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 3mck_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVTLKESGPG ILQPSQTLSL TcSFSGFSLS TSGMGVSWIR QPSGKGLEWL DATA SEQUENCE AHIYWDDDKR YNPSLKSRLT ISKDTSRNQV FLKITSVDTT DTATYYcTRS DATA SEQUENCE SGSIVIATGF AYWGQGTLVT VSAAKTTAPS VYPLAPVCGD TTGSSVTLGc DATA SEQUENCE LVKGYFPEPV TLTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVTSSTWPS DATA SEQUENCE QSITcNVAHP ASSTKVDKKI EPRGPT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.965 176.000 -0.059 0.000 1.003 1 Q CA 0.000 55.774 55.803 -0.048 0.000 1.022 1 Q CB 0.000 28.711 28.738 -0.045 0.000 1.108 2 V N 3.969 123.782 119.914 -0.169 0.000 2.405 2 V HA 0.329 4.449 4.120 -0.000 0.000 0.264 2 V C 0.359 176.407 176.094 -0.077 0.000 1.048 2 V CA 0.777 62.995 62.300 -0.137 0.000 0.966 2 V CB 0.690 32.226 31.823 -0.479 0.000 1.015 2 V HN 0.469 nan 8.190 nan 0.000 0.477 3 T N 4.761 119.359 114.554 0.075 0.000 2.908 3 T HA 0.774 5.124 4.350 -0.000 0.000 0.290 3 T C -1.046 173.768 174.700 0.190 0.000 1.034 3 T CA -0.881 61.282 62.100 0.105 0.000 1.010 3 T CB 1.826 70.735 68.868 0.068 0.000 1.068 3 T HN 0.202 nan 8.240 nan 0.000 0.481 4 L N 1.790 123.122 121.223 0.182 0.000 2.408 4 L HA 0.655 4.995 4.340 -0.000 0.000 0.268 4 L C -0.299 176.654 176.870 0.138 0.000 0.986 4 L CA -0.728 54.222 54.840 0.183 0.000 0.820 4 L CB 1.999 44.154 42.059 0.159 0.000 1.303 4 L HN 0.915 nan 8.230 nan 0.000 0.411 5 K N 2.829 123.296 120.400 0.112 0.000 2.541 5 K HA 0.390 4.710 4.320 -0.000 0.000 0.250 5 K C -0.737 175.927 176.600 0.106 0.000 0.950 5 K CA -0.490 55.857 56.287 0.100 0.000 0.805 5 K CB 2.026 34.571 32.500 0.075 0.000 1.166 5 K HN 0.627 nan 8.250 nan 0.000 0.430 6 E N 2.011 122.291 120.200 0.133 0.000 2.227 6 E HA 0.487 4.837 4.350 -0.000 0.000 0.268 6 E C -0.840 175.864 176.600 0.172 0.000 0.990 6 E CA -0.741 55.783 56.400 0.207 0.000 0.856 6 E CB 1.819 31.717 29.700 0.330 0.000 1.159 6 E HN 0.584 nan 8.360 nan 0.000 0.401 7 S N -0.698 115.116 115.700 0.191 0.000 2.588 7 S HA 0.849 5.319 4.470 -0.000 0.000 0.269 7 S C -0.203 174.452 174.600 0.091 0.000 1.157 7 S CA -0.128 58.142 58.200 0.118 0.000 0.824 7 S CB 1.635 64.893 63.200 0.097 0.000 1.126 7 S HN 1.328 nan 8.310 nan 0.000 0.464 8 G N 0.632 109.459 108.800 0.044 0.000 2.368 8 G HA2 0.423 4.383 3.960 -0.000 0.000 0.302 8 G HA3 0.423 4.383 3.960 -0.000 0.000 0.302 8 G C -3.399 171.495 174.900 -0.011 0.000 1.329 8 G CA -0.389 44.711 45.100 0.001 0.000 0.935 8 G HN 0.848 nan 8.290 nan 0.000 0.590 9 P HA 0.361 nan 4.420 nan 0.000 0.271 9 P C 0.942 178.233 177.300 -0.015 0.000 1.216 9 P CA 0.562 63.650 63.100 -0.019 0.000 0.776 9 P CB 1.241 32.927 31.700 -0.024 0.000 0.881 10 G N 1.528 110.328 108.800 0.000 0.000 2.683 10 G HA2 0.204 4.164 3.960 -0.000 0.000 0.213 10 G HA3 0.204 4.164 3.960 -0.000 0.000 0.213 10 G C 0.460 175.378 174.900 0.031 0.000 1.142 10 G CA 0.012 45.119 45.100 0.012 0.000 0.793 10 G HN 0.483 nan 8.290 nan 0.000 0.534 11 I N 0.260 120.852 120.570 0.038 0.000 2.619 11 I HA 0.487 4.657 4.170 -0.000 0.000 0.292 11 I C -1.025 175.131 176.117 0.065 0.000 1.100 11 I CA -0.623 60.726 61.300 0.083 0.000 1.043 11 I CB 2.556 40.628 38.000 0.120 0.000 1.239 11 I HN -0.167 nan 8.210 nan 0.000 0.420 12 L N 4.205 125.473 121.223 0.075 0.000 2.415 12 L HA 0.460 4.800 4.340 -0.000 0.000 0.256 12 L C -0.956 175.943 176.870 0.050 0.000 1.010 12 L CA -1.015 53.850 54.840 0.042 0.000 0.826 12 L CB 2.515 44.578 42.059 0.006 0.000 1.405 12 L HN 0.456 nan 8.230 nan 0.000 0.410 13 Q N 1.418 121.232 119.800 0.024 0.000 2.259 13 Q HA 0.351 4.691 4.340 -0.000 0.000 0.249 13 Q C -2.360 173.639 176.000 -0.002 0.000 0.914 13 Q CA -1.992 53.816 55.803 0.008 0.000 0.904 13 Q CB 0.690 29.427 28.738 -0.002 0.000 1.213 13 Q HN 0.191 nan 8.270 nan 0.000 0.428 14 P HA -0.135 nan 4.420 nan 0.000 0.264 14 P C 0.403 177.694 177.300 -0.016 0.000 1.179 14 P CA 1.153 64.246 63.100 -0.011 0.000 0.763 14 P CB 0.534 32.223 31.700 -0.017 0.000 0.806 15 S N -0.351 115.338 115.700 -0.017 0.000 1.895 15 S HA -0.202 4.267 4.470 -0.000 0.000 0.245 15 S C 0.404 174.988 174.600 -0.026 0.000 1.057 15 S CA 0.499 58.687 58.200 -0.021 0.000 1.369 15 S CB -2.090 61.098 63.200 -0.020 0.000 1.690 15 S HN 0.547 nan 8.310 nan 0.000 0.555 16 Q N 1.338 121.123 119.800 -0.025 0.000 2.526 16 Q HA 0.530 4.870 4.340 -0.000 0.000 0.207 16 Q C -0.325 175.648 176.000 -0.044 0.000 1.078 16 Q CA 0.514 56.298 55.803 -0.032 0.000 1.041 16 Q CB 0.314 29.037 28.738 -0.026 0.000 1.228 16 Q HN 0.448 nan 8.270 nan 0.000 0.603 17 T N 1.738 116.259 114.554 -0.054 0.000 2.770 17 T HA 0.440 4.790 4.350 -0.000 0.000 0.283 17 T C -0.572 174.072 174.700 -0.093 0.000 0.988 17 T CA -0.624 61.432 62.100 -0.074 0.000 0.957 17 T CB 0.214 69.039 68.868 -0.072 0.000 0.930 17 T HN 0.382 nan 8.240 nan 0.000 0.443 18 L N 2.339 123.487 121.223 -0.125 0.000 2.276 18 L HA 0.829 5.169 4.340 -0.000 0.000 0.286 18 L C 0.095 176.846 176.870 -0.198 0.000 1.061 18 L CA -0.481 54.257 54.840 -0.169 0.000 0.807 18 L CB 1.131 43.051 42.059 -0.232 0.000 1.177 18 L HN 0.546 nan 8.230 nan 0.000 0.429 19 S N 5.094 120.693 115.700 -0.168 0.000 2.530 19 S HA 0.736 5.206 4.470 -0.000 0.000 0.322 19 S C -0.635 173.884 174.600 -0.135 0.000 1.085 19 S CA -0.756 57.351 58.200 -0.156 0.000 1.096 19 S CB 0.913 64.040 63.200 -0.122 0.000 0.988 19 S HN 0.701 nan 8.310 nan 0.000 0.466 20 L N 2.688 123.798 121.223 -0.188 0.000 2.330 20 L HA 0.687 5.027 4.340 -0.000 0.000 0.271 20 L C -0.101 176.839 176.870 0.117 0.000 1.013 20 L CA -0.628 54.122 54.840 -0.150 0.000 0.816 20 L CB 2.394 44.151 42.059 -0.503 0.000 1.287 20 L HN 0.640 nan 8.230 nan 0.000 0.435 21 T N 0.178 114.901 114.554 0.282 0.000 2.824 21 T HA 0.238 4.588 4.350 -0.000 0.000 0.282 21 T C -1.031 173.931 174.700 0.437 0.000 0.993 21 T CA -0.368 61.969 62.100 0.395 0.000 0.967 21 T CB 1.559 70.624 68.868 0.328 0.000 0.960 21 T HN 0.599 nan 8.240 nan 0.000 0.441 22 c N 3.762 122.582 118.600 0.367 0.000 2.251 22 c HA 0.684 5.254 4.570 -0.000 0.000 0.323 22 c C 0.228 174.360 174.090 0.071 0.000 1.241 22 c CA -0.304 56.099 56.329 0.124 0.000 1.601 22 c CB -1.277 41.129 42.510 -0.173 0.000 2.251 22 c HN 0.875 nan 8.230 nan 0.000 0.488 23 S N 5.790 121.523 115.700 0.054 0.000 2.437 23 S HA 0.790 5.260 4.470 -0.000 0.000 0.305 23 S C -0.590 174.017 174.600 0.011 0.000 1.109 23 S CA -0.387 57.780 58.200 -0.055 0.000 1.099 23 S CB 0.654 63.813 63.200 -0.068 0.000 1.004 23 S HN 0.730 nan 8.310 nan 0.000 0.475 24 F N -0.073 119.787 119.950 -0.151 0.000 2.654 24 F HA 0.948 5.475 4.527 0.000 0.000 0.334 24 F C -0.193 175.456 175.800 -0.251 0.000 1.078 24 F CA -0.966 56.924 58.000 -0.183 0.000 0.986 24 F CB 1.156 40.009 39.000 -0.245 0.000 1.362 24 F HN 0.379 nan 8.300 nan 0.000 0.498 25 S N -1.283 114.410 115.700 -0.011 0.000 2.552 25 S HA 0.606 5.076 4.470 -0.000 0.000 0.272 25 S C 0.007 174.616 174.600 0.014 0.000 1.150 25 S CA -0.341 57.804 58.200 -0.091 0.000 0.849 25 S CB 1.277 64.430 63.200 -0.078 0.000 1.113 25 S HN 1.888 nan 8.310 nan 0.000 0.458 26 G N 0.605 109.411 108.800 0.010 0.000 2.179 26 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.220 26 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.220 26 G C -0.266 174.780 174.900 0.243 0.000 0.990 26 G CA 0.482 45.641 45.100 0.097 0.000 0.646 26 G HN 1.537 nan 8.290 nan 0.000 0.517 27 F N -0.410 119.592 119.950 0.087 0.000 2.773 27 F HA 0.811 5.338 4.527 0.000 0.000 0.314 27 F C -0.398 175.519 175.800 0.195 0.000 1.160 27 F CA -1.030 57.020 58.000 0.083 0.000 0.920 27 F CB 0.905 39.916 39.000 0.017 0.000 1.323 27 F HN 0.701 nan 8.300 nan 0.000 0.457 28 S N 1.819 117.647 115.700 0.213 0.000 2.532 28 S HA 0.504 4.974 4.470 -0.000 0.000 0.301 28 S C 0.093 174.873 174.600 0.300 0.000 1.083 28 S CA -0.807 57.500 58.200 0.178 0.000 1.025 28 S CB 1.831 65.099 63.200 0.113 0.000 1.056 28 S HN 1.033 nan 8.310 nan 0.000 0.494 29 L N 2.087 123.498 121.223 0.314 0.000 2.156 29 L HA 0.018 4.358 4.340 -0.000 0.000 0.208 29 L C 1.372 178.421 176.870 0.298 0.000 1.095 29 L CA 1.187 56.207 54.840 0.301 0.000 0.770 29 L CB -0.350 41.888 42.059 0.299 0.000 0.914 29 L HN 0.962 nan 8.230 nan 0.000 0.439 30 S N -0.480 115.370 115.700 0.250 0.000 3.919 30 S HA 0.196 4.666 4.470 -0.000 0.000 0.245 30 S C 0.113 174.822 174.600 0.183 0.000 1.344 30 S CA -0.301 58.053 58.200 0.257 0.000 0.896 30 S CB 0.153 63.469 63.200 0.193 0.000 1.557 30 S HN 0.326 nan 8.310 nan 0.000 0.468 31 T N 1.019 115.654 114.554 0.134 0.000 4.054 31 T HA 0.339 4.688 4.350 -0.000 0.000 0.353 31 T C -0.047 174.464 174.700 -0.314 0.000 0.979 31 T CA 0.070 62.142 62.100 -0.046 0.000 1.047 31 T CB 0.599 69.478 68.868 0.019 0.000 1.121 31 T HN 0.797 nan 8.240 nan 0.000 0.469 32 S N 3.216 118.564 115.700 -0.588 0.000 3.486 32 S HA -0.113 4.357 4.470 -0.000 0.000 0.371 32 S C 1.284 175.438 174.600 -0.742 0.000 1.001 32 S CA 2.241 60.062 58.200 -0.632 0.000 1.164 32 S CB -1.552 61.472 63.200 -0.293 0.000 0.911 32 S HN 2.674 nan 8.310 nan 0.000 0.472 33 G N -0.379 107.645 108.800 -1.293 0.000 2.141 33 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.195 33 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.195 33 G C -0.182 174.664 174.900 -0.090 0.000 1.012 33 G CA 0.168 44.840 45.100 -0.712 0.000 0.696 33 G HN 0.506 nan 8.290 nan 0.000 0.508 34 M N 1.020 120.628 119.600 0.012 0.000 2.162 34 M HA 0.572 5.052 4.480 -0.000 0.000 0.356 34 M C 0.823 177.257 176.300 0.223 0.000 1.303 34 M CA -0.674 54.678 55.300 0.086 0.000 1.116 34 M CB 0.570 33.245 32.600 0.125 0.000 1.632 34 M HN 0.573 nan 8.290 nan 0.000 0.469 35 G N 2.390 111.227 108.800 0.061 0.000 2.620 35 G HA2 0.702 4.662 3.960 -0.000 0.000 0.301 35 G HA3 0.702 4.662 3.960 -0.000 0.000 0.301 35 G C -1.663 173.112 174.900 -0.210 0.000 1.347 35 G CA -0.502 44.544 45.100 -0.089 0.000 0.971 35 G HN 0.504 nan 8.290 nan 0.000 0.488 36 V N 0.959 120.608 119.914 -0.442 0.000 2.487 36 V HA 0.583 4.703 4.120 -0.000 0.000 0.298 36 V C 0.177 176.026 176.094 -0.408 0.000 1.028 36 V CA -0.659 61.425 62.300 -0.361 0.000 0.860 36 V CB 1.551 33.155 31.823 -0.365 0.000 0.991 36 V HN 0.737 nan 8.190 nan 0.000 0.427 37 S N 2.809 118.396 115.700 -0.188 0.000 2.654 37 S HA 0.623 5.093 4.470 -0.000 0.000 0.283 37 S C -1.149 173.224 174.600 -0.379 0.000 1.180 37 S CA -0.447 57.691 58.200 -0.102 0.000 1.021 37 S CB 1.061 64.280 63.200 0.032 0.000 1.018 37 S HN 0.615 nan 8.310 nan 0.000 0.532 38 W N 1.828 122.999 121.300 -0.214 0.000 2.478 38 W HA 0.677 5.337 4.660 -0.000 0.000 0.318 38 W C -0.580 175.827 176.519 -0.188 0.000 1.062 38 W CA -0.387 56.870 57.345 -0.147 0.000 1.210 38 W CB 0.674 30.098 29.460 -0.061 0.000 1.325 38 W HN 0.315 nan 8.180 nan 0.000 0.496 39 I N 4.178 124.858 120.570 0.183 0.000 2.569 39 I HA 0.462 4.632 4.170 -0.000 0.000 0.290 39 I C -0.200 176.087 176.117 0.284 0.000 1.088 39 I CA -1.355 60.053 61.300 0.180 0.000 1.047 39 I CB 1.890 39.981 38.000 0.151 0.000 1.237 39 I HN 0.428 nan 8.210 nan 0.000 0.421 40 R N 4.674 125.237 120.500 0.105 0.000 2.787 40 R HA 0.711 5.051 4.340 -0.000 0.000 0.271 40 R C -1.073 175.236 176.300 0.016 0.000 0.993 40 R CA -0.882 55.153 56.100 -0.107 0.000 0.993 40 R CB 2.195 32.072 30.300 -0.705 0.000 1.155 40 R HN 0.629 nan 8.270 nan 0.000 0.486 41 Q N 1.846 121.646 119.800 0.001 0.000 2.350 41 Q HA 0.370 4.710 4.340 -0.000 0.000 0.255 41 Q C -2.586 173.422 176.000 0.013 0.000 0.951 41 Q CA -2.230 53.611 55.803 0.064 0.000 0.751 41 Q CB 2.488 31.341 28.738 0.193 0.000 1.296 41 Q HN 0.483 nan 8.270 nan 0.000 0.453 42 P HA -0.034 nan 4.420 nan 0.000 0.269 42 P C -0.558 176.769 177.300 0.045 0.000 1.209 42 P CA -0.005 63.109 63.100 0.024 0.000 0.776 42 P CB 0.939 32.656 31.700 0.028 0.000 0.876 43 S N 2.507 118.240 115.700 0.056 0.000 2.626 43 S HA 0.209 4.679 4.470 -0.000 0.000 0.303 43 S C 1.406 176.040 174.600 0.056 0.000 1.256 43 S CA 0.938 59.175 58.200 0.061 0.000 1.069 43 S CB -1.492 61.752 63.200 0.073 0.000 0.807 43 S HN 0.913 nan 8.310 nan 0.000 0.500 44 G N 3.839 112.669 108.800 0.050 0.000 2.225 44 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.267 44 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.267 44 G C -0.031 174.891 174.900 0.037 0.000 1.024 44 G CA 0.911 46.036 45.100 0.042 0.000 0.784 44 G HN 0.772 nan 8.290 nan 0.000 0.507 45 K N -1.182 119.240 120.400 0.037 0.000 2.372 45 K HA 0.666 4.986 4.320 -0.000 0.000 0.251 45 K C 0.902 177.522 176.600 0.033 0.000 1.055 45 K CA -0.529 55.778 56.287 0.034 0.000 0.879 45 K CB 1.266 33.788 32.500 0.037 0.000 1.384 45 K HN 0.284 nan 8.250 nan 0.000 0.465 46 G N 0.441 109.262 108.800 0.035 0.000 2.616 46 G HA2 0.274 4.234 3.960 -0.000 0.000 0.268 46 G HA3 0.274 4.234 3.960 -0.000 0.000 0.268 46 G C -0.487 174.445 174.900 0.054 0.000 1.213 46 G CA -0.556 44.566 45.100 0.038 0.000 0.926 46 G HN 0.149 nan 8.290 nan 0.000 0.523 47 L N -0.038 121.225 121.223 0.066 0.000 2.418 47 L HA 0.418 4.758 4.340 -0.000 0.000 0.265 47 L C 0.392 177.338 176.870 0.126 0.000 1.143 47 L CA 0.131 55.035 54.840 0.107 0.000 0.809 47 L CB 1.279 43.420 42.059 0.137 0.000 1.124 47 L HN 0.666 nan 8.230 nan 0.000 0.456 48 E N 1.851 122.135 120.200 0.139 0.000 2.255 48 E HA 0.116 4.466 4.350 -0.000 0.000 0.256 48 E C -1.403 175.318 176.600 0.202 0.000 0.887 48 E CA -0.679 55.815 56.400 0.157 0.000 0.782 48 E CB 1.159 30.916 29.700 0.096 0.000 1.214 48 E HN 0.490 nan 8.360 nan 0.000 0.417 49 W N 6.621 127.969 121.300 0.080 0.000 2.210 49 W HA 0.144 4.804 4.660 -0.000 0.000 0.330 49 W C -0.367 176.221 176.519 0.116 0.000 1.334 49 W CA 0.088 57.479 57.345 0.076 0.000 1.227 49 W CB 0.566 30.068 29.460 0.070 0.000 1.178 49 W HN 0.659 nan 8.180 nan 0.000 0.560 50 L N 4.394 125.176 121.223 -0.735 0.000 2.515 50 L HA 0.533 4.873 4.340 -0.000 0.000 0.202 50 L C 0.771 177.037 176.870 -1.007 0.000 1.056 50 L CA 0.228 54.712 54.840 -0.594 0.000 0.847 50 L CB -0.606 41.354 42.059 -0.165 0.000 1.131 50 L HN 0.511 nan 8.230 nan 0.000 0.484 51 A N -1.408 120.693 122.820 -1.198 0.000 2.605 51 A HA 0.577 4.897 4.320 -0.000 0.000 0.294 51 A C -1.837 175.592 177.584 -0.258 0.000 1.062 51 A CA -0.408 51.202 52.037 -0.712 0.000 0.682 51 A CB 1.272 20.131 19.000 -0.236 0.000 1.278 51 A HN 0.199 nan 8.150 nan 0.000 0.410 52 H N 1.304 120.361 119.070 -0.022 0.000 2.679 52 H HA 0.709 5.265 4.556 -0.000 0.000 0.360 52 H C -1.844 173.447 175.328 -0.063 0.000 1.105 52 H CA -0.355 55.755 56.048 0.103 0.000 1.196 52 H CB 1.660 31.613 29.762 0.317 0.000 1.636 52 H HN 0.751 nan 8.280 nan 0.000 0.531 53 I N 4.879 125.113 120.570 -0.560 0.000 2.509 53 I HA 0.293 4.463 4.170 -0.000 0.000 0.293 53 I C -1.258 174.594 176.117 -0.442 0.000 1.020 53 I CA -0.625 60.502 61.300 -0.287 0.000 1.088 53 I CB 1.277 39.210 38.000 -0.111 0.000 1.267 53 I HN 0.480 nan 8.210 nan 0.000 0.430 54 Y N 4.617 124.875 120.300 -0.070 0.000 2.519 54 Y HA 0.168 4.718 4.550 -0.000 0.000 0.324 54 Y C 0.532 176.441 175.900 0.014 0.000 1.214 54 Y CA -0.143 57.972 58.100 0.024 0.000 1.260 54 Y CB 0.547 38.916 38.460 -0.151 0.000 1.311 54 Y HN 0.731 nan 8.280 nan 0.000 0.505 55 W N -0.212 121.217 121.300 0.215 0.000 2.504 55 W HA -0.138 4.522 4.660 -0.000 0.000 0.257 55 W C 0.566 177.166 176.519 0.136 0.000 1.225 55 W CA 1.163 58.595 57.345 0.145 0.000 1.205 55 W CB -0.143 29.394 29.460 0.128 0.000 1.137 55 W HN 0.381 nan 8.180 nan 0.000 0.612 56 D N 0.198 120.253 120.400 -0.574 0.000 2.346 56 D HA -0.100 4.540 4.640 -0.000 0.000 0.206 56 D C 0.665 176.850 176.300 -0.193 0.000 1.001 56 D CA 1.534 55.191 54.000 -0.572 0.000 0.871 56 D CB -0.205 40.108 40.800 -0.811 0.000 0.943 56 D HN 0.162 nan 8.370 nan 0.000 0.518 57 D N 0.258 120.612 120.400 -0.077 0.000 2.911 57 D HA -0.156 4.484 4.640 -0.000 0.000 0.199 57 D C -0.956 175.343 176.300 -0.002 0.000 1.041 57 D CA 0.512 54.511 54.000 -0.002 0.000 1.013 57 D CB -0.859 39.947 40.800 0.012 0.000 1.093 57 D HN 0.156 nan 8.370 nan 0.000 0.431 58 D N 1.008 121.376 120.400 -0.054 0.000 2.493 58 D HA 0.228 4.868 4.640 -0.000 0.000 0.240 58 D C 0.457 176.859 176.300 0.169 0.000 1.142 58 D CA 0.751 54.746 54.000 -0.008 0.000 0.872 58 D CB 0.536 41.213 40.800 -0.204 0.000 1.173 58 D HN 0.265 nan 8.370 nan 0.000 0.467 59 K N 2.478 122.952 120.400 0.124 0.000 2.371 59 K HA 0.589 4.909 4.320 -0.000 0.000 0.251 59 K C -0.142 176.477 176.600 0.031 0.000 0.934 59 K CA -0.817 55.494 56.287 0.040 0.000 0.798 59 K CB 2.688 35.142 32.500 -0.076 0.000 1.204 59 K HN 0.149 nan 8.250 nan 0.000 0.427 60 R N 1.856 122.357 120.500 0.001 0.000 2.686 60 R HA 0.463 4.803 4.340 -0.000 0.000 0.283 60 R C -1.289 175.011 176.300 -0.000 0.000 0.978 60 R CA -0.894 55.301 56.100 0.159 0.000 0.897 60 R CB 1.438 31.994 30.300 0.426 0.000 1.192 60 R HN 0.499 nan 8.270 nan 0.000 0.457 61 Y N -0.059 120.449 120.300 0.347 0.000 2.576 61 Y HA 0.250 4.799 4.550 -0.000 0.000 0.346 61 Y C 0.234 176.262 175.900 0.213 0.000 1.018 61 Y CA -1.078 57.087 58.100 0.108 0.000 1.050 61 Y CB 1.545 40.047 38.460 0.069 0.000 1.280 61 Y HN 0.424 nan 8.280 nan 0.000 0.474 62 N N 4.124 122.926 118.700 0.170 0.000 2.431 62 N HA 0.093 4.833 4.740 -0.000 0.000 0.265 62 N C -1.925 173.715 175.510 0.216 0.000 1.184 62 N CA -1.503 51.711 53.050 0.272 0.000 0.943 62 N CB 1.242 39.803 38.487 0.123 0.000 1.080 62 N HN 0.340 nan 8.380 nan 0.000 0.477 63 P HA -0.085 nan 4.420 nan 0.000 0.226 63 P C 0.932 178.288 177.300 0.094 0.000 1.153 63 P CA 0.843 64.030 63.100 0.144 0.000 0.777 63 P CB 0.102 31.886 31.700 0.140 0.000 0.794 64 S N -1.359 114.401 115.700 0.100 0.000 2.561 64 S HA 0.039 4.509 4.470 -0.000 0.000 0.225 64 S C 1.386 176.014 174.600 0.047 0.000 0.977 64 S CA 0.463 58.705 58.200 0.070 0.000 0.926 64 S CB -0.877 62.370 63.200 0.078 0.000 0.769 64 S HN 0.110 nan 8.310 nan 0.000 0.533 65 L N -0.650 120.599 121.223 0.042 0.000 3.386 65 L HA 0.401 4.741 4.340 -0.000 0.000 0.307 65 L C 1.667 178.515 176.870 -0.036 0.000 1.235 65 L CA -0.140 54.706 54.840 0.010 0.000 1.056 65 L CB 0.301 42.372 42.059 0.020 0.000 1.453 65 L HN -0.000 nan 8.230 nan 0.000 0.615 66 K N 0.698 121.075 120.400 -0.037 0.000 2.030 66 K HA -0.281 4.039 4.320 -0.000 0.000 0.222 66 K C 2.103 178.577 176.600 -0.209 0.000 1.056 66 K CA 2.441 58.647 56.287 -0.136 0.000 0.957 66 K CB -0.244 32.219 32.500 -0.061 0.000 0.727 66 K HN 0.450 nan 8.250 nan 0.000 0.452 67 S N 0.414 116.041 115.700 -0.121 0.000 2.469 67 S HA -0.093 4.377 4.470 -0.000 0.000 0.238 67 S C 1.638 176.169 174.600 -0.114 0.000 0.998 67 S CA 0.832 58.965 58.200 -0.112 0.000 0.957 67 S CB -0.146 63.015 63.200 -0.065 0.000 0.764 67 S HN 0.277 nan 8.310 nan 0.000 0.514 68 R N -0.063 120.372 120.500 -0.109 0.000 2.282 68 R HA 0.402 4.742 4.340 -0.000 0.000 0.195 68 R C -0.066 176.166 176.300 -0.113 0.000 0.909 68 R CA 0.026 56.071 56.100 -0.092 0.000 1.039 68 R CB 0.062 30.327 30.300 -0.058 0.000 1.015 68 R HN 0.374 nan 8.270 nan 0.000 0.513 69 L N 1.190 122.317 121.223 -0.161 0.000 2.325 69 L HA 0.366 4.706 4.340 -0.000 0.000 0.279 69 L C -0.369 176.397 176.870 -0.173 0.000 1.054 69 L CA -0.226 54.536 54.840 -0.130 0.000 0.804 69 L CB 2.000 44.041 42.059 -0.029 0.000 1.200 69 L HN -0.111 nan 8.230 nan 0.000 0.436 70 T N 3.625 118.187 114.554 0.013 0.000 3.143 70 T HA 0.416 4.766 4.350 -0.000 0.000 0.312 70 T C -0.662 174.160 174.700 0.204 0.000 0.986 70 T CA -0.285 61.896 62.100 0.134 0.000 1.024 70 T CB 1.587 70.474 68.868 0.032 0.000 1.030 70 T HN 0.375 nan 8.240 nan 0.000 0.448 71 I N 2.514 123.284 120.570 0.333 0.000 2.359 71 I HA 0.672 4.842 4.170 -0.000 0.000 0.294 71 I C -0.330 175.913 176.117 0.211 0.000 0.987 71 I CA 0.074 61.502 61.300 0.212 0.000 1.225 71 I CB 0.953 39.022 38.000 0.116 0.000 1.366 71 I HN 0.548 nan 8.210 nan 0.000 0.466 72 S N 6.394 122.254 115.700 0.266 0.000 2.667 72 S HA 0.640 5.110 4.470 -0.000 0.000 0.292 72 S C -1.319 173.446 174.600 0.275 0.000 1.126 72 S CA -0.845 57.535 58.200 0.299 0.000 0.881 72 S CB 2.016 65.463 63.200 0.411 0.000 1.132 72 S HN 0.656 nan 8.310 nan 0.000 0.492 73 K N 0.470 121.018 120.400 0.247 0.000 2.502 73 K HA 0.549 4.869 4.320 -0.000 0.000 0.257 73 K C -2.161 174.554 176.600 0.192 0.000 0.938 73 K CA -0.713 55.660 56.287 0.143 0.000 0.819 73 K CB 1.992 34.564 32.500 0.119 0.000 1.333 73 K HN 0.444 nan 8.250 nan 0.000 0.434 74 D N 2.767 123.227 120.400 0.099 0.000 2.404 74 D HA 0.149 4.789 4.640 -0.000 0.000 0.267 74 D C 0.242 176.564 176.300 0.036 0.000 1.194 74 D CA -0.367 53.709 54.000 0.127 0.000 0.910 74 D CB 1.364 42.294 40.800 0.217 0.000 1.090 74 D HN 0.646 nan 8.370 nan 0.000 0.511 75 T N 0.075 114.670 114.554 0.069 0.000 2.720 75 T HA -0.213 4.137 4.350 -0.000 0.000 0.268 75 T C 2.034 176.740 174.700 0.009 0.000 1.037 75 T CA 1.783 63.926 62.100 0.071 0.000 1.144 75 T CB -0.196 68.732 68.868 0.101 0.000 0.864 75 T HN 0.428 nan 8.240 nan 0.000 0.444 76 S N 2.236 117.940 115.700 0.006 0.000 2.370 76 S HA -0.135 4.335 4.470 -0.000 0.000 0.226 76 S C 1.948 176.503 174.600 -0.075 0.000 1.033 76 S CA 0.745 58.932 58.200 -0.020 0.000 1.011 76 S CB -0.447 62.753 63.200 0.001 0.000 0.852 76 S HN 0.463 nan 8.310 nan 0.000 0.457 77 R N 1.410 121.856 120.500 -0.089 0.000 2.334 77 R HA 0.269 4.609 4.340 -0.000 0.000 0.220 77 R C -0.315 175.802 176.300 -0.305 0.000 0.917 77 R CA 0.177 56.195 56.100 -0.138 0.000 1.073 77 R CB -0.605 29.661 30.300 -0.058 0.000 1.056 77 R HN 0.573 nan 8.270 nan 0.000 0.506 78 N N 1.778 120.217 118.700 -0.435 0.000 2.714 78 N HA -0.223 4.517 4.740 -0.000 0.000 0.253 78 N C -1.024 173.785 175.510 -1.169 0.000 1.024 78 N CA 0.503 52.918 53.050 -1.058 0.000 0.726 78 N CB -0.488 37.310 38.487 -1.149 0.000 0.908 78 N HN 0.349 nan 8.380 nan 0.000 0.542 79 Q N -0.223 119.270 119.800 -0.512 0.000 2.421 79 Q HA 0.743 5.083 4.340 -0.000 0.000 0.280 79 Q C -1.186 174.650 176.000 -0.274 0.000 1.085 79 Q CA -0.812 54.767 55.803 -0.372 0.000 0.807 79 Q CB 3.108 31.561 28.738 -0.474 0.000 1.405 79 Q HN 0.033 nan 8.270 nan 0.000 0.419 80 V N 2.457 122.194 119.914 -0.296 0.000 2.686 80 V HA 0.544 4.664 4.120 -0.000 0.000 0.306 80 V C -1.299 174.724 176.094 -0.119 0.000 1.065 80 V CA -0.606 61.592 62.300 -0.171 0.000 0.894 80 V CB 1.377 33.227 31.823 0.046 0.000 1.004 80 V HN 0.600 nan 8.190 nan 0.000 0.424 81 F N 5.306 125.455 119.950 0.332 0.000 2.523 81 F HA 0.855 5.382 4.527 -0.000 0.000 0.329 81 F C -0.206 175.658 175.800 0.106 0.000 1.061 81 F CA -1.073 57.061 58.000 0.224 0.000 0.967 81 F CB 1.872 40.925 39.000 0.089 0.000 1.218 81 F HN 0.381 nan 8.300 nan 0.000 0.480 82 L N 1.016 122.185 121.223 -0.089 0.000 2.422 82 L HA 0.623 4.963 4.340 -0.000 0.000 0.264 82 L C -1.394 175.318 176.870 -0.264 0.000 0.984 82 L CA -1.447 53.188 54.840 -0.343 0.000 0.819 82 L CB 1.919 43.417 42.059 -0.935 0.000 1.330 82 L HN 0.624 nan 8.230 nan 0.000 0.410 83 K N 4.099 124.398 120.400 -0.168 0.000 2.413 83 K HA 0.679 4.999 4.320 -0.000 0.000 0.257 83 K C -1.685 174.825 176.600 -0.150 0.000 0.946 83 K CA -0.533 55.664 56.287 -0.149 0.000 0.823 83 K CB 1.231 33.675 32.500 -0.093 0.000 1.109 83 K HN 0.875 nan 8.250 nan 0.000 0.427 84 I N 3.034 123.501 120.570 -0.171 0.000 2.389 84 I HA 0.155 4.324 4.170 -0.000 0.000 0.288 84 I C 0.326 176.379 176.117 -0.107 0.000 0.999 84 I CA -0.791 60.430 61.300 -0.133 0.000 1.129 84 I CB 1.927 39.844 38.000 -0.138 0.000 1.288 84 I HN 0.537 nan 8.210 nan 0.000 0.444 85 T N 2.941 117.445 114.554 -0.083 0.000 2.927 85 T HA 0.272 4.622 4.350 -0.000 0.000 0.281 85 T C 0.543 175.212 174.700 -0.052 0.000 0.998 85 T CA -0.183 61.876 62.100 -0.068 0.000 1.019 85 T CB 0.820 69.649 68.868 -0.064 0.000 1.061 85 T HN 0.732 nan 8.240 nan 0.000 0.518 86 S N 0.341 116.015 115.700 -0.043 0.000 3.550 86 S HA -0.126 4.344 4.470 -0.000 0.000 0.372 86 S C 0.389 174.974 174.600 -0.025 0.000 0.966 86 S CA 0.450 58.630 58.200 -0.032 0.000 1.229 86 S CB -2.829 60.353 63.200 -0.029 0.000 0.917 86 S HN 1.403 nan 8.310 nan 0.000 0.496 87 V N -0.469 119.429 119.914 -0.027 0.000 2.872 87 V HA 0.568 4.688 4.120 -0.000 0.000 0.307 87 V C 0.313 176.406 176.094 -0.002 0.000 1.072 87 V CA 0.090 62.382 62.300 -0.014 0.000 1.148 87 V CB 1.049 32.860 31.823 -0.020 0.000 0.954 87 V HN 0.627 nan 8.190 nan 0.000 0.490 88 D N 0.887 121.294 120.400 0.013 0.000 2.493 88 D HA 0.381 5.021 4.640 -0.000 0.000 0.239 88 D C 0.834 177.152 176.300 0.030 0.000 1.049 88 D CA -0.167 53.841 54.000 0.014 0.000 1.008 88 D CB 1.535 42.340 40.800 0.009 0.000 1.398 88 D HN 0.380 nan 8.370 nan 0.000 0.513 89 T N -0.851 113.717 114.554 0.023 0.000 2.653 89 T HA -0.266 4.084 4.350 -0.000 0.000 0.267 89 T C 1.795 176.526 174.700 0.051 0.000 1.037 89 T CA 2.881 65.001 62.100 0.033 0.000 1.159 89 T CB -0.879 67.994 68.868 0.008 0.000 0.859 89 T HN 0.727 nan 8.240 nan 0.000 0.449 90 T N -0.450 114.130 114.554 0.044 0.000 3.072 90 T HA -0.034 4.316 4.350 -0.000 0.000 0.266 90 T C 1.169 175.912 174.700 0.071 0.000 1.127 90 T CA 0.820 62.950 62.100 0.050 0.000 1.107 90 T CB -0.158 68.733 68.868 0.037 0.000 0.910 90 T HN 0.286 nan 8.240 nan 0.000 0.513 91 D N 1.801 122.257 120.400 0.093 0.000 2.352 91 D HA 0.043 4.683 4.640 -0.000 0.000 0.232 91 D C 0.131 176.562 176.300 0.219 0.000 1.055 91 D CA 0.367 54.464 54.000 0.162 0.000 0.891 91 D CB -0.162 40.722 40.800 0.141 0.000 0.897 91 D HN 0.382 nan 8.370 nan 0.000 0.529 92 T N 1.342 115.987 114.554 0.151 0.000 2.799 92 T HA 0.471 4.821 4.350 -0.000 0.000 0.296 92 T C 0.208 174.983 174.700 0.124 0.000 0.947 92 T CA -0.069 62.127 62.100 0.161 0.000 1.141 92 T CB 1.017 69.967 68.868 0.136 0.000 0.891 92 T HN 0.165 nan 8.240 nan 0.000 0.533 93 A N 3.079 125.986 122.820 0.146 0.000 2.522 93 A HA 0.552 4.872 4.320 -0.000 0.000 0.294 93 A C -0.289 177.310 177.584 0.024 0.000 1.001 93 A CA -1.058 50.974 52.037 -0.008 0.000 0.642 93 A CB 0.558 19.395 19.000 -0.270 0.000 1.326 93 A HN 0.544 nan 8.150 nan 0.000 0.435 94 T N 1.809 116.326 114.554 -0.063 0.000 2.794 94 T HA 0.493 4.843 4.350 -0.000 0.000 0.296 94 T C -0.867 173.696 174.700 -0.229 0.000 0.949 94 T CA 0.865 62.903 62.100 -0.104 0.000 1.101 94 T CB -0.333 68.419 68.868 -0.193 0.000 0.905 94 T HN 0.324 nan 8.240 nan 0.000 0.516 95 Y N 2.411 122.654 120.300 -0.096 0.000 2.335 95 Y HA 0.414 4.964 4.550 0.000 0.000 0.339 95 Y C -0.200 175.740 175.900 0.067 0.000 0.987 95 Y CA -0.925 57.225 58.100 0.084 0.000 1.140 95 Y CB 0.729 39.279 38.460 0.150 0.000 1.173 95 Y HN 0.573 nan 8.280 nan 0.000 0.486 96 Y N 2.229 122.781 120.300 0.419 0.000 2.387 96 Y HA 0.487 5.037 4.550 -0.000 0.000 0.336 96 Y C 0.236 176.132 175.900 -0.006 0.000 1.067 96 Y CA -1.367 56.903 58.100 0.282 0.000 1.114 96 Y CB 1.225 39.934 38.460 0.414 0.000 1.208 96 Y HN 0.686 nan 8.280 nan 0.000 0.458 97 c N 0.795 119.266 118.600 -0.215 0.000 2.376 97 c HA 0.930 5.500 4.570 -0.000 0.000 0.335 97 c C -0.013 173.818 174.090 -0.432 0.000 1.229 97 c CA -0.548 55.340 56.329 -0.735 0.000 1.867 97 c CB 0.842 42.599 42.510 -1.254 0.000 2.319 97 c HN 0.926 nan 8.230 nan 0.000 0.515 98 T N 1.693 115.890 114.554 -0.594 0.000 2.982 98 T HA 0.662 5.012 4.350 -0.000 0.000 0.321 98 T C -0.816 173.667 174.700 -0.361 0.000 1.229 98 T CA -0.503 61.218 62.100 -0.631 0.000 1.044 98 T CB 1.217 69.168 68.868 -1.528 0.000 1.184 98 T HN 1.162 nan 8.240 nan 0.000 0.477 99 R N 2.258 122.629 120.500 -0.215 0.000 2.540 99 R HA 0.811 5.151 4.340 -0.000 0.000 0.287 99 R C 0.136 176.382 176.300 -0.090 0.000 0.980 99 R CA -0.559 55.426 56.100 -0.192 0.000 0.966 99 R CB 1.122 31.115 30.300 -0.512 0.000 1.106 99 R HN 0.623 nan 8.270 nan 0.000 0.480 100 S N 1.628 117.250 115.700 -0.129 0.000 2.634 100 S HA 0.055 4.525 4.470 -0.000 0.000 0.261 100 S C 1.188 175.618 174.600 -0.284 0.000 1.271 100 S CA -0.330 57.676 58.200 -0.324 0.000 0.985 100 S CB 1.230 64.237 63.200 -0.321 0.000 0.968 100 S HN 0.851 nan 8.310 nan 0.000 0.568 101 S N 0.584 116.109 115.700 -0.292 0.000 2.368 101 S HA 0.004 4.474 4.470 -0.000 0.000 0.226 101 S C 1.702 176.199 174.600 -0.173 0.000 1.044 101 S CA 1.302 59.371 58.200 -0.219 0.000 1.062 101 S CB -1.598 61.486 63.200 -0.194 0.000 0.931 101 S HN 2.310 nan 8.310 nan 0.000 0.440 102 G N -0.408 108.294 108.800 -0.164 0.000 2.192 102 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.193 102 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.193 102 G C 0.766 175.581 174.900 -0.142 0.000 0.999 102 G CA 0.809 45.819 45.100 -0.150 0.000 0.659 102 G HN 0.677 nan 8.290 nan 0.000 0.503 103 S N -0.395 115.229 115.700 -0.126 0.000 2.338 103 S HA 0.726 5.196 4.470 -0.000 0.000 0.197 103 S C 0.996 175.520 174.600 -0.126 0.000 0.990 103 S CA 1.529 59.656 58.200 -0.122 0.000 0.920 103 S CB -0.074 63.069 63.200 -0.095 0.000 0.903 103 S HN 1.198 nan 8.310 nan 0.000 0.542 104 I N -2.946 117.576 120.570 -0.080 0.000 3.229 104 I HA 0.444 4.614 4.170 -0.000 0.000 0.313 104 I C -0.813 175.303 176.117 -0.001 0.000 1.317 104 I CA -1.566 59.716 61.300 -0.029 0.000 0.940 104 I CB 1.712 39.693 38.000 -0.031 0.000 1.315 104 I HN -0.042 nan 8.210 nan 0.000 0.484 105 V N 1.046 120.989 119.914 0.047 0.000 5.957 105 V HA -0.229 3.891 4.120 -0.000 0.000 0.225 105 V C -0.180 175.919 176.094 0.008 0.000 0.661 105 V CA 0.642 62.958 62.300 0.028 0.000 0.571 105 V CB -2.286 29.521 31.823 -0.026 0.000 0.361 105 V HN 0.532 nan 8.190 nan 0.000 0.495 106 I N 1.305 121.963 120.570 0.147 0.000 2.204 106 I HA 0.505 4.675 4.170 -0.000 0.000 0.291 106 I C 1.030 176.955 176.117 -0.320 0.000 1.153 106 I CA 1.506 62.833 61.300 0.045 0.000 1.546 106 I CB 0.523 38.725 38.000 0.338 0.000 1.490 106 I HN 0.580 nan 8.210 nan 0.000 0.697 107 A N 1.783 124.371 122.820 -0.386 0.000 2.425 107 A HA 0.271 4.591 4.320 -0.000 0.000 0.201 107 A C 0.963 178.190 177.584 -0.596 0.000 1.431 107 A CA 0.307 52.037 52.037 -0.512 0.000 1.066 107 A CB 0.124 18.911 19.000 -0.354 0.000 1.318 107 A HN 0.421 nan 8.150 nan 0.000 0.534 108 T N -3.820 110.398 114.554 -0.561 0.000 2.889 108 T HA 0.551 4.901 4.350 -0.000 0.000 0.278 108 T C 0.895 175.159 174.700 -0.726 0.000 0.995 108 T CA -0.090 61.677 62.100 -0.554 0.000 0.966 108 T CB 0.996 69.692 68.868 -0.286 0.000 1.237 108 T HN 1.833 nan 8.240 nan 0.000 0.591 109 G N 0.307 108.821 108.800 -0.476 0.000 2.351 109 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.297 109 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.297 109 G C -0.271 174.378 174.900 -0.418 0.000 1.054 109 G CA -0.530 44.358 45.100 -0.352 0.000 1.123 109 G HN 0.672 nan 8.290 nan 0.000 0.512 110 F N 0.276 120.159 119.950 -0.112 0.000 2.541 110 F HA 0.450 4.977 4.527 -0.000 0.000 0.347 110 F C 1.627 177.372 175.800 -0.092 0.000 1.242 110 F CA 0.135 58.016 58.000 -0.199 0.000 1.123 110 F CB 0.765 39.574 39.000 -0.317 0.000 1.354 110 F HN 0.314 nan 8.300 nan 0.000 0.621 111 A N 3.182 125.910 122.820 -0.154 0.000 1.984 111 A HA 0.095 4.415 4.320 -0.000 0.000 0.214 111 A C -0.042 177.283 177.584 -0.432 0.000 1.173 111 A CA 0.591 52.389 52.037 -0.398 0.000 0.673 111 A CB -0.093 18.430 19.000 -0.795 0.000 0.830 111 A HN 0.597 nan 8.150 nan 0.000 0.453 112 Y N -1.727 118.623 120.300 0.084 0.000 2.331 112 Y HA 0.476 5.026 4.550 0.000 0.000 0.334 112 Y C -0.994 174.946 175.900 0.067 0.000 0.960 112 Y CA -1.038 57.132 58.100 0.117 0.000 1.130 112 Y CB 1.138 39.610 38.460 0.020 0.000 1.164 112 Y HN 0.274 nan 8.280 nan 0.000 0.458 113 W N 1.354 122.741 121.300 0.145 0.000 2.689 113 W HA 0.683 5.343 4.660 -0.000 0.000 0.340 113 W C 0.474 177.069 176.519 0.127 0.000 1.060 113 W CA -1.097 56.294 57.345 0.076 0.000 1.218 113 W CB 1.369 30.816 29.460 -0.022 0.000 1.410 113 W HN 0.656 nan 8.180 nan 0.000 0.528 114 G N 0.757 109.767 108.800 0.351 0.000 2.611 114 G HA2 0.228 4.188 3.960 -0.000 0.000 0.273 114 G HA3 0.228 4.188 3.960 -0.000 0.000 0.273 114 G C 0.385 175.521 174.900 0.394 0.000 1.305 114 G CA -0.269 45.009 45.100 0.296 0.000 1.010 114 G HN 0.597 nan 8.290 nan 0.000 0.509 115 Q N -1.193 118.775 119.800 0.280 0.000 2.311 115 Q HA 0.381 4.721 4.340 -0.000 0.000 0.203 115 Q C 1.114 177.261 176.000 0.245 0.000 0.954 115 Q CA 0.513 56.471 55.803 0.258 0.000 0.885 115 Q CB -0.028 28.799 28.738 0.150 0.000 0.963 115 Q HN 1.480 nan 8.270 nan 0.000 0.471 116 G N 0.589 109.444 108.800 0.092 0.000 2.879 116 G HA2 -0.076 3.883 3.960 -0.000 0.000 0.686 116 G HA3 -0.076 3.883 3.960 -0.000 0.000 0.686 116 G C -0.374 174.463 174.900 -0.104 0.000 1.115 116 G CA -0.393 44.499 45.100 -0.347 0.000 0.770 116 G HN 0.473 nan 8.290 nan 0.000 0.601 117 T N 0.060 114.596 114.554 -0.029 0.000 2.824 117 T HA 0.635 4.985 4.350 -0.000 0.000 0.280 117 T C 0.126 174.858 174.700 0.054 0.000 0.995 117 T CA -0.837 61.285 62.100 0.036 0.000 1.009 117 T CB 2.204 71.124 68.868 0.088 0.000 0.955 117 T HN 1.583 nan 8.240 nan 0.000 0.452 118 L N 3.965 125.213 121.223 0.042 0.000 2.319 118 L HA 0.597 4.937 4.340 -0.000 0.000 0.280 118 L C -0.839 176.089 176.870 0.097 0.000 1.099 118 L CA -0.320 54.563 54.840 0.072 0.000 0.828 118 L CB 0.565 42.647 42.059 0.038 0.000 1.150 118 L HN 0.627 nan 8.230 nan 0.000 0.442 119 V N 4.187 124.202 119.914 0.167 0.000 2.448 119 V HA 0.519 4.639 4.120 -0.000 0.000 0.295 119 V C 0.085 176.270 176.094 0.152 0.000 1.025 119 V CA -0.530 61.843 62.300 0.121 0.000 0.859 119 V CB 1.576 33.419 31.823 0.034 0.000 0.988 119 V HN 0.839 nan 8.190 nan 0.000 0.431 120 T N 4.265 118.893 114.554 0.124 0.000 2.779 120 T HA 0.535 4.885 4.350 -0.000 0.000 0.280 120 T C -0.317 174.483 174.700 0.167 0.000 0.987 120 T CA -0.338 61.861 62.100 0.165 0.000 0.966 120 T CB 1.526 70.504 68.868 0.182 0.000 0.933 120 T HN 0.382 nan 8.240 nan 0.000 0.442 121 V N 3.377 123.383 119.914 0.153 0.000 2.347 121 V HA 0.743 4.863 4.120 -0.000 0.000 0.280 121 V C 0.120 176.278 176.094 0.107 0.000 1.021 121 V CA -0.431 61.937 62.300 0.113 0.000 0.847 121 V CB 1.192 33.059 31.823 0.073 0.000 0.990 121 V HN 0.898 nan 8.190 nan 0.000 0.444 122 S N 3.239 118.994 115.700 0.091 0.000 2.550 122 S HA 0.718 5.188 4.470 -0.000 0.000 0.270 122 S C 0.350 174.887 174.600 -0.105 0.000 1.145 122 S CA 0.260 58.443 58.200 -0.028 0.000 0.852 122 S CB 2.113 65.265 63.200 -0.080 0.000 1.119 122 S HN 0.935 nan 8.310 nan 0.000 0.465 123 A N 1.888 124.605 122.820 -0.171 0.000 2.348 123 A HA 0.717 5.037 4.320 -0.000 0.000 0.224 123 A C 0.922 178.360 177.584 -0.243 0.000 1.227 123 A CA 0.444 52.389 52.037 -0.153 0.000 0.885 123 A CB -0.573 18.364 19.000 -0.106 0.000 0.933 123 A HN 1.248 nan 8.150 nan 0.000 0.506 124 A N 1.573 124.105 122.820 -0.481 0.000 2.425 124 A HA 0.478 4.798 4.320 -0.000 0.000 0.249 124 A C 0.533 177.868 177.584 -0.415 0.000 1.084 124 A CA -0.424 51.261 52.037 -0.587 0.000 0.781 124 A CB 0.209 18.576 19.000 -1.055 0.000 1.019 124 A HN 0.442 nan 8.150 nan 0.000 0.490 125 K N 1.650 121.954 120.400 -0.160 0.000 2.118 125 K HA 0.327 4.647 4.320 -0.000 0.000 0.264 125 K C -0.501 176.215 176.600 0.192 0.000 1.000 125 K CA -0.348 55.957 56.287 0.029 0.000 0.929 125 K CB -0.054 32.462 32.500 0.027 0.000 1.021 125 K HN 0.466 nan 8.250 nan 0.000 0.463 126 T N 2.394 117.120 114.554 0.287 0.000 2.866 126 T HA 0.053 4.403 4.350 -0.000 0.000 0.293 126 T C -0.391 174.467 174.700 0.264 0.000 1.005 126 T CA 0.505 62.809 62.100 0.339 0.000 1.162 126 T CB -0.160 68.841 68.868 0.222 0.000 0.968 126 T HN 0.534 nan 8.240 nan 0.000 0.530 127 T N 2.716 117.468 114.554 0.330 0.000 2.928 127 T HA 0.613 4.963 4.350 -0.000 0.000 0.296 127 T C 0.117 174.960 174.700 0.239 0.000 1.000 127 T CA -0.773 61.463 62.100 0.227 0.000 0.989 127 T CB 1.568 70.539 68.868 0.173 0.000 1.005 127 T HN 0.741 nan 8.240 nan 0.000 0.442 128 A N 4.708 127.639 122.820 0.185 0.000 2.386 128 A HA 0.673 4.993 4.320 -0.000 0.000 0.248 128 A C -2.239 175.369 177.584 0.040 0.000 1.082 128 A CA -1.266 50.866 52.037 0.158 0.000 0.789 128 A CB -0.307 18.762 19.000 0.115 0.000 1.025 128 A HN 0.539 nan 8.150 nan 0.000 0.490 129 P HA 0.237 nan 4.420 nan 0.000 0.278 129 P C -0.527 176.715 177.300 -0.096 0.000 1.238 129 P CA -0.223 62.840 63.100 -0.061 0.000 0.794 129 P CB 0.992 32.568 31.700 -0.206 0.000 0.955 130 S N 0.831 116.457 115.700 -0.122 0.000 2.513 130 S HA 0.362 4.832 4.470 -0.000 0.000 0.276 130 S C -0.058 174.214 174.600 -0.548 0.000 1.254 130 S CA -0.471 57.525 58.200 -0.340 0.000 1.053 130 S CB 0.306 63.321 63.200 -0.307 0.000 0.958 130 S HN 0.192 nan 8.310 nan 0.000 0.491 131 V N 4.877 124.415 119.914 -0.626 0.000 2.407 131 V HA 0.422 4.542 4.120 -0.000 0.000 0.291 131 V C -1.468 174.346 176.094 -0.468 0.000 1.018 131 V CA -0.740 61.293 62.300 -0.445 0.000 0.842 131 V CB 0.674 32.350 31.823 -0.245 0.000 0.996 131 V HN 0.779 nan 8.190 nan 0.000 0.426 132 Y N 5.632 125.938 120.300 0.009 0.000 2.341 132 Y HA 0.607 5.157 4.550 -0.000 0.000 0.338 132 Y C -2.405 173.515 175.900 0.033 0.000 0.965 132 Y CA -3.285 54.829 58.100 0.024 0.000 1.108 132 Y CB 1.921 40.400 38.460 0.031 0.000 1.180 132 Y HN 0.435 nan 8.280 nan 0.000 0.458 133 P HA 0.217 nan 4.420 nan 0.000 0.279 133 P C -1.057 176.337 177.300 0.158 0.000 1.239 133 P CA -0.342 62.852 63.100 0.157 0.000 0.789 133 P CB 1.016 32.804 31.700 0.147 0.000 0.933 134 L N 2.530 123.841 121.223 0.147 0.000 2.324 134 L HA 0.554 4.894 4.340 -0.000 0.000 0.274 134 L C 0.427 177.330 176.870 0.056 0.000 1.012 134 L CA -0.910 53.992 54.840 0.103 0.000 0.859 134 L CB 0.272 42.390 42.059 0.099 0.000 1.224 134 L HN 0.375 nan 8.230 nan 0.000 0.429 135 A N 5.194 128.057 122.820 0.072 0.000 2.304 135 A HA 0.865 5.185 4.320 -0.000 0.000 0.301 135 A C -2.258 175.359 177.584 0.056 0.000 1.132 135 A CA -1.242 50.837 52.037 0.070 0.000 0.819 135 A CB 0.043 19.169 19.000 0.211 0.000 1.094 135 A HN 0.499 nan 8.150 nan 0.000 0.492 136 P HA 0.175 nan 4.420 nan 0.000 0.269 136 P C -0.229 177.118 177.300 0.079 0.000 1.217 136 P CA -0.273 62.859 63.100 0.053 0.000 0.783 136 P CB 0.180 31.927 31.700 0.079 0.000 0.898 137 V N 1.464 121.411 119.914 0.054 0.000 2.872 137 V HA -0.184 3.936 4.120 -0.000 0.000 0.302 137 V C 1.755 177.888 176.094 0.065 0.000 1.166 137 V CA 0.360 62.690 62.300 0.050 0.000 1.298 137 V CB -0.833 31.010 31.823 0.034 0.000 0.894 137 V HN 0.813 nan 8.190 nan 0.000 0.509 138 C N 2.811 122.144 119.300 0.056 0.000 2.393 138 C HA -0.045 4.415 4.460 -0.000 0.000 0.276 138 C C 1.835 176.856 174.990 0.052 0.000 1.215 138 C CA 0.779 59.832 59.018 0.058 0.000 1.743 138 C CB -1.362 26.403 27.740 0.042 0.000 2.044 138 C HN 1.104 nan 8.230 nan 0.000 0.464 139 G N 1.125 109.949 108.800 0.040 0.000 4.403 139 G HA2 0.498 4.458 3.960 -0.000 0.000 0.297 139 G HA3 0.498 4.458 3.960 -0.000 0.000 0.297 139 G C -1.321 173.599 174.900 0.033 0.000 1.325 139 G CA -0.046 45.074 45.100 0.033 0.000 1.378 139 G HN 0.480 nan 8.290 nan 0.000 0.595 140 D N -0.311 120.115 120.400 0.044 0.000 2.433 140 D HA 0.553 5.193 4.640 -0.000 0.000 0.236 140 D C 0.964 177.292 176.300 0.047 0.000 1.026 140 D CA -0.551 53.475 54.000 0.043 0.000 0.884 140 D CB 1.962 42.792 40.800 0.050 0.000 1.384 140 D HN 0.079 nan 8.370 nan 0.000 0.477 141 T N -3.940 110.637 114.554 0.038 0.000 3.087 141 T HA 0.154 4.504 4.350 -0.000 0.000 0.283 141 T C 0.715 175.435 174.700 0.034 0.000 0.956 141 T CA -0.341 61.779 62.100 0.035 0.000 0.894 141 T CB -0.300 68.581 68.868 0.023 0.000 1.160 141 T HN 0.443 nan 8.240 nan 0.000 0.532 142 T N 0.259 114.834 114.554 0.035 0.000 2.828 142 T HA 0.562 4.912 4.350 -0.000 0.000 0.290 142 T C 0.828 175.548 174.700 0.033 0.000 1.019 142 T CA 0.157 62.275 62.100 0.029 0.000 1.031 142 T CB 0.557 69.439 68.868 0.024 0.000 1.001 142 T HN 1.450 nan 8.240 nan 0.000 0.531 143 G N 0.519 109.334 108.800 0.026 0.000 2.719 143 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.686 143 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.686 143 G C 0.484 175.400 174.900 0.026 0.000 1.201 143 G CA 0.068 45.182 45.100 0.024 0.000 0.768 143 G HN 1.687 nan 8.290 nan 0.000 0.629 144 S N -0.780 114.932 115.700 0.020 0.000 2.470 144 S HA 0.424 4.894 4.470 -0.000 0.000 0.225 144 S C 1.312 175.925 174.600 0.022 0.000 1.006 144 S CA 1.445 59.657 58.200 0.020 0.000 0.934 144 S CB 0.020 63.228 63.200 0.013 0.000 0.778 144 S HN 2.339 nan 8.310 nan 0.000 0.517 145 S N -0.147 115.563 115.700 0.018 0.000 2.599 145 S HA 0.786 5.256 4.470 -0.000 0.000 0.294 145 S C -1.025 173.582 174.600 0.011 0.000 1.094 145 S CA -0.678 57.528 58.200 0.011 0.000 0.931 145 S CB 1.909 65.104 63.200 -0.008 0.000 1.093 145 S HN 0.551 nan 8.310 nan 0.000 0.488 146 V N 1.269 121.180 119.914 -0.004 0.000 2.709 146 V HA 0.689 4.809 4.120 -0.000 0.000 0.308 146 V C -0.912 175.115 176.094 -0.111 0.000 1.062 146 V CA -0.195 62.094 62.300 -0.019 0.000 0.901 146 V CB 2.185 34.047 31.823 0.066 0.000 1.003 146 V HN 1.120 nan 8.190 nan 0.000 0.425 147 T N 8.020 122.504 114.554 -0.116 0.000 2.749 147 T HA 0.656 5.005 4.350 -0.000 0.000 0.287 147 T C -0.530 174.032 174.700 -0.229 0.000 0.970 147 T CA -0.101 61.904 62.100 -0.159 0.000 0.980 147 T CB 0.861 69.683 68.868 -0.076 0.000 0.924 147 T HN 0.412 nan 8.240 nan 0.000 0.456 148 L N 2.337 123.350 121.223 -0.349 0.000 2.331 148 L HA 0.933 5.273 4.340 -0.000 0.000 0.268 148 L C 0.801 177.565 176.870 -0.176 0.000 1.015 148 L CA -0.355 54.265 54.840 -0.366 0.000 0.807 148 L CB 1.460 43.142 42.059 -0.627 0.000 1.293 148 L HN 0.792 nan 8.230 nan 0.000 0.451 149 G N -1.484 107.330 108.800 0.023 0.000 2.708 149 G HA2 0.577 4.537 3.960 -0.000 0.000 0.289 149 G HA3 0.577 4.537 3.960 -0.000 0.000 0.289 149 G C -2.089 173.035 174.900 0.375 0.000 1.416 149 G CA -0.467 44.769 45.100 0.226 0.000 0.829 149 G HN 0.680 nan 8.290 nan 0.000 0.480 150 c N 0.886 119.691 118.600 0.341 0.000 2.727 150 c HA 0.619 5.189 4.570 -0.000 0.000 0.369 150 c C -1.163 173.013 174.090 0.143 0.000 1.067 150 c CA -0.744 55.699 56.329 0.189 0.000 1.273 150 c CB -0.099 42.403 42.510 -0.014 0.000 1.778 150 c HN 0.873 nan 8.230 nan 0.000 0.467 151 L N 7.115 128.426 121.223 0.146 0.000 2.272 151 L HA 0.791 5.131 4.340 -0.000 0.000 0.289 151 L C -0.658 176.281 176.870 0.115 0.000 1.032 151 L CA 0.132 55.069 54.840 0.162 0.000 0.810 151 L CB 1.549 43.739 42.059 0.218 0.000 1.205 151 L HN 0.520 nan 8.230 nan 0.000 0.422 152 V N 5.622 125.595 119.914 0.100 0.000 2.334 152 V HA 0.486 4.606 4.120 -0.000 0.000 0.281 152 V C -0.211 175.996 176.094 0.188 0.000 1.016 152 V CA -0.654 61.680 62.300 0.057 0.000 0.832 152 V CB 1.130 32.950 31.823 -0.007 0.000 0.999 152 V HN 0.765 nan 8.190 nan 0.000 0.439 153 K N 3.320 123.809 120.400 0.149 0.000 2.426 153 K HA 0.646 4.966 4.320 -0.000 0.000 0.254 153 K C 0.362 177.059 176.600 0.163 0.000 0.936 153 K CA 0.156 56.556 56.287 0.187 0.000 0.801 153 K CB 1.657 34.304 32.500 0.245 0.000 1.139 153 K HN 0.956 nan 8.250 nan 0.000 0.424 154 G N 3.562 112.434 108.800 0.121 0.000 2.325 154 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.248 154 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.248 154 G C -0.968 173.995 174.900 0.105 0.000 1.108 154 G CA 0.479 45.618 45.100 0.065 0.000 0.881 154 G HN 0.623 nan 8.290 nan 0.000 0.494 155 Y N -1.718 118.604 120.300 0.036 0.000 2.549 155 Y HA 0.892 5.442 4.550 -0.000 0.000 0.339 155 Y C -0.551 175.482 175.900 0.222 0.000 1.053 155 Y CA -3.151 54.927 58.100 -0.037 0.000 1.105 155 Y CB 1.609 39.835 38.460 -0.390 0.000 1.258 155 Y HN 0.445 nan 8.280 nan 0.000 0.478 156 F N 3.774 123.850 119.950 0.209 0.000 2.615 156 F HA 0.675 5.202 4.527 -0.000 0.000 0.312 156 F C -2.934 173.139 175.800 0.454 0.000 1.119 156 F CA -2.335 55.852 58.000 0.313 0.000 0.979 156 F CB 2.358 41.471 39.000 0.188 0.000 1.266 156 F HN 0.430 nan 8.300 nan 0.000 0.444 157 P HA 0.266 nan 4.420 nan 0.000 0.317 157 P C -1.085 176.195 177.300 -0.033 0.000 1.307 157 P CA -0.253 62.382 63.100 -0.775 0.000 0.749 157 P CB 0.910 32.029 31.700 -0.969 0.000 1.377 158 E N -0.011 120.026 120.200 -0.272 0.000 2.349 158 E HA 0.283 4.633 4.350 -0.000 0.000 0.262 158 E C -1.730 174.814 176.600 -0.093 0.000 1.088 158 E CA -1.370 54.942 56.400 -0.147 0.000 0.899 158 E CB -0.185 29.275 29.700 -0.400 0.000 1.044 158 E HN 0.445 nan 8.360 nan 0.000 0.420 159 P HA 0.261 nan 4.420 nan 0.000 0.284 159 P C -0.886 176.399 177.300 -0.026 0.000 1.287 159 P CA -0.496 62.583 63.100 -0.035 0.000 0.824 159 P CB 0.976 32.643 31.700 -0.054 0.000 1.180 160 V N -0.341 119.486 119.914 -0.145 0.000 2.881 160 V HA 0.473 4.593 4.120 -0.000 0.000 0.316 160 V C 0.187 176.196 176.094 -0.143 0.000 1.070 160 V CA -0.248 61.907 62.300 -0.242 0.000 0.976 160 V CB 1.960 33.438 31.823 -0.575 0.000 1.038 160 V HN 0.639 nan 8.190 nan 0.000 0.446 161 T N 4.200 118.674 114.554 -0.134 0.000 2.829 161 T HA 0.638 4.988 4.350 -0.000 0.000 0.280 161 T C -0.925 173.695 174.700 -0.133 0.000 0.999 161 T CA -0.239 61.797 62.100 -0.106 0.000 0.983 161 T CB 1.228 70.045 68.868 -0.084 0.000 0.968 161 T HN 0.486 nan 8.240 nan 0.000 0.446 162 L N 3.766 124.914 121.223 -0.124 0.000 2.409 162 L HA 0.729 5.069 4.340 -0.000 0.000 0.272 162 L C -0.290 176.479 176.870 -0.169 0.000 0.980 162 L CA -0.314 54.416 54.840 -0.182 0.000 0.826 162 L CB 1.679 43.630 42.059 -0.181 0.000 1.268 162 L HN 0.842 nan 8.230 nan 0.000 0.407 163 T N -0.732 113.684 114.554 -0.231 0.000 2.916 163 T HA 0.614 4.964 4.350 -0.000 0.000 0.292 163 T C -1.261 173.273 174.700 -0.276 0.000 1.064 163 T CA -0.632 61.383 62.100 -0.141 0.000 1.011 163 T CB 1.371 70.200 68.868 -0.065 0.000 1.152 163 T HN 0.494 nan 8.240 nan 0.000 0.510 164 W N 0.687 121.973 121.300 -0.023 0.000 2.656 164 W HA 0.533 5.193 4.660 -0.000 0.000 0.327 164 W C -0.201 176.311 176.519 -0.010 0.000 1.041 164 W CA -0.463 56.871 57.345 -0.019 0.000 1.229 164 W CB 0.970 30.413 29.460 -0.027 0.000 1.397 164 W HN 0.762 nan 8.180 nan 0.000 0.479 165 N N 2.086 120.921 118.700 0.225 0.000 2.686 165 N HA -0.234 4.506 4.740 -0.000 0.000 0.261 165 N C 0.150 175.706 175.510 0.077 0.000 1.001 165 N CA 1.553 54.683 53.050 0.133 0.000 0.764 165 N CB -1.576 36.994 38.487 0.138 0.000 0.898 165 N HN 0.537 nan 8.380 nan 0.000 0.544 166 S N -1.875 113.847 115.700 0.037 0.000 3.521 166 S HA -0.167 4.303 4.470 -0.000 0.000 0.362 166 S C 1.467 176.079 174.600 0.020 0.000 1.044 166 S CA 1.956 60.163 58.200 0.011 0.000 1.091 166 S CB -1.453 61.752 63.200 0.009 0.000 0.908 166 S HN 1.519 nan 8.310 nan 0.000 0.473 167 G N -0.447 108.376 108.800 0.039 0.000 2.225 167 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.254 167 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.254 167 G C 0.998 175.927 174.900 0.049 0.000 0.988 167 G CA 0.935 46.060 45.100 0.041 0.000 0.625 167 G HN 1.641 nan 8.290 nan 0.000 0.527 168 S N -0.935 114.796 115.700 0.052 0.000 2.453 168 S HA 0.369 4.839 4.470 -0.000 0.000 0.231 168 S C 0.971 175.602 174.600 0.051 0.000 1.005 168 S CA 1.243 59.470 58.200 0.045 0.000 0.949 168 S CB 0.237 63.462 63.200 0.042 0.000 0.774 168 S HN 1.215 nan 8.310 nan 0.000 0.510 169 L N 1.420 122.692 121.223 0.082 0.000 2.276 169 L HA 0.659 4.999 4.340 -0.000 0.000 0.286 169 L C 0.614 177.531 176.870 0.079 0.000 1.024 169 L CA 0.019 54.902 54.840 0.072 0.000 0.826 169 L CB 1.571 43.688 42.059 0.096 0.000 1.211 169 L HN 0.138 nan 8.230 nan 0.000 0.422 170 S N 1.264 116.978 115.700 0.023 0.000 2.727 170 S HA 0.208 4.678 4.470 -0.000 0.000 0.249 170 S C 0.542 175.121 174.600 -0.035 0.000 1.079 170 S CA 0.455 58.663 58.200 0.015 0.000 0.912 170 S CB 0.195 63.399 63.200 0.007 0.000 0.861 170 S HN 0.773 nan 8.310 nan 0.000 0.484 171 S N -0.436 115.229 115.700 -0.058 0.000 2.687 171 S HA 0.619 5.089 4.470 -0.000 0.000 0.283 171 S C 0.995 175.513 174.600 -0.136 0.000 1.170 171 S CA 0.455 58.600 58.200 -0.092 0.000 1.008 171 S CB 1.055 64.214 63.200 -0.069 0.000 1.026 171 S HN 1.241 nan 8.310 nan 0.000 0.541 172 G N -0.187 108.513 108.800 -0.166 0.000 2.143 172 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.249 172 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.249 172 G C -0.132 174.610 174.900 -0.262 0.000 0.981 172 G CA 0.074 45.059 45.100 -0.191 0.000 0.665 172 G HN 1.215 nan 8.290 nan 0.000 0.528 173 V N 2.247 121.979 119.914 -0.304 0.000 2.398 173 V HA 0.559 4.679 4.120 -0.000 0.000 0.286 173 V C -0.138 175.696 176.094 -0.432 0.000 1.026 173 V CA -0.952 61.188 62.300 -0.266 0.000 0.868 173 V CB 1.606 33.368 31.823 -0.101 0.000 0.982 173 V HN 0.337 nan 8.190 nan 0.000 0.443 174 H N 2.461 121.468 119.070 -0.105 0.000 2.638 174 H HA 0.418 4.974 4.556 -0.000 0.000 0.317 174 H C -0.483 174.637 175.328 -0.347 0.000 1.006 174 H CA -0.345 55.514 56.048 -0.315 0.000 1.222 174 H CB 1.924 31.419 29.762 -0.444 0.000 1.419 174 H HN 0.520 nan 8.280 nan 0.000 0.489 175 T N 5.172 119.594 114.554 -0.221 0.000 2.770 175 T HA 0.312 4.662 4.350 -0.000 0.000 0.283 175 T C 0.167 174.765 174.700 -0.171 0.000 0.988 175 T CA -0.502 61.559 62.100 -0.065 0.000 0.957 175 T CB 0.197 69.088 68.868 0.038 0.000 0.930 175 T HN 0.198 nan 8.240 nan 0.000 0.443 176 F N 3.497 123.517 119.950 0.117 0.000 2.379 176 F HA 0.431 4.958 4.527 -0.000 0.000 0.332 176 F C -1.735 174.117 175.800 0.087 0.000 1.096 176 F CA -2.561 55.496 58.000 0.096 0.000 1.105 176 F CB 0.234 39.285 39.000 0.086 0.000 1.189 176 F HN 0.324 nan 8.300 nan 0.000 0.515 177 P HA 0.124 nan 4.420 nan 0.000 0.268 177 P C -0.811 176.603 177.300 0.191 0.000 1.205 177 P CA -0.274 62.926 63.100 0.167 0.000 0.771 177 P CB 0.421 32.205 31.700 0.140 0.000 0.858 178 A N 2.804 125.727 122.820 0.173 0.000 2.483 178 A HA 0.356 4.676 4.320 -0.000 0.000 0.238 178 A C 0.009 177.727 177.584 0.223 0.000 1.070 178 A CA 0.066 52.231 52.037 0.213 0.000 0.770 178 A CB 0.062 19.175 19.000 0.189 0.000 1.008 178 A HN 0.457 nan 8.150 nan 0.000 0.497 179 V N 2.754 122.799 119.914 0.218 0.000 3.040 179 V HA 0.530 4.650 4.120 -0.000 0.000 0.312 179 V C -1.115 175.029 176.094 0.084 0.000 1.115 179 V CA -0.887 61.510 62.300 0.161 0.000 0.998 179 V CB 1.964 33.841 31.823 0.089 0.000 1.042 179 V HN 0.855 nan 8.190 nan 0.000 0.433 180 L N 5.077 126.276 121.223 -0.041 0.000 2.282 180 L HA 0.376 4.716 4.340 -0.000 0.000 0.287 180 L C 1.378 178.147 176.870 -0.168 0.000 1.075 180 L CA 0.639 55.316 54.840 -0.272 0.000 0.839 180 L CB 1.021 42.891 42.059 -0.315 0.000 1.219 180 L HN 0.890 nan 8.230 nan 0.000 0.434 181 Q N 2.110 121.814 119.800 -0.159 0.000 2.083 181 Q HA -0.056 4.284 4.340 -0.000 0.000 0.198 181 Q C 0.602 176.539 176.000 -0.105 0.000 0.969 181 Q CA 1.425 57.170 55.803 -0.097 0.000 0.838 181 Q CB 0.019 28.718 28.738 -0.065 0.000 0.900 181 Q HN 0.685 nan 8.270 nan 0.000 0.436 182 S N -0.013 115.600 115.700 -0.146 0.000 3.733 182 S HA 0.157 4.627 4.470 -0.000 0.000 0.178 182 S C 0.526 175.019 174.600 -0.178 0.000 1.032 182 S CA 0.054 58.175 58.200 -0.132 0.000 1.191 182 S CB -0.294 62.844 63.200 -0.104 0.000 1.657 182 S HN 0.114 nan 8.310 nan 0.000 0.863 183 D N 1.331 121.617 120.400 -0.190 0.000 2.340 183 D HA 0.413 5.053 4.640 -0.000 0.000 0.220 183 D C -0.044 176.075 176.300 -0.302 0.000 1.039 183 D CA 0.248 54.094 54.000 -0.256 0.000 0.866 183 D CB -0.081 40.562 40.800 -0.261 0.000 0.913 183 D HN 0.298 nan 8.370 nan 0.000 0.523 184 L N -0.086 120.979 121.223 -0.262 0.000 2.334 184 L HA 0.390 4.730 4.340 -0.000 0.000 0.272 184 L C -0.521 176.128 176.870 -0.369 0.000 1.020 184 L CA -1.068 53.640 54.840 -0.219 0.000 0.812 184 L CB 1.200 43.200 42.059 -0.098 0.000 1.264 184 L HN -0.157 nan 8.230 nan 0.000 0.439 185 Y N -0.238 119.832 120.300 -0.383 0.000 2.419 185 Y HA 0.549 5.099 4.550 -0.000 0.000 0.328 185 Y C 0.218 175.785 175.900 -0.556 0.000 1.162 185 Y CA -0.438 57.319 58.100 -0.572 0.000 1.174 185 Y CB 2.193 40.047 38.460 -1.009 0.000 1.228 185 Y HN 0.397 nan 8.280 nan 0.000 0.473 186 T N 4.067 118.605 114.554 -0.027 0.000 2.952 186 T HA 0.651 5.001 4.350 -0.000 0.000 0.305 186 T C -1.479 173.362 174.700 0.236 0.000 1.064 186 T CA -0.700 61.488 62.100 0.147 0.000 1.008 186 T CB 1.263 70.188 68.868 0.096 0.000 1.078 186 T HN 0.470 nan 8.240 nan 0.000 0.459 187 L N 0.076 121.479 121.223 0.301 0.000 2.403 187 L HA 1.056 5.396 4.340 -0.000 0.000 0.253 187 L C -0.439 176.554 176.870 0.205 0.000 1.045 187 L CA -0.998 53.990 54.840 0.246 0.000 0.845 187 L CB 1.517 43.733 42.059 0.261 0.000 1.447 187 L HN 0.712 nan 8.230 nan 0.000 0.411 188 S N -0.835 115.007 115.700 0.237 0.000 2.651 188 S HA 0.916 5.386 4.470 -0.000 0.000 0.279 188 S C -0.797 174.054 174.600 0.418 0.000 1.148 188 S CA -0.388 57.959 58.200 0.245 0.000 0.837 188 S CB 1.397 64.685 63.200 0.147 0.000 1.138 188 S HN 1.160 nan 8.310 nan 0.000 0.478 189 S N 0.458 116.405 115.700 0.412 0.000 2.536 189 S HA 0.770 5.240 4.470 -0.000 0.000 0.271 189 S C -1.015 173.905 174.600 0.534 0.000 1.134 189 S CA -0.441 58.066 58.200 0.512 0.000 0.897 189 S CB 1.438 64.915 63.200 0.462 0.000 1.094 189 S HN 1.399 nan 8.310 nan 0.000 0.473 190 S N 2.248 118.214 115.700 0.443 0.000 2.537 190 S HA 0.854 5.324 4.470 -0.000 0.000 0.301 190 S C -0.394 174.132 174.600 -0.123 0.000 1.092 190 S CA -0.663 57.653 58.200 0.193 0.000 1.048 190 S CB 1.184 64.518 63.200 0.222 0.000 1.053 190 S HN 1.042 nan 8.310 nan 0.000 0.501 191 V N -0.156 119.442 119.914 -0.526 0.000 2.628 191 V HA 0.794 4.914 4.120 -0.000 0.000 0.306 191 V C -0.330 175.513 176.094 -0.419 0.000 1.045 191 V CA -0.639 61.245 62.300 -0.694 0.000 0.905 191 V CB 1.401 32.477 31.823 -1.245 0.000 0.997 191 V HN 0.931 nan 8.190 nan 0.000 0.436 192 T N 3.741 118.120 114.554 -0.292 0.000 2.833 192 T HA 0.678 5.028 4.350 -0.000 0.000 0.297 192 T C -0.190 174.407 174.700 -0.172 0.000 1.015 192 T CA -0.386 61.600 62.100 -0.190 0.000 0.963 192 T CB 1.204 70.014 68.868 -0.097 0.000 0.955 192 T HN 1.087 nan 8.240 nan 0.000 0.449 193 V N 0.703 120.525 119.914 -0.152 0.000 3.158 193 V HA 0.872 4.992 4.120 -0.000 0.000 0.315 193 V C 0.475 176.554 176.094 -0.025 0.000 1.148 193 V CA -1.301 60.946 62.300 -0.088 0.000 1.042 193 V CB 1.329 33.103 31.823 -0.081 0.000 1.101 193 V HN 0.833 nan 8.190 nan 0.000 0.448 194 T N -1.130 113.427 114.554 0.005 0.000 2.901 194 T HA 0.191 4.541 4.350 -0.000 0.000 0.301 194 T C 1.177 175.917 174.700 0.066 0.000 1.012 194 T CA 0.631 62.746 62.100 0.027 0.000 1.135 194 T CB 0.928 69.809 68.868 0.021 0.000 0.936 194 T HN 0.814 nan 8.240 nan 0.000 0.539 195 S N 2.277 118.018 115.700 0.069 0.000 2.389 195 S HA -0.201 4.268 4.470 -0.000 0.000 0.231 195 S C 2.322 176.974 174.600 0.087 0.000 1.052 195 S CA 1.979 60.237 58.200 0.097 0.000 1.053 195 S CB -0.793 62.448 63.200 0.069 0.000 0.886 195 S HN 1.038 nan 8.310 nan 0.000 0.456 196 S N 0.272 116.004 115.700 0.055 0.000 2.474 196 S HA -0.067 4.403 4.470 -0.000 0.000 0.235 196 S C 1.629 176.258 174.600 0.048 0.000 0.997 196 S CA 1.359 59.581 58.200 0.037 0.000 0.949 196 S CB -0.657 62.557 63.200 0.024 0.000 0.766 196 S HN 0.528 nan 8.310 nan 0.000 0.517 197 T N -0.424 114.178 114.554 0.081 0.000 2.851 197 T HA 0.086 4.436 4.350 -0.000 0.000 0.262 197 T C 0.012 174.815 174.700 0.172 0.000 1.043 197 T CA 0.702 62.865 62.100 0.104 0.000 1.140 197 T CB -0.195 68.733 68.868 0.099 0.000 0.872 197 T HN 0.699 nan 8.240 nan 0.000 0.446 198 W N 2.348 123.644 121.300 -0.007 0.000 2.839 198 W HA 0.460 5.120 4.660 -0.000 0.000 0.334 198 W C -2.633 173.888 176.519 0.002 0.000 1.064 198 W CA -2.255 55.090 57.345 -0.000 0.000 1.236 198 W CB 1.759 31.215 29.460 -0.007 0.000 1.405 198 W HN -0.139 nan 8.180 nan 0.000 0.478 199 P HA -0.036 nan 4.420 nan 0.000 0.253 199 P C 1.474 178.521 177.300 -0.422 0.000 1.260 199 P CA 0.932 63.328 63.100 -1.174 0.000 0.800 199 P CB 0.348 31.274 31.700 -1.290 0.000 1.162 200 S N -0.945 114.632 115.700 -0.204 0.000 2.383 200 S HA -0.177 4.293 4.470 -0.000 0.000 0.229 200 S C 0.931 175.504 174.600 -0.046 0.000 1.030 200 S CA 0.917 59.058 58.200 -0.099 0.000 1.002 200 S CB -0.642 62.529 63.200 -0.047 0.000 0.829 200 S HN 0.253 nan 8.310 nan 0.000 0.467 201 Q N 0.532 120.336 119.800 0.006 0.000 2.297 201 Q HA 0.573 4.913 4.340 -0.000 0.000 0.269 201 Q C -0.993 175.084 176.000 0.129 0.000 1.051 201 Q CA -0.629 55.211 55.803 0.060 0.000 0.869 201 Q CB 1.806 30.592 28.738 0.081 0.000 1.346 201 Q HN 0.261 nan 8.270 nan 0.000 0.457 202 S N 1.088 116.869 115.700 0.135 0.000 2.489 202 S HA 0.437 4.907 4.470 -0.000 0.000 0.277 202 S C -0.669 174.078 174.600 0.246 0.000 1.230 202 S CA -0.448 57.864 58.200 0.187 0.000 1.053 202 S CB -0.021 63.252 63.200 0.123 0.000 0.955 202 S HN 0.403 nan 8.310 nan 0.000 0.488 203 I N 4.433 125.213 120.570 0.351 0.000 2.410 203 I HA 0.309 4.478 4.170 -0.000 0.000 0.286 203 I C 0.163 176.472 176.117 0.320 0.000 1.009 203 I CA -0.377 61.105 61.300 0.303 0.000 1.111 203 I CB 2.081 40.198 38.000 0.195 0.000 1.262 203 I HN 0.591 nan 8.210 nan 0.000 0.443 204 T N 4.689 119.406 114.554 0.272 0.000 2.829 204 T HA 0.342 4.692 4.350 -0.000 0.000 0.280 204 T C -0.548 174.171 174.700 0.033 0.000 0.999 204 T CA -0.567 61.632 62.100 0.165 0.000 0.983 204 T CB 1.356 70.275 68.868 0.084 0.000 0.968 204 T HN 0.674 nan 8.240 nan 0.000 0.446 205 c N 5.320 123.776 118.600 -0.241 0.000 2.499 205 c HA 0.592 5.162 4.570 -0.000 0.000 0.386 205 c C -0.037 173.807 174.090 -0.410 0.000 1.293 205 c CA -0.466 55.409 56.329 -0.757 0.000 1.884 205 c CB -1.823 40.177 42.510 -0.850 0.000 2.509 205 c HN 0.975 nan 8.230 nan 0.000 0.566 206 N N 3.802 122.258 118.700 -0.406 0.000 2.372 206 N HA 0.653 5.393 4.740 -0.000 0.000 0.285 206 N C -1.426 173.934 175.510 -0.249 0.000 1.008 206 N CA -0.569 52.337 53.050 -0.241 0.000 0.880 206 N CB 1.840 40.233 38.487 -0.157 0.000 1.239 206 N HN 0.438 nan 8.380 nan 0.000 0.484 207 V N 0.787 120.582 119.914 -0.198 0.000 2.577 207 V HA 0.816 4.936 4.120 -0.000 0.000 0.303 207 V C -0.637 175.373 176.094 -0.140 0.000 1.042 207 V CA -0.868 61.318 62.300 -0.190 0.000 0.872 207 V CB 1.552 33.250 31.823 -0.210 0.000 0.998 207 V HN 0.816 nan 8.190 nan 0.000 0.423 208 A N 2.865 125.608 122.820 -0.127 0.000 2.304 208 A HA 0.632 4.952 4.320 -0.000 0.000 0.314 208 A C -0.607 176.937 177.584 -0.067 0.000 1.187 208 A CA -0.477 51.507 52.037 -0.088 0.000 0.810 208 A CB 0.534 19.485 19.000 -0.082 0.000 1.183 208 A HN 1.000 nan 8.150 nan 0.000 0.487 209 H N 5.114 124.083 119.070 -0.168 0.000 2.700 209 H HA 0.282 4.838 4.556 -0.000 0.000 0.269 209 H C -2.136 173.128 175.328 -0.106 0.000 1.222 209 H CA -2.077 53.868 56.048 -0.173 0.000 1.254 209 H CB 1.289 30.947 29.762 -0.173 0.000 1.413 209 H HN 0.382 nan 8.280 nan 0.000 0.507 210 P HA -0.094 nan 4.420 nan 0.000 0.218 210 P C 1.339 178.465 177.300 -0.290 0.000 1.149 210 P CA 1.257 64.231 63.100 -0.211 0.000 0.817 210 P CB 0.238 31.851 31.700 -0.146 0.000 0.785 211 A N 0.153 122.687 122.820 -0.477 0.000 1.972 211 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 211 A C 2.123 179.515 177.584 -0.320 0.000 1.169 211 A CA 2.155 53.960 52.037 -0.386 0.000 0.635 211 A CB -1.286 17.478 19.000 -0.393 0.000 0.810 211 A HN 0.352 nan 8.150 nan 0.000 0.446 212 S N -2.046 113.392 115.700 -0.437 0.000 2.554 212 S HA 0.269 4.739 4.470 -0.000 0.000 0.226 212 S C 0.491 175.039 174.600 -0.088 0.000 0.980 212 S CA 0.723 58.835 58.200 -0.147 0.000 0.939 212 S CB -0.347 62.879 63.200 0.044 0.000 0.832 212 S HN 0.804 nan 8.310 nan 0.000 0.486 213 S N 1.306 116.928 115.700 -0.131 0.000 3.614 213 S HA -0.142 4.328 4.470 -0.000 0.000 0.360 213 S C 0.288 174.861 174.600 -0.045 0.000 1.023 213 S CA 1.003 59.155 58.200 -0.079 0.000 1.114 213 S CB -2.675 60.492 63.200 -0.055 0.000 0.907 213 S HN 1.163 nan 8.310 nan 0.000 0.470 214 T N -0.969 113.565 114.554 -0.033 0.000 2.855 214 T HA 0.688 5.038 4.350 -0.000 0.000 0.281 214 T C -0.767 173.917 174.700 -0.026 0.000 1.007 214 T CA -0.773 61.322 62.100 -0.009 0.000 1.009 214 T CB 1.529 70.413 68.868 0.026 0.000 0.983 214 T HN 0.265 nan 8.240 nan 0.000 0.455 215 K N 2.577 122.956 120.400 -0.035 0.000 2.426 215 K HA 0.680 5.000 4.320 -0.000 0.000 0.254 215 K C -1.367 175.201 176.600 -0.053 0.000 0.936 215 K CA -0.822 55.435 56.287 -0.050 0.000 0.801 215 K CB 2.454 34.926 32.500 -0.047 0.000 1.139 215 K HN 0.509 nan 8.250 nan 0.000 0.424 216 V N 2.219 122.089 119.914 -0.074 0.000 2.680 216 V HA 0.407 4.526 4.120 -0.000 0.000 0.309 216 V C -0.944 175.095 176.094 -0.091 0.000 1.052 216 V CA -0.912 61.341 62.300 -0.079 0.000 0.908 216 V CB 2.121 33.884 31.823 -0.100 0.000 1.001 216 V HN 0.705 nan 8.190 nan 0.000 0.431 217 D N 2.653 123.011 120.400 -0.071 0.000 2.505 217 D HA 0.617 5.257 4.640 -0.000 0.000 0.249 217 D C -0.695 175.574 176.300 -0.052 0.000 1.082 217 D CA -0.581 53.377 54.000 -0.070 0.000 0.839 217 D CB 2.376 43.152 40.800 -0.041 0.000 1.317 217 D HN 0.331 nan 8.370 nan 0.000 0.497 218 K N 1.269 121.632 120.400 -0.062 0.000 2.640 218 K HA 0.250 4.570 4.320 -0.000 0.000 0.245 218 K C -0.747 175.870 176.600 0.028 0.000 0.962 218 K CA -0.614 55.660 56.287 -0.021 0.000 0.896 218 K CB 1.551 34.023 32.500 -0.047 0.000 1.147 218 K HN 0.112 nan 8.250 nan 0.000 0.445 219 K N 4.255 124.701 120.400 0.076 0.000 2.276 219 K HA 0.268 4.588 4.320 -0.000 0.000 0.283 219 K C -0.232 176.484 176.600 0.193 0.000 1.044 219 K CA -0.528 55.844 56.287 0.140 0.000 0.944 219 K CB 0.531 33.108 32.500 0.128 0.000 1.012 219 K HN 0.447 nan 8.250 nan 0.000 0.472 220 I N 4.022 124.757 120.570 0.275 0.000 2.363 220 I HA 0.146 4.316 4.170 -0.000 0.000 0.292 220 I C -0.027 176.380 176.117 0.482 0.000 1.075 220 I CA -0.070 61.413 61.300 0.305 0.000 1.333 220 I CB 0.389 38.487 38.000 0.163 0.000 1.415 220 I HN 0.654 nan 8.210 nan 0.000 0.502 221 E N 7.978 128.392 120.200 0.357 0.000 2.179 221 E HA 0.480 4.830 4.350 -0.000 0.000 0.275 221 E C -2.355 174.446 176.600 0.334 0.000 0.945 221 E CA -1.728 54.855 56.400 0.306 0.000 0.792 221 E CB 1.235 31.036 29.700 0.169 0.000 1.125 221 E HN 0.324 nan 8.360 nan 0.000 0.397 222 P HA 0.009 nan 4.420 nan 0.000 0.265 222 P C -0.731 176.651 177.300 0.137 0.000 1.193 222 P CA 0.200 63.413 63.100 0.189 0.000 0.765 222 P CB 0.486 32.154 31.700 -0.054 0.000 0.823 223 R N 1.657 122.243 120.500 0.144 0.000 2.590 223 R HA 0.336 4.676 4.340 -0.000 0.000 0.274 223 R C 1.233 177.570 176.300 0.061 0.000 1.061 223 R CA -0.001 56.157 56.100 0.097 0.000 1.081 223 R CB 0.291 30.645 30.300 0.090 0.000 0.984 223 R HN 0.595 nan 8.270 nan 0.000 0.448 224 G N 2.220 111.049 108.800 0.048 0.000 2.588 224 G HA2 0.131 4.091 3.960 -0.000 0.000 0.278 224 G HA3 0.131 4.091 3.960 -0.000 0.000 0.278 224 G C -1.370 173.547 174.900 0.029 0.000 1.307 224 G CA -0.876 44.244 45.100 0.032 0.000 1.016 224 G HN 0.465 nan 8.290 nan 0.000 0.503 225 P HA 0.132 nan 4.420 nan 0.000 0.234 225 P C 0.812 178.122 177.300 0.016 0.000 1.175 225 P CA 0.526 63.637 63.100 0.018 0.000 0.801 225 P CB 0.365 32.073 31.700 0.013 0.000 0.891 226 T N 0.000 114.563 114.554 0.016 0.000 3.816 226 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 226 T CA 0.000 62.108 62.100 0.013 0.000 1.349 226 T CB 0.000 68.875 68.868 0.012 0.000 0.612 226 T HN 0.000 nan 8.240 nan 0.000 0.658