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 1j3z_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 0.000 176.099 176.094 0.009 0.000 1.182 1 V CA 0.000 62.298 62.300 -0.004 0.000 1.235 1 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 2 L N 4.326 125.561 121.223 0.021 0.000 2.369 2 L HA 0.394 4.734 4.340 0.000 0.000 0.279 2 L C 1.087 177.972 176.870 0.026 0.000 1.108 2 L CA 0.300 55.164 54.840 0.039 0.000 0.852 2 L CB 1.468 43.570 42.059 0.072 0.000 1.169 2 L HN 0.940 nan 8.230 nan 0.000 0.452 3 S N 3.708 119.419 115.700 0.019 0.000 2.603 3 S HA 0.278 4.748 4.470 0.000 0.000 0.268 3 S C -1.785 172.821 174.600 0.010 0.000 1.317 3 S CA -1.197 57.009 58.200 0.011 0.000 1.012 3 S CB 1.196 64.399 63.200 0.005 0.000 0.926 3 S HN 0.390 nan 8.310 nan 0.000 0.539 4 P HA -0.088 nan 4.420 nan 0.000 0.216 4 P C 1.501 178.799 177.300 -0.002 0.000 1.150 4 P CA 1.948 65.049 63.100 0.002 0.000 0.843 4 P CB -0.211 31.490 31.700 0.000 0.000 0.787 5 A N -0.336 122.483 122.820 -0.002 0.000 1.930 5 A HA -0.201 4.119 4.320 0.000 0.000 0.217 5 A C 2.003 179.584 177.584 -0.005 0.000 1.175 5 A CA 1.832 53.867 52.037 -0.005 0.000 0.627 5 A CB -1.267 17.730 19.000 -0.005 0.000 0.815 5 A HN 0.093 nan 8.150 nan 0.000 0.443 6 D N 0.033 120.434 120.400 0.001 0.000 2.117 6 D HA -0.135 4.505 4.640 0.000 0.000 0.197 6 D C 1.891 178.185 176.300 -0.011 0.000 0.987 6 D CA 1.432 55.435 54.000 0.006 0.000 0.829 6 D CB -0.253 40.565 40.800 0.029 0.000 0.961 6 D HN 0.497 nan 8.370 nan 0.000 0.460 7 K N 0.120 120.513 120.400 -0.011 0.000 2.057 7 K HA -0.069 4.251 4.320 0.000 0.000 0.207 7 K C 2.215 178.785 176.600 -0.049 0.000 1.049 7 K CA 1.151 57.417 56.287 -0.036 0.000 0.931 7 K CB -0.186 32.305 32.500 -0.015 0.000 0.714 7 K HN 0.028 nan 8.250 nan 0.000 0.440 8 T N 1.542 116.079 114.554 -0.027 0.000 2.684 8 T HA -0.132 4.218 4.350 0.000 0.000 0.267 8 T C 1.592 176.279 174.700 -0.022 0.000 1.036 8 T CA 1.480 63.567 62.100 -0.022 0.000 1.148 8 T CB -0.264 68.597 68.868 -0.012 0.000 0.863 8 T HN 0.205 nan 8.240 nan 0.000 0.436 9 N N 0.680 119.368 118.700 -0.021 0.000 2.142 9 N HA -0.038 4.702 4.740 0.000 0.000 0.186 9 N C 1.973 177.471 175.510 -0.019 0.000 1.023 9 N CA 0.683 53.726 53.050 -0.012 0.000 0.852 9 N CB -0.629 37.853 38.487 -0.009 0.000 0.998 9 N HN 0.210 nan 8.380 nan 0.000 0.424 10 V N 1.534 121.402 119.914 -0.076 0.000 2.307 10 V HA -0.181 3.939 4.120 0.000 0.000 0.245 10 V C 2.229 178.256 176.094 -0.112 0.000 1.045 10 V CA 1.457 63.654 62.300 -0.173 0.000 1.024 10 V CB -0.340 31.218 31.823 -0.442 0.000 0.651 10 V HN 0.266 nan 8.190 nan 0.000 0.449 11 K N 0.052 120.394 120.400 -0.096 0.000 2.063 11 K HA -0.162 4.158 4.320 0.000 0.000 0.208 11 K C 2.290 178.910 176.600 0.034 0.000 1.048 11 K CA 1.555 57.824 56.287 -0.030 0.000 0.928 11 K CB -0.415 32.063 32.500 -0.038 0.000 0.713 11 K HN 0.482 nan 8.250 nan 0.000 0.442 12 A N 1.301 124.135 122.820 0.023 0.000 1.873 12 A HA -0.111 4.209 4.320 0.000 0.000 0.215 12 A C 2.358 179.982 177.584 0.067 0.000 1.186 12 A CA 1.849 53.908 52.037 0.037 0.000 0.616 12 A CB -0.785 18.230 19.000 0.024 0.000 0.823 12 A HN 0.342 nan 8.150 nan 0.000 0.442 13 A N -1.653 121.221 122.820 0.091 0.000 1.902 13 A HA -0.205 4.115 4.320 0.000 0.000 0.217 13 A C 2.162 179.855 177.584 0.181 0.000 1.181 13 A CA 1.368 53.489 52.037 0.141 0.000 0.623 13 A CB -0.909 18.198 19.000 0.179 0.000 0.818 13 A HN 0.823 nan 8.150 nan 0.000 0.443 14 W N 0.574 121.865 121.300 -0.015 0.000 2.402 14 W HA -0.095 4.565 4.660 0.000 0.000 0.286 14 W C 2.137 178.652 176.519 -0.006 0.000 1.221 14 W CA 1.115 58.454 57.345 -0.010 0.000 1.257 14 W CB -0.248 29.174 29.460 -0.064 0.000 1.120 14 W HN 0.430 nan 8.180 nan 0.000 0.551 15 G N 0.990 109.848 108.800 0.098 0.000 2.440 15 G HA2 -0.372 3.588 3.960 0.000 0.000 0.218 15 G HA3 -0.372 3.588 3.960 0.000 0.000 0.218 15 G C 1.402 176.275 174.900 -0.045 0.000 1.154 15 G CA 1.517 46.626 45.100 0.014 0.000 0.767 15 G HN 0.169 nan 8.290 nan 0.000 0.552 16 K N 0.444 120.834 120.400 -0.017 0.000 2.057 16 K HA 0.014 4.334 4.320 0.000 0.000 0.206 16 K C 2.464 179.035 176.600 -0.048 0.000 1.050 16 K CA 1.255 57.536 56.287 -0.010 0.000 0.935 16 K CB -0.702 31.820 32.500 0.037 0.000 0.715 16 K HN 0.150 nan 8.250 nan 0.000 0.439 17 V N 0.474 120.306 119.914 -0.138 0.000 2.252 17 V HA -0.201 3.919 4.120 0.000 0.000 0.249 17 V C 1.835 177.711 176.094 -0.365 0.000 1.056 17 V CA 1.869 63.999 62.300 -0.283 0.000 1.022 17 V CB -1.577 29.818 31.823 -0.713 0.000 0.641 17 V HN 0.754 nan 8.190 nan 0.000 0.445 18 G N -0.007 108.560 108.800 -0.389 0.000 2.634 18 G HA2 -0.348 3.612 3.960 0.000 0.000 0.309 18 G HA3 -0.348 3.612 3.960 0.000 0.000 0.309 18 G C 1.054 175.718 174.900 -0.393 0.000 1.265 18 G CA 0.792 45.701 45.100 -0.319 0.000 0.998 18 G HN 1.287 nan 8.290 nan 0.000 0.551 19 A N -1.058 121.515 122.820 -0.411 0.000 2.209 19 A HA 0.153 4.473 4.320 0.000 0.000 0.212 19 A C 1.741 179.028 177.584 -0.495 0.000 1.158 19 A CA 1.848 53.645 52.037 -0.399 0.000 0.742 19 A CB -0.507 18.283 19.000 -0.349 0.000 0.790 19 A HN 0.699 nan 8.150 nan 0.000 0.472 20 H N -0.590 118.178 119.070 -0.505 0.000 2.556 20 H HA 0.187 4.743 4.556 0.000 0.000 0.268 20 H C 2.291 177.049 175.328 -0.950 0.000 0.996 20 H CA 0.628 56.191 56.048 -0.808 0.000 1.157 20 H CB -0.313 28.707 29.762 -1.237 0.000 1.355 20 H HN 0.558 nan 8.280 nan 0.000 0.597 21 A N 0.998 123.471 122.820 -0.578 0.000 1.873 21 A HA -0.178 4.142 4.320 0.000 0.000 0.218 21 A C 2.834 180.318 177.584 -0.167 0.000 1.193 21 A CA 1.852 53.636 52.037 -0.422 0.000 0.629 21 A CB -1.213 17.634 19.000 -0.254 0.000 0.826 21 A HN 0.461 nan 8.150 nan 0.000 0.447 22 G N -0.739 107.987 108.800 -0.123 0.000 2.446 22 G HA2 -0.299 3.661 3.960 0.000 0.000 0.217 22 G HA3 -0.299 3.661 3.960 0.000 0.000 0.217 22 G C 1.501 176.386 174.900 -0.026 0.000 1.168 22 G CA 1.191 46.269 45.100 -0.037 0.000 0.771 22 G HN 0.701 nan 8.290 nan 0.000 0.551 23 E N -0.588 119.561 120.200 -0.085 0.000 2.058 23 E HA -0.199 4.151 4.350 0.000 0.000 0.194 23 E C 2.205 178.871 176.600 0.111 0.000 0.997 23 E CA 1.079 57.468 56.400 -0.017 0.000 0.801 23 E CB -0.224 29.439 29.700 -0.061 0.000 0.746 23 E HN 0.496 nan 8.360 nan 0.000 0.450 24 Y N 0.052 120.286 120.300 -0.111 0.000 2.293 24 Y HA 0.023 4.573 4.550 0.000 0.000 0.291 24 Y C 2.487 178.380 175.900 -0.012 0.000 1.137 24 Y CA 0.906 58.943 58.100 -0.104 0.000 1.202 24 Y CB -1.275 37.089 38.460 -0.161 0.000 0.990 24 Y HN 0.168 nan 8.280 nan 0.000 0.537 25 G N -0.127 108.779 108.800 0.176 0.000 2.421 25 G HA2 -0.219 3.741 3.960 0.000 0.000 0.216 25 G HA3 -0.219 3.741 3.960 0.000 0.000 0.216 25 G C 1.991 176.933 174.900 0.071 0.000 1.171 25 G CA 1.315 46.493 45.100 0.131 0.000 0.775 25 G HN 0.446 nan 8.290 nan 0.000 0.543 26 A N 0.705 123.564 122.820 0.066 0.000 1.902 26 A HA -0.061 4.259 4.320 0.000 0.000 0.217 26 A C 2.172 179.766 177.584 0.017 0.000 1.181 26 A CA 2.089 54.153 52.037 0.045 0.000 0.623 26 A CB -0.511 18.518 19.000 0.048 0.000 0.818 26 A HN 0.507 nan 8.150 nan 0.000 0.443 27 E N -0.118 120.106 120.200 0.040 0.000 2.077 27 E HA -0.125 4.225 4.350 0.000 0.000 0.193 27 E C 2.104 178.690 176.600 -0.025 0.000 0.989 27 E CA 1.070 57.482 56.400 0.019 0.000 0.800 27 E CB -0.276 29.461 29.700 0.063 0.000 0.746 27 E HN 0.528 nan 8.360 nan 0.000 0.452 28 A N 1.027 123.838 122.820 -0.015 0.000 1.902 28 A HA -0.150 4.170 4.320 0.000 0.000 0.217 28 A C 2.201 179.700 177.584 -0.142 0.000 1.181 28 A CA 1.167 53.175 52.037 -0.049 0.000 0.623 28 A CB -0.625 18.377 19.000 0.002 0.000 0.818 28 A HN 0.319 nan 8.150 nan 0.000 0.443 29 L N -0.940 120.165 121.223 -0.197 0.000 2.027 29 L HA -0.198 4.142 4.340 0.000 0.000 0.206 29 L C 2.683 179.202 176.870 -0.586 0.000 1.074 29 L CA 1.816 56.357 54.840 -0.498 0.000 0.745 29 L CB -0.513 41.305 42.059 -0.402 0.000 0.898 29 L HN 0.600 nan 8.230 nan 0.000 0.433 30 E N 0.504 120.581 120.200 -0.205 0.000 2.058 30 E HA -0.260 4.090 4.350 0.000 0.000 0.194 30 E C 2.356 178.925 176.600 -0.051 0.000 0.997 30 E CA 1.317 57.690 56.400 -0.044 0.000 0.801 30 E CB 0.068 29.760 29.700 -0.013 0.000 0.746 30 E HN 0.354 nan 8.360 nan 0.000 0.450 31 R N -0.060 120.392 120.500 -0.080 0.000 2.091 31 R HA -0.143 4.197 4.340 0.000 0.000 0.238 31 R C 2.552 178.829 176.300 -0.038 0.000 1.136 31 R CA 1.769 57.835 56.100 -0.057 0.000 0.959 31 R CB -0.342 29.921 30.300 -0.062 0.000 0.856 31 R HN 0.364 nan 8.270 nan 0.000 0.437 32 M N -0.051 119.496 119.600 -0.087 0.000 2.132 32 M HA -0.136 4.344 4.480 0.000 0.000 0.263 32 M C 1.323 177.680 176.300 0.095 0.000 1.065 32 M CA 1.694 57.014 55.300 0.033 0.000 1.122 32 M CB 0.019 32.533 32.600 -0.143 0.000 1.365 32 M HN 0.009 nan 8.290 nan 0.000 0.411 33 F N 0.753 120.733 119.950 0.049 0.000 2.171 33 F HA -0.144 4.383 4.527 0.000 0.000 0.300 33 F C 2.102 177.916 175.800 0.023 0.000 1.090 33 F CA 1.171 59.189 58.000 0.031 0.000 1.293 33 F CB -1.114 37.870 39.000 -0.027 0.000 1.013 33 F HN 0.152 nan 8.300 nan 0.000 0.486 34 L N -1.416 119.906 121.223 0.166 0.000 2.095 34 L HA -0.144 4.196 4.340 0.000 0.000 0.204 34 L C 2.388 179.237 176.870 -0.034 0.000 1.080 34 L CA 1.163 56.041 54.840 0.062 0.000 0.759 34 L CB -0.656 41.422 42.059 0.032 0.000 0.914 34 L HN 0.003 nan 8.230 nan 0.000 0.439 35 S N -0.918 114.699 115.700 -0.138 0.000 2.414 35 S HA 0.054 4.524 4.470 0.000 0.000 0.227 35 S C 0.280 174.485 174.600 -0.659 0.000 1.022 35 S CA 0.710 58.637 58.200 -0.454 0.000 0.958 35 S CB 0.086 62.876 63.200 -0.683 0.000 0.797 35 S HN 0.172 nan 8.310 nan 0.000 0.493 36 F N 0.760 120.763 119.950 0.088 0.000 2.622 36 F HA 0.401 4.928 4.527 0.000 0.000 0.338 36 F C -2.363 173.514 175.800 0.128 0.000 1.334 36 F CA -2.447 55.610 58.000 0.094 0.000 1.179 36 F CB 1.063 40.117 39.000 0.089 0.000 1.471 36 F HN -0.049 nan 8.300 nan 0.000 0.576 37 P HA -0.154 nan 4.420 nan 0.000 0.221 37 P C 1.804 179.217 177.300 0.188 0.000 1.145 37 P CA 1.541 64.749 63.100 0.180 0.000 0.795 37 P CB -0.133 31.628 31.700 0.103 0.000 0.775 38 T N -3.463 111.210 114.554 0.197 0.000 2.897 38 T HA -0.174 4.176 4.350 0.000 0.000 0.271 38 T C 1.677 176.513 174.700 0.226 0.000 1.084 38 T CA 1.938 64.137 62.100 0.165 0.000 1.123 38 T CB -1.820 67.139 68.868 0.152 0.000 0.865 38 T HN 0.250 nan 8.240 nan 0.000 0.496 39 T N -0.077 114.678 114.554 0.334 0.000 3.007 39 T HA 0.052 4.402 4.350 0.000 0.000 0.270 39 T C 1.769 176.798 174.700 0.548 0.000 1.107 39 T CA 0.627 63.015 62.100 0.480 0.000 1.118 39 T CB -0.459 68.673 68.868 0.441 0.000 0.889 39 T HN 0.462 nan 8.240 nan 0.000 0.506 40 K N 1.334 121.937 120.400 0.337 0.000 2.283 40 K HA -0.056 4.264 4.320 0.000 0.000 0.202 40 K C 2.591 179.234 176.600 0.072 0.000 1.048 40 K CA 1.518 57.872 56.287 0.112 0.000 0.948 40 K CB -0.455 32.026 32.500 -0.032 0.000 0.742 40 K HN 0.686 nan 8.250 nan 0.000 0.458 41 T N -1.662 112.896 114.554 0.007 0.000 2.977 41 T HA -0.164 4.186 4.350 0.000 0.000 0.271 41 T C 1.467 175.965 174.700 -0.337 0.000 1.105 41 T CA 0.947 62.930 62.100 -0.195 0.000 1.116 41 T CB -0.309 68.367 68.868 -0.320 0.000 0.878 41 T HN 0.187 nan 8.240 nan 0.000 0.509 42 Y N -0.139 120.183 120.300 0.036 0.000 2.511 42 Y HA 0.416 4.966 4.550 0.000 0.000 0.279 42 Y C 0.624 176.259 175.900 -0.442 0.000 1.157 42 Y CA -0.760 57.230 58.100 -0.184 0.000 1.300 42 Y CB 0.085 38.402 38.460 -0.237 0.000 1.052 42 Y HN 0.259 nan 8.280 nan 0.000 0.529 43 F N 0.144 120.060 119.950 -0.056 0.000 2.818 43 F HA 0.337 4.864 4.527 0.000 0.000 0.369 43 F C -1.745 173.936 175.800 -0.198 0.000 1.327 43 F CA -1.980 55.824 58.000 -0.327 0.000 1.211 43 F CB 0.495 39.061 39.000 -0.723 0.000 1.036 43 F HN -0.107 nan 8.300 nan 0.000 0.510 44 P HA -0.165 nan 4.420 nan 0.000 0.229 44 P C 1.262 178.654 177.300 0.154 0.000 1.160 44 P CA 1.492 64.644 63.100 0.088 0.000 0.777 44 P CB -0.149 31.584 31.700 0.055 0.000 0.814 45 H N -2.667 116.457 119.070 0.090 0.000 2.548 45 H HA 0.140 4.696 4.556 0.000 0.000 0.268 45 H C 0.308 175.804 175.328 0.280 0.000 0.975 45 H CA -0.371 55.764 56.048 0.145 0.000 1.195 45 H CB -0.908 28.930 29.762 0.127 0.000 1.397 45 H HN -0.004 nan 8.280 nan 0.000 0.572 46 F N 2.470 122.206 119.950 -0.357 0.000 2.371 46 F HA 0.179 4.706 4.527 0.000 0.000 0.329 46 F C 0.575 176.293 175.800 -0.138 0.000 1.107 46 F CA -1.387 56.459 58.000 -0.257 0.000 1.137 46 F CB 0.910 39.767 39.000 -0.239 0.000 1.214 46 F HN 0.033 nan 8.300 nan 0.000 0.536 47 D N 2.605 122.996 120.400 -0.015 0.000 2.336 47 D HA 0.167 4.807 4.640 0.000 0.000 0.249 47 D C 0.126 176.426 176.300 -0.000 0.000 1.213 47 D CA 0.235 54.222 54.000 -0.022 0.000 0.870 47 D CB 0.309 41.073 40.800 -0.060 0.000 1.076 47 D HN 0.467 nan 8.370 nan 0.000 0.483 48 L N 2.814 124.028 121.223 -0.015 0.000 2.700 48 L HA 0.136 4.476 4.340 0.000 0.000 0.234 48 L C 0.924 177.794 176.870 0.001 0.000 1.156 48 L CA -0.414 54.399 54.840 -0.045 0.000 0.946 48 L CB -0.374 41.585 42.059 -0.166 0.000 1.216 48 L HN 0.344 nan 8.230 nan 0.000 0.493 49 S N -1.773 113.936 115.700 0.016 0.000 2.576 49 S HA -0.032 4.438 4.470 0.000 0.000 0.272 49 S C 0.140 174.783 174.600 0.072 0.000 1.352 49 S CA -0.386 57.843 58.200 0.048 0.000 1.021 49 S CB 0.337 63.563 63.200 0.043 0.000 0.887 49 S HN 0.350 nan 8.310 nan 0.000 0.542 50 H N 0.790 119.872 119.070 0.021 0.000 3.125 50 H HA 0.350 4.906 4.556 0.000 0.000 0.310 50 H C 1.668 177.012 175.328 0.026 0.000 0.980 50 H CA 1.634 57.698 56.048 0.027 0.000 1.422 50 H CB -0.420 29.354 29.762 0.019 0.000 1.432 50 H HN 1.202 nan 8.280 nan 0.000 0.577 51 G N 3.347 111.947 108.800 -0.333 0.000 2.155 51 G HA2 -0.358 3.603 3.960 0.000 0.000 0.257 51 G HA3 -0.358 3.603 3.960 0.000 0.000 0.257 51 G C 0.454 175.330 174.900 -0.040 0.000 0.983 51 G CA 0.532 45.543 45.100 -0.149 0.000 0.676 51 G HN 0.944 nan 8.290 nan 0.000 0.528 52 S N 0.015 115.699 115.700 -0.026 0.000 2.784 52 S HA 0.352 4.822 4.470 0.000 0.000 0.322 52 S C 1.940 176.530 174.600 -0.016 0.000 1.234 52 S CA 0.769 58.962 58.200 -0.012 0.000 1.064 52 S CB 0.595 63.793 63.200 -0.002 0.000 0.787 52 S HN 1.763 nan 8.310 nan 0.000 0.506 53 A N 4.424 127.229 122.820 -0.026 0.000 1.972 53 A HA -0.117 4.203 4.320 0.000 0.000 0.219 53 A C 2.155 179.710 177.584 -0.048 0.000 1.169 53 A CA 1.686 53.707 52.037 -0.026 0.000 0.635 53 A CB -0.751 18.234 19.000 -0.025 0.000 0.810 53 A HN 0.973 nan 8.150 nan 0.000 0.446 54 Q N -0.320 119.411 119.800 -0.114 0.000 2.084 54 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 54 Q C 1.937 177.857 176.000 -0.133 0.000 0.978 54 Q CA 1.942 57.594 55.803 -0.250 0.000 0.844 54 Q CB -0.203 28.227 28.738 -0.512 0.000 0.898 54 Q HN 0.403 nan 8.270 nan 0.000 0.426 55 V N 1.121 121.043 119.914 0.013 0.000 2.295 55 V HA -0.275 3.845 4.120 0.000 0.000 0.246 55 V C 2.166 178.364 176.094 0.174 0.000 1.049 55 V CA 2.072 64.502 62.300 0.217 0.000 1.024 55 V CB -0.471 31.487 31.823 0.224 0.000 0.648 55 V HN 0.341 nan 8.190 nan 0.000 0.447 56 K N 0.159 120.609 120.400 0.084 0.000 2.063 56 K HA -0.142 4.178 4.320 0.000 0.000 0.208 56 K C 2.249 178.897 176.600 0.080 0.000 1.048 56 K CA 1.546 57.871 56.287 0.064 0.000 0.928 56 K CB -0.692 31.824 32.500 0.028 0.000 0.713 56 K HN 0.565 nan 8.250 nan 0.000 0.442 57 G N 0.202 109.049 108.800 0.078 0.000 2.418 57 G HA2 -0.297 3.663 3.960 0.000 0.000 0.217 57 G HA3 -0.297 3.663 3.960 0.000 0.000 0.217 57 G C 1.286 176.281 174.900 0.159 0.000 1.158 57 G CA 1.138 46.291 45.100 0.089 0.000 0.771 57 G HN 0.330 nan 8.290 nan 0.000 0.545 58 H N 0.659 119.816 119.070 0.144 0.000 2.389 58 H HA 0.024 4.580 4.556 0.000 0.000 0.299 58 H C 2.709 178.144 175.328 0.179 0.000 1.081 58 H CA 1.660 57.852 56.048 0.241 0.000 1.345 58 H CB -0.454 29.587 29.762 0.464 0.000 1.393 58 H HN 0.251 nan 8.280 nan 0.000 0.520 59 G N 0.232 109.116 108.800 0.140 0.000 2.422 59 G HA2 -0.296 3.664 3.960 0.000 0.000 0.218 59 G HA3 -0.296 3.664 3.960 0.000 0.000 0.218 59 G C 1.699 176.622 174.900 0.039 0.000 1.146 59 G CA 0.737 45.875 45.100 0.064 0.000 0.769 59 G HN 0.392 nan 8.290 nan 0.000 0.547 60 K N 0.506 120.932 120.400 0.042 0.000 2.057 60 K HA -0.089 4.231 4.320 0.000 0.000 0.207 60 K C 2.484 179.102 176.600 0.029 0.000 1.049 60 K CA 1.309 57.618 56.287 0.036 0.000 0.931 60 K CB -0.140 32.381 32.500 0.034 0.000 0.714 60 K HN 0.234 nan 8.250 nan 0.000 0.440 61 K N 0.088 120.482 120.400 -0.008 0.000 2.057 61 K HA -0.092 4.228 4.320 0.000 0.000 0.206 61 K C 2.037 178.619 176.600 -0.030 0.000 1.050 61 K CA 1.312 57.584 56.287 -0.025 0.000 0.935 61 K CB -0.064 32.399 32.500 -0.063 0.000 0.715 61 K HN -0.035 nan 8.250 nan 0.000 0.439 62 V N 1.627 121.488 119.914 -0.088 0.000 2.287 62 V HA -0.290 3.830 4.120 0.000 0.000 0.248 62 V C 2.399 178.539 176.094 0.077 0.000 1.053 62 V CA 2.142 64.433 62.300 -0.016 0.000 1.027 62 V CB -0.768 31.043 31.823 -0.019 0.000 0.646 62 V HN 0.378 nan 8.190 nan 0.000 0.447 63 A N -0.155 122.738 122.820 0.123 0.000 1.902 63 A HA -0.256 4.064 4.320 0.000 0.000 0.217 63 A C 1.990 179.724 177.584 0.251 0.000 1.181 63 A CA 2.071 54.259 52.037 0.252 0.000 0.623 63 A CB -0.643 18.481 19.000 0.206 0.000 0.818 63 A HN 0.544 nan 8.150 nan 0.000 0.443 64 D N 0.012 120.502 120.400 0.149 0.000 2.144 64 D HA -0.023 4.617 4.640 0.000 0.000 0.199 64 D C 2.214 178.584 176.300 0.117 0.000 0.984 64 D CA 1.419 55.500 54.000 0.135 0.000 0.834 64 D CB -0.413 40.440 40.800 0.089 0.000 0.955 64 D HN 0.425 nan 8.370 nan 0.000 0.465 65 A N 0.621 123.492 122.820 0.085 0.000 1.902 65 A HA -0.117 4.203 4.320 0.000 0.000 0.217 65 A C 2.367 179.972 177.584 0.035 0.000 1.181 65 A CA 0.894 52.965 52.037 0.057 0.000 0.623 65 A CB -0.735 18.291 19.000 0.044 0.000 0.818 65 A HN 0.208 nan 8.150 nan 0.000 0.443 66 L N -0.822 120.413 121.223 0.020 0.000 2.056 66 L HA -0.151 4.189 4.340 0.000 0.000 0.207 66 L C 2.772 179.526 176.870 -0.194 0.000 1.078 66 L CA 1.698 56.470 54.840 -0.114 0.000 0.749 66 L CB -1.003 40.908 42.059 -0.247 0.000 0.901 66 L HN 0.330 nan 8.230 nan 0.000 0.433 67 T N -0.560 114.020 114.554 0.042 0.000 2.720 67 T HA -0.207 4.143 4.350 0.000 0.000 0.268 67 T C 1.712 176.472 174.700 0.100 0.000 1.037 67 T CA 1.819 64.023 62.100 0.174 0.000 1.144 67 T CB -0.356 68.749 68.868 0.395 0.000 0.864 67 T HN 0.282 nan 8.240 nan 0.000 0.444 68 N N 1.409 120.184 118.700 0.124 0.000 2.120 68 N HA -0.056 4.684 4.740 0.000 0.000 0.188 68 N C 1.896 177.535 175.510 0.215 0.000 1.024 68 N CA 1.558 54.720 53.050 0.187 0.000 0.852 68 N CB -0.480 38.085 38.487 0.131 0.000 1.003 68 N HN 0.370 nan 8.380 nan 0.000 0.424 69 A N -0.172 122.719 122.820 0.119 0.000 1.933 69 A HA -0.048 4.272 4.320 0.000 0.000 0.218 69 A C 2.420 180.114 177.584 0.183 0.000 1.175 69 A CA 1.513 53.642 52.037 0.153 0.000 0.628 69 A CB -0.799 18.268 19.000 0.111 0.000 0.814 69 A HN 0.180 nan 8.150 nan 0.000 0.444 70 V N -0.224 119.713 119.914 0.038 0.000 2.358 70 V HA -0.218 3.903 4.120 0.000 0.000 0.246 70 V C 2.987 179.042 176.094 -0.066 0.000 1.047 70 V CA 1.841 64.055 62.300 -0.144 0.000 1.035 70 V CB -1.088 30.524 31.823 -0.352 0.000 0.658 70 V HN 0.597 nan 8.190 nan 0.000 0.452 71 A N -0.951 121.849 122.820 -0.034 0.000 2.067 71 A HA -0.157 4.163 4.320 0.000 0.000 0.219 71 A C 1.450 178.823 177.584 -0.351 0.000 1.158 71 A CA 1.405 53.345 52.037 -0.162 0.000 0.661 71 A CB -0.522 18.382 19.000 -0.160 0.000 0.801 71 A HN 0.753 nan 8.150 nan 0.000 0.452 72 H N -2.197 116.885 119.070 0.020 0.000 2.505 72 H HA 0.299 4.855 4.556 -0.000 0.000 0.260 72 H C 0.979 176.327 175.328 0.033 0.000 1.168 72 H CA 0.016 56.078 56.048 0.023 0.000 0.945 72 H CB 0.563 30.338 29.762 0.022 0.000 1.800 72 H HN 0.116 nan 8.280 nan 0.000 0.586 73 V N 0.200 120.169 119.914 0.092 0.000 2.720 73 V HA -0.200 3.920 4.120 0.000 0.000 0.256 73 V C 1.088 177.233 176.094 0.085 0.000 1.082 73 V CA 1.990 64.354 62.300 0.107 0.000 1.101 73 V CB 0.040 31.895 31.823 0.055 0.000 0.693 73 V HN 0.552 nan 8.190 nan 0.000 0.479 74 D N -0.448 119.991 120.400 0.064 0.000 2.347 74 D HA 0.001 4.641 4.640 0.000 0.000 0.213 74 D C 0.774 177.106 176.300 0.053 0.000 0.985 74 D CA 0.892 54.922 54.000 0.048 0.000 0.879 74 D CB 0.218 41.038 40.800 0.034 0.000 0.919 74 D HN 0.544 nan 8.370 nan 0.000 0.526 75 D N -0.546 119.900 120.400 0.076 0.000 2.940 75 D HA 0.151 4.791 4.640 0.000 0.000 0.366 75 D C 1.406 177.737 176.300 0.052 0.000 1.446 75 D CA -0.072 53.965 54.000 0.062 0.000 0.780 75 D CB 0.098 40.947 40.800 0.082 0.000 1.206 75 D HN -0.170 nan 8.370 nan 0.000 0.454 76 M N -0.047 119.580 119.600 0.044 0.000 2.159 76 M HA 0.001 4.481 4.480 0.000 0.000 0.263 76 M C -0.802 175.488 176.300 -0.018 0.000 1.063 76 M CA 1.439 56.751 55.300 0.020 0.000 1.110 76 M CB -1.179 31.425 32.600 0.007 0.000 1.374 76 M HN 0.073 nan 8.290 nan 0.000 0.411 77 P HA -0.127 nan 4.420 nan 0.000 0.216 77 P C 0.735 178.020 177.300 -0.026 0.000 1.150 77 P CA 1.412 64.494 63.100 -0.030 0.000 0.843 77 P CB -0.121 31.564 31.700 -0.024 0.000 0.787 78 N N -1.092 117.594 118.700 -0.023 0.000 2.173 78 N HA -0.046 4.694 4.740 0.000 0.000 0.184 78 N C 1.744 177.215 175.510 -0.065 0.000 1.025 78 N CA 1.113 54.142 53.050 -0.034 0.000 0.852 78 N CB -0.624 37.847 38.487 -0.027 0.000 0.998 78 N HN -0.067 nan 8.380 nan 0.000 0.427 79 A N 0.202 122.968 122.820 -0.090 0.000 1.940 79 A HA -0.049 4.271 4.320 0.000 0.000 0.219 79 A C 1.667 179.200 177.584 -0.086 0.000 1.176 79 A CA 1.116 53.057 52.037 -0.160 0.000 0.631 79 A CB -0.483 18.421 19.000 -0.159 0.000 0.814 79 A HN 0.291 nan 8.150 nan 0.000 0.446 80 L N -0.800 120.393 121.223 -0.049 0.000 2.700 80 L HA 0.117 4.457 4.340 0.000 0.000 0.234 80 L C 2.218 179.080 176.870 -0.012 0.000 1.156 80 L CA 0.274 55.096 54.840 -0.029 0.000 0.946 80 L CB 0.085 42.118 42.059 -0.044 0.000 1.216 80 L HN 0.382 nan 8.230 nan 0.000 0.493 81 S N 0.852 116.543 115.700 -0.015 0.000 2.359 81 S HA -0.244 4.226 4.470 0.000 0.000 0.224 81 S C 2.195 176.810 174.600 0.025 0.000 1.035 81 S CA 1.811 60.012 58.200 0.002 0.000 1.018 81 S CB 0.095 63.294 63.200 -0.002 0.000 0.876 81 S HN 0.543 nan 8.310 nan 0.000 0.448 82 A N 0.554 123.391 122.820 0.029 0.000 1.969 82 A HA 0.056 4.376 4.320 0.000 0.000 0.218 82 A C 2.075 179.705 177.584 0.078 0.000 1.169 82 A CA 1.310 53.377 52.037 0.050 0.000 0.635 82 A CB -0.626 18.398 19.000 0.041 0.000 0.810 82 A HN 0.520 nan 8.150 nan 0.000 0.445 83 L N -0.581 120.694 121.223 0.087 0.000 2.109 83 L HA -0.029 4.311 4.340 0.000 0.000 0.207 83 L C 2.644 179.637 176.870 0.206 0.000 1.086 83 L CA 2.142 57.080 54.840 0.164 0.000 0.760 83 L CB -0.573 41.565 42.059 0.131 0.000 0.910 83 L HN 0.351 nan 8.230 nan 0.000 0.437 84 S N -0.869 114.885 115.700 0.089 0.000 2.368 84 S HA -0.189 4.281 4.470 0.000 0.000 0.225 84 S C 1.697 176.312 174.600 0.025 0.000 1.030 84 S CA 1.486 59.717 58.200 0.053 0.000 0.999 84 S CB -0.325 62.873 63.200 -0.004 0.000 0.844 84 S HN 0.525 nan 8.310 nan 0.000 0.459 85 D N 1.052 121.471 120.400 0.032 0.000 2.104 85 D HA -0.088 4.552 4.640 0.000 0.000 0.194 85 D C 1.906 178.209 176.300 0.006 0.000 0.994 85 D CA 0.973 54.994 54.000 0.036 0.000 0.830 85 D CB -0.578 40.308 40.800 0.142 0.000 0.959 85 D HN 0.356 nan 8.370 nan 0.000 0.452 86 L N 0.343 121.605 121.223 0.064 0.000 2.017 86 L HA -0.181 4.160 4.340 0.000 0.000 0.208 86 L C 2.061 178.898 176.870 -0.055 0.000 1.073 86 L CA 1.934 56.786 54.840 0.021 0.000 0.745 86 L CB -0.564 41.516 42.059 0.034 0.000 0.894 86 L HN 0.049 nan 8.230 nan 0.000 0.432 87 H N -0.818 118.249 119.070 -0.004 0.000 2.389 87 H HA 0.031 4.587 4.556 0.000 0.000 0.299 87 H C 2.133 177.305 175.328 -0.261 0.000 1.081 87 H CA 1.390 57.458 56.048 0.033 0.000 1.345 87 H CB -0.349 29.583 29.762 0.284 0.000 1.393 87 H HN 0.508 nan 8.280 nan 0.000 0.520 88 A N 0.232 122.842 122.820 -0.349 0.000 1.897 88 A HA -0.150 4.170 4.320 0.000 0.000 0.215 88 A C 1.563 178.727 177.584 -0.700 0.000 1.181 88 A CA 1.613 53.096 52.037 -0.923 0.000 0.620 88 A CB -0.179 18.322 19.000 -0.832 0.000 0.821 88 A HN 0.443 nan 8.150 nan 0.000 0.443 89 H N -1.713 117.231 119.070 -0.209 0.000 2.557 89 H HA 0.175 4.731 4.556 0.000 0.000 0.281 89 H C 1.839 177.092 175.328 -0.125 0.000 0.990 89 H CA 1.297 57.256 56.048 -0.147 0.000 1.278 89 H CB 0.236 29.945 29.762 -0.087 0.000 1.451 89 H HN 0.531 nan 8.280 nan 0.000 0.516 90 K N 0.754 121.138 120.400 -0.026 0.000 2.214 90 K HA 0.114 4.434 4.320 0.000 0.000 0.210 90 K C 2.009 178.554 176.600 -0.093 0.000 1.036 90 K CA 0.088 56.346 56.287 -0.049 0.000 0.958 90 K CB 0.285 32.760 32.500 -0.043 0.000 0.973 90 K HN 0.001 nan 8.250 nan 0.000 0.466 91 L N 0.809 121.950 121.223 -0.137 0.000 2.056 91 L HA 0.011 4.351 4.340 0.000 0.000 0.207 91 L C 0.647 177.476 176.870 -0.068 0.000 1.078 91 L CA 0.870 55.625 54.840 -0.142 0.000 0.749 91 L CB -0.354 41.552 42.059 -0.255 0.000 0.901 91 L HN 0.302 nan 8.230 nan 0.000 0.433 92 R N -0.581 119.853 120.500 -0.110 0.000 3.422 92 R HA -0.131 4.209 4.340 0.000 0.000 0.267 92 R C -0.630 175.758 176.300 0.147 0.000 1.074 92 R CA -0.173 55.877 56.100 -0.082 0.000 0.718 92 R CB -2.108 28.159 30.300 -0.056 0.000 1.157 92 R HN 0.093 nan 8.270 nan 0.000 0.440 93 V N 1.354 121.364 119.914 0.161 0.000 2.521 93 V HA -0.006 4.114 4.120 0.000 0.000 0.286 93 V C 1.189 177.416 176.094 0.222 0.000 1.034 93 V CA -0.098 62.130 62.300 -0.118 0.000 1.045 93 V CB 1.181 32.788 31.823 -0.360 0.000 0.974 93 V HN 0.195 nan 8.190 nan 0.000 0.480 94 D N 6.769 127.280 120.400 0.186 0.000 2.533 94 D HA 0.008 4.648 4.640 0.000 0.000 0.236 94 D C -1.534 174.864 176.300 0.163 0.000 1.137 94 D CA -1.042 53.095 54.000 0.228 0.000 0.867 94 D CB 1.790 42.731 40.800 0.236 0.000 1.170 94 D HN 0.276 nan 8.370 nan 0.000 0.474 95 P HA -0.182 nan 4.420 nan 0.000 0.218 95 P C 1.500 178.869 177.300 0.114 0.000 1.146 95 P CA 0.975 64.066 63.100 -0.016 0.000 0.813 95 P CB 0.065 31.613 31.700 -0.254 0.000 0.778 96 V N -2.810 117.141 119.914 0.063 0.000 2.594 96 V HA -0.253 3.867 4.120 0.000 0.000 0.253 96 V C 1.523 177.626 176.094 0.015 0.000 1.069 96 V CA 2.113 64.431 62.300 0.030 0.000 1.082 96 V CB -1.869 29.966 31.823 0.020 0.000 0.680 96 V HN 0.059 nan 8.190 nan 0.000 0.469 97 N N 0.188 118.900 118.700 0.021 0.000 2.396 97 N HA 0.087 4.827 4.740 0.000 0.000 0.180 97 N C 1.365 176.765 175.510 -0.184 0.000 1.028 97 N CA 1.259 54.247 53.050 -0.103 0.000 0.893 97 N CB -0.388 37.990 38.487 -0.181 0.000 0.967 97 N HN 0.538 nan 8.380 nan 0.000 0.440 98 F N 1.318 121.192 119.950 -0.126 0.000 2.216 98 F HA -0.040 4.487 4.527 0.000 0.000 0.300 98 F C 1.989 177.720 175.800 -0.115 0.000 1.085 98 F CA 0.983 58.907 58.000 -0.127 0.000 1.326 98 F CB -0.090 38.811 39.000 -0.165 0.000 1.027 98 F HN -0.055 nan 8.300 nan 0.000 0.497 99 K N 0.094 120.517 120.400 0.037 0.000 2.211 99 K HA -0.080 4.240 4.320 0.000 0.000 0.203 99 K C 1.923 178.467 176.600 -0.093 0.000 1.050 99 K CA 0.925 57.197 56.287 -0.025 0.000 0.945 99 K CB -0.213 32.254 32.500 -0.055 0.000 0.732 99 K HN 0.294 nan 8.250 nan 0.000 0.451 100 L N 0.186 121.286 121.223 -0.204 0.000 2.044 100 L HA -0.129 4.211 4.340 0.000 0.000 0.205 100 L C 2.280 179.082 176.870 -0.113 0.000 1.075 100 L CA 0.422 55.030 54.840 -0.387 0.000 0.747 100 L CB -0.424 41.279 42.059 -0.593 0.000 0.903 100 L HN 0.135 nan 8.230 nan 0.000 0.435 101 L N -0.328 120.837 121.223 -0.096 0.000 2.046 101 L HA -0.161 4.179 4.340 0.000 0.000 0.208 101 L C 2.585 179.459 176.870 0.008 0.000 1.077 101 L CA 1.733 56.541 54.840 -0.053 0.000 0.747 101 L CB -0.550 41.440 42.059 -0.115 0.000 0.896 101 L HN 0.090 nan 8.230 nan 0.000 0.432 102 S N -1.388 114.327 115.700 0.024 0.000 2.368 102 S HA -0.276 4.194 4.470 0.000 0.000 0.225 102 S C 1.933 176.601 174.600 0.113 0.000 1.030 102 S CA 1.442 59.680 58.200 0.064 0.000 0.999 102 S CB -0.643 62.593 63.200 0.060 0.000 0.844 102 S HN 0.769 nan 8.310 nan 0.000 0.459 103 H N 0.554 119.646 119.070 0.037 0.000 2.353 103 H HA -0.071 4.485 4.556 0.000 0.000 0.300 103 H C 2.095 177.481 175.328 0.095 0.000 1.090 103 H CA 1.841 57.939 56.048 0.084 0.000 1.327 103 H CB -0.705 29.111 29.762 0.090 0.000 1.383 103 H HN 0.367 nan 8.280 nan 0.000 0.508 104 C N 0.031 119.346 119.300 0.026 0.000 2.435 104 C HA -0.026 4.434 4.460 0.000 0.000 0.279 104 C C 2.925 177.868 174.990 -0.077 0.000 1.321 104 C CA 0.702 59.686 59.018 -0.055 0.000 1.752 104 C CB -1.102 26.670 27.740 0.052 0.000 1.959 104 C HN 0.557 nan 8.230 nan 0.000 0.500 105 L N 0.147 121.365 121.223 -0.008 0.000 2.046 105 L HA -0.170 4.170 4.340 0.000 0.000 0.208 105 L C 2.602 179.482 176.870 0.017 0.000 1.077 105 L CA 1.390 56.258 54.840 0.046 0.000 0.747 105 L CB -0.572 41.557 42.059 0.116 0.000 0.896 105 L HN 0.365 nan 8.230 nan 0.000 0.432 106 L N -0.992 120.232 121.223 0.001 0.000 2.012 106 L HA -0.232 4.108 4.340 0.000 0.000 0.210 106 L C 2.552 179.252 176.870 -0.284 0.000 1.073 106 L CA 1.109 55.931 54.840 -0.030 0.000 0.748 106 L CB -0.512 41.586 42.059 0.066 0.000 0.891 106 L HN 0.094 nan 8.230 nan 0.000 0.431 107 V N -0.534 119.181 119.914 -0.331 0.000 2.332 107 V HA -0.305 3.815 4.120 0.000 0.000 0.248 107 V C 2.550 178.434 176.094 -0.350 0.000 1.055 107 V CA 2.370 64.444 62.300 -0.377 0.000 1.038 107 V CB -0.753 30.851 31.823 -0.365 0.000 0.651 107 V HN 0.498 nan 8.190 nan 0.000 0.450 108 T N 0.483 114.886 114.554 -0.251 0.000 2.708 108 T HA -0.159 4.191 4.350 0.000 0.000 0.266 108 T C 1.884 176.405 174.700 -0.299 0.000 1.037 108 T CA 1.699 63.667 62.100 -0.219 0.000 1.146 108 T CB -0.335 68.462 68.868 -0.119 0.000 0.865 108 T HN 0.306 nan 8.240 nan 0.000 0.435 109 L N 0.810 121.869 121.223 -0.272 0.000 2.012 109 L HA -0.130 4.210 4.340 0.000 0.000 0.210 109 L C 3.079 179.638 176.870 -0.518 0.000 1.073 109 L CA 1.327 56.006 54.840 -0.268 0.000 0.748 109 L CB -0.765 41.280 42.059 -0.023 0.000 0.891 109 L HN 0.243 nan 8.230 nan 0.000 0.431 110 A N 0.146 122.391 122.820 -0.959 0.000 1.908 110 A HA -0.225 4.095 4.320 0.000 0.000 0.218 110 A C 2.490 179.743 177.584 -0.552 0.000 1.181 110 A CA 1.940 53.285 52.037 -1.153 0.000 0.627 110 A CB -0.797 17.504 19.000 -1.165 0.000 0.818 110 A HN 0.423 nan 8.150 nan 0.000 0.445 111 A N -2.210 120.317 122.820 -0.488 0.000 2.067 111 A HA -0.117 4.203 4.320 0.000 0.000 0.219 111 A C 1.844 179.086 177.584 -0.570 0.000 1.158 111 A CA 1.466 53.215 52.037 -0.481 0.000 0.661 111 A CB -0.569 18.118 19.000 -0.522 0.000 0.801 111 A HN 0.689 nan 8.150 nan 0.000 0.452 112 H N -2.044 116.796 119.070 -0.383 0.000 2.986 112 H HA 0.344 4.900 4.556 0.000 0.000 0.267 112 H C -0.280 174.942 175.328 -0.178 0.000 1.072 112 H CA 0.124 55.969 56.048 -0.338 0.000 1.202 112 H CB 0.533 29.892 29.762 -0.671 0.000 1.535 112 H HN 0.313 nan 8.280 nan 0.000 0.522 113 L N 2.947 124.133 121.223 -0.062 0.000 2.784 113 L HA 0.205 4.545 4.340 0.000 0.000 0.241 113 L C -1.575 175.322 176.870 0.044 0.000 1.352 113 L CA -1.298 53.559 54.840 0.028 0.000 0.911 113 L CB 1.385 43.501 42.059 0.095 0.000 1.227 113 L HN -0.071 nan 8.230 nan 0.000 0.501 114 P HA -0.243 nan 4.420 nan 0.000 0.215 114 P C 1.418 178.756 177.300 0.064 0.000 1.157 114 P CA 1.676 64.790 63.100 0.023 0.000 0.874 114 P CB 0.475 32.173 31.700 -0.004 0.000 0.790 115 A N -0.187 122.669 122.820 0.059 0.000 1.930 115 A HA -0.124 4.196 4.320 0.000 0.000 0.215 115 A C 2.074 179.707 177.584 0.082 0.000 1.176 115 A CA 1.445 53.519 52.037 0.061 0.000 0.632 115 A CB -0.926 18.101 19.000 0.045 0.000 0.819 115 A HN 0.125 nan 8.150 nan 0.000 0.445 116 E N -1.419 118.846 120.200 0.107 0.000 2.318 116 E HA 0.098 4.448 4.350 0.000 0.000 0.193 116 E C 0.217 176.912 176.600 0.158 0.000 0.998 116 E CA 0.060 56.530 56.400 0.117 0.000 0.859 116 E CB -0.093 29.679 29.700 0.120 0.000 0.812 116 E HN 0.505 nan 8.360 nan 0.000 0.492 117 F N 2.727 122.693 119.950 0.027 0.000 2.666 117 F HA 0.089 4.617 4.527 0.000 0.000 0.362 117 F C 0.376 176.208 175.800 0.053 0.000 1.190 117 F CA -0.447 57.571 58.000 0.031 0.000 1.328 117 F CB -0.718 38.275 39.000 -0.012 0.000 1.682 117 F HN -0.187 nan 8.300 nan 0.000 0.623 118 T N 0.399 114.922 114.554 -0.052 0.000 2.813 118 T HA 0.186 4.537 4.350 0.000 0.000 0.297 118 T C -1.480 173.131 174.700 -0.148 0.000 1.036 118 T CA -1.445 60.622 62.100 -0.056 0.000 1.044 118 T CB 1.029 69.880 68.868 -0.028 0.000 0.993 118 T HN 0.094 nan 8.240 nan 0.000 0.535 119 P HA -0.101 nan 4.420 nan 0.000 0.216 119 P C 1.709 178.933 177.300 -0.127 0.000 1.153 119 P CA 1.735 64.777 63.100 -0.097 0.000 0.858 119 P CB -0.367 31.298 31.700 -0.059 0.000 0.789 120 A N -0.836 121.930 122.820 -0.090 0.000 1.902 120 A HA -0.155 4.165 4.320 0.000 0.000 0.217 120 A C 2.353 179.890 177.584 -0.079 0.000 1.181 120 A CA 1.843 53.835 52.037 -0.074 0.000 0.623 120 A CB -1.641 17.331 19.000 -0.045 0.000 0.818 120 A HN 0.053 nan 8.150 nan 0.000 0.443 121 V N -0.615 119.236 119.914 -0.104 0.000 2.379 121 V HA -0.259 3.861 4.120 0.000 0.000 0.245 121 V C 2.385 178.389 176.094 -0.149 0.000 1.044 121 V CA 2.129 64.371 62.300 -0.097 0.000 1.036 121 V CB -1.023 30.757 31.823 -0.071 0.000 0.664 121 V HN 0.858 nan 8.190 nan 0.000 0.453 122 H N 0.375 119.119 119.070 -0.543 0.000 2.319 122 H HA -0.225 4.331 4.556 0.000 0.000 0.297 122 H C 2.253 177.465 175.328 -0.193 0.000 1.097 122 H CA 1.601 57.261 56.048 -0.646 0.000 1.285 122 H CB 0.086 29.331 29.762 -0.861 0.000 1.368 122 H HN 0.417 nan 8.280 nan 0.000 0.495 123 A N 0.092 122.860 122.820 -0.086 0.000 1.902 123 A HA -0.173 4.147 4.320 0.000 0.000 0.217 123 A C 2.611 180.207 177.584 0.019 0.000 1.181 123 A CA 1.828 53.823 52.037 -0.070 0.000 0.623 123 A CB -0.785 18.154 19.000 -0.102 0.000 0.818 123 A HN 0.502 nan 8.150 nan 0.000 0.443 124 S N -0.233 115.478 115.700 0.019 0.000 2.368 124 S HA -0.066 4.404 4.470 0.000 0.000 0.224 124 S C 1.823 176.497 174.600 0.123 0.000 1.029 124 S CA 1.402 59.633 58.200 0.052 0.000 0.988 124 S CB -0.433 62.780 63.200 0.021 0.000 0.838 124 S HN 0.495 nan 8.310 nan 0.000 0.462 125 L N 1.099 122.409 121.223 0.145 0.000 2.046 125 L HA -0.143 4.197 4.340 0.000 0.000 0.208 125 L C 2.358 179.392 176.870 0.273 0.000 1.077 125 L CA 1.308 56.296 54.840 0.247 0.000 0.747 125 L CB -0.542 41.687 42.059 0.285 0.000 0.896 125 L HN 0.232 nan 8.230 nan 0.000 0.432 126 D N 0.258 120.799 120.400 0.234 0.000 2.104 126 D HA -0.195 4.446 4.640 0.000 0.000 0.194 126 D C 2.175 178.550 176.300 0.126 0.000 0.994 126 D CA 1.363 55.480 54.000 0.194 0.000 0.830 126 D CB 0.141 41.057 40.800 0.195 0.000 0.959 126 D HN 0.105 nan 8.370 nan 0.000 0.452 127 K N -0.821 119.646 120.400 0.111 0.000 2.063 127 K HA -0.151 4.169 4.320 0.000 0.000 0.208 127 K C 2.110 178.767 176.600 0.095 0.000 1.048 127 K CA 1.007 57.341 56.287 0.078 0.000 0.928 127 K CB -0.368 32.173 32.500 0.068 0.000 0.713 127 K HN 0.214 nan 8.250 nan 0.000 0.442 128 F N 1.872 121.823 119.950 0.002 0.000 2.102 128 F HA -0.159 4.368 4.527 -0.000 0.000 0.298 128 F C 1.725 177.506 175.800 -0.030 0.000 1.105 128 F CA 1.338 59.325 58.000 -0.021 0.000 1.239 128 F CB -0.260 38.724 39.000 -0.027 0.000 0.991 128 F HN -0.118 nan 8.300 nan 0.000 0.474 129 L N -0.011 121.126 121.223 -0.143 0.000 2.093 129 L HA -0.143 4.197 4.340 0.000 0.000 0.208 129 L C 2.804 179.559 176.870 -0.190 0.000 1.085 129 L CA 1.017 55.711 54.840 -0.243 0.000 0.755 129 L CB -1.213 40.839 42.059 -0.011 0.000 0.904 129 L HN 0.272 nan 8.230 nan 0.000 0.435 130 A N -0.540 122.220 122.820 -0.100 0.000 1.933 130 A HA -0.183 4.137 4.320 0.000 0.000 0.218 130 A C 2.518 180.012 177.584 -0.151 0.000 1.175 130 A CA 2.055 54.035 52.037 -0.094 0.000 0.628 130 A CB -0.527 18.446 19.000 -0.045 0.000 0.814 130 A HN 0.368 nan 8.150 nan 0.000 0.444 131 S N -0.437 115.159 115.700 -0.173 0.000 2.368 131 S HA -0.121 4.349 4.470 0.000 0.000 0.224 131 S C 1.906 176.350 174.600 -0.260 0.000 1.029 131 S CA 1.338 59.427 58.200 -0.184 0.000 0.988 131 S CB -0.490 62.633 63.200 -0.129 0.000 0.838 131 S HN 0.342 nan 8.310 nan 0.000 0.462 132 V N 1.869 121.541 119.914 -0.403 0.000 2.287 132 V HA -0.203 3.917 4.120 0.000 0.000 0.248 132 V C 2.449 178.375 176.094 -0.281 0.000 1.053 132 V CA 2.050 64.118 62.300 -0.386 0.000 1.027 132 V CB -0.964 30.537 31.823 -0.536 0.000 0.646 132 V HN 0.437 nan 8.190 nan 0.000 0.447 133 S N -0.624 114.925 115.700 -0.251 0.000 2.368 133 S HA -0.214 4.256 4.470 0.000 0.000 0.225 133 S C 2.065 176.398 174.600 -0.445 0.000 1.030 133 S CA 1.926 59.944 58.200 -0.303 0.000 0.999 133 S CB -0.450 62.661 63.200 -0.148 0.000 0.844 133 S HN 0.687 nan 8.310 nan 0.000 0.459 134 T N 2.141 116.512 114.554 -0.305 0.000 2.684 134 T HA -0.074 4.276 4.350 0.000 0.000 0.267 134 T C 1.946 176.490 174.700 -0.259 0.000 1.036 134 T CA 1.332 63.270 62.100 -0.270 0.000 1.148 134 T CB -0.429 68.330 68.868 -0.183 0.000 0.863 134 T HN 0.190 nan 8.240 nan 0.000 0.436 135 V N 1.572 121.352 119.914 -0.223 0.000 2.295 135 V HA -0.101 4.019 4.120 0.000 0.000 0.246 135 V C 2.438 178.413 176.094 -0.197 0.000 1.049 135 V CA 1.452 63.648 62.300 -0.175 0.000 1.024 135 V CB -0.659 31.080 31.823 -0.140 0.000 0.648 135 V HN 0.462 nan 8.190 nan 0.000 0.447 136 L N 0.677 121.732 121.223 -0.281 0.000 2.362 136 L HA -0.096 4.244 4.340 0.000 0.000 0.219 136 L C 2.187 178.858 176.870 -0.332 0.000 1.134 136 L CA 1.760 56.426 54.840 -0.290 0.000 0.807 136 L CB -0.774 41.078 42.059 -0.344 0.000 0.927 136 L HN 0.594 nan 8.230 nan 0.000 0.447 137 T N -5.492 108.751 114.554 -0.518 0.000 3.092 137 T HA 0.042 4.392 4.350 0.000 0.000 0.258 137 T C 1.693 176.253 174.700 -0.233 0.000 1.031 137 T CA 0.366 62.111 62.100 -0.593 0.000 0.925 137 T CB 0.158 68.424 68.868 -1.004 0.000 1.036 137 T HN 0.291 nan 8.240 nan 0.000 0.544 138 S N 1.891 117.507 115.700 -0.140 0.000 2.447 138 S HA 0.034 4.504 4.470 0.000 0.000 0.233 138 S C 1.484 176.082 174.600 -0.004 0.000 1.006 138 S CA 0.231 58.383 58.200 -0.079 0.000 0.957 138 S CB -0.414 62.738 63.200 -0.079 0.000 0.773 138 S HN 0.585 nan 8.310 nan 0.000 0.507 139 K N -0.580 119.845 120.400 0.042 0.000 2.414 139 K HA 0.290 4.610 4.320 0.000 0.000 0.204 139 K C 0.285 176.904 176.600 0.030 0.000 1.026 139 K CA -0.235 56.066 56.287 0.023 0.000 1.108 139 K CB 0.044 32.516 32.500 -0.047 0.000 0.855 139 K HN 0.221 nan 8.250 nan 0.000 0.517 140 Y N 2.062 122.293 120.300 -0.115 0.000 2.352 140 Y HA -0.121 4.429 4.550 0.000 0.000 0.292 140 Y C 0.976 176.863 175.900 -0.021 0.000 1.136 140 Y CA 0.840 58.888 58.100 -0.087 0.000 1.227 140 Y CB 0.191 38.604 38.460 -0.078 0.000 0.991 140 Y HN 0.100 nan 8.280 nan 0.000 0.545 141 R N 0.000 120.582 120.500 0.136 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.154 56.100 0.089 0.000 0.921 141 R CB 0.000 30.350 30.300 0.084 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535