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 2h19_1_A DATA FIRST_RESID 40 DATA SEQUENCE SDAPNFVLED TNGKRIELSD LKGKGVFLNF WGTWCEPAKK EFPYMANQYK DATA SEQUENCE HFKSQGVEIV AVNVGESKIA VHNFMKSYGV NFPVVLDTDR QVLDAYDVSP DATA SEQUENCE LPTTFLINPE GKVVKVVTGT MTESMIHDYM NLIKPGET 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 40 S HA 0.000 nan 4.470 nan 0.000 0.327 40 S C 0.000 174.605 174.600 0.009 0.000 1.055 40 S CA 0.000 58.206 58.200 0.010 0.000 1.107 40 S CB 0.000 63.209 63.200 0.015 0.000 0.593 41 D N 2.999 123.396 120.400 -0.006 0.000 2.525 41 D HA 0.248 4.876 4.640 -0.019 0.000 0.235 41 D C 0.585 176.869 176.300 -0.027 0.000 1.137 41 D CA 0.593 54.586 54.000 -0.010 0.000 0.868 41 D CB 0.756 41.544 40.800 -0.020 0.000 1.180 41 D HN 0.684 nan 8.370 nan 0.000 0.465 42 A N 3.992 126.815 122.820 0.005 0.000 2.362 42 A HA 0.400 4.708 4.320 -0.019 0.000 0.276 42 A C -2.083 175.477 177.584 -0.039 0.000 1.153 42 A CA -1.230 50.814 52.037 0.012 0.000 0.813 42 A CB 0.075 19.164 19.000 0.148 0.000 1.081 42 A HN 0.279 nan 8.150 nan 0.000 0.507 43 P HA 0.005 nan 4.420 nan 0.000 0.261 43 P C -0.189 177.182 177.300 0.119 0.000 1.183 43 P CA 0.122 63.124 63.100 -0.163 0.000 0.761 43 P CB 0.317 31.735 31.700 -0.470 0.000 0.785 44 N N 2.716 121.462 118.700 0.077 0.000 2.503 44 N HA 0.458 5.187 4.740 -0.019 0.000 0.267 44 N C -0.811 174.820 175.510 0.202 0.000 1.214 44 N CA -0.005 53.082 53.050 0.062 0.000 0.959 44 N CB -0.022 38.460 38.487 -0.009 0.000 1.142 44 N HN 0.297 nan 8.380 nan 0.000 0.455 45 F N -0.844 119.151 119.950 0.074 0.000 2.713 45 F HA 0.636 5.150 4.527 -0.020 0.000 0.311 45 F C -1.731 174.098 175.800 0.048 0.000 1.141 45 F CA -1.149 56.894 58.000 0.071 0.000 0.939 45 F CB 0.667 39.737 39.000 0.116 0.000 1.325 45 F HN 0.060 nan 8.300 nan 0.000 0.453 46 V N 3.313 123.393 119.914 0.277 0.000 2.483 46 V HA 0.675 4.784 4.120 -0.019 0.000 0.297 46 V C -0.529 175.726 176.094 0.269 0.000 1.027 46 V CA -0.545 61.858 62.300 0.171 0.000 0.855 46 V CB 1.465 33.337 31.823 0.082 0.000 0.995 46 V HN 0.792 nan 8.190 nan 0.000 0.424 47 L N 3.077 124.461 121.223 0.268 0.000 2.376 47 L HA 0.622 4.950 4.340 -0.019 0.000 0.258 47 L C -0.244 176.701 176.870 0.125 0.000 1.013 47 L CA -0.809 54.148 54.840 0.196 0.000 0.822 47 L CB 2.886 45.075 42.059 0.217 0.000 1.388 47 L HN 0.536 nan 8.230 nan 0.000 0.413 48 E N 0.970 121.222 120.200 0.087 0.000 2.283 48 E HA 0.155 4.493 4.350 -0.019 0.000 0.278 48 E C -1.159 175.481 176.600 0.067 0.000 1.027 48 E CA -0.647 55.793 56.400 0.068 0.000 0.843 48 E CB 1.291 31.023 29.700 0.053 0.000 1.062 48 E HN 0.471 nan 8.360 nan 0.000 0.401 49 D N 0.805 121.244 120.400 0.065 0.000 2.411 49 D HA -0.055 4.574 4.640 -0.019 0.000 0.251 49 D C 0.980 177.310 176.300 0.050 0.000 1.201 49 D CA -0.356 53.682 54.000 0.063 0.000 0.996 49 D CB 0.458 41.298 40.800 0.067 0.000 1.101 49 D HN 0.398 nan 8.370 nan 0.000 0.504 50 T N -2.620 111.955 114.554 0.035 0.000 3.098 50 T HA -0.075 4.263 4.350 -0.019 0.000 0.266 50 T C 0.721 175.497 174.700 0.125 0.000 1.145 50 T CA 0.366 62.465 62.100 -0.001 0.000 1.092 50 T CB -0.420 68.340 68.868 -0.180 0.000 0.908 50 T HN 0.354 nan 8.240 nan 0.000 0.526 51 N N 1.023 119.789 118.700 0.110 0.000 2.270 51 N HA 0.246 4.975 4.740 -0.019 0.000 0.198 51 N C 1.500 177.057 175.510 0.079 0.000 1.117 51 N CA 0.645 53.759 53.050 0.107 0.000 0.845 51 N CB 0.494 39.032 38.487 0.085 0.000 0.980 51 N HN 0.659 nan 8.380 nan 0.000 0.486 52 G N 1.112 109.954 108.800 0.071 0.000 2.159 52 G HA2 -0.310 3.639 3.960 -0.019 0.000 0.256 52 G HA3 -0.310 3.639 3.960 -0.019 0.000 0.256 52 G C 0.149 175.078 174.900 0.049 0.000 0.977 52 G CA 0.109 45.244 45.100 0.057 0.000 0.652 52 G HN 0.411 nan 8.290 nan 0.000 0.531 53 K N 0.777 121.207 120.400 0.051 0.000 2.297 53 K HA 0.408 4.717 4.320 -0.019 0.000 0.286 53 K C 0.845 177.473 176.600 0.046 0.000 1.053 53 K CA -0.806 55.508 56.287 0.045 0.000 0.940 53 K CB 0.349 32.875 32.500 0.044 0.000 1.019 53 K HN 0.252 nan 8.250 nan 0.000 0.475 54 R N 5.118 125.642 120.500 0.039 0.000 2.458 54 R HA 0.072 4.401 4.340 -0.019 0.000 0.303 54 R C -0.576 175.742 176.300 0.031 0.000 1.013 54 R CA 0.242 56.365 56.100 0.039 0.000 1.026 54 R CB 0.185 30.503 30.300 0.030 0.000 0.948 54 R HN 0.577 nan 8.270 nan 0.000 0.417 55 I N 4.081 124.673 120.570 0.037 0.000 2.382 55 I HA 0.190 4.349 4.170 -0.019 0.000 0.286 55 I C -0.272 175.816 176.117 -0.049 0.000 1.002 55 I CA -0.543 60.762 61.300 0.008 0.000 1.135 55 I CB 1.853 39.874 38.000 0.036 0.000 1.288 55 I HN 0.605 nan 8.210 nan 0.000 0.448 56 E N 5.193 125.334 120.200 -0.098 0.000 2.151 56 E HA 0.181 4.519 4.350 -0.019 0.000 0.275 56 E C 0.433 176.868 176.600 -0.274 0.000 0.936 56 E CA -0.642 55.649 56.400 -0.181 0.000 0.777 56 E CB 1.789 31.430 29.700 -0.099 0.000 1.108 56 E HN 0.584 nan 8.360 nan 0.000 0.401 57 L N 4.294 125.202 121.223 -0.526 0.000 2.012 57 L HA -0.201 4.128 4.340 -0.019 0.000 0.210 57 L C 2.057 178.800 176.870 -0.211 0.000 1.073 57 L CA 2.692 57.246 54.840 -0.476 0.000 0.748 57 L CB -0.622 41.009 42.059 -0.712 0.000 0.891 57 L HN 0.734 nan 8.230 nan 0.000 0.431 58 S N -1.780 113.821 115.700 -0.166 0.000 2.442 58 S HA -0.175 4.283 4.470 -0.019 0.000 0.236 58 S C 1.583 176.145 174.600 -0.064 0.000 1.007 58 S CA 1.064 59.212 58.200 -0.086 0.000 0.965 58 S CB -0.834 62.328 63.200 -0.064 0.000 0.773 58 S HN 0.515 nan 8.310 nan 0.000 0.504 59 D N 1.623 121.978 120.400 -0.075 0.000 2.351 59 D HA 0.058 4.686 4.640 -0.019 0.000 0.216 59 D C 1.217 177.497 176.300 -0.033 0.000 0.968 59 D CA 0.646 54.618 54.000 -0.047 0.000 0.899 59 D CB -0.236 40.537 40.800 -0.045 0.000 0.907 59 D HN 0.459 nan 8.370 nan 0.000 0.514 60 L N 0.764 121.963 121.223 -0.040 0.000 2.653 60 L HA 0.097 4.425 4.340 -0.019 0.000 0.231 60 L C 0.610 177.478 176.870 -0.005 0.000 1.153 60 L CA -0.315 54.515 54.840 -0.016 0.000 0.933 60 L CB -0.153 41.897 42.059 -0.015 0.000 1.175 60 L HN -0.076 nan 8.230 nan 0.000 0.473 61 K N 0.419 120.813 120.400 -0.010 0.000 2.550 61 K HA 0.141 4.450 4.320 -0.019 0.000 0.280 61 K C 1.076 177.680 176.600 0.006 0.000 0.987 61 K CA 0.685 56.971 56.287 -0.001 0.000 1.048 61 K CB 0.170 32.666 32.500 -0.006 0.000 0.879 61 K HN 0.169 nan 8.250 nan 0.000 0.491 62 G N 1.691 110.498 108.800 0.012 0.000 2.268 62 G HA2 -0.276 3.672 3.960 -0.019 0.000 0.240 62 G HA3 -0.276 3.672 3.960 -0.019 0.000 0.240 62 G C -0.229 174.684 174.900 0.021 0.000 1.010 62 G CA 0.223 45.332 45.100 0.015 0.000 0.618 62 G HN 0.603 nan 8.290 nan 0.000 0.516 63 K N 0.698 121.113 120.400 0.025 0.000 2.118 63 K HA 0.569 4.877 4.320 -0.019 0.000 0.254 63 K C 0.631 177.258 176.600 0.045 0.000 0.961 63 K CA -0.206 56.103 56.287 0.037 0.000 0.876 63 K CB 1.619 34.145 32.500 0.042 0.000 1.077 63 K HN 0.269 nan 8.250 nan 0.000 0.440 64 G N 0.510 109.344 108.800 0.056 0.000 2.415 64 G HA2 0.392 4.341 3.960 -0.019 0.000 0.269 64 G HA3 0.392 4.341 3.960 -0.019 0.000 0.269 64 G C -0.722 174.225 174.900 0.078 0.000 1.209 64 G CA -0.422 44.715 45.100 0.062 0.000 0.835 64 G HN 0.260 nan 8.290 nan 0.000 0.534 65 V N 2.523 122.485 119.914 0.080 0.000 2.444 65 V HA 0.316 4.425 4.120 -0.019 0.000 0.294 65 V C -0.914 175.253 176.094 0.121 0.000 1.022 65 V CA -0.722 61.635 62.300 0.094 0.000 0.850 65 V CB 1.554 33.417 31.823 0.067 0.000 0.992 65 V HN 0.666 nan 8.190 nan 0.000 0.426 66 F N 6.524 126.448 119.950 -0.043 0.000 2.351 66 F HA 0.557 5.077 4.527 -0.012 0.000 0.362 66 F C -0.310 175.438 175.800 -0.088 0.000 1.131 66 F CA -0.672 57.282 58.000 -0.077 0.000 1.187 66 F CB 0.836 39.753 39.000 -0.138 0.000 1.434 66 F HN 0.417 nan 8.300 nan 0.000 0.553 67 L N 7.267 128.460 121.223 -0.050 0.000 2.270 67 L HA 0.340 4.668 4.340 -0.019 0.000 0.286 67 L C -0.608 176.202 176.870 -0.099 0.000 1.059 67 L CA 0.068 54.877 54.840 -0.052 0.000 0.839 67 L CB 0.156 42.209 42.059 -0.011 0.000 1.221 67 L HN 0.577 nan 8.230 nan 0.000 0.431 68 N N 4.687 123.327 118.700 -0.100 0.000 2.392 68 N HA 0.290 5.019 4.740 -0.019 0.000 0.283 68 N C -1.460 174.052 175.510 0.002 0.000 1.003 68 N CA -0.444 52.620 53.050 0.023 0.000 0.892 68 N CB 0.816 39.403 38.487 0.167 0.000 1.193 68 N HN 0.319 nan 8.380 nan 0.000 0.487 69 F N 4.082 124.135 119.950 0.172 0.000 2.408 69 F HA 0.533 5.050 4.527 -0.016 0.000 0.344 69 F C 0.312 176.227 175.800 0.190 0.000 1.112 69 F CA -0.423 57.660 58.000 0.137 0.000 1.096 69 F CB 0.810 39.838 39.000 0.047 0.000 1.129 69 F HN 0.373 nan 8.300 nan 0.000 0.486 70 W N 1.704 123.002 121.300 -0.003 0.000 3.066 70 W HA 0.797 5.448 4.660 -0.015 0.000 0.330 70 W C -1.284 174.910 176.519 -0.541 0.000 1.253 70 W CA -1.793 55.398 57.345 -0.256 0.000 1.187 70 W CB 1.221 30.530 29.460 -0.253 0.000 1.434 70 W HN 0.783 nan 8.180 nan 0.000 0.572 71 G N -0.279 107.880 108.800 -1.069 0.000 2.694 71 G HA2 0.450 4.398 3.960 -0.019 0.000 0.290 71 G HA3 0.450 4.398 3.960 -0.019 0.000 0.290 71 G C 0.426 174.566 174.900 -1.266 0.000 1.386 71 G CA -0.051 43.971 45.100 -1.796 0.000 0.872 71 G HN 0.793 nan 8.290 nan 0.000 0.475 72 T N -2.815 111.181 114.554 -0.929 0.000 3.025 72 T HA -0.144 4.195 4.350 -0.019 0.000 0.270 72 T C 1.665 176.274 174.700 -0.153 0.000 1.126 72 T CA 1.805 63.586 62.100 -0.532 0.000 1.105 72 T CB -0.381 68.441 68.868 -0.075 0.000 0.884 72 T HN 0.774 nan 8.240 nan 0.000 0.522 73 W N 0.424 121.671 121.300 -0.088 0.000 3.180 73 W HA 0.496 5.147 4.660 -0.016 0.000 0.254 73 W C -0.188 176.320 176.519 -0.018 0.000 1.318 73 W CA -1.627 55.702 57.345 -0.026 0.000 1.608 73 W CB -0.941 28.496 29.460 -0.037 0.000 1.124 73 W HN 0.067 nan 8.180 nan 0.000 0.694 74 C N 3.906 123.005 119.300 -0.334 0.000 2.192 74 C HA 0.170 4.619 4.460 -0.019 0.000 0.337 74 C C 1.869 176.806 174.990 -0.088 0.000 1.103 74 C CA -0.625 58.274 59.018 -0.198 0.000 1.581 74 C CB -0.354 27.194 27.740 -0.319 0.000 2.070 74 C HN 0.328 nan 8.230 nan 0.000 0.485 75 E N 3.095 123.293 120.200 -0.003 0.000 2.085 75 E HA -0.161 4.177 4.350 -0.019 0.000 0.194 75 E C -0.371 176.194 176.600 -0.059 0.000 0.994 75 E CA 1.650 58.043 56.400 -0.011 0.000 0.801 75 E CB -1.096 28.617 29.700 0.022 0.000 0.743 75 E HN 0.579 nan 8.360 nan 0.000 0.453 76 P HA -0.149 nan 4.420 nan 0.000 0.216 76 P C 1.259 178.500 177.300 -0.098 0.000 1.150 76 P CA 2.017 65.090 63.100 -0.044 0.000 0.843 76 P CB -0.123 31.577 31.700 0.000 0.000 0.787 77 A N -0.151 122.575 122.820 -0.156 0.000 1.978 77 A HA -0.234 4.074 4.320 -0.019 0.000 0.220 77 A C 2.038 179.434 177.584 -0.314 0.000 1.170 77 A CA 1.662 53.515 52.037 -0.307 0.000 0.636 77 A CB -1.006 17.627 19.000 -0.612 0.000 0.810 77 A HN 0.190 nan 8.150 nan 0.000 0.448 78 K N -0.612 119.583 120.400 -0.342 0.000 2.209 78 K HA -0.118 4.190 4.320 -0.019 0.000 0.204 78 K C 2.077 178.388 176.600 -0.482 0.000 1.048 78 K CA 1.505 57.325 56.287 -0.779 0.000 0.940 78 K CB -0.058 32.018 32.500 -0.707 0.000 0.729 78 K HN 0.481 nan 8.250 nan 0.000 0.451 79 K N 1.011 121.218 120.400 -0.321 0.000 2.099 79 K HA -0.054 4.254 4.320 -0.019 0.000 0.203 79 K C 1.671 177.913 176.600 -0.596 0.000 1.047 79 K CA 0.905 56.946 56.287 -0.410 0.000 0.963 79 K CB 0.315 32.653 32.500 -0.270 0.000 0.759 79 K HN 0.051 nan 8.250 nan 0.000 0.451 80 E N -0.360 119.694 120.200 -0.243 0.000 2.158 80 E HA -0.101 4.238 4.350 -0.019 0.000 0.191 80 E C 1.687 178.402 176.600 0.191 0.000 0.982 80 E CA 0.601 57.002 56.400 0.001 0.000 0.823 80 E CB 0.053 29.854 29.700 0.168 0.000 0.766 80 E HN 0.144 nan 8.360 nan 0.000 0.468 81 F N 0.694 120.595 119.950 -0.081 0.000 2.102 81 F HA -0.064 4.454 4.527 -0.014 0.000 0.298 81 F C -0.729 175.138 175.800 0.111 0.000 1.105 81 F CA 0.440 58.475 58.000 0.059 0.000 1.239 81 F CB -1.725 37.306 39.000 0.052 0.000 0.991 81 F HN 0.043 nan 8.300 nan 0.000 0.474 82 P HA -0.191 nan 4.420 nan 0.000 0.215 82 P C 1.543 178.973 177.300 0.217 0.000 1.153 82 P CA 1.552 64.732 63.100 0.134 0.000 0.853 82 P CB -0.243 31.480 31.700 0.039 0.000 0.788 83 Y N -1.088 119.279 120.300 0.112 0.000 2.128 83 Y HA -0.162 4.374 4.550 -0.023 0.000 0.284 83 Y C 2.499 178.421 175.900 0.036 0.000 1.154 83 Y CA 0.715 58.860 58.100 0.075 0.000 1.149 83 Y CB -1.750 36.751 38.460 0.068 0.000 0.976 83 Y HN -0.052 nan 8.280 nan 0.000 0.505 84 M N -0.558 119.128 119.600 0.144 0.000 2.080 84 M HA -0.229 4.240 4.480 -0.019 0.000 0.260 84 M C 2.514 178.802 176.300 -0.020 0.000 1.068 84 M CA 1.945 57.151 55.300 -0.158 0.000 1.109 84 M CB -0.570 31.708 32.600 -0.536 0.000 1.342 84 M HN 0.254 nan 8.290 nan 0.000 0.405 85 A N 0.302 123.265 122.820 0.238 0.000 1.908 85 A HA -0.232 4.077 4.320 -0.019 0.000 0.218 85 A C 1.871 179.609 177.584 0.257 0.000 1.181 85 A CA 2.397 54.633 52.037 0.331 0.000 0.627 85 A CB -1.017 18.127 19.000 0.239 0.000 0.818 85 A HN 0.534 nan 8.150 nan 0.000 0.445 86 N N -0.787 118.039 118.700 0.209 0.000 2.142 86 N HA -0.134 4.595 4.740 -0.019 0.000 0.186 86 N C 1.911 177.536 175.510 0.193 0.000 1.023 86 N CA 1.502 54.661 53.050 0.181 0.000 0.852 86 N CB -0.192 38.401 38.487 0.178 0.000 0.998 86 N HN 0.396 nan 8.380 nan 0.000 0.424 87 Q N -0.825 119.102 119.800 0.212 0.000 2.119 87 Q HA -0.127 4.201 4.340 -0.019 0.000 0.201 87 Q C 1.595 177.831 176.000 0.393 0.000 0.972 87 Q CA 0.917 56.904 55.803 0.306 0.000 0.847 87 Q CB -0.603 28.281 28.738 0.243 0.000 0.903 87 Q HN 0.555 nan 8.270 nan 0.000 0.433 88 Y N 2.059 122.430 120.300 0.118 0.000 2.274 88 Y HA -0.193 4.354 4.550 -0.004 0.000 0.290 88 Y C 1.884 177.844 175.900 0.100 0.000 1.145 88 Y CA 1.345 59.501 58.100 0.093 0.000 1.203 88 Y CB 0.035 38.517 38.460 0.036 0.000 0.984 88 Y HN 0.023 nan 8.280 nan 0.000 0.533 89 K N -1.325 119.152 120.400 0.128 0.000 2.173 89 K HA -0.299 4.009 4.320 -0.019 0.000 0.207 89 K C 1.870 178.442 176.600 -0.046 0.000 1.046 89 K CA 1.948 58.241 56.287 0.011 0.000 0.929 89 K CB -0.350 32.190 32.500 0.066 0.000 0.720 89 K HN 0.480 nan 8.250 nan 0.000 0.453 90 H N -0.820 118.187 119.070 -0.104 0.000 2.370 90 H HA 0.057 4.601 4.556 -0.021 0.000 0.304 90 H C 1.398 176.537 175.328 -0.316 0.000 1.055 90 H CA 1.205 57.100 56.048 -0.254 0.000 1.373 90 H CB 0.073 29.602 29.762 -0.388 0.000 1.423 90 H HN 0.051 nan 8.280 nan 0.000 0.533 91 F N 0.811 120.673 119.950 -0.147 0.000 2.615 91 F HA 0.115 4.633 4.527 -0.016 0.000 0.297 91 F C 2.407 178.062 175.800 -0.242 0.000 1.124 91 F CA 0.592 58.485 58.000 -0.179 0.000 1.451 91 F CB -0.032 38.957 39.000 -0.019 0.000 1.103 91 F HN 0.138 nan 8.300 nan 0.000 0.569 92 K N 0.665 120.895 120.400 -0.282 0.000 2.063 92 K HA -0.200 4.108 4.320 -0.019 0.000 0.208 92 K C 2.051 178.511 176.600 -0.232 0.000 1.048 92 K CA 1.794 57.827 56.287 -0.424 0.000 0.928 92 K CB -0.244 31.715 32.500 -0.902 0.000 0.713 92 K HN 0.275 nan 8.250 nan 0.000 0.442 93 S N -0.226 115.316 115.700 -0.263 0.000 2.603 93 S HA 0.046 4.504 4.470 -0.019 0.000 0.220 93 S C 1.049 175.533 174.600 -0.193 0.000 0.967 93 S CA -0.012 58.063 58.200 -0.209 0.000 0.920 93 S CB 0.349 63.423 63.200 -0.210 0.000 0.773 93 S HN 0.274 nan 8.310 nan 0.000 0.529 94 Q N 0.588 120.278 119.800 -0.183 0.000 2.219 94 Q HA 0.293 4.621 4.340 -0.019 0.000 0.209 94 Q C 1.115 177.119 176.000 0.006 0.000 0.854 94 Q CA 0.507 56.254 55.803 -0.093 0.000 0.960 94 Q CB 0.535 29.226 28.738 -0.079 0.000 1.116 94 Q HN 0.767 nan 8.270 nan 0.000 0.500 95 G N 0.722 109.521 108.800 -0.002 0.000 2.137 95 G HA2 -0.228 3.721 3.960 -0.019 0.000 0.237 95 G HA3 -0.228 3.721 3.960 -0.019 0.000 0.237 95 G C 0.014 174.953 174.900 0.065 0.000 1.002 95 G CA 0.186 45.301 45.100 0.026 0.000 0.702 95 G HN 0.196 nan 8.290 nan 0.000 0.515 96 V N 0.197 120.170 119.914 0.098 0.000 2.439 96 V HA 0.666 4.775 4.120 -0.019 0.000 0.282 96 V C 0.292 176.495 176.094 0.182 0.000 1.039 96 V CA -0.567 61.812 62.300 0.130 0.000 0.913 96 V CB 1.775 33.683 31.823 0.142 0.000 0.983 96 V HN 0.405 nan 8.190 nan 0.000 0.460 97 E N 3.864 124.164 120.200 0.167 0.000 2.195 97 E HA 0.595 4.933 4.350 -0.019 0.000 0.271 97 E C -1.031 175.633 176.600 0.107 0.000 0.923 97 E CA -0.491 56.030 56.400 0.202 0.000 0.790 97 E CB 1.552 31.329 29.700 0.129 0.000 1.155 97 E HN 0.560 nan 8.360 nan 0.000 0.402 98 I N 3.375 123.922 120.570 -0.039 0.000 2.385 98 I HA 0.335 4.493 4.170 -0.019 0.000 0.294 98 I C -0.705 175.359 176.117 -0.088 0.000 0.988 98 I CA -1.026 60.155 61.300 -0.199 0.000 1.265 98 I CB 1.588 39.149 38.000 -0.731 0.000 1.388 98 I HN 0.217 nan 8.210 nan 0.000 0.480 99 V N 5.890 125.792 119.914 -0.020 0.000 2.349 99 V HA 0.501 4.610 4.120 -0.019 0.000 0.284 99 V C 0.094 176.190 176.094 0.003 0.000 1.014 99 V CA -0.576 61.737 62.300 0.022 0.000 0.826 99 V CB 1.389 33.253 31.823 0.068 0.000 1.009 99 V HN 0.814 nan 8.190 nan 0.000 0.431 100 A N 5.139 128.004 122.820 0.075 0.000 2.280 100 A HA 0.706 5.014 4.320 -0.019 0.000 0.320 100 A C -0.334 177.470 177.584 0.367 0.000 1.366 100 A CA -0.416 51.733 52.037 0.188 0.000 0.938 100 A CB 0.716 19.788 19.000 0.122 0.000 1.157 100 A HN 0.648 nan 8.150 nan 0.000 0.536 101 V N 4.839 124.812 119.914 0.099 0.000 2.372 101 V HA 0.077 4.185 4.120 -0.019 0.000 0.261 101 V C 0.741 176.718 176.094 -0.195 0.000 1.055 101 V CA -0.688 61.528 62.300 -0.140 0.000 0.930 101 V CB 0.413 31.817 31.823 -0.699 0.000 1.031 101 V HN 0.916 nan 8.190 nan 0.000 0.479 102 N N 4.210 122.741 118.700 -0.281 0.000 2.475 102 N HA 0.077 4.805 4.740 -0.019 0.000 0.267 102 N C -0.460 174.765 175.510 -0.474 0.000 1.169 102 N CA -0.275 52.263 53.050 -0.853 0.000 0.947 102 N CB 1.665 39.695 38.487 -0.762 0.000 1.061 102 N HN 0.403 nan 8.380 nan 0.000 0.466 103 V N 3.722 123.348 119.914 -0.481 0.000 2.299 103 V HA 0.244 4.352 4.120 -0.019 0.000 0.255 103 V C 1.354 177.423 176.094 -0.040 0.000 1.100 103 V CA 0.228 62.444 62.300 -0.140 0.000 0.938 103 V CB -0.016 31.810 31.823 0.005 0.000 1.139 103 V HN 0.983 nan 8.190 nan 0.000 0.490 104 G N 3.815 112.580 108.800 -0.059 0.000 2.179 104 G HA2 -0.231 3.718 3.960 -0.019 0.000 0.257 104 G HA3 -0.231 3.718 3.960 -0.019 0.000 0.257 104 G C 0.033 174.924 174.900 -0.015 0.000 1.010 104 G CA 0.372 45.460 45.100 -0.020 0.000 0.736 104 G HN 0.621 nan 8.290 nan 0.000 0.513 105 E N 0.028 120.191 120.200 -0.062 0.000 2.239 105 E HA 0.597 4.936 4.350 -0.019 0.000 0.261 105 E C 0.808 177.385 176.600 -0.039 0.000 1.016 105 E CA -0.166 56.212 56.400 -0.037 0.000 0.882 105 E CB 1.117 30.776 29.700 -0.069 0.000 1.190 105 E HN 0.431 nan 8.360 nan 0.000 0.415 106 S N 0.403 116.100 115.700 -0.004 0.000 2.593 106 S HA 0.055 4.513 4.470 -0.019 0.000 0.269 106 S C 0.941 175.550 174.600 0.014 0.000 1.334 106 S CA -0.445 57.762 58.200 0.012 0.000 1.015 106 S CB 1.402 64.621 63.200 0.032 0.000 0.912 106 S HN 0.631 nan 8.310 nan 0.000 0.541 107 K N 0.483 120.900 120.400 0.028 0.000 2.097 107 K HA -0.083 4.225 4.320 -0.019 0.000 0.206 107 K C 1.743 178.403 176.600 0.100 0.000 1.049 107 K CA 1.499 57.805 56.287 0.031 0.000 0.933 107 K CB -0.554 31.986 32.500 0.068 0.000 0.717 107 K HN 0.655 nan 8.250 nan 0.000 0.442 108 I N 0.673 121.316 120.570 0.123 0.000 2.202 108 I HA -0.127 4.031 4.170 -0.019 0.000 0.242 108 I C 1.947 178.160 176.117 0.160 0.000 1.091 108 I CA 1.657 63.050 61.300 0.155 0.000 1.368 108 I CB -0.531 37.533 38.000 0.108 0.000 1.058 108 I HN 0.246 nan 8.210 nan 0.000 0.410 109 A N -0.454 122.440 122.820 0.124 0.000 1.930 109 A HA -0.116 4.193 4.320 -0.019 0.000 0.217 109 A C 2.343 180.043 177.584 0.193 0.000 1.175 109 A CA 1.956 54.079 52.037 0.145 0.000 0.627 109 A CB -1.146 17.915 19.000 0.103 0.000 0.815 109 A HN 0.335 nan 8.150 nan 0.000 0.443 110 V N -0.663 119.331 119.914 0.133 0.000 2.358 110 V HA -0.207 3.902 4.120 -0.019 0.000 0.246 110 V C 2.437 178.689 176.094 0.263 0.000 1.047 110 V CA 1.950 64.365 62.300 0.191 0.000 1.035 110 V CB -0.989 30.861 31.823 0.045 0.000 0.658 110 V HN 0.630 nan 8.190 nan 0.000 0.452 111 H N 0.451 119.636 119.070 0.192 0.000 2.423 111 H HA -0.064 4.479 4.556 -0.021 0.000 0.297 111 H C 2.333 177.746 175.328 0.142 0.000 1.075 111 H CA 1.417 57.553 56.048 0.147 0.000 1.342 111 H CB -0.175 29.643 29.762 0.092 0.000 1.395 111 H HN 0.410 nan 8.280 nan 0.000 0.530 112 N N 0.319 119.188 118.700 0.281 0.000 2.084 112 N HA -0.143 4.586 4.740 -0.019 0.000 0.190 112 N C 1.880 177.520 175.510 0.218 0.000 1.030 112 N CA 0.664 53.833 53.050 0.198 0.000 0.849 112 N CB -0.798 37.796 38.487 0.178 0.000 1.012 112 N HN 0.228 nan 8.380 nan 0.000 0.423 113 F N 1.281 121.349 119.950 0.195 0.000 2.146 113 F HA -0.006 4.509 4.527 -0.020 0.000 0.298 113 F C 2.283 178.220 175.800 0.227 0.000 1.096 113 F CA 1.071 59.232 58.000 0.267 0.000 1.275 113 F CB -0.102 39.110 39.000 0.354 0.000 1.008 113 F HN -0.057 nan 8.300 nan 0.000 0.480 114 M N -0.156 119.677 119.600 0.387 0.000 2.159 114 M HA -0.226 4.243 4.480 -0.019 0.000 0.263 114 M C 2.285 178.611 176.300 0.044 0.000 1.063 114 M CA 1.734 57.154 55.300 0.201 0.000 1.110 114 M CB -0.424 32.273 32.600 0.162 0.000 1.374 114 M HN 0.018 nan 8.290 nan 0.000 0.411 115 K N -0.183 120.238 120.400 0.035 0.000 2.062 115 K HA -0.080 4.229 4.320 -0.019 0.000 0.205 115 K C 1.929 178.423 176.600 -0.177 0.000 1.051 115 K CA 1.420 57.677 56.287 -0.049 0.000 0.941 115 K CB 0.084 32.572 32.500 -0.020 0.000 0.719 115 K HN 0.163 nan 8.250 nan 0.000 0.440 116 S N -0.106 115.412 115.700 -0.304 0.000 2.402 116 S HA -0.091 4.367 4.470 -0.019 0.000 0.229 116 S C 0.746 174.737 174.600 -1.015 0.000 1.021 116 S CA 0.915 58.715 58.200 -0.666 0.000 0.974 116 S CB -0.101 62.586 63.200 -0.856 0.000 0.800 116 S HN 0.344 nan 8.310 nan 0.000 0.484 117 Y N 0.516 120.655 120.300 -0.269 0.000 2.636 117 Y HA 0.399 4.936 4.550 -0.021 0.000 0.260 117 Y C 1.420 177.250 175.900 -0.117 0.000 1.177 117 Y CA -0.625 57.331 58.100 -0.240 0.000 1.209 117 Y CB -0.111 38.103 38.460 -0.410 0.000 1.166 117 Y HN 0.214 nan 8.280 nan 0.000 0.531 118 G N 0.987 109.750 108.800 -0.063 0.000 2.323 118 G HA2 -0.271 3.677 3.960 -0.019 0.000 0.292 118 G HA3 -0.271 3.677 3.960 -0.019 0.000 0.292 118 G C -0.071 174.778 174.900 -0.085 0.000 1.040 118 G CA 0.205 45.275 45.100 -0.050 0.000 0.942 118 G HN 0.149 nan 8.290 nan 0.000 0.506 119 V N 0.928 120.736 119.914 -0.178 0.000 2.585 119 V HA 0.262 4.370 4.120 -0.019 0.000 0.296 119 V C 1.140 176.976 176.094 -0.430 0.000 1.035 119 V CA 0.716 62.693 62.300 -0.539 0.000 1.084 119 V CB 1.242 32.648 31.823 -0.696 0.000 0.953 119 V HN 0.773 nan 8.190 nan 0.000 0.483 120 N N 3.298 121.709 118.700 -0.482 0.000 2.184 120 N HA 0.139 4.867 4.740 -0.019 0.000 0.234 120 N C -0.615 174.860 175.510 -0.059 0.000 1.282 120 N CA -0.326 52.643 53.050 -0.135 0.000 0.877 120 N CB 0.406 38.936 38.487 0.070 0.000 1.184 120 N HN 0.473 nan 8.380 nan 0.000 0.510 121 F N -1.163 118.664 119.950 -0.206 0.000 2.631 121 F HA 0.867 5.378 4.527 -0.027 0.000 0.328 121 F C -2.849 172.796 175.800 -0.258 0.000 1.067 121 F CA -3.010 54.727 58.000 -0.438 0.000 0.969 121 F CB -0.115 38.293 39.000 -0.986 0.000 1.332 121 F HN -0.330 nan 8.300 nan 0.000 0.490 122 P HA 0.289 nan 4.420 nan 0.000 0.267 122 P C -1.081 176.297 177.300 0.130 0.000 1.205 122 P CA -0.151 62.994 63.100 0.075 0.000 0.765 122 P CB 1.144 32.889 31.700 0.074 0.000 0.828 123 V N 4.415 124.390 119.914 0.103 0.000 2.531 123 V HA 0.455 4.564 4.120 -0.019 0.000 0.301 123 V C 0.275 176.453 176.094 0.140 0.000 1.034 123 V CA -0.705 61.703 62.300 0.180 0.000 0.865 123 V CB 2.062 34.007 31.823 0.202 0.000 0.995 123 V HN 0.424 nan 8.190 nan 0.000 0.424 124 V N 3.135 123.138 119.914 0.148 0.000 2.919 124 V HA 0.723 4.831 4.120 -0.019 0.000 0.316 124 V C -0.695 175.423 176.094 0.039 0.000 1.077 124 V CA -1.024 61.331 62.300 0.092 0.000 0.977 124 V CB 2.125 34.019 31.823 0.119 0.000 1.039 124 V HN 0.642 nan 8.190 nan 0.000 0.441 125 L N 2.034 123.265 121.223 0.013 0.000 2.277 125 L HA 0.473 4.802 4.340 -0.019 0.000 0.284 125 L C -0.358 176.490 176.870 -0.037 0.000 1.028 125 L CA -0.212 54.609 54.840 -0.032 0.000 0.835 125 L CB 1.019 43.065 42.059 -0.021 0.000 1.215 125 L HN 0.725 nan 8.230 nan 0.000 0.425 126 D N 1.591 121.947 120.400 -0.074 0.000 2.619 126 D HA 0.012 4.641 4.640 -0.019 0.000 0.224 126 D C 1.577 177.852 176.300 -0.041 0.000 1.133 126 D CA -0.058 53.905 54.000 -0.060 0.000 1.017 126 D CB 0.678 41.437 40.800 -0.068 0.000 1.077 126 D HN 0.623 nan 8.370 nan 0.000 0.503 127 T N -0.806 113.733 114.554 -0.026 0.000 2.759 127 T HA -0.225 4.113 4.350 -0.019 0.000 0.269 127 T C 1.340 176.032 174.700 -0.014 0.000 1.042 127 T CA 1.082 63.170 62.100 -0.020 0.000 1.140 127 T CB 0.010 68.873 68.868 -0.007 0.000 0.864 127 T HN 0.164 nan 8.240 nan 0.000 0.455 128 D N 0.555 120.950 120.400 -0.009 0.000 2.402 128 D HA 0.213 4.842 4.640 -0.019 0.000 0.216 128 D C 0.718 177.013 176.300 -0.009 0.000 1.128 128 D CA -0.449 53.547 54.000 -0.007 0.000 0.833 128 D CB -0.226 40.573 40.800 -0.002 0.000 0.971 128 D HN 0.372 nan 8.370 nan 0.000 0.503 129 R N -0.649 119.845 120.500 -0.009 0.000 3.953 129 R HA -0.247 4.081 4.340 -0.019 0.000 0.340 129 R C 1.210 177.504 176.300 -0.009 0.000 1.195 129 R CA 1.046 57.142 56.100 -0.006 0.000 0.929 129 R CB -1.763 28.534 30.300 -0.005 0.000 1.402 129 R HN 0.370 nan 8.270 nan 0.000 0.540 130 Q N 0.009 119.805 119.800 -0.006 0.000 2.230 130 Q HA -0.052 4.276 4.340 -0.019 0.000 0.202 130 Q C 1.906 177.908 176.000 0.003 0.000 0.963 130 Q CA 1.589 57.391 55.803 -0.001 0.000 0.866 130 Q CB 0.233 28.977 28.738 0.010 0.000 0.931 130 Q HN 0.314 nan 8.270 nan 0.000 0.452 131 V N 0.951 120.859 119.914 -0.011 0.000 2.379 131 V HA -0.228 3.881 4.120 -0.019 0.000 0.245 131 V C 2.152 178.277 176.094 0.052 0.000 1.044 131 V CA 1.253 63.546 62.300 -0.012 0.000 1.036 131 V CB -0.496 31.153 31.823 -0.291 0.000 0.664 131 V HN 0.321 nan 8.190 nan 0.000 0.453 132 L N 0.450 121.676 121.223 0.005 0.000 2.013 132 L HA -0.239 4.090 4.340 -0.019 0.000 0.212 132 L C 2.174 178.942 176.870 -0.169 0.000 1.073 132 L CA 2.312 57.021 54.840 -0.219 0.000 0.753 132 L CB -0.728 41.278 42.059 -0.090 0.000 0.890 132 L HN 0.280 nan 8.230 nan 0.000 0.432 133 D N 0.087 120.445 120.400 -0.071 0.000 2.123 133 D HA -0.183 4.446 4.640 -0.019 0.000 0.196 133 D C 2.223 178.494 176.300 -0.049 0.000 0.992 133 D CA 1.603 55.571 54.000 -0.052 0.000 0.833 133 D CB -0.294 40.487 40.800 -0.032 0.000 0.954 133 D HN 0.563 nan 8.370 nan 0.000 0.455 134 A N -0.279 122.525 122.820 -0.026 0.000 1.972 134 A HA -0.183 4.125 4.320 -0.019 0.000 0.219 134 A C 1.713 179.200 177.584 -0.161 0.000 1.169 134 A CA 1.012 53.013 52.037 -0.060 0.000 0.635 134 A CB -0.799 18.193 19.000 -0.014 0.000 0.810 134 A HN 0.268 nan 8.150 nan 0.000 0.446 135 Y N -0.901 119.259 120.300 -0.234 0.000 2.490 135 Y HA 0.141 4.680 4.550 -0.018 0.000 0.281 135 Y C 0.609 176.393 175.900 -0.194 0.000 1.174 135 Y CA 0.229 58.126 58.100 -0.338 0.000 1.295 135 Y CB 0.111 38.164 38.460 -0.678 0.000 1.062 135 Y HN 0.491 nan 8.280 nan 0.000 0.522 136 D N 0.111 120.480 120.400 -0.052 0.000 2.697 136 D HA -0.167 4.461 4.640 -0.019 0.000 0.238 136 D C -1.170 175.126 176.300 -0.006 0.000 1.152 136 D CA 0.281 54.264 54.000 -0.028 0.000 0.666 136 D CB -1.103 39.688 40.800 -0.015 0.000 1.037 136 D HN -0.026 nan 8.370 nan 0.000 0.423 137 V N 1.328 121.196 119.914 -0.077 0.000 2.383 137 V HA 0.443 4.551 4.120 -0.019 0.000 0.275 137 V C 1.371 177.430 176.094 -0.058 0.000 1.036 137 V CA 0.362 62.611 62.300 -0.085 0.000 0.889 137 V CB 1.662 33.295 31.823 -0.317 0.000 0.985 137 V HN 0.341 nan 8.190 nan 0.000 0.459 138 S N 4.834 120.522 115.700 -0.020 0.000 2.694 138 S HA 0.247 4.706 4.470 -0.019 0.000 0.225 138 S C -1.849 172.763 174.600 0.020 0.000 1.012 138 S CA -0.032 58.166 58.200 -0.003 0.000 0.896 138 S CB -0.739 62.459 63.200 -0.004 0.000 0.838 138 S HN 0.689 nan 8.310 nan 0.000 0.604 139 P HA 0.491 nan 4.420 nan 0.000 0.281 139 P C -1.245 176.087 177.300 0.053 0.000 1.252 139 P CA 0.014 63.135 63.100 0.036 0.000 0.778 139 P CB 0.571 32.279 31.700 0.015 0.000 0.895 140 L N 5.209 126.490 121.223 0.096 0.000 2.329 140 L HA 0.510 4.838 4.340 -0.019 0.000 0.279 140 L C -2.122 174.787 176.870 0.065 0.000 1.014 140 L CA -2.169 52.728 54.840 0.096 0.000 0.814 140 L CB 1.692 43.826 42.059 0.126 0.000 1.257 140 L HN 0.226 nan 8.230 nan 0.000 0.424 141 P HA 0.308 nan 4.420 nan 0.000 0.274 141 P C -0.902 176.443 177.300 0.075 0.000 1.231 141 P CA -0.301 62.853 63.100 0.090 0.000 0.790 141 P CB 0.953 32.716 31.700 0.104 0.000 0.951 142 T N 1.108 115.730 114.554 0.113 0.000 2.886 142 T HA 0.522 4.861 4.350 -0.019 0.000 0.292 142 T C -0.765 173.944 174.700 0.015 0.000 1.012 142 T CA -0.402 61.699 62.100 0.002 0.000 0.982 142 T CB 1.159 69.998 68.868 -0.048 0.000 1.018 142 T HN 0.226 nan 8.240 nan 0.000 0.451 143 T N 3.127 117.542 114.554 -0.231 0.000 2.824 143 T HA 0.589 4.928 4.350 -0.019 0.000 0.282 143 T C -0.916 173.479 174.700 -0.509 0.000 0.993 143 T CA -0.465 61.444 62.100 -0.317 0.000 0.967 143 T CB 0.386 68.925 68.868 -0.548 0.000 0.960 143 T HN 0.319 nan 8.240 nan 0.000 0.441 144 F N 2.679 122.528 119.950 -0.169 0.000 2.404 144 F HA 0.473 4.987 4.527 -0.021 0.000 0.354 144 F C 0.199 175.873 175.800 -0.211 0.000 1.122 144 F CA -1.141 56.791 58.000 -0.114 0.000 1.080 144 F CB 0.704 39.751 39.000 0.079 0.000 1.131 144 F HN 0.230 nan 8.300 nan 0.000 0.471 145 L N 5.583 126.747 121.223 -0.099 0.000 2.255 145 L HA 0.480 4.808 4.340 -0.019 0.000 0.289 145 L C -0.417 176.463 176.870 0.017 0.000 1.046 145 L CA -0.234 54.536 54.840 -0.115 0.000 0.816 145 L CB 0.643 42.576 42.059 -0.210 0.000 1.197 145 L HN 0.538 nan 8.230 nan 0.000 0.427 146 I N 3.493 124.092 120.570 0.050 0.000 2.378 146 I HA 0.251 4.410 4.170 -0.019 0.000 0.291 146 I C -0.049 176.101 176.117 0.055 0.000 0.992 146 I CA -0.808 60.537 61.300 0.075 0.000 1.154 146 I CB 1.768 39.828 38.000 0.100 0.000 1.315 146 I HN 0.630 nan 8.210 nan 0.000 0.448 147 N N 7.046 125.775 118.700 0.048 0.000 2.347 147 N HA 0.273 5.002 4.740 -0.019 0.000 0.253 147 N C -2.309 173.223 175.510 0.038 0.000 1.274 147 N CA -1.878 51.196 53.050 0.041 0.000 0.941 147 N CB -0.150 38.358 38.487 0.035 0.000 1.200 147 N HN 0.179 nan 8.380 nan 0.000 0.514 148 P HA -0.068 nan 4.420 nan 0.000 0.221 148 P C 0.212 177.525 177.300 0.022 0.000 1.145 148 P CA 1.271 64.389 63.100 0.029 0.000 0.795 148 P CB 0.135 31.852 31.700 0.028 0.000 0.775 149 E N -1.497 118.717 120.200 0.023 0.000 2.435 149 E HA 0.173 4.511 4.350 -0.019 0.000 0.195 149 E C 1.431 178.041 176.600 0.018 0.000 1.029 149 E CA 0.740 57.151 56.400 0.018 0.000 0.865 149 E CB -0.660 29.051 29.700 0.018 0.000 0.833 149 E HN 0.144 nan 8.360 nan 0.000 0.510 150 G N 0.633 109.448 108.800 0.025 0.000 2.131 150 G HA2 -0.236 3.712 3.960 -0.019 0.000 0.223 150 G HA3 -0.236 3.712 3.960 -0.019 0.000 0.223 150 G C -0.049 174.873 174.900 0.035 0.000 0.990 150 G CA -0.151 44.965 45.100 0.027 0.000 0.671 150 G HN 0.028 nan 8.290 nan 0.000 0.521 151 K N 0.236 120.659 120.400 0.039 0.000 2.156 151 K HA 0.606 4.915 4.320 -0.019 0.000 0.254 151 K C 0.398 177.036 176.600 0.065 0.000 0.950 151 K CA -0.815 55.498 56.287 0.043 0.000 0.849 151 K CB 2.537 35.056 32.500 0.031 0.000 1.100 151 K HN 0.057 nan 8.250 nan 0.000 0.434 152 V N 3.005 122.971 119.914 0.086 0.000 2.479 152 V HA -0.024 4.084 4.120 -0.019 0.000 0.281 152 V C 1.433 177.571 176.094 0.075 0.000 1.031 152 V CA -0.015 62.359 62.300 0.124 0.000 1.038 152 V CB 0.806 32.753 31.823 0.207 0.000 0.981 152 V HN 0.708 nan 8.190 nan 0.000 0.478 153 V N 1.757 121.700 119.914 0.048 0.000 3.431 153 V HA 0.441 4.550 4.120 -0.019 0.000 0.253 153 V C 0.508 176.594 176.094 -0.012 0.000 1.184 153 V CA 0.528 62.840 62.300 0.019 0.000 1.104 153 V CB -0.158 31.675 31.823 0.017 0.000 0.799 153 V HN 0.765 nan 8.190 nan 0.000 0.462 154 K N -0.019 120.355 120.400 -0.044 0.000 2.572 154 K HA 0.621 4.929 4.320 -0.019 0.000 0.263 154 K C -2.080 174.404 176.600 -0.193 0.000 0.932 154 K CA -0.517 55.697 56.287 -0.122 0.000 0.838 154 K CB 2.958 35.340 32.500 -0.196 0.000 1.366 154 K HN 0.009 nan 8.250 nan 0.000 0.425 155 V N 3.432 123.207 119.914 -0.232 0.000 2.417 155 V HA 0.478 4.586 4.120 -0.019 0.000 0.291 155 V C -0.631 175.233 176.094 -0.383 0.000 1.024 155 V CA -0.838 61.212 62.300 -0.416 0.000 0.861 155 V CB 1.596 33.181 31.823 -0.398 0.000 0.985 155 V HN 0.478 nan 8.190 nan 0.000 0.436 156 V N 4.346 123.986 119.914 -0.458 0.000 2.448 156 V HA 0.691 4.799 4.120 -0.019 0.000 0.295 156 V C 0.251 176.206 176.094 -0.231 0.000 1.025 156 V CA -0.303 61.806 62.300 -0.319 0.000 0.859 156 V CB 1.986 33.578 31.823 -0.385 0.000 0.988 156 V HN 1.049 nan 8.190 nan 0.000 0.431 157 T N 1.026 115.501 114.554 -0.131 0.000 2.930 157 T HA 0.932 5.270 4.350 -0.019 0.000 0.290 157 T C 0.155 174.848 174.700 -0.012 0.000 1.052 157 T CA -0.027 62.030 62.100 -0.072 0.000 1.017 157 T CB 1.833 70.661 68.868 -0.066 0.000 1.137 157 T HN 1.999 nan 8.240 nan 0.000 0.511 158 G N 1.182 109.989 108.800 0.012 0.000 2.748 158 G HA2 0.154 4.103 3.960 -0.019 0.000 0.484 158 G HA3 0.154 4.103 3.960 -0.019 0.000 0.484 158 G C -0.125 174.811 174.900 0.061 0.000 1.342 158 G CA -0.399 44.722 45.100 0.035 0.000 0.861 158 G HN 1.836 nan 8.290 nan 0.000 0.533 159 T N -1.378 113.217 114.554 0.070 0.000 2.913 159 T HA 0.611 4.950 4.350 -0.019 0.000 0.297 159 T C 0.579 175.353 174.700 0.123 0.000 1.029 159 T CA -0.010 62.147 62.100 0.094 0.000 1.104 159 T CB 1.026 69.945 68.868 0.085 0.000 0.964 159 T HN 0.686 nan 8.240 nan 0.000 0.532 160 M N 3.076 122.775 119.600 0.165 0.000 2.243 160 M HA 0.321 4.789 4.480 -0.019 0.000 0.324 160 M C 0.566 176.982 176.300 0.193 0.000 1.031 160 M CA -0.886 54.527 55.300 0.188 0.000 0.949 160 M CB 2.220 34.982 32.600 0.269 0.000 1.615 160 M HN 0.950 nan 8.290 nan 0.000 0.430 161 T N -2.061 112.547 114.554 0.091 0.000 2.788 161 T HA 0.151 4.490 4.350 -0.019 0.000 0.287 161 T C 0.914 175.539 174.700 -0.126 0.000 1.007 161 T CA -0.494 61.607 62.100 0.001 0.000 1.005 161 T CB 1.253 70.083 68.868 -0.063 0.000 1.012 161 T HN 0.827 nan 8.240 nan 0.000 0.530 162 E N -0.021 119.867 120.200 -0.519 0.000 2.153 162 E HA -0.152 4.187 4.350 -0.019 0.000 0.194 162 E C 2.177 178.661 176.600 -0.193 0.000 0.988 162 E CA 1.057 57.169 56.400 -0.479 0.000 0.811 162 E CB -0.222 28.996 29.700 -0.805 0.000 0.746 162 E HN 0.700 nan 8.360 nan 0.000 0.466 163 S N -0.223 115.361 115.700 -0.194 0.000 2.356 163 S HA -0.169 4.290 4.470 -0.019 0.000 0.223 163 S C 1.961 176.491 174.600 -0.116 0.000 1.032 163 S CA 1.315 59.433 58.200 -0.136 0.000 1.005 163 S CB -0.102 63.013 63.200 -0.141 0.000 0.867 163 S HN 0.268 nan 8.310 nan 0.000 0.449 164 M N 0.582 120.077 119.600 -0.175 0.000 2.086 164 M HA -0.074 4.395 4.480 -0.019 0.000 0.261 164 M C 2.076 178.126 176.300 -0.416 0.000 1.067 164 M CA 1.630 56.708 55.300 -0.371 0.000 1.116 164 M CB -0.602 31.836 32.600 -0.270 0.000 1.348 164 M HN 0.352 nan 8.290 nan 0.000 0.407 165 I N -0.841 119.687 120.570 -0.070 0.000 2.151 165 I HA -0.392 3.767 4.170 -0.019 0.000 0.243 165 I C 2.727 178.840 176.117 -0.005 0.000 1.080 165 I CA 1.519 62.878 61.300 0.098 0.000 1.339 165 I CB -0.897 37.169 38.000 0.109 0.000 1.039 165 I HN 0.432 nan 8.210 nan 0.000 0.409 166 H N 1.333 120.352 119.070 -0.085 0.000 2.319 166 H HA -0.215 4.328 4.556 -0.022 0.000 0.299 166 H C 1.621 176.890 175.328 -0.098 0.000 1.092 166 H CA 2.291 58.329 56.048 -0.017 0.000 1.302 166 H CB -0.049 29.750 29.762 0.063 0.000 1.373 166 H HN 0.325 nan 8.280 nan 0.000 0.497 167 D N -0.116 120.277 120.400 -0.013 0.000 2.149 167 D HA -0.117 4.511 4.640 -0.019 0.000 0.201 167 D C 2.172 178.440 176.300 -0.054 0.000 0.972 167 D CA 0.696 54.664 54.000 -0.054 0.000 0.835 167 D CB -0.522 40.226 40.800 -0.086 0.000 0.966 167 D HN 0.418 nan 8.370 nan 0.000 0.476 168 Y N 0.712 120.994 120.300 -0.030 0.000 2.181 168 Y HA -0.064 4.473 4.550 -0.021 0.000 0.288 168 Y C 2.484 178.326 175.900 -0.097 0.000 1.146 168 Y CA 0.539 58.629 58.100 -0.015 0.000 1.164 168 Y CB -0.789 37.728 38.460 0.095 0.000 0.982 168 Y HN -0.016 nan 8.280 nan 0.000 0.515 169 M N -0.552 118.954 119.600 -0.157 0.000 2.159 169 M HA -0.220 4.248 4.480 -0.019 0.000 0.263 169 M C 1.990 177.960 176.300 -0.550 0.000 1.063 169 M CA 1.859 56.812 55.300 -0.579 0.000 1.110 169 M CB -0.514 31.207 32.600 -1.465 0.000 1.374 169 M HN 0.207 nan 8.290 nan 0.000 0.411 170 N N 1.008 119.431 118.700 -0.461 0.000 2.166 170 N HA -0.168 4.560 4.740 -0.019 0.000 0.186 170 N C 1.507 177.025 175.510 0.014 0.000 1.019 170 N CA 0.979 53.991 53.050 -0.063 0.000 0.856 170 N CB -0.164 38.317 38.487 -0.010 0.000 0.993 170 N HN 0.182 nan 8.380 nan 0.000 0.426 171 L N 1.071 122.304 121.223 0.017 0.000 2.013 171 L HA -0.086 4.243 4.340 -0.019 0.000 0.212 171 L C 1.781 178.678 176.870 0.045 0.000 1.073 171 L CA 1.726 56.600 54.840 0.057 0.000 0.753 171 L CB -0.613 41.509 42.059 0.104 0.000 0.890 171 L HN 0.504 nan 8.230 nan 0.000 0.432 172 I N -2.376 118.213 120.570 0.031 0.000 3.860 172 I HA 0.104 4.262 4.170 -0.019 0.000 0.319 172 I C 0.780 176.926 176.117 0.048 0.000 1.279 172 I CA -0.401 60.923 61.300 0.039 0.000 1.220 172 I CB -0.606 37.421 38.000 0.045 0.000 1.027 172 I HN 0.172 nan 8.210 nan 0.000 0.428 173 K N 3.127 123.563 120.400 0.059 0.000 2.436 173 K HA 0.236 4.544 4.320 -0.019 0.000 0.275 173 K C -1.707 174.935 176.600 0.071 0.000 0.999 173 K CA -0.978 55.364 56.287 0.092 0.000 0.980 173 K CB 0.279 32.884 32.500 0.175 0.000 0.919 173 K HN -0.038 nan 8.250 nan 0.000 0.484 174 P HA -0.040 nan 4.420 nan 0.000 0.222 174 P C 0.110 177.433 177.300 0.037 0.000 1.153 174 P CA 0.764 63.889 63.100 0.042 0.000 0.798 174 P CB 0.268 31.988 31.700 0.034 0.000 0.796 175 G N -0.651 108.174 108.800 0.041 0.000 2.601 175 G HA2 0.285 4.234 3.960 -0.019 0.000 0.291 175 G HA3 0.285 4.234 3.960 -0.019 0.000 0.291 175 G C -1.870 173.050 174.900 0.034 0.000 1.456 175 G CA -0.606 44.513 45.100 0.031 0.000 0.804 175 G HN -0.111 nan 8.290 nan 0.000 0.499 176 E N 0.604 120.820 120.200 0.026 0.000 2.130 176 E HA 0.524 4.862 4.350 -0.019 0.000 0.284 176 E C -0.140 176.462 176.600 0.002 0.000 1.018 176 E CA -0.247 56.168 56.400 0.026 0.000 0.817 176 E CB 1.548 31.266 29.700 0.030 0.000 1.078 176 E HN 0.360 nan 8.360 nan 0.000 0.396 177 T N 0.000 114.541 114.554 -0.022 0.000 3.816 177 T HA 0.000 4.338 4.350 -0.019 0.000 0.228 177 T CA 0.000 62.077 62.100 -0.038 0.000 1.349 177 T CB 0.000 68.837 68.868 -0.052 0.000 0.612 177 T HN 0.000 nan 8.240 nan 0.000 0.658