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 2w72_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLSPADKTNV KAAWGKVGAH AGEYGAEAYE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGQGK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 L N 3.227 124.454 121.223 0.006 0.000 2.281 2 L HA 0.539 4.893 4.340 0.022 0.000 0.285 2 L C 0.614 177.497 176.870 0.021 0.000 1.074 2 L CA 0.302 55.159 54.840 0.028 0.000 0.817 2 L CB 1.312 43.403 42.059 0.053 0.000 1.168 2 L HN 0.405 nan 8.230 nan 0.000 0.434 3 S N 5.661 121.371 115.700 0.017 0.000 2.672 3 S HA 0.556 5.040 4.470 0.022 0.000 0.276 3 S C -1.782 172.825 174.600 0.011 0.000 1.207 3 S CA -1.099 57.107 58.200 0.010 0.000 1.002 3 S CB 0.959 64.160 63.200 0.002 0.000 0.998 3 S HN 0.552 nan 8.310 nan 0.000 0.542 4 P HA -0.250 nan 4.420 nan 0.000 0.217 4 P C 1.527 178.825 177.300 -0.002 0.000 1.158 4 P CA 2.474 65.576 63.100 0.003 0.000 0.887 4 P CB -0.449 31.252 31.700 0.001 0.000 0.792 5 A N -0.173 122.645 122.820 -0.004 0.000 1.933 5 A HA -0.206 4.128 4.320 0.022 0.000 0.218 5 A C 2.081 179.658 177.584 -0.011 0.000 1.175 5 A CA 2.017 54.049 52.037 -0.009 0.000 0.628 5 A CB -1.253 17.742 19.000 -0.010 0.000 0.814 5 A HN 0.107 nan 8.150 nan 0.000 0.444 6 D N -0.086 120.312 120.400 -0.004 0.000 2.117 6 D HA -0.131 4.522 4.640 0.022 0.000 0.197 6 D C 1.892 178.182 176.300 -0.018 0.000 0.987 6 D CA 1.439 55.439 54.000 -0.001 0.000 0.829 6 D CB -0.231 40.584 40.800 0.025 0.000 0.961 6 D HN 0.510 nan 8.370 nan 0.000 0.460 7 K N 0.021 120.415 120.400 -0.011 0.000 2.103 7 K HA -0.032 4.301 4.320 0.022 0.000 0.204 7 K C 2.176 178.742 176.600 -0.057 0.000 1.052 7 K CA 0.936 57.201 56.287 -0.036 0.000 0.945 7 K CB -0.063 32.436 32.500 -0.002 0.000 0.722 7 K HN 0.016 nan 8.250 nan 0.000 0.443 8 T N 1.589 116.122 114.554 -0.034 0.000 2.684 8 T HA -0.124 4.239 4.350 0.022 0.000 0.267 8 T C 1.553 176.233 174.700 -0.034 0.000 1.036 8 T CA 1.430 63.511 62.100 -0.031 0.000 1.148 8 T CB -0.265 68.591 68.868 -0.019 0.000 0.863 8 T HN 0.197 nan 8.240 nan 0.000 0.436 9 N N 0.838 119.518 118.700 -0.034 0.000 2.120 9 N HA -0.061 4.692 4.740 0.022 0.000 0.188 9 N C 1.964 177.449 175.510 -0.041 0.000 1.024 9 N CA 0.764 53.797 53.050 -0.028 0.000 0.852 9 N CB -0.740 37.732 38.487 -0.025 0.000 1.003 9 N HN 0.217 nan 8.380 nan 0.000 0.424 10 V N 1.549 121.402 119.914 -0.103 0.000 2.358 10 V HA -0.173 3.960 4.120 0.022 0.000 0.246 10 V C 2.150 178.169 176.094 -0.124 0.000 1.047 10 V CA 1.403 63.587 62.300 -0.194 0.000 1.035 10 V CB -0.361 31.160 31.823 -0.504 0.000 0.658 10 V HN 0.293 nan 8.190 nan 0.000 0.452 11 K N 0.350 120.685 120.400 -0.109 0.000 2.063 11 K HA -0.163 4.170 4.320 0.022 0.000 0.208 11 K C 2.285 178.894 176.600 0.016 0.000 1.048 11 K CA 1.573 57.837 56.287 -0.038 0.000 0.928 11 K CB -0.400 32.072 32.500 -0.045 0.000 0.713 11 K HN 0.489 nan 8.250 nan 0.000 0.442 12 A N 1.316 124.139 122.820 0.006 0.000 1.898 12 A HA -0.051 4.282 4.320 0.022 0.000 0.216 12 A C 2.348 179.961 177.584 0.048 0.000 1.181 12 A CA 1.685 53.734 52.037 0.019 0.000 0.620 12 A CB -0.603 18.404 19.000 0.010 0.000 0.819 12 A HN 0.322 nan 8.150 nan 0.000 0.442 13 A N -1.642 121.223 122.820 0.075 0.000 1.873 13 A HA -0.142 4.191 4.320 0.022 0.000 0.215 13 A C 2.157 179.854 177.584 0.187 0.000 1.186 13 A CA 1.202 53.316 52.037 0.128 0.000 0.616 13 A CB -0.880 18.212 19.000 0.154 0.000 0.823 13 A HN 0.806 nan 8.150 nan 0.000 0.442 14 W N 0.724 122.006 121.300 -0.030 0.000 2.402 14 W HA -0.117 4.556 4.660 0.023 0.000 0.286 14 W C 2.104 178.611 176.519 -0.021 0.000 1.221 14 W CA 1.201 58.535 57.345 -0.020 0.000 1.257 14 W CB -0.216 29.205 29.460 -0.065 0.000 1.120 14 W HN 0.419 nan 8.180 nan 0.000 0.551 15 G N 0.863 109.698 108.800 0.057 0.000 2.440 15 G HA2 -0.361 3.612 3.960 0.022 0.000 0.218 15 G HA3 -0.361 3.612 3.960 0.022 0.000 0.218 15 G C 1.397 176.237 174.900 -0.100 0.000 1.154 15 G CA 1.454 46.530 45.100 -0.040 0.000 0.767 15 G HN 0.141 nan 8.290 nan 0.000 0.552 16 K N 0.464 120.830 120.400 -0.056 0.000 2.097 16 K HA 0.028 4.361 4.320 0.022 0.000 0.205 16 K C 2.475 179.005 176.600 -0.116 0.000 1.050 16 K CA 1.075 57.329 56.287 -0.056 0.000 0.938 16 K CB -0.707 31.800 32.500 0.011 0.000 0.718 16 K HN 0.152 nan 8.250 nan 0.000 0.442 17 V N 0.282 120.091 119.914 -0.174 0.000 2.324 17 V HA -0.173 3.960 4.120 0.022 0.000 0.250 17 V C 1.769 177.586 176.094 -0.461 0.000 1.060 17 V CA 1.732 63.853 62.300 -0.299 0.000 1.042 17 V CB -1.485 29.978 31.823 -0.600 0.000 0.650 17 V HN 0.732 nan 8.190 nan 0.000 0.450 18 G N -0.006 108.508 108.800 -0.477 0.000 2.611 18 G HA2 -0.344 3.629 3.960 0.022 0.000 0.301 18 G HA3 -0.344 3.629 3.960 0.022 0.000 0.301 18 G C 1.074 175.711 174.900 -0.439 0.000 1.233 18 G CA 0.684 45.547 45.100 -0.395 0.000 0.993 18 G HN 1.208 nan 8.290 nan 0.000 0.553 19 A N -0.964 121.597 122.820 -0.432 0.000 2.172 19 A HA 0.164 4.498 4.320 0.022 0.000 0.216 19 A C 1.735 179.098 177.584 -0.369 0.000 1.154 19 A CA 2.025 53.847 52.037 -0.358 0.000 0.701 19 A CB -0.551 18.272 19.000 -0.296 0.000 0.789 19 A HN 0.802 nan 8.150 nan 0.000 0.465 20 H N -1.166 117.619 119.070 -0.475 0.000 2.539 20 H HA 0.327 4.896 4.556 0.022 0.000 0.267 20 H C 2.158 176.963 175.328 -0.872 0.000 0.982 20 H CA -0.001 55.596 56.048 -0.752 0.000 1.146 20 H CB 0.235 29.318 29.762 -1.132 0.000 1.382 20 H HN 0.558 nan 8.280 nan 0.000 0.577 21 A N 0.843 123.345 122.820 -0.530 0.000 1.883 21 A HA -0.166 4.168 4.320 0.022 0.000 0.217 21 A C 2.631 180.147 177.584 -0.114 0.000 1.186 21 A CA 1.685 53.460 52.037 -0.436 0.000 0.624 21 A CB -1.151 17.602 19.000 -0.413 0.000 0.822 21 A HN 0.525 nan 8.150 nan 0.000 0.444 22 G N -0.743 108.009 108.800 -0.079 0.000 2.418 22 G HA2 -0.234 3.740 3.960 0.022 0.000 0.217 22 G HA3 -0.234 3.740 3.960 0.022 0.000 0.217 22 G C 1.456 176.363 174.900 0.011 0.000 1.158 22 G CA 1.307 46.416 45.100 0.015 0.000 0.771 22 G HN 0.593 nan 8.290 nan 0.000 0.545 23 E N -0.385 119.765 120.200 -0.083 0.000 2.110 23 E HA -0.127 4.236 4.350 0.022 0.000 0.193 23 E C 2.134 178.802 176.600 0.113 0.000 0.988 23 E CA 0.916 57.293 56.400 -0.038 0.000 0.804 23 E CB -0.264 29.357 29.700 -0.131 0.000 0.745 23 E HN 0.500 nan 8.360 nan 0.000 0.458 24 Y N -0.360 119.908 120.300 -0.054 0.000 2.314 24 Y HA 0.127 4.690 4.550 0.022 0.000 0.293 24 Y C 2.359 178.308 175.900 0.082 0.000 1.129 24 Y CA 0.940 59.021 58.100 -0.031 0.000 1.201 24 Y CB -1.220 37.207 38.460 -0.055 0.000 0.999 24 Y HN 0.183 nan 8.280 nan 0.000 0.541 25 G N -0.144 108.832 108.800 0.293 0.000 2.418 25 G HA2 -0.221 3.752 3.960 0.022 0.000 0.217 25 G HA3 -0.221 3.752 3.960 0.022 0.000 0.217 25 G C 1.980 177.043 174.900 0.272 0.000 1.158 25 G CA 1.272 46.545 45.100 0.288 0.000 0.771 25 G HN 0.449 nan 8.290 nan 0.000 0.545 26 A N 0.709 123.648 122.820 0.199 0.000 1.877 26 A HA -0.047 4.286 4.320 0.022 0.000 0.216 26 A C 2.169 179.847 177.584 0.158 0.000 1.186 26 A CA 2.044 54.177 52.037 0.160 0.000 0.620 26 A CB -0.514 18.546 19.000 0.101 0.000 0.822 26 A HN 0.486 nan 8.150 nan 0.000 0.443 27 E N -0.156 120.136 120.200 0.154 0.000 2.110 27 E HA -0.110 4.254 4.350 0.022 0.000 0.193 27 E C 2.072 178.700 176.600 0.047 0.000 0.988 27 E CA 0.966 57.438 56.400 0.121 0.000 0.804 27 E CB -0.249 29.538 29.700 0.145 0.000 0.745 27 E HN 0.541 nan 8.360 nan 0.000 0.458 28 A N 0.146 122.990 122.820 0.039 0.000 1.902 28 A HA -0.183 4.150 4.320 0.022 0.000 0.217 28 A C 1.870 179.321 177.584 -0.221 0.000 1.181 28 A CA 1.382 53.369 52.037 -0.083 0.000 0.623 28 A CB -0.918 18.034 19.000 -0.080 0.000 0.818 28 A HN 0.428 nan 8.150 nan 0.000 0.443 29 Y N -0.289 119.863 120.300 -0.247 0.000 2.145 29 Y HA -0.203 4.359 4.550 0.020 0.000 0.286 29 Y C 2.523 178.018 175.900 -0.675 0.000 1.145 29 Y CA 1.863 59.601 58.100 -0.604 0.000 1.148 29 Y CB -0.243 37.862 38.460 -0.591 0.000 0.981 29 Y HN 0.510 nan 8.280 nan 0.000 0.507 30 E N 0.435 120.586 120.200 -0.082 0.000 2.058 30 E HA -0.272 4.091 4.350 0.022 0.000 0.194 30 E C 2.245 178.844 176.600 -0.001 0.000 0.997 30 E CA 1.481 57.916 56.400 0.058 0.000 0.801 30 E CB -0.071 29.710 29.700 0.135 0.000 0.746 30 E HN 0.415 nan 8.360 nan 0.000 0.450 31 R N -0.049 120.418 120.500 -0.056 0.000 2.091 31 R HA -0.142 4.211 4.340 0.022 0.000 0.238 31 R C 2.581 178.844 176.300 -0.061 0.000 1.136 31 R CA 1.792 57.854 56.100 -0.063 0.000 0.959 31 R CB -0.370 29.882 30.300 -0.081 0.000 0.856 31 R HN 0.356 nan 8.270 nan 0.000 0.437 32 M N 0.056 119.584 119.600 -0.120 0.000 2.117 32 M HA -0.167 4.327 4.480 0.022 0.000 0.262 32 M C 1.366 177.720 176.300 0.089 0.000 1.065 32 M CA 1.763 57.060 55.300 -0.006 0.000 1.114 32 M CB -0.019 32.436 32.600 -0.241 0.000 1.361 32 M HN 0.024 nan 8.290 nan 0.000 0.408 33 F N 0.618 120.612 119.950 0.073 0.000 2.216 33 F HA -0.149 4.390 4.527 0.020 0.000 0.300 33 F C 2.055 177.873 175.800 0.031 0.000 1.085 33 F CA 1.153 59.191 58.000 0.064 0.000 1.326 33 F CB -1.058 37.959 39.000 0.029 0.000 1.027 33 F HN 0.161 nan 8.300 nan 0.000 0.497 34 L N -1.593 119.725 121.223 0.159 0.000 2.095 34 L HA -0.116 4.237 4.340 0.022 0.000 0.204 34 L C 2.425 179.255 176.870 -0.067 0.000 1.080 34 L CA 1.002 55.867 54.840 0.043 0.000 0.759 34 L CB -0.725 41.337 42.059 0.006 0.000 0.914 34 L HN -0.031 nan 8.230 nan 0.000 0.439 35 S N -0.782 114.804 115.700 -0.189 0.000 2.406 35 S HA 0.030 4.513 4.470 0.022 0.000 0.228 35 S C 0.274 174.428 174.600 -0.743 0.000 1.020 35 S CA 0.882 58.757 58.200 -0.541 0.000 0.965 35 S CB 0.045 62.749 63.200 -0.826 0.000 0.798 35 S HN 0.191 nan 8.310 nan 0.000 0.488 36 F N 0.931 120.926 119.950 0.074 0.000 2.622 36 F HA 0.370 4.911 4.527 0.023 0.000 0.338 36 F C -2.123 173.751 175.800 0.125 0.000 1.334 36 F CA -2.356 55.693 58.000 0.083 0.000 1.179 36 F CB 1.207 40.249 39.000 0.070 0.000 1.471 36 F HN -0.042 nan 8.300 nan 0.000 0.576 37 P HA -0.140 nan 4.420 nan 0.000 0.225 37 P C 1.583 178.995 177.300 0.186 0.000 1.148 37 P CA 1.377 64.585 63.100 0.179 0.000 0.779 37 P CB -0.221 31.538 31.700 0.097 0.000 0.780 38 T N -2.735 111.935 114.554 0.193 0.000 2.929 38 T HA -0.141 4.222 4.350 0.022 0.000 0.271 38 T C 1.700 176.533 174.700 0.221 0.000 1.085 38 T CA 1.911 64.106 62.100 0.159 0.000 1.125 38 T CB -1.792 67.163 68.868 0.145 0.000 0.874 38 T HN 0.266 nan 8.240 nan 0.000 0.494 39 T N -0.065 114.693 114.554 0.340 0.000 3.007 39 T HA 0.054 4.418 4.350 0.022 0.000 0.270 39 T C 1.737 176.787 174.700 0.583 0.000 1.107 39 T CA 0.569 62.971 62.100 0.503 0.000 1.118 39 T CB -0.466 68.680 68.868 0.463 0.000 0.889 39 T HN 0.461 nan 8.240 nan 0.000 0.506 40 K N 1.360 121.968 120.400 0.347 0.000 2.362 40 K HA -0.040 4.293 4.320 0.022 0.000 0.200 40 K C 2.550 179.184 176.600 0.058 0.000 1.046 40 K CA 1.416 57.764 56.287 0.102 0.000 0.952 40 K CB -0.413 32.046 32.500 -0.069 0.000 0.753 40 K HN 0.683 nan 8.250 nan 0.000 0.466 41 T N -1.655 112.892 114.554 -0.013 0.000 2.977 41 T HA -0.169 4.195 4.350 0.022 0.000 0.271 41 T C 1.451 175.933 174.700 -0.363 0.000 1.105 41 T CA 0.954 62.922 62.100 -0.221 0.000 1.116 41 T CB -0.309 68.355 68.868 -0.340 0.000 0.878 41 T HN 0.189 nan 8.240 nan 0.000 0.509 42 Y N -0.097 120.214 120.300 0.019 0.000 2.511 42 Y HA 0.426 4.986 4.550 0.017 0.000 0.279 42 Y C 0.537 176.113 175.900 -0.539 0.000 1.157 42 Y CA -0.868 57.105 58.100 -0.212 0.000 1.300 42 Y CB 0.066 38.382 38.460 -0.240 0.000 1.052 42 Y HN 0.261 nan 8.280 nan 0.000 0.529 43 F N 0.174 120.081 119.950 -0.072 0.000 2.688 43 F HA 0.330 4.872 4.527 0.025 0.000 0.376 43 F C -1.784 174.045 175.800 0.048 0.000 1.428 43 F CA -1.996 55.852 58.000 -0.254 0.000 1.156 43 F CB 0.644 39.228 39.000 -0.694 0.000 1.141 43 F HN -0.126 nan 8.300 nan 0.000 0.521 44 P HA -0.140 nan 4.420 nan 0.000 0.221 44 P C 0.186 177.315 177.300 -0.284 0.000 1.150 44 P CA 1.514 64.477 63.100 -0.229 0.000 0.800 44 P CB -0.084 31.310 31.700 -0.509 0.000 0.787 45 H N -1.277 117.995 119.070 0.337 0.000 2.591 45 H HA 0.369 4.938 4.556 0.021 0.000 0.302 45 H C -0.410 174.743 175.328 -0.291 0.000 1.163 45 H CA -0.401 55.647 56.048 -0.000 0.000 1.049 45 H CB -1.042 28.657 29.762 -0.107 0.000 1.543 45 H HN 0.081 nan 8.280 nan 0.000 0.523 46 F N 0.146 120.147 119.950 0.085 0.000 2.551 46 F HA 0.147 4.686 4.527 0.020 0.000 0.316 46 F C 0.130 175.941 175.800 0.017 0.000 1.089 46 F CA -1.484 56.559 58.000 0.072 0.000 0.915 46 F CB 1.498 40.565 39.000 0.111 0.000 1.186 46 F HN 0.054 nan 8.300 nan 0.000 0.456 47 D N 3.648 124.151 120.400 0.172 0.000 2.346 47 D HA 0.092 4.745 4.640 0.022 0.000 0.267 47 D C 0.271 176.638 176.300 0.111 0.000 1.320 47 D CA 0.486 54.550 54.000 0.107 0.000 0.951 47 D CB 0.443 41.288 40.800 0.074 0.000 1.079 47 D HN 0.534 nan 8.370 nan 0.000 0.509 48 L N 2.360 123.617 121.223 0.057 0.000 2.685 48 L HA 0.146 4.499 4.340 0.022 0.000 0.233 48 L C 0.831 177.741 176.870 0.065 0.000 1.173 48 L CA -0.332 54.517 54.840 0.015 0.000 0.961 48 L CB -0.091 41.877 42.059 -0.152 0.000 1.217 48 L HN 0.155 nan 8.230 nan 0.000 0.478 49 S N -0.615 115.126 115.700 0.069 0.000 2.568 49 S HA -0.010 4.474 4.470 0.022 0.000 0.282 49 S C 0.169 174.840 174.600 0.119 0.000 1.338 49 S CA -0.211 58.040 58.200 0.085 0.000 1.045 49 S CB 0.233 63.469 63.200 0.060 0.000 0.873 49 S HN 0.317 nan 8.310 nan 0.000 0.516 50 H N 0.951 120.051 119.070 0.049 0.000 3.094 50 H HA 0.280 4.849 4.556 0.022 0.000 0.320 50 H C 1.384 176.739 175.328 0.045 0.000 1.000 50 H CA 1.349 57.427 56.048 0.051 0.000 1.413 50 H CB -0.270 29.516 29.762 0.040 0.000 1.405 50 H HN 0.830 nan 8.280 nan 0.000 0.586 51 G N 3.387 111.951 108.800 -0.393 0.000 2.162 51 G HA2 -0.320 3.654 3.960 0.022 0.000 0.260 51 G HA3 -0.320 3.654 3.960 0.022 0.000 0.260 51 G C 0.431 175.258 174.900 -0.123 0.000 0.976 51 G CA 0.642 45.529 45.100 -0.355 0.000 0.655 51 G HN 1.151 nan 8.290 nan 0.000 0.533 52 S N -0.278 115.398 115.700 -0.041 0.000 2.573 52 S HA 0.608 5.091 4.470 0.022 0.000 0.277 52 S C 1.824 176.431 174.600 0.012 0.000 1.346 52 S CA 0.561 58.763 58.200 0.004 0.000 1.034 52 S CB 1.638 64.864 63.200 0.043 0.000 0.879 52 S HN 1.755 nan 8.310 nan 0.000 0.528 53 A N 2.175 125.005 122.820 0.017 0.000 1.933 53 A HA -0.133 4.201 4.320 0.022 0.000 0.218 53 A C 2.348 179.962 177.584 0.051 0.000 1.175 53 A CA 1.768 53.819 52.037 0.024 0.000 0.628 53 A CB -1.049 17.963 19.000 0.020 0.000 0.814 53 A HN 0.945 nan 8.150 nan 0.000 0.444 54 Q N -0.668 119.181 119.800 0.081 0.000 2.050 54 Q HA -0.127 4.226 4.340 0.022 0.000 0.202 54 Q C 2.153 178.227 176.000 0.122 0.000 0.980 54 Q CA 1.842 57.734 55.803 0.148 0.000 0.840 54 Q CB -0.305 28.582 28.738 0.247 0.000 0.898 54 Q HN 0.499 nan 8.270 nan 0.000 0.424 55 V N 0.755 120.718 119.914 0.083 0.000 2.358 55 V HA -0.250 3.883 4.120 0.022 0.000 0.246 55 V C 2.158 178.256 176.094 0.008 0.000 1.047 55 V CA 1.837 64.150 62.300 0.022 0.000 1.035 55 V CB -0.421 31.444 31.823 0.069 0.000 0.658 55 V HN 0.247 nan 8.190 nan 0.000 0.452 56 K N 0.942 121.357 120.400 0.025 0.000 2.057 56 K HA -0.117 4.216 4.320 0.022 0.000 0.207 56 K C 2.078 178.695 176.600 0.029 0.000 1.049 56 K CA 1.738 58.039 56.287 0.023 0.000 0.931 56 K CB -0.907 31.599 32.500 0.011 0.000 0.714 56 K HN 0.423 nan 8.250 nan 0.000 0.440 57 G N 0.018 108.840 108.800 0.037 0.000 2.402 57 G HA2 -0.308 3.665 3.960 0.022 0.000 0.216 57 G HA3 -0.308 3.665 3.960 0.022 0.000 0.216 57 G C 1.520 176.446 174.900 0.044 0.000 1.162 57 G CA 0.946 46.075 45.100 0.048 0.000 0.777 57 G HN 0.408 nan 8.290 nan 0.000 0.539 58 Q N 0.717 120.524 119.800 0.012 0.000 2.084 58 Q HA 0.054 4.407 4.340 0.022 0.000 0.202 58 Q C 2.543 178.516 176.000 -0.044 0.000 0.978 58 Q CA 2.164 57.930 55.803 -0.063 0.000 0.844 58 Q CB -0.995 27.583 28.738 -0.267 0.000 0.898 58 Q HN 0.298 nan 8.270 nan 0.000 0.426 59 G N 0.591 109.384 108.800 -0.013 0.000 2.422 59 G HA2 -0.316 3.658 3.960 0.022 0.000 0.218 59 G HA3 -0.316 3.658 3.960 0.022 0.000 0.218 59 G C 1.409 176.387 174.900 0.130 0.000 1.146 59 G CA 0.950 46.116 45.100 0.110 0.000 0.769 59 G HN 0.436 nan 8.290 nan 0.000 0.547 60 K N 0.538 120.991 120.400 0.089 0.000 2.026 60 K HA -0.057 4.276 4.320 0.022 0.000 0.208 60 K C 2.457 179.126 176.600 0.115 0.000 1.048 60 K CA 1.280 57.621 56.287 0.090 0.000 0.929 60 K CB -0.174 32.361 32.500 0.060 0.000 0.713 60 K HN 0.209 nan 8.250 nan 0.000 0.439 61 K N 0.208 120.673 120.400 0.107 0.000 2.057 61 K HA -0.089 4.245 4.320 0.022 0.000 0.206 61 K C 2.036 178.729 176.600 0.155 0.000 1.050 61 K CA 1.379 57.739 56.287 0.120 0.000 0.935 61 K CB -0.026 32.539 32.500 0.109 0.000 0.715 61 K HN -0.008 nan 8.250 nan 0.000 0.439 62 V N 1.446 121.468 119.914 0.180 0.000 2.343 62 V HA -0.248 3.885 4.120 0.022 0.000 0.247 62 V C 2.361 178.592 176.094 0.228 0.000 1.051 62 V CA 1.998 64.429 62.300 0.219 0.000 1.036 62 V CB -0.687 31.321 31.823 0.309 0.000 0.654 62 V HN 0.351 nan 8.190 nan 0.000 0.451 63 A N 0.290 123.272 122.820 0.271 0.000 1.908 63 A HA -0.322 4.011 4.320 0.022 0.000 0.218 63 A C 2.053 179.846 177.584 0.348 0.000 1.181 63 A CA 2.267 54.539 52.037 0.392 0.000 0.627 63 A CB -0.768 18.438 19.000 0.343 0.000 0.818 63 A HN 0.606 nan 8.150 nan 0.000 0.445 64 D N -0.223 120.315 120.400 0.231 0.000 2.123 64 D HA -0.081 4.572 4.640 0.022 0.000 0.196 64 D C 2.000 178.409 176.300 0.182 0.000 0.992 64 D CA 1.824 55.940 54.000 0.193 0.000 0.833 64 D CB -0.222 40.662 40.800 0.140 0.000 0.954 64 D HN 0.349 nan 8.370 nan 0.000 0.455 65 A N 0.024 122.940 122.820 0.159 0.000 1.902 65 A HA -0.088 4.245 4.320 0.022 0.000 0.217 65 A C 2.468 180.113 177.584 0.102 0.000 1.181 65 A CA 1.197 53.309 52.037 0.124 0.000 0.623 65 A CB -0.852 18.215 19.000 0.112 0.000 0.818 65 A HN 0.378 nan 8.150 nan 0.000 0.443 66 L N -0.785 120.488 121.223 0.083 0.000 2.046 66 L HA -0.163 4.190 4.340 0.022 0.000 0.208 66 L C 2.795 179.643 176.870 -0.036 0.000 1.077 66 L CA 1.742 56.549 54.840 -0.056 0.000 0.747 66 L CB -0.970 40.896 42.059 -0.321 0.000 0.896 66 L HN 0.344 nan 8.230 nan 0.000 0.432 67 T N -0.552 114.131 114.554 0.214 0.000 2.720 67 T HA -0.207 4.156 4.350 0.022 0.000 0.268 67 T C 1.733 176.548 174.700 0.192 0.000 1.037 67 T CA 1.777 64.073 62.100 0.326 0.000 1.144 67 T CB -0.350 68.762 68.868 0.406 0.000 0.864 67 T HN 0.280 nan 8.240 nan 0.000 0.444 68 N N 1.520 120.337 118.700 0.195 0.000 2.120 68 N HA -0.050 4.704 4.740 0.022 0.000 0.188 68 N C 1.922 177.604 175.510 0.286 0.000 1.024 68 N CA 1.673 54.874 53.050 0.253 0.000 0.852 68 N CB -0.548 38.054 38.487 0.191 0.000 1.003 68 N HN 0.377 nan 8.380 nan 0.000 0.424 69 A N 0.010 122.944 122.820 0.190 0.000 1.902 69 A HA -0.045 4.289 4.320 0.022 0.000 0.217 69 A C 2.478 180.208 177.584 0.243 0.000 1.181 69 A CA 1.568 53.730 52.037 0.208 0.000 0.623 69 A CB -0.840 18.253 19.000 0.156 0.000 0.818 69 A HN 0.172 nan 8.150 nan 0.000 0.443 70 V N -0.235 119.763 119.914 0.141 0.000 2.407 70 V HA -0.225 3.908 4.120 0.022 0.000 0.248 70 V C 2.941 179.004 176.094 -0.052 0.000 1.055 70 V CA 1.877 64.147 62.300 -0.051 0.000 1.049 70 V CB -1.036 30.681 31.823 -0.176 0.000 0.662 70 V HN 0.602 nan 8.190 nan 0.000 0.455 71 A N -0.934 121.835 122.820 -0.085 0.000 2.119 71 A HA -0.095 4.238 4.320 0.022 0.000 0.217 71 A C 1.216 178.453 177.584 -0.577 0.000 1.153 71 A CA 1.051 52.879 52.037 -0.349 0.000 0.692 71 A CB -0.452 18.264 19.000 -0.473 0.000 0.799 71 A HN 0.761 nan 8.150 nan 0.000 0.458 72 H N -1.809 117.296 119.070 0.058 0.000 2.674 72 H HA 0.342 4.911 4.556 0.022 0.000 0.235 72 H C 0.802 176.167 175.328 0.061 0.000 1.330 72 H CA -0.340 55.738 56.048 0.050 0.000 1.052 72 H CB 0.428 30.215 29.762 0.042 0.000 1.954 72 H HN 0.066 nan 8.280 nan 0.000 0.566 73 V N 0.459 120.441 119.914 0.114 0.000 2.594 73 V HA -0.236 3.897 4.120 0.022 0.000 0.253 73 V C 1.573 177.727 176.094 0.100 0.000 1.069 73 V CA 2.292 64.674 62.300 0.137 0.000 1.082 73 V CB -0.253 31.633 31.823 0.104 0.000 0.680 73 V HN 0.709 nan 8.190 nan 0.000 0.469 74 D N -1.752 118.696 120.400 0.080 0.000 2.339 74 D HA 0.000 4.653 4.640 0.022 0.000 0.217 74 D C 0.312 176.645 176.300 0.055 0.000 1.050 74 D CA 0.247 54.281 54.000 0.057 0.000 0.856 74 D CB 0.046 40.872 40.800 0.043 0.000 0.922 74 D HN 0.344 nan 8.370 nan 0.000 0.518 75 D N 0.192 120.638 120.400 0.075 0.000 3.100 75 D HA 0.078 4.731 4.640 0.022 0.000 0.350 75 D C 0.787 177.116 176.300 0.048 0.000 1.310 75 D CA -0.129 53.902 54.000 0.052 0.000 0.741 75 D CB 0.331 41.160 40.800 0.048 0.000 1.248 75 D HN 0.107 nan 8.370 nan 0.000 0.527 76 M N 0.539 120.163 119.600 0.040 0.000 2.117 76 M HA -0.032 4.462 4.480 0.022 0.000 0.262 76 M C -1.055 175.235 176.300 -0.016 0.000 1.065 76 M CA 1.780 57.092 55.300 0.018 0.000 1.114 76 M CB -0.434 32.156 32.600 -0.017 0.000 1.361 76 M HN -0.061 nan 8.290 nan 0.000 0.408 77 P HA -0.145 nan 4.420 nan 0.000 0.216 77 P C 0.731 178.017 177.300 -0.023 0.000 1.153 77 P CA 1.323 64.403 63.100 -0.033 0.000 0.858 77 P CB -0.289 31.392 31.700 -0.031 0.000 0.789 78 N N -0.687 118.003 118.700 -0.017 0.000 2.106 78 N HA -0.088 4.665 4.740 0.022 0.000 0.188 78 N C 1.761 177.250 175.510 -0.034 0.000 1.029 78 N CA 1.531 54.568 53.050 -0.023 0.000 0.848 78 N CB -0.993 37.479 38.487 -0.025 0.000 1.007 78 N HN 0.013 nan 8.380 nan 0.000 0.423 79 A N 0.771 123.569 122.820 -0.037 0.000 1.940 79 A HA -0.062 4.272 4.320 0.022 0.000 0.219 79 A C 1.951 179.527 177.584 -0.014 0.000 1.176 79 A CA 1.102 53.111 52.037 -0.047 0.000 0.631 79 A CB -0.515 18.489 19.000 0.006 0.000 0.814 79 A HN 0.276 nan 8.150 nan 0.000 0.446 80 L N 0.454 121.671 121.223 -0.010 0.000 2.700 80 L HA 0.040 4.393 4.340 0.022 0.000 0.234 80 L C 2.286 179.154 176.870 -0.003 0.000 1.156 80 L CA 0.518 55.355 54.840 -0.006 0.000 0.946 80 L CB 0.056 42.095 42.059 -0.034 0.000 1.216 80 L HN 0.536 nan 8.230 nan 0.000 0.493 81 S N 0.450 116.147 115.700 -0.005 0.000 2.370 81 S HA -0.241 4.242 4.470 0.022 0.000 0.226 81 S C 2.186 176.794 174.600 0.015 0.000 1.033 81 S CA 1.089 59.289 58.200 -0.000 0.000 1.011 81 S CB -0.277 62.923 63.200 0.000 0.000 0.852 81 S HN 0.382 nan 8.310 nan 0.000 0.457 82 A N 1.792 124.628 122.820 0.027 0.000 1.933 82 A HA 0.158 4.492 4.320 0.022 0.000 0.218 82 A C 2.341 179.963 177.584 0.064 0.000 1.175 82 A CA 1.421 53.484 52.037 0.042 0.000 0.628 82 A CB -0.780 18.247 19.000 0.046 0.000 0.814 82 A HN 0.559 nan 8.150 nan 0.000 0.444 83 L N -1.187 120.087 121.223 0.084 0.000 2.179 83 L HA -0.076 4.277 4.340 0.022 0.000 0.208 83 L C 2.837 179.819 176.870 0.186 0.000 1.096 83 L CA 1.202 56.144 54.840 0.171 0.000 0.779 83 L CB -0.344 41.809 42.059 0.157 0.000 0.922 83 L HN 0.455 nan 8.230 nan 0.000 0.443 84 S N -0.097 115.636 115.700 0.054 0.000 2.382 84 S HA -0.236 4.247 4.470 0.022 0.000 0.228 84 S C 1.734 176.309 174.600 -0.042 0.000 1.027 84 S CA 1.744 59.953 58.200 0.015 0.000 0.991 84 S CB -0.194 62.986 63.200 -0.033 0.000 0.823 84 S HN 0.511 nan 8.310 nan 0.000 0.469 85 D N 0.850 121.196 120.400 -0.089 0.000 2.092 85 D HA -0.130 4.523 4.640 0.022 0.000 0.193 85 D C 1.959 178.099 176.300 -0.267 0.000 0.994 85 D CA 1.374 55.212 54.000 -0.270 0.000 0.828 85 D CB -0.602 40.176 40.800 -0.038 0.000 0.963 85 D HN 0.382 nan 8.370 nan 0.000 0.450 86 L N -0.025 121.179 121.223 -0.033 0.000 2.017 86 L HA -0.140 4.213 4.340 0.022 0.000 0.208 86 L C 2.142 178.969 176.870 -0.071 0.000 1.073 86 L CA 2.019 56.845 54.840 -0.024 0.000 0.745 86 L CB -0.934 41.131 42.059 0.009 0.000 0.894 86 L HN 0.143 nan 8.230 nan 0.000 0.432 87 H N -0.813 118.248 119.070 -0.015 0.000 2.395 87 H HA 0.105 4.674 4.556 0.020 0.000 0.299 87 H C 2.148 177.358 175.328 -0.196 0.000 1.070 87 H CA 1.299 57.377 56.048 0.050 0.000 1.356 87 H CB -0.419 29.520 29.762 0.296 0.000 1.401 87 H HN 0.482 nan 8.280 nan 0.000 0.524 88 A N 0.443 123.140 122.820 -0.205 0.000 1.898 88 A HA -0.162 4.171 4.320 0.022 0.000 0.216 88 A C 1.496 178.876 177.584 -0.339 0.000 1.181 88 A CA 1.637 53.340 52.037 -0.556 0.000 0.620 88 A CB -0.240 18.553 19.000 -0.345 0.000 0.819 88 A HN 0.433 nan 8.150 nan 0.000 0.442 89 H N -1.576 117.411 119.070 -0.139 0.000 2.520 89 H HA 0.229 4.796 4.556 0.019 0.000 0.279 89 H C 1.535 176.811 175.328 -0.087 0.000 0.990 89 H CA 1.351 57.340 56.048 -0.098 0.000 1.288 89 H CB 0.217 29.950 29.762 -0.047 0.000 1.446 89 H HN 0.368 nan 8.280 nan 0.000 0.538 90 K N -0.141 120.266 120.400 0.010 0.000 2.378 90 K HA 0.271 4.604 4.320 0.022 0.000 0.222 90 K C 2.183 178.757 176.600 -0.044 0.000 1.178 90 K CA 0.027 56.308 56.287 -0.009 0.000 0.827 90 K CB -0.241 32.255 32.500 -0.008 0.000 1.412 90 K HN -0.058 nan 8.250 nan 0.000 0.443 91 L N 0.754 121.921 121.223 -0.093 0.000 2.017 91 L HA -0.025 4.329 4.340 0.022 0.000 0.208 91 L C 0.243 177.108 176.870 -0.009 0.000 1.073 91 L CA 1.018 55.805 54.840 -0.089 0.000 0.745 91 L CB -0.312 41.606 42.059 -0.235 0.000 0.894 91 L HN 0.311 nan 8.230 nan 0.000 0.432 92 R N -0.952 119.519 120.500 -0.047 0.000 3.531 92 R HA -0.127 4.226 4.340 0.022 0.000 0.280 92 R C -0.561 175.847 176.300 0.180 0.000 1.130 92 R CA -0.152 55.915 56.100 -0.056 0.000 0.757 92 R CB -2.196 28.071 30.300 -0.054 0.000 1.218 92 R HN 0.105 nan 8.270 nan 0.000 0.454 93 V N 1.446 121.478 119.914 0.196 0.000 2.529 93 V HA -0.031 4.103 4.120 0.022 0.000 0.292 93 V C 1.252 177.497 176.094 0.251 0.000 1.028 93 V CA 0.122 62.371 62.300 -0.085 0.000 1.074 93 V CB 0.994 32.621 31.823 -0.326 0.000 0.958 93 V HN 0.180 nan 8.190 nan 0.000 0.481 94 D N 6.612 127.138 120.400 0.210 0.000 2.488 94 D HA 0.021 4.675 4.640 0.022 0.000 0.238 94 D C -1.561 174.867 176.300 0.214 0.000 1.138 94 D CA -1.138 53.022 54.000 0.266 0.000 0.873 94 D CB 1.812 42.763 40.800 0.252 0.000 1.183 94 D HN 0.269 nan 8.370 nan 0.000 0.458 95 P HA -0.167 nan 4.420 nan 0.000 0.218 95 P C 1.503 178.884 177.300 0.135 0.000 1.146 95 P CA 0.380 63.514 63.100 0.057 0.000 0.813 95 P CB 0.240 31.833 31.700 -0.178 0.000 0.778 96 V N -0.200 119.757 119.914 0.073 0.000 2.568 96 V HA -0.287 3.846 4.120 0.022 0.000 0.253 96 V C 1.517 177.611 176.094 0.000 0.000 1.072 96 V CA 2.193 64.508 62.300 0.025 0.000 1.084 96 V CB -1.172 30.658 31.823 0.012 0.000 0.676 96 V HN 0.137 nan 8.190 nan 0.000 0.469 97 N N -0.543 118.157 118.700 0.001 0.000 2.396 97 N HA -0.059 4.694 4.740 0.022 0.000 0.180 97 N C 1.461 176.834 175.510 -0.228 0.000 1.028 97 N CA 1.309 54.276 53.050 -0.139 0.000 0.893 97 N CB -0.274 38.086 38.487 -0.212 0.000 0.967 97 N HN 0.538 nan 8.380 nan 0.000 0.440 98 F N 1.427 121.285 119.950 -0.154 0.000 2.216 98 F HA -0.062 4.475 4.527 0.017 0.000 0.300 98 F C 1.924 177.629 175.800 -0.159 0.000 1.085 98 F CA 0.979 58.881 58.000 -0.164 0.000 1.326 98 F CB -0.149 38.741 39.000 -0.184 0.000 1.027 98 F HN -0.014 nan 8.300 nan 0.000 0.497 99 K N 0.210 120.617 120.400 0.011 0.000 2.148 99 K HA -0.080 4.253 4.320 0.022 0.000 0.204 99 K C 1.952 178.480 176.600 -0.120 0.000 1.050 99 K CA 1.095 57.351 56.287 -0.052 0.000 0.942 99 K CB -0.355 32.101 32.500 -0.073 0.000 0.724 99 K HN 0.305 nan 8.250 nan 0.000 0.446 100 L N 0.584 121.664 121.223 -0.239 0.000 2.027 100 L HA -0.150 4.204 4.340 0.022 0.000 0.206 100 L C 2.429 179.198 176.870 -0.169 0.000 1.074 100 L CA 0.557 55.162 54.840 -0.391 0.000 0.745 100 L CB -0.472 41.221 42.059 -0.610 0.000 0.898 100 L HN 0.127 nan 8.230 nan 0.000 0.433 101 L N -0.429 120.664 121.223 -0.216 0.000 2.046 101 L HA -0.171 4.182 4.340 0.022 0.000 0.208 101 L C 2.619 179.399 176.870 -0.150 0.000 1.077 101 L CA 1.707 56.386 54.840 -0.268 0.000 0.747 101 L CB -0.436 41.363 42.059 -0.434 0.000 0.896 101 L HN 0.083 nan 8.230 nan 0.000 0.432 102 S N -1.347 114.308 115.700 -0.075 0.000 2.359 102 S HA -0.290 4.194 4.470 0.022 0.000 0.224 102 S C 1.948 176.576 174.600 0.048 0.000 1.035 102 S CA 1.503 59.698 58.200 -0.007 0.000 1.018 102 S CB -0.653 62.557 63.200 0.015 0.000 0.876 102 S HN 0.766 nan 8.310 nan 0.000 0.448 103 H N 0.571 119.629 119.070 -0.021 0.000 2.352 103 H HA -0.071 4.498 4.556 0.022 0.000 0.299 103 H C 2.085 177.428 175.328 0.024 0.000 1.097 103 H CA 1.804 57.869 56.048 0.028 0.000 1.311 103 H CB -0.741 29.047 29.762 0.044 0.000 1.377 103 H HN 0.375 nan 8.280 nan 0.000 0.504 104 C N -0.055 119.199 119.300 -0.076 0.000 2.435 104 C HA -0.034 4.439 4.460 0.022 0.000 0.279 104 C C 2.792 177.687 174.990 -0.158 0.000 1.321 104 C CA 0.689 59.612 59.018 -0.158 0.000 1.752 104 C CB -1.200 26.497 27.740 -0.070 0.000 1.959 104 C HN 0.612 nan 8.230 nan 0.000 0.500 105 L N 0.671 121.834 121.223 -0.101 0.000 2.056 105 L HA -0.057 4.297 4.340 0.022 0.000 0.207 105 L C 2.318 179.160 176.870 -0.047 0.000 1.078 105 L CA 1.792 56.613 54.840 -0.031 0.000 0.749 105 L CB -0.714 41.363 42.059 0.029 0.000 0.901 105 L HN 0.291 nan 8.230 nan 0.000 0.433 106 L N -1.788 119.400 121.223 -0.058 0.000 2.042 106 L HA -0.234 4.119 4.340 0.022 0.000 0.210 106 L C 2.451 179.109 176.870 -0.354 0.000 1.076 106 L CA 1.172 55.965 54.840 -0.078 0.000 0.749 106 L CB -0.812 41.273 42.059 0.044 0.000 0.893 106 L HN 0.114 nan 8.230 nan 0.000 0.432 107 V N -0.472 119.217 119.914 -0.376 0.000 2.343 107 V HA -0.291 3.842 4.120 0.022 0.000 0.247 107 V C 2.577 178.453 176.094 -0.364 0.000 1.051 107 V CA 2.368 64.421 62.300 -0.411 0.000 1.036 107 V CB -0.743 30.848 31.823 -0.388 0.000 0.654 107 V HN 0.493 nan 8.190 nan 0.000 0.451 108 T N 0.547 114.944 114.554 -0.261 0.000 2.684 108 T HA -0.159 4.204 4.350 0.022 0.000 0.267 108 T C 1.866 176.394 174.700 -0.287 0.000 1.036 108 T CA 1.685 63.662 62.100 -0.205 0.000 1.148 108 T CB -0.319 68.477 68.868 -0.120 0.000 0.863 108 T HN 0.318 nan 8.240 nan 0.000 0.436 109 L N 0.727 121.778 121.223 -0.286 0.000 2.046 109 L HA -0.067 4.286 4.340 0.022 0.000 0.208 109 L C 3.081 179.692 176.870 -0.432 0.000 1.077 109 L CA 1.165 55.848 54.840 -0.261 0.000 0.747 109 L CB -0.749 41.303 42.059 -0.012 0.000 0.896 109 L HN 0.241 nan 8.230 nan 0.000 0.432 110 A N 0.232 122.527 122.820 -0.876 0.000 1.902 110 A HA -0.170 4.164 4.320 0.022 0.000 0.217 110 A C 2.520 179.823 177.584 -0.468 0.000 1.181 110 A CA 1.790 53.216 52.037 -1.018 0.000 0.623 110 A CB -0.655 17.565 19.000 -1.299 0.000 0.818 110 A HN 0.402 nan 8.150 nan 0.000 0.443 111 A N -1.943 120.626 122.820 -0.419 0.000 2.015 111 A HA -0.119 4.215 4.320 0.022 0.000 0.219 111 A C 2.025 179.359 177.584 -0.416 0.000 1.163 111 A CA 1.475 53.282 52.037 -0.384 0.000 0.646 111 A CB -0.623 18.125 19.000 -0.421 0.000 0.806 111 A HN 0.675 nan 8.150 nan 0.000 0.448 112 H N -1.939 116.940 119.070 -0.317 0.000 2.604 112 H HA 0.337 4.906 4.556 0.022 0.000 0.273 112 H C -0.032 175.228 175.328 -0.113 0.000 0.971 112 H CA 0.582 56.476 56.048 -0.257 0.000 1.249 112 H CB 0.472 29.895 29.762 -0.564 0.000 1.449 112 H HN 0.295 nan 8.280 nan 0.000 0.512 113 L N 2.615 123.845 121.223 0.011 0.000 2.678 113 L HA 0.184 4.537 4.340 0.022 0.000 0.250 113 L C -1.769 175.143 176.870 0.070 0.000 1.455 113 L CA -1.146 53.738 54.840 0.074 0.000 0.823 113 L CB 1.885 44.020 42.059 0.126 0.000 1.107 113 L HN -0.031 nan 8.230 nan 0.000 0.514 114 P HA -0.155 nan 4.420 nan 0.000 0.219 114 P C 1.426 178.793 177.300 0.111 0.000 1.150 114 P CA 1.119 64.258 63.100 0.065 0.000 0.814 114 P CB 0.502 32.211 31.700 0.014 0.000 0.787 115 A N 0.566 123.435 122.820 0.082 0.000 1.933 115 A HA -0.199 4.134 4.320 0.022 0.000 0.218 115 A C 2.321 179.960 177.584 0.092 0.000 1.175 115 A CA 2.004 54.086 52.037 0.075 0.000 0.628 115 A CB -1.212 17.821 19.000 0.055 0.000 0.814 115 A HN 0.165 nan 8.150 nan 0.000 0.444 116 E N -1.304 118.965 120.200 0.116 0.000 2.299 116 E HA -0.005 4.359 4.350 0.022 0.000 0.193 116 E C 0.405 177.100 176.600 0.158 0.000 0.998 116 E CA 0.073 56.544 56.400 0.119 0.000 0.851 116 E CB -0.283 29.490 29.700 0.122 0.000 0.795 116 E HN 0.429 nan 8.360 nan 0.000 0.492 117 F N 2.514 122.482 119.950 0.031 0.000 2.666 117 F HA 0.165 4.705 4.527 0.021 0.000 0.362 117 F C 0.170 176.000 175.800 0.050 0.000 1.190 117 F CA -0.138 57.880 58.000 0.030 0.000 1.328 117 F CB -0.636 38.357 39.000 -0.011 0.000 1.682 117 F HN -0.146 nan 8.300 nan 0.000 0.623 118 T N 0.470 114.989 114.554 -0.058 0.000 2.788 118 T HA 0.224 4.587 4.350 0.022 0.000 0.287 118 T C -1.520 173.090 174.700 -0.150 0.000 1.007 118 T CA -1.458 60.607 62.100 -0.058 0.000 1.005 118 T CB 1.086 69.937 68.868 -0.029 0.000 1.012 118 T HN 0.094 nan 8.240 nan 0.000 0.530 119 P HA -0.053 nan 4.420 nan 0.000 0.215 119 P C 1.709 178.932 177.300 -0.130 0.000 1.157 119 P CA 1.676 64.718 63.100 -0.098 0.000 0.868 119 P CB -0.369 31.296 31.700 -0.058 0.000 0.788 120 A N -0.778 121.986 122.820 -0.093 0.000 1.902 120 A HA -0.148 4.185 4.320 0.022 0.000 0.217 120 A C 2.339 179.871 177.584 -0.086 0.000 1.181 120 A CA 1.766 53.756 52.037 -0.079 0.000 0.623 120 A CB -1.661 17.308 19.000 -0.051 0.000 0.818 120 A HN 0.037 nan 8.150 nan 0.000 0.443 121 V N -0.514 119.336 119.914 -0.107 0.000 2.358 121 V HA -0.279 3.854 4.120 0.022 0.000 0.246 121 V C 2.393 178.399 176.094 -0.147 0.000 1.047 121 V CA 2.191 64.429 62.300 -0.103 0.000 1.035 121 V CB -1.056 30.720 31.823 -0.078 0.000 0.658 121 V HN 0.858 nan 8.190 nan 0.000 0.452 122 H N 0.305 119.065 119.070 -0.517 0.000 2.319 122 H HA -0.221 4.348 4.556 0.022 0.000 0.297 122 H C 2.251 177.460 175.328 -0.197 0.000 1.097 122 H CA 1.555 57.245 56.048 -0.596 0.000 1.285 122 H CB 0.094 29.359 29.762 -0.829 0.000 1.368 122 H HN 0.422 nan 8.280 nan 0.000 0.495 123 A N 0.090 122.852 122.820 -0.097 0.000 1.902 123 A HA -0.165 4.168 4.320 0.022 0.000 0.217 123 A C 2.605 180.189 177.584 0.000 0.000 1.181 123 A CA 1.779 53.763 52.037 -0.088 0.000 0.623 123 A CB -0.749 18.182 19.000 -0.115 0.000 0.818 123 A HN 0.500 nan 8.150 nan 0.000 0.443 124 S N -0.154 115.546 115.700 -0.000 0.000 2.368 124 S HA -0.068 4.415 4.470 0.022 0.000 0.224 124 S C 1.825 176.479 174.600 0.091 0.000 1.029 124 S CA 1.384 59.603 58.200 0.031 0.000 0.988 124 S CB -0.441 62.760 63.200 0.002 0.000 0.838 124 S HN 0.491 nan 8.310 nan 0.000 0.462 125 L N 1.138 122.420 121.223 0.099 0.000 2.083 125 L HA -0.153 4.200 4.340 0.022 0.000 0.209 125 L C 2.382 179.376 176.870 0.208 0.000 1.083 125 L CA 1.332 56.275 54.840 0.172 0.000 0.752 125 L CB -0.528 41.647 42.059 0.193 0.000 0.899 125 L HN 0.240 nan 8.230 nan 0.000 0.433 126 D N 0.192 120.703 120.400 0.185 0.000 2.117 126 D HA -0.190 4.463 4.640 0.022 0.000 0.197 126 D C 2.182 178.540 176.300 0.097 0.000 0.987 126 D CA 1.349 55.443 54.000 0.158 0.000 0.829 126 D CB 0.154 41.055 40.800 0.168 0.000 0.961 126 D HN 0.095 nan 8.370 nan 0.000 0.460 127 K N -0.900 119.551 120.400 0.086 0.000 2.057 127 K HA -0.136 4.197 4.320 0.022 0.000 0.207 127 K C 2.089 178.728 176.600 0.065 0.000 1.049 127 K CA 0.898 57.218 56.287 0.054 0.000 0.931 127 K CB -0.335 32.193 32.500 0.047 0.000 0.714 127 K HN 0.187 nan 8.250 nan 0.000 0.440 128 F N 1.787 121.721 119.950 -0.026 0.000 2.102 128 F HA -0.151 4.390 4.527 0.024 0.000 0.298 128 F C 1.726 177.489 175.800 -0.062 0.000 1.105 128 F CA 1.322 59.294 58.000 -0.048 0.000 1.239 128 F CB -0.183 38.784 39.000 -0.055 0.000 0.991 128 F HN -0.109 nan 8.300 nan 0.000 0.474 129 L N -0.220 120.965 121.223 -0.063 0.000 2.141 129 L HA -0.144 4.209 4.340 0.022 0.000 0.209 129 L C 2.755 179.515 176.870 -0.183 0.000 1.094 129 L CA 0.941 55.678 54.840 -0.172 0.000 0.763 129 L CB -1.152 40.904 42.059 -0.005 0.000 0.908 129 L HN 0.248 nan 8.230 nan 0.000 0.437 130 A N -0.794 121.956 122.820 -0.117 0.000 1.902 130 A HA -0.237 4.097 4.320 0.022 0.000 0.217 130 A C 2.560 180.032 177.584 -0.188 0.000 1.181 130 A CA 2.093 54.057 52.037 -0.122 0.000 0.623 130 A CB -0.665 18.291 19.000 -0.073 0.000 0.818 130 A HN 0.349 nan 8.150 nan 0.000 0.443 131 S N -0.706 114.862 115.700 -0.221 0.000 2.368 131 S HA -0.118 4.365 4.470 0.022 0.000 0.224 131 S C 1.925 176.330 174.600 -0.325 0.000 1.029 131 S CA 1.528 59.581 58.200 -0.245 0.000 0.988 131 S CB -0.497 62.574 63.200 -0.215 0.000 0.838 131 S HN 0.294 nan 8.310 nan 0.000 0.462 132 V N 1.522 121.153 119.914 -0.471 0.000 2.287 132 V HA -0.151 3.982 4.120 0.022 0.000 0.248 132 V C 2.658 178.556 176.094 -0.327 0.000 1.053 132 V CA 2.257 64.301 62.300 -0.428 0.000 1.027 132 V CB -1.075 30.438 31.823 -0.517 0.000 0.646 132 V HN 0.489 nan 8.190 nan 0.000 0.447 133 S N -0.482 115.037 115.700 -0.301 0.000 2.368 133 S HA -0.217 4.266 4.470 0.022 0.000 0.225 133 S C 2.076 176.370 174.600 -0.510 0.000 1.030 133 S CA 1.959 59.923 58.200 -0.394 0.000 0.999 133 S CB -0.467 62.592 63.200 -0.235 0.000 0.844 133 S HN 0.689 nan 8.310 nan 0.000 0.459 134 T N 2.153 116.497 114.554 -0.351 0.000 2.684 134 T HA -0.076 4.287 4.350 0.022 0.000 0.267 134 T C 1.940 176.461 174.700 -0.298 0.000 1.036 134 T CA 1.320 63.236 62.100 -0.308 0.000 1.148 134 T CB -0.446 68.293 68.868 -0.214 0.000 0.863 134 T HN 0.194 nan 8.240 nan 0.000 0.436 135 V N 1.478 121.233 119.914 -0.264 0.000 2.343 135 V HA -0.107 4.026 4.120 0.022 0.000 0.247 135 V C 2.427 178.379 176.094 -0.236 0.000 1.051 135 V CA 1.457 63.631 62.300 -0.210 0.000 1.036 135 V CB -0.638 31.080 31.823 -0.174 0.000 0.654 135 V HN 0.455 nan 8.190 nan 0.000 0.451 136 L N 0.582 121.601 121.223 -0.339 0.000 2.275 136 L HA -0.087 4.267 4.340 0.022 0.000 0.215 136 L C 2.244 178.883 176.870 -0.385 0.000 1.119 136 L CA 1.735 56.361 54.840 -0.357 0.000 0.790 136 L CB -0.646 41.130 42.059 -0.472 0.000 0.919 136 L HN 0.588 nan 8.230 nan 0.000 0.443 137 T N -5.388 108.821 114.554 -0.576 0.000 3.092 137 T HA 0.033 4.397 4.350 0.022 0.000 0.258 137 T C 1.718 176.233 174.700 -0.308 0.000 1.031 137 T CA 0.378 62.053 62.100 -0.708 0.000 0.925 137 T CB 0.121 68.355 68.868 -1.056 0.000 1.036 137 T HN 0.288 nan 8.240 nan 0.000 0.544 138 S N 1.894 117.488 115.700 -0.176 0.000 2.447 138 S HA 0.028 4.511 4.470 0.022 0.000 0.233 138 S C 1.545 176.145 174.600 0.000 0.000 1.006 138 S CA 0.245 58.389 58.200 -0.093 0.000 0.957 138 S CB -0.413 62.732 63.200 -0.092 0.000 0.773 138 S HN 0.592 nan 8.310 nan 0.000 0.507 139 K N -0.590 119.851 120.400 0.068 0.000 2.373 139 K HA 0.272 4.606 4.320 0.022 0.000 0.202 139 K C 0.437 177.141 176.600 0.172 0.000 1.025 139 K CA -0.237 56.106 56.287 0.093 0.000 1.115 139 K CB -0.001 32.517 32.500 0.030 0.000 0.858 139 K HN 0.212 nan 8.250 nan 0.000 0.525 140 Y N 2.121 122.404 120.300 -0.029 0.000 2.274 140 Y HA -0.178 4.382 4.550 0.017 0.000 0.290 140 Y C 1.039 176.959 175.900 0.034 0.000 1.145 140 Y CA 0.914 59.017 58.100 0.005 0.000 1.203 140 Y CB 0.016 38.469 38.460 -0.012 0.000 0.984 140 Y HN 0.129 nan 8.280 nan 0.000 0.533 141 R N 0.000 120.600 120.500 0.167 0.000 2.786 141 R HA 0.000 4.353 4.340 0.022 0.000 0.208 141 R CA 0.000 56.161 56.100 0.102 0.000 0.921 141 R CB 0.000 30.355 30.300 0.092 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535