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 2hhe_1_D DATA FIRST_RESID 1 DATA SEQUENCE MXLTPEEKSA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.273 176.300 -0.045 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 -0.040 0.000 1.302 4 T N -1.810 112.717 114.554 -0.045 0.000 2.726 4 T HA 0.317 4.675 4.350 0.014 0.000 0.294 4 T C -1.624 173.053 174.700 -0.038 0.000 1.013 4 T CA -1.074 61.005 62.100 -0.036 0.000 0.996 4 T CB 1.105 69.955 68.868 -0.030 0.000 1.016 4 T HN 0.484 nan 8.240 nan 0.000 0.529 5 P HA -0.159 nan 4.420 nan 0.000 0.215 5 P C 1.393 178.676 177.300 -0.029 0.000 1.157 5 P CA 1.406 64.489 63.100 -0.028 0.000 0.874 5 P CB -0.052 31.636 31.700 -0.021 0.000 0.790 6 E N 0.664 120.848 120.200 -0.026 0.000 2.204 6 E HA -0.172 4.186 4.350 0.014 0.000 0.194 6 E C 1.655 178.235 176.600 -0.033 0.000 0.989 6 E CA 1.060 57.446 56.400 -0.024 0.000 0.824 6 E CB -0.787 28.901 29.700 -0.019 0.000 0.756 6 E HN 0.487 nan 8.360 nan 0.000 0.477 7 E N 1.180 121.351 120.200 -0.047 0.000 2.190 7 E HA 0.016 4.374 4.350 0.014 0.000 0.191 7 E C 2.013 178.557 176.600 -0.094 0.000 0.978 7 E CA 0.234 56.592 56.400 -0.071 0.000 0.839 7 E CB 0.032 29.684 29.700 -0.080 0.000 0.787 7 E HN 0.156 nan 8.360 nan 0.000 0.473 8 K N 0.978 121.331 120.400 -0.079 0.000 2.026 8 K HA -0.070 4.259 4.320 0.014 0.000 0.208 8 K C 2.422 178.986 176.600 -0.059 0.000 1.048 8 K CA 1.312 57.548 56.287 -0.084 0.000 0.929 8 K CB -0.046 32.413 32.500 -0.069 0.000 0.713 8 K HN -0.081 nan 8.250 nan 0.000 0.439 9 S N 0.739 116.418 115.700 -0.035 0.000 2.374 9 S HA -0.199 4.279 4.470 0.014 0.000 0.227 9 S C 2.012 176.613 174.600 0.003 0.000 1.037 9 S CA 1.399 59.592 58.200 -0.012 0.000 1.024 9 S CB -0.241 62.955 63.200 -0.006 0.000 0.861 9 S HN 0.456 nan 8.310 nan 0.000 0.456 10 A N 0.476 123.290 122.820 -0.009 0.000 2.015 10 A HA 0.028 4.356 4.320 0.014 0.000 0.219 10 A C 2.226 179.844 177.584 0.056 0.000 1.163 10 A CA 1.111 53.160 52.037 0.021 0.000 0.646 10 A CB -0.430 18.573 19.000 0.004 0.000 0.806 10 A HN 0.369 nan 8.150 nan 0.000 0.448 11 V N -1.287 118.593 119.914 -0.056 0.000 2.426 11 V HA -0.124 4.004 4.120 0.014 0.000 0.242 11 V C 2.669 178.836 176.094 0.122 0.000 1.036 11 V CA 2.169 64.374 62.300 -0.158 0.000 1.044 11 V CB -0.879 30.625 31.823 -0.532 0.000 0.688 11 V HN 0.532 nan 8.190 nan 0.000 0.462 12 T N 0.683 115.275 114.554 0.063 0.000 2.652 12 T HA -0.211 4.147 4.350 0.014 0.000 0.267 12 T C 2.092 176.892 174.700 0.168 0.000 1.039 12 T CA 1.908 64.079 62.100 0.118 0.000 1.153 12 T CB -0.511 68.384 68.868 0.044 0.000 0.863 12 T HN 0.540 nan 8.240 nan 0.000 0.428 13 A N 1.903 124.790 122.820 0.112 0.000 1.869 13 A HA -0.121 4.207 4.320 0.014 0.000 0.218 13 A C 2.261 179.902 177.584 0.096 0.000 1.203 13 A CA 1.595 53.686 52.037 0.090 0.000 0.638 13 A CB -1.011 18.028 19.000 0.065 0.000 0.831 13 A HN 0.433 nan 8.150 nan 0.000 0.450 14 L N -1.511 119.791 121.223 0.133 0.000 2.201 14 L HA -0.087 4.261 4.340 0.014 0.000 0.212 14 L C 2.052 178.947 176.870 0.042 0.000 1.105 14 L CA 1.554 56.397 54.840 0.006 0.000 0.775 14 L CB -0.967 41.131 42.059 0.064 0.000 0.913 14 L HN 0.792 nan 8.230 nan 0.000 0.440 15 W N 0.577 121.910 121.300 0.055 0.000 2.584 15 W HA -0.066 4.601 4.660 0.012 0.000 0.264 15 W C 1.844 178.387 176.519 0.039 0.000 1.264 15 W CA 0.837 58.224 57.345 0.070 0.000 1.306 15 W CB -0.002 29.548 29.460 0.150 0.000 1.110 15 W HN 0.289 nan 8.180 nan 0.000 0.606 16 G N 1.276 110.142 108.800 0.111 0.000 2.446 16 G HA2 -0.314 3.654 3.960 0.014 0.000 0.217 16 G HA3 -0.314 3.654 3.960 0.014 0.000 0.217 16 G C 1.376 176.257 174.900 -0.033 0.000 1.168 16 G CA 0.785 45.909 45.100 0.039 0.000 0.771 16 G HN 0.244 nan 8.290 nan 0.000 0.551 17 K N -0.074 120.309 120.400 -0.028 0.000 2.569 17 K HA 0.225 4.553 4.320 0.014 0.000 0.193 17 K C -0.270 176.333 176.600 0.005 0.000 1.026 17 K CA -0.263 56.051 56.287 0.045 0.000 1.093 17 K CB 0.596 33.216 32.500 0.199 0.000 0.849 17 K HN 0.145 nan 8.250 nan 0.000 0.509 18 V N 2.410 122.172 119.914 -0.254 0.000 2.394 18 V HA 0.045 4.173 4.120 0.014 0.000 0.282 18 V C -0.040 175.813 176.094 -0.403 0.000 1.031 18 V CA -0.991 61.039 62.300 -0.450 0.000 0.881 18 V CB 1.312 32.560 31.823 -0.958 0.000 0.982 18 V HN 0.299 nan 8.190 nan 0.000 0.451 19 N N 4.468 122.994 118.700 -0.289 0.000 2.439 19 N HA 0.083 4.831 4.740 0.014 0.000 0.243 19 N C 1.008 176.380 175.510 -0.231 0.000 1.088 19 N CA -0.344 52.588 53.050 -0.196 0.000 0.940 19 N CB 1.519 39.938 38.487 -0.113 0.000 1.180 19 N HN 0.467 nan 8.380 nan 0.000 0.505 20 V N 3.497 123.283 119.914 -0.215 0.000 2.380 20 V HA -0.263 3.865 4.120 0.014 0.000 0.251 20 V C 1.396 177.449 176.094 -0.068 0.000 1.063 20 V CA 1.757 63.977 62.300 -0.134 0.000 1.055 20 V CB -0.400 31.432 31.823 0.015 0.000 0.657 20 V HN 0.639 nan 8.190 nan 0.000 0.455 21 D N -0.651 119.714 120.400 -0.058 0.000 2.117 21 D HA -0.137 4.511 4.640 0.014 0.000 0.198 21 D C 2.252 178.520 176.300 -0.052 0.000 0.982 21 D CA 1.209 55.186 54.000 -0.039 0.000 0.828 21 D CB -0.178 40.603 40.800 -0.031 0.000 0.967 21 D HN 0.506 nan 8.370 nan 0.000 0.464 22 E N 0.370 120.526 120.200 -0.074 0.000 2.072 22 E HA -0.109 4.249 4.350 0.014 0.000 0.190 22 E C 2.007 178.559 176.600 -0.079 0.000 0.982 22 E CA 0.609 56.968 56.400 -0.068 0.000 0.803 22 E CB 0.215 29.874 29.700 -0.069 0.000 0.755 22 E HN 0.039 nan 8.360 nan 0.000 0.453 23 V N 0.605 120.442 119.914 -0.129 0.000 2.307 23 V HA -0.166 3.962 4.120 0.014 0.000 0.245 23 V C 2.485 178.529 176.094 -0.083 0.000 1.045 23 V CA 1.828 64.041 62.300 -0.145 0.000 1.024 23 V CB -0.974 30.693 31.823 -0.260 0.000 0.651 23 V HN 0.462 nan 8.190 nan 0.000 0.449 24 G N 0.141 108.904 108.800 -0.062 0.000 2.505 24 G HA2 -0.246 3.723 3.960 0.014 0.000 0.220 24 G HA3 -0.246 3.723 3.960 0.014 0.000 0.220 24 G C 1.566 176.452 174.900 -0.023 0.000 1.145 24 G CA 1.212 46.295 45.100 -0.029 0.000 0.761 24 G HN 0.607 nan 8.290 nan 0.000 0.571 25 G N -0.408 108.376 108.800 -0.027 0.000 2.430 25 G HA2 -0.001 3.967 3.960 0.014 0.000 0.216 25 G HA3 -0.001 3.967 3.960 0.014 0.000 0.216 25 G C 1.600 176.491 174.900 -0.015 0.000 1.146 25 G CA 0.840 45.929 45.100 -0.018 0.000 0.793 25 G HN 0.365 nan 8.290 nan 0.000 0.537 26 E N 0.832 121.019 120.200 -0.021 0.000 2.051 26 E HA -0.083 4.275 4.350 0.014 0.000 0.192 26 E C 2.933 179.525 176.600 -0.013 0.000 0.991 26 E CA 1.026 57.418 56.400 -0.014 0.000 0.799 26 E CB -0.254 29.442 29.700 -0.007 0.000 0.748 26 E HN 0.290 nan 8.360 nan 0.000 0.449 27 A N 1.420 124.230 122.820 -0.016 0.000 1.834 27 A HA -0.200 4.128 4.320 0.014 0.000 0.216 27 A C 2.295 179.893 177.584 0.022 0.000 1.203 27 A CA 1.560 53.594 52.037 -0.005 0.000 0.621 27 A CB -1.048 17.939 19.000 -0.022 0.000 0.841 27 A HN 0.285 nan 8.150 nan 0.000 0.446 28 L N 0.007 121.248 121.223 0.031 0.000 2.137 28 L HA -0.147 4.201 4.340 0.014 0.000 0.213 28 L C 2.300 179.192 176.870 0.037 0.000 1.085 28 L CA 2.255 57.130 54.840 0.058 0.000 0.760 28 L CB -0.589 41.510 42.059 0.067 0.000 0.893 28 L HN 0.385 nan 8.230 nan 0.000 0.434 29 G N -1.710 107.098 108.800 0.015 0.000 2.426 29 G HA2 -0.140 3.828 3.960 0.014 0.000 0.214 29 G HA3 -0.140 3.828 3.960 0.014 0.000 0.214 29 G C 1.744 176.638 174.900 -0.009 0.000 1.156 29 G CA 0.334 45.437 45.100 0.004 0.000 0.802 29 G HN 0.306 nan 8.290 nan 0.000 0.534 30 R N -0.669 119.820 120.500 -0.018 0.000 2.075 30 R HA 0.058 4.406 4.340 0.014 0.000 0.232 30 R C 2.449 178.715 176.300 -0.057 0.000 1.126 30 R CA 0.839 56.908 56.100 -0.051 0.000 0.963 30 R CB -0.509 29.760 30.300 -0.052 0.000 0.858 30 R HN 0.316 nan 8.270 nan 0.000 0.435 31 L N 0.899 122.132 121.223 0.016 0.000 1.978 31 L HA -0.248 4.100 4.340 0.014 0.000 0.218 31 L C 1.895 178.772 176.870 0.011 0.000 1.075 31 L CA 1.780 56.673 54.840 0.089 0.000 0.767 31 L CB -0.522 41.625 42.059 0.146 0.000 0.890 31 L HN 0.113 nan 8.230 nan 0.000 0.434 32 L N -1.446 119.791 121.223 0.023 0.000 2.127 32 L HA -0.171 4.177 4.340 0.014 0.000 0.211 32 L C 2.347 179.188 176.870 -0.048 0.000 1.089 32 L CA 1.270 56.118 54.840 0.014 0.000 0.757 32 L CB -1.025 41.069 42.059 0.059 0.000 0.899 32 L HN 0.155 nan 8.230 nan 0.000 0.434 33 V N -1.957 117.907 119.914 -0.083 0.000 2.426 33 V HA -0.098 4.030 4.120 0.014 0.000 0.242 33 V C 2.278 178.255 176.094 -0.196 0.000 1.036 33 V CA 0.880 63.117 62.300 -0.105 0.000 1.044 33 V CB 0.119 31.890 31.823 -0.086 0.000 0.688 33 V HN 0.160 nan 8.190 nan 0.000 0.462 34 V N -1.129 118.593 119.914 -0.319 0.000 2.515 34 V HA -0.125 4.003 4.120 0.014 0.000 0.250 34 V C 0.695 176.295 176.094 -0.822 0.000 1.058 34 V CA 1.372 63.311 62.300 -0.601 0.000 1.064 34 V CB -0.666 30.682 31.823 -0.792 0.000 0.675 34 V HN 0.634 nan 8.190 nan 0.000 0.461 35 Y N -0.829 119.232 120.300 -0.397 0.000 2.662 35 Y HA 0.417 4.975 4.550 0.013 0.000 0.358 35 Y C -1.943 173.440 175.900 -0.861 0.000 1.041 35 Y CA -3.091 54.410 58.100 -0.999 0.000 1.184 35 Y CB 0.386 38.195 38.460 -1.086 0.000 1.114 35 Y HN 0.127 nan 8.280 nan 0.000 0.650 36 P HA -0.201 nan 4.420 nan 0.000 0.220 36 P C 1.200 178.510 177.300 0.016 0.000 1.144 36 P CA 1.707 64.767 63.100 -0.067 0.000 0.800 36 P CB -0.078 31.656 31.700 0.057 0.000 0.772 37 W N 0.165 121.517 121.300 0.086 0.000 2.425 37 W HA -0.081 4.587 4.660 0.013 0.000 0.277 37 W C 1.616 178.137 176.519 0.004 0.000 1.231 37 W CA 1.440 58.798 57.345 0.021 0.000 1.248 37 W CB -2.549 26.915 29.460 0.007 0.000 1.117 37 W HN -0.078 nan 8.180 nan 0.000 0.568 38 T N -1.076 113.384 114.554 -0.157 0.000 2.977 38 T HA -0.217 4.142 4.350 0.014 0.000 0.271 38 T C 1.436 176.211 174.700 0.125 0.000 1.105 38 T CA 1.508 63.646 62.100 0.063 0.000 1.116 38 T CB -0.670 68.247 68.868 0.082 0.000 0.878 38 T HN 0.473 nan 8.240 nan 0.000 0.509 39 Q N 1.074 120.924 119.800 0.084 0.000 2.443 39 Q HA -0.107 4.241 4.340 0.014 0.000 0.213 39 Q C 2.482 178.447 176.000 -0.059 0.000 0.982 39 Q CA 0.988 56.860 55.803 0.115 0.000 0.894 39 Q CB -0.415 28.375 28.738 0.088 0.000 0.947 39 Q HN 0.760 nan 8.270 nan 0.000 0.480 40 R N 0.257 120.610 120.500 -0.245 0.000 2.152 40 R HA -0.133 4.215 4.340 0.014 0.000 0.232 40 R C 0.949 176.877 176.300 -0.620 0.000 1.117 40 R CA 1.405 57.231 56.100 -0.455 0.000 0.981 40 R CB -0.301 29.634 30.300 -0.607 0.000 0.870 40 R HN 0.214 nan 8.270 nan 0.000 0.451 41 F N -0.128 119.543 119.950 -0.465 0.000 2.797 41 F HA 0.246 4.780 4.527 0.011 0.000 0.302 41 F C 0.077 175.209 175.800 -1.113 0.000 1.130 41 F CA -0.092 57.423 58.000 -0.807 0.000 1.387 41 F CB 0.307 38.719 39.000 -0.980 0.000 1.107 41 F HN -0.123 nan 8.300 nan 0.000 0.577 42 F N -0.149 119.677 119.950 -0.206 0.000 2.564 42 F HA 0.340 4.874 4.527 0.011 0.000 0.329 42 F C 1.073 176.736 175.800 -0.229 0.000 1.458 42 F CA -1.016 56.679 58.000 -0.509 0.000 1.117 42 F CB -0.023 38.459 39.000 -0.863 0.000 1.383 42 F HN -0.157 nan 8.300 nan 0.000 0.571 43 E N 0.052 120.240 120.200 -0.020 0.000 2.371 43 E HA -0.075 4.283 4.350 0.014 0.000 0.194 43 E C 2.047 178.708 176.600 0.101 0.000 1.012 43 E CA 1.021 57.443 56.400 0.036 0.000 0.860 43 E CB 0.269 29.968 29.700 -0.001 0.000 0.811 43 E HN 0.508 nan 8.360 nan 0.000 0.502 44 S N 0.279 116.064 115.700 0.142 0.000 2.362 44 S HA -0.084 4.395 4.470 0.014 0.000 0.221 44 S C 1.790 176.605 174.600 0.358 0.000 1.032 44 S CA 0.189 58.523 58.200 0.223 0.000 0.973 44 S CB -0.661 62.678 63.200 0.233 0.000 0.849 44 S HN 0.046 nan 8.310 nan 0.000 0.465 45 F N 3.633 123.646 119.950 0.106 0.000 2.309 45 F HA 0.067 4.599 4.527 0.009 0.000 0.299 45 F C 2.016 177.845 175.800 0.048 0.000 1.030 45 F CA 0.629 58.672 58.000 0.072 0.000 1.410 45 F CB -1.679 37.361 39.000 0.066 0.000 1.110 45 F HN 0.653 nan 8.300 nan 0.000 0.556 46 G N -0.733 108.208 108.800 0.234 0.000 2.484 46 G HA2 -0.249 3.719 3.960 0.014 0.000 0.225 46 G HA3 -0.249 3.719 3.960 0.014 0.000 0.225 46 G C -0.688 174.282 174.900 0.117 0.000 1.250 46 G CA -0.302 44.878 45.100 0.132 0.000 0.926 46 G HN 0.196 nan 8.290 nan 0.000 0.581 47 D N 0.884 121.331 120.400 0.079 0.000 2.434 47 D HA 0.374 5.022 4.640 0.014 0.000 0.252 47 D C 1.188 177.530 176.300 0.070 0.000 1.185 47 D CA 0.347 54.384 54.000 0.062 0.000 0.886 47 D CB 0.406 41.230 40.800 0.040 0.000 1.148 47 D HN 0.442 nan 8.370 nan 0.000 0.483 48 L N 2.871 124.135 121.223 0.068 0.000 3.298 48 L HA 0.007 4.355 4.340 0.014 0.000 0.296 48 L C 2.063 178.961 176.870 0.046 0.000 1.237 48 L CA -0.106 54.774 54.840 0.067 0.000 1.038 48 L CB 0.222 42.339 42.059 0.097 0.000 1.423 48 L HN 0.354 nan 8.230 nan 0.000 0.605 49 S N -0.532 115.191 115.700 0.039 0.000 2.402 49 S HA -0.121 4.357 4.470 0.014 0.000 0.233 49 S C 1.056 175.669 174.600 0.021 0.000 1.030 49 S CA 1.489 59.706 58.200 0.029 0.000 1.003 49 S CB -0.454 62.762 63.200 0.026 0.000 0.813 49 S HN 0.523 nan 8.310 nan 0.000 0.477 50 T N -3.469 111.096 114.554 0.018 0.000 2.883 50 T HA 0.586 4.944 4.350 0.014 0.000 0.301 50 T C -2.720 171.983 174.700 0.004 0.000 1.158 50 T CA -1.729 60.377 62.100 0.009 0.000 1.007 50 T CB 1.655 70.526 68.868 0.006 0.000 1.186 50 T HN -0.172 nan 8.240 nan 0.000 0.499 51 P HA -0.138 nan 4.420 nan 0.000 0.217 51 P C 1.130 178.425 177.300 -0.009 0.000 1.158 51 P CA 1.307 64.399 63.100 -0.015 0.000 0.887 51 P CB 0.016 31.702 31.700 -0.023 0.000 0.792 52 D N -0.783 119.614 120.400 -0.006 0.000 2.095 52 D HA -0.160 4.489 4.640 0.014 0.000 0.192 52 D C 2.061 178.360 176.300 -0.000 0.000 0.990 52 D CA 1.807 55.804 54.000 -0.005 0.000 0.836 52 D CB -0.640 40.158 40.800 -0.004 0.000 0.979 52 D HN -0.003 nan 8.370 nan 0.000 0.447 53 A N 1.079 123.902 122.820 0.005 0.000 1.915 53 A HA -0.232 4.096 4.320 0.014 0.000 0.220 53 A C 2.609 180.202 177.584 0.015 0.000 1.198 53 A CA 2.127 54.171 52.037 0.011 0.000 0.647 53 A CB -1.072 17.940 19.000 0.019 0.000 0.825 53 A HN 0.176 nan 8.150 nan 0.000 0.456 54 V N -0.218 119.707 119.914 0.017 0.000 2.219 54 V HA -0.354 3.774 4.120 0.014 0.000 0.248 54 V C 2.672 178.772 176.094 0.011 0.000 1.053 54 V CA 2.279 64.593 62.300 0.024 0.000 1.009 54 V CB -0.711 31.123 31.823 0.018 0.000 0.636 54 V HN 0.554 nan 8.190 nan 0.000 0.445 55 M N 0.434 120.034 119.600 -0.000 0.000 2.144 55 M HA -0.141 4.347 4.480 0.014 0.000 0.260 55 M C 2.039 178.333 176.300 -0.010 0.000 1.067 55 M CA 2.166 57.462 55.300 -0.007 0.000 1.095 55 M CB -1.713 30.880 32.600 -0.011 0.000 1.365 55 M HN 0.503 nan 8.290 nan 0.000 0.406 56 G N -0.725 108.069 108.800 -0.010 0.000 2.986 56 G HA2 -0.059 3.909 3.960 0.014 0.000 0.213 56 G HA3 -0.059 3.909 3.960 0.014 0.000 0.213 56 G C 0.651 175.539 174.900 -0.020 0.000 1.156 56 G CA -0.307 44.784 45.100 -0.015 0.000 0.763 56 G HN 0.407 nan 8.290 nan 0.000 0.547 57 N N 1.634 120.326 118.700 -0.014 0.000 2.412 57 N HA 0.026 4.774 4.740 0.014 0.000 0.258 57 N C -0.917 174.557 175.510 -0.061 0.000 1.236 57 N CA -1.093 51.942 53.050 -0.025 0.000 0.882 57 N CB 2.032 40.521 38.487 0.003 0.000 1.066 57 N HN -0.023 nan 8.380 nan 0.000 0.465 58 P HA -0.159 nan 4.420 nan 0.000 0.215 58 P C 0.627 177.817 177.300 -0.184 0.000 1.153 58 P CA 1.682 64.719 63.100 -0.105 0.000 0.853 58 P CB 0.300 31.944 31.700 -0.092 0.000 0.788 59 K N -0.300 119.915 120.400 -0.307 0.000 2.148 59 K HA -0.025 4.303 4.320 0.014 0.000 0.204 59 K C 2.214 178.445 176.600 -0.615 0.000 1.050 59 K CA 0.927 56.807 56.287 -0.678 0.000 0.942 59 K CB -0.839 30.944 32.500 -1.195 0.000 0.724 59 K HN 0.015 nan 8.250 nan 0.000 0.446 60 V N 2.282 122.030 119.914 -0.276 0.000 2.231 60 V HA -0.319 3.809 4.120 0.014 0.000 0.248 60 V C 2.142 178.219 176.094 -0.028 0.000 1.054 60 V CA 1.965 64.243 62.300 -0.036 0.000 1.015 60 V CB -0.524 31.305 31.823 0.010 0.000 0.638 60 V HN 0.293 nan 8.190 nan 0.000 0.444 61 K N 0.367 120.732 120.400 -0.058 0.000 2.032 61 K HA -0.161 4.167 4.320 0.014 0.000 0.209 61 K C 2.301 178.878 176.600 -0.039 0.000 1.048 61 K CA 1.657 57.919 56.287 -0.042 0.000 0.927 61 K CB -0.639 31.833 32.500 -0.046 0.000 0.712 61 K HN 0.487 nan 8.250 nan 0.000 0.441 62 A N 0.914 123.690 122.820 -0.072 0.000 1.865 62 A HA -0.273 4.055 4.320 0.014 0.000 0.217 62 A C 2.086 179.677 177.584 0.012 0.000 1.191 62 A CA 2.130 54.139 52.037 -0.048 0.000 0.623 62 A CB -0.970 17.976 19.000 -0.089 0.000 0.826 62 A HN 0.463 nan 8.150 nan 0.000 0.444 63 H N -0.438 118.598 119.070 -0.056 0.000 2.319 63 H HA -0.050 4.514 4.556 0.013 0.000 0.299 63 H C 2.175 177.546 175.328 0.072 0.000 1.092 63 H CA 2.113 58.202 56.048 0.068 0.000 1.302 63 H CB -0.732 29.160 29.762 0.218 0.000 1.373 63 H HN 0.351 nan 8.280 nan 0.000 0.497 64 G N 0.449 109.247 108.800 -0.004 0.000 2.507 64 G HA2 -0.376 3.592 3.960 0.014 0.000 0.221 64 G HA3 -0.376 3.592 3.960 0.014 0.000 0.221 64 G C 1.706 176.576 174.900 -0.050 0.000 1.119 64 G CA 1.056 46.128 45.100 -0.046 0.000 0.751 64 G HN 0.499 nan 8.290 nan 0.000 0.574 65 K N 0.565 120.947 120.400 -0.030 0.000 2.062 65 K HA -0.025 4.304 4.320 0.014 0.000 0.205 65 K C 2.484 179.095 176.600 0.018 0.000 1.051 65 K CA 1.009 57.295 56.287 -0.001 0.000 0.941 65 K CB -0.161 32.340 32.500 0.000 0.000 0.719 65 K HN 0.222 nan 8.250 nan 0.000 0.440 66 K N 0.585 120.980 120.400 -0.008 0.000 2.002 66 K HA -0.124 4.204 4.320 0.014 0.000 0.209 66 K C 2.163 178.783 176.600 0.032 0.000 1.048 66 K CA 1.648 57.945 56.287 0.017 0.000 0.930 66 K CB -0.500 32.007 32.500 0.011 0.000 0.714 66 K HN -0.019 nan 8.250 nan 0.000 0.438 67 V N 2.595 122.471 119.914 -0.064 0.000 2.220 67 V HA -0.286 3.842 4.120 0.014 0.000 0.250 67 V C 2.433 178.616 176.094 0.148 0.000 1.056 67 V CA 1.779 64.087 62.300 0.014 0.000 1.016 67 V CB -0.550 31.229 31.823 -0.073 0.000 0.639 67 V HN 0.321 nan 8.190 nan 0.000 0.446 68 L N 0.305 121.604 121.223 0.127 0.000 2.201 68 L HA -0.072 4.276 4.340 0.014 0.000 0.212 68 L C 2.578 179.640 176.870 0.320 0.000 1.105 68 L CA 2.004 56.982 54.840 0.231 0.000 0.775 68 L CB -1.813 40.330 42.059 0.141 0.000 0.913 68 L HN 0.543 nan 8.230 nan 0.000 0.440 69 G N -0.218 108.712 108.800 0.218 0.000 2.421 69 G HA2 -0.259 3.709 3.960 0.014 0.000 0.216 69 G HA3 -0.259 3.709 3.960 0.014 0.000 0.216 69 G C 1.762 176.805 174.900 0.238 0.000 1.171 69 G CA 0.904 46.129 45.100 0.209 0.000 0.775 69 G HN 0.471 nan 8.290 nan 0.000 0.543 70 A N 0.216 123.179 122.820 0.239 0.000 1.933 70 A HA 0.071 4.399 4.320 0.014 0.000 0.218 70 A C 2.177 180.024 177.584 0.438 0.000 1.175 70 A CA 1.568 53.778 52.037 0.290 0.000 0.628 70 A CB -0.561 18.627 19.000 0.312 0.000 0.814 70 A HN 0.374 nan 8.150 nan 0.000 0.444 71 F N 1.199 121.290 119.950 0.234 0.000 2.126 71 F HA -0.167 4.367 4.527 0.013 0.000 0.299 71 F C 2.613 178.442 175.800 0.047 0.000 1.096 71 F CA 1.762 59.833 58.000 0.119 0.000 1.255 71 F CB -0.451 38.553 39.000 0.007 0.000 0.997 71 F HN 0.199 nan 8.300 nan 0.000 0.479 72 S N 0.193 116.126 115.700 0.389 0.000 2.356 72 S HA -0.201 4.277 4.470 0.014 0.000 0.223 72 S C 1.536 176.199 174.600 0.104 0.000 1.032 72 S CA 1.474 59.824 58.200 0.250 0.000 1.005 72 S CB -0.494 63.018 63.200 0.519 0.000 0.867 72 S HN 0.452 nan 8.310 nan 0.000 0.449 73 D N 1.023 121.505 120.400 0.136 0.000 2.190 73 D HA -0.076 4.572 4.640 0.014 0.000 0.200 73 D C 1.951 178.286 176.300 0.058 0.000 0.992 73 D CA 1.236 55.278 54.000 0.069 0.000 0.854 73 D CB -0.793 40.031 40.800 0.039 0.000 0.936 73 D HN 0.498 nan 8.370 nan 0.000 0.462 74 G N 0.175 109.018 108.800 0.071 0.000 2.430 74 G HA2 -0.123 3.845 3.960 0.014 0.000 0.216 74 G HA3 -0.123 3.845 3.960 0.014 0.000 0.216 74 G C 1.671 176.533 174.900 -0.063 0.000 1.146 74 G CA -0.002 45.165 45.100 0.111 0.000 0.793 74 G HN 0.197 nan 8.290 nan 0.000 0.537 75 L N 1.197 122.298 121.223 -0.203 0.000 2.081 75 L HA -0.119 4.229 4.340 0.014 0.000 0.212 75 L C 3.263 180.009 176.870 -0.207 0.000 1.080 75 L CA 1.666 56.347 54.840 -0.264 0.000 0.754 75 L CB -0.254 41.584 42.059 -0.368 0.000 0.893 75 L HN 0.274 nan 8.230 nan 0.000 0.433 76 A N -1.280 121.391 122.820 -0.248 0.000 1.972 76 A HA -0.164 4.164 4.320 0.014 0.000 0.219 76 A C 0.777 178.048 177.584 -0.522 0.000 1.169 76 A CA 1.396 53.176 52.037 -0.429 0.000 0.635 76 A CB -0.745 17.865 19.000 -0.649 0.000 0.810 76 A HN 0.629 nan 8.150 nan 0.000 0.446 77 H N -1.683 117.332 119.070 -0.091 0.000 2.551 77 H HA 0.385 4.949 4.556 0.014 0.000 0.238 77 H C 0.342 175.618 175.328 -0.087 0.000 1.345 77 H CA -0.609 55.387 56.048 -0.087 0.000 1.105 77 H CB 0.280 29.982 29.762 -0.101 0.000 1.805 77 H HN 0.167 nan 8.280 nan 0.000 0.553 78 L N 0.394 121.601 121.223 -0.028 0.000 2.549 78 L HA -0.063 4.285 4.340 0.014 0.000 0.230 78 L C 0.455 177.299 176.870 -0.044 0.000 1.162 78 L CA 1.481 56.283 54.840 -0.063 0.000 0.834 78 L CB 0.007 42.003 42.059 -0.104 0.000 0.947 78 L HN 0.441 nan 8.230 nan 0.000 0.452 79 D N -2.186 118.203 120.400 -0.019 0.000 2.431 79 D HA 0.126 4.774 4.640 0.014 0.000 0.213 79 D C 0.372 176.661 176.300 -0.019 0.000 1.130 79 D CA 0.225 54.211 54.000 -0.022 0.000 0.834 79 D CB 0.197 40.985 40.800 -0.020 0.000 0.985 79 D HN 0.199 nan 8.370 nan 0.000 0.504 80 N N -0.467 118.227 118.700 -0.009 0.000 2.471 80 N HA 0.198 4.946 4.740 0.014 0.000 0.270 80 N C 0.923 176.412 175.510 -0.036 0.000 1.490 80 N CA 0.043 53.072 53.050 -0.035 0.000 0.850 80 N CB 0.830 39.290 38.487 -0.044 0.000 1.411 80 N HN -0.100 nan 8.380 nan 0.000 0.488 81 L N 0.291 121.506 121.223 -0.013 0.000 2.089 81 L HA -0.256 4.092 4.340 0.014 0.000 0.213 81 L C 2.180 179.088 176.870 0.065 0.000 1.079 81 L CA 1.599 56.460 54.840 0.035 0.000 0.758 81 L CB -0.058 41.993 42.059 -0.013 0.000 0.891 81 L HN 0.307 nan 8.230 nan 0.000 0.433 82 K N -0.812 119.571 120.400 -0.028 0.000 2.005 82 K HA -0.071 4.257 4.320 0.014 0.000 0.206 82 K C 2.075 178.648 176.600 -0.045 0.000 1.044 82 K CA 1.041 57.290 56.287 -0.062 0.000 0.942 82 K CB -0.498 31.870 32.500 -0.219 0.000 0.727 82 K HN 0.362 nan 8.250 nan 0.000 0.439 83 G N 1.030 109.780 108.800 -0.084 0.000 2.574 83 G HA2 -0.329 3.639 3.960 0.014 0.000 0.220 83 G HA3 -0.329 3.639 3.960 0.014 0.000 0.220 83 G C 1.496 176.315 174.900 -0.136 0.000 1.173 83 G CA 1.923 46.964 45.100 -0.099 0.000 0.772 83 G HN 0.280 nan 8.290 nan 0.000 0.585 84 T N 0.974 115.411 114.554 -0.195 0.000 2.622 84 T HA -0.114 4.244 4.350 0.014 0.000 0.266 84 T C 1.843 176.284 174.700 -0.431 0.000 1.047 84 T CA 1.363 63.238 62.100 -0.376 0.000 1.159 84 T CB -0.360 68.241 68.868 -0.444 0.000 0.863 84 T HN 0.242 nan 8.240 nan 0.000 0.422 85 F N 1.153 121.046 119.950 -0.094 0.000 2.731 85 F HA 0.446 4.980 4.527 0.012 0.000 0.304 85 F C 2.115 177.902 175.800 -0.021 0.000 1.133 85 F CA -0.411 57.548 58.000 -0.068 0.000 1.380 85 F CB -0.671 38.264 39.000 -0.110 0.000 1.079 85 F HN 0.113 nan 8.300 nan 0.000 0.550 86 A N -0.056 122.805 122.820 0.069 0.000 1.917 86 A HA -0.208 4.120 4.320 0.014 0.000 0.219 86 A C 2.321 179.946 177.584 0.068 0.000 1.182 86 A CA 2.494 54.576 52.037 0.075 0.000 0.633 86 A CB -1.060 17.955 19.000 0.024 0.000 0.819 86 A HN 0.326 nan 8.150 nan 0.000 0.448 87 T N -0.041 114.535 114.554 0.036 0.000 2.896 87 T HA 0.059 4.418 4.350 0.014 0.000 0.263 87 T C 1.787 176.540 174.700 0.088 0.000 1.050 87 T CA 1.130 63.249 62.100 0.033 0.000 1.140 87 T CB -0.227 68.639 68.868 -0.004 0.000 0.877 87 T HN 0.347 nan 8.240 nan 0.000 0.457 88 L N 0.552 121.868 121.223 0.156 0.000 2.072 88 L HA -0.032 4.316 4.340 0.014 0.000 0.205 88 L C 2.876 179.986 176.870 0.400 0.000 1.079 88 L CA 0.743 55.768 54.840 0.308 0.000 0.752 88 L CB -0.600 41.705 42.059 0.410 0.000 0.906 88 L HN 0.269 nan 8.230 nan 0.000 0.436 89 S N 0.091 115.945 115.700 0.256 0.000 2.359 89 S HA -0.259 4.219 4.470 0.014 0.000 0.223 89 S C 1.822 176.492 174.600 0.116 0.000 1.039 89 S CA 1.839 60.179 58.200 0.233 0.000 1.042 89 S CB -0.141 63.193 63.200 0.223 0.000 0.915 89 S HN 0.432 nan 8.310 nan 0.000 0.439 90 E N 0.110 120.350 120.200 0.067 0.000 2.110 90 E HA -0.171 4.187 4.350 0.014 0.000 0.193 90 E C 2.127 178.718 176.600 -0.016 0.000 0.988 90 E CA 1.355 57.746 56.400 -0.014 0.000 0.804 90 E CB -0.266 29.427 29.700 -0.013 0.000 0.745 90 E HN 0.500 nan 8.360 nan 0.000 0.458 91 L N 0.083 121.326 121.223 0.035 0.000 2.131 91 L HA -0.087 4.261 4.340 0.014 0.000 0.206 91 L C 1.883 178.711 176.870 -0.071 0.000 1.087 91 L CA 1.733 56.552 54.840 -0.035 0.000 0.767 91 L CB -0.208 41.813 42.059 -0.063 0.000 0.917 91 L HN 0.010 nan 8.230 nan 0.000 0.441 92 H N -1.763 117.315 119.070 0.015 0.000 2.456 92 H HA -0.156 4.410 4.556 0.017 0.000 0.296 92 H C 2.297 177.613 175.328 -0.021 0.000 1.079 92 H CA 1.669 57.772 56.048 0.091 0.000 1.322 92 H CB -0.488 29.511 29.762 0.395 0.000 1.388 92 H HN 0.548 nan 8.280 nan 0.000 0.538 93 C N 0.505 119.686 119.300 -0.198 0.000 2.863 93 C HA -0.103 4.365 4.460 0.014 0.000 0.288 93 C C 2.265 177.244 174.990 -0.019 0.000 1.289 93 C CA 1.026 59.799 59.018 -0.409 0.000 1.720 93 C CB -0.514 26.804 27.740 -0.704 0.000 2.153 93 C HN 0.526 nan 8.230 nan 0.000 0.497 94 D N 0.125 120.520 120.400 -0.009 0.000 2.221 94 D HA -0.084 4.564 4.640 0.014 0.000 0.204 94 D C 1.970 178.267 176.300 -0.005 0.000 0.982 94 D CA 1.371 55.419 54.000 0.080 0.000 0.857 94 D CB -0.127 40.717 40.800 0.072 0.000 0.934 94 D HN 0.517 nan 8.370 nan 0.000 0.475 95 K N -1.507 118.761 120.400 -0.220 0.000 2.493 95 K HA 0.316 4.644 4.320 0.014 0.000 0.201 95 K C 1.768 178.006 176.600 -0.602 0.000 1.355 95 K CA -0.023 56.061 56.287 -0.339 0.000 0.953 95 K CB 0.649 33.058 32.500 -0.153 0.000 1.316 95 K HN -0.040 nan 8.250 nan 0.000 0.522 96 L N 0.304 121.253 121.223 -0.456 0.000 2.249 96 L HA 0.091 4.439 4.340 0.014 0.000 0.207 96 L C -0.340 176.375 176.870 -0.259 0.000 1.090 96 L CA 0.302 54.953 54.840 -0.314 0.000 0.802 96 L CB -0.360 41.578 42.059 -0.201 0.000 0.947 96 L HN 0.414 nan 8.230 nan 0.000 0.453 97 H N -0.591 118.530 119.070 0.084 0.000 2.750 97 H HA -0.089 4.475 4.556 0.013 0.000 0.327 97 H C -0.564 174.893 175.328 0.216 0.000 1.199 97 H CA 0.052 56.188 56.048 0.148 0.000 1.149 97 H CB -2.253 27.591 29.762 0.136 0.000 1.543 97 H HN 0.017 nan 8.280 nan 0.000 0.427 98 V N 1.559 121.583 119.914 0.183 0.000 2.350 98 V HA 0.069 4.197 4.120 0.014 0.000 0.276 98 V C 0.900 176.979 176.094 -0.025 0.000 1.028 98 V CA -0.726 61.489 62.300 -0.142 0.000 0.860 98 V CB 1.799 33.406 31.823 -0.361 0.000 0.990 98 V HN 0.395 nan 8.190 nan 0.000 0.453 99 D N 7.910 128.305 120.400 -0.008 0.000 2.434 99 D HA 0.084 4.732 4.640 0.014 0.000 0.252 99 D C -1.491 174.477 176.300 -0.552 0.000 1.185 99 D CA -1.681 52.223 54.000 -0.160 0.000 0.886 99 D CB 1.667 42.474 40.800 0.012 0.000 1.148 99 D HN 0.232 nan 8.370 nan 0.000 0.483 100 P HA -0.167 nan 4.420 nan 0.000 0.225 100 P C 0.866 177.771 177.300 -0.659 0.000 1.141 100 P CA 0.772 63.254 63.100 -1.030 0.000 0.774 100 P CB 0.283 31.515 31.700 -0.779 0.000 0.760 101 E N 0.083 120.040 120.200 -0.405 0.000 2.072 101 E HA -0.176 4.182 4.350 0.014 0.000 0.191 101 E C 1.807 178.306 176.600 -0.169 0.000 0.985 101 E CA 1.245 57.524 56.400 -0.202 0.000 0.801 101 E CB -0.981 28.659 29.700 -0.101 0.000 0.750 101 E HN 0.094 nan 8.360 nan 0.000 0.452 102 N N -0.002 118.561 118.700 -0.228 0.000 2.094 102 N HA -0.180 4.568 4.740 0.014 0.000 0.191 102 N C 1.535 177.055 175.510 0.015 0.000 1.023 102 N CA 1.282 54.260 53.050 -0.120 0.000 0.857 102 N CB -0.506 37.868 38.487 -0.188 0.000 1.013 102 N HN 0.219 nan 8.380 nan 0.000 0.426 103 F N 1.330 121.253 119.950 -0.046 0.000 2.236 103 F HA -0.096 4.438 4.527 0.012 0.000 0.302 103 F C 2.295 178.081 175.800 -0.023 0.000 1.073 103 F CA 0.712 58.682 58.000 -0.050 0.000 1.336 103 F CB -0.716 38.219 39.000 -0.108 0.000 1.040 103 F HN 0.055 nan 8.300 nan 0.000 0.507 104 R N -0.236 120.337 120.500 0.122 0.000 2.100 104 R HA 0.032 4.380 4.340 0.014 0.000 0.220 104 R C 2.240 178.562 176.300 0.038 0.000 1.091 104 R CA 0.613 56.753 56.100 0.067 0.000 0.986 104 R CB -0.421 29.893 30.300 0.024 0.000 0.888 104 R HN 0.295 nan 8.270 nan 0.000 0.444 105 L N 0.541 121.753 121.223 -0.019 0.000 2.017 105 L HA -0.186 4.162 4.340 0.014 0.000 0.208 105 L C 2.395 179.311 176.870 0.076 0.000 1.073 105 L CA 0.867 55.646 54.840 -0.100 0.000 0.745 105 L CB -0.453 41.426 42.059 -0.300 0.000 0.894 105 L HN 0.178 nan 8.230 nan 0.000 0.432 106 L N 0.379 121.669 121.223 0.112 0.000 1.989 106 L HA -0.131 4.217 4.340 0.014 0.000 0.211 106 L C 2.408 179.347 176.870 0.115 0.000 1.071 106 L CA 2.255 57.176 54.840 0.136 0.000 0.749 106 L CB -1.070 41.091 42.059 0.169 0.000 0.890 106 L HN 0.166 nan 8.230 nan 0.000 0.431 107 G N -0.897 107.982 108.800 0.131 0.000 2.442 107 G HA2 -0.315 3.653 3.960 0.014 0.000 0.219 107 G HA3 -0.315 3.653 3.960 0.014 0.000 0.219 107 G C 1.416 176.394 174.900 0.130 0.000 1.141 107 G CA 0.990 46.175 45.100 0.142 0.000 0.763 107 G HN 0.477 nan 8.290 nan 0.000 0.554 108 N N 0.294 119.070 118.700 0.127 0.000 2.135 108 N HA -0.070 4.678 4.740 0.014 0.000 0.186 108 N C 2.387 177.974 175.510 0.129 0.000 1.027 108 N CA 1.045 54.178 53.050 0.137 0.000 0.849 108 N CB -0.634 37.937 38.487 0.140 0.000 1.002 108 N HN 0.181 nan 8.380 nan 0.000 0.425 109 V N 1.999 121.996 119.914 0.138 0.000 2.287 109 V HA -0.204 3.924 4.120 0.014 0.000 0.248 109 V C 2.441 178.557 176.094 0.037 0.000 1.053 109 V CA 1.173 63.533 62.300 0.100 0.000 1.027 109 V CB -0.633 31.268 31.823 0.130 0.000 0.646 109 V HN 0.200 nan 8.190 nan 0.000 0.447 110 L N 0.349 121.588 121.223 0.026 0.000 1.990 110 L HA -0.162 4.186 4.340 0.014 0.000 0.213 110 L C 2.375 179.216 176.870 -0.048 0.000 1.072 110 L CA 2.056 56.877 54.840 -0.032 0.000 0.755 110 L CB -0.825 41.185 42.059 -0.081 0.000 0.889 110 L HN 0.143 nan 8.230 nan 0.000 0.432 111 V N -1.117 118.821 119.914 0.039 0.000 2.469 111 V HA -0.347 3.781 4.120 0.014 0.000 0.251 111 V C 2.667 178.758 176.094 -0.006 0.000 1.064 111 V CA 1.728 64.083 62.300 0.090 0.000 1.066 111 V CB -0.824 31.169 31.823 0.283 0.000 0.667 111 V HN 0.676 nan 8.190 nan 0.000 0.461 112 C N -1.085 118.226 119.300 0.017 0.000 2.476 112 C HA -0.075 4.393 4.460 0.014 0.000 0.278 112 C C 2.720 177.683 174.990 -0.044 0.000 1.274 112 C CA 0.814 59.837 59.018 0.008 0.000 1.713 112 C CB -0.599 27.145 27.740 0.007 0.000 2.039 112 C HN 0.430 nan 8.230 nan 0.000 0.484 113 V N 1.109 120.986 119.914 -0.061 0.000 2.255 113 V HA -0.254 3.874 4.120 0.014 0.000 0.247 113 V C 2.387 178.427 176.094 -0.089 0.000 1.051 113 V CA 1.995 64.271 62.300 -0.040 0.000 1.018 113 V CB -0.752 31.040 31.823 -0.053 0.000 0.641 113 V HN 0.532 nan 8.190 nan 0.000 0.445 114 L N -0.023 121.040 121.223 -0.266 0.000 1.978 114 L HA -0.295 4.053 4.340 0.014 0.000 0.218 114 L C 2.742 179.379 176.870 -0.388 0.000 1.075 114 L CA 2.164 56.732 54.840 -0.453 0.000 0.767 114 L CB -1.012 40.484 42.059 -0.938 0.000 0.890 114 L HN 0.423 nan 8.230 nan 0.000 0.434 115 A N -1.383 121.105 122.820 -0.553 0.000 1.940 115 A HA -0.279 4.049 4.320 0.014 0.000 0.219 115 A C 2.226 179.864 177.584 0.090 0.000 1.176 115 A CA 1.831 53.794 52.037 -0.123 0.000 0.631 115 A CB -0.990 18.095 19.000 0.142 0.000 0.814 115 A HN 0.614 nan 8.150 nan 0.000 0.446 116 H N -2.191 116.850 119.070 -0.048 0.000 2.326 116 H HA -0.175 4.389 4.556 0.013 0.000 0.301 116 H C 2.173 177.457 175.328 -0.074 0.000 1.081 116 H CA 1.595 57.618 56.048 -0.040 0.000 1.334 116 H CB -0.278 29.455 29.762 -0.049 0.000 1.385 116 H HN 0.668 nan 8.280 nan 0.000 0.504 117 H N -0.304 118.617 119.070 -0.247 0.000 2.395 117 H HA -0.098 4.466 4.556 0.014 0.000 0.299 117 H C 1.244 176.158 175.328 -0.690 0.000 1.070 117 H CA 1.412 57.143 56.048 -0.529 0.000 1.356 117 H CB -0.022 29.375 29.762 -0.610 0.000 1.401 117 H HN 0.343 nan 8.280 nan 0.000 0.524 118 F N -0.005 119.970 119.950 0.042 0.000 2.746 118 F HA 0.198 4.733 4.527 0.013 0.000 0.297 118 F C 1.994 177.824 175.800 0.050 0.000 1.113 118 F CA 0.477 58.508 58.000 0.051 0.000 1.367 118 F CB 0.007 39.044 39.000 0.062 0.000 1.111 118 F HN 0.280 nan 8.300 nan 0.000 0.590 119 G N 1.348 110.226 108.800 0.129 0.000 2.632 119 G HA2 -0.507 3.461 3.960 0.014 0.000 0.322 119 G HA3 -0.507 3.461 3.960 0.014 0.000 0.322 119 G C 1.284 176.295 174.900 0.184 0.000 1.326 119 G CA 0.789 45.960 45.100 0.118 0.000 0.986 119 G HN 0.388 nan 8.290 nan 0.000 0.541 120 K N 0.707 121.187 120.400 0.132 0.000 2.448 120 K HA -0.178 4.150 4.320 0.014 0.000 0.200 120 K C 2.198 178.885 176.600 0.146 0.000 1.045 120 K CA 2.338 58.697 56.287 0.120 0.000 0.933 120 K CB -0.178 32.368 32.500 0.078 0.000 0.755 120 K HN 0.628 nan 8.250 nan 0.000 0.481 121 E N -0.540 119.781 120.200 0.201 0.000 2.170 121 E HA -0.090 4.268 4.350 0.014 0.000 0.191 121 E C -0.317 176.434 176.600 0.251 0.000 0.981 121 E CA 0.068 56.595 56.400 0.212 0.000 0.830 121 E CB 0.129 29.990 29.700 0.267 0.000 0.775 121 E HN 0.217 nan 8.360 nan 0.000 0.470 122 F N 2.963 122.987 119.950 0.124 0.000 2.652 122 F HA 0.069 4.604 4.527 0.014 0.000 0.352 122 F C 0.129 175.976 175.800 0.079 0.000 1.259 122 F CA -0.237 57.814 58.000 0.085 0.000 1.249 122 F CB -0.456 38.605 39.000 0.102 0.000 1.628 122 F HN -0.202 nan 8.300 nan 0.000 0.654 123 T N 2.269 116.814 114.554 -0.015 0.000 2.828 123 T HA 0.246 4.604 4.350 0.014 0.000 0.290 123 T C -1.576 173.029 174.700 -0.159 0.000 1.019 123 T CA -1.614 60.459 62.100 -0.044 0.000 1.031 123 T CB 1.287 70.149 68.868 -0.010 0.000 1.001 123 T HN 0.160 nan 8.240 nan 0.000 0.531 124 P HA -0.118 nan 4.420 nan 0.000 0.217 124 P C -1.417 175.820 177.300 -0.105 0.000 1.162 124 P CA 1.645 64.697 63.100 -0.081 0.000 0.901 124 P CB -1.064 30.618 31.700 -0.030 0.000 0.793 125 P HA -0.090 nan 4.420 nan 0.000 0.218 125 P C 1.424 178.666 177.300 -0.097 0.000 1.149 125 P CA 1.149 64.207 63.100 -0.070 0.000 0.817 125 P CB -0.430 31.246 31.700 -0.040 0.000 0.785 126 V N -0.264 119.558 119.914 -0.155 0.000 2.591 126 V HA -0.176 3.952 4.120 0.014 0.000 0.249 126 V C 2.742 178.698 176.094 -0.230 0.000 1.053 126 V CA 1.442 63.664 62.300 -0.129 0.000 1.068 126 V CB -1.174 30.599 31.823 -0.082 0.000 0.689 126 V HN 0.153 nan 8.190 nan 0.000 0.462 127 Q N 0.448 119.908 119.800 -0.566 0.000 2.050 127 Q HA -0.220 4.128 4.340 0.014 0.000 0.202 127 Q C 2.321 178.263 176.000 -0.096 0.000 0.980 127 Q CA 2.039 57.511 55.803 -0.552 0.000 0.840 127 Q CB -0.290 28.180 28.738 -0.447 0.000 0.898 127 Q HN 0.592 nan 8.270 nan 0.000 0.424 128 A N 1.155 123.917 122.820 -0.096 0.000 1.869 128 A HA -0.268 4.061 4.320 0.014 0.000 0.218 128 A C 2.352 179.924 177.584 -0.019 0.000 1.203 128 A CA 2.383 54.399 52.037 -0.034 0.000 0.638 128 A CB -1.372 17.604 19.000 -0.041 0.000 0.831 128 A HN 0.611 nan 8.150 nan 0.000 0.450 129 A N -2.084 120.710 122.820 -0.043 0.000 1.940 129 A HA -0.125 4.203 4.320 0.014 0.000 0.219 129 A C 2.096 179.614 177.584 -0.109 0.000 1.176 129 A CA 1.740 53.723 52.037 -0.089 0.000 0.631 129 A CB -0.779 18.147 19.000 -0.123 0.000 0.814 129 A HN 0.635 nan 8.150 nan 0.000 0.446 130 Y N -0.330 119.984 120.300 0.023 0.000 2.457 130 Y HA -0.111 4.447 4.550 0.013 0.000 0.292 130 Y C 2.737 178.708 175.900 0.120 0.000 1.125 130 Y CA 1.334 59.509 58.100 0.124 0.000 1.254 130 Y CB 0.081 38.716 38.460 0.291 0.000 1.012 130 Y HN 0.294 nan 8.280 nan 0.000 0.555 131 Q N 0.567 120.480 119.800 0.188 0.000 2.079 131 Q HA -0.154 4.194 4.340 0.014 0.000 0.200 131 Q C 1.994 178.044 176.000 0.083 0.000 0.974 131 Q CA 1.284 57.170 55.803 0.137 0.000 0.840 131 Q CB -0.215 28.579 28.738 0.093 0.000 0.898 131 Q HN 0.490 nan 8.270 nan 0.000 0.430 132 K N 0.033 120.455 120.400 0.036 0.000 2.032 132 K HA -0.103 4.225 4.320 0.014 0.000 0.209 132 K C 2.214 178.804 176.600 -0.017 0.000 1.048 132 K CA 1.435 57.720 56.287 -0.003 0.000 0.927 132 K CB -0.255 32.224 32.500 -0.034 0.000 0.712 132 K HN 0.007 nan 8.250 nan 0.000 0.441 133 V N 1.823 121.721 119.914 -0.027 0.000 2.295 133 V HA -0.242 3.886 4.120 0.014 0.000 0.246 133 V C 2.534 178.625 176.094 -0.005 0.000 1.049 133 V CA 1.992 64.256 62.300 -0.060 0.000 1.024 133 V CB -0.662 31.097 31.823 -0.106 0.000 0.648 133 V HN 0.246 nan 8.190 nan 0.000 0.447 134 V N -0.425 119.568 119.914 0.132 0.000 2.295 134 V HA -0.184 3.944 4.120 0.014 0.000 0.246 134 V C 2.543 178.672 176.094 0.058 0.000 1.049 134 V CA 1.959 64.365 62.300 0.177 0.000 1.024 134 V CB -1.646 30.334 31.823 0.261 0.000 0.648 134 V HN 0.395 nan 8.190 nan 0.000 0.447 135 A N 1.613 124.462 122.820 0.048 0.000 1.873 135 A HA -0.074 4.254 4.320 0.014 0.000 0.218 135 A C 2.492 180.066 177.584 -0.018 0.000 1.193 135 A CA 2.605 54.656 52.037 0.023 0.000 0.629 135 A CB -1.754 17.261 19.000 0.024 0.000 0.826 135 A HN 0.815 nan 8.150 nan 0.000 0.447 136 G N -0.828 107.946 108.800 -0.043 0.000 2.469 136 G HA2 -0.151 3.817 3.960 0.014 0.000 0.220 136 G HA3 -0.151 3.817 3.960 0.014 0.000 0.220 136 G C 1.474 176.289 174.900 -0.142 0.000 1.136 136 G CA 1.488 46.539 45.100 -0.081 0.000 0.759 136 G HN 0.393 nan 8.290 nan 0.000 0.562 137 V N 1.244 121.033 119.914 -0.209 0.000 2.346 137 V HA -0.002 4.127 4.120 0.014 0.000 0.244 137 V C 3.276 179.170 176.094 -0.333 0.000 1.037 137 V CA 1.744 63.801 62.300 -0.405 0.000 1.029 137 V CB -0.916 30.503 31.823 -0.673 0.000 0.663 137 V HN 0.466 nan 8.190 nan 0.000 0.454 138 A N 1.265 123.995 122.820 -0.149 0.000 1.873 138 A HA -0.273 4.056 4.320 0.014 0.000 0.218 138 A C 2.059 179.659 177.584 0.026 0.000 1.193 138 A CA 2.352 54.384 52.037 -0.008 0.000 0.629 138 A CB -0.839 18.212 19.000 0.086 0.000 0.826 138 A HN 0.613 nan 8.150 nan 0.000 0.447 139 N N 0.671 119.375 118.700 0.007 0.000 2.104 139 N HA -0.129 4.619 4.740 0.014 0.000 0.190 139 N C 1.788 177.332 175.510 0.057 0.000 1.024 139 N CA 1.715 54.792 53.050 0.044 0.000 0.853 139 N CB -0.748 37.759 38.487 0.034 0.000 1.008 139 N HN 0.507 nan 8.380 nan 0.000 0.424 140 A N 0.977 123.776 122.820 -0.035 0.000 1.969 140 A HA 0.005 4.333 4.320 0.014 0.000 0.218 140 A C 2.244 179.858 177.584 0.049 0.000 1.169 140 A CA 0.760 52.798 52.037 0.002 0.000 0.635 140 A CB -0.579 18.415 19.000 -0.009 0.000 0.810 140 A HN 0.238 nan 8.150 nan 0.000 0.445 141 L N -1.379 119.780 121.223 -0.107 0.000 2.418 141 L HA -0.003 4.346 4.340 0.014 0.000 0.218 141 L C 2.565 179.619 176.870 0.306 0.000 1.125 141 L CA 0.745 55.509 54.840 -0.127 0.000 0.835 141 L CB -0.139 41.406 42.059 -0.857 0.000 0.953 141 L HN 0.467 nan 8.230 nan 0.000 0.454 142 A N -2.085 120.934 122.820 0.332 0.000 2.115 142 A HA -0.126 4.202 4.320 0.014 0.000 0.211 142 A C 2.020 179.857 177.584 0.422 0.000 1.169 142 A CA 0.064 52.313 52.037 0.353 0.000 0.787 142 A CB -0.565 18.485 19.000 0.083 0.000 0.858 142 A HN 0.391 nan 8.150 nan 0.000 0.474 143 H N 0.185 119.397 119.070 0.237 0.000 2.431 143 H HA -0.129 4.435 4.556 0.013 0.000 0.297 143 H C 0.634 176.072 175.328 0.183 0.000 1.115 143 H CA 1.769 57.917 56.048 0.167 0.000 1.277 143 H CB 0.292 30.114 29.762 0.100 0.000 1.372 143 H HN 0.251 nan 8.280 nan 0.000 0.516 144 K N -0.019 120.478 120.400 0.162 0.000 2.399 144 K HA 0.096 4.424 4.320 0.014 0.000 0.204 144 K C -0.866 175.788 176.600 0.089 0.000 1.023 144 K CA -0.282 56.029 56.287 0.039 0.000 1.127 144 K CB -0.099 32.424 32.500 0.039 0.000 0.856 144 K HN 0.155 nan 8.250 nan 0.000 0.514 145 Y N 1.194 121.563 120.300 0.115 0.000 2.497 145 Y HA 0.134 4.693 4.550 0.015 0.000 0.334 145 Y C 0.974 177.007 175.900 0.222 0.000 1.199 145 Y CA 0.615 58.829 58.100 0.189 0.000 1.425 145 Y CB 0.355 38.882 38.460 0.110 0.000 1.291 145 Y HN 0.330 nan 8.280 nan 0.000 0.562 146 H N 0.000 119.137 119.070 0.112 0.000 2.539 146 H HA 0.000 4.563 4.556 0.012 0.000 0.296 146 H CA 0.000 56.082 56.048 0.056 0.000 1.023 146 H CB 0.000 29.769 29.762 0.011 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496