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 1y45_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.103 176.094 0.014 0.000 1.182 1 V CA 0.000 62.302 62.300 0.003 0.000 1.235 1 V CB 0.000 31.823 31.823 0.001 0.000 1.184 2 L N 3.422 124.661 121.223 0.027 0.000 2.380 2 L HA 0.533 4.872 4.340 -0.002 0.000 0.273 2 L C 0.900 177.784 176.870 0.024 0.000 1.138 2 L CA 0.205 55.068 54.840 0.038 0.000 0.832 2 L CB 1.399 43.497 42.059 0.065 0.000 1.124 2 L HN 0.918 nan 8.230 nan 0.000 0.454 3 S N 2.351 118.063 115.700 0.019 0.000 2.693 3 S HA 0.427 4.896 4.470 -0.002 0.000 0.276 3 S C -1.958 172.648 174.600 0.010 0.000 1.192 3 S CA -1.319 56.888 58.200 0.011 0.000 0.994 3 S CB 1.499 64.703 63.200 0.007 0.000 1.012 3 S HN 0.363 nan 8.310 nan 0.000 0.550 4 P HA -0.071 nan 4.420 nan 0.000 0.216 4 P C 1.555 178.855 177.300 0.001 0.000 1.153 4 P CA 2.066 65.168 63.100 0.003 0.000 0.858 4 P CB -0.265 31.436 31.700 0.002 0.000 0.789 5 A N -0.301 122.519 122.820 0.000 0.000 1.898 5 A HA -0.208 4.110 4.320 -0.002 0.000 0.216 5 A C 2.019 179.603 177.584 -0.001 0.000 1.181 5 A CA 1.916 53.952 52.037 -0.002 0.000 0.620 5 A CB -1.364 17.634 19.000 -0.003 0.000 0.819 5 A HN 0.093 nan 8.150 nan 0.000 0.442 6 D N 0.023 120.426 120.400 0.005 0.000 2.104 6 D HA -0.151 4.487 4.640 -0.002 0.000 0.194 6 D C 1.906 178.204 176.300 -0.003 0.000 0.994 6 D CA 1.498 55.505 54.000 0.011 0.000 0.830 6 D CB -0.271 40.548 40.800 0.031 0.000 0.959 6 D HN 0.498 nan 8.370 nan 0.000 0.452 7 K N 0.048 120.445 120.400 -0.005 0.000 2.057 7 K HA -0.086 4.233 4.320 -0.002 0.000 0.207 7 K C 2.244 178.820 176.600 -0.040 0.000 1.049 7 K CA 1.246 57.517 56.287 -0.027 0.000 0.931 7 K CB -0.232 32.262 32.500 -0.011 0.000 0.714 7 K HN 0.038 nan 8.250 nan 0.000 0.440 8 T N 1.184 115.725 114.554 -0.021 0.000 2.684 8 T HA -0.144 4.205 4.350 -0.002 0.000 0.267 8 T C 1.512 176.202 174.700 -0.016 0.000 1.036 8 T CA 1.707 63.797 62.100 -0.016 0.000 1.148 8 T CB -0.394 68.469 68.868 -0.008 0.000 0.863 8 T HN 0.347 nan 8.240 nan 0.000 0.436 9 N N 0.243 118.935 118.700 -0.014 0.000 2.120 9 N HA -0.088 4.651 4.740 -0.002 0.000 0.188 9 N C 1.862 177.365 175.510 -0.011 0.000 1.024 9 N CA 0.933 53.980 53.050 -0.006 0.000 0.852 9 N CB -0.193 38.292 38.487 -0.003 0.000 1.003 9 N HN 0.119 nan 8.380 nan 0.000 0.424 10 V N 1.671 121.550 119.914 -0.060 0.000 2.358 10 V HA -0.208 3.911 4.120 -0.002 0.000 0.246 10 V C 2.047 178.089 176.094 -0.087 0.000 1.047 10 V CA 1.574 63.789 62.300 -0.141 0.000 1.035 10 V CB -0.367 31.217 31.823 -0.397 0.000 0.658 10 V HN 0.277 nan 8.190 nan 0.000 0.452 11 K N 0.256 120.612 120.400 -0.074 0.000 2.057 11 K HA -0.147 4.172 4.320 -0.002 0.000 0.207 11 K C 2.311 178.938 176.600 0.045 0.000 1.049 11 K CA 1.499 57.778 56.287 -0.013 0.000 0.931 11 K CB -0.418 32.066 32.500 -0.026 0.000 0.714 11 K HN 0.478 nan 8.250 nan 0.000 0.440 12 A N 1.680 124.518 122.820 0.029 0.000 1.877 12 A HA -0.126 4.193 4.320 -0.002 0.000 0.216 12 A C 2.417 180.038 177.584 0.062 0.000 1.186 12 A CA 1.922 53.981 52.037 0.038 0.000 0.620 12 A CB -0.744 18.272 19.000 0.026 0.000 0.822 12 A HN 0.334 nan 8.150 nan 0.000 0.443 13 A N -1.655 121.216 122.820 0.085 0.000 1.877 13 A HA -0.182 4.136 4.320 -0.002 0.000 0.216 13 A C 2.169 179.834 177.584 0.134 0.000 1.186 13 A CA 1.338 53.446 52.037 0.119 0.000 0.620 13 A CB -0.941 18.154 19.000 0.159 0.000 0.822 13 A HN 0.813 nan 8.150 nan 0.000 0.443 14 W N 0.664 121.952 121.300 -0.019 0.000 2.363 14 W HA -0.133 4.527 4.660 -0.001 0.000 0.296 14 W C 2.148 178.664 176.519 -0.006 0.000 1.212 14 W CA 1.446 58.781 57.345 -0.016 0.000 1.260 14 W CB -0.358 29.055 29.460 -0.079 0.000 1.131 14 W HN 0.415 nan 8.180 nan 0.000 0.530 15 G N 0.555 109.410 108.800 0.091 0.000 2.432 15 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.219 15 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.219 15 G C 1.567 176.442 174.900 -0.043 0.000 1.135 15 G CA 0.647 45.756 45.100 0.015 0.000 0.767 15 G HN 0.024 nan 8.290 nan 0.000 0.550 16 K N 0.303 120.687 120.400 -0.027 0.000 2.217 16 K HA 0.097 4.416 4.320 -0.002 0.000 0.202 16 K C 2.578 179.149 176.600 -0.048 0.000 1.051 16 K CA 0.263 56.540 56.287 -0.016 0.000 0.952 16 K CB -0.509 32.006 32.500 0.024 0.000 0.736 16 K HN 0.283 nan 8.250 nan 0.000 0.453 17 V N 0.571 120.383 119.914 -0.171 0.000 2.295 17 V HA -0.179 3.940 4.120 -0.002 0.000 0.246 17 V C 1.813 177.710 176.094 -0.329 0.000 1.049 17 V CA 1.729 63.855 62.300 -0.291 0.000 1.024 17 V CB -1.109 30.247 31.823 -0.778 0.000 0.648 17 V HN 0.568 nan 8.190 nan 0.000 0.447 18 G N 0.267 108.860 108.800 -0.345 0.000 2.672 18 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.324 18 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.324 18 G C 0.872 175.577 174.900 -0.326 0.000 1.286 18 G CA 0.722 45.663 45.100 -0.265 0.000 1.004 18 G HN 1.367 nan 8.290 nan 0.000 0.548 19 A N -0.296 122.301 122.820 -0.372 0.000 2.281 19 A HA 0.428 4.747 4.320 -0.002 0.000 0.231 19 A C 1.248 178.475 177.584 -0.595 0.000 1.317 19 A CA 1.319 53.112 52.037 -0.406 0.000 0.959 19 A CB -0.489 18.294 19.000 -0.362 0.000 0.900 19 A HN 0.656 nan 8.150 nan 0.000 0.497 20 H N -1.681 117.101 119.070 -0.479 0.000 2.986 20 H HA 0.289 4.844 4.556 -0.002 0.000 0.267 20 H C 2.187 176.988 175.328 -0.879 0.000 1.072 20 H CA 0.539 56.126 56.048 -0.768 0.000 1.202 20 H CB 0.053 29.078 29.762 -1.228 0.000 1.535 20 H HN 0.535 nan 8.280 nan 0.000 0.522 21 A N 1.211 123.729 122.820 -0.503 0.000 1.881 21 A HA -0.239 4.080 4.320 -0.002 0.000 0.219 21 A C 2.694 180.185 177.584 -0.156 0.000 1.215 21 A CA 2.305 54.148 52.037 -0.324 0.000 0.648 21 A CB -1.306 17.629 19.000 -0.107 0.000 0.832 21 A HN 0.454 nan 8.150 nan 0.000 0.455 22 G N -0.891 107.839 108.800 -0.116 0.000 2.491 22 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.218 22 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.218 22 G C 1.500 176.373 174.900 -0.046 0.000 1.180 22 G CA 1.289 46.360 45.100 -0.048 0.000 0.774 22 G HN 0.740 nan 8.290 nan 0.000 0.562 23 E N -0.619 119.522 120.200 -0.098 0.000 2.085 23 E HA -0.211 4.138 4.350 -0.002 0.000 0.194 23 E C 2.230 178.871 176.600 0.068 0.000 0.994 23 E CA 1.160 57.533 56.400 -0.045 0.000 0.801 23 E CB -0.239 29.407 29.700 -0.089 0.000 0.743 23 E HN 0.510 nan 8.360 nan 0.000 0.453 24 Y N 0.083 120.299 120.300 -0.140 0.000 2.242 24 Y HA 0.035 4.583 4.550 -0.002 0.000 0.291 24 Y C 2.544 178.409 175.900 -0.059 0.000 1.137 24 Y CA 0.895 58.901 58.100 -0.156 0.000 1.181 24 Y CB -1.311 37.016 38.460 -0.222 0.000 0.989 24 Y HN 0.172 nan 8.280 nan 0.000 0.527 25 G N -0.095 108.779 108.800 0.124 0.000 2.440 25 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.218 25 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.218 25 G C 1.971 176.883 174.900 0.019 0.000 1.154 25 G CA 1.373 46.517 45.100 0.073 0.000 0.767 25 G HN 0.458 nan 8.290 nan 0.000 0.552 26 A N 0.530 123.363 122.820 0.022 0.000 1.930 26 A HA 0.009 4.328 4.320 -0.002 0.000 0.217 26 A C 2.156 179.741 177.584 0.003 0.000 1.175 26 A CA 1.970 54.013 52.037 0.009 0.000 0.627 26 A CB -0.438 18.567 19.000 0.008 0.000 0.815 26 A HN 0.494 nan 8.150 nan 0.000 0.443 27 E N -0.014 120.202 120.200 0.027 0.000 2.077 27 E HA -0.130 4.219 4.350 -0.002 0.000 0.193 27 E C 2.119 178.711 176.600 -0.013 0.000 0.989 27 E CA 1.039 57.455 56.400 0.027 0.000 0.800 27 E CB -0.264 29.477 29.700 0.067 0.000 0.746 27 E HN 0.527 nan 8.360 nan 0.000 0.452 28 A N 1.135 123.944 122.820 -0.019 0.000 1.908 28 A HA -0.174 4.145 4.320 -0.002 0.000 0.218 28 A C 2.211 179.717 177.584 -0.129 0.000 1.181 28 A CA 1.274 53.279 52.037 -0.052 0.000 0.627 28 A CB -0.707 18.281 19.000 -0.020 0.000 0.818 28 A HN 0.317 nan 8.150 nan 0.000 0.445 29 L N -1.002 120.111 121.223 -0.182 0.000 1.994 29 L HA -0.227 4.112 4.340 -0.002 0.000 0.208 29 L C 2.728 179.310 176.870 -0.481 0.000 1.071 29 L CA 1.976 56.556 54.840 -0.432 0.000 0.745 29 L CB -0.582 41.291 42.059 -0.310 0.000 0.892 29 L HN 0.579 nan 8.230 nan 0.000 0.431 30 E N 0.299 120.421 120.200 -0.130 0.000 2.058 30 E HA -0.261 4.088 4.350 -0.002 0.000 0.194 30 E C 2.362 178.971 176.600 0.016 0.000 0.997 30 E CA 1.293 57.721 56.400 0.048 0.000 0.801 30 E CB 0.073 29.821 29.700 0.080 0.000 0.746 30 E HN 0.333 nan 8.360 nan 0.000 0.450 31 R N -0.030 120.452 120.500 -0.030 0.000 2.103 31 R HA -0.174 4.165 4.340 -0.002 0.000 0.242 31 R C 2.552 178.848 176.300 -0.007 0.000 1.142 31 R CA 1.916 58.004 56.100 -0.021 0.000 0.960 31 R CB -0.354 29.924 30.300 -0.037 0.000 0.858 31 R HN 0.353 nan 8.270 nan 0.000 0.439 32 M N -0.096 119.469 119.600 -0.057 0.000 2.132 32 M HA -0.145 4.334 4.480 -0.002 0.000 0.263 32 M C 1.379 177.746 176.300 0.112 0.000 1.065 32 M CA 1.725 57.053 55.300 0.048 0.000 1.122 32 M CB -0.008 32.511 32.600 -0.135 0.000 1.365 32 M HN 0.013 nan 8.290 nan 0.000 0.411 33 F N 0.787 120.790 119.950 0.088 0.000 2.171 33 F HA -0.147 4.379 4.527 -0.002 0.000 0.300 33 F C 2.085 177.913 175.800 0.046 0.000 1.090 33 F CA 1.207 59.247 58.000 0.068 0.000 1.293 33 F CB -1.048 37.963 39.000 0.017 0.000 1.013 33 F HN 0.156 nan 8.300 nan 0.000 0.486 34 L N -1.498 119.837 121.223 0.187 0.000 2.095 34 L HA -0.121 4.218 4.340 -0.002 0.000 0.204 34 L C 2.357 179.204 176.870 -0.038 0.000 1.080 34 L CA 1.062 55.946 54.840 0.073 0.000 0.759 34 L CB -0.703 41.383 42.059 0.045 0.000 0.914 34 L HN -0.002 nan 8.230 nan 0.000 0.439 35 S N -0.737 114.874 115.700 -0.150 0.000 2.414 35 S HA 0.050 4.519 4.470 -0.002 0.000 0.227 35 S C 0.307 174.476 174.600 -0.719 0.000 1.022 35 S CA 0.761 58.664 58.200 -0.495 0.000 0.958 35 S CB 0.059 62.815 63.200 -0.739 0.000 0.797 35 S HN 0.182 nan 8.310 nan 0.000 0.493 36 F N 0.664 120.673 119.950 0.099 0.000 2.660 36 F HA 0.405 4.931 4.527 -0.001 0.000 0.352 36 F C -2.358 173.529 175.800 0.145 0.000 1.257 36 F CA -2.438 55.625 58.000 0.106 0.000 1.200 36 F CB 1.003 40.063 39.000 0.099 0.000 1.473 36 F HN -0.063 nan 8.300 nan 0.000 0.561 37 P HA -0.176 nan 4.420 nan 0.000 0.218 37 P C 1.807 179.229 177.300 0.203 0.000 1.146 37 P CA 1.685 64.901 63.100 0.193 0.000 0.813 37 P CB -0.084 31.683 31.700 0.111 0.000 0.778 38 T N -3.869 110.810 114.554 0.208 0.000 2.929 38 T HA -0.159 4.190 4.350 -0.002 0.000 0.271 38 T C 1.646 176.491 174.700 0.242 0.000 1.085 38 T CA 1.829 64.035 62.100 0.177 0.000 1.125 38 T CB -1.758 67.206 68.868 0.161 0.000 0.874 38 T HN 0.241 nan 8.240 nan 0.000 0.494 39 T N -0.240 114.525 114.554 0.350 0.000 3.007 39 T HA 0.070 4.419 4.350 -0.002 0.000 0.270 39 T C 1.777 176.836 174.700 0.599 0.000 1.107 39 T CA 0.580 62.979 62.100 0.497 0.000 1.118 39 T CB -0.420 68.726 68.868 0.463 0.000 0.889 39 T HN 0.439 nan 8.240 nan 0.000 0.506 40 K N 1.290 121.924 120.400 0.390 0.000 2.283 40 K HA -0.052 4.266 4.320 -0.002 0.000 0.202 40 K C 2.611 179.295 176.600 0.140 0.000 1.048 40 K CA 1.508 57.909 56.287 0.190 0.000 0.948 40 K CB -0.440 32.065 32.500 0.008 0.000 0.742 40 K HN 0.675 nan 8.250 nan 0.000 0.458 41 T N -1.601 112.983 114.554 0.050 0.000 2.946 41 T HA -0.175 4.174 4.350 -0.002 0.000 0.271 41 T C 1.407 175.940 174.700 -0.278 0.000 1.104 41 T CA 1.022 63.031 62.100 -0.151 0.000 1.114 41 T CB -0.312 68.387 68.868 -0.282 0.000 0.867 41 T HN 0.184 nan 8.240 nan 0.000 0.513 42 Y N -0.121 120.193 120.300 0.023 0.000 2.482 42 Y HA 0.435 4.984 4.550 -0.002 0.000 0.270 42 Y C 0.424 176.019 175.900 -0.508 0.000 1.152 42 Y CA -0.965 56.989 58.100 -0.244 0.000 1.292 42 Y CB 0.200 38.450 38.460 -0.350 0.000 1.070 42 Y HN 0.257 nan 8.280 nan 0.000 0.528 43 F N 0.149 120.089 119.950 -0.018 0.000 2.688 43 F HA 0.343 4.869 4.527 -0.002 0.000 0.376 43 F C -1.840 173.877 175.800 -0.138 0.000 1.428 43 F CA -2.032 55.820 58.000 -0.246 0.000 1.156 43 F CB 0.629 39.306 39.000 -0.538 0.000 1.141 43 F HN -0.126 nan 8.300 nan 0.000 0.521 44 P HA -0.170 nan 4.420 nan 0.000 0.223 44 P C 1.218 178.632 177.300 0.190 0.000 1.151 44 P CA 1.540 64.715 63.100 0.125 0.000 0.787 44 P CB -0.114 31.631 31.700 0.075 0.000 0.788 45 H N -2.842 116.280 119.070 0.086 0.000 2.539 45 H HA 0.169 4.724 4.556 -0.002 0.000 0.267 45 H C 0.190 175.715 175.328 0.328 0.000 0.982 45 H CA -0.489 55.655 56.048 0.159 0.000 1.146 45 H CB -0.840 29.008 29.762 0.142 0.000 1.382 45 H HN -0.004 nan 8.280 nan 0.000 0.577 46 F N 2.221 121.985 119.950 -0.310 0.000 2.377 46 F HA 0.220 4.746 4.527 -0.002 0.000 0.328 46 F C 0.626 176.348 175.800 -0.129 0.000 1.094 46 F CA -1.681 56.173 58.000 -0.244 0.000 1.093 46 F CB 1.090 39.949 39.000 -0.235 0.000 1.214 46 F HN 0.010 nan 8.300 nan 0.000 0.518 47 D N 2.631 123.035 120.400 0.006 0.000 2.317 47 D HA 0.179 4.818 4.640 -0.002 0.000 0.252 47 D C 0.140 176.431 176.300 -0.016 0.000 1.174 47 D CA 0.133 54.123 54.000 -0.017 0.000 0.866 47 D CB 0.597 41.368 40.800 -0.049 0.000 1.127 47 D HN 0.491 nan 8.370 nan 0.000 0.467 48 L N 2.783 123.987 121.223 -0.031 0.000 2.818 48 L HA 0.114 4.453 4.340 -0.002 0.000 0.243 48 L C 0.943 177.810 176.870 -0.005 0.000 1.185 48 L CA -0.365 54.438 54.840 -0.063 0.000 0.988 48 L CB -0.138 41.785 42.059 -0.227 0.000 1.292 48 L HN 0.312 nan 8.230 nan 0.000 0.519 49 S N -1.873 113.833 115.700 0.010 0.000 2.584 49 S HA 0.018 4.487 4.470 -0.002 0.000 0.270 49 S C 0.089 174.733 174.600 0.074 0.000 1.346 49 S CA -0.449 57.779 58.200 0.047 0.000 1.018 49 S CB 0.453 63.676 63.200 0.039 0.000 0.899 49 S HN 0.345 nan 8.310 nan 0.000 0.542 50 H N 0.820 119.904 119.070 0.023 0.000 3.034 50 H HA 0.363 4.918 4.556 -0.002 0.000 0.324 50 H C 1.634 176.975 175.328 0.022 0.000 1.015 50 H CA 1.654 57.720 56.048 0.029 0.000 1.429 50 H CB -0.321 29.454 29.762 0.023 0.000 1.429 50 H HN 1.201 nan 8.280 nan 0.000 0.585 51 G N 3.128 111.646 108.800 -0.470 0.000 2.179 51 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.260 51 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.260 51 G C 0.487 175.318 174.900 -0.114 0.000 0.977 51 G CA 0.478 45.413 45.100 -0.274 0.000 0.641 51 G HN 0.961 nan 8.290 nan 0.000 0.533 52 S N 0.185 115.836 115.700 -0.082 0.000 2.573 52 S HA 0.429 4.898 4.470 -0.002 0.000 0.297 52 S C 1.880 176.435 174.600 -0.076 0.000 1.280 52 S CA 0.763 58.925 58.200 -0.063 0.000 1.061 52 S CB 0.914 64.084 63.200 -0.050 0.000 0.812 52 S HN 1.739 nan 8.310 nan 0.000 0.500 53 A N 4.321 127.091 122.820 -0.083 0.000 1.968 53 A HA -0.038 4.281 4.320 -0.002 0.000 0.217 53 A C 2.186 179.695 177.584 -0.125 0.000 1.169 53 A CA 1.320 53.307 52.037 -0.083 0.000 0.638 53 A CB -0.560 18.398 19.000 -0.070 0.000 0.812 53 A HN 0.949 nan 8.150 nan 0.000 0.446 54 Q N -0.537 119.129 119.800 -0.224 0.000 2.119 54 Q HA -0.088 4.251 4.340 -0.002 0.000 0.201 54 Q C 2.079 177.902 176.000 -0.294 0.000 0.972 54 Q CA 1.505 57.043 55.803 -0.442 0.000 0.847 54 Q CB -0.208 27.984 28.738 -0.911 0.000 0.903 54 Q HN 0.505 nan 8.270 nan 0.000 0.433 55 V N 1.013 120.861 119.914 -0.111 0.000 2.358 55 V HA -0.239 3.880 4.120 -0.002 0.000 0.246 55 V C 2.128 178.268 176.094 0.076 0.000 1.047 55 V CA 1.426 63.787 62.300 0.102 0.000 1.035 55 V CB -0.405 31.485 31.823 0.112 0.000 0.658 55 V HN 0.217 nan 8.190 nan 0.000 0.452 56 K N 0.837 121.240 120.400 0.005 0.000 2.032 56 K HA -0.128 4.191 4.320 -0.002 0.000 0.209 56 K C 2.261 178.879 176.600 0.030 0.000 1.048 56 K CA 1.734 58.023 56.287 0.004 0.000 0.927 56 K CB -1.282 31.204 32.500 -0.023 0.000 0.712 56 K HN 0.523 nan 8.250 nan 0.000 0.441 57 G N 0.147 108.962 108.800 0.025 0.000 2.418 57 G HA2 -0.300 3.658 3.960 -0.002 0.000 0.217 57 G HA3 -0.300 3.658 3.960 -0.002 0.000 0.217 57 G C 1.591 176.581 174.900 0.150 0.000 1.158 57 G CA 1.253 46.388 45.100 0.057 0.000 0.771 57 G HN 0.410 nan 8.290 nan 0.000 0.545 58 H N 0.877 120.010 119.070 0.106 0.000 2.428 58 H HA 0.055 4.610 4.556 -0.002 0.000 0.296 58 H C 2.646 178.074 175.328 0.168 0.000 1.062 58 H CA 1.492 57.673 56.048 0.222 0.000 1.350 58 H CB -0.595 29.439 29.762 0.453 0.000 1.403 58 H HN 0.212 nan 8.280 nan 0.000 0.533 59 G N 0.486 109.302 108.800 0.027 0.000 2.440 59 G HA2 -0.366 3.593 3.960 -0.002 0.000 0.218 59 G HA3 -0.366 3.593 3.960 -0.002 0.000 0.218 59 G C 1.770 176.665 174.900 -0.008 0.000 1.154 59 G CA 1.031 46.114 45.100 -0.030 0.000 0.767 59 G HN 0.499 nan 8.290 nan 0.000 0.552 60 K N 0.587 121.002 120.400 0.024 0.000 2.057 60 K HA -0.037 4.282 4.320 -0.002 0.000 0.207 60 K C 2.428 179.061 176.600 0.055 0.000 1.049 60 K CA 1.430 57.739 56.287 0.037 0.000 0.931 60 K CB -0.195 32.326 32.500 0.036 0.000 0.714 60 K HN 0.236 nan 8.250 nan 0.000 0.440 61 K N 0.171 120.610 120.400 0.065 0.000 2.057 61 K HA -0.101 4.218 4.320 -0.002 0.000 0.207 61 K C 2.025 178.661 176.600 0.060 0.000 1.049 61 K CA 1.465 57.807 56.287 0.093 0.000 0.931 61 K CB -0.073 32.535 32.500 0.180 0.000 0.714 61 K HN -0.007 nan 8.250 nan 0.000 0.440 62 V N 1.304 121.200 119.914 -0.031 0.000 2.307 62 V HA -0.245 3.874 4.120 -0.002 0.000 0.245 62 V C 2.335 178.471 176.094 0.071 0.000 1.045 62 V CA 2.039 64.329 62.300 -0.016 0.000 1.024 62 V CB -0.597 31.159 31.823 -0.113 0.000 0.651 62 V HN 0.364 nan 8.190 nan 0.000 0.449 63 A N -0.263 122.623 122.820 0.110 0.000 1.933 63 A HA -0.255 4.064 4.320 -0.002 0.000 0.218 63 A C 1.974 179.701 177.584 0.238 0.000 1.175 63 A CA 2.060 54.240 52.037 0.240 0.000 0.628 63 A CB -0.606 18.518 19.000 0.207 0.000 0.814 63 A HN 0.538 nan 8.150 nan 0.000 0.444 64 D N -0.031 120.459 120.400 0.150 0.000 2.144 64 D HA -0.018 4.621 4.640 -0.002 0.000 0.200 64 D C 2.219 178.583 176.300 0.108 0.000 0.978 64 D CA 1.436 55.516 54.000 0.134 0.000 0.833 64 D CB -0.380 40.480 40.800 0.101 0.000 0.961 64 D HN 0.417 nan 8.370 nan 0.000 0.470 65 A N 0.437 123.311 122.820 0.090 0.000 1.933 65 A HA -0.099 4.220 4.320 -0.002 0.000 0.218 65 A C 2.348 179.943 177.584 0.018 0.000 1.175 65 A CA 0.810 52.886 52.037 0.065 0.000 0.628 65 A CB -0.653 18.390 19.000 0.071 0.000 0.814 65 A HN 0.208 nan 8.150 nan 0.000 0.444 66 L N -0.932 120.283 121.223 -0.013 0.000 2.056 66 L HA -0.139 4.200 4.340 -0.002 0.000 0.207 66 L C 2.782 179.459 176.870 -0.321 0.000 1.078 66 L CA 1.665 56.404 54.840 -0.168 0.000 0.749 66 L CB -0.900 40.988 42.059 -0.285 0.000 0.901 66 L HN 0.327 nan 8.230 nan 0.000 0.433 67 T N -0.518 113.946 114.554 -0.151 0.000 2.684 67 T HA -0.222 4.126 4.350 -0.002 0.000 0.267 67 T C 1.694 176.369 174.700 -0.042 0.000 1.036 67 T CA 1.905 63.980 62.100 -0.042 0.000 1.148 67 T CB -0.341 68.696 68.868 0.281 0.000 0.863 67 T HN 0.274 nan 8.240 nan 0.000 0.436 68 N N 1.199 119.914 118.700 0.025 0.000 2.120 68 N HA -0.045 4.694 4.740 -0.002 0.000 0.188 68 N C 1.895 177.456 175.510 0.086 0.000 1.024 68 N CA 1.465 54.562 53.050 0.078 0.000 0.852 68 N CB -0.451 38.110 38.487 0.122 0.000 1.003 68 N HN 0.372 nan 8.380 nan 0.000 0.424 69 A N -0.161 122.691 122.820 0.053 0.000 1.902 69 A HA -0.070 4.249 4.320 -0.002 0.000 0.217 69 A C 2.393 180.032 177.584 0.091 0.000 1.181 69 A CA 1.557 53.654 52.037 0.100 0.000 0.623 69 A CB -0.849 18.206 19.000 0.091 0.000 0.818 69 A HN 0.175 nan 8.150 nan 0.000 0.443 70 V N -0.183 119.698 119.914 -0.055 0.000 2.343 70 V HA -0.241 3.878 4.120 -0.002 0.000 0.247 70 V C 2.988 178.996 176.094 -0.144 0.000 1.051 70 V CA 1.894 64.070 62.300 -0.206 0.000 1.036 70 V CB -1.151 30.413 31.823 -0.430 0.000 0.654 70 V HN 0.604 nan 8.190 nan 0.000 0.451 71 A N -1.542 121.180 122.820 -0.164 0.000 2.067 71 A HA -0.141 4.178 4.320 -0.002 0.000 0.219 71 A C 1.492 178.781 177.584 -0.491 0.000 1.158 71 A CA 1.169 53.025 52.037 -0.302 0.000 0.661 71 A CB -0.391 18.401 19.000 -0.345 0.000 0.801 71 A HN 0.692 nan 8.150 nan 0.000 0.452 72 H N -1.228 117.845 119.070 0.006 0.000 2.534 72 H HA 0.233 4.788 4.556 -0.002 0.000 0.250 72 H C 1.084 176.425 175.328 0.021 0.000 1.256 72 H CA -0.101 55.954 56.048 0.012 0.000 1.000 72 H CB 0.311 30.081 29.762 0.013 0.000 1.801 72 H HN 0.180 nan 8.280 nan 0.000 0.569 73 V N 0.444 120.398 119.914 0.067 0.000 2.594 73 V HA -0.159 3.960 4.120 -0.002 0.000 0.253 73 V C 1.186 177.324 176.094 0.074 0.000 1.069 73 V CA 1.839 64.186 62.300 0.079 0.000 1.082 73 V CB 0.130 31.970 31.823 0.027 0.000 0.680 73 V HN 0.431 nan 8.190 nan 0.000 0.469 74 D N -0.470 119.969 120.400 0.065 0.000 2.325 74 D HA 0.060 4.699 4.640 -0.002 0.000 0.225 74 D C 0.277 176.610 176.300 0.054 0.000 1.096 74 D CA 0.489 54.520 54.000 0.052 0.000 0.844 74 D CB 0.469 41.294 40.800 0.040 0.000 0.925 74 D HN 0.511 nan 8.370 nan 0.000 0.513 75 D N -0.250 120.193 120.400 0.072 0.000 2.996 75 D HA 0.115 4.754 4.640 -0.002 0.000 0.343 75 D C 1.481 177.805 176.300 0.040 0.000 1.574 75 D CA -0.092 53.936 54.000 0.047 0.000 0.773 75 D CB 0.137 40.962 40.800 0.042 0.000 1.241 75 D HN -0.178 nan 8.370 nan 0.000 0.469 76 M N 0.077 119.704 119.600 0.044 0.000 2.108 76 M HA -0.033 4.445 4.480 -0.002 0.000 0.261 76 M C -0.829 175.467 176.300 -0.007 0.000 1.066 76 M CA 1.722 57.039 55.300 0.029 0.000 1.107 76 M CB -1.099 31.511 32.600 0.017 0.000 1.356 76 M HN 0.090 nan 8.290 nan 0.000 0.406 77 P HA -0.096 nan 4.420 nan 0.000 0.218 77 P C 0.794 178.080 177.300 -0.023 0.000 1.149 77 P CA 1.186 64.269 63.100 -0.027 0.000 0.817 77 P CB -0.167 31.517 31.700 -0.026 0.000 0.785 78 N N -0.682 118.004 118.700 -0.024 0.000 2.251 78 N HA 0.004 4.743 4.740 -0.002 0.000 0.181 78 N C 1.732 177.211 175.510 -0.052 0.000 1.019 78 N CA 1.164 54.193 53.050 -0.035 0.000 0.862 78 N CB -0.746 37.716 38.487 -0.042 0.000 0.992 78 N HN 0.015 nan 8.380 nan 0.000 0.429 79 A N 1.050 123.833 122.820 -0.063 0.000 1.972 79 A HA -0.022 4.297 4.320 -0.002 0.000 0.219 79 A C 1.930 179.504 177.584 -0.017 0.000 1.169 79 A CA 0.985 52.975 52.037 -0.078 0.000 0.635 79 A CB -0.435 18.548 19.000 -0.029 0.000 0.810 79 A HN 0.226 nan 8.150 nan 0.000 0.446 80 L N -1.116 120.102 121.223 -0.008 0.000 2.667 80 L HA 0.114 4.453 4.340 -0.002 0.000 0.232 80 L C 2.206 179.083 176.870 0.010 0.000 1.138 80 L CA 0.212 55.054 54.840 0.003 0.000 0.921 80 L CB -0.008 42.038 42.059 -0.020 0.000 1.180 80 L HN 0.344 nan 8.230 nan 0.000 0.487 81 S N 1.114 116.817 115.700 0.005 0.000 2.368 81 S HA -0.318 4.151 4.470 -0.002 0.000 0.226 81 S C 2.243 176.867 174.600 0.041 0.000 1.044 81 S CA 2.047 60.256 58.200 0.016 0.000 1.062 81 S CB 0.014 63.219 63.200 0.009 0.000 0.931 81 S HN 0.563 nan 8.310 nan 0.000 0.440 82 A N 0.864 123.712 122.820 0.045 0.000 1.908 82 A HA -0.058 4.261 4.320 -0.002 0.000 0.218 82 A C 2.221 179.863 177.584 0.096 0.000 1.181 82 A CA 1.569 53.645 52.037 0.064 0.000 0.627 82 A CB -0.773 18.261 19.000 0.056 0.000 0.818 82 A HN 0.566 nan 8.150 nan 0.000 0.445 83 L N -0.984 120.305 121.223 0.111 0.000 2.093 83 L HA -0.130 4.209 4.340 -0.002 0.000 0.208 83 L C 2.922 179.939 176.870 0.244 0.000 1.085 83 L CA 1.359 56.318 54.840 0.198 0.000 0.755 83 L CB -0.320 41.838 42.059 0.164 0.000 0.904 83 L HN 0.509 nan 8.230 nan 0.000 0.435 84 S N -0.265 115.502 115.700 0.111 0.000 2.368 84 S HA -0.206 4.262 4.470 -0.002 0.000 0.225 84 S C 1.581 176.217 174.600 0.059 0.000 1.030 84 S CA 1.640 59.883 58.200 0.071 0.000 0.999 84 S CB -0.159 63.048 63.200 0.012 0.000 0.844 84 S HN 0.418 nan 8.310 nan 0.000 0.459 85 D N 1.316 121.754 120.400 0.064 0.000 2.097 85 D HA -0.074 4.565 4.640 -0.002 0.000 0.195 85 D C 2.007 178.335 176.300 0.046 0.000 0.989 85 D CA 0.664 54.707 54.000 0.072 0.000 0.827 85 D CB -0.574 40.335 40.800 0.181 0.000 0.966 85 D HN 0.298 nan 8.370 nan 0.000 0.456 86 L N 0.575 121.847 121.223 0.081 0.000 2.012 86 L HA -0.225 4.114 4.340 -0.002 0.000 0.210 86 L C 2.185 179.010 176.870 -0.076 0.000 1.073 86 L CA 1.862 56.712 54.840 0.016 0.000 0.748 86 L CB -0.497 41.573 42.059 0.019 0.000 0.891 86 L HN 0.114 nan 8.230 nan 0.000 0.431 87 H N -0.639 118.434 119.070 0.005 0.000 2.357 87 H HA -0.050 4.505 4.556 -0.002 0.000 0.301 87 H C 2.192 177.389 175.328 -0.218 0.000 1.082 87 H CA 1.611 57.682 56.048 0.039 0.000 1.342 87 H CB -0.103 29.811 29.762 0.253 0.000 1.389 87 H HN 0.459 nan 8.280 nan 0.000 0.511 88 A N 0.025 122.671 122.820 -0.289 0.000 1.873 88 A HA -0.160 4.159 4.320 -0.002 0.000 0.215 88 A C 1.630 178.828 177.584 -0.644 0.000 1.186 88 A CA 1.759 53.320 52.037 -0.794 0.000 0.616 88 A CB -0.502 18.067 19.000 -0.720 0.000 0.823 88 A HN 0.562 nan 8.150 nan 0.000 0.442 89 H N -2.148 116.816 119.070 -0.177 0.000 2.520 89 H HA 0.192 4.747 4.556 -0.002 0.000 0.279 89 H C 2.013 177.269 175.328 -0.118 0.000 0.990 89 H CA 1.142 57.112 56.048 -0.130 0.000 1.288 89 H CB 0.429 30.144 29.762 -0.079 0.000 1.446 89 H HN 0.406 nan 8.280 nan 0.000 0.538 90 K N 0.574 120.956 120.400 -0.031 0.000 2.312 90 K HA 0.108 4.427 4.320 -0.002 0.000 0.206 90 K C 1.667 178.208 176.600 -0.099 0.000 1.121 90 K CA 0.156 56.410 56.287 -0.055 0.000 0.923 90 K CB 0.370 32.840 32.500 -0.050 0.000 1.162 90 K HN 0.110 nan 8.250 nan 0.000 0.478 91 L N 0.966 122.102 121.223 -0.145 0.000 2.072 91 L HA 0.047 4.386 4.340 -0.002 0.000 0.205 91 L C 0.509 177.338 176.870 -0.069 0.000 1.079 91 L CA 0.723 55.475 54.840 -0.146 0.000 0.752 91 L CB -0.327 41.574 42.059 -0.263 0.000 0.906 91 L HN 0.244 nan 8.230 nan 0.000 0.436 92 R N -0.302 120.137 120.500 -0.102 0.000 3.333 92 R HA -0.137 4.202 4.340 -0.002 0.000 0.256 92 R C -0.622 175.760 176.300 0.137 0.000 1.010 92 R CA -0.176 55.877 56.100 -0.080 0.000 0.680 92 R CB -2.180 28.074 30.300 -0.076 0.000 1.102 92 R HN 0.095 nan 8.270 nan 0.000 0.440 93 V N 1.200 121.200 119.914 0.144 0.000 2.555 93 V HA 0.001 4.120 4.120 -0.002 0.000 0.286 93 V C 1.192 177.424 176.094 0.231 0.000 1.044 93 V CA -0.166 62.065 62.300 -0.114 0.000 1.026 93 V CB 1.225 32.843 31.823 -0.342 0.000 0.981 93 V HN 0.210 nan 8.190 nan 0.000 0.480 94 D N 6.694 127.213 120.400 0.198 0.000 2.493 94 D HA 0.030 4.669 4.640 -0.002 0.000 0.240 94 D C -1.519 174.889 176.300 0.179 0.000 1.142 94 D CA -1.160 52.980 54.000 0.233 0.000 0.872 94 D CB 1.863 42.797 40.800 0.224 0.000 1.173 94 D HN 0.266 nan 8.370 nan 0.000 0.467 95 P HA -0.188 nan 4.420 nan 0.000 0.218 95 P C 1.529 178.904 177.300 0.125 0.000 1.146 95 P CA 1.014 64.134 63.100 0.033 0.000 0.820 95 P CB 0.018 31.603 31.700 -0.191 0.000 0.778 96 V N -2.711 117.244 119.914 0.069 0.000 2.594 96 V HA -0.261 3.858 4.120 -0.002 0.000 0.253 96 V C 1.628 177.731 176.094 0.014 0.000 1.069 96 V CA 2.119 64.438 62.300 0.031 0.000 1.082 96 V CB -1.959 29.874 31.823 0.018 0.000 0.680 96 V HN 0.045 nan 8.190 nan 0.000 0.469 97 N N 0.474 119.182 118.700 0.013 0.000 2.309 97 N HA -0.010 4.729 4.740 -0.002 0.000 0.182 97 N C 1.453 176.854 175.510 -0.181 0.000 1.018 97 N CA 1.631 54.616 53.050 -0.109 0.000 0.876 97 N CB -0.454 37.920 38.487 -0.189 0.000 0.972 97 N HN 0.548 nan 8.380 nan 0.000 0.434 98 F N 1.436 121.319 119.950 -0.111 0.000 2.171 98 F HA -0.062 4.465 4.527 -0.001 0.000 0.300 98 F C 2.066 177.804 175.800 -0.104 0.000 1.090 98 F CA 1.003 58.935 58.000 -0.114 0.000 1.293 98 F CB -0.105 38.805 39.000 -0.151 0.000 1.013 98 F HN -0.040 nan 8.300 nan 0.000 0.486 99 K N 0.172 120.603 120.400 0.051 0.000 2.148 99 K HA -0.101 4.218 4.320 -0.002 0.000 0.204 99 K C 2.007 178.565 176.600 -0.071 0.000 1.050 99 K CA 1.087 57.367 56.287 -0.011 0.000 0.942 99 K CB -0.398 32.075 32.500 -0.044 0.000 0.724 99 K HN 0.337 nan 8.250 nan 0.000 0.446 100 L N 0.480 121.598 121.223 -0.175 0.000 2.072 100 L HA -0.159 4.180 4.340 -0.002 0.000 0.205 100 L C 2.421 179.230 176.870 -0.103 0.000 1.079 100 L CA 0.448 55.089 54.840 -0.331 0.000 0.752 100 L CB -0.439 41.277 42.059 -0.572 0.000 0.906 100 L HN 0.115 nan 8.230 nan 0.000 0.436 101 L N -0.474 120.699 121.223 -0.083 0.000 2.056 101 L HA -0.139 4.200 4.340 -0.002 0.000 0.207 101 L C 2.593 179.468 176.870 0.009 0.000 1.078 101 L CA 1.706 56.517 54.840 -0.047 0.000 0.749 101 L CB -0.542 41.459 42.059 -0.096 0.000 0.901 101 L HN 0.077 nan 8.230 nan 0.000 0.433 102 S N -1.134 114.584 115.700 0.030 0.000 2.359 102 S HA -0.303 4.166 4.470 -0.002 0.000 0.224 102 S C 1.944 176.608 174.600 0.107 0.000 1.035 102 S CA 1.553 59.792 58.200 0.066 0.000 1.018 102 S CB -0.713 62.526 63.200 0.065 0.000 0.876 102 S HN 0.773 nan 8.310 nan 0.000 0.448 103 H N 0.704 119.791 119.070 0.028 0.000 2.319 103 H HA -0.106 4.449 4.556 -0.002 0.000 0.299 103 H C 2.126 177.496 175.328 0.070 0.000 1.092 103 H CA 1.876 57.962 56.048 0.063 0.000 1.302 103 H CB -0.828 28.973 29.762 0.066 0.000 1.373 103 H HN 0.384 nan 8.280 nan 0.000 0.497 104 C N -0.003 119.283 119.300 -0.023 0.000 2.435 104 C HA -0.019 4.440 4.460 -0.002 0.000 0.279 104 C C 2.966 177.898 174.990 -0.097 0.000 1.321 104 C CA 0.728 59.688 59.018 -0.097 0.000 1.752 104 C CB -1.117 26.637 27.740 0.024 0.000 1.959 104 C HN 0.550 nan 8.230 nan 0.000 0.500 105 L N 0.014 121.220 121.223 -0.028 0.000 2.093 105 L HA -0.119 4.220 4.340 -0.002 0.000 0.208 105 L C 2.501 179.361 176.870 -0.016 0.000 1.085 105 L CA 1.230 56.080 54.840 0.018 0.000 0.755 105 L CB -0.464 41.655 42.059 0.100 0.000 0.904 105 L HN 0.362 nan 8.230 nan 0.000 0.435 106 L N -1.215 119.987 121.223 -0.034 0.000 2.056 106 L HA -0.188 4.151 4.340 -0.002 0.000 0.207 106 L C 2.518 179.210 176.870 -0.296 0.000 1.078 106 L CA 0.794 55.595 54.840 -0.065 0.000 0.749 106 L CB -0.458 41.622 42.059 0.034 0.000 0.901 106 L HN 0.041 nan 8.230 nan 0.000 0.433 107 V N -0.454 119.265 119.914 -0.325 0.000 2.332 107 V HA -0.316 3.803 4.120 -0.002 0.000 0.248 107 V C 2.560 178.455 176.094 -0.332 0.000 1.055 107 V CA 2.410 64.495 62.300 -0.357 0.000 1.038 107 V CB -0.763 30.856 31.823 -0.341 0.000 0.651 107 V HN 0.494 nan 8.190 nan 0.000 0.450 108 T N 0.471 114.880 114.554 -0.242 0.000 2.684 108 T HA -0.149 4.200 4.350 -0.002 0.000 0.267 108 T C 1.850 176.387 174.700 -0.271 0.000 1.036 108 T CA 1.660 63.643 62.100 -0.196 0.000 1.148 108 T CB -0.293 68.507 68.868 -0.114 0.000 0.863 108 T HN 0.319 nan 8.240 nan 0.000 0.436 109 L N 0.726 121.773 121.223 -0.294 0.000 2.056 109 L HA -0.046 4.293 4.340 -0.002 0.000 0.207 109 L C 3.125 179.682 176.870 -0.521 0.000 1.078 109 L CA 1.181 55.835 54.840 -0.310 0.000 0.749 109 L CB -0.823 41.171 42.059 -0.110 0.000 0.901 109 L HN 0.233 nan 8.230 nan 0.000 0.433 110 A N 0.400 122.652 122.820 -0.946 0.000 1.917 110 A HA -0.225 4.093 4.320 -0.002 0.000 0.219 110 A C 2.510 179.778 177.584 -0.526 0.000 1.182 110 A CA 1.975 53.335 52.037 -1.129 0.000 0.633 110 A CB -0.721 17.561 19.000 -1.198 0.000 0.819 110 A HN 0.420 nan 8.150 nan 0.000 0.448 111 A N -2.036 120.511 122.820 -0.455 0.000 2.015 111 A HA -0.124 4.195 4.320 -0.002 0.000 0.219 111 A C 1.941 179.214 177.584 -0.517 0.000 1.163 111 A CA 1.471 53.247 52.037 -0.436 0.000 0.646 111 A CB -0.611 18.113 19.000 -0.461 0.000 0.806 111 A HN 0.703 nan 8.150 nan 0.000 0.448 112 H N -2.636 116.205 119.070 -0.382 0.000 2.750 112 H HA 0.253 4.808 4.556 -0.002 0.000 0.263 112 H C -0.506 174.694 175.328 -0.214 0.000 0.964 112 H CA 0.210 56.044 56.048 -0.356 0.000 1.205 112 H CB 0.689 30.038 29.762 -0.687 0.000 1.454 112 H HN 0.255 nan 8.280 nan 0.000 0.503 113 L N 2.755 123.927 121.223 -0.085 0.000 2.784 113 L HA 0.251 4.590 4.340 -0.002 0.000 0.241 113 L C -1.642 175.246 176.870 0.030 0.000 1.352 113 L CA -1.758 53.082 54.840 -0.001 0.000 0.911 113 L CB 1.259 43.345 42.059 0.045 0.000 1.227 113 L HN -0.079 nan 8.230 nan 0.000 0.501 114 P HA -0.178 nan 4.420 nan 0.000 0.216 114 P C 1.368 178.707 177.300 0.066 0.000 1.150 114 P CA 1.510 64.624 63.100 0.024 0.000 0.843 114 P CB 0.489 32.186 31.700 -0.006 0.000 0.787 115 A N 0.206 123.060 122.820 0.057 0.000 1.984 115 A HA -0.076 4.243 4.320 -0.002 0.000 0.214 115 A C 1.988 179.616 177.584 0.073 0.000 1.173 115 A CA 0.839 52.910 52.037 0.056 0.000 0.673 115 A CB -0.543 18.480 19.000 0.038 0.000 0.830 115 A HN 0.155 nan 8.150 nan 0.000 0.453 116 E N -0.869 119.388 120.200 0.095 0.000 2.371 116 E HA -0.019 4.330 4.350 -0.002 0.000 0.194 116 E C 0.114 176.797 176.600 0.138 0.000 1.012 116 E CA 0.064 56.525 56.400 0.101 0.000 0.860 116 E CB -0.428 29.333 29.700 0.102 0.000 0.811 116 E HN 0.511 nan 8.360 nan 0.000 0.502 117 F N 4.264 124.223 119.950 0.016 0.000 2.669 117 F HA 0.082 4.608 4.527 -0.001 0.000 0.353 117 F C 0.459 176.287 175.800 0.047 0.000 1.192 117 F CA -0.458 57.555 58.000 0.021 0.000 1.317 117 F CB -0.440 38.549 39.000 -0.018 0.000 1.652 117 F HN -0.209 nan 8.300 nan 0.000 0.608 118 T N 0.174 114.678 114.554 -0.084 0.000 2.788 118 T HA 0.252 4.601 4.350 -0.002 0.000 0.287 118 T C -1.536 173.063 174.700 -0.168 0.000 1.007 118 T CA -1.554 60.501 62.100 -0.075 0.000 1.005 118 T CB 1.089 69.934 68.868 -0.037 0.000 1.012 118 T HN 0.063 nan 8.240 nan 0.000 0.530 119 P HA -0.065 nan 4.420 nan 0.000 0.216 119 P C 1.680 178.905 177.300 -0.125 0.000 1.153 119 P CA 1.629 64.665 63.100 -0.107 0.000 0.858 119 P CB -0.350 31.309 31.700 -0.068 0.000 0.789 120 A N -0.835 121.931 122.820 -0.089 0.000 1.902 120 A HA -0.141 4.178 4.320 -0.002 0.000 0.217 120 A C 2.340 179.883 177.584 -0.069 0.000 1.181 120 A CA 1.709 53.705 52.037 -0.068 0.000 0.623 120 A CB -1.618 17.357 19.000 -0.043 0.000 0.818 120 A HN 0.044 nan 8.150 nan 0.000 0.443 121 V N -0.640 119.216 119.914 -0.096 0.000 2.379 121 V HA -0.256 3.863 4.120 -0.002 0.000 0.245 121 V C 2.373 178.395 176.094 -0.121 0.000 1.044 121 V CA 2.135 64.383 62.300 -0.087 0.000 1.036 121 V CB -0.999 30.779 31.823 -0.074 0.000 0.664 121 V HN 0.861 nan 8.190 nan 0.000 0.453 122 H N 0.315 119.091 119.070 -0.491 0.000 2.319 122 H HA -0.224 4.331 4.556 -0.001 0.000 0.297 122 H C 2.238 177.476 175.328 -0.150 0.000 1.097 122 H CA 1.614 57.334 56.048 -0.546 0.000 1.285 122 H CB 0.090 29.422 29.762 -0.716 0.000 1.368 122 H HN 0.423 nan 8.280 nan 0.000 0.495 123 A N 0.021 122.832 122.820 -0.015 0.000 1.877 123 A HA -0.162 4.157 4.320 -0.002 0.000 0.216 123 A C 2.602 180.215 177.584 0.048 0.000 1.186 123 A CA 1.743 53.766 52.037 -0.025 0.000 0.620 123 A CB -0.768 18.185 19.000 -0.078 0.000 0.822 123 A HN 0.498 nan 8.150 nan 0.000 0.443 124 S N -0.181 115.545 115.700 0.042 0.000 2.368 124 S HA -0.084 4.385 4.470 -0.002 0.000 0.225 124 S C 1.841 176.524 174.600 0.139 0.000 1.030 124 S CA 1.398 59.639 58.200 0.068 0.000 0.999 124 S CB -0.456 62.765 63.200 0.035 0.000 0.844 124 S HN 0.482 nan 8.310 nan 0.000 0.459 125 L N 1.097 122.417 121.223 0.162 0.000 2.083 125 L HA -0.186 4.152 4.340 -0.002 0.000 0.209 125 L C 2.341 179.379 176.870 0.281 0.000 1.083 125 L CA 1.553 56.550 54.840 0.262 0.000 0.752 125 L CB -0.490 41.739 42.059 0.282 0.000 0.899 125 L HN 0.307 nan 8.230 nan 0.000 0.433 126 D N -0.213 120.331 120.400 0.239 0.000 2.117 126 D HA -0.196 4.442 4.640 -0.002 0.000 0.197 126 D C 2.167 178.544 176.300 0.129 0.000 0.987 126 D CA 1.265 55.385 54.000 0.200 0.000 0.829 126 D CB 0.199 41.127 40.800 0.213 0.000 0.961 126 D HN 0.125 nan 8.370 nan 0.000 0.460 127 K N -0.763 119.710 120.400 0.121 0.000 2.057 127 K HA -0.105 4.214 4.320 -0.002 0.000 0.206 127 K C 1.990 178.644 176.600 0.090 0.000 1.050 127 K CA 0.897 57.233 56.287 0.082 0.000 0.935 127 K CB -0.321 32.224 32.500 0.075 0.000 0.715 127 K HN 0.196 nan 8.250 nan 0.000 0.439 128 F N 2.021 121.978 119.950 0.012 0.000 2.095 128 F HA -0.188 4.337 4.527 -0.003 0.000 0.298 128 F C 1.698 177.487 175.800 -0.018 0.000 1.104 128 F CA 1.441 59.435 58.000 -0.010 0.000 1.232 128 F CB -0.292 38.703 39.000 -0.009 0.000 0.987 128 F HN -0.118 nan 8.300 nan 0.000 0.475 129 L N -0.013 121.112 121.223 -0.163 0.000 2.141 129 L HA -0.149 4.190 4.340 -0.002 0.000 0.209 129 L C 2.785 179.539 176.870 -0.194 0.000 1.094 129 L CA 1.008 55.700 54.840 -0.248 0.000 0.763 129 L CB -1.232 40.817 42.059 -0.017 0.000 0.908 129 L HN 0.280 nan 8.230 nan 0.000 0.437 130 A N -0.578 122.179 122.820 -0.105 0.000 1.933 130 A HA -0.163 4.156 4.320 -0.002 0.000 0.218 130 A C 2.501 179.995 177.584 -0.151 0.000 1.175 130 A CA 2.005 53.984 52.037 -0.096 0.000 0.628 130 A CB -0.431 18.542 19.000 -0.046 0.000 0.814 130 A HN 0.378 nan 8.150 nan 0.000 0.444 131 S N -0.572 115.022 115.700 -0.177 0.000 2.395 131 S HA -0.068 4.401 4.470 -0.002 0.000 0.225 131 S C 1.862 176.315 174.600 -0.245 0.000 1.027 131 S CA 1.141 59.235 58.200 -0.177 0.000 0.965 131 S CB -0.318 62.805 63.200 -0.128 0.000 0.812 131 S HN 0.328 nan 8.310 nan 0.000 0.482 132 V N 1.947 121.639 119.914 -0.369 0.000 2.295 132 V HA -0.165 3.954 4.120 -0.002 0.000 0.246 132 V C 2.426 178.347 176.094 -0.288 0.000 1.049 132 V CA 1.904 63.986 62.300 -0.363 0.000 1.024 132 V CB -0.910 30.612 31.823 -0.502 0.000 0.648 132 V HN 0.429 nan 8.190 nan 0.000 0.447 133 S N -0.490 115.052 115.700 -0.263 0.000 2.382 133 S HA -0.213 4.256 4.470 -0.002 0.000 0.228 133 S C 2.067 176.405 174.600 -0.438 0.000 1.027 133 S CA 1.948 59.953 58.200 -0.324 0.000 0.991 133 S CB -0.419 62.674 63.200 -0.179 0.000 0.823 133 S HN 0.682 nan 8.310 nan 0.000 0.469 134 T N 2.063 116.435 114.554 -0.303 0.000 2.746 134 T HA -0.054 4.295 4.350 -0.002 0.000 0.267 134 T C 1.957 176.501 174.700 -0.261 0.000 1.039 134 T CA 1.211 63.149 62.100 -0.270 0.000 1.142 134 T CB -0.397 68.363 68.868 -0.181 0.000 0.866 134 T HN 0.188 nan 8.240 nan 0.000 0.444 135 V N 1.688 121.466 119.914 -0.225 0.000 2.255 135 V HA -0.125 3.994 4.120 -0.002 0.000 0.247 135 V C 2.468 178.440 176.094 -0.204 0.000 1.051 135 V CA 1.517 63.711 62.300 -0.177 0.000 1.018 135 V CB -0.690 31.047 31.823 -0.144 0.000 0.641 135 V HN 0.457 nan 8.190 nan 0.000 0.445 136 L N -0.482 120.564 121.223 -0.296 0.000 2.353 136 L HA -0.143 4.196 4.340 -0.002 0.000 0.220 136 L C 2.159 178.833 176.870 -0.327 0.000 1.133 136 L CA 1.510 56.157 54.840 -0.320 0.000 0.798 136 L CB -0.521 41.266 42.059 -0.452 0.000 0.922 136 L HN 0.348 nan 8.230 nan 0.000 0.445 137 T N -2.027 112.241 114.554 -0.477 0.000 3.044 137 T HA 0.015 4.364 4.350 -0.002 0.000 0.260 137 T C 1.793 176.331 174.700 -0.271 0.000 1.019 137 T CA 0.680 62.416 62.100 -0.607 0.000 0.921 137 T CB 0.240 68.562 68.868 -0.910 0.000 1.053 137 T HN 0.437 nan 8.240 nan 0.000 0.533 138 S N 1.307 116.915 115.700 -0.153 0.000 2.447 138 S HA 0.026 4.495 4.470 -0.002 0.000 0.233 138 S C 1.484 176.081 174.600 -0.004 0.000 1.006 138 S CA 0.673 58.823 58.200 -0.083 0.000 0.957 138 S CB -0.249 62.903 63.200 -0.080 0.000 0.773 138 S HN 0.404 nan 8.310 nan 0.000 0.507 139 K N -0.520 119.909 120.400 0.049 0.000 2.399 139 K HA 0.273 4.591 4.320 -0.002 0.000 0.204 139 K C 0.426 177.055 176.600 0.049 0.000 1.023 139 K CA -0.251 56.054 56.287 0.030 0.000 1.127 139 K CB -0.011 32.470 32.500 -0.032 0.000 0.856 139 K HN 0.220 nan 8.250 nan 0.000 0.514 140 Y N 2.087 122.319 120.300 -0.113 0.000 2.207 140 Y HA -0.204 4.345 4.550 -0.002 0.000 0.287 140 Y C 1.061 176.937 175.900 -0.040 0.000 1.156 140 Y CA 1.071 59.118 58.100 -0.088 0.000 1.182 140 Y CB 0.052 38.470 38.460 -0.070 0.000 0.979 140 Y HN 0.122 nan 8.280 nan 0.000 0.521 141 R N 0.000 120.573 120.500 0.122 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 141 R CA 0.000 56.144 56.100 0.074 0.000 0.921 141 R CB 0.000 30.343 30.300 0.072 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535