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 1o1p_1_D DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHADKLHVDP DATA SEQUENCE ENFRLLGKVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 0.000 176.306 176.300 0.011 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.030 0.000 1.302 2 H N 2.855 121.897 119.070 -0.045 0.000 2.467 2 H HA 0.789 5.351 4.556 0.010 0.000 0.326 2 H C -1.989 173.311 175.328 -0.048 0.000 1.094 2 H CA -0.325 55.697 56.048 -0.044 0.000 1.253 2 H CB 1.261 31.003 29.762 -0.035 0.000 1.439 2 H HN 0.766 nan 8.280 nan 0.000 0.479 3 L N 2.787 123.757 121.223 -0.421 0.000 2.323 3 L HA 0.282 4.628 4.340 0.010 0.000 0.265 3 L C 0.848 177.518 176.870 -0.332 0.000 1.012 3 L CA -1.097 53.591 54.840 -0.253 0.000 0.820 3 L CB 2.052 43.985 42.059 -0.209 0.000 1.334 3 L HN 0.653 nan 8.230 nan 0.000 0.427 4 T N -2.391 112.100 114.554 -0.105 0.000 2.856 4 T HA 0.137 4.493 4.350 0.010 0.000 0.306 4 T C -1.961 172.679 174.700 -0.100 0.000 1.062 4 T CA -1.140 60.930 62.100 -0.050 0.000 1.083 4 T CB 0.645 69.510 68.868 -0.005 0.000 0.984 4 T HN 0.369 nan 8.240 nan 0.000 0.542 5 P HA -0.089 nan 4.420 nan 0.000 0.215 5 P C 1.316 178.581 177.300 -0.059 0.000 1.157 5 P CA 1.179 64.240 63.100 -0.064 0.000 0.874 5 P CB 0.001 31.682 31.700 -0.031 0.000 0.790 6 E N -0.239 119.935 120.200 -0.042 0.000 2.110 6 E HA -0.189 4.167 4.350 0.010 0.000 0.193 6 E C 1.962 178.532 176.600 -0.050 0.000 0.988 6 E CA 1.199 57.576 56.400 -0.037 0.000 0.804 6 E CB -0.587 29.097 29.700 -0.025 0.000 0.745 6 E HN 0.443 nan 8.360 nan 0.000 0.458 7 E N 0.640 120.800 120.200 -0.066 0.000 2.028 7 E HA -0.134 4.222 4.350 0.010 0.000 0.191 7 E C 2.001 178.531 176.600 -0.117 0.000 0.988 7 E CA 0.757 57.105 56.400 -0.086 0.000 0.799 7 E CB -0.036 29.609 29.700 -0.092 0.000 0.755 7 E HN 0.075 nan 8.360 nan 0.000 0.447 8 K N 0.586 120.906 120.400 -0.133 0.000 2.032 8 K HA -0.172 4.154 4.320 0.010 0.000 0.209 8 K C 2.452 178.992 176.600 -0.100 0.000 1.048 8 K CA 1.270 57.471 56.287 -0.143 0.000 0.927 8 K CB -0.213 32.196 32.500 -0.152 0.000 0.712 8 K HN -0.036 nan 8.250 nan 0.000 0.441 9 S N 0.083 115.741 115.700 -0.071 0.000 2.370 9 S HA -0.176 4.300 4.470 0.010 0.000 0.226 9 S C 1.932 176.521 174.600 -0.019 0.000 1.033 9 S CA 1.385 59.562 58.200 -0.039 0.000 1.011 9 S CB -0.214 62.968 63.200 -0.030 0.000 0.852 9 S HN 0.440 nan 8.310 nan 0.000 0.457 10 A N 0.524 123.329 122.820 -0.025 0.000 1.908 10 A HA -0.041 4.285 4.320 0.010 0.000 0.218 10 A C 2.328 179.951 177.584 0.065 0.000 1.181 10 A CA 1.883 53.928 52.037 0.012 0.000 0.627 10 A CB -0.943 18.055 19.000 -0.003 0.000 0.818 10 A HN 0.453 nan 8.150 nan 0.000 0.445 11 V N 0.306 120.192 119.914 -0.047 0.000 2.323 11 V HA -0.200 3.926 4.120 0.010 0.000 0.244 11 V C 3.031 179.178 176.094 0.089 0.000 1.041 11 V CA 2.414 64.630 62.300 -0.141 0.000 1.025 11 V CB -1.160 30.389 31.823 -0.457 0.000 0.656 11 V HN 0.850 nan 8.190 nan 0.000 0.451 12 T N -1.223 113.349 114.554 0.029 0.000 2.857 12 T HA -0.059 4.297 4.350 0.010 0.000 0.266 12 T C 1.947 176.734 174.700 0.144 0.000 1.048 12 T CA 1.320 63.475 62.100 0.092 0.000 1.139 12 T CB -0.418 68.459 68.868 0.015 0.000 0.874 12 T HN 0.412 nan 8.240 nan 0.000 0.455 13 A N 1.519 124.395 122.820 0.093 0.000 1.908 13 A HA 0.093 4.419 4.320 0.010 0.000 0.218 13 A C 2.330 179.962 177.584 0.081 0.000 1.181 13 A CA 1.643 53.724 52.037 0.073 0.000 0.627 13 A CB -0.981 18.042 19.000 0.038 0.000 0.818 13 A HN 0.473 nan 8.150 nan 0.000 0.445 14 L N -1.517 119.779 121.223 0.122 0.000 2.093 14 L HA -0.071 4.275 4.340 0.010 0.000 0.208 14 L C 2.229 179.162 176.870 0.104 0.000 1.085 14 L CA 1.499 56.344 54.840 0.009 0.000 0.755 14 L CB -0.441 41.655 42.059 0.063 0.000 0.904 14 L HN 0.689 nan 8.230 nan 0.000 0.435 15 W N 0.105 121.477 121.300 0.120 0.000 2.465 15 W HA -0.077 4.589 4.660 0.009 0.000 0.268 15 W C 1.853 178.435 176.519 0.104 0.000 1.242 15 W CA 0.977 58.417 57.345 0.158 0.000 1.248 15 W CB -0.180 29.403 29.460 0.204 0.000 1.118 15 W HN 0.377 nan 8.180 nan 0.000 0.587 16 G N 0.803 109.704 108.800 0.169 0.000 2.470 16 G HA2 -0.280 3.686 3.960 0.010 0.000 0.220 16 G HA3 -0.280 3.686 3.960 0.010 0.000 0.220 16 G C 1.397 176.302 174.900 0.009 0.000 1.121 16 G CA 0.716 45.862 45.100 0.076 0.000 0.766 16 G HN 0.256 nan 8.290 nan 0.000 0.553 17 K N -0.466 119.938 120.400 0.008 0.000 2.367 17 K HA 0.244 4.570 4.320 0.010 0.000 0.194 17 K C 0.185 176.828 176.600 0.072 0.000 1.027 17 K CA -0.261 56.074 56.287 0.079 0.000 1.075 17 K CB 1.160 33.764 32.500 0.174 0.000 0.845 17 K HN 0.094 nan 8.250 nan 0.000 0.529 18 V N 3.306 123.132 119.914 -0.145 0.000 2.439 18 V HA 0.002 4.128 4.120 0.010 0.000 0.271 18 V C 0.004 175.869 176.094 -0.382 0.000 1.040 18 V CA -0.664 61.414 62.300 -0.371 0.000 1.002 18 V CB 0.388 31.639 31.823 -0.954 0.000 1.000 18 V HN 0.254 nan 8.190 nan 0.000 0.477 19 N N 5.306 123.834 118.700 -0.287 0.000 2.402 19 N HA 0.075 4.821 4.740 0.010 0.000 0.259 19 N C 0.796 176.168 175.510 -0.229 0.000 1.167 19 N CA 0.123 53.047 53.050 -0.210 0.000 0.949 19 N CB 1.417 39.815 38.487 -0.148 0.000 1.212 19 N HN 0.362 nan 8.380 nan 0.000 0.493 20 V N 2.964 122.764 119.914 -0.190 0.000 2.392 20 V HA -0.243 3.883 4.120 0.010 0.000 0.249 20 V C 1.336 177.387 176.094 -0.071 0.000 1.059 20 V CA 1.757 63.986 62.300 -0.119 0.000 1.051 20 V CB -0.362 31.473 31.823 0.019 0.000 0.658 20 V HN 0.617 nan 8.190 nan 0.000 0.455 21 D N -0.430 119.933 120.400 -0.061 0.000 2.084 21 D HA -0.186 4.460 4.640 0.010 0.000 0.194 21 D C 2.178 178.439 176.300 -0.066 0.000 0.990 21 D CA 1.497 55.471 54.000 -0.044 0.000 0.826 21 D CB -0.247 40.533 40.800 -0.034 0.000 0.971 21 D HN 0.535 nan 8.370 nan 0.000 0.453 22 E N 0.438 120.579 120.200 -0.097 0.000 2.051 22 E HA -0.128 4.228 4.350 0.010 0.000 0.192 22 E C 2.078 178.596 176.600 -0.136 0.000 0.991 22 E CA 0.768 57.102 56.400 -0.110 0.000 0.799 22 E CB 0.193 29.815 29.700 -0.131 0.000 0.748 22 E HN 0.021 nan 8.360 nan 0.000 0.449 23 V N 0.392 120.190 119.914 -0.193 0.000 2.548 23 V HA -0.122 4.004 4.120 0.010 0.000 0.249 23 V C 2.341 178.367 176.094 -0.114 0.000 1.055 23 V CA 1.628 63.808 62.300 -0.200 0.000 1.065 23 V CB -0.563 31.088 31.823 -0.287 0.000 0.681 23 V HN 0.435 nan 8.190 nan 0.000 0.462 24 G N 0.377 109.129 108.800 -0.081 0.000 2.421 24 G HA2 -0.152 3.814 3.960 0.010 0.000 0.216 24 G HA3 -0.152 3.814 3.960 0.010 0.000 0.216 24 G C 1.660 176.537 174.900 -0.039 0.000 1.171 24 G CA 0.920 45.996 45.100 -0.040 0.000 0.775 24 G HN 0.554 nan 8.290 nan 0.000 0.543 25 G N 0.617 109.393 108.800 -0.039 0.000 2.440 25 G HA2 -0.213 3.753 3.960 0.010 0.000 0.218 25 G HA3 -0.213 3.753 3.960 0.010 0.000 0.218 25 G C 1.614 176.492 174.900 -0.037 0.000 1.154 25 G CA 1.420 46.502 45.100 -0.030 0.000 0.767 25 G HN 0.517 nan 8.290 nan 0.000 0.552 26 E N 0.730 120.900 120.200 -0.050 0.000 2.077 26 E HA 0.042 4.398 4.350 0.010 0.000 0.193 26 E C 2.703 179.273 176.600 -0.050 0.000 0.989 26 E CA 1.477 57.847 56.400 -0.049 0.000 0.800 26 E CB -0.479 29.189 29.700 -0.054 0.000 0.746 26 E HN 0.298 nan 8.360 nan 0.000 0.452 27 A N 0.402 123.189 122.820 -0.054 0.000 1.877 27 A HA -0.127 4.199 4.320 0.010 0.000 0.216 27 A C 2.188 179.756 177.584 -0.027 0.000 1.186 27 A CA 1.501 53.511 52.037 -0.046 0.000 0.620 27 A CB -0.809 18.155 19.000 -0.060 0.000 0.822 27 A HN 0.390 nan 8.150 nan 0.000 0.443 28 L N 0.084 121.293 121.223 -0.023 0.000 2.056 28 L HA 0.026 4.372 4.340 0.010 0.000 0.207 28 L C 2.402 179.253 176.870 -0.032 0.000 1.078 28 L CA 2.234 57.066 54.840 -0.014 0.000 0.749 28 L CB -1.085 40.963 42.059 -0.018 0.000 0.901 28 L HN 0.304 nan 8.230 nan 0.000 0.433 29 G N -0.747 108.031 108.800 -0.037 0.000 2.446 29 G HA2 -0.267 3.699 3.960 0.010 0.000 0.217 29 G HA3 -0.267 3.699 3.960 0.010 0.000 0.217 29 G C 1.753 176.622 174.900 -0.052 0.000 1.168 29 G CA 0.777 45.852 45.100 -0.042 0.000 0.771 29 G HN 0.390 nan 8.290 nan 0.000 0.551 30 R N -0.547 119.918 120.500 -0.057 0.000 2.115 30 R HA 0.033 4.379 4.340 0.010 0.000 0.230 30 R C 2.479 178.730 176.300 -0.081 0.000 1.111 30 R CA 0.937 56.988 56.100 -0.082 0.000 0.976 30 R CB -0.471 29.777 30.300 -0.085 0.000 0.870 30 R HN 0.382 nan 8.270 nan 0.000 0.445 31 L N 1.199 122.409 121.223 -0.021 0.000 2.042 31 L HA -0.168 4.178 4.340 0.010 0.000 0.210 31 L C 1.906 178.764 176.870 -0.020 0.000 1.076 31 L CA 1.720 56.584 54.840 0.039 0.000 0.749 31 L CB -0.276 41.828 42.059 0.075 0.000 0.893 31 L HN 0.129 nan 8.230 nan 0.000 0.432 32 L N -1.840 119.365 121.223 -0.029 0.000 2.141 32 L HA -0.151 4.195 4.340 0.010 0.000 0.209 32 L C 2.342 179.162 176.870 -0.084 0.000 1.094 32 L CA 0.736 55.556 54.840 -0.033 0.000 0.763 32 L CB -0.568 41.484 42.059 -0.013 0.000 0.908 32 L HN 0.148 nan 8.230 nan 0.000 0.437 33 V N -0.952 118.897 119.914 -0.108 0.000 2.346 33 V HA -0.163 3.963 4.120 0.010 0.000 0.244 33 V C 2.288 178.249 176.094 -0.221 0.000 1.037 33 V CA 1.180 63.401 62.300 -0.131 0.000 1.029 33 V CB 0.104 31.857 31.823 -0.116 0.000 0.663 33 V HN 0.167 nan 8.190 nan 0.000 0.454 34 V N -1.567 118.140 119.914 -0.344 0.000 2.591 34 V HA -0.062 4.064 4.120 0.010 0.000 0.249 34 V C 0.665 176.228 176.094 -0.885 0.000 1.053 34 V CA 1.159 63.085 62.300 -0.624 0.000 1.068 34 V CB -0.486 30.853 31.823 -0.806 0.000 0.689 34 V HN 0.610 nan 8.190 nan 0.000 0.462 35 Y N -0.640 119.418 120.300 -0.403 0.000 2.658 35 Y HA 0.410 4.965 4.550 0.010 0.000 0.362 35 Y C -2.064 173.320 175.900 -0.860 0.000 1.017 35 Y CA -2.914 54.625 58.100 -0.936 0.000 1.134 35 Y CB 0.446 38.290 38.460 -1.026 0.000 1.144 35 Y HN 0.185 nan 8.280 nan 0.000 0.655 36 P HA -0.133 nan 4.420 nan 0.000 0.225 36 P C 1.101 178.395 177.300 -0.009 0.000 1.148 36 P CA 1.210 64.242 63.100 -0.115 0.000 0.779 36 P CB -0.101 31.602 31.700 0.004 0.000 0.780 37 W N 0.027 121.376 121.300 0.083 0.000 2.611 37 W HA -0.061 4.604 4.660 0.009 0.000 0.251 37 W C 1.309 177.848 176.519 0.033 0.000 1.265 37 W CA 1.307 58.672 57.345 0.034 0.000 1.295 37 W CB -2.397 27.078 29.460 0.024 0.000 1.129 37 W HN -0.070 nan 8.180 nan 0.000 0.630 38 T N -1.792 112.710 114.554 -0.087 0.000 3.085 38 T HA -0.106 4.250 4.350 0.010 0.000 0.263 38 T C 1.461 176.277 174.700 0.194 0.000 1.127 38 T CA 1.147 63.311 62.100 0.107 0.000 1.103 38 T CB -0.488 68.423 68.868 0.071 0.000 0.921 38 T HN 0.445 nan 8.240 nan 0.000 0.510 39 Q N 1.212 121.078 119.800 0.110 0.000 2.437 39 Q HA -0.060 4.286 4.340 0.010 0.000 0.210 39 Q C 2.442 178.427 176.000 -0.025 0.000 0.972 39 Q CA 0.857 56.740 55.803 0.134 0.000 0.903 39 Q CB -0.366 28.422 28.738 0.082 0.000 0.967 39 Q HN 0.743 nan 8.270 nan 0.000 0.486 40 R N -0.003 120.382 120.500 -0.193 0.000 2.249 40 R HA -0.127 4.219 4.340 0.010 0.000 0.230 40 R C 0.703 176.625 176.300 -0.631 0.000 1.121 40 R CA 1.233 57.085 56.100 -0.413 0.000 0.997 40 R CB -0.242 29.742 30.300 -0.526 0.000 0.867 40 R HN 0.185 nan 8.270 nan 0.000 0.465 41 F N -0.610 119.101 119.950 -0.399 0.000 2.727 41 F HA 0.275 4.807 4.527 0.008 0.000 0.302 41 F C 0.252 175.470 175.800 -0.970 0.000 1.097 41 F CA -0.161 57.397 58.000 -0.737 0.000 1.330 41 F CB 0.465 38.828 39.000 -1.063 0.000 1.084 41 F HN -0.105 nan 8.300 nan 0.000 0.578 42 F N -0.644 119.199 119.950 -0.179 0.000 2.810 42 F HA 0.253 4.785 4.527 0.008 0.000 0.353 42 F C 1.419 177.113 175.800 -0.177 0.000 1.227 42 F CA -0.897 56.824 58.000 -0.465 0.000 1.210 42 F CB -0.352 38.185 39.000 -0.773 0.000 1.039 42 F HN -0.144 nan 8.300 nan 0.000 0.509 43 E N 0.178 120.396 120.200 0.031 0.000 2.171 43 E HA -0.197 4.159 4.350 0.010 0.000 0.197 43 E C 2.042 178.728 176.600 0.143 0.000 0.997 43 E CA 1.718 58.159 56.400 0.068 0.000 0.810 43 E CB -0.158 29.552 29.700 0.017 0.000 0.738 43 E HN 0.409 nan 8.360 nan 0.000 0.467 44 S N -0.299 115.524 115.700 0.204 0.000 2.650 44 S HA 0.020 4.496 4.470 0.010 0.000 0.219 44 S C 1.300 176.138 174.600 0.396 0.000 0.960 44 S CA -0.145 58.206 58.200 0.253 0.000 0.925 44 S CB -0.237 63.103 63.200 0.233 0.000 0.775 44 S HN 0.006 nan 8.310 nan 0.000 0.525 45 F N 2.375 122.381 119.950 0.093 0.000 2.664 45 F HA 0.438 4.969 4.527 0.007 0.000 0.296 45 F C 1.867 177.689 175.800 0.038 0.000 1.125 45 F CA -0.225 57.814 58.000 0.064 0.000 1.444 45 F CB -0.215 38.823 39.000 0.064 0.000 1.114 45 F HN 0.523 nan 8.300 nan 0.000 0.576 46 G N -0.112 108.817 108.800 0.214 0.000 2.418 46 G HA2 -0.209 3.757 3.960 0.010 0.000 0.206 46 G HA3 -0.209 3.757 3.960 0.010 0.000 0.206 46 G C -0.995 173.966 174.900 0.102 0.000 1.202 46 G CA -0.481 44.689 45.100 0.116 0.000 1.061 46 G HN 0.069 nan 8.290 nan 0.000 0.563 47 D N 1.229 121.670 120.400 0.069 0.000 2.363 47 D HA 0.416 5.062 4.640 0.010 0.000 0.263 47 D C 1.201 177.535 176.300 0.056 0.000 1.258 47 D CA 0.301 54.332 54.000 0.051 0.000 0.907 47 D CB -0.030 40.789 40.800 0.032 0.000 1.107 47 D HN 0.477 nan 8.370 nan 0.000 0.495 48 L N 2.872 124.128 121.223 0.055 0.000 3.267 48 L HA 0.088 4.434 4.340 0.010 0.000 0.289 48 L C 1.784 178.672 176.870 0.029 0.000 1.260 48 L CA -0.178 54.690 54.840 0.048 0.000 1.034 48 L CB 0.221 42.320 42.059 0.067 0.000 1.413 48 L HN 0.312 nan 8.230 nan 0.000 0.594 49 S N -1.329 114.385 115.700 0.024 0.000 2.428 49 S HA -0.015 4.461 4.470 0.010 0.000 0.230 49 S C 1.041 175.645 174.600 0.008 0.000 1.014 49 S CA 0.770 58.980 58.200 0.017 0.000 0.957 49 S CB -0.345 62.865 63.200 0.016 0.000 0.784 49 S HN 0.484 nan 8.310 nan 0.000 0.499 50 T N -2.868 111.687 114.554 0.003 0.000 2.896 50 T HA 0.579 4.935 4.350 0.010 0.000 0.297 50 T C -2.792 171.900 174.700 -0.013 0.000 1.108 50 T CA -1.860 60.237 62.100 -0.006 0.000 1.004 50 T CB 1.656 70.521 68.868 -0.006 0.000 1.159 50 T HN -0.238 nan 8.240 nan 0.000 0.499 51 P HA -0.085 nan 4.420 nan 0.000 0.216 51 P C 0.983 178.267 177.300 -0.026 0.000 1.153 51 P CA 1.112 64.192 63.100 -0.033 0.000 0.858 51 P CB 0.053 31.728 31.700 -0.042 0.000 0.789 52 D N -1.074 119.314 120.400 -0.020 0.000 2.144 52 D HA -0.076 4.570 4.640 0.010 0.000 0.200 52 D C 2.003 178.297 176.300 -0.011 0.000 0.978 52 D CA 1.424 55.414 54.000 -0.016 0.000 0.833 52 D CB -0.619 40.172 40.800 -0.014 0.000 0.961 52 D HN 0.047 nan 8.370 nan 0.000 0.470 53 A N 0.668 123.484 122.820 -0.006 0.000 1.902 53 A HA -0.128 4.198 4.320 0.010 0.000 0.217 53 A C 2.540 180.127 177.584 0.005 0.000 1.181 53 A CA 1.175 53.213 52.037 0.002 0.000 0.623 53 A CB -0.718 18.287 19.000 0.008 0.000 0.818 53 A HN 0.133 nan 8.150 nan 0.000 0.443 54 V N 0.068 119.983 119.914 0.002 0.000 2.261 54 V HA -0.289 3.837 4.120 0.010 0.000 0.246 54 V C 2.647 178.738 176.094 -0.005 0.000 1.047 54 V CA 2.056 64.358 62.300 0.003 0.000 1.015 54 V CB -0.696 31.122 31.823 -0.009 0.000 0.642 54 V HN 0.508 nan 8.190 nan 0.000 0.446 55 M N 0.503 120.093 119.600 -0.016 0.000 2.296 55 M HA -0.005 4.481 4.480 0.010 0.000 0.265 55 M C 2.043 178.333 176.300 -0.016 0.000 1.064 55 M CA 1.758 57.046 55.300 -0.020 0.000 1.109 55 M CB -1.528 31.056 32.600 -0.027 0.000 1.396 55 M HN 0.449 nan 8.290 nan 0.000 0.430 56 G N -0.033 108.760 108.800 -0.013 0.000 3.042 56 G HA2 -0.063 3.903 3.960 0.010 0.000 0.212 56 G HA3 -0.063 3.903 3.960 0.010 0.000 0.212 56 G C 0.546 175.439 174.900 -0.013 0.000 1.166 56 G CA -0.269 44.824 45.100 -0.013 0.000 0.767 56 G HN 0.366 nan 8.290 nan 0.000 0.546 57 N N 1.577 120.273 118.700 -0.007 0.000 2.416 57 N HA 0.102 4.848 4.740 0.010 0.000 0.265 57 N C -1.197 174.295 175.510 -0.029 0.000 1.195 57 N CA -1.506 51.539 53.050 -0.007 0.000 0.943 57 N CB 2.082 40.583 38.487 0.023 0.000 1.115 57 N HN -0.015 nan 8.380 nan 0.000 0.481 58 P HA -0.125 nan 4.420 nan 0.000 0.218 58 P C 0.592 177.827 177.300 -0.109 0.000 1.149 58 P CA 1.339 64.401 63.100 -0.063 0.000 0.817 58 P CB 0.488 32.151 31.700 -0.061 0.000 0.785 59 K N -0.446 119.839 120.400 -0.191 0.000 2.155 59 K HA -0.014 4.312 4.320 0.010 0.000 0.203 59 K C 2.124 178.541 176.600 -0.305 0.000 1.052 59 K CA 0.731 56.765 56.287 -0.422 0.000 0.948 59 K CB -0.545 31.461 32.500 -0.823 0.000 0.728 59 K HN -0.029 nan 8.250 nan 0.000 0.448 60 V N 2.145 122.030 119.914 -0.049 0.000 2.295 60 V HA -0.263 3.863 4.120 0.010 0.000 0.246 60 V C 2.083 178.210 176.094 0.054 0.000 1.049 60 V CA 1.678 64.041 62.300 0.105 0.000 1.024 60 V CB -0.364 31.498 31.823 0.065 0.000 0.648 60 V HN 0.282 nan 8.190 nan 0.000 0.447 61 K N 0.352 120.753 120.400 0.003 0.000 2.032 61 K HA -0.193 4.133 4.320 0.010 0.000 0.209 61 K C 2.294 178.901 176.600 0.011 0.000 1.048 61 K CA 1.707 57.992 56.287 -0.003 0.000 0.927 61 K CB -0.500 31.988 32.500 -0.020 0.000 0.712 61 K HN 0.483 nan 8.250 nan 0.000 0.441 62 A N 0.908 123.731 122.820 0.004 0.000 1.930 62 A HA -0.198 4.128 4.320 0.010 0.000 0.217 62 A C 1.963 179.603 177.584 0.092 0.000 1.175 62 A CA 1.651 53.701 52.037 0.023 0.000 0.627 62 A CB -0.653 18.340 19.000 -0.012 0.000 0.815 62 A HN 0.339 nan 8.150 nan 0.000 0.443 63 H N -0.310 118.784 119.070 0.040 0.000 2.389 63 H HA 0.022 4.585 4.556 0.011 0.000 0.299 63 H C 2.194 177.583 175.328 0.102 0.000 1.081 63 H CA 1.556 57.682 56.048 0.130 0.000 1.345 63 H CB -0.529 29.400 29.762 0.279 0.000 1.393 63 H HN 0.342 nan 8.280 nan 0.000 0.520 64 G N 0.410 109.230 108.800 0.034 0.000 2.418 64 G HA2 -0.325 3.641 3.960 0.010 0.000 0.217 64 G HA3 -0.325 3.641 3.960 0.010 0.000 0.217 64 G C 1.711 176.593 174.900 -0.029 0.000 1.158 64 G CA 0.855 45.938 45.100 -0.029 0.000 0.771 64 G HN 0.466 nan 8.290 nan 0.000 0.545 65 K N 0.533 120.930 120.400 -0.005 0.000 2.063 65 K HA -0.102 4.224 4.320 0.010 0.000 0.208 65 K C 2.385 179.000 176.600 0.025 0.000 1.048 65 K CA 1.613 57.907 56.287 0.012 0.000 0.928 65 K CB -0.208 32.301 32.500 0.014 0.000 0.713 65 K HN 0.287 nan 8.250 nan 0.000 0.442 66 K N 0.200 120.599 120.400 -0.001 0.000 2.025 66 K HA -0.093 4.233 4.320 0.010 0.000 0.207 66 K C 1.955 178.559 176.600 0.007 0.000 1.049 66 K CA 1.347 57.641 56.287 0.011 0.000 0.933 66 K CB 0.044 32.553 32.500 0.015 0.000 0.714 66 K HN -0.000 nan 8.250 nan 0.000 0.438 67 V N 1.151 121.008 119.914 -0.094 0.000 2.261 67 V HA -0.241 3.885 4.120 0.010 0.000 0.246 67 V C 2.188 178.349 176.094 0.111 0.000 1.047 67 V CA 1.502 63.789 62.300 -0.021 0.000 1.015 67 V CB -0.331 31.434 31.823 -0.098 0.000 0.642 67 V HN 0.300 nan 8.190 nan 0.000 0.446 68 L N 0.752 122.039 121.223 0.106 0.000 2.291 68 L HA 0.079 4.426 4.340 0.010 0.000 0.214 68 L C 2.337 179.411 176.870 0.340 0.000 1.120 68 L CA 1.777 56.755 54.840 0.230 0.000 0.799 68 L CB -1.061 41.103 42.059 0.175 0.000 0.925 68 L HN 0.317 nan 8.230 nan 0.000 0.446 69 G N -1.104 107.830 108.800 0.223 0.000 2.440 69 G HA2 -0.282 3.684 3.960 0.010 0.000 0.218 69 G HA3 -0.282 3.684 3.960 0.010 0.000 0.218 69 G C 1.641 176.681 174.900 0.234 0.000 1.154 69 G CA 0.748 45.980 45.100 0.220 0.000 0.767 69 G HN 0.513 nan 8.290 nan 0.000 0.552 70 A N 0.254 123.210 122.820 0.227 0.000 1.930 70 A HA 0.131 4.457 4.320 0.010 0.000 0.217 70 A C 2.152 179.938 177.584 0.337 0.000 1.175 70 A CA 1.425 53.608 52.037 0.243 0.000 0.627 70 A CB -0.519 18.638 19.000 0.260 0.000 0.815 70 A HN 0.407 nan 8.150 nan 0.000 0.443 71 F N 0.777 120.850 119.950 0.205 0.000 2.095 71 F HA -0.182 4.350 4.527 0.009 0.000 0.298 71 F C 2.675 178.518 175.800 0.072 0.000 1.104 71 F CA 1.883 59.979 58.000 0.160 0.000 1.232 71 F CB -0.352 38.690 39.000 0.070 0.000 0.987 71 F HN 0.231 nan 8.300 nan 0.000 0.475 72 S N 0.102 116.002 115.700 0.333 0.000 2.374 72 S HA -0.244 4.232 4.470 0.010 0.000 0.227 72 S C 1.685 176.296 174.600 0.018 0.000 1.037 72 S CA 1.985 60.312 58.200 0.212 0.000 1.024 72 S CB -0.620 62.924 63.200 0.573 0.000 0.861 72 S HN 0.513 nan 8.310 nan 0.000 0.456 73 D N 0.437 120.879 120.400 0.070 0.000 2.218 73 D HA 0.010 4.656 4.640 0.010 0.000 0.204 73 D C 1.995 178.269 176.300 -0.043 0.000 0.976 73 D CA 1.111 55.123 54.000 0.020 0.000 0.853 73 D CB -0.860 39.949 40.800 0.014 0.000 0.939 73 D HN 0.521 nan 8.370 nan 0.000 0.481 74 G N 0.396 109.128 108.800 -0.112 0.000 2.408 74 G HA2 -0.162 3.804 3.960 0.010 0.000 0.217 74 G HA3 -0.162 3.804 3.960 0.010 0.000 0.217 74 G C 1.597 176.377 174.900 -0.201 0.000 1.150 74 G CA 0.068 45.080 45.100 -0.147 0.000 0.776 74 G HN 0.272 nan 8.290 nan 0.000 0.542 75 L N 0.659 121.663 121.223 -0.365 0.000 2.353 75 L HA 0.008 4.354 4.340 0.010 0.000 0.220 75 L C 3.004 179.700 176.870 -0.290 0.000 1.133 75 L CA 0.659 55.257 54.840 -0.405 0.000 0.798 75 L CB -0.167 41.543 42.059 -0.582 0.000 0.922 75 L HN 0.311 nan 8.230 nan 0.000 0.445 76 A N -1.475 121.179 122.820 -0.276 0.000 2.238 76 A HA -0.031 4.295 4.320 0.010 0.000 0.208 76 A C 0.512 177.673 177.584 -0.706 0.000 1.177 76 A CA 0.425 52.212 52.037 -0.417 0.000 0.804 76 A CB -0.535 18.216 19.000 -0.415 0.000 0.823 76 A HN 0.520 nan 8.150 nan 0.000 0.482 77 H N -1.414 117.556 119.070 -0.167 0.000 2.790 77 H HA 0.260 4.822 4.556 0.010 0.000 0.232 77 H C 0.618 175.859 175.328 -0.144 0.000 1.313 77 H CA -0.599 55.358 56.048 -0.151 0.000 1.011 77 H CB 0.455 30.109 29.762 -0.179 0.000 2.105 77 H HN 0.141 nan 8.280 nan 0.000 0.580 78 L N 0.616 121.778 121.223 -0.101 0.000 2.261 78 L HA -0.139 4.207 4.340 0.010 0.000 0.216 78 L C 0.983 177.812 176.870 -0.068 0.000 1.114 78 L CA 1.566 56.340 54.840 -0.109 0.000 0.777 78 L CB -0.384 41.579 42.059 -0.160 0.000 0.910 78 L HN 0.453 nan 8.230 nan 0.000 0.440 79 D N -1.168 119.203 120.400 -0.047 0.000 2.348 79 D HA -0.056 4.590 4.640 0.010 0.000 0.216 79 D C 0.838 177.130 176.300 -0.014 0.000 0.970 79 D CA 0.586 54.571 54.000 -0.025 0.000 0.889 79 D CB -0.005 40.785 40.800 -0.017 0.000 0.912 79 D HN 0.157 nan 8.370 nan 0.000 0.524 80 N N 0.025 118.717 118.700 -0.014 0.000 2.666 80 N HA 0.088 4.835 4.740 0.010 0.000 0.253 80 N C 0.649 176.136 175.510 -0.038 0.000 1.621 80 N CA -0.057 52.975 53.050 -0.029 0.000 0.785 80 N CB -0.078 38.388 38.487 -0.035 0.000 1.332 80 N HN -0.056 nan 8.380 nan 0.000 0.514 81 L N 0.315 121.529 121.223 -0.015 0.000 2.079 81 L HA -0.123 4.223 4.340 0.010 0.000 0.210 81 L C 2.156 179.068 176.870 0.071 0.000 1.081 81 L CA 1.185 56.058 54.840 0.055 0.000 0.752 81 L CB -0.055 42.037 42.059 0.054 0.000 0.896 81 L HN 0.301 nan 8.230 nan 0.000 0.433 82 K N -0.113 120.270 120.400 -0.028 0.000 2.026 82 K HA -0.138 4.188 4.320 0.010 0.000 0.208 82 K C 2.114 178.694 176.600 -0.033 0.000 1.048 82 K CA 1.406 57.650 56.287 -0.073 0.000 0.929 82 K CB -0.459 31.885 32.500 -0.260 0.000 0.713 82 K HN 0.394 nan 8.250 nan 0.000 0.439 83 G N 0.116 108.877 108.800 -0.065 0.000 2.422 83 G HA2 -0.217 3.749 3.960 0.010 0.000 0.218 83 G HA3 -0.217 3.749 3.960 0.010 0.000 0.218 83 G C 1.424 176.242 174.900 -0.136 0.000 1.146 83 G CA 1.231 46.285 45.100 -0.077 0.000 0.769 83 G HN 0.243 nan 8.290 nan 0.000 0.547 84 T N 0.506 114.933 114.554 -0.211 0.000 2.867 84 T HA -0.017 4.339 4.350 0.010 0.000 0.268 84 T C 1.478 175.890 174.700 -0.480 0.000 1.057 84 T CA 0.722 62.564 62.100 -0.430 0.000 1.136 84 T CB -0.203 68.303 68.868 -0.603 0.000 0.874 84 T HN 0.236 nan 8.240 nan 0.000 0.466 85 F N 0.349 120.238 119.950 -0.101 0.000 2.653 85 F HA 0.548 5.080 4.527 0.009 0.000 0.304 85 F C 1.969 177.743 175.800 -0.043 0.000 1.092 85 F CA -0.906 57.044 58.000 -0.084 0.000 1.279 85 F CB -0.346 38.583 39.000 -0.119 0.000 1.044 85 F HN 0.063 nan 8.300 nan 0.000 0.564 86 A N -0.114 122.761 122.820 0.092 0.000 1.883 86 A HA -0.191 4.135 4.320 0.010 0.000 0.217 86 A C 2.301 179.930 177.584 0.075 0.000 1.186 86 A CA 2.582 54.674 52.037 0.093 0.000 0.624 86 A CB -1.093 17.945 19.000 0.062 0.000 0.822 86 A HN 0.294 nan 8.150 nan 0.000 0.444 87 T N 0.383 114.965 114.554 0.047 0.000 2.708 87 T HA -0.064 4.292 4.350 0.010 0.000 0.266 87 T C 1.803 176.549 174.700 0.078 0.000 1.037 87 T CA 1.440 63.564 62.100 0.041 0.000 1.146 87 T CB -0.371 68.506 68.868 0.014 0.000 0.865 87 T HN 0.358 nan 8.240 nan 0.000 0.435 88 L N 0.845 122.147 121.223 0.132 0.000 2.131 88 L HA -0.084 4.262 4.340 0.010 0.000 0.210 88 L C 2.856 179.884 176.870 0.264 0.000 1.092 88 L CA 0.823 55.800 54.840 0.227 0.000 0.759 88 L CB -0.546 41.691 42.059 0.295 0.000 0.903 88 L HN 0.283 nan 8.230 nan 0.000 0.435 89 S N -0.221 115.575 115.700 0.160 0.000 2.356 89 S HA -0.215 4.261 4.470 0.010 0.000 0.223 89 S C 1.879 176.502 174.600 0.039 0.000 1.032 89 S CA 1.419 59.696 58.200 0.128 0.000 1.005 89 S CB -0.078 63.197 63.200 0.125 0.000 0.867 89 S HN 0.413 nan 8.310 nan 0.000 0.449 90 E N 0.229 120.431 120.200 0.004 0.000 2.085 90 E HA -0.172 4.184 4.350 0.010 0.000 0.194 90 E C 2.113 178.662 176.600 -0.085 0.000 0.994 90 E CA 1.354 57.711 56.400 -0.072 0.000 0.801 90 E CB -0.336 29.344 29.700 -0.033 0.000 0.743 90 E HN 0.438 nan 8.360 nan 0.000 0.453 91 L N 0.659 121.873 121.223 -0.014 0.000 2.012 91 L HA -0.210 4.136 4.340 0.010 0.000 0.210 91 L C 1.974 178.771 176.870 -0.121 0.000 1.073 91 L CA 2.039 56.840 54.840 -0.064 0.000 0.748 91 L CB -0.459 41.577 42.059 -0.037 0.000 0.891 91 L HN 0.097 nan 8.230 nan 0.000 0.431 92 H N -1.004 118.038 119.070 -0.046 0.000 2.428 92 H HA 0.123 4.686 4.556 0.013 0.000 0.296 92 H C 2.088 177.327 175.328 -0.148 0.000 1.062 92 H CA 1.243 57.302 56.048 0.019 0.000 1.350 92 H CB -0.145 29.806 29.762 0.316 0.000 1.403 92 H HN 0.517 nan 8.280 nan 0.000 0.533 93 A N 0.347 122.946 122.820 -0.369 0.000 1.855 93 A HA -0.102 4.224 4.320 0.010 0.000 0.213 93 A C 1.614 178.994 177.584 -0.341 0.000 1.195 93 A CA 1.718 53.279 52.037 -0.793 0.000 0.610 93 A CB -0.049 18.176 19.000 -1.291 0.000 0.837 93 A HN 0.259 nan 8.150 nan 0.000 0.444 94 D N -0.955 119.272 120.400 -0.287 0.000 2.240 94 D HA 0.022 4.668 4.640 0.010 0.000 0.206 94 D C 1.792 177.880 176.300 -0.354 0.000 0.963 94 D CA 0.803 54.688 54.000 -0.191 0.000 0.863 94 D CB 0.077 40.809 40.800 -0.113 0.000 0.973 94 D HN 0.209 nan 8.370 nan 0.000 0.501 95 K N 0.058 120.224 120.400 -0.390 0.000 2.240 95 K HA 0.241 4.567 4.320 0.010 0.000 0.202 95 K C 2.160 178.437 176.600 -0.539 0.000 1.053 95 K CA 0.130 56.187 56.287 -0.384 0.000 0.973 95 K CB 0.059 32.446 32.500 -0.188 0.000 0.924 95 K HN 0.140 nan 8.250 nan 0.000 0.477 96 L N 0.626 121.598 121.223 -0.419 0.000 2.341 96 L HA 0.061 4.407 4.340 0.010 0.000 0.214 96 L C -0.244 176.548 176.870 -0.129 0.000 1.115 96 L CA 0.199 54.891 54.840 -0.247 0.000 0.820 96 L CB -0.565 41.357 42.059 -0.228 0.000 0.944 96 L HN 0.332 nan 8.230 nan 0.000 0.452 97 H N -0.590 118.512 119.070 0.054 0.000 2.677 97 H HA -0.103 4.458 4.556 0.009 0.000 0.321 97 H C -0.404 175.038 175.328 0.189 0.000 1.171 97 H CA 0.093 56.213 56.048 0.120 0.000 1.139 97 H CB -2.049 27.782 29.762 0.116 0.000 1.515 97 H HN 0.061 nan 8.280 nan 0.000 0.423 98 V N 1.503 121.512 119.914 0.159 0.000 2.383 98 V HA 0.037 4.163 4.120 0.010 0.000 0.275 98 V C 0.988 177.068 176.094 -0.022 0.000 1.036 98 V CA -0.623 61.600 62.300 -0.129 0.000 0.889 98 V CB 1.840 33.423 31.823 -0.401 0.000 0.985 98 V HN 0.341 nan 8.190 nan 0.000 0.459 99 D N 7.811 128.199 120.400 -0.021 0.000 2.472 99 D HA 0.058 4.704 4.640 0.010 0.000 0.248 99 D C -1.469 174.555 176.300 -0.459 0.000 1.174 99 D CA -1.552 52.377 54.000 -0.119 0.000 0.883 99 D CB 1.711 42.524 40.800 0.021 0.000 1.149 99 D HN 0.238 nan 8.370 nan 0.000 0.488 100 P HA -0.139 nan 4.420 nan 0.000 0.223 100 P C 0.962 177.974 177.300 -0.480 0.000 1.144 100 P CA 0.739 63.389 63.100 -0.750 0.000 0.783 100 P CB 0.267 31.659 31.700 -0.514 0.000 0.771 101 E N 0.337 120.360 120.200 -0.296 0.000 2.209 101 E HA -0.197 4.159 4.350 0.010 0.000 0.196 101 E C 1.742 178.241 176.600 -0.168 0.000 0.993 101 E CA 1.252 57.559 56.400 -0.155 0.000 0.819 101 E CB -0.979 28.676 29.700 -0.074 0.000 0.745 101 E HN 0.162 nan 8.360 nan 0.000 0.477 102 N N -0.406 118.121 118.700 -0.288 0.000 2.223 102 N HA -0.141 4.605 4.740 0.010 0.000 0.185 102 N C 1.249 176.657 175.510 -0.171 0.000 1.016 102 N CA 1.056 53.964 53.050 -0.237 0.000 0.863 102 N CB -0.250 38.045 38.487 -0.321 0.000 0.983 102 N HN 0.253 nan 8.380 nan 0.000 0.429 103 F N 1.544 121.441 119.950 -0.089 0.000 2.234 103 F HA 0.010 4.542 4.527 0.008 0.000 0.299 103 F C 2.409 178.168 175.800 -0.069 0.000 1.087 103 F CA 0.613 58.554 58.000 -0.098 0.000 1.340 103 F CB -0.495 38.421 39.000 -0.141 0.000 1.031 103 F HN -0.052 nan 8.300 nan 0.000 0.500 104 R N -0.001 120.548 120.500 0.083 0.000 2.093 104 R HA -0.016 4.330 4.340 0.010 0.000 0.224 104 R C 2.213 178.508 176.300 -0.008 0.000 1.101 104 R CA 0.889 57.011 56.100 0.037 0.000 0.979 104 R CB -0.567 29.739 30.300 0.010 0.000 0.877 104 R HN 0.283 nan 8.270 nan 0.000 0.441 105 L N 0.550 121.732 121.223 -0.069 0.000 2.046 105 L HA -0.196 4.150 4.340 0.010 0.000 0.208 105 L C 2.392 179.244 176.870 -0.031 0.000 1.077 105 L CA 0.821 55.569 54.840 -0.155 0.000 0.747 105 L CB -0.485 41.393 42.059 -0.303 0.000 0.896 105 L HN 0.189 nan 8.230 nan 0.000 0.432 106 L N 0.398 121.631 121.223 0.017 0.000 2.083 106 L HA -0.073 4.273 4.340 0.010 0.000 0.209 106 L C 2.342 179.229 176.870 0.027 0.000 1.083 106 L CA 2.010 56.876 54.840 0.044 0.000 0.752 106 L CB -1.007 41.094 42.059 0.072 0.000 0.899 106 L HN 0.133 nan 8.230 nan 0.000 0.433 107 G N -0.736 108.089 108.800 0.041 0.000 2.440 107 G HA2 -0.284 3.682 3.960 0.010 0.000 0.218 107 G HA3 -0.284 3.682 3.960 0.010 0.000 0.218 107 G C 1.709 176.647 174.900 0.063 0.000 1.154 107 G CA 0.934 46.065 45.100 0.052 0.000 0.767 107 G HN 0.421 nan 8.290 nan 0.000 0.552 108 K N -0.243 120.194 120.400 0.062 0.000 2.057 108 K HA 0.036 4.362 4.320 0.010 0.000 0.206 108 K C 2.590 179.243 176.600 0.089 0.000 1.050 108 K CA 0.886 57.224 56.287 0.084 0.000 0.935 108 K CB -0.194 32.356 32.500 0.083 0.000 0.715 108 K HN 0.206 nan 8.250 nan 0.000 0.439 109 V N 1.588 121.556 119.914 0.089 0.000 2.358 109 V HA -0.216 3.910 4.120 0.010 0.000 0.246 109 V C 2.131 178.228 176.094 0.005 0.000 1.047 109 V CA 1.251 63.589 62.300 0.064 0.000 1.035 109 V CB -0.349 31.521 31.823 0.077 0.000 0.658 109 V HN 0.260 nan 8.190 nan 0.000 0.452 110 L N 0.136 121.353 121.223 -0.010 0.000 2.042 110 L HA -0.129 4.217 4.340 0.010 0.000 0.210 110 L C 2.369 179.205 176.870 -0.056 0.000 1.076 110 L CA 1.909 56.718 54.840 -0.053 0.000 0.749 110 L CB -0.609 41.388 42.059 -0.102 0.000 0.893 110 L HN 0.131 nan 8.230 nan 0.000 0.432 111 V N -1.221 118.698 119.914 0.009 0.000 2.343 111 V HA -0.357 3.770 4.120 0.010 0.000 0.247 111 V C 2.663 178.700 176.094 -0.094 0.000 1.051 111 V CA 1.876 64.191 62.300 0.025 0.000 1.036 111 V CB -0.806 31.129 31.823 0.188 0.000 0.654 111 V HN 0.645 nan 8.190 nan 0.000 0.451 112 C N -0.777 118.506 119.300 -0.028 0.000 2.425 112 C HA -0.108 4.358 4.460 0.010 0.000 0.277 112 C C 2.749 177.690 174.990 -0.083 0.000 1.280 112 C CA 0.925 59.920 59.018 -0.038 0.000 1.744 112 C CB -0.794 26.939 27.740 -0.010 0.000 1.989 112 C HN 0.449 nan 8.230 nan 0.000 0.491 113 V N 0.824 120.682 119.914 -0.094 0.000 2.453 113 V HA -0.161 3.965 4.120 0.010 0.000 0.247 113 V C 2.282 178.296 176.094 -0.133 0.000 1.048 113 V CA 1.625 63.882 62.300 -0.072 0.000 1.049 113 V CB -0.516 31.261 31.823 -0.078 0.000 0.672 113 V HN 0.550 nan 8.190 nan 0.000 0.457 114 L N 0.182 121.238 121.223 -0.278 0.000 2.046 114 L HA -0.158 4.188 4.340 0.010 0.000 0.208 114 L C 2.751 179.326 176.870 -0.492 0.000 1.077 114 L CA 1.625 56.241 54.840 -0.373 0.000 0.747 114 L CB -0.916 40.731 42.059 -0.687 0.000 0.896 114 L HN 0.362 nan 8.230 nan 0.000 0.432 115 A N -0.914 121.482 122.820 -0.706 0.000 1.902 115 A HA -0.272 4.054 4.320 0.010 0.000 0.217 115 A C 2.284 179.846 177.584 -0.037 0.000 1.181 115 A CA 1.676 53.524 52.037 -0.315 0.000 0.623 115 A CB -0.978 17.980 19.000 -0.071 0.000 0.818 115 A HN 0.521 nan 8.150 nan 0.000 0.443 116 H N -1.880 117.111 119.070 -0.132 0.000 2.353 116 H HA -0.220 4.342 4.556 0.010 0.000 0.300 116 H C 2.142 177.398 175.328 -0.119 0.000 1.090 116 H CA 2.129 58.121 56.048 -0.093 0.000 1.327 116 H CB -0.105 29.603 29.762 -0.089 0.000 1.383 116 H HN 0.745 nan 8.280 nan 0.000 0.508 117 H N -0.811 118.044 119.070 -0.357 0.000 2.363 117 H HA -0.075 4.487 4.556 0.010 0.000 0.301 117 H C 1.417 176.388 175.328 -0.595 0.000 1.074 117 H CA 1.940 57.637 56.048 -0.586 0.000 1.354 117 H CB -0.057 29.264 29.762 -0.735 0.000 1.397 117 H HN 0.215 nan 8.280 nan 0.000 0.516 118 F N -0.250 119.652 119.950 -0.080 0.000 2.714 118 F HA 0.246 4.779 4.527 0.010 0.000 0.294 118 F C 2.032 177.814 175.800 -0.029 0.000 1.120 118 F CA 0.664 58.638 58.000 -0.045 0.000 1.398 118 F CB -0.006 39.037 39.000 0.073 0.000 1.120 118 F HN 0.462 nan 8.300 nan 0.000 0.589 119 G N 1.798 110.664 108.800 0.111 0.000 2.622 119 G HA2 -0.488 3.478 3.960 0.010 0.000 0.307 119 G HA3 -0.488 3.478 3.960 0.010 0.000 0.307 119 G C 1.363 176.360 174.900 0.162 0.000 1.226 119 G CA 0.849 46.004 45.100 0.093 0.000 0.997 119 G HN 0.451 nan 8.290 nan 0.000 0.551 120 K N 0.915 121.383 120.400 0.112 0.000 2.209 120 K HA 0.011 4.337 4.320 0.010 0.000 0.204 120 K C 2.123 178.796 176.600 0.122 0.000 1.048 120 K CA 2.142 58.491 56.287 0.104 0.000 0.940 120 K CB -0.150 32.389 32.500 0.064 0.000 0.729 120 K HN 0.626 nan 8.250 nan 0.000 0.451 121 E N 0.339 120.629 120.200 0.151 0.000 2.268 121 E HA -0.143 4.213 4.350 0.010 0.000 0.195 121 E C -0.242 176.459 176.600 0.168 0.000 0.995 121 E CA 0.223 56.703 56.400 0.133 0.000 0.836 121 E CB 0.010 29.791 29.700 0.136 0.000 0.763 121 E HN 0.389 nan 8.360 nan 0.000 0.491 122 F N 2.829 122.822 119.950 0.070 0.000 2.626 122 F HA 0.108 4.641 4.527 0.010 0.000 0.353 122 F C 0.187 176.022 175.800 0.058 0.000 1.230 122 F CA -0.292 57.744 58.000 0.059 0.000 1.298 122 F CB -0.437 38.621 39.000 0.097 0.000 1.670 122 F HN -0.153 nan 8.300 nan 0.000 0.633 123 T N 1.388 115.894 114.554 -0.080 0.000 2.748 123 T HA 0.179 4.535 4.350 0.010 0.000 0.304 123 T C -1.532 173.066 174.700 -0.171 0.000 1.041 123 T CA -1.369 60.685 62.100 -0.076 0.000 1.033 123 T CB 1.007 69.848 68.868 -0.046 0.000 0.995 123 T HN 0.160 nan 8.240 nan 0.000 0.536 124 P HA -0.033 nan 4.420 nan 0.000 0.216 124 P C -1.466 175.771 177.300 -0.105 0.000 1.153 124 P CA 1.301 64.351 63.100 -0.083 0.000 0.858 124 P CB -1.135 30.548 31.700 -0.028 0.000 0.789 125 P HA -0.070 nan 4.420 nan 0.000 0.219 125 P C 1.569 178.807 177.300 -0.103 0.000 1.150 125 P CA 0.919 63.975 63.100 -0.073 0.000 0.814 125 P CB -0.370 31.301 31.700 -0.049 0.000 0.787 126 V N 0.074 119.886 119.914 -0.169 0.000 2.453 126 V HA -0.238 3.888 4.120 0.010 0.000 0.247 126 V C 2.716 178.644 176.094 -0.278 0.000 1.048 126 V CA 1.798 63.990 62.300 -0.180 0.000 1.049 126 V CB -1.165 30.531 31.823 -0.213 0.000 0.672 126 V HN 0.194 nan 8.190 nan 0.000 0.457 127 Q N 0.238 119.702 119.800 -0.559 0.000 2.084 127 Q HA -0.208 4.138 4.340 0.010 0.000 0.202 127 Q C 2.239 178.219 176.000 -0.033 0.000 0.978 127 Q CA 1.976 57.520 55.803 -0.432 0.000 0.844 127 Q CB -0.272 28.273 28.738 -0.321 0.000 0.898 127 Q HN 0.603 nan 8.270 nan 0.000 0.426 128 A N 0.991 123.783 122.820 -0.048 0.000 1.908 128 A HA -0.154 4.172 4.320 0.010 0.000 0.218 128 A C 2.326 179.921 177.584 0.018 0.000 1.181 128 A CA 1.838 53.876 52.037 0.003 0.000 0.627 128 A CB -1.071 17.922 19.000 -0.013 0.000 0.818 128 A HN 0.591 nan 8.150 nan 0.000 0.445 129 A N -1.590 121.227 122.820 -0.004 0.000 1.877 129 A HA -0.119 4.207 4.320 0.010 0.000 0.216 129 A C 2.108 179.663 177.584 -0.049 0.000 1.186 129 A CA 1.629 53.638 52.037 -0.046 0.000 0.620 129 A CB -0.844 18.106 19.000 -0.084 0.000 0.822 129 A HN 0.588 nan 8.150 nan 0.000 0.443 130 Y N 0.254 120.579 120.300 0.042 0.000 2.293 130 Y HA -0.182 4.374 4.550 0.010 0.000 0.291 130 Y C 2.809 178.785 175.900 0.126 0.000 1.137 130 Y CA 1.690 59.870 58.100 0.134 0.000 1.202 130 Y CB 0.008 38.638 38.460 0.283 0.000 0.990 130 Y HN 0.356 nan 8.280 nan 0.000 0.537 131 Q N 0.200 120.135 119.800 0.224 0.000 2.167 131 Q HA -0.176 4.170 4.340 0.010 0.000 0.202 131 Q C 1.928 177.985 176.000 0.095 0.000 0.970 131 Q CA 1.191 57.091 55.803 0.161 0.000 0.855 131 Q CB -0.176 28.635 28.738 0.121 0.000 0.911 131 Q HN 0.514 nan 8.270 nan 0.000 0.438 132 K N -0.009 120.421 120.400 0.049 0.000 2.103 132 K HA -0.053 4.273 4.320 0.010 0.000 0.204 132 K C 2.163 178.759 176.600 -0.006 0.000 1.052 132 K CA 0.818 57.111 56.287 0.010 0.000 0.945 132 K CB 0.113 32.601 32.500 -0.019 0.000 0.722 132 K HN -0.037 nan 8.250 nan 0.000 0.443 133 V N 1.226 121.126 119.914 -0.023 0.000 2.358 133 V HA -0.204 3.922 4.120 0.010 0.000 0.246 133 V C 2.296 178.413 176.094 0.038 0.000 1.047 133 V CA 1.778 64.043 62.300 -0.058 0.000 1.035 133 V CB -0.245 31.478 31.823 -0.167 0.000 0.658 133 V HN 0.233 nan 8.190 nan 0.000 0.452 134 V N -0.915 119.094 119.914 0.159 0.000 2.515 134 V HA -0.072 4.055 4.120 0.010 0.000 0.250 134 V C 2.436 178.585 176.094 0.093 0.000 1.058 134 V CA 1.753 64.175 62.300 0.204 0.000 1.064 134 V CB -1.240 30.713 31.823 0.217 0.000 0.675 134 V HN 0.363 nan 8.190 nan 0.000 0.461 135 A N 1.473 124.331 122.820 0.063 0.000 1.898 135 A HA 0.084 4.410 4.320 0.010 0.000 0.216 135 A C 2.391 179.974 177.584 -0.001 0.000 1.181 135 A CA 1.882 53.939 52.037 0.033 0.000 0.620 135 A CB -1.472 17.548 19.000 0.033 0.000 0.819 135 A HN 0.686 nan 8.150 nan 0.000 0.442 136 G N -0.704 108.086 108.800 -0.018 0.000 2.408 136 G HA2 -0.070 3.896 3.960 0.010 0.000 0.217 136 G HA3 -0.070 3.896 3.960 0.010 0.000 0.217 136 G C 1.490 176.337 174.900 -0.088 0.000 1.150 136 G CA 1.183 46.256 45.100 -0.045 0.000 0.776 136 G HN 0.302 nan 8.290 nan 0.000 0.542 137 V N 1.448 121.288 119.914 -0.122 0.000 2.358 137 V HA -0.090 4.037 4.120 0.010 0.000 0.246 137 V C 3.316 179.222 176.094 -0.312 0.000 1.047 137 V CA 1.925 64.058 62.300 -0.279 0.000 1.035 137 V CB -0.726 30.924 31.823 -0.288 0.000 0.658 137 V HN 0.460 nan 8.190 nan 0.000 0.452 138 A N 0.377 123.105 122.820 -0.152 0.000 1.908 138 A HA -0.240 4.086 4.320 0.010 0.000 0.218 138 A C 2.054 179.596 177.584 -0.070 0.000 1.181 138 A CA 2.083 54.061 52.037 -0.099 0.000 0.627 138 A CB -0.662 18.367 19.000 0.049 0.000 0.818 138 A HN 0.589 nan 8.150 nan 0.000 0.445 139 N N 0.408 119.080 118.700 -0.046 0.000 2.166 139 N HA -0.088 4.658 4.740 0.010 0.000 0.186 139 N C 1.877 177.380 175.510 -0.013 0.000 1.019 139 N CA 1.523 54.568 53.050 -0.008 0.000 0.856 139 N CB -0.586 37.902 38.487 0.001 0.000 0.993 139 N HN 0.471 nan 8.380 nan 0.000 0.426 140 A N 1.005 123.776 122.820 -0.082 0.000 1.902 140 A HA -0.037 4.289 4.320 0.010 0.000 0.217 140 A C 2.323 179.871 177.584 -0.060 0.000 1.181 140 A CA 0.900 52.902 52.037 -0.058 0.000 0.623 140 A CB -0.700 18.280 19.000 -0.033 0.000 0.818 140 A HN 0.228 nan 8.150 nan 0.000 0.443 141 L N -1.089 119.968 121.223 -0.277 0.000 2.291 141 L HA -0.087 4.259 4.340 0.010 0.000 0.214 141 L C 2.685 179.574 176.870 0.031 0.000 1.120 141 L CA 0.757 55.381 54.840 -0.360 0.000 0.799 141 L CB -0.200 41.156 42.059 -1.173 0.000 0.925 141 L HN 0.438 nan 8.230 nan 0.000 0.446 142 A N -2.078 120.804 122.820 0.103 0.000 2.218 142 A HA -0.126 4.200 4.320 0.010 0.000 0.209 142 A C 2.051 179.794 177.584 0.265 0.000 1.168 142 A CA 0.191 52.329 52.037 0.167 0.000 0.804 142 A CB -0.695 18.317 19.000 0.021 0.000 0.834 142 A HN 0.421 nan 8.150 nan 0.000 0.482 143 H N 0.100 119.242 119.070 0.121 0.000 2.423 143 H HA -0.003 4.559 4.556 0.010 0.000 0.297 143 H C 0.755 176.094 175.328 0.019 0.000 1.075 143 H CA 1.196 57.291 56.048 0.077 0.000 1.342 143 H CB 0.295 30.090 29.762 0.057 0.000 1.395 143 H HN 0.173 nan 8.280 nan 0.000 0.530 144 K N 0.634 121.025 120.400 -0.015 0.000 2.404 144 K HA 0.009 4.335 4.320 0.010 0.000 0.194 144 K C -0.610 175.695 176.600 -0.492 0.000 1.023 144 K CA -0.128 55.992 56.287 -0.279 0.000 1.094 144 K CB -0.228 32.205 32.500 -0.112 0.000 0.841 144 K HN 0.233 nan 8.250 nan 0.000 0.523 145 Y N 1.280 121.338 120.300 -0.405 0.000 2.402 145 Y HA 0.058 4.615 4.550 0.011 0.000 0.333 145 Y C 0.935 176.615 175.900 -0.366 0.000 1.076 145 Y CA 0.350 58.292 58.100 -0.264 0.000 1.299 145 Y CB 0.416 38.837 38.460 -0.065 0.000 1.197 145 Y HN 0.058 nan 8.280 nan 0.000 0.517 146 H N 0.000 119.133 119.070 0.106 0.000 2.539 146 H HA 0.000 4.562 4.556 0.010 0.000 0.296 146 H CA 0.000 56.086 56.048 0.063 0.000 1.023 146 H CB 0.000 29.772 29.762 0.016 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496