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 1yff_1_G 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 0.000 176.091 176.094 -0.005 0.000 1.182 1 V CA 0.000 62.288 62.300 -0.020 0.000 1.235 1 V CB 0.000 31.809 31.823 -0.023 0.000 1.184 2 L N 3.113 124.341 121.223 0.008 0.000 2.357 2 L HA 0.756 5.096 4.340 0.000 0.000 0.273 2 L C 0.788 177.665 176.870 0.012 0.000 1.080 2 L CA -0.167 54.687 54.840 0.022 0.000 0.803 2 L CB 1.885 43.976 42.059 0.053 0.000 1.174 2 L HN 0.906 nan 8.230 nan 0.000 0.443 3 S N 1.126 116.831 115.700 0.009 0.000 2.672 3 S HA 0.429 4.899 4.470 0.000 0.000 0.276 3 S C -2.074 172.528 174.600 0.002 0.000 1.207 3 S CA -1.250 56.952 58.200 0.002 0.000 1.002 3 S CB 1.471 64.669 63.200 -0.002 0.000 0.998 3 S HN 0.379 nan 8.310 nan 0.000 0.542 4 P HA 0.059 nan 4.420 nan 0.000 0.220 4 P C 1.247 178.545 177.300 -0.004 0.000 1.148 4 P CA 1.429 64.528 63.100 -0.002 0.000 0.803 4 P CB -0.120 31.578 31.700 -0.003 0.000 0.782 5 A N -0.672 122.145 122.820 -0.004 0.000 2.016 5 A HA -0.125 4.195 4.320 0.000 0.000 0.217 5 A C 1.915 179.495 177.584 -0.006 0.000 1.162 5 A CA 1.389 53.423 52.037 -0.006 0.000 0.662 5 A CB -0.918 18.078 19.000 -0.007 0.000 0.812 5 A HN 0.048 nan 8.150 nan 0.000 0.450 6 D N 0.167 120.566 120.400 -0.002 0.000 2.103 6 D HA -0.080 4.560 4.640 0.000 0.000 0.199 6 D C 1.832 178.127 176.300 -0.009 0.000 0.978 6 D CA 1.148 55.150 54.000 0.002 0.000 0.829 6 D CB -0.203 40.608 40.800 0.018 0.000 0.981 6 D HN 0.433 nan 8.370 nan 0.000 0.464 7 K N 0.061 120.456 120.400 -0.009 0.000 2.147 7 K HA -0.067 4.254 4.320 0.000 0.000 0.205 7 K C 2.050 178.625 176.600 -0.042 0.000 1.049 7 K CA 1.157 57.427 56.287 -0.028 0.000 0.936 7 K CB -0.057 32.437 32.500 -0.011 0.000 0.722 7 K HN 0.069 nan 8.250 nan 0.000 0.446 8 T N 0.825 115.365 114.554 -0.024 0.000 2.812 8 T HA -0.060 4.291 4.350 0.000 0.000 0.264 8 T C 1.463 176.154 174.700 -0.015 0.000 1.042 8 T CA 1.162 63.251 62.100 -0.017 0.000 1.140 8 T CB -0.249 68.614 68.868 -0.009 0.000 0.870 8 T HN 0.326 nan 8.240 nan 0.000 0.445 9 N N 0.545 119.237 118.700 -0.014 0.000 2.244 9 N HA -0.051 4.689 4.740 0.000 0.000 0.183 9 N C 1.737 177.244 175.510 -0.005 0.000 1.016 9 N CA 0.551 53.599 53.050 -0.003 0.000 0.866 9 N CB -0.057 38.429 38.487 -0.003 0.000 0.980 9 N HN 0.127 nan 8.380 nan 0.000 0.430 10 V N 1.448 121.328 119.914 -0.056 0.000 2.407 10 V HA -0.150 3.970 4.120 0.000 0.000 0.245 10 V C 1.985 178.027 176.094 -0.086 0.000 1.041 10 V CA 1.484 63.700 62.300 -0.141 0.000 1.040 10 V CB -0.252 31.346 31.823 -0.375 0.000 0.671 10 V HN 0.217 nan 8.190 nan 0.000 0.455 11 K N 0.254 120.613 120.400 -0.069 0.000 2.097 11 K HA -0.080 4.241 4.320 0.000 0.000 0.205 11 K C 2.257 178.884 176.600 0.044 0.000 1.050 11 K CA 1.369 57.650 56.287 -0.009 0.000 0.938 11 K CB -0.323 32.164 32.500 -0.022 0.000 0.718 11 K HN 0.473 nan 8.250 nan 0.000 0.442 12 A N 1.470 124.310 122.820 0.033 0.000 1.855 12 A HA -0.058 4.262 4.320 0.000 0.000 0.215 12 A C 2.373 179.997 177.584 0.067 0.000 1.191 12 A CA 1.709 53.770 52.037 0.041 0.000 0.613 12 A CB -0.692 18.326 19.000 0.029 0.000 0.829 12 A HN 0.303 nan 8.150 nan 0.000 0.442 13 A N -1.912 120.966 122.820 0.096 0.000 1.898 13 A HA -0.160 4.160 4.320 0.000 0.000 0.216 13 A C 2.104 179.792 177.584 0.173 0.000 1.181 13 A CA 1.228 53.347 52.037 0.138 0.000 0.620 13 A CB -0.795 18.311 19.000 0.177 0.000 0.819 13 A HN 0.817 nan 8.150 nan 0.000 0.442 14 W N 0.652 121.944 121.300 -0.013 0.000 2.800 14 W HA -0.005 4.655 4.660 0.001 0.000 0.249 14 W C 1.809 178.325 176.519 -0.004 0.000 1.294 14 W CA 0.820 58.159 57.345 -0.009 0.000 1.402 14 W CB 0.012 29.427 29.460 -0.075 0.000 1.126 14 W HN 0.416 nan 8.180 nan 0.000 0.652 15 G N 0.248 109.085 108.800 0.061 0.000 2.511 15 G HA2 -0.179 3.781 3.960 0.000 0.000 0.217 15 G HA3 -0.179 3.781 3.960 0.000 0.000 0.217 15 G C 1.464 176.330 174.900 -0.056 0.000 1.133 15 G CA 0.344 45.443 45.100 -0.000 0.000 0.792 15 G HN -0.024 nan 8.290 nan 0.000 0.539 16 K N 0.512 120.880 120.400 -0.053 0.000 2.426 16 K HA 0.209 4.529 4.320 0.000 0.000 0.193 16 K C 2.149 178.679 176.600 -0.116 0.000 1.028 16 K CA 0.039 56.294 56.287 -0.053 0.000 1.047 16 K CB 0.462 32.959 32.500 -0.006 0.000 0.821 16 K HN 0.283 nan 8.250 nan 0.000 0.513 17 V N 0.284 120.049 119.914 -0.250 0.000 2.300 17 V HA -0.043 4.077 4.120 0.000 0.000 0.241 17 V C 1.910 177.774 176.094 -0.383 0.000 1.034 17 V CA 1.706 63.744 62.300 -0.437 0.000 1.021 17 V CB -0.935 30.363 31.823 -0.875 0.000 0.662 17 V HN 0.495 nan 8.190 nan 0.000 0.458 18 G N 0.765 109.362 108.800 -0.338 0.000 2.752 18 G HA2 -0.437 3.523 3.960 0.000 0.000 0.349 18 G HA3 -0.437 3.523 3.960 0.000 0.000 0.349 18 G C 1.288 176.062 174.900 -0.209 0.000 1.181 18 G CA 1.342 46.317 45.100 -0.209 0.000 0.949 18 G HN 1.144 nan 8.290 nan 0.000 0.562 19 A N -1.347 121.365 122.820 -0.181 0.000 2.169 19 A HA 0.246 4.566 4.320 0.000 0.000 0.212 19 A C 1.778 179.173 177.584 -0.315 0.000 1.153 19 A CA 1.574 53.485 52.037 -0.210 0.000 0.756 19 A CB -0.321 18.563 19.000 -0.193 0.000 0.813 19 A HN 0.718 nan 8.150 nan 0.000 0.471 20 H N -0.581 118.214 119.070 -0.458 0.000 2.547 20 H HA 0.197 4.753 4.556 0.000 0.000 0.266 20 H C 2.255 177.083 175.328 -0.833 0.000 0.988 20 H CA 0.605 56.222 56.048 -0.720 0.000 1.147 20 H CB 0.071 29.139 29.762 -1.157 0.000 1.365 20 H HN 0.565 nan 8.280 nan 0.000 0.589 21 A N 0.720 123.270 122.820 -0.450 0.000 1.903 21 A HA -0.189 4.131 4.320 0.000 0.000 0.219 21 A C 2.761 180.272 177.584 -0.122 0.000 1.191 21 A CA 1.829 53.689 52.037 -0.294 0.000 0.638 21 A CB -1.083 17.817 19.000 -0.166 0.000 0.823 21 A HN 0.470 nan 8.150 nan 0.000 0.451 22 G N -1.054 107.684 108.800 -0.104 0.000 2.408 22 G HA2 -0.206 3.754 3.960 0.000 0.000 0.217 22 G HA3 -0.206 3.754 3.960 0.000 0.000 0.217 22 G C 1.504 176.404 174.900 0.001 0.000 1.150 22 G CA 1.038 46.120 45.100 -0.030 0.000 0.776 22 G HN 0.675 nan 8.290 nan 0.000 0.542 23 E N -0.452 119.730 120.200 -0.031 0.000 2.047 23 E HA -0.103 4.247 4.350 0.000 0.000 0.191 23 E C 2.064 178.763 176.600 0.164 0.000 0.987 23 E CA 0.561 56.995 56.400 0.057 0.000 0.799 23 E CB -0.257 29.479 29.700 0.061 0.000 0.752 23 E HN 0.694 nan 8.360 nan 0.000 0.449 24 Y N -0.287 119.943 120.300 -0.116 0.000 2.200 24 Y HA -0.119 4.431 4.550 0.000 0.000 0.290 24 Y C 2.535 178.414 175.900 -0.035 0.000 1.137 24 Y CA 0.308 58.319 58.100 -0.148 0.000 1.163 24 Y CB -0.221 38.109 38.460 -0.217 0.000 0.988 24 Y HN 0.228 nan 8.280 nan 0.000 0.518 25 G N -0.246 108.663 108.800 0.181 0.000 2.422 25 G HA2 -0.202 3.758 3.960 0.000 0.000 0.218 25 G HA3 -0.202 3.758 3.960 0.000 0.000 0.218 25 G C 1.770 176.729 174.900 0.097 0.000 1.140 25 G CA 0.831 46.019 45.100 0.146 0.000 0.775 25 G HN 0.440 nan 8.290 nan 0.000 0.545 26 A N 0.441 123.320 122.820 0.099 0.000 1.929 26 A HA 0.098 4.419 4.320 0.000 0.000 0.216 26 A C 2.102 179.738 177.584 0.087 0.000 1.176 26 A CA 1.783 53.879 52.037 0.098 0.000 0.628 26 A CB -0.301 18.757 19.000 0.096 0.000 0.816 26 A HN 0.444 nan 8.150 nan 0.000 0.444 27 E N -0.046 120.205 120.200 0.084 0.000 2.107 27 E HA -0.070 4.280 4.350 0.000 0.000 0.191 27 E C 2.119 178.726 176.600 0.011 0.000 0.982 27 E CA 0.843 57.281 56.400 0.065 0.000 0.809 27 E CB -0.201 29.538 29.700 0.065 0.000 0.756 27 E HN 0.522 nan 8.360 nan 0.000 0.459 28 A N 1.044 123.864 122.820 0.001 0.000 1.902 28 A HA -0.143 4.177 4.320 0.000 0.000 0.217 28 A C 2.170 179.686 177.584 -0.112 0.000 1.181 28 A CA 0.987 53.001 52.037 -0.038 0.000 0.623 28 A CB -0.587 18.417 19.000 0.006 0.000 0.818 28 A HN 0.294 nan 8.150 nan 0.000 0.443 29 L N -1.007 120.134 121.223 -0.137 0.000 2.056 29 L HA -0.169 4.171 4.340 0.000 0.000 0.207 29 L C 2.702 179.321 176.870 -0.418 0.000 1.078 29 L CA 1.713 56.324 54.840 -0.382 0.000 0.749 29 L CB -0.412 41.510 42.059 -0.228 0.000 0.901 29 L HN 0.558 nan 8.230 nan 0.000 0.433 30 E N 0.272 120.447 120.200 -0.042 0.000 2.110 30 E HA -0.224 4.127 4.350 0.000 0.000 0.193 30 E C 2.320 178.943 176.600 0.038 0.000 0.988 30 E CA 0.956 57.430 56.400 0.124 0.000 0.804 30 E CB 0.159 29.951 29.700 0.154 0.000 0.745 30 E HN 0.382 nan 8.360 nan 0.000 0.458 31 R N -0.089 120.387 120.500 -0.041 0.000 2.092 31 R HA -0.081 4.260 4.340 0.000 0.000 0.231 31 R C 2.474 178.730 176.300 -0.074 0.000 1.119 31 R CA 1.461 57.522 56.100 -0.064 0.000 0.970 31 R CB -0.219 30.032 30.300 -0.081 0.000 0.864 31 R HN 0.294 nan 8.270 nan 0.000 0.440 32 M N -0.145 119.390 119.600 -0.108 0.000 2.156 32 M HA -0.108 4.373 4.480 0.000 0.000 0.264 32 M C 1.230 177.551 176.300 0.035 0.000 1.067 32 M CA 1.655 56.942 55.300 -0.022 0.000 1.131 32 M CB 0.060 32.547 32.600 -0.189 0.000 1.368 32 M HN 0.013 nan 8.290 nan 0.000 0.416 33 F N 0.668 120.651 119.950 0.054 0.000 2.216 33 F HA -0.136 4.391 4.527 0.000 0.000 0.300 33 F C 2.046 177.854 175.800 0.014 0.000 1.085 33 F CA 1.174 59.199 58.000 0.042 0.000 1.326 33 F CB -0.936 38.067 39.000 0.005 0.000 1.027 33 F HN 0.144 nan 8.300 nan 0.000 0.497 34 L N -1.572 119.737 121.223 0.144 0.000 2.127 34 L HA -0.110 4.230 4.340 0.000 0.000 0.203 34 L C 2.451 179.266 176.870 -0.092 0.000 1.080 34 L CA 0.882 55.739 54.840 0.028 0.000 0.768 34 L CB -0.593 41.464 42.059 -0.004 0.000 0.924 34 L HN -0.046 nan 8.230 nan 0.000 0.444 35 S N -0.651 114.902 115.700 -0.245 0.000 2.371 35 S HA 0.001 4.471 4.470 0.000 0.000 0.224 35 S C 0.297 174.414 174.600 -0.806 0.000 1.029 35 S CA 0.998 58.818 58.200 -0.634 0.000 0.978 35 S CB -0.051 62.546 63.200 -1.005 0.000 0.833 35 S HN 0.188 nan 8.310 nan 0.000 0.466 36 F N 0.533 120.536 119.950 0.088 0.000 2.552 36 F HA 0.397 4.924 4.527 0.001 0.000 0.369 36 F C -2.381 173.503 175.800 0.139 0.000 1.112 36 F CA -2.179 55.881 58.000 0.100 0.000 1.129 36 F CB 1.360 40.415 39.000 0.092 0.000 1.360 36 F HN -0.057 nan 8.300 nan 0.000 0.473 37 P HA -0.135 nan 4.420 nan 0.000 0.225 37 P C 1.628 179.059 177.300 0.217 0.000 1.148 37 P CA 1.303 64.521 63.100 0.196 0.000 0.779 37 P CB -0.026 31.745 31.700 0.118 0.000 0.780 38 T N -4.478 110.217 114.554 0.236 0.000 3.035 38 T HA -0.108 4.242 4.350 0.000 0.000 0.268 38 T C 1.648 176.528 174.700 0.300 0.000 1.109 38 T CA 1.596 63.825 62.100 0.216 0.000 1.119 38 T CB -1.555 67.427 68.868 0.191 0.000 0.900 38 T HN 0.201 nan 8.240 nan 0.000 0.503 39 T N -0.125 114.657 114.554 0.380 0.000 3.055 39 T HA 0.120 4.470 4.350 0.000 0.000 0.265 39 T C 1.762 176.850 174.700 0.648 0.000 1.111 39 T CA 0.340 62.740 62.100 0.500 0.000 1.118 39 T CB -0.374 68.724 68.868 0.382 0.000 0.909 39 T HN 0.411 nan 8.240 nan 0.000 0.501 40 K N 1.417 122.097 120.400 0.467 0.000 2.211 40 K HA -0.054 4.266 4.320 0.000 0.000 0.203 40 K C 2.592 179.322 176.600 0.218 0.000 1.050 40 K CA 1.574 58.021 56.287 0.266 0.000 0.945 40 K CB -0.455 32.087 32.500 0.069 0.000 0.732 40 K HN 0.659 nan 8.250 nan 0.000 0.451 41 T N -1.734 112.922 114.554 0.169 0.000 3.025 41 T HA -0.149 4.201 4.350 0.000 0.000 0.270 41 T C 1.500 176.123 174.700 -0.128 0.000 1.126 41 T CA 0.891 62.982 62.100 -0.016 0.000 1.105 41 T CB -0.317 68.477 68.868 -0.124 0.000 0.884 41 T HN 0.197 nan 8.240 nan 0.000 0.522 42 Y N -0.070 120.258 120.300 0.047 0.000 2.523 42 Y HA 0.401 4.951 4.550 0.000 0.000 0.279 42 Y C 0.473 176.124 175.900 -0.414 0.000 1.139 42 Y CA -0.500 57.496 58.100 -0.173 0.000 1.296 42 Y CB 0.192 38.523 38.460 -0.216 0.000 1.045 42 Y HN 0.241 nan 8.280 nan 0.000 0.538 43 F N 0.884 120.853 119.950 0.032 0.000 2.597 43 F HA 0.337 4.864 4.527 0.000 0.000 0.336 43 F C -1.895 173.857 175.800 -0.080 0.000 1.432 43 F CA -2.095 55.789 58.000 -0.192 0.000 1.120 43 F CB 0.797 39.456 39.000 -0.570 0.000 1.253 43 F HN -0.108 nan 8.300 nan 0.000 0.546 44 P HA -0.111 nan 4.420 nan 0.000 0.240 44 P C 0.863 178.292 177.300 0.214 0.000 1.190 44 P CA 1.125 64.317 63.100 0.154 0.000 0.781 44 P CB -0.062 31.691 31.700 0.087 0.000 0.931 45 H N -2.379 116.776 119.070 0.141 0.000 2.517 45 H HA 0.311 4.867 4.556 0.000 0.000 0.282 45 H C -0.262 175.286 175.328 0.366 0.000 1.023 45 H CA -0.797 55.369 56.048 0.196 0.000 1.169 45 H CB -1.046 28.819 29.762 0.171 0.000 1.454 45 H HN 0.093 nan 8.280 nan 0.000 0.556 46 F N 1.149 120.939 119.950 -0.267 0.000 2.522 46 F HA 0.233 4.760 4.527 0.000 0.000 0.324 46 F C -0.012 175.689 175.800 -0.166 0.000 1.077 46 F CA -1.428 56.419 58.000 -0.254 0.000 0.944 46 F CB 2.026 40.850 39.000 -0.292 0.000 1.175 46 F HN -0.030 nan 8.300 nan 0.000 0.468 47 D N 3.275 123.648 120.400 -0.045 0.000 2.313 47 D HA 0.251 4.891 4.640 0.000 0.000 0.239 47 D C -0.007 176.256 176.300 -0.062 0.000 1.142 47 D CA 0.025 53.988 54.000 -0.060 0.000 0.847 47 D CB 0.957 41.702 40.800 -0.092 0.000 1.082 47 D HN 0.461 nan 8.370 nan 0.000 0.480 48 L N 2.560 123.732 121.223 -0.084 0.000 2.700 48 L HA 0.146 4.486 4.340 0.000 0.000 0.234 48 L C 0.938 177.779 176.870 -0.048 0.000 1.156 48 L CA -0.336 54.418 54.840 -0.144 0.000 0.946 48 L CB -0.244 41.604 42.059 -0.351 0.000 1.216 48 L HN 0.297 nan 8.230 nan 0.000 0.493 49 S N -1.865 113.824 115.700 -0.019 0.000 2.593 49 S HA 0.068 4.538 4.470 0.000 0.000 0.269 49 S C 0.060 174.699 174.600 0.065 0.000 1.334 49 S CA -0.545 57.670 58.200 0.025 0.000 1.015 49 S CB 0.594 63.798 63.200 0.008 0.000 0.912 49 S HN 0.276 nan 8.310 nan 0.000 0.541 50 H N 0.678 119.754 119.070 0.010 0.000 3.034 50 H HA 0.377 4.933 4.556 0.000 0.000 0.324 50 H C 1.546 176.881 175.328 0.013 0.000 1.015 50 H CA 1.297 57.357 56.048 0.020 0.000 1.429 50 H CB -0.280 29.493 29.762 0.017 0.000 1.429 50 H HN 1.203 nan 8.280 nan 0.000 0.585 51 G N 3.211 111.699 108.800 -0.520 0.000 2.143 51 G HA2 -0.299 3.661 3.960 0.000 0.000 0.249 51 G HA3 -0.299 3.661 3.960 0.000 0.000 0.249 51 G C 0.452 175.247 174.900 -0.174 0.000 0.981 51 G CA 0.431 45.281 45.100 -0.417 0.000 0.665 51 G HN 0.911 nan 8.290 nan 0.000 0.528 52 S N 0.064 115.703 115.700 -0.103 0.000 2.552 52 S HA 0.537 5.007 4.470 0.000 0.000 0.289 52 S C 1.849 176.404 174.600 -0.075 0.000 1.304 52 S CA 0.733 58.886 58.200 -0.077 0.000 1.063 52 S CB 0.995 64.162 63.200 -0.055 0.000 0.848 52 S HN 1.647 nan 8.310 nan 0.000 0.499 53 A N 4.290 127.052 122.820 -0.095 0.000 2.014 53 A HA -0.037 4.283 4.320 0.000 0.000 0.218 53 A C 2.147 179.661 177.584 -0.116 0.000 1.163 53 A CA 1.180 53.163 52.037 -0.090 0.000 0.652 53 A CB -0.472 18.474 19.000 -0.091 0.000 0.808 53 A HN 0.940 nan 8.150 nan 0.000 0.449 54 Q N -0.621 119.049 119.800 -0.216 0.000 2.083 54 Q HA -0.064 4.276 4.340 0.000 0.000 0.198 54 Q C 2.074 177.976 176.000 -0.164 0.000 0.969 54 Q CA 1.475 57.025 55.803 -0.422 0.000 0.838 54 Q CB -0.162 27.995 28.738 -0.968 0.000 0.900 54 Q HN 0.491 nan 8.270 nan 0.000 0.436 55 V N 0.843 120.761 119.914 0.008 0.000 2.427 55 V HA -0.213 3.907 4.120 0.000 0.000 0.248 55 V C 2.075 178.273 176.094 0.174 0.000 1.051 55 V CA 1.563 63.993 62.300 0.216 0.000 1.048 55 V CB -0.309 31.640 31.823 0.209 0.000 0.666 55 V HN 0.167 nan 8.190 nan 0.000 0.456 56 K N 1.001 121.449 120.400 0.081 0.000 2.097 56 K HA -0.040 4.281 4.320 0.000 0.000 0.205 56 K C 2.065 178.709 176.600 0.072 0.000 1.050 56 K CA 1.422 57.745 56.287 0.060 0.000 0.938 56 K CB -0.901 31.607 32.500 0.013 0.000 0.718 56 K HN 0.429 nan 8.250 nan 0.000 0.442 57 G N -1.457 107.384 108.800 0.068 0.000 2.421 57 G HA2 -0.243 3.718 3.960 0.000 0.000 0.217 57 G HA3 -0.243 3.718 3.960 0.000 0.000 0.217 57 G C 1.406 176.409 174.900 0.172 0.000 1.143 57 G CA 0.856 46.005 45.100 0.083 0.000 0.784 57 G HN 0.397 nan 8.290 nan 0.000 0.541 58 H N 0.479 119.640 119.070 0.151 0.000 2.436 58 H HA 0.096 4.652 4.556 0.000 0.000 0.294 58 H C 2.652 178.094 175.328 0.190 0.000 1.048 58 H CA 1.344 57.542 56.048 0.250 0.000 1.353 58 H CB -0.271 29.760 29.762 0.449 0.000 1.414 58 H HN 0.226 nan 8.280 nan 0.000 0.536 59 G N -0.052 108.847 108.800 0.166 0.000 2.471 59 G HA2 -0.258 3.703 3.960 0.000 0.000 0.219 59 G HA3 -0.258 3.703 3.960 0.000 0.000 0.219 59 G C 1.715 176.655 174.900 0.066 0.000 1.125 59 G CA 0.888 46.045 45.100 0.094 0.000 0.775 59 G HN 0.304 nan 8.290 nan 0.000 0.548 60 K N 0.991 121.427 120.400 0.059 0.000 2.062 60 K HA 0.084 4.405 4.320 0.000 0.000 0.205 60 K C 2.342 178.972 176.600 0.050 0.000 1.051 60 K CA 1.115 57.432 56.287 0.049 0.000 0.941 60 K CB -0.247 32.278 32.500 0.041 0.000 0.719 60 K HN 0.211 nan 8.250 nan 0.000 0.440 61 K N -0.108 120.304 120.400 0.019 0.000 2.097 61 K HA -0.066 4.254 4.320 0.000 0.000 0.206 61 K C 1.967 178.566 176.600 -0.002 0.000 1.049 61 K CA 1.372 57.660 56.287 0.003 0.000 0.933 61 K CB -0.127 32.352 32.500 -0.034 0.000 0.717 61 K HN -0.048 nan 8.250 nan 0.000 0.442 62 V N 1.413 121.299 119.914 -0.048 0.000 2.270 62 V HA -0.233 3.887 4.120 0.000 0.000 0.245 62 V C 2.366 178.535 176.094 0.124 0.000 1.043 62 V CA 2.087 64.396 62.300 0.016 0.000 1.014 62 V CB -0.649 31.176 31.823 0.003 0.000 0.645 62 V HN 0.350 nan 8.190 nan 0.000 0.447 63 A N -0.377 122.553 122.820 0.182 0.000 1.972 63 A HA -0.232 4.088 4.320 0.000 0.000 0.219 63 A C 1.951 179.740 177.584 0.342 0.000 1.169 63 A CA 1.897 54.145 52.037 0.351 0.000 0.635 63 A CB -0.549 18.624 19.000 0.288 0.000 0.810 63 A HN 0.542 nan 8.150 nan 0.000 0.446 64 D N -0.088 120.432 120.400 0.200 0.000 2.183 64 D HA 0.025 4.665 4.640 0.000 0.000 0.203 64 D C 2.132 178.531 176.300 0.166 0.000 0.969 64 D CA 1.284 55.388 54.000 0.173 0.000 0.842 64 D CB -0.219 40.648 40.800 0.113 0.000 0.957 64 D HN 0.434 nan 8.370 nan 0.000 0.484 65 A N 0.315 123.219 122.820 0.139 0.000 1.930 65 A HA -0.010 4.310 4.320 0.000 0.000 0.215 65 A C 2.285 179.933 177.584 0.108 0.000 1.176 65 A CA 0.492 52.596 52.037 0.111 0.000 0.632 65 A CB -0.502 18.551 19.000 0.088 0.000 0.819 65 A HN 0.178 nan 8.150 nan 0.000 0.445 66 L N -0.690 120.603 121.223 0.115 0.000 2.217 66 L HA -0.101 4.239 4.340 0.000 0.000 0.211 66 L C 2.543 179.418 176.870 0.008 0.000 1.107 66 L CA 1.494 56.350 54.840 0.026 0.000 0.783 66 L CB -0.510 41.482 42.059 -0.112 0.000 0.919 66 L HN 0.323 nan 8.230 nan 0.000 0.442 67 T N -1.158 113.529 114.554 0.222 0.000 2.904 67 T HA -0.149 4.201 4.350 0.000 0.000 0.267 67 T C 1.728 176.545 174.700 0.195 0.000 1.059 67 T CA 1.074 63.360 62.100 0.311 0.000 1.137 67 T CB -0.224 68.917 68.868 0.455 0.000 0.879 67 T HN 0.365 nan 8.240 nan 0.000 0.467 68 N N 0.881 119.697 118.700 0.194 0.000 2.244 68 N HA -0.066 4.674 4.740 0.000 0.000 0.183 68 N C 2.055 177.741 175.510 0.293 0.000 1.016 68 N CA 1.004 54.197 53.050 0.239 0.000 0.866 68 N CB -0.068 38.534 38.487 0.192 0.000 0.980 68 N HN 0.363 nan 8.380 nan 0.000 0.430 69 A N 0.551 123.496 122.820 0.207 0.000 1.968 69 A HA -0.008 4.313 4.320 0.000 0.000 0.217 69 A C 2.273 180.023 177.584 0.276 0.000 1.169 69 A CA 0.787 52.961 52.037 0.228 0.000 0.638 69 A CB -0.424 18.676 19.000 0.167 0.000 0.812 69 A HN 0.188 nan 8.150 nan 0.000 0.446 70 V N -0.396 119.603 119.914 0.142 0.000 2.667 70 V HA -0.140 3.980 4.120 0.000 0.000 0.252 70 V C 2.848 178.933 176.094 -0.014 0.000 1.065 70 V CA 1.622 63.877 62.300 -0.075 0.000 1.083 70 V CB -0.821 30.832 31.823 -0.282 0.000 0.692 70 V HN 0.584 nan 8.190 nan 0.000 0.468 71 A N -0.802 122.030 122.820 0.021 0.000 2.021 71 A HA -0.078 4.242 4.320 0.000 0.000 0.216 71 A C 1.488 178.938 177.584 -0.222 0.000 1.163 71 A CA 0.946 52.923 52.037 -0.101 0.000 0.676 71 A CB -0.422 18.500 19.000 -0.129 0.000 0.818 71 A HN 0.688 nan 8.150 nan 0.000 0.453 72 H N -1.609 117.492 119.070 0.053 0.000 2.490 72 H HA 0.317 4.873 4.556 0.000 0.000 0.285 72 H C 1.093 176.453 175.328 0.054 0.000 1.127 72 H CA 0.073 56.149 56.048 0.046 0.000 0.993 72 H CB 0.656 30.445 29.762 0.046 0.000 1.653 72 H HN 0.142 nan 8.280 nan 0.000 0.557 73 V N 0.173 120.164 119.914 0.129 0.000 2.594 73 V HA -0.227 3.894 4.120 0.000 0.000 0.253 73 V C 1.247 177.391 176.094 0.084 0.000 1.069 73 V CA 2.071 64.448 62.300 0.129 0.000 1.082 73 V CB 0.071 31.953 31.823 0.099 0.000 0.680 73 V HN 0.567 nan 8.190 nan 0.000 0.469 74 D N -0.438 119.999 120.400 0.062 0.000 2.277 74 D HA -0.007 4.633 4.640 0.000 0.000 0.208 74 D C 0.741 177.062 176.300 0.035 0.000 0.962 74 D CA 1.027 55.050 54.000 0.039 0.000 0.865 74 D CB 0.080 40.897 40.800 0.028 0.000 0.939 74 D HN 0.480 nan 8.370 nan 0.000 0.510 75 D N -0.446 119.990 120.400 0.060 0.000 2.735 75 D HA 0.166 4.806 4.640 0.000 0.000 0.291 75 D C 1.020 177.345 176.300 0.041 0.000 1.205 75 D CA -0.128 53.895 54.000 0.039 0.000 0.777 75 D CB 0.096 40.926 40.800 0.049 0.000 1.234 75 D HN -0.136 nan 8.370 nan 0.000 0.520 76 M N 0.179 119.789 119.600 0.017 0.000 2.175 76 M HA 0.012 4.492 4.480 0.000 0.000 0.264 76 M C -0.863 175.420 176.300 -0.028 0.000 1.063 76 M CA 1.279 56.581 55.300 0.003 0.000 1.119 76 M CB -0.773 31.814 32.600 -0.022 0.000 1.377 76 M HN 0.112 nan 8.290 nan 0.000 0.415 77 P HA -0.156 nan 4.420 nan 0.000 0.218 77 P C 0.932 178.272 177.300 0.066 0.000 1.148 77 P CA 1.208 64.224 63.100 -0.139 0.000 0.822 77 P CB -0.261 31.207 31.700 -0.386 0.000 0.784 78 N N -0.768 117.945 118.700 0.022 0.000 2.250 78 N HA -0.094 4.646 4.740 0.000 0.000 0.181 78 N C 1.556 177.063 175.510 -0.006 0.000 1.017 78 N CA 0.992 54.064 53.050 0.037 0.000 0.866 78 N CB -0.093 38.401 38.487 0.012 0.000 0.985 78 N HN -0.026 nan 8.380 nan 0.000 0.429 79 A N 1.480 124.265 122.820 -0.059 0.000 1.854 79 A HA 0.027 4.347 4.320 0.000 0.000 0.214 79 A C 1.849 179.397 177.584 -0.060 0.000 1.192 79 A CA 0.737 52.678 52.037 -0.161 0.000 0.611 79 A CB -0.570 18.289 19.000 -0.235 0.000 0.832 79 A HN 0.294 nan 8.150 nan 0.000 0.442 80 L N 0.134 121.361 121.223 0.007 0.000 2.672 80 L HA 0.108 4.449 4.340 0.000 0.000 0.236 80 L C 2.082 179.002 176.870 0.083 0.000 1.186 80 L CA 0.193 55.058 54.840 0.040 0.000 0.977 80 L CB -0.277 41.799 42.059 0.029 0.000 1.203 80 L HN 0.362 nan 8.230 nan 0.000 0.448 81 S N 1.070 116.823 115.700 0.087 0.000 2.380 81 S HA -0.275 4.195 4.470 0.000 0.000 0.229 81 S C 2.178 176.766 174.600 -0.020 0.000 1.043 81 S CA 1.875 60.113 58.200 0.063 0.000 1.038 81 S CB 0.103 63.340 63.200 0.062 0.000 0.872 81 S HN 0.610 nan 8.310 nan 0.000 0.456 82 A N 0.558 123.386 122.820 0.014 0.000 1.929 82 A HA 0.177 4.497 4.320 0.000 0.000 0.216 82 A C 2.120 179.742 177.584 0.062 0.000 1.176 82 A CA 0.881 52.932 52.037 0.022 0.000 0.628 82 A CB -0.515 18.504 19.000 0.032 0.000 0.816 82 A HN 0.544 nan 8.150 nan 0.000 0.444 83 L N -0.458 120.825 121.223 0.100 0.000 2.156 83 L HA -0.119 4.221 4.340 0.000 0.000 0.208 83 L C 2.916 179.940 176.870 0.256 0.000 1.095 83 L CA 1.290 56.258 54.840 0.213 0.000 0.770 83 L CB -0.304 41.861 42.059 0.175 0.000 0.914 83 L HN 0.550 nan 8.230 nan 0.000 0.439 84 S N -0.167 115.590 115.700 0.094 0.000 2.356 84 S HA -0.254 4.216 4.470 0.000 0.000 0.223 84 S C 1.862 176.467 174.600 0.008 0.000 1.032 84 S CA 1.749 59.962 58.200 0.021 0.000 1.005 84 S CB -0.221 62.915 63.200 -0.107 0.000 0.867 84 S HN 0.420 nan 8.310 nan 0.000 0.449 85 D N 0.866 121.245 120.400 -0.035 0.000 2.123 85 D HA -0.096 4.545 4.640 0.000 0.000 0.196 85 D C 2.027 178.367 176.300 0.067 0.000 0.992 85 D CA 1.004 55.008 54.000 0.006 0.000 0.833 85 D CB -0.452 40.343 40.800 -0.010 0.000 0.954 85 D HN 0.398 nan 8.370 nan 0.000 0.455 86 L N 0.206 121.472 121.223 0.071 0.000 1.988 86 L HA -0.187 4.153 4.340 0.000 0.000 0.207 86 L C 2.071 178.947 176.870 0.009 0.000 1.071 86 L CA 1.898 56.747 54.840 0.015 0.000 0.744 86 L CB -0.972 41.087 42.059 0.001 0.000 0.893 86 L HN 0.131 nan 8.230 nan 0.000 0.433 87 H N -0.190 118.926 119.070 0.076 0.000 2.357 87 H HA -0.004 4.552 4.556 0.000 0.000 0.301 87 H C 2.160 177.553 175.328 0.109 0.000 1.082 87 H CA 1.752 57.874 56.048 0.124 0.000 1.342 87 H CB -0.135 29.777 29.762 0.249 0.000 1.389 87 H HN 0.507 nan 8.280 nan 0.000 0.511 88 A N -0.153 122.787 122.820 0.200 0.000 1.878 88 A HA -0.121 4.200 4.320 0.000 0.000 0.213 88 A C 2.065 179.735 177.584 0.144 0.000 1.192 88 A CA 1.564 53.677 52.037 0.127 0.000 0.619 88 A CB -0.435 18.599 19.000 0.056 0.000 0.837 88 A HN 0.446 nan 8.150 nan 0.000 0.446 89 H N -0.146 118.928 119.070 0.006 0.000 2.287 89 H HA 0.123 4.679 4.556 0.000 0.000 0.309 89 H C 1.901 177.226 175.328 -0.005 0.000 1.059 89 H CA 1.957 57.999 56.048 -0.010 0.000 1.357 89 H CB -0.153 29.587 29.762 -0.037 0.000 1.409 89 H HN 0.287 nan 8.280 nan 0.000 0.515 90 K N -0.064 120.261 120.400 -0.126 0.000 2.007 90 K HA 0.070 4.390 4.320 0.000 0.000 0.206 90 K C 2.457 178.999 176.600 -0.096 0.000 1.047 90 K CA 1.250 57.417 56.287 -0.200 0.000 0.937 90 K CB -0.196 32.192 32.500 -0.186 0.000 0.718 90 K HN 0.205 nan 8.250 nan 0.000 0.438 91 L N 0.083 121.279 121.223 -0.046 0.000 2.341 91 L HA 0.102 4.442 4.340 0.000 0.000 0.214 91 L C 0.028 176.955 176.870 0.094 0.000 1.115 91 L CA 0.121 54.957 54.840 -0.006 0.000 0.820 91 L CB -0.130 41.902 42.059 -0.045 0.000 0.944 91 L HN 0.204 nan 8.230 nan 0.000 0.452 92 R N 0.111 120.677 120.500 0.110 0.000 3.264 92 R HA -0.134 4.206 4.340 0.000 0.000 0.251 92 R C -0.539 175.898 176.300 0.229 0.000 0.971 92 R CA -0.159 56.028 56.100 0.145 0.000 0.658 92 R CB -2.166 28.196 30.300 0.103 0.000 1.095 92 R HN 0.074 nan 8.270 nan 0.000 0.443 93 V N 1.079 121.141 119.914 0.247 0.000 2.521 93 V HA -0.009 4.111 4.120 0.000 0.000 0.286 93 V C 1.115 177.345 176.094 0.226 0.000 1.034 93 V CA -0.055 62.380 62.300 0.225 0.000 1.045 93 V CB 1.103 33.026 31.823 0.165 0.000 0.974 93 V HN 0.186 nan 8.190 nan 0.000 0.480 94 D N 6.624 127.160 120.400 0.227 0.000 2.371 94 D HA 0.121 4.761 4.640 0.000 0.000 0.256 94 D C -1.522 174.887 176.300 0.181 0.000 1.193 94 D CA -1.687 52.423 54.000 0.184 0.000 0.881 94 D CB 1.945 42.868 40.800 0.206 0.000 1.143 94 D HN 0.253 nan 8.370 nan 0.000 0.473 95 P HA -0.172 nan 4.420 nan 0.000 0.218 95 P C 1.461 178.849 177.300 0.146 0.000 1.146 95 P CA 0.603 63.782 63.100 0.130 0.000 0.820 95 P CB 0.357 32.064 31.700 0.012 0.000 0.778 96 V N -0.522 119.444 119.914 0.087 0.000 2.407 96 V HA -0.269 3.851 4.120 0.000 0.000 0.248 96 V C 1.798 177.890 176.094 -0.003 0.000 1.055 96 V CA 2.123 64.439 62.300 0.027 0.000 1.049 96 V CB -1.537 30.291 31.823 0.009 0.000 0.662 96 V HN 0.180 nan 8.190 nan 0.000 0.455 97 N N -0.174 118.532 118.700 0.011 0.000 2.272 97 N HA -0.139 4.601 4.740 0.000 0.000 0.185 97 N C 1.613 177.032 175.510 -0.152 0.000 1.014 97 N CA 1.287 54.278 53.050 -0.099 0.000 0.870 97 N CB -0.283 38.076 38.487 -0.213 0.000 0.975 97 N HN 0.441 nan 8.380 nan 0.000 0.433 98 F N 1.113 121.003 119.950 -0.101 0.000 2.293 98 F HA 0.060 4.588 4.527 0.001 0.000 0.297 98 F C 2.048 177.802 175.800 -0.076 0.000 1.089 98 F CA 0.824 58.770 58.000 -0.090 0.000 1.377 98 F CB 0.089 39.031 39.000 -0.097 0.000 1.051 98 F HN -0.089 nan 8.300 nan 0.000 0.511 99 K N 0.133 120.592 120.400 0.098 0.000 2.148 99 K HA -0.081 4.239 4.320 0.000 0.000 0.204 99 K C 1.926 178.519 176.600 -0.013 0.000 1.050 99 K CA 1.036 57.341 56.287 0.030 0.000 0.942 99 K CB -0.240 32.249 32.500 -0.017 0.000 0.724 99 K HN 0.299 nan 8.250 nan 0.000 0.446 100 L N 0.424 121.578 121.223 -0.116 0.000 2.072 100 L HA -0.149 4.192 4.340 0.000 0.000 0.205 100 L C 2.353 179.225 176.870 0.005 0.000 1.079 100 L CA 0.469 55.181 54.840 -0.213 0.000 0.752 100 L CB -0.376 41.384 42.059 -0.499 0.000 0.906 100 L HN 0.137 nan 8.230 nan 0.000 0.436 101 L N -0.633 120.564 121.223 -0.044 0.000 2.056 101 L HA -0.105 4.235 4.340 0.000 0.000 0.207 101 L C 2.572 179.455 176.870 0.022 0.000 1.078 101 L CA 1.625 56.437 54.840 -0.046 0.000 0.749 101 L CB -0.484 41.485 42.059 -0.151 0.000 0.901 101 L HN 0.055 nan 8.230 nan 0.000 0.433 102 S N -1.162 114.573 115.700 0.058 0.000 2.370 102 S HA -0.276 4.194 4.470 0.000 0.000 0.226 102 S C 1.951 176.644 174.600 0.156 0.000 1.033 102 S CA 1.483 59.745 58.200 0.103 0.000 1.011 102 S CB -0.617 62.646 63.200 0.105 0.000 0.852 102 S HN 0.755 nan 8.310 nan 0.000 0.457 103 H N 0.739 119.854 119.070 0.076 0.000 2.321 103 H HA -0.031 4.526 4.556 0.000 0.000 0.300 103 H C 2.101 177.494 175.328 0.110 0.000 1.087 103 H CA 1.622 57.736 56.048 0.110 0.000 1.319 103 H CB -0.898 28.928 29.762 0.107 0.000 1.379 103 H HN 0.370 nan 8.280 nan 0.000 0.501 104 C N 0.079 119.309 119.300 -0.117 0.000 2.435 104 C HA -0.011 4.449 4.460 0.000 0.000 0.279 104 C C 3.019 177.947 174.990 -0.103 0.000 1.321 104 C CA 0.704 59.619 59.018 -0.171 0.000 1.752 104 C CB -1.152 26.559 27.740 -0.048 0.000 1.959 104 C HN 0.536 nan 8.230 nan 0.000 0.500 105 L N 0.047 121.265 121.223 -0.008 0.000 2.093 105 L HA -0.116 4.224 4.340 0.000 0.000 0.208 105 L C 2.493 179.396 176.870 0.055 0.000 1.085 105 L CA 1.292 56.170 54.840 0.063 0.000 0.755 105 L CB -0.387 41.755 42.059 0.139 0.000 0.904 105 L HN 0.369 nan 8.230 nan 0.000 0.435 106 L N -1.478 119.780 121.223 0.058 0.000 2.056 106 L HA -0.167 4.173 4.340 0.000 0.000 0.207 106 L C 2.464 179.210 176.870 -0.206 0.000 1.078 106 L CA 0.655 55.538 54.840 0.072 0.000 0.749 106 L CB -0.451 41.751 42.059 0.239 0.000 0.901 106 L HN 0.037 nan 8.230 nan 0.000 0.433 107 V N -0.431 119.345 119.914 -0.231 0.000 2.407 107 V HA -0.270 3.850 4.120 0.000 0.000 0.248 107 V C 2.538 178.455 176.094 -0.295 0.000 1.055 107 V CA 2.284 64.405 62.300 -0.298 0.000 1.049 107 V CB -0.638 31.000 31.823 -0.308 0.000 0.662 107 V HN 0.491 nan 8.190 nan 0.000 0.455 108 T N 0.303 114.721 114.554 -0.226 0.000 2.737 108 T HA -0.090 4.261 4.350 0.000 0.000 0.265 108 T C 1.878 176.384 174.700 -0.323 0.000 1.038 108 T CA 1.401 63.373 62.100 -0.214 0.000 1.144 108 T CB -0.254 68.514 68.868 -0.167 0.000 0.866 108 T HN 0.299 nan 8.240 nan 0.000 0.434 109 L N 0.740 121.780 121.223 -0.305 0.000 2.093 109 L HA -0.027 4.313 4.340 0.000 0.000 0.208 109 L C 2.995 179.572 176.870 -0.488 0.000 1.085 109 L CA 1.044 55.704 54.840 -0.301 0.000 0.755 109 L CB -0.596 41.444 42.059 -0.032 0.000 0.904 109 L HN 0.238 nan 8.230 nan 0.000 0.435 110 A N -0.064 122.244 122.820 -0.853 0.000 1.930 110 A HA -0.087 4.233 4.320 0.000 0.000 0.217 110 A C 2.436 179.718 177.584 -0.504 0.000 1.175 110 A CA 1.557 52.947 52.037 -1.077 0.000 0.627 110 A CB -0.559 17.680 19.000 -1.267 0.000 0.815 110 A HN 0.378 nan 8.150 nan 0.000 0.443 111 A N -2.260 120.324 122.820 -0.394 0.000 2.119 111 A HA -0.010 4.310 4.320 0.000 0.000 0.216 111 A C 1.901 179.245 177.584 -0.400 0.000 1.152 111 A CA 1.159 52.998 52.037 -0.330 0.000 0.708 111 A CB -0.519 18.306 19.000 -0.291 0.000 0.805 111 A HN 0.667 nan 8.150 nan 0.000 0.460 112 H N -1.783 117.066 119.070 -0.368 0.000 2.681 112 H HA 0.341 4.897 4.556 0.000 0.000 0.268 112 H C -0.317 174.879 175.328 -0.220 0.000 0.967 112 H CA 0.362 56.204 56.048 -0.342 0.000 1.233 112 H CB 0.543 29.906 29.762 -0.665 0.000 1.445 112 H HN 0.267 nan 8.280 nan 0.000 0.494 113 L N 2.218 123.385 121.223 -0.092 0.000 2.457 113 L HA 0.243 4.583 4.340 0.000 0.000 0.252 113 L C -2.019 174.848 176.870 -0.004 0.000 1.132 113 L CA -1.422 53.403 54.840 -0.025 0.000 0.938 113 L CB 2.122 44.195 42.059 0.023 0.000 1.246 113 L HN -0.081 nan 8.230 nan 0.000 0.476 114 P HA -0.083 nan 4.420 nan 0.000 0.221 114 P C 1.425 178.769 177.300 0.074 0.000 1.150 114 P CA 0.757 63.870 63.100 0.022 0.000 0.800 114 P CB 0.473 32.166 31.700 -0.012 0.000 0.787 115 A N -0.240 122.614 122.820 0.057 0.000 1.930 115 A HA -0.106 4.215 4.320 0.000 0.000 0.215 115 A C 1.951 179.582 177.584 0.079 0.000 1.176 115 A CA 1.275 53.347 52.037 0.058 0.000 0.632 115 A CB -0.833 18.189 19.000 0.037 0.000 0.819 115 A HN 0.070 nan 8.150 nan 0.000 0.445 116 E N -1.369 118.891 120.200 0.100 0.000 2.371 116 E HA 0.082 4.432 4.350 0.000 0.000 0.194 116 E C 0.177 176.883 176.600 0.177 0.000 1.012 116 E CA 0.109 56.579 56.400 0.117 0.000 0.860 116 E CB -0.109 29.658 29.700 0.111 0.000 0.811 116 E HN 0.520 nan 8.360 nan 0.000 0.502 117 F N 2.402 122.364 119.950 0.019 0.000 2.733 117 F HA 0.105 4.632 4.527 0.000 0.000 0.344 117 F C 0.202 176.026 175.800 0.040 0.000 1.179 117 F CA -0.458 57.555 58.000 0.021 0.000 1.316 117 F CB -0.579 38.408 39.000 -0.022 0.000 1.577 117 F HN -0.209 nan 8.300 nan 0.000 0.591 118 T N -0.164 114.380 114.554 -0.017 0.000 2.868 118 T HA 0.210 4.561 4.350 0.000 0.000 0.292 118 T C -1.541 173.080 174.700 -0.132 0.000 1.028 118 T CA -1.647 60.431 62.100 -0.036 0.000 1.059 118 T CB 1.252 70.115 68.868 -0.009 0.000 0.991 118 T HN 0.065 nan 8.240 nan 0.000 0.531 119 P HA -0.088 nan 4.420 nan 0.000 0.218 119 P C 1.484 178.720 177.300 -0.107 0.000 1.146 119 P CA 1.360 64.411 63.100 -0.082 0.000 0.813 119 P CB -0.196 31.480 31.700 -0.039 0.000 0.778 120 A N -1.031 121.741 122.820 -0.079 0.000 1.930 120 A HA -0.088 4.232 4.320 0.000 0.000 0.215 120 A C 2.206 179.751 177.584 -0.065 0.000 1.176 120 A CA 1.368 53.367 52.037 -0.065 0.000 0.632 120 A CB -1.384 17.593 19.000 -0.039 0.000 0.819 120 A HN 0.034 nan 8.150 nan 0.000 0.445 121 V N -0.467 119.401 119.914 -0.077 0.000 2.548 121 V HA -0.232 3.888 4.120 0.000 0.000 0.249 121 V C 2.333 178.375 176.094 -0.086 0.000 1.055 121 V CA 1.988 64.254 62.300 -0.057 0.000 1.065 121 V CB -1.126 30.682 31.823 -0.025 0.000 0.681 121 V HN 0.843 nan 8.190 nan 0.000 0.462 122 H N 0.542 119.358 119.070 -0.422 0.000 2.321 122 H HA -0.175 4.381 4.556 0.000 0.000 0.300 122 H C 2.278 177.499 175.328 -0.179 0.000 1.087 122 H CA 1.419 57.132 56.048 -0.560 0.000 1.319 122 H CB 0.141 29.414 29.762 -0.815 0.000 1.379 122 H HN 0.411 nan 8.280 nan 0.000 0.501 123 A N 0.291 123.051 122.820 -0.101 0.000 1.877 123 A HA -0.177 4.143 4.320 0.000 0.000 0.216 123 A C 2.599 180.179 177.584 -0.006 0.000 1.186 123 A CA 1.849 53.825 52.037 -0.101 0.000 0.620 123 A CB -0.833 18.101 19.000 -0.111 0.000 0.822 123 A HN 0.514 nan 8.150 nan 0.000 0.443 124 S N -0.144 115.561 115.700 0.009 0.000 2.382 124 S HA -0.086 4.384 4.470 0.000 0.000 0.228 124 S C 1.800 176.463 174.600 0.105 0.000 1.027 124 S CA 1.457 59.681 58.200 0.041 0.000 0.991 124 S CB -0.419 62.792 63.200 0.018 0.000 0.823 124 S HN 0.475 nan 8.310 nan 0.000 0.469 125 L N 0.949 122.251 121.223 0.131 0.000 2.109 125 L HA -0.093 4.247 4.340 0.000 0.000 0.207 125 L C 2.337 179.360 176.870 0.254 0.000 1.086 125 L CA 1.237 56.210 54.840 0.221 0.000 0.760 125 L CB -0.411 41.801 42.059 0.255 0.000 0.910 125 L HN 0.259 nan 8.230 nan 0.000 0.437 126 D N 0.038 120.558 120.400 0.201 0.000 2.144 126 D HA -0.182 4.458 4.640 0.000 0.000 0.200 126 D C 2.146 178.506 176.300 0.100 0.000 0.978 126 D CA 1.247 55.345 54.000 0.164 0.000 0.833 126 D CB 0.229 41.107 40.800 0.131 0.000 0.961 126 D HN 0.091 nan 8.370 nan 0.000 0.470 127 K N -0.816 119.637 120.400 0.089 0.000 2.097 127 K HA -0.087 4.233 4.320 0.000 0.000 0.205 127 K C 1.971 178.613 176.600 0.070 0.000 1.050 127 K CA 0.766 57.087 56.287 0.056 0.000 0.938 127 K CB -0.288 32.240 32.500 0.047 0.000 0.718 127 K HN 0.188 nan 8.250 nan 0.000 0.442 128 F N 2.057 121.995 119.950 -0.019 0.000 2.075 128 F HA -0.175 4.352 4.527 0.000 0.000 0.297 128 F C 1.739 177.508 175.800 -0.051 0.000 1.113 128 F CA 1.408 59.382 58.000 -0.044 0.000 1.218 128 F CB -0.338 38.627 39.000 -0.059 0.000 0.984 128 F HN -0.131 nan 8.300 nan 0.000 0.472 129 L N 0.013 121.144 121.223 -0.153 0.000 2.083 129 L HA -0.176 4.164 4.340 0.000 0.000 0.209 129 L C 2.782 179.540 176.870 -0.185 0.000 1.083 129 L CA 1.119 55.820 54.840 -0.231 0.000 0.752 129 L CB -1.226 40.840 42.059 0.012 0.000 0.899 129 L HN 0.287 nan 8.230 nan 0.000 0.433 130 A N -0.689 122.069 122.820 -0.102 0.000 1.930 130 A HA -0.161 4.159 4.320 0.000 0.000 0.217 130 A C 2.499 179.991 177.584 -0.153 0.000 1.175 130 A CA 1.936 53.918 52.037 -0.091 0.000 0.627 130 A CB -0.473 18.499 19.000 -0.047 0.000 0.815 130 A HN 0.370 nan 8.150 nan 0.000 0.443 131 S N -0.480 115.108 115.700 -0.187 0.000 2.383 131 S HA -0.090 4.380 4.470 0.000 0.000 0.227 131 S C 1.842 176.280 174.600 -0.270 0.000 1.026 131 S CA 1.298 59.377 58.200 -0.201 0.000 0.981 131 S CB -0.303 62.799 63.200 -0.164 0.000 0.818 131 S HN 0.340 nan 8.310 nan 0.000 0.472 132 V N 1.701 121.380 119.914 -0.392 0.000 2.358 132 V HA -0.119 4.001 4.120 0.000 0.000 0.246 132 V C 2.379 178.295 176.094 -0.296 0.000 1.047 132 V CA 1.724 63.796 62.300 -0.379 0.000 1.035 132 V CB -0.861 30.644 31.823 -0.530 0.000 0.658 132 V HN 0.420 nan 8.190 nan 0.000 0.452 133 S N -0.101 115.430 115.700 -0.281 0.000 2.368 133 S HA -0.216 4.254 4.470 0.000 0.000 0.225 133 S C 2.082 176.366 174.600 -0.526 0.000 1.030 133 S CA 1.997 59.935 58.200 -0.436 0.000 0.999 133 S CB -0.474 62.599 63.200 -0.211 0.000 0.844 133 S HN 0.679 nan 8.310 nan 0.000 0.459 134 T N 2.119 116.485 114.554 -0.313 0.000 2.746 134 T HA -0.062 4.288 4.350 0.000 0.000 0.267 134 T C 1.939 176.515 174.700 -0.207 0.000 1.039 134 T CA 1.263 63.220 62.100 -0.239 0.000 1.142 134 T CB -0.416 68.349 68.868 -0.172 0.000 0.866 134 T HN 0.202 nan 8.240 nan 0.000 0.444 135 V N 1.602 121.401 119.914 -0.192 0.000 2.307 135 V HA -0.054 4.067 4.120 0.000 0.000 0.245 135 V C 2.380 178.472 176.094 -0.004 0.000 1.045 135 V CA 1.363 63.617 62.300 -0.077 0.000 1.024 135 V CB -0.623 31.150 31.823 -0.084 0.000 0.651 135 V HN 0.468 nan 8.190 nan 0.000 0.449 136 L N 0.690 121.791 121.223 -0.204 0.000 2.465 136 L HA -0.046 4.294 4.340 0.000 0.000 0.224 136 L C 2.178 178.874 176.870 -0.289 0.000 1.145 136 L CA 1.586 56.281 54.840 -0.242 0.000 0.834 136 L CB -0.922 40.919 42.059 -0.364 0.000 0.944 136 L HN 0.561 nan 8.230 nan 0.000 0.451 137 T N -4.337 109.992 114.554 -0.374 0.000 3.069 137 T HA 0.111 4.461 4.350 0.000 0.000 0.252 137 T C 0.663 175.309 174.700 -0.090 0.000 1.053 137 T CA -0.126 61.810 62.100 -0.272 0.000 0.964 137 T CB -0.009 68.636 68.868 -0.371 0.000 1.005 137 T HN 0.234 nan 8.240 nan 0.000 0.532 138 S N 0.639 116.331 115.700 -0.013 0.000 2.502 138 S HA 0.595 5.066 4.470 0.000 0.000 0.304 138 S C -1.009 173.651 174.600 0.100 0.000 1.097 138 S CA -1.096 57.149 58.200 0.075 0.000 1.045 138 S CB 1.741 65.007 63.200 0.109 0.000 1.019 138 S HN 0.257 nan 8.310 nan 0.000 0.481 139 K N 2.573 122.985 120.400 0.020 0.000 2.273 139 K HA 0.257 4.577 4.320 0.000 0.000 0.287 139 K C -0.872 175.711 176.600 -0.028 0.000 1.089 139 K CA -0.384 55.842 56.287 -0.101 0.000 0.909 139 K CB 0.043 32.472 32.500 -0.117 0.000 1.123 139 K HN 0.843 nan 8.250 nan 0.000 0.473 140 Y N 0.482 120.752 120.300 -0.050 0.000 2.699 140 Y HA 0.413 4.963 4.550 0.000 0.000 0.282 140 Y C -0.148 175.728 175.900 -0.040 0.000 1.058 140 Y CA -1.111 56.961 58.100 -0.046 0.000 1.194 140 Y CB 0.160 38.594 38.460 -0.043 0.000 1.193 140 Y HN 0.197 nan 8.280 nan 0.000 0.562 141 R N 0.000 120.447 120.500 -0.088 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.060 56.100 -0.067 0.000 0.921 141 R CB 0.000 30.227 30.300 -0.122 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535