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 2q78_1_C DATA FIRST_RESID 0 DATA SEQUENCE HXXDFDFLEG KRLTEDVALD ETXVWNEDIE XLDLHLVATS ALIGVVHRVS DATA SEQUENCE YELLSRYLPN DYTAVVVETL ARHVKAVPTG TRVAVGVRVV GVVGNRVKFR DATA SEQUENCE GIVXSGDEKI LEAEFVRAIV PREKLRRLAL E 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.360 175.328 0.054 0.000 0.993 0 H CA 0.000 56.080 56.048 0.053 0.000 1.023 0 H CB 0.000 29.782 29.762 0.033 0.000 1.292 4 F N 1.337 121.282 119.950 -0.008 0.000 2.654 4 F HA 0.238 4.774 4.527 0.016 0.000 0.303 4 F C 1.644 177.186 175.800 -0.429 0.000 1.099 4 F CA -0.437 57.431 58.000 -0.221 0.000 1.270 4 F CB 0.523 39.371 39.000 -0.254 0.000 1.024 4 F HN 0.245 nan 8.300 nan 0.000 0.548 5 D N 0.510 120.880 120.400 -0.050 0.000 2.263 5 D HA -0.202 4.446 4.640 0.013 0.000 0.208 5 D C 2.135 178.358 176.300 -0.127 0.000 0.971 5 D CA 1.176 55.123 54.000 -0.088 0.000 0.867 5 D CB -0.421 40.365 40.800 -0.023 0.000 0.929 5 D HN 0.428 nan 8.370 nan 0.000 0.492 6 F N -0.152 119.760 119.950 -0.063 0.000 2.408 6 F HA -0.027 4.510 4.527 0.016 0.000 0.300 6 F C 1.655 177.361 175.800 -0.157 0.000 1.090 6 F CA 0.527 58.469 58.000 -0.095 0.000 1.427 6 F CB -0.857 38.092 39.000 -0.085 0.000 1.070 6 F HN -0.091 nan 8.300 nan 0.000 0.549 7 L N 0.208 120.952 121.223 -0.798 0.000 2.395 7 L HA 0.011 4.359 4.340 0.013 0.000 0.218 7 L C 1.079 177.719 176.870 -0.384 0.000 1.130 7 L CA 0.432 54.879 54.840 -0.656 0.000 0.826 7 L CB -0.689 40.948 42.059 -0.703 0.000 0.941 7 L HN 0.138 nan 8.230 nan 0.000 0.451 8 E N 0.099 120.125 120.200 -0.291 0.000 2.417 8 E HA 0.147 4.505 4.350 0.013 0.000 0.261 8 E C 1.020 177.524 176.600 -0.160 0.000 1.000 8 E CA 0.797 57.065 56.400 -0.219 0.000 0.919 8 E CB 0.360 29.964 29.700 -0.161 0.000 0.955 8 E HN 0.302 nan 8.360 nan 0.000 0.455 9 G N 3.812 112.523 108.800 -0.149 0.000 2.232 9 G HA2 -0.268 3.699 3.960 0.013 0.000 0.226 9 G HA3 -0.268 3.699 3.960 0.013 0.000 0.226 9 G C 0.029 174.886 174.900 -0.073 0.000 0.996 9 G CA -0.113 44.931 45.100 -0.092 0.000 0.626 9 G HN 0.491 nan 8.290 nan 0.000 0.509 10 K N 0.855 121.193 120.400 -0.103 0.000 2.382 10 K HA 0.515 4.843 4.320 0.013 0.000 0.275 10 K C 0.544 177.145 176.600 0.001 0.000 1.009 10 K CA 0.307 56.560 56.287 -0.056 0.000 0.970 10 K CB 0.507 32.937 32.500 -0.117 0.000 0.934 10 K HN 0.347 nan 8.250 nan 0.000 0.479 11 R N 1.342 121.871 120.500 0.049 0.000 2.795 11 R HA 0.609 4.957 4.340 0.013 0.000 0.275 11 R C -1.523 174.836 176.300 0.097 0.000 0.981 11 R CA -1.081 55.063 56.100 0.074 0.000 0.917 11 R CB 1.454 31.785 30.300 0.051 0.000 1.202 11 R HN 0.333 nan 8.270 nan 0.000 0.469 12 L N 0.007 121.292 121.223 0.103 0.000 2.549 12 L HA 0.487 4.834 4.340 0.013 0.000 0.259 12 L C -1.619 175.298 176.870 0.078 0.000 0.934 12 L CA 0.099 54.995 54.840 0.092 0.000 0.865 12 L CB 2.766 44.889 42.059 0.107 0.000 1.352 12 L HN 0.620 nan 8.230 nan 0.000 0.410 13 T N 3.225 117.815 114.554 0.061 0.000 2.861 13 T HA 0.676 5.034 4.350 0.013 0.000 0.287 13 T C -1.141 173.584 174.700 0.040 0.000 1.003 13 T CA -0.568 61.562 62.100 0.049 0.000 0.977 13 T CB 1.811 70.704 68.868 0.042 0.000 0.996 13 T HN 0.603 nan 8.240 nan 0.000 0.448 14 E N 1.549 121.769 120.200 0.033 0.000 2.272 14 E HA 0.290 4.647 4.350 0.013 0.000 0.269 14 E C -1.277 175.333 176.600 0.018 0.000 0.877 14 E CA -0.953 55.463 56.400 0.026 0.000 0.755 14 E CB 1.655 31.371 29.700 0.026 0.000 1.192 14 E HN 0.505 nan 8.360 nan 0.000 0.422 15 D N 1.850 122.259 120.400 0.015 0.000 2.312 15 D HA 0.230 4.878 4.640 0.013 0.000 0.252 15 D C -0.697 175.606 176.300 0.006 0.000 1.150 15 D CA 0.043 54.049 54.000 0.010 0.000 0.870 15 D CB 1.617 42.423 40.800 0.011 0.000 1.153 15 D HN -0.013 nan 8.370 nan 0.000 0.457 16 V N 1.584 121.499 119.914 0.001 0.000 2.588 16 V HA 0.517 4.645 4.120 0.013 0.000 0.304 16 V C 0.008 176.099 176.094 -0.004 0.000 1.042 16 V CA -1.014 61.284 62.300 -0.004 0.000 0.877 16 V CB 1.867 33.682 31.823 -0.012 0.000 0.996 16 V HN 0.661 nan 8.190 nan 0.000 0.425 17 A N 5.783 128.602 122.820 -0.003 0.000 2.320 17 A HA 0.700 5.028 4.320 0.013 0.000 0.287 17 A C -0.324 177.258 177.584 -0.004 0.000 1.181 17 A CA -0.321 51.715 52.037 -0.001 0.000 0.831 17 A CB 0.104 19.105 19.000 0.001 0.000 1.102 17 A HN 0.839 nan 8.150 nan 0.000 0.513 18 L N 3.731 124.953 121.223 -0.002 0.000 2.312 18 L HA 0.213 4.561 4.340 0.013 0.000 0.287 18 L C 0.190 177.063 176.870 0.004 0.000 1.091 18 L CA -0.535 54.304 54.840 -0.002 0.000 0.846 18 L CB 0.020 42.080 42.059 0.002 0.000 1.219 18 L HN 0.950 nan 8.230 nan 0.000 0.439 19 D N 0.331 120.732 120.400 0.002 0.000 2.478 19 D HA 0.035 4.683 4.640 0.013 0.000 0.269 19 D C 0.812 177.117 176.300 0.009 0.000 1.232 19 D CA -0.609 53.393 54.000 0.004 0.000 1.059 19 D CB 0.981 41.781 40.800 -0.000 0.000 1.104 19 D HN 0.257 nan 8.370 nan 0.000 0.566 20 E N -1.042 119.163 120.200 0.007 0.000 2.347 20 E HA 0.009 4.367 4.350 0.013 0.000 0.196 20 E C 0.520 177.125 176.600 0.008 0.000 1.008 20 E CA 0.481 56.887 56.400 0.009 0.000 0.852 20 E CB -0.489 29.214 29.700 0.004 0.000 0.783 20 E HN 0.600 nan 8.360 nan 0.000 0.505 24 W N 7.502 128.805 121.300 0.005 0.000 2.419 24 W HA 0.479 5.163 4.660 0.041 0.000 0.312 24 W C 0.542 177.060 176.519 -0.002 0.000 1.323 24 W CA 0.044 57.392 57.345 0.004 0.000 1.293 24 W CB 0.788 30.254 29.460 0.009 0.000 1.324 24 W HN 0.802 nan 8.180 nan 0.000 0.512 25 N N 2.679 121.200 118.700 -0.298 0.000 2.160 25 N HA -0.028 4.720 4.740 0.013 0.000 0.226 25 N C 0.701 175.977 175.510 -0.390 0.000 1.256 25 N CA -0.057 52.778 53.050 -0.358 0.000 0.890 25 N CB -0.342 38.057 38.487 -0.147 0.000 1.116 25 N HN 0.611 nan 8.380 nan 0.000 0.517 26 E N 0.231 120.155 120.200 -0.460 0.000 2.097 26 E HA -0.155 4.203 4.350 0.013 0.000 0.196 26 E C -0.327 176.094 176.600 -0.299 0.000 1.000 26 E CA 1.122 57.385 56.400 -0.229 0.000 0.804 26 E CB 0.012 29.751 29.700 0.065 0.000 0.740 26 E HN 0.316 nan 8.360 nan 0.000 0.454 27 D N -0.545 119.502 120.400 -0.590 0.000 2.329 27 D HA 0.087 4.735 4.640 0.013 0.000 0.232 27 D C 0.510 176.580 176.300 -0.384 0.000 1.088 27 D CA -0.275 53.465 54.000 -0.432 0.000 0.835 27 D CB 1.215 41.710 40.800 -0.509 0.000 1.078 27 D HN -0.151 nan 8.370 nan 0.000 0.495 28 I N 2.886 123.323 120.570 -0.223 0.000 2.315 28 I HA -0.152 4.025 4.170 0.013 0.000 0.248 28 I C 1.432 177.460 176.117 -0.148 0.000 1.117 28 I CA 1.045 62.245 61.300 -0.168 0.000 1.404 28 I CB -0.221 37.715 38.000 -0.108 0.000 1.071 28 I HN 0.451 nan 8.210 nan 0.000 0.419 32 D N 1.488 121.864 120.400 -0.041 0.000 2.312 32 D HA -0.109 4.538 4.640 0.013 0.000 0.211 32 D C 1.697 178.003 176.300 0.010 0.000 0.964 32 D CA 0.819 54.810 54.000 -0.014 0.000 0.877 32 D CB -0.003 40.789 40.800 -0.014 0.000 0.924 32 D HN 0.409 nan 8.370 nan 0.000 0.515 33 L N -0.004 121.237 121.223 0.029 0.000 2.376 33 L HA -0.115 4.233 4.340 0.013 0.000 0.219 33 L C 0.494 177.407 176.870 0.072 0.000 1.133 33 L CA 0.816 55.693 54.840 0.062 0.000 0.816 33 L CB -1.243 40.881 42.059 0.108 0.000 0.933 33 L HN 0.222 nan 8.230 nan 0.000 0.449 34 H N -2.952 116.156 119.070 0.064 0.000 2.626 34 H HA -0.133 4.431 4.556 0.013 0.000 0.317 34 H C 0.376 175.771 175.328 0.112 0.000 1.140 34 H CA -0.159 55.931 56.048 0.070 0.000 1.134 34 H CB -3.342 26.444 29.762 0.041 0.000 1.486 34 H HN 0.358 nan 8.280 nan 0.000 0.417 35 L N -0.325 121.011 121.223 0.189 0.000 2.426 35 L HA 0.328 4.676 4.340 0.013 0.000 0.271 35 L C 1.326 178.319 176.870 0.204 0.000 1.169 35 L CA 0.083 55.045 54.840 0.203 0.000 0.836 35 L CB 1.013 43.239 42.059 0.279 0.000 1.112 35 L HN 0.430 nan 8.230 nan 0.000 0.465 36 V N 3.689 123.689 119.914 0.143 0.000 2.555 36 V HA 0.412 4.540 4.120 0.013 0.000 0.286 36 V C 0.620 176.807 176.094 0.155 0.000 1.044 36 V CA -0.560 61.815 62.300 0.125 0.000 1.026 36 V CB 1.335 33.199 31.823 0.068 0.000 0.981 36 V HN 0.870 nan 8.190 nan 0.000 0.480 37 A N 4.938 127.845 122.820 0.145 0.000 2.371 37 A HA 0.412 4.740 4.320 0.013 0.000 0.257 37 A C 1.281 178.895 177.584 0.050 0.000 1.089 37 A CA 0.448 52.565 52.037 0.132 0.000 0.794 37 A CB 0.465 19.566 19.000 0.169 0.000 1.029 37 A HN 1.000 nan 8.150 nan 0.000 0.488 38 T N 1.438 116.022 114.554 0.050 0.000 2.708 38 T HA -0.176 4.182 4.350 0.013 0.000 0.266 38 T C 2.334 176.978 174.700 -0.093 0.000 1.037 38 T CA 2.277 64.375 62.100 -0.002 0.000 1.146 38 T CB -0.369 68.548 68.868 0.082 0.000 0.865 38 T HN 1.030 nan 8.240 nan 0.000 0.435 39 S N 2.002 117.675 115.700 -0.045 0.000 2.399 39 S HA -0.009 4.468 4.470 0.013 0.000 0.231 39 S C 2.396 176.935 174.600 -0.101 0.000 1.022 39 S CA 0.981 59.139 58.200 -0.070 0.000 0.983 39 S CB -0.613 62.573 63.200 -0.023 0.000 0.803 39 S HN 0.502 nan 8.310 nan 0.000 0.480 40 A N 2.132 124.911 122.820 -0.069 0.000 1.877 40 A HA 0.157 4.485 4.320 0.013 0.000 0.216 40 A C 2.348 179.851 177.584 -0.135 0.000 1.186 40 A CA 1.384 53.374 52.037 -0.077 0.000 0.620 40 A CB -0.887 18.095 19.000 -0.030 0.000 0.822 40 A HN 0.535 nan 8.150 nan 0.000 0.443 41 L N -0.546 120.577 121.223 -0.167 0.000 2.046 41 L HA -0.192 4.156 4.340 0.013 0.000 0.208 41 L C 2.490 179.186 176.870 -0.290 0.000 1.077 41 L CA 1.248 55.955 54.840 -0.221 0.000 0.747 41 L CB -0.521 41.356 42.059 -0.303 0.000 0.896 41 L HN 0.394 nan 8.230 nan 0.000 0.432 42 I N -0.253 120.114 120.570 -0.339 0.000 2.208 42 I HA -0.247 3.930 4.170 0.013 0.000 0.245 42 I C 2.632 178.328 176.117 -0.702 0.000 1.097 42 I CA 1.480 62.454 61.300 -0.544 0.000 1.363 42 I CB -0.887 36.822 38.000 -0.485 0.000 1.051 42 I HN 0.293 nan 8.210 nan 0.000 0.413 43 G N 0.500 109.055 108.800 -0.409 0.000 2.446 43 G HA2 -0.213 3.755 3.960 0.013 0.000 0.217 43 G HA3 -0.213 3.755 3.960 0.013 0.000 0.217 43 G C 1.711 176.483 174.900 -0.215 0.000 1.168 43 G CA 1.034 45.974 45.100 -0.267 0.000 0.771 43 G HN 0.252 nan 8.290 nan 0.000 0.551 44 V N 0.360 120.157 119.914 -0.195 0.000 2.295 44 V HA -0.171 3.957 4.120 0.013 0.000 0.246 44 V C 3.046 179.055 176.094 -0.142 0.000 1.049 44 V CA 1.516 63.736 62.300 -0.133 0.000 1.024 44 V CB -0.405 31.351 31.823 -0.111 0.000 0.648 44 V HN 0.249 nan 8.190 nan 0.000 0.447 45 V N -0.254 119.524 119.914 -0.227 0.000 2.287 45 V HA -0.329 3.799 4.120 0.013 0.000 0.248 45 V C 2.239 178.195 176.094 -0.231 0.000 1.053 45 V CA 2.429 64.595 62.300 -0.223 0.000 1.027 45 V CB -0.934 30.704 31.823 -0.308 0.000 0.646 45 V HN 0.677 nan 8.190 nan 0.000 0.447 46 H N -0.500 118.314 119.070 -0.428 0.000 2.353 46 H HA -0.190 4.374 4.556 0.014 0.000 0.300 46 H C 2.596 177.831 175.328 -0.155 0.000 1.090 46 H CA 1.590 57.401 56.048 -0.396 0.000 1.327 46 H CB 0.011 29.573 29.762 -0.333 0.000 1.383 46 H HN 0.251 nan 8.280 nan 0.000 0.508 47 R N 1.053 121.563 120.500 0.016 0.000 2.120 47 R HA -0.117 4.231 4.340 0.013 0.000 0.234 47 R C 1.981 178.320 176.300 0.065 0.000 1.123 47 R CA 1.168 57.288 56.100 0.034 0.000 0.975 47 R CB -0.093 30.205 30.300 -0.005 0.000 0.866 47 R HN 0.128 nan 8.270 nan 0.000 0.446 48 V N 0.916 120.848 119.914 0.030 0.000 2.515 48 V HA -0.212 3.915 4.120 0.013 0.000 0.250 48 V C 2.395 178.507 176.094 0.030 0.000 1.058 48 V CA 1.885 64.210 62.300 0.042 0.000 1.064 48 V CB -0.204 31.640 31.823 0.036 0.000 0.675 48 V HN 0.572 nan 8.190 nan 0.000 0.461 49 S N -0.505 115.167 115.700 -0.046 0.000 2.383 49 S HA -0.267 4.210 4.470 0.013 0.000 0.227 49 S C 2.004 176.542 174.600 -0.105 0.000 1.026 49 S CA 1.591 59.605 58.200 -0.309 0.000 0.981 49 S CB -0.757 61.902 63.200 -0.901 0.000 0.818 49 S HN 0.621 nan 8.310 nan 0.000 0.472 50 Y N 2.336 122.589 120.300 -0.078 0.000 2.163 50 Y HA -0.046 4.510 4.550 0.011 0.000 0.288 50 Y C 2.628 178.549 175.900 0.036 0.000 1.136 50 Y CA 2.009 60.107 58.100 -0.004 0.000 1.147 50 Y CB -0.475 37.982 38.460 -0.005 0.000 0.987 50 Y HN 0.309 nan 8.280 nan 0.000 0.509 51 E N 0.623 120.930 120.200 0.178 0.000 2.118 51 E HA -0.243 4.115 4.350 0.013 0.000 0.195 51 E C 2.198 178.826 176.600 0.047 0.000 0.992 51 E CA 1.545 58.010 56.400 0.108 0.000 0.804 51 E CB -0.655 29.111 29.700 0.109 0.000 0.741 51 E HN 0.642 nan 8.360 nan 0.000 0.458 52 L N -0.430 120.840 121.223 0.077 0.000 2.017 52 L HA -0.126 4.222 4.340 0.013 0.000 0.208 52 L C 2.247 179.233 176.870 0.192 0.000 1.073 52 L CA 1.232 56.163 54.840 0.152 0.000 0.745 52 L CB -0.132 42.053 42.059 0.210 0.000 0.894 52 L HN 0.241 nan 8.230 nan 0.000 0.432 53 L N -0.621 120.656 121.223 0.091 0.000 2.109 53 L HA -0.141 4.207 4.340 0.013 0.000 0.207 53 L C 2.869 179.729 176.870 -0.017 0.000 1.086 53 L CA 1.162 56.059 54.840 0.094 0.000 0.760 53 L CB -0.429 41.614 42.059 -0.026 0.000 0.910 53 L HN 0.466 nan 8.230 nan 0.000 0.437 54 S N 0.474 116.016 115.700 -0.263 0.000 2.370 54 S HA -0.260 4.218 4.470 0.013 0.000 0.226 54 S C 1.956 176.475 174.600 -0.134 0.000 1.033 54 S CA 1.153 59.171 58.200 -0.304 0.000 1.011 54 S CB -0.552 62.463 63.200 -0.309 0.000 0.852 54 S HN 0.428 nan 8.310 nan 0.000 0.457 55 R N 0.521 120.916 120.500 -0.174 0.000 2.119 55 R HA -0.159 4.189 4.340 0.013 0.000 0.246 55 R C 1.609 177.694 176.300 -0.359 0.000 1.146 55 R CA 2.020 57.917 56.100 -0.337 0.000 0.962 55 R CB -0.779 29.165 30.300 -0.594 0.000 0.863 55 R HN 0.604 nan 8.270 nan 0.000 0.442 56 Y N 0.601 120.943 120.300 0.071 0.000 2.458 56 Y HA 0.278 4.835 4.550 0.012 0.000 0.256 56 Y C 0.752 176.761 175.900 0.182 0.000 1.159 56 Y CA -0.514 57.690 58.100 0.174 0.000 1.261 56 Y CB 0.223 38.875 38.460 0.320 0.000 1.119 56 Y HN -0.109 nan 8.280 nan 0.000 0.524 57 L N 2.828 124.165 121.223 0.190 0.000 2.456 57 L HA 0.157 4.505 4.340 0.013 0.000 0.272 57 L C -1.903 175.059 176.870 0.153 0.000 1.189 57 L CA -1.954 52.979 54.840 0.155 0.000 0.846 57 L CB 0.097 42.205 42.059 0.083 0.000 1.111 57 L HN -0.049 nan 8.230 nan 0.000 0.475 58 P HA 0.066 nan 4.420 nan 0.000 0.270 58 P C 0.141 177.544 177.300 0.172 0.000 1.223 58 P CA -0.347 62.802 63.100 0.082 0.000 0.785 58 P CB 0.491 32.104 31.700 -0.145 0.000 0.923 59 N N 0.787 119.578 118.700 0.151 0.000 2.104 59 N HA -0.126 4.621 4.740 0.013 0.000 0.190 59 N C 0.299 175.913 175.510 0.175 0.000 1.024 59 N CA 1.424 54.557 53.050 0.139 0.000 0.853 59 N CB -0.230 38.316 38.487 0.099 0.000 1.008 59 N HN 0.485 nan 8.380 nan 0.000 0.424 60 D N -0.580 119.968 120.400 0.247 0.000 2.491 60 D HA 0.086 4.734 4.640 0.013 0.000 0.228 60 D C -0.517 175.895 176.300 0.186 0.000 1.183 60 D CA 0.017 54.127 54.000 0.183 0.000 0.827 60 D CB -0.078 40.794 40.800 0.121 0.000 0.989 60 D HN 0.161 nan 8.370 nan 0.000 0.494 61 Y N -0.108 120.241 120.300 0.081 0.000 2.468 61 Y HA 0.409 4.966 4.550 0.012 0.000 0.342 61 Y C 0.853 176.799 175.900 0.078 0.000 1.021 61 Y CA -0.583 57.566 58.100 0.081 0.000 1.079 61 Y CB 2.133 40.653 38.460 0.101 0.000 1.226 61 Y HN -0.304 nan 8.280 nan 0.000 0.460 62 T N 0.747 115.418 114.554 0.195 0.000 2.773 62 T HA 0.902 5.260 4.350 0.013 0.000 0.278 62 T C -1.660 173.141 174.700 0.167 0.000 1.011 62 T CA -0.607 61.610 62.100 0.195 0.000 1.014 62 T CB 1.041 70.007 68.868 0.163 0.000 1.293 62 T HN 0.733 nan 8.240 nan 0.000 0.554 63 A N 1.472 124.423 122.820 0.218 0.000 2.414 63 A HA 0.677 5.005 4.320 0.013 0.000 0.286 63 A C -0.794 176.897 177.584 0.178 0.000 1.073 63 A CA -0.582 51.546 52.037 0.151 0.000 0.727 63 A CB 0.846 19.902 19.000 0.093 0.000 1.215 63 A HN 1.238 nan 8.150 nan 0.000 0.430 64 V N 0.764 120.733 119.914 0.092 0.000 2.680 64 V HA 0.806 4.933 4.120 0.013 0.000 0.309 64 V C -0.043 176.064 176.094 0.022 0.000 1.052 64 V CA -0.923 61.406 62.300 0.048 0.000 0.908 64 V CB 1.382 33.219 31.823 0.023 0.000 1.001 64 V HN 0.630 nan 8.190 nan 0.000 0.431 65 V N 4.617 124.510 119.914 -0.034 0.000 2.572 65 V HA 0.185 4.313 4.120 0.013 0.000 0.291 65 V C 1.261 177.338 176.094 -0.028 0.000 1.039 65 V CA 0.770 63.023 62.300 -0.078 0.000 1.055 65 V CB 1.160 32.784 31.823 -0.332 0.000 0.969 65 V HN 1.073 nan 8.190 nan 0.000 0.482 66 V N 1.298 121.218 119.914 0.011 0.000 3.572 66 V HA 0.462 4.589 4.120 0.013 0.000 0.260 66 V C 0.395 176.511 176.094 0.037 0.000 1.324 66 V CA 0.374 62.687 62.300 0.021 0.000 1.068 66 V CB 0.183 32.021 31.823 0.024 0.000 0.837 66 V HN 0.833 nan 8.190 nan 0.000 0.450 67 E N -0.402 119.835 120.200 0.061 0.000 2.352 67 E HA 0.566 4.923 4.350 0.013 0.000 0.280 67 E C -1.561 175.131 176.600 0.152 0.000 0.930 67 E CA -0.286 56.166 56.400 0.086 0.000 0.765 67 E CB 2.586 32.331 29.700 0.075 0.000 1.219 67 E HN 0.180 nan 8.360 nan 0.000 0.434 68 T N 4.144 118.794 114.554 0.160 0.000 3.172 68 T HA 0.480 4.838 4.350 0.013 0.000 0.320 68 T C -1.679 173.116 174.700 0.158 0.000 1.085 68 T CA -0.534 61.708 62.100 0.238 0.000 1.052 68 T CB 0.527 69.567 68.868 0.288 0.000 1.107 68 T HN 0.381 nan 8.240 nan 0.000 0.458 69 L N 3.722 125.047 121.223 0.171 0.000 2.356 69 L HA 0.939 5.287 4.340 0.013 0.000 0.277 69 L C -0.157 176.772 176.870 0.099 0.000 0.996 69 L CA -1.113 53.792 54.840 0.109 0.000 0.822 69 L CB 1.739 43.856 42.059 0.097 0.000 1.256 69 L HN 0.774 nan 8.230 nan 0.000 0.413 70 A N 3.324 126.174 122.820 0.051 0.000 2.515 70 A HA 0.816 5.144 4.320 0.013 0.000 0.298 70 A C -1.196 176.401 177.584 0.022 0.000 1.059 70 A CA -0.698 51.355 52.037 0.026 0.000 0.698 70 A CB 2.275 21.255 19.000 -0.032 0.000 1.289 70 A HN 0.754 nan 8.150 nan 0.000 0.404 71 R N 0.727 121.241 120.500 0.024 0.000 2.480 71 R HA 0.409 4.756 4.340 0.013 0.000 0.306 71 R C -1.279 175.060 176.300 0.065 0.000 0.958 71 R CA -0.380 55.743 56.100 0.038 0.000 0.861 71 R CB 1.117 31.437 30.300 0.033 0.000 1.171 71 R HN 0.949 nan 8.270 nan 0.000 0.445 72 H N 4.243 123.283 119.070 -0.050 0.000 2.661 72 H HA 0.152 4.694 4.556 -0.024 0.000 0.290 72 H C 1.033 176.324 175.328 -0.063 0.000 1.082 72 H CA -0.646 55.363 56.048 -0.065 0.000 1.234 72 H CB 1.059 30.764 29.762 -0.094 0.000 1.387 72 H HN 0.491 nan 8.280 nan 0.000 0.476 73 V N 1.612 121.614 119.914 0.147 0.000 2.992 73 V HA 0.279 4.407 4.120 0.013 0.000 0.250 73 V C 0.595 176.687 176.094 -0.003 0.000 1.090 73 V CA 0.552 62.873 62.300 0.036 0.000 1.101 73 V CB 0.045 31.888 31.823 0.034 0.000 0.743 73 V HN 0.434 nan 8.190 nan 0.000 0.468 74 K N 0.546 120.971 120.400 0.041 0.000 2.464 74 K HA 0.745 5.073 4.320 0.013 0.000 0.253 74 K C -0.527 176.062 176.600 -0.017 0.000 0.933 74 K CA -0.268 56.014 56.287 -0.009 0.000 0.801 74 K CB 2.323 34.834 32.500 0.019 0.000 1.271 74 K HN 0.398 nan 8.250 nan 0.000 0.430 75 A N 2.143 124.911 122.820 -0.085 0.000 2.425 75 A HA 0.411 4.739 4.320 0.013 0.000 0.249 75 A C -0.795 176.804 177.584 0.024 0.000 1.084 75 A CA -0.355 51.641 52.037 -0.069 0.000 0.781 75 A CB 0.884 19.828 19.000 -0.094 0.000 1.019 75 A HN 0.428 nan 8.150 nan 0.000 0.490 76 V N 4.684 124.637 119.914 0.065 0.000 2.686 76 V HA 0.635 4.763 4.120 0.013 0.000 0.306 76 V C -2.567 173.563 176.094 0.060 0.000 1.065 76 V CA -1.927 60.407 62.300 0.058 0.000 0.894 76 V CB 2.580 34.439 31.823 0.061 0.000 1.004 76 V HN 0.885 nan 8.190 nan 0.000 0.424 77 P HA 0.308 nan 4.420 nan 0.000 0.279 77 P C -0.203 177.124 177.300 0.045 0.000 1.252 77 P CA -0.001 63.131 63.100 0.053 0.000 0.811 77 P CB 0.860 32.585 31.700 0.042 0.000 1.035 78 T N -3.225 111.357 114.554 0.047 0.000 2.802 78 T HA 0.369 4.727 4.350 0.013 0.000 0.305 78 T C 1.186 175.900 174.700 0.024 0.000 1.053 78 T CA 0.478 62.598 62.100 0.034 0.000 1.058 78 T CB -0.572 68.317 68.868 0.034 0.000 0.988 78 T HN 0.853 nan 8.240 nan 0.000 0.539 79 G N 0.785 109.595 108.800 0.017 0.000 2.136 79 G HA2 -0.198 3.769 3.960 0.013 0.000 0.242 79 G HA3 -0.198 3.769 3.960 0.013 0.000 0.242 79 G C 0.104 175.011 174.900 0.012 0.000 0.989 79 G CA 0.139 45.247 45.100 0.013 0.000 0.682 79 G HN 1.107 nan 8.290 nan 0.000 0.522 80 T N 0.873 115.435 114.554 0.013 0.000 2.824 80 T HA 0.595 4.953 4.350 0.013 0.000 0.280 80 T C 0.496 175.200 174.700 0.007 0.000 0.995 80 T CA -0.609 61.497 62.100 0.011 0.000 1.009 80 T CB 1.451 70.327 68.868 0.014 0.000 0.955 80 T HN 0.353 nan 8.240 nan 0.000 0.452 81 R N 1.769 122.273 120.500 0.006 0.000 2.340 81 R HA 0.541 4.889 4.340 0.013 0.000 0.300 81 R C -0.115 176.187 176.300 0.004 0.000 1.069 81 R CA -0.534 55.568 56.100 0.004 0.000 0.984 81 R CB 0.837 31.141 30.300 0.005 0.000 1.003 81 R HN 0.530 nan 8.270 nan 0.000 0.459 82 V N -0.655 119.259 119.914 -0.000 0.000 2.769 82 V HA 0.778 4.906 4.120 0.013 0.000 0.312 82 V C -0.185 175.909 176.094 0.000 0.000 1.061 82 V CA -1.226 61.073 62.300 -0.001 0.000 0.931 82 V CB 1.896 33.713 31.823 -0.010 0.000 1.010 82 V HN 0.800 nan 8.190 nan 0.000 0.433 83 A N 3.351 126.173 122.820 0.004 0.000 2.269 83 A HA 0.708 5.035 4.320 0.013 0.000 0.302 83 A C -0.256 177.333 177.584 0.008 0.000 1.266 83 A CA -0.439 51.604 52.037 0.009 0.000 0.894 83 A CB 0.333 19.341 19.000 0.013 0.000 1.147 83 A HN 1.272 nan 8.150 nan 0.000 0.537 84 V N 3.290 123.209 119.914 0.010 0.000 2.333 84 V HA 0.584 4.712 4.120 0.013 0.000 0.274 84 V C 0.858 176.972 176.094 0.034 0.000 1.028 84 V CA -0.056 62.251 62.300 0.012 0.000 0.851 84 V CB 1.133 32.954 31.823 -0.003 0.000 1.000 84 V HN 1.009 nan 8.190 nan 0.000 0.456 85 G N 3.572 112.401 108.800 0.047 0.000 2.379 85 G HA2 0.698 4.666 3.960 0.013 0.000 0.327 85 G HA3 0.698 4.666 3.960 0.013 0.000 0.327 85 G C -0.732 174.230 174.900 0.103 0.000 1.145 85 G CA -0.521 44.619 45.100 0.067 0.000 0.905 85 G HN 0.955 nan 8.290 nan 0.000 0.466 86 V N -0.107 119.883 119.914 0.127 0.000 2.876 86 V HA 0.918 5.046 4.120 0.013 0.000 0.312 86 V C -0.610 175.597 176.094 0.187 0.000 1.085 86 V CA -1.424 60.990 62.300 0.190 0.000 0.945 86 V CB 1.951 33.909 31.823 0.225 0.000 1.017 86 V HN 0.954 nan 8.190 nan 0.000 0.428 87 R N 2.468 123.080 120.500 0.187 0.000 2.673 87 R HA 0.758 5.106 4.340 0.013 0.000 0.281 87 R C -1.831 174.458 176.300 -0.019 0.000 0.991 87 R CA -0.661 55.491 56.100 0.087 0.000 0.896 87 R CB 2.524 32.841 30.300 0.028 0.000 1.201 87 R HN 0.741 nan 8.270 nan 0.000 0.457 88 V N 5.737 125.541 119.914 -0.184 0.000 2.405 88 V HA 0.055 4.182 4.120 0.013 0.000 0.264 88 V C 1.201 177.113 176.094 -0.303 0.000 1.048 88 V CA -0.028 61.985 62.300 -0.479 0.000 0.966 88 V CB 1.112 32.628 31.823 -0.511 0.000 1.015 88 V HN 0.745 nan 8.190 nan 0.000 0.477 89 V N 2.221 121.957 119.914 -0.296 0.000 3.644 89 V HA 0.670 4.798 4.120 0.013 0.000 0.267 89 V C 0.765 176.749 176.094 -0.184 0.000 1.277 89 V CA 0.815 63.002 62.300 -0.188 0.000 1.096 89 V CB 0.014 31.758 31.823 -0.133 0.000 0.828 89 V HN 0.859 nan 8.190 nan 0.000 0.446 90 G N -0.805 107.851 108.800 -0.241 0.000 2.632 90 G HA2 0.576 4.544 3.960 0.013 0.000 0.292 90 G HA3 0.576 4.544 3.960 0.013 0.000 0.292 90 G C -1.886 172.878 174.900 -0.228 0.000 1.465 90 G CA -0.231 44.753 45.100 -0.193 0.000 0.824 90 G HN 0.347 nan 8.290 nan 0.000 0.509 91 V N 0.137 119.948 119.914 -0.172 0.000 2.686 91 V HA 0.689 4.816 4.120 0.013 0.000 0.306 91 V C -0.600 175.444 176.094 -0.084 0.000 1.065 91 V CA -0.739 61.470 62.300 -0.152 0.000 0.894 91 V CB 1.939 33.664 31.823 -0.164 0.000 1.004 91 V HN 0.774 nan 8.190 nan 0.000 0.424 92 V N 3.915 123.795 119.914 -0.057 0.000 2.419 92 V HA 0.797 4.924 4.120 0.013 0.000 0.287 92 V C 0.861 176.963 176.094 0.013 0.000 1.017 92 V CA 0.436 62.723 62.300 -0.022 0.000 0.844 92 V CB 0.585 32.393 31.823 -0.025 0.000 1.011 92 V HN 1.348 nan 8.190 nan 0.000 0.429 93 G N 5.226 114.052 108.800 0.044 0.000 2.591 93 G HA2 -0.354 3.614 3.960 0.013 0.000 0.298 93 G HA3 -0.354 3.614 3.960 0.013 0.000 0.298 93 G C 0.744 175.756 174.900 0.186 0.000 1.195 93 G CA 0.754 45.913 45.100 0.098 0.000 0.989 93 G HN 1.118 nan 8.290 nan 0.000 0.551 94 N N 1.414 120.212 118.700 0.164 0.000 2.314 94 N HA 0.071 4.818 4.740 0.013 0.000 0.200 94 N C 0.332 175.814 175.510 -0.048 0.000 1.135 94 N CA 0.296 53.413 53.050 0.112 0.000 0.835 94 N CB 0.138 38.724 38.487 0.165 0.000 0.989 94 N HN 0.516 nan 8.380 nan 0.000 0.478 95 R N 0.779 121.261 120.500 -0.030 0.000 2.295 95 R HA 0.407 4.755 4.340 0.013 0.000 0.324 95 R C -0.893 175.337 176.300 -0.116 0.000 0.968 95 R CA -0.692 55.373 56.100 -0.058 0.000 0.837 95 R CB 1.972 32.255 30.300 -0.028 0.000 1.133 95 R HN -0.088 nan 8.270 nan 0.000 0.450 96 V N 3.531 123.353 119.914 -0.153 0.000 2.357 96 V HA 0.305 4.433 4.120 0.013 0.000 0.284 96 V C 0.338 176.235 176.094 -0.329 0.000 1.018 96 V CA -0.850 61.274 62.300 -0.293 0.000 0.841 96 V CB 1.813 33.422 31.823 -0.357 0.000 0.991 96 V HN 0.521 nan 8.190 nan 0.000 0.437 97 K N 4.307 124.472 120.400 -0.392 0.000 2.248 97 K HA 0.562 4.890 4.320 0.013 0.000 0.281 97 K C -1.349 174.894 176.600 -0.595 0.000 1.054 97 K CA -0.341 55.739 56.287 -0.345 0.000 0.903 97 K CB 0.608 32.977 32.500 -0.219 0.000 1.077 97 K HN 0.468 nan 8.250 nan 0.000 0.474 98 F N 2.324 121.932 119.950 -0.570 0.000 2.470 98 F HA 0.479 5.011 4.527 0.010 0.000 0.329 98 F C 0.562 176.056 175.800 -0.511 0.000 1.072 98 F CA -0.825 56.776 58.000 -0.666 0.000 0.989 98 F CB 1.504 39.775 39.000 -1.214 0.000 1.193 98 F HN 0.313 nan 8.300 nan 0.000 0.481 99 R N 0.139 120.608 120.500 -0.051 0.000 2.589 99 R HA 0.736 5.084 4.340 0.013 0.000 0.293 99 R C -0.410 176.000 176.300 0.184 0.000 0.963 99 R CA -0.683 55.453 56.100 0.061 0.000 0.905 99 R CB 1.828 32.151 30.300 0.037 0.000 1.144 99 R HN 0.887 nan 8.270 nan 0.000 0.459 100 G N 2.152 111.122 108.800 0.283 0.000 2.571 100 G HA2 0.673 4.641 3.960 0.013 0.000 0.304 100 G HA3 0.673 4.641 3.960 0.013 0.000 0.304 100 G C -1.593 173.394 174.900 0.145 0.000 1.314 100 G CA -0.466 44.803 45.100 0.281 0.000 0.975 100 G HN 0.548 nan 8.290 nan 0.000 0.485 101 I N 1.159 121.783 120.570 0.091 0.000 2.722 101 I HA 0.650 4.827 4.170 0.013 0.000 0.295 101 I C -0.895 175.233 176.117 0.019 0.000 1.161 101 I CA -0.754 60.574 61.300 0.046 0.000 1.032 101 I CB 2.250 40.276 38.000 0.043 0.000 1.244 101 I HN 0.382 nan 8.210 nan 0.000 0.421 105 G N 4.092 112.898 108.800 0.010 0.000 2.672 105 G HA2 -0.403 3.564 3.960 0.013 0.000 0.332 105 G HA3 -0.403 3.564 3.960 0.013 0.000 0.332 105 G C 0.669 175.575 174.900 0.010 0.000 1.213 105 G CA 1.398 46.504 45.100 0.010 0.000 0.980 105 G HN 1.544 nan 8.290 nan 0.000 0.548 106 D N 1.118 121.524 120.400 0.010 0.000 2.349 106 D HA 0.440 5.088 4.640 0.013 0.000 0.214 106 D C 0.866 177.172 176.300 0.010 0.000 1.063 106 D CA 1.176 55.182 54.000 0.010 0.000 0.847 106 D CB 0.044 40.849 40.800 0.009 0.000 0.933 106 D HN 0.489 nan 8.370 nan 0.000 0.513 107 E N 0.575 120.782 120.200 0.011 0.000 2.174 107 E HA 0.272 4.630 4.350 0.013 0.000 0.282 107 E C -0.501 176.107 176.600 0.015 0.000 0.992 107 E CA -0.434 55.974 56.400 0.012 0.000 0.803 107 E CB 1.912 31.620 29.700 0.013 0.000 1.090 107 E HN 0.417 nan 8.360 nan 0.000 0.396 108 K N 3.742 124.152 120.400 0.016 0.000 2.379 108 K HA 0.060 4.387 4.320 0.013 0.000 0.284 108 K C 0.642 177.257 176.600 0.026 0.000 1.044 108 K CA -0.241 56.057 56.287 0.018 0.000 0.974 108 K CB 0.417 32.928 32.500 0.018 0.000 0.962 108 K HN 0.321 nan 8.250 nan 0.000 0.474 109 I N 3.946 124.530 120.570 0.023 0.000 2.685 109 I HA 0.135 4.313 4.170 0.013 0.000 0.251 109 I C 0.504 176.650 176.117 0.049 0.000 1.102 109 I CA 0.514 61.841 61.300 0.045 0.000 1.442 109 I CB -0.576 37.432 38.000 0.013 0.000 1.194 109 I HN 0.632 nan 8.210 nan 0.000 0.448 110 L N 0.986 122.195 121.223 -0.023 0.000 2.513 110 L HA 0.392 4.739 4.340 0.013 0.000 0.261 110 L C -1.194 175.660 176.870 -0.027 0.000 0.945 110 L CA -0.356 54.446 54.840 -0.063 0.000 0.848 110 L CB 2.276 44.196 42.059 -0.232 0.000 1.334 110 L HN 0.285 nan 8.230 nan 0.000 0.407 111 E N 4.123 124.322 120.200 -0.001 0.000 2.312 111 E HA 0.901 5.259 4.350 0.013 0.000 0.267 111 E C -1.529 175.101 176.600 0.050 0.000 0.894 111 E CA -1.089 55.329 56.400 0.031 0.000 0.773 111 E CB 2.523 32.247 29.700 0.041 0.000 1.241 111 E HN 0.737 nan 8.360 nan 0.000 0.432 112 A N 1.693 124.580 122.820 0.111 0.000 2.572 112 A HA 0.577 4.905 4.320 0.013 0.000 0.295 112 A C -1.477 176.278 177.584 0.286 0.000 1.072 112 A CA -0.749 51.401 52.037 0.188 0.000 0.691 112 A CB 2.066 21.177 19.000 0.186 0.000 1.291 112 A HN 0.742 nan 8.150 nan 0.000 0.404 113 E N 0.876 121.257 120.200 0.302 0.000 2.265 113 E HA 0.641 4.999 4.350 0.013 0.000 0.262 113 E C -1.598 175.198 176.600 0.326 0.000 0.889 113 E CA -0.473 56.062 56.400 0.224 0.000 0.789 113 E CB 0.972 30.738 29.700 0.109 0.000 1.221 113 E HN 0.763 nan 8.360 nan 0.000 0.414 114 F N 1.394 121.426 119.950 0.138 0.000 2.662 114 F HA 0.744 5.278 4.527 0.011 0.000 0.312 114 F C -1.786 174.112 175.800 0.162 0.000 1.113 114 F CA -1.152 56.928 58.000 0.134 0.000 0.951 114 F CB 0.979 40.072 39.000 0.154 0.000 1.344 114 F HN 0.022 nan 8.300 nan 0.000 0.462 115 V N 2.238 122.284 119.914 0.221 0.000 2.531 115 V HA 0.586 4.714 4.120 0.013 0.000 0.301 115 V C -0.400 175.785 176.094 0.151 0.000 1.034 115 V CA -0.806 61.561 62.300 0.112 0.000 0.865 115 V CB 1.772 33.627 31.823 0.053 0.000 0.995 115 V HN 0.806 nan 8.190 nan 0.000 0.424 116 R N 2.441 123.039 120.500 0.164 0.000 2.532 116 R HA 0.812 5.160 4.340 0.013 0.000 0.295 116 R C -0.384 175.940 176.300 0.040 0.000 0.968 116 R CA -0.557 55.618 56.100 0.124 0.000 0.916 116 R CB 2.164 32.590 30.300 0.210 0.000 1.124 116 R HN 0.808 nan 8.270 nan 0.000 0.463 117 A N 4.133 126.968 122.820 0.025 0.000 2.271 117 A HA 0.425 4.753 4.320 0.013 0.000 0.317 117 A C -0.008 177.571 177.584 -0.007 0.000 1.245 117 A CA -0.660 51.377 52.037 -0.000 0.000 0.857 117 A CB 0.373 19.383 19.000 0.016 0.000 1.175 117 A HN 0.687 nan 8.150 nan 0.000 0.512 118 I N 3.829 124.357 120.570 -0.071 0.000 2.337 118 I HA 0.369 4.547 4.170 0.013 0.000 0.291 118 I C -0.208 175.992 176.117 0.137 0.000 1.046 118 I CA -0.218 61.041 61.300 -0.068 0.000 1.324 118 I CB 0.834 38.532 38.000 -0.505 0.000 1.409 118 I HN 0.505 nan 8.210 nan 0.000 0.494 119 V N 4.613 124.619 119.914 0.152 0.000 2.971 119 V HA 0.628 4.756 4.120 0.013 0.000 0.309 119 V C -2.876 173.020 176.094 -0.329 0.000 1.130 119 V CA -2.698 59.600 62.300 -0.004 0.000 0.964 119 V CB 1.737 33.548 31.823 -0.021 0.000 1.029 119 V HN 0.355 nan 8.190 nan 0.000 0.427 120 P HA 0.354 nan 4.420 nan 0.000 0.271 120 P C 0.554 177.680 177.300 -0.290 0.000 1.216 120 P CA -0.075 62.564 63.100 -0.768 0.000 0.771 120 P CB 0.609 31.935 31.700 -0.623 0.000 0.864 121 R N 1.767 122.159 120.500 -0.180 0.000 2.091 121 R HA -0.229 4.118 4.340 0.013 0.000 0.238 121 R C 1.834 178.093 176.300 -0.068 0.000 1.136 121 R CA 1.596 57.653 56.100 -0.072 0.000 0.959 121 R CB -0.426 29.862 30.300 -0.021 0.000 0.856 121 R HN 0.508 nan 8.270 nan 0.000 0.437 122 E N 1.268 121.420 120.200 -0.081 0.000 2.070 122 E HA -0.246 4.112 4.350 0.013 0.000 0.197 122 E C 1.770 178.336 176.600 -0.057 0.000 1.004 122 E CA 1.763 58.128 56.400 -0.057 0.000 0.805 122 E CB -0.047 29.621 29.700 -0.054 0.000 0.744 122 E HN 0.048 nan 8.360 nan 0.000 0.451 123 K N -0.271 120.080 120.400 -0.083 0.000 2.057 123 K HA -0.117 4.211 4.320 0.013 0.000 0.207 123 K C 1.976 178.550 176.600 -0.043 0.000 1.049 123 K CA 1.199 57.450 56.287 -0.061 0.000 0.931 123 K CB -0.654 31.799 32.500 -0.078 0.000 0.714 123 K HN 0.220 nan 8.250 nan 0.000 0.440 124 L N 1.134 122.328 121.223 -0.048 0.000 2.083 124 L HA -0.029 4.319 4.340 0.013 0.000 0.209 124 L C 2.154 179.011 176.870 -0.022 0.000 1.083 124 L CA 1.590 56.412 54.840 -0.030 0.000 0.752 124 L CB -0.414 41.629 42.059 -0.027 0.000 0.899 124 L HN 0.179 nan 8.230 nan 0.000 0.433 125 R N -1.173 119.313 120.500 -0.024 0.000 2.062 125 R HA -0.112 4.236 4.340 0.013 0.000 0.231 125 R C 2.358 178.649 176.300 -0.014 0.000 1.136 125 R CA 1.433 57.523 56.100 -0.017 0.000 0.948 125 R CB -0.304 29.987 30.300 -0.016 0.000 0.845 125 R HN 0.323 nan 8.270 nan 0.000 0.430 126 R N 0.609 121.099 120.500 -0.016 0.000 2.094 126 R HA -0.162 4.186 4.340 0.013 0.000 0.239 126 R C 2.432 178.727 176.300 -0.009 0.000 1.137 126 R CA 1.547 57.640 56.100 -0.012 0.000 0.943 126 R CB -0.598 29.694 30.300 -0.013 0.000 0.850 126 R HN 0.209 nan 8.270 nan 0.000 0.433 127 L N -0.026 121.191 121.223 -0.011 0.000 1.970 127 L HA -0.204 4.143 4.340 0.013 0.000 0.212 127 L C 2.594 179.460 176.870 -0.006 0.000 1.071 127 L CA 1.568 56.403 54.840 -0.007 0.000 0.751 127 L CB -0.601 41.453 42.059 -0.008 0.000 0.889 127 L HN 0.283 nan 8.230 nan 0.000 0.432 128 A N -0.971 121.844 122.820 -0.008 0.000 2.172 128 A HA -0.024 4.303 4.320 0.013 0.000 0.216 128 A C 2.118 179.698 177.584 -0.006 0.000 1.154 128 A CA 1.040 53.073 52.037 -0.007 0.000 0.701 128 A CB -0.340 18.655 19.000 -0.008 0.000 0.789 128 A HN 0.377 nan 8.150 nan 0.000 0.465 129 L N -1.162 120.058 121.223 -0.006 0.000 2.185 129 L HA 0.206 4.554 4.340 0.013 0.000 0.198 129 L C 1.938 178.806 176.870 -0.004 0.000 1.079 129 L CA 0.609 55.446 54.840 -0.005 0.000 0.780 129 L CB -0.667 41.389 42.059 -0.005 0.000 0.955 129 L HN 0.480 nan 8.230 nan 0.000 0.462 130 E N 0.000 120.198 120.200 -0.004 0.000 2.725 130 E HA 0.000 4.358 4.350 0.013 0.000 0.291 130 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 130 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 130 E HN 0.000 nan 8.360 nan 0.000 0.440