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 1oge_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKKHGILNSH LAKILADLGH TDKIVIADAG LPVPDGVLKI DLSLKPGLPA DATA SEQUENCE FQDTAAVLAE EMAVEKVIAA AEIKASNQEN AKFLENLFSE QEIEYLSHEE DATA SEQUENCE FKLLTKDAKA VIRTGEFTPY ANCILQAGVL F VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.265 176.300 -0.058 0.000 1.140 1 M CA 0.000 55.275 55.300 -0.042 0.000 0.988 1 M CB 0.000 32.576 32.600 -0.041 0.000 1.302 2 K N 1.398 121.763 120.400 -0.059 0.000 2.339 2 K HA 0.246 4.566 4.320 0.000 0.000 0.286 2 K C 0.348 176.875 176.600 -0.122 0.000 1.050 2 K CA 0.074 56.316 56.287 -0.076 0.000 0.956 2 K CB 0.956 33.428 32.500 -0.047 0.000 0.990 2 K HN 0.517 nan 8.250 nan 0.000 0.475 3 K N 2.066 122.327 120.400 -0.232 0.000 2.076 3 K HA -0.024 4.296 4.320 0.000 0.000 0.204 3 K C 0.471 176.824 176.600 -0.412 0.000 1.051 3 K CA 0.947 56.988 56.287 -0.409 0.000 0.949 3 K CB 0.061 32.121 32.500 -0.734 0.000 0.726 3 K HN 0.600 nan 8.250 nan 0.000 0.443 4 H N -1.253 117.818 119.070 0.002 0.000 2.754 4 H HA 0.477 5.033 4.556 0.000 0.000 0.352 4 H C 0.595 175.926 175.328 0.005 0.000 1.213 4 H CA -0.085 55.965 56.048 0.004 0.000 1.244 4 H CB 1.272 31.037 29.762 0.006 0.000 1.843 4 H HN 0.347 nan 8.280 nan 0.000 0.587 5 G N 0.013 108.905 108.800 0.153 0.000 2.728 5 G HA2 -0.211 3.749 3.960 0.000 0.000 0.294 5 G HA3 -0.211 3.749 3.960 0.000 0.000 0.294 5 G C -0.346 174.587 174.900 0.054 0.000 1.342 5 G CA -0.367 44.783 45.100 0.083 0.000 0.866 5 G HN 0.703 nan 8.290 nan 0.000 0.534 6 I N 0.123 120.718 120.570 0.042 0.000 2.813 6 I HA 0.199 4.369 4.170 0.000 0.000 0.287 6 I C 1.901 178.029 176.117 0.019 0.000 1.196 6 I CA -0.205 61.114 61.300 0.032 0.000 1.421 6 I CB 0.787 38.807 38.000 0.034 0.000 1.365 6 I HN 0.753 nan 8.210 nan 0.000 0.591 7 L N 7.149 128.379 121.223 0.013 0.000 2.109 7 L HA -0.001 4.339 4.340 0.000 0.000 0.207 7 L C 1.173 178.033 176.870 -0.017 0.000 1.086 7 L CA 1.262 56.101 54.840 -0.002 0.000 0.760 7 L CB -0.589 41.470 42.059 0.000 0.000 0.910 7 L HN 0.654 nan 8.230 nan 0.000 0.437 8 N N -0.250 118.444 118.700 -0.010 0.000 2.452 8 N HA -0.078 4.662 4.740 0.000 0.000 0.266 8 N C 1.226 176.700 175.510 -0.060 0.000 1.209 8 N CA 0.710 53.742 53.050 -0.031 0.000 0.929 8 N CB 1.165 39.661 38.487 0.016 0.000 1.063 8 N HN 0.450 nan 8.380 nan 0.000 0.472 9 S N 4.150 119.758 115.700 -0.154 0.000 2.368 9 S HA -0.171 4.300 4.470 0.000 0.000 0.225 9 S C 1.483 176.016 174.600 -0.112 0.000 1.030 9 S CA 0.844 58.947 58.200 -0.162 0.000 0.999 9 S CB -0.457 62.604 63.200 -0.231 0.000 0.844 9 S HN 0.676 nan 8.310 nan 0.000 0.459 10 H N 2.154 121.234 119.070 0.016 0.000 2.319 10 H HA 0.073 4.629 4.556 -0.000 0.000 0.299 10 H C 2.286 177.626 175.328 0.020 0.000 1.092 10 H CA 1.582 57.640 56.048 0.018 0.000 1.302 10 H CB -0.750 29.023 29.762 0.019 0.000 1.373 10 H HN 0.365 nan 8.280 nan 0.000 0.497 11 L N 0.221 121.527 121.223 0.138 0.000 2.093 11 L HA -0.107 4.233 4.340 0.000 0.000 0.208 11 L C 2.904 179.809 176.870 0.060 0.000 1.085 11 L CA 0.837 55.730 54.840 0.089 0.000 0.755 11 L CB -0.579 41.524 42.059 0.074 0.000 0.904 11 L HN 0.216 nan 8.230 nan 0.000 0.435 12 A N 0.472 123.317 122.820 0.041 0.000 1.908 12 A HA -0.233 4.087 4.320 0.000 0.000 0.218 12 A C 2.320 179.926 177.584 0.037 0.000 1.181 12 A CA 1.777 53.833 52.037 0.032 0.000 0.627 12 A CB -0.339 18.669 19.000 0.014 0.000 0.818 12 A HN 0.356 nan 8.150 nan 0.000 0.445 13 K N -0.543 119.883 120.400 0.043 0.000 2.097 13 K HA -0.044 4.276 4.320 0.000 0.000 0.205 13 K C 1.752 178.379 176.600 0.045 0.000 1.050 13 K CA 1.236 57.550 56.287 0.045 0.000 0.938 13 K CB -0.252 32.282 32.500 0.057 0.000 0.718 13 K HN 0.380 nan 8.250 nan 0.000 0.442 14 I N 1.422 122.023 120.570 0.052 0.000 2.252 14 I HA -0.212 3.958 4.170 0.000 0.000 0.245 14 I C 2.221 178.361 176.117 0.039 0.000 1.102 14 I CA 1.423 62.749 61.300 0.044 0.000 1.385 14 I CB -0.891 37.138 38.000 0.047 0.000 1.064 14 I HN 0.173 nan 8.210 nan 0.000 0.414 15 L N 0.620 121.868 121.223 0.041 0.000 2.141 15 L HA -0.145 4.195 4.340 0.000 0.000 0.209 15 L C 2.783 179.676 176.870 0.038 0.000 1.094 15 L CA 1.105 55.969 54.840 0.040 0.000 0.763 15 L CB -0.752 41.333 42.059 0.042 0.000 0.908 15 L HN 0.170 nan 8.230 nan 0.000 0.437 16 A N -0.287 122.556 122.820 0.038 0.000 1.978 16 A HA -0.225 4.095 4.320 0.000 0.000 0.220 16 A C 1.800 179.406 177.584 0.036 0.000 1.170 16 A CA 1.951 54.009 52.037 0.036 0.000 0.636 16 A CB -0.345 18.675 19.000 0.033 0.000 0.810 16 A HN 0.358 nan 8.150 nan 0.000 0.448 17 D N -0.670 119.750 120.400 0.033 0.000 2.339 17 D HA 0.170 4.810 4.640 0.000 0.000 0.217 17 D C 0.265 176.584 176.300 0.031 0.000 1.050 17 D CA -0.035 53.984 54.000 0.031 0.000 0.856 17 D CB -0.034 40.781 40.800 0.026 0.000 0.922 17 D HN 0.366 nan 8.370 nan 0.000 0.518 18 L N 1.015 122.258 121.223 0.033 0.000 2.499 18 L HA 0.207 4.547 4.340 0.000 0.000 0.273 18 L C 1.183 178.077 176.870 0.040 0.000 1.195 18 L CA 0.064 54.924 54.840 0.032 0.000 0.882 18 L CB 0.658 42.736 42.059 0.032 0.000 1.133 18 L HN -0.086 nan 8.230 nan 0.000 0.483 19 G N 0.999 109.823 108.800 0.040 0.000 2.600 19 G HA2 0.236 4.196 3.960 0.000 0.000 0.303 19 G HA3 0.236 4.196 3.960 0.000 0.000 0.303 19 G C -1.091 173.856 174.900 0.078 0.000 1.253 19 G CA -0.573 44.561 45.100 0.057 0.000 0.974 19 G HN 0.713 nan 8.290 nan 0.000 0.483 20 H N -0.178 118.867 119.070 -0.041 0.000 3.070 20 H HA 0.121 4.677 4.556 -0.000 0.000 0.313 20 H C 1.431 176.729 175.328 -0.051 0.000 0.997 20 H CA 1.655 57.664 56.048 -0.065 0.000 1.438 20 H CB 0.412 30.116 29.762 -0.097 0.000 1.455 20 H HN 0.996 nan 8.280 nan 0.000 0.575 21 T N 0.559 115.020 114.554 -0.153 0.000 5.686 21 T HA -0.210 4.140 4.350 0.000 0.000 0.270 21 T C -0.009 174.629 174.700 -0.104 0.000 2.206 21 T CA 0.751 62.718 62.100 -0.222 0.000 3.748 21 T CB -1.623 67.045 68.868 -0.334 0.000 0.697 21 T HN 0.642 nan 8.240 nan 0.000 1.085 22 D N 2.349 122.719 120.400 -0.050 0.000 2.382 22 D HA 0.529 5.169 4.640 0.000 0.000 0.240 22 D C 0.433 176.710 176.300 -0.038 0.000 1.146 22 D CA 0.272 54.251 54.000 -0.036 0.000 0.897 22 D CB 0.824 41.617 40.800 -0.010 0.000 1.197 22 D HN 0.633 nan 8.370 nan 0.000 0.432 23 K N 1.056 121.430 120.400 -0.043 0.000 2.316 23 K HA 0.644 4.964 4.320 0.000 0.000 0.251 23 K C -0.302 176.279 176.600 -0.033 0.000 0.934 23 K CA -0.776 55.482 56.287 -0.048 0.000 0.802 23 K CB 2.063 34.518 32.500 -0.075 0.000 1.171 23 K HN 0.412 nan 8.250 nan 0.000 0.426 24 I N -1.867 118.691 120.570 -0.020 0.000 2.892 24 I HA 0.651 4.821 4.170 0.000 0.000 0.306 24 I C -0.913 175.213 176.117 0.015 0.000 1.078 24 I CA -1.281 60.020 61.300 0.002 0.000 1.032 24 I CB 2.019 40.032 38.000 0.022 0.000 1.229 24 I HN 0.162 nan 8.210 nan 0.000 0.435 25 V N 5.054 124.991 119.914 0.037 0.000 2.495 25 V HA 0.501 4.621 4.120 0.000 0.000 0.298 25 V C -0.058 176.120 176.094 0.141 0.000 1.031 25 V CA -0.453 61.899 62.300 0.088 0.000 0.871 25 V CB 1.805 33.663 31.823 0.058 0.000 0.988 25 V HN 0.539 nan 8.190 nan 0.000 0.432 26 I N 3.866 124.568 120.570 0.220 0.000 2.354 26 I HA 0.782 4.952 4.170 0.000 0.000 0.292 26 I C 0.298 176.622 176.117 0.345 0.000 0.989 26 I CA -0.264 61.189 61.300 0.254 0.000 1.188 26 I CB 1.698 39.849 38.000 0.251 0.000 1.342 26 I HN 0.741 nan 8.210 nan 0.000 0.457 27 A N 4.518 127.501 122.820 0.272 0.000 2.479 27 A HA 0.691 5.011 4.320 0.000 0.000 0.296 27 A C -1.045 176.643 177.584 0.174 0.000 1.121 27 A CA -0.736 51.434 52.037 0.221 0.000 0.743 27 A CB 1.396 20.494 19.000 0.163 0.000 1.323 27 A HN 0.748 nan 8.150 nan 0.000 0.415 28 D N 0.032 120.474 120.400 0.070 0.000 2.447 28 D HA 0.479 5.119 4.640 0.000 0.000 0.265 28 D C 1.006 177.312 176.300 0.011 0.000 1.250 28 D CA 0.149 54.162 54.000 0.021 0.000 1.046 28 D CB 0.606 41.347 40.800 -0.098 0.000 1.095 28 D HN 0.520 nan 8.370 nan 0.000 0.555 29 A N -0.909 121.894 122.820 -0.029 0.000 2.168 29 A HA 0.200 4.520 4.320 0.000 0.000 0.215 29 A C 1.860 179.371 177.584 -0.122 0.000 1.152 29 A CA 1.186 53.194 52.037 -0.049 0.000 0.716 29 A CB -1.007 17.969 19.000 -0.039 0.000 0.794 29 A HN 0.647 nan 8.150 nan 0.000 0.465 30 G N -1.261 107.441 108.800 -0.163 0.000 2.921 30 G HA2 0.341 4.301 3.960 0.000 0.000 0.213 30 G HA3 0.341 4.301 3.960 0.000 0.000 0.213 30 G C 0.397 175.255 174.900 -0.070 0.000 1.143 30 G CA -0.184 44.826 45.100 -0.149 0.000 0.764 30 G HN 0.369 nan 8.290 nan 0.000 0.542 31 L N 3.232 124.439 121.223 -0.026 0.000 2.559 31 L HA 0.268 4.608 4.340 0.000 0.000 0.274 31 L C -1.561 175.329 176.870 0.034 0.000 1.205 31 L CA -1.390 53.475 54.840 0.042 0.000 0.907 31 L CB 0.205 42.324 42.059 0.101 0.000 1.153 31 L HN -0.021 nan 8.230 nan 0.000 0.490 32 P HA 0.145 nan 4.420 nan 0.000 0.278 32 P C -1.260 176.052 177.300 0.020 0.000 1.238 32 P CA -0.347 62.764 63.100 0.019 0.000 0.794 32 P CB 1.304 33.014 31.700 0.017 0.000 0.955 33 V N 4.828 124.747 119.914 0.009 0.000 2.370 33 V HA 0.242 4.362 4.120 0.000 0.000 0.283 33 V C -1.891 174.199 176.094 -0.007 0.000 1.023 33 V CA -1.624 60.678 62.300 0.003 0.000 0.857 33 V CB 0.700 32.526 31.823 0.004 0.000 0.985 33 V HN 0.579 nan 8.190 nan 0.000 0.443 34 P HA 0.070 nan 4.420 nan 0.000 0.266 34 P C -0.356 176.933 177.300 -0.018 0.000 1.193 34 P CA -0.147 62.941 63.100 -0.021 0.000 0.770 34 P CB 0.345 32.024 31.700 -0.034 0.000 0.836 35 D N 1.314 121.704 120.400 -0.016 0.000 2.455 35 D HA 0.215 4.855 4.640 0.000 0.000 0.241 35 D C 1.515 177.805 176.300 -0.016 0.000 1.138 35 D CA 1.505 55.497 54.000 -0.014 0.000 0.877 35 D CB 0.620 41.413 40.800 -0.012 0.000 1.187 35 D HN 0.684 nan 8.370 nan 0.000 0.451 36 G N 1.218 110.009 108.800 -0.014 0.000 2.258 36 G HA2 -0.265 3.695 3.960 0.000 0.000 0.233 36 G HA3 -0.265 3.695 3.960 0.000 0.000 0.233 36 G C 0.332 175.222 174.900 -0.016 0.000 1.006 36 G CA -0.026 45.065 45.100 -0.015 0.000 0.620 36 G HN 0.516 nan 8.290 nan 0.000 0.511 37 V N 2.514 122.417 119.914 -0.018 0.000 2.498 37 V HA 0.592 4.712 4.120 0.000 0.000 0.279 37 V C 0.892 176.977 176.094 -0.014 0.000 1.048 37 V CA -0.454 61.835 62.300 -0.018 0.000 0.967 37 V CB 1.497 33.306 31.823 -0.023 0.000 0.988 37 V HN 0.566 nan 8.190 nan 0.000 0.473 38 L N 5.652 126.867 121.223 -0.012 0.000 2.499 38 L HA 0.229 4.569 4.340 0.000 0.000 0.273 38 L C 0.191 177.053 176.870 -0.013 0.000 1.195 38 L CA 0.710 55.541 54.840 -0.014 0.000 0.882 38 L CB 0.126 42.178 42.059 -0.011 0.000 1.133 38 L HN 0.717 nan 8.230 nan 0.000 0.483 39 K N 6.290 126.677 120.400 -0.021 0.000 2.274 39 K HA 0.513 4.833 4.320 0.000 0.000 0.262 39 K C -1.340 175.238 176.600 -0.038 0.000 0.961 39 K CA -0.530 55.747 56.287 -0.016 0.000 0.833 39 K CB 0.780 33.273 32.500 -0.012 0.000 1.102 39 K HN 0.715 nan 8.250 nan 0.000 0.436 40 I N 3.695 124.253 120.570 -0.019 0.000 2.390 40 I HA 0.124 4.294 4.170 0.000 0.000 0.283 40 I C -0.663 175.458 176.117 0.006 0.000 1.016 40 I CA -0.794 60.484 61.300 -0.036 0.000 1.151 40 I CB 1.485 39.486 38.000 0.002 0.000 1.293 40 I HN 0.555 nan 8.210 nan 0.000 0.458 41 D N 7.089 127.487 120.400 -0.004 0.000 2.347 41 D HA 0.289 4.929 4.640 0.000 0.000 0.235 41 D C 0.505 176.834 176.300 0.047 0.000 1.149 41 D CA -0.080 53.936 54.000 0.028 0.000 0.850 41 D CB 1.455 42.267 40.800 0.020 0.000 1.061 41 D HN 0.463 nan 8.370 nan 0.000 0.487 42 L N 2.236 123.497 121.223 0.063 0.000 2.616 42 L HA 0.076 4.416 4.340 0.000 0.000 0.229 42 L C 1.167 178.073 176.870 0.061 0.000 1.110 42 L CA -0.176 54.705 54.840 0.068 0.000 0.884 42 L CB -0.085 42.017 42.059 0.071 0.000 1.115 42 L HN 0.290 nan 8.230 nan 0.000 0.481 43 S N -0.089 115.650 115.700 0.066 0.000 2.558 43 S HA 0.082 4.552 4.470 0.000 0.000 0.288 43 S C 0.684 175.312 174.600 0.047 0.000 1.318 43 S CA -0.212 58.028 58.200 0.066 0.000 1.056 43 S CB 1.516 64.771 63.200 0.092 0.000 0.853 43 S HN 0.254 nan 8.310 nan 0.000 0.505 44 L N 1.259 122.501 121.223 0.032 0.000 2.600 44 L HA 0.407 4.747 4.340 0.000 0.000 0.213 44 L C 0.417 177.287 176.870 -0.001 0.000 1.045 44 L CA 0.241 55.091 54.840 0.016 0.000 0.863 44 L CB 0.129 42.193 42.059 0.008 0.000 1.189 44 L HN 1.009 nan 8.230 nan 0.000 0.484 45 K N -1.125 119.262 120.400 -0.023 0.000 2.607 45 K HA 0.418 4.738 4.320 0.000 0.000 0.287 45 K C -2.898 173.612 176.600 -0.149 0.000 0.996 45 K CA -1.743 54.498 56.287 -0.076 0.000 0.876 45 K CB 0.729 33.180 32.500 -0.082 0.000 1.496 45 K HN -0.355 nan 8.250 nan 0.000 0.415 46 P HA -0.024 nan 4.420 nan 0.000 0.260 46 P C 0.551 177.663 177.300 -0.314 0.000 1.172 46 P CA 2.048 64.738 63.100 -0.684 0.000 0.760 46 P CB 0.303 31.280 31.700 -1.205 0.000 0.773 47 G N 2.533 111.248 108.800 -0.140 0.000 2.179 47 G HA2 -0.249 3.711 3.960 0.000 0.000 0.260 47 G HA3 -0.249 3.711 3.960 0.000 0.000 0.260 47 G C -0.190 174.699 174.900 -0.018 0.000 0.977 47 G CA -0.136 44.938 45.100 -0.043 0.000 0.641 47 G HN 0.588 nan 8.290 nan 0.000 0.533 48 L N 1.255 122.467 121.223 -0.018 0.000 2.446 48 L HA 0.545 4.885 4.340 0.000 0.000 0.268 48 L C -2.522 174.360 176.870 0.021 0.000 0.975 48 L CA -2.201 52.637 54.840 -0.003 0.000 0.848 48 L CB 2.449 44.496 42.059 -0.019 0.000 1.225 48 L HN -0.102 nan 8.230 nan 0.000 0.410 49 P HA 0.310 nan 4.420 nan 0.000 0.279 49 P C -0.989 176.338 177.300 0.045 0.000 1.252 49 P CA -0.386 62.731 63.100 0.029 0.000 0.811 49 P CB 1.064 32.783 31.700 0.031 0.000 1.035 50 A N 1.325 124.159 122.820 0.024 0.000 2.304 50 A HA 0.265 4.585 4.320 0.000 0.000 0.271 50 A C 0.844 178.463 177.584 0.058 0.000 1.091 50 A CA -0.319 51.742 52.037 0.040 0.000 0.812 50 A CB -0.540 18.453 19.000 -0.011 0.000 1.056 50 A HN 0.628 nan 8.150 nan 0.000 0.489 51 F N 0.552 120.473 119.950 -0.048 0.000 2.095 51 F HA -0.237 4.290 4.527 -0.000 0.000 0.298 51 F C 2.286 178.022 175.800 -0.107 0.000 1.104 51 F CA 2.631 60.610 58.000 -0.035 0.000 1.232 51 F CB -0.297 38.690 39.000 -0.022 0.000 0.987 51 F HN 0.762 nan 8.300 nan 0.000 0.475 52 Q N -0.133 119.467 119.800 -0.334 0.000 2.096 52 Q HA -0.227 4.113 4.340 0.000 0.000 0.204 52 Q C 1.889 177.650 176.000 -0.397 0.000 0.982 52 Q CA 1.786 57.086 55.803 -0.839 0.000 0.850 52 Q CB -0.385 27.684 28.738 -1.116 0.000 0.901 52 Q HN 0.422 nan 8.270 nan 0.000 0.422 53 D N -0.236 120.038 120.400 -0.209 0.000 2.117 53 D HA -0.114 4.526 4.640 0.000 0.000 0.197 53 D C 1.877 178.143 176.300 -0.056 0.000 0.987 53 D CA 1.541 55.491 54.000 -0.084 0.000 0.829 53 D CB -0.297 40.474 40.800 -0.048 0.000 0.961 53 D HN 0.203 nan 8.370 nan 0.000 0.460 54 T N 0.470 114.975 114.554 -0.082 0.000 2.737 54 T HA -0.052 4.298 4.350 0.000 0.000 0.265 54 T C 2.040 176.705 174.700 -0.059 0.000 1.038 54 T CA 1.386 63.456 62.100 -0.050 0.000 1.144 54 T CB -0.317 68.534 68.868 -0.029 0.000 0.866 54 T HN 0.179 nan 8.240 nan 0.000 0.434 55 A N 1.527 124.251 122.820 -0.161 0.000 1.933 55 A HA 0.142 4.462 4.320 0.000 0.000 0.218 55 A C 2.624 180.242 177.584 0.057 0.000 1.175 55 A CA 1.830 53.833 52.037 -0.058 0.000 0.628 55 A CB -1.078 17.831 19.000 -0.153 0.000 0.814 55 A HN 0.505 nan 8.150 nan 0.000 0.444 56 A N -0.484 122.381 122.820 0.075 0.000 1.877 56 A HA -0.011 4.309 4.320 0.000 0.000 0.216 56 A C 2.233 179.829 177.584 0.020 0.000 1.186 56 A CA 1.815 53.886 52.037 0.058 0.000 0.620 56 A CB -1.045 18.025 19.000 0.117 0.000 0.822 56 A HN 0.409 nan 8.150 nan 0.000 0.443 57 V N 0.297 120.226 119.914 0.025 0.000 2.287 57 V HA -0.243 3.877 4.120 0.000 0.000 0.248 57 V C 2.546 178.663 176.094 0.038 0.000 1.053 57 V CA 1.738 64.053 62.300 0.025 0.000 1.027 57 V CB -0.739 31.098 31.823 0.023 0.000 0.646 57 V HN 0.494 nan 8.190 nan 0.000 0.447 58 L N 0.062 121.316 121.223 0.053 0.000 2.046 58 L HA -0.135 4.205 4.340 0.000 0.000 0.208 58 L C 2.715 179.646 176.870 0.102 0.000 1.077 58 L CA 2.390 57.277 54.840 0.077 0.000 0.747 58 L CB -1.710 40.405 42.059 0.093 0.000 0.896 58 L HN 0.414 nan 8.230 nan 0.000 0.432 59 A N -0.411 122.478 122.820 0.115 0.000 1.972 59 A HA -0.229 4.091 4.320 0.000 0.000 0.219 59 A C 2.216 179.833 177.584 0.055 0.000 1.169 59 A CA 1.768 53.880 52.037 0.124 0.000 0.635 59 A CB -0.353 18.601 19.000 -0.077 0.000 0.810 59 A HN 0.402 nan 8.150 nan 0.000 0.446 60 E N -0.198 120.017 120.200 0.026 0.000 2.299 60 E HA -0.049 4.301 4.350 0.000 0.000 0.193 60 E C 1.424 178.041 176.600 0.028 0.000 0.998 60 E CA 0.988 57.397 56.400 0.015 0.000 0.851 60 E CB 0.024 29.727 29.700 0.005 0.000 0.795 60 E HN 0.519 nan 8.360 nan 0.000 0.492 61 E N -0.612 119.612 120.200 0.041 0.000 2.489 61 E HA 0.174 4.524 4.350 0.000 0.000 0.204 61 E C 0.167 176.794 176.600 0.046 0.000 1.006 61 E CA 0.002 56.426 56.400 0.041 0.000 0.936 61 E CB 0.590 30.315 29.700 0.042 0.000 1.002 61 E HN 0.276 nan 8.360 nan 0.000 0.488 62 M N 0.450 120.084 119.600 0.057 0.000 2.464 62 M HA 0.545 5.025 4.480 0.000 0.000 0.308 62 M C -1.385 174.950 176.300 0.060 0.000 1.127 62 M CA -0.718 54.616 55.300 0.057 0.000 0.913 62 M CB 2.113 34.751 32.600 0.063 0.000 1.689 62 M HN -0.117 nan 8.290 nan 0.000 0.445 63 A N 4.394 127.239 122.820 0.042 0.000 2.343 63 A HA 0.544 4.864 4.320 0.000 0.000 0.305 63 A C -0.819 176.786 177.584 0.035 0.000 1.308 63 A CA -0.496 51.560 52.037 0.033 0.000 0.949 63 A CB -0.315 18.687 19.000 0.004 0.000 1.148 63 A HN 0.608 nan 8.150 nan 0.000 0.545 64 V N 3.191 123.140 119.914 0.058 0.000 2.407 64 V HA 0.194 4.314 4.120 0.000 0.000 0.278 64 V C 1.176 177.276 176.094 0.011 0.000 1.037 64 V CA 0.050 62.365 62.300 0.026 0.000 0.900 64 V CB 1.222 33.066 31.823 0.036 0.000 0.983 64 V HN 1.107 nan 8.190 nan 0.000 0.459 65 E N 4.095 124.289 120.200 -0.011 0.000 2.340 65 E HA 0.181 4.531 4.350 0.000 0.000 0.198 65 E C 0.581 177.161 176.600 -0.033 0.000 0.961 65 E CA 0.172 56.573 56.400 0.001 0.000 0.905 65 E CB 0.630 30.362 29.700 0.053 0.000 0.884 65 E HN 0.642 nan 8.360 nan 0.000 0.491 66 K N 0.087 120.436 120.400 -0.086 0.000 2.568 66 K HA 0.370 4.690 4.320 0.000 0.000 0.273 66 K C -1.973 174.504 176.600 -0.205 0.000 0.951 66 K CA -0.722 55.495 56.287 -0.117 0.000 0.854 66 K CB 2.385 34.836 32.500 -0.081 0.000 1.424 66 K HN -0.066 nan 8.250 nan 0.000 0.427 67 V N 4.245 124.018 119.914 -0.234 0.000 2.656 67 V HA 0.563 4.683 4.120 0.000 0.000 0.307 67 V C -0.587 175.400 176.094 -0.179 0.000 1.051 67 V CA -0.764 61.362 62.300 -0.291 0.000 0.893 67 V CB 1.657 33.190 31.823 -0.484 0.000 0.999 67 V HN 0.634 nan 8.190 nan 0.000 0.426 68 I N 3.401 123.921 120.570 -0.084 0.000 2.498 68 I HA 0.881 5.051 4.170 0.000 0.000 0.290 68 I C 0.048 176.256 176.117 0.151 0.000 1.032 68 I CA -0.465 60.833 61.300 -0.005 0.000 1.073 68 I CB 2.016 40.044 38.000 0.046 0.000 1.251 68 I HN 0.762 nan 8.210 nan 0.000 0.426 69 A N 4.044 126.858 122.820 -0.009 0.000 2.569 69 A HA 0.933 5.253 4.320 0.000 0.000 0.290 69 A C -1.058 176.489 177.584 -0.062 0.000 1.136 69 A CA -0.717 51.267 52.037 -0.088 0.000 0.710 69 A CB 1.551 20.485 19.000 -0.111 0.000 1.303 69 A HN 0.758 nan 8.150 nan 0.000 0.413 70 A N -0.005 122.692 122.820 -0.205 0.000 2.331 70 A HA 0.595 4.915 4.320 0.000 0.000 0.283 70 A C 1.277 178.917 177.584 0.093 0.000 1.142 70 A CA 0.269 52.292 52.037 -0.023 0.000 0.812 70 A CB 0.221 19.201 19.000 -0.032 0.000 1.074 70 A HN 2.211 nan 8.150 nan 0.000 0.497 71 A N 1.943 124.834 122.820 0.118 0.000 1.986 71 A HA -0.151 4.169 4.320 0.000 0.000 0.220 71 A C 1.602 179.088 177.584 -0.163 0.000 1.171 71 A CA 2.159 54.206 52.037 0.017 0.000 0.640 71 A CB -0.532 18.455 19.000 -0.021 0.000 0.811 71 A HN 0.874 nan 8.150 nan 0.000 0.451 72 E N -0.393 119.621 120.200 -0.310 0.000 2.273 72 E HA -0.157 4.193 4.350 0.000 0.000 0.198 72 E C 1.623 177.911 176.600 -0.519 0.000 1.002 72 E CA 0.829 56.856 56.400 -0.621 0.000 0.828 72 E CB -0.433 28.404 29.700 -1.438 0.000 0.747 72 E HN 0.758 nan 8.360 nan 0.000 0.491 73 I N 0.425 120.831 120.570 -0.274 0.000 2.493 73 I HA -0.294 3.876 4.170 0.000 0.000 0.254 73 I C 1.466 177.547 176.117 -0.060 0.000 1.160 73 I CA 1.190 62.439 61.300 -0.085 0.000 1.445 73 I CB 0.114 38.125 38.000 0.018 0.000 1.086 73 I HN 0.046 nan 8.210 nan 0.000 0.433 74 K N 0.546 120.881 120.400 -0.108 0.000 2.155 74 K HA -0.041 4.279 4.320 0.000 0.000 0.203 74 K C 2.020 178.560 176.600 -0.099 0.000 1.052 74 K CA 1.199 57.417 56.287 -0.115 0.000 0.948 74 K CB -0.077 32.292 32.500 -0.218 0.000 0.728 74 K HN 0.373 nan 8.250 nan 0.000 0.448 75 A N 0.424 123.168 122.820 -0.128 0.000 1.935 75 A HA 0.001 4.321 4.320 0.000 0.000 0.214 75 A C 1.834 179.380 177.584 -0.064 0.000 1.178 75 A CA 1.152 53.128 52.037 -0.103 0.000 0.640 75 A CB 0.105 19.025 19.000 -0.133 0.000 0.825 75 A HN 0.120 nan 8.150 nan 0.000 0.447 76 S N -0.715 114.951 115.700 -0.056 0.000 2.540 76 S HA 0.157 4.627 4.470 0.000 0.000 0.222 76 S C 0.562 175.179 174.600 0.029 0.000 1.008 76 S CA -0.188 58.019 58.200 0.012 0.000 0.939 76 S CB 0.171 63.428 63.200 0.093 0.000 0.865 76 S HN 0.515 nan 8.310 nan 0.000 0.499 77 N N 1.332 120.042 118.700 0.016 0.000 2.636 77 N HA 0.174 4.914 4.740 0.000 0.000 0.287 77 N C 0.473 176.001 175.510 0.030 0.000 1.817 77 N CA 0.048 53.110 53.050 0.021 0.000 0.842 77 N CB 0.341 38.835 38.487 0.011 0.000 1.353 77 N HN 0.196 nan 8.380 nan 0.000 0.500 78 Q N -0.023 119.791 119.800 0.023 0.000 2.173 78 Q HA -0.214 4.126 4.340 0.000 0.000 0.208 78 Q C 1.359 177.400 176.000 0.068 0.000 0.989 78 Q CA 1.638 57.462 55.803 0.034 0.000 0.872 78 Q CB 0.196 28.945 28.738 0.018 0.000 0.909 78 Q HN 0.546 nan 8.270 nan 0.000 0.420 79 E N 0.684 120.924 120.200 0.067 0.000 2.031 79 E HA -0.208 4.142 4.350 0.000 0.000 0.193 79 E C 1.676 178.367 176.600 0.151 0.000 0.994 79 E CA 1.102 57.557 56.400 0.092 0.000 0.800 79 E CB 0.093 29.832 29.700 0.065 0.000 0.752 79 E HN 0.358 nan 8.360 nan 0.000 0.447 80 N N 0.206 118.990 118.700 0.139 0.000 2.244 80 N HA -0.107 4.633 4.740 0.000 0.000 0.183 80 N C 1.636 177.334 175.510 0.313 0.000 1.016 80 N CA 1.013 54.202 53.050 0.232 0.000 0.866 80 N CB -0.200 38.357 38.487 0.117 0.000 0.980 80 N HN 0.206 nan 8.380 nan 0.000 0.430 81 A N 1.640 124.583 122.820 0.205 0.000 1.902 81 A HA -0.129 4.191 4.320 0.000 0.000 0.217 81 A C 2.205 179.931 177.584 0.237 0.000 1.181 81 A CA 1.253 53.422 52.037 0.220 0.000 0.623 81 A CB -0.282 18.796 19.000 0.130 0.000 0.818 81 A HN 0.197 nan 8.150 nan 0.000 0.443 82 K N -1.624 118.893 120.400 0.196 0.000 2.057 82 K HA -0.087 4.233 4.320 0.000 0.000 0.206 82 K C 1.800 178.516 176.600 0.193 0.000 1.050 82 K CA 1.398 57.783 56.287 0.164 0.000 0.935 82 K CB -0.360 32.215 32.500 0.124 0.000 0.715 82 K HN 0.496 nan 8.250 nan 0.000 0.439 83 F N 1.974 121.991 119.950 0.112 0.000 2.065 83 F HA -0.293 4.234 4.527 0.000 0.000 0.298 83 F C 2.001 177.866 175.800 0.107 0.000 1.112 83 F CA 1.299 59.356 58.000 0.097 0.000 1.212 83 F CB -0.414 38.661 39.000 0.125 0.000 0.975 83 F HN -0.094 nan 8.300 nan 0.000 0.476 84 L N 0.907 122.328 121.223 0.330 0.000 2.042 84 L HA -0.224 4.116 4.340 0.000 0.000 0.210 84 L C 2.427 179.403 176.870 0.177 0.000 1.076 84 L CA 1.878 56.899 54.840 0.301 0.000 0.749 84 L CB -1.003 41.336 42.059 0.468 0.000 0.893 84 L HN 0.199 nan 8.230 nan 0.000 0.432 85 E N -0.405 119.890 120.200 0.159 0.000 2.058 85 E HA -0.235 4.115 4.350 0.000 0.000 0.194 85 E C 1.974 178.589 176.600 0.024 0.000 0.997 85 E CA 1.774 58.249 56.400 0.126 0.000 0.801 85 E CB -0.461 29.316 29.700 0.128 0.000 0.746 85 E HN 0.705 nan 8.360 nan 0.000 0.450 86 N N 0.523 119.181 118.700 -0.071 0.000 2.171 86 N HA -0.127 4.613 4.740 0.000 0.000 0.184 86 N C 1.975 177.321 175.510 -0.273 0.000 1.021 86 N CA 0.359 53.322 53.050 -0.145 0.000 0.854 86 N CB -0.093 38.303 38.487 -0.151 0.000 0.994 86 N HN -0.023 nan 8.380 nan 0.000 0.426 87 L N 0.559 121.475 121.223 -0.513 0.000 2.042 87 L HA -0.070 4.270 4.340 0.000 0.000 0.210 87 L C 0.246 176.693 176.870 -0.705 0.000 1.076 87 L CA 1.728 56.107 54.840 -0.767 0.000 0.749 87 L CB -0.415 40.914 42.059 -1.216 0.000 0.893 87 L HN 0.070 nan 8.230 nan 0.000 0.432 88 F N -0.661 119.213 119.950 -0.128 0.000 2.883 88 F HA 0.264 4.791 4.527 0.000 0.000 0.312 88 F C 1.797 177.570 175.800 -0.045 0.000 1.246 88 F CA -0.267 57.692 58.000 -0.068 0.000 1.238 88 F CB -0.383 38.592 39.000 -0.043 0.000 1.195 88 F HN -0.108 nan 8.300 nan 0.000 0.526 89 S N 0.076 115.797 115.700 0.034 0.000 2.365 89 S HA -0.231 4.239 4.470 0.000 0.000 0.225 89 S C 1.799 176.428 174.600 0.049 0.000 1.039 89 S CA 1.645 59.862 58.200 0.028 0.000 1.033 89 S CB -0.160 63.032 63.200 -0.014 0.000 0.887 89 S HN 0.588 nan 8.310 nan 0.000 0.447 90 E N 0.519 120.749 120.200 0.050 0.000 2.435 90 E HA 0.036 4.386 4.350 0.000 0.000 0.195 90 E C 0.270 176.905 176.600 0.059 0.000 1.029 90 E CA 0.280 56.707 56.400 0.046 0.000 0.865 90 E CB 0.124 29.844 29.700 0.033 0.000 0.833 90 E HN 0.497 nan 8.360 nan 0.000 0.510 91 Q N 0.592 120.448 119.800 0.093 0.000 2.195 91 Q HA 0.212 4.552 4.340 0.000 0.000 0.250 91 Q C -0.473 175.549 176.000 0.037 0.000 0.988 91 Q CA -0.432 55.409 55.803 0.063 0.000 0.911 91 Q CB 1.143 29.922 28.738 0.068 0.000 1.258 91 Q HN -0.015 nan 8.270 nan 0.000 0.475 92 E N 1.248 121.449 120.200 0.000 0.000 2.259 92 E HA 0.218 4.568 4.350 0.000 0.000 0.281 92 E C -0.983 175.589 176.600 -0.048 0.000 1.037 92 E CA -0.110 56.284 56.400 -0.010 0.000 0.854 92 E CB 0.479 30.169 29.700 -0.016 0.000 1.051 92 E HN 0.463 nan 8.360 nan 0.000 0.409 93 I N 4.478 125.025 120.570 -0.038 0.000 2.355 93 I HA 0.229 4.399 4.170 0.000 0.000 0.288 93 I C -0.024 175.997 176.117 -0.161 0.000 0.999 93 I CA -0.480 60.746 61.300 -0.123 0.000 1.163 93 I CB 1.559 39.508 38.000 -0.085 0.000 1.316 93 I HN 0.509 nan 8.210 nan 0.000 0.454 94 E N 5.968 126.037 120.200 -0.218 0.000 2.171 94 E HA 0.390 4.740 4.350 0.000 0.000 0.271 94 E C -1.696 174.749 176.600 -0.259 0.000 0.916 94 E CA -0.692 55.623 56.400 -0.142 0.000 0.774 94 E CB 1.565 31.232 29.700 -0.055 0.000 1.128 94 E HN 0.376 nan 8.360 nan 0.000 0.403 95 Y N 3.623 123.947 120.300 0.039 0.000 2.330 95 Y HA 0.406 4.956 4.550 -0.000 0.000 0.336 95 Y C 0.111 176.037 175.900 0.043 0.000 1.036 95 Y CA -0.431 57.691 58.100 0.038 0.000 1.125 95 Y CB 1.057 39.525 38.460 0.013 0.000 1.194 95 Y HN 0.320 nan 8.280 nan 0.000 0.469 96 L N 1.512 122.849 121.223 0.190 0.000 2.277 96 L HA 0.592 4.932 4.340 0.000 0.000 0.254 96 L C -0.172 176.783 176.870 0.142 0.000 1.044 96 L CA -1.384 53.543 54.840 0.145 0.000 0.842 96 L CB 2.101 44.244 42.059 0.140 0.000 1.422 96 L HN 0.593 nan 8.230 nan 0.000 0.422 97 S N -2.105 113.661 115.700 0.110 0.000 2.576 97 S HA 0.021 4.491 4.470 0.000 0.000 0.276 97 S C 0.877 175.574 174.600 0.163 0.000 1.339 97 S CA -0.103 58.158 58.200 0.102 0.000 1.039 97 S CB 0.747 63.992 63.200 0.076 0.000 0.902 97 S HN 0.750 nan 8.310 nan 0.000 0.516 98 H N 1.566 120.678 119.070 0.070 0.000 2.390 98 H HA -0.115 4.441 4.556 0.000 0.000 0.298 98 H C 1.742 177.193 175.328 0.204 0.000 1.106 98 H CA 2.491 58.629 56.048 0.149 0.000 1.297 98 H CB -0.030 29.853 29.762 0.202 0.000 1.375 98 H HN 0.727 nan 8.280 nan 0.000 0.509 99 E N 0.402 120.663 120.200 0.101 0.000 2.077 99 E HA -0.144 4.206 4.350 0.000 0.000 0.193 99 E C 2.169 178.773 176.600 0.008 0.000 0.989 99 E CA 1.047 57.464 56.400 0.027 0.000 0.800 99 E CB -0.051 29.685 29.700 0.060 0.000 0.746 99 E HN 0.639 nan 8.360 nan 0.000 0.452 100 E N 0.028 120.256 120.200 0.047 0.000 2.107 100 E HA -0.108 4.242 4.350 0.000 0.000 0.191 100 E C 1.941 178.558 176.600 0.028 0.000 0.982 100 E CA 0.188 56.607 56.400 0.031 0.000 0.809 100 E CB -0.430 29.298 29.700 0.046 0.000 0.756 100 E HN 0.235 nan 8.360 nan 0.000 0.459 101 F N 2.427 122.334 119.950 -0.072 0.000 2.095 101 F HA -0.225 4.302 4.527 0.000 0.000 0.298 101 F C 2.093 177.824 175.800 -0.115 0.000 1.104 101 F CA 1.674 59.628 58.000 -0.076 0.000 1.232 101 F CB 0.075 39.046 39.000 -0.048 0.000 0.987 101 F HN -0.118 nan 8.300 nan 0.000 0.475 102 K N 0.231 120.598 120.400 -0.055 0.000 2.097 102 K HA -0.149 4.171 4.320 0.000 0.000 0.206 102 K C 2.087 178.598 176.600 -0.149 0.000 1.049 102 K CA 1.665 57.875 56.287 -0.130 0.000 0.933 102 K CB -0.396 32.029 32.500 -0.126 0.000 0.717 102 K HN 0.373 nan 8.250 nan 0.000 0.442 103 L N 0.801 121.955 121.223 -0.114 0.000 2.083 103 L HA -0.178 4.162 4.340 0.000 0.000 0.209 103 L C 2.272 179.063 176.870 -0.133 0.000 1.083 103 L CA 0.618 55.401 54.840 -0.096 0.000 0.752 103 L CB -0.397 41.625 42.059 -0.063 0.000 0.899 103 L HN 0.216 nan 8.230 nan 0.000 0.433 104 L N 0.265 121.372 121.223 -0.193 0.000 2.201 104 L HA -0.136 4.204 4.340 0.000 0.000 0.212 104 L C 2.807 179.523 176.870 -0.257 0.000 1.105 104 L CA 2.248 56.952 54.840 -0.226 0.000 0.775 104 L CB -1.242 40.647 42.059 -0.283 0.000 0.913 104 L HN 0.495 nan 8.230 nan 0.000 0.440 105 T N -3.853 110.515 114.554 -0.309 0.000 2.962 105 T HA -0.182 4.168 4.350 0.000 0.000 0.270 105 T C 1.742 176.359 174.700 -0.139 0.000 1.088 105 T CA 0.684 62.636 62.100 -0.246 0.000 1.127 105 T CB -0.196 68.539 68.868 -0.222 0.000 0.883 105 T HN 0.263 nan 8.240 nan 0.000 0.493 106 K N 0.979 121.309 120.400 -0.117 0.000 2.280 106 K HA -0.059 4.261 4.320 0.000 0.000 0.202 106 K C 1.271 177.829 176.600 -0.071 0.000 1.047 106 K CA 1.264 57.505 56.287 -0.078 0.000 0.942 106 K CB -0.043 32.417 32.500 -0.066 0.000 0.739 106 K HN 0.423 nan 8.250 nan 0.000 0.457 107 D N 0.398 120.746 120.400 -0.087 0.000 2.339 107 D HA 0.056 4.696 4.640 0.000 0.000 0.217 107 D C 0.283 176.541 176.300 -0.070 0.000 1.050 107 D CA 0.142 54.098 54.000 -0.074 0.000 0.856 107 D CB 0.237 40.989 40.800 -0.080 0.000 0.922 107 D HN 0.111 nan 8.370 nan 0.000 0.518 108 A N 1.012 123.785 122.820 -0.077 0.000 2.386 108 A HA 0.105 4.425 4.320 0.000 0.000 0.248 108 A C 1.360 178.921 177.584 -0.038 0.000 1.082 108 A CA -0.163 51.837 52.037 -0.062 0.000 0.789 108 A CB 0.741 19.700 19.000 -0.068 0.000 1.025 108 A HN -0.187 nan 8.150 nan 0.000 0.490 109 K N 0.101 120.486 120.400 -0.026 0.000 2.366 109 K HA 0.284 4.604 4.320 0.000 0.000 0.198 109 K C 0.441 177.037 176.600 -0.005 0.000 1.044 109 K CA 1.251 57.531 56.287 -0.013 0.000 0.973 109 K CB -0.312 32.185 32.500 -0.004 0.000 0.767 109 K HN 0.958 nan 8.250 nan 0.000 0.475 110 A N -0.259 122.559 122.820 -0.004 0.000 2.583 110 A HA 0.477 4.797 4.320 0.000 0.000 0.292 110 A C -1.551 176.041 177.584 0.012 0.000 1.045 110 A CA -0.705 51.335 52.037 0.005 0.000 0.672 110 A CB 1.217 20.227 19.000 0.016 0.000 1.283 110 A HN -0.146 nan 8.150 nan 0.000 0.419 111 V N 1.914 121.839 119.914 0.019 0.000 2.409 111 V HA 0.468 4.588 4.120 0.000 0.000 0.291 111 V C -0.506 175.617 176.094 0.049 0.000 1.020 111 V CA -0.209 62.114 62.300 0.038 0.000 0.848 111 V CB 1.427 33.270 31.823 0.033 0.000 0.990 111 V HN 0.650 nan 8.190 nan 0.000 0.430 112 I N 5.300 125.914 120.570 0.073 0.000 2.312 112 I HA 0.475 4.645 4.170 0.000 0.000 0.290 112 I C 0.411 176.587 176.117 0.097 0.000 1.008 112 I CA -0.314 61.033 61.300 0.078 0.000 1.226 112 I CB 0.968 39.019 38.000 0.085 0.000 1.371 112 I HN 0.507 nan 8.210 nan 0.000 0.468 113 R N 5.196 125.744 120.500 0.081 0.000 2.254 113 R HA 0.413 4.753 4.340 0.000 0.000 0.318 113 R C 0.018 176.379 176.300 0.102 0.000 1.031 113 R CA -0.229 55.925 56.100 0.090 0.000 0.905 113 R CB 1.073 31.412 30.300 0.066 0.000 1.050 113 R HN 0.798 nan 8.270 nan 0.000 0.456 114 T N 0.029 114.660 114.554 0.128 0.000 2.889 114 T HA 0.409 4.759 4.350 0.000 0.000 0.278 114 T C 0.986 175.773 174.700 0.144 0.000 0.995 114 T CA -0.539 61.641 62.100 0.133 0.000 0.966 114 T CB 1.652 70.624 68.868 0.173 0.000 1.237 114 T HN 0.540 nan 8.240 nan 0.000 0.591 115 G N -0.636 108.249 108.800 0.142 0.000 3.284 115 G HA2 0.205 4.165 3.960 0.000 0.000 0.236 115 G HA3 0.205 4.165 3.960 0.000 0.000 0.236 115 G C 0.271 175.330 174.900 0.265 0.000 1.158 115 G CA -0.299 44.907 45.100 0.178 0.000 0.774 115 G HN 0.783 nan 8.290 nan 0.000 0.545 116 E N 0.380 120.716 120.200 0.226 0.000 2.493 116 E HA 0.080 4.430 4.350 0.000 0.000 0.255 116 E C -0.461 176.312 176.600 0.289 0.000 0.999 116 E CA -0.223 56.307 56.400 0.216 0.000 0.934 116 E CB -0.021 29.775 29.700 0.159 0.000 0.940 116 E HN 0.096 nan 8.360 nan 0.000 0.473 117 F N 3.422 123.359 119.950 -0.021 0.000 2.925 117 F HA 0.197 4.724 4.527 0.000 0.000 0.302 117 F C 0.084 175.851 175.800 -0.056 0.000 1.189 117 F CA -0.138 57.839 58.000 -0.038 0.000 1.346 117 F CB 0.150 39.134 39.000 -0.026 0.000 0.954 117 F HN 0.313 nan 8.300 nan 0.000 0.506 118 T N -2.240 112.326 114.554 0.019 0.000 2.893 118 T HA 0.595 4.945 4.350 0.000 0.000 0.291 118 T C -2.953 171.663 174.700 -0.140 0.000 1.028 118 T CA -2.829 59.246 62.100 -0.041 0.000 0.995 118 T CB 2.191 71.049 68.868 -0.016 0.000 1.051 118 T HN -0.255 nan 8.240 nan 0.000 0.470 119 P HA 0.156 nan 4.420 nan 0.000 0.266 119 P C -0.416 176.759 177.300 -0.208 0.000 1.195 119 P CA 0.156 63.078 63.100 -0.296 0.000 0.768 119 P CB -0.309 31.291 31.700 -0.166 0.000 0.838 120 Y N -0.470 119.673 120.300 -0.260 0.000 3.978 120 Y HA -0.258 4.292 4.550 0.000 0.000 0.219 120 Y C 0.924 176.621 175.900 -0.338 0.000 1.153 120 Y CA 0.476 58.399 58.100 -0.296 0.000 1.718 120 Y CB -2.499 35.796 38.460 -0.274 0.000 1.541 120 Y HN 0.409 nan 8.280 nan 0.000 0.640 121 A N 1.016 123.644 122.820 -0.320 0.000 3.091 121 A HA 0.543 4.863 4.320 0.000 0.000 0.264 121 A C 0.085 177.230 177.584 -0.732 0.000 1.673 121 A CA -0.083 51.541 52.037 -0.688 0.000 1.362 121 A CB -0.550 18.064 19.000 -0.643 0.000 1.137 121 A HN 0.531 nan 8.150 nan 0.000 0.617 122 N N -0.381 118.057 118.700 -0.437 0.000 2.284 122 N HA 0.722 5.462 4.740 0.000 0.000 0.289 122 N C -0.940 174.620 175.510 0.085 0.000 1.179 122 N CA -0.476 52.544 53.050 -0.049 0.000 0.774 122 N CB 2.233 40.739 38.487 0.033 0.000 1.548 122 N HN 0.615 nan 8.380 nan 0.000 0.473 123 C N -0.842 118.733 119.300 0.458 0.000 3.239 123 C HA 0.658 5.118 4.460 0.000 0.000 0.329 123 C C -1.340 173.907 174.990 0.427 0.000 1.252 123 C CA -1.000 58.296 59.018 0.464 0.000 1.323 123 C CB -0.063 27.919 27.740 0.403 0.000 1.663 123 C HN 0.755 nan 8.230 nan 0.000 0.487 124 I N 2.333 123.087 120.570 0.306 0.000 2.362 124 I HA 0.443 4.613 4.170 0.000 0.000 0.289 124 I C -0.508 175.600 176.117 -0.016 0.000 0.994 124 I CA -0.493 60.855 61.300 0.079 0.000 1.158 124 I CB 1.478 39.440 38.000 -0.063 0.000 1.315 124 I HN 0.562 nan 8.210 nan 0.000 0.451 125 L N 6.678 127.878 121.223 -0.039 0.000 2.272 125 L HA 0.421 4.761 4.340 0.000 0.000 0.289 125 L C -0.115 176.708 176.870 -0.077 0.000 1.032 125 L CA -0.413 54.364 54.840 -0.105 0.000 0.810 125 L CB 1.294 43.310 42.059 -0.071 0.000 1.205 125 L HN 0.593 nan 8.230 nan 0.000 0.422 126 Q N 2.922 122.665 119.800 -0.095 0.000 2.303 126 Q HA 0.532 4.872 4.340 0.000 0.000 0.257 126 Q C -0.266 175.714 176.000 -0.033 0.000 0.941 126 Q CA -0.652 55.111 55.803 -0.067 0.000 0.931 126 Q CB 1.728 30.419 28.738 -0.080 0.000 1.215 126 Q HN 0.757 nan 8.270 nan 0.000 0.437 127 A N 3.252 126.069 122.820 -0.004 0.000 2.498 127 A HA 0.479 4.799 4.320 0.000 0.000 0.239 127 A C 0.430 178.087 177.584 0.121 0.000 1.068 127 A CA 0.586 52.646 52.037 0.039 0.000 0.766 127 A CB 0.303 19.328 19.000 0.041 0.000 1.003 127 A HN 0.897 nan 8.150 nan 0.000 0.497 128 G N -0.444 108.406 108.800 0.083 0.000 2.828 128 G HA2 0.623 4.583 3.960 0.000 0.000 0.244 128 G HA3 0.623 4.583 3.960 0.000 0.000 0.244 128 G C -0.254 174.556 174.900 -0.150 0.000 1.365 128 G CA 0.080 45.211 45.100 0.052 0.000 1.041 128 G HN 1.583 nan 8.290 nan 0.000 0.560 129 V N -1.849 117.810 119.914 -0.426 0.000 2.815 129 V HA 0.521 4.641 4.120 0.000 0.000 0.314 129 V C 0.564 176.438 176.094 -0.367 0.000 1.064 129 V CA -0.856 61.121 62.300 -0.539 0.000 0.952 129 V CB 1.866 33.114 31.823 -0.959 0.000 1.020 129 V HN 0.598 nan 8.190 nan 0.000 0.439 130 L N 2.505 123.563 121.223 -0.275 0.000 2.653 130 L HA 0.434 4.774 4.340 0.000 0.000 0.232 130 L C -0.029 176.910 176.870 0.116 0.000 1.169 130 L CA 0.502 55.329 54.840 -0.023 0.000 0.951 130 L CB -0.660 41.469 42.059 0.117 0.000 1.181 130 L HN 0.841 nan 8.230 nan 0.000 0.460 131 F N 0.000 119.908 119.950 -0.071 0.000 2.286 131 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 131 F CA 0.000 57.966 58.000 -0.056 0.000 1.383 131 F CB 0.000 38.976 39.000 -0.041 0.000 1.145 131 F HN 0.000 nan 8.300 nan 0.000 0.574