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 3dut_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.102 176.094 0.013 0.000 1.182 1 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 1 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 2 L N 2.654 123.891 121.223 0.023 0.000 2.305 2 L HA 0.758 5.105 4.340 0.012 0.000 0.284 2 L C 0.577 177.459 176.870 0.020 0.000 1.013 2 L CA -0.323 54.537 54.840 0.034 0.000 0.819 2 L CB 1.800 43.897 42.059 0.064 0.000 1.227 2 L HN 0.977 nan 8.230 nan 0.000 0.417 3 S N 2.291 117.999 115.700 0.013 0.000 2.608 3 S HA 0.319 4.795 4.470 0.012 0.000 0.261 3 S C -1.882 172.720 174.600 0.004 0.000 1.314 3 S CA -1.048 57.155 58.200 0.006 0.000 0.992 3 S CB 0.854 64.055 63.200 0.002 0.000 0.935 3 S HN 0.395 nan 8.310 nan 0.000 0.564 4 P HA -0.095 nan 4.420 nan 0.000 0.216 4 P C 1.455 178.751 177.300 -0.006 0.000 1.150 4 P CA 1.995 65.094 63.100 -0.002 0.000 0.843 4 P CB -0.256 31.442 31.700 -0.003 0.000 0.787 5 A N -0.436 122.381 122.820 -0.005 0.000 1.897 5 A HA -0.164 4.163 4.320 0.012 0.000 0.215 5 A C 2.011 179.589 177.584 -0.010 0.000 1.181 5 A CA 1.643 53.675 52.037 -0.008 0.000 0.620 5 A CB -1.191 17.803 19.000 -0.009 0.000 0.821 5 A HN 0.077 nan 8.150 nan 0.000 0.443 6 D N 0.088 120.485 120.400 -0.004 0.000 2.144 6 D HA -0.126 4.520 4.640 0.012 0.000 0.199 6 D C 1.861 178.149 176.300 -0.019 0.000 0.984 6 D CA 1.295 55.295 54.000 -0.001 0.000 0.834 6 D CB -0.199 40.614 40.800 0.021 0.000 0.955 6 D HN 0.492 nan 8.370 nan 0.000 0.465 7 K N 0.192 120.581 120.400 -0.019 0.000 2.026 7 K HA -0.077 4.250 4.320 0.012 0.000 0.208 7 K C 2.239 178.808 176.600 -0.051 0.000 1.048 7 K CA 1.230 57.493 56.287 -0.041 0.000 0.929 7 K CB -0.242 32.246 32.500 -0.021 0.000 0.713 7 K HN 0.014 nan 8.250 nan 0.000 0.439 8 T N 1.695 116.231 114.554 -0.030 0.000 2.635 8 T HA -0.159 4.198 4.350 0.012 0.000 0.267 8 T C 1.599 176.285 174.700 -0.024 0.000 1.040 8 T CA 1.714 63.799 62.100 -0.024 0.000 1.156 8 T CB -0.371 68.488 68.868 -0.015 0.000 0.863 8 T HN 0.210 nan 8.240 nan 0.000 0.430 9 N N 0.759 119.444 118.700 -0.024 0.000 2.069 9 N HA -0.066 4.681 4.740 0.012 0.000 0.191 9 N C 2.002 177.501 175.510 -0.019 0.000 1.031 9 N CA 0.774 53.814 53.050 -0.016 0.000 0.852 9 N CB -0.890 37.587 38.487 -0.016 0.000 1.018 9 N HN 0.207 nan 8.380 nan 0.000 0.423 10 V N 1.811 121.683 119.914 -0.070 0.000 2.261 10 V HA -0.226 3.901 4.120 0.012 0.000 0.246 10 V C 2.163 178.203 176.094 -0.090 0.000 1.047 10 V CA 1.592 63.798 62.300 -0.156 0.000 1.015 10 V CB -0.390 31.184 31.823 -0.414 0.000 0.642 10 V HN 0.336 nan 8.190 nan 0.000 0.446 11 K N 0.330 120.680 120.400 -0.083 0.000 2.063 11 K HA -0.167 4.160 4.320 0.012 0.000 0.208 11 K C 2.296 178.917 176.600 0.035 0.000 1.048 11 K CA 1.593 57.870 56.287 -0.017 0.000 0.928 11 K CB -0.470 32.013 32.500 -0.030 0.000 0.713 11 K HN 0.481 nan 8.250 nan 0.000 0.442 12 A N 1.580 124.412 122.820 0.020 0.000 1.873 12 A HA -0.097 4.230 4.320 0.012 0.000 0.215 12 A C 2.406 180.023 177.584 0.055 0.000 1.186 12 A CA 1.856 53.910 52.037 0.029 0.000 0.616 12 A CB -0.723 18.289 19.000 0.019 0.000 0.823 12 A HN 0.336 nan 8.150 nan 0.000 0.442 13 A N -1.748 121.122 122.820 0.083 0.000 1.872 13 A HA -0.145 4.182 4.320 0.012 0.000 0.214 13 A C 2.151 179.831 177.584 0.159 0.000 1.187 13 A CA 1.228 53.340 52.037 0.126 0.000 0.614 13 A CB -0.897 18.203 19.000 0.166 0.000 0.826 13 A HN 0.818 nan 8.150 nan 0.000 0.442 14 W N 0.921 122.216 121.300 -0.009 0.000 2.425 14 W HA -0.104 4.564 4.660 0.013 0.000 0.277 14 W C 1.978 178.500 176.519 0.006 0.000 1.231 14 W CA 1.154 58.501 57.345 0.003 0.000 1.248 14 W CB -0.200 29.226 29.460 -0.056 0.000 1.117 14 W HN 0.406 nan 8.180 nan 0.000 0.568 15 G N 0.743 109.583 108.800 0.066 0.000 2.422 15 G HA2 -0.269 3.697 3.960 0.012 0.000 0.218 15 G HA3 -0.269 3.697 3.960 0.012 0.000 0.218 15 G C 1.531 176.380 174.900 -0.085 0.000 1.146 15 G CA 0.625 45.719 45.100 -0.009 0.000 0.769 15 G HN -0.014 nan 8.290 nan 0.000 0.547 16 K N 0.356 120.713 120.400 -0.071 0.000 2.432 16 K HA 0.145 4.472 4.320 0.012 0.000 0.196 16 K C 2.488 179.002 176.600 -0.144 0.000 1.038 16 K CA 0.078 56.322 56.287 -0.072 0.000 0.986 16 K CB -0.157 32.332 32.500 -0.018 0.000 0.782 16 K HN 0.296 nan 8.250 nan 0.000 0.485 17 V N 0.263 119.995 119.914 -0.303 0.000 2.270 17 V HA -0.154 3.972 4.120 0.012 0.000 0.245 17 V C 1.802 177.652 176.094 -0.406 0.000 1.043 17 V CA 1.724 63.734 62.300 -0.482 0.000 1.014 17 V CB -1.062 30.115 31.823 -1.077 0.000 0.645 17 V HN 0.552 nan 8.190 nan 0.000 0.447 18 G N 0.322 108.907 108.800 -0.357 0.000 2.651 18 G HA2 -0.361 3.606 3.960 0.012 0.000 0.315 18 G HA3 -0.361 3.606 3.960 0.012 0.000 0.315 18 G C 1.042 175.810 174.900 -0.220 0.000 1.258 18 G CA 0.757 45.732 45.100 -0.208 0.000 1.002 18 G HN 1.268 nan 8.290 nan 0.000 0.551 19 A N -0.511 122.197 122.820 -0.188 0.000 2.235 19 A HA 0.253 4.580 4.320 0.012 0.000 0.208 19 A C 1.470 178.815 177.584 -0.398 0.000 1.172 19 A CA 1.467 53.353 52.037 -0.251 0.000 0.786 19 A CB -0.469 18.388 19.000 -0.239 0.000 0.804 19 A HN 0.684 nan 8.150 nan 0.000 0.479 20 H N -0.673 118.105 119.070 -0.487 0.000 2.538 20 H HA 0.284 4.846 4.556 0.011 0.000 0.286 20 H C 2.043 176.954 175.328 -0.696 0.000 1.035 20 H CA 0.410 56.028 56.048 -0.716 0.000 1.169 20 H CB 0.075 29.053 29.762 -1.307 0.000 1.417 20 H HN 0.586 nan 8.280 nan 0.000 0.567 21 A N 1.110 123.725 122.820 -0.342 0.000 1.849 21 A HA -0.181 4.146 4.320 0.012 0.000 0.217 21 A C 2.736 180.278 177.584 -0.070 0.000 1.202 21 A CA 1.845 53.774 52.037 -0.180 0.000 0.629 21 A CB -1.241 17.728 19.000 -0.052 0.000 0.834 21 A HN 0.482 nan 8.150 nan 0.000 0.447 22 G N -0.855 107.909 108.800 -0.059 0.000 2.469 22 G HA2 -0.306 3.661 3.960 0.012 0.000 0.219 22 G HA3 -0.306 3.661 3.960 0.012 0.000 0.219 22 G C 1.523 176.427 174.900 0.006 0.000 1.150 22 G CA 1.272 46.365 45.100 -0.012 0.000 0.763 22 G HN 0.707 nan 8.290 nan 0.000 0.561 23 E N -0.368 119.811 120.200 -0.034 0.000 2.031 23 E HA -0.151 4.206 4.350 0.012 0.000 0.193 23 E C 2.190 178.899 176.600 0.181 0.000 0.994 23 E CA 0.890 57.319 56.400 0.048 0.000 0.800 23 E CB -0.333 29.384 29.700 0.028 0.000 0.752 23 E HN 0.712 nan 8.360 nan 0.000 0.447 24 Y N -0.173 120.068 120.300 -0.099 0.000 2.181 24 Y HA -0.148 4.409 4.550 0.011 0.000 0.288 24 Y C 2.584 178.481 175.900 -0.005 0.000 1.146 24 Y CA 0.200 58.235 58.100 -0.108 0.000 1.164 24 Y CB -0.386 37.970 38.460 -0.172 0.000 0.982 24 Y HN 0.250 nan 8.280 nan 0.000 0.515 25 G N 0.134 109.051 108.800 0.195 0.000 2.440 25 G HA2 -0.284 3.683 3.960 0.012 0.000 0.218 25 G HA3 -0.284 3.683 3.960 0.012 0.000 0.218 25 G C 1.829 176.771 174.900 0.071 0.000 1.154 25 G CA 1.048 46.225 45.100 0.129 0.000 0.767 25 G HN 0.456 nan 8.290 nan 0.000 0.552 26 A N 0.544 123.412 122.820 0.080 0.000 1.898 26 A HA 0.019 4.346 4.320 0.012 0.000 0.216 26 A C 2.140 179.764 177.584 0.068 0.000 1.181 26 A CA 1.959 54.042 52.037 0.076 0.000 0.620 26 A CB -0.475 18.574 19.000 0.082 0.000 0.819 26 A HN 0.480 nan 8.150 nan 0.000 0.442 27 E N -0.006 120.246 120.200 0.087 0.000 2.058 27 E HA -0.184 4.173 4.350 0.012 0.000 0.194 27 E C 2.133 178.738 176.600 0.007 0.000 0.997 27 E CA 1.250 57.692 56.400 0.071 0.000 0.801 27 E CB -0.281 29.479 29.700 0.100 0.000 0.746 27 E HN 0.531 nan 8.360 nan 0.000 0.450 28 A N 0.865 123.686 122.820 0.002 0.000 1.902 28 A HA -0.166 4.161 4.320 0.012 0.000 0.217 28 A C 2.211 179.718 177.584 -0.129 0.000 1.181 28 A CA 1.243 53.256 52.037 -0.040 0.000 0.623 28 A CB -0.648 18.355 19.000 0.006 0.000 0.818 28 A HN 0.322 nan 8.150 nan 0.000 0.443 29 L N -0.967 120.151 121.223 -0.175 0.000 2.027 29 L HA -0.199 4.148 4.340 0.012 0.000 0.206 29 L C 2.710 179.204 176.870 -0.625 0.000 1.074 29 L CA 1.841 56.401 54.840 -0.467 0.000 0.745 29 L CB -0.483 41.394 42.059 -0.303 0.000 0.898 29 L HN 0.600 nan 8.230 nan 0.000 0.433 30 E N 0.414 120.497 120.200 -0.195 0.000 2.085 30 E HA -0.260 4.097 4.350 0.012 0.000 0.194 30 E C 2.333 178.903 176.600 -0.051 0.000 0.994 30 E CA 1.230 57.622 56.400 -0.014 0.000 0.801 30 E CB 0.076 29.836 29.700 0.100 0.000 0.743 30 E HN 0.359 nan 8.360 nan 0.000 0.453 31 R N 0.071 120.523 120.500 -0.081 0.000 2.096 31 R HA -0.191 4.156 4.340 0.012 0.000 0.240 31 R C 2.590 178.851 176.300 -0.066 0.000 1.139 31 R CA 1.996 58.051 56.100 -0.075 0.000 0.952 31 R CB -0.446 29.807 30.300 -0.078 0.000 0.854 31 R HN 0.363 nan 8.270 nan 0.000 0.436 32 M N 0.158 119.699 119.600 -0.098 0.000 2.059 32 M HA -0.188 4.299 4.480 0.012 0.000 0.259 32 M C 1.565 177.920 176.300 0.092 0.000 1.072 32 M CA 1.853 57.171 55.300 0.030 0.000 1.117 32 M CB -0.123 32.403 32.600 -0.123 0.000 1.320 32 M HN 0.001 nan 8.290 nan 0.000 0.408 33 F N 0.858 120.849 119.950 0.068 0.000 2.154 33 F HA -0.212 4.321 4.527 0.010 0.000 0.301 33 F C 2.145 177.956 175.800 0.019 0.000 1.087 33 F CA 1.337 59.363 58.000 0.044 0.000 1.274 33 F CB -1.288 37.712 39.000 -0.000 0.000 1.009 33 F HN 0.202 nan 8.300 nan 0.000 0.485 34 L N -1.518 119.795 121.223 0.150 0.000 2.131 34 L HA -0.113 4.233 4.340 0.012 0.000 0.206 34 L C 2.364 179.193 176.870 -0.069 0.000 1.087 34 L CA 1.053 55.914 54.840 0.035 0.000 0.767 34 L CB -0.697 41.357 42.059 -0.008 0.000 0.917 34 L HN 0.007 nan 8.230 nan 0.000 0.441 35 S N -0.767 114.818 115.700 -0.192 0.000 2.395 35 S HA 0.057 4.534 4.470 0.012 0.000 0.225 35 S C 0.514 174.722 174.600 -0.653 0.000 1.027 35 S CA 0.782 58.665 58.200 -0.529 0.000 0.965 35 S CB 0.025 62.693 63.200 -0.888 0.000 0.812 35 S HN 0.202 nan 8.310 nan 0.000 0.482 36 F N 1.094 121.100 119.950 0.093 0.000 2.550 36 F HA 0.376 4.911 4.527 0.014 0.000 0.348 36 F C -2.226 173.656 175.800 0.136 0.000 1.219 36 F CA -2.200 55.861 58.000 0.102 0.000 1.203 36 F CB 1.346 40.407 39.000 0.102 0.000 1.436 36 F HN -0.023 nan 8.300 nan 0.000 0.541 37 P HA -0.184 nan 4.420 nan 0.000 0.219 37 P C 1.780 179.191 177.300 0.184 0.000 1.146 37 P CA 1.584 64.791 63.100 0.178 0.000 0.808 37 P CB -0.169 31.591 31.700 0.100 0.000 0.779 38 T N -3.725 110.945 114.554 0.194 0.000 2.929 38 T HA -0.146 4.211 4.350 0.012 0.000 0.271 38 T C 1.671 176.486 174.700 0.192 0.000 1.085 38 T CA 1.816 64.004 62.100 0.147 0.000 1.125 38 T CB -1.740 67.208 68.868 0.133 0.000 0.874 38 T HN 0.250 nan 8.240 nan 0.000 0.494 39 T N 0.185 114.928 114.554 0.315 0.000 2.962 39 T HA 0.024 4.381 4.350 0.012 0.000 0.270 39 T C 1.792 176.803 174.700 0.519 0.000 1.088 39 T CA 0.659 63.036 62.100 0.462 0.000 1.127 39 T CB -0.484 68.669 68.868 0.476 0.000 0.883 39 T HN 0.453 nan 8.240 nan 0.000 0.493 40 K N 1.338 121.928 120.400 0.318 0.000 2.280 40 K HA -0.080 4.247 4.320 0.012 0.000 0.202 40 K C 2.618 179.257 176.600 0.065 0.000 1.047 40 K CA 1.587 57.923 56.287 0.082 0.000 0.942 40 K CB -0.537 31.928 32.500 -0.059 0.000 0.739 40 K HN 0.710 nan 8.250 nan 0.000 0.457 41 T N -1.603 112.941 114.554 -0.017 0.000 2.929 41 T HA -0.176 4.181 4.350 0.012 0.000 0.271 41 T C 1.501 176.002 174.700 -0.331 0.000 1.085 41 T CA 0.984 62.958 62.100 -0.210 0.000 1.125 41 T CB -0.317 68.350 68.868 -0.335 0.000 0.874 41 T HN 0.180 nan 8.240 nan 0.000 0.494 42 Y N -0.055 120.281 120.300 0.059 0.000 2.511 42 Y HA 0.417 4.971 4.550 0.007 0.000 0.279 42 Y C 0.604 176.224 175.900 -0.467 0.000 1.157 42 Y CA -0.874 57.118 58.100 -0.179 0.000 1.300 42 Y CB 0.027 38.348 38.460 -0.232 0.000 1.052 42 Y HN 0.267 nan 8.280 nan 0.000 0.529 43 F N 0.008 119.929 119.950 -0.048 0.000 2.818 43 F HA 0.338 4.873 4.527 0.014 0.000 0.369 43 F C -1.755 173.918 175.800 -0.213 0.000 1.327 43 F CA -1.875 55.933 58.000 -0.321 0.000 1.211 43 F CB 0.551 39.226 39.000 -0.542 0.000 1.036 43 F HN -0.121 nan 8.300 nan 0.000 0.510 44 P HA -0.159 nan 4.420 nan 0.000 0.233 44 P C 0.976 178.354 177.300 0.129 0.000 1.167 44 P CA 1.409 64.549 63.100 0.068 0.000 0.770 44 P CB -0.186 31.538 31.700 0.040 0.000 0.837 45 H N -2.425 116.665 119.070 0.034 0.000 2.524 45 H HA 0.276 4.840 4.556 0.013 0.000 0.280 45 H C -0.120 175.435 175.328 0.380 0.000 1.018 45 H CA -0.673 55.451 56.048 0.127 0.000 1.165 45 H CB -1.030 28.778 29.762 0.076 0.000 1.411 45 H HN 0.123 nan 8.280 nan 0.000 0.569 46 F N 1.125 120.909 119.950 -0.277 0.000 2.492 46 F HA 0.180 4.716 4.527 0.014 0.000 0.327 46 F C 0.193 175.928 175.800 -0.108 0.000 1.079 46 F CA -1.505 56.374 58.000 -0.202 0.000 0.967 46 F CB 1.899 40.784 39.000 -0.192 0.000 1.169 46 F HN -0.012 nan 8.300 nan 0.000 0.472 47 D N 3.437 123.863 120.400 0.043 0.000 2.338 47 D HA 0.149 4.796 4.640 0.012 0.000 0.255 47 D C 0.247 176.554 176.300 0.012 0.000 1.237 47 D CA 0.258 54.261 54.000 0.005 0.000 0.883 47 D CB 0.654 41.434 40.800 -0.034 0.000 1.087 47 D HN 0.423 nan 8.370 nan 0.000 0.485 48 L N 2.341 123.563 121.223 -0.001 0.000 2.685 48 L HA 0.166 4.513 4.340 0.012 0.000 0.233 48 L C 0.802 177.688 176.870 0.027 0.000 1.173 48 L CA -0.325 54.497 54.840 -0.030 0.000 0.961 48 L CB -0.198 41.721 42.059 -0.235 0.000 1.217 48 L HN 0.174 nan 8.230 nan 0.000 0.478 49 S N -0.666 115.053 115.700 0.032 0.000 2.563 49 S HA -0.037 4.440 4.470 0.012 0.000 0.284 49 S C 0.230 174.899 174.600 0.114 0.000 1.331 49 S CA -0.230 58.008 58.200 0.063 0.000 1.047 49 S CB 0.179 63.401 63.200 0.037 0.000 0.859 49 S HN 0.281 nan 8.310 nan 0.000 0.514 50 H N 0.815 119.902 119.070 0.030 0.000 3.125 50 H HA 0.300 4.863 4.556 0.011 0.000 0.310 50 H C 1.345 176.689 175.328 0.027 0.000 0.980 50 H CA 1.276 57.346 56.048 0.037 0.000 1.422 50 H CB -0.434 29.345 29.762 0.029 0.000 1.432 50 H HN 0.827 nan 8.280 nan 0.000 0.577 51 G N 3.090 111.755 108.800 -0.224 0.000 2.194 51 G HA2 -0.295 3.672 3.960 0.012 0.000 0.236 51 G HA3 -0.295 3.672 3.960 0.012 0.000 0.236 51 G C 0.485 175.324 174.900 -0.102 0.000 0.987 51 G CA 0.441 45.386 45.100 -0.259 0.000 0.635 51 G HN 1.153 nan 8.290 nan 0.000 0.520 52 S N 0.496 116.168 115.700 -0.046 0.000 2.558 52 S HA 0.565 5.042 4.470 0.012 0.000 0.288 52 S C 1.769 176.331 174.600 -0.063 0.000 1.318 52 S CA 0.666 58.837 58.200 -0.049 0.000 1.056 52 S CB 1.601 64.777 63.200 -0.040 0.000 0.853 52 S HN 1.804 nan 8.310 nan 0.000 0.505 53 A N 2.779 125.551 122.820 -0.081 0.000 1.969 53 A HA -0.071 4.256 4.320 0.012 0.000 0.218 53 A C 2.318 179.826 177.584 -0.125 0.000 1.169 53 A CA 1.481 53.469 52.037 -0.082 0.000 0.635 53 A CB -0.842 18.115 19.000 -0.072 0.000 0.810 53 A HN 0.946 nan 8.150 nan 0.000 0.445 54 Q N -0.638 119.020 119.800 -0.237 0.000 2.084 54 Q HA -0.104 4.243 4.340 0.012 0.000 0.202 54 Q C 2.080 177.880 176.000 -0.333 0.000 0.978 54 Q CA 1.634 57.136 55.803 -0.502 0.000 0.844 54 Q CB -0.249 27.873 28.738 -1.026 0.000 0.898 54 Q HN 0.487 nan 8.270 nan 0.000 0.426 55 V N 1.109 120.963 119.914 -0.100 0.000 2.427 55 V HA -0.254 3.873 4.120 0.012 0.000 0.248 55 V C 1.969 178.148 176.094 0.141 0.000 1.051 55 V CA 1.696 64.094 62.300 0.164 0.000 1.048 55 V CB -0.356 31.588 31.823 0.201 0.000 0.666 55 V HN 0.299 nan 8.190 nan 0.000 0.456 56 K N 0.207 120.641 120.400 0.056 0.000 2.057 56 K HA -0.069 4.258 4.320 0.012 0.000 0.206 56 K C 2.293 178.929 176.600 0.061 0.000 1.050 56 K CA 1.418 57.734 56.287 0.048 0.000 0.935 56 K CB -0.640 31.865 32.500 0.008 0.000 0.715 56 K HN 0.533 nan 8.250 nan 0.000 0.439 57 G N 0.705 109.535 108.800 0.051 0.000 2.418 57 G HA2 -0.306 3.661 3.960 0.012 0.000 0.217 57 G HA3 -0.306 3.661 3.960 0.012 0.000 0.217 57 G C 1.358 176.359 174.900 0.168 0.000 1.158 57 G CA 1.224 46.373 45.100 0.081 0.000 0.771 57 G HN 0.341 nan 8.290 nan 0.000 0.545 58 H N 0.871 120.033 119.070 0.154 0.000 2.357 58 H HA 0.031 4.594 4.556 0.011 0.000 0.301 58 H C 2.677 178.128 175.328 0.205 0.000 1.082 58 H CA 1.751 57.956 56.048 0.263 0.000 1.342 58 H CB -0.671 29.391 29.762 0.499 0.000 1.389 58 H HN 0.213 nan 8.280 nan 0.000 0.511 59 G N 0.805 109.642 108.800 0.061 0.000 2.529 59 G HA2 -0.391 3.576 3.960 0.012 0.000 0.219 59 G HA3 -0.391 3.576 3.960 0.012 0.000 0.219 59 G C 1.771 176.680 174.900 0.015 0.000 1.177 59 G CA 1.043 46.148 45.100 0.007 0.000 0.773 59 G HN 0.445 nan 8.290 nan 0.000 0.573 60 K N 0.377 120.801 120.400 0.042 0.000 2.044 60 K HA -0.131 4.196 4.320 0.012 0.000 0.210 60 K C 2.602 179.238 176.600 0.060 0.000 1.049 60 K CA 1.561 57.878 56.287 0.049 0.000 0.927 60 K CB -0.182 32.345 32.500 0.045 0.000 0.713 60 K HN 0.238 nan 8.250 nan 0.000 0.443 61 K N 0.133 120.565 120.400 0.053 0.000 2.057 61 K HA -0.100 4.227 4.320 0.012 0.000 0.207 61 K C 2.068 178.696 176.600 0.047 0.000 1.049 61 K CA 1.223 57.554 56.287 0.074 0.000 0.931 61 K CB -0.067 32.514 32.500 0.134 0.000 0.714 61 K HN 0.008 nan 8.250 nan 0.000 0.440 62 V N 1.475 121.358 119.914 -0.052 0.000 2.295 62 V HA -0.259 3.868 4.120 0.012 0.000 0.246 62 V C 2.377 178.520 176.094 0.081 0.000 1.049 62 V CA 2.107 64.391 62.300 -0.027 0.000 1.024 62 V CB -0.615 31.123 31.823 -0.141 0.000 0.648 62 V HN 0.354 nan 8.190 nan 0.000 0.447 63 A N -0.449 122.457 122.820 0.143 0.000 1.930 63 A HA -0.214 4.113 4.320 0.012 0.000 0.217 63 A C 1.972 179.747 177.584 0.319 0.000 1.175 63 A CA 1.828 54.059 52.037 0.323 0.000 0.627 63 A CB -0.533 18.665 19.000 0.329 0.000 0.815 63 A HN 0.530 nan 8.150 nan 0.000 0.443 64 D N 0.084 120.602 120.400 0.197 0.000 2.178 64 D HA -0.003 4.644 4.640 0.012 0.000 0.202 64 D C 2.182 178.575 176.300 0.154 0.000 0.974 64 D CA 1.342 55.448 54.000 0.177 0.000 0.841 64 D CB -0.317 40.556 40.800 0.123 0.000 0.953 64 D HN 0.415 nan 8.370 nan 0.000 0.478 65 A N 0.475 123.367 122.820 0.120 0.000 1.930 65 A HA -0.085 4.242 4.320 0.012 0.000 0.217 65 A C 2.330 179.950 177.584 0.060 0.000 1.175 65 A CA 0.753 52.843 52.037 0.090 0.000 0.627 65 A CB -0.626 18.422 19.000 0.080 0.000 0.815 65 A HN 0.203 nan 8.150 nan 0.000 0.443 66 L N -0.798 120.440 121.223 0.026 0.000 2.093 66 L HA -0.125 4.222 4.340 0.012 0.000 0.208 66 L C 2.706 179.481 176.870 -0.157 0.000 1.085 66 L CA 1.604 56.371 54.840 -0.121 0.000 0.755 66 L CB -0.772 41.072 42.059 -0.358 0.000 0.904 66 L HN 0.334 nan 8.230 nan 0.000 0.435 67 T N -0.668 113.944 114.554 0.097 0.000 2.746 67 T HA -0.175 4.182 4.350 0.012 0.000 0.267 67 T C 1.690 176.488 174.700 0.163 0.000 1.039 67 T CA 1.536 63.789 62.100 0.254 0.000 1.142 67 T CB -0.330 68.801 68.868 0.439 0.000 0.866 67 T HN 0.281 nan 8.240 nan 0.000 0.444 68 N N 1.893 120.696 118.700 0.171 0.000 2.036 68 N HA -0.127 4.619 4.740 0.012 0.000 0.195 68 N C 1.948 177.608 175.510 0.251 0.000 1.037 68 N CA 2.021 55.209 53.050 0.229 0.000 0.855 68 N CB -0.645 37.938 38.487 0.160 0.000 1.033 68 N HN 0.372 nan 8.380 nan 0.000 0.423 69 A N 0.097 123.011 122.820 0.157 0.000 1.877 69 A HA -0.068 4.259 4.320 0.012 0.000 0.216 69 A C 2.562 180.270 177.584 0.207 0.000 1.186 69 A CA 1.817 53.969 52.037 0.191 0.000 0.620 69 A CB -0.982 18.116 19.000 0.164 0.000 0.822 69 A HN 0.192 nan 8.150 nan 0.000 0.443 70 V N -0.167 119.788 119.914 0.069 0.000 2.332 70 V HA -0.263 3.864 4.120 0.012 0.000 0.248 70 V C 2.949 179.009 176.094 -0.058 0.000 1.055 70 V CA 2.006 64.228 62.300 -0.130 0.000 1.038 70 V CB -1.138 30.527 31.823 -0.262 0.000 0.651 70 V HN 0.612 nan 8.190 nan 0.000 0.450 71 A N -1.762 121.036 122.820 -0.037 0.000 2.119 71 A HA -0.100 4.227 4.320 0.012 0.000 0.217 71 A C 1.422 178.737 177.584 -0.449 0.000 1.153 71 A CA 0.917 52.832 52.037 -0.203 0.000 0.692 71 A CB -0.374 18.505 19.000 -0.202 0.000 0.799 71 A HN 0.731 nan 8.150 nan 0.000 0.458 72 H N -1.360 117.732 119.070 0.037 0.000 2.587 72 H HA 0.190 4.753 4.556 0.012 0.000 0.245 72 H C 1.036 176.389 175.328 0.043 0.000 1.238 72 H CA 0.017 56.087 56.048 0.035 0.000 0.963 72 H CB 0.311 30.094 29.762 0.034 0.000 1.904 72 H HN 0.192 nan 8.280 nan 0.000 0.584 73 V N 0.612 120.580 119.914 0.090 0.000 2.720 73 V HA -0.175 3.952 4.120 0.012 0.000 0.256 73 V C 0.964 177.106 176.094 0.080 0.000 1.082 73 V CA 1.808 64.167 62.300 0.098 0.000 1.101 73 V CB 0.046 31.893 31.823 0.039 0.000 0.693 73 V HN 0.336 nan 8.190 nan 0.000 0.479 74 D N 0.170 120.608 120.400 0.064 0.000 2.352 74 D HA 0.150 4.797 4.640 0.012 0.000 0.236 74 D C 0.151 176.485 176.300 0.057 0.000 1.148 74 D CA 0.519 54.549 54.000 0.050 0.000 0.844 74 D CB 0.233 41.054 40.800 0.035 0.000 0.933 74 D HN 0.585 nan 8.370 nan 0.000 0.507 75 D N -0.645 119.800 120.400 0.074 0.000 4.239 75 D HA 0.041 4.688 4.640 0.012 0.000 0.242 75 D C 1.140 177.474 176.300 0.057 0.000 1.453 75 D CA -0.047 53.990 54.000 0.060 0.000 0.841 75 D CB -0.259 40.583 40.800 0.070 0.000 1.362 75 D HN -0.156 nan 8.370 nan 0.000 0.855 76 M N -0.176 119.453 119.600 0.049 0.000 2.254 76 M HA 0.087 4.574 4.480 0.012 0.000 0.265 76 M C -0.902 175.394 176.300 -0.007 0.000 1.066 76 M CA 1.072 56.392 55.300 0.033 0.000 1.123 76 M CB -0.902 31.714 32.600 0.026 0.000 1.388 76 M HN 0.094 nan 8.290 nan 0.000 0.425 77 P HA -0.084 nan 4.420 nan 0.000 0.217 77 P C 0.486 177.774 177.300 -0.021 0.000 1.150 77 P CA 1.394 64.478 63.100 -0.027 0.000 0.832 77 P CB -0.274 31.410 31.700 -0.026 0.000 0.787 78 N N -0.307 118.383 118.700 -0.017 0.000 2.106 78 N HA -0.090 4.657 4.740 0.012 0.000 0.188 78 N C 1.852 177.333 175.510 -0.048 0.000 1.029 78 N CA 1.029 54.065 53.050 -0.025 0.000 0.848 78 N CB -0.567 37.906 38.487 -0.024 0.000 1.007 78 N HN 0.002 nan 8.380 nan 0.000 0.423 79 A N 0.823 123.602 122.820 -0.068 0.000 1.978 79 A HA -0.076 4.250 4.320 0.012 0.000 0.220 79 A C 1.822 179.370 177.584 -0.060 0.000 1.170 79 A CA 1.130 53.093 52.037 -0.123 0.000 0.636 79 A CB -0.445 18.479 19.000 -0.127 0.000 0.810 79 A HN 0.241 nan 8.150 nan 0.000 0.448 80 L N -0.851 120.353 121.223 -0.032 0.000 2.628 80 L HA 0.070 4.417 4.340 0.012 0.000 0.229 80 L C 2.344 179.211 176.870 -0.004 0.000 1.137 80 L CA 0.511 55.340 54.840 -0.017 0.000 0.909 80 L CB -0.040 41.997 42.059 -0.036 0.000 1.137 80 L HN 0.456 nan 8.230 nan 0.000 0.470 81 S N 0.810 116.506 115.700 -0.007 0.000 2.370 81 S HA -0.224 4.253 4.470 0.012 0.000 0.226 81 S C 2.180 176.796 174.600 0.028 0.000 1.033 81 S CA 1.680 59.883 58.200 0.006 0.000 1.011 81 S CB 0.131 63.333 63.200 0.003 0.000 0.852 81 S HN 0.519 nan 8.310 nan 0.000 0.457 82 A N 0.823 123.663 122.820 0.033 0.000 1.902 82 A HA 0.023 4.350 4.320 0.012 0.000 0.217 82 A C 2.101 179.734 177.584 0.081 0.000 1.181 82 A CA 1.438 53.507 52.037 0.053 0.000 0.623 82 A CB -0.770 18.258 19.000 0.047 0.000 0.818 82 A HN 0.517 nan 8.150 nan 0.000 0.443 83 L N 0.674 121.955 121.223 0.096 0.000 2.093 83 L HA -0.115 4.232 4.340 0.012 0.000 0.208 83 L C 2.922 179.929 176.870 0.230 0.000 1.085 83 L CA 2.356 57.305 54.840 0.181 0.000 0.755 83 L CB -0.548 41.604 42.059 0.155 0.000 0.904 83 L HN 0.568 nan 8.230 nan 0.000 0.435 84 S N -1.739 114.018 115.700 0.095 0.000 2.383 84 S HA -0.177 4.300 4.470 0.012 0.000 0.227 84 S C 1.741 176.351 174.600 0.016 0.000 1.026 84 S CA 1.101 59.334 58.200 0.056 0.000 0.981 84 S CB -0.598 62.594 63.200 -0.014 0.000 0.818 84 S HN 0.420 nan 8.310 nan 0.000 0.472 85 D N 1.698 122.099 120.400 0.002 0.000 2.104 85 D HA -0.069 4.578 4.640 0.012 0.000 0.194 85 D C 1.914 178.164 176.300 -0.082 0.000 0.994 85 D CA 1.197 55.161 54.000 -0.058 0.000 0.830 85 D CB -0.625 40.243 40.800 0.114 0.000 0.959 85 D HN 0.391 nan 8.370 nan 0.000 0.452 86 L N 0.415 121.661 121.223 0.038 0.000 2.017 86 L HA -0.187 4.160 4.340 0.012 0.000 0.208 86 L C 2.016 178.845 176.870 -0.068 0.000 1.073 86 L CA 1.932 56.773 54.840 0.002 0.000 0.745 86 L CB -0.526 41.537 42.059 0.007 0.000 0.894 86 L HN 0.051 nan 8.230 nan 0.000 0.432 87 H N -0.828 118.240 119.070 -0.003 0.000 2.428 87 H HA 0.117 4.679 4.556 0.009 0.000 0.296 87 H C 2.139 177.358 175.328 -0.181 0.000 1.062 87 H CA 1.173 57.248 56.048 0.045 0.000 1.350 87 H CB -0.384 29.558 29.762 0.299 0.000 1.403 87 H HN 0.490 nan 8.280 nan 0.000 0.533 88 A N 0.362 123.072 122.820 -0.183 0.000 1.929 88 A HA -0.144 4.183 4.320 0.012 0.000 0.216 88 A C 1.489 178.759 177.584 -0.523 0.000 1.176 88 A CA 1.507 53.176 52.037 -0.613 0.000 0.628 88 A CB -0.179 18.527 19.000 -0.491 0.000 0.816 88 A HN 0.433 nan 8.150 nan 0.000 0.444 89 H N -0.935 118.048 119.070 -0.146 0.000 2.553 89 H HA 0.167 4.725 4.556 0.004 0.000 0.276 89 H C 1.356 176.612 175.328 -0.119 0.000 0.979 89 H CA 1.204 57.181 56.048 -0.118 0.000 1.268 89 H CB 0.263 29.986 29.762 -0.065 0.000 1.450 89 H HN 0.407 nan 8.280 nan 0.000 0.527 90 K N 0.375 120.753 120.400 -0.038 0.000 2.363 90 K HA 0.212 4.539 4.320 0.012 0.000 0.215 90 K C 2.310 178.841 176.600 -0.116 0.000 1.179 90 K CA -0.064 56.182 56.287 -0.068 0.000 0.856 90 K CB -0.264 32.196 32.500 -0.065 0.000 1.371 90 K HN 0.059 nan 8.250 nan 0.000 0.455 91 L N 1.121 122.246 121.223 -0.163 0.000 2.017 91 L HA -0.007 4.340 4.340 0.012 0.000 0.208 91 L C 0.527 177.329 176.870 -0.112 0.000 1.073 91 L CA 0.892 55.625 54.840 -0.178 0.000 0.745 91 L CB -0.511 41.371 42.059 -0.296 0.000 0.894 91 L HN 0.298 nan 8.230 nan 0.000 0.432 92 R N -0.708 119.705 120.500 -0.145 0.000 3.422 92 R HA -0.135 4.212 4.340 0.012 0.000 0.267 92 R C -0.621 175.701 176.300 0.037 0.000 1.074 92 R CA -0.177 55.815 56.100 -0.181 0.000 0.718 92 R CB -2.092 28.128 30.300 -0.133 0.000 1.157 92 R HN 0.106 nan 8.270 nan 0.000 0.440 93 V N 1.264 121.219 119.914 0.069 0.000 2.572 93 V HA -0.006 4.120 4.120 0.012 0.000 0.291 93 V C 1.198 177.402 176.094 0.183 0.000 1.039 93 V CA -0.072 62.093 62.300 -0.226 0.000 1.055 93 V CB 1.236 32.786 31.823 -0.456 0.000 0.969 93 V HN 0.202 nan 8.190 nan 0.000 0.482 94 D N 6.522 127.032 120.400 0.184 0.000 2.488 94 D HA 0.030 4.677 4.640 0.012 0.000 0.238 94 D C -1.591 174.842 176.300 0.221 0.000 1.138 94 D CA -1.143 53.014 54.000 0.262 0.000 0.873 94 D CB 1.835 42.784 40.800 0.248 0.000 1.183 94 D HN 0.275 nan 8.370 nan 0.000 0.458 95 P HA -0.175 nan 4.420 nan 0.000 0.218 95 P C 1.504 178.900 177.300 0.160 0.000 1.146 95 P CA 0.863 64.016 63.100 0.087 0.000 0.813 95 P CB 0.052 31.655 31.700 -0.163 0.000 0.778 96 V N -2.676 117.296 119.914 0.096 0.000 2.594 96 V HA -0.238 3.889 4.120 0.012 0.000 0.253 96 V C 1.533 177.650 176.094 0.038 0.000 1.069 96 V CA 2.064 64.394 62.300 0.050 0.000 1.082 96 V CB -1.891 29.949 31.823 0.028 0.000 0.680 96 V HN 0.037 nan 8.190 nan 0.000 0.469 97 N N 0.357 119.085 118.700 0.047 0.000 2.453 97 N HA 0.057 4.804 4.740 0.012 0.000 0.183 97 N C 1.379 176.818 175.510 -0.119 0.000 1.041 97 N CA 1.430 54.448 53.050 -0.054 0.000 0.900 97 N CB -0.451 37.980 38.487 -0.094 0.000 0.961 97 N HN 0.584 nan 8.380 nan 0.000 0.443 98 F N 1.272 121.170 119.950 -0.087 0.000 2.234 98 F HA -0.020 4.512 4.527 0.009 0.000 0.299 98 F C 2.031 177.778 175.800 -0.088 0.000 1.087 98 F CA 0.850 58.792 58.000 -0.097 0.000 1.340 98 F CB -0.028 38.886 39.000 -0.144 0.000 1.031 98 F HN -0.048 nan 8.300 nan 0.000 0.500 99 K N 0.313 120.758 120.400 0.075 0.000 2.097 99 K HA -0.124 4.203 4.320 0.012 0.000 0.206 99 K C 1.969 178.545 176.600 -0.039 0.000 1.049 99 K CA 1.176 57.466 56.287 0.005 0.000 0.933 99 K CB -0.332 32.145 32.500 -0.039 0.000 0.717 99 K HN 0.305 nan 8.250 nan 0.000 0.442 100 L N 0.412 121.548 121.223 -0.145 0.000 2.027 100 L HA -0.155 4.192 4.340 0.012 0.000 0.206 100 L C 2.389 179.252 176.870 -0.012 0.000 1.074 100 L CA 0.521 55.186 54.840 -0.292 0.000 0.745 100 L CB -0.418 41.353 42.059 -0.480 0.000 0.898 100 L HN 0.158 nan 8.230 nan 0.000 0.433 101 L N -0.532 120.680 121.223 -0.019 0.000 2.093 101 L HA -0.117 4.230 4.340 0.012 0.000 0.208 101 L C 2.537 179.434 176.870 0.045 0.000 1.085 101 L CA 1.631 56.472 54.840 0.003 0.000 0.755 101 L CB -0.480 41.545 42.059 -0.056 0.000 0.904 101 L HN 0.067 nan 8.230 nan 0.000 0.435 102 S N -1.425 114.313 115.700 0.063 0.000 2.368 102 S HA -0.235 4.242 4.470 0.012 0.000 0.224 102 S C 1.898 176.575 174.600 0.129 0.000 1.029 102 S CA 1.274 59.525 58.200 0.083 0.000 0.988 102 S CB -0.560 62.685 63.200 0.075 0.000 0.838 102 S HN 0.735 nan 8.310 nan 0.000 0.462 103 H N 0.907 120.017 119.070 0.066 0.000 2.290 103 H HA -0.111 4.451 4.556 0.011 0.000 0.298 103 H C 2.117 177.507 175.328 0.103 0.000 1.087 103 H CA 1.953 58.063 56.048 0.104 0.000 1.291 103 H CB -0.810 29.026 29.762 0.123 0.000 1.369 103 H HN 0.369 nan 8.280 nan 0.000 0.492 104 C N 0.094 119.397 119.300 0.005 0.000 2.422 104 C HA -0.049 4.418 4.460 0.012 0.000 0.279 104 C C 2.986 177.926 174.990 -0.083 0.000 1.305 104 C CA 0.777 59.747 59.018 -0.079 0.000 1.757 104 C CB -1.166 26.593 27.740 0.032 0.000 1.962 104 C HN 0.545 nan 8.230 nan 0.000 0.499 105 L N 0.145 121.363 121.223 -0.008 0.000 2.017 105 L HA -0.155 4.191 4.340 0.012 0.000 0.208 105 L C 2.612 179.496 176.870 0.024 0.000 1.073 105 L CA 1.388 56.257 54.840 0.047 0.000 0.745 105 L CB -0.596 41.531 42.059 0.112 0.000 0.894 105 L HN 0.354 nan 8.230 nan 0.000 0.432 106 L N -0.924 120.309 121.223 0.017 0.000 2.043 106 L HA -0.247 4.100 4.340 0.012 0.000 0.212 106 L C 2.548 179.252 176.870 -0.277 0.000 1.075 106 L CA 1.136 55.969 54.840 -0.013 0.000 0.752 106 L CB -0.633 41.478 42.059 0.086 0.000 0.891 106 L HN 0.115 nan 8.230 nan 0.000 0.432 107 V N -0.517 119.206 119.914 -0.318 0.000 2.295 107 V HA -0.278 3.849 4.120 0.012 0.000 0.246 107 V C 2.563 178.450 176.094 -0.345 0.000 1.049 107 V CA 2.339 64.415 62.300 -0.373 0.000 1.024 107 V CB -0.720 30.886 31.823 -0.362 0.000 0.648 107 V HN 0.497 nan 8.190 nan 0.000 0.447 108 T N 0.592 115.001 114.554 -0.243 0.000 2.684 108 T HA -0.177 4.180 4.350 0.012 0.000 0.267 108 T C 1.889 176.420 174.700 -0.281 0.000 1.036 108 T CA 1.703 63.682 62.100 -0.202 0.000 1.148 108 T CB -0.345 68.450 68.868 -0.120 0.000 0.863 108 T HN 0.300 nan 8.240 nan 0.000 0.436 109 L N 0.755 121.816 121.223 -0.271 0.000 2.046 109 L HA -0.106 4.241 4.340 0.012 0.000 0.208 109 L C 3.100 179.677 176.870 -0.489 0.000 1.077 109 L CA 1.249 55.937 54.840 -0.253 0.000 0.747 109 L CB -0.768 41.296 42.059 0.009 0.000 0.896 109 L HN 0.252 nan 8.230 nan 0.000 0.432 110 A N 0.181 122.432 122.820 -0.948 0.000 1.883 110 A HA -0.221 4.106 4.320 0.012 0.000 0.217 110 A C 2.489 179.755 177.584 -0.531 0.000 1.186 110 A CA 1.944 53.300 52.037 -1.134 0.000 0.624 110 A CB -0.773 17.483 19.000 -1.239 0.000 0.822 110 A HN 0.418 nan 8.150 nan 0.000 0.444 111 A N -2.322 120.225 122.820 -0.455 0.000 2.067 111 A HA -0.111 4.216 4.320 0.012 0.000 0.219 111 A C 1.949 179.243 177.584 -0.485 0.000 1.158 111 A CA 1.487 53.271 52.037 -0.422 0.000 0.661 111 A CB -0.575 18.158 19.000 -0.445 0.000 0.801 111 A HN 0.688 nan 8.150 nan 0.000 0.452 112 H N -1.931 116.918 119.070 -0.368 0.000 2.885 112 H HA 0.338 4.901 4.556 0.011 0.000 0.260 112 H C -0.094 175.110 175.328 -0.208 0.000 0.985 112 H CA 0.290 56.132 56.048 -0.343 0.000 1.210 112 H CB 0.524 29.878 29.762 -0.680 0.000 1.466 112 H HN 0.296 nan 8.280 nan 0.000 0.493 113 L N 3.034 124.212 121.223 -0.076 0.000 2.784 113 L HA 0.195 4.542 4.340 0.012 0.000 0.241 113 L C -1.655 175.232 176.870 0.028 0.000 1.352 113 L CA -1.288 53.553 54.840 0.001 0.000 0.911 113 L CB 1.382 43.473 42.059 0.053 0.000 1.227 113 L HN -0.049 nan 8.230 nan 0.000 0.501 114 P HA -0.238 nan 4.420 nan 0.000 0.215 114 P C 1.489 178.827 177.300 0.062 0.000 1.157 114 P CA 1.640 64.750 63.100 0.017 0.000 0.874 114 P CB 0.474 32.164 31.700 -0.017 0.000 0.790 115 A N 0.185 123.033 122.820 0.047 0.000 1.902 115 A HA -0.187 4.139 4.320 0.012 0.000 0.217 115 A C 2.092 179.719 177.584 0.070 0.000 1.181 115 A CA 1.840 53.907 52.037 0.050 0.000 0.623 115 A CB -1.108 17.911 19.000 0.032 0.000 0.818 115 A HN 0.147 nan 8.150 nan 0.000 0.443 116 E N -1.389 118.866 120.200 0.092 0.000 2.230 116 E HA 0.065 4.422 4.350 0.012 0.000 0.192 116 E C 0.390 177.076 176.600 0.144 0.000 0.987 116 E CA 0.158 56.619 56.400 0.101 0.000 0.841 116 E CB -0.176 29.587 29.700 0.104 0.000 0.783 116 E HN 0.530 nan 8.360 nan 0.000 0.481 117 F N 2.793 122.753 119.950 0.016 0.000 2.666 117 F HA 0.103 4.636 4.527 0.011 0.000 0.362 117 F C 0.424 176.251 175.800 0.046 0.000 1.190 117 F CA -0.472 57.543 58.000 0.024 0.000 1.328 117 F CB -0.713 38.278 39.000 -0.015 0.000 1.682 117 F HN -0.163 nan 8.300 nan 0.000 0.623 118 T N 0.253 114.771 114.554 -0.059 0.000 2.698 118 T HA 0.207 4.564 4.350 0.012 0.000 0.295 118 T C -1.521 173.093 174.700 -0.145 0.000 1.007 118 T CA -1.324 60.744 62.100 -0.053 0.000 0.980 118 T CB 0.686 69.535 68.868 -0.031 0.000 1.036 118 T HN 0.071 nan 8.240 nan 0.000 0.526 119 P HA 0.018 nan 4.420 nan 0.000 0.216 119 P C 1.729 178.952 177.300 -0.128 0.000 1.153 119 P CA 1.474 64.520 63.100 -0.090 0.000 0.848 119 P CB -0.432 31.238 31.700 -0.050 0.000 0.787 120 A N -0.616 122.148 122.820 -0.093 0.000 1.902 120 A HA -0.160 4.167 4.320 0.012 0.000 0.217 120 A C 2.365 179.896 177.584 -0.088 0.000 1.181 120 A CA 1.828 53.818 52.037 -0.079 0.000 0.623 120 A CB -1.682 17.288 19.000 -0.050 0.000 0.818 120 A HN 0.046 nan 8.150 nan 0.000 0.443 121 V N -0.687 119.157 119.914 -0.116 0.000 2.379 121 V HA -0.252 3.875 4.120 0.012 0.000 0.245 121 V C 2.369 178.366 176.094 -0.163 0.000 1.044 121 V CA 2.132 64.365 62.300 -0.112 0.000 1.036 121 V CB -0.951 30.817 31.823 -0.091 0.000 0.664 121 V HN 0.859 nan 8.190 nan 0.000 0.453 122 H N 0.329 119.070 119.070 -0.548 0.000 2.289 122 H HA -0.228 4.334 4.556 0.011 0.000 0.296 122 H C 2.277 177.490 175.328 -0.192 0.000 1.091 122 H CA 1.648 57.316 56.048 -0.633 0.000 1.274 122 H CB 0.050 29.320 29.762 -0.820 0.000 1.364 122 H HN 0.411 nan 8.280 nan 0.000 0.490 123 A N 0.247 123.007 122.820 -0.100 0.000 1.892 123 A HA -0.219 4.108 4.320 0.012 0.000 0.218 123 A C 2.618 180.209 177.584 0.012 0.000 1.188 123 A CA 2.128 54.120 52.037 -0.075 0.000 0.631 123 A CB -0.943 17.993 19.000 -0.107 0.000 0.822 123 A HN 0.537 nan 8.150 nan 0.000 0.447 124 S N -0.288 115.420 115.700 0.013 0.000 2.383 124 S HA -0.060 4.416 4.470 0.012 0.000 0.227 124 S C 1.817 176.485 174.600 0.114 0.000 1.026 124 S CA 1.383 59.609 58.200 0.044 0.000 0.981 124 S CB -0.428 62.780 63.200 0.014 0.000 0.818 124 S HN 0.485 nan 8.310 nan 0.000 0.472 125 L N 1.093 122.395 121.223 0.132 0.000 2.056 125 L HA -0.136 4.211 4.340 0.012 0.000 0.207 125 L C 2.379 179.405 176.870 0.260 0.000 1.078 125 L CA 1.312 56.292 54.840 0.234 0.000 0.749 125 L CB -0.512 41.702 42.059 0.257 0.000 0.901 125 L HN 0.234 nan 8.230 nan 0.000 0.433 126 D N 0.166 120.697 120.400 0.218 0.000 2.117 126 D HA -0.187 4.460 4.640 0.012 0.000 0.197 126 D C 2.155 178.522 176.300 0.112 0.000 0.987 126 D CA 1.327 55.436 54.000 0.182 0.000 0.829 126 D CB 0.184 41.100 40.800 0.193 0.000 0.961 126 D HN 0.130 nan 8.370 nan 0.000 0.460 127 K N -0.800 119.661 120.400 0.101 0.000 2.057 127 K HA -0.115 4.212 4.320 0.012 0.000 0.206 127 K C 2.085 178.734 176.600 0.082 0.000 1.050 127 K CA 0.919 57.246 56.287 0.068 0.000 0.935 127 K CB -0.361 32.174 32.500 0.058 0.000 0.715 127 K HN 0.189 nan 8.250 nan 0.000 0.439 128 F N 2.143 122.086 119.950 -0.011 0.000 2.069 128 F HA -0.194 4.341 4.527 0.014 0.000 0.298 128 F C 1.773 177.545 175.800 -0.046 0.000 1.113 128 F CA 1.427 59.406 58.000 -0.034 0.000 1.214 128 F CB -0.404 38.573 39.000 -0.039 0.000 0.978 128 F HN -0.127 nan 8.300 nan 0.000 0.474 129 L N 0.193 121.280 121.223 -0.228 0.000 2.046 129 L HA -0.196 4.151 4.340 0.012 0.000 0.208 129 L C 2.841 179.571 176.870 -0.234 0.000 1.077 129 L CA 1.191 55.840 54.840 -0.318 0.000 0.747 129 L CB -1.290 40.733 42.059 -0.061 0.000 0.896 129 L HN 0.301 nan 8.230 nan 0.000 0.432 130 A N -0.922 121.823 122.820 -0.125 0.000 1.940 130 A HA -0.256 4.071 4.320 0.012 0.000 0.219 130 A C 2.556 180.032 177.584 -0.180 0.000 1.176 130 A CA 2.165 54.131 52.037 -0.119 0.000 0.631 130 A CB -0.683 18.280 19.000 -0.063 0.000 0.814 130 A HN 0.381 nan 8.150 nan 0.000 0.446 131 S N -0.793 114.788 115.700 -0.198 0.000 2.368 131 S HA -0.113 4.364 4.470 0.012 0.000 0.224 131 S C 1.919 176.353 174.600 -0.278 0.000 1.029 131 S CA 1.499 59.580 58.200 -0.198 0.000 0.988 131 S CB -0.481 62.637 63.200 -0.136 0.000 0.838 131 S HN 0.299 nan 8.310 nan 0.000 0.462 132 V N 1.464 121.125 119.914 -0.421 0.000 2.287 132 V HA -0.144 3.983 4.120 0.012 0.000 0.248 132 V C 2.674 178.573 176.094 -0.326 0.000 1.053 132 V CA 2.255 64.309 62.300 -0.410 0.000 1.027 132 V CB -1.026 30.453 31.823 -0.572 0.000 0.646 132 V HN 0.485 nan 8.190 nan 0.000 0.447 133 S N -0.512 115.001 115.700 -0.313 0.000 2.368 133 S HA -0.207 4.270 4.470 0.012 0.000 0.225 133 S C 2.076 176.347 174.600 -0.549 0.000 1.030 133 S CA 1.945 59.891 58.200 -0.424 0.000 0.999 133 S CB -0.432 62.612 63.200 -0.260 0.000 0.844 133 S HN 0.699 nan 8.310 nan 0.000 0.459 134 T N 2.252 116.586 114.554 -0.366 0.000 2.652 134 T HA -0.087 4.270 4.350 0.012 0.000 0.267 134 T C 1.961 176.481 174.700 -0.299 0.000 1.039 134 T CA 1.466 63.375 62.100 -0.317 0.000 1.153 134 T CB -0.529 68.212 68.868 -0.213 0.000 0.863 134 T HN 0.208 nan 8.240 nan 0.000 0.428 135 V N 1.538 121.303 119.914 -0.249 0.000 2.392 135 V HA -0.118 4.009 4.120 0.012 0.000 0.249 135 V C 2.432 178.389 176.094 -0.227 0.000 1.059 135 V CA 1.446 63.630 62.300 -0.194 0.000 1.051 135 V CB -0.721 31.014 31.823 -0.148 0.000 0.658 135 V HN 0.445 nan 8.190 nan 0.000 0.455 136 L N 0.580 121.603 121.223 -0.333 0.000 2.376 136 L HA -0.076 4.271 4.340 0.012 0.000 0.219 136 L C 2.249 178.896 176.870 -0.372 0.000 1.133 136 L CA 1.709 56.344 54.840 -0.342 0.000 0.816 136 L CB -0.568 41.229 42.059 -0.437 0.000 0.933 136 L HN 0.599 nan 8.230 nan 0.000 0.449 137 T N -5.619 108.592 114.554 -0.573 0.000 3.054 137 T HA 0.040 4.396 4.350 0.012 0.000 0.255 137 T C 1.706 176.213 174.700 -0.322 0.000 1.035 137 T CA 0.374 62.045 62.100 -0.715 0.000 0.941 137 T CB 0.138 68.347 68.868 -1.097 0.000 1.026 137 T HN 0.269 nan 8.240 nan 0.000 0.533 138 S N 2.139 117.726 115.700 -0.188 0.000 2.447 138 S HA 0.008 4.485 4.470 0.012 0.000 0.233 138 S C 1.518 176.108 174.600 -0.017 0.000 1.006 138 S CA 0.276 58.413 58.200 -0.104 0.000 0.957 138 S CB -0.443 62.701 63.200 -0.093 0.000 0.773 138 S HN 0.618 nan 8.310 nan 0.000 0.507 139 K N -0.376 120.046 120.400 0.036 0.000 2.399 139 K HA 0.299 4.626 4.320 0.012 0.000 0.204 139 K C 0.594 177.257 176.600 0.105 0.000 1.023 139 K CA -0.213 56.105 56.287 0.051 0.000 1.127 139 K CB -0.080 32.410 32.500 -0.017 0.000 0.856 139 K HN 0.376 nan 8.250 nan 0.000 0.514 140 Y N 2.169 122.422 120.300 -0.079 0.000 2.274 140 Y HA -0.223 4.331 4.550 0.008 0.000 0.290 140 Y C 1.161 177.061 175.900 -0.001 0.000 1.145 140 Y CA 0.688 58.760 58.100 -0.047 0.000 1.203 140 Y CB 0.307 38.739 38.460 -0.046 0.000 0.984 140 Y HN 0.144 nan 8.280 nan 0.000 0.533 141 R N 0.000 120.591 120.500 0.152 0.000 2.786 141 R HA 0.000 4.347 4.340 0.012 0.000 0.208 141 R CA 0.000 56.157 56.100 0.094 0.000 0.921 141 R CB 0.000 30.353 30.300 0.088 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535