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_K DATA FIRST_RESID 3 DATA SEQUENCE LIVNVINGPN LGRLGRREXX XXGGTTHDEL VALIEREAAE LGLKAVVRQS DATA SEQUENCE DSEAQLLDWI HQAADAAEPV ILNAGGLTHT SVALRDACAE LSAPLIEVHI DATA SEQUENCE SNVHAREEFR RHSYLSPIAT GVIVGLGIQG YLLALRYLAE H 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 0.000 176.869 176.870 -0.002 0.000 1.165 3 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 3 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 4 I N 1.419 121.988 120.570 -0.001 0.000 2.441 4 I HA 0.950 5.124 4.170 0.007 0.000 0.295 4 I C -0.066 176.051 176.117 -0.001 0.000 0.994 4 I CA -1.266 60.031 61.300 -0.006 0.000 1.144 4 I CB 1.480 39.473 38.000 -0.012 0.000 1.314 4 I HN 1.114 nan 8.210 nan 0.000 0.445 5 V N 5.731 125.643 119.914 -0.004 0.000 2.495 5 V HA 0.458 4.582 4.120 0.007 0.000 0.298 5 V C -0.099 175.986 176.094 -0.014 0.000 1.031 5 V CA -1.064 61.239 62.300 0.005 0.000 0.871 5 V CB 1.598 33.433 31.823 0.021 0.000 0.988 5 V HN 0.918 nan 8.190 nan 0.000 0.432 6 N N 3.192 121.885 118.700 -0.012 0.000 2.419 6 N HA 0.389 5.133 4.740 0.007 0.000 0.264 6 N C -0.773 174.723 175.510 -0.023 0.000 1.031 6 N CA -0.204 52.821 53.050 -0.042 0.000 0.951 6 N CB 2.187 40.648 38.487 -0.042 0.000 1.101 6 N HN 0.378 nan 8.380 nan 0.000 0.488 7 V N 4.494 124.378 119.914 -0.051 0.000 2.347 7 V HA 0.432 4.556 4.120 0.007 0.000 0.280 7 V C 0.351 176.422 176.094 -0.038 0.000 1.021 7 V CA -0.546 61.746 62.300 -0.012 0.000 0.847 7 V CB 0.661 32.461 31.823 -0.039 0.000 0.990 7 V HN 0.470 nan 8.190 nan 0.000 0.444 8 I N 5.162 125.754 120.570 0.036 0.000 2.389 8 I HA 0.470 4.644 4.170 0.007 0.000 0.288 8 I C -0.368 175.829 176.117 0.135 0.000 0.999 8 I CA -0.424 60.916 61.300 0.068 0.000 1.129 8 I CB 1.686 39.759 38.000 0.123 0.000 1.288 8 I HN 0.485 nan 8.210 nan 0.000 0.444 9 N N 4.205 123.001 118.700 0.161 0.000 2.399 9 N HA 0.478 5.223 4.740 0.007 0.000 0.295 9 N C 0.089 175.689 175.510 0.149 0.000 1.048 9 N CA -0.218 52.935 53.050 0.171 0.000 0.886 9 N CB 2.412 41.032 38.487 0.222 0.000 1.185 9 N HN 0.762 nan 8.380 nan 0.000 0.487 10 G N 1.306 110.167 108.800 0.101 0.000 2.509 10 G HA2 0.372 4.336 3.960 0.007 0.000 0.269 10 G HA3 0.372 4.336 3.960 0.007 0.000 0.269 10 G C -2.542 172.390 174.900 0.052 0.000 1.416 10 G CA -1.041 44.101 45.100 0.069 0.000 1.052 10 G HN 0.289 nan 8.290 nan 0.000 0.542 11 P HA 0.053 nan 4.420 nan 0.000 0.265 11 P C 0.002 177.326 177.300 0.039 0.000 1.187 11 P CA 0.374 63.491 63.100 0.029 0.000 0.766 11 P CB 0.390 32.108 31.700 0.029 0.000 0.820 12 N N 0.109 118.826 118.700 0.028 0.000 2.955 12 N HA -0.189 4.555 4.740 0.007 0.000 0.230 12 N C 0.713 176.248 175.510 0.041 0.000 0.891 12 N CA 1.004 54.075 53.050 0.035 0.000 1.002 12 N CB -1.791 36.727 38.487 0.052 0.000 1.063 12 N HN 0.357 nan 8.380 nan 0.000 0.601 13 L N 0.365 121.614 121.223 0.043 0.000 2.492 13 L HA 0.112 4.456 4.340 0.007 0.000 0.223 13 L C 2.299 179.195 176.870 0.044 0.000 1.132 13 L CA 1.093 55.980 54.840 0.079 0.000 0.850 13 L CB -0.145 41.989 42.059 0.124 0.000 0.966 13 L HN 0.312 nan 8.230 nan 0.000 0.454 14 G N -0.517 108.235 108.800 -0.079 0.000 2.598 14 G HA2 -0.133 3.832 3.960 0.007 0.000 0.215 14 G HA3 -0.133 3.832 3.960 0.007 0.000 0.215 14 G C 1.449 176.338 174.900 -0.018 0.000 1.131 14 G CA -0.072 44.934 45.100 -0.156 0.000 0.785 14 G HN 0.170 nan 8.290 nan 0.000 0.539 15 R N -0.038 120.472 120.500 0.017 0.000 2.356 15 R HA 0.245 4.589 4.340 0.007 0.000 0.234 15 R C 0.310 176.641 176.300 0.051 0.000 0.929 15 R CA -0.376 55.743 56.100 0.032 0.000 1.084 15 R CB -0.350 29.967 30.300 0.029 0.000 1.105 15 R HN 0.308 nan 8.270 nan 0.000 0.515 16 L N 0.360 121.629 121.223 0.076 0.000 2.499 16 L HA 0.003 4.347 4.340 0.007 0.000 0.273 16 L C 1.454 178.358 176.870 0.058 0.000 1.195 16 L CA 1.063 55.950 54.840 0.079 0.000 0.882 16 L CB 0.527 42.648 42.059 0.103 0.000 1.133 16 L HN 0.483 nan 8.230 nan 0.000 0.483 17 G N 2.694 111.522 108.800 0.047 0.000 2.981 17 G HA2 -0.199 3.765 3.960 0.007 0.000 0.199 17 G HA3 -0.199 3.765 3.960 0.007 0.000 0.199 17 G C 0.143 175.061 174.900 0.030 0.000 1.586 17 G CA -0.256 44.865 45.100 0.035 0.000 1.162 17 G HN 0.624 nan 8.290 nan 0.000 0.538 18 R N 1.599 122.117 120.500 0.030 0.000 2.441 18 R HA 0.708 5.052 4.340 0.007 0.000 0.300 18 R C 0.441 176.758 176.300 0.028 0.000 1.284 18 R CA 0.996 57.111 56.100 0.026 0.000 1.069 18 R CB 0.096 30.410 30.300 0.023 0.000 1.087 18 R HN 1.597 nan 8.270 nan 0.000 0.519 19 R N -0.195 120.321 120.500 0.026 0.000 4.811 19 R HA 0.358 4.702 4.340 0.007 0.000 0.237 19 R C 0.009 176.324 176.300 0.026 0.000 0.883 19 R CA 0.937 57.053 56.100 0.027 0.000 0.604 19 R CB -1.764 nan 30.300 nan 0.000 2.066 19 R HN 1.453 nan 8.270 nan 0.000 0.366 26 G N -0.070 108.744 108.800 0.024 0.000 4.222 26 G HA2 0.487 4.452 3.960 0.007 0.000 0.301 26 G HA3 0.487 4.452 3.960 0.007 0.000 0.301 26 G C -0.077 174.835 174.900 0.019 0.000 1.171 26 G CA 0.248 45.360 45.100 0.021 0.000 0.937 26 G HN 0.648 nan 8.290 nan 0.000 0.557 27 T N 1.041 115.607 114.554 0.021 0.000 2.823 27 T HA 0.532 4.886 4.350 0.007 0.000 0.279 27 T C 0.602 175.312 174.700 0.016 0.000 0.998 27 T CA -0.388 61.719 62.100 0.012 0.000 0.994 27 T CB 1.816 70.686 68.868 0.004 0.000 0.960 27 T HN 0.296 nan 8.240 nan 0.000 0.448 28 T N -0.482 114.079 114.554 0.012 0.000 2.816 28 T HA 0.203 4.557 4.350 0.007 0.000 0.282 28 T C 1.185 175.900 174.700 0.025 0.000 0.993 28 T CA -0.576 61.543 62.100 0.032 0.000 0.994 28 T CB 0.735 69.622 68.868 0.031 0.000 1.025 28 T HN 0.675 nan 8.240 nan 0.000 0.529 29 H N 0.425 119.479 119.070 -0.027 0.000 2.423 29 H HA -0.082 4.475 4.556 0.003 0.000 0.297 29 H C 1.267 176.559 175.328 -0.061 0.000 1.075 29 H CA 1.877 57.895 56.048 -0.050 0.000 1.342 29 H CB -0.009 29.731 29.762 -0.037 0.000 1.395 29 H HN 0.687 nan 8.280 nan 0.000 0.530 30 D N 0.722 121.157 120.400 0.058 0.000 2.097 30 D HA -0.142 4.502 4.640 0.007 0.000 0.195 30 D C 1.988 178.252 176.300 -0.060 0.000 0.989 30 D CA 1.053 55.057 54.000 0.008 0.000 0.827 30 D CB -0.134 40.680 40.800 0.023 0.000 0.966 30 D HN 0.572 nan 8.370 nan 0.000 0.456 31 E N 0.194 120.361 120.200 -0.056 0.000 2.150 31 E HA -0.133 4.221 4.350 0.007 0.000 0.193 31 E C 2.071 178.603 176.600 -0.113 0.000 0.985 31 E CA 0.157 56.518 56.400 -0.065 0.000 0.814 31 E CB -0.012 29.665 29.700 -0.039 0.000 0.752 31 E HN 0.080 nan 8.360 nan 0.000 0.466 32 L N 0.425 121.539 121.223 -0.182 0.000 2.056 32 L HA -0.139 4.205 4.340 0.007 0.000 0.207 32 L C 2.109 178.791 176.870 -0.314 0.000 1.078 32 L CA 1.301 55.974 54.840 -0.278 0.000 0.749 32 L CB -0.233 41.573 42.059 -0.421 0.000 0.901 32 L HN -0.047 nan 8.230 nan 0.000 0.433 33 V N 0.168 119.887 119.914 -0.325 0.000 2.343 33 V HA -0.306 3.819 4.120 0.007 0.000 0.247 33 V C 2.801 178.806 176.094 -0.148 0.000 1.051 33 V CA 1.685 63.840 62.300 -0.241 0.000 1.036 33 V CB -1.345 30.377 31.823 -0.168 0.000 0.654 33 V HN 0.618 nan 8.190 nan 0.000 0.451 34 A N -0.579 122.172 122.820 -0.115 0.000 1.930 34 A HA -0.144 4.180 4.320 0.007 0.000 0.217 34 A C 2.413 179.954 177.584 -0.072 0.000 1.175 34 A CA 1.950 53.942 52.037 -0.076 0.000 0.627 34 A CB -0.607 18.359 19.000 -0.056 0.000 0.815 34 A HN 0.372 nan 8.150 nan 0.000 0.443 35 L N -0.420 120.752 121.223 -0.085 0.000 2.056 35 L HA -0.098 4.246 4.340 0.007 0.000 0.207 35 L C 2.563 179.396 176.870 -0.062 0.000 1.078 35 L CA 1.766 56.567 54.840 -0.065 0.000 0.749 35 L CB -1.378 40.643 42.059 -0.064 0.000 0.901 35 L HN 0.634 nan 8.230 nan 0.000 0.433 36 I N -1.078 119.434 120.570 -0.097 0.000 2.202 36 I HA -0.237 3.937 4.170 0.007 0.000 0.242 36 I C 2.631 178.714 176.117 -0.057 0.000 1.091 36 I CA 1.474 62.726 61.300 -0.080 0.000 1.368 36 I CB -0.386 37.532 38.000 -0.136 0.000 1.058 36 I HN 0.356 nan 8.210 nan 0.000 0.410 37 E N 0.162 120.321 120.200 -0.067 0.000 2.077 37 E HA -0.233 4.121 4.350 0.007 0.000 0.193 37 E C 2.446 179.025 176.600 -0.035 0.000 0.989 37 E CA 1.086 57.456 56.400 -0.051 0.000 0.800 37 E CB -0.105 29.562 29.700 -0.055 0.000 0.746 37 E HN 0.167 nan 8.360 nan 0.000 0.452 38 R N 0.777 121.257 120.500 -0.033 0.000 2.096 38 R HA -0.147 4.197 4.340 0.007 0.000 0.235 38 R C 2.053 178.343 176.300 -0.015 0.000 1.127 38 R CA 1.855 57.941 56.100 -0.023 0.000 0.968 38 R CB -0.422 29.865 30.300 -0.022 0.000 0.861 38 R HN 0.237 nan 8.270 nan 0.000 0.440 39 E N -0.348 119.843 120.200 -0.014 0.000 2.112 39 E HA 0.137 4.492 4.350 0.007 0.000 0.190 39 E C 1.916 178.515 176.600 -0.001 0.000 0.979 39 E CA 1.297 57.695 56.400 -0.003 0.000 0.814 39 E CB -0.357 29.346 29.700 0.005 0.000 0.762 39 E HN 0.501 nan 8.360 nan 0.000 0.460 40 A N 0.804 123.620 122.820 -0.007 0.000 1.873 40 A HA -0.016 4.308 4.320 0.007 0.000 0.215 40 A C 2.426 180.006 177.584 -0.007 0.000 1.186 40 A CA 1.825 53.859 52.037 -0.005 0.000 0.616 40 A CB -0.995 17.998 19.000 -0.013 0.000 0.823 40 A HN 0.366 nan 8.150 nan 0.000 0.442 41 A N -0.426 122.388 122.820 -0.011 0.000 1.902 41 A HA -0.194 4.130 4.320 0.007 0.000 0.217 41 A C 2.009 179.589 177.584 -0.008 0.000 1.181 41 A CA 1.821 53.852 52.037 -0.011 0.000 0.623 41 A CB -0.561 18.431 19.000 -0.013 0.000 0.818 41 A HN 0.662 nan 8.150 nan 0.000 0.443 42 E N -0.337 119.859 120.200 -0.006 0.000 2.110 42 E HA -0.143 4.211 4.350 0.007 0.000 0.193 42 E C 1.613 178.212 176.600 -0.003 0.000 0.988 42 E CA 1.027 57.425 56.400 -0.004 0.000 0.804 42 E CB -0.157 29.542 29.700 -0.002 0.000 0.745 42 E HN 0.640 nan 8.360 nan 0.000 0.458 43 L N -0.770 120.453 121.223 -0.001 0.000 2.554 43 L HA 0.150 4.494 4.340 0.007 0.000 0.226 43 L C 1.212 178.079 176.870 -0.004 0.000 1.137 43 L CA 0.414 55.254 54.840 0.000 0.000 0.863 43 L CB 0.285 42.348 42.059 0.007 0.000 0.985 43 L HN 0.365 nan 8.230 nan 0.000 0.451 44 G N 0.658 109.455 108.800 -0.005 0.000 2.171 44 G HA2 -0.233 3.731 3.960 0.007 0.000 0.238 44 G HA3 -0.233 3.731 3.960 0.007 0.000 0.238 44 G C -0.260 174.636 174.900 -0.007 0.000 1.039 44 G CA -0.100 44.996 45.100 -0.007 0.000 0.759 44 G HN 0.212 nan 8.290 nan 0.000 0.501 45 L N -1.207 120.013 121.223 -0.005 0.000 2.283 45 L HA 0.786 5.130 4.340 0.007 0.000 0.259 45 L C -0.003 176.862 176.870 -0.009 0.000 1.027 45 L CA -1.338 53.499 54.840 -0.004 0.000 0.828 45 L CB 1.963 44.023 42.059 0.002 0.000 1.380 45 L HN -0.084 nan 8.230 nan 0.000 0.425 46 K N 1.385 121.778 120.400 -0.011 0.000 2.323 46 K HA 0.736 5.060 4.320 0.007 0.000 0.259 46 K C -1.367 175.218 176.600 -0.024 0.000 0.947 46 K CA -0.400 55.876 56.287 -0.018 0.000 0.819 46 K CB 1.960 34.449 32.500 -0.019 0.000 1.109 46 K HN 0.683 nan 8.250 nan 0.000 0.429 47 A N 3.673 126.472 122.820 -0.034 0.000 2.287 47 A HA 0.508 4.832 4.320 0.007 0.000 0.317 47 A C -0.767 176.775 177.584 -0.070 0.000 1.220 47 A CA -0.672 51.337 52.037 -0.046 0.000 0.835 47 A CB 0.918 19.891 19.000 -0.046 0.000 1.180 47 A HN 0.341 nan 8.150 nan 0.000 0.500 48 V N 4.196 124.058 119.914 -0.087 0.000 2.294 48 V HA 0.271 4.395 4.120 0.007 0.000 0.272 48 V C -0.226 175.766 176.094 -0.169 0.000 1.027 48 V CA -0.411 61.812 62.300 -0.128 0.000 0.823 48 V CB 0.972 32.710 31.823 -0.142 0.000 1.030 48 V HN 0.601 nan 8.190 nan 0.000 0.457 49 V N 6.407 126.222 119.914 -0.164 0.000 2.350 49 V HA 0.563 4.687 4.120 0.007 0.000 0.276 49 V C 0.209 176.194 176.094 -0.182 0.000 1.028 49 V CA -0.543 61.656 62.300 -0.169 0.000 0.860 49 V CB 1.062 32.780 31.823 -0.175 0.000 0.990 49 V HN 0.811 nan 8.190 nan 0.000 0.453 50 R N 3.230 123.572 120.500 -0.265 0.000 2.673 50 R HA 0.581 4.925 4.340 0.007 0.000 0.281 50 R C -1.154 175.061 176.300 -0.142 0.000 0.991 50 R CA -0.742 55.121 56.100 -0.395 0.000 0.896 50 R CB 2.495 32.073 30.300 -1.203 0.000 1.201 50 R HN 0.620 nan 8.270 nan 0.000 0.457 51 Q N 1.692 121.513 119.800 0.035 0.000 2.356 51 Q HA 0.497 4.841 4.340 0.007 0.000 0.270 51 Q C -1.637 174.520 176.000 0.262 0.000 1.058 51 Q CA -0.238 55.627 55.803 0.102 0.000 0.802 51 Q CB 2.510 31.048 28.738 -0.333 0.000 1.303 51 Q HN 0.604 nan 8.270 nan 0.000 0.444 52 S N 2.424 118.270 115.700 0.243 0.000 2.536 52 S HA 0.352 4.827 4.470 0.007 0.000 0.271 52 S C -0.627 173.981 174.600 0.014 0.000 1.134 52 S CA -0.478 57.775 58.200 0.088 0.000 0.897 52 S CB 1.092 64.240 63.200 -0.086 0.000 1.094 52 S HN 0.582 nan 8.310 nan 0.000 0.473 53 D N 1.635 122.024 120.400 -0.018 0.000 2.347 53 D HA 0.110 4.754 4.640 0.007 0.000 0.213 53 D C 0.534 176.807 176.300 -0.044 0.000 0.985 53 D CA 0.573 54.560 54.000 -0.021 0.000 0.879 53 D CB 0.298 41.087 40.800 -0.017 0.000 0.919 53 D HN 0.354 nan 8.370 nan 0.000 0.526 54 S N 0.564 116.214 115.700 -0.082 0.000 2.465 54 S HA 0.041 4.515 4.470 0.007 0.000 0.279 54 S C 1.147 175.667 174.600 -0.134 0.000 1.201 54 S CA -0.530 57.604 58.200 -0.110 0.000 1.053 54 S CB 1.492 64.606 63.200 -0.143 0.000 0.953 54 S HN 0.064 nan 8.310 nan 0.000 0.488 55 E N 4.341 124.482 120.200 -0.098 0.000 2.077 55 E HA -0.138 4.216 4.350 0.007 0.000 0.193 55 E C 1.972 178.490 176.600 -0.137 0.000 0.989 55 E CA 1.219 57.561 56.400 -0.096 0.000 0.800 55 E CB -0.259 29.402 29.700 -0.064 0.000 0.746 55 E HN 0.879 nan 8.360 nan 0.000 0.452 56 A N 0.709 123.446 122.820 -0.138 0.000 1.972 56 A HA -0.245 4.079 4.320 0.007 0.000 0.219 56 A C 2.068 179.504 177.584 -0.247 0.000 1.169 56 A CA 1.754 53.702 52.037 -0.149 0.000 0.635 56 A CB -0.489 18.444 19.000 -0.111 0.000 0.810 56 A HN 0.278 nan 8.150 nan 0.000 0.446 57 Q N -0.070 119.518 119.800 -0.354 0.000 2.123 57 Q HA 0.026 4.370 4.340 0.007 0.000 0.199 57 Q C 1.794 177.293 176.000 -0.835 0.000 0.966 57 Q CA 1.378 56.782 55.803 -0.665 0.000 0.845 57 Q CB -0.456 27.823 28.738 -0.764 0.000 0.907 57 Q HN 0.661 nan 8.270 nan 0.000 0.439 58 L N -0.385 120.563 121.223 -0.459 0.000 2.093 58 L HA -0.140 4.204 4.340 0.007 0.000 0.208 58 L C 2.241 179.015 176.870 -0.161 0.000 1.085 58 L CA 0.848 55.584 54.840 -0.173 0.000 0.755 58 L CB -0.525 41.505 42.059 -0.048 0.000 0.904 58 L HN 0.238 nan 8.230 nan 0.000 0.435 59 L N -0.253 120.819 121.223 -0.251 0.000 2.083 59 L HA -0.229 4.115 4.340 0.007 0.000 0.209 59 L C 2.265 178.746 176.870 -0.649 0.000 1.083 59 L CA 1.298 55.896 54.840 -0.403 0.000 0.752 59 L CB -0.530 41.360 42.059 -0.282 0.000 0.899 59 L HN 0.267 nan 8.230 nan 0.000 0.433 60 D N -0.726 119.468 120.400 -0.343 0.000 2.117 60 D HA -0.210 4.435 4.640 0.007 0.000 0.198 60 D C 2.000 178.305 176.300 0.009 0.000 0.982 60 D CA 1.119 55.041 54.000 -0.131 0.000 0.828 60 D CB -0.016 40.693 40.800 -0.151 0.000 0.967 60 D HN 0.187 nan 8.370 nan 0.000 0.464 61 W N 0.540 121.794 121.300 -0.078 0.000 2.374 61 W HA 0.026 4.687 4.660 0.003 0.000 0.288 61 W C 2.224 178.713 176.519 -0.051 0.000 1.218 61 W CA 0.268 57.587 57.345 -0.044 0.000 1.245 61 W CB -0.901 28.538 29.460 -0.036 0.000 1.126 61 W HN 0.134 nan 8.180 nan 0.000 0.545 62 I N -1.224 119.401 120.570 0.093 0.000 2.500 62 I HA -0.247 3.927 4.170 0.007 0.000 0.252 62 I C 2.162 178.310 176.117 0.053 0.000 1.142 62 I CA 1.156 62.470 61.300 0.025 0.000 1.451 62 I CB -0.549 37.421 38.000 -0.049 0.000 1.093 62 I HN -0.021 nan 8.210 nan 0.000 0.430 63 H N 0.197 119.313 119.070 0.077 0.000 2.353 63 H HA -0.177 4.382 4.556 0.005 0.000 0.300 63 H C 2.229 177.594 175.328 0.062 0.000 1.090 63 H CA 1.212 57.292 56.048 0.054 0.000 1.327 63 H CB 0.016 29.799 29.762 0.035 0.000 1.383 63 H HN 0.377 nan 8.280 nan 0.000 0.508 64 Q N 0.287 120.210 119.800 0.205 0.000 2.119 64 Q HA -0.089 4.255 4.340 0.007 0.000 0.201 64 Q C 2.658 178.722 176.000 0.107 0.000 0.972 64 Q CA 0.919 56.810 55.803 0.145 0.000 0.847 64 Q CB -0.014 28.818 28.738 0.157 0.000 0.903 64 Q HN 0.477 nan 8.270 nan 0.000 0.433 65 A N 1.084 123.967 122.820 0.104 0.000 1.933 65 A HA -0.121 4.203 4.320 0.007 0.000 0.218 65 A C 2.258 179.883 177.584 0.069 0.000 1.175 65 A CA 1.579 53.660 52.037 0.073 0.000 0.628 65 A CB -0.651 18.388 19.000 0.066 0.000 0.814 65 A HN 0.394 nan 8.150 nan 0.000 0.444 66 A N -0.142 122.730 122.820 0.086 0.000 1.929 66 A HA -0.118 4.206 4.320 0.007 0.000 0.216 66 A C 1.751 179.373 177.584 0.063 0.000 1.176 66 A CA 1.664 53.747 52.037 0.076 0.000 0.628 66 A CB -0.433 18.625 19.000 0.097 0.000 0.816 66 A HN 0.442 nan 8.150 nan 0.000 0.444 67 D N 0.172 120.613 120.400 0.068 0.000 2.144 67 D HA -0.009 4.635 4.640 0.007 0.000 0.200 67 D C 1.938 178.264 176.300 0.042 0.000 0.978 67 D CA 1.470 55.501 54.000 0.051 0.000 0.833 67 D CB -0.257 40.576 40.800 0.054 0.000 0.961 67 D HN 0.429 nan 8.370 nan 0.000 0.470 68 A N 0.183 123.030 122.820 0.045 0.000 2.251 68 A HA 0.441 4.766 4.320 0.007 0.000 0.209 68 A C 1.325 178.928 177.584 0.031 0.000 1.187 68 A CA 0.954 53.011 52.037 0.035 0.000 0.823 68 A CB -0.122 18.898 19.000 0.033 0.000 0.846 68 A HN 0.197 nan 8.150 nan 0.000 0.486 69 A N -0.255 122.586 122.820 0.036 0.000 2.822 69 A HA -0.195 4.130 4.320 0.007 0.000 0.287 69 A C -0.014 177.590 177.584 0.033 0.000 1.479 69 A CA 1.312 53.370 52.037 0.034 0.000 0.779 69 A CB -2.288 16.729 19.000 0.029 0.000 1.022 69 A HN 0.679 nan 8.150 nan 0.000 0.532 70 E N -0.132 120.088 120.200 0.034 0.000 2.242 70 E HA 0.513 4.867 4.350 0.007 0.000 0.275 70 E C -2.479 174.143 176.600 0.036 0.000 1.002 70 E CA -2.274 54.144 56.400 0.030 0.000 0.841 70 E CB 0.812 30.526 29.700 0.022 0.000 1.109 70 E HN 0.343 nan 8.360 nan 0.000 0.394 71 P HA 0.036 nan 4.420 nan 0.000 0.272 71 P C -1.049 176.276 177.300 0.041 0.000 1.223 71 P CA -0.174 62.956 63.100 0.049 0.000 0.784 71 P CB 0.585 32.321 31.700 0.061 0.000 0.923 72 V N 3.712 123.653 119.914 0.044 0.000 2.525 72 V HA 0.346 4.470 4.120 0.007 0.000 0.299 72 V C 0.043 176.160 176.094 0.038 0.000 1.034 72 V CA -0.419 61.903 62.300 0.038 0.000 0.863 72 V CB 1.515 33.361 31.823 0.038 0.000 0.999 72 V HN 0.372 nan 8.190 nan 0.000 0.423 73 I N 5.987 126.585 120.570 0.047 0.000 2.304 73 I HA 0.422 4.596 4.170 0.007 0.000 0.291 73 I C -0.663 175.492 176.117 0.065 0.000 1.018 73 I CA -0.406 60.926 61.300 0.053 0.000 1.260 73 I CB 1.358 39.418 38.000 0.101 0.000 1.390 73 I HN 0.393 nan 8.210 nan 0.000 0.475 74 L N 7.756 128.991 121.223 0.019 0.000 2.356 74 L HA 0.525 4.869 4.340 0.007 0.000 0.277 74 L C -0.765 176.076 176.870 -0.049 0.000 0.996 74 L CA -0.145 54.705 54.840 0.017 0.000 0.822 74 L CB 1.447 43.509 42.059 0.005 0.000 1.256 74 L HN 0.444 nan 8.230 nan 0.000 0.413 75 N N 3.758 122.457 118.700 -0.002 0.000 2.706 75 N HA 0.435 5.179 4.740 0.007 0.000 0.240 75 N C 0.274 175.750 175.510 -0.057 0.000 1.039 75 N CA 0.227 53.218 53.050 -0.099 0.000 0.888 75 N CB 1.709 40.206 38.487 0.016 0.000 1.128 75 N HN 0.763 nan 8.380 nan 0.000 0.512 76 A N 2.052 124.802 122.820 -0.115 0.000 2.235 76 A HA 0.390 4.714 4.320 0.007 0.000 0.208 76 A C 1.391 178.957 177.584 -0.029 0.000 1.172 76 A CA 0.774 52.781 52.037 -0.050 0.000 0.786 76 A CB -0.827 18.138 19.000 -0.057 0.000 0.804 76 A HN 0.905 nan 8.150 nan 0.000 0.479 77 G N -0.870 107.904 108.800 -0.043 0.000 2.550 77 G HA2 -0.172 3.792 3.960 0.007 0.000 0.277 77 G HA3 -0.172 3.792 3.960 0.007 0.000 0.277 77 G C 1.310 176.256 174.900 0.077 0.000 1.190 77 G CA 0.306 45.428 45.100 0.038 0.000 0.971 77 G HN 1.276 nan 8.290 nan 0.000 0.559 78 G N -0.233 108.648 108.800 0.136 0.000 2.471 78 G HA2 0.153 4.117 3.960 0.007 0.000 0.219 78 G HA3 0.153 4.117 3.960 0.007 0.000 0.219 78 G C 1.835 176.832 174.900 0.161 0.000 1.125 78 G CA 1.237 46.478 45.100 0.235 0.000 0.775 78 G HN 0.740 nan 8.290 nan 0.000 0.548 79 L N 0.832 122.091 121.223 0.060 0.000 2.362 79 L HA -0.056 4.288 4.340 0.007 0.000 0.219 79 L C 2.934 179.803 176.870 -0.003 0.000 1.134 79 L CA 0.972 55.834 54.840 0.037 0.000 0.807 79 L CB -0.686 41.381 42.059 0.014 0.000 0.927 79 L HN 0.159 nan 8.230 nan 0.000 0.447 80 T N -1.546 112.922 114.554 -0.142 0.000 2.737 80 T HA -0.201 4.153 4.350 0.007 0.000 0.269 80 T C 1.542 176.135 174.700 -0.177 0.000 1.040 80 T CA 1.387 63.336 62.100 -0.252 0.000 1.142 80 T CB -0.279 68.317 68.868 -0.453 0.000 0.861 80 T HN 0.473 nan 8.240 nan 0.000 0.456 81 H N 0.077 119.281 119.070 0.222 0.000 2.592 81 H HA 0.226 4.787 4.556 0.008 0.000 0.265 81 H C 2.280 177.855 175.328 0.410 0.000 0.955 81 H CA 1.425 57.630 56.048 0.261 0.000 1.175 81 H CB 0.105 30.020 29.762 0.255 0.000 1.433 81 H HN 0.560 nan 8.280 nan 0.000 0.537 82 T N -3.029 111.775 114.554 0.417 0.000 2.964 82 T HA 0.097 4.451 4.350 0.007 0.000 0.250 82 T C 0.990 175.759 174.700 0.115 0.000 0.982 82 T CA -0.193 62.092 62.100 0.308 0.000 0.959 82 T CB 0.169 69.142 68.868 0.176 0.000 1.141 82 T HN 0.037 nan 8.240 nan 0.000 0.494 83 S N 1.242 116.971 115.700 0.048 0.000 2.423 83 S HA 0.484 4.958 4.470 0.007 0.000 0.317 83 S C 1.058 175.496 174.600 -0.269 0.000 1.065 83 S CA -0.653 57.486 58.200 -0.101 0.000 1.111 83 S CB 0.771 63.948 63.200 -0.039 0.000 0.968 83 S HN 0.213 nan 8.310 nan 0.000 0.474 84 V N 5.656 125.324 119.914 -0.411 0.000 2.453 84 V HA -0.059 4.065 4.120 0.007 0.000 0.247 84 V C 2.688 178.680 176.094 -0.170 0.000 1.048 84 V CA 1.975 64.034 62.300 -0.403 0.000 1.049 84 V CB -1.115 30.479 31.823 -0.381 0.000 0.672 84 V HN 0.916 nan 8.190 nan 0.000 0.457 85 A N -0.002 122.746 122.820 -0.120 0.000 1.908 85 A HA -0.219 4.105 4.320 0.007 0.000 0.218 85 A C 2.160 179.719 177.584 -0.042 0.000 1.181 85 A CA 2.092 54.094 52.037 -0.059 0.000 0.627 85 A CB -0.557 18.416 19.000 -0.046 0.000 0.818 85 A HN 0.440 nan 8.150 nan 0.000 0.445 86 L N -0.184 121.007 121.223 -0.054 0.000 2.093 86 L HA -0.086 4.258 4.340 0.007 0.000 0.208 86 L C 2.485 179.344 176.870 -0.018 0.000 1.085 86 L CA 2.181 56.998 54.840 -0.039 0.000 0.755 86 L CB -0.559 41.480 42.059 -0.033 0.000 0.904 86 L HN 0.504 nan 8.230 nan 0.000 0.435 87 R N -0.656 119.834 120.500 -0.018 0.000 2.081 87 R HA -0.167 4.177 4.340 0.007 0.000 0.235 87 R C 1.757 178.067 176.300 0.016 0.000 1.131 87 R CA 1.823 57.931 56.100 0.013 0.000 0.960 87 R CB -0.347 29.972 30.300 0.031 0.000 0.856 87 R HN 0.363 nan 8.270 nan 0.000 0.436 88 D N 0.434 120.836 120.400 0.004 0.000 2.144 88 D HA -0.113 4.531 4.640 0.007 0.000 0.199 88 D C 1.721 178.050 176.300 0.048 0.000 0.984 88 D CA 1.474 55.487 54.000 0.022 0.000 0.834 88 D CB -0.181 40.626 40.800 0.013 0.000 0.955 88 D HN 0.406 nan 8.370 nan 0.000 0.465 89 A N 0.251 123.101 122.820 0.050 0.000 1.873 89 A HA -0.162 4.163 4.320 0.007 0.000 0.215 89 A C 2.473 180.092 177.584 0.058 0.000 1.186 89 A CA 1.159 53.242 52.037 0.077 0.000 0.616 89 A CB -0.864 18.123 19.000 -0.021 0.000 0.823 89 A HN 0.349 nan 8.150 nan 0.000 0.442 90 C N -0.722 118.597 119.300 0.030 0.000 2.432 90 C HA 0.137 4.601 4.460 0.007 0.000 0.282 90 C C 3.146 178.160 174.990 0.040 0.000 1.388 90 C CA 0.441 59.478 59.018 0.032 0.000 1.777 90 C CB -1.391 26.362 27.740 0.022 0.000 1.882 90 C HN 0.683 nan 8.230 nan 0.000 0.520 91 A N 0.436 123.281 122.820 0.042 0.000 2.067 91 A HA -0.161 4.163 4.320 0.007 0.000 0.219 91 A C 2.064 179.675 177.584 0.044 0.000 1.158 91 A CA 1.242 53.304 52.037 0.041 0.000 0.661 91 A CB -0.442 18.581 19.000 0.039 0.000 0.801 91 A HN 0.706 nan 8.150 nan 0.000 0.452 92 E N -0.342 119.892 120.200 0.056 0.000 2.208 92 E HA -0.009 4.345 4.350 0.007 0.000 0.193 92 E C -0.180 176.453 176.600 0.054 0.000 0.988 92 E CA -0.053 56.383 56.400 0.059 0.000 0.828 92 E CB -0.190 29.562 29.700 0.086 0.000 0.763 92 E HN 0.586 nan 8.360 nan 0.000 0.478 93 L N 1.934 123.189 121.223 0.054 0.000 2.534 93 L HA -0.040 4.304 4.340 0.007 0.000 0.271 93 L C 1.586 178.482 176.870 0.043 0.000 1.178 93 L CA -0.209 54.661 54.840 0.050 0.000 0.907 93 L CB 0.678 42.765 42.059 0.047 0.000 1.164 93 L HN 0.079 nan 8.230 nan 0.000 0.482 94 S N 1.529 117.254 115.700 0.042 0.000 2.470 94 S HA 0.178 4.652 4.470 0.007 0.000 0.222 94 S C 0.842 175.467 174.600 0.042 0.000 1.024 94 S CA 0.061 58.284 58.200 0.039 0.000 0.931 94 S CB 0.278 63.499 63.200 0.034 0.000 0.791 94 S HN 0.629 nan 8.310 nan 0.000 0.513 95 A N 2.807 125.654 122.820 0.045 0.000 2.322 95 A HA 0.684 5.009 4.320 0.007 0.000 0.269 95 A C -2.595 175.023 177.584 0.058 0.000 1.094 95 A CA -1.774 50.293 52.037 0.050 0.000 0.807 95 A CB -0.424 18.604 19.000 0.047 0.000 1.047 95 A HN 0.267 nan 8.150 nan 0.000 0.487 96 P HA 0.233 nan 4.420 nan 0.000 0.266 96 P C -0.889 176.450 177.300 0.064 0.000 1.193 96 P CA 0.149 63.302 63.100 0.088 0.000 0.770 96 P CB 0.312 32.110 31.700 0.163 0.000 0.836 97 L N 4.136 125.381 121.223 0.036 0.000 2.349 97 L HA 0.559 4.903 4.340 0.007 0.000 0.278 97 L C -1.305 175.552 176.870 -0.022 0.000 0.996 97 L CA -0.334 54.515 54.840 0.015 0.000 0.825 97 L CB 1.122 43.189 42.059 0.013 0.000 1.243 97 L HN 0.129 nan 8.230 nan 0.000 0.412 98 I N 4.290 124.842 120.570 -0.031 0.000 2.382 98 I HA 0.377 4.551 4.170 0.007 0.000 0.286 98 I C 0.030 176.102 176.117 -0.075 0.000 1.002 98 I CA -0.232 61.020 61.300 -0.080 0.000 1.135 98 I CB 1.657 39.594 38.000 -0.105 0.000 1.288 98 I HN 0.623 nan 8.210 nan 0.000 0.448 99 E N 5.406 125.558 120.200 -0.080 0.000 2.338 99 E HA 0.468 4.823 4.350 0.007 0.000 0.272 99 E C -1.337 175.185 176.600 -0.130 0.000 1.029 99 E CA -0.291 56.055 56.400 -0.090 0.000 0.872 99 E CB 1.072 30.751 29.700 -0.035 0.000 1.015 99 E HN 0.384 nan 8.360 nan 0.000 0.417 100 V N 5.368 125.139 119.914 -0.238 0.000 2.638 100 V HA 0.288 4.412 4.120 0.007 0.000 0.306 100 V C -0.785 175.056 176.094 -0.421 0.000 1.052 100 V CA -0.737 61.370 62.300 -0.321 0.000 0.885 100 V CB 1.858 33.333 31.823 -0.579 0.000 0.999 100 V HN 0.704 nan 8.190 nan 0.000 0.424 101 H N 4.473 123.440 119.070 -0.171 0.000 2.538 101 H HA 0.493 5.054 4.556 0.009 0.000 0.353 101 H C 0.551 175.816 175.328 -0.104 0.000 1.109 101 H CA -0.484 55.499 56.048 -0.108 0.000 1.192 101 H CB 2.861 32.577 29.762 -0.076 0.000 1.555 101 H HN 0.493 nan 8.280 nan 0.000 0.518 102 I N 1.148 121.744 120.570 0.044 0.000 2.233 102 I HA -0.163 4.011 4.170 0.007 0.000 0.243 102 I C 1.339 177.483 176.117 0.045 0.000 1.093 102 I CA 0.828 62.152 61.300 0.039 0.000 1.380 102 I CB 0.104 38.154 38.000 0.085 0.000 1.067 102 I HN 0.426 nan 8.210 nan 0.000 0.413 103 S N 0.654 116.388 115.700 0.057 0.000 2.652 103 S HA 0.184 4.658 4.470 0.007 0.000 0.270 103 S C 0.102 174.704 174.600 0.005 0.000 1.243 103 S CA -0.745 57.472 58.200 0.028 0.000 0.999 103 S CB 1.066 64.280 63.200 0.023 0.000 0.973 103 S HN 0.180 nan 8.310 nan 0.000 0.544 104 N N 1.124 119.816 118.700 -0.014 0.000 2.402 104 N HA 0.064 4.808 4.740 0.007 0.000 0.259 104 N C 0.724 176.174 175.510 -0.101 0.000 1.167 104 N CA -0.119 52.911 53.050 -0.033 0.000 0.949 104 N CB 0.469 38.955 38.487 -0.002 0.000 1.212 104 N HN 0.535 nan 8.380 nan 0.000 0.493 105 V N 4.476 124.257 119.914 -0.222 0.000 2.867 105 V HA -0.152 3.973 4.120 0.007 0.000 0.260 105 V C 1.312 177.143 176.094 -0.439 0.000 1.099 105 V CA 1.549 63.619 62.300 -0.383 0.000 1.122 105 V CB -0.658 30.795 31.823 -0.616 0.000 0.708 105 V HN 0.713 nan 8.190 nan 0.000 0.490 106 H N -0.892 118.100 119.070 -0.130 0.000 2.553 106 H HA 0.337 4.897 4.556 0.007 0.000 0.265 106 H C 1.729 176.997 175.328 -0.099 0.000 0.964 106 H CA 0.818 56.797 56.048 -0.115 0.000 1.156 106 H CB 0.268 29.976 29.762 -0.091 0.000 1.411 106 H HN 0.497 nan 8.280 nan 0.000 0.558 107 A N 0.907 123.719 122.820 -0.013 0.000 2.507 107 A HA 0.236 4.560 4.320 0.007 0.000 0.270 107 A C 1.135 178.680 177.584 -0.065 0.000 1.318 107 A CA -0.245 51.775 52.037 -0.027 0.000 0.924 107 A CB 0.146 19.137 19.000 -0.015 0.000 1.061 107 A HN 0.169 nan 8.150 nan 0.000 0.516 108 R N -0.557 119.874 120.500 -0.115 0.000 3.361 108 R HA 0.458 4.802 4.340 0.007 0.000 0.188 108 R C -0.811 175.363 176.300 -0.209 0.000 1.441 108 R CA -0.923 55.084 56.100 -0.155 0.000 0.810 108 R CB 0.069 30.255 30.300 -0.190 0.000 1.658 108 R HN 0.241 nan 8.270 nan 0.000 0.483 109 E N 1.688 121.685 120.200 -0.338 0.000 2.398 109 E HA -0.019 4.335 4.350 0.007 0.000 0.263 109 E C 0.569 176.885 176.600 -0.473 0.000 1.046 109 E CA 0.015 56.161 56.400 -0.424 0.000 0.908 109 E CB 0.545 29.839 29.700 -0.676 0.000 0.963 109 E HN 0.324 nan 8.360 nan 0.000 0.431 110 E N 1.426 121.468 120.200 -0.264 0.000 2.153 110 E HA -0.164 4.190 4.350 0.007 0.000 0.194 110 E C 1.738 178.250 176.600 -0.148 0.000 0.988 110 E CA 0.920 57.232 56.400 -0.148 0.000 0.811 110 E CB -0.203 29.478 29.700 -0.033 0.000 0.746 110 E HN 0.650 nan 8.360 nan 0.000 0.466 111 F N 0.307 120.200 119.950 -0.095 0.000 2.365 111 F HA 0.026 4.556 4.527 0.006 0.000 0.300 111 F C 1.907 177.554 175.800 -0.256 0.000 1.090 111 F CA 0.605 58.535 58.000 -0.116 0.000 1.408 111 F CB -0.508 38.436 39.000 -0.094 0.000 1.060 111 F HN -0.179 nan 8.300 nan 0.000 0.534 112 R N 0.625 120.672 120.500 -0.755 0.000 2.236 112 R HA 0.102 4.446 4.340 0.007 0.000 0.208 112 R C 1.754 177.820 176.300 -0.390 0.000 1.036 112 R CA 0.518 56.117 56.100 -0.835 0.000 1.001 112 R CB -0.273 29.568 30.300 -0.765 0.000 0.896 112 R HN 0.350 nan 8.270 nan 0.000 0.464 113 R N -0.044 120.315 120.500 -0.234 0.000 2.313 113 R HA 0.027 4.371 4.340 0.007 0.000 0.199 113 R C 0.428 176.771 176.300 0.071 0.000 0.958 113 R CA 0.279 56.327 56.100 -0.087 0.000 1.047 113 R CB -0.011 30.325 30.300 0.060 0.000 0.955 113 R HN 0.225 nan 8.270 nan 0.000 0.481 114 H N 0.081 119.149 119.070 -0.004 0.000 2.469 114 H HA 0.297 4.857 4.556 0.007 0.000 0.342 114 H C -1.315 174.064 175.328 0.084 0.000 1.115 114 H CA -0.210 55.844 56.048 0.009 0.000 1.204 114 H CB 1.987 31.718 29.762 -0.053 0.000 1.492 114 H HN -0.115 nan 8.280 nan 0.000 0.499 115 S N 4.234 119.509 115.700 -0.708 0.000 2.561 115 S HA 0.208 4.683 4.470 0.007 0.000 0.303 115 S C -0.193 174.034 174.600 -0.622 0.000 1.110 115 S CA -0.598 57.326 58.200 -0.460 0.000 1.034 115 S CB 0.639 63.730 63.200 -0.182 0.000 1.010 115 S HN 0.592 nan 8.310 nan 0.000 0.482 116 Y N 3.683 123.826 120.300 -0.262 0.000 2.457 116 Y HA 0.191 4.745 4.550 0.007 0.000 0.292 116 Y C 1.666 177.526 175.900 -0.067 0.000 1.125 116 Y CA 0.893 58.935 58.100 -0.097 0.000 1.254 116 Y CB -0.004 38.466 38.460 0.018 0.000 1.012 116 Y HN 0.609 nan 8.280 nan 0.000 0.555 117 L N -2.144 119.113 121.223 0.057 0.000 2.249 117 L HA -0.085 4.259 4.340 0.007 0.000 0.207 117 L C 2.314 179.188 176.870 0.006 0.000 1.090 117 L CA 0.556 55.416 54.840 0.033 0.000 0.802 117 L CB -0.510 41.556 42.059 0.011 0.000 0.947 117 L HN -0.027 nan 8.230 nan 0.000 0.453 118 S N 0.620 116.306 115.700 -0.023 0.000 2.365 118 S HA -0.116 4.359 4.470 0.007 0.000 0.225 118 S C -0.393 174.199 174.600 -0.015 0.000 1.039 118 S CA 1.649 59.834 58.200 -0.025 0.000 1.033 118 S CB -1.119 62.057 63.200 -0.041 0.000 0.887 118 S HN 0.303 nan 8.310 nan 0.000 0.447 119 P HA -0.022 nan 4.420 nan 0.000 0.220 119 P C 1.154 178.464 177.300 0.017 0.000 1.148 119 P CA 0.825 63.932 63.100 0.011 0.000 0.803 119 P CB -0.197 31.522 31.700 0.032 0.000 0.782 120 I N -5.292 115.291 120.570 0.022 0.000 3.968 120 I HA 0.345 4.519 4.170 0.007 0.000 0.328 120 I C 0.932 177.056 176.117 0.012 0.000 1.290 120 I CA -0.660 60.654 61.300 0.023 0.000 1.163 120 I CB -0.943 37.078 38.000 0.035 0.000 1.024 120 I HN -0.265 nan 8.210 nan 0.000 0.413 121 A N 0.923 123.743 122.820 0.000 0.000 2.332 121 A HA 0.470 4.795 4.320 0.007 0.000 0.258 121 A C 1.386 178.954 177.584 -0.027 0.000 1.087 121 A CA 0.301 52.330 52.037 -0.014 0.000 0.802 121 A CB 0.037 19.021 19.000 -0.027 0.000 1.042 121 A HN 0.315 nan 8.150 nan 0.000 0.489 122 T N 0.647 115.177 114.554 -0.040 0.000 2.732 122 T HA 0.266 4.620 4.350 0.007 0.000 0.261 122 T C 0.985 175.611 174.700 -0.123 0.000 1.040 122 T CA 1.574 63.637 62.100 -0.062 0.000 1.145 122 T CB -0.206 68.633 68.868 -0.048 0.000 0.866 122 T HN 1.173 nan 8.240 nan 0.000 0.427 123 G N -0.294 108.405 108.800 -0.168 0.000 2.690 123 G HA2 0.564 4.528 3.960 0.007 0.000 0.291 123 G HA3 0.564 4.528 3.960 0.007 0.000 0.291 123 G C -1.977 172.838 174.900 -0.143 0.000 1.403 123 G CA -0.582 44.401 45.100 -0.194 0.000 0.864 123 G HN 0.159 nan 8.290 nan 0.000 0.480 124 V N 0.590 120.438 119.914 -0.110 0.000 2.638 124 V HA 0.567 4.692 4.120 0.007 0.000 0.306 124 V C -0.511 175.547 176.094 -0.060 0.000 1.052 124 V CA -0.586 61.678 62.300 -0.061 0.000 0.885 124 V CB 1.672 33.490 31.823 -0.008 0.000 0.999 124 V HN 0.653 nan 8.190 nan 0.000 0.424 125 I N 4.281 124.816 120.570 -0.057 0.000 2.389 125 I HA 0.649 4.823 4.170 0.007 0.000 0.288 125 I C -0.917 175.190 176.117 -0.016 0.000 0.999 125 I CA -0.755 60.512 61.300 -0.055 0.000 1.129 125 I CB 2.063 40.006 38.000 -0.095 0.000 1.288 125 I HN 0.298 nan 8.210 nan 0.000 0.444 126 V N 4.573 124.490 119.914 0.005 0.000 2.686 126 V HA 0.620 4.744 4.120 0.007 0.000 0.306 126 V C 0.664 176.766 176.094 0.014 0.000 1.065 126 V CA -0.118 62.199 62.300 0.027 0.000 0.894 126 V CB 1.628 33.459 31.823 0.014 0.000 1.004 126 V HN 1.012 nan 8.190 nan 0.000 0.424 127 G N 3.911 112.719 108.800 0.014 0.000 2.159 127 G HA2 -0.208 3.756 3.960 0.007 0.000 0.256 127 G HA3 -0.208 3.756 3.960 0.007 0.000 0.256 127 G C 0.330 175.234 174.900 0.006 0.000 0.977 127 G CA 0.423 45.529 45.100 0.010 0.000 0.652 127 G HN 0.679 nan 8.290 nan 0.000 0.531 128 L N 0.514 121.736 121.223 -0.002 0.000 2.741 128 L HA 0.454 4.798 4.340 0.007 0.000 0.237 128 L C 1.871 178.746 176.870 0.007 0.000 1.178 128 L CA 0.208 55.047 54.840 -0.001 0.000 0.973 128 L CB -0.465 41.588 42.059 -0.010 0.000 1.255 128 L HN 0.882 nan 8.230 nan 0.000 0.498 129 G N 0.997 109.805 108.800 0.014 0.000 2.575 129 G HA2 -0.365 3.599 3.960 0.007 0.000 0.267 129 G HA3 -0.365 3.599 3.960 0.007 0.000 0.267 129 G C 0.515 175.453 174.900 0.062 0.000 1.264 129 G CA 0.214 45.337 45.100 0.037 0.000 0.935 129 G HN 0.066 nan 8.290 nan 0.000 0.568 130 I N 0.954 121.585 120.570 0.102 0.000 2.361 130 I HA -0.073 4.102 4.170 0.007 0.000 0.251 130 I C 2.846 179.074 176.117 0.185 0.000 1.133 130 I CA 2.316 63.728 61.300 0.186 0.000 1.413 130 I CB -0.265 37.801 38.000 0.110 0.000 1.073 130 I HN 0.613 nan 8.210 nan 0.000 0.424 131 Q N 0.101 119.956 119.800 0.092 0.000 2.364 131 Q HA -0.157 4.187 4.340 0.007 0.000 0.209 131 Q C 2.231 178.261 176.000 0.051 0.000 0.977 131 Q CA 1.169 57.013 55.803 0.068 0.000 0.885 131 Q CB -0.267 28.495 28.738 0.039 0.000 0.941 131 Q HN 0.622 nan 8.270 nan 0.000 0.464 132 G N -0.283 108.520 108.800 0.005 0.000 2.442 132 G HA2 -0.279 3.685 3.960 0.007 0.000 0.219 132 G HA3 -0.279 3.685 3.960 0.007 0.000 0.219 132 G C 0.851 175.684 174.900 -0.111 0.000 1.141 132 G CA 0.829 45.874 45.100 -0.091 0.000 0.763 132 G HN 0.411 nan 8.290 nan 0.000 0.554 133 Y N 0.603 120.895 120.300 -0.012 0.000 2.181 133 Y HA -0.027 4.529 4.550 0.010 0.000 0.288 133 Y C 2.817 178.713 175.900 -0.007 0.000 1.146 133 Y CA 1.003 59.092 58.100 -0.018 0.000 1.164 133 Y CB -0.233 38.207 38.460 -0.034 0.000 0.982 133 Y HN 0.081 nan 8.280 nan 0.000 0.515 134 L N -0.768 120.550 121.223 0.158 0.000 2.093 134 L HA -0.187 4.157 4.340 0.007 0.000 0.208 134 L C 2.117 179.031 176.870 0.073 0.000 1.085 134 L CA 0.980 55.876 54.840 0.093 0.000 0.755 134 L CB -0.722 41.378 42.059 0.067 0.000 0.904 134 L HN 0.266 nan 8.230 nan 0.000 0.435 135 L N 0.021 121.279 121.223 0.058 0.000 2.141 135 L HA -0.137 4.207 4.340 0.007 0.000 0.209 135 L C 2.913 179.825 176.870 0.070 0.000 1.094 135 L CA 0.937 55.809 54.840 0.053 0.000 0.763 135 L CB -0.729 41.346 42.059 0.027 0.000 0.908 135 L HN 0.237 nan 8.230 nan 0.000 0.437 136 A N 0.232 123.082 122.820 0.049 0.000 1.898 136 A HA -0.136 4.188 4.320 0.007 0.000 0.216 136 A C 2.268 179.929 177.584 0.128 0.000 1.181 136 A CA 1.236 53.307 52.037 0.056 0.000 0.620 136 A CB -0.574 18.429 19.000 0.005 0.000 0.819 136 A HN 0.324 nan 8.150 nan 0.000 0.442 137 L N -1.164 120.124 121.223 0.108 0.000 2.017 137 L HA -0.184 4.160 4.340 0.007 0.000 0.208 137 L C 2.799 179.732 176.870 0.105 0.000 1.073 137 L CA 1.820 56.719 54.840 0.099 0.000 0.745 137 L CB -0.398 41.704 42.059 0.071 0.000 0.894 137 L HN 0.426 nan 8.230 nan 0.000 0.432 138 R N -0.938 119.624 120.500 0.104 0.000 2.105 138 R HA -0.256 4.088 4.340 0.007 0.000 0.239 138 R C 2.429 178.807 176.300 0.130 0.000 1.135 138 R CA 1.709 57.865 56.100 0.093 0.000 0.967 138 R CB -0.424 29.925 30.300 0.082 0.000 0.861 138 R HN 0.322 nan 8.270 nan 0.000 0.442 139 Y N 0.806 121.144 120.300 0.064 0.000 2.165 139 Y HA -0.198 4.355 4.550 0.006 0.000 0.286 139 Y C 1.683 177.677 175.900 0.156 0.000 1.155 139 Y CA 1.726 59.891 58.100 0.109 0.000 1.164 139 Y CB -0.108 38.376 38.460 0.040 0.000 0.978 139 Y HN 0.046 nan 8.280 nan 0.000 0.513 140 L N -0.446 120.870 121.223 0.155 0.000 2.156 140 L HA -0.110 4.234 4.340 0.007 0.000 0.208 140 L C 2.764 179.633 176.870 -0.001 0.000 1.095 140 L CA 0.862 55.746 54.840 0.074 0.000 0.770 140 L CB -0.828 41.308 42.059 0.128 0.000 0.914 140 L HN 0.316 nan 8.230 nan 0.000 0.439 141 A N -0.176 122.646 122.820 0.004 0.000 1.933 141 A HA -0.205 4.120 4.320 0.007 0.000 0.218 141 A C 2.148 179.688 177.584 -0.074 0.000 1.175 141 A CA 1.621 53.644 52.037 -0.022 0.000 0.628 141 A CB -0.282 18.715 19.000 -0.006 0.000 0.814 141 A HN 0.292 nan 8.150 nan 0.000 0.444 142 E N -0.526 119.607 120.200 -0.112 0.000 2.046 142 E HA 0.037 4.391 4.350 0.007 0.000 0.190 142 E C 0.488 176.843 176.600 -0.408 0.000 0.982 142 E CA 1.010 57.265 56.400 -0.241 0.000 0.800 142 E CB -0.165 29.391 29.700 -0.240 0.000 0.756 142 E HN 0.809 nan 8.360 nan 0.000 0.449 143 H N 0.000 118.868 119.070 -0.336 0.000 2.539 143 H HA 0.000 4.560 4.556 0.006 0.000 0.296 143 H CA 0.000 55.866 56.048 -0.303 0.000 1.023 143 H CB 0.000 29.436 29.762 -0.542 0.000 1.292 143 H HN 0.000 nan 8.280 nan 0.000 0.496