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 3n59_1_A DATA FIRST_RESID 3 DATA SEQUENCE LIVNVINGPN LGRLGRREXX XYGGTTHDEL VALIEREAAE LGLKAVVRQS DATA SEQUENCE DSEAQLLDWI HQAADAAEPV ILNAGGLTHT SVALRDACAE LSAPLIEVHI DATA SEQUENCE SNVHAREEFR RHSYLSPIAT GVIVGLGIQG YLLALRYLAE HV 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.871 176.870 0.001 0.000 1.165 3 L CA 0.000 54.841 54.840 0.002 0.000 0.813 3 L CB 0.000 42.060 42.059 0.002 0.000 0.961 4 I N 2.419 122.989 120.570 0.001 0.000 2.342 4 I HA 0.680 4.848 4.170 -0.003 0.000 0.291 4 I C 0.070 176.188 176.117 0.001 0.000 1.010 4 I CA -1.058 60.239 61.300 -0.005 0.000 1.308 4 I CB 1.716 39.710 38.000 -0.009 0.000 1.400 4 I HN 0.457 nan 8.210 nan 0.000 0.488 5 V N 6.541 126.454 119.914 -0.003 0.000 2.448 5 V HA 0.312 4.430 4.120 -0.003 0.000 0.295 5 V C -0.100 175.986 176.094 -0.013 0.000 1.025 5 V CA -0.877 61.426 62.300 0.006 0.000 0.859 5 V CB 1.603 33.439 31.823 0.020 0.000 0.988 5 V HN 0.629 nan 8.190 nan 0.000 0.431 6 N N 3.357 122.049 118.700 -0.012 0.000 2.419 6 N HA 0.379 5.117 4.740 -0.003 0.000 0.264 6 N C -0.788 174.711 175.510 -0.019 0.000 1.031 6 N CA -0.187 52.839 53.050 -0.040 0.000 0.951 6 N CB 2.220 40.683 38.487 -0.040 0.000 1.101 6 N HN 0.392 nan 8.380 nan 0.000 0.488 7 V N 4.606 124.496 119.914 -0.040 0.000 2.313 7 V HA 0.417 4.535 4.120 -0.003 0.000 0.278 7 V C 0.315 176.401 176.094 -0.015 0.000 1.017 7 V CA -0.567 61.739 62.300 0.010 0.000 0.823 7 V CB 0.616 32.447 31.823 0.012 0.000 1.010 7 V HN 0.477 nan 8.190 nan 0.000 0.443 8 I N 5.096 125.693 120.570 0.045 0.000 2.362 8 I HA 0.451 4.619 4.170 -0.003 0.000 0.289 8 I C -0.252 175.948 176.117 0.139 0.000 0.994 8 I CA -0.328 61.015 61.300 0.072 0.000 1.158 8 I CB 1.463 39.538 38.000 0.125 0.000 1.315 8 I HN 0.481 nan 8.210 nan 0.000 0.451 9 N N 4.553 123.353 118.700 0.167 0.000 2.400 9 N HA 0.445 5.183 4.740 -0.003 0.000 0.288 9 N C 0.155 175.755 175.510 0.150 0.000 1.024 9 N CA -0.187 52.970 53.050 0.178 0.000 0.894 9 N CB 2.336 40.968 38.487 0.243 0.000 1.173 9 N HN 0.752 nan 8.380 nan 0.000 0.487 10 G N 1.623 110.482 108.800 0.098 0.000 2.531 10 G HA2 0.342 4.300 3.960 -0.003 0.000 0.253 10 G HA3 0.342 4.300 3.960 -0.003 0.000 0.253 10 G C -2.521 172.404 174.900 0.042 0.000 1.439 10 G CA -0.987 44.152 45.100 0.065 0.000 1.056 10 G HN 0.294 nan 8.290 nan 0.000 0.555 11 P HA 0.083 nan 4.420 nan 0.000 0.265 11 P C 0.011 177.327 177.300 0.027 0.000 1.187 11 P CA 0.796 63.907 63.100 0.019 0.000 0.766 11 P CB 0.252 31.965 31.700 0.021 0.000 0.820 12 N N -0.141 118.568 118.700 0.015 0.000 2.955 12 N HA -0.224 4.514 4.740 -0.003 0.000 0.230 12 N C 0.559 176.084 175.510 0.025 0.000 0.891 12 N CA 0.503 53.566 53.050 0.022 0.000 1.002 12 N CB -1.898 36.614 38.487 0.042 0.000 1.063 12 N HN 0.311 nan 8.380 nan 0.000 0.601 13 L N 0.121 121.357 121.223 0.022 0.000 2.395 13 L HA 0.085 4.423 4.340 -0.003 0.000 0.218 13 L C 2.483 179.341 176.870 -0.020 0.000 1.130 13 L CA 1.124 55.996 54.840 0.053 0.000 0.826 13 L CB -0.195 41.929 42.059 0.109 0.000 0.941 13 L HN 0.426 nan 8.230 nan 0.000 0.451 14 G N -0.374 108.336 108.800 -0.150 0.000 2.509 14 G HA2 -0.166 3.792 3.960 -0.003 0.000 0.218 14 G HA3 -0.166 3.792 3.960 -0.003 0.000 0.218 14 G C 1.431 176.305 174.900 -0.044 0.000 1.124 14 G CA 0.059 45.031 45.100 -0.214 0.000 0.776 14 G HN 0.170 nan 8.290 nan 0.000 0.547 15 R N 0.046 120.544 120.500 -0.003 0.000 2.449 15 R HA 0.264 4.602 4.340 -0.003 0.000 0.262 15 R C 0.222 176.549 176.300 0.045 0.000 1.006 15 R CA -0.397 55.716 56.100 0.022 0.000 1.104 15 R CB -0.510 29.802 30.300 0.020 0.000 1.206 15 R HN 0.306 nan 8.270 nan 0.000 0.538 16 L N 0.774 122.039 121.223 0.070 0.000 2.499 16 L HA 0.059 4.397 4.340 -0.003 0.000 0.273 16 L C 1.023 177.927 176.870 0.057 0.000 1.195 16 L CA 0.691 55.578 54.840 0.078 0.000 0.882 16 L CB 0.490 42.613 42.059 0.108 0.000 1.133 16 L HN 0.526 nan 8.230 nan 0.000 0.483 17 G N 3.231 112.059 108.800 0.046 0.000 2.289 17 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.280 17 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.280 17 G C 0.773 175.691 174.900 0.029 0.000 1.089 17 G CA -0.187 44.934 45.100 0.035 0.000 0.939 17 G HN 0.664 nan 8.290 nan 0.000 0.499 18 R N -1.313 119.205 120.500 0.030 0.000 2.310 18 R HA 0.239 4.577 4.340 -0.003 0.000 0.199 18 R C 2.684 178.997 176.300 0.022 0.000 0.891 18 R CA 1.372 57.486 56.100 0.024 0.000 1.060 18 R CB -0.606 29.708 30.300 0.024 0.000 1.188 18 R HN 0.619 nan 8.270 nan 0.000 0.607 19 R N 1.615 122.130 120.500 0.025 0.000 2.080 19 R HA 0.138 4.476 4.340 -0.003 0.000 0.222 19 R C 1.304 177.617 176.300 0.021 0.000 1.107 19 R CA 1.671 57.785 56.100 0.023 0.000 0.980 19 R CB -0.688 29.628 30.300 0.026 0.000 0.879 19 R HN 0.412 nan 8.270 nan 0.000 0.439 25 G N 0.068 108.885 108.800 0.027 0.000 2.673 25 G HA2 0.445 4.403 3.960 -0.003 0.000 0.566 25 G HA3 0.445 4.403 3.960 -0.003 0.000 0.566 25 G C 0.536 175.452 174.900 0.027 0.000 1.170 25 G CA 0.593 45.712 45.100 0.032 0.000 1.242 25 G HN 2.424 nan 8.290 nan 0.000 0.568 26 G N 0.123 108.936 108.800 0.022 0.000 2.709 26 G HA2 0.357 4.315 3.960 -0.003 0.000 0.208 26 G HA3 0.357 4.315 3.960 -0.003 0.000 0.208 26 G C 0.827 175.736 174.900 0.014 0.000 1.129 26 G CA 0.948 46.059 45.100 0.017 0.000 0.793 26 G HN 0.908 nan 8.290 nan 0.000 0.524 27 T N 2.427 116.988 114.554 0.012 0.000 2.853 27 T HA 0.379 4.727 4.350 -0.003 0.000 0.298 27 T C 0.897 175.601 174.700 0.007 0.000 0.978 27 T CA 0.324 62.425 62.100 0.001 0.000 1.152 27 T CB 1.020 69.882 68.868 -0.009 0.000 0.914 27 T HN 0.370 nan 8.240 nan 0.000 0.539 28 T N 0.338 114.895 114.554 0.005 0.000 2.788 28 T HA 0.167 4.515 4.350 -0.003 0.000 0.280 28 T C 1.281 175.992 174.700 0.019 0.000 0.984 28 T CA -0.712 61.404 62.100 0.026 0.000 0.972 28 T CB 0.747 69.632 68.868 0.028 0.000 1.039 28 T HN 0.678 nan 8.240 nan 0.000 0.530 29 H N 0.179 119.231 119.070 -0.030 0.000 2.389 29 H HA -0.084 4.470 4.556 -0.003 0.000 0.299 29 H C 1.281 176.572 175.328 -0.060 0.000 1.081 29 H CA 1.915 57.933 56.048 -0.051 0.000 1.345 29 H CB -0.122 29.619 29.762 -0.035 0.000 1.393 29 H HN 0.659 nan 8.280 nan 0.000 0.520 30 D N 0.643 121.072 120.400 0.049 0.000 2.123 30 D HA -0.137 4.501 4.640 -0.003 0.000 0.196 30 D C 2.061 178.319 176.300 -0.071 0.000 0.992 30 D CA 1.151 55.150 54.000 -0.001 0.000 0.833 30 D CB -0.116 40.696 40.800 0.020 0.000 0.954 30 D HN 0.598 nan 8.370 nan 0.000 0.455 31 E N -0.257 119.901 120.200 -0.071 0.000 2.158 31 E HA -0.073 4.275 4.350 -0.003 0.000 0.191 31 E C 2.022 178.544 176.600 -0.131 0.000 0.982 31 E CA -0.018 56.334 56.400 -0.079 0.000 0.823 31 E CB 0.037 29.708 29.700 -0.048 0.000 0.766 31 E HN 0.095 nan 8.360 nan 0.000 0.468 32 L N 0.754 121.858 121.223 -0.198 0.000 2.017 32 L HA -0.172 4.166 4.340 -0.003 0.000 0.208 32 L C 2.160 178.829 176.870 -0.334 0.000 1.073 32 L CA 1.413 56.079 54.840 -0.290 0.000 0.745 32 L CB -0.396 41.418 42.059 -0.408 0.000 0.894 32 L HN -0.052 nan 8.230 nan 0.000 0.432 33 V N 0.372 120.056 119.914 -0.382 0.000 2.282 33 V HA -0.378 3.741 4.120 -0.003 0.000 0.249 33 V C 2.820 178.807 176.094 -0.179 0.000 1.057 33 V CA 1.946 64.071 62.300 -0.293 0.000 1.032 33 V CB -1.471 30.215 31.823 -0.229 0.000 0.645 33 V HN 0.663 nan 8.190 nan 0.000 0.447 34 A N -0.907 121.830 122.820 -0.139 0.000 1.898 34 A HA -0.123 4.195 4.320 -0.003 0.000 0.216 34 A C 2.244 179.778 177.584 -0.084 0.000 1.181 34 A CA 1.640 53.621 52.037 -0.092 0.000 0.620 34 A CB -0.488 18.471 19.000 -0.069 0.000 0.819 34 A HN 0.482 nan 8.150 nan 0.000 0.442 35 L N -0.501 120.664 121.223 -0.097 0.000 2.017 35 L HA -0.199 4.139 4.340 -0.003 0.000 0.208 35 L C 2.481 179.309 176.870 -0.070 0.000 1.073 35 L CA 1.447 56.242 54.840 -0.075 0.000 0.745 35 L CB -0.367 41.646 42.059 -0.077 0.000 0.894 35 L HN 0.418 nan 8.230 nan 0.000 0.432 36 I N -0.619 119.887 120.570 -0.106 0.000 2.226 36 I HA -0.292 3.876 4.170 -0.003 0.000 0.245 36 I C 2.367 178.449 176.117 -0.058 0.000 1.100 36 I CA 1.303 62.553 61.300 -0.084 0.000 1.374 36 I CB -0.277 37.639 38.000 -0.140 0.000 1.057 36 I HN 0.278 nan 8.210 nan 0.000 0.413 37 E N 0.589 120.747 120.200 -0.071 0.000 2.077 37 E HA -0.194 4.154 4.350 -0.003 0.000 0.193 37 E C 2.380 178.957 176.600 -0.037 0.000 0.989 37 E CA 0.963 57.331 56.400 -0.053 0.000 0.800 37 E CB -0.042 29.622 29.700 -0.059 0.000 0.746 37 E HN 0.395 nan 8.360 nan 0.000 0.452 38 R N 0.525 121.003 120.500 -0.037 0.000 2.092 38 R HA -0.152 4.186 4.340 -0.003 0.000 0.231 38 R C 2.298 178.588 176.300 -0.017 0.000 1.119 38 R CA 1.289 57.373 56.100 -0.026 0.000 0.970 38 R CB -0.124 30.161 30.300 -0.026 0.000 0.864 38 R HN 0.065 nan 8.270 nan 0.000 0.440 39 E N 0.889 121.079 120.200 -0.016 0.000 2.106 39 E HA -0.101 4.247 4.350 -0.003 0.000 0.192 39 E C 1.772 178.372 176.600 -0.000 0.000 0.984 39 E CA 1.401 57.799 56.400 -0.004 0.000 0.806 39 E CB -0.070 29.633 29.700 0.005 0.000 0.750 39 E HN 0.304 nan 8.360 nan 0.000 0.458 40 A N 0.851 123.668 122.820 -0.005 0.000 1.877 40 A HA -0.036 4.282 4.320 -0.003 0.000 0.216 40 A C 2.457 180.037 177.584 -0.006 0.000 1.186 40 A CA 2.002 54.038 52.037 -0.002 0.000 0.620 40 A CB -1.079 17.916 19.000 -0.008 0.000 0.822 40 A HN 0.386 nan 8.150 nan 0.000 0.443 41 A N -0.287 122.526 122.820 -0.011 0.000 1.902 41 A HA -0.190 4.128 4.320 -0.003 0.000 0.217 41 A C 1.898 179.477 177.584 -0.009 0.000 1.181 41 A CA 1.684 53.714 52.037 -0.011 0.000 0.623 41 A CB -0.555 18.436 19.000 -0.014 0.000 0.818 41 A HN 0.635 nan 8.150 nan 0.000 0.443 42 E N -0.664 119.532 120.200 -0.007 0.000 2.265 42 E HA -0.071 4.277 4.350 -0.003 0.000 0.196 42 E C 1.185 177.782 176.600 -0.004 0.000 0.996 42 E CA 0.702 57.099 56.400 -0.006 0.000 0.832 42 E CB -0.145 29.553 29.700 -0.004 0.000 0.756 42 E HN 0.621 nan 8.360 nan 0.000 0.491 43 L N -0.672 120.549 121.223 -0.002 0.000 2.628 43 L HA 0.206 4.544 4.340 -0.003 0.000 0.229 43 L C 1.091 177.957 176.870 -0.005 0.000 1.137 43 L CA 0.127 54.966 54.840 -0.002 0.000 0.909 43 L CB 0.484 42.545 42.059 0.005 0.000 1.137 43 L HN 0.178 nan 8.230 nan 0.000 0.470 44 G N 0.657 109.453 108.800 -0.006 0.000 2.160 44 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.244 44 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.244 44 G C -0.066 174.831 174.900 -0.006 0.000 1.022 44 G CA 0.196 45.291 45.100 -0.007 0.000 0.741 44 G HN 0.261 nan 8.290 nan 0.000 0.508 45 L N -1.555 119.666 121.223 -0.004 0.000 2.279 45 L HA 0.796 5.134 4.340 -0.003 0.000 0.262 45 L C 0.223 177.088 176.870 -0.007 0.000 1.019 45 L CA -1.269 53.569 54.840 -0.003 0.000 0.823 45 L CB 2.080 44.142 42.059 0.004 0.000 1.358 45 L HN 0.040 nan 8.230 nan 0.000 0.432 46 K N 0.928 121.322 120.400 -0.009 0.000 2.463 46 K HA 0.725 5.043 4.320 -0.003 0.000 0.255 46 K C -1.315 175.272 176.600 -0.022 0.000 0.942 46 K CA -0.470 55.807 56.287 -0.017 0.000 0.814 46 K CB 1.965 34.454 32.500 -0.018 0.000 1.122 46 K HN 0.739 nan 8.250 nan 0.000 0.425 47 A N 3.509 126.311 122.820 -0.031 0.000 2.274 47 A HA 0.446 4.764 4.320 -0.003 0.000 0.309 47 A C -0.697 176.848 177.584 -0.065 0.000 1.226 47 A CA -0.639 51.373 52.037 -0.042 0.000 0.853 47 A CB 1.033 20.008 19.000 -0.041 0.000 1.146 47 A HN 0.445 nan 8.150 nan 0.000 0.518 48 V N 4.463 124.328 119.914 -0.081 0.000 2.277 48 V HA 0.233 4.351 4.120 -0.003 0.000 0.269 48 V C -0.196 175.801 176.094 -0.162 0.000 1.036 48 V CA -0.375 61.851 62.300 -0.123 0.000 0.821 48 V CB 0.797 32.539 31.823 -0.135 0.000 1.052 48 V HN 0.596 nan 8.190 nan 0.000 0.462 49 V N 6.340 126.159 119.914 -0.157 0.000 2.383 49 V HA 0.560 4.678 4.120 -0.003 0.000 0.275 49 V C 0.257 176.237 176.094 -0.190 0.000 1.036 49 V CA -0.509 61.693 62.300 -0.163 0.000 0.889 49 V CB 1.079 32.803 31.823 -0.165 0.000 0.985 49 V HN 0.803 nan 8.190 nan 0.000 0.459 50 R N 3.136 123.483 120.500 -0.255 0.000 2.725 50 R HA 0.607 4.945 4.340 -0.003 0.000 0.277 50 R C -1.191 175.045 176.300 -0.107 0.000 0.987 50 R CA -0.777 55.104 56.100 -0.365 0.000 0.901 50 R CB 2.466 32.082 30.300 -1.141 0.000 1.207 50 R HN 0.628 nan 8.270 nan 0.000 0.463 51 Q N 1.570 121.413 119.800 0.071 0.000 2.347 51 Q HA 0.484 4.822 4.340 -0.003 0.000 0.271 51 Q C -1.728 174.442 176.000 0.283 0.000 1.064 51 Q CA -0.256 55.634 55.803 0.143 0.000 0.800 51 Q CB 2.547 31.146 28.738 -0.233 0.000 1.304 51 Q HN 0.604 nan 8.270 nan 0.000 0.438 52 S N 2.475 118.330 115.700 0.258 0.000 2.536 52 S HA 0.352 4.820 4.470 -0.003 0.000 0.271 52 S C -0.689 173.919 174.600 0.012 0.000 1.134 52 S CA -0.467 57.792 58.200 0.098 0.000 0.897 52 S CB 1.102 64.255 63.200 -0.079 0.000 1.094 52 S HN 0.578 nan 8.310 nan 0.000 0.473 53 D N 1.729 122.115 120.400 -0.023 0.000 2.355 53 D HA 0.132 4.770 4.640 -0.003 0.000 0.218 53 D C 0.386 176.655 176.300 -0.051 0.000 1.004 53 D CA 0.569 54.553 54.000 -0.028 0.000 0.880 53 D CB 0.393 41.179 40.800 -0.024 0.000 0.911 53 D HN 0.332 nan 8.370 nan 0.000 0.528 54 S N 0.444 116.089 115.700 -0.091 0.000 2.452 54 S HA 0.064 4.533 4.470 -0.003 0.000 0.284 54 S C 1.130 175.641 174.600 -0.149 0.000 1.171 54 S CA -0.577 57.551 58.200 -0.121 0.000 1.064 54 S CB 1.482 64.590 63.200 -0.154 0.000 0.967 54 S HN 0.062 nan 8.310 nan 0.000 0.484 55 E N 4.489 124.623 120.200 -0.110 0.000 2.077 55 E HA -0.151 4.197 4.350 -0.003 0.000 0.193 55 E C 2.005 178.513 176.600 -0.154 0.000 0.989 55 E CA 1.300 57.634 56.400 -0.109 0.000 0.800 55 E CB -0.254 29.402 29.700 -0.073 0.000 0.746 55 E HN 0.865 nan 8.360 nan 0.000 0.452 56 A N 0.849 123.579 122.820 -0.150 0.000 1.908 56 A HA -0.292 4.026 4.320 -0.003 0.000 0.218 56 A C 2.122 179.545 177.584 -0.267 0.000 1.181 56 A CA 1.995 53.934 52.037 -0.163 0.000 0.627 56 A CB -0.714 18.213 19.000 -0.123 0.000 0.818 56 A HN 0.331 nan 8.150 nan 0.000 0.445 57 Q N -0.100 119.482 119.800 -0.364 0.000 2.084 57 Q HA -0.064 4.275 4.340 -0.003 0.000 0.202 57 Q C 1.847 177.334 176.000 -0.855 0.000 0.978 57 Q CA 1.708 57.112 55.803 -0.665 0.000 0.844 57 Q CB -0.488 27.810 28.738 -0.734 0.000 0.898 57 Q HN 0.665 nan 8.270 nan 0.000 0.426 58 L N -0.400 120.517 121.223 -0.510 0.000 2.046 58 L HA -0.185 4.154 4.340 -0.003 0.000 0.208 58 L C 2.341 179.091 176.870 -0.201 0.000 1.077 58 L CA 1.009 55.709 54.840 -0.234 0.000 0.747 58 L CB -0.539 41.469 42.059 -0.084 0.000 0.896 58 L HN 0.270 nan 8.230 nan 0.000 0.432 59 L N -0.351 120.704 121.223 -0.280 0.000 2.042 59 L HA -0.257 4.081 4.340 -0.003 0.000 0.210 59 L C 2.312 178.739 176.870 -0.739 0.000 1.076 59 L CA 1.401 55.981 54.840 -0.434 0.000 0.749 59 L CB -0.608 41.258 42.059 -0.321 0.000 0.893 59 L HN 0.299 nan 8.230 nan 0.000 0.432 60 D N -0.593 119.531 120.400 -0.459 0.000 2.097 60 D HA -0.226 4.412 4.640 -0.003 0.000 0.195 60 D C 2.004 178.267 176.300 -0.062 0.000 0.989 60 D CA 1.302 55.151 54.000 -0.251 0.000 0.827 60 D CB -0.052 40.612 40.800 -0.227 0.000 0.966 60 D HN 0.205 nan 8.370 nan 0.000 0.456 61 W N 0.554 121.789 121.300 -0.108 0.000 2.363 61 W HA 0.005 4.665 4.660 -0.001 0.000 0.296 61 W C 2.376 178.862 176.519 -0.055 0.000 1.212 61 W CA 0.232 57.543 57.345 -0.056 0.000 1.260 61 W CB -1.023 28.411 29.460 -0.042 0.000 1.131 61 W HN 0.132 nan 8.180 nan 0.000 0.530 62 I N -0.984 119.646 120.570 0.099 0.000 2.286 62 I HA -0.286 3.882 4.170 -0.003 0.000 0.245 62 I C 2.260 178.431 176.117 0.091 0.000 1.104 62 I CA 1.356 62.686 61.300 0.050 0.000 1.397 62 I CB -0.658 37.336 38.000 -0.011 0.000 1.072 62 I HN -0.003 nan 8.210 nan 0.000 0.417 63 H N 0.267 119.381 119.070 0.073 0.000 2.319 63 H HA -0.236 4.318 4.556 -0.004 0.000 0.297 63 H C 2.297 177.661 175.328 0.060 0.000 1.097 63 H CA 1.436 57.514 56.048 0.051 0.000 1.285 63 H CB -0.101 29.681 29.762 0.034 0.000 1.368 63 H HN 0.407 nan 8.280 nan 0.000 0.495 64 Q N 0.274 120.198 119.800 0.206 0.000 2.124 64 Q HA -0.121 4.217 4.340 -0.003 0.000 0.202 64 Q C 2.663 178.727 176.000 0.106 0.000 0.977 64 Q CA 1.011 56.901 55.803 0.145 0.000 0.850 64 Q CB -0.043 28.789 28.738 0.156 0.000 0.901 64 Q HN 0.493 nan 8.270 nan 0.000 0.429 65 A N 0.993 123.876 122.820 0.105 0.000 1.930 65 A HA -0.085 4.233 4.320 -0.003 0.000 0.217 65 A C 2.264 179.889 177.584 0.069 0.000 1.175 65 A CA 1.476 53.557 52.037 0.074 0.000 0.627 65 A CB -0.656 18.384 19.000 0.068 0.000 0.815 65 A HN 0.391 nan 8.150 nan 0.000 0.443 66 A N 0.063 122.935 122.820 0.086 0.000 1.873 66 A HA -0.145 4.173 4.320 -0.003 0.000 0.215 66 A C 1.757 179.376 177.584 0.059 0.000 1.186 66 A CA 1.763 53.845 52.037 0.074 0.000 0.616 66 A CB -0.502 18.554 19.000 0.093 0.000 0.823 66 A HN 0.430 nan 8.150 nan 0.000 0.442 67 D N -0.021 120.418 120.400 0.065 0.000 2.178 67 D HA 0.019 4.657 4.640 -0.003 0.000 0.202 67 D C 1.920 178.244 176.300 0.040 0.000 0.974 67 D CA 1.402 55.430 54.000 0.048 0.000 0.841 67 D CB -0.222 40.608 40.800 0.050 0.000 0.953 67 D HN 0.437 nan 8.370 nan 0.000 0.478 68 A N 0.152 122.998 122.820 0.044 0.000 2.218 68 A HA 0.464 4.782 4.320 -0.003 0.000 0.209 68 A C 1.270 178.872 177.584 0.031 0.000 1.168 68 A CA 0.916 52.973 52.037 0.035 0.000 0.804 68 A CB -0.032 18.988 19.000 0.034 0.000 0.834 68 A HN 0.195 nan 8.150 nan 0.000 0.482 69 A N -0.131 122.710 122.820 0.035 0.000 2.739 69 A HA -0.173 4.145 4.320 -0.003 0.000 0.296 69 A C -0.105 177.497 177.584 0.030 0.000 1.488 69 A CA 1.221 53.277 52.037 0.032 0.000 0.746 69 A CB -2.297 16.719 19.000 0.027 0.000 1.047 69 A HN 0.658 nan 8.150 nan 0.000 0.477 70 E N 0.711 120.931 120.200 0.033 0.000 2.191 70 E HA 0.537 4.885 4.350 -0.003 0.000 0.274 70 E C -2.324 174.296 176.600 0.034 0.000 0.948 70 E CA -2.260 54.157 56.400 0.029 0.000 0.802 70 E CB 1.415 31.128 29.700 0.021 0.000 1.137 70 E HN 0.423 nan 8.360 nan 0.000 0.397 71 P HA 0.014 nan 4.420 nan 0.000 0.269 71 P C -0.707 176.616 177.300 0.038 0.000 1.209 71 P CA -0.102 63.025 63.100 0.044 0.000 0.776 71 P CB 0.734 32.469 31.700 0.058 0.000 0.876 72 V N 4.231 124.168 119.914 0.038 0.000 2.487 72 V HA 0.353 4.471 4.120 -0.003 0.000 0.298 72 V C 0.408 176.520 176.094 0.030 0.000 1.028 72 V CA -0.591 61.729 62.300 0.033 0.000 0.860 72 V CB 1.666 33.510 31.823 0.035 0.000 0.991 72 V HN 0.376 nan 8.190 nan 0.000 0.427 73 I N 5.807 126.400 120.570 0.038 0.000 2.307 73 I HA 0.406 4.574 4.170 -0.003 0.000 0.289 73 I C -0.766 175.376 176.117 0.041 0.000 1.021 73 I CA -0.427 60.893 61.300 0.034 0.000 1.224 73 I CB 1.434 39.480 38.000 0.076 0.000 1.376 73 I HN 0.383 nan 8.210 nan 0.000 0.470 74 L N 7.938 129.156 121.223 -0.008 0.000 2.325 74 L HA 0.511 4.849 4.340 -0.003 0.000 0.281 74 L C -0.672 176.145 176.870 -0.089 0.000 1.004 74 L CA -0.129 54.705 54.840 -0.009 0.000 0.823 74 L CB 1.275 43.329 42.059 -0.008 0.000 1.236 74 L HN 0.434 nan 8.230 nan 0.000 0.415 75 N N 3.854 122.527 118.700 -0.046 0.000 2.558 75 N HA 0.438 5.176 4.740 -0.003 0.000 0.242 75 N C 0.163 175.625 175.510 -0.080 0.000 0.979 75 N CA 0.187 53.148 53.050 -0.150 0.000 0.931 75 N CB 1.845 40.306 38.487 -0.043 0.000 1.122 75 N HN 0.749 nan 8.380 nan 0.000 0.508 76 A N 2.356 125.093 122.820 -0.139 0.000 2.251 76 A HA 0.424 4.742 4.320 -0.003 0.000 0.209 76 A C 1.353 178.914 177.584 -0.039 0.000 1.187 76 A CA 0.577 52.578 52.037 -0.060 0.000 0.823 76 A CB -0.754 18.212 19.000 -0.058 0.000 0.846 76 A HN 0.897 nan 8.150 nan 0.000 0.486 77 G N -0.395 108.374 108.800 -0.052 0.000 2.611 77 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.301 77 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.301 77 G C 1.336 176.273 174.900 0.062 0.000 1.233 77 G CA 0.345 45.463 45.100 0.029 0.000 0.993 77 G HN 1.274 nan 8.290 nan 0.000 0.553 78 G N -0.277 108.587 108.800 0.106 0.000 2.471 78 G HA2 0.181 4.139 3.960 -0.003 0.000 0.219 78 G HA3 0.181 4.139 3.960 -0.003 0.000 0.219 78 G C 1.838 176.804 174.900 0.111 0.000 1.125 78 G CA 1.205 46.411 45.100 0.176 0.000 0.775 78 G HN 0.724 nan 8.290 nan 0.000 0.548 79 L N 0.711 121.958 121.223 0.040 0.000 2.362 79 L HA -0.046 4.292 4.340 -0.003 0.000 0.219 79 L C 2.958 179.828 176.870 -0.001 0.000 1.134 79 L CA 0.893 55.748 54.840 0.026 0.000 0.807 79 L CB -0.707 41.355 42.059 0.004 0.000 0.927 79 L HN 0.131 nan 8.230 nan 0.000 0.447 80 T N -1.332 113.153 114.554 -0.114 0.000 2.699 80 T HA -0.212 4.136 4.350 -0.003 0.000 0.268 80 T C 1.562 176.160 174.700 -0.169 0.000 1.036 80 T CA 1.485 63.453 62.100 -0.220 0.000 1.147 80 T CB -0.296 68.334 68.868 -0.398 0.000 0.862 80 T HN 0.458 nan 8.240 nan 0.000 0.446 81 H N 0.107 119.293 119.070 0.193 0.000 2.553 81 H HA 0.230 4.784 4.556 -0.003 0.000 0.265 81 H C 2.182 177.745 175.328 0.393 0.000 0.964 81 H CA 1.397 57.581 56.048 0.226 0.000 1.156 81 H CB 0.077 29.978 29.762 0.232 0.000 1.411 81 H HN 0.565 nan 8.280 nan 0.000 0.558 82 T N -3.482 111.314 114.554 0.403 0.000 2.966 82 T HA 0.106 4.454 4.350 -0.003 0.000 0.254 82 T C 0.910 175.671 174.700 0.102 0.000 0.961 82 T CA -0.233 62.047 62.100 0.301 0.000 0.915 82 T CB 0.199 69.165 68.868 0.164 0.000 1.186 82 T HN 0.030 nan 8.240 nan 0.000 0.505 83 S N 1.156 116.876 115.700 0.032 0.000 2.420 83 S HA 0.505 4.973 4.470 -0.003 0.000 0.313 83 S C 1.011 175.444 174.600 -0.279 0.000 1.079 83 S CA -0.633 57.502 58.200 -0.110 0.000 1.104 83 S CB 0.875 64.046 63.200 -0.047 0.000 0.969 83 S HN 0.210 nan 8.310 nan 0.000 0.471 84 V N 5.602 125.277 119.914 -0.398 0.000 2.591 84 V HA -0.022 4.096 4.120 -0.003 0.000 0.249 84 V C 2.621 178.612 176.094 -0.171 0.000 1.053 84 V CA 1.845 63.907 62.300 -0.397 0.000 1.068 84 V CB -1.020 30.576 31.823 -0.378 0.000 0.689 84 V HN 0.911 nan 8.190 nan 0.000 0.462 85 A N 0.079 122.826 122.820 -0.121 0.000 1.908 85 A HA -0.219 4.099 4.320 -0.003 0.000 0.218 85 A C 2.161 179.720 177.584 -0.041 0.000 1.181 85 A CA 2.135 54.136 52.037 -0.060 0.000 0.627 85 A CB -0.545 18.426 19.000 -0.048 0.000 0.818 85 A HN 0.441 nan 8.150 nan 0.000 0.445 86 L N -0.217 120.974 121.223 -0.055 0.000 2.056 86 L HA -0.092 4.247 4.340 -0.003 0.000 0.207 86 L C 2.493 179.354 176.870 -0.016 0.000 1.078 86 L CA 2.236 57.054 54.840 -0.036 0.000 0.749 86 L CB -0.571 41.468 42.059 -0.034 0.000 0.901 86 L HN 0.498 nan 8.230 nan 0.000 0.433 87 R N -0.472 120.014 120.500 -0.022 0.000 2.094 87 R HA -0.207 4.131 4.340 -0.003 0.000 0.239 87 R C 1.841 178.149 176.300 0.014 0.000 1.137 87 R CA 2.175 58.280 56.100 0.008 0.000 0.943 87 R CB -0.452 29.856 30.300 0.013 0.000 0.850 87 R HN 0.395 nan 8.270 nan 0.000 0.433 88 D N 0.177 120.578 120.400 0.001 0.000 2.144 88 D HA -0.121 4.518 4.640 -0.003 0.000 0.199 88 D C 1.739 178.066 176.300 0.045 0.000 0.984 88 D CA 1.497 55.508 54.000 0.018 0.000 0.834 88 D CB -0.273 40.531 40.800 0.007 0.000 0.955 88 D HN 0.434 nan 8.370 nan 0.000 0.465 89 A N 0.246 123.100 122.820 0.056 0.000 1.898 89 A HA -0.165 4.153 4.320 -0.003 0.000 0.216 89 A C 2.473 180.103 177.584 0.076 0.000 1.181 89 A CA 1.149 53.248 52.037 0.102 0.000 0.620 89 A CB -0.871 18.165 19.000 0.060 0.000 0.819 89 A HN 0.346 nan 8.150 nan 0.000 0.442 90 C N -0.900 118.426 119.300 0.043 0.000 2.432 90 C HA 0.126 4.585 4.460 -0.003 0.000 0.280 90 C C 3.183 178.197 174.990 0.040 0.000 1.353 90 C CA 0.528 59.569 59.018 0.038 0.000 1.766 90 C CB -1.302 26.454 27.740 0.025 0.000 1.924 90 C HN 0.690 nan 8.230 nan 0.000 0.509 91 A N 0.337 123.181 122.820 0.040 0.000 2.067 91 A HA -0.154 4.165 4.320 -0.003 0.000 0.219 91 A C 2.010 179.617 177.584 0.038 0.000 1.158 91 A CA 1.180 53.239 52.037 0.036 0.000 0.661 91 A CB -0.471 18.549 19.000 0.034 0.000 0.801 91 A HN 0.710 nan 8.150 nan 0.000 0.452 92 E N -0.364 119.865 120.200 0.048 0.000 2.347 92 E HA 0.001 4.349 4.350 -0.003 0.000 0.196 92 E C -0.247 176.381 176.600 0.047 0.000 1.008 92 E CA -0.074 56.355 56.400 0.048 0.000 0.852 92 E CB -0.174 29.566 29.700 0.065 0.000 0.783 92 E HN 0.592 nan 8.360 nan 0.000 0.505 93 L N 1.490 122.742 121.223 0.047 0.000 2.410 93 L HA -0.006 4.333 4.340 -0.003 0.000 0.273 93 L C 1.491 178.382 176.870 0.035 0.000 1.144 93 L CA -0.231 54.635 54.840 0.043 0.000 0.863 93 L CB 0.957 43.041 42.059 0.042 0.000 1.140 93 L HN 0.050 nan 8.230 nan 0.000 0.463 94 S N 1.280 117.001 115.700 0.035 0.000 2.499 94 S HA 0.203 4.671 4.470 -0.003 0.000 0.225 94 S C 0.859 175.478 174.600 0.032 0.000 1.050 94 S CA 0.076 58.294 58.200 0.030 0.000 0.928 94 S CB 0.245 63.461 63.200 0.028 0.000 0.803 94 S HN 0.625 nan 8.310 nan 0.000 0.506 95 A N 3.236 126.078 122.820 0.036 0.000 2.386 95 A HA 0.588 4.906 4.320 -0.003 0.000 0.248 95 A C -2.528 175.083 177.584 0.046 0.000 1.082 95 A CA -1.388 50.674 52.037 0.041 0.000 0.789 95 A CB -0.725 18.299 19.000 0.040 0.000 1.025 95 A HN 0.264 nan 8.150 nan 0.000 0.490 96 P HA 0.158 nan 4.420 nan 0.000 0.263 96 P C -0.816 176.511 177.300 0.046 0.000 1.175 96 P CA 0.307 63.450 63.100 0.071 0.000 0.761 96 P CB 0.241 32.036 31.700 0.158 0.000 0.794 97 L N 5.137 126.368 121.223 0.014 0.000 2.325 97 L HA 0.542 4.880 4.340 -0.003 0.000 0.281 97 L C -1.108 175.738 176.870 -0.040 0.000 1.004 97 L CA -0.203 54.636 54.840 -0.001 0.000 0.823 97 L CB 0.836 42.897 42.059 0.003 0.000 1.236 97 L HN 0.216 nan 8.230 nan 0.000 0.415 98 I N 4.480 125.022 120.570 -0.046 0.000 2.382 98 I HA 0.358 4.526 4.170 -0.003 0.000 0.286 98 I C -0.119 175.949 176.117 -0.083 0.000 1.002 98 I CA -0.526 60.720 61.300 -0.090 0.000 1.135 98 I CB 1.718 39.652 38.000 -0.111 0.000 1.288 98 I HN 0.650 nan 8.210 nan 0.000 0.448 99 E N 5.837 125.989 120.200 -0.079 0.000 2.316 99 E HA 0.395 4.743 4.350 -0.003 0.000 0.275 99 E C -1.366 175.167 176.600 -0.112 0.000 1.029 99 E CA -0.318 56.035 56.400 -0.078 0.000 0.871 99 E CB 1.214 30.904 29.700 -0.015 0.000 1.022 99 E HN 0.349 nan 8.360 nan 0.000 0.418 100 V N 5.603 125.381 119.914 -0.226 0.000 2.588 100 V HA 0.316 4.434 4.120 -0.003 0.000 0.304 100 V C -0.752 175.083 176.094 -0.432 0.000 1.042 100 V CA -0.732 61.379 62.300 -0.315 0.000 0.877 100 V CB 1.890 33.373 31.823 -0.567 0.000 0.996 100 V HN 0.709 nan 8.190 nan 0.000 0.425 101 H N 4.500 123.470 119.070 -0.167 0.000 2.667 101 H HA 0.468 5.022 4.556 -0.003 0.000 0.353 101 H C 0.592 175.871 175.328 -0.082 0.000 1.072 101 H CA -0.493 55.496 56.048 -0.098 0.000 1.214 101 H CB 2.674 32.396 29.762 -0.066 0.000 1.600 101 H HN 0.491 nan 8.280 nan 0.000 0.527 102 I N 1.321 121.926 120.570 0.059 0.000 2.142 102 I HA -0.199 3.970 4.170 -0.003 0.000 0.240 102 I C 1.382 177.538 176.117 0.066 0.000 1.078 102 I CA 1.086 62.426 61.300 0.067 0.000 1.343 102 I CB 0.024 38.092 38.000 0.113 0.000 1.046 102 I HN 0.420 nan 8.210 nan 0.000 0.405 103 S N 0.781 116.526 115.700 0.075 0.000 2.652 103 S HA 0.174 4.642 4.470 -0.003 0.000 0.270 103 S C 0.113 174.728 174.600 0.025 0.000 1.243 103 S CA -0.784 57.444 58.200 0.046 0.000 0.999 103 S CB 1.100 64.323 63.200 0.038 0.000 0.973 103 S HN 0.198 nan 8.310 nan 0.000 0.544 104 N N 1.163 119.867 118.700 0.007 0.000 2.406 104 N HA 0.043 4.781 4.740 -0.003 0.000 0.265 104 N C 0.778 176.243 175.510 -0.076 0.000 1.203 104 N CA -0.050 52.995 53.050 -0.007 0.000 0.945 104 N CB 0.646 39.147 38.487 0.023 0.000 1.165 104 N HN 0.540 nan 8.380 nan 0.000 0.485 105 V N 4.734 124.530 119.914 -0.197 0.000 2.759 105 V HA -0.149 3.969 4.120 -0.003 0.000 0.256 105 V C 1.448 177.305 176.094 -0.395 0.000 1.080 105 V CA 1.520 63.608 62.300 -0.353 0.000 1.101 105 V CB -0.642 30.837 31.823 -0.573 0.000 0.698 105 V HN 0.714 nan 8.190 nan 0.000 0.477 106 H N -0.808 118.194 119.070 -0.113 0.000 2.548 106 H HA 0.284 4.839 4.556 -0.003 0.000 0.265 106 H C 1.898 177.170 175.328 -0.094 0.000 0.969 106 H CA 0.893 56.879 56.048 -0.104 0.000 1.155 106 H CB 0.177 29.892 29.762 -0.079 0.000 1.394 106 H HN 0.507 nan 8.280 nan 0.000 0.570 107 A N 0.989 123.809 122.820 -0.001 0.000 2.307 107 A HA 0.142 4.460 4.320 -0.003 0.000 0.218 107 A C 1.324 178.871 177.584 -0.062 0.000 1.228 107 A CA -0.155 51.870 52.037 -0.020 0.000 0.857 107 A CB 0.168 19.163 19.000 -0.009 0.000 0.897 107 A HN 0.134 nan 8.150 nan 0.000 0.495 108 R N -0.346 120.085 120.500 -0.114 0.000 3.412 108 R HA 0.419 4.757 4.340 -0.003 0.000 0.216 108 R C -0.774 175.387 176.300 -0.230 0.000 1.677 108 R CA -0.912 55.091 56.100 -0.161 0.000 0.931 108 R CB -0.064 30.125 30.300 -0.186 0.000 2.019 108 R HN 0.233 nan 8.270 nan 0.000 0.537 109 E N 1.765 121.744 120.200 -0.368 0.000 2.415 109 E HA -0.048 4.301 4.350 -0.003 0.000 0.262 109 E C 0.767 177.051 176.600 -0.526 0.000 1.038 109 E CA 0.094 56.199 56.400 -0.493 0.000 0.921 109 E CB 0.483 29.673 29.700 -0.850 0.000 0.950 109 E HN 0.315 nan 8.360 nan 0.000 0.438 110 E N 1.557 121.568 120.200 -0.314 0.000 2.118 110 E HA -0.177 4.171 4.350 -0.003 0.000 0.195 110 E C 1.737 178.229 176.600 -0.180 0.000 0.992 110 E CA 0.982 57.274 56.400 -0.181 0.000 0.804 110 E CB -0.272 29.392 29.700 -0.060 0.000 0.741 110 E HN 0.668 nan 8.360 nan 0.000 0.458 111 F N 0.392 120.279 119.950 -0.105 0.000 2.408 111 F HA -0.004 4.521 4.527 -0.003 0.000 0.300 111 F C 1.792 177.414 175.800 -0.296 0.000 1.090 111 F CA 0.669 58.590 58.000 -0.131 0.000 1.427 111 F CB -0.534 38.409 39.000 -0.096 0.000 1.070 111 F HN -0.168 nan 8.300 nan 0.000 0.549 112 R N 0.491 120.591 120.500 -0.666 0.000 2.299 112 R HA 0.158 4.496 4.340 -0.003 0.000 0.197 112 R C 1.561 177.607 176.300 -0.423 0.000 0.971 112 R CA 0.189 55.789 56.100 -0.833 0.000 1.030 112 R CB -0.179 29.692 30.300 -0.715 0.000 0.932 112 R HN 0.350 nan 8.270 nan 0.000 0.477 113 R N -0.077 120.282 120.500 -0.236 0.000 2.310 113 R HA 0.047 4.385 4.340 -0.003 0.000 0.202 113 R C 0.316 176.639 176.300 0.038 0.000 0.933 113 R CA 0.168 56.208 56.100 -0.099 0.000 1.054 113 R CB 0.145 30.451 30.300 0.011 0.000 0.985 113 R HN 0.207 nan 8.270 nan 0.000 0.489 114 H N 0.236 119.290 119.070 -0.027 0.000 2.476 114 H HA 0.280 4.834 4.556 -0.003 0.000 0.328 114 H C -1.336 174.041 175.328 0.081 0.000 1.073 114 H CA -0.125 55.916 56.048 -0.012 0.000 1.229 114 H CB 1.794 31.511 29.762 -0.075 0.000 1.432 114 H HN -0.117 nan 8.280 nan 0.000 0.477 115 S N 4.428 119.757 115.700 -0.619 0.000 2.519 115 S HA 0.198 4.666 4.470 -0.003 0.000 0.309 115 S C -0.071 174.137 174.600 -0.654 0.000 1.100 115 S CA -0.616 57.299 58.200 -0.475 0.000 1.059 115 S CB 0.613 63.706 63.200 -0.179 0.000 1.008 115 S HN 0.605 nan 8.310 nan 0.000 0.478 116 Y N 3.713 123.793 120.300 -0.367 0.000 2.516 116 Y HA 0.164 4.712 4.550 -0.002 0.000 0.291 116 Y C 1.638 177.490 175.900 -0.081 0.000 1.131 116 Y CA 0.886 58.898 58.100 -0.148 0.000 1.281 116 Y CB -0.045 38.405 38.460 -0.018 0.000 1.013 116 Y HN 0.605 nan 8.280 nan 0.000 0.554 117 L N -2.177 119.073 121.223 0.046 0.000 2.249 117 L HA -0.086 4.252 4.340 -0.003 0.000 0.207 117 L C 2.349 179.223 176.870 0.006 0.000 1.090 117 L CA 0.543 55.401 54.840 0.030 0.000 0.802 117 L CB -0.551 41.516 42.059 0.013 0.000 0.947 117 L HN -0.043 nan 8.230 nan 0.000 0.453 118 S N 0.613 116.301 115.700 -0.020 0.000 2.365 118 S HA -0.135 4.333 4.470 -0.003 0.000 0.225 118 S C -0.351 174.244 174.600 -0.008 0.000 1.039 118 S CA 1.826 60.015 58.200 -0.019 0.000 1.033 118 S CB -1.154 62.028 63.200 -0.030 0.000 0.887 118 S HN 0.300 nan 8.310 nan 0.000 0.447 119 P HA -0.028 nan 4.420 nan 0.000 0.218 119 P C 1.094 178.405 177.300 0.019 0.000 1.148 119 P CA 0.857 63.967 63.100 0.017 0.000 0.822 119 P CB -0.196 31.527 31.700 0.038 0.000 0.784 120 I N -5.614 114.970 120.570 0.022 0.000 3.956 120 I HA 0.403 4.571 4.170 -0.003 0.000 0.333 120 I C 0.726 176.849 176.117 0.009 0.000 1.302 120 I CA -0.877 60.436 61.300 0.022 0.000 1.122 120 I CB -0.655 37.365 38.000 0.034 0.000 1.013 120 I HN -0.264 nan 8.210 nan 0.000 0.405 121 A N 0.530 123.348 122.820 -0.004 0.000 2.279 121 A HA 0.603 4.921 4.320 -0.003 0.000 0.303 121 A C 1.297 178.858 177.584 -0.037 0.000 1.108 121 A CA -0.007 52.018 52.037 -0.020 0.000 0.830 121 A CB 0.308 19.290 19.000 -0.030 0.000 1.106 121 A HN 0.260 nan 8.150 nan 0.000 0.493 122 T N 0.622 115.142 114.554 -0.057 0.000 2.643 122 T HA 0.219 4.567 4.350 -0.003 0.000 0.264 122 T C 1.017 175.633 174.700 -0.139 0.000 1.045 122 T CA 1.776 63.822 62.100 -0.091 0.000 1.155 122 T CB -0.254 68.545 68.868 -0.115 0.000 0.863 122 T HN 1.206 nan 8.240 nan 0.000 0.420 123 G N -0.682 108.012 108.800 -0.176 0.000 2.687 123 G HA2 0.560 4.518 3.960 -0.003 0.000 0.291 123 G HA3 0.560 4.518 3.960 -0.003 0.000 0.291 123 G C -2.062 172.763 174.900 -0.125 0.000 1.420 123 G CA -0.595 44.402 45.100 -0.173 0.000 0.796 123 G HN 0.173 nan 8.290 nan 0.000 0.485 124 V N 0.412 120.270 119.914 -0.092 0.000 2.638 124 V HA 0.543 4.662 4.120 -0.003 0.000 0.306 124 V C -0.621 175.449 176.094 -0.040 0.000 1.052 124 V CA -0.502 61.771 62.300 -0.045 0.000 0.885 124 V CB 1.650 33.474 31.823 0.000 0.000 0.999 124 V HN 0.633 nan 8.190 nan 0.000 0.424 125 I N 4.513 125.059 120.570 -0.040 0.000 2.389 125 I HA 0.639 4.807 4.170 -0.003 0.000 0.288 125 I C -0.880 175.237 176.117 -0.001 0.000 0.999 125 I CA -0.765 60.514 61.300 -0.036 0.000 1.129 125 I CB 2.033 39.989 38.000 -0.073 0.000 1.288 125 I HN 0.286 nan 8.210 nan 0.000 0.444 126 V N 4.613 124.542 119.914 0.024 0.000 2.709 126 V HA 0.624 4.742 4.120 -0.003 0.000 0.308 126 V C 0.689 176.805 176.094 0.036 0.000 1.062 126 V CA -0.021 62.307 62.300 0.047 0.000 0.901 126 V CB 1.707 33.551 31.823 0.035 0.000 1.003 126 V HN 1.007 nan 8.190 nan 0.000 0.425 127 G N 4.028 112.849 108.800 0.035 0.000 2.143 127 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.249 127 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.249 127 G C 0.308 175.223 174.900 0.025 0.000 0.981 127 G CA 0.444 45.562 45.100 0.031 0.000 0.665 127 G HN 0.680 nan 8.290 nan 0.000 0.528 128 L N 0.617 121.852 121.223 0.019 0.000 2.791 128 L HA 0.475 4.813 4.340 -0.003 0.000 0.239 128 L C 1.790 178.678 176.870 0.030 0.000 1.203 128 L CA 0.182 55.034 54.840 0.020 0.000 1.002 128 L CB -0.410 41.656 42.059 0.012 0.000 1.295 128 L HN 0.882 nan 8.230 nan 0.000 0.504 129 G N 1.781 110.604 108.800 0.039 0.000 2.601 129 G HA2 -0.359 3.599 3.960 -0.003 0.000 0.261 129 G HA3 -0.359 3.599 3.960 -0.003 0.000 0.261 129 G C 0.731 175.689 174.900 0.097 0.000 1.289 129 G CA 0.218 45.355 45.100 0.061 0.000 0.920 129 G HN 0.398 nan 8.290 nan 0.000 0.571 130 I N -1.854 118.797 120.570 0.135 0.000 2.756 130 I HA -0.001 4.168 4.170 -0.003 0.000 0.262 130 I C 2.248 178.507 176.117 0.235 0.000 1.225 130 I CA 2.208 63.653 61.300 0.242 0.000 1.472 130 I CB -0.347 37.732 38.000 0.133 0.000 1.094 130 I HN 0.575 nan 8.210 nan 0.000 0.454 131 Q N 1.748 121.621 119.800 0.121 0.000 2.364 131 Q HA -0.077 4.261 4.340 -0.003 0.000 0.207 131 Q C 2.228 178.274 176.000 0.076 0.000 0.970 131 Q CA 1.133 56.990 55.803 0.091 0.000 0.888 131 Q CB -0.124 28.647 28.738 0.055 0.000 0.951 131 Q HN 0.728 nan 8.270 nan 0.000 0.469 132 G N -0.112 108.711 108.800 0.038 0.000 2.440 132 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.218 132 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.218 132 G C 0.858 175.713 174.900 -0.074 0.000 1.154 132 G CA 0.902 45.968 45.100 -0.058 0.000 0.767 132 G HN 0.404 nan 8.290 nan 0.000 0.552 133 Y N 0.683 120.981 120.300 -0.002 0.000 2.128 133 Y HA -0.086 4.462 4.550 -0.004 0.000 0.284 133 Y C 2.834 178.735 175.900 0.003 0.000 1.154 133 Y CA 1.190 59.285 58.100 -0.008 0.000 1.149 133 Y CB -0.317 38.129 38.460 -0.024 0.000 0.976 133 Y HN 0.084 nan 8.280 nan 0.000 0.505 134 L N -0.851 120.474 121.223 0.171 0.000 2.156 134 L HA -0.167 4.171 4.340 -0.003 0.000 0.208 134 L C 2.070 178.988 176.870 0.081 0.000 1.095 134 L CA 0.904 55.804 54.840 0.101 0.000 0.770 134 L CB -0.624 41.479 42.059 0.074 0.000 0.914 134 L HN 0.278 nan 8.230 nan 0.000 0.439 135 L N -0.112 121.153 121.223 0.071 0.000 2.156 135 L HA -0.074 4.264 4.340 -0.003 0.000 0.208 135 L C 2.863 179.786 176.870 0.089 0.000 1.095 135 L CA 0.794 55.675 54.840 0.068 0.000 0.770 135 L CB -0.605 41.482 42.059 0.046 0.000 0.914 135 L HN 0.209 nan 8.230 nan 0.000 0.439 136 A N 0.164 123.025 122.820 0.067 0.000 1.930 136 A HA -0.110 4.208 4.320 -0.003 0.000 0.217 136 A C 2.245 179.915 177.584 0.143 0.000 1.175 136 A CA 1.101 53.184 52.037 0.077 0.000 0.627 136 A CB -0.525 18.480 19.000 0.010 0.000 0.815 136 A HN 0.324 nan 8.150 nan 0.000 0.443 137 L N -1.145 120.148 121.223 0.116 0.000 2.046 137 L HA -0.172 4.166 4.340 -0.003 0.000 0.208 137 L C 2.781 179.715 176.870 0.107 0.000 1.077 137 L CA 1.778 56.681 54.840 0.104 0.000 0.747 137 L CB -0.377 41.728 42.059 0.076 0.000 0.896 137 L HN 0.423 nan 8.230 nan 0.000 0.432 138 R N -0.950 119.614 120.500 0.108 0.000 2.115 138 R HA -0.229 4.109 4.340 -0.003 0.000 0.230 138 R C 2.424 178.799 176.300 0.125 0.000 1.111 138 R CA 1.350 57.504 56.100 0.090 0.000 0.976 138 R CB -0.351 29.995 30.300 0.077 0.000 0.870 138 R HN 0.314 nan 8.270 nan 0.000 0.445 139 Y N 0.928 121.275 120.300 0.078 0.000 2.128 139 Y HA -0.221 4.327 4.550 -0.003 0.000 0.284 139 Y C 1.662 177.685 175.900 0.205 0.000 1.154 139 Y CA 1.795 59.982 58.100 0.145 0.000 1.149 139 Y CB -0.201 38.309 38.460 0.083 0.000 0.976 139 Y HN 0.025 nan 8.280 nan 0.000 0.505 140 L N -0.166 121.149 121.223 0.153 0.000 2.056 140 L HA -0.182 4.156 4.340 -0.003 0.000 0.207 140 L C 2.830 179.696 176.870 -0.008 0.000 1.078 140 L CA 1.131 56.004 54.840 0.055 0.000 0.749 140 L CB -1.022 41.111 42.059 0.123 0.000 0.901 140 L HN 0.346 nan 8.230 nan 0.000 0.433 141 A N -0.558 122.266 122.820 0.005 0.000 1.933 141 A HA -0.160 4.158 4.320 -0.003 0.000 0.218 141 A C 2.100 179.640 177.584 -0.074 0.000 1.175 141 A CA 1.318 53.342 52.037 -0.021 0.000 0.628 141 A CB -0.268 18.729 19.000 -0.005 0.000 0.814 141 A HN 0.326 nan 8.150 nan 0.000 0.444 142 E N -0.706 119.423 120.200 -0.119 0.000 2.502 142 E HA -0.040 4.308 4.350 -0.003 0.000 0.194 142 E C 0.022 176.323 176.600 -0.498 0.000 1.062 142 E CA 0.579 56.825 56.400 -0.257 0.000 0.867 142 E CB -0.125 29.423 29.700 -0.252 0.000 0.888 142 E HN 0.847 nan 8.360 nan 0.000 0.510 143 H N -1.160 117.762 119.070 -0.247 0.000 2.567 143 H HA 0.197 4.751 4.556 -0.003 0.000 0.267 143 H C 0.287 175.531 175.328 -0.141 0.000 1.148 143 H CA -0.295 55.608 56.048 -0.242 0.000 1.031 143 H CB 0.632 30.134 29.762 -0.433 0.000 1.691 143 H HN -0.169 nan 8.280 nan 0.000 0.588 144 V N 0.000 119.887 119.914 -0.046 0.000 2.409 144 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 144 V CA 0.000 62.285 62.300 -0.025 0.000 1.235 144 V CB 0.000 31.806 31.823 -0.028 0.000 1.184 144 V HN 0.000 nan 8.190 nan 0.000 0.556