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 1lfl_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.114 176.094 0.033 0.000 1.182 1 V CA 0.000 62.297 62.300 -0.004 0.000 1.235 1 V CB 0.000 31.805 31.823 -0.029 0.000 1.184 2 H N 1.367 120.407 119.070 -0.051 0.000 2.953 2 H HA 0.715 5.286 4.556 0.025 0.000 0.290 2 H C -1.748 173.551 175.328 -0.049 0.000 1.113 2 H CA -0.433 55.587 56.048 -0.046 0.000 1.454 2 H CB 1.001 30.742 29.762 -0.035 0.000 1.525 2 H HN 0.739 nan 8.280 nan 0.000 0.505 3 L N 3.515 124.677 121.223 -0.100 0.000 2.331 3 L HA 0.359 4.715 4.340 0.026 0.000 0.275 3 L C 1.198 178.006 176.870 -0.104 0.000 1.022 3 L CA -1.055 53.757 54.840 -0.047 0.000 0.812 3 L CB 1.761 43.762 42.059 -0.097 0.000 1.257 3 L HN 0.579 nan 8.230 nan 0.000 0.435 4 T N -1.888 112.659 114.554 -0.011 0.000 2.802 4 T HA 0.131 4.497 4.350 0.026 0.000 0.305 4 T C -1.540 173.124 174.700 -0.061 0.000 1.053 4 T CA -1.209 60.882 62.100 -0.015 0.000 1.058 4 T CB 0.604 69.482 68.868 0.017 0.000 0.988 4 T HN 0.516 nan 8.240 nan 0.000 0.539 5 P HA -0.182 nan 4.420 nan 0.000 0.216 5 P C 1.444 178.717 177.300 -0.045 0.000 1.150 5 P CA 1.349 64.415 63.100 -0.057 0.000 0.837 5 P CB 0.039 31.714 31.700 -0.043 0.000 0.786 6 E N 1.163 121.344 120.200 -0.032 0.000 2.153 6 E HA -0.195 4.171 4.350 0.026 0.000 0.194 6 E C 1.721 178.300 176.600 -0.035 0.000 0.988 6 E CA 1.134 57.518 56.400 -0.027 0.000 0.811 6 E CB -0.887 28.802 29.700 -0.018 0.000 0.746 6 E HN 0.401 nan 8.360 nan 0.000 0.466 7 E N 0.918 121.092 120.200 -0.045 0.000 2.072 7 E HA -0.095 4.271 4.350 0.026 0.000 0.190 7 E C 2.166 178.716 176.600 -0.084 0.000 0.982 7 E CA 0.489 56.852 56.400 -0.062 0.000 0.803 7 E CB -0.020 29.642 29.700 -0.063 0.000 0.755 7 E HN 0.065 nan 8.360 nan 0.000 0.453 8 K N 1.000 121.348 120.400 -0.086 0.000 2.044 8 K HA -0.170 4.166 4.320 0.026 0.000 0.210 8 K C 2.485 179.047 176.600 -0.063 0.000 1.049 8 K CA 1.781 58.011 56.287 -0.095 0.000 0.927 8 K CB -0.468 31.976 32.500 -0.093 0.000 0.713 8 K HN 0.160 nan 8.250 nan 0.000 0.443 9 S N 0.603 116.279 115.700 -0.041 0.000 2.353 9 S HA -0.156 4.330 4.470 0.026 0.000 0.222 9 S C 2.283 176.885 174.600 0.005 0.000 1.035 9 S CA 1.512 59.704 58.200 -0.014 0.000 1.025 9 S CB -0.574 62.620 63.200 -0.011 0.000 0.902 9 S HN 0.312 nan 8.310 nan 0.000 0.440 10 A N 1.703 124.521 122.820 -0.003 0.000 1.873 10 A HA -0.049 4.287 4.320 0.026 0.000 0.218 10 A C 2.500 180.129 177.584 0.075 0.000 1.193 10 A CA 2.148 54.197 52.037 0.021 0.000 0.629 10 A CB -1.410 17.591 19.000 0.001 0.000 0.826 10 A HN 0.530 nan 8.150 nan 0.000 0.447 11 V N -0.300 119.619 119.914 0.008 0.000 2.407 11 V HA -0.217 3.919 4.120 0.026 0.000 0.248 11 V C 2.716 178.912 176.094 0.169 0.000 1.055 11 V CA 2.418 64.714 62.300 -0.007 0.000 1.049 11 V CB -1.276 30.304 31.823 -0.405 0.000 0.662 11 V HN 0.651 nan 8.190 nan 0.000 0.455 12 T N 0.445 115.054 114.554 0.092 0.000 2.701 12 T HA -0.096 4.270 4.350 0.026 0.000 0.263 12 T C 2.149 176.966 174.700 0.195 0.000 1.040 12 T CA 1.512 63.701 62.100 0.148 0.000 1.147 12 T CB -0.513 68.394 68.868 0.066 0.000 0.865 12 T HN 0.545 nan 8.240 nan 0.000 0.426 13 A N 2.096 124.989 122.820 0.123 0.000 1.873 13 A HA -0.090 4.246 4.320 0.026 0.000 0.218 13 A C 2.302 179.952 177.584 0.110 0.000 1.193 13 A CA 1.404 53.500 52.037 0.099 0.000 0.629 13 A CB -0.993 18.042 19.000 0.059 0.000 0.826 13 A HN 0.411 nan 8.150 nan 0.000 0.447 14 L N -1.275 120.017 121.223 0.114 0.000 2.093 14 L HA -0.127 4.229 4.340 0.026 0.000 0.208 14 L C 2.249 179.187 176.870 0.113 0.000 1.085 14 L CA 1.921 56.755 54.840 -0.009 0.000 0.755 14 L CB -0.927 41.091 42.059 -0.069 0.000 0.904 14 L HN 0.813 nan 8.230 nan 0.000 0.435 15 W N 0.937 122.317 121.300 0.133 0.000 2.425 15 W HA -0.115 4.559 4.660 0.023 0.000 0.277 15 W C 1.823 178.438 176.519 0.160 0.000 1.231 15 W CA 1.145 58.604 57.345 0.191 0.000 1.248 15 W CB -0.187 29.421 29.460 0.246 0.000 1.117 15 W HN 0.298 nan 8.180 nan 0.000 0.568 16 G N 0.935 109.850 108.800 0.191 0.000 2.443 16 G HA2 -0.267 3.709 3.960 0.026 0.000 0.219 16 G HA3 -0.267 3.709 3.960 0.026 0.000 0.219 16 G C 1.338 176.251 174.900 0.021 0.000 1.131 16 G CA 0.487 45.638 45.100 0.085 0.000 0.775 16 G HN 0.250 nan 8.290 nan 0.000 0.547 17 K N 0.302 120.753 120.400 0.086 0.000 2.504 17 K HA 0.274 4.610 4.320 0.026 0.000 0.199 17 K C -0.315 176.389 176.600 0.173 0.000 1.028 17 K CA -0.330 56.046 56.287 0.149 0.000 1.164 17 K CB 0.861 33.533 32.500 0.286 0.000 0.877 17 K HN 0.118 nan 8.250 nan 0.000 0.508 18 V N 2.001 121.895 119.914 -0.033 0.000 2.539 18 V HA 0.073 4.209 4.120 0.026 0.000 0.292 18 V C 0.167 176.117 176.094 -0.242 0.000 1.045 18 V CA -1.047 61.148 62.300 -0.175 0.000 0.945 18 V CB 1.449 32.885 31.823 -0.644 0.000 0.993 18 V HN 0.300 nan 8.190 nan 0.000 0.464 19 N N 3.715 122.284 118.700 -0.217 0.000 2.500 19 N HA 0.129 4.884 4.740 0.026 0.000 0.236 19 N C 0.915 176.304 175.510 -0.202 0.000 1.022 19 N CA -0.147 52.798 53.050 -0.176 0.000 0.935 19 N CB 1.682 40.094 38.487 -0.125 0.000 1.147 19 N HN 0.407 nan 8.380 nan 0.000 0.512 20 V N 3.146 122.956 119.914 -0.173 0.000 2.250 20 V HA -0.336 3.800 4.120 0.026 0.000 0.253 20 V C 1.659 177.702 176.094 -0.085 0.000 1.065 20 V CA 2.090 64.320 62.300 -0.115 0.000 1.039 20 V CB -0.349 31.449 31.823 -0.041 0.000 0.647 20 V HN 0.639 nan 8.190 nan 0.000 0.446 21 D N -0.683 119.674 120.400 -0.072 0.000 2.149 21 D HA -0.206 4.450 4.640 0.026 0.000 0.198 21 D C 2.109 178.363 176.300 -0.076 0.000 0.990 21 D CA 1.747 55.713 54.000 -0.056 0.000 0.839 21 D CB -0.073 40.700 40.800 -0.045 0.000 0.948 21 D HN 0.726 nan 8.370 nan 0.000 0.460 22 E N 0.655 120.786 120.200 -0.114 0.000 2.030 22 E HA -0.091 4.275 4.350 0.026 0.000 0.189 22 E C 2.233 178.724 176.600 -0.182 0.000 0.974 22 E CA 0.372 56.689 56.400 -0.138 0.000 0.807 22 E CB 0.247 29.855 29.700 -0.154 0.000 0.771 22 E HN -0.050 nan 8.360 nan 0.000 0.451 23 V N 1.215 120.969 119.914 -0.267 0.000 2.295 23 V HA -0.186 3.950 4.120 0.026 0.000 0.246 23 V C 2.511 178.512 176.094 -0.156 0.000 1.049 23 V CA 1.937 64.066 62.300 -0.286 0.000 1.024 23 V CB -1.218 30.378 31.823 -0.379 0.000 0.648 23 V HN 0.528 nan 8.190 nan 0.000 0.447 24 G N 0.388 109.122 108.800 -0.110 0.000 2.529 24 G HA2 -0.236 3.740 3.960 0.026 0.000 0.219 24 G HA3 -0.236 3.740 3.960 0.026 0.000 0.219 24 G C 1.611 176.493 174.900 -0.031 0.000 1.177 24 G CA 1.161 46.234 45.100 -0.044 0.000 0.773 24 G HN 0.614 nan 8.290 nan 0.000 0.573 25 G N -0.055 108.724 108.800 -0.034 0.000 2.448 25 G HA2 -0.073 3.903 3.960 0.026 0.000 0.218 25 G HA3 -0.073 3.903 3.960 0.026 0.000 0.218 25 G C 1.528 176.410 174.900 -0.031 0.000 1.135 25 G CA 1.102 46.193 45.100 -0.015 0.000 0.784 25 G HN 0.553 nan 8.290 nan 0.000 0.543 26 E N 0.415 120.581 120.200 -0.056 0.000 2.072 26 E HA 0.009 4.375 4.350 0.026 0.000 0.191 26 E C 2.775 179.346 176.600 -0.048 0.000 0.985 26 E CA 0.833 57.201 56.400 -0.054 0.000 0.801 26 E CB -0.191 29.469 29.700 -0.068 0.000 0.750 26 E HN 0.298 nan 8.360 nan 0.000 0.452 27 A N 1.307 124.096 122.820 -0.052 0.000 1.859 27 A HA -0.223 4.113 4.320 0.026 0.000 0.217 27 A C 2.193 179.763 177.584 -0.022 0.000 1.198 27 A CA 1.596 53.610 52.037 -0.039 0.000 0.629 27 A CB -0.995 17.977 19.000 -0.046 0.000 0.830 27 A HN 0.377 nan 8.150 nan 0.000 0.446 28 L N -0.131 121.085 121.223 -0.012 0.000 2.042 28 L HA -0.102 4.253 4.340 0.026 0.000 0.210 28 L C 2.551 179.384 176.870 -0.062 0.000 1.076 28 L CA 2.189 57.020 54.840 -0.016 0.000 0.749 28 L CB -0.826 41.248 42.059 0.025 0.000 0.893 28 L HN 0.401 nan 8.230 nan 0.000 0.432 29 G N -0.973 107.797 108.800 -0.050 0.000 2.459 29 G HA2 -0.300 3.675 3.960 0.026 0.000 0.217 29 G HA3 -0.300 3.675 3.960 0.026 0.000 0.217 29 G C 1.710 176.567 174.900 -0.072 0.000 1.183 29 G CA 0.908 45.971 45.100 -0.062 0.000 0.776 29 G HN 0.375 nan 8.290 nan 0.000 0.552 30 R N -0.473 119.989 120.500 -0.063 0.000 2.152 30 R HA 0.015 4.371 4.340 0.026 0.000 0.232 30 R C 2.443 178.702 176.300 -0.070 0.000 1.117 30 R CA 0.870 56.924 56.100 -0.077 0.000 0.981 30 R CB -0.414 29.845 30.300 -0.068 0.000 0.870 30 R HN 0.384 nan 8.270 nan 0.000 0.451 31 L N 0.694 121.901 121.223 -0.026 0.000 2.017 31 L HA -0.159 4.197 4.340 0.026 0.000 0.208 31 L C 1.755 178.601 176.870 -0.040 0.000 1.073 31 L CA 1.747 56.610 54.840 0.038 0.000 0.745 31 L CB -0.394 41.679 42.059 0.024 0.000 0.894 31 L HN 0.034 nan 8.230 nan 0.000 0.432 32 L N -1.262 119.901 121.223 -0.100 0.000 2.046 32 L HA -0.146 4.210 4.340 0.026 0.000 0.208 32 L C 2.453 179.237 176.870 -0.144 0.000 1.077 32 L CA 1.387 56.151 54.840 -0.126 0.000 0.747 32 L CB -0.996 40.983 42.059 -0.133 0.000 0.896 32 L HN 0.105 nan 8.230 nan 0.000 0.432 33 V N -1.535 118.294 119.914 -0.143 0.000 2.307 33 V HA -0.211 3.925 4.120 0.026 0.000 0.245 33 V C 2.344 178.295 176.094 -0.239 0.000 1.045 33 V CA 1.400 63.609 62.300 -0.153 0.000 1.024 33 V CB -0.333 31.413 31.823 -0.129 0.000 0.651 33 V HN 0.220 nan 8.190 nan 0.000 0.449 34 V N -1.596 118.115 119.914 -0.338 0.000 2.453 34 V HA -0.127 4.009 4.120 0.026 0.000 0.247 34 V C 0.945 176.465 176.094 -0.956 0.000 1.048 34 V CA 1.402 63.329 62.300 -0.621 0.000 1.049 34 V CB -0.536 30.837 31.823 -0.750 0.000 0.672 34 V HN 0.626 nan 8.190 nan 0.000 0.457 35 Y N 0.184 120.226 120.300 -0.429 0.000 2.495 35 Y HA 0.350 4.914 4.550 0.023 0.000 0.362 35 Y C -1.367 174.030 175.900 -0.837 0.000 0.956 35 Y CA -3.014 54.535 58.100 -0.918 0.000 1.127 35 Y CB 0.089 37.982 38.460 -0.944 0.000 1.173 35 Y HN 0.160 nan 8.280 nan 0.000 0.639 36 P HA -0.265 nan 4.420 nan 0.000 0.219 36 P C 1.202 178.489 177.300 -0.022 0.000 1.153 36 P CA 2.138 65.156 63.100 -0.138 0.000 0.865 36 P CB -0.090 31.590 31.700 -0.033 0.000 0.788 37 W N 1.277 122.642 121.300 0.109 0.000 2.848 37 W HA 0.012 4.687 4.660 0.024 0.000 0.241 37 W C 1.309 177.911 176.519 0.139 0.000 1.289 37 W CA 1.383 58.784 57.345 0.094 0.000 1.396 37 W CB -2.272 27.239 29.460 0.084 0.000 1.138 37 W HN 0.018 nan 8.180 nan 0.000 0.677 38 T N -2.788 111.784 114.554 0.029 0.000 3.081 38 T HA 0.033 4.399 4.350 0.026 0.000 0.250 38 T C 1.443 176.359 174.700 0.358 0.000 1.100 38 T CA 0.501 62.758 62.100 0.263 0.000 1.038 38 T CB -0.349 68.568 68.868 0.083 0.000 0.962 38 T HN 0.400 nan 8.240 nan 0.000 0.516 39 Q N 1.299 121.209 119.800 0.183 0.000 2.439 39 Q HA -0.061 4.295 4.340 0.026 0.000 0.211 39 Q C 2.439 178.557 176.000 0.197 0.000 0.978 39 Q CA 0.945 56.859 55.803 0.186 0.000 0.897 39 Q CB -0.297 28.492 28.738 0.087 0.000 0.956 39 Q HN 0.736 nan 8.270 nan 0.000 0.483 40 R N -0.058 120.474 120.500 0.052 0.000 2.193 40 R HA -0.114 4.242 4.340 0.026 0.000 0.229 40 R C 0.682 176.780 176.300 -0.337 0.000 1.110 40 R CA 1.202 57.175 56.100 -0.212 0.000 0.988 40 R CB -0.284 29.760 30.300 -0.428 0.000 0.871 40 R HN 0.176 nan 8.270 nan 0.000 0.458 41 F N -0.170 119.824 119.950 0.073 0.000 2.664 41 F HA 0.302 4.845 4.527 0.026 0.000 0.301 41 F C -0.053 175.310 175.800 -0.729 0.000 1.126 41 F CA -0.304 57.540 58.000 -0.259 0.000 1.373 41 F CB 0.378 39.198 39.000 -0.301 0.000 1.042 41 F HN -0.104 nan 8.300 nan 0.000 0.535 42 F N -0.884 119.010 119.950 -0.093 0.000 2.739 42 F HA 0.248 4.791 4.527 0.027 0.000 0.366 42 F C 1.272 177.015 175.800 -0.096 0.000 1.279 42 F CA -0.675 57.162 58.000 -0.272 0.000 1.151 42 F CB -0.105 38.729 39.000 -0.276 0.000 1.132 42 F HN -0.175 nan 8.300 nan 0.000 0.511 43 E N 0.238 120.462 120.200 0.040 0.000 2.268 43 E HA -0.132 4.234 4.350 0.026 0.000 0.195 43 E C 2.180 178.829 176.600 0.082 0.000 0.995 43 E CA 1.469 57.902 56.400 0.055 0.000 0.836 43 E CB -0.028 29.673 29.700 0.003 0.000 0.763 43 E HN 0.467 nan 8.360 nan 0.000 0.491 44 S N 0.062 115.805 115.700 0.071 0.000 2.377 44 S HA -0.017 4.469 4.470 0.026 0.000 0.223 44 S C 2.018 176.780 174.600 0.271 0.000 1.030 44 S CA 0.112 58.388 58.200 0.126 0.000 0.970 44 S CB -0.927 62.327 63.200 0.090 0.000 0.830 44 S HN 0.240 nan 8.310 nan 0.000 0.473 45 F N 3.007 123.015 119.950 0.098 0.000 2.244 45 F HA -0.046 4.497 4.527 0.026 0.000 0.301 45 F C 1.974 177.822 175.800 0.079 0.000 1.050 45 F CA 0.637 58.705 58.000 0.113 0.000 1.345 45 F CB -0.402 38.714 39.000 0.193 0.000 1.070 45 F HN 0.699 nan 8.300 nan 0.000 0.519 46 G N -0.216 108.731 108.800 0.246 0.000 2.384 46 G HA2 -0.237 3.739 3.960 0.026 0.000 0.200 46 G HA3 -0.237 3.739 3.960 0.026 0.000 0.200 46 G C -1.212 173.756 174.900 0.114 0.000 1.205 46 G CA -0.306 44.875 45.100 0.136 0.000 1.116 46 G HN 0.053 nan 8.290 nan 0.000 0.547 47 D N 1.424 121.869 120.400 0.076 0.000 2.346 47 D HA 0.337 4.993 4.640 0.026 0.000 0.267 47 D C 1.301 177.638 176.300 0.061 0.000 1.320 47 D CA 0.204 54.238 54.000 0.056 0.000 0.951 47 D CB -0.165 40.655 40.800 0.034 0.000 1.079 47 D HN 0.423 nan 8.370 nan 0.000 0.509 48 L N 2.615 123.878 121.223 0.065 0.000 2.965 48 L HA 0.140 4.496 4.340 0.026 0.000 0.254 48 L C 1.601 178.488 176.870 0.028 0.000 1.220 48 L CA -0.390 54.483 54.840 0.055 0.000 1.023 48 L CB 0.153 42.259 42.059 0.079 0.000 1.355 48 L HN 0.181 nan 8.230 nan 0.000 0.545 49 S N 0.231 115.945 115.700 0.023 0.000 2.159 49 S HA -0.050 4.436 4.470 0.026 0.000 0.163 49 S C 1.056 175.656 174.600 -0.001 0.000 1.394 49 S CA 0.826 59.033 58.200 0.012 0.000 2.434 49 S CB -0.160 63.047 63.200 0.012 0.000 0.341 49 S HN 0.578 nan 8.310 nan 0.000 0.348 50 T N 1.457 116.009 114.554 -0.004 0.000 2.788 50 T HA 0.053 4.419 4.350 0.026 0.000 0.333 50 T C -2.099 172.589 174.700 -0.020 0.000 1.090 50 T CA -0.824 61.268 62.100 -0.013 0.000 1.094 50 T CB -0.525 68.336 68.868 -0.011 0.000 0.999 50 T HN 0.090 nan 8.240 nan 0.000 0.549 51 P HA -0.156 nan 4.420 nan 0.000 0.217 51 P C 1.328 178.610 177.300 -0.029 0.000 1.158 51 P CA 1.364 64.442 63.100 -0.038 0.000 0.887 51 P CB -0.023 31.651 31.700 -0.044 0.000 0.792 52 D N -0.947 119.439 120.400 -0.023 0.000 2.117 52 D HA -0.122 4.533 4.640 0.026 0.000 0.197 52 D C 1.979 178.271 176.300 -0.013 0.000 0.987 52 D CA 1.554 55.543 54.000 -0.019 0.000 0.829 52 D CB -0.699 40.091 40.800 -0.016 0.000 0.961 52 D HN 0.080 nan 8.370 nan 0.000 0.460 53 A N 0.838 123.653 122.820 -0.008 0.000 1.978 53 A HA -0.142 4.194 4.320 0.026 0.000 0.220 53 A C 2.514 180.100 177.584 0.004 0.000 1.170 53 A CA 1.223 53.260 52.037 0.000 0.000 0.636 53 A CB -0.534 18.470 19.000 0.006 0.000 0.810 53 A HN 0.147 nan 8.150 nan 0.000 0.448 54 V N -0.279 119.632 119.914 -0.005 0.000 2.256 54 V HA -0.203 3.933 4.120 0.026 0.000 0.240 54 V C 2.628 178.714 176.094 -0.013 0.000 1.036 54 V CA 1.746 64.042 62.300 -0.007 0.000 1.008 54 V CB -0.684 31.122 31.823 -0.027 0.000 0.648 54 V HN 0.478 nan 8.190 nan 0.000 0.453 55 M N 0.944 120.530 119.600 -0.024 0.000 2.108 55 M HA -0.117 4.379 4.480 0.026 0.000 0.261 55 M C 2.304 178.591 176.300 -0.022 0.000 1.066 55 M CA 2.230 57.515 55.300 -0.026 0.000 1.107 55 M CB -2.016 30.567 32.600 -0.029 0.000 1.356 55 M HN 0.461 nan 8.290 nan 0.000 0.406 56 G N 0.532 109.321 108.800 -0.019 0.000 2.408 56 G HA2 -0.182 3.793 3.960 0.026 0.000 0.217 56 G HA3 -0.182 3.793 3.960 0.026 0.000 0.217 56 G C 0.914 175.800 174.900 -0.023 0.000 1.150 56 G CA 0.098 45.187 45.100 -0.019 0.000 0.776 56 G HN 0.480 nan 8.290 nan 0.000 0.542 57 N N 1.704 120.394 118.700 -0.017 0.000 2.374 57 N HA 0.003 4.759 4.740 0.026 0.000 0.269 57 N C -0.925 174.547 175.510 -0.063 0.000 1.310 57 N CA -1.056 51.977 53.050 -0.029 0.000 0.877 57 N CB 1.620 40.109 38.487 0.004 0.000 1.096 57 N HN 0.093 nan 8.380 nan 0.000 0.484 58 P HA -0.086 nan 4.420 nan 0.000 0.223 58 P C 0.532 177.715 177.300 -0.194 0.000 1.151 58 P CA 0.988 64.026 63.100 -0.104 0.000 0.787 58 P CB 0.544 32.194 31.700 -0.084 0.000 0.788 59 K N -0.062 120.124 120.400 -0.358 0.000 2.062 59 K HA -0.016 4.320 4.320 0.026 0.000 0.205 59 K C 2.189 178.311 176.600 -0.797 0.000 1.051 59 K CA 0.749 56.505 56.287 -0.884 0.000 0.941 59 K CB -1.446 30.188 32.500 -1.443 0.000 0.719 59 K HN -0.045 nan 8.250 nan 0.000 0.440 60 V N 1.266 121.044 119.914 -0.228 0.000 2.307 60 V HA -0.249 3.886 4.120 0.026 0.000 0.245 60 V C 2.333 178.514 176.094 0.145 0.000 1.045 60 V CA 1.749 64.181 62.300 0.221 0.000 1.024 60 V CB -0.309 31.592 31.823 0.130 0.000 0.651 60 V HN 0.332 nan 8.190 nan 0.000 0.449 61 K N -0.018 120.397 120.400 0.026 0.000 2.057 61 K HA -0.179 4.156 4.320 0.026 0.000 0.207 61 K C 2.187 178.811 176.600 0.040 0.000 1.049 61 K CA 1.536 57.834 56.287 0.019 0.000 0.931 61 K CB -0.352 32.137 32.500 -0.018 0.000 0.714 61 K HN 0.423 nan 8.250 nan 0.000 0.440 62 A N 0.543 123.372 122.820 0.015 0.000 1.865 62 A HA -0.252 4.084 4.320 0.026 0.000 0.217 62 A C 1.976 179.651 177.584 0.151 0.000 1.191 62 A CA 2.105 54.167 52.037 0.042 0.000 0.623 62 A CB -1.058 17.930 19.000 -0.021 0.000 0.826 62 A HN 0.605 nan 8.150 nan 0.000 0.444 63 H N -0.302 118.879 119.070 0.186 0.000 2.489 63 H HA 0.015 4.587 4.556 0.026 0.000 0.293 63 H C 2.063 177.536 175.328 0.241 0.000 1.066 63 H CA 1.358 57.603 56.048 0.328 0.000 1.305 63 H CB -0.504 29.652 29.762 0.657 0.000 1.386 63 H HN 0.362 nan 8.280 nan 0.000 0.551 64 G N 0.811 109.681 108.800 0.116 0.000 2.421 64 G HA2 -0.322 3.654 3.960 0.026 0.000 0.216 64 G HA3 -0.322 3.654 3.960 0.026 0.000 0.216 64 G C 1.546 176.445 174.900 -0.002 0.000 1.171 64 G CA 0.944 46.062 45.100 0.030 0.000 0.775 64 G HN 0.626 nan 8.290 nan 0.000 0.543 65 K N 0.442 120.851 120.400 0.015 0.000 2.362 65 K HA 0.067 4.403 4.320 0.026 0.000 0.200 65 K C 2.064 178.689 176.600 0.042 0.000 1.046 65 K CA 1.049 57.352 56.287 0.027 0.000 0.952 65 K CB -0.067 32.448 32.500 0.025 0.000 0.753 65 K HN 0.208 nan 8.250 nan 0.000 0.466 66 K N 0.933 121.333 120.400 0.001 0.000 2.098 66 K HA -0.003 4.333 4.320 0.026 0.000 0.203 66 K C 2.082 178.703 176.600 0.036 0.000 1.051 66 K CA 0.923 57.217 56.287 0.012 0.000 0.957 66 K CB 0.028 32.518 32.500 -0.017 0.000 0.738 66 K HN -0.040 nan 8.250 nan 0.000 0.447 67 V N 2.165 122.064 119.914 -0.026 0.000 2.261 67 V HA -0.235 3.901 4.120 0.026 0.000 0.246 67 V C 2.267 178.494 176.094 0.221 0.000 1.047 67 V CA 1.566 63.918 62.300 0.086 0.000 1.015 67 V CB -0.409 31.447 31.823 0.054 0.000 0.642 67 V HN 0.295 nan 8.190 nan 0.000 0.446 68 L N 0.290 121.634 121.223 0.201 0.000 2.131 68 L HA -0.101 4.255 4.340 0.026 0.000 0.210 68 L C 2.576 179.691 176.870 0.407 0.000 1.092 68 L CA 1.586 56.638 54.840 0.353 0.000 0.759 68 L CB -1.102 41.114 42.059 0.262 0.000 0.903 68 L HN 0.511 nan 8.230 nan 0.000 0.435 69 G N -0.322 108.631 108.800 0.255 0.000 2.433 69 G HA2 -0.277 3.699 3.960 0.026 0.000 0.216 69 G HA3 -0.277 3.699 3.960 0.026 0.000 0.216 69 G C 1.762 176.800 174.900 0.230 0.000 1.186 69 G CA 0.823 46.056 45.100 0.221 0.000 0.779 69 G HN 0.467 nan 8.290 nan 0.000 0.543 70 A N 0.129 123.080 122.820 0.219 0.000 1.902 70 A HA 0.044 4.380 4.320 0.026 0.000 0.217 70 A C 2.208 179.954 177.584 0.270 0.000 1.181 70 A CA 1.571 53.735 52.037 0.212 0.000 0.623 70 A CB -0.613 18.536 19.000 0.248 0.000 0.818 70 A HN 0.333 nan 8.150 nan 0.000 0.443 71 F N 1.158 121.222 119.950 0.190 0.000 2.091 71 F HA -0.218 4.325 4.527 0.026 0.000 0.299 71 F C 2.765 178.568 175.800 0.005 0.000 1.103 71 F CA 1.970 60.038 58.000 0.113 0.000 1.228 71 F CB -0.285 38.750 39.000 0.058 0.000 0.984 71 F HN 0.213 nan 8.300 nan 0.000 0.477 72 S N 0.115 115.988 115.700 0.289 0.000 2.365 72 S HA -0.248 4.238 4.470 0.026 0.000 0.225 72 S C 1.626 176.244 174.600 0.029 0.000 1.039 72 S CA 1.622 59.941 58.200 0.199 0.000 1.033 72 S CB -0.579 62.869 63.200 0.413 0.000 0.887 72 S HN 0.466 nan 8.310 nan 0.000 0.447 73 D N 1.016 121.439 120.400 0.040 0.000 2.182 73 D HA -0.085 4.571 4.640 0.026 0.000 0.201 73 D C 2.078 178.333 176.300 -0.075 0.000 0.986 73 D CA 1.192 55.187 54.000 -0.009 0.000 0.847 73 D CB -0.795 39.987 40.800 -0.030 0.000 0.942 73 D HN 0.496 nan 8.370 nan 0.000 0.467 74 G N 1.281 110.009 108.800 -0.119 0.000 2.480 74 G HA2 -0.229 3.747 3.960 0.026 0.000 0.216 74 G HA3 -0.229 3.747 3.960 0.026 0.000 0.216 74 G C 1.648 176.438 174.900 -0.183 0.000 1.200 74 G CA 0.459 45.493 45.100 -0.110 0.000 0.782 74 G HN 0.182 nan 8.290 nan 0.000 0.554 75 L N 1.432 122.491 121.223 -0.273 0.000 2.191 75 L HA 0.067 4.423 4.340 0.026 0.000 0.212 75 L C 3.227 179.963 176.870 -0.223 0.000 1.103 75 L CA 1.555 56.233 54.840 -0.269 0.000 0.769 75 L CB -0.635 41.214 42.059 -0.349 0.000 0.908 75 L HN 0.288 nan 8.230 nan 0.000 0.438 76 A N -1.020 121.647 122.820 -0.256 0.000 1.930 76 A HA -0.157 4.178 4.320 0.026 0.000 0.217 76 A C 1.045 178.294 177.584 -0.558 0.000 1.175 76 A CA 1.333 53.123 52.037 -0.412 0.000 0.627 76 A CB -0.722 17.957 19.000 -0.534 0.000 0.815 76 A HN 0.584 nan 8.150 nan 0.000 0.443 77 H N -1.454 117.542 119.070 -0.123 0.000 2.505 77 H HA 0.380 4.952 4.556 0.026 0.000 0.260 77 H C 0.646 175.905 175.328 -0.116 0.000 1.232 77 H CA -0.523 55.453 56.048 -0.119 0.000 0.991 77 H CB 0.431 30.107 29.762 -0.143 0.000 1.729 77 H HN 0.236 nan 8.280 nan 0.000 0.561 78 L N 0.480 121.663 121.223 -0.066 0.000 2.191 78 L HA -0.107 4.248 4.340 0.026 0.000 0.212 78 L C 0.885 177.723 176.870 -0.053 0.000 1.103 78 L CA 1.621 56.415 54.840 -0.076 0.000 0.769 78 L CB -0.055 41.930 42.059 -0.125 0.000 0.908 78 L HN 0.408 nan 8.230 nan 0.000 0.438 79 D N -1.114 119.259 120.400 -0.044 0.000 2.392 79 D HA -0.073 4.582 4.640 0.026 0.000 0.228 79 D C 0.401 176.688 176.300 -0.022 0.000 1.003 79 D CA 0.603 54.580 54.000 -0.039 0.000 0.917 79 D CB -0.145 40.633 40.800 -0.036 0.000 0.890 79 D HN 0.276 nan 8.370 nan 0.000 0.532 80 N N -0.206 118.486 118.700 -0.012 0.000 2.884 80 N HA 0.070 4.826 4.740 0.026 0.000 0.211 80 N C 0.135 175.634 175.510 -0.018 0.000 1.442 80 N CA -0.053 52.983 53.050 -0.023 0.000 0.757 80 N CB -0.038 38.428 38.487 -0.036 0.000 1.461 80 N HN -0.127 nan 8.380 nan 0.000 0.557 81 L N 0.580 121.811 121.223 0.013 0.000 2.093 81 L HA -0.004 4.352 4.340 0.026 0.000 0.208 81 L C 2.095 179.061 176.870 0.160 0.000 1.085 81 L CA 0.897 55.807 54.840 0.117 0.000 0.755 81 L CB -0.171 41.958 42.059 0.116 0.000 0.904 81 L HN 0.428 nan 8.230 nan 0.000 0.435 82 K N 0.181 120.598 120.400 0.028 0.000 2.063 82 K HA -0.144 4.192 4.320 0.026 0.000 0.208 82 K C 2.098 178.695 176.600 -0.005 0.000 1.048 82 K CA 1.433 57.707 56.287 -0.021 0.000 0.928 82 K CB -0.397 31.966 32.500 -0.228 0.000 0.713 82 K HN 0.397 nan 8.250 nan 0.000 0.442 83 G N 0.143 108.910 108.800 -0.054 0.000 2.408 83 G HA2 -0.196 3.779 3.960 0.026 0.000 0.217 83 G HA3 -0.196 3.779 3.960 0.026 0.000 0.217 83 G C 1.429 176.252 174.900 -0.129 0.000 1.150 83 G CA 1.038 46.093 45.100 -0.075 0.000 0.776 83 G HN 0.215 nan 8.290 nan 0.000 0.542 84 T N 0.892 115.318 114.554 -0.213 0.000 2.759 84 T HA -0.078 4.288 4.350 0.026 0.000 0.269 84 T C 1.530 175.889 174.700 -0.568 0.000 1.042 84 T CA 0.999 62.822 62.100 -0.462 0.000 1.140 84 T CB -0.277 68.192 68.868 -0.666 0.000 0.864 84 T HN 0.319 nan 8.240 nan 0.000 0.455 85 F N 0.255 120.161 119.950 -0.075 0.000 2.653 85 F HA 0.558 5.101 4.527 0.027 0.000 0.304 85 F C 2.007 177.797 175.800 -0.017 0.000 1.092 85 F CA -0.530 57.434 58.000 -0.059 0.000 1.279 85 F CB -0.439 38.500 39.000 -0.102 0.000 1.044 85 F HN 0.045 nan 8.300 nan 0.000 0.564 86 A N 0.516 123.403 122.820 0.113 0.000 1.884 86 A HA -0.258 4.078 4.320 0.026 0.000 0.219 86 A C 2.310 179.951 177.584 0.094 0.000 1.197 86 A CA 2.839 54.944 52.037 0.113 0.000 0.637 86 A CB -1.258 17.781 19.000 0.064 0.000 0.827 86 A HN 0.334 nan 8.150 nan 0.000 0.450 87 T N 0.300 114.887 114.554 0.056 0.000 2.708 87 T HA -0.085 4.281 4.350 0.026 0.000 0.266 87 T C 1.802 176.552 174.700 0.084 0.000 1.037 87 T CA 1.451 63.580 62.100 0.048 0.000 1.146 87 T CB -0.403 68.475 68.868 0.018 0.000 0.865 87 T HN 0.347 nan 8.240 nan 0.000 0.435 88 L N 0.922 122.224 121.223 0.131 0.000 2.191 88 L HA -0.086 4.270 4.340 0.026 0.000 0.212 88 L C 2.828 179.858 176.870 0.267 0.000 1.103 88 L CA 0.742 55.717 54.840 0.224 0.000 0.769 88 L CB -0.458 41.760 42.059 0.266 0.000 0.908 88 L HN 0.291 nan 8.230 nan 0.000 0.438 89 S N -0.187 115.615 115.700 0.170 0.000 2.355 89 S HA -0.178 4.308 4.470 0.026 0.000 0.222 89 S C 1.808 176.423 174.600 0.024 0.000 1.031 89 S CA 1.237 59.525 58.200 0.147 0.000 0.993 89 S CB -0.002 63.298 63.200 0.167 0.000 0.859 89 S HN 0.446 nan 8.310 nan 0.000 0.453 90 E N 0.289 120.489 120.200 0.001 0.000 2.150 90 E HA -0.128 4.238 4.350 0.026 0.000 0.193 90 E C 2.028 178.568 176.600 -0.099 0.000 0.985 90 E CA 1.094 57.446 56.400 -0.081 0.000 0.814 90 E CB -0.211 29.476 29.700 -0.022 0.000 0.752 90 E HN 0.400 nan 8.360 nan 0.000 0.466 91 L N 0.396 121.599 121.223 -0.033 0.000 2.005 91 L HA -0.156 4.200 4.340 0.026 0.000 0.207 91 L C 1.898 178.677 176.870 -0.152 0.000 1.072 91 L CA 1.986 56.771 54.840 -0.091 0.000 0.744 91 L CB -0.369 41.645 42.059 -0.074 0.000 0.895 91 L HN 0.058 nan 8.230 nan 0.000 0.433 92 H N -2.104 116.938 119.070 -0.047 0.000 2.489 92 H HA -0.142 4.430 4.556 0.027 0.000 0.293 92 H C 2.248 177.534 175.328 -0.071 0.000 1.066 92 H CA 1.534 57.594 56.048 0.021 0.000 1.305 92 H CB -0.234 29.675 29.762 0.245 0.000 1.386 92 H HN 0.585 nan 8.280 nan 0.000 0.551 93 C N -0.277 118.880 119.300 -0.238 0.000 2.587 93 C HA -0.010 4.465 4.460 0.026 0.000 0.287 93 C C 2.250 177.060 174.990 -0.301 0.000 1.374 93 C CA 0.401 59.115 59.018 -0.506 0.000 1.770 93 C CB -0.251 26.750 27.740 -1.232 0.000 2.137 93 C HN 0.482 nan 8.230 nan 0.000 0.550 94 D N 1.250 121.473 120.400 -0.296 0.000 2.075 94 D HA -0.082 4.574 4.640 0.026 0.000 0.196 94 D C 2.146 178.225 176.300 -0.370 0.000 0.985 94 D CA 1.276 55.147 54.000 -0.214 0.000 0.834 94 D CB -0.329 40.399 40.800 -0.120 0.000 0.987 94 D HN 0.479 nan 8.370 nan 0.000 0.452 95 K N 0.779 120.986 120.400 -0.321 0.000 2.007 95 K HA 0.036 4.372 4.320 0.026 0.000 0.206 95 K C 2.461 178.751 176.600 -0.516 0.000 1.047 95 K CA 0.488 56.575 56.287 -0.333 0.000 0.937 95 K CB -0.795 31.589 32.500 -0.193 0.000 0.718 95 K HN 0.213 nan 8.250 nan 0.000 0.438 96 L N 0.370 121.345 121.223 -0.414 0.000 2.341 96 L HA 0.055 4.411 4.340 0.026 0.000 0.214 96 L C -0.238 176.568 176.870 -0.108 0.000 1.115 96 L CA 0.096 54.777 54.840 -0.266 0.000 0.820 96 L CB -0.680 41.249 42.059 -0.218 0.000 0.944 96 L HN 0.325 nan 8.230 nan 0.000 0.452 97 H N -0.717 118.394 119.070 0.069 0.000 2.672 97 H HA -0.101 4.471 4.556 0.026 0.000 0.325 97 H C -0.526 174.965 175.328 0.273 0.000 1.158 97 H CA 0.099 56.230 56.048 0.139 0.000 1.134 97 H CB -2.069 27.770 29.762 0.128 0.000 1.553 97 H HN 0.054 nan 8.280 nan 0.000 0.419 98 V N 1.342 121.422 119.914 0.276 0.000 2.398 98 V HA 0.072 4.208 4.120 0.026 0.000 0.286 98 V C 0.899 177.024 176.094 0.052 0.000 1.026 98 V CA -0.721 61.598 62.300 0.031 0.000 0.868 98 V CB 2.105 33.787 31.823 -0.236 0.000 0.982 98 V HN 0.330 nan 8.190 nan 0.000 0.443 99 D N 7.138 127.513 120.400 -0.042 0.000 2.389 99 D HA 0.111 4.767 4.640 0.026 0.000 0.263 99 D C -1.509 174.437 176.300 -0.591 0.000 1.255 99 D CA -1.694 52.213 54.000 -0.155 0.000 0.914 99 D CB 1.760 42.559 40.800 -0.000 0.000 1.116 99 D HN 0.232 nan 8.370 nan 0.000 0.502 100 P HA -0.178 nan 4.420 nan 0.000 0.220 100 P C 1.019 177.925 177.300 -0.656 0.000 1.144 100 P CA 0.863 63.389 63.100 -0.956 0.000 0.800 100 P CB 0.325 31.660 31.700 -0.608 0.000 0.772 101 E N 0.165 120.127 120.200 -0.397 0.000 2.130 101 E HA -0.211 4.155 4.350 0.026 0.000 0.196 101 E C 1.565 178.045 176.600 -0.199 0.000 0.998 101 E CA 1.461 57.735 56.400 -0.210 0.000 0.806 101 E CB -0.979 28.652 29.700 -0.115 0.000 0.738 101 E HN 0.197 nan 8.360 nan 0.000 0.459 102 N N -0.312 118.209 118.700 -0.299 0.000 2.453 102 N HA -0.125 4.631 4.740 0.026 0.000 0.183 102 N C 1.201 176.649 175.510 -0.103 0.000 1.041 102 N CA 0.704 53.645 53.050 -0.182 0.000 0.900 102 N CB -0.270 38.122 38.487 -0.158 0.000 0.961 102 N HN 0.233 nan 8.380 nan 0.000 0.443 103 F N 1.448 121.357 119.950 -0.070 0.000 2.259 103 F HA 0.086 4.628 4.527 0.025 0.000 0.298 103 F C 2.301 178.068 175.800 -0.055 0.000 1.088 103 F CA 0.358 58.314 58.000 -0.073 0.000 1.358 103 F CB -0.507 38.423 39.000 -0.117 0.000 1.040 103 F HN -0.035 nan 8.300 nan 0.000 0.505 104 R N 0.285 120.840 120.500 0.092 0.000 2.066 104 R HA -0.102 4.254 4.340 0.026 0.000 0.232 104 R C 2.241 178.536 176.300 -0.009 0.000 1.131 104 R CA 1.300 57.422 56.100 0.036 0.000 0.955 104 R CB -0.797 29.500 30.300 -0.004 0.000 0.851 104 R HN 0.304 nan 8.270 nan 0.000 0.432 105 L N 0.534 121.705 121.223 -0.087 0.000 2.046 105 L HA -0.200 4.155 4.340 0.026 0.000 0.208 105 L C 2.483 179.310 176.870 -0.071 0.000 1.077 105 L CA 0.784 55.494 54.840 -0.216 0.000 0.747 105 L CB -0.526 41.246 42.059 -0.479 0.000 0.896 105 L HN 0.183 nan 8.230 nan 0.000 0.432 106 L N 0.505 121.733 121.223 0.009 0.000 2.127 106 L HA -0.093 4.263 4.340 0.026 0.000 0.211 106 L C 2.325 179.229 176.870 0.057 0.000 1.089 106 L CA 2.013 56.888 54.840 0.059 0.000 0.757 106 L CB -1.008 41.120 42.059 0.115 0.000 0.899 106 L HN 0.142 nan 8.230 nan 0.000 0.434 107 G N -0.794 108.052 108.800 0.077 0.000 2.421 107 G HA2 -0.303 3.673 3.960 0.026 0.000 0.216 107 G HA3 -0.303 3.673 3.960 0.026 0.000 0.216 107 G C 1.458 176.407 174.900 0.083 0.000 1.171 107 G CA 0.809 45.965 45.100 0.093 0.000 0.775 107 G HN 0.444 nan 8.290 nan 0.000 0.543 108 N N 0.319 119.062 118.700 0.071 0.000 2.142 108 N HA -0.079 4.677 4.740 0.026 0.000 0.186 108 N C 2.349 177.908 175.510 0.082 0.000 1.023 108 N CA 0.981 54.083 53.050 0.086 0.000 0.852 108 N CB -0.518 38.017 38.487 0.081 0.000 0.998 108 N HN 0.168 nan 8.380 nan 0.000 0.424 109 V N 1.513 121.476 119.914 0.082 0.000 2.490 109 V HA -0.174 3.961 4.120 0.026 0.000 0.250 109 V C 2.338 178.440 176.094 0.013 0.000 1.061 109 V CA 0.940 63.282 62.300 0.069 0.000 1.064 109 V CB -0.486 31.392 31.823 0.091 0.000 0.670 109 V HN 0.190 nan 8.190 nan 0.000 0.461 110 L N -0.013 121.211 121.223 0.001 0.000 2.017 110 L HA -0.114 4.242 4.340 0.026 0.000 0.208 110 L C 2.396 179.233 176.870 -0.054 0.000 1.073 110 L CA 1.902 56.714 54.840 -0.048 0.000 0.745 110 L CB -0.580 41.420 42.059 -0.098 0.000 0.894 110 L HN 0.126 nan 8.230 nan 0.000 0.432 111 V N -1.139 118.782 119.914 0.013 0.000 2.332 111 V HA -0.381 3.755 4.120 0.026 0.000 0.248 111 V C 2.683 178.709 176.094 -0.113 0.000 1.055 111 V CA 1.926 64.248 62.300 0.036 0.000 1.038 111 V CB -0.857 31.095 31.823 0.216 0.000 0.651 111 V HN 0.650 nan 8.190 nan 0.000 0.450 112 C N -0.678 118.602 119.300 -0.035 0.000 2.413 112 C HA -0.134 4.342 4.460 0.026 0.000 0.276 112 C C 2.765 177.692 174.990 -0.104 0.000 1.236 112 C CA 1.143 60.130 59.018 -0.052 0.000 1.735 112 C CB -0.830 26.903 27.740 -0.011 0.000 2.031 112 C HN 0.451 nan 8.230 nan 0.000 0.474 113 V N 0.840 120.704 119.914 -0.083 0.000 2.392 113 V HA -0.222 3.914 4.120 0.026 0.000 0.249 113 V C 2.238 178.273 176.094 -0.099 0.000 1.059 113 V CA 1.796 64.065 62.300 -0.053 0.000 1.051 113 V CB -0.559 31.226 31.823 -0.063 0.000 0.658 113 V HN 0.569 nan 8.190 nan 0.000 0.455 114 L N -0.331 120.756 121.223 -0.228 0.000 2.156 114 L HA -0.044 4.312 4.340 0.026 0.000 0.208 114 L C 2.637 179.282 176.870 -0.374 0.000 1.095 114 L CA 1.200 55.919 54.840 -0.201 0.000 0.770 114 L CB -0.666 41.196 42.059 -0.329 0.000 0.914 114 L HN 0.359 nan 8.230 nan 0.000 0.439 115 A N -0.994 121.334 122.820 -0.820 0.000 1.929 115 A HA -0.243 4.093 4.320 0.026 0.000 0.216 115 A C 2.227 179.756 177.584 -0.092 0.000 1.176 115 A CA 1.279 52.931 52.037 -0.640 0.000 0.628 115 A CB -0.809 17.925 19.000 -0.443 0.000 0.816 115 A HN 0.505 nan 8.150 nan 0.000 0.444 116 H N -2.193 116.787 119.070 -0.150 0.000 2.428 116 H HA -0.159 4.411 4.556 0.024 0.000 0.296 116 H C 2.018 177.310 175.328 -0.060 0.000 1.062 116 H CA 1.682 57.684 56.048 -0.076 0.000 1.350 116 H CB 0.005 29.722 29.762 -0.075 0.000 1.403 116 H HN 0.671 nan 8.280 nan 0.000 0.533 117 H N -0.604 118.280 119.070 -0.311 0.000 2.403 117 H HA -0.015 4.556 4.556 0.025 0.000 0.298 117 H C 0.981 175.967 175.328 -0.571 0.000 1.059 117 H CA 1.630 57.368 56.048 -0.516 0.000 1.363 117 H CB 0.003 29.433 29.762 -0.554 0.000 1.410 117 H HN 0.261 nan 8.280 nan 0.000 0.528 118 F N -0.998 118.855 119.950 -0.162 0.000 2.724 118 F HA 0.293 4.834 4.527 0.023 0.000 0.306 118 F C 1.913 177.685 175.800 -0.047 0.000 1.100 118 F CA 0.416 58.339 58.000 -0.128 0.000 1.255 118 F CB 0.296 39.294 39.000 -0.004 0.000 1.072 118 F HN 0.392 nan 8.300 nan 0.000 0.589 119 G N 2.168 111.047 108.800 0.131 0.000 2.611 119 G HA2 -0.467 3.509 3.960 0.026 0.000 0.301 119 G HA3 -0.467 3.509 3.960 0.026 0.000 0.301 119 G C 1.316 176.325 174.900 0.182 0.000 1.233 119 G CA 0.730 45.901 45.100 0.119 0.000 0.993 119 G HN 0.465 nan 8.290 nan 0.000 0.553 120 K N 1.000 121.475 120.400 0.125 0.000 2.281 120 K HA -0.080 4.256 4.320 0.026 0.000 0.203 120 K C 2.081 178.757 176.600 0.127 0.000 1.046 120 K CA 2.253 58.609 56.287 0.115 0.000 0.938 120 K CB -0.144 32.399 32.500 0.071 0.000 0.737 120 K HN 0.637 nan 8.250 nan 0.000 0.458 121 E N 0.551 120.846 120.200 0.157 0.000 2.204 121 E HA -0.159 4.206 4.350 0.026 0.000 0.194 121 E C -0.049 176.637 176.600 0.143 0.000 0.989 121 E CA 0.399 56.882 56.400 0.138 0.000 0.824 121 E CB -0.049 29.759 29.700 0.179 0.000 0.756 121 E HN 0.404 nan 8.360 nan 0.000 0.477 122 F N 2.894 122.868 119.950 0.039 0.000 2.661 122 F HA 0.124 4.662 4.527 0.019 0.000 0.356 122 F C 0.105 175.924 175.800 0.032 0.000 1.244 122 F CA -0.268 57.738 58.000 0.011 0.000 1.290 122 F CB -0.489 38.544 39.000 0.055 0.000 1.677 122 F HN -0.128 nan 8.300 nan 0.000 0.649 123 T N 1.696 116.190 114.554 -0.101 0.000 2.766 123 T HA 0.194 4.560 4.350 0.026 0.000 0.295 123 T C -1.567 173.016 174.700 -0.194 0.000 1.024 123 T CA -1.356 60.689 62.100 -0.093 0.000 1.018 123 T CB 0.981 69.816 68.868 -0.056 0.000 1.002 123 T HN 0.166 nan 8.240 nan 0.000 0.532 124 P HA -0.007 nan 4.420 nan 0.000 0.216 124 P C -1.474 175.758 177.300 -0.115 0.000 1.153 124 P CA 1.224 64.270 63.100 -0.089 0.000 0.858 124 P CB -1.060 30.621 31.700 -0.031 0.000 0.789 125 P HA -0.092 nan 4.420 nan 0.000 0.218 125 P C 1.464 178.700 177.300 -0.106 0.000 1.149 125 P CA 1.052 64.105 63.100 -0.078 0.000 0.817 125 P CB -0.356 31.313 31.700 -0.053 0.000 0.785 126 V N -0.157 119.652 119.914 -0.175 0.000 2.323 126 V HA -0.251 3.885 4.120 0.026 0.000 0.244 126 V C 2.671 178.628 176.094 -0.227 0.000 1.041 126 V CA 1.760 63.953 62.300 -0.177 0.000 1.025 126 V CB -1.291 30.383 31.823 -0.247 0.000 0.656 126 V HN 0.168 nan 8.190 nan 0.000 0.451 127 Q N 0.392 119.848 119.800 -0.573 0.000 2.045 127 Q HA -0.279 4.077 4.340 0.026 0.000 0.206 127 Q C 2.309 178.291 176.000 -0.029 0.000 0.991 127 Q CA 2.426 57.968 55.803 -0.436 0.000 0.851 127 Q CB -0.375 28.157 28.738 -0.344 0.000 0.911 127 Q HN 0.592 nan 8.270 nan 0.000 0.418 128 A N 0.912 123.701 122.820 -0.052 0.000 1.903 128 A HA -0.250 4.085 4.320 0.026 0.000 0.219 128 A C 2.318 179.908 177.584 0.010 0.000 1.191 128 A CA 2.322 54.358 52.037 -0.002 0.000 0.638 128 A CB -1.217 17.771 19.000 -0.019 0.000 0.823 128 A HN 0.629 nan 8.150 nan 0.000 0.451 129 A N -2.029 120.781 122.820 -0.017 0.000 1.902 129 A HA -0.076 4.260 4.320 0.026 0.000 0.217 129 A C 2.094 179.622 177.584 -0.093 0.000 1.181 129 A CA 1.570 53.568 52.037 -0.064 0.000 0.623 129 A CB -0.766 18.169 19.000 -0.108 0.000 0.818 129 A HN 0.594 nan 8.150 nan 0.000 0.443 130 Y N 0.212 120.525 120.300 0.022 0.000 2.293 130 Y HA -0.187 4.377 4.550 0.024 0.000 0.291 130 Y C 2.799 178.766 175.900 0.112 0.000 1.137 130 Y CA 1.692 59.853 58.100 0.102 0.000 1.202 130 Y CB -0.002 38.577 38.460 0.197 0.000 0.990 130 Y HN 0.332 nan 8.280 nan 0.000 0.537 131 Q N 0.358 120.278 119.800 0.201 0.000 2.124 131 Q HA -0.187 4.169 4.340 0.026 0.000 0.202 131 Q C 2.014 178.066 176.000 0.087 0.000 0.977 131 Q CA 1.389 57.281 55.803 0.148 0.000 0.850 131 Q CB -0.220 28.584 28.738 0.110 0.000 0.901 131 Q HN 0.513 nan 8.270 nan 0.000 0.429 132 K N -0.057 120.368 120.400 0.041 0.000 2.057 132 K HA -0.074 4.261 4.320 0.026 0.000 0.206 132 K C 2.245 178.839 176.600 -0.010 0.000 1.050 132 K CA 1.107 57.399 56.287 0.008 0.000 0.935 132 K CB -0.095 32.397 32.500 -0.013 0.000 0.715 132 K HN -0.033 nan 8.250 nan 0.000 0.439 133 V N 1.598 121.492 119.914 -0.033 0.000 2.255 133 V HA -0.242 3.894 4.120 0.026 0.000 0.247 133 V C 2.405 178.504 176.094 0.009 0.000 1.051 133 V CA 2.063 64.325 62.300 -0.064 0.000 1.018 133 V CB -0.565 31.182 31.823 -0.126 0.000 0.641 133 V HN 0.283 nan 8.190 nan 0.000 0.445 134 V N -0.897 119.117 119.914 0.167 0.000 2.594 134 V HA -0.109 4.027 4.120 0.026 0.000 0.253 134 V C 2.327 178.468 176.094 0.080 0.000 1.069 134 V CA 1.874 64.311 62.300 0.228 0.000 1.082 134 V CB -1.151 30.833 31.823 0.269 0.000 0.680 134 V HN 0.387 nan 8.190 nan 0.000 0.469 135 A N 1.442 124.289 122.820 0.046 0.000 1.854 135 A HA 0.171 4.507 4.320 0.026 0.000 0.214 135 A C 2.425 179.992 177.584 -0.029 0.000 1.192 135 A CA 1.668 53.714 52.037 0.016 0.000 0.611 135 A CB -1.563 17.449 19.000 0.020 0.000 0.832 135 A HN 0.665 nan 8.150 nan 0.000 0.442 136 G N -0.263 108.508 108.800 -0.049 0.000 2.446 136 G HA2 -0.180 3.796 3.960 0.026 0.000 0.217 136 G HA3 -0.180 3.796 3.960 0.026 0.000 0.217 136 G C 1.537 176.345 174.900 -0.154 0.000 1.168 136 G CA 1.401 46.455 45.100 -0.078 0.000 0.771 136 G HN 0.309 nan 8.290 nan 0.000 0.551 137 V N 1.658 121.431 119.914 -0.235 0.000 2.278 137 V HA -0.244 3.892 4.120 0.026 0.000 0.251 137 V C 3.346 179.166 176.094 -0.456 0.000 1.062 137 V CA 2.334 64.346 62.300 -0.481 0.000 1.038 137 V CB -0.955 30.537 31.823 -0.552 0.000 0.646 137 V HN 0.510 nan 8.190 nan 0.000 0.447 138 A N -0.044 122.641 122.820 -0.226 0.000 1.969 138 A HA -0.190 4.146 4.320 0.026 0.000 0.218 138 A C 2.054 179.588 177.584 -0.084 0.000 1.169 138 A CA 1.745 53.703 52.037 -0.132 0.000 0.635 138 A CB -0.567 18.444 19.000 0.019 0.000 0.810 138 A HN 0.635 nan 8.150 nan 0.000 0.445 139 N N 0.623 119.279 118.700 -0.073 0.000 2.142 139 N HA -0.103 4.653 4.740 0.026 0.000 0.186 139 N C 1.970 177.477 175.510 -0.004 0.000 1.023 139 N CA 1.452 54.492 53.050 -0.016 0.000 0.852 139 N CB -0.519 37.964 38.487 -0.007 0.000 0.998 139 N HN 0.463 nan 8.380 nan 0.000 0.424 140 A N 1.661 124.427 122.820 -0.090 0.000 1.877 140 A HA -0.052 4.284 4.320 0.026 0.000 0.216 140 A C 2.209 179.765 177.584 -0.047 0.000 1.186 140 A CA 0.972 52.978 52.037 -0.052 0.000 0.620 140 A CB -0.873 18.068 19.000 -0.097 0.000 0.822 140 A HN 0.222 nan 8.150 nan 0.000 0.443 141 L N -1.092 119.960 121.223 -0.285 0.000 2.633 141 L HA -0.063 4.293 4.340 0.026 0.000 0.235 141 L C 2.266 179.162 176.870 0.043 0.000 1.163 141 L CA 0.542 55.186 54.840 -0.327 0.000 0.859 141 L CB -0.158 41.317 42.059 -0.973 0.000 0.973 141 L HN 0.494 nan 8.230 nan 0.000 0.451 142 A N -2.388 120.512 122.820 0.132 0.000 2.287 142 A HA -0.041 4.295 4.320 0.026 0.000 0.214 142 A C 2.022 179.777 177.584 0.284 0.000 1.228 142 A CA -0.214 51.938 52.037 0.191 0.000 0.939 142 A CB -0.449 18.550 19.000 -0.002 0.000 0.992 142 A HN 0.376 nan 8.150 nan 0.000 0.502 143 H N 0.656 119.812 119.070 0.142 0.000 2.492 143 H HA -0.061 4.511 4.556 0.026 0.000 0.296 143 H C 0.518 175.944 175.328 0.162 0.000 1.095 143 H CA 1.403 57.526 56.048 0.125 0.000 1.281 143 H CB 0.294 30.104 29.762 0.080 0.000 1.374 143 H HN 0.159 nan 8.280 nan 0.000 0.545 144 K N 0.268 120.747 120.400 0.132 0.000 2.358 144 K HA 0.033 4.369 4.320 0.026 0.000 0.197 144 K C -0.362 176.243 176.600 0.009 0.000 1.025 144 K CA -0.254 56.054 56.287 0.035 0.000 1.104 144 K CB -0.103 32.443 32.500 0.077 0.000 0.855 144 K HN 0.266 nan 8.250 nan 0.000 0.531 145 Y N 1.551 121.815 120.300 -0.060 0.000 2.480 145 Y HA -0.022 4.545 4.550 0.028 0.000 0.338 145 Y C 1.167 177.027 175.900 -0.067 0.000 1.220 145 Y CA 0.288 58.322 58.100 -0.110 0.000 1.430 145 Y CB 0.491 38.932 38.460 -0.031 0.000 1.311 145 Y HN 0.281 nan 8.280 nan 0.000 0.575 146 H N 0.000 119.134 119.070 0.107 0.000 2.539 146 H HA 0.000 4.572 4.556 0.027 0.000 0.296 146 H CA 0.000 56.085 56.048 0.061 0.000 1.023 146 H CB 0.000 29.770 29.762 0.014 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496