0.110 nan 8.370 nan 0.000 0.494 223 G N -0.227 108.821 108.800 0.413 0.000 2.562 223 G HA2 0.364 4.319 3.960 -0.009 0.000 0.233 223 G HA3 0.364 4.319 3.960 -0.009 0.000 0.233 223 G C -0.342 174.714 174.900 0.259 0.000 1.266 223 G CA 0.402 45.750 45.100 0.414 0.000 0.852 223 G HN 0.275 nan 8.290 nan 0.000 0.581 224 A N 0.740 123.709 122.820 0.249 0.000 2.556 224 A HA 0.761 5.075 4.320 -0.009 0.000 0.294 224 A C -1.063 176.601 177.584 0.133 0.000 1.091 224 A CA -0.650 51.472 52.037 0.141 0.000 0.704 224 A CB 1.872 20.939 19.000 0.113 0.000 1.300 224 A HN 1.281 nan 8.150 nan 0.000 0.406 225 L N 0.430 121.616 121.223 -0.061 0.000 2.385 225 L HA 0.661 4.995 4.340 -0.009 0.000 0.273 225 L C -0.577 176.141 176.870 -0.253 0.000 0.990 225 L CA -0.293 54.456 54.840 -0.151 0.000 0.821 225 L CB 1.906 43.892 42.059 -0.121 0.000 1.279 225 L HN 0.833 nan 8.230 nan 0.000 0.412 226 Q N 6.369 125.994 119.800 -0.291 0.000 2.381 226 Q HA 0.516 4.851 4.340 -0.009 0.000 0.263 226 Q C -2.553 173.311 176.000 -0.226 0.000 1.030 226 Q CA -1.968 53.706 55.803 -0.214 0.000 0.772 226 Q CB 1.906 30.585 28.738 -0.097 0.000 1.232 226 Q HN 0.367 nan 8.270 nan 0.000 0.476 227 P HA 0.239 nan 4.420 nan 0.000 0.276 227 P C -2.638 174.560 177.300 -0.170 0.000 1.252 227 P CA -1.692 61.321 63.100 -0.144 0.000 0.802 227 P CB -0.021 31.640 31.700 -0.065 0.000 1.035 228 P HA -0.022 nan 4.420 nan 0.000 0.258 228 P C -0.457 176.682 177.300 -0.269 0.000 1.172 228 P CA 0.639 63.469 63.100 -0.450 0.000 0.762 228 P CB -0.717 30.739 31.700 -0.406 0.000 0.764 229 F N 0.515 120.448 119.950 -0.028 0.000 3.091 229 F HA -0.245 4.276 4.527 -0.010 0.000 0.288 229 F C 0.573 176.362 175.800 -0.019 0.000 0.907 229 F CA 0.972 58.961 58.000 -0.019 0.000 1.028 229 F CB -2.604 36.386 39.000 -0.016 0.000 1.022 229 F HN 0.435 nan 8.300 nan 0.000 0.665 230 Q N -0.687 119.152 119.800 0.066 0.000 2.456 230 Q HA 0.499 4.834 4.340 -0.009 0.000 0.283 230 Q C -0.001 175.990 176.000 -0.015 0.000 1.084 230 Q CA -1.469 54.346 55.803 0.021 0.000 0.801 230 Q CB 2.245 30.968 28.738 -0.024 0.000 1.434 230 Q HN -0.091 nan 8.270 nan 0.000 0.419 231 K N 1.451 121.836 120.400 -0.025 0.000 2.219 231 K HA 0.273 4.588 4.320 -0.009 0.000 0.258 231 K C -2.356 174.208 176.600 -0.060 0.000 1.008 231 K CA -1.656 54.614 56.287 -0.028 0.000 0.928 231 K CB -0.237 32.247 32.500 -0.028 0.000 0.983 231 K HN 0.367 nan 8.250 nan 0.000 0.484 232 P HA 0.084 nan 4.420 nan 0.000 0.264 232 P C -0.195 177.050 177.300 -0.093 0.000 1.193 232 P CA 0.383 63.476 63.100 -0.012 0.000 0.763 232 P CB 0.201 31.948 31.700 0.078 0.000 0.810 233 I N 3.432 123.893 120.570 -0.182 0.000 2.312 233 I HA 0.188 4.353 4.170 -0.009 0.000 0.291 233 I C 0.192 176.217 176.117 -0.153 0.000 1.031 233 I CA -0.697 60.471 61.300 -0.220 0.000 1.293 233 I CB 0.989 38.742 38.000 -0.412 0.000 1.403 233 I HN -0.015 nan 8.210 nan 0.000 0.484 234 V N 5.259 125.116 119.914 -0.095 0.000 2.547 234 V HA 0.852 4.967 4.120 -0.009 0.000 0.299 234 V C 0.442 176.511 176.094 -0.043 0.000 1.040 234 V CA -0.422 61.852 62.300 -0.044 0.000 0.913 234 V CB 1.306 33.119 31.823 -0.016 0.000 0.992 234 V HN 1.064 nan 8.190 nan 0.000 0.449 235 G N 3.786 112.581 108.800 -0.009 0.000 2.785 235 G HA2 -0.144 3.810 3.960 -0.009 0.000 0.686 235 G HA3 -0.144 3.810 3.960 -0.009 0.000 0.686 235 G C -0.003 174.868 174.900 -0.048 0.000 1.155 235 G CA -0.049 45.054 45.100 0.005 0.000 0.760 235 G HN 0.719 nan 8.290 nan 0.000 0.624 236 K N 0.476 120.874 120.400 -0.004 0.000 2.057 236 K HA -0.098 4.216 4.320 -0.009 0.000 0.207 236 K C 2.296 178.866 176.600 -0.049 0.000 1.049 236 K CA 1.787 58.056 56.287 -0.028 0.000 0.931 236 K CB -0.064 32.471 32.500 0.057 0.000 0.714 236 K HN 0.577 nan 8.250 nan 0.000 0.440 237 E N 1.013 121.201 120.200 -0.020 0.000 2.038 237 E HA -0.191 4.154 4.350 -0.009 0.000 0.195 237 E C 1.776 178.346 176.600 -0.050 0.000 1.000 237 E CA 1.212 57.601 56.400 -0.018 0.000 0.803 237 E CB -0.399 29.300 29.700 -0.001 0.000 0.750 237 E HN 0.305 nan 8.360 nan 0.000 0.448 238 N N 0.248 118.905 118.700 -0.070 0.000 2.084 238 N HA -0.090 4.644 4.740 -0.009 0.000 0.190 238 N C 1.947 177.358 175.510 -0.165 0.000 1.030 238 N CA 1.520 54.514 53.050 -0.095 0.000 0.849 238 N CB -0.758 37.673 38.487 -0.094 0.000 1.012 238 N HN 0.137 nan 8.380 nan 0.000 0.423 239 T N 2.117 116.511 114.554 -0.266 0.000 2.622 239 T HA -0.131 4.213 4.350 -0.009 0.000 0.266 239 T C 2.002 176.394 174.700 -0.513 0.000 1.047 239 T CA 0.947 62.744 62.100 -0.505 0.000 1.159 239 T CB -0.542 67.928 68.868 -0.663 0.000 0.863 239 T HN 0.115 nan 8.240 nan 0.000 0.422 240 L N 1.555 122.636 121.223 -0.238 0.000 2.013 240 L HA -0.101 4.234 4.340 -0.009 0.000 0.212 240 L C 2.496 179.326 176.870 -0.068 0.000 1.073 240 L CA 2.001 56.831 54.840 -0.018 0.000 0.753 240 L CB -0.625 41.471 42.059 0.062 0.000 0.890 240 L HN 0.123 nan 8.230 nan 0.000 0.432 241 R N -1.323 119.131 120.500 -0.078 0.000 2.096 241 R HA -0.275 4.060 4.340 -0.009 0.000 0.240 241 R C 2.300 178.549 176.300 -0.085 0.000 1.139 241 R CA 2.189 58.250 56.100 -0.065 0.000 0.952 241 R CB -0.824 29.456 30.300 -0.034 0.000 0.854 241 R HN 0.446 nan 8.270 nan 0.000 0.436 242 F N 0.348 120.144 119.950 -0.257 0.000 2.095 242 F HA -0.197 4.325 4.527 -0.008 0.000 0.298 242 F C 1.566 177.228 175.800 -0.231 0.000 1.104 242 F CA 1.487 59.332 58.000 -0.258 0.000 1.232 242 F CB -0.378 38.412 39.000 -0.349 0.000 0.987 242 F HN -0.009 nan 8.300 nan 0.000 0.475 243 F N 0.829 120.607 119.950 -0.287 0.000 2.075 243 F HA -0.117 4.405 4.527 -0.009 0.000 0.297 243 F C 2.635 177.784 175.800 -1.086 0.000 1.113 243 F CA 1.637 59.267 58.000 -0.616 0.000 1.218 243 F CB -1.336 37.377 39.000 -0.479 0.000 0.984 243 F HN -0.123 nan 8.300 nan 0.000 0.472 244 R N -0.011 120.081 120.500 -0.680 0.000 2.105 244 R HA -0.157 4.178 4.340 -0.009 0.000 0.239 244 R C 2.045 178.139 176.300 -0.345 0.000 1.135 244 R CA 1.621 57.372 56.100 -0.583 0.000 0.967 244 R CB -0.327 29.827 30.300 -0.244 0.000 0.861 244 R HN 0.404 nan 8.270 nan 0.000 0.442 245 E N -0.378 119.641 120.200 -0.301 0.000 2.190 245 E HA -0.079 4.266 4.350 -0.009 0.000 0.191 245 E C 0.941 177.393 176.600 -0.247 0.000 0.978 245 E CA 0.747 57.014 56.400 -0.223 0.000 0.839 245 E CB 0.421 30.021 29.700 -0.166 0.000 0.787 245 E HN 0.407 nan 8.360 nan 0.000 0.473 246 E N -1.154 118.815 120.200 -0.386 0.000 2.641 246 E HA 0.125 4.470 4.350 -0.009 0.000 0.224 246 E C 0.374 176.781 176.600 -0.322 0.000 0.951 246 E CA -0.060 56.110 56.400 -0.383 0.000 1.102 246 E CB 0.983 30.316 29.700 -0.611 0.000 1.091 246 E HN 0.082 nan 8.360 nan 0.000 0.507 247 C N 1.653 120.784 119.300 -0.282 0.000 2.863 247 C HA 0.253 4.708 4.460 -0.009 0.000 0.284 247 C C 0.440 175.508 174.990 0.129 0.000 1.426 247 C CA -0.388 58.587 59.018 -0.072 0.000 1.782 247 C CB -0.687 27.060 27.740 0.011 0.000 2.554 247 C HN 0.270 nan 8.230 nan 0.000 0.566 248 Q N 1.951 121.810 119.800 0.098 0.000 2.279 248 Q HA 0.206 4.541 4.340 -0.009 0.000 0.256 248 Q C -0.111 175.930 176.000 0.068 0.000 0.937 248 Q CA 0.115 56.031 55.803 0.189 0.000 0.933 248 Q CB 0.548 29.360 28.738 0.122 0.000 1.189 248 Q HN 0.418 nan 8.270 nan 0.000 0.417 249 N N 0.950 119.679 118.700 0.049 0.000 2.776 249 N HA -0.182 4.552 4.740 -0.009 0.000 0.250 249 N C -0.680 174.839 175.510 0.015 0.000 1.112 249 N CA 0.631 53.678 53.050 -0.004 0.000 0.733 249 N CB -1.563 36.893 38.487 -0.052 0.000 1.097 249 N HN 0.540 nan 8.380 nan 0.000 0.558 250 L N 0.265 121.521 121.223 0.056 0.000 2.464 250 L HA 0.199 4.533 4.340 -0.009 0.000 0.264 250 L C 1.039 177.949 176.870 0.067 0.000 1.199 250 L CA 0.255 55.145 54.840 0.083 0.000 0.818 250 L CB 0.461 42.596 42.059 0.127 0.000 1.102 250 L HN 0.052 nan 8.230 nan 0.000 0.473 251 K N 2.713 123.166 120.400 0.088 0.000 2.483 251 K HA 0.455 4.770 4.320 -0.009 0.000 0.256 251 K C -1.345 175.333 176.600 0.130 0.000 0.961 251 K CA -0.526 55.808 56.287 0.079 0.000 0.873 251 K CB 0.882 33.416 32.500 0.056 0.000 1.107 251 K HN 0.461 nan 8.250 nan 0.000 0.432 252 L N 6.657 127.963 121.223 0.139 0.000 2.265 252 L HA 0.441 4.776 4.340 -0.009 0.000 0.288 252 L C -0.059 176.879 176.870 0.113 0.000 1.058 252 L CA -0.666 54.297 54.840 0.205 0.000 0.809 252 L CB 0.835 43.011 42.059 0.196 0.000 1.179 252 L HN 0.609 nan 8.230 nan 0.000 0.429 253 I N 4.549 125.210 120.570 0.151 0.000 2.697 253 I HA 0.265 4.429 4.170 -0.009 0.000 0.279 253 I C -2.257 173.924 176.117 0.106 0.000 1.171 253 I CA -1.703 59.651 61.300 0.089 0.000 1.135 253 I CB 0.908 38.959 38.000 0.085 0.000 1.445 253 I HN 0.336 nan 8.210 nan 0.000 0.541 254 P HA 0.210 nan 4.420 nan 0.000 0.272 254 P C 0.023 177.337 177.300 0.023 0.000 1.223 254 P CA 0.024 63.132 63.100 0.013 0.000 0.784 254 P CB 1.431 33.004 31.700 -0.213 0.000 0.923 255 E N 0.722 120.951 120.200 0.048 0.000 2.279 255 E HA 0.105 4.450 4.350 -0.009 0.000 0.199 255 E C 0.664 177.270 176.600 0.009 0.000 0.893 255 E CA 0.088 56.505 56.400 0.029 0.000 0.978 255 E CB 0.363 30.088 29.700 0.043 0.000 0.964 255 E HN 0.446 nan 8.360 nan 0.000 0.486 256 R N -0.088 120.422 120.500 0.015 0.000 2.747 256 R HA 0.695 5.029 4.340 -0.009 0.000 0.272 256 R C -0.890 175.408 176.300 -0.003 0.000 1.032 256 R CA -0.579 55.520 56.100 -0.002 0.000 0.896 256 R CB 1.228 31.529 30.300 0.001 0.000 1.253 256 R HN 0.112 nan 8.270 nan 0.000 0.461 257 G N -0.237 108.551 108.800 -0.019 0.000 2.606 257 G HA2 0.550 4.505 3.960 -0.009 0.000 0.300 257 G HA3 0.550 4.505 3.960 -0.009 0.000 0.300 257 G C -1.439 173.441 174.900 -0.034 0.000 1.360 257 G CA -0.154 44.925 45.100 -0.034 0.000 0.783 257 G HN 0.970 nan 8.290 nan 0.000 0.484 258 V N -2.678 117.208 119.914 -0.046 0.000 2.841 258 V HA 0.889 5.003 4.120 -0.009 0.000 0.310 258 V C -0.387 175.738 176.094 0.053 0.000 1.090 258 V CA -0.735 61.568 62.300 0.006 0.000 0.930 258 V CB 1.438 33.282 31.823 0.034 0.000 1.014 258 V HN 1.260 nan 8.190 nan 0.000 0.425 259 S N 2.564 118.306 115.700 0.071 0.000 2.596 259 S HA 0.639 5.103 4.470 -0.009 0.000 0.318 259 S C -0.780 173.885 174.600 0.108 0.000 1.097 259 S CA -0.428 57.826 58.200 0.090 0.000 1.080 259 S CB 0.952 64.167 63.200 0.024 0.000 0.991 259 S HN 0.934 nan 8.310 nan 0.000 0.471 260 E N 4.199 124.489 120.200 0.150 0.000 2.234 260 E HA 0.390 4.734 4.350 -0.009 0.000 0.266 260 E C -2.784 173.860 176.600 0.072 0.000 0.877 260 E CA -2.442 54.026 56.400 0.113 0.000 0.758 260 E CB 2.098 31.884 29.700 0.143 0.000 1.170 260 E HN 0.371 nan 8.360 nan 0.000 0.415 261 P HA 0.048 nan 4.420 nan 0.000 0.271 261 P C -0.711 176.618 177.300 0.048 0.000 1.220 261 P CA 0.115 63.242 63.100 0.044 0.000 0.768 261 P CB 0.868 32.590 31.700 0.037 0.000 0.848 262 T N 0.960 115.549 114.554 0.058 0.000 2.864 262 T HA 0.301 4.646 4.350 -0.009 0.000 0.276 262 T C 0.046 174.829 174.700 0.139 0.000 1.006 262 T CA -0.878 61.269 62.100 0.078 0.000 0.970 262 T CB 0.384 69.258 68.868 0.009 0.000 1.420 262 T HN 0.296 nan 8.240 nan 0.000 0.601 263 E N 1.287 121.627 120.200 0.233 0.000 2.383 263 E HA 0.105 4.449 4.350 -0.009 0.000 0.264 263 E C -0.416 176.371 176.600 0.311 0.000 1.050 263 E CA -0.249 56.305 56.400 0.256 0.000 0.896 263 E CB 0.101 29.986 29.700 0.309 0.000 0.982 263 E HN 0.506 nan 8.360 nan 0.000 0.424 264 D N 1.707 122.236 120.400 0.215 0.000 2.702 264 D HA -0.245 4.390 4.640 -0.009 0.000 0.233 264 D C 0.825 177.253 176.300 0.213 0.000 1.164 264 D CA 1.228 55.353 54.000 0.208 0.000 0.638 264 D CB -1.051 39.892 40.800 0.238 0.000 1.041 264 D HN 0.973 nan 8.370 nan 0.000 0.422 265 G N -1.348 107.532 108.800 0.133 0.000 2.205 265 G HA2 -0.385 3.570 3.960 -0.009 0.000 0.261 265 G HA3 -0.385 3.570 3.960 -0.009 0.000 0.261 265 G C 0.287 175.172 174.900 -0.026 0.000 0.980 265 G CA 0.502 45.617 45.100 0.025 0.000 0.632 265 G HN 0.447 nan 8.290 nan 0.000 0.533 266 Y N 1.145 121.419 120.300 -0.043 0.000 2.330 266 Y HA 0.541 5.088 4.550 -0.006 0.000 0.341 266 Y C 1.247 177.096 175.900 -0.085 0.000 1.278 266 Y CA 0.694 58.730 58.100 -0.107 0.000 1.453 266 Y CB 0.919 39.217 38.460 -0.271 0.000 1.342 266 Y HN 0.048 nan 8.280 nan 0.000 0.590 267 T N 2.227 116.829 114.554 0.079 0.000 2.824 267 T HA 0.331 4.675 4.350 -0.009 0.000 0.282 267 T C -0.916 173.833 174.700 0.082 0.000 0.993 267 T CA -0.994 61.139 62.100 0.055 0.000 0.967 267 T CB 0.934 69.816 68.868 0.023 0.000 0.960 267 T HN 0.406 nan 8.240 nan 0.000 0.441 268 Q N 2.437 122.286 119.800 0.082 0.000 2.278 268 Q HA 0.614 4.948 4.340 -0.009 0.000 0.257 268 Q C -0.771 175.446 176.000 0.362 0.000 0.928 268 Q CA -0.433 55.469 55.803 0.165 0.000 0.932 268 Q CB 1.765 30.451 28.738 -0.086 0.000 1.221 268 Q HN 0.568 nan 8.270 nan 0.000 0.434 269 I N 2.302 123.156 120.570 0.473 0.000 2.499 269 I HA 0.354 4.519 4.170 -0.009 0.000 0.288 269 I C -0.655 175.621 176.117 0.265 0.000 1.048 269 I CA -0.658 60.840 61.300 0.330 0.000 1.062 269 I CB 2.064 40.126 38.000 0.103 0.000 1.238 269 I HN 0.359 nan 8.210 nan 0.000 0.426 270 K N 6.018 126.303 120.400 -0.192 0.000 2.274 270 K HA 0.751 5.066 4.320 -0.009 0.000 0.262 270 K C -1.665 174.855 176.600 -0.133 0.000 0.961 270 K CA -0.479 55.532 56.287 -0.460 0.000 0.833 270 K CB 1.965 33.682 32.500 -1.305 0.000 1.102 270 K HN 0.399 nan 8.250 nan 0.000 0.436 271 V N 2.813 122.761 119.914 0.057 0.000 2.735 271 V HA 0.463 4.578 4.120 -0.009 0.000 0.310 271 V C -0.354 175.898 176.094 0.264 0.000 1.061 271 V CA -0.742 61.642 62.300 0.139 0.000 0.913 271 V CB 1.948 33.865 31.823 0.158 0.000 1.005 271 V HN 1.012 nan 8.190 nan 0.000 0.428 272 T N 0.527 115.201 114.554 0.200 0.000 2.907 272 T HA 0.977 5.321 4.350 -0.009 0.000 0.292 272 T C -0.128 174.732 174.700 0.266 0.000 1.043 272 T CA -0.071 62.156 62.100 0.213 0.000 1.003 272 T CB 2.206 71.118 68.868 0.075 0.000 1.084 272 T HN 1.387 nan 8.240 nan 0.000 0.483 273 G N 1.105 110.081 108.800 0.294 0.000 2.348 273 G HA2 0.519 4.473 3.960 -0.009 0.000 0.296 273 G HA3 0.519 4.473 3.960 -0.009 0.000 0.296 273 G C -1.956 173.064 174.900 0.200 0.000 1.258 273 G CA -0.943 44.316 45.100 0.264 0.000 0.868 273 G HN 0.717 nan 8.290 nan 0.000 0.488 274 K N -0.176 120.343 120.400 0.198 0.000 2.203 274 K HA 0.772 5.086 4.320 -0.009 0.000 0.251 274 K C -0.961 175.754 176.600 0.192 0.000 0.944 274 K CA -0.634 55.735 56.287 0.137 0.000 0.829 274 K CB 2.279 34.836 32.500 0.095 0.000 1.125 274 K HN 0.400 nan 8.250 nan 0.000 0.430 275 V N 2.117 122.110 119.914 0.132 0.000 2.709 275 V HA 0.342 4.457 4.120 -0.009 0.000 0.308 275 V C -0.653 175.511 176.094 0.117 0.000 1.062 275 V CA -0.970 61.425 62.300 0.158 0.000 0.901 275 V CB 2.055 33.966 31.823 0.146 0.000 1.003 275 V HN 0.613 nan 8.190 nan 0.000 0.425 276 Q N 1.433 121.308 119.800 0.125 0.000 2.316 276 Q HA 0.536 4.871 4.340 -0.009 0.000 0.264 276 Q C -0.386 175.698 176.000 0.139 0.000 0.987 276 Q CA -0.403 55.473 55.803 0.121 0.000 0.852 276 Q CB 2.403 31.200 28.738 0.100 0.000 1.287 276 Q HN 0.787 nan 8.270 nan 0.000 0.448 277 T N 1.291 115.958 114.554 0.189 0.000 2.907 277 T HA 0.298 4.643 4.350 -0.009 0.000 0.284 277 T C -1.836 172.966 174.700 0.171 0.000 1.004 277 T CA -2.312 59.920 62.100 0.220 0.000 1.063 277 T CB 0.737 69.808 68.868 0.338 0.000 0.992 277 T HN 0.285 nan 8.240 nan 0.000 0.483 278 P HA 0.036 nan 4.420 nan 0.000 0.222 278 P C 0.733 177.892 177.300 -0.235 0.000 1.147 278 P CA 0.857 63.879 63.100 -0.130 0.000 0.790 278 P CB -0.095 31.447 31.700 -0.264 0.000 0.780 279 W N -1.716 119.521 121.300 -0.105 0.000 2.538 279 W HA 0.036 4.691 4.660 -0.009 0.000 0.254 279 W C 0.977 177.095 176.519 -0.668 0.000 1.249 279 W CA 0.573 57.690 57.345 -0.380 0.000 1.253 279 W CB -0.561 28.659 29.460 -0.400 0.000 1.130 279 W HN -0.076 nan 8.180 nan 0.000 0.618 280 F N -2.250 117.795 119.950 0.158 0.000 3.021 280 F HA 0.322 4.844 4.527 -0.009 0.000 0.376 280 F C 1.855 177.683 175.800 0.048 0.000 1.075 280 F CA 0.057 58.116 58.000 0.099 0.000 1.073 280 F CB -0.393 38.670 39.000 0.104 0.000 1.243 280 F HN -0.110 nan 8.300 nan 0.000 0.540 281 G N 1.428 110.338 108.800 0.183 0.000 2.661 281 G HA2 -0.376 3.578 3.960 -0.009 0.000 0.327 281 G HA3 -0.376 3.578 3.960 -0.009 0.000 0.327 281 G C 1.545 176.515 174.900 0.118 0.000 1.320 281 G CA 0.467 45.630 45.100 0.105 0.000 0.997 281 G HN 0.673 nan 8.290 nan 0.000 0.543 282 G N -0.054 108.794 108.800 0.079 0.000 2.535 282 G HA2 -0.110 3.845 3.960 -0.009 0.000 0.218 282 G HA3 -0.110 3.845 3.960 -0.009 0.000 0.218 282 G C 1.447 176.388 174.900 0.069 0.000 1.122 282 G CA 1.425 46.564 45.100 0.065 0.000 0.769 282 G HN 0.611 nan 8.290 nan 0.000 0.549 283 N N -0.299 118.461 118.700 0.100 0.000 2.453 283 N HA -0.017 4.718 4.740 -0.009 0.000 0.183 283 N C 0.066 175.591 175.510 0.025 0.000 1.041 283 N CA 0.498 53.596 53.050 0.079 0.000 0.900 283 N CB 0.453 39.022 38.487 0.136 0.000 0.961 283 N HN 0.163 nan 8.380 nan 0.000 0.443 284 V N -0.397 119.536 119.914 0.033 0.000 2.569 284 V HA 0.560 4.675 4.120 -0.009 0.000 0.301 284 V C -0.012 176.092 176.094 0.016 0.000 1.044 284 V CA -1.090 61.190 62.300 -0.034 0.000 0.874 284 V CB 1.721 33.444 31.823 -0.167 0.000 1.002 284 V HN 0.060 nan 8.190 nan 0.000 0.424 285 G N 4.823 113.626 108.800 0.005 0.000 2.716 285 G HA2 0.579 4.534 3.960 -0.009 0.000 0.333 285 G HA3 0.579 4.534 3.960 -0.009 0.000 0.333 285 G C -0.352 174.555 174.900 0.011 0.000 1.168 285 G CA -0.574 44.541 45.100 0.025 0.000 1.064 285 G HN 0.583 nan 8.290 nan 0.000 0.479 286 M N 2.077 121.685 119.600 0.014 0.000 2.238 286 M HA 0.132 4.607 4.480 -0.009 0.000 0.347 286 M C 0.062 176.355 176.300 -0.012 0.000 1.173 286 M CA -0.177 55.119 55.300 -0.006 0.000 1.147 286 M CB 0.640 33.235 32.600 -0.008 0.000 1.547 286 M HN 0.290 nan 8.290 nan 0.000 0.455 287 N N 3.906 122.591 118.700 -0.026 0.000 2.408 287 N HA 0.383 5.118 4.740 -0.009 0.000 0.257 287 N C -0.991 174.463 175.510 -0.094 0.000 1.064 287 N CA 0.088 53.119 53.050 -0.033 0.000 0.952 287 N CB 1.045 39.520 38.487 -0.020 0.000 1.093 287 N HN 0.405 nan 8.380 nan 0.000 0.490 288 I N 0.912 121.398 120.570 -0.140 0.000 2.730 288 I HA 0.520 4.685 4.170 -0.009 0.000 0.298 288 I C -0.143 175.778 176.117 -0.327 0.000 1.089 288 I CA -1.164 59.935 61.300 -0.335 0.000 1.041 288 I CB 1.643 39.270 38.000 -0.621 0.000 1.235 288 I HN 0.345 nan 8.210 nan 0.000 0.423 289 A N 5.316 127.906 122.820 -0.384 0.000 2.365 289 A HA 0.741 5.056 4.320 -0.009 0.000 0.318 289 A C -1.522 175.848 177.584 -0.357 0.000 1.091 289 A CA -0.618 51.292 52.037 -0.212 0.000 0.763 289 A CB 1.243 20.168 19.000 -0.126 0.000 1.248 289 A HN 0.660 nan 8.150 nan 0.000 0.442 290 W N 1.761 122.982 121.300 -0.132 0.000 2.391 290 W HA 0.438 5.092 4.660 -0.009 0.000 0.311 290 W C -0.067 176.289 176.519 -0.270 0.000 1.087 290 W CA -0.521 56.666 57.345 -0.264 0.000 1.209 290 W CB 1.395 30.713 29.460 -0.237 0.000 1.273 290 W HN 0.625 nan 8.180 nan 0.000 0.482 291 R N 3.233 123.633 120.500 -0.167 0.000 2.272 291 R HA 0.331 4.666 4.340 -0.009 0.000 0.323 291 R C -0.932 175.301 176.300 -0.112 0.000 1.002 291 R CA -0.624 55.470 56.100 -0.010 0.000 0.900 291 R CB 0.761 31.131 30.300 0.116 0.000 1.151 291 R HN 0.238 nan 8.270 nan 0.000 0.507 292 F N 2.640 122.655 119.950 0.109 0.000 2.397 292 F HA 0.369 4.890 4.527 -0.009 0.000 0.331 292 F C 0.289 176.188 175.800 0.165 0.000 1.090 292 F CA -0.748 57.286 58.000 0.057 0.000 1.065 292 F CB 1.222 40.209 39.000 -0.023 0.000 1.184 292 F HN 0.117 nan 8.300 nan 0.000 0.499 293 L N 5.657 127.093 121.223 0.354 0.000 2.406 293 L HA 0.517 4.851 4.340 -0.009 0.000 0.270 293 L C -1.588 175.483 176.870 0.335 0.000 0.982 293 L CA -0.368 54.646 54.840 0.289 0.000 0.843 293 L CB 1.176 43.392 42.059 0.262 0.000 1.225 293 L HN 0.563 nan 8.230 nan 0.000 0.412 294 L N 4.550 125.920 121.223 0.246 0.000 2.325 294 L HA 0.447 4.782 4.340 -0.009 0.000 0.278 294 L C 0.191 177.113 176.870 0.087 0.000 1.023 294 L CA -0.891 54.046 54.840 0.162 0.000 0.811 294 L CB 1.818 43.898 42.059 0.035 0.000 1.249 294 L HN 0.654 nan 8.230 nan 0.000 0.431 295 N N 3.339 121.988 118.700 -0.085 0.000 2.347 295 N HA 0.216 4.950 4.740 -0.009 0.000 0.253 295 N C -2.041 173.164 175.510 -0.508 0.000 1.274 295 N CA -1.895 50.743 53.050 -0.688 0.000 0.941 295 N CB -0.252 37.928 38.487 -0.511 0.000 1.200 295 N HN 0.274 nan 8.380 nan 0.000 0.514 296 P HA -0.119 nan 4.420 nan 0.000 0.224 296 P C -0.144 177.046 177.300 -0.182 0.000 1.142 296 P CA 1.289 64.211 63.100 -0.297 0.000 0.778 296 P CB 0.165 31.711 31.700 -0.258 0.000 0.764 297 E N -0.658 119.439 120.200 -0.173 0.000 2.444 297 E HA 0.082 4.427 4.350 -0.009 0.000 0.191 297 E C 0.340 176.892 176.600 -0.080 0.000 1.041 297 E CA -0.229 56.111 56.400 -0.101 0.000 0.883 297 E CB -0.834 28.820 29.700 -0.076 0.000 1.024 297 E HN 0.081 nan 8.360 nan 0.000 0.470 298 N N 0.743 119.385 118.700 -0.097 0.000 2.725 298 N HA -0.205 4.530 4.740 -0.009 0.000 0.249 298 N C -0.522 174.952 175.510 -0.059 0.000 1.103 298 N CA 0.778 53.781 53.050 -0.078 0.000 0.707 298 N CB -0.566 37.875 38.487 -0.076 0.000 1.043 298 N HN 0.074 nan 8.380 nan 0.000 0.553 299 K N -0.008 120.369 120.400 -0.038 0.000 2.138 299 K HA 0.446 4.760 4.320 -0.009 0.000 0.263 299 K C -0.068 176.552 176.600 0.032 0.000 0.965 299 K CA -0.523 55.765 56.287 0.001 0.000 0.868 299 K CB 1.442 33.966 32.500 0.039 0.000 1.083 299 K HN -0.088 nan 8.250 nan 0.000 0.443 300 V N 6.187 126.078 119.914 -0.038 0.000 2.409 300 V HA -0.032 4.083 4.120 -0.009 0.000 0.270 300 V C 0.875 177.089 176.094 0.201 0.000 1.019 300 V CA 0.290 62.559 62.300 -0.053 0.000 1.066 300 V CB -0.421 31.031 31.823 -0.618 0.000 1.021 300 V HN 0.694 nan 8.190 nan 0.000 0.476 301 F N 6.463 126.512 119.950 0.166 0.000 2.270 301 F HA 0.297 4.817 4.527 -0.011 0.000 0.295 301 F C 0.389 176.414 175.800 0.375 0.000 1.087 301 F CA 0.166 58.327 58.000 0.269 0.000 1.365 301 F CB 0.249 39.434 39.000 0.308 0.000 1.056 301 F HN 0.377 nan 8.300 nan 0.000 0.506 302 F N 0.019 120.017 119.950 0.080 0.000 2.635 302 F HA 0.516 5.039 4.527 -0.007 0.000 0.314 302 F C -1.940 173.869 175.800 0.014 0.000 1.119 302 F CA -1.501 56.471 58.000 -0.047 0.000 1.000 302 F CB 1.235 40.111 39.000 -0.207 0.000 1.278 302 F HN -0.303 nan 8.300 nan 0.000 0.446 303 V N 5.497 124.940 119.914 -0.783 0.000 2.623 303 V HA 0.909 5.024 4.120 -0.009 0.000 0.304 303 V C -1.300 174.154 176.094 -1.067 0.000 1.054 303 V CA -0.094 61.704 62.300 -0.836 0.000 0.882 303 V CB 1.458 32.872 31.823 -0.682 0.000 1.002 303 V HN 1.244 nan 8.190 nan 0.000 0.424 304 A N 7.035 129.329 122.820 -0.877 0.000 2.305 304 A HA 0.893 5.208 4.320 -0.009 0.000 0.322 304 A C -0.932 176.411 177.584 -0.403 0.000 1.187 304 A CA -0.499 51.206 52.037 -0.554 0.000 0.825 304 A CB 0.906 19.758 19.000 -0.247 0.000 1.164 304 A HN 0.795 nan 8.150 nan 0.000 0.498 305 I N 2.565 122.917 120.570 -0.362 0.000 2.362 305 I HA 0.339 4.503 4.170 -0.009 0.000 0.289 305 I C -0.822 175.053 176.117 -0.404 0.000 0.994 305 I CA 0.006 61.041 61.300 -0.443 0.000 1.158 305 I CB 1.746 39.516 38.000 -0.384 0.000 1.315 305 I HN 0.446 nan 8.210 nan 0.000 0.451 306 D N 6.302 126.448 120.400 -0.423 0.000 2.362 306 D HA 0.345 4.980 4.640 -0.009 0.000 0.247 306 D C -0.524 175.554 176.300 -0.370 0.000 1.050 306 D CA -0.429 53.336 54.000 -0.392 0.000 0.839 306 D CB 2.776 43.417 40.800 -0.264 0.000 1.283 306 D HN 0.328 nan 8.370 nan 0.000 0.477 307 L N 2.732 123.724 121.223 -0.385 0.000 2.313 307 L HA 0.285 4.620 4.340 -0.009 0.000 0.282 307 L C -0.457 176.356 176.870 -0.094 0.000 1.092 307 L CA -0.338 54.383 54.840 -0.198 0.000 0.831 307 L CB 0.347 42.359 42.059 -0.079 0.000 1.159 307 L HN 0.209 nan 8.230 nan 0.000 0.442 308 L N 4.346 125.529 121.223 -0.068 0.000 2.375 308 L HA 0.317 4.651 4.340 -0.009 0.000 0.271 308 L C 1.435 178.313 176.870 0.013 0.000 1.107 308 L CA -0.305 54.520 54.840 -0.026 0.000 0.806 308 L CB 1.376 43.413 42.059 -0.038 0.000 1.146 308 L HN 0.760 nan 8.230 nan 0.000 0.447 309 A N 1.869 124.706 122.820 0.028 0.000 1.908 309 A HA -0.084 4.231 4.320 -0.009 0.000 0.218 309 A C 0.975 178.569 177.584 0.016 0.000 1.181 309 A CA 1.871 53.926 52.037 0.031 0.000 0.627 309 A CB -0.323 18.695 19.000 0.031 0.000 0.818 309 A HN 0.798 nan 8.150 nan 0.000 0.445 310 S N -4.296 111.409 115.700 0.009 0.000 2.588 310 S HA 0.539 5.003 4.470 -0.009 0.000 0.269 310 S C -2.813 171.789 174.600 0.002 0.000 1.157 310 S CA -0.750 57.453 58.200 0.005 0.000 0.824 310 S CB 1.122 64.326 63.200 0.006 0.000 1.126 310 S HN -0.093 nan 8.310 nan 0.000 0.464 311 P HA -0.015 nan 4.420 nan 0.000 0.223 311 P C 1.186 178.490 177.300 0.006 0.000 1.144 311 P CA 0.852 63.955 63.100 0.004 0.000 0.783 311 P CB 0.087 31.789 31.700 0.004 0.000 0.771 312 K N 0.516 120.920 120.400 0.006 0.000 2.209 312 K HA -0.167 4.148 4.320 -0.009 0.000 0.204 312 K C 1.401 178.006 176.600 0.008 0.000 1.048 312 K CA 1.114 57.406 56.287 0.008 0.000 0.940 312 K CB -0.109 32.397 32.500 0.009 0.000 0.729 312 K HN 0.015 nan 8.250 nan 0.000 0.451 313 E N 0.807 121.010 120.200 0.006 0.000 2.478 313 E HA -0.083 4.262 4.350 -0.009 0.000 0.198 313 E C 1.757 178.358 176.600 0.001 0.000 1.046 313 E CA 0.317 56.719 56.400 0.004 0.000 0.870 313 E CB 0.088 29.788 29.700 0.000 0.000 0.818 313 E HN 0.415 nan 8.360 nan 0.000 0.527 314 L N -0.261 120.966 121.223 0.006 0.000 2.156 314 L HA -0.078 4.257 4.340 -0.009 0.000 0.208 314 L C 1.840 178.717 176.870 0.012 0.000 1.095 314 L CA 0.723 55.571 54.840 0.013 0.000 0.770 314 L CB -0.106 41.965 42.059 0.020 0.000 0.914 314 L HN 0.106 nan 8.230 nan 0.000 0.439 315 L N -0.801 120.428 121.223 0.010 0.000 2.611 315 L HA 0.072 4.407 4.340 -0.009 0.000 0.229 315 L C 0.522 177.397 176.870 0.008 0.000 1.137 315 L CA -0.149 54.696 54.840 0.010 0.000 0.901 315 L CB -0.469 41.596 42.059 0.011 0.000 1.098 315 L HN 0.123 nan 8.230 nan 0.000 0.456 316 N N 1.471 120.174 118.700 0.005 0.000 2.868 316 N HA 0.322 5.057 4.740 -0.009 0.000 0.252 316 N C -0.637 174.872 175.510 -0.001 0.000 1.130 316 N CA 0.043 53.099 53.050 0.009 0.000 1.026 316 N CB 0.135 38.631 38.487 0.015 0.000 1.335 316 N HN 0.157 nan 8.380 nan 0.000 0.516 317 L N 0.000 121.225 121.223 0.004 0.000 2.949 317 L HA 0.000 4.335 4.340 -0.009 0.000 0.249 317 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 317 L CB 0.000 42.053 42.059 -0.011 0.000 0.961 317 L HN 0.000 nan 8.230 nan 0.000 0.502