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 1cmv_1_B DATA FIRST_RESID 11 DATA SEQUENCE VAPVYVGGFL ARYDQSPDEA ELLLPRDVVE HWLHAXXXXX XXXXXALPLN DATA SEQUENCE INHDDTAVVG HVAAMQSVRD GLFCLGCVTS PRFLEIVRRA SEKSELVSRG DATA SEQUENCE PVSPLQPDKV VEFLSGSYAG LSLSXXXXXX XXXXXXXXXX XXXXXKHVAL DATA SEQUENCE CSVGRRRGTL AVYGRDPEWV TQRFPDLTAA DRDGLRAQWQ RXXXXXXXXX DATA SEQUENCE GDPFRSDSYG LLGNSVDALY IRERLPKLRY DKQLVGVTER ESYVKA 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 11 V HA 0.000 nan 4.120 nan 0.000 0.244 11 V C 0.000 176.049 176.094 -0.074 0.000 1.182 11 V CA 0.000 62.241 62.300 -0.098 0.000 1.235 11 V CB 0.000 31.765 31.823 -0.096 0.000 1.184 12 A N 2.308 125.086 122.820 -0.071 0.000 2.586 12 A HA 0.065 nan 4.320 nan 0.000 0.347 12 A C -3.068 174.469 177.584 -0.079 0.000 0.785 12 A CA -0.758 51.246 52.037 -0.055 0.000 0.574 12 A CB 0.232 19.210 19.000 -0.038 0.000 1.568 12 A HN -0.154 7.948 8.150 -0.080 0.000 0.382 13 P HA -0.014 nan 4.420 nan 0.000 0.266 13 P C -1.212 175.932 177.300 -0.261 0.000 1.193 13 P CA 0.014 62.992 63.100 -0.204 0.000 0.770 13 P CB 0.156 31.702 31.700 -0.257 0.000 0.836 14 V N 0.919 120.646 119.914 -0.312 0.000 2.680 14 V HA 0.596 nan 4.120 nan 0.000 0.309 14 V C -1.151 174.718 176.094 -0.374 0.000 1.052 14 V CA -0.638 61.550 62.300 -0.188 0.000 0.908 14 V CB 2.919 34.739 31.823 -0.005 0.000 1.001 14 V HN -0.116 7.894 8.190 -0.299 0.000 0.431 15 Y N 3.900 124.228 120.300 0.048 0.000 2.420 15 Y HA 0.554 nan 4.550 nan 0.000 0.334 15 Y C -1.150 174.750 175.900 -0.000 0.000 1.094 15 Y CA -1.247 56.842 58.100 -0.020 0.000 1.126 15 Y CB 2.453 40.867 38.460 -0.078 0.000 1.217 15 Y HN 0.818 9.222 8.280 0.207 0.000 0.462 16 V N -0.414 119.504 119.914 0.006 0.000 2.588 16 V HA 0.744 nan 4.120 nan 0.000 0.304 16 V C -1.466 174.509 176.094 -0.199 0.000 1.042 16 V CA -1.923 60.230 62.300 -0.245 0.000 0.877 16 V CB 1.827 33.406 31.823 -0.406 0.000 0.996 16 V HN 0.532 8.726 8.190 0.007 0.000 0.425 17 G N 2.884 111.565 108.800 -0.197 0.000 2.619 17 G HA2 0.910 nan 3.960 nan 0.000 0.296 17 G HA3 0.910 nan 3.960 nan 0.000 0.296 17 G C -2.599 172.023 174.900 -0.463 0.000 1.334 17 G CA -1.361 43.517 45.100 -0.371 0.000 0.934 17 G HN 0.623 8.826 8.290 -0.146 0.000 0.476 18 G N -1.557 106.531 108.800 -1.186 0.000 2.321 18 G HA2 0.257 nan 3.960 nan 0.000 0.298 18 G HA3 0.257 nan 3.960 nan 0.000 0.298 18 G C -2.510 171.794 174.900 -0.992 0.000 1.385 18 G CA 0.532 45.108 45.100 -0.873 0.000 0.856 18 G HN -0.033 7.231 8.290 -1.711 0.000 0.584 19 F N -0.265 119.448 119.950 -0.395 0.000 2.456 19 F HA 0.121 nan 4.527 nan 0.000 0.358 19 F C -0.157 175.525 175.800 -0.196 0.000 1.095 19 F CA 1.503 59.355 58.000 -0.246 0.000 1.216 19 F CB 0.709 39.641 39.000 -0.113 0.000 1.125 19 F HN 0.232 8.625 8.300 0.155 0.000 0.549 20 L N 2.502 123.698 121.223 -0.044 0.000 2.446 20 L HA 0.041 nan 4.340 nan 0.000 0.219 20 L C -1.327 175.536 176.870 -0.012 0.000 1.116 20 L CA -0.400 54.412 54.840 -0.047 0.000 0.844 20 L CB 0.402 42.413 42.059 -0.080 0.000 0.970 20 L HN 0.352 8.527 8.230 -0.090 0.000 0.457 21 A N -4.958 117.863 122.820 0.001 0.000 2.605 21 A HA 0.252 nan 4.320 nan 0.000 0.294 21 A C -2.420 175.071 177.584 -0.156 0.000 1.062 21 A CA -0.229 51.769 52.037 -0.064 0.000 0.682 21 A CB 2.346 21.294 19.000 -0.086 0.000 1.278 21 A HN -0.939 7.203 8.150 0.065 0.047 0.410 22 R N 0.541 120.923 120.500 -0.197 0.000 2.439 22 R HA 0.405 nan 4.340 nan 0.000 0.310 22 R C 0.897 177.095 176.300 -0.170 0.000 0.955 22 R CA -1.801 54.119 56.100 -0.301 0.000 0.853 22 R CB 2.534 32.676 30.300 -0.263 0.000 1.171 22 R HN 0.395 8.598 8.270 -0.111 0.000 0.449 23 Y N 4.944 125.222 120.300 -0.037 0.000 2.421 23 Y HA -0.285 nan 4.550 nan 0.000 0.292 23 Y C 0.837 176.721 175.900 -0.026 0.000 1.136 23 Y CA 1.535 59.623 58.100 -0.020 0.000 1.255 23 Y CB -0.240 38.217 38.460 -0.005 0.000 0.991 23 Y HN 0.623 8.514 8.280 -0.435 0.128 0.552 24 D N -4.063 116.383 120.400 0.077 0.000 2.340 24 D HA -0.080 nan 4.640 nan 0.000 0.220 24 D C 0.016 176.334 176.300 0.030 0.000 1.039 24 D CA 0.285 54.308 54.000 0.038 0.000 0.866 24 D CB -0.333 40.465 40.800 -0.003 0.000 0.913 24 D HN 0.141 8.466 8.370 0.011 0.052 0.523 25 Q N 0.502 120.322 119.800 0.032 0.000 2.368 25 Q HA 0.245 nan 4.340 nan 0.000 0.263 25 Q C -0.806 175.222 176.000 0.047 0.000 1.009 25 Q CA -1.130 54.700 55.803 0.045 0.000 0.818 25 Q CB 1.124 29.887 28.738 0.042 0.000 1.239 25 Q HN -0.758 7.457 8.270 0.034 0.075 0.464 26 S N 6.259 121.984 115.700 0.042 0.000 2.438 26 S HA 0.366 nan 4.470 nan 0.000 0.293 26 S C -1.865 172.749 174.600 0.024 0.000 1.141 26 S CA -1.724 56.495 58.200 0.032 0.000 1.080 26 S CB 0.579 63.794 63.200 0.025 0.000 0.978 26 S HN 0.178 8.514 8.310 0.043 0.000 0.479 27 P HA 0.219 nan 4.420 nan 0.000 0.290 27 P C -1.518 175.785 177.300 0.005 0.000 1.275 27 P CA -0.441 62.666 63.100 0.012 0.000 0.841 27 P CB 1.202 32.909 31.700 0.012 0.000 1.042 28 D N 0.399 120.799 120.400 0.000 0.000 2.224 28 D HA -0.137 nan 4.640 nan 0.000 0.205 28 D C -0.331 175.968 176.300 -0.002 0.000 0.965 28 D CA 1.819 55.817 54.000 -0.002 0.000 0.852 28 D CB 0.091 40.887 40.800 -0.007 0.000 0.947 28 D HN 0.213 8.582 8.370 -0.002 0.000 0.494 29 E N -0.622 119.578 120.200 -0.001 0.000 2.130 29 E HA 0.117 nan 4.350 nan 0.000 0.284 29 E C -0.138 176.461 176.600 -0.003 0.000 1.018 29 E CA -0.875 55.524 56.400 -0.002 0.000 0.817 29 E CB -0.383 29.316 29.700 -0.002 0.000 1.078 29 E HN -0.114 8.217 8.360 -0.000 0.030 0.396 30 A N 7.609 130.426 122.820 -0.004 0.000 1.940 30 A HA -0.311 nan 4.320 nan 0.000 0.219 30 A C 1.293 178.871 177.584 -0.011 0.000 1.176 30 A CA 3.057 55.091 52.037 -0.005 0.000 0.631 30 A CB -0.575 18.422 19.000 -0.004 0.000 0.814 30 A HN 0.690 8.839 8.150 -0.003 0.000 0.446 31 E N -1.573 118.619 120.200 -0.012 0.000 2.338 31 E HA -0.227 nan 4.350 nan 0.000 0.197 31 E C 0.719 177.303 176.600 -0.025 0.000 1.007 31 E CA 2.073 58.461 56.400 -0.020 0.000 0.849 31 E CB -1.242 28.446 29.700 -0.020 0.000 0.774 31 E HN 0.448 8.785 8.360 -0.010 0.017 0.506 32 L N -2.912 118.301 121.223 -0.016 0.000 2.554 32 L HA -0.016 nan 4.340 nan 0.000 0.226 32 L C 0.044 176.906 176.870 -0.013 0.000 1.137 32 L CA -0.317 54.515 54.840 -0.013 0.000 0.863 32 L CB 0.083 42.142 42.059 -0.001 0.000 0.985 32 L HN -0.601 7.469 8.230 -0.011 0.154 0.451 33 L N 0.354 121.568 121.223 -0.014 0.000 2.462 33 L HA -0.090 nan 4.340 nan 0.000 0.272 33 L C -0.893 175.960 176.870 -0.028 0.000 1.166 33 L CA 0.884 55.718 54.840 -0.010 0.000 0.880 33 L CB -0.368 41.685 42.059 -0.010 0.000 1.142 33 L HN -0.460 7.564 8.230 -0.016 0.196 0.473 34 L N 7.995 129.214 121.223 -0.007 0.000 2.480 34 L HA 0.358 nan 4.340 nan 0.000 0.253 34 L C -2.216 174.683 176.870 0.049 0.000 1.324 34 L CA -2.864 51.964 54.840 -0.021 0.000 0.916 34 L CB 1.291 43.342 42.059 -0.013 0.000 1.160 34 L HN 0.029 8.273 8.230 0.023 0.000 0.503 35 P HA 0.156 nan 4.420 nan 0.000 0.271 35 P C 0.234 177.488 177.300 -0.077 0.000 1.216 35 P CA -0.654 62.431 63.100 -0.024 0.000 0.776 35 P CB 0.870 32.542 31.700 -0.047 0.000 0.881 36 R N 3.828 124.153 120.500 -0.291 0.000 2.113 36 R HA -0.510 nan 4.340 nan 0.000 0.244 36 R C 1.286 177.453 176.300 -0.222 0.000 1.142 36 R CA 4.200 59.968 56.100 -0.554 0.000 0.953 36 R CB -0.335 29.400 30.300 -0.942 0.000 0.860 36 R HN 0.673 8.747 8.270 -0.326 0.000 0.438 37 D N -4.058 116.251 120.400 -0.152 0.000 2.116 37 D HA -0.262 nan 4.640 nan 0.000 0.193 37 D C 2.354 178.655 176.300 0.002 0.000 0.998 37 D CA 3.059 57.025 54.000 -0.056 0.000 0.836 37 D CB -1.201 39.582 40.800 -0.029 0.000 0.951 37 D HN 0.429 8.689 8.370 -0.173 0.005 0.449 38 V N 0.880 120.769 119.914 -0.041 0.000 2.255 38 V HA -0.320 nan 4.120 nan 0.000 0.247 38 V C 2.269 178.226 176.094 -0.229 0.000 1.051 38 V CA 3.202 65.438 62.300 -0.107 0.000 1.018 38 V CB -0.597 31.099 31.823 -0.212 0.000 0.641 38 V HN -0.801 7.252 8.190 -0.068 0.096 0.445 39 V N -0.567 119.241 119.914 -0.177 0.000 2.214 39 V HA -0.512 nan 4.120 nan 0.000 0.244 39 V C 1.967 178.037 176.094 -0.039 0.000 1.045 39 V CA 4.386 66.615 62.300 -0.119 0.000 0.993 39 V CB -1.180 30.677 31.823 0.056 0.000 0.633 39 V HN 0.047 8.163 8.190 -0.123 0.000 0.449 40 E N -1.784 118.378 120.200 -0.064 0.000 2.172 40 E HA -0.501 nan 4.350 nan 0.000 0.213 40 E C 1.700 177.996 176.600 -0.506 0.000 1.051 40 E CA 2.978 59.233 56.400 -0.242 0.000 0.860 40 E CB -0.535 29.064 29.700 -0.168 0.000 0.755 40 E HN 0.119 8.452 8.360 -0.045 0.000 0.462 41 H N -1.338 117.592 119.070 -0.233 0.000 2.280 41 H HA -0.248 nan 4.556 nan 0.000 0.294 41 H C 1.917 177.305 175.328 0.099 0.000 1.064 41 H CA 2.571 58.599 56.048 -0.033 0.000 1.208 41 H CB -0.116 29.791 29.762 0.241 0.000 1.365 41 H HN -0.478 7.836 8.280 0.073 0.010 0.511 42 W N -1.748 119.422 121.300 -0.217 0.000 2.308 42 W HA -0.267 nan 4.660 nan 0.000 0.301 42 W C 2.038 178.537 176.519 -0.033 0.000 1.220 42 W CA 2.517 59.727 57.345 -0.224 0.000 1.240 42 W CB -0.740 28.569 29.460 -0.252 0.000 1.142 42 W HN -0.514 8.013 8.180 0.579 0.000 0.521 43 L N -5.757 115.573 121.223 0.178 0.000 2.693 43 L HA -0.118 nan 4.340 nan 0.000 0.242 43 L C 0.594 177.652 176.870 0.314 0.000 1.157 43 L CA 0.883 55.820 54.840 0.162 0.000 0.929 43 L CB -1.136 40.988 42.059 0.109 0.000 1.103 43 L HN -0.534 7.675 8.230 0.129 0.099 0.430 44 H N -5.775 113.404 119.070 0.181 0.000 3.734 44 H HA 0.111 nan 4.556 nan 0.000 0.253 44 H C -0.911 174.489 175.328 0.121 0.000 1.072 44 H CA -0.192 55.936 56.048 0.133 0.000 1.147 44 H CB 3.639 33.480 29.762 0.132 0.000 1.495 44 H HN 0.106 8.329 8.280 0.269 0.218 0.588 57 L N 2.748 124.039 121.223 0.113 0.000 2.456 57 L HA 0.207 nan 4.340 nan 0.000 0.272 57 L C -1.273 175.669 176.870 0.121 0.000 1.189 57 L CA -1.928 52.978 54.840 0.111 0.000 0.846 57 L CB 0.090 42.211 42.059 0.102 0.000 1.111 57 L HN -0.093 8.206 8.230 0.115 0.000 0.475 58 P HA 0.204 nan 4.420 nan 0.000 0.274 58 P C -2.158 175.173 177.300 0.052 0.000 1.231 58 P CA -0.677 62.472 63.100 0.082 0.000 0.790 58 P CB 0.719 32.451 31.700 0.053 0.000 0.951 59 L N 1.741 122.959 121.223 -0.009 0.000 2.280 59 L HA 0.496 nan 4.340 nan 0.000 0.287 59 L C -2.130 174.659 176.870 -0.136 0.000 1.023 59 L CA -1.279 53.518 54.840 -0.071 0.000 0.819 59 L CB 1.871 43.858 42.059 -0.120 0.000 1.212 59 L HN 0.335 8.461 8.230 -0.005 0.101 0.420 60 N N 5.688 124.287 118.700 -0.169 0.000 2.577 60 N HA 0.671 nan 4.740 nan 0.000 0.285 60 N C -1.781 173.565 175.510 -0.274 0.000 1.309 60 N CA -1.835 51.080 53.050 -0.225 0.000 0.798 60 N CB 3.240 41.582 38.487 -0.241 0.000 1.463 60 N HN 0.258 8.558 8.380 -0.134 0.000 0.518 61 I N -0.735 119.676 120.570 -0.265 0.000 2.304 61 I HA 0.150 nan 4.170 nan 0.000 0.291 61 I C 0.400 176.433 176.117 -0.140 0.000 1.018 61 I CA -1.606 59.532 61.300 -0.269 0.000 1.260 61 I CB -1.565 36.282 38.000 -0.254 0.000 1.390 61 I HN 0.329 8.315 8.210 -0.206 0.100 0.475 62 N N 9.796 128.416 118.700 -0.134 0.000 2.721 62 N HA -0.478 nan 4.740 nan 0.000 0.249 62 N C -1.027 174.470 175.510 -0.023 0.000 1.072 62 N CA 1.895 54.912 53.050 -0.056 0.000 0.710 62 N CB -1.043 37.506 38.487 0.102 0.000 0.993 62 N HN 1.123 9.304 8.380 -0.168 0.099 0.547 63 H N -9.435 109.631 119.070 -0.006 0.000 3.109 63 H HA -0.357 nan 4.556 nan 0.000 0.245 63 H C -1.411 173.845 175.328 -0.120 0.000 1.187 63 H CA 1.266 57.282 56.048 -0.052 0.000 1.136 63 H CB -1.685 28.141 29.762 0.107 0.000 1.243 63 H HN -0.029 8.181 8.280 -0.404 -0.172 0.328 64 D N 0.060 120.428 120.400 -0.053 0.000 2.313 64 D HA 0.115 nan 4.640 nan 0.000 0.239 64 D C 0.477 176.708 176.300 -0.116 0.000 1.142 64 D CA -0.977 52.991 54.000 -0.054 0.000 0.847 64 D CB 0.650 41.431 40.800 -0.033 0.000 1.082 64 D HN -0.478 7.684 8.370 -0.084 0.157 0.480 65 D N 6.510 126.849 120.400 -0.102 0.000 2.384 65 D HA -0.154 nan 4.640 nan 0.000 0.222 65 D C 0.771 177.015 176.300 -0.094 0.000 0.976 65 D CA 2.216 56.153 54.000 -0.105 0.000 0.915 65 D CB 0.045 40.807 40.800 -0.062 0.000 0.896 65 D HN 0.503 8.832 8.370 -0.068 0.000 0.523 66 T N -7.307 107.182 114.554 -0.109 0.000 3.060 66 T HA 0.152 nan 4.350 nan 0.000 0.249 66 T C -0.239 174.314 174.700 -0.245 0.000 1.079 66 T CA 0.286 62.297 62.100 -0.149 0.000 1.013 66 T CB 0.807 69.588 68.868 -0.144 0.000 0.975 66 T HN -0.411 8.001 8.240 -0.102 -0.233 0.518 67 A N 2.014 124.726 122.820 -0.179 0.000 3.213 67 A HA 0.465 nan 4.320 nan 0.000 0.308 67 A C -1.912 175.689 177.584 0.029 0.000 1.177 67 A CA -1.011 50.959 52.037 -0.111 0.000 1.010 67 A CB 0.249 19.231 19.000 -0.030 0.000 1.092 67 A HN -0.045 7.843 8.150 -0.135 0.181 0.583 68 V N 1.684 121.615 119.914 0.027 0.000 2.488 68 V HA 0.140 nan 4.120 nan 0.000 0.277 68 V C 0.092 176.186 176.094 -0.001 0.000 1.046 68 V CA 1.311 63.597 62.300 -0.022 0.000 0.986 68 V CB -0.183 31.631 31.823 -0.016 0.000 0.989 68 V HN -0.102 8.037 8.190 0.005 0.054 0.475 69 V N 0.317 120.116 119.914 -0.191 0.000 3.528 69 V HA 0.665 nan 4.120 nan 0.000 0.294 69 V C -0.906 175.072 176.094 -0.193 0.000 1.404 69 V CA -1.372 60.732 62.300 -0.328 0.000 1.065 69 V CB 0.791 32.130 31.823 -0.807 0.000 0.904 69 V HN 0.948 8.898 8.190 -0.223 0.107 0.435 70 G N -0.336 108.393 108.800 -0.117 0.000 2.452 70 G HA2 0.338 nan 3.960 nan 0.000 0.224 70 G HA3 0.338 nan 3.960 nan 0.000 0.224 70 G C -3.197 171.694 174.900 -0.013 0.000 1.208 70 G CA 1.067 46.118 45.100 -0.081 0.000 0.946 70 G HN -0.612 7.619 8.290 -0.098 0.000 0.481 71 H N -3.699 115.350 119.070 -0.035 0.000 3.008 71 H HA 0.740 nan 4.556 nan 0.000 0.354 71 H C -1.407 173.923 175.328 0.003 0.000 1.252 71 H CA -2.088 53.956 56.048 -0.006 0.000 1.117 71 H CB 2.535 32.306 29.762 0.015 0.000 1.857 71 H HN -0.223 7.735 8.280 -0.537 0.000 0.547 72 V N -0.663 119.300 119.914 0.083 0.000 2.583 72 V HA -0.036 nan 4.120 nan 0.000 0.287 72 V C -1.043 175.178 176.094 0.212 0.000 1.051 72 V CA 0.370 62.698 62.300 0.047 0.000 1.010 72 V CB -0.769 31.089 31.823 0.058 0.000 0.988 72 V HN 0.349 8.633 8.190 0.157 0.000 0.478 73 A N 7.365 130.277 122.820 0.153 0.000 1.942 73 A HA 0.268 nan 4.320 nan 0.000 0.209 73 A C -1.069 176.669 177.584 0.256 0.000 1.214 73 A CA 1.088 53.300 52.037 0.291 0.000 0.686 73 A CB 1.698 20.871 19.000 0.288 0.000 0.871 73 A HN 0.872 8.932 8.150 0.047 0.117 0.460 74 A N -2.017 120.926 122.820 0.204 0.000 2.455 74 A HA 0.343 nan 4.320 nan 0.000 0.300 74 A C -2.669 174.994 177.584 0.131 0.000 1.040 74 A CA -0.695 51.461 52.037 0.198 0.000 0.697 74 A CB 2.827 22.003 19.000 0.293 0.000 1.265 74 A HN -0.212 8.029 8.150 0.152 0.000 0.407 75 M N 1.691 121.359 119.600 0.114 0.000 2.151 75 M HA 0.365 nan 4.480 nan 0.000 0.290 75 M C -2.079 174.279 176.300 0.097 0.000 0.965 75 M CA -0.150 55.200 55.300 0.084 0.000 0.930 75 M CB 3.138 35.779 32.600 0.068 0.000 1.560 75 M HN -0.102 8.466 8.290 0.119 -0.207 0.438 76 Q N 5.502 125.364 119.800 0.102 0.000 2.321 76 Q HA 0.352 nan 4.340 nan 0.000 0.270 76 Q C -1.934 174.126 176.000 0.101 0.000 1.032 76 Q CA -1.201 54.656 55.803 0.089 0.000 0.784 76 Q CB 3.808 32.576 28.738 0.050 0.000 1.264 76 Q HN 0.968 9.193 8.270 0.112 0.113 0.448 77 S N 6.926 122.704 115.700 0.130 0.000 2.485 77 S HA 0.337 nan 4.470 nan 0.000 0.312 77 S C -0.189 174.532 174.600 0.200 0.000 1.102 77 S CA -0.059 58.258 58.200 0.195 0.000 1.066 77 S CB -0.233 63.091 63.200 0.206 0.000 1.102 77 S HN 0.323 8.709 8.310 0.127 0.000 0.519 78 V N 1.000 121.036 119.914 0.203 0.000 3.613 78 V HA 0.408 nan 4.120 nan 0.000 0.283 78 V C 0.426 176.677 176.094 0.261 0.000 1.052 78 V CA -3.026 59.379 62.300 0.175 0.000 0.937 78 V CB 0.779 32.664 31.823 0.104 0.000 1.241 78 V HN 0.440 8.748 8.190 0.197 0.000 0.429 79 R N 0.772 121.386 120.500 0.191 0.000 2.070 79 R HA -0.290 nan 4.340 nan 0.000 0.233 79 R C 0.791 177.249 176.300 0.262 0.000 1.137 79 R CA 3.179 59.392 56.100 0.188 0.000 0.945 79 R CB 0.044 30.408 30.300 0.107 0.000 0.845 79 R HN 0.573 8.926 8.270 0.138 0.000 0.430 80 D N -4.379 116.129 120.400 0.180 0.000 2.339 80 D HA 0.111 nan 4.640 nan 0.000 0.217 80 D C -0.699 175.501 176.300 -0.167 0.000 1.050 80 D CA 0.628 54.653 54.000 0.041 0.000 0.856 80 D CB 0.668 41.391 40.800 -0.129 0.000 0.922 80 D HN 0.087 8.564 8.370 0.178 0.000 0.518 81 G N -3.025 105.673 108.800 -0.170 0.000 2.341 81 G HA2 -0.087 nan 3.960 nan 0.000 0.293 81 G HA3 -0.087 nan 3.960 nan 0.000 0.293 81 G C -3.218 171.555 174.900 -0.212 0.000 1.298 81 G CA -0.130 44.496 45.100 -0.790 0.000 0.868 81 G HN -0.980 7.357 8.290 0.160 0.049 0.540 82 L N 0.206 121.311 121.223 -0.196 0.000 2.261 82 L HA 0.744 nan 4.340 nan 0.000 0.289 82 L C -2.122 174.734 176.870 -0.023 0.000 1.059 82 L CA -1.462 53.376 54.840 -0.003 0.000 0.816 82 L CB 1.026 43.078 42.059 -0.012 0.000 1.191 82 L HN -0.320 7.703 8.230 -0.344 0.000 0.431 83 F N 9.415 129.184 119.950 -0.302 0.000 2.422 83 F HA 0.774 nan 4.527 nan 0.000 0.333 83 F C -2.069 173.530 175.800 -0.335 0.000 1.095 83 F CA -1.760 55.886 58.000 -0.591 0.000 1.038 83 F CB 3.559 42.056 39.000 -0.839 0.000 1.156 83 F HN 0.786 9.123 8.300 0.062 0.000 0.483 84 C N 5.614 124.472 119.300 -0.736 0.000 2.994 84 C HA 0.977 nan 4.460 nan 0.000 0.305 84 C C -2.760 171.918 174.990 -0.519 0.000 1.251 84 C CA -3.169 55.617 59.018 -0.386 0.000 1.478 84 C CB 4.120 31.711 27.740 -0.249 0.000 1.922 84 C HN 0.616 7.984 8.230 -1.436 0.000 0.472 85 L N 1.432 122.555 121.223 -0.166 0.000 2.410 85 L HA 0.953 nan 4.340 nan 0.000 0.270 85 L C -1.908 174.935 176.870 -0.046 0.000 0.983 85 L CA -1.047 53.739 54.840 -0.092 0.000 0.822 85 L CB 3.834 45.947 42.059 0.090 0.000 1.285 85 L HN 0.807 9.006 8.230 -0.051 0.000 0.409 86 G N 3.044 111.794 108.800 -0.084 0.000 2.733 86 G HA2 0.653 nan 3.960 nan 0.000 0.288 86 G HA3 0.653 nan 3.960 nan 0.000 0.288 86 G C -2.812 171.986 174.900 -0.169 0.000 1.373 86 G CA -0.787 44.230 45.100 -0.138 0.000 0.895 86 G HN 0.890 9.120 8.290 -0.100 0.000 0.479 87 C N -2.351 116.723 119.300 -0.376 0.000 2.482 87 C HA 0.880 nan 4.460 nan 0.000 0.317 87 C C -0.837 173.931 174.990 -0.370 0.000 1.197 87 C CA -2.334 56.417 59.018 -0.444 0.000 1.432 87 C CB 1.884 29.274 27.740 -0.583 0.000 2.062 87 C HN 0.331 8.218 8.230 -0.572 0.000 0.471 88 V N 4.826 124.576 119.914 -0.273 0.000 2.368 88 V HA 0.417 nan 4.120 nan 0.000 0.266 88 V C 0.500 176.504 176.094 -0.151 0.000 1.045 88 V CA 0.149 62.352 62.300 -0.162 0.000 0.899 88 V CB -0.523 31.278 31.823 -0.036 0.000 1.006 88 V HN 0.869 8.880 8.190 -0.297 0.000 0.470 89 T N 4.125 118.612 114.554 -0.112 0.000 3.038 89 T HA 0.144 nan 4.350 nan 0.000 0.244 89 T C 0.609 175.288 174.700 -0.036 0.000 1.016 89 T CA 0.640 62.699 62.100 -0.067 0.000 1.098 89 T CB 0.871 69.729 68.868 -0.016 0.000 0.954 89 T HN 0.600 8.773 8.240 -0.112 0.000 0.469 90 S N 4.272 119.952 115.700 -0.034 0.000 2.998 90 S HA -0.065 nan 4.470 nan 0.000 0.348 90 S C -0.542 174.043 174.600 -0.025 0.000 1.210 90 S CA -1.465 56.723 58.200 -0.021 0.000 1.118 90 S CB 0.581 63.740 63.200 -0.069 0.000 0.832 90 S HN -0.657 7.619 8.310 -0.056 0.000 0.516 91 P HA -0.196 nan 4.420 nan 0.000 0.215 91 P C 0.906 178.174 177.300 -0.054 0.000 1.157 91 P CA 2.125 65.203 63.100 -0.036 0.000 0.859 91 P CB 0.196 31.888 31.700 -0.014 0.000 0.786 92 R N -1.910 118.582 120.500 -0.013 0.000 2.097 92 R HA -0.354 nan 4.340 nan 0.000 0.236 92 R C 1.921 178.150 176.300 -0.118 0.000 1.135 92 R CA 3.578 59.685 56.100 0.012 0.000 0.934 92 R CB -0.030 30.379 30.300 0.182 0.000 0.846 92 R HN -0.497 8.053 8.270 0.020 -0.268 0.431 93 F N -0.290 119.344 119.950 -0.527 0.000 2.126 93 F HA -0.305 nan 4.527 nan 0.000 0.299 93 F C 1.614 177.169 175.800 -0.409 0.000 1.096 93 F CA 3.180 60.694 58.000 -0.810 0.000 1.255 93 F CB 0.075 38.354 39.000 -1.202 0.000 0.997 93 F HN -0.596 7.561 8.300 -0.239 0.000 0.479 94 L N -2.853 118.163 121.223 -0.346 0.000 2.291 94 L HA -0.367 nan 4.340 nan 0.000 0.214 94 L C 2.425 179.094 176.870 -0.334 0.000 1.120 94 L CA 2.705 57.329 54.840 -0.361 0.000 0.799 94 L CB -0.543 41.413 42.059 -0.171 0.000 0.925 94 L HN -0.191 7.944 8.230 -0.158 0.000 0.446 95 E N 0.604 120.647 120.200 -0.261 0.000 2.046 95 E HA -0.239 nan 4.350 nan 0.000 0.190 95 E C 2.465 178.904 176.600 -0.267 0.000 0.982 95 E CA 2.768 59.040 56.400 -0.212 0.000 0.800 95 E CB -0.238 29.381 29.700 -0.135 0.000 0.756 95 E HN -0.342 7.757 8.360 -0.225 0.126 0.449 96 I N 0.337 120.730 120.570 -0.295 0.000 2.151 96 I HA -0.524 nan 4.170 nan 0.000 0.243 96 I C 1.979 177.831 176.117 -0.441 0.000 1.080 96 I CA 4.539 65.657 61.300 -0.303 0.000 1.339 96 I CB -0.232 37.618 38.000 -0.251 0.000 1.039 96 I HN -0.130 7.913 8.210 -0.277 0.000 0.409 97 V N -1.134 118.416 119.914 -0.606 0.000 2.407 97 V HA -0.447 nan 4.120 nan 0.000 0.248 97 V C 1.953 177.661 176.094 -0.643 0.000 1.055 97 V CA 4.378 66.238 62.300 -0.734 0.000 1.049 97 V CB -1.090 30.310 31.823 -0.706 0.000 0.662 97 V HN -0.031 7.746 8.190 -0.688 0.000 0.455 98 R N -0.620 119.616 120.500 -0.439 0.000 2.073 98 R HA -0.333 nan 4.340 nan 0.000 0.234 98 R C 2.389 178.503 176.300 -0.310 0.000 1.134 98 R CA 3.651 59.556 56.100 -0.326 0.000 0.952 98 R CB -0.308 29.851 30.300 -0.234 0.000 0.850 98 R HN -0.270 7.545 8.270 -0.410 0.209 0.433 99 R N -0.881 119.444 120.500 -0.291 0.000 2.070 99 R HA -0.307 nan 4.340 nan 0.000 0.233 99 R C 2.582 178.713 176.300 -0.282 0.000 1.137 99 R CA 3.042 59.000 56.100 -0.236 0.000 0.945 99 R CB -0.274 29.908 30.300 -0.198 0.000 0.845 99 R HN 0.074 8.167 8.270 -0.294 0.000 0.430 100 A N -0.880 121.699 122.820 -0.402 0.000 1.917 100 A HA -0.250 nan 4.320 nan 0.000 0.219 100 A C 2.374 179.679 177.584 -0.466 0.000 1.182 100 A CA 3.165 54.926 52.037 -0.460 0.000 0.633 100 A CB -0.931 17.664 19.000 -0.675 0.000 0.819 100 A HN 0.190 8.081 8.150 -0.431 0.000 0.448 101 S N -2.507 112.824 115.700 -0.615 0.000 2.442 101 S HA -0.284 nan 4.470 nan 0.000 0.236 101 S C 2.139 176.656 174.600 -0.139 0.000 1.007 101 S CA 3.213 61.229 58.200 -0.308 0.000 0.965 101 S CB -0.498 62.542 63.200 -0.267 0.000 0.773 101 S HN -0.210 7.656 8.310 -0.741 0.000 0.504 102 E N 1.104 121.207 120.200 -0.160 0.000 2.204 102 E HA -0.185 nan 4.350 nan 0.000 0.194 102 E C 0.482 177.042 176.600 -0.066 0.000 0.989 102 E CA 1.585 57.925 56.400 -0.101 0.000 0.824 102 E CB 0.066 29.703 29.700 -0.104 0.000 0.756 102 E HN -0.321 7.750 8.360 -0.218 0.159 0.477 103 K N -1.314 119.046 120.400 -0.067 0.000 3.147 103 K HA 0.226 nan 4.320 nan 0.000 0.214 103 K C -1.517 175.084 176.600 0.001 0.000 1.221 103 K CA -1.073 55.195 56.287 -0.033 0.000 1.117 103 K CB -0.225 32.252 32.500 -0.038 0.000 1.278 103 K HN -0.510 7.534 8.250 -0.101 0.145 0.479 104 S N -0.282 115.427 115.700 0.016 0.000 2.672 104 S HA 0.131 nan 4.470 nan 0.000 0.291 104 S C 0.003 174.618 174.600 0.026 0.000 1.145 104 S CA -1.724 56.506 58.200 0.050 0.000 1.013 104 S CB 1.811 65.087 63.200 0.126 0.000 1.017 104 S HN -0.531 7.716 8.310 -0.000 0.063 0.487 105 E N 8.836 129.045 120.200 0.016 0.000 2.158 105 E HA -0.160 nan 4.350 nan 0.000 0.191 105 E C 1.016 177.621 176.600 0.008 0.000 0.982 105 E CA 2.148 58.552 56.400 0.008 0.000 0.823 105 E CB -0.030 29.672 29.700 0.003 0.000 0.766 105 E HN 0.649 9.018 8.360 0.016 0.000 0.468 106 L N -1.441 119.786 121.223 0.007 0.000 1.955 106 L HA -0.225 nan 4.340 nan 0.000 0.213 106 L C 2.482 179.360 176.870 0.013 0.000 1.072 106 L CA 3.226 58.066 54.840 0.001 0.000 0.755 106 L CB -0.403 41.644 42.059 -0.019 0.000 0.888 106 L HN -0.280 7.936 8.230 0.009 0.019 0.432 107 V N -4.920 115.010 119.914 0.027 0.000 2.626 107 V HA -0.286 nan 4.120 nan 0.000 0.252 107 V C 2.243 178.348 176.094 0.018 0.000 1.067 107 V CA 3.404 65.722 62.300 0.030 0.000 1.081 107 V CB -0.861 30.992 31.823 0.050 0.000 0.686 107 V HN -0.438 7.777 8.190 0.041 0.000 0.468 108 S N 2.144 117.852 115.700 0.013 0.000 2.423 108 S HA -0.154 nan 4.470 nan 0.000 0.231 108 S C 1.490 176.095 174.600 0.009 0.000 1.014 108 S CA 2.934 61.137 58.200 0.005 0.000 0.965 108 S CB -0.232 62.969 63.200 0.001 0.000 0.785 108 S HN -0.259 7.955 8.310 0.015 0.106 0.495 109 R N -1.389 119.119 120.500 0.013 0.000 2.237 109 R HA 0.006 nan 4.340 nan 0.000 0.219 109 R C 0.282 176.597 176.300 0.025 0.000 1.080 109 R CA -0.707 55.403 56.100 0.015 0.000 0.995 109 R CB -0.220 30.088 30.300 0.014 0.000 0.875 109 R HN -0.548 7.603 8.270 0.013 0.127 0.462 110 G N -0.413 108.406 108.800 0.033 0.000 2.888 110 G HA2 -0.323 nan 3.960 nan 0.000 0.441 110 G HA3 -0.323 nan 3.960 nan 0.000 0.441 110 G C -2.220 172.728 174.900 0.079 0.000 1.461 110 G CA -0.793 44.339 45.100 0.052 0.000 0.897 110 G HN -0.441 7.682 8.290 0.027 0.183 0.547 111 P HA 0.239 nan 4.420 nan 0.000 0.282 111 P C -1.045 176.293 177.300 0.063 0.000 1.287 111 P CA -0.623 62.558 63.100 0.135 0.000 0.792 111 P CB 0.970 32.817 31.700 0.245 0.000 1.163 112 V N -1.064 118.870 119.914 0.033 0.000 2.881 112 V HA 0.110 nan 4.120 nan 0.000 0.303 112 V C 0.830 176.927 176.094 0.005 0.000 1.070 112 V CA -0.042 62.266 62.300 0.013 0.000 1.074 112 V CB -0.171 31.653 31.823 0.002 0.000 1.012 112 V HN 0.360 8.566 8.190 0.027 0.000 0.482 113 S N 4.292 119.995 115.700 0.006 0.000 2.576 113 S HA 0.232 nan 4.470 nan 0.000 0.276 113 S C -1.218 173.382 174.600 0.001 0.000 1.339 113 S CA -0.840 57.363 58.200 0.004 0.000 1.039 113 S CB -0.047 63.157 63.200 0.006 0.000 0.902 113 S HN 0.255 8.570 8.310 0.008 0.000 0.516 114 P HA 0.282 nan 4.420 nan 0.000 0.240 114 P C -1.674 175.619 177.300 -0.012 0.000 1.854 114 P CA -0.298 62.802 63.100 -0.000 0.000 1.081 114 P CB -0.052 31.651 31.700 0.005 0.000 1.646 115 L N 1.564 122.770 121.223 -0.029 0.000 2.417 115 L HA -0.002 nan 4.340 nan 0.000 0.268 115 L C -0.448 176.432 176.870 0.016 0.000 1.158 115 L CA 0.010 54.808 54.840 -0.069 0.000 0.819 115 L CB 0.576 42.497 42.059 -0.229 0.000 1.112 115 L HN -0.371 7.677 8.230 -0.024 0.167 0.458 116 Q N 3.433 123.257 119.800 0.041 0.000 2.288 116 Q HA 0.191 nan 4.340 nan 0.000 0.258 116 Q C -1.855 174.238 176.000 0.154 0.000 0.957 116 Q CA -2.854 52.990 55.803 0.069 0.000 0.919 116 Q CB 0.416 29.168 28.738 0.023 0.000 1.185 116 Q HN 0.175 8.441 8.270 -0.007 0.000 0.408 117 P HA -0.146 nan 4.420 nan 0.000 0.261 117 P C -1.797 175.491 177.300 -0.021 0.000 1.183 117 P CA 0.483 63.622 63.100 0.065 0.000 0.761 117 P CB 0.569 32.284 31.700 0.025 0.000 0.785 118 D N 5.844 126.163 120.400 -0.135 0.000 2.358 118 D HA 0.201 nan 4.640 nan 0.000 0.253 118 D C 0.170 176.320 176.300 -0.249 0.000 1.288 118 D CA -1.701 52.149 54.000 -0.250 0.000 0.950 118 D CB 1.332 41.875 40.800 -0.428 0.000 1.197 118 D HN 0.161 8.725 8.370 -0.136 -0.275 0.550 119 K N 4.810 125.120 120.400 -0.150 0.000 2.015 119 K HA -0.411 nan 4.320 nan 0.000 0.216 119 K C 1.668 178.196 176.600 -0.119 0.000 1.052 119 K CA 3.628 59.846 56.287 -0.115 0.000 0.937 119 K CB -0.146 32.291 32.500 -0.106 0.000 0.719 119 K HN 0.378 8.553 8.250 -0.125 0.000 0.446 120 V N -1.940 117.882 119.914 -0.154 0.000 2.407 120 V HA -0.255 nan 4.120 nan 0.000 0.248 120 V C 2.170 178.178 176.094 -0.144 0.000 1.055 120 V CA 3.792 66.000 62.300 -0.153 0.000 1.049 120 V CB -0.720 31.001 31.823 -0.171 0.000 0.662 120 V HN 0.064 8.158 8.190 -0.160 0.000 0.455 121 V N -0.706 119.080 119.914 -0.213 0.000 2.379 121 V HA -0.433 nan 4.120 nan 0.000 0.245 121 V C 2.084 178.041 176.094 -0.229 0.000 1.044 121 V CA 4.158 66.310 62.300 -0.247 0.000 1.036 121 V CB -0.489 31.096 31.823 -0.397 0.000 0.664 121 V HN -0.650 7.584 8.190 -0.246 -0.192 0.453 122 E N 0.298 120.361 120.200 -0.229 0.000 2.150 122 E HA -0.359 nan 4.350 nan 0.000 0.193 122 E C 2.357 178.929 176.600 -0.046 0.000 0.985 122 E CA 2.987 59.328 56.400 -0.098 0.000 0.814 122 E CB -0.127 29.536 29.700 -0.062 0.000 0.752 122 E HN 0.245 8.434 8.360 -0.285 0.000 0.466 123 F N 1.299 121.144 119.950 -0.176 0.000 2.163 123 F HA -0.282 nan 4.527 nan 0.000 0.297 123 F C 0.949 176.635 175.800 -0.190 0.000 1.094 123 F CA 3.726 61.628 58.000 -0.164 0.000 1.290 123 F CB 0.448 39.347 39.000 -0.169 0.000 1.017 123 F HN 0.051 8.396 8.300 0.075 0.000 0.483 124 L N -1.652 119.504 121.223 -0.111 0.000 2.046 124 L HA -0.569 nan 4.340 nan 0.000 0.208 124 L C 2.149 178.741 176.870 -0.465 0.000 1.077 124 L CA 3.349 57.995 54.840 -0.324 0.000 0.747 124 L CB -0.566 41.101 42.059 -0.654 0.000 0.896 124 L HN -0.368 7.844 8.230 -0.029 0.000 0.432 125 S N -0.961 114.547 115.700 -0.321 0.000 2.368 125 S HA -0.275 nan 4.470 nan 0.000 0.225 125 S C 2.239 176.813 174.600 -0.043 0.000 1.030 125 S CA 3.791 62.001 58.200 0.017 0.000 0.999 125 S CB -0.439 62.848 63.200 0.144 0.000 0.844 125 S HN 0.089 8.230 8.310 -0.281 0.000 0.459 126 G N 0.031 108.722 108.800 -0.182 0.000 2.404 126 G HA2 -0.110 nan 3.960 nan 0.000 0.215 126 G HA3 -0.110 nan 3.960 nan 0.000 0.215 126 G C 0.739 175.425 174.900 -0.357 0.000 1.174 126 G CA 1.493 46.449 45.100 -0.241 0.000 0.780 126 G HN -0.410 7.681 8.290 -0.207 0.075 0.537 127 S N 3.608 118.945 115.700 -0.605 0.000 2.336 127 S HA -0.145 nan 4.470 nan 0.000 0.216 127 S C 1.145 175.291 174.600 -0.756 0.000 1.032 127 S CA 3.318 61.020 58.200 -0.830 0.000 0.973 127 S CB 0.731 63.131 63.200 -1.334 0.000 0.888 127 S HN -0.140 7.764 8.310 -0.677 0.000 0.455 128 Y N 0.158 120.425 120.300 -0.056 0.000 2.849 128 Y HA 0.046 nan 4.550 nan 0.000 0.356 128 Y C -1.072 174.942 175.900 0.189 0.000 1.236 128 Y CA -1.699 56.449 58.100 0.080 0.000 1.508 128 Y CB -1.629 36.914 38.460 0.139 0.000 1.619 128 Y HN -0.300 7.786 8.280 -0.323 0.000 0.513 129 A N 0.714 123.626 122.820 0.153 0.000 2.235 129 A HA 0.030 nan 4.320 nan 0.000 0.208 129 A C -0.573 177.099 177.584 0.148 0.000 1.172 129 A CA 0.550 52.686 52.037 0.166 0.000 0.786 129 A CB 0.690 19.734 19.000 0.073 0.000 0.804 129 A HN -0.150 7.971 8.150 0.032 0.048 0.479 130 G N -3.837 105.053 108.800 0.150 0.000 2.642 130 G HA2 0.858 nan 3.960 nan 0.000 0.293 130 G HA3 0.858 nan 3.960 nan 0.000 0.293 130 G C -3.102 171.850 174.900 0.088 0.000 1.341 130 G CA -0.641 44.523 45.100 0.107 0.000 0.916 130 G HN -0.234 8.094 8.290 0.189 0.075 0.474 131 L N -0.748 120.504 121.223 0.048 0.000 2.333 131 L HA 0.813 nan 4.340 nan 0.000 0.269 131 L C -1.432 175.457 176.870 0.031 0.000 1.010 131 L CA -1.233 53.613 54.840 0.010 0.000 0.818 131 L CB 3.831 45.860 42.059 -0.050 0.000 1.306 131 L HN 0.216 8.478 8.230 0.052 0.000 0.430 132 S N 0.693 116.410 115.700 0.027 0.000 2.649 132 S HA 0.273 nan 4.470 nan 0.000 0.274 132 S C -1.981 172.672 174.600 0.087 0.000 1.176 132 S CA -0.893 57.359 58.200 0.088 0.000 0.988 132 S CB 2.155 65.480 63.200 0.208 0.000 1.071 132 S HN 0.182 8.489 8.310 -0.005 0.000 0.478 133 L N 5.933 127.178 121.223 0.038 0.000 2.375 133 L HA 0.757 nan 4.340 nan 0.000 0.271 133 L C -1.376 175.463 176.870 -0.053 0.000 1.107 133 L CA -0.331 54.493 54.840 -0.027 0.000 0.806 133 L CB 1.408 43.432 42.059 -0.059 0.000 1.146 133 L HN 0.580 8.827 8.230 0.029 0.000 0.447 157 H N -4.260 114.853 119.070 0.071 0.000 2.894 157 H HA 0.184 nan 4.556 nan 0.000 0.282 157 H C -3.103 172.251 175.328 0.042 0.000 1.448 157 H CA -0.784 55.295 56.048 0.052 0.000 1.158 157 H CB 1.874 31.666 29.762 0.051 0.000 1.818 157 H HN -0.840 7.259 8.280 -0.302 0.000 0.493 158 V N -1.511 118.530 119.914 0.211 0.000 2.495 158 V HA 0.549 nan 4.120 nan 0.000 0.298 158 V C -1.956 174.208 176.094 0.117 0.000 1.031 158 V CA -1.386 60.974 62.300 0.099 0.000 0.871 158 V CB 2.345 34.172 31.823 0.006 0.000 0.988 158 V HN -0.112 8.216 8.190 0.229 0.000 0.432 159 A N 6.355 129.184 122.820 0.015 0.000 2.330 159 A HA 1.018 nan 4.320 nan 0.000 0.327 159 A C -1.933 175.558 177.584 -0.154 0.000 1.155 159 A CA -2.486 49.425 52.037 -0.209 0.000 0.803 159 A CB 2.467 20.974 19.000 -0.823 0.000 1.208 159 A HN 1.097 9.140 8.150 0.018 0.118 0.477 160 L N 1.819 122.957 121.223 -0.142 0.000 2.292 160 L HA 0.635 nan 4.340 nan 0.000 0.284 160 L C -1.012 175.893 176.870 0.059 0.000 1.065 160 L CA -0.574 54.252 54.840 -0.023 0.000 0.806 160 L CB 0.549 42.564 42.059 -0.074 0.000 1.175 160 L HN 0.424 8.534 8.230 -0.200 0.000 0.431 161 C N 0.064 119.478 119.300 0.191 0.000 3.336 161 C HA 0.485 nan 4.460 nan 0.000 0.339 161 C C -0.014 175.105 174.990 0.216 0.000 1.468 161 C CA -1.648 57.516 59.018 0.243 0.000 1.287 161 C CB 2.249 30.070 27.740 0.134 0.000 1.682 161 C HN 0.914 9.254 8.230 0.184 0.000 0.451 162 S N 0.019 115.796 115.700 0.129 0.000 2.383 162 S HA -0.210 nan 4.470 nan 0.000 0.227 162 S C -0.390 174.239 174.600 0.047 0.000 1.026 162 S CA 2.603 60.822 58.200 0.031 0.000 0.981 162 S CB -0.083 63.102 63.200 -0.025 0.000 0.818 162 S HN 0.307 8.696 8.310 0.131 0.000 0.472 163 V N -6.639 113.317 119.914 0.070 0.000 3.000 163 V HA 0.270 nan 4.120 nan 0.000 0.300 163 V C -1.125 175.019 176.094 0.084 0.000 1.251 163 V CA -1.296 61.046 62.300 0.070 0.000 0.972 163 V CB 2.530 34.385 31.823 0.054 0.000 1.065 163 V HN -0.853 7.388 8.190 0.084 0.000 0.431 164 G N 0.966 109.817 108.800 0.084 0.000 2.476 164 G HA2 0.439 nan 3.960 nan 0.000 0.286 164 G HA3 0.439 nan 3.960 nan 0.000 0.286 164 G C 0.354 175.300 174.900 0.077 0.000 1.177 164 G CA -1.264 43.888 45.100 0.087 0.000 0.870 164 G HN 0.188 8.527 8.290 0.082 0.000 0.528 165 R N 0.935 121.479 120.500 0.075 0.000 2.090 165 R HA -0.224 nan 4.340 nan 0.000 0.228 165 R C 0.432 176.761 176.300 0.049 0.000 1.110 165 R CA 1.877 58.010 56.100 0.055 0.000 0.973 165 R CB 0.238 30.565 30.300 0.046 0.000 0.869 165 R HN 0.326 8.649 8.270 0.088 0.000 0.440 166 R N -1.550 118.980 120.500 0.049 0.000 2.490 166 R HA -0.040 nan 4.340 nan 0.000 0.280 166 R C -0.743 175.596 176.300 0.066 0.000 1.077 166 R CA -0.161 55.966 56.100 0.045 0.000 1.065 166 R CB 0.435 30.752 30.300 0.028 0.000 1.003 166 R HN -0.103 8.199 8.270 0.053 0.000 0.470 167 R N 1.258 121.810 120.500 0.087 0.000 2.560 167 R HA -0.115 nan 4.340 nan 0.000 0.270 167 R C 0.547 176.888 176.300 0.069 0.000 1.074 167 R CA 0.066 56.252 56.100 0.142 0.000 1.140 167 R CB 0.350 30.828 30.300 0.296 0.000 1.073 167 R HN 0.419 8.735 8.270 0.077 0.000 0.527 168 G N -1.373 107.450 108.800 0.039 0.000 2.176 168 G HA2 -0.221 nan 3.960 nan 0.000 0.253 168 G HA3 -0.221 nan 3.960 nan 0.000 0.253 168 G C 0.538 175.480 174.900 0.070 0.000 0.979 168 G CA 0.734 45.817 45.100 -0.028 0.000 0.641 168 G HN 0.101 8.761 8.290 0.075 -0.325 0.530 169 T N -2.136 112.468 114.554 0.083 0.000 3.434 169 T HA 0.045 nan 4.350 nan 0.000 0.249 169 T C -0.006 174.753 174.700 0.097 0.000 1.050 169 T CA -1.449 60.706 62.100 0.091 0.000 0.952 169 T CB -0.741 68.165 68.868 0.064 0.000 1.046 169 T HN -0.207 8.008 8.240 0.075 0.071 0.590 170 L N 0.747 122.046 121.223 0.128 0.000 2.490 170 L HA -0.107 nan 4.340 nan 0.000 0.274 170 L C -1.266 175.680 176.870 0.127 0.000 1.201 170 L CA 0.250 55.164 54.840 0.123 0.000 0.869 170 L CB 0.716 42.848 42.059 0.122 0.000 1.123 170 L HN -0.937 7.287 8.230 0.142 0.092 0.484 171 A N 6.101 128.970 122.820 0.082 0.000 2.288 171 A HA 0.333 nan 4.320 nan 0.000 0.320 171 A C -1.182 176.390 177.584 -0.021 0.000 1.217 171 A CA -1.107 50.914 52.037 -0.028 0.000 0.840 171 A CB 1.557 20.499 19.000 -0.096 0.000 1.179 171 A HN 0.067 8.182 8.150 0.103 0.097 0.504 172 V N 5.149 125.045 119.914 -0.030 0.000 2.384 172 V HA 0.314 nan 4.120 nan 0.000 0.287 172 V C -1.418 174.670 176.094 -0.009 0.000 1.020 172 V CA -0.640 61.692 62.300 0.053 0.000 0.850 172 V CB 1.555 33.396 31.823 0.030 0.000 0.987 172 V HN 0.434 8.630 8.190 0.009 0.000 0.436 173 Y N 5.596 126.044 120.300 0.247 0.000 2.387 173 Y HA 0.702 nan 4.550 nan 0.000 0.330 173 Y C -0.380 175.752 175.900 0.387 0.000 1.133 173 Y CA -1.480 56.770 58.100 0.250 0.000 1.152 173 Y CB 2.614 41.173 38.460 0.165 0.000 1.215 173 Y HN 0.414 8.994 8.280 0.501 0.000 0.466 174 G N -1.031 108.068 108.800 0.498 0.000 2.608 174 G HA2 0.173 nan 3.960 nan 0.000 0.291 174 G HA3 0.173 nan 3.960 nan 0.000 0.291 174 G C -1.744 173.338 174.900 0.304 0.000 1.425 174 G CA -0.037 45.342 45.100 0.466 0.000 0.787 174 G HN 0.512 9.059 8.290 0.429 0.000 0.484 175 R N -2.240 118.344 120.500 0.140 0.000 2.246 175 R HA 0.008 nan 4.340 nan 0.000 0.199 175 R C -1.443 175.007 176.300 0.250 0.000 0.984 175 R CA 0.341 56.533 56.100 0.155 0.000 1.015 175 R CB 0.567 30.878 30.300 0.017 0.000 0.930 175 R HN 0.281 8.537 8.270 -0.023 0.000 0.475 176 D N -4.500 115.991 120.400 0.151 0.000 2.593 176 D HA 0.363 nan 4.640 nan 0.000 0.251 176 D C -1.265 174.932 176.300 -0.173 0.000 1.140 176 D CA -3.954 50.025 54.000 -0.035 0.000 0.855 176 D CB 2.372 43.198 40.800 0.044 0.000 1.267 176 D HN -0.836 7.593 8.370 0.168 0.042 0.532 177 P HA -0.211 nan 4.420 nan 0.000 0.221 177 P C 1.001 178.029 177.300 -0.453 0.000 1.145 177 P CA 2.165 64.711 63.100 -0.922 0.000 0.795 177 P CB 0.403 30.907 31.700 -1.995 0.000 0.775 178 E N -0.952 119.145 120.200 -0.173 0.000 2.046 178 E HA -0.229 nan 4.350 nan 0.000 0.190 178 E C 1.788 178.481 176.600 0.154 0.000 0.982 178 E CA 3.113 59.601 56.400 0.146 0.000 0.800 178 E CB -0.589 29.239 29.700 0.214 0.000 0.756 178 E HN -0.444 8.005 8.360 -0.223 -0.223 0.449 179 W N -1.289 120.013 121.300 0.003 0.000 2.318 179 W HA -0.327 nan 4.660 nan 0.000 0.313 179 W C 1.843 178.401 176.519 0.066 0.000 1.221 179 W CA 2.660 60.025 57.345 0.034 0.000 1.266 179 W CB -0.155 29.325 29.460 0.034 0.000 1.150 179 W HN -0.773 7.747 8.180 0.294 -0.164 0.496 180 V N -0.614 119.337 119.914 0.063 0.000 2.219 180 V HA -0.599 nan 4.120 nan 0.000 0.248 180 V C 2.219 178.393 176.094 0.134 0.000 1.053 180 V CA 4.807 67.137 62.300 0.050 0.000 1.009 180 V CB -1.044 30.906 31.823 0.211 0.000 0.636 180 V HN -0.142 8.232 8.190 0.306 0.000 0.445 181 T N -4.314 110.357 114.554 0.196 0.000 2.897 181 T HA -0.336 nan 4.350 nan 0.000 0.271 181 T C 2.070 176.856 174.700 0.143 0.000 1.084 181 T CA 3.503 65.744 62.100 0.235 0.000 1.123 181 T CB -0.570 68.379 68.868 0.136 0.000 0.865 181 T HN -0.281 8.040 8.240 0.134 0.000 0.496 182 Q N -0.827 118.972 119.800 -0.003 0.000 2.425 182 Q HA -0.060 nan 4.340 nan 0.000 0.204 182 Q C 1.387 177.266 176.000 -0.201 0.000 0.933 182 Q CA 1.539 57.287 55.803 -0.091 0.000 0.939 182 Q CB -0.125 28.541 28.738 -0.119 0.000 1.044 182 Q HN -0.648 7.422 8.270 -0.052 0.170 0.513 183 R N -1.774 118.543 120.500 -0.304 0.000 2.153 183 R HA -0.123 nan 4.340 nan 0.000 0.218 183 R C 0.136 176.195 176.300 -0.402 0.000 1.072 183 R CA 0.378 56.183 56.100 -0.492 0.000 0.990 183 R CB 0.535 30.404 30.300 -0.718 0.000 0.889 183 R HN -0.256 7.720 8.270 -0.222 0.160 0.452 184 F N -1.827 118.086 119.950 -0.061 0.000 2.405 184 F HA 0.339 nan 4.527 nan 0.000 0.358 184 F C -1.333 174.455 175.800 -0.019 0.000 1.151 184 F CA -2.439 55.574 58.000 0.021 0.000 1.161 184 F CB -0.337 38.728 39.000 0.108 0.000 1.245 184 F HN -1.005 7.390 8.300 0.218 0.036 0.545 185 P HA -0.165 nan 4.420 nan 0.000 0.225 185 P C -0.489 176.850 177.300 0.065 0.000 1.148 185 P CA 1.451 64.580 63.100 0.049 0.000 0.779 185 P CB 0.007 31.713 31.700 0.011 0.000 0.780 186 D N -3.319 117.157 120.400 0.127 0.000 2.347 186 D HA -0.024 nan 4.640 nan 0.000 0.215 186 D C -0.075 176.266 176.300 0.069 0.000 0.976 186 D CA 1.152 55.215 54.000 0.105 0.000 0.884 186 D CB 0.025 40.919 40.800 0.156 0.000 0.915 186 D HN 0.208 8.652 8.370 0.212 0.054 0.526 187 L N 0.113 121.351 121.223 0.026 0.000 2.305 187 L HA 0.122 nan 4.340 nan 0.000 0.281 187 L C -0.117 176.723 176.870 -0.051 0.000 1.085 187 L CA -0.639 54.155 54.840 -0.078 0.000 0.813 187 L CB 0.265 42.190 42.059 -0.223 0.000 1.157 187 L HN -0.688 7.521 8.230 0.061 0.057 0.436 188 T N 0.096 114.620 114.554 -0.050 0.000 2.902 188 T HA 0.271 nan 4.350 nan 0.000 0.280 188 T C 0.986 175.658 174.700 -0.047 0.000 0.992 188 T CA -1.999 60.080 62.100 -0.034 0.000 1.015 188 T CB 2.406 71.261 68.868 -0.022 0.000 1.044 188 T HN 0.082 8.616 8.240 -0.058 -0.329 0.520 189 A N 1.532 124.332 122.820 -0.034 0.000 2.024 189 A HA -0.216 nan 4.320 nan 0.000 0.220 189 A C 1.811 179.367 177.584 -0.045 0.000 1.164 189 A CA 3.100 55.116 52.037 -0.035 0.000 0.643 189 A CB -0.629 18.356 19.000 -0.025 0.000 0.806 189 A HN 0.609 8.743 8.150 -0.026 0.000 0.451 190 A N -2.317 120.478 122.820 -0.040 0.000 1.930 190 A HA -0.243 nan 4.320 nan 0.000 0.217 190 A C 2.245 179.797 177.584 -0.054 0.000 1.175 190 A CA 2.983 54.995 52.037 -0.041 0.000 0.627 190 A CB -0.711 18.273 19.000 -0.027 0.000 0.815 190 A HN -0.293 7.808 8.150 -0.033 0.030 0.443 191 D N -0.923 119.439 120.400 -0.064 0.000 2.097 191 D HA -0.214 nan 4.640 nan 0.000 0.197 191 D C 2.582 178.813 176.300 -0.115 0.000 0.984 191 D CA 3.450 57.395 54.000 -0.093 0.000 0.826 191 D CB -0.295 40.428 40.800 -0.128 0.000 0.973 191 D HN -0.468 7.763 8.370 -0.057 0.105 0.460 192 R N -0.713 119.723 120.500 -0.107 0.000 2.096 192 R HA -0.320 nan 4.340 nan 0.000 0.235 192 R C 2.419 178.658 176.300 -0.103 0.000 1.127 192 R CA 3.542 59.593 56.100 -0.082 0.000 0.968 192 R CB -0.112 30.161 30.300 -0.045 0.000 0.861 192 R HN 0.311 8.349 8.270 -0.094 0.176 0.440 193 D N -1.008 119.331 120.400 -0.102 0.000 2.149 193 D HA -0.098 nan 4.640 nan 0.000 0.201 193 D C 2.402 178.613 176.300 -0.149 0.000 0.972 193 D CA 3.004 56.926 54.000 -0.130 0.000 0.835 193 D CB -0.654 40.091 40.800 -0.091 0.000 0.966 193 D HN 0.339 8.438 8.370 -0.082 0.222 0.476 194 G N -0.777 107.960 108.800 -0.105 0.000 2.421 194 G HA2 -0.168 nan 3.960 nan 0.000 0.217 194 G HA3 -0.168 nan 3.960 nan 0.000 0.217 194 G C 1.303 176.150 174.900 -0.088 0.000 1.143 194 G CA 1.670 46.720 45.100 -0.083 0.000 0.784 194 G HN -0.162 7.889 8.290 -0.088 0.186 0.541 195 L N 1.125 122.298 121.223 -0.083 0.000 2.068 195 L HA -0.276 nan 4.340 nan 0.000 0.204 195 L C 1.427 178.190 176.870 -0.177 0.000 1.076 195 L CA 2.443 57.281 54.840 -0.002 0.000 0.753 195 L CB -0.287 41.845 42.059 0.122 0.000 0.910 195 L HN -0.254 7.922 8.230 -0.089 0.000 0.439 196 R N -0.448 119.723 120.500 -0.548 0.000 2.133 196 R HA -0.481 nan 4.340 nan 0.000 0.247 196 R C 1.997 177.690 176.300 -1.011 0.000 1.151 196 R CA 3.585 58.827 56.100 -1.430 0.000 0.971 196 R CB -0.201 29.514 30.300 -0.974 0.000 0.866 196 R HN -0.056 8.000 8.270 -0.356 0.000 0.447 197 A N -3.242 119.290 122.820 -0.481 0.000 2.014 197 A HA -0.161 nan 4.320 nan 0.000 0.218 197 A C 2.302 179.775 177.584 -0.185 0.000 1.163 197 A CA 2.718 54.580 52.037 -0.292 0.000 0.652 197 A CB -0.837 18.061 19.000 -0.170 0.000 0.808 197 A HN -0.417 7.496 8.150 -0.372 0.013 0.449 198 Q N -0.782 118.947 119.800 -0.119 0.000 2.020 198 Q HA -0.225 nan 4.340 nan 0.000 0.198 198 Q C 1.986 178.063 176.000 0.128 0.000 0.974 198 Q CA 2.526 58.346 55.803 0.028 0.000 0.829 198 Q CB 0.025 28.818 28.738 0.091 0.000 0.894 198 Q HN -0.127 7.894 8.270 -0.156 0.155 0.433 199 W N -0.111 121.227 121.300 0.063 0.000 2.388 199 W HA -0.134 nan 4.660 nan 0.000 0.294 199 W C 1.490 178.054 176.519 0.075 0.000 1.212 199 W CA 1.050 58.447 57.345 0.087 0.000 1.271 199 W CB -0.687 28.819 29.460 0.075 0.000 1.126 199 W HN -0.192 8.092 8.180 0.173 0.000 0.535 200 Q N 0.796 120.575 119.800 -0.036 0.000 2.045 200 Q HA -0.373 nan 4.340 nan 0.000 0.206 200 Q C 0.294 176.347 176.000 0.088 0.000 0.991 200 Q CA 2.227 58.039 55.803 0.016 0.000 0.851 200 Q CB 0.590 29.193 28.738 -0.224 0.000 0.911 200 Q HN -0.658 7.302 8.270 -0.517 0.000 0.418 212 D N 2.828 123.256 120.400 0.045 0.000 2.472 212 D HA 0.082 nan 4.640 nan 0.000 0.248 212 D C -0.760 175.587 176.300 0.079 0.000 1.174 212 D CA -1.548 52.491 54.000 0.066 0.000 0.883 212 D CB 2.099 42.946 40.800 0.078 0.000 1.149 212 D HN -0.124 8.271 8.370 0.041 0.000 0.488 213 P HA -0.016 nan 4.420 nan 0.000 0.245 213 P C -1.122 176.249 177.300 0.118 0.000 1.206 213 P CA -0.102 63.044 63.100 0.078 0.000 0.781 213 P CB 0.447 32.182 31.700 0.058 0.000 0.994 214 F N 2.907 122.845 119.950 -0.020 0.000 2.487 214 F HA -0.143 nan 4.527 nan 0.000 0.364 214 F C -0.644 175.156 175.800 0.001 0.000 1.126 214 F CA 0.149 58.137 58.000 -0.020 0.000 1.135 214 F CB 0.337 39.345 39.000 0.014 0.000 1.127 214 F HN -0.679 7.978 8.300 0.265 -0.198 0.559 215 R N 6.273 126.603 120.500 -0.282 0.000 2.586 215 R HA 0.144 nan 4.340 nan 0.000 0.306 215 R C -1.329 174.726 176.300 -0.408 0.000 1.079 215 R CA -1.921 54.029 56.100 -0.251 0.000 1.083 215 R CB -0.709 29.508 30.300 -0.138 0.000 1.306 215 R HN 0.500 8.599 8.270 -0.284 0.000 0.567 216 S N -2.453 112.723 115.700 -0.873 0.000 2.894 216 S HA 0.083 nan 4.470 nan 0.000 0.298 216 S C -1.785 172.573 174.600 -0.404 0.000 1.054 216 S CA -1.378 56.427 58.200 -0.658 0.000 0.903 216 S CB 1.073 63.844 63.200 -0.716 0.000 1.356 216 S HN -0.533 6.783 8.310 -1.531 0.076 0.626 217 D N -2.567 117.771 120.400 -0.103 0.000 2.768 217 D HA 0.114 nan 4.640 nan 0.000 0.327 217 D C -0.245 176.114 176.300 0.098 0.000 1.302 217 D CA -0.740 53.322 54.000 0.103 0.000 0.897 217 D CB 1.420 42.273 40.800 0.088 0.000 1.420 217 D HN -0.652 7.663 8.370 -0.092 0.000 0.494 218 S N -1.927 113.729 115.700 -0.073 0.000 2.419 218 S HA -0.362 nan 4.470 nan 0.000 0.233 218 S C 1.565 176.030 174.600 -0.225 0.000 1.016 218 S CA 2.794 60.889 58.200 -0.175 0.000 0.974 218 S CB -0.228 62.774 63.200 -0.330 0.000 0.786 218 S HN 0.400 8.637 8.310 -0.122 0.000 0.492 219 Y N 2.569 122.916 120.300 0.078 0.000 2.163 219 Y HA -0.252 nan 4.550 nan 0.000 0.288 219 Y C 2.215 178.160 175.900 0.074 0.000 1.136 219 Y CA 2.103 60.240 58.100 0.062 0.000 1.147 219 Y CB -0.674 37.809 38.460 0.039 0.000 0.987 219 Y HN -0.840 7.191 8.280 -0.522 -0.063 0.509 220 G N -1.613 107.296 108.800 0.182 0.000 2.432 220 G HA2 -0.331 nan 3.960 nan 0.000 0.219 220 G HA3 -0.331 nan 3.960 nan 0.000 0.219 220 G C 1.384 176.379 174.900 0.158 0.000 1.135 220 G CA 1.983 47.166 45.100 0.139 0.000 0.767 220 G HN -0.016 8.689 8.290 0.173 -0.311 0.550 221 L N 0.365 121.700 121.223 0.187 0.000 2.179 221 L HA -0.203 nan 4.340 nan 0.000 0.208 221 L C 1.645 178.632 176.870 0.194 0.000 1.096 221 L CA 1.969 56.959 54.840 0.249 0.000 0.779 221 L CB -0.141 42.109 42.059 0.319 0.000 0.922 221 L HN -0.556 7.671 8.230 0.165 0.102 0.443 222 L N -0.155 121.152 121.223 0.141 0.000 2.056 222 L HA -0.223 nan 4.340 nan 0.000 0.207 222 L C 1.994 178.938 176.870 0.124 0.000 1.078 222 L CA 2.649 57.560 54.840 0.119 0.000 0.749 222 L CB -0.529 41.589 42.059 0.098 0.000 0.901 222 L HN -0.143 8.074 8.230 0.117 0.084 0.433 223 G N -3.620 105.261 108.800 0.133 0.000 2.448 223 G HA2 -0.421 nan 3.960 nan 0.000 0.219 223 G HA3 -0.421 nan 3.960 nan 0.000 0.219 223 G C 1.022 175.991 174.900 0.116 0.000 1.127 223 G CA 2.147 47.318 45.100 0.119 0.000 0.766 223 G HN 0.473 8.850 8.290 0.146 0.000 0.552 224 N N 0.797 119.577 118.700 0.132 0.000 2.216 224 N HA -0.172 nan 4.740 nan 0.000 0.183 224 N C 2.070 177.650 175.510 0.116 0.000 1.017 224 N CA 2.973 56.106 53.050 0.139 0.000 0.861 224 N CB 0.353 38.953 38.487 0.188 0.000 0.986 224 N HN -0.673 7.677 8.380 0.145 0.117 0.428 225 S N 0.797 116.557 115.700 0.100 0.000 2.382 225 S HA -0.318 nan 4.470 nan 0.000 0.228 225 S C 2.085 176.714 174.600 0.047 0.000 1.027 225 S CA 3.197 61.424 58.200 0.046 0.000 0.991 225 S CB 0.001 63.224 63.200 0.039 0.000 0.823 225 S HN -0.436 7.847 8.310 0.119 0.098 0.469 226 V N 2.397 122.364 119.914 0.088 0.000 2.295 226 V HA -0.400 nan 4.120 nan 0.000 0.246 226 V C 2.627 178.828 176.094 0.179 0.000 1.049 226 V CA 3.910 66.287 62.300 0.129 0.000 1.024 226 V CB -0.758 31.149 31.823 0.141 0.000 0.648 226 V HN -0.591 7.639 8.190 0.096 0.018 0.447 227 D N -0.508 119.983 120.400 0.153 0.000 2.133 227 D HA -0.300 nan 4.640 nan 0.000 0.195 227 D C 2.271 178.653 176.300 0.136 0.000 0.997 227 D CA 3.204 57.302 54.000 0.164 0.000 0.840 227 D CB -0.831 40.042 40.800 0.122 0.000 0.947 227 D HN -0.496 7.950 8.370 0.127 0.000 0.452 228 A N -1.015 121.847 122.820 0.069 0.000 2.015 228 A HA -0.149 nan 4.320 nan 0.000 0.219 228 A C 1.612 179.163 177.584 -0.056 0.000 1.163 228 A CA 2.531 54.575 52.037 0.012 0.000 0.646 228 A CB -0.605 18.383 19.000 -0.021 0.000 0.806 228 A HN -0.505 7.580 8.150 0.068 0.106 0.448 229 L N -3.793 117.366 121.223 -0.108 0.000 2.191 229 L HA -0.356 nan 4.340 nan 0.000 0.212 229 L C 1.338 177.862 176.870 -0.577 0.000 1.103 229 L CA 2.166 56.808 54.840 -0.329 0.000 0.769 229 L CB 0.063 41.883 42.059 -0.398 0.000 0.908 229 L HN -0.580 7.492 8.230 -0.033 0.139 0.438 230 Y N -5.550 114.755 120.300 0.008 0.000 2.571 230 Y HA -0.078 nan 4.550 nan 0.000 0.275 230 Y C -0.369 175.538 175.900 0.012 0.000 1.179 230 Y CA -0.579 57.526 58.100 0.010 0.000 1.242 230 Y CB -0.245 38.223 38.460 0.013 0.000 1.126 230 Y HN -0.817 7.305 8.280 -0.007 0.153 0.524 231 I N 2.393 122.980 120.570 0.028 0.000 2.379 231 I HA -0.138 nan 4.170 nan 0.000 0.290 231 I C -0.298 175.827 176.117 0.014 0.000 1.063 231 I CA -0.180 61.143 61.300 0.038 0.000 1.351 231 I CB 0.394 38.410 38.000 0.027 0.000 1.410 231 I HN -0.697 7.327 8.210 -0.034 0.165 0.505 232 R N 8.938 129.456 120.500 0.030 0.000 2.491 232 R HA -0.079 nan 4.340 nan 0.000 0.283 232 R C -0.444 175.859 176.300 0.005 0.000 1.072 232 R CA 0.999 57.109 56.100 0.017 0.000 1.048 232 R CB 0.095 30.411 30.300 0.026 0.000 0.983 232 R HN 0.477 8.774 8.270 0.046 0.000 0.450 233 E N -2.079 118.118 120.200 -0.005 0.000 3.916 233 E HA -0.412 nan 4.350 nan 0.000 0.331 233 E C 0.913 177.511 176.600 -0.003 0.000 0.729 233 E CA 1.664 58.059 56.400 -0.007 0.000 1.222 233 E CB -1.593 28.101 29.700 -0.010 0.000 1.633 233 E HN 0.496 8.851 8.360 -0.008 0.000 0.437 234 R N -0.235 120.262 120.500 -0.005 0.000 2.136 234 R HA -0.395 nan 4.340 nan 0.000 0.242 234 R C 0.948 177.250 176.300 0.003 0.000 1.131 234 R CA 3.500 59.600 56.100 -0.000 0.000 0.937 234 R CB -0.387 29.905 30.300 -0.015 0.000 0.863 234 R HN -0.686 7.508 8.270 -0.009 0.071 0.435 235 L N -2.946 118.272 121.223 -0.008 0.000 2.046 235 L HA -0.139 nan 4.340 nan 0.000 0.208 235 L C -0.355 176.525 176.870 0.017 0.000 1.077 235 L CA 4.588 59.427 54.840 -0.000 0.000 0.747 235 L CB -2.282 39.770 42.059 -0.012 0.000 0.896 235 L HN 0.275 8.493 8.230 -0.019 0.000 0.432 236 P HA -0.232 nan 4.420 nan 0.000 0.216 236 P C 1.555 178.887 177.300 0.053 0.000 1.153 236 P CA 2.992 66.106 63.100 0.024 0.000 0.848 236 P CB -0.354 31.346 31.700 0.000 0.000 0.787 237 K N -1.332 119.095 120.400 0.044 0.000 2.002 237 K HA -0.317 nan 4.320 nan 0.000 0.209 237 K C 2.520 179.197 176.600 0.127 0.000 1.048 237 K CA 3.790 60.125 56.287 0.081 0.000 0.930 237 K CB -0.176 32.357 32.500 0.054 0.000 0.714 237 K HN -0.095 8.164 8.250 0.024 0.005 0.438 238 L N -1.973 119.298 121.223 0.081 0.000 2.083 238 L HA -0.385 nan 4.340 nan 0.000 0.209 238 L C 2.292 179.206 176.870 0.073 0.000 1.083 238 L CA 3.117 58.001 54.840 0.073 0.000 0.752 238 L CB -0.496 41.591 42.059 0.046 0.000 0.899 238 L HN 0.047 8.311 8.230 0.056 0.000 0.433 239 R N -1.862 118.683 120.500 0.076 0.000 2.148 239 R HA -0.345 nan 4.340 nan 0.000 0.227 239 R C 2.530 178.889 176.300 0.099 0.000 1.103 239 R CA 3.342 59.482 56.100 0.067 0.000 0.983 239 R CB -0.220 30.113 30.300 0.054 0.000 0.874 239 R HN -0.201 8.103 8.270 0.070 0.008 0.451 240 Y N 1.583 121.883 120.300 0.001 0.000 2.153 240 Y HA -0.375 nan 4.550 nan 0.000 0.289 240 Y C 1.153 177.053 175.900 0.000 0.000 1.127 240 Y CA 3.170 61.269 58.100 -0.002 0.000 1.131 240 Y CB -0.059 38.400 38.460 -0.002 0.000 0.995 240 Y HN -0.354 7.955 8.280 0.237 0.113 0.505 241 D N -0.376 120.046 120.400 0.037 0.000 2.116 241 D HA -0.445 nan 4.640 nan 0.000 0.193 241 D C 2.320 178.568 176.300 -0.087 0.000 0.998 241 D CA 3.711 57.675 54.000 -0.061 0.000 0.836 241 D CB -0.654 40.182 40.800 0.059 0.000 0.951 241 D HN 0.134 8.630 8.370 0.211 0.000 0.449 242 K N -1.244 119.136 120.400 -0.034 0.000 2.103 242 K HA -0.439 nan 4.320 nan 0.000 0.207 242 K C 1.938 178.491 176.600 -0.077 0.000 1.048 242 K CA 3.120 59.384 56.287 -0.038 0.000 0.930 242 K CB 0.217 32.708 32.500 -0.016 0.000 0.716 242 K HN -0.036 8.218 8.250 0.005 0.000 0.444 243 Q N -2.865 116.871 119.800 -0.108 0.000 2.212 243 Q HA -0.158 nan 4.340 nan 0.000 0.199 243 Q C 2.246 178.138 176.000 -0.181 0.000 0.950 243 Q CA 2.220 57.951 55.803 -0.119 0.000 0.863 243 Q CB -0.255 28.431 28.738 -0.086 0.000 0.944 243 Q HN -0.684 7.418 8.270 -0.103 0.106 0.465 244 L N 0.018 121.055 121.223 -0.310 0.000 2.017 244 L HA -0.177 nan 4.340 nan 0.000 0.208 244 L C 1.434 178.178 176.870 -0.209 0.000 1.073 244 L CA 2.666 57.295 54.840 -0.352 0.000 0.745 244 L CB 0.389 42.118 42.059 -0.549 0.000 0.894 244 L HN -0.108 7.816 8.230 -0.368 0.086 0.432 245 V N -3.894 115.940 119.914 -0.133 0.000 3.541 245 V HA -0.083 nan 4.120 nan 0.000 0.267 245 V C 0.083 176.206 176.094 0.047 0.000 1.213 245 V CA 0.788 63.086 62.300 -0.004 0.000 1.149 245 V CB -0.636 31.297 31.823 0.183 0.000 0.822 245 V HN -0.233 7.876 8.190 -0.136 0.000 0.462 246 G N -1.986 106.791 108.800 -0.038 0.000 2.199 246 G HA2 -0.280 nan 3.960 nan 0.000 0.254 246 G HA3 -0.280 nan 3.960 nan 0.000 0.254 246 G C -0.278 174.561 174.900 -0.101 0.000 0.982 246 G CA 0.581 45.651 45.100 -0.050 0.000 0.632 246 G HN -0.791 7.298 8.290 -0.072 0.157 0.529 247 V N -0.339 119.486 119.914 -0.149 0.000 2.924 247 V HA -0.024 nan 4.120 nan 0.000 0.305 247 V C -0.557 175.455 176.094 -0.136 0.000 1.073 247 V CA 0.827 62.994 62.300 -0.221 0.000 1.098 247 V CB 0.315 31.957 31.823 -0.302 0.000 1.000 247 V HN -0.769 7.295 8.190 -0.113 0.058 0.484 248 T N 3.216 117.690 114.554 -0.133 0.000 2.952 248 T HA 0.323 nan 4.350 nan 0.000 0.305 248 T C 0.101 174.763 174.700 -0.065 0.000 1.064 248 T CA -0.826 61.225 62.100 -0.082 0.000 1.008 248 T CB 2.846 71.671 68.868 -0.072 0.000 1.078 248 T HN -0.039 8.096 8.240 -0.174 0.000 0.459 249 E N 6.212 126.392 120.200 -0.033 0.000 2.219 249 E HA -0.379 nan 4.350 nan 0.000 0.198 249 E C 1.645 178.235 176.600 -0.018 0.000 0.998 249 E CA 3.306 59.700 56.400 -0.011 0.000 0.818 249 E CB -0.502 29.201 29.700 0.004 0.000 0.741 249 E HN 0.568 8.911 8.360 -0.029 0.000 0.477 250 R N -0.940 119.543 120.500 -0.027 0.000 2.285 250 R HA -0.163 nan 4.340 nan 0.000 0.213 250 R C 0.965 177.248 176.300 -0.028 0.000 1.068 250 R CA 1.740 57.825 56.100 -0.025 0.000 1.004 250 R CB -0.476 29.809 30.300 -0.025 0.000 0.873 250 R HN 0.322 8.540 8.270 -0.031 0.033 0.467 251 E N -5.586 114.586 120.200 -0.047 0.000 2.743 251 E HA 0.180 nan 4.350 nan 0.000 0.222 251 E C -1.323 175.250 176.600 -0.044 0.000 0.959 251 E CA -0.424 55.947 56.400 -0.048 0.000 1.198 251 E CB 1.226 30.852 29.700 -0.124 0.000 1.100 251 E HN 0.121 8.263 8.360 -0.059 0.183 0.518 252 S N -0.794 114.887 115.700 -0.032 0.000 2.720 252 S HA 0.310 nan 4.470 nan 0.000 0.287 252 S C -0.741 173.860 174.600 0.002 0.000 1.168 252 S CA -0.503 57.720 58.200 0.039 0.000 0.832 252 S CB 2.490 65.678 63.200 -0.020 0.000 1.166 252 S HN -0.655 7.522 8.310 -0.039 0.109 0.493 253 Y N -1.903 118.531 120.300 0.222 0.000 2.645 253 Y HA 0.099 nan 4.550 nan 0.000 0.307 253 Y C -0.300 175.666 175.900 0.111 0.000 1.151 253 Y CA -0.128 58.062 58.100 0.150 0.000 1.291 253 Y CB -0.784 37.770 38.460 0.156 0.000 1.135 253 Y HN 0.292 8.799 8.280 0.378 0.000 0.523 254 V N 1.566 121.595 119.914 0.192 0.000 2.508 254 V HA -0.130 nan 4.120 nan 0.000 0.281 254 V C 0.272 176.416 176.094 0.084 0.000 1.041 254 V CA 0.890 63.266 62.300 0.126 0.000 1.016 254 V CB -0.006 31.857 31.823 0.067 0.000 0.984 254 V HN -0.791 7.379 8.190 0.141 0.105 0.478 255 K N 5.485 125.924 120.400 0.065 0.000 2.137 255 K HA -0.057 nan 4.320 nan 0.000 0.202 255 K C 0.065 176.674 176.600 0.015 0.000 1.052 255 K CA 0.977 57.282 56.287 0.031 0.000 0.961 255 K CB -0.082 32.419 32.500 0.000 0.000 0.741 255 K HN 0.469 8.763 8.250 0.073 0.000 0.452 256 A N 0.000 122.830 122.820 0.017 0.000 2.254 256 A HA 0.000 nan 4.320 nan 0.000 0.244 256 A CA 0.000 52.045 52.037 0.013 0.000 0.836 256 A CB 0.000 19.013 19.000 0.022 0.000 0.831 256 A HN 0.000 8.166 8.150 0.027 0.000 0.486