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 1hba_1_C 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 0.000 176.104 176.094 0.017 0.000 1.182 1 V CA 0.000 62.303 62.300 0.004 0.000 1.235 1 V CB 0.000 31.823 31.823 -0.001 0.000 1.184 2 L N 4.521 125.762 121.223 0.031 0.000 2.410 2 L HA 0.476 4.810 4.340 -0.010 0.000 0.273 2 L C 1.023 177.908 176.870 0.025 0.000 1.144 2 L CA 0.420 55.286 54.840 0.043 0.000 0.863 2 L CB 1.323 43.428 42.059 0.077 0.000 1.140 2 L HN 0.825 nan 8.230 nan 0.000 0.463 3 S N 3.127 118.838 115.700 0.018 0.000 2.645 3 S HA 0.382 4.846 4.470 -0.010 0.000 0.266 3 S C -1.845 172.759 174.600 0.006 0.000 1.258 3 S CA -1.211 56.995 58.200 0.009 0.000 0.990 3 S CB 1.243 64.446 63.200 0.005 0.000 0.967 3 S HN 0.393 nan 8.310 nan 0.000 0.556 4 P HA 0.005 nan 4.420 nan 0.000 0.218 4 P C 1.444 178.741 177.300 -0.006 0.000 1.148 4 P CA 1.746 64.844 63.100 -0.002 0.000 0.822 4 P CB -0.228 31.470 31.700 -0.003 0.000 0.784 5 A N -0.101 122.717 122.820 -0.005 0.000 1.898 5 A HA -0.192 4.122 4.320 -0.010 0.000 0.216 5 A C 2.008 179.587 177.584 -0.009 0.000 1.181 5 A CA 1.828 53.861 52.037 -0.007 0.000 0.620 5 A CB -1.318 17.678 19.000 -0.007 0.000 0.819 5 A HN 0.077 nan 8.150 nan 0.000 0.442 6 D N 0.188 120.587 120.400 -0.003 0.000 2.104 6 D HA -0.151 4.483 4.640 -0.010 0.000 0.194 6 D C 1.881 178.168 176.300 -0.022 0.000 0.994 6 D CA 1.599 55.599 54.000 -0.000 0.000 0.830 6 D CB -0.341 40.473 40.800 0.022 0.000 0.959 6 D HN 0.517 nan 8.370 nan 0.000 0.452 7 K N 0.163 120.551 120.400 -0.020 0.000 2.103 7 K HA -0.082 4.232 4.320 -0.010 0.000 0.207 7 K C 2.199 178.765 176.600 -0.057 0.000 1.048 7 K CA 1.164 57.423 56.287 -0.046 0.000 0.930 7 K CB -0.202 32.283 32.500 -0.025 0.000 0.716 7 K HN 0.046 nan 8.250 nan 0.000 0.444 8 T N 1.342 115.876 114.554 -0.033 0.000 2.701 8 T HA -0.090 4.254 4.350 -0.010 0.000 0.263 8 T C 1.606 176.292 174.700 -0.023 0.000 1.040 8 T CA 1.253 63.339 62.100 -0.025 0.000 1.147 8 T CB -0.266 68.594 68.868 -0.014 0.000 0.865 8 T HN 0.195 nan 8.240 nan 0.000 0.426 9 N N 1.034 119.721 118.700 -0.021 0.000 2.061 9 N HA -0.096 4.638 4.740 -0.010 0.000 0.193 9 N C 1.991 177.492 175.510 -0.016 0.000 1.030 9 N CA 0.942 53.985 53.050 -0.011 0.000 0.856 9 N CB -0.870 37.612 38.487 -0.009 0.000 1.023 9 N HN 0.189 nan 8.380 nan 0.000 0.424 10 V N 1.650 121.521 119.914 -0.071 0.000 2.295 10 V HA -0.204 3.910 4.120 -0.010 0.000 0.246 10 V C 2.256 178.297 176.094 -0.089 0.000 1.049 10 V CA 1.502 63.708 62.300 -0.157 0.000 1.024 10 V CB -0.392 31.171 31.823 -0.434 0.000 0.648 10 V HN 0.320 nan 8.190 nan 0.000 0.447 11 K N -0.073 120.277 120.400 -0.083 0.000 2.103 11 K HA -0.169 4.145 4.320 -0.010 0.000 0.207 11 K C 2.248 178.877 176.600 0.049 0.000 1.048 11 K CA 1.481 57.760 56.287 -0.014 0.000 0.930 11 K CB -0.355 32.127 32.500 -0.030 0.000 0.716 11 K HN 0.509 nan 8.250 nan 0.000 0.444 12 A N 1.525 124.366 122.820 0.035 0.000 1.832 12 A HA -0.074 4.240 4.320 -0.010 0.000 0.214 12 A C 2.404 180.034 177.584 0.077 0.000 1.200 12 A CA 1.706 53.770 52.037 0.046 0.000 0.610 12 A CB -0.990 18.028 19.000 0.031 0.000 0.842 12 A HN 0.300 nan 8.150 nan 0.000 0.444 13 A N -1.488 121.391 122.820 0.098 0.000 1.884 13 A HA -0.279 4.035 4.320 -0.010 0.000 0.219 13 A C 2.190 179.872 177.584 0.163 0.000 1.197 13 A CA 1.737 53.859 52.037 0.142 0.000 0.637 13 A CB -1.174 17.939 19.000 0.188 0.000 0.827 13 A HN 0.836 nan 8.150 nan 0.000 0.450 14 W N 0.483 121.785 121.300 0.004 0.000 2.402 14 W HA -0.119 4.535 4.660 -0.009 0.000 0.286 14 W C 2.208 178.735 176.519 0.013 0.000 1.221 14 W CA 1.327 58.677 57.345 0.009 0.000 1.257 14 W CB -0.439 28.996 29.460 -0.042 0.000 1.120 14 W HN 0.432 nan 8.180 nan 0.000 0.551 15 G N 1.142 110.003 108.800 0.102 0.000 2.476 15 G HA2 -0.311 3.644 3.960 -0.010 0.000 0.218 15 G HA3 -0.311 3.644 3.960 -0.010 0.000 0.218 15 G C 1.535 176.408 174.900 -0.043 0.000 1.164 15 G CA 1.017 46.134 45.100 0.027 0.000 0.768 15 G HN 0.066 nan 8.290 nan 0.000 0.560 16 K N 0.428 120.809 120.400 -0.031 0.000 2.211 16 K HA 0.066 4.380 4.320 -0.010 0.000 0.203 16 K C 2.540 179.101 176.600 -0.065 0.000 1.050 16 K CA 0.381 56.654 56.287 -0.023 0.000 0.945 16 K CB -0.881 31.632 32.500 0.022 0.000 0.732 16 K HN 0.302 nan 8.250 nan 0.000 0.451 17 V N 0.988 120.781 119.914 -0.202 0.000 2.332 17 V HA -0.222 3.892 4.120 -0.010 0.000 0.248 17 V C 1.897 177.788 176.094 -0.338 0.000 1.055 17 V CA 1.858 63.948 62.300 -0.350 0.000 1.038 17 V CB -1.280 30.034 31.823 -0.848 0.000 0.651 17 V HN 0.569 nan 8.190 nan 0.000 0.450 18 G N 0.258 108.858 108.800 -0.334 0.000 2.684 18 G HA2 -0.403 3.551 3.960 -0.010 0.000 0.332 18 G HA3 -0.403 3.551 3.960 -0.010 0.000 0.332 18 G C 1.186 175.905 174.900 -0.301 0.000 1.306 18 G CA 1.004 45.956 45.100 -0.247 0.000 1.002 18 G HN 1.205 nan 8.290 nan 0.000 0.545 19 A N -0.885 121.737 122.820 -0.331 0.000 2.225 19 A HA 0.085 4.400 4.320 -0.010 0.000 0.215 19 A C 1.734 179.015 177.584 -0.505 0.000 1.164 19 A CA 2.028 53.836 52.037 -0.382 0.000 0.710 19 A CB -0.529 18.238 19.000 -0.389 0.000 0.780 19 A HN 0.725 nan 8.150 nan 0.000 0.473 20 H N -1.352 117.447 119.070 -0.451 0.000 2.575 20 H HA 0.288 4.838 4.556 -0.010 0.000 0.267 20 H C 2.299 177.112 175.328 -0.858 0.000 0.966 20 H CA 0.591 56.222 56.048 -0.694 0.000 1.165 20 H CB -0.113 28.989 29.762 -1.100 0.000 1.433 20 H HN 0.538 nan 8.280 nan 0.000 0.544 21 A N 1.350 123.845 122.820 -0.542 0.000 1.915 21 A HA -0.210 4.104 4.320 -0.010 0.000 0.220 21 A C 2.757 180.250 177.584 -0.152 0.000 1.198 21 A CA 1.967 53.774 52.037 -0.383 0.000 0.647 21 A CB -1.240 17.636 19.000 -0.208 0.000 0.825 21 A HN 0.469 nan 8.150 nan 0.000 0.456 22 G N -0.638 108.090 108.800 -0.121 0.000 2.422 22 G HA2 -0.178 3.776 3.960 -0.010 0.000 0.218 22 G HA3 -0.178 3.776 3.960 -0.010 0.000 0.218 22 G C 1.392 176.273 174.900 -0.031 0.000 1.146 22 G CA 1.032 46.107 45.100 -0.041 0.000 0.769 22 G HN 0.724 nan 8.290 nan 0.000 0.547 23 E N -0.346 119.802 120.200 -0.086 0.000 2.107 23 E HA -0.076 4.268 4.350 -0.010 0.000 0.191 23 E C 2.176 178.840 176.600 0.106 0.000 0.982 23 E CA 0.742 57.136 56.400 -0.010 0.000 0.809 23 E CB -0.202 29.489 29.700 -0.015 0.000 0.756 23 E HN 0.469 nan 8.360 nan 0.000 0.459 24 Y N 1.000 121.226 120.300 -0.124 0.000 2.293 24 Y HA -0.001 4.543 4.550 -0.010 0.000 0.291 24 Y C 2.538 178.419 175.900 -0.032 0.000 1.137 24 Y CA 0.799 58.816 58.100 -0.139 0.000 1.202 24 Y CB -1.302 37.041 38.460 -0.195 0.000 0.990 24 Y HN 0.075 nan 8.280 nan 0.000 0.537 25 G N -0.005 108.884 108.800 0.149 0.000 2.480 25 G HA2 -0.234 3.720 3.960 -0.010 0.000 0.216 25 G HA3 -0.234 3.720 3.960 -0.010 0.000 0.216 25 G C 1.992 176.926 174.900 0.057 0.000 1.200 25 G CA 1.493 46.657 45.100 0.106 0.000 0.782 25 G HN 0.444 nan 8.290 nan 0.000 0.554 26 A N 0.406 123.259 122.820 0.054 0.000 1.933 26 A HA -0.021 4.293 4.320 -0.010 0.000 0.218 26 A C 2.177 179.778 177.584 0.029 0.000 1.175 26 A CA 2.049 54.112 52.037 0.042 0.000 0.628 26 A CB -0.422 18.601 19.000 0.038 0.000 0.814 26 A HN 0.516 nan 8.150 nan 0.000 0.444 27 E N -0.160 120.072 120.200 0.052 0.000 2.107 27 E HA -0.067 4.277 4.350 -0.010 0.000 0.191 27 E C 2.133 178.737 176.600 0.007 0.000 0.982 27 E CA 0.846 57.276 56.400 0.050 0.000 0.809 27 E CB -0.230 29.524 29.700 0.089 0.000 0.756 27 E HN 0.527 nan 8.360 nan 0.000 0.459 28 A N 1.288 124.108 122.820 -0.001 0.000 1.902 28 A HA -0.163 4.151 4.320 -0.010 0.000 0.217 28 A C 2.202 179.713 177.584 -0.121 0.000 1.181 28 A CA 1.109 53.123 52.037 -0.039 0.000 0.623 28 A CB -0.686 18.310 19.000 -0.006 0.000 0.818 28 A HN 0.303 nan 8.150 nan 0.000 0.443 29 L N -0.828 120.296 121.223 -0.164 0.000 1.989 29 L HA -0.245 4.089 4.340 -0.010 0.000 0.211 29 L C 2.745 179.322 176.870 -0.489 0.000 1.071 29 L CA 2.057 56.644 54.840 -0.422 0.000 0.749 29 L CB -0.578 41.315 42.059 -0.275 0.000 0.890 29 L HN 0.652 nan 8.230 nan 0.000 0.431 30 E N 0.473 120.591 120.200 -0.136 0.000 2.085 30 E HA -0.260 4.084 4.350 -0.010 0.000 0.194 30 E C 2.280 178.885 176.600 0.008 0.000 0.994 30 E CA 1.348 57.768 56.400 0.033 0.000 0.801 30 E CB 0.067 29.811 29.700 0.073 0.000 0.743 30 E HN 0.406 nan 8.360 nan 0.000 0.453 31 R N -0.124 120.354 120.500 -0.036 0.000 2.115 31 R HA -0.047 4.287 4.340 -0.010 0.000 0.226 31 R C 2.516 178.806 176.300 -0.016 0.000 1.100 31 R CA 1.334 57.421 56.100 -0.021 0.000 0.980 31 R CB -0.323 29.960 30.300 -0.029 0.000 0.875 31 R HN 0.341 nan 8.270 nan 0.000 0.445 32 M N 0.287 119.840 119.600 -0.079 0.000 2.099 32 M HA -0.132 4.342 4.480 -0.010 0.000 0.262 32 M C 1.309 177.645 176.300 0.061 0.000 1.067 32 M CA 1.772 57.080 55.300 0.014 0.000 1.124 32 M CB 0.000 32.483 32.600 -0.196 0.000 1.353 32 M HN 0.013 nan 8.290 nan 0.000 0.410 33 F N 0.684 120.671 119.950 0.062 0.000 2.161 33 F HA -0.191 4.330 4.527 -0.010 0.000 0.300 33 F C 2.137 177.953 175.800 0.027 0.000 1.089 33 F CA 1.204 59.225 58.000 0.034 0.000 1.282 33 F CB -1.041 37.945 39.000 -0.024 0.000 1.010 33 F HN 0.171 nan 8.300 nan 0.000 0.485 34 L N -1.533 119.788 121.223 0.163 0.000 2.127 34 L HA -0.120 4.215 4.340 -0.010 0.000 0.203 34 L C 2.388 179.228 176.870 -0.051 0.000 1.080 34 L CA 1.048 55.924 54.840 0.059 0.000 0.768 34 L CB -0.619 41.465 42.059 0.042 0.000 0.924 34 L HN 0.019 nan 8.230 nan 0.000 0.444 35 S N -0.587 115.007 115.700 -0.176 0.000 2.395 35 S HA 0.026 4.490 4.470 -0.010 0.000 0.225 35 S C 0.343 174.524 174.600 -0.698 0.000 1.027 35 S CA 0.828 58.702 58.200 -0.544 0.000 0.965 35 S CB 0.036 62.697 63.200 -0.898 0.000 0.812 35 S HN 0.197 nan 8.310 nan 0.000 0.482 36 F N 1.378 121.375 119.950 0.078 0.000 2.550 36 F HA 0.381 4.916 4.527 0.014 0.000 0.348 36 F C -2.052 173.822 175.800 0.124 0.000 1.219 36 F CA -2.448 55.604 58.000 0.086 0.000 1.203 36 F CB 0.984 40.028 39.000 0.074 0.000 1.436 36 F HN -0.026 nan 8.300 nan 0.000 0.541 37 P HA -0.176 nan 4.420 nan 0.000 0.223 37 P C 1.588 179.004 177.300 0.193 0.000 1.144 37 P CA 1.530 64.741 63.100 0.185 0.000 0.783 37 P CB -0.178 31.587 31.700 0.107 0.000 0.771 38 T N -2.848 111.827 114.554 0.203 0.000 2.962 38 T HA -0.120 4.224 4.350 -0.010 0.000 0.270 38 T C 1.712 176.550 174.700 0.231 0.000 1.088 38 T CA 1.860 64.063 62.100 0.172 0.000 1.127 38 T CB -1.733 67.226 68.868 0.152 0.000 0.883 38 T HN 0.256 nan 8.240 nan 0.000 0.493 39 T N -0.087 114.663 114.554 0.326 0.000 3.007 39 T HA 0.064 4.408 4.350 -0.010 0.000 0.270 39 T C 1.757 176.799 174.700 0.570 0.000 1.107 39 T CA 0.551 62.923 62.100 0.452 0.000 1.118 39 T CB -0.450 68.637 68.868 0.366 0.000 0.889 39 T HN 0.456 nan 8.240 nan 0.000 0.506 40 K N 1.356 121.992 120.400 0.394 0.000 2.362 40 K HA -0.040 4.274 4.320 -0.010 0.000 0.200 40 K C 2.586 179.282 176.600 0.160 0.000 1.046 40 K CA 1.423 57.842 56.287 0.219 0.000 0.952 40 K CB -0.422 32.091 32.500 0.022 0.000 0.753 40 K HN 0.684 nan 8.250 nan 0.000 0.466 41 T N -1.638 112.964 114.554 0.079 0.000 2.929 41 T HA -0.169 4.175 4.350 -0.010 0.000 0.271 41 T C 1.503 176.049 174.700 -0.257 0.000 1.085 41 T CA 0.965 62.983 62.100 -0.137 0.000 1.125 41 T CB -0.325 68.393 68.868 -0.251 0.000 0.874 41 T HN 0.211 nan 8.240 nan 0.000 0.494 42 Y N -0.052 120.274 120.300 0.044 0.000 2.511 42 Y HA 0.418 4.958 4.550 -0.016 0.000 0.279 42 Y C 0.484 176.110 175.900 -0.457 0.000 1.157 42 Y CA -0.747 57.221 58.100 -0.220 0.000 1.300 42 Y CB 0.110 38.346 38.460 -0.372 0.000 1.052 42 Y HN 0.245 nan 8.280 nan 0.000 0.529 43 F N 0.207 120.155 119.950 -0.002 0.000 2.761 43 F HA 0.344 4.862 4.527 -0.015 0.000 0.367 43 F C -1.791 173.966 175.800 -0.073 0.000 1.386 43 F CA -2.268 55.603 58.000 -0.215 0.000 1.177 43 F CB 0.497 39.112 39.000 -0.641 0.000 1.092 43 F HN -0.121 nan 8.300 nan 0.000 0.517 44 P HA -0.185 nan 4.420 nan 0.000 0.223 44 P C 1.079 178.521 177.300 0.237 0.000 1.151 44 P CA 1.575 64.777 63.100 0.170 0.000 0.787 44 P CB -0.116 31.646 31.700 0.103 0.000 0.788 45 H N -2.964 116.197 119.070 0.152 0.000 2.539 45 H HA 0.222 4.771 4.556 -0.011 0.000 0.267 45 H C 0.270 175.763 175.328 0.275 0.000 0.982 45 H CA -0.669 55.486 56.048 0.179 0.000 1.146 45 H CB -0.961 28.907 29.762 0.175 0.000 1.382 45 H HN 0.028 nan 8.280 nan 0.000 0.577 46 F N 1.811 121.597 119.950 -0.272 0.000 2.403 46 F HA 0.264 4.788 4.527 -0.005 0.000 0.326 46 F C 0.418 176.130 175.800 -0.147 0.000 1.081 46 F CA -1.468 56.385 58.000 -0.245 0.000 1.041 46 F CB 1.265 40.100 39.000 -0.274 0.000 1.234 46 F HN -0.039 nan 8.300 nan 0.000 0.503 47 D N 2.119 122.528 120.400 0.014 0.000 2.359 47 D HA 0.228 4.862 4.640 -0.010 0.000 0.230 47 D C 0.057 176.346 176.300 -0.017 0.000 1.118 47 D CA 0.049 54.039 54.000 -0.016 0.000 0.844 47 D CB 0.468 41.245 40.800 -0.039 0.000 1.059 47 D HN 0.455 nan 8.370 nan 0.000 0.493 48 L N 2.695 123.876 121.223 -0.069 0.000 2.685 48 L HA 0.133 4.467 4.340 -0.010 0.000 0.233 48 L C 0.868 177.709 176.870 -0.048 0.000 1.173 48 L CA -0.336 54.417 54.840 -0.145 0.000 0.961 48 L CB -0.462 41.370 42.059 -0.378 0.000 1.217 48 L HN 0.286 nan 8.230 nan 0.000 0.478 49 S N -2.074 113.620 115.700 -0.010 0.000 2.600 49 S HA 0.053 4.517 4.470 -0.010 0.000 0.265 49 S C 0.009 174.642 174.600 0.056 0.000 1.325 49 S CA -0.547 57.673 58.200 0.033 0.000 1.002 49 S CB 0.548 63.767 63.200 0.032 0.000 0.921 49 S HN 0.313 nan 8.310 nan 0.000 0.554 50 H N 0.352 119.440 119.070 0.031 0.000 3.004 50 H HA 0.385 4.935 4.556 -0.010 0.000 0.316 50 H C 1.502 176.853 175.328 0.038 0.000 1.014 50 H CA 1.442 57.515 56.048 0.042 0.000 1.454 50 H CB -0.393 29.389 29.762 0.033 0.000 1.472 50 H HN 1.161 nan 8.280 nan 0.000 0.571 51 G N 3.894 112.387 108.800 -0.512 0.000 2.221 51 G HA2 -0.294 3.661 3.960 -0.010 0.000 0.265 51 G HA3 -0.294 3.661 3.960 -0.010 0.000 0.265 51 G C 0.034 174.882 174.900 -0.086 0.000 1.041 51 G CA 0.335 45.269 45.100 -0.277 0.000 0.807 51 G HN 0.831 nan 8.290 nan 0.000 0.502 52 S N -0.740 114.923 115.700 -0.062 0.000 2.572 52 S HA 0.609 5.073 4.470 -0.010 0.000 0.279 52 S C 1.639 176.222 174.600 -0.029 0.000 1.341 52 S CA 0.306 58.488 58.200 -0.031 0.000 1.043 52 S CB 1.914 65.101 63.200 -0.020 0.000 0.887 52 S HN 1.543 nan 8.310 nan 0.000 0.516 53 A N 1.024 123.820 122.820 -0.041 0.000 2.067 53 A HA -0.040 4.275 4.320 -0.010 0.000 0.217 53 A C 2.160 179.710 177.584 -0.056 0.000 1.156 53 A CA 0.690 52.704 52.037 -0.037 0.000 0.683 53 A CB -0.541 18.435 19.000 -0.040 0.000 0.808 53 A HN 0.868 nan 8.150 nan 0.000 0.455 54 Q N -0.553 119.174 119.800 -0.121 0.000 2.049 54 Q HA -0.091 4.243 4.340 -0.010 0.000 0.198 54 Q C 2.128 178.142 176.000 0.023 0.000 0.971 54 Q CA 1.604 57.232 55.803 -0.292 0.000 0.833 54 Q CB -0.225 28.088 28.738 -0.709 0.000 0.896 54 Q HN 0.488 nan 8.270 nan 0.000 0.434 55 V N 1.316 121.317 119.914 0.144 0.000 2.295 55 V HA -0.272 3.842 4.120 -0.010 0.000 0.246 55 V C 2.114 178.324 176.094 0.193 0.000 1.049 55 V CA 1.743 64.211 62.300 0.280 0.000 1.024 55 V CB -0.455 31.491 31.823 0.205 0.000 0.648 55 V HN 0.290 nan 8.190 nan 0.000 0.447 56 K N 0.193 120.646 120.400 0.088 0.000 2.001 56 K HA -0.181 4.133 4.320 -0.010 0.000 0.214 56 K C 2.256 178.906 176.600 0.083 0.000 1.050 56 K CA 1.769 58.091 56.287 0.057 0.000 0.934 56 K CB -0.843 31.668 32.500 0.018 0.000 0.718 56 K HN 0.552 nan 8.250 nan 0.000 0.443 57 G N 0.065 108.916 108.800 0.085 0.000 2.442 57 G HA2 -0.309 3.645 3.960 -0.010 0.000 0.219 57 G HA3 -0.309 3.645 3.960 -0.010 0.000 0.219 57 G C 1.304 176.308 174.900 0.173 0.000 1.141 57 G CA 1.373 46.531 45.100 0.097 0.000 0.763 57 G HN 0.385 nan 8.290 nan 0.000 0.554 58 H N 0.666 119.846 119.070 0.183 0.000 2.389 58 H HA 0.044 4.593 4.556 -0.012 0.000 0.299 58 H C 2.660 178.098 175.328 0.183 0.000 1.081 58 H CA 1.681 57.892 56.048 0.271 0.000 1.345 58 H CB -0.471 29.595 29.762 0.507 0.000 1.393 58 H HN 0.225 nan 8.280 nan 0.000 0.520 59 G N 0.716 109.566 108.800 0.083 0.000 2.440 59 G HA2 -0.290 3.664 3.960 -0.010 0.000 0.218 59 G HA3 -0.290 3.664 3.960 -0.010 0.000 0.218 59 G C 1.755 176.658 174.900 0.006 0.000 1.154 59 G CA 0.690 45.801 45.100 0.017 0.000 0.767 59 G HN 0.334 nan 8.290 nan 0.000 0.552 60 K N 0.557 120.973 120.400 0.027 0.000 2.009 60 K HA -0.133 4.181 4.320 -0.010 0.000 0.210 60 K C 2.584 179.202 176.600 0.030 0.000 1.049 60 K CA 1.659 57.965 56.287 0.031 0.000 0.929 60 K CB -0.258 32.263 32.500 0.035 0.000 0.714 60 K HN 0.170 nan 8.250 nan 0.000 0.440 61 K N 0.174 120.581 120.400 0.012 0.000 2.034 61 K HA -0.171 4.143 4.320 -0.010 0.000 0.214 61 K C 2.082 178.674 176.600 -0.013 0.000 1.051 61 K CA 1.884 58.178 56.287 0.012 0.000 0.931 61 K CB -0.338 32.179 32.500 0.029 0.000 0.715 61 K HN -0.027 nan 8.250 nan 0.000 0.446 62 V N 0.931 120.782 119.914 -0.105 0.000 2.255 62 V HA -0.303 3.811 4.120 -0.010 0.000 0.247 62 V C 2.274 178.399 176.094 0.052 0.000 1.051 62 V CA 2.110 64.378 62.300 -0.053 0.000 1.018 62 V CB -0.862 30.888 31.823 -0.122 0.000 0.641 62 V HN 0.457 nan 8.190 nan 0.000 0.445 63 A N 0.007 122.889 122.820 0.103 0.000 1.908 63 A HA -0.297 4.017 4.320 -0.010 0.000 0.218 63 A C 1.975 179.711 177.584 0.253 0.000 1.181 63 A CA 2.257 54.445 52.037 0.252 0.000 0.627 63 A CB -0.751 18.372 19.000 0.205 0.000 0.818 63 A HN 0.561 nan 8.150 nan 0.000 0.445 64 D N -0.017 120.474 120.400 0.152 0.000 2.123 64 D HA -0.065 4.569 4.640 -0.010 0.000 0.196 64 D C 2.215 178.579 176.300 0.107 0.000 0.992 64 D CA 1.591 55.671 54.000 0.133 0.000 0.833 64 D CB -0.480 40.374 40.800 0.090 0.000 0.954 64 D HN 0.445 nan 8.370 nan 0.000 0.455 65 A N 0.579 123.443 122.820 0.073 0.000 1.933 65 A HA -0.103 4.211 4.320 -0.010 0.000 0.218 65 A C 2.376 179.963 177.584 0.005 0.000 1.175 65 A CA 0.802 52.862 52.037 0.039 0.000 0.628 65 A CB -0.696 18.325 19.000 0.035 0.000 0.814 65 A HN 0.204 nan 8.150 nan 0.000 0.444 66 L N -0.728 120.480 121.223 -0.025 0.000 2.046 66 L HA -0.170 4.164 4.340 -0.010 0.000 0.208 66 L C 2.802 179.508 176.870 -0.274 0.000 1.077 66 L CA 1.823 56.550 54.840 -0.188 0.000 0.747 66 L CB -1.069 40.792 42.059 -0.330 0.000 0.896 66 L HN 0.362 nan 8.230 nan 0.000 0.432 67 T N -0.583 113.927 114.554 -0.073 0.000 2.674 67 T HA -0.212 4.133 4.350 -0.010 0.000 0.265 67 T C 1.689 176.430 174.700 0.068 0.000 1.039 67 T CA 1.882 64.026 62.100 0.073 0.000 1.150 67 T CB -0.384 68.695 68.868 0.352 0.000 0.864 67 T HN 0.284 nan 8.240 nan 0.000 0.427 68 N N 1.412 120.173 118.700 0.101 0.000 2.149 68 N HA -0.067 4.667 4.740 -0.010 0.000 0.188 68 N C 1.787 177.419 175.510 0.203 0.000 1.019 68 N CA 1.473 54.618 53.050 0.158 0.000 0.857 68 N CB -0.389 38.147 38.487 0.081 0.000 0.997 68 N HN 0.382 nan 8.380 nan 0.000 0.426 69 A N -0.438 122.447 122.820 0.107 0.000 1.968 69 A HA 0.027 4.341 4.320 -0.010 0.000 0.217 69 A C 2.341 180.057 177.584 0.220 0.000 1.169 69 A CA 1.173 53.301 52.037 0.151 0.000 0.638 69 A CB -0.539 18.505 19.000 0.073 0.000 0.812 69 A HN 0.175 nan 8.150 nan 0.000 0.446 70 V N -0.143 119.816 119.914 0.075 0.000 2.379 70 V HA -0.186 3.928 4.120 -0.010 0.000 0.245 70 V C 3.027 179.096 176.094 -0.041 0.000 1.044 70 V CA 1.701 63.925 62.300 -0.126 0.000 1.036 70 V CB -1.133 30.478 31.823 -0.354 0.000 0.664 70 V HN 0.577 nan 8.190 nan 0.000 0.453 71 A N -0.326 122.503 122.820 0.014 0.000 1.940 71 A HA -0.210 4.104 4.320 -0.010 0.000 0.219 71 A C 1.517 178.953 177.584 -0.245 0.000 1.176 71 A CA 1.875 53.873 52.037 -0.066 0.000 0.631 71 A CB -0.549 18.454 19.000 0.006 0.000 0.814 71 A HN 0.749 nan 8.150 nan 0.000 0.446 72 H N -2.013 117.069 119.070 0.020 0.000 2.502 72 H HA 0.349 4.899 4.556 -0.010 0.000 0.268 72 H C 0.968 176.319 175.328 0.038 0.000 1.177 72 H CA -0.039 56.023 56.048 0.024 0.000 0.961 72 H CB 0.206 29.981 29.762 0.022 0.000 1.737 72 H HN 0.106 nan 8.280 nan 0.000 0.569 73 V N 0.256 120.233 119.914 0.105 0.000 2.546 73 V HA -0.253 3.861 4.120 -0.010 0.000 0.254 73 V C 1.278 177.428 176.094 0.094 0.000 1.076 73 V CA 2.210 64.581 62.300 0.118 0.000 1.087 73 V CB 0.047 31.893 31.823 0.038 0.000 0.674 73 V HN 0.608 nan 8.190 nan 0.000 0.470 74 D N -0.834 119.606 120.400 0.066 0.000 2.323 74 D HA -0.034 4.600 4.640 -0.010 0.000 0.209 74 D C 0.806 177.141 176.300 0.058 0.000 0.973 74 D CA 1.021 55.050 54.000 0.049 0.000 0.874 74 D CB 0.222 41.039 40.800 0.028 0.000 0.930 74 D HN 0.526 nan 8.370 nan 0.000 0.521 75 D N -0.439 120.014 120.400 0.088 0.000 2.819 75 D HA 0.151 4.785 4.640 -0.010 0.000 0.326 75 D C 1.623 177.959 176.300 0.060 0.000 1.408 75 D CA -0.108 53.938 54.000 0.076 0.000 0.811 75 D CB 0.169 41.035 40.800 0.110 0.000 1.148 75 D HN -0.158 nan 8.370 nan 0.000 0.457 76 M N 0.448 120.078 119.600 0.051 0.000 2.088 76 M HA -0.128 4.346 4.480 -0.010 0.000 0.256 76 M C -0.724 175.562 176.300 -0.023 0.000 1.071 76 M CA 1.988 57.296 55.300 0.014 0.000 1.097 76 M CB -1.387 31.209 32.600 -0.007 0.000 1.315 76 M HN 0.116 nan 8.290 nan 0.000 0.406 77 P HA -0.154 nan 4.420 nan 0.000 0.217 77 P C 0.505 177.789 177.300 -0.026 0.000 1.151 77 P CA 1.704 64.785 63.100 -0.032 0.000 0.849 77 P CB -0.339 31.346 31.700 -0.024 0.000 0.787 78 N N -0.964 117.726 118.700 -0.018 0.000 2.305 78 N HA 0.036 4.770 4.740 -0.010 0.000 0.179 78 N C 1.827 177.300 175.510 -0.061 0.000 1.019 78 N CA 0.865 53.901 53.050 -0.024 0.000 0.869 78 N CB -0.532 37.951 38.487 -0.005 0.000 1.000 78 N HN -0.022 nan 8.380 nan 0.000 0.431 79 A N 0.279 123.044 122.820 -0.092 0.000 2.015 79 A HA 0.019 4.333 4.320 -0.010 0.000 0.219 79 A C 1.441 178.947 177.584 -0.131 0.000 1.163 79 A CA 0.991 52.901 52.037 -0.212 0.000 0.646 79 A CB -0.277 18.544 19.000 -0.299 0.000 0.806 79 A HN 0.234 nan 8.150 nan 0.000 0.448 80 L N 0.143 121.322 121.223 -0.073 0.000 2.910 80 L HA 0.072 4.406 4.340 -0.010 0.000 0.252 80 L C 2.178 179.036 176.870 -0.020 0.000 1.195 80 L CA 0.537 55.350 54.840 -0.046 0.000 1.003 80 L CB 0.136 42.159 42.059 -0.059 0.000 1.328 80 L HN 0.501 nan 8.230 nan 0.000 0.540 81 S N 0.854 116.543 115.700 -0.017 0.000 2.359 81 S HA -0.242 4.222 4.470 -0.010 0.000 0.224 81 S C 2.157 176.776 174.600 0.032 0.000 1.035 81 S CA 1.223 59.427 58.200 0.005 0.000 1.018 81 S CB -0.160 63.043 63.200 0.004 0.000 0.876 81 S HN 0.388 nan 8.310 nan 0.000 0.448 82 A N 1.182 124.021 122.820 0.032 0.000 1.972 82 A HA 0.148 4.462 4.320 -0.010 0.000 0.219 82 A C 2.243 179.878 177.584 0.085 0.000 1.169 82 A CA 1.405 53.474 52.037 0.053 0.000 0.635 82 A CB -0.770 18.254 19.000 0.041 0.000 0.810 82 A HN 0.508 nan 8.150 nan 0.000 0.446 83 L N -0.040 121.237 121.223 0.089 0.000 2.109 83 L HA -0.090 4.244 4.340 -0.010 0.000 0.207 83 L C 2.746 179.742 176.870 0.211 0.000 1.086 83 L CA 1.959 56.897 54.840 0.164 0.000 0.760 83 L CB -0.247 41.887 42.059 0.124 0.000 0.910 83 L HN 0.364 nan 8.230 nan 0.000 0.437 84 S N -0.937 114.825 115.700 0.103 0.000 2.402 84 S HA -0.152 4.312 4.470 -0.010 0.000 0.229 84 S C 1.503 176.156 174.600 0.089 0.000 1.021 84 S CA 1.032 59.279 58.200 0.078 0.000 0.974 84 S CB -0.352 62.856 63.200 0.013 0.000 0.800 84 S HN 0.412 nan 8.310 nan 0.000 0.484 85 D N 1.713 122.175 120.400 0.102 0.000 2.081 85 D HA -0.059 4.575 4.640 -0.010 0.000 0.194 85 D C 1.999 178.364 176.300 0.109 0.000 0.986 85 D CA 0.817 54.910 54.000 0.154 0.000 0.837 85 D CB -0.717 40.186 40.800 0.171 0.000 0.985 85 D HN 0.231 nan 8.370 nan 0.000 0.448 86 L N 0.721 122.008 121.223 0.108 0.000 1.991 86 L HA -0.286 4.048 4.340 -0.010 0.000 0.221 86 L C 2.165 179.010 176.870 -0.041 0.000 1.079 86 L CA 2.102 56.964 54.840 0.038 0.000 0.778 86 L CB -0.853 41.226 42.059 0.032 0.000 0.893 86 L HN 0.135 nan 8.230 nan 0.000 0.437 87 H N -0.588 118.505 119.070 0.038 0.000 2.321 87 H HA -0.022 4.528 4.556 -0.010 0.000 0.300 87 H C 2.151 177.405 175.328 -0.123 0.000 1.087 87 H CA 1.774 57.861 56.048 0.066 0.000 1.319 87 H CB -0.506 29.408 29.762 0.253 0.000 1.379 87 H HN 0.560 nan 8.280 nan 0.000 0.501 88 A N 0.150 122.896 122.820 -0.123 0.000 1.929 88 A HA -0.139 4.176 4.320 -0.010 0.000 0.216 88 A C 1.464 178.634 177.584 -0.690 0.000 1.176 88 A CA 1.536 53.210 52.037 -0.604 0.000 0.628 88 A CB -0.161 18.522 19.000 -0.530 0.000 0.816 88 A HN 0.489 nan 8.150 nan 0.000 0.444 89 H N -1.914 117.082 119.070 -0.123 0.000 2.654 89 H HA 0.192 4.744 4.556 -0.007 0.000 0.264 89 H C 1.714 176.981 175.328 -0.101 0.000 0.954 89 H CA 1.159 57.144 56.048 -0.106 0.000 1.199 89 H CB 0.459 30.187 29.762 -0.056 0.000 1.446 89 H HN 0.590 nan 8.280 nan 0.000 0.516 90 K N 0.795 121.176 120.400 -0.032 0.000 2.378 90 K HA 0.126 4.441 4.320 -0.010 0.000 0.222 90 K C 1.893 178.436 176.600 -0.095 0.000 1.178 90 K CA 0.013 56.269 56.287 -0.051 0.000 0.827 90 K CB 0.283 32.757 32.500 -0.044 0.000 1.412 90 K HN -0.043 nan 8.250 nan 0.000 0.443 91 L N 1.127 122.266 121.223 -0.139 0.000 1.989 91 L HA -0.044 4.290 4.340 -0.010 0.000 0.211 91 L C 0.707 177.534 176.870 -0.071 0.000 1.071 91 L CA 1.275 56.029 54.840 -0.144 0.000 0.749 91 L CB -0.552 41.330 42.059 -0.295 0.000 0.890 91 L HN 0.333 nan 8.230 nan 0.000 0.431 92 R N -0.611 119.813 120.500 -0.127 0.000 3.416 92 R HA -0.138 4.196 4.340 -0.010 0.000 0.263 92 R C -0.523 175.829 176.300 0.087 0.000 1.053 92 R CA -0.116 55.880 56.100 -0.173 0.000 0.705 92 R CB -2.160 28.047 30.300 -0.156 0.000 1.124 92 R HN 0.145 nan 8.270 nan 0.000 0.444 93 V N 0.939 120.943 119.914 0.151 0.000 2.740 93 V HA -0.024 4.090 4.120 -0.010 0.000 0.303 93 V C 1.241 177.502 176.094 0.277 0.000 1.054 93 V CA 0.017 62.287 62.300 -0.050 0.000 1.106 93 V CB 1.025 32.645 31.823 -0.339 0.000 0.957 93 V HN 0.183 nan 8.190 nan 0.000 0.486 94 D N 5.513 126.052 120.400 0.231 0.000 2.425 94 D HA 0.080 4.714 4.640 -0.010 0.000 0.247 94 D C -1.579 174.861 176.300 0.233 0.000 1.147 94 D CA -1.375 52.786 54.000 0.269 0.000 0.879 94 D CB 1.911 42.859 40.800 0.246 0.000 1.179 94 D HN 0.250 nan 8.370 nan 0.000 0.456 95 P HA -0.211 nan 4.420 nan 0.000 0.218 95 P C 1.528 178.934 177.300 0.176 0.000 1.152 95 P CA 1.202 64.390 63.100 0.146 0.000 0.857 95 P CB 0.083 31.732 31.700 -0.085 0.000 0.787 96 V N -2.448 117.521 119.914 0.091 0.000 2.594 96 V HA -0.254 3.861 4.120 -0.010 0.000 0.253 96 V C 1.510 177.605 176.094 0.003 0.000 1.069 96 V CA 2.164 64.485 62.300 0.035 0.000 1.082 96 V CB -1.860 29.970 31.823 0.012 0.000 0.680 96 V HN 0.064 nan 8.190 nan 0.000 0.469 97 N N 0.225 118.920 118.700 -0.007 0.000 2.381 97 N HA 0.028 4.762 4.740 -0.010 0.000 0.182 97 N C 1.392 176.766 175.510 -0.226 0.000 1.025 97 N CA 1.506 54.468 53.050 -0.146 0.000 0.888 97 N CB -0.422 37.934 38.487 -0.220 0.000 0.965 97 N HN 0.571 nan 8.380 nan 0.000 0.438 98 F N 1.430 121.307 119.950 -0.121 0.000 2.234 98 F HA -0.032 4.478 4.527 -0.029 0.000 0.299 98 F C 1.950 177.680 175.800 -0.116 0.000 1.087 98 F CA 0.924 58.847 58.000 -0.127 0.000 1.340 98 F CB -0.036 38.868 39.000 -0.160 0.000 1.031 98 F HN -0.010 nan 8.300 nan 0.000 0.500 99 K N 0.183 120.603 120.400 0.033 0.000 2.155 99 K HA -0.051 4.263 4.320 -0.010 0.000 0.203 99 K C 1.888 178.431 176.600 -0.095 0.000 1.052 99 K CA 1.105 57.377 56.287 -0.025 0.000 0.948 99 K CB -0.334 32.135 32.500 -0.052 0.000 0.728 99 K HN 0.320 nan 8.250 nan 0.000 0.448 100 L N 0.952 122.043 121.223 -0.220 0.000 2.131 100 L HA -0.065 4.269 4.340 -0.010 0.000 0.206 100 L C 2.447 179.232 176.870 -0.142 0.000 1.087 100 L CA 0.638 55.231 54.840 -0.412 0.000 0.767 100 L CB -0.413 41.221 42.059 -0.708 0.000 0.917 100 L HN 0.169 nan 8.230 nan 0.000 0.441 101 L N -0.586 120.568 121.223 -0.115 0.000 2.027 101 L HA -0.161 4.173 4.340 -0.010 0.000 0.206 101 L C 2.693 179.560 176.870 -0.004 0.000 1.074 101 L CA 1.285 56.082 54.840 -0.070 0.000 0.745 101 L CB -0.085 41.903 42.059 -0.117 0.000 0.898 101 L HN 0.254 nan 8.230 nan 0.000 0.433 102 S N -0.895 114.816 115.700 0.017 0.000 2.359 102 S HA -0.312 4.152 4.470 -0.010 0.000 0.223 102 S C 1.800 176.457 174.600 0.095 0.000 1.039 102 S CA 1.805 60.039 58.200 0.057 0.000 1.042 102 S CB -0.544 62.690 63.200 0.057 0.000 0.915 102 S HN 0.634 nan 8.310 nan 0.000 0.439 103 H N 0.585 119.667 119.070 0.021 0.000 2.319 103 H HA -0.107 4.449 4.556 0.001 0.000 0.297 103 H C 2.113 177.480 175.328 0.065 0.000 1.097 103 H CA 1.919 58.001 56.048 0.057 0.000 1.285 103 H CB -0.793 29.004 29.762 0.059 0.000 1.368 103 H HN 0.394 nan 8.280 nan 0.000 0.495 104 C N 0.032 119.307 119.300 -0.040 0.000 2.419 104 C HA -0.036 4.418 4.460 -0.010 0.000 0.283 104 C C 2.717 177.649 174.990 -0.097 0.000 1.373 104 C CA 0.504 59.468 59.018 -0.089 0.000 1.781 104 C CB -1.158 26.604 27.740 0.037 0.000 1.886 104 C HN 0.548 nan 8.230 nan 0.000 0.520 105 L N 0.165 121.364 121.223 -0.040 0.000 2.131 105 L HA 0.081 4.415 4.340 -0.010 0.000 0.206 105 L C 2.260 179.117 176.870 -0.022 0.000 1.087 105 L CA 1.548 56.397 54.840 0.016 0.000 0.767 105 L CB -0.952 41.158 42.059 0.085 0.000 0.917 105 L HN 0.286 nan 8.230 nan 0.000 0.441 106 L N -1.880 119.310 121.223 -0.055 0.000 1.994 106 L HA -0.208 4.126 4.340 -0.010 0.000 0.208 106 L C 2.444 179.096 176.870 -0.364 0.000 1.071 106 L CA 0.988 55.762 54.840 -0.110 0.000 0.745 106 L CB -0.649 41.401 42.059 -0.016 0.000 0.892 106 L HN 0.036 nan 8.230 nan 0.000 0.431 107 V N -0.265 119.434 119.914 -0.360 0.000 2.324 107 V HA -0.338 3.776 4.120 -0.010 0.000 0.250 107 V C 2.562 178.454 176.094 -0.336 0.000 1.060 107 V CA 2.492 64.567 62.300 -0.375 0.000 1.042 107 V CB -0.938 30.677 31.823 -0.346 0.000 0.650 107 V HN 0.520 nan 8.190 nan 0.000 0.450 108 T N 0.152 114.558 114.554 -0.246 0.000 2.746 108 T HA -0.106 4.239 4.350 -0.010 0.000 0.267 108 T C 1.870 176.397 174.700 -0.288 0.000 1.039 108 T CA 1.452 63.434 62.100 -0.197 0.000 1.142 108 T CB -0.254 68.543 68.868 -0.119 0.000 0.866 108 T HN 0.305 nan 8.240 nan 0.000 0.444 109 L N 0.666 121.704 121.223 -0.308 0.000 2.027 109 L HA -0.043 4.291 4.340 -0.010 0.000 0.206 109 L C 3.115 179.699 176.870 -0.477 0.000 1.074 109 L CA 1.152 55.810 54.840 -0.303 0.000 0.745 109 L CB -0.750 41.254 42.059 -0.092 0.000 0.898 109 L HN 0.246 nan 8.230 nan 0.000 0.433 110 A N 0.237 122.533 122.820 -0.873 0.000 1.892 110 A HA -0.245 4.069 4.320 -0.010 0.000 0.218 110 A C 2.473 179.775 177.584 -0.469 0.000 1.188 110 A CA 2.031 53.458 52.037 -1.018 0.000 0.631 110 A CB -0.755 17.565 19.000 -1.134 0.000 0.822 110 A HN 0.429 nan 8.150 nan 0.000 0.447 111 A N -2.103 120.464 122.820 -0.423 0.000 2.015 111 A HA -0.109 4.205 4.320 -0.010 0.000 0.219 111 A C 1.983 179.287 177.584 -0.466 0.000 1.163 111 A CA 1.469 53.266 52.037 -0.400 0.000 0.646 111 A CB -0.611 18.130 19.000 -0.432 0.000 0.806 111 A HN 0.707 nan 8.150 nan 0.000 0.448 112 H N -1.702 117.145 119.070 -0.371 0.000 2.604 112 H HA 0.313 4.862 4.556 -0.011 0.000 0.273 112 H C 0.021 175.223 175.328 -0.211 0.000 0.971 112 H CA 0.368 56.202 56.048 -0.356 0.000 1.249 112 H CB 0.416 29.741 29.762 -0.729 0.000 1.449 112 H HN 0.278 nan 8.280 nan 0.000 0.512 113 L N 3.422 124.606 121.223 -0.066 0.000 2.784 113 L HA 0.185 4.519 4.340 -0.010 0.000 0.241 113 L C -1.628 175.268 176.870 0.042 0.000 1.352 113 L CA -1.289 53.560 54.840 0.015 0.000 0.911 113 L CB 1.269 43.365 42.059 0.061 0.000 1.227 113 L HN -0.024 nan 8.230 nan 0.000 0.501 114 P HA -0.224 nan 4.420 nan 0.000 0.215 114 P C 1.421 178.772 177.300 0.085 0.000 1.157 114 P CA 1.572 64.695 63.100 0.038 0.000 0.868 114 P CB 0.496 32.192 31.700 -0.007 0.000 0.788 115 A N -0.120 122.736 122.820 0.061 0.000 2.015 115 A HA -0.149 4.165 4.320 -0.010 0.000 0.219 115 A C 1.921 179.550 177.584 0.076 0.000 1.163 115 A CA 1.559 53.632 52.037 0.060 0.000 0.646 115 A CB -0.922 18.102 19.000 0.040 0.000 0.806 115 A HN 0.159 nan 8.150 nan 0.000 0.448 116 E N -1.678 118.584 120.200 0.102 0.000 2.447 116 E HA 0.144 4.488 4.350 -0.010 0.000 0.195 116 E C 0.314 177.004 176.600 0.150 0.000 1.028 116 E CA -0.087 56.378 56.400 0.108 0.000 0.876 116 E CB -0.101 29.664 29.700 0.109 0.000 0.885 116 E HN 0.522 nan 8.360 nan 0.000 0.500 117 F N 2.650 122.614 119.950 0.022 0.000 2.833 117 F HA 0.105 4.624 4.527 -0.014 0.000 0.327 117 F C 0.430 176.262 175.800 0.055 0.000 1.184 117 F CA -0.461 57.556 58.000 0.028 0.000 1.328 117 F CB -0.746 38.249 39.000 -0.009 0.000 1.440 117 F HN -0.192 nan 8.300 nan 0.000 0.569 118 T N -0.718 113.777 114.554 -0.100 0.000 2.813 118 T HA 0.159 4.503 4.350 -0.010 0.000 0.297 118 T C -1.447 173.126 174.700 -0.211 0.000 1.036 118 T CA -1.381 60.660 62.100 -0.100 0.000 1.044 118 T CB 1.029 69.870 68.868 -0.045 0.000 0.993 118 T HN 0.050 nan 8.240 nan 0.000 0.535 119 P HA -0.074 nan 4.420 nan 0.000 0.216 119 P C 1.630 178.845 177.300 -0.142 0.000 1.153 119 P CA 1.686 64.705 63.100 -0.136 0.000 0.858 119 P CB -0.327 31.323 31.700 -0.083 0.000 0.789 120 A N -0.953 121.806 122.820 -0.101 0.000 1.969 120 A HA -0.103 4.211 4.320 -0.010 0.000 0.218 120 A C 2.281 179.822 177.584 -0.072 0.000 1.169 120 A CA 1.464 53.457 52.037 -0.074 0.000 0.635 120 A CB -1.518 17.453 19.000 -0.048 0.000 0.810 120 A HN 0.045 nan 8.150 nan 0.000 0.445 121 V N -0.735 119.117 119.914 -0.103 0.000 2.453 121 V HA -0.240 3.874 4.120 -0.010 0.000 0.247 121 V C 2.359 178.387 176.094 -0.110 0.000 1.048 121 V CA 2.076 64.324 62.300 -0.087 0.000 1.049 121 V CB -1.017 30.763 31.823 -0.071 0.000 0.672 121 V HN 0.860 nan 8.190 nan 0.000 0.457 122 H N 0.415 119.210 119.070 -0.458 0.000 2.319 122 H HA -0.185 4.363 4.556 -0.013 0.000 0.299 122 H C 2.278 177.527 175.328 -0.132 0.000 1.092 122 H CA 1.512 57.252 56.048 -0.514 0.000 1.302 122 H CB 0.061 29.369 29.762 -0.757 0.000 1.373 122 H HN 0.398 nan 8.280 nan 0.000 0.497 123 A N 0.278 123.096 122.820 -0.003 0.000 1.873 123 A HA -0.223 4.091 4.320 -0.010 0.000 0.218 123 A C 2.600 180.215 177.584 0.053 0.000 1.193 123 A CA 2.114 54.142 52.037 -0.015 0.000 0.629 123 A CB -0.968 17.997 19.000 -0.059 0.000 0.826 123 A HN 0.533 nan 8.150 nan 0.000 0.447 124 S N -0.176 115.551 115.700 0.045 0.000 2.348 124 S HA -0.089 4.375 4.470 -0.010 0.000 0.221 124 S C 1.866 176.549 174.600 0.138 0.000 1.033 124 S CA 1.453 59.694 58.200 0.067 0.000 1.010 124 S CB -0.527 62.690 63.200 0.030 0.000 0.891 124 S HN 0.474 nan 8.310 nan 0.000 0.442 125 L N 1.144 122.465 121.223 0.162 0.000 2.079 125 L HA -0.203 4.131 4.340 -0.010 0.000 0.210 125 L C 2.390 179.430 176.870 0.283 0.000 1.081 125 L CA 1.569 56.564 54.840 0.257 0.000 0.752 125 L CB -0.552 41.677 42.059 0.283 0.000 0.896 125 L HN 0.308 nan 8.230 nan 0.000 0.433 126 D N -0.030 120.515 120.400 0.242 0.000 2.097 126 D HA -0.197 4.437 4.640 -0.010 0.000 0.195 126 D C 2.182 178.564 176.300 0.137 0.000 0.989 126 D CA 1.322 55.444 54.000 0.203 0.000 0.827 126 D CB 0.151 41.090 40.800 0.232 0.000 0.966 126 D HN 0.077 nan 8.370 nan 0.000 0.456 127 K N -0.856 119.620 120.400 0.126 0.000 2.103 127 K HA -0.152 4.162 4.320 -0.010 0.000 0.207 127 K C 2.011 178.674 176.600 0.105 0.000 1.048 127 K CA 1.014 57.355 56.287 0.089 0.000 0.930 127 K CB -0.308 32.239 32.500 0.079 0.000 0.716 127 K HN 0.222 nan 8.250 nan 0.000 0.444 128 F N 1.524 121.477 119.950 0.005 0.000 2.113 128 F HA -0.114 4.410 4.527 -0.006 0.000 0.297 128 F C 1.699 177.480 175.800 -0.032 0.000 1.103 128 F CA 1.227 59.216 58.000 -0.019 0.000 1.248 128 F CB -0.212 38.776 39.000 -0.021 0.000 0.999 128 F HN -0.122 nan 8.300 nan 0.000 0.475 129 L N -0.066 121.085 121.223 -0.120 0.000 2.093 129 L HA -0.157 4.177 4.340 -0.010 0.000 0.208 129 L C 2.786 179.537 176.870 -0.199 0.000 1.085 129 L CA 1.027 55.731 54.840 -0.226 0.000 0.755 129 L CB -1.142 40.913 42.059 -0.007 0.000 0.904 129 L HN 0.276 nan 8.230 nan 0.000 0.435 130 A N -0.586 122.169 122.820 -0.108 0.000 1.877 130 A HA -0.212 4.102 4.320 -0.010 0.000 0.216 130 A C 2.515 179.999 177.584 -0.168 0.000 1.186 130 A CA 2.129 54.104 52.037 -0.103 0.000 0.620 130 A CB -0.704 18.266 19.000 -0.050 0.000 0.822 130 A HN 0.346 nan 8.150 nan 0.000 0.443 131 S N -0.479 115.115 115.700 -0.178 0.000 2.370 131 S HA -0.157 4.307 4.470 -0.010 0.000 0.226 131 S C 1.904 176.342 174.600 -0.271 0.000 1.033 131 S CA 1.543 59.629 58.200 -0.190 0.000 1.011 131 S CB -0.510 62.606 63.200 -0.141 0.000 0.852 131 S HN 0.356 nan 8.310 nan 0.000 0.457 132 V N 1.432 121.104 119.914 -0.402 0.000 2.343 132 V HA -0.154 3.960 4.120 -0.010 0.000 0.247 132 V C 2.382 178.278 176.094 -0.329 0.000 1.051 132 V CA 1.908 63.966 62.300 -0.403 0.000 1.036 132 V CB -0.900 30.589 31.823 -0.557 0.000 0.654 132 V HN 0.425 nan 8.190 nan 0.000 0.451 133 S N -0.419 115.095 115.700 -0.310 0.000 2.382 133 S HA -0.196 4.268 4.470 -0.010 0.000 0.228 133 S C 2.085 176.367 174.600 -0.529 0.000 1.027 133 S CA 1.868 59.815 58.200 -0.422 0.000 0.991 133 S CB -0.409 62.646 63.200 -0.242 0.000 0.823 133 S HN 0.676 nan 8.310 nan 0.000 0.469 134 T N 2.254 116.595 114.554 -0.355 0.000 2.674 134 T HA -0.078 4.266 4.350 -0.010 0.000 0.265 134 T C 1.972 176.491 174.700 -0.302 0.000 1.039 134 T CA 1.397 63.315 62.100 -0.305 0.000 1.150 134 T CB -0.501 68.245 68.868 -0.203 0.000 0.864 134 T HN 0.181 nan 8.240 nan 0.000 0.427 135 V N 1.590 121.348 119.914 -0.259 0.000 2.332 135 V HA -0.121 3.993 4.120 -0.010 0.000 0.248 135 V C 2.471 178.424 176.094 -0.235 0.000 1.055 135 V CA 1.496 63.673 62.300 -0.206 0.000 1.038 135 V CB -0.643 31.079 31.823 -0.168 0.000 0.651 135 V HN 0.456 nan 8.190 nan 0.000 0.450 136 L N 0.486 121.504 121.223 -0.342 0.000 2.291 136 L HA -0.080 4.254 4.340 -0.010 0.000 0.214 136 L C 2.256 178.895 176.870 -0.386 0.000 1.120 136 L CA 1.855 56.478 54.840 -0.362 0.000 0.799 136 L CB -0.643 41.127 42.059 -0.482 0.000 0.925 136 L HN 0.617 nan 8.230 nan 0.000 0.446 137 T N -5.447 108.751 114.554 -0.592 0.000 3.085 137 T HA 0.031 4.375 4.350 -0.010 0.000 0.264 137 T C 1.709 176.133 174.700 -0.460 0.000 1.019 137 T CA 0.384 62.002 62.100 -0.803 0.000 0.910 137 T CB 0.192 68.368 68.868 -1.152 0.000 1.059 137 T HN 0.269 nan 8.240 nan 0.000 0.542 138 S N 2.006 117.558 115.700 -0.247 0.000 2.447 138 S HA 0.024 4.489 4.470 -0.010 0.000 0.233 138 S C 1.357 175.937 174.600 -0.033 0.000 1.006 138 S CA 0.184 58.303 58.200 -0.136 0.000 0.957 138 S CB -0.486 62.645 63.200 -0.114 0.000 0.773 138 S HN 0.635 nan 8.310 nan 0.000 0.507 139 K N -0.139 120.284 120.400 0.037 0.000 2.681 139 K HA 0.289 4.603 4.320 -0.010 0.000 0.211 139 K C 0.027 176.675 176.600 0.080 0.000 1.075 139 K CA -0.326 55.994 56.287 0.055 0.000 1.141 139 K CB 0.005 32.522 32.500 0.030 0.000 0.896 139 K HN 0.183 nan 8.250 nan 0.000 0.470 140 Y N 2.051 122.280 120.300 -0.118 0.000 2.242 140 Y HA -0.135 4.413 4.550 -0.003 0.000 0.291 140 Y C 0.956 176.830 175.900 -0.044 0.000 1.137 140 Y CA 0.827 58.867 58.100 -0.100 0.000 1.181 140 Y CB 0.175 38.590 38.460 -0.075 0.000 0.989 140 Y HN 0.174 nan 8.280 nan 0.000 0.527 141 R N 0.000 120.579 120.500 0.132 0.000 2.786 141 R HA 0.000 4.334 4.340 -0.010 0.000 0.208 141 R CA 0.000 56.149 56.100 0.082 0.000 0.921 141 R CB 0.000 30.346 30.300 0.076 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535