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 1j40_1_B 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 0.000 175.725 176.094 -0.615 0.000 1.182 1 V CA 0.000 62.004 62.300 -0.493 0.000 1.235 1 V CB 0.000 31.666 31.823 -0.261 0.000 1.184 2 H N 3.531 122.577 119.070 -0.041 0.000 2.906 2 H HA 0.732 5.288 4.556 -0.000 0.000 0.324 2 H C -0.708 174.590 175.328 -0.050 0.000 0.973 2 H CA -0.655 55.366 56.048 -0.045 0.000 1.321 2 H CB 1.683 31.423 29.762 -0.036 0.000 1.535 2 H HN 0.398 nan 8.280 nan 0.000 0.518 3 L N 2.592 123.826 121.223 0.019 0.000 2.371 3 L HA 0.258 4.598 4.340 -0.000 0.000 0.272 3 L C 0.963 177.829 176.870 -0.007 0.000 1.124 3 L CA -0.243 54.584 54.840 -0.021 0.000 0.816 3 L CB 1.006 43.021 42.059 -0.074 0.000 1.129 3 L HN 0.787 nan 8.230 nan 0.000 0.448 4 T N -0.176 114.369 114.554 -0.015 0.000 2.813 4 T HA 0.198 4.548 4.350 -0.000 0.000 0.297 4 T C -1.841 172.840 174.700 -0.031 0.000 1.036 4 T CA -1.319 60.770 62.100 -0.018 0.000 1.044 4 T CB 0.655 69.513 68.868 -0.018 0.000 0.993 4 T HN 0.430 nan 8.240 nan 0.000 0.535 5 P HA -0.157 nan 4.420 nan 0.000 0.216 5 P C 1.655 178.934 177.300 -0.034 0.000 1.153 5 P CA 1.131 64.212 63.100 -0.032 0.000 0.858 5 P CB 0.032 31.716 31.700 -0.026 0.000 0.789 6 E N 0.363 120.545 120.200 -0.030 0.000 2.106 6 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 6 E C 1.810 178.387 176.600 -0.038 0.000 0.984 6 E CA 1.210 57.593 56.400 -0.028 0.000 0.806 6 E CB -1.069 28.618 29.700 -0.023 0.000 0.750 6 E HN 0.405 nan 8.360 nan 0.000 0.458 7 E N 1.272 121.444 120.200 -0.046 0.000 2.077 7 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 7 E C 2.110 178.654 176.600 -0.093 0.000 0.989 7 E CA 0.955 57.315 56.400 -0.067 0.000 0.800 7 E CB -0.027 29.631 29.700 -0.069 0.000 0.746 7 E HN 0.237 nan 8.360 nan 0.000 0.452 8 K N 0.392 120.741 120.400 -0.086 0.000 2.032 8 K HA -0.110 4.210 4.320 -0.000 0.000 0.209 8 K C 2.406 178.959 176.600 -0.077 0.000 1.048 8 K CA 1.352 57.579 56.287 -0.100 0.000 0.927 8 K CB -0.097 32.354 32.500 -0.082 0.000 0.712 8 K HN -0.065 nan 8.250 nan 0.000 0.441 9 S N 0.730 116.401 115.700 -0.049 0.000 2.370 9 S HA -0.178 4.292 4.470 -0.000 0.000 0.226 9 S C 2.090 176.683 174.600 -0.012 0.000 1.033 9 S CA 1.325 59.509 58.200 -0.026 0.000 1.011 9 S CB -0.249 62.939 63.200 -0.019 0.000 0.852 9 S HN 0.454 nan 8.310 nan 0.000 0.457 10 A N 1.032 123.840 122.820 -0.021 0.000 1.877 10 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 10 A C 2.349 179.959 177.584 0.043 0.000 1.186 10 A CA 1.509 53.548 52.037 0.004 0.000 0.620 10 A CB -0.954 18.039 19.000 -0.011 0.000 0.822 10 A HN 0.334 nan 8.150 nan 0.000 0.443 11 V N -0.279 119.607 119.914 -0.047 0.000 2.287 11 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 11 V C 2.781 178.932 176.094 0.096 0.000 1.053 11 V CA 2.589 64.816 62.300 -0.121 0.000 1.027 11 V CB -1.221 30.330 31.823 -0.453 0.000 0.646 11 V HN 0.615 nan 8.190 nan 0.000 0.447 12 T N 0.119 114.695 114.554 0.036 0.000 2.746 12 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 12 T C 2.039 176.834 174.700 0.158 0.000 1.039 12 T CA 1.571 63.729 62.100 0.097 0.000 1.142 12 T CB -0.430 68.454 68.868 0.026 0.000 0.866 12 T HN 0.577 nan 8.240 nan 0.000 0.444 13 A N 1.109 123.992 122.820 0.105 0.000 1.883 13 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 13 A C 2.254 179.898 177.584 0.101 0.000 1.186 13 A CA 1.397 53.486 52.037 0.087 0.000 0.624 13 A CB -0.893 18.135 19.000 0.047 0.000 0.822 13 A HN 0.411 nan 8.150 nan 0.000 0.444 14 L N -1.428 119.866 121.223 0.118 0.000 2.056 14 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 14 L C 2.335 179.297 176.870 0.153 0.000 1.078 14 L CA 1.651 56.491 54.840 0.001 0.000 0.749 14 L CB -0.429 41.622 42.059 -0.013 0.000 0.901 14 L HN 0.689 nan 8.230 nan 0.000 0.433 15 W N 0.219 121.612 121.300 0.156 0.000 2.374 15 W HA -0.149 4.510 4.660 -0.000 0.000 0.288 15 W C 1.967 178.579 176.519 0.155 0.000 1.218 15 W CA 1.220 58.687 57.345 0.204 0.000 1.245 15 W CB -0.327 29.273 29.460 0.232 0.000 1.126 15 W HN 0.385 nan 8.180 nan 0.000 0.545 16 G N 0.713 109.649 108.800 0.226 0.000 2.479 16 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.220 16 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.220 16 G C 1.410 176.345 174.900 0.058 0.000 1.115 16 G CA 0.854 46.025 45.100 0.119 0.000 0.757 16 G HN 0.287 nan 8.290 nan 0.000 0.560 17 K N -0.493 119.964 120.400 0.095 0.000 2.374 17 K HA 0.270 4.590 4.320 -0.000 0.000 0.196 17 K C 0.146 176.826 176.600 0.133 0.000 1.023 17 K CA -0.343 56.039 56.287 0.157 0.000 1.103 17 K CB 1.157 33.843 32.500 0.310 0.000 0.848 17 K HN 0.108 nan 8.250 nan 0.000 0.528 18 V N 2.876 122.767 119.914 -0.037 0.000 2.555 18 V HA 0.003 4.123 4.120 -0.000 0.000 0.286 18 V C 0.157 176.074 176.094 -0.294 0.000 1.044 18 V CA -0.687 61.459 62.300 -0.256 0.000 1.026 18 V CB 0.914 32.261 31.823 -0.794 0.000 0.981 18 V HN 0.250 nan 8.190 nan 0.000 0.480 19 N N 4.887 123.442 118.700 -0.241 0.000 2.555 19 N HA 0.094 4.834 4.740 -0.000 0.000 0.244 19 N C 0.742 176.121 175.510 -0.218 0.000 1.114 19 N CA 0.059 53.000 53.050 -0.182 0.000 0.963 19 N CB 1.179 39.599 38.487 -0.111 0.000 1.276 19 N HN 0.387 nan 8.380 nan 0.000 0.510 20 V N 2.740 122.524 119.914 -0.216 0.000 2.332 20 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 20 V C 1.516 177.573 176.094 -0.061 0.000 1.055 20 V CA 1.718 63.924 62.300 -0.156 0.000 1.038 20 V CB -0.393 31.424 31.823 -0.011 0.000 0.651 20 V HN 0.548 nan 8.190 nan 0.000 0.450 21 D N -0.293 120.083 120.400 -0.041 0.000 2.103 21 D HA -0.190 4.450 4.640 -0.000 0.000 0.190 21 D C 2.253 178.529 176.300 -0.040 0.000 0.997 21 D CA 1.465 55.451 54.000 -0.024 0.000 0.833 21 D CB -0.331 40.459 40.800 -0.018 0.000 0.961 21 D HN 0.433 nan 8.370 nan 0.000 0.447 22 E N 0.496 120.662 120.200 -0.058 0.000 2.058 22 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 22 E C 2.237 178.792 176.600 -0.075 0.000 0.997 22 E CA 0.729 57.101 56.400 -0.047 0.000 0.801 22 E CB -0.027 29.656 29.700 -0.028 0.000 0.746 22 E HN 0.060 nan 8.360 nan 0.000 0.450 23 V N 0.500 120.315 119.914 -0.165 0.000 2.407 23 V HA -0.206 3.913 4.120 -0.000 0.000 0.248 23 V C 2.444 178.458 176.094 -0.132 0.000 1.055 23 V CA 1.828 63.977 62.300 -0.252 0.000 1.049 23 V CB -0.910 30.672 31.823 -0.401 0.000 0.662 23 V HN 0.398 nan 8.190 nan 0.000 0.455 24 G N 0.126 108.882 108.800 -0.073 0.000 2.421 24 G HA2 -0.170 3.789 3.960 -0.000 0.000 0.216 24 G HA3 -0.170 3.789 3.960 -0.000 0.000 0.216 24 G C 1.650 176.537 174.900 -0.022 0.000 1.171 24 G CA 0.944 46.027 45.100 -0.028 0.000 0.775 24 G HN 0.572 nan 8.290 nan 0.000 0.543 25 G N 0.577 109.365 108.800 -0.020 0.000 2.440 25 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.218 25 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.218 25 G C 1.620 176.511 174.900 -0.014 0.000 1.154 25 G CA 1.399 46.492 45.100 -0.011 0.000 0.767 25 G HN 0.514 nan 8.290 nan 0.000 0.552 26 E N 0.765 120.954 120.200 -0.018 0.000 2.072 26 E HA 0.052 4.401 4.350 -0.000 0.000 0.191 26 E C 2.695 179.283 176.600 -0.020 0.000 0.985 26 E CA 1.458 57.855 56.400 -0.005 0.000 0.801 26 E CB -0.482 29.236 29.700 0.029 0.000 0.750 26 E HN 0.292 nan 8.360 nan 0.000 0.452 27 A N 0.451 123.247 122.820 -0.040 0.000 1.877 27 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 27 A C 2.204 179.778 177.584 -0.017 0.000 1.186 27 A CA 1.533 53.547 52.037 -0.039 0.000 0.620 27 A CB -0.876 18.084 19.000 -0.066 0.000 0.822 27 A HN 0.389 nan 8.150 nan 0.000 0.443 28 L N 0.141 121.356 121.223 -0.014 0.000 2.046 28 L HA 0.003 4.343 4.340 -0.000 0.000 0.208 28 L C 2.413 179.257 176.870 -0.043 0.000 1.077 28 L CA 2.271 57.101 54.840 -0.017 0.000 0.747 28 L CB -1.096 40.957 42.059 -0.010 0.000 0.896 28 L HN 0.316 nan 8.230 nan 0.000 0.432 29 G N -0.713 108.065 108.800 -0.036 0.000 2.446 29 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.217 29 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.217 29 G C 1.774 176.650 174.900 -0.041 0.000 1.168 29 G CA 0.868 45.945 45.100 -0.037 0.000 0.771 29 G HN 0.392 nan 8.290 nan 0.000 0.551 30 R N -0.589 119.889 120.500 -0.036 0.000 2.115 30 R HA 0.036 4.376 4.340 -0.000 0.000 0.230 30 R C 2.501 178.773 176.300 -0.047 0.000 1.111 30 R CA 0.885 56.953 56.100 -0.052 0.000 0.976 30 R CB -0.438 29.833 30.300 -0.047 0.000 0.870 30 R HN 0.382 nan 8.270 nan 0.000 0.445 31 L N 1.165 122.392 121.223 0.007 0.000 2.012 31 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 31 L C 1.909 178.783 176.870 0.007 0.000 1.073 31 L CA 1.760 56.648 54.840 0.080 0.000 0.748 31 L CB -0.291 41.815 42.059 0.077 0.000 0.891 31 L HN 0.135 nan 8.230 nan 0.000 0.431 32 L N -1.787 119.417 121.223 -0.032 0.000 2.291 32 L HA -0.123 4.217 4.340 -0.000 0.000 0.214 32 L C 2.288 179.104 176.870 -0.090 0.000 1.120 32 L CA 0.544 55.354 54.840 -0.049 0.000 0.799 32 L CB -0.609 41.429 42.059 -0.035 0.000 0.925 32 L HN 0.184 nan 8.230 nan 0.000 0.446 33 V N -0.899 118.951 119.914 -0.107 0.000 2.379 33 V HA -0.129 3.991 4.120 -0.000 0.000 0.243 33 V C 2.328 178.293 176.094 -0.215 0.000 1.035 33 V CA 0.932 63.157 62.300 -0.126 0.000 1.035 33 V CB 0.355 32.117 31.823 -0.101 0.000 0.673 33 V HN 0.140 nan 8.190 nan 0.000 0.457 34 V N -1.333 118.384 119.914 -0.328 0.000 2.488 34 V HA -0.089 4.031 4.120 -0.000 0.000 0.246 34 V C 0.739 176.306 176.094 -0.878 0.000 1.046 34 V CA 1.265 63.204 62.300 -0.602 0.000 1.053 34 V CB -0.502 30.871 31.823 -0.750 0.000 0.679 34 V HN 0.618 nan 8.190 nan 0.000 0.458 35 Y N 0.381 120.413 120.300 -0.447 0.000 2.747 35 Y HA 0.383 4.933 4.550 -0.000 0.000 0.362 35 Y C -1.694 173.606 175.900 -1.001 0.000 1.026 35 Y CA -2.805 54.645 58.100 -1.084 0.000 1.135 35 Y CB 0.380 38.166 38.460 -1.122 0.000 1.175 35 Y HN 0.154 nan 8.280 nan 0.000 0.643 36 P HA -0.172 nan 4.420 nan 0.000 0.225 36 P C 1.131 178.422 177.300 -0.016 0.000 1.148 36 P CA 1.295 64.314 63.100 -0.135 0.000 0.779 36 P CB -0.057 31.640 31.700 -0.006 0.000 0.780 37 W N 1.285 122.634 121.300 0.082 0.000 2.364 37 W HA -0.134 4.526 4.660 -0.000 0.000 0.281 37 W C 1.634 178.175 176.519 0.038 0.000 1.219 37 W CA 1.610 58.978 57.345 0.038 0.000 1.220 37 W CB -2.545 26.932 29.460 0.028 0.000 1.127 37 W HN -0.049 nan 8.180 nan 0.000 0.556 38 T N -1.364 113.101 114.554 -0.148 0.000 3.051 38 T HA -0.181 4.169 4.350 -0.000 0.000 0.269 38 T C 1.475 176.315 174.700 0.233 0.000 1.127 38 T CA 1.478 63.644 62.100 0.110 0.000 1.107 38 T CB -0.586 68.332 68.868 0.084 0.000 0.898 38 T HN 0.486 nan 8.240 nan 0.000 0.517 39 Q N 1.093 120.968 119.800 0.126 0.000 2.439 39 Q HA -0.088 4.252 4.340 -0.000 0.000 0.211 39 Q C 2.497 178.520 176.000 0.039 0.000 0.978 39 Q CA 1.018 56.919 55.803 0.163 0.000 0.897 39 Q CB -0.369 28.421 28.738 0.086 0.000 0.956 39 Q HN 0.773 nan 8.270 nan 0.000 0.483 40 R N 0.004 120.426 120.500 -0.130 0.000 2.170 40 R HA -0.169 4.171 4.340 -0.000 0.000 0.242 40 R C 0.931 176.925 176.300 -0.511 0.000 1.145 40 R CA 1.568 57.455 56.100 -0.357 0.000 0.984 40 R CB -0.470 29.515 30.300 -0.525 0.000 0.869 40 R HN 0.196 nan 8.270 nan 0.000 0.455 41 F N -0.440 119.330 119.950 -0.301 0.000 2.797 41 F HA 0.238 4.765 4.527 -0.000 0.000 0.302 41 F C 0.408 175.568 175.800 -1.068 0.000 1.130 41 F CA 0.047 57.625 58.000 -0.703 0.000 1.387 41 F CB 0.352 38.761 39.000 -0.985 0.000 1.107 41 F HN -0.104 nan 8.300 nan 0.000 0.577 42 F N -1.043 118.790 119.950 -0.195 0.000 2.810 42 F HA 0.246 4.773 4.527 -0.000 0.000 0.353 42 F C 1.451 177.078 175.800 -0.289 0.000 1.227 42 F CA -0.852 56.834 58.000 -0.524 0.000 1.210 42 F CB -0.393 38.193 39.000 -0.691 0.000 1.039 42 F HN -0.155 nan 8.300 nan 0.000 0.509 43 E N 0.821 120.990 120.200 -0.050 0.000 2.130 43 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 43 E C 2.268 178.923 176.600 0.091 0.000 0.998 43 E CA 1.921 58.332 56.400 0.019 0.000 0.806 43 E CB 0.161 29.853 29.700 -0.013 0.000 0.738 43 E HN 0.352 nan 8.360 nan 0.000 0.459 44 S N -0.617 115.152 115.700 0.116 0.000 2.507 44 S HA -0.081 4.389 4.470 -0.000 0.000 0.235 44 S C 1.351 176.192 174.600 0.401 0.000 0.988 44 S CA 0.286 58.618 58.200 0.221 0.000 0.944 44 S CB -0.211 63.122 63.200 0.222 0.000 0.762 44 S HN 0.161 nan 8.310 nan 0.000 0.526 45 F N 2.612 122.622 119.950 0.099 0.000 2.780 45 F HA 0.402 4.929 4.527 -0.000 0.000 0.299 45 F C 1.973 177.804 175.800 0.052 0.000 1.146 45 F CA -0.470 57.578 58.000 0.080 0.000 1.428 45 F CB -0.724 38.332 39.000 0.093 0.000 1.115 45 F HN 0.497 nan 8.300 nan 0.000 0.583 46 G N -0.026 108.912 108.800 0.229 0.000 2.503 46 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.235 46 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.235 46 G C -0.611 174.354 174.900 0.108 0.000 1.179 46 G CA -0.280 44.898 45.100 0.130 0.000 0.944 46 G HN 0.141 nan 8.290 nan 0.000 0.580 47 D N 1.519 121.966 120.400 0.077 0.000 2.363 47 D HA 0.416 5.056 4.640 -0.000 0.000 0.263 47 D C 1.097 177.434 176.300 0.062 0.000 1.258 47 D CA 0.219 54.253 54.000 0.057 0.000 0.907 47 D CB 0.111 40.934 40.800 0.038 0.000 1.107 47 D HN 0.450 nan 8.370 nan 0.000 0.495 48 L N 2.943 124.201 121.223 0.057 0.000 3.289 48 L HA 0.080 4.420 4.340 -0.000 0.000 0.291 48 L C 1.775 178.664 176.870 0.031 0.000 1.279 48 L CA -0.198 54.672 54.840 0.049 0.000 1.025 48 L CB 0.295 42.393 42.059 0.065 0.000 1.413 48 L HN 0.293 nan 8.230 nan 0.000 0.593 49 S N -1.643 114.072 115.700 0.026 0.000 2.461 49 S HA 0.016 4.486 4.470 -0.000 0.000 0.228 49 S C 0.991 175.597 174.600 0.011 0.000 1.005 49 S CA 0.643 58.855 58.200 0.019 0.000 0.942 49 S CB -0.275 62.936 63.200 0.018 0.000 0.776 49 S HN 0.481 nan 8.310 nan 0.000 0.514 50 T N -3.210 111.348 114.554 0.006 0.000 2.865 50 T HA 0.585 4.935 4.350 -0.000 0.000 0.294 50 T C -2.792 171.903 174.700 -0.008 0.000 1.119 50 T CA -1.725 60.374 62.100 -0.002 0.000 1.007 50 T CB 1.392 70.258 68.868 -0.002 0.000 1.225 50 T HN -0.237 nan 8.240 nan 0.000 0.515 51 P HA -0.048 nan 4.420 nan 0.000 0.215 51 P C 0.893 178.182 177.300 -0.018 0.000 1.157 51 P CA 1.125 64.210 63.100 -0.025 0.000 0.868 51 P CB -0.016 31.664 31.700 -0.033 0.000 0.788 52 D N -0.840 119.552 120.400 -0.014 0.000 2.144 52 D HA -0.098 4.542 4.640 -0.000 0.000 0.200 52 D C 2.013 178.310 176.300 -0.005 0.000 0.978 52 D CA 1.461 55.455 54.000 -0.010 0.000 0.833 52 D CB -0.820 39.974 40.800 -0.009 0.000 0.961 52 D HN 0.054 nan 8.370 nan 0.000 0.470 53 A N 0.548 123.368 122.820 -0.000 0.000 1.933 53 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 53 A C 2.503 180.094 177.584 0.013 0.000 1.175 53 A CA 1.244 53.286 52.037 0.008 0.000 0.628 53 A CB -0.662 18.346 19.000 0.013 0.000 0.814 53 A HN 0.150 nan 8.150 nan 0.000 0.444 54 V N -0.096 119.822 119.914 0.008 0.000 2.270 54 V HA -0.250 3.870 4.120 -0.000 0.000 0.245 54 V C 2.682 178.776 176.094 0.000 0.000 1.043 54 V CA 1.944 64.249 62.300 0.008 0.000 1.014 54 V CB -0.655 31.164 31.823 -0.007 0.000 0.645 54 V HN 0.492 nan 8.190 nan 0.000 0.447 55 M N 0.632 120.227 119.600 -0.009 0.000 2.159 55 M HA -0.041 4.439 4.480 -0.000 0.000 0.263 55 M C 2.101 178.396 176.300 -0.008 0.000 1.063 55 M CA 2.022 57.316 55.300 -0.011 0.000 1.110 55 M CB -1.605 30.987 32.600 -0.014 0.000 1.374 55 M HN 0.452 nan 8.290 nan 0.000 0.411 56 G N 0.132 108.928 108.800 -0.007 0.000 3.042 56 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.212 56 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.212 56 G C 0.564 175.459 174.900 -0.008 0.000 1.166 56 G CA -0.290 44.805 45.100 -0.009 0.000 0.767 56 G HN 0.408 nan 8.290 nan 0.000 0.546 57 N N 1.354 120.053 118.700 -0.000 0.000 2.434 57 N HA 0.073 4.813 4.740 -0.000 0.000 0.268 57 N C -1.480 174.015 175.510 -0.026 0.000 1.256 57 N CA -1.228 51.823 53.050 0.002 0.000 0.914 57 N CB 1.906 40.414 38.487 0.036 0.000 1.088 57 N HN -0.076 nan 8.380 nan 0.000 0.478 58 P HA -0.091 nan 4.420 nan 0.000 0.218 58 P C 0.813 178.038 177.300 -0.124 0.000 1.149 58 P CA 1.426 64.487 63.100 -0.065 0.000 0.817 58 P CB 0.351 32.016 31.700 -0.057 0.000 0.785 59 K N -0.634 119.640 120.400 -0.210 0.000 2.097 59 K HA -0.045 4.275 4.320 -0.000 0.000 0.205 59 K C 1.967 178.274 176.600 -0.487 0.000 1.050 59 K CA 1.015 56.998 56.287 -0.508 0.000 0.938 59 K CB -0.770 31.242 32.500 -0.813 0.000 0.718 59 K HN -0.005 nan 8.250 nan 0.000 0.442 60 V N 1.980 121.815 119.914 -0.131 0.000 2.295 60 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 60 V C 2.044 178.157 176.094 0.032 0.000 1.049 60 V CA 1.772 64.117 62.300 0.074 0.000 1.024 60 V CB -0.354 31.507 31.823 0.064 0.000 0.648 60 V HN 0.290 nan 8.190 nan 0.000 0.447 61 K N 0.161 120.552 120.400 -0.015 0.000 2.057 61 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 61 K C 2.300 178.897 176.600 -0.005 0.000 1.049 61 K CA 1.467 57.747 56.287 -0.011 0.000 0.931 61 K CB -0.436 32.051 32.500 -0.022 0.000 0.714 61 K HN 0.468 nan 8.250 nan 0.000 0.440 62 A N 0.696 123.500 122.820 -0.028 0.000 1.930 62 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 62 A C 1.920 179.531 177.584 0.044 0.000 1.175 62 A CA 1.700 53.730 52.037 -0.013 0.000 0.627 62 A CB -0.678 18.292 19.000 -0.050 0.000 0.815 62 A HN 0.336 nan 8.150 nan 0.000 0.443 63 H N -0.377 118.683 119.070 -0.016 0.000 2.389 63 H HA 0.021 4.577 4.556 -0.000 0.000 0.299 63 H C 2.197 177.591 175.328 0.111 0.000 1.081 63 H CA 1.531 57.645 56.048 0.110 0.000 1.345 63 H CB -0.504 29.438 29.762 0.300 0.000 1.393 63 H HN 0.359 nan 8.280 nan 0.000 0.520 64 G N 0.454 109.294 108.800 0.065 0.000 2.469 64 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.220 64 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.220 64 G C 1.622 176.519 174.900 -0.006 0.000 1.136 64 G CA 0.957 46.065 45.100 0.012 0.000 0.759 64 G HN 0.392 nan 8.290 nan 0.000 0.562 65 K N 0.329 120.727 120.400 -0.003 0.000 2.057 65 K HA -0.059 4.261 4.320 -0.000 0.000 0.207 65 K C 2.580 179.192 176.600 0.020 0.000 1.049 65 K CA 1.279 57.574 56.287 0.013 0.000 0.931 65 K CB -0.122 32.385 32.500 0.012 0.000 0.714 65 K HN 0.239 nan 8.250 nan 0.000 0.440 66 K N 0.487 120.867 120.400 -0.034 0.000 2.026 66 K HA -0.108 4.212 4.320 -0.000 0.000 0.208 66 K C 2.134 178.743 176.600 0.015 0.000 1.048 66 K CA 1.291 57.561 56.287 -0.028 0.000 0.929 66 K CB -0.201 32.223 32.500 -0.126 0.000 0.713 66 K HN -0.062 nan 8.250 nan 0.000 0.439 67 V N 2.097 121.988 119.914 -0.037 0.000 2.255 67 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 67 V C 2.286 178.479 176.094 0.165 0.000 1.051 67 V CA 1.575 63.915 62.300 0.066 0.000 1.018 67 V CB -0.362 31.488 31.823 0.045 0.000 0.641 67 V HN 0.343 nan 8.190 nan 0.000 0.445 68 L N 0.106 121.418 121.223 0.149 0.000 2.201 68 L HA -0.060 4.280 4.340 -0.000 0.000 0.212 68 L C 2.531 179.615 176.870 0.356 0.000 1.105 68 L CA 1.690 56.691 54.840 0.269 0.000 0.775 68 L CB -1.196 40.983 42.059 0.199 0.000 0.913 68 L HN 0.510 nan 8.230 nan 0.000 0.440 69 G N -0.356 108.583 108.800 0.231 0.000 2.446 69 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.217 69 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.217 69 G C 1.718 176.748 174.900 0.217 0.000 1.168 69 G CA 0.861 46.088 45.100 0.211 0.000 0.771 69 G HN 0.491 nan 8.290 nan 0.000 0.551 70 A N 0.151 123.102 122.820 0.218 0.000 1.898 70 A HA 0.125 4.445 4.320 -0.000 0.000 0.216 70 A C 2.174 179.951 177.584 0.321 0.000 1.181 70 A CA 1.439 53.607 52.037 0.218 0.000 0.620 70 A CB -0.534 18.620 19.000 0.258 0.000 0.819 70 A HN 0.372 nan 8.150 nan 0.000 0.442 71 F N 0.669 120.761 119.950 0.235 0.000 2.095 71 F HA -0.186 4.341 4.527 0.000 0.000 0.298 71 F C 2.765 178.592 175.800 0.046 0.000 1.104 71 F CA 1.920 60.032 58.000 0.186 0.000 1.232 71 F CB -0.320 38.752 39.000 0.120 0.000 0.987 71 F HN 0.233 nan 8.300 nan 0.000 0.475 72 S N -0.005 115.874 115.700 0.299 0.000 2.370 72 S HA -0.228 4.242 4.470 -0.000 0.000 0.226 72 S C 1.742 176.341 174.600 -0.001 0.000 1.033 72 S CA 1.833 60.147 58.200 0.190 0.000 1.011 72 S CB -0.571 62.968 63.200 0.565 0.000 0.852 72 S HN 0.470 nan 8.310 nan 0.000 0.457 73 D N 0.630 121.058 120.400 0.048 0.000 2.144 73 D HA -0.043 4.597 4.640 -0.000 0.000 0.199 73 D C 2.066 178.334 176.300 -0.053 0.000 0.984 73 D CA 1.248 55.248 54.000 -0.001 0.000 0.834 73 D CB -1.032 39.765 40.800 -0.005 0.000 0.955 73 D HN 0.531 nan 8.370 nan 0.000 0.465 74 G N 0.754 109.475 108.800 -0.132 0.000 2.432 74 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.219 74 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.219 74 G C 1.696 176.471 174.900 -0.207 0.000 1.135 74 G CA 0.157 45.177 45.100 -0.133 0.000 0.767 74 G HN 0.274 nan 8.290 nan 0.000 0.550 75 L N 0.481 121.479 121.223 -0.375 0.000 2.265 75 L HA -0.000 4.340 4.340 -0.000 0.000 0.215 75 L C 3.054 179.739 176.870 -0.308 0.000 1.117 75 L CA 0.696 55.282 54.840 -0.423 0.000 0.782 75 L CB -0.198 41.507 42.059 -0.590 0.000 0.914 75 L HN 0.312 nan 8.230 nan 0.000 0.441 76 A N -1.396 121.239 122.820 -0.310 0.000 2.208 76 A HA -0.041 4.279 4.320 -0.000 0.000 0.209 76 A C 0.521 177.657 177.584 -0.747 0.000 1.161 76 A CA 0.485 52.238 52.037 -0.473 0.000 0.782 76 A CB -0.499 18.198 19.000 -0.505 0.000 0.816 76 A HN 0.526 nan 8.150 nan 0.000 0.477 77 H N -1.365 117.616 119.070 -0.148 0.000 2.779 77 H HA 0.272 4.828 4.556 -0.000 0.000 0.230 77 H C 0.471 175.730 175.328 -0.116 0.000 1.365 77 H CA -0.579 55.394 56.048 -0.126 0.000 1.086 77 H CB 0.492 30.167 29.762 -0.145 0.000 2.038 77 H HN 0.138 nan 8.280 nan 0.000 0.558 78 L N 0.588 121.767 121.223 -0.074 0.000 2.362 78 L HA -0.085 4.255 4.340 -0.000 0.000 0.219 78 L C 0.997 177.841 176.870 -0.042 0.000 1.134 78 L CA 1.481 56.271 54.840 -0.084 0.000 0.807 78 L CB -0.184 41.798 42.059 -0.130 0.000 0.927 78 L HN 0.487 nan 8.230 nan 0.000 0.447 79 D N -1.642 118.747 120.400 -0.018 0.000 2.339 79 D HA 0.004 4.644 4.640 -0.000 0.000 0.217 79 D C 0.640 176.943 176.300 0.005 0.000 1.050 79 D CA 0.302 54.303 54.000 0.001 0.000 0.856 79 D CB 0.171 40.972 40.800 0.001 0.000 0.922 79 D HN 0.184 nan 8.370 nan 0.000 0.518 80 N N 0.620 119.325 118.700 0.008 0.000 2.672 80 N HA 0.126 4.866 4.740 -0.000 0.000 0.295 80 N C 0.757 176.258 175.510 -0.016 0.000 1.924 80 N CA -0.062 52.981 53.050 -0.012 0.000 0.851 80 N CB 0.042 38.516 38.487 -0.023 0.000 1.281 80 N HN -0.089 nan 8.380 nan 0.000 0.494 81 L N 0.106 121.332 121.223 0.004 0.000 2.093 81 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 81 L C 1.987 178.917 176.870 0.100 0.000 1.085 81 L CA 0.989 55.879 54.840 0.084 0.000 0.755 81 L CB -0.057 42.040 42.059 0.063 0.000 0.904 81 L HN 0.286 nan 8.230 nan 0.000 0.435 82 K N 0.049 120.436 120.400 -0.021 0.000 2.026 82 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 82 K C 2.145 178.738 176.600 -0.012 0.000 1.048 82 K CA 1.392 57.638 56.287 -0.067 0.000 0.929 82 K CB -0.491 31.834 32.500 -0.291 0.000 0.713 82 K HN 0.374 nan 8.250 nan 0.000 0.439 83 G N 0.419 109.192 108.800 -0.046 0.000 2.402 83 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 83 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 83 G C 1.483 176.314 174.900 -0.116 0.000 1.162 83 G CA 1.224 46.286 45.100 -0.063 0.000 0.777 83 G HN 0.205 nan 8.290 nan 0.000 0.539 84 T N 0.912 115.359 114.554 -0.180 0.000 2.665 84 T HA -0.114 4.236 4.350 -0.000 0.000 0.268 84 T C 1.647 176.064 174.700 -0.472 0.000 1.035 84 T CA 1.096 62.959 62.100 -0.396 0.000 1.151 84 T CB -0.296 68.284 68.868 -0.480 0.000 0.862 84 T HN 0.240 nan 8.240 nan 0.000 0.438 85 F N 0.554 120.449 119.950 -0.091 0.000 2.660 85 F HA 0.505 5.033 4.527 0.000 0.000 0.302 85 F C 1.961 177.741 175.800 -0.033 0.000 1.103 85 F CA -0.583 57.371 58.000 -0.076 0.000 1.340 85 F CB -0.447 38.484 39.000 -0.115 0.000 1.048 85 F HN 0.088 nan 8.300 nan 0.000 0.551 86 A N 0.319 123.189 122.820 0.085 0.000 1.877 86 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 86 A C 2.399 180.030 177.584 0.078 0.000 1.186 86 A CA 2.518 54.609 52.037 0.091 0.000 0.620 86 A CB -1.251 17.780 19.000 0.052 0.000 0.822 86 A HN 0.392 nan 8.150 nan 0.000 0.443 87 T N -1.601 112.977 114.554 0.040 0.000 2.867 87 T HA 0.005 4.355 4.350 -0.000 0.000 0.268 87 T C 1.811 176.563 174.700 0.087 0.000 1.057 87 T CA 1.299 63.423 62.100 0.041 0.000 1.136 87 T CB -0.475 68.398 68.868 0.009 0.000 0.874 87 T HN 0.270 nan 8.240 nan 0.000 0.466 88 L N 1.093 122.395 121.223 0.132 0.000 2.141 88 L HA -0.027 4.312 4.340 -0.000 0.000 0.209 88 L C 3.169 180.212 176.870 0.289 0.000 1.094 88 L CA 1.121 56.106 54.840 0.242 0.000 0.763 88 L CB -0.595 41.638 42.059 0.290 0.000 0.908 88 L HN 0.361 nan 8.230 nan 0.000 0.437 89 S N -0.041 115.776 115.700 0.194 0.000 2.348 89 S HA -0.223 4.247 4.470 -0.000 0.000 0.221 89 S C 1.841 176.512 174.600 0.118 0.000 1.033 89 S CA 1.543 59.870 58.200 0.211 0.000 1.010 89 S CB -0.096 63.238 63.200 0.224 0.000 0.891 89 S HN 0.429 nan 8.310 nan 0.000 0.442 90 E N 0.187 120.431 120.200 0.074 0.000 2.118 90 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 90 E C 2.090 178.673 176.600 -0.028 0.000 0.992 90 E CA 1.339 57.742 56.400 0.004 0.000 0.804 90 E CB -0.276 29.435 29.700 0.018 0.000 0.741 90 E HN 0.433 nan 8.360 nan 0.000 0.458 91 L N 0.340 121.580 121.223 0.028 0.000 2.027 91 L HA -0.174 4.166 4.340 -0.000 0.000 0.206 91 L C 1.987 178.813 176.870 -0.073 0.000 1.074 91 L CA 1.934 56.760 54.840 -0.022 0.000 0.745 91 L CB -0.280 41.781 42.059 0.002 0.000 0.898 91 L HN 0.078 nan 8.230 nan 0.000 0.433 92 H N -2.228 116.846 119.070 0.007 0.000 2.457 92 H HA -0.157 4.399 4.556 -0.000 0.000 0.294 92 H C 2.301 177.582 175.328 -0.077 0.000 1.064 92 H CA 1.611 57.713 56.048 0.090 0.000 1.330 92 H CB -0.421 29.593 29.762 0.420 0.000 1.395 92 H HN 0.543 nan 8.280 nan 0.000 0.541 93 C N 0.259 119.351 119.300 -0.347 0.000 2.587 93 C HA -0.082 4.378 4.460 -0.000 0.000 0.282 93 C C 2.252 177.012 174.990 -0.383 0.000 1.277 93 C CA 1.001 59.587 59.018 -0.721 0.000 1.702 93 C CB -0.415 26.607 27.740 -1.196 0.000 2.113 93 C HN 0.528 nan 8.230 nan 0.000 0.490 94 D N 0.242 120.473 120.400 -0.281 0.000 2.149 94 D HA -0.034 4.606 4.640 -0.000 0.000 0.201 94 D C 2.253 178.334 176.300 -0.365 0.000 0.972 94 D CA 1.074 54.955 54.000 -0.198 0.000 0.835 94 D CB -0.243 40.532 40.800 -0.041 0.000 0.966 94 D HN 0.502 nan 8.370 nan 0.000 0.476 95 K N -0.191 119.986 120.400 -0.372 0.000 2.287 95 K HA 0.236 4.556 4.320 -0.000 0.000 0.199 95 K C 2.093 178.425 176.600 -0.447 0.000 1.061 95 K CA 0.143 56.234 56.287 -0.328 0.000 0.976 95 K CB 0.337 32.743 32.500 -0.157 0.000 0.898 95 K HN 0.172 nan 8.250 nan 0.000 0.492 96 L N 0.212 121.191 121.223 -0.406 0.000 2.513 96 L HA 0.133 4.473 4.340 -0.000 0.000 0.222 96 L C -0.262 176.544 176.870 -0.106 0.000 1.096 96 L CA 0.037 54.738 54.840 -0.232 0.000 0.857 96 L CB -0.360 41.568 42.059 -0.218 0.000 1.026 96 L HN 0.289 nan 8.230 nan 0.000 0.469 97 H N -0.586 118.513 119.070 0.048 0.000 2.756 97 H HA -0.103 4.453 4.556 -0.000 0.000 0.315 97 H C -0.377 175.061 175.328 0.183 0.000 1.210 97 H CA 0.149 56.262 56.048 0.108 0.000 1.150 97 H CB -2.080 27.737 29.762 0.092 0.000 1.463 97 H HN 0.064 nan 8.280 nan 0.000 0.427 98 V N 1.528 121.536 119.914 0.157 0.000 2.364 98 V HA 0.041 4.161 4.120 -0.000 0.000 0.272 98 V C 0.964 177.033 176.094 -0.040 0.000 1.036 98 V CA -0.639 61.578 62.300 -0.138 0.000 0.880 98 V CB 1.769 33.385 31.823 -0.345 0.000 0.991 98 V HN 0.292 nan 8.190 nan 0.000 0.460 99 D N 7.849 128.229 120.400 -0.032 0.000 2.520 99 D HA 0.043 4.683 4.640 -0.000 0.000 0.243 99 D C -1.524 174.481 176.300 -0.491 0.000 1.160 99 D CA -1.475 52.447 54.000 -0.130 0.000 0.877 99 D CB 1.745 42.549 40.800 0.006 0.000 1.150 99 D HN 0.247 nan 8.370 nan 0.000 0.494 100 P HA -0.102 nan 4.420 nan 0.000 0.228 100 P C 0.933 177.922 177.300 -0.518 0.000 1.151 100 P CA 0.581 63.185 63.100 -0.827 0.000 0.770 100 P CB 0.294 31.674 31.700 -0.534 0.000 0.786 101 E N 0.635 120.642 120.200 -0.323 0.000 2.160 101 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 101 E C 1.464 177.939 176.600 -0.209 0.000 0.991 101 E CA 1.520 57.809 56.400 -0.185 0.000 0.810 101 E CB -1.015 28.628 29.700 -0.095 0.000 0.742 101 E HN 0.280 nan 8.360 nan 0.000 0.466 102 N N -1.030 117.471 118.700 -0.332 0.000 2.223 102 N HA -0.135 4.605 4.740 -0.000 0.000 0.185 102 N C 1.080 176.459 175.510 -0.219 0.000 1.016 102 N CA 1.198 54.078 53.050 -0.282 0.000 0.863 102 N CB -0.187 38.096 38.487 -0.340 0.000 0.983 102 N HN 0.167 nan 8.380 nan 0.000 0.429 103 F N 1.074 120.961 119.950 -0.106 0.000 2.234 103 F HA 0.022 4.549 4.527 0.000 0.000 0.299 103 F C 2.124 177.870 175.800 -0.091 0.000 1.087 103 F CA 0.698 58.629 58.000 -0.114 0.000 1.340 103 F CB -0.467 38.438 39.000 -0.159 0.000 1.031 103 F HN -0.018 nan 8.300 nan 0.000 0.500 104 R N 0.306 120.842 120.500 0.060 0.000 2.075 104 R HA -0.076 4.264 4.340 -0.000 0.000 0.232 104 R C 2.243 178.529 176.300 -0.022 0.000 1.126 104 R CA 1.220 57.330 56.100 0.016 0.000 0.963 104 R CB -0.915 29.379 30.300 -0.011 0.000 0.858 104 R HN 0.314 nan 8.270 nan 0.000 0.435 105 L N 0.691 121.858 121.223 -0.093 0.000 2.012 105 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 105 L C 2.502 179.332 176.870 -0.067 0.000 1.073 105 L CA 0.901 55.628 54.840 -0.188 0.000 0.748 105 L CB -0.481 41.337 42.059 -0.401 0.000 0.891 105 L HN 0.165 nan 8.230 nan 0.000 0.431 106 L N 0.187 121.401 121.223 -0.014 0.000 2.093 106 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 106 L C 2.334 179.211 176.870 0.011 0.000 1.085 106 L CA 1.983 56.839 54.840 0.026 0.000 0.755 106 L CB -1.044 41.054 42.059 0.065 0.000 0.904 106 L HN 0.135 nan 8.230 nan 0.000 0.435 107 G N -0.619 108.195 108.800 0.024 0.000 2.446 107 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.217 107 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.217 107 G C 1.443 176.369 174.900 0.043 0.000 1.168 107 G CA 0.891 46.008 45.100 0.029 0.000 0.771 107 G HN 0.449 nan 8.290 nan 0.000 0.551 108 N N 0.139 118.870 118.700 0.052 0.000 2.270 108 N HA -0.054 4.686 4.740 -0.000 0.000 0.181 108 N C 2.320 177.871 175.510 0.068 0.000 1.016 108 N CA 0.757 53.851 53.050 0.074 0.000 0.870 108 N CB -0.302 38.231 38.487 0.077 0.000 0.979 108 N HN 0.192 nan 8.380 nan 0.000 0.431 109 V N 1.311 121.265 119.914 0.067 0.000 2.343 109 V HA -0.169 3.951 4.120 -0.000 0.000 0.247 109 V C 2.330 178.419 176.094 -0.008 0.000 1.051 109 V CA 0.978 63.310 62.300 0.054 0.000 1.036 109 V CB -0.514 31.358 31.823 0.082 0.000 0.654 109 V HN 0.208 nan 8.190 nan 0.000 0.451 110 L N 0.083 121.285 121.223 -0.036 0.000 2.042 110 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 110 L C 2.349 179.163 176.870 -0.093 0.000 1.076 110 L CA 1.865 56.648 54.840 -0.094 0.000 0.749 110 L CB -0.561 41.392 42.059 -0.178 0.000 0.893 110 L HN 0.126 nan 8.230 nan 0.000 0.432 111 V N -1.075 118.827 119.914 -0.020 0.000 2.332 111 V HA -0.364 3.756 4.120 -0.000 0.000 0.248 111 V C 2.651 178.661 176.094 -0.139 0.000 1.055 111 V CA 1.920 64.217 62.300 -0.005 0.000 1.038 111 V CB -0.871 31.061 31.823 0.182 0.000 0.651 111 V HN 0.661 nan 8.190 nan 0.000 0.450 112 C N -0.701 118.566 119.300 -0.055 0.000 2.413 112 C HA -0.115 4.345 4.460 -0.000 0.000 0.276 112 C C 2.745 177.678 174.990 -0.095 0.000 1.248 112 C CA 0.897 59.878 59.018 -0.062 0.000 1.742 112 C CB -0.885 26.840 27.740 -0.026 0.000 2.017 112 C HN 0.451 nan 8.230 nan 0.000 0.481 113 V N 0.843 120.698 119.914 -0.098 0.000 2.358 113 V HA -0.194 3.926 4.120 -0.000 0.000 0.246 113 V C 2.329 178.334 176.094 -0.149 0.000 1.047 113 V CA 1.721 63.986 62.300 -0.059 0.000 1.035 113 V CB -0.582 31.182 31.823 -0.097 0.000 0.658 113 V HN 0.554 nan 8.190 nan 0.000 0.452 114 L N 0.124 121.149 121.223 -0.330 0.000 2.046 114 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 114 L C 2.742 179.279 176.870 -0.555 0.000 1.077 114 L CA 1.605 56.181 54.840 -0.439 0.000 0.747 114 L CB -0.825 40.836 42.059 -0.664 0.000 0.896 114 L HN 0.365 nan 8.230 nan 0.000 0.432 115 A N -1.111 121.227 122.820 -0.803 0.000 1.902 115 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 115 A C 2.229 179.813 177.584 -0.001 0.000 1.181 115 A CA 1.670 53.481 52.037 -0.377 0.000 0.623 115 A CB -0.953 17.975 19.000 -0.119 0.000 0.818 115 A HN 0.519 nan 8.150 nan 0.000 0.443 116 H N -1.941 117.068 119.070 -0.101 0.000 2.357 116 H HA -0.140 4.416 4.556 -0.000 0.000 0.301 116 H C 2.059 177.349 175.328 -0.064 0.000 1.082 116 H CA 1.542 57.562 56.048 -0.047 0.000 1.342 116 H CB -0.076 29.669 29.762 -0.027 0.000 1.389 116 H HN 0.690 nan 8.280 nan 0.000 0.511 117 H N -1.178 117.730 119.070 -0.270 0.000 2.363 117 H HA -0.094 4.462 4.556 -0.000 0.000 0.301 117 H C 1.546 176.590 175.328 -0.473 0.000 1.074 117 H CA 1.190 56.946 56.048 -0.485 0.000 1.354 117 H CB 0.150 29.522 29.762 -0.650 0.000 1.397 117 H HN 0.341 nan 8.280 nan 0.000 0.516 118 F N 0.155 120.113 119.950 0.014 0.000 2.698 118 F HA 0.153 4.680 4.527 -0.000 0.000 0.295 118 F C 1.893 177.732 175.800 0.065 0.000 1.124 118 F CA 0.625 58.651 58.000 0.043 0.000 1.426 118 F CB 0.065 39.121 39.000 0.095 0.000 1.120 118 F HN 0.249 nan 8.300 nan 0.000 0.583 119 G N 1.695 110.614 108.800 0.199 0.000 2.611 119 G HA2 -0.452 3.508 3.960 -0.000 0.000 0.301 119 G HA3 -0.452 3.508 3.960 -0.000 0.000 0.301 119 G C 1.481 176.506 174.900 0.209 0.000 1.233 119 G CA 0.629 45.825 45.100 0.159 0.000 0.993 119 G HN 0.312 nan 8.290 nan 0.000 0.553 120 K N 1.622 122.112 120.400 0.151 0.000 2.218 120 K HA -0.153 4.167 4.320 -0.000 0.000 0.205 120 K C 2.087 178.774 176.600 0.146 0.000 1.046 120 K CA 2.572 58.938 56.287 0.132 0.000 0.933 120 K CB -0.432 32.121 32.500 0.088 0.000 0.728 120 K HN 0.779 nan 8.250 nan 0.000 0.454 121 E N -0.119 120.191 120.200 0.184 0.000 2.204 121 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 121 E C -0.106 176.592 176.600 0.164 0.000 0.990 121 E CA 0.201 56.696 56.400 0.159 0.000 0.821 121 E CB -0.120 29.699 29.700 0.198 0.000 0.750 121 E HN 0.310 nan 8.360 nan 0.000 0.477 122 F N 2.840 122.838 119.950 0.081 0.000 2.661 122 F HA 0.097 4.624 4.527 -0.000 0.000 0.356 122 F C 0.128 175.962 175.800 0.057 0.000 1.244 122 F CA -0.238 57.794 58.000 0.052 0.000 1.290 122 F CB -0.464 38.598 39.000 0.104 0.000 1.677 122 F HN -0.151 nan 8.300 nan 0.000 0.649 123 T N 1.614 116.097 114.554 -0.117 0.000 2.813 123 T HA 0.193 4.543 4.350 -0.000 0.000 0.297 123 T C -1.570 173.023 174.700 -0.178 0.000 1.036 123 T CA -1.416 60.631 62.100 -0.089 0.000 1.044 123 T CB 1.036 69.869 68.868 -0.058 0.000 0.993 123 T HN 0.156 nan 8.240 nan 0.000 0.535 124 P HA -0.020 nan 4.420 nan 0.000 0.215 124 P C -1.473 175.763 177.300 -0.108 0.000 1.157 124 P CA 1.251 64.302 63.100 -0.081 0.000 0.874 124 P CB -1.175 30.509 31.700 -0.026 0.000 0.790 125 P HA -0.093 nan 4.420 nan 0.000 0.217 125 P C 1.569 178.802 177.300 -0.111 0.000 1.150 125 P CA 0.991 64.044 63.100 -0.079 0.000 0.832 125 P CB -0.405 31.263 31.700 -0.053 0.000 0.787 126 V N 0.010 119.816 119.914 -0.179 0.000 2.307 126 V HA -0.267 3.853 4.120 -0.000 0.000 0.245 126 V C 2.721 178.641 176.094 -0.289 0.000 1.045 126 V CA 1.894 64.073 62.300 -0.202 0.000 1.024 126 V CB -1.254 30.419 31.823 -0.250 0.000 0.651 126 V HN 0.184 nan 8.190 nan 0.000 0.449 127 Q N 0.204 119.634 119.800 -0.617 0.000 2.061 127 Q HA -0.264 4.076 4.340 -0.000 0.000 0.204 127 Q C 2.245 178.222 176.000 -0.038 0.000 0.984 127 Q CA 2.341 57.877 55.803 -0.444 0.000 0.846 127 Q CB -0.323 28.230 28.738 -0.308 0.000 0.902 127 Q HN 0.614 nan 8.270 nan 0.000 0.421 128 A N 0.737 123.525 122.820 -0.053 0.000 1.940 128 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 128 A C 2.291 179.878 177.584 0.004 0.000 1.176 128 A CA 1.800 53.835 52.037 -0.005 0.000 0.631 128 A CB -0.992 17.997 19.000 -0.019 0.000 0.814 128 A HN 0.597 nan 8.150 nan 0.000 0.446 129 A N -1.493 121.315 122.820 -0.020 0.000 1.877 129 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 129 A C 2.091 179.626 177.584 -0.081 0.000 1.186 129 A CA 1.584 53.579 52.037 -0.069 0.000 0.620 129 A CB -0.826 18.106 19.000 -0.113 0.000 0.822 129 A HN 0.581 nan 8.150 nan 0.000 0.443 130 Y N 0.262 120.583 120.300 0.034 0.000 2.293 130 Y HA -0.189 4.361 4.550 -0.000 0.000 0.291 130 Y C 2.832 178.809 175.900 0.128 0.000 1.137 130 Y CA 1.630 59.811 58.100 0.134 0.000 1.202 130 Y CB -0.014 38.621 38.460 0.291 0.000 0.990 130 Y HN 0.337 nan 8.280 nan 0.000 0.537 131 Q N 0.440 120.370 119.800 0.217 0.000 2.124 131 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 131 Q C 2.007 178.050 176.000 0.071 0.000 0.977 131 Q CA 1.305 57.195 55.803 0.145 0.000 0.850 131 Q CB -0.288 28.514 28.738 0.108 0.000 0.901 131 Q HN 0.510 nan 8.270 nan 0.000 0.429 132 K N 0.109 120.521 120.400 0.021 0.000 2.057 132 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 132 K C 2.237 178.809 176.600 -0.047 0.000 1.049 132 K CA 1.263 57.531 56.287 -0.032 0.000 0.931 132 K CB -0.109 32.354 32.500 -0.062 0.000 0.714 132 K HN -0.016 nan 8.250 nan 0.000 0.440 133 V N 1.380 121.264 119.914 -0.050 0.000 2.261 133 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 133 V C 2.398 178.506 176.094 0.024 0.000 1.047 133 V CA 2.054 64.309 62.300 -0.075 0.000 1.015 133 V CB -0.610 31.123 31.823 -0.151 0.000 0.642 133 V HN 0.266 nan 8.190 nan 0.000 0.446 134 V N -0.813 119.196 119.914 0.158 0.000 2.515 134 V HA -0.080 4.040 4.120 -0.000 0.000 0.250 134 V C 2.441 178.574 176.094 0.065 0.000 1.058 134 V CA 1.773 64.188 62.300 0.191 0.000 1.064 134 V CB -1.275 30.675 31.823 0.212 0.000 0.675 134 V HN 0.383 nan 8.190 nan 0.000 0.461 135 A N 1.465 124.304 122.820 0.033 0.000 1.898 135 A HA 0.083 4.403 4.320 -0.000 0.000 0.216 135 A C 2.398 179.954 177.584 -0.047 0.000 1.181 135 A CA 1.885 53.919 52.037 -0.004 0.000 0.620 135 A CB -1.485 17.511 19.000 -0.008 0.000 0.819 135 A HN 0.689 nan 8.150 nan 0.000 0.442 136 G N -0.602 108.155 108.800 -0.072 0.000 2.418 136 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.217 136 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.217 136 G C 1.501 176.312 174.900 -0.148 0.000 1.158 136 G CA 1.233 46.269 45.100 -0.107 0.000 0.771 136 G HN 0.308 nan 8.290 nan 0.000 0.545 137 V N 1.495 121.294 119.914 -0.192 0.000 2.307 137 V HA -0.103 4.017 4.120 -0.000 0.000 0.245 137 V C 3.325 179.165 176.094 -0.423 0.000 1.045 137 V CA 1.987 64.032 62.300 -0.426 0.000 1.024 137 V CB -0.823 30.762 31.823 -0.397 0.000 0.651 137 V HN 0.466 nan 8.190 nan 0.000 0.449 138 A N 0.390 123.090 122.820 -0.200 0.000 1.902 138 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 138 A C 2.068 179.610 177.584 -0.070 0.000 1.181 138 A CA 2.071 54.048 52.037 -0.099 0.000 0.623 138 A CB -0.664 18.356 19.000 0.035 0.000 0.818 138 A HN 0.589 nan 8.150 nan 0.000 0.443 139 N N 0.401 119.061 118.700 -0.066 0.000 2.142 139 N HA -0.085 4.655 4.740 -0.000 0.000 0.186 139 N C 1.895 177.400 175.510 -0.008 0.000 1.023 139 N CA 1.532 54.570 53.050 -0.020 0.000 0.852 139 N CB -0.588 37.882 38.487 -0.028 0.000 0.998 139 N HN 0.469 nan 8.380 nan 0.000 0.424 140 A N 1.181 123.949 122.820 -0.088 0.000 1.902 140 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 140 A C 2.348 179.921 177.584 -0.018 0.000 1.181 140 A CA 0.904 52.916 52.037 -0.042 0.000 0.623 140 A CB -0.765 18.221 19.000 -0.024 0.000 0.818 140 A HN 0.218 nan 8.150 nan 0.000 0.443 141 L N -0.897 120.171 121.223 -0.258 0.000 2.201 141 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 141 L C 2.818 179.715 176.870 0.043 0.000 1.105 141 L CA 0.843 55.466 54.840 -0.362 0.000 0.775 141 L CB -0.288 41.010 42.059 -1.267 0.000 0.913 141 L HN 0.445 nan 8.230 nan 0.000 0.440 142 A N -1.873 121.013 122.820 0.110 0.000 2.123 142 A HA -0.166 4.154 4.320 -0.000 0.000 0.214 142 A C 2.142 179.895 177.584 0.282 0.000 1.152 142 A CA 0.511 52.630 52.037 0.137 0.000 0.728 142 A CB -0.695 18.320 19.000 0.026 0.000 0.814 142 A HN 0.434 nan 8.150 nan 0.000 0.464 143 H N 0.169 119.340 119.070 0.169 0.000 2.423 143 H HA 0.009 4.565 4.556 -0.000 0.000 0.297 143 H C 0.554 175.996 175.328 0.190 0.000 1.075 143 H CA 1.226 57.359 56.048 0.141 0.000 1.342 143 H CB 0.290 30.103 29.762 0.086 0.000 1.395 143 H HN 0.208 nan 8.280 nan 0.000 0.530 144 K N 0.597 121.146 120.400 0.249 0.000 2.410 144 K HA 0.029 4.349 4.320 -0.000 0.000 0.200 144 K C -0.454 176.282 176.600 0.228 0.000 1.023 144 K CA -0.269 56.112 56.287 0.157 0.000 1.149 144 K CB -0.319 32.262 32.500 0.135 0.000 0.859 144 K HN 0.183 nan 8.250 nan 0.000 0.514 145 Y N 1.876 122.253 120.300 0.128 0.000 2.480 145 Y HA 0.015 4.565 4.550 -0.000 0.000 0.338 145 Y C 1.203 177.197 175.900 0.157 0.000 1.220 145 Y CA 0.313 58.493 58.100 0.134 0.000 1.430 145 Y CB 0.393 38.901 38.460 0.080 0.000 1.311 145 Y HN 0.329 nan 8.280 nan 0.000 0.575 146 H N 0.000 119.136 119.070 0.110 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 146 H CA 0.000 56.086 56.048 0.063 0.000 1.023 146 H CB 0.000 29.772 29.762 0.017 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496