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 1y4q_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 0.000 176.106 176.094 0.019 0.000 1.182 1 V CA 0.000 62.305 62.300 0.008 0.000 1.235 1 V CB 0.000 31.825 31.823 0.003 0.000 1.184 2 L N 3.434 124.677 121.223 0.032 0.000 2.331 2 L HA 0.598 4.937 4.340 -0.002 0.000 0.278 2 L C 0.993 177.877 176.870 0.024 0.000 1.106 2 L CA 0.102 54.967 54.840 0.041 0.000 0.824 2 L CB 1.657 43.759 42.059 0.072 0.000 1.142 2 L HN 1.003 nan 8.230 nan 0.000 0.443 3 S N 2.819 118.529 115.700 0.016 0.000 2.669 3 S HA 0.397 4.866 4.470 -0.002 0.000 0.270 3 S C -1.948 172.655 174.600 0.004 0.000 1.225 3 S CA -1.251 56.953 58.200 0.007 0.000 0.991 3 S CB 1.400 64.602 63.200 0.003 0.000 0.987 3 S HN 0.364 nan 8.310 nan 0.000 0.552 4 P HA -0.079 nan 4.420 nan 0.000 0.215 4 P C 1.680 178.975 177.300 -0.008 0.000 1.157 4 P CA 2.090 65.188 63.100 -0.004 0.000 0.874 4 P CB -0.328 31.370 31.700 -0.003 0.000 0.790 5 A N 0.106 122.922 122.820 -0.006 0.000 1.873 5 A HA -0.289 4.030 4.320 -0.002 0.000 0.218 5 A C 2.107 179.684 177.584 -0.011 0.000 1.193 5 A CA 2.442 54.474 52.037 -0.009 0.000 0.629 5 A CB -1.645 17.350 19.000 -0.008 0.000 0.826 5 A HN 0.115 nan 8.150 nan 0.000 0.447 6 D N -0.461 119.935 120.400 -0.006 0.000 2.116 6 D HA -0.159 4.480 4.640 -0.002 0.000 0.193 6 D C 1.963 178.247 176.300 -0.027 0.000 0.998 6 D CA 1.743 55.740 54.000 -0.004 0.000 0.836 6 D CB -0.303 40.508 40.800 0.018 0.000 0.951 6 D HN 0.488 nan 8.370 nan 0.000 0.449 7 K N -0.119 120.266 120.400 -0.025 0.000 2.063 7 K HA -0.079 4.240 4.320 -0.002 0.000 0.208 7 K C 2.210 178.776 176.600 -0.058 0.000 1.048 7 K CA 1.365 57.622 56.287 -0.050 0.000 0.928 7 K CB -0.215 32.268 32.500 -0.028 0.000 0.713 7 K HN 0.033 nan 8.250 nan 0.000 0.442 8 T N 0.657 115.191 114.554 -0.034 0.000 2.746 8 T HA -0.111 4.238 4.350 -0.002 0.000 0.267 8 T C 1.413 176.097 174.700 -0.027 0.000 1.039 8 T CA 1.554 63.638 62.100 -0.027 0.000 1.142 8 T CB -0.375 68.483 68.868 -0.016 0.000 0.866 8 T HN 0.338 nan 8.240 nan 0.000 0.444 9 N N 0.409 119.092 118.700 -0.028 0.000 2.084 9 N HA -0.094 4.645 4.740 -0.002 0.000 0.190 9 N C 1.865 177.361 175.510 -0.024 0.000 1.030 9 N CA 1.013 54.051 53.050 -0.020 0.000 0.849 9 N CB -0.228 38.248 38.487 -0.017 0.000 1.012 9 N HN 0.108 nan 8.380 nan 0.000 0.423 10 V N 1.673 121.538 119.914 -0.081 0.000 2.343 10 V HA -0.207 3.912 4.120 -0.002 0.000 0.247 10 V C 2.062 178.102 176.094 -0.091 0.000 1.051 10 V CA 1.577 63.777 62.300 -0.166 0.000 1.036 10 V CB -0.361 31.180 31.823 -0.470 0.000 0.654 10 V HN 0.281 nan 8.190 nan 0.000 0.451 11 K N 0.004 120.356 120.400 -0.080 0.000 2.097 11 K HA -0.090 4.229 4.320 -0.002 0.000 0.205 11 K C 2.281 178.909 176.600 0.047 0.000 1.050 11 K CA 1.359 57.638 56.287 -0.013 0.000 0.938 11 K CB -0.323 32.157 32.500 -0.033 0.000 0.718 11 K HN 0.484 nan 8.250 nan 0.000 0.442 12 A N 1.668 124.504 122.820 0.027 0.000 1.841 12 A HA -0.078 4.241 4.320 -0.002 0.000 0.214 12 A C 2.413 180.033 177.584 0.061 0.000 1.195 12 A CA 1.789 53.848 52.037 0.036 0.000 0.611 12 A CB -0.755 18.256 19.000 0.019 0.000 0.835 12 A HN 0.303 nan 8.150 nan 0.000 0.443 13 A N -1.728 121.140 122.820 0.081 0.000 1.902 13 A HA -0.189 4.130 4.320 -0.002 0.000 0.217 13 A C 2.144 179.805 177.584 0.127 0.000 1.181 13 A CA 1.388 53.493 52.037 0.113 0.000 0.623 13 A CB -0.886 18.204 19.000 0.149 0.000 0.818 13 A HN 0.824 nan 8.150 nan 0.000 0.443 14 W N 0.843 122.139 121.300 -0.007 0.000 2.402 14 W HA -0.105 4.554 4.660 -0.001 0.000 0.286 14 W C 2.079 178.601 176.519 0.005 0.000 1.221 14 W CA 1.356 58.701 57.345 0.000 0.000 1.257 14 W CB -0.459 28.970 29.460 -0.051 0.000 1.120 14 W HN 0.400 nan 8.180 nan 0.000 0.551 15 G N 1.273 110.142 108.800 0.114 0.000 2.476 15 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.218 15 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.218 15 G C 1.584 176.466 174.900 -0.030 0.000 1.164 15 G CA 1.039 46.166 45.100 0.045 0.000 0.768 15 G HN 0.067 nan 8.290 nan 0.000 0.560 16 K N 0.403 120.786 120.400 -0.028 0.000 2.147 16 K HA 0.013 4.332 4.320 -0.002 0.000 0.205 16 K C 2.611 179.161 176.600 -0.083 0.000 1.049 16 K CA 0.631 56.900 56.287 -0.030 0.000 0.936 16 K CB -0.918 31.587 32.500 0.008 0.000 0.722 16 K HN 0.311 nan 8.250 nan 0.000 0.446 17 V N 0.757 120.541 119.914 -0.217 0.000 2.287 17 V HA -0.229 3.890 4.120 -0.002 0.000 0.248 17 V C 1.892 177.787 176.094 -0.332 0.000 1.053 17 V CA 1.884 63.961 62.300 -0.372 0.000 1.027 17 V CB -1.356 29.953 31.823 -0.858 0.000 0.646 17 V HN 0.586 nan 8.190 nan 0.000 0.447 18 G N 0.163 108.790 108.800 -0.288 0.000 2.651 18 G HA2 -0.356 3.603 3.960 -0.002 0.000 0.315 18 G HA3 -0.356 3.603 3.960 -0.002 0.000 0.315 18 G C 1.047 175.807 174.900 -0.235 0.000 1.258 18 G CA 0.762 45.755 45.100 -0.178 0.000 1.002 18 G HN 1.275 nan 8.290 nan 0.000 0.551 19 A N -0.907 121.767 122.820 -0.244 0.000 2.239 19 A HA 0.221 4.540 4.320 -0.002 0.000 0.209 19 A C 1.670 178.933 177.584 -0.535 0.000 1.171 19 A CA 1.834 53.671 52.037 -0.333 0.000 0.768 19 A CB -0.419 18.376 19.000 -0.341 0.000 0.790 19 A HN 0.695 nan 8.150 nan 0.000 0.478 20 H N -1.428 117.347 119.070 -0.492 0.000 2.622 20 H HA 0.277 4.832 4.556 -0.002 0.000 0.269 20 H C 2.298 177.054 175.328 -0.953 0.000 0.977 20 H CA 0.606 56.179 56.048 -0.791 0.000 1.179 20 H CB 0.098 29.118 29.762 -1.238 0.000 1.458 20 H HN 0.541 nan 8.280 nan 0.000 0.531 21 A N 1.224 123.694 122.820 -0.582 0.000 1.884 21 A HA -0.217 4.102 4.320 -0.002 0.000 0.219 21 A C 2.728 180.211 177.584 -0.169 0.000 1.197 21 A CA 1.975 53.784 52.037 -0.379 0.000 0.637 21 A CB -1.277 17.624 19.000 -0.166 0.000 0.827 21 A HN 0.460 nan 8.150 nan 0.000 0.450 22 G N -0.112 108.604 108.800 -0.140 0.000 2.553 22 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.218 22 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.218 22 G C 1.511 176.386 174.900 -0.042 0.000 1.195 22 G CA 1.443 46.505 45.100 -0.063 0.000 0.779 22 G HN 0.823 nan 8.290 nan 0.000 0.577 23 E N -0.427 119.725 120.200 -0.081 0.000 2.110 23 E HA -0.156 4.193 4.350 -0.002 0.000 0.193 23 E C 2.139 178.805 176.600 0.110 0.000 0.988 23 E CA 0.836 57.241 56.400 0.008 0.000 0.804 23 E CB -0.557 29.158 29.700 0.024 0.000 0.745 23 E HN 0.735 nan 8.360 nan 0.000 0.458 24 Y N 0.351 120.575 120.300 -0.128 0.000 2.373 24 Y HA -0.016 4.533 4.550 -0.002 0.000 0.293 24 Y C 2.630 178.494 175.900 -0.059 0.000 1.129 24 Y CA 0.056 58.059 58.100 -0.163 0.000 1.226 24 Y CB -0.048 38.256 38.460 -0.260 0.000 1.000 24 Y HN 0.245 nan 8.280 nan 0.000 0.549 25 G N 0.171 109.045 108.800 0.123 0.000 2.394 25 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.215 25 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.215 25 G C 1.847 176.777 174.900 0.050 0.000 1.165 25 G CA 0.830 45.985 45.100 0.092 0.000 0.784 25 G HN 0.414 nan 8.290 nan 0.000 0.535 26 A N 0.709 123.559 122.820 0.049 0.000 1.902 26 A HA -0.030 4.289 4.320 -0.002 0.000 0.217 26 A C 2.147 179.745 177.584 0.023 0.000 1.181 26 A CA 2.018 54.078 52.037 0.040 0.000 0.623 26 A CB -0.471 18.549 19.000 0.034 0.000 0.818 26 A HN 0.466 nan 8.150 nan 0.000 0.443 27 E N -0.162 120.061 120.200 0.039 0.000 2.072 27 E HA -0.111 4.238 4.350 -0.002 0.000 0.191 27 E C 2.123 178.719 176.600 -0.006 0.000 0.985 27 E CA 0.951 57.371 56.400 0.033 0.000 0.801 27 E CB -0.242 29.499 29.700 0.069 0.000 0.750 27 E HN 0.530 nan 8.360 nan 0.000 0.452 28 A N 1.009 123.823 122.820 -0.011 0.000 1.933 28 A HA -0.150 4.169 4.320 -0.002 0.000 0.218 28 A C 2.170 179.681 177.584 -0.121 0.000 1.175 28 A CA 1.060 53.071 52.037 -0.043 0.000 0.628 28 A CB -0.574 18.420 19.000 -0.009 0.000 0.814 28 A HN 0.288 nan 8.150 nan 0.000 0.444 29 L N -1.122 120.002 121.223 -0.165 0.000 1.994 29 L HA -0.204 4.135 4.340 -0.002 0.000 0.208 29 L C 2.663 179.225 176.870 -0.514 0.000 1.071 29 L CA 1.911 56.488 54.840 -0.438 0.000 0.745 29 L CB -0.583 41.290 42.059 -0.309 0.000 0.892 29 L HN 0.523 nan 8.230 nan 0.000 0.431 30 E N 0.215 120.321 120.200 -0.156 0.000 2.085 30 E HA -0.253 4.096 4.350 -0.002 0.000 0.194 30 E C 2.361 178.964 176.600 0.005 0.000 0.994 30 E CA 1.286 57.702 56.400 0.026 0.000 0.801 30 E CB 0.093 29.840 29.700 0.079 0.000 0.743 30 E HN 0.301 nan 8.360 nan 0.000 0.453 31 R N -0.105 120.374 120.500 -0.035 0.000 2.091 31 R HA -0.157 4.182 4.340 -0.002 0.000 0.238 31 R C 2.535 178.838 176.300 0.005 0.000 1.136 31 R CA 1.730 57.821 56.100 -0.015 0.000 0.959 31 R CB -0.359 29.925 30.300 -0.028 0.000 0.856 31 R HN 0.344 nan 8.270 nan 0.000 0.437 32 M N 0.026 119.601 119.600 -0.043 0.000 2.117 32 M HA -0.153 4.326 4.480 -0.002 0.000 0.262 32 M C 1.366 177.741 176.300 0.126 0.000 1.065 32 M CA 1.699 57.038 55.300 0.065 0.000 1.114 32 M CB 0.010 32.526 32.600 -0.140 0.000 1.361 32 M HN 0.022 nan 8.290 nan 0.000 0.408 33 F N 0.634 120.636 119.950 0.088 0.000 2.134 33 F HA -0.165 4.361 4.527 -0.001 0.000 0.299 33 F C 2.144 177.972 175.800 0.047 0.000 1.097 33 F CA 1.164 59.200 58.000 0.059 0.000 1.264 33 F CB -1.126 37.878 39.000 0.007 0.000 1.001 33 F HN 0.135 nan 8.300 nan 0.000 0.479 34 L N -1.164 120.170 121.223 0.185 0.000 2.072 34 L HA -0.155 4.184 4.340 -0.002 0.000 0.205 34 L C 2.272 179.124 176.870 -0.029 0.000 1.079 34 L CA 1.428 56.312 54.840 0.073 0.000 0.752 34 L CB -0.755 41.331 42.059 0.045 0.000 0.906 34 L HN 0.076 nan 8.230 nan 0.000 0.436 35 S N -1.017 114.600 115.700 -0.137 0.000 2.458 35 S HA 0.084 4.553 4.470 -0.002 0.000 0.223 35 S C 0.327 174.550 174.600 -0.629 0.000 1.019 35 S CA 0.476 58.390 58.200 -0.476 0.000 0.937 35 S CB 0.111 62.844 63.200 -0.779 0.000 0.788 35 S HN 0.213 nan 8.310 nan 0.000 0.511 36 F N 0.778 120.786 119.950 0.098 0.000 2.769 36 F HA 0.398 4.924 4.527 -0.001 0.000 0.358 36 F C -2.488 173.400 175.800 0.147 0.000 1.285 36 F CA -2.139 55.924 58.000 0.104 0.000 1.199 36 F CB 1.212 40.268 39.000 0.093 0.000 1.558 36 F HN -0.089 nan 8.300 nan 0.000 0.583 37 P HA -0.156 nan 4.420 nan 0.000 0.221 37 P C 1.803 179.224 177.300 0.202 0.000 1.145 37 P CA 1.500 64.720 63.100 0.200 0.000 0.795 37 P CB -0.088 31.681 31.700 0.115 0.000 0.775 38 T N -3.763 110.918 114.554 0.212 0.000 2.962 38 T HA -0.136 4.213 4.350 -0.002 0.000 0.270 38 T C 1.665 176.510 174.700 0.242 0.000 1.088 38 T CA 1.792 63.999 62.100 0.179 0.000 1.127 38 T CB -1.689 67.273 68.868 0.156 0.000 0.883 38 T HN 0.229 nan 8.240 nan 0.000 0.493 39 T N -0.526 114.235 114.554 0.344 0.000 3.035 39 T HA 0.114 4.463 4.350 -0.002 0.000 0.268 39 T C 1.804 176.862 174.700 0.596 0.000 1.109 39 T CA 0.488 62.878 62.100 0.483 0.000 1.119 39 T CB -0.412 68.702 68.868 0.409 0.000 0.900 39 T HN 0.413 nan 8.240 nan 0.000 0.503 40 K N 1.254 121.886 120.400 0.386 0.000 2.283 40 K HA -0.053 4.266 4.320 -0.002 0.000 0.202 40 K C 2.585 179.261 176.600 0.126 0.000 1.048 40 K CA 1.499 57.889 56.287 0.172 0.000 0.948 40 K CB -0.385 32.112 32.500 -0.004 0.000 0.742 40 K HN 0.676 nan 8.250 nan 0.000 0.458 41 T N -1.782 112.802 114.554 0.050 0.000 2.977 41 T HA -0.160 4.189 4.350 -0.002 0.000 0.271 41 T C 1.431 175.956 174.700 -0.292 0.000 1.105 41 T CA 0.962 62.968 62.100 -0.157 0.000 1.116 41 T CB -0.299 68.416 68.868 -0.254 0.000 0.878 41 T HN 0.193 nan 8.240 nan 0.000 0.509 42 Y N -0.139 120.161 120.300 0.001 0.000 2.482 42 Y HA 0.424 4.973 4.550 -0.001 0.000 0.270 42 Y C 0.445 176.060 175.900 -0.474 0.000 1.152 42 Y CA -0.788 57.159 58.100 -0.255 0.000 1.292 42 Y CB 0.184 38.408 38.460 -0.394 0.000 1.070 42 Y HN 0.250 nan 8.280 nan 0.000 0.528 43 F N 0.246 120.172 119.950 -0.040 0.000 2.761 43 F HA 0.343 4.868 4.527 -0.002 0.000 0.367 43 F C -1.775 173.960 175.800 -0.109 0.000 1.386 43 F CA -2.355 55.486 58.000 -0.267 0.000 1.177 43 F CB 0.506 39.085 39.000 -0.701 0.000 1.092 43 F HN -0.124 nan 8.300 nan 0.000 0.517 44 P HA -0.207 nan 4.420 nan 0.000 0.220 44 P C 1.202 178.631 177.300 0.215 0.000 1.148 44 P CA 1.688 64.875 63.100 0.145 0.000 0.803 44 P CB -0.126 31.620 31.700 0.076 0.000 0.782 45 H N -2.939 116.199 119.070 0.114 0.000 2.539 45 H HA 0.188 4.742 4.556 -0.002 0.000 0.267 45 H C 0.218 175.755 175.328 0.349 0.000 0.982 45 H CA -0.540 55.621 56.048 0.189 0.000 1.146 45 H CB -0.912 28.958 29.762 0.181 0.000 1.382 45 H HN 0.020 nan 8.280 nan 0.000 0.577 46 F N 1.936 121.724 119.950 -0.271 0.000 2.403 46 F HA 0.240 4.766 4.527 -0.002 0.000 0.326 46 F C 0.366 176.087 175.800 -0.132 0.000 1.081 46 F CA -1.820 56.041 58.000 -0.233 0.000 1.041 46 F CB 1.303 40.152 39.000 -0.252 0.000 1.234 46 F HN -0.009 nan 8.300 nan 0.000 0.503 47 D N 2.385 122.790 120.400 0.009 0.000 2.365 47 D HA 0.212 4.850 4.640 -0.002 0.000 0.237 47 D C 0.151 176.447 176.300 -0.006 0.000 1.190 47 D CA 0.107 54.097 54.000 -0.017 0.000 0.867 47 D CB 0.342 41.111 40.800 -0.052 0.000 1.050 47 D HN 0.461 nan 8.370 nan 0.000 0.491 48 L N 2.743 123.949 121.223 -0.028 0.000 2.685 48 L HA 0.125 4.464 4.340 -0.002 0.000 0.233 48 L C 0.936 177.810 176.870 0.007 0.000 1.173 48 L CA -0.365 54.437 54.840 -0.063 0.000 0.961 48 L CB -0.541 41.358 42.059 -0.266 0.000 1.217 48 L HN 0.330 nan 8.230 nan 0.000 0.478 49 S N -1.803 113.907 115.700 0.017 0.000 2.579 49 S HA 0.010 4.479 4.470 -0.002 0.000 0.275 49 S C 0.085 174.732 174.600 0.079 0.000 1.345 49 S CA -0.470 57.762 58.200 0.052 0.000 1.031 49 S CB 0.473 63.697 63.200 0.041 0.000 0.892 49 S HN 0.356 nan 8.310 nan 0.000 0.529 50 H N 1.260 120.347 119.070 0.028 0.000 3.187 50 H HA 0.355 4.910 4.556 -0.002 0.000 0.286 50 H C 1.554 176.898 175.328 0.027 0.000 0.944 50 H CA 1.606 57.675 56.048 0.035 0.000 1.429 50 H CB -0.555 29.223 29.762 0.027 0.000 1.483 50 H HN 1.242 nan 8.280 nan 0.000 0.555 51 G N 3.404 111.993 108.800 -0.351 0.000 2.137 51 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.237 51 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.237 51 G C 0.352 175.198 174.900 -0.091 0.000 1.002 51 G CA 0.300 45.263 45.100 -0.230 0.000 0.702 51 G HN 0.876 nan 8.290 nan 0.000 0.515 52 S N -0.079 115.583 115.700 -0.064 0.000 2.537 52 S HA 0.567 5.036 4.470 -0.002 0.000 0.286 52 S C 1.833 176.396 174.600 -0.062 0.000 1.299 52 S CA 0.739 58.910 58.200 -0.049 0.000 1.067 52 S CB 0.991 64.171 63.200 -0.034 0.000 0.864 52 S HN 1.637 nan 8.310 nan 0.000 0.494 53 A N 4.299 127.074 122.820 -0.074 0.000 2.014 53 A HA -0.044 4.275 4.320 -0.002 0.000 0.218 53 A C 2.119 179.638 177.584 -0.109 0.000 1.163 53 A CA 1.327 53.320 52.037 -0.073 0.000 0.652 53 A CB -0.602 18.359 19.000 -0.065 0.000 0.808 53 A HN 0.928 nan 8.150 nan 0.000 0.449 54 Q N -0.550 119.127 119.800 -0.205 0.000 2.079 54 Q HA -0.109 4.230 4.340 -0.002 0.000 0.200 54 Q C 2.043 177.901 176.000 -0.236 0.000 0.974 54 Q CA 1.742 57.285 55.803 -0.434 0.000 0.840 54 Q CB -0.185 27.999 28.738 -0.922 0.000 0.898 54 Q HN 0.492 nan 8.270 nan 0.000 0.430 55 V N 0.948 120.833 119.914 -0.049 0.000 2.358 55 V HA -0.242 3.877 4.120 -0.002 0.000 0.246 55 V C 2.138 178.312 176.094 0.133 0.000 1.047 55 V CA 1.449 63.853 62.300 0.174 0.000 1.035 55 V CB -0.446 31.484 31.823 0.178 0.000 0.658 55 V HN 0.247 nan 8.190 nan 0.000 0.452 56 K N 0.774 121.201 120.400 0.044 0.000 2.009 56 K HA -0.128 4.191 4.320 -0.002 0.000 0.210 56 K C 2.301 178.929 176.600 0.047 0.000 1.049 56 K CA 1.713 58.016 56.287 0.027 0.000 0.929 56 K CB -1.150 31.345 32.500 -0.008 0.000 0.714 56 K HN 0.527 nan 8.250 nan 0.000 0.440 57 G N 0.299 109.124 108.800 0.042 0.000 2.440 57 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.218 57 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.218 57 G C 1.561 176.545 174.900 0.140 0.000 1.154 57 G CA 1.390 46.526 45.100 0.061 0.000 0.767 57 G HN 0.411 nan 8.290 nan 0.000 0.552 58 H N 0.504 119.653 119.070 0.132 0.000 2.395 58 H HA 0.081 4.636 4.556 -0.002 0.000 0.299 58 H C 2.708 178.142 175.328 0.176 0.000 1.070 58 H CA 1.626 57.820 56.048 0.245 0.000 1.356 58 H CB -0.484 29.573 29.762 0.492 0.000 1.401 58 H HN 0.231 nan 8.280 nan 0.000 0.524 59 G N 0.489 109.343 108.800 0.090 0.000 2.442 59 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.219 59 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.219 59 G C 1.709 176.608 174.900 -0.001 0.000 1.141 59 G CA 0.772 45.885 45.100 0.021 0.000 0.763 59 G HN 0.388 nan 8.290 nan 0.000 0.554 60 K N 0.597 121.003 120.400 0.011 0.000 2.057 60 K HA -0.078 4.241 4.320 -0.002 0.000 0.207 60 K C 2.521 179.129 176.600 0.013 0.000 1.049 60 K CA 1.172 57.468 56.287 0.015 0.000 0.931 60 K CB -0.153 32.356 32.500 0.016 0.000 0.714 60 K HN 0.213 nan 8.250 nan 0.000 0.440 61 K N 0.297 120.687 120.400 -0.017 0.000 2.057 61 K HA -0.116 4.203 4.320 -0.002 0.000 0.207 61 K C 2.090 178.673 176.600 -0.028 0.000 1.049 61 K CA 1.417 57.696 56.287 -0.015 0.000 0.931 61 K CB -0.187 32.311 32.500 -0.003 0.000 0.714 61 K HN 0.017 nan 8.250 nan 0.000 0.440 62 V N 1.621 121.472 119.914 -0.104 0.000 2.358 62 V HA -0.232 3.887 4.120 -0.002 0.000 0.246 62 V C 2.487 178.617 176.094 0.060 0.000 1.047 62 V CA 1.991 64.268 62.300 -0.039 0.000 1.035 62 V CB -0.732 31.044 31.823 -0.079 0.000 0.658 62 V HN 0.345 nan 8.190 nan 0.000 0.452 63 A N -0.060 122.822 122.820 0.104 0.000 1.902 63 A HA -0.250 4.069 4.320 -0.002 0.000 0.217 63 A C 1.980 179.700 177.584 0.226 0.000 1.181 63 A CA 2.011 54.194 52.037 0.243 0.000 0.623 63 A CB -0.680 18.444 19.000 0.207 0.000 0.818 63 A HN 0.517 nan 8.150 nan 0.000 0.443 64 D N 0.092 120.571 120.400 0.132 0.000 2.149 64 D HA -0.083 4.556 4.640 -0.002 0.000 0.198 64 D C 2.171 178.523 176.300 0.087 0.000 0.990 64 D CA 1.562 55.629 54.000 0.112 0.000 0.839 64 D CB -0.352 40.494 40.800 0.077 0.000 0.948 64 D HN 0.438 nan 8.370 nan 0.000 0.460 65 A N 0.253 123.111 122.820 0.064 0.000 1.898 65 A HA -0.069 4.249 4.320 -0.002 0.000 0.216 65 A C 2.359 179.936 177.584 -0.013 0.000 1.181 65 A CA 0.714 52.772 52.037 0.036 0.000 0.620 65 A CB -0.633 18.392 19.000 0.041 0.000 0.819 65 A HN 0.200 nan 8.150 nan 0.000 0.442 66 L N -0.741 120.454 121.223 -0.047 0.000 2.056 66 L HA -0.152 4.187 4.340 -0.002 0.000 0.207 66 L C 2.762 179.404 176.870 -0.381 0.000 1.078 66 L CA 1.761 56.464 54.840 -0.230 0.000 0.749 66 L CB -0.935 40.934 42.059 -0.317 0.000 0.901 66 L HN 0.332 nan 8.230 nan 0.000 0.433 67 T N -0.708 113.726 114.554 -0.199 0.000 2.759 67 T HA -0.209 4.140 4.350 -0.002 0.000 0.269 67 T C 1.661 176.333 174.700 -0.046 0.000 1.042 67 T CA 1.807 63.864 62.100 -0.072 0.000 1.140 67 T CB -0.322 68.728 68.868 0.305 0.000 0.864 67 T HN 0.283 nan 8.240 nan 0.000 0.455 68 N N 0.936 119.645 118.700 0.015 0.000 2.270 68 N HA 0.044 4.783 4.740 -0.002 0.000 0.181 68 N C 1.821 177.397 175.510 0.110 0.000 1.016 68 N CA 1.062 54.166 53.050 0.090 0.000 0.870 68 N CB -0.278 38.274 38.487 0.109 0.000 0.979 68 N HN 0.353 nan 8.380 nan 0.000 0.431 69 A N -0.410 122.435 122.820 0.041 0.000 2.014 69 A HA 0.021 4.340 4.320 -0.002 0.000 0.218 69 A C 2.202 179.854 177.584 0.112 0.000 1.163 69 A CA 0.981 53.074 52.037 0.094 0.000 0.652 69 A CB -0.468 18.559 19.000 0.046 0.000 0.808 69 A HN 0.163 nan 8.150 nan 0.000 0.449 70 V N -0.165 119.731 119.914 -0.029 0.000 2.379 70 V HA -0.187 3.932 4.120 -0.002 0.000 0.245 70 V C 2.993 179.017 176.094 -0.117 0.000 1.044 70 V CA 1.704 63.904 62.300 -0.166 0.000 1.036 70 V CB -1.166 30.414 31.823 -0.405 0.000 0.664 70 V HN 0.563 nan 8.190 nan 0.000 0.453 71 A N -1.270 121.476 122.820 -0.123 0.000 2.019 71 A HA -0.189 4.130 4.320 -0.002 0.000 0.219 71 A C 1.669 178.985 177.584 -0.446 0.000 1.164 71 A CA 1.443 53.330 52.037 -0.250 0.000 0.644 71 A CB -0.481 18.370 19.000 -0.248 0.000 0.805 71 A HN 0.704 nan 8.150 nan 0.000 0.449 72 H N -1.562 117.508 119.070 0.001 0.000 2.492 72 H HA 0.205 4.759 4.556 -0.002 0.000 0.264 72 H C 1.337 176.676 175.328 0.018 0.000 1.150 72 H CA 0.046 56.099 56.048 0.008 0.000 0.962 72 H CB 0.234 30.001 29.762 0.008 0.000 1.766 72 H HN 0.203 nan 8.280 nan 0.000 0.589 73 V N 0.773 120.725 119.914 0.063 0.000 2.527 73 V HA -0.238 3.880 4.120 -0.002 0.000 0.255 73 V C 1.273 177.409 176.094 0.070 0.000 1.081 73 V CA 2.137 64.479 62.300 0.071 0.000 1.092 73 V CB 0.058 31.885 31.823 0.007 0.000 0.673 73 V HN 0.468 nan 8.190 nan 0.000 0.470 74 D N -1.000 119.436 120.400 0.060 0.000 2.339 74 D HA 0.060 4.698 4.640 -0.002 0.000 0.217 74 D C 0.356 176.690 176.300 0.056 0.000 1.050 74 D CA 0.538 54.568 54.000 0.050 0.000 0.856 74 D CB 0.448 41.270 40.800 0.036 0.000 0.922 74 D HN 0.540 nan 8.370 nan 0.000 0.518 75 D N -0.138 120.308 120.400 0.078 0.000 3.216 75 D HA 0.116 4.755 4.640 -0.002 0.000 0.348 75 D C 1.376 177.699 176.300 0.038 0.000 1.407 75 D CA -0.077 53.953 54.000 0.051 0.000 0.744 75 D CB 0.088 40.922 40.800 0.055 0.000 1.264 75 D HN -0.195 nan 8.370 nan 0.000 0.543 76 M N -0.040 119.585 119.600 0.041 0.000 2.117 76 M HA -0.008 4.471 4.480 -0.002 0.000 0.262 76 M C -0.834 175.454 176.300 -0.019 0.000 1.065 76 M CA 1.666 56.977 55.300 0.019 0.000 1.114 76 M CB -1.124 31.484 32.600 0.014 0.000 1.361 76 M HN 0.116 nan 8.290 nan 0.000 0.408 77 P HA -0.140 nan 4.420 nan 0.000 0.216 77 P C 0.809 178.090 177.300 -0.032 0.000 1.153 77 P CA 1.300 64.380 63.100 -0.034 0.000 0.858 77 P CB -0.204 31.479 31.700 -0.029 0.000 0.789 78 N N -0.691 117.989 118.700 -0.033 0.000 2.173 78 N HA -0.033 4.706 4.740 -0.002 0.000 0.184 78 N C 1.784 177.250 175.510 -0.073 0.000 1.025 78 N CA 1.336 54.359 53.050 -0.046 0.000 0.852 78 N CB -0.938 37.522 38.487 -0.044 0.000 0.998 78 N HN 0.030 nan 8.380 nan 0.000 0.427 79 A N 1.109 123.871 122.820 -0.096 0.000 1.978 79 A HA -0.034 4.285 4.320 -0.002 0.000 0.220 79 A C 1.998 179.542 177.584 -0.065 0.000 1.170 79 A CA 1.050 53.002 52.037 -0.143 0.000 0.636 79 A CB -0.440 18.484 19.000 -0.126 0.000 0.810 79 A HN 0.231 nan 8.150 nan 0.000 0.448 80 L N -1.479 119.721 121.223 -0.040 0.000 2.693 80 L HA 0.112 4.451 4.340 -0.002 0.000 0.235 80 L C 2.189 179.053 176.870 -0.010 0.000 1.127 80 L CA 0.150 54.977 54.840 -0.022 0.000 0.914 80 L CB 0.026 42.063 42.059 -0.038 0.000 1.193 80 L HN 0.279 nan 8.230 nan 0.000 0.502 81 S N 1.150 116.841 115.700 -0.014 0.000 2.390 81 S HA -0.369 4.100 4.470 -0.002 0.000 0.234 81 S C 2.210 176.824 174.600 0.024 0.000 1.063 81 S CA 2.222 60.422 58.200 -0.000 0.000 1.108 81 S CB -0.069 63.129 63.200 -0.004 0.000 0.975 81 S HN 0.589 nan 8.310 nan 0.000 0.442 82 A N 0.147 122.984 122.820 0.029 0.000 1.933 82 A HA -0.043 4.275 4.320 -0.002 0.000 0.218 82 A C 2.067 179.697 177.584 0.076 0.000 1.175 82 A CA 1.485 53.551 52.037 0.047 0.000 0.628 82 A CB -0.572 18.452 19.000 0.040 0.000 0.814 82 A HN 0.464 nan 8.150 nan 0.000 0.444 83 L N -0.714 120.564 121.223 0.092 0.000 2.179 83 L HA 0.012 4.351 4.340 -0.002 0.000 0.208 83 L C 2.669 179.677 176.870 0.231 0.000 1.096 83 L CA 1.978 56.925 54.840 0.179 0.000 0.779 83 L CB -0.529 41.618 42.059 0.148 0.000 0.922 83 L HN 0.380 nan 8.230 nan 0.000 0.443 84 S N -1.119 114.641 115.700 0.101 0.000 2.383 84 S HA -0.154 4.315 4.470 -0.002 0.000 0.227 84 S C 1.684 176.303 174.600 0.031 0.000 1.026 84 S CA 1.294 59.528 58.200 0.056 0.000 0.981 84 S CB -0.182 63.017 63.200 -0.002 0.000 0.818 84 S HN 0.472 nan 8.310 nan 0.000 0.472 85 D N 1.016 121.432 120.400 0.025 0.000 2.103 85 D HA -0.049 4.590 4.640 -0.002 0.000 0.199 85 D C 1.978 178.269 176.300 -0.014 0.000 0.978 85 D CA 0.910 54.910 54.000 0.001 0.000 0.829 85 D CB -0.500 40.375 40.800 0.126 0.000 0.981 85 D HN 0.363 nan 8.370 nan 0.000 0.464 86 L N 0.621 121.872 121.223 0.046 0.000 2.012 86 L HA -0.216 4.123 4.340 -0.002 0.000 0.210 86 L C 2.112 178.930 176.870 -0.086 0.000 1.073 86 L CA 1.942 56.778 54.840 -0.006 0.000 0.748 86 L CB -0.439 41.617 42.059 -0.005 0.000 0.891 86 L HN 0.043 nan 8.230 nan 0.000 0.431 87 H N -0.905 118.164 119.070 -0.001 0.000 2.363 87 H HA 0.061 4.616 4.556 -0.001 0.000 0.301 87 H C 2.159 177.371 175.328 -0.192 0.000 1.074 87 H CA 1.396 57.472 56.048 0.046 0.000 1.354 87 H CB -0.274 29.641 29.762 0.254 0.000 1.397 87 H HN 0.512 nan 8.280 nan 0.000 0.516 88 A N -0.066 122.588 122.820 -0.277 0.000 1.929 88 A HA -0.144 4.175 4.320 -0.002 0.000 0.216 88 A C 1.523 178.725 177.584 -0.636 0.000 1.176 88 A CA 1.666 53.223 52.037 -0.801 0.000 0.628 88 A CB -0.398 18.187 19.000 -0.693 0.000 0.816 88 A HN 0.559 nan 8.150 nan 0.000 0.444 89 H N -2.200 116.764 119.070 -0.176 0.000 2.557 89 H HA 0.197 4.752 4.556 -0.002 0.000 0.281 89 H C 2.020 177.282 175.328 -0.110 0.000 0.990 89 H CA 1.019 56.991 56.048 -0.127 0.000 1.278 89 H CB 0.440 30.158 29.762 -0.074 0.000 1.451 89 H HN 0.422 nan 8.280 nan 0.000 0.516 90 K N 0.899 121.291 120.400 -0.014 0.000 2.267 90 K HA 0.089 4.408 4.320 -0.002 0.000 0.213 90 K C 1.748 178.301 176.600 -0.078 0.000 1.060 90 K CA 0.196 56.458 56.287 -0.041 0.000 0.935 90 K CB 0.199 32.673 32.500 -0.042 0.000 1.096 90 K HN 0.069 nan 8.250 nan 0.000 0.468 91 L N 0.959 122.112 121.223 -0.118 0.000 2.046 91 L HA -0.020 4.319 4.340 -0.002 0.000 0.208 91 L C 0.774 177.626 176.870 -0.030 0.000 1.077 91 L CA 0.965 55.739 54.840 -0.111 0.000 0.747 91 L CB -0.431 41.493 42.059 -0.224 0.000 0.896 91 L HN 0.312 nan 8.230 nan 0.000 0.432 92 R N -0.359 120.099 120.500 -0.071 0.000 3.333 92 R HA -0.143 4.196 4.340 -0.002 0.000 0.256 92 R C -0.653 175.738 176.300 0.152 0.000 1.010 92 R CA -0.143 55.915 56.100 -0.070 0.000 0.680 92 R CB -1.743 28.520 30.300 -0.062 0.000 1.102 92 R HN 0.083 nan 8.270 nan 0.000 0.440 93 V N 1.111 121.136 119.914 0.186 0.000 2.585 93 V HA -0.028 4.091 4.120 -0.002 0.000 0.296 93 V C 1.198 177.474 176.094 0.303 0.000 1.035 93 V CA 0.043 62.313 62.300 -0.050 0.000 1.084 93 V CB 1.064 32.719 31.823 -0.280 0.000 0.953 93 V HN 0.244 nan 8.190 nan 0.000 0.483 94 D N 6.643 127.181 120.400 0.230 0.000 2.443 94 D HA 0.052 4.691 4.640 -0.002 0.000 0.239 94 D C -1.537 174.902 176.300 0.231 0.000 1.136 94 D CA -1.291 52.875 54.000 0.275 0.000 0.879 94 D CB 1.937 42.885 40.800 0.246 0.000 1.195 94 D HN 0.244 nan 8.370 nan 0.000 0.443 95 P HA -0.183 nan 4.420 nan 0.000 0.216 95 P C 1.554 178.952 177.300 0.163 0.000 1.150 95 P CA 1.146 64.287 63.100 0.067 0.000 0.843 95 P CB -0.048 31.561 31.700 -0.152 0.000 0.787 96 V N -2.402 117.564 119.914 0.087 0.000 2.688 96 V HA -0.241 3.878 4.120 -0.002 0.000 0.256 96 V C 1.496 177.598 176.094 0.014 0.000 1.084 96 V CA 2.138 64.463 62.300 0.041 0.000 1.103 96 V CB -1.967 29.869 31.823 0.023 0.000 0.688 96 V HN 0.028 nan 8.190 nan 0.000 0.480 97 N N 0.280 118.982 118.700 0.003 0.000 2.459 97 N HA 0.086 4.825 4.740 -0.002 0.000 0.181 97 N C 1.336 176.702 175.510 -0.240 0.000 1.046 97 N CA 1.364 54.327 53.050 -0.145 0.000 0.904 97 N CB -0.440 37.916 38.487 -0.219 0.000 0.964 97 N HN 0.591 nan 8.380 nan 0.000 0.444 98 F N 1.378 121.249 119.950 -0.131 0.000 2.146 98 F HA -0.106 4.421 4.527 -0.001 0.000 0.298 98 F C 2.267 177.997 175.800 -0.117 0.000 1.096 98 F CA 0.895 58.815 58.000 -0.134 0.000 1.275 98 F CB -0.186 38.711 39.000 -0.171 0.000 1.008 98 F HN 0.049 nan 8.300 nan 0.000 0.480 99 K N 0.958 121.385 120.400 0.044 0.000 2.147 99 K HA -0.131 4.188 4.320 -0.002 0.000 0.205 99 K C 1.599 178.147 176.600 -0.087 0.000 1.049 99 K CA 1.648 57.925 56.287 -0.017 0.000 0.936 99 K CB -0.707 31.773 32.500 -0.034 0.000 0.722 99 K HN 0.313 nan 8.250 nan 0.000 0.446 100 L N 0.094 121.193 121.223 -0.208 0.000 2.072 100 L HA -0.042 4.297 4.340 -0.002 0.000 0.205 100 L C 2.443 179.216 176.870 -0.162 0.000 1.079 100 L CA 0.456 55.046 54.840 -0.416 0.000 0.752 100 L CB -0.485 41.190 42.059 -0.641 0.000 0.906 100 L HN 0.202 nan 8.230 nan 0.000 0.436 101 L N -0.608 120.545 121.223 -0.116 0.000 2.044 101 L HA -0.096 4.243 4.340 -0.002 0.000 0.205 101 L C 2.617 179.489 176.870 0.003 0.000 1.075 101 L CA 1.590 56.392 54.840 -0.064 0.000 0.747 101 L CB -0.467 41.527 42.059 -0.109 0.000 0.903 101 L HN 0.043 nan 8.230 nan 0.000 0.435 102 S N -0.911 114.802 115.700 0.022 0.000 2.368 102 S HA -0.359 4.110 4.470 -0.002 0.000 0.226 102 S C 1.963 176.624 174.600 0.102 0.000 1.044 102 S CA 1.824 60.064 58.200 0.067 0.000 1.062 102 S CB -0.743 62.498 63.200 0.069 0.000 0.931 102 S HN 0.782 nan 8.310 nan 0.000 0.440 103 H N 0.508 119.594 119.070 0.027 0.000 2.289 103 H HA -0.119 4.436 4.556 -0.002 0.000 0.296 103 H C 2.145 177.521 175.328 0.081 0.000 1.091 103 H CA 1.999 58.087 56.048 0.067 0.000 1.274 103 H CB -0.790 29.013 29.762 0.069 0.000 1.364 103 H HN 0.413 nan 8.280 nan 0.000 0.490 104 C N 0.036 119.316 119.300 -0.034 0.000 2.432 104 C HA -0.036 4.423 4.460 -0.002 0.000 0.282 104 C C 2.740 177.670 174.990 -0.099 0.000 1.388 104 C CA 0.421 59.384 59.018 -0.092 0.000 1.777 104 C CB -1.149 26.611 27.740 0.035 0.000 1.882 104 C HN 0.538 nan 8.230 nan 0.000 0.520 105 L N 0.328 121.530 121.223 -0.036 0.000 2.072 105 L HA 0.027 4.366 4.340 -0.002 0.000 0.205 105 L C 2.324 179.181 176.870 -0.021 0.000 1.079 105 L CA 1.605 56.456 54.840 0.019 0.000 0.752 105 L CB -1.024 41.093 42.059 0.097 0.000 0.906 105 L HN 0.298 nan 8.230 nan 0.000 0.436 106 L N -1.863 119.337 121.223 -0.037 0.000 2.083 106 L HA -0.201 4.138 4.340 -0.002 0.000 0.209 106 L C 2.396 179.052 176.870 -0.357 0.000 1.083 106 L CA 0.718 55.503 54.840 -0.091 0.000 0.752 106 L CB -0.420 41.664 42.059 0.042 0.000 0.899 106 L HN 0.083 nan 8.230 nan 0.000 0.433 107 V N -0.601 119.108 119.914 -0.342 0.000 2.358 107 V HA -0.251 3.868 4.120 -0.002 0.000 0.246 107 V C 2.532 178.426 176.094 -0.335 0.000 1.047 107 V CA 2.218 64.300 62.300 -0.364 0.000 1.035 107 V CB -0.546 31.084 31.823 -0.323 0.000 0.658 107 V HN 0.479 nan 8.190 nan 0.000 0.452 108 T N 0.622 115.030 114.554 -0.244 0.000 2.708 108 T HA -0.151 4.198 4.350 -0.002 0.000 0.266 108 T C 1.897 176.442 174.700 -0.258 0.000 1.037 108 T CA 1.629 63.618 62.100 -0.186 0.000 1.146 108 T CB -0.320 68.481 68.868 -0.112 0.000 0.865 108 T HN 0.284 nan 8.240 nan 0.000 0.435 109 L N 0.808 121.848 121.223 -0.305 0.000 2.017 109 L HA -0.099 4.240 4.340 -0.002 0.000 0.208 109 L C 3.127 179.701 176.870 -0.494 0.000 1.073 109 L CA 1.250 55.900 54.840 -0.316 0.000 0.745 109 L CB -0.816 41.170 42.059 -0.123 0.000 0.894 109 L HN 0.252 nan 8.230 nan 0.000 0.432 110 A N 0.286 122.562 122.820 -0.907 0.000 1.892 110 A HA -0.239 4.080 4.320 -0.002 0.000 0.218 110 A C 2.471 179.761 177.584 -0.489 0.000 1.188 110 A CA 2.012 53.400 52.037 -1.081 0.000 0.631 110 A CB -0.789 17.518 19.000 -1.156 0.000 0.822 110 A HN 0.425 nan 8.150 nan 0.000 0.447 111 A N -2.272 120.294 122.820 -0.423 0.000 2.121 111 A HA -0.096 4.223 4.320 -0.002 0.000 0.218 111 A C 1.868 179.161 177.584 -0.485 0.000 1.154 111 A CA 1.428 53.223 52.037 -0.402 0.000 0.679 111 A CB -0.588 18.153 19.000 -0.430 0.000 0.795 111 A HN 0.723 nan 8.150 nan 0.000 0.458 112 H N -1.867 116.974 119.070 -0.382 0.000 3.017 112 H HA 0.317 4.872 4.556 -0.002 0.000 0.255 112 H C -0.171 175.030 175.328 -0.212 0.000 0.990 112 H CA 0.200 56.030 56.048 -0.363 0.000 1.205 112 H CB 0.521 29.847 29.762 -0.726 0.000 1.460 112 H HN 0.307 nan 8.280 nan 0.000 0.478 113 L N 3.283 124.472 121.223 -0.058 0.000 2.679 113 L HA 0.220 4.559 4.340 -0.002 0.000 0.238 113 L C -1.772 175.127 176.870 0.049 0.000 1.330 113 L CA -1.296 53.553 54.840 0.014 0.000 0.935 113 L CB 1.316 43.412 42.059 0.062 0.000 1.243 113 L HN -0.059 nan 8.230 nan 0.000 0.484 114 P HA -0.181 nan 4.420 nan 0.000 0.217 114 P C 1.438 178.780 177.300 0.070 0.000 1.150 114 P CA 1.364 64.487 63.100 0.038 0.000 0.832 114 P CB 0.562 32.258 31.700 -0.007 0.000 0.787 115 A N 0.967 123.816 122.820 0.049 0.000 1.930 115 A HA -0.145 4.174 4.320 -0.002 0.000 0.217 115 A C 2.107 179.727 177.584 0.059 0.000 1.175 115 A CA 1.392 53.456 52.037 0.044 0.000 0.627 115 A CB -0.758 18.258 19.000 0.028 0.000 0.815 115 A HN 0.211 nan 8.150 nan 0.000 0.443 116 E N -1.178 119.071 120.200 0.082 0.000 2.250 116 E HA -0.003 4.346 4.350 -0.002 0.000 0.192 116 E C 0.268 176.938 176.600 0.117 0.000 0.986 116 E CA -0.049 56.403 56.400 0.087 0.000 0.849 116 E CB -0.488 29.264 29.700 0.087 0.000 0.797 116 E HN 0.502 nan 8.360 nan 0.000 0.482 117 F N 4.503 124.456 119.950 0.005 0.000 2.626 117 F HA 0.008 4.534 4.527 -0.001 0.000 0.374 117 F C 0.617 176.436 175.800 0.032 0.000 1.184 117 F CA -0.086 57.918 58.000 0.006 0.000 1.339 117 F CB -0.574 38.405 39.000 -0.036 0.000 1.730 117 F HN -0.188 nan 8.300 nan 0.000 0.650 118 T N 0.259 114.733 114.554 -0.133 0.000 2.874 118 T HA 0.294 4.642 4.350 -0.002 0.000 0.281 118 T C -1.520 173.067 174.700 -0.188 0.000 0.994 118 T CA -1.773 60.265 62.100 -0.103 0.000 1.015 118 T CB 1.505 70.344 68.868 -0.048 0.000 1.028 118 T HN 0.041 nan 8.240 nan 0.000 0.523 119 P HA -0.089 nan 4.420 nan 0.000 0.215 119 P C 1.661 178.892 177.300 -0.115 0.000 1.157 119 P CA 1.781 64.827 63.100 -0.091 0.000 0.874 119 P CB -0.316 31.353 31.700 -0.053 0.000 0.790 120 A N -0.888 121.878 122.820 -0.090 0.000 1.902 120 A HA -0.146 4.173 4.320 -0.002 0.000 0.217 120 A C 2.359 179.897 177.584 -0.076 0.000 1.181 120 A CA 1.776 53.770 52.037 -0.071 0.000 0.623 120 A CB -1.628 17.344 19.000 -0.047 0.000 0.818 120 A HN 0.033 nan 8.150 nan 0.000 0.443 121 V N -0.485 119.366 119.914 -0.105 0.000 2.358 121 V HA -0.280 3.839 4.120 -0.002 0.000 0.246 121 V C 2.413 178.426 176.094 -0.134 0.000 1.047 121 V CA 2.246 64.485 62.300 -0.101 0.000 1.035 121 V CB -1.029 30.736 31.823 -0.097 0.000 0.658 121 V HN 0.860 nan 8.190 nan 0.000 0.452 122 H N 0.262 119.037 119.070 -0.491 0.000 2.319 122 H HA -0.223 4.332 4.556 -0.001 0.000 0.297 122 H C 2.245 177.485 175.328 -0.147 0.000 1.097 122 H CA 1.630 57.335 56.048 -0.571 0.000 1.285 122 H CB 0.056 29.398 29.762 -0.700 0.000 1.368 122 H HN 0.417 nan 8.280 nan 0.000 0.495 123 A N 0.045 122.841 122.820 -0.039 0.000 1.902 123 A HA -0.172 4.147 4.320 -0.002 0.000 0.217 123 A C 2.610 180.214 177.584 0.034 0.000 1.181 123 A CA 1.802 53.809 52.037 -0.051 0.000 0.623 123 A CB -0.795 18.152 19.000 -0.088 0.000 0.818 123 A HN 0.501 nan 8.150 nan 0.000 0.443 124 S N -0.307 115.413 115.700 0.033 0.000 2.355 124 S HA -0.046 4.422 4.470 -0.002 0.000 0.222 124 S C 1.823 176.504 174.600 0.135 0.000 1.031 124 S CA 1.285 59.520 58.200 0.058 0.000 0.993 124 S CB -0.399 62.813 63.200 0.020 0.000 0.859 124 S HN 0.498 nan 8.310 nan 0.000 0.453 125 L N 0.935 122.258 121.223 0.166 0.000 2.141 125 L HA -0.145 4.194 4.340 -0.002 0.000 0.209 125 L C 2.262 179.322 176.870 0.317 0.000 1.094 125 L CA 1.297 56.306 54.840 0.280 0.000 0.763 125 L CB -0.459 41.784 42.059 0.305 0.000 0.908 125 L HN 0.303 nan 8.230 nan 0.000 0.437 126 D N 0.086 120.641 120.400 0.258 0.000 2.103 126 D HA -0.165 4.474 4.640 -0.002 0.000 0.199 126 D C 2.151 178.541 176.300 0.150 0.000 0.978 126 D CA 1.223 55.355 54.000 0.219 0.000 0.829 126 D CB 0.222 41.158 40.800 0.226 0.000 0.981 126 D HN 0.063 nan 8.370 nan 0.000 0.464 127 K N -0.692 119.786 120.400 0.130 0.000 2.097 127 K HA -0.123 4.196 4.320 -0.002 0.000 0.206 127 K C 1.999 178.672 176.600 0.123 0.000 1.049 127 K CA 0.859 57.203 56.287 0.095 0.000 0.933 127 K CB -0.300 32.245 32.500 0.075 0.000 0.717 127 K HN 0.181 nan 8.250 nan 0.000 0.442 128 F N 1.898 121.860 119.950 0.020 0.000 2.051 128 F HA -0.169 4.356 4.527 -0.003 0.000 0.296 128 F C 1.734 177.531 175.800 -0.006 0.000 1.122 128 F CA 1.404 59.405 58.000 0.001 0.000 1.201 128 F CB -0.401 38.604 39.000 0.007 0.000 0.978 128 F HN -0.133 nan 8.300 nan 0.000 0.472 129 L N 0.042 121.207 121.223 -0.097 0.000 2.127 129 L HA -0.207 4.132 4.340 -0.002 0.000 0.211 129 L C 2.752 179.524 176.870 -0.165 0.000 1.089 129 L CA 1.106 55.826 54.840 -0.200 0.000 0.757 129 L CB -1.197 40.871 42.059 0.014 0.000 0.899 129 L HN 0.310 nan 8.230 nan 0.000 0.434 130 A N -0.855 121.916 122.820 -0.082 0.000 1.930 130 A HA -0.171 4.148 4.320 -0.002 0.000 0.217 130 A C 2.518 180.020 177.584 -0.137 0.000 1.175 130 A CA 1.990 53.980 52.037 -0.079 0.000 0.627 130 A CB -0.474 18.506 19.000 -0.033 0.000 0.815 130 A HN 0.353 nan 8.150 nan 0.000 0.443 131 S N -0.517 115.089 115.700 -0.157 0.000 2.368 131 S HA -0.102 4.367 4.470 -0.002 0.000 0.224 131 S C 1.932 176.386 174.600 -0.243 0.000 1.029 131 S CA 1.305 59.405 58.200 -0.167 0.000 0.988 131 S CB -0.414 62.717 63.200 -0.115 0.000 0.838 131 S HN 0.338 nan 8.310 nan 0.000 0.462 132 V N 1.774 121.465 119.914 -0.371 0.000 2.255 132 V HA -0.191 3.928 4.120 -0.002 0.000 0.247 132 V C 2.449 178.371 176.094 -0.286 0.000 1.051 132 V CA 2.019 64.099 62.300 -0.367 0.000 1.018 132 V CB -1.012 30.516 31.823 -0.493 0.000 0.641 132 V HN 0.424 nan 8.190 nan 0.000 0.445 133 S N -0.376 115.167 115.700 -0.261 0.000 2.370 133 S HA -0.238 4.231 4.470 -0.002 0.000 0.226 133 S C 2.062 176.386 174.600 -0.460 0.000 1.033 133 S CA 2.076 60.080 58.200 -0.327 0.000 1.011 133 S CB -0.496 62.602 63.200 -0.169 0.000 0.852 133 S HN 0.703 nan 8.310 nan 0.000 0.457 134 T N 1.849 116.213 114.554 -0.317 0.000 2.746 134 T HA -0.045 4.304 4.350 -0.002 0.000 0.267 134 T C 1.918 176.454 174.700 -0.272 0.000 1.039 134 T CA 1.113 63.044 62.100 -0.281 0.000 1.142 134 T CB -0.359 68.398 68.868 -0.185 0.000 0.866 134 T HN 0.177 nan 8.240 nan 0.000 0.444 135 V N 1.555 121.326 119.914 -0.240 0.000 2.270 135 V HA -0.081 4.038 4.120 -0.002 0.000 0.245 135 V C 2.436 178.403 176.094 -0.212 0.000 1.043 135 V CA 1.437 63.625 62.300 -0.186 0.000 1.014 135 V CB -0.599 31.135 31.823 -0.148 0.000 0.645 135 V HN 0.456 nan 8.190 nan 0.000 0.447 136 L N -0.427 120.618 121.223 -0.297 0.000 2.353 136 L HA -0.136 4.203 4.340 -0.002 0.000 0.220 136 L C 2.072 178.723 176.870 -0.366 0.000 1.133 136 L CA 1.438 56.085 54.840 -0.323 0.000 0.798 136 L CB -0.536 41.273 42.059 -0.415 0.000 0.922 136 L HN 0.354 nan 8.230 nan 0.000 0.445 137 T N -2.082 112.161 114.554 -0.518 0.000 3.044 137 T HA 0.014 4.363 4.350 -0.002 0.000 0.260 137 T C 1.821 176.335 174.700 -0.311 0.000 1.019 137 T CA 0.674 62.362 62.100 -0.687 0.000 0.921 137 T CB 0.296 68.585 68.868 -0.964 0.000 1.053 137 T HN 0.439 nan 8.240 nan 0.000 0.533 138 S N 1.740 117.335 115.700 -0.175 0.000 2.419 138 S HA -0.032 4.437 4.470 -0.002 0.000 0.233 138 S C 1.466 176.061 174.600 -0.008 0.000 1.016 138 S CA 0.833 58.978 58.200 -0.092 0.000 0.974 138 S CB -0.296 62.854 63.200 -0.083 0.000 0.786 138 S HN 0.403 nan 8.310 nan 0.000 0.492 139 K N -0.243 120.183 120.400 0.044 0.000 2.493 139 K HA 0.316 4.635 4.320 -0.002 0.000 0.207 139 K C 0.460 177.102 176.600 0.070 0.000 1.033 139 K CA -0.224 56.087 56.287 0.042 0.000 1.161 139 K CB -0.049 32.438 32.500 -0.021 0.000 0.873 139 K HN 0.414 nan 8.250 nan 0.000 0.491 140 Y N 1.762 122.002 120.300 -0.099 0.000 2.242 140 Y HA -0.185 4.364 4.550 -0.001 0.000 0.291 140 Y C 1.060 176.949 175.900 -0.018 0.000 1.137 140 Y CA 0.698 58.755 58.100 -0.071 0.000 1.181 140 Y CB 0.363 38.782 38.460 -0.069 0.000 0.989 140 Y HN 0.116 nan 8.280 nan 0.000 0.527 141 R N 0.000 120.580 120.500 0.134 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 141 R CA 0.000 56.149 56.100 0.082 0.000 0.921 141 R CB 0.000 30.344 30.300 0.074 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535