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 1gwn_1_A DATA FIRST_RESID 22 DATA SEQUENCE VKcKIVVVGD SQCGKTALLH VFAKDCFPEN YVPTVFENYT ASFEIDTQRI DATA SEQUENCE ELSLWDTSGS PYYDNVRPLS YPDSDAVLIC FDISRPETLD SVLKKWKGEI DATA SEQUENCE QEFCPNTKML LVGCKSDLRT DVSTLVELSN HRQTPVSYDQ GANMAKQIGA DATA SEQUENCE ATYIECSALQ SENSVRDIFH VATLAcVNK 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 22 V HA 0.000 nan 4.120 nan 0.000 0.244 22 V C 0.000 176.128 176.094 0.057 0.000 1.182 22 V CA 0.000 62.326 62.300 0.043 0.000 1.235 22 V CB 0.000 31.845 31.823 0.036 0.000 1.184 23 K N 1.203 121.637 120.400 0.056 0.000 2.206 23 K HA 0.689 5.009 4.320 -0.000 0.000 0.264 23 K C -1.259 175.382 176.600 0.068 0.000 0.967 23 K CA -0.219 56.109 56.287 0.070 0.000 0.844 23 K CB 1.673 34.215 32.500 0.070 0.000 1.099 23 K HN 0.451 nan 8.250 nan 0.000 0.441 24 c N 2.012 120.660 118.600 0.079 0.000 2.482 24 c HA 0.355 4.925 4.570 -0.000 0.000 0.317 24 c C -0.141 174.014 174.090 0.109 0.000 1.197 24 c CA -0.957 55.417 56.329 0.076 0.000 1.432 24 c CB 1.440 43.983 42.510 0.056 0.000 2.062 24 c HN 0.833 nan 8.230 nan 0.000 0.471 25 K N 3.511 123.983 120.400 0.121 0.000 2.240 25 K HA 0.757 5.076 4.320 -0.000 0.000 0.271 25 K C -1.299 175.401 176.600 0.167 0.000 1.018 25 K CA -0.209 56.188 56.287 0.183 0.000 0.874 25 K CB 0.518 33.123 32.500 0.175 0.000 1.098 25 K HN 0.736 nan 8.250 nan 0.000 0.458 26 I N 4.630 125.337 120.570 0.229 0.000 2.466 26 I HA 0.270 4.440 4.170 -0.000 0.000 0.289 26 I C -0.918 175.370 176.117 0.285 0.000 1.026 26 I CA -1.187 60.232 61.300 0.199 0.000 1.078 26 I CB 2.115 40.224 38.000 0.183 0.000 1.249 26 I HN 0.285 nan 8.210 nan 0.000 0.429 27 V N 6.789 126.833 119.914 0.216 0.000 2.555 27 V HA 0.477 4.597 4.120 -0.000 0.000 0.302 27 V C -0.197 176.003 176.094 0.177 0.000 1.038 27 V CA -0.727 61.731 62.300 0.263 0.000 0.887 27 V CB 2.310 34.270 31.823 0.228 0.000 0.991 27 V HN 0.389 nan 8.190 nan 0.000 0.434 28 V N 5.358 125.388 119.914 0.192 0.000 2.417 28 V HA 0.740 4.860 4.120 -0.000 0.000 0.291 28 V C -0.146 175.962 176.094 0.023 0.000 1.024 28 V CA -0.485 61.866 62.300 0.085 0.000 0.861 28 V CB 1.658 33.547 31.823 0.110 0.000 0.985 28 V HN 0.786 nan 8.190 nan 0.000 0.436 29 V N 1.507 121.349 119.914 -0.120 0.000 3.130 29 V HA 1.166 5.285 4.120 -0.000 0.000 0.310 29 V C -0.076 175.609 176.094 -0.683 0.000 1.158 29 V CA -0.079 62.011 62.300 -0.350 0.000 1.029 29 V CB 1.741 33.395 31.823 -0.282 0.000 1.057 29 V HN 1.556 nan 8.190 nan 0.000 0.436 30 G N 0.506 108.543 108.800 -1.270 0.000 2.350 30 G HA2 0.358 4.318 3.960 -0.000 0.000 0.304 30 G HA3 0.358 4.318 3.960 -0.000 0.000 0.304 30 G C -1.782 172.825 174.900 -0.489 0.000 1.421 30 G CA -0.602 43.837 45.100 -1.101 0.000 0.934 30 G HN 0.923 nan 8.290 nan 0.000 0.632 31 D N 0.344 120.787 120.400 0.071 0.000 2.378 31 D HA 0.418 5.058 4.640 -0.000 0.000 0.238 31 D C 1.108 177.504 176.300 0.159 0.000 1.180 31 D CA 0.436 54.631 54.000 0.326 0.000 0.895 31 D CB 0.701 41.687 40.800 0.310 0.000 1.192 31 D HN 0.391 nan 8.370 nan 0.000 0.438 32 S N 1.080 116.893 115.700 0.189 0.000 2.552 32 S HA -0.028 4.442 4.470 -0.000 0.000 0.289 32 S C 0.684 175.331 174.600 0.077 0.000 1.304 32 S CA -0.034 58.254 58.200 0.147 0.000 1.063 32 S CB 0.486 63.793 63.200 0.177 0.000 0.848 32 S HN 0.432 nan 8.310 nan 0.000 0.499 33 Q N -1.437 118.388 119.800 0.042 0.000 2.460 33 Q HA -0.231 4.109 4.340 -0.000 0.000 0.248 33 Q C 1.123 177.092 176.000 -0.052 0.000 0.847 33 Q CA 0.971 56.721 55.803 -0.089 0.000 1.214 33 Q CB -2.637 25.988 28.738 -0.188 0.000 1.523 33 Q HN 1.066 nan 8.270 nan 0.000 0.602 34 C N -3.088 116.204 119.300 -0.014 0.000 2.594 34 C HA 0.554 5.014 4.460 -0.000 0.000 0.265 34 C C 1.632 176.589 174.990 -0.055 0.000 1.351 34 C CA 0.722 59.727 59.018 -0.023 0.000 1.744 34 C CB -0.062 27.676 27.740 -0.004 0.000 1.890 34 C HN 0.940 nan 8.230 nan 0.000 0.551 35 G N 0.548 109.319 108.800 -0.047 0.000 2.227 35 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.168 35 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.168 35 G C 0.799 175.670 174.900 -0.049 0.000 1.006 35 G CA 0.233 45.304 45.100 -0.048 0.000 0.684 35 G HN 0.497 nan 8.290 nan 0.000 0.489 36 K N 0.064 120.438 120.400 -0.043 0.000 1.991 36 K HA -0.082 4.238 4.320 -0.000 0.000 0.212 36 K C 2.533 179.132 176.600 -0.003 0.000 1.049 36 K CA 2.026 58.301 56.287 -0.020 0.000 0.932 36 K CB -0.385 32.102 32.500 -0.022 0.000 0.717 36 K HN 0.278 nan 8.250 nan 0.000 0.441 37 T N 0.953 115.475 114.554 -0.054 0.000 2.746 37 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 37 T C 1.968 176.506 174.700 -0.269 0.000 1.039 37 T CA 1.368 63.370 62.100 -0.163 0.000 1.142 37 T CB -0.249 68.477 68.868 -0.236 0.000 0.866 37 T HN 0.363 nan 8.240 nan 0.000 0.444 38 A N 1.264 123.934 122.820 -0.250 0.000 1.930 38 A HA 0.012 4.332 4.320 -0.000 0.000 0.217 38 A C 2.215 179.750 177.584 -0.082 0.000 1.175 38 A CA 1.225 53.058 52.037 -0.341 0.000 0.627 38 A CB -0.758 17.952 19.000 -0.483 0.000 0.815 38 A HN 0.418 nan 8.150 nan 0.000 0.443 39 L N -0.119 121.112 121.223 0.013 0.000 1.970 39 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 39 L C 2.282 179.293 176.870 0.234 0.000 1.071 39 L CA 1.990 56.913 54.840 0.138 0.000 0.751 39 L CB -0.670 41.454 42.059 0.108 0.000 0.889 39 L HN 0.383 nan 8.230 nan 0.000 0.432 40 L N -1.153 120.196 121.223 0.209 0.000 2.083 40 L HA -0.244 4.095 4.340 -0.000 0.000 0.209 40 L C 2.583 179.503 176.870 0.084 0.000 1.083 40 L CA 1.532 56.485 54.840 0.189 0.000 0.752 40 L CB -0.746 41.488 42.059 0.291 0.000 0.899 40 L HN 0.461 nan 8.230 nan 0.000 0.433 41 H N -1.571 117.444 119.070 -0.091 0.000 2.389 41 H HA -0.111 4.445 4.556 -0.000 0.000 0.299 41 H C 2.351 177.621 175.328 -0.097 0.000 1.081 41 H CA 1.026 56.980 56.048 -0.156 0.000 1.345 41 H CB 0.310 30.000 29.762 -0.120 0.000 1.393 41 H HN 0.116 nan 8.280 nan 0.000 0.520 42 V N 0.911 120.897 119.914 0.121 0.000 2.343 42 V HA -0.250 3.869 4.120 -0.000 0.000 0.247 42 V C 2.147 178.297 176.094 0.093 0.000 1.051 42 V CA 1.624 63.998 62.300 0.123 0.000 1.036 42 V CB -0.595 31.343 31.823 0.193 0.000 0.654 42 V HN 0.290 nan 8.190 nan 0.000 0.451 43 F N 1.469 121.392 119.950 -0.046 0.000 2.084 43 F HA -0.081 4.446 4.527 -0.000 0.000 0.296 43 F C 2.228 177.957 175.800 -0.120 0.000 1.111 43 F CA 1.584 59.502 58.000 -0.135 0.000 1.224 43 F CB -0.567 38.135 39.000 -0.496 0.000 0.991 43 F HN 0.072 nan 8.300 nan 0.000 0.471 44 A N -0.540 122.106 122.820 -0.290 0.000 2.016 44 A HA -0.004 4.316 4.320 -0.000 0.000 0.217 44 A C 1.735 179.119 177.584 -0.334 0.000 1.162 44 A CA 1.328 53.161 52.037 -0.340 0.000 0.662 44 A CB -0.304 18.401 19.000 -0.490 0.000 0.812 44 A HN 0.482 nan 8.150 nan 0.000 0.450 45 K N -1.400 118.839 120.400 -0.268 0.000 2.517 45 K HA 0.150 4.470 4.320 -0.000 0.000 0.210 45 K C -0.220 176.307 176.600 -0.122 0.000 1.166 45 K CA 0.368 56.528 56.287 -0.212 0.000 1.030 45 K CB 0.810 33.174 32.500 -0.226 0.000 0.974 45 K HN 0.144 nan 8.250 nan 0.000 0.585 46 D N 1.052 121.402 120.400 -0.083 0.000 2.701 46 D HA -0.220 4.420 4.640 -0.000 0.000 0.235 46 D C -1.414 174.901 176.300 0.025 0.000 1.155 46 D CA 0.568 54.561 54.000 -0.011 0.000 0.649 46 D CB -1.162 39.624 40.800 -0.023 0.000 1.050 46 D HN 0.333 nan 8.370 nan 0.000 0.425 47 C N 1.841 121.164 119.300 0.039 0.000 2.383 47 C HA 0.603 5.063 4.460 -0.000 0.000 0.330 47 C C -0.255 174.826 174.990 0.151 0.000 1.168 47 C CA -1.228 57.836 59.018 0.077 0.000 1.374 47 C CB -0.521 27.228 27.740 0.015 0.000 2.014 47 C HN 0.278 nan 8.230 nan 0.000 0.439 48 F N 8.678 128.661 119.950 0.056 0.000 2.495 48 F HA 0.463 4.990 4.527 -0.000 0.000 0.365 48 F C -1.678 174.170 175.800 0.080 0.000 1.090 48 F CA -1.514 56.527 58.000 0.068 0.000 1.235 48 F CB 0.916 39.943 39.000 0.045 0.000 1.119 48 F HN 0.503 nan 8.300 nan 0.000 0.562 49 P HA 0.035 nan 4.420 nan 0.000 0.271 49 P C -0.006 177.343 177.300 0.083 0.000 1.233 49 P CA 0.141 63.180 63.100 -0.102 0.000 0.764 49 P CB 0.753 32.308 31.700 -0.242 0.000 0.825 50 E N 1.750 122.036 120.200 0.143 0.000 2.051 50 E HA -0.072 4.278 4.350 -0.000 0.000 0.192 50 E C 0.347 177.034 176.600 0.145 0.000 0.991 50 E CA 1.434 57.935 56.400 0.168 0.000 0.799 50 E CB -0.115 29.654 29.700 0.115 0.000 0.748 50 E HN 0.541 nan 8.360 nan 0.000 0.449 51 N N -0.086 118.675 118.700 0.101 0.000 2.335 51 N HA 0.097 4.837 4.740 -0.000 0.000 0.304 51 N C -0.956 174.616 175.510 0.104 0.000 1.135 51 N CA -0.545 52.568 53.050 0.104 0.000 0.817 51 N CB 1.496 40.023 38.487 0.066 0.000 1.294 51 N HN -0.020 nan 8.380 nan 0.000 0.497 52 Y N 1.264 121.567 120.300 0.005 0.000 2.365 52 Y HA 0.388 4.938 4.550 -0.000 0.000 0.340 52 Y C -0.934 174.957 175.900 -0.014 0.000 1.016 52 Y CA -0.392 57.697 58.100 -0.018 0.000 1.196 52 Y CB 0.556 39.015 38.460 -0.001 0.000 1.167 52 Y HN 0.150 nan 8.280 nan 0.000 0.509 53 V N 9.128 128.600 119.914 -0.737 0.000 2.483 53 V HA 0.359 4.479 4.120 -0.000 0.000 0.297 53 V C -2.208 173.378 176.094 -0.846 0.000 1.027 53 V CA -2.092 59.776 62.300 -0.719 0.000 0.855 53 V CB 1.562 33.202 31.823 -0.304 0.000 0.995 53 V HN 0.749 nan 8.190 nan 0.000 0.424 54 P HA 0.123 nan 4.420 nan 0.000 0.262 54 P C -0.012 177.152 177.300 -0.227 0.000 1.182 54 P CA 0.369 63.257 63.100 -0.353 0.000 0.761 54 P CB 0.225 31.849 31.700 -0.127 0.000 0.795 55 T N 2.037 116.498 114.554 -0.155 0.000 2.909 55 T HA 0.220 4.570 4.350 -0.000 0.000 0.289 55 T C 1.397 175.918 174.700 -0.299 0.000 1.005 55 T CA -0.457 61.540 62.100 -0.172 0.000 1.084 55 T CB 1.165 69.972 68.868 -0.102 0.000 0.975 55 T HN 0.000 nan 8.240 nan 0.000 0.509 56 V N 1.187 120.885 119.914 -0.360 0.000 2.602 56 V HA 0.413 4.533 4.120 -0.000 0.000 0.235 56 V C -0.477 175.262 176.094 -0.592 0.000 1.087 56 V CA 0.743 62.640 62.300 -0.672 0.000 1.117 56 V CB 0.047 31.499 31.823 -0.619 0.000 0.820 56 V HN 0.707 nan 8.190 nan 0.000 0.490 57 F N -0.861 119.006 119.950 -0.139 0.000 2.641 57 F HA 0.712 5.239 4.527 -0.000 0.000 0.308 57 F C -0.503 175.236 175.800 -0.100 0.000 1.105 57 F CA -1.115 56.858 58.000 -0.044 0.000 0.964 57 F CB 2.083 41.105 39.000 0.037 0.000 1.294 57 F HN -0.043 nan 8.300 nan 0.000 0.442 58 E N 1.111 121.364 120.200 0.088 0.000 2.372 58 E HA 0.333 4.683 4.350 -0.000 0.000 0.279 58 E C -1.809 174.440 176.600 -0.584 0.000 0.946 58 E CA -0.792 55.451 56.400 -0.262 0.000 0.769 58 E CB 2.251 31.764 29.700 -0.312 0.000 1.230 58 E HN 0.587 nan 8.360 nan 0.000 0.442 59 N N 2.945 121.125 118.700 -0.866 0.000 2.295 59 N HA 0.321 5.061 4.740 -0.000 0.000 0.293 59 N C -1.747 173.263 175.510 -0.834 0.000 1.040 59 N CA -0.329 52.061 53.050 -1.100 0.000 0.840 59 N CB 1.024 38.631 38.487 -1.466 0.000 1.468 59 N HN 0.382 nan 8.380 nan 0.000 0.478 60 Y N 0.713 120.845 120.300 -0.279 0.000 2.338 60 Y HA 0.364 4.914 4.550 -0.000 0.000 0.333 60 Y C -0.198 175.662 175.900 -0.067 0.000 0.968 60 Y CA -0.866 57.154 58.100 -0.133 0.000 1.123 60 Y CB 2.002 40.431 38.460 -0.051 0.000 1.165 60 Y HN 0.172 nan 8.280 nan 0.000 0.452 61 T N 3.146 117.751 114.554 0.084 0.000 2.809 61 T HA 0.869 5.219 4.350 -0.000 0.000 0.284 61 T C -0.557 174.215 174.700 0.121 0.000 0.992 61 T CA -0.549 61.615 62.100 0.106 0.000 0.957 61 T CB 1.048 69.935 68.868 0.031 0.000 0.942 61 T HN 0.883 nan 8.240 nan 0.000 0.439 62 A N 2.311 125.264 122.820 0.222 0.000 2.586 62 A HA 0.776 5.096 4.320 -0.000 0.000 0.290 62 A C -0.662 177.007 177.584 0.141 0.000 1.086 62 A CA -1.064 51.008 52.037 0.058 0.000 0.665 62 A CB 0.828 19.705 19.000 -0.204 0.000 1.279 62 A HN 0.758 nan 8.150 nan 0.000 0.423 63 S N 0.307 115.982 115.700 -0.041 0.000 2.465 63 S HA 0.711 5.181 4.470 -0.000 0.000 0.279 63 S C -0.837 173.712 174.600 -0.086 0.000 1.201 63 S CA -0.135 58.090 58.200 0.043 0.000 1.053 63 S CB -0.258 62.936 63.200 -0.011 0.000 0.953 63 S HN 0.446 nan 8.310 nan 0.000 0.488 64 F N 0.232 120.174 119.950 -0.012 0.000 2.492 64 F HA 0.591 5.118 4.527 -0.000 0.000 0.327 64 F C 0.811 176.610 175.800 -0.002 0.000 1.079 64 F CA -0.950 57.034 58.000 -0.027 0.000 0.967 64 F CB 0.962 39.967 39.000 0.010 0.000 1.169 64 F HN 0.704 nan 8.300 nan 0.000 0.472 65 E N 3.467 123.760 120.200 0.155 0.000 2.089 65 E HA 0.548 4.898 4.350 -0.000 0.000 0.284 65 E C -0.887 175.789 176.600 0.127 0.000 1.023 65 E CA -0.547 55.914 56.400 0.101 0.000 0.819 65 E CB 0.387 30.118 29.700 0.051 0.000 1.076 65 E HN 0.469 nan 8.360 nan 0.000 0.396 66 I N 3.787 124.393 120.570 0.061 0.000 2.371 66 I HA 0.245 4.414 4.170 -0.000 0.000 0.282 66 I C 0.005 176.083 176.117 -0.065 0.000 1.031 66 I CA -0.158 61.093 61.300 -0.082 0.000 1.180 66 I CB 0.101 37.983 38.000 -0.197 0.000 1.336 66 I HN 0.721 nan 8.210 nan 0.000 0.467 67 D N 3.977 124.395 120.400 0.031 0.000 4.428 67 D HA -0.295 4.344 4.640 -0.000 0.000 0.207 67 D C 1.162 177.490 176.300 0.047 0.000 0.964 67 D CA 2.784 56.823 54.000 0.066 0.000 2.109 67 D CB -0.537 40.283 40.800 0.035 0.000 1.140 67 D HN 0.659 nan 8.370 nan 0.000 0.408 68 T N -0.742 113.827 114.554 0.025 0.000 2.977 68 T HA 0.396 4.746 4.350 -0.000 0.000 0.152 68 T C -0.015 174.697 174.700 0.021 0.000 0.867 68 T CA 1.074 63.188 62.100 0.024 0.000 0.917 68 T CB -0.451 68.430 68.868 0.020 0.000 2.051 68 T HN 0.342 nan 8.240 nan 0.000 0.350 69 Q N 2.021 121.830 119.800 0.015 0.000 3.389 69 Q HA -0.137 4.203 4.340 -0.000 0.000 0.348 69 Q C -0.617 175.400 176.000 0.028 0.000 1.414 69 Q CA 0.373 56.186 55.803 0.017 0.000 0.848 69 Q CB 0.143 28.887 28.738 0.009 0.000 1.262 69 Q HN 0.416 nan 8.270 nan 0.000 0.561 70 R N 3.781 124.302 120.500 0.034 0.000 2.298 70 R HA 0.344 4.684 4.340 -0.000 0.000 0.310 70 R C -0.601 175.738 176.300 0.065 0.000 1.068 70 R CA -0.347 55.783 56.100 0.051 0.000 0.957 70 R CB 0.240 30.563 30.300 0.038 0.000 1.003 70 R HN 0.480 nan 8.270 nan 0.000 0.454 71 I N 1.447 122.079 120.570 0.103 0.000 2.498 71 I HA 0.166 4.336 4.170 -0.000 0.000 0.290 71 I C 0.092 176.314 176.117 0.175 0.000 1.032 71 I CA -0.855 60.510 61.300 0.107 0.000 1.073 71 I CB 1.846 39.893 38.000 0.078 0.000 1.251 71 I HN 0.352 nan 8.210 nan 0.000 0.426 72 E N 5.388 125.673 120.200 0.142 0.000 2.052 72 E HA 0.449 4.799 4.350 -0.000 0.000 0.283 72 E C -1.365 175.336 176.600 0.169 0.000 1.071 72 E CA -0.278 56.227 56.400 0.174 0.000 0.851 72 E CB 0.399 30.166 29.700 0.113 0.000 1.066 72 E HN 0.319 nan 8.360 nan 0.000 0.396 73 L N 3.476 124.830 121.223 0.219 0.000 2.307 73 L HA 0.394 4.734 4.340 -0.000 0.000 0.282 73 L C -0.148 176.819 176.870 0.162 0.000 1.051 73 L CA -0.210 54.692 54.840 0.103 0.000 0.804 73 L CB 1.608 43.567 42.059 -0.167 0.000 1.197 73 L HN 0.485 nan 8.230 nan 0.000 0.431 74 S N 4.980 120.773 115.700 0.156 0.000 2.520 74 S HA 0.624 5.093 4.470 -0.000 0.000 0.324 74 S C -0.681 174.041 174.600 0.204 0.000 1.069 74 S CA -0.628 57.672 58.200 0.166 0.000 1.121 74 S CB -0.057 63.278 63.200 0.224 0.000 0.971 74 S HN 0.449 nan 8.310 nan 0.000 0.463 75 L N 5.009 126.311 121.223 0.132 0.000 2.272 75 L HA 0.565 4.905 4.340 -0.000 0.000 0.289 75 L C -1.038 175.865 176.870 0.054 0.000 1.032 75 L CA -0.687 54.281 54.840 0.214 0.000 0.810 75 L CB 0.957 43.195 42.059 0.298 0.000 1.205 75 L HN 0.646 nan 8.230 nan 0.000 0.422 76 W N 2.282 123.668 121.300 0.143 0.000 2.417 76 W HA 0.335 4.994 4.660 -0.000 0.000 0.315 76 W C -0.040 176.561 176.519 0.137 0.000 1.045 76 W CA -0.277 57.121 57.345 0.089 0.000 1.221 76 W CB 1.451 30.958 29.460 0.077 0.000 1.309 76 W HN 0.314 nan 8.180 nan 0.000 0.453 77 D N 1.697 122.259 120.400 0.269 0.000 2.193 77 D HA 0.549 5.189 4.640 -0.000 0.000 0.249 77 D C -0.025 176.433 176.300 0.264 0.000 1.034 77 D CA 0.161 54.297 54.000 0.228 0.000 0.902 77 D CB 1.490 42.379 40.800 0.148 0.000 1.182 77 D HN 0.349 nan 8.370 nan 0.000 0.436 78 T N -1.188 113.463 114.554 0.162 0.000 2.838 78 T HA 0.471 4.821 4.350 -0.000 0.000 0.292 78 T C -0.318 174.349 174.700 -0.055 0.000 1.113 78 T CA -0.914 61.230 62.100 0.074 0.000 1.008 78 T CB 1.122 70.077 68.868 0.144 0.000 1.259 78 T HN 0.132 nan 8.240 nan 0.000 0.520 79 S N -0.763 114.839 115.700 -0.164 0.000 2.523 79 S HA 0.478 4.948 4.470 -0.000 0.000 0.275 79 S C 1.486 176.145 174.600 0.099 0.000 1.281 79 S CA -0.099 58.044 58.200 -0.096 0.000 1.050 79 S CB 0.068 63.124 63.200 -0.240 0.000 0.937 79 S HN 1.077 nan 8.310 nan 0.000 0.492 80 G N 2.886 111.769 108.800 0.138 0.000 2.848 80 G HA2 0.073 4.033 3.960 -0.000 0.000 0.208 80 G HA3 0.073 4.033 3.960 -0.000 0.000 0.208 80 G C 0.516 175.639 174.900 0.371 0.000 1.152 80 G CA 0.060 45.325 45.100 0.274 0.000 0.789 80 G HN 0.707 nan 8.290 nan 0.000 0.531 81 S N 0.309 116.192 115.700 0.304 0.000 2.537 81 S HA 0.410 4.880 4.470 -0.000 0.000 0.275 81 S C -1.205 173.534 174.600 0.232 0.000 1.272 81 S CA -1.339 57.036 58.200 0.292 0.000 1.050 81 S CB 1.837 65.263 63.200 0.376 0.000 0.961 81 S HN -0.073 nan 8.310 nan 0.000 0.496 82 P HA -0.030 nan 4.420 nan 0.000 0.222 82 P C 0.299 177.527 177.300 -0.121 0.000 1.147 82 P CA 0.955 64.003 63.100 -0.087 0.000 0.790 82 P CB -0.062 31.489 31.700 -0.248 0.000 0.780 83 Y N -2.749 117.541 120.300 -0.017 0.000 2.574 83 Y HA -0.084 4.466 4.550 -0.000 0.000 0.294 83 Y C 1.197 176.878 175.900 -0.365 0.000 1.142 83 Y CA 1.071 59.064 58.100 -0.178 0.000 1.314 83 Y CB -0.846 37.487 38.460 -0.211 0.000 0.991 83 Y HN 0.068 nan 8.280 nan 0.000 0.555 84 Y N -1.147 119.202 120.300 0.081 0.000 2.636 84 Y HA 0.116 4.665 4.550 -0.000 0.000 0.260 84 Y C 1.187 177.073 175.900 -0.024 0.000 1.177 84 Y CA -0.770 57.327 58.100 -0.006 0.000 1.209 84 Y CB 0.017 38.422 38.460 -0.092 0.000 1.166 84 Y HN 0.013 nan 8.280 nan 0.000 0.531 85 D N 0.469 120.915 120.400 0.076 0.000 2.221 85 D HA -0.185 4.455 4.640 -0.000 0.000 0.204 85 D C 1.753 178.067 176.300 0.023 0.000 0.982 85 D CA 1.351 55.379 54.000 0.047 0.000 0.857 85 D CB -0.129 40.673 40.800 0.002 0.000 0.934 85 D HN 0.496 nan 8.370 nan 0.000 0.475 86 N N 0.536 119.246 118.700 0.016 0.000 2.409 86 N HA -0.109 4.631 4.740 -0.000 0.000 0.179 86 N C 1.679 177.196 175.510 0.011 0.000 1.032 86 N CA 1.258 54.315 53.050 0.011 0.000 0.898 86 N CB -0.243 38.248 38.487 0.007 0.000 0.971 86 N HN 0.327 nan 8.380 nan 0.000 0.441 87 V N -3.352 116.589 119.914 0.045 0.000 3.645 87 V HA 0.333 4.453 4.120 -0.000 0.000 0.275 87 V C 2.367 178.523 176.094 0.104 0.000 1.356 87 V CA -0.019 62.336 62.300 0.091 0.000 1.051 87 V CB -0.422 31.525 31.823 0.206 0.000 0.828 87 V HN -0.008 nan 8.190 nan 0.000 0.441 88 R N 1.792 122.284 120.500 -0.014 0.000 2.096 88 R HA -0.081 4.259 4.340 -0.000 0.000 0.240 88 R C -0.377 175.649 176.300 -0.458 0.000 1.139 88 R CA 2.599 58.647 56.100 -0.086 0.000 0.952 88 R CB -1.352 28.923 30.300 -0.042 0.000 0.854 88 R HN 0.485 nan 8.270 nan 0.000 0.436 89 P HA -0.104 nan 4.420 nan 0.000 0.225 89 P C 0.723 177.585 177.300 -0.730 0.000 1.148 89 P CA 1.010 63.408 63.100 -1.170 0.000 0.779 89 P CB -0.045 30.778 31.700 -1.462 0.000 0.780 90 L N -0.475 120.501 121.223 -0.412 0.000 2.261 90 L HA -0.151 4.188 4.340 -0.000 0.000 0.216 90 L C 2.146 178.732 176.870 -0.473 0.000 1.114 90 L CA 1.795 56.444 54.840 -0.319 0.000 0.777 90 L CB -1.015 40.935 42.059 -0.182 0.000 0.910 90 L HN 0.155 nan 8.230 nan 0.000 0.440 91 S N -2.187 113.147 115.700 -0.609 0.000 2.558 91 S HA -0.042 4.428 4.470 -0.000 0.000 0.217 91 S C 1.637 175.907 174.600 -0.549 0.000 0.975 91 S CA -0.017 57.684 58.200 -0.832 0.000 0.912 91 S CB -0.237 62.573 63.200 -0.651 0.000 0.776 91 S HN 0.312 nan 8.310 nan 0.000 0.526 92 Y N 2.091 122.194 120.300 -0.327 0.000 2.365 92 Y HA 0.336 4.885 4.550 -0.000 0.000 0.293 92 Y C -1.837 173.966 175.900 -0.161 0.000 1.119 92 Y CA -2.025 55.957 58.100 -0.197 0.000 1.203 92 Y CB -2.067 36.346 38.460 -0.079 0.000 1.026 92 Y HN 0.221 nan 8.280 nan 0.000 0.549 93 P HA -0.031 nan 4.420 nan 0.000 0.264 93 P C 0.054 177.333 177.300 -0.034 0.000 1.183 93 P CA 0.985 64.080 63.100 -0.008 0.000 0.763 93 P CB 0.241 31.920 31.700 -0.036 0.000 0.807 94 D N -0.516 119.885 120.400 0.002 0.000 2.870 94 D HA -0.134 4.506 4.640 -0.000 0.000 0.228 94 D C -0.567 175.739 176.300 0.010 0.000 1.147 94 D CA 1.002 55.006 54.000 0.007 0.000 0.757 94 D CB -1.423 39.380 40.800 0.006 0.000 1.091 94 D HN 0.297 nan 8.370 nan 0.000 0.429 95 S N 0.288 115.992 115.700 0.007 0.000 2.548 95 S HA 0.088 4.558 4.470 -0.000 0.000 0.277 95 S C 1.208 175.822 174.600 0.024 0.000 1.315 95 S CA -0.473 57.738 58.200 0.018 0.000 1.050 95 S CB 1.478 64.682 63.200 0.007 0.000 0.918 95 S HN 0.076 nan 8.310 nan 0.000 0.497 96 D N 0.983 121.405 120.400 0.037 0.000 2.301 96 D HA 0.262 4.902 4.640 -0.000 0.000 0.206 96 D C 0.405 176.716 176.300 0.018 0.000 0.979 96 D CA 0.497 54.515 54.000 0.029 0.000 0.874 96 D CB 0.436 41.259 40.800 0.038 0.000 0.968 96 D HN 0.548 nan 8.370 nan 0.000 0.510 97 A N 0.352 123.186 122.820 0.023 0.000 2.572 97 A HA 0.558 4.878 4.320 -0.000 0.000 0.295 97 A C -1.274 176.313 177.584 0.005 0.000 1.072 97 A CA -0.517 51.523 52.037 0.004 0.000 0.691 97 A CB 2.019 21.015 19.000 -0.006 0.000 1.291 97 A HN -0.103 nan 8.150 nan 0.000 0.404 98 V N 2.292 122.194 119.914 -0.019 0.000 2.444 98 V HA 0.395 4.515 4.120 -0.000 0.000 0.294 98 V C -0.542 175.528 176.094 -0.040 0.000 1.022 98 V CA -0.298 61.986 62.300 -0.027 0.000 0.850 98 V CB 1.447 33.230 31.823 -0.067 0.000 0.992 98 V HN 0.723 nan 8.190 nan 0.000 0.426 99 L N 6.155 127.351 121.223 -0.046 0.000 2.255 99 L HA 0.533 4.873 4.340 -0.000 0.000 0.289 99 L C -0.353 176.466 176.870 -0.085 0.000 1.046 99 L CA -0.208 54.580 54.840 -0.086 0.000 0.816 99 L CB 0.996 42.973 42.059 -0.135 0.000 1.197 99 L HN 0.487 nan 8.230 nan 0.000 0.427 100 I N 2.855 123.388 120.570 -0.061 0.000 2.312 100 I HA 0.223 4.393 4.170 -0.000 0.000 0.291 100 I C -0.128 175.963 176.117 -0.044 0.000 1.031 100 I CA -0.167 61.090 61.300 -0.073 0.000 1.293 100 I CB 1.145 39.160 38.000 0.026 0.000 1.403 100 I HN 0.611 nan 8.210 nan 0.000 0.484 101 C N 6.579 125.800 119.300 -0.131 0.000 2.454 101 C HA 0.758 5.218 4.460 -0.000 0.000 0.336 101 C C -0.128 174.875 174.990 0.021 0.000 1.189 101 C CA -0.581 58.377 59.018 -0.101 0.000 1.877 101 C CB 0.897 28.536 27.740 -0.170 0.000 2.348 101 C HN 0.694 nan 8.230 nan 0.000 0.508 102 F N -0.333 119.587 119.950 -0.050 0.000 2.664 102 F HA 0.690 5.217 4.527 -0.000 0.000 0.317 102 F C -0.957 174.844 175.800 0.001 0.000 1.108 102 F CA -1.128 56.868 58.000 -0.006 0.000 0.957 102 F CB 0.798 39.821 39.000 0.038 0.000 1.365 102 F HN 0.360 nan 8.300 nan 0.000 0.475 103 D N 1.531 121.987 120.400 0.092 0.000 2.329 103 D HA 0.343 4.983 4.640 -0.000 0.000 0.232 103 D C 0.957 177.349 176.300 0.153 0.000 1.088 103 D CA -0.271 53.733 54.000 0.008 0.000 0.835 103 D CB 1.179 42.011 40.800 0.054 0.000 1.078 103 D HN 0.678 nan 8.370 nan 0.000 0.495 104 I N 2.231 122.812 120.570 0.018 0.000 2.423 104 I HA -0.265 3.905 4.170 -0.000 0.000 0.254 104 I C 2.046 178.247 176.117 0.141 0.000 1.151 104 I CA 1.060 62.455 61.300 0.159 0.000 1.421 104 I CB -0.042 37.994 38.000 0.060 0.000 1.079 104 I HN 0.366 nan 8.210 nan 0.000 0.431 105 S N 0.319 116.072 115.700 0.089 0.000 2.603 105 S HA 0.111 4.581 4.470 -0.000 0.000 0.220 105 S C 0.873 175.521 174.600 0.081 0.000 0.967 105 S CA -0.214 58.031 58.200 0.075 0.000 0.920 105 S CB -0.004 63.225 63.200 0.048 0.000 0.773 105 S HN 0.368 nan 8.310 nan 0.000 0.529 106 R N 1.042 121.605 120.500 0.106 0.000 2.607 106 R HA 0.304 4.644 4.340 -0.000 0.000 0.278 106 R C -2.636 173.729 176.300 0.108 0.000 1.637 106 R CA -1.753 54.401 56.100 0.090 0.000 1.325 106 R CB 1.382 31.727 30.300 0.074 0.000 1.211 106 R HN 0.123 nan 8.270 nan 0.000 0.565 107 P HA -0.206 nan 4.420 nan 0.000 0.217 107 P C 0.507 177.821 177.300 0.023 0.000 1.148 107 P CA 1.286 64.414 63.100 0.046 0.000 0.828 107 P CB 0.349 32.062 31.700 0.022 0.000 0.783 108 E N -0.518 119.698 120.200 0.027 0.000 2.171 108 E HA -0.179 4.171 4.350 -0.000 0.000 0.197 108 E C 1.879 178.514 176.600 0.059 0.000 0.997 108 E CA 1.878 58.292 56.400 0.023 0.000 0.810 108 E CB -0.893 28.815 29.700 0.012 0.000 0.738 108 E HN 0.442 nan 8.360 nan 0.000 0.467 109 T N -0.195 114.424 114.554 0.108 0.000 2.962 109 T HA -0.111 4.239 4.350 -0.000 0.000 0.270 109 T C 1.878 176.678 174.700 0.166 0.000 1.088 109 T CA 0.590 62.800 62.100 0.184 0.000 1.127 109 T CB -0.090 68.918 68.868 0.234 0.000 0.883 109 T HN 0.036 nan 8.240 nan 0.000 0.493 110 L N 1.696 122.926 121.223 0.011 0.000 2.095 110 L HA 0.154 4.494 4.340 -0.000 0.000 0.204 110 L C 2.133 178.938 176.870 -0.109 0.000 1.080 110 L CA 1.845 56.538 54.840 -0.246 0.000 0.759 110 L CB -0.883 40.886 42.059 -0.483 0.000 0.914 110 L HN 0.175 nan 8.230 nan 0.000 0.439 111 D N -1.188 119.180 120.400 -0.054 0.000 2.149 111 D HA -0.180 4.459 4.640 -0.000 0.000 0.198 111 D C 2.076 178.377 176.300 0.001 0.000 0.990 111 D CA 1.421 55.399 54.000 -0.036 0.000 0.839 111 D CB 0.111 40.892 40.800 -0.031 0.000 0.948 111 D HN 0.377 nan 8.370 nan 0.000 0.460 112 S N -0.628 115.107 115.700 0.059 0.000 2.399 112 S HA -0.166 4.304 4.470 -0.000 0.000 0.231 112 S C 2.236 176.944 174.600 0.180 0.000 1.022 112 S CA 1.092 59.343 58.200 0.085 0.000 0.983 112 S CB -0.437 62.893 63.200 0.217 0.000 0.803 112 S HN 0.438 nan 8.310 nan 0.000 0.480 113 V N 0.976 121.047 119.914 0.261 0.000 2.407 113 V HA -0.070 4.050 4.120 -0.000 0.000 0.248 113 V C 1.994 178.176 176.094 0.147 0.000 1.055 113 V CA 1.571 64.064 62.300 0.322 0.000 1.049 113 V CB -0.640 31.306 31.823 0.204 0.000 0.662 113 V HN 0.402 nan 8.190 nan 0.000 0.455 114 L N 0.337 121.586 121.223 0.042 0.000 2.072 114 L HA 0.077 4.417 4.340 -0.000 0.000 0.205 114 L C 2.412 179.270 176.870 -0.020 0.000 1.079 114 L CA 1.899 56.738 54.840 -0.001 0.000 0.752 114 L CB -0.816 41.221 42.059 -0.036 0.000 0.906 114 L HN 0.222 nan 8.230 nan 0.000 0.436 115 K N -0.463 119.912 120.400 -0.042 0.000 2.314 115 K HA 0.003 4.323 4.320 -0.000 0.000 0.198 115 K C 1.708 178.235 176.600 -0.122 0.000 1.045 115 K CA 0.821 57.063 56.287 -0.074 0.000 0.988 115 K CB 0.359 32.814 32.500 -0.076 0.000 0.783 115 K HN 0.415 nan 8.250 nan 0.000 0.484 116 K N -0.864 119.422 120.400 -0.189 0.000 2.509 116 K HA 0.050 4.370 4.320 -0.000 0.000 0.205 116 K C 1.596 178.025 176.600 -0.284 0.000 1.336 116 K CA -0.074 56.005 56.287 -0.346 0.000 0.912 116 K CB -0.135 31.968 32.500 -0.661 0.000 1.568 116 K HN -0.054 nan 8.250 nan 0.000 0.475 117 W N 2.607 123.934 121.300 0.045 0.000 2.355 117 W HA -0.042 4.617 4.660 -0.000 0.000 0.309 117 W C 2.234 178.773 176.519 0.035 0.000 1.206 117 W CA 1.223 58.602 57.345 0.057 0.000 1.284 117 W CB -0.135 29.364 29.460 0.064 0.000 1.145 117 W HN 0.163 nan 8.180 nan 0.000 0.502 118 K N 0.593 121.116 120.400 0.206 0.000 2.020 118 K HA -0.203 4.117 4.320 -0.000 0.000 0.212 118 K C 2.273 178.911 176.600 0.063 0.000 1.050 118 K CA 2.107 58.458 56.287 0.106 0.000 0.929 118 K CB -0.955 31.579 32.500 0.057 0.000 0.714 118 K HN 0.234 nan 8.250 nan 0.000 0.443 119 G N 0.816 109.635 108.800 0.031 0.000 2.440 119 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.218 119 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.218 119 G C 1.378 176.294 174.900 0.026 0.000 1.154 119 G CA 1.093 46.193 45.100 0.000 0.000 0.767 119 G HN 0.579 nan 8.290 nan 0.000 0.552 120 E N -0.145 120.115 120.200 0.099 0.000 2.047 120 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 120 E C 2.482 179.242 176.600 0.267 0.000 0.987 120 E CA 0.656 57.206 56.400 0.249 0.000 0.799 120 E CB -0.061 29.836 29.700 0.329 0.000 0.752 120 E HN 0.301 nan 8.360 nan 0.000 0.449 121 I N 1.234 121.886 120.570 0.137 0.000 2.202 121 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 121 I C 2.438 178.553 176.117 -0.004 0.000 1.091 121 I CA 1.347 62.639 61.300 -0.013 0.000 1.368 121 I CB -1.397 36.576 38.000 -0.045 0.000 1.058 121 I HN 0.258 nan 8.210 nan 0.000 0.410 122 Q N 0.342 120.142 119.800 -0.000 0.000 2.112 122 Q HA -0.269 4.071 4.340 -0.000 0.000 0.206 122 Q C 2.230 178.189 176.000 -0.068 0.000 0.987 122 Q CA 2.117 57.903 55.803 -0.028 0.000 0.858 122 Q CB -0.154 28.569 28.738 -0.026 0.000 0.905 122 Q HN 0.530 nan 8.270 nan 0.000 0.420 123 E N -0.463 119.663 120.200 -0.123 0.000 2.072 123 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 123 E C 1.228 177.591 176.600 -0.394 0.000 0.985 123 E CA 1.072 57.283 56.400 -0.315 0.000 0.801 123 E CB 0.069 29.450 29.700 -0.532 0.000 0.750 123 E HN 0.316 nan 8.360 nan 0.000 0.452 124 F N -0.701 119.277 119.950 0.047 0.000 2.656 124 F HA 0.186 4.713 4.527 -0.000 0.000 0.291 124 F C 0.991 176.804 175.800 0.021 0.000 1.122 124 F CA -0.146 57.904 58.000 0.085 0.000 1.427 124 F CB 0.705 39.871 39.000 0.277 0.000 1.125 124 F HN 0.007 nan 8.300 nan 0.000 0.583 125 C N 2.351 121.706 119.300 0.092 0.000 3.276 125 C HA 0.266 4.726 4.460 -0.000 0.000 0.226 125 C C -0.978 174.010 174.990 -0.004 0.000 1.502 125 C CA -1.419 57.611 59.018 0.021 0.000 1.488 125 C CB -0.437 27.266 27.740 -0.061 0.000 2.014 125 C HN 0.123 nan 8.230 nan 0.000 0.492 126 P HA -0.154 nan 4.420 nan 0.000 0.216 126 P C 0.686 177.981 177.300 -0.009 0.000 1.150 126 P CA 1.683 64.775 63.100 -0.014 0.000 0.843 126 P CB 0.175 31.864 31.700 -0.017 0.000 0.787 127 N N -0.772 117.927 118.700 -0.003 0.000 2.251 127 N HA 0.064 4.804 4.740 -0.000 0.000 0.217 127 N C 0.032 175.541 175.510 -0.002 0.000 1.124 127 N CA 0.375 53.424 53.050 -0.002 0.000 0.843 127 N CB 0.206 38.694 38.487 0.002 0.000 1.024 127 N HN 0.164 nan 8.380 nan 0.000 0.501 128 T N 0.642 115.192 114.554 -0.008 0.000 2.907 128 T HA 0.252 4.602 4.350 -0.000 0.000 0.284 128 T C 0.523 175.215 174.700 -0.013 0.000 1.004 128 T CA -0.497 61.597 62.100 -0.011 0.000 1.063 128 T CB 2.024 70.879 68.868 -0.021 0.000 0.992 128 T HN -0.128 nan 8.240 nan 0.000 0.483 129 K N 2.674 123.068 120.400 -0.009 0.000 2.322 129 K HA 0.370 4.690 4.320 -0.000 0.000 0.283 129 K C -0.311 176.280 176.600 -0.015 0.000 1.042 129 K CA 0.000 56.282 56.287 -0.009 0.000 0.958 129 K CB 0.616 33.112 32.500 -0.007 0.000 0.984 129 K HN 0.531 nan 8.250 nan 0.000 0.473 130 M N 3.763 123.356 119.600 -0.011 0.000 2.364 130 M HA 0.359 4.839 4.480 -0.000 0.000 0.334 130 M C -0.923 175.372 176.300 -0.008 0.000 1.107 130 M CA -1.066 54.227 55.300 -0.012 0.000 0.988 130 M CB 1.205 33.806 32.600 0.001 0.000 1.673 130 M HN 0.155 nan 8.290 nan 0.000 0.441 131 L N 3.127 124.336 121.223 -0.023 0.000 2.329 131 L HA 0.563 4.903 4.340 -0.000 0.000 0.279 131 L C -0.769 176.101 176.870 0.000 0.000 1.014 131 L CA -0.309 54.517 54.840 -0.024 0.000 0.814 131 L CB 1.738 43.749 42.059 -0.078 0.000 1.257 131 L HN 0.650 nan 8.230 nan 0.000 0.424 132 L N 4.006 125.266 121.223 0.062 0.000 2.264 132 L HA 0.584 4.923 4.340 -0.000 0.000 0.289 132 L C -1.150 175.768 176.870 0.080 0.000 1.044 132 L CA -0.511 54.423 54.840 0.157 0.000 0.807 132 L CB 1.318 43.551 42.059 0.290 0.000 1.192 132 L HN 0.340 nan 8.230 nan 0.000 0.425 133 V N 4.515 124.432 119.914 0.005 0.000 2.409 133 V HA 0.411 4.531 4.120 -0.000 0.000 0.290 133 V C 0.588 176.440 176.094 -0.403 0.000 1.017 133 V CA -0.631 61.535 62.300 -0.223 0.000 0.841 133 V CB 1.516 33.194 31.823 -0.241 0.000 1.003 133 V HN 0.880 nan 8.190 nan 0.000 0.426 134 G N 3.269 111.713 108.800 -0.592 0.000 2.339 134 G HA2 0.456 4.415 3.960 -0.000 0.000 0.287 134 G HA3 0.456 4.415 3.960 -0.000 0.000 0.287 134 G C -0.197 174.338 174.900 -0.608 0.000 1.163 134 G CA -0.109 44.343 45.100 -1.080 0.000 0.872 134 G HN 0.748 nan 8.290 nan 0.000 0.464 135 C N 1.313 120.273 119.300 -0.568 0.000 2.401 135 C HA 0.610 5.070 4.460 -0.000 0.000 0.356 135 C C 0.660 175.548 174.990 -0.169 0.000 1.192 135 C CA -0.798 58.054 59.018 -0.277 0.000 2.028 135 C CB 1.407 29.021 27.740 -0.210 0.000 2.344 135 C HN 0.943 nan 8.230 nan 0.000 0.525 136 K N 0.287 120.642 120.400 -0.074 0.000 3.096 136 K HA -0.188 4.132 4.320 -0.000 0.000 0.266 136 K C 1.161 177.749 176.600 -0.021 0.000 1.043 136 K CA 0.694 56.967 56.287 -0.024 0.000 0.758 136 K CB -1.785 30.709 32.500 -0.010 0.000 1.260 136 K HN 0.927 nan 8.250 nan 0.000 0.481 137 S N 0.527 116.211 115.700 -0.027 0.000 2.419 137 S HA -0.216 4.254 4.470 -0.000 0.000 0.235 137 S C 1.551 176.161 174.600 0.016 0.000 1.019 137 S CA 1.459 59.660 58.200 0.002 0.000 0.982 137 S CB -0.218 62.988 63.200 0.009 0.000 0.789 137 S HN 0.588 nan 8.310 nan 0.000 0.490 138 D N 1.028 121.432 120.400 0.006 0.000 2.309 138 D HA -0.100 4.540 4.640 -0.000 0.000 0.212 138 D C 1.518 177.823 176.300 0.008 0.000 0.968 138 D CA 0.491 54.493 54.000 0.003 0.000 0.882 138 D CB -0.265 40.528 40.800 -0.012 0.000 0.918 138 D HN 0.355 nan 8.370 nan 0.000 0.503 139 L N 0.763 121.995 121.223 0.014 0.000 2.552 139 L HA 0.087 4.427 4.340 -0.000 0.000 0.227 139 L C 2.403 179.291 176.870 0.029 0.000 1.146 139 L CA 0.510 55.362 54.840 0.019 0.000 0.858 139 L CB -0.770 41.302 42.059 0.022 0.000 0.969 139 L HN -0.037 nan 8.230 nan 0.000 0.451 140 R N -0.743 119.779 120.500 0.035 0.000 2.189 140 R HA -0.059 4.281 4.340 -0.000 0.000 0.223 140 R C 1.250 177.570 176.300 0.034 0.000 1.092 140 R CA 1.559 57.686 56.100 0.044 0.000 0.989 140 R CB -0.122 30.210 30.300 0.054 0.000 0.876 140 R HN 0.496 nan 8.270 nan 0.000 0.457 141 T N -3.122 111.447 114.554 0.024 0.000 3.182 141 T HA 0.076 4.425 4.350 -0.000 0.000 0.277 141 T C -0.321 174.386 174.700 0.012 0.000 1.013 141 T CA -0.556 61.554 62.100 0.018 0.000 0.900 141 T CB 0.222 69.098 68.868 0.013 0.000 1.098 141 T HN -0.096 nan 8.240 nan 0.000 0.543 142 D N 0.993 121.401 120.400 0.014 0.000 2.347 142 D HA 0.276 4.916 4.640 -0.000 0.000 0.235 142 D C 1.297 177.605 176.300 0.014 0.000 1.149 142 D CA -0.439 53.568 54.000 0.010 0.000 0.850 142 D CB 1.583 42.389 40.800 0.010 0.000 1.061 142 D HN -0.075 nan 8.370 nan 0.000 0.487 143 V N 3.647 123.567 119.914 0.010 0.000 2.392 143 V HA -0.217 3.902 4.120 -0.000 0.000 0.249 143 V C 1.885 177.987 176.094 0.013 0.000 1.059 143 V CA 2.234 64.541 62.300 0.011 0.000 1.051 143 V CB -0.299 31.528 31.823 0.007 0.000 0.658 143 V HN 0.661 nan 8.190 nan 0.000 0.455 144 S N -0.599 115.108 115.700 0.012 0.000 2.368 144 S HA -0.198 4.272 4.470 -0.000 0.000 0.225 144 S C 1.916 176.529 174.600 0.022 0.000 1.030 144 S CA 2.026 60.235 58.200 0.015 0.000 0.999 144 S CB -0.422 62.787 63.200 0.014 0.000 0.844 144 S HN 0.764 nan 8.310 nan 0.000 0.459 145 T N 2.502 117.070 114.554 0.024 0.000 2.777 145 T HA 0.088 4.438 4.350 -0.000 0.000 0.266 145 T C 1.737 176.460 174.700 0.038 0.000 1.040 145 T CA 0.851 62.971 62.100 0.033 0.000 1.141 145 T CB -0.323 68.564 68.868 0.032 0.000 0.868 145 T HN 0.239 nan 8.240 nan 0.000 0.444 146 L N 0.648 121.889 121.223 0.031 0.000 2.141 146 L HA -0.047 4.293 4.340 -0.000 0.000 0.209 146 L C 2.549 179.435 176.870 0.027 0.000 1.094 146 L CA 0.684 55.543 54.840 0.031 0.000 0.763 146 L CB -0.450 41.624 42.059 0.025 0.000 0.908 146 L HN 0.149 nan 8.230 nan 0.000 0.437 147 V N -0.806 119.120 119.914 0.019 0.000 2.379 147 V HA -0.172 3.947 4.120 -0.000 0.000 0.245 147 V C 2.465 178.564 176.094 0.007 0.000 1.044 147 V CA 1.372 63.678 62.300 0.008 0.000 1.036 147 V CB -0.333 31.491 31.823 0.003 0.000 0.664 147 V HN 0.376 nan 8.190 nan 0.000 0.453 148 E N -0.048 120.167 120.200 0.025 0.000 2.110 148 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 148 E C 2.147 178.801 176.600 0.090 0.000 0.988 148 E CA 0.990 57.416 56.400 0.042 0.000 0.804 148 E CB -0.227 29.517 29.700 0.073 0.000 0.745 148 E HN 0.327 nan 8.360 nan 0.000 0.458 149 L N 1.179 122.458 121.223 0.093 0.000 2.027 149 L HA -0.147 4.193 4.340 -0.000 0.000 0.206 149 L C 2.575 179.496 176.870 0.085 0.000 1.074 149 L CA 1.867 56.777 54.840 0.117 0.000 0.745 149 L CB -1.396 40.714 42.059 0.084 0.000 0.898 149 L HN 0.108 nan 8.230 nan 0.000 0.433 150 S N -0.809 114.915 115.700 0.040 0.000 2.400 150 S HA -0.193 4.276 4.470 -0.000 0.000 0.232 150 S C 1.817 176.410 174.600 -0.011 0.000 1.025 150 S CA 1.290 59.502 58.200 0.019 0.000 0.993 150 S CB -0.674 62.531 63.200 0.009 0.000 0.808 150 S HN 0.416 nan 8.310 nan 0.000 0.478 151 N N 1.649 120.312 118.700 -0.062 0.000 2.364 151 N HA -0.042 4.698 4.740 -0.000 0.000 0.183 151 N C 0.633 175.987 175.510 -0.260 0.000 1.022 151 N CA 1.086 54.033 53.050 -0.171 0.000 0.883 151 N CB -0.409 37.926 38.487 -0.253 0.000 0.965 151 N HN 0.723 nan 8.380 nan 0.000 0.438 152 H N -0.178 118.900 119.070 0.012 0.000 2.528 152 H HA 0.351 4.906 4.556 -0.000 0.000 0.282 152 H C -0.100 175.234 175.328 0.011 0.000 1.097 152 H CA -0.355 55.700 56.048 0.012 0.000 1.121 152 H CB 0.508 30.278 29.762 0.014 0.000 1.590 152 H HN -0.135 nan 8.280 nan 0.000 0.553 153 R N 0.392 120.944 120.500 0.087 0.000 3.531 153 R HA -0.180 4.160 4.340 -0.000 0.000 0.280 153 R C -0.858 175.480 176.300 0.064 0.000 1.130 153 R CA 0.378 56.514 56.100 0.059 0.000 0.757 153 R CB -2.518 27.812 30.300 0.050 0.000 1.218 153 R HN 0.565 nan 8.270 nan 0.000 0.454 154 Q N -0.645 119.200 119.800 0.076 0.000 2.496 154 Q HA 0.673 5.012 4.340 -0.000 0.000 0.286 154 Q C 0.204 176.238 176.000 0.056 0.000 1.103 154 Q CA -0.587 55.253 55.803 0.063 0.000 0.813 154 Q CB 2.422 31.204 28.738 0.073 0.000 1.444 154 Q HN 0.300 nan 8.270 nan 0.000 0.443 155 T N -2.782 111.802 114.554 0.049 0.000 2.887 155 T HA 0.651 5.000 4.350 -0.000 0.000 0.292 155 T C -2.696 172.039 174.700 0.059 0.000 1.087 155 T CA -2.246 59.884 62.100 0.050 0.000 1.009 155 T CB 1.301 70.195 68.868 0.044 0.000 1.203 155 T HN 0.179 nan 8.240 nan 0.000 0.518 156 P HA 0.209 nan 4.420 nan 0.000 0.269 156 P C -0.303 177.052 177.300 0.091 0.000 1.217 156 P CA -0.518 62.633 63.100 0.084 0.000 0.783 156 P CB 0.200 31.950 31.700 0.084 0.000 0.898 157 V N 1.789 121.778 119.914 0.126 0.000 2.617 157 V HA 0.011 4.131 4.120 -0.000 0.000 0.304 157 V C 1.048 177.224 176.094 0.135 0.000 1.040 157 V CA 0.471 62.848 62.300 0.129 0.000 1.149 157 V CB -0.189 31.785 31.823 0.252 0.000 0.914 157 V HN 0.725 nan 8.190 nan 0.000 0.487 158 S N 4.451 120.206 115.700 0.092 0.000 2.632 158 S HA 0.274 4.744 4.470 -0.000 0.000 0.271 158 S C 0.766 175.455 174.600 0.148 0.000 1.260 158 S CA -0.349 57.922 58.200 0.118 0.000 1.010 158 S CB 0.639 63.889 63.200 0.084 0.000 0.965 158 S HN 0.626 nan 8.310 nan 0.000 0.534 159 Y N 1.662 122.030 120.300 0.114 0.000 2.114 159 Y HA -0.221 4.329 4.550 -0.000 0.000 0.282 159 Y C 1.817 177.741 175.900 0.040 0.000 1.165 159 Y CA 2.647 60.847 58.100 0.167 0.000 1.148 159 Y CB -0.400 38.152 38.460 0.152 0.000 0.972 159 Y HN 0.758 nan 8.280 nan 0.000 0.504 160 D N -0.490 120.021 120.400 0.184 0.000 2.144 160 D HA -0.184 4.456 4.640 -0.000 0.000 0.200 160 D C 2.106 178.344 176.300 -0.103 0.000 0.978 160 D CA 1.171 55.212 54.000 0.068 0.000 0.833 160 D CB -0.386 40.462 40.800 0.080 0.000 0.961 160 D HN 0.519 nan 8.370 nan 0.000 0.470 161 Q N 0.178 119.920 119.800 -0.097 0.000 2.050 161 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 161 Q C 2.134 177.944 176.000 -0.317 0.000 0.980 161 Q CA 1.698 57.408 55.803 -0.155 0.000 0.840 161 Q CB -0.278 28.405 28.738 -0.092 0.000 0.898 161 Q HN 0.292 nan 8.270 nan 0.000 0.424 162 G N 0.240 108.782 108.800 -0.429 0.000 2.433 162 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.216 162 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.216 162 G C 1.455 175.566 174.900 -1.314 0.000 1.186 162 G CA 0.996 45.602 45.100 -0.823 0.000 0.779 162 G HN 0.491 nan 8.290 nan 0.000 0.543 163 A N 1.204 123.183 122.820 -1.402 0.000 1.908 163 A HA -0.145 4.174 4.320 -0.000 0.000 0.218 163 A C 2.295 179.658 177.584 -0.369 0.000 1.181 163 A CA 2.080 53.645 52.037 -0.787 0.000 0.627 163 A CB -0.501 18.316 19.000 -0.304 0.000 0.818 163 A HN 0.360 nan 8.150 nan 0.000 0.445 164 N N -1.001 117.523 118.700 -0.294 0.000 2.120 164 N HA -0.143 4.596 4.740 -0.000 0.000 0.188 164 N C 1.578 176.978 175.510 -0.182 0.000 1.024 164 N CA 1.762 54.706 53.050 -0.176 0.000 0.852 164 N CB -0.450 37.956 38.487 -0.134 0.000 1.003 164 N HN 0.487 nan 8.380 nan 0.000 0.424 165 M N 1.039 120.488 119.600 -0.253 0.000 2.213 165 M HA 0.024 4.504 4.480 -0.000 0.000 0.263 165 M C 1.737 177.954 176.300 -0.140 0.000 1.062 165 M CA 0.945 56.122 55.300 -0.205 0.000 1.105 165 M CB -0.466 31.969 32.600 -0.276 0.000 1.385 165 M HN 0.154 nan 8.290 nan 0.000 0.417 166 A N 0.011 122.740 122.820 -0.152 0.000 1.898 166 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 166 A C 2.129 179.695 177.584 -0.030 0.000 1.181 166 A CA 1.814 53.827 52.037 -0.040 0.000 0.620 166 A CB -0.595 18.419 19.000 0.022 0.000 0.819 166 A HN 0.611 nan 8.150 nan 0.000 0.442 167 K N -0.619 119.750 120.400 -0.052 0.000 2.057 167 K HA -0.185 4.135 4.320 -0.000 0.000 0.206 167 K C 2.319 178.899 176.600 -0.034 0.000 1.050 167 K CA 1.425 57.692 56.287 -0.032 0.000 0.935 167 K CB -0.210 32.269 32.500 -0.035 0.000 0.715 167 K HN 0.658 nan 8.250 nan 0.000 0.439 168 Q N 1.487 121.257 119.800 -0.051 0.000 2.061 168 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 168 Q C 2.028 178.010 176.000 -0.031 0.000 0.984 168 Q CA 1.783 57.559 55.803 -0.045 0.000 0.846 168 Q CB -0.114 28.588 28.738 -0.061 0.000 0.902 168 Q HN 0.550 nan 8.270 nan 0.000 0.421 169 I N -4.242 116.313 120.570 -0.025 0.000 3.578 169 I HA 0.350 4.520 4.170 -0.000 0.000 0.295 169 I C 0.943 177.059 176.117 -0.002 0.000 1.280 169 I CA 0.652 61.947 61.300 -0.008 0.000 1.347 169 I CB 0.043 38.047 38.000 0.007 0.000 1.051 169 I HN 0.281 nan 8.210 nan 0.000 0.460 170 G N 1.834 110.632 108.800 -0.004 0.000 2.171 170 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.238 170 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.238 170 G C 0.275 175.180 174.900 0.008 0.000 1.039 170 G CA 0.009 45.109 45.100 0.000 0.000 0.759 170 G HN 0.929 nan 8.290 nan 0.000 0.501 171 A N -0.359 122.471 122.820 0.016 0.000 2.351 171 A HA 0.861 5.181 4.320 -0.000 0.000 0.257 171 A C 1.697 179.296 177.584 0.025 0.000 1.087 171 A CA 0.785 52.837 52.037 0.026 0.000 0.798 171 A CB 0.611 19.640 19.000 0.048 0.000 1.033 171 A HN 1.787 nan 8.150 nan 0.000 0.488 172 A N 0.798 123.630 122.820 0.019 0.000 2.015 172 A HA 0.339 4.658 4.320 -0.000 0.000 0.219 172 A C 1.215 178.817 177.584 0.029 0.000 1.163 172 A CA 2.153 54.200 52.037 0.017 0.000 0.646 172 A CB -0.336 18.667 19.000 0.006 0.000 0.806 172 A HN 1.490 nan 8.150 nan 0.000 0.448 173 T N -4.242 110.338 114.554 0.043 0.000 2.686 173 T HA 0.428 4.777 4.350 -0.000 0.000 0.308 173 T C -2.312 172.461 174.700 0.122 0.000 1.667 173 T CA -0.473 61.669 62.100 0.071 0.000 0.987 173 T CB 0.801 69.694 68.868 0.042 0.000 1.652 173 T HN 0.357 nan 8.240 nan 0.000 0.496 174 Y N 3.312 123.608 120.300 -0.008 0.000 2.409 174 Y HA 0.797 5.347 4.550 -0.000 0.000 0.343 174 Y C -0.669 175.218 175.900 -0.021 0.000 0.973 174 Y CA -1.193 56.889 58.100 -0.031 0.000 1.064 174 Y CB 0.917 39.331 38.460 -0.076 0.000 1.207 174 Y HN 0.759 nan 8.280 nan 0.000 0.452 175 I N 1.727 121.870 120.570 -0.712 0.000 2.918 175 I HA 0.630 4.800 4.170 -0.000 0.000 0.301 175 I C -1.577 174.128 176.117 -0.688 0.000 1.312 175 I CA -1.049 59.926 61.300 -0.542 0.000 1.007 175 I CB 2.763 40.601 38.000 -0.271 0.000 1.281 175 I HN 0.552 nan 8.210 nan 0.000 0.440 176 E N 2.283 122.233 120.200 -0.416 0.000 2.336 176 E HA 0.757 5.107 4.350 -0.000 0.000 0.267 176 E C -1.299 175.199 176.600 -0.170 0.000 0.906 176 E CA -0.675 55.538 56.400 -0.312 0.000 0.781 176 E CB 2.936 32.544 29.700 -0.153 0.000 1.261 176 E HN 0.912 nan 8.360 nan 0.000 0.436 177 C N -0.951 118.261 119.300 -0.148 0.000 3.321 177 C HA 0.791 5.251 4.460 -0.000 0.000 0.329 177 C C -0.759 174.200 174.990 -0.052 0.000 1.394 177 C CA -0.897 58.070 59.018 -0.085 0.000 1.291 177 C CB 1.280 28.967 27.740 -0.088 0.000 1.606 177 C HN 0.569 nan 8.230 nan 0.000 0.463 178 S N 0.080 115.774 115.700 -0.010 0.000 2.745 178 S HA 0.619 5.089 4.470 -0.000 0.000 0.283 178 S C 0.747 175.387 174.600 0.066 0.000 1.170 178 S CA 0.344 58.555 58.200 0.018 0.000 1.119 178 S CB 0.879 64.083 63.200 0.006 0.000 1.035 178 S HN 1.844 nan 8.310 nan 0.000 0.483 179 A N 4.472 127.368 122.820 0.127 0.000 1.933 179 A HA -0.012 4.308 4.320 -0.000 0.000 0.218 179 A C 1.872 179.635 177.584 0.298 0.000 1.175 179 A CA 1.396 53.576 52.037 0.238 0.000 0.628 179 A CB -0.556 18.607 19.000 0.272 0.000 0.814 179 A HN 0.776 nan 8.150 nan 0.000 0.444 180 L N -0.916 120.412 121.223 0.175 0.000 2.027 180 L HA -0.123 4.217 4.340 -0.000 0.000 0.206 180 L C 2.118 178.887 176.870 -0.168 0.000 1.074 180 L CA 2.137 56.820 54.840 -0.261 0.000 0.745 180 L CB -0.351 41.521 42.059 -0.312 0.000 0.898 180 L HN 0.391 nan 8.230 nan 0.000 0.433 181 Q N -1.843 117.917 119.800 -0.067 0.000 2.317 181 Q HA 0.248 4.588 4.340 -0.000 0.000 0.220 181 Q C 0.327 176.317 176.000 -0.016 0.000 0.873 181 Q CA 0.328 56.097 55.803 -0.056 0.000 0.936 181 Q CB 0.818 29.528 28.738 -0.047 0.000 1.105 181 Q HN 0.409 nan 8.270 nan 0.000 0.520 182 S N 0.504 116.212 115.700 0.012 0.000 2.620 182 S HA 0.160 4.630 4.470 -0.000 0.000 0.244 182 S C 0.427 175.055 174.600 0.047 0.000 1.192 182 S CA -0.429 57.783 58.200 0.020 0.000 1.148 182 S CB 1.148 64.354 63.200 0.010 0.000 1.106 182 S HN 0.221 nan 8.310 nan 0.000 0.474 183 E N 3.898 124.130 120.200 0.053 0.000 2.085 183 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 183 E C 1.326 177.970 176.600 0.072 0.000 0.994 183 E CA 1.632 58.080 56.400 0.079 0.000 0.801 183 E CB -0.113 29.627 29.700 0.066 0.000 0.743 183 E HN 0.870 nan 8.360 nan 0.000 0.453 184 N N 0.009 118.731 118.700 0.037 0.000 2.149 184 N HA -0.190 4.550 4.740 -0.000 0.000 0.188 184 N C 2.039 177.548 175.510 -0.001 0.000 1.019 184 N CA 1.385 54.442 53.050 0.011 0.000 0.857 184 N CB -0.155 38.331 38.487 -0.003 0.000 0.997 184 N HN 0.181 nan 8.380 nan 0.000 0.426 185 S N 0.407 116.111 115.700 0.007 0.000 2.399 185 S HA -0.067 4.402 4.470 -0.000 0.000 0.231 185 S C 2.022 176.618 174.600 -0.007 0.000 1.022 185 S CA 0.802 58.995 58.200 -0.011 0.000 0.983 185 S CB -0.506 62.688 63.200 -0.010 0.000 0.803 185 S HN 0.057 nan 8.310 nan 0.000 0.480 186 V N 2.097 122.047 119.914 0.059 0.000 2.488 186 V HA -0.008 4.111 4.120 -0.000 0.000 0.246 186 V C 2.904 179.110 176.094 0.187 0.000 1.046 186 V CA 1.784 64.166 62.300 0.137 0.000 1.053 186 V CB -0.812 31.148 31.823 0.228 0.000 0.679 186 V HN 0.525 nan 8.190 nan 0.000 0.458 187 R N 0.209 120.806 120.500 0.162 0.000 2.091 187 R HA -0.210 4.130 4.340 -0.000 0.000 0.238 187 R C 1.968 178.185 176.300 -0.137 0.000 1.136 187 R CA 2.147 58.319 56.100 0.120 0.000 0.959 187 R CB -0.343 29.966 30.300 0.014 0.000 0.856 187 R HN 0.464 nan 8.270 nan 0.000 0.437 188 D N 0.515 120.824 120.400 -0.151 0.000 2.117 188 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 188 D C 1.903 178.123 176.300 -0.133 0.000 0.987 188 D CA 0.913 54.824 54.000 -0.148 0.000 0.829 188 D CB -0.094 40.646 40.800 -0.101 0.000 0.961 188 D HN 0.188 nan 8.370 nan 0.000 0.460 189 I N 0.261 120.713 120.570 -0.196 0.000 2.099 189 I HA -0.259 3.910 4.170 -0.000 0.000 0.239 189 I C 2.203 178.011 176.117 -0.514 0.000 1.066 189 I CA 1.221 62.291 61.300 -0.384 0.000 1.324 189 I CB -1.250 36.414 38.000 -0.560 0.000 1.037 189 I HN -0.015 nan 8.210 nan 0.000 0.401 190 F N 0.306 120.048 119.950 -0.348 0.000 2.325 190 F HA -0.117 4.410 4.527 -0.000 0.000 0.299 190 F C 2.696 178.402 175.800 -0.157 0.000 1.090 190 F CA 1.018 58.735 58.000 -0.471 0.000 1.392 190 F CB -0.872 37.302 39.000 -1.378 0.000 1.053 190 F HN 0.238 nan 8.300 nan 0.000 0.521 191 H N -1.187 117.834 119.070 -0.081 0.000 2.357 191 H HA -0.101 4.455 4.556 -0.000 0.000 0.301 191 H C 2.307 177.604 175.328 -0.051 0.000 1.082 191 H CA 1.448 57.483 56.048 -0.020 0.000 1.342 191 H CB -0.077 29.696 29.762 0.019 0.000 1.389 191 H HN 0.085 nan 8.280 nan 0.000 0.511 192 V N 0.909 120.846 119.914 0.038 0.000 2.548 192 V HA -0.174 3.945 4.120 -0.000 0.000 0.249 192 V C 2.683 178.744 176.094 -0.055 0.000 1.055 192 V CA 1.282 63.572 62.300 -0.017 0.000 1.065 192 V CB -0.659 31.133 31.823 -0.051 0.000 0.681 192 V HN 0.457 nan 8.190 nan 0.000 0.462 193 A N -0.168 122.584 122.820 -0.113 0.000 1.930 193 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 193 A C 2.391 179.948 177.584 -0.045 0.000 1.175 193 A CA 2.360 54.331 52.037 -0.109 0.000 0.627 193 A CB -0.833 18.052 19.000 -0.191 0.000 0.815 193 A HN 0.477 nan 8.150 nan 0.000 0.443 194 T N -0.014 114.523 114.554 -0.029 0.000 2.821 194 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 194 T C 1.790 176.482 174.700 -0.012 0.000 1.046 194 T CA 1.370 63.461 62.100 -0.015 0.000 1.139 194 T CB -0.290 68.560 68.868 -0.029 0.000 0.871 194 T HN 0.295 nan 8.240 nan 0.000 0.454 195 L N 1.494 122.710 121.223 -0.012 0.000 2.046 195 L HA 0.059 4.399 4.340 -0.000 0.000 0.208 195 L C 2.594 179.462 176.870 -0.003 0.000 1.077 195 L CA 1.789 56.626 54.840 -0.004 0.000 0.747 195 L CB -1.001 41.060 42.059 0.004 0.000 0.896 195 L HN 0.219 nan 8.230 nan 0.000 0.432 196 A N -1.332 121.483 122.820 -0.010 0.000 1.902 196 A HA -0.290 4.030 4.320 -0.000 0.000 0.217 196 A C 2.567 180.150 177.584 -0.002 0.000 1.181 196 A CA 1.740 53.772 52.037 -0.008 0.000 0.623 196 A CB -1.623 17.366 19.000 -0.018 0.000 0.818 196 A HN 0.697 nan 8.150 nan 0.000 0.443 197 c N -0.074 118.526 118.600 0.000 0.000 2.413 197 c HA -0.112 4.458 4.570 -0.000 0.000 0.278 197 c C 2.766 176.863 174.090 0.011 0.000 1.224 197 c CA 1.894 58.228 56.329 0.010 0.000 1.732 197 c CB -1.451 41.069 42.510 0.017 0.000 2.050 197 c HN 0.780 nan 8.230 nan 0.000 0.463 198 V N 0.403 120.323 119.914 0.009 0.000 2.809 198 V HA 0.019 4.139 4.120 -0.000 0.000 0.256 198 V C 1.978 178.077 176.094 0.009 0.000 1.080 198 V CA 2.289 64.595 62.300 0.010 0.000 1.102 198 V CB -1.109 30.719 31.823 0.008 0.000 0.705 198 V HN 0.520 nan 8.190 nan 0.000 0.475 199 N N 1.235 119.939 118.700 0.007 0.000 2.354 199 N HA 0.112 4.852 4.740 -0.000 0.000 0.179 199 N C 1.069 176.583 175.510 0.007 0.000 1.021 199 N CA 1.343 54.397 53.050 0.007 0.000 0.887 199 N CB -0.236 38.255 38.487 0.006 0.000 0.974 199 N HN 0.913 nan 8.380 nan 0.000 0.437 200 K N 0.000 120.405 120.400 0.008 0.000 2.780 200 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 200 K CA 0.000 56.292 56.287 0.008 0.000 0.838 200 K CB 0.000 32.506 32.500 0.010 0.000 1.064 200 K HN 0.000 nan 8.250 nan 0.000 0.543