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 3hrd_1_D DATA FIRST_RESID 1 DATA SEQUENCE MNKITINLNL NGEARSIVTE PNKRLLDLLR EDFGLTSVKE GCSEGECGAC DATA SEQUENCE TVIFNGDPVT TCCMLAGQAD ESTIITLEGV AEDGKPSLLQ QCFLEAGAVQ DATA SEQUENCE CGYCTPGMIL TAKALLDKNP DPTDEEITVA MSGNLCRCTG YIKIHAAVRY DATA SEQUENCE AVERCANAAA 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 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.001 0.000 1.302 2 N N 4.116 122.816 118.700 0.001 0.000 2.509 2 N HA 0.431 5.171 4.740 -0.001 0.000 0.287 2 N C -0.926 174.585 175.510 0.001 0.000 1.121 2 N CA -0.383 52.668 53.050 0.001 0.000 0.977 2 N CB 1.641 40.130 38.487 0.002 0.000 1.167 2 N HN 0.622 nan 8.380 nan 0.000 0.476 3 K N 0.961 121.361 120.400 0.000 0.000 2.180 3 K HA 0.385 4.704 4.320 -0.001 0.000 0.251 3 K C 0.408 177.011 176.600 0.005 0.000 1.014 3 K CA -0.188 56.099 56.287 0.000 0.000 0.913 3 K CB 0.723 33.221 32.500 -0.003 0.000 1.008 3 K HN 0.557 nan 8.250 nan 0.000 0.490 4 I N -2.718 117.857 120.570 0.008 0.000 3.067 4 I HA 0.435 4.605 4.170 -0.001 0.000 0.312 4 I C -0.688 175.440 176.117 0.018 0.000 1.073 4 I CA -0.844 60.465 61.300 0.014 0.000 1.016 4 I CB 2.344 40.355 38.000 0.019 0.000 1.227 4 I HN 0.256 nan 8.210 nan 0.000 0.456 5 T N 4.311 118.879 114.554 0.023 0.000 2.779 5 T HA 0.606 4.956 4.350 -0.001 0.000 0.280 5 T C -0.241 174.484 174.700 0.043 0.000 0.987 5 T CA -0.185 61.933 62.100 0.030 0.000 0.966 5 T CB 0.974 69.857 68.868 0.025 0.000 0.933 5 T HN 0.357 nan 8.240 nan 0.000 0.442 6 I N 4.064 124.670 120.570 0.061 0.000 2.355 6 I HA 0.334 4.503 4.170 -0.001 0.000 0.288 6 I C -0.189 175.980 176.117 0.087 0.000 0.999 6 I CA -0.834 60.514 61.300 0.080 0.000 1.163 6 I CB 1.107 39.173 38.000 0.110 0.000 1.316 6 I HN 0.455 nan 8.210 nan 0.000 0.454 7 N N 8.739 127.475 118.700 0.061 0.000 2.424 7 N HA 0.701 5.441 4.740 -0.001 0.000 0.271 7 N C -0.987 174.539 175.510 0.027 0.000 0.985 7 N CA -0.364 52.713 53.050 0.044 0.000 0.921 7 N CB 2.423 40.926 38.487 0.025 0.000 1.149 7 N HN 0.531 nan 8.380 nan 0.000 0.492 8 L N -0.179 121.050 121.223 0.009 0.000 2.568 8 L HA 0.616 4.955 4.340 -0.001 0.000 0.257 8 L C -1.065 175.765 176.870 -0.067 0.000 1.024 8 L CA -1.087 53.735 54.840 -0.029 0.000 0.854 8 L CB 2.305 44.353 42.059 -0.019 0.000 1.460 8 L HN 0.194 nan 8.230 nan 0.000 0.409 9 N N 2.056 120.706 118.700 -0.083 0.000 2.485 9 N HA 0.363 5.103 4.740 -0.001 0.000 0.243 9 N C -1.748 173.688 175.510 -0.123 0.000 0.987 9 N CA -0.300 52.694 53.050 -0.093 0.000 0.940 9 N CB 1.503 39.942 38.487 -0.080 0.000 1.122 9 N HN 0.691 nan 8.380 nan 0.000 0.509 10 L N 4.851 125.972 121.223 -0.169 0.000 2.280 10 L HA 0.412 4.751 4.340 -0.001 0.000 0.287 10 L C -0.034 176.742 176.870 -0.157 0.000 1.023 10 L CA -0.054 54.657 54.840 -0.215 0.000 0.819 10 L CB 0.298 42.097 42.059 -0.433 0.000 1.212 10 L HN 0.515 nan 8.230 nan 0.000 0.420 11 N N 4.552 123.183 118.700 -0.115 0.000 2.727 11 N HA -0.220 4.519 4.740 -0.001 0.000 0.249 11 N C 0.951 176.420 175.510 -0.069 0.000 1.048 11 N CA 1.236 54.236 53.050 -0.083 0.000 0.714 11 N CB -1.083 37.356 38.487 -0.079 0.000 0.959 11 N HN 1.191 nan 8.380 nan 0.000 0.544 12 G N -0.872 107.887 108.800 -0.068 0.000 2.234 12 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.235 12 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.235 12 G C -0.217 174.652 174.900 -0.053 0.000 0.997 12 G CA 0.618 45.685 45.100 -0.055 0.000 0.623 12 G HN 0.775 nan 8.290 nan 0.000 0.514 13 E N 0.147 120.309 120.200 -0.063 0.000 2.227 13 E HA 0.754 5.104 4.350 -0.001 0.000 0.268 13 E C -0.009 176.554 176.600 -0.062 0.000 0.907 13 E CA -0.600 55.768 56.400 -0.053 0.000 0.786 13 E CB 1.992 31.667 29.700 -0.040 0.000 1.191 13 E HN 0.966 nan 8.360 nan 0.000 0.411 14 A N 3.379 126.174 122.820 -0.042 0.000 2.451 14 A HA 0.281 4.601 4.320 -0.001 0.000 0.266 14 A C -0.284 177.286 177.584 -0.022 0.000 1.119 14 A CA -0.482 51.534 52.037 -0.035 0.000 0.786 14 A CB 0.030 19.017 19.000 -0.021 0.000 1.061 14 A HN 0.464 nan 8.150 nan 0.000 0.503 15 R N 1.166 121.649 120.500 -0.029 0.000 2.832 15 R HA 0.790 5.130 4.340 -0.001 0.000 0.271 15 R C -0.750 175.595 176.300 0.075 0.000 0.996 15 R CA -0.647 55.468 56.100 0.025 0.000 0.977 15 R CB 1.696 31.969 30.300 -0.046 0.000 1.168 15 R HN 0.639 nan 8.270 nan 0.000 0.482 16 S N 0.888 116.667 115.700 0.133 0.000 2.572 16 S HA 0.657 5.127 4.470 -0.001 0.000 0.274 16 S C -1.304 173.378 174.600 0.137 0.000 1.150 16 S CA -0.701 57.569 58.200 0.116 0.000 0.944 16 S CB 0.845 64.084 63.200 0.065 0.000 1.071 16 S HN 0.552 nan 8.310 nan 0.000 0.479 17 I N 4.212 124.857 120.570 0.126 0.000 2.722 17 I HA 0.629 4.798 4.170 -0.001 0.000 0.295 17 I C -1.596 174.540 176.117 0.032 0.000 1.161 17 I CA -0.772 60.565 61.300 0.062 0.000 1.032 17 I CB 1.944 39.955 38.000 0.018 0.000 1.244 17 I HN 0.428 nan 8.210 nan 0.000 0.421 18 V N 6.436 126.352 119.914 0.003 0.000 2.328 18 V HA 0.557 4.677 4.120 -0.001 0.000 0.278 18 V C -0.002 176.081 176.094 -0.017 0.000 1.021 18 V CA -0.088 62.212 62.300 0.000 0.000 0.838 18 V CB 1.108 32.931 31.823 -0.000 0.000 0.999 18 V HN 0.836 nan 8.190 nan 0.000 0.447 19 T N 3.368 117.914 114.554 -0.013 0.000 2.787 19 T HA 0.507 4.857 4.350 -0.001 0.000 0.297 19 T C -0.964 173.728 174.700 -0.013 0.000 1.221 19 T CA -0.654 61.431 62.100 -0.025 0.000 1.006 19 T CB 1.769 70.609 68.868 -0.047 0.000 1.328 19 T HN 0.622 nan 8.240 nan 0.000 0.509 20 E N 2.935 123.125 120.200 -0.016 0.000 2.384 20 E HA 0.209 4.558 4.350 -0.001 0.000 0.266 20 E C -1.477 175.121 176.600 -0.004 0.000 1.012 20 E CA -1.643 54.752 56.400 -0.009 0.000 0.901 20 E CB 0.783 30.477 29.700 -0.012 0.000 0.967 20 E HN 0.328 nan 8.360 nan 0.000 0.435 21 P HA -0.111 nan 4.420 nan 0.000 0.225 21 P C -0.244 177.059 177.300 0.004 0.000 1.156 21 P CA 0.659 63.763 63.100 0.006 0.000 0.787 21 P CB 0.161 31.866 31.700 0.008 0.000 0.802 22 N N 2.261 120.961 118.700 0.000 0.000 3.193 22 N HA 0.020 4.760 4.740 -0.001 0.000 0.312 22 N C -0.157 175.352 175.510 -0.002 0.000 1.261 22 N CA 0.053 53.103 53.050 -0.001 0.000 1.208 22 N CB -0.597 37.889 38.487 -0.002 0.000 1.471 22 N HN 0.376 nan 8.380 nan 0.000 0.548 23 K N -0.562 119.837 120.400 -0.001 0.000 2.556 23 K HA 0.479 4.799 4.320 -0.001 0.000 0.274 23 K C -0.897 175.704 176.600 0.000 0.000 0.966 23 K CA -0.978 55.308 56.287 -0.002 0.000 0.865 23 K CB 1.816 34.313 32.500 -0.004 0.000 1.444 23 K HN -0.039 nan 8.250 nan 0.000 0.433 24 R N 0.618 121.117 120.500 -0.001 0.000 2.577 24 R HA 0.176 4.516 4.340 -0.001 0.000 0.269 24 R C 1.008 177.310 176.300 0.002 0.000 1.084 24 R CA -0.810 55.286 56.100 -0.006 0.000 1.163 24 R CB 0.293 30.587 30.300 -0.010 0.000 1.100 24 R HN 0.584 nan 8.270 nan 0.000 0.547 25 L N 1.982 123.200 121.223 -0.010 0.000 2.131 25 L HA -0.122 4.217 4.340 -0.001 0.000 0.210 25 L C 1.719 178.602 176.870 0.021 0.000 1.092 25 L CA 1.480 56.325 54.840 0.008 0.000 0.759 25 L CB -0.685 41.350 42.059 -0.040 0.000 0.903 25 L HN 0.701 nan 8.230 nan 0.000 0.435 26 L N -0.293 120.931 121.223 0.000 0.000 2.042 26 L HA -0.205 4.134 4.340 -0.001 0.000 0.210 26 L C 2.046 178.930 176.870 0.023 0.000 1.076 26 L CA 2.046 56.890 54.840 0.007 0.000 0.749 26 L CB -1.099 40.958 42.059 -0.004 0.000 0.893 26 L HN 0.368 nan 8.230 nan 0.000 0.432 27 D N -0.499 119.911 120.400 0.018 0.000 2.117 27 D HA -0.185 4.455 4.640 -0.001 0.000 0.198 27 D C 2.228 178.542 176.300 0.023 0.000 0.982 27 D CA 1.515 55.524 54.000 0.015 0.000 0.828 27 D CB -0.182 40.621 40.800 0.005 0.000 0.967 27 D HN 0.375 nan 8.370 nan 0.000 0.464 28 L N 1.062 122.310 121.223 0.041 0.000 2.012 28 L HA -0.160 4.180 4.340 -0.001 0.000 0.210 28 L C 2.318 179.284 176.870 0.161 0.000 1.073 28 L CA 1.432 56.312 54.840 0.066 0.000 0.748 28 L CB -0.549 41.586 42.059 0.127 0.000 0.891 28 L HN -0.033 nan 8.230 nan 0.000 0.431 29 L N -1.067 120.274 121.223 0.197 0.000 2.017 29 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 29 L C 2.799 179.765 176.870 0.159 0.000 1.073 29 L CA 1.438 56.419 54.840 0.234 0.000 0.745 29 L CB -0.561 41.570 42.059 0.119 0.000 0.894 29 L HN 0.215 nan 8.230 nan 0.000 0.432 30 R N -0.520 120.030 120.500 0.082 0.000 2.057 30 R HA -0.100 4.240 4.340 -0.001 0.000 0.229 30 R C 2.349 178.671 176.300 0.036 0.000 1.136 30 R CA 1.047 57.178 56.100 0.051 0.000 0.952 30 R CB -0.093 30.225 30.300 0.030 0.000 0.848 30 R HN 0.299 nan 8.270 nan 0.000 0.430 31 E N 0.501 120.708 120.200 0.013 0.000 2.030 31 E HA -0.089 4.260 4.350 -0.001 0.000 0.189 31 E C 1.676 178.237 176.600 -0.065 0.000 0.974 31 E CA 1.029 57.417 56.400 -0.019 0.000 0.807 31 E CB -0.184 29.500 29.700 -0.026 0.000 0.771 31 E HN 0.297 nan 8.360 nan 0.000 0.451 32 D N -0.342 119.978 120.400 -0.134 0.000 2.183 32 D HA -0.068 4.572 4.640 -0.001 0.000 0.203 32 D C 1.217 177.254 176.300 -0.437 0.000 0.969 32 D CA 0.742 54.546 54.000 -0.327 0.000 0.842 32 D CB 0.017 40.526 40.800 -0.486 0.000 0.957 32 D HN 0.131 nan 8.370 nan 0.000 0.484 33 F N -0.198 119.753 119.950 0.002 0.000 2.678 33 F HA 0.281 4.807 4.527 -0.001 0.000 0.305 33 F C 1.724 177.523 175.800 -0.001 0.000 1.090 33 F CA -0.086 57.914 58.000 0.001 0.000 1.272 33 F CB 0.400 39.402 39.000 0.003 0.000 1.060 33 F HN -0.083 nan 8.300 nan 0.000 0.576 34 G N 1.362 110.235 108.800 0.121 0.000 2.233 34 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.270 34 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.270 34 G C 0.248 175.191 174.900 0.072 0.000 1.011 34 G CA 0.084 45.230 45.100 0.076 0.000 0.762 34 G HN 0.350 nan 8.290 nan 0.000 0.511 35 L N 1.735 123.010 121.223 0.087 0.000 2.422 35 L HA 0.272 4.612 4.340 -0.001 0.000 0.256 35 L C 2.025 178.910 176.870 0.025 0.000 1.202 35 L CA 0.191 55.060 54.840 0.049 0.000 1.119 35 L CB 0.187 42.274 42.059 0.047 0.000 1.383 35 L HN 0.349 nan 8.230 nan 0.000 0.411 36 T N -4.188 110.377 114.554 0.017 0.000 3.098 36 T HA -0.135 4.215 4.350 -0.001 0.000 0.266 36 T C 1.882 176.570 174.700 -0.021 0.000 1.145 36 T CA 0.864 62.968 62.100 0.006 0.000 1.092 36 T CB -0.058 68.819 68.868 0.016 0.000 0.908 36 T HN 0.604 nan 8.240 nan 0.000 0.526 37 S N 0.829 116.510 115.700 -0.031 0.000 2.447 37 S HA 0.027 4.497 4.470 -0.001 0.000 0.233 37 S C 0.817 175.360 174.600 -0.095 0.000 1.006 37 S CA -0.056 58.106 58.200 -0.063 0.000 0.957 37 S CB -0.789 62.377 63.200 -0.057 0.000 0.773 37 S HN 0.392 nan 8.310 nan 0.000 0.507 38 V N 4.043 123.917 119.914 -0.067 0.000 2.370 38 V HA 0.267 4.387 4.120 -0.001 0.000 0.257 38 V C 0.107 176.145 176.094 -0.093 0.000 1.064 38 V CA -0.370 61.886 62.300 -0.073 0.000 0.975 38 V CB 0.016 31.820 31.823 -0.032 0.000 1.067 38 V HN 0.305 nan 8.190 nan 0.000 0.485 39 K N 3.863 124.157 120.400 -0.177 0.000 2.118 39 K HA 0.436 4.756 4.320 -0.001 0.000 0.264 39 K C -0.004 176.547 176.600 -0.082 0.000 1.000 39 K CA -0.496 55.654 56.287 -0.229 0.000 0.929 39 K CB 1.532 33.591 32.500 -0.735 0.000 1.021 39 K HN 0.727 nan 8.250 nan 0.000 0.463 40 E N 0.535 120.762 120.200 0.045 0.000 2.183 40 E HA 0.308 4.658 4.350 -0.001 0.000 0.250 40 E C 0.196 176.912 176.600 0.193 0.000 0.901 40 E CA -0.409 56.044 56.400 0.089 0.000 0.741 40 E CB 0.362 30.105 29.700 0.071 0.000 1.182 40 E HN 0.758 nan 8.360 nan 0.000 0.425 41 G N 2.169 111.086 108.800 0.195 0.000 2.796 41 G HA2 -0.038 3.922 3.960 -0.001 0.000 0.210 41 G HA3 -0.038 3.922 3.960 -0.001 0.000 0.210 41 G C 0.988 175.960 174.900 0.119 0.000 1.146 41 G CA 0.698 45.946 45.100 0.246 0.000 0.779 41 G HN 0.691 nan 8.290 nan 0.000 0.535 42 C N -3.743 115.606 119.300 0.083 0.000 4.717 42 C HA 0.468 4.927 4.460 -0.001 0.000 0.495 42 C C 1.573 176.584 174.990 0.036 0.000 1.530 42 C CA 0.920 59.969 59.018 0.053 0.000 2.309 42 C CB 0.184 27.954 27.740 0.050 0.000 3.351 42 C HN 0.466 nan 8.230 nan 0.000 0.587 43 S N 1.832 117.551 115.700 0.033 0.000 3.228 43 S HA -0.229 4.241 4.470 -0.001 0.000 0.282 43 S C 0.293 174.900 174.600 0.012 0.000 1.286 43 S CA 1.755 59.967 58.200 0.020 0.000 1.066 43 S CB -2.158 61.054 63.200 0.019 0.000 1.277 43 S HN 1.071 nan 8.310 nan 0.000 0.661 44 E N -0.436 119.772 120.200 0.014 0.000 3.029 44 E HA 0.502 4.851 4.350 -0.001 0.000 0.196 44 E C 0.917 177.522 176.600 0.008 0.000 0.973 44 E CA 0.067 56.472 56.400 0.009 0.000 1.242 44 E CB 0.300 30.007 29.700 0.011 0.000 1.056 44 E HN 0.720 nan 8.360 nan 0.000 0.469 45 G N 1.148 109.952 108.800 0.007 0.000 2.189 45 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.267 45 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.267 45 G C 0.934 175.842 174.900 0.014 0.000 0.975 45 G CA 0.800 45.903 45.100 0.004 0.000 0.644 45 G HN 0.355 nan 8.290 nan 0.000 0.537 46 E N -0.156 120.058 120.200 0.023 0.000 2.033 46 E HA -0.076 4.273 4.350 -0.001 0.000 0.189 46 E C 2.908 179.536 176.600 0.047 0.000 0.979 46 E CA 1.482 57.901 56.400 0.032 0.000 0.802 46 E CB -0.727 28.994 29.700 0.034 0.000 0.763 46 E HN 0.999 nan 8.360 nan 0.000 0.449 47 C N 0.026 119.360 119.300 0.056 0.000 2.448 47 C HA 0.300 4.760 4.460 -0.001 0.000 0.280 47 C C 2.014 177.046 174.990 0.070 0.000 1.398 47 C CA 0.494 59.558 59.018 0.077 0.000 1.774 47 C CB -0.941 26.857 27.740 0.097 0.000 1.888 47 C HN 0.565 nan 8.230 nan 0.000 0.519 48 G N 0.450 109.275 108.800 0.043 0.000 2.189 48 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.267 48 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.267 48 G C 1.263 176.169 174.900 0.009 0.000 0.975 48 G CA 0.872 45.989 45.100 0.028 0.000 0.644 48 G HN 1.512 nan 8.290 nan 0.000 0.537 49 A N -0.172 122.650 122.820 0.004 0.000 2.067 49 A HA 0.136 4.456 4.320 -0.001 0.000 0.219 49 A C 2.459 179.987 177.584 -0.094 0.000 1.158 49 A CA 2.311 54.309 52.037 -0.063 0.000 0.661 49 A CB -0.826 18.118 19.000 -0.093 0.000 0.801 49 A HN 1.811 nan 8.150 nan 0.000 0.452 50 C N -1.716 117.553 119.300 -0.051 0.000 2.614 50 C HA 0.370 4.830 4.460 -0.001 0.000 0.299 50 C C 0.834 175.798 174.990 -0.042 0.000 1.293 50 C CA -0.513 58.475 59.018 -0.050 0.000 1.713 50 C CB -2.227 25.495 27.740 -0.030 0.000 1.890 50 C HN 0.313 nan 8.230 nan 0.000 0.602 51 T N 2.637 117.169 114.554 -0.037 0.000 2.940 51 T HA 0.429 4.779 4.350 -0.001 0.000 0.309 51 T C 0.223 174.907 174.700 -0.025 0.000 1.056 51 T CA 0.737 62.821 62.100 -0.027 0.000 1.137 51 T CB 0.901 69.760 68.868 -0.014 0.000 0.976 51 T HN 0.966 nan 8.240 nan 0.000 0.547 52 V N 0.935 120.843 119.914 -0.009 0.000 3.114 52 V HA 0.653 4.773 4.120 -0.001 0.000 0.308 52 V C -0.649 175.472 176.094 0.046 0.000 1.168 52 V CA -1.384 60.921 62.300 0.009 0.000 1.015 52 V CB 1.840 33.674 31.823 0.019 0.000 1.050 52 V HN 0.789 nan 8.190 nan 0.000 0.433 53 I N 2.889 123.487 120.570 0.047 0.000 2.337 53 I HA 0.371 4.540 4.170 -0.001 0.000 0.291 53 I C -0.912 175.286 176.117 0.135 0.000 1.046 53 I CA 0.129 61.469 61.300 0.066 0.000 1.324 53 I CB 0.847 38.859 38.000 0.020 0.000 1.409 53 I HN 0.659 nan 8.210 nan 0.000 0.494 54 F N 6.738 126.672 119.950 -0.026 0.000 2.403 54 F HA 0.339 4.865 4.527 -0.001 0.000 0.355 54 F C 0.762 176.550 175.800 -0.020 0.000 1.119 54 F CA -0.881 57.105 58.000 -0.024 0.000 1.007 54 F CB 0.426 39.416 39.000 -0.017 0.000 1.194 54 F HN 0.579 nan 8.300 nan 0.000 0.443 55 N N 4.291 122.780 118.700 -0.352 0.000 2.708 55 N HA -0.239 4.501 4.740 -0.001 0.000 0.251 55 N C 0.954 176.395 175.510 -0.114 0.000 1.017 55 N CA 0.692 53.565 53.050 -0.296 0.000 0.742 55 N CB -0.930 37.300 38.487 -0.429 0.000 0.943 55 N HN 1.218 nan 8.380 nan 0.000 0.539 56 G N -1.239 107.528 108.800 -0.056 0.000 2.199 56 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.254 56 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.254 56 G C -0.517 174.392 174.900 0.016 0.000 0.982 56 G CA 0.505 45.593 45.100 -0.019 0.000 0.632 56 G HN 0.532 nan 8.290 nan 0.000 0.529 57 D N 1.185 121.618 120.400 0.055 0.000 2.457 57 D HA 0.503 5.142 4.640 -0.001 0.000 0.240 57 D C -2.689 173.668 176.300 0.096 0.000 1.041 57 D CA -1.413 52.631 54.000 0.073 0.000 0.861 57 D CB 2.375 43.227 40.800 0.086 0.000 1.394 57 D HN 0.107 nan 8.370 nan 0.000 0.473 58 P HA 0.101 nan 4.420 nan 0.000 0.276 58 P C -0.411 176.912 177.300 0.038 0.000 1.243 58 P CA -0.307 62.821 63.100 0.045 0.000 0.768 58 P CB 0.995 32.712 31.700 0.027 0.000 0.856 59 V N 0.543 120.467 119.914 0.018 0.000 3.078 59 V HA 0.678 4.798 4.120 -0.001 0.000 0.311 59 V C -0.091 175.968 176.094 -0.059 0.000 1.138 59 V CA -1.003 61.275 62.300 -0.037 0.000 1.007 59 V CB 1.640 33.390 31.823 -0.121 0.000 1.045 59 V HN 0.531 nan 8.190 nan 0.000 0.432 60 T N -0.611 113.903 114.554 -0.066 0.000 2.727 60 T HA 0.290 4.640 4.350 -0.001 0.000 0.298 60 T C 1.247 175.896 174.700 -0.086 0.000 0.942 60 T CA 0.333 62.399 62.100 -0.056 0.000 0.997 60 T CB 0.394 69.241 68.868 -0.035 0.000 0.917 60 T HN 1.234 nan 8.240 nan 0.000 0.487 61 T N -1.055 113.452 114.554 -0.080 0.000 3.007 61 T HA -0.155 4.194 4.350 -0.001 0.000 0.270 61 T C 2.157 176.819 174.700 -0.062 0.000 1.107 61 T CA 0.857 62.903 62.100 -0.089 0.000 1.118 61 T CB -1.111 67.721 68.868 -0.059 0.000 0.889 61 T HN 0.935 nan 8.240 nan 0.000 0.506 62 C N -0.301 118.974 119.300 -0.042 0.000 2.500 62 C HA 0.317 4.777 4.460 -0.001 0.000 0.273 62 C C 2.322 177.293 174.990 -0.032 0.000 1.428 62 C CA -0.730 58.272 59.018 -0.026 0.000 1.766 62 C CB -1.985 25.748 27.740 -0.010 0.000 1.817 62 C HN 0.639 nan 8.230 nan 0.000 0.543 63 C N 0.908 120.179 119.300 -0.048 0.000 2.791 63 C HA 0.445 4.905 4.460 -0.001 0.000 0.270 63 C C 0.663 175.614 174.990 -0.064 0.000 1.257 63 C CA -0.218 58.771 59.018 -0.048 0.000 1.699 63 C CB -1.856 25.855 27.740 -0.048 0.000 1.904 63 C HN 0.638 nan 8.230 nan 0.000 0.603 64 M N 0.262 119.814 119.600 -0.081 0.000 2.535 64 M HA 0.496 4.975 4.480 -0.001 0.000 0.314 64 M C -0.970 175.295 176.300 -0.059 0.000 1.153 64 M CA -0.609 54.633 55.300 -0.096 0.000 0.924 64 M CB 1.547 34.037 32.600 -0.184 0.000 1.710 64 M HN -0.198 nan 8.290 nan 0.000 0.451 65 L N 1.497 122.695 121.223 -0.041 0.000 2.395 65 L HA 0.417 4.756 4.340 -0.001 0.000 0.269 65 L C 1.264 178.132 176.870 -0.004 0.000 1.133 65 L CA 0.569 55.399 54.840 -0.016 0.000 0.812 65 L CB 1.183 43.239 42.059 -0.006 0.000 1.125 65 L HN 0.983 nan 8.230 nan 0.000 0.452 66 A N 3.155 125.982 122.820 0.012 0.000 1.903 66 A HA -0.179 4.141 4.320 -0.001 0.000 0.219 66 A C 2.025 179.643 177.584 0.057 0.000 1.191 66 A CA 2.029 54.089 52.037 0.039 0.000 0.638 66 A CB -1.341 17.682 19.000 0.039 0.000 0.823 66 A HN 0.923 nan 8.150 nan 0.000 0.451 67 G N -1.222 107.605 108.800 0.045 0.000 2.470 67 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.220 67 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.220 67 G C 1.421 176.363 174.900 0.070 0.000 1.121 67 G CA 0.839 45.972 45.100 0.054 0.000 0.766 67 G HN 0.699 nan 8.290 nan 0.000 0.553 68 Q N -0.090 119.749 119.800 0.064 0.000 2.488 68 Q HA 0.185 4.524 4.340 -0.001 0.000 0.211 68 Q C 2.428 178.552 176.000 0.207 0.000 0.967 68 Q CA 0.505 56.365 55.803 0.096 0.000 0.926 68 Q CB 0.057 28.814 28.738 0.031 0.000 0.992 68 Q HN 0.486 nan 8.270 nan 0.000 0.506 69 A N 0.809 123.745 122.820 0.193 0.000 2.251 69 A HA -0.011 4.308 4.320 -0.001 0.000 0.209 69 A C 0.195 177.891 177.584 0.187 0.000 1.187 69 A CA -0.193 52.029 52.037 0.308 0.000 0.823 69 A CB 0.027 19.165 19.000 0.229 0.000 0.846 69 A HN 0.191 nan 8.150 nan 0.000 0.486 70 D N 0.673 121.153 120.400 0.132 0.000 2.455 70 D HA 0.147 4.786 4.640 -0.001 0.000 0.241 70 D C 0.440 176.765 176.300 0.041 0.000 1.138 70 D CA 0.715 54.761 54.000 0.076 0.000 0.877 70 D CB 0.161 40.999 40.800 0.063 0.000 1.187 70 D HN 0.394 nan 8.370 nan 0.000 0.451 71 E N 0.027 120.232 120.200 0.009 0.000 3.370 71 E HA -0.237 4.113 4.350 -0.001 0.000 0.291 71 E C -0.400 176.149 176.600 -0.085 0.000 0.916 71 E CA 0.749 57.132 56.400 -0.028 0.000 0.981 71 E CB -1.919 27.768 29.700 -0.022 0.000 1.498 71 E HN 0.498 nan 8.360 nan 0.000 0.452 72 S N -0.475 115.165 115.700 -0.099 0.000 2.722 72 S HA 0.608 5.078 4.470 -0.001 0.000 0.292 72 S C 0.055 174.540 174.600 -0.192 0.000 1.135 72 S CA -0.574 57.477 58.200 -0.248 0.000 1.003 72 S CB 2.383 65.339 63.200 -0.406 0.000 1.067 72 S HN 0.032 nan 8.310 nan 0.000 0.546 73 T N 1.802 116.202 114.554 -0.257 0.000 2.791 73 T HA 0.553 4.903 4.350 -0.001 0.000 0.288 73 T C -0.560 174.060 174.700 -0.134 0.000 0.999 73 T CA -0.335 61.668 62.100 -0.162 0.000 0.952 73 T CB 0.032 68.814 68.868 -0.143 0.000 0.938 73 T HN 0.566 nan 8.240 nan 0.000 0.444 74 I N 3.780 124.310 120.570 -0.067 0.000 2.509 74 I HA 0.548 4.718 4.170 -0.001 0.000 0.293 74 I C -0.612 175.485 176.117 -0.033 0.000 1.020 74 I CA -1.019 60.281 61.300 -0.000 0.000 1.088 74 I CB 2.082 40.113 38.000 0.051 0.000 1.267 74 I HN 0.455 nan 8.210 nan 0.000 0.430 75 I N 4.850 125.412 120.570 -0.014 0.000 2.439 75 I HA 0.283 4.453 4.170 -0.001 0.000 0.285 75 I C 0.187 176.287 176.117 -0.028 0.000 1.021 75 I CA -0.342 60.938 61.300 -0.032 0.000 1.091 75 I CB 2.074 40.055 38.000 -0.033 0.000 1.242 75 I HN 0.604 nan 8.210 nan 0.000 0.439 76 T N 2.043 116.573 114.554 -0.041 0.000 2.910 76 T HA 0.319 4.669 4.350 -0.001 0.000 0.279 76 T C 0.885 175.553 174.700 -0.052 0.000 0.989 76 T CA -0.734 61.341 62.100 -0.041 0.000 0.968 76 T CB 1.565 70.411 68.868 -0.037 0.000 1.135 76 T HN 0.378 nan 8.240 nan 0.000 0.562 77 L N 0.849 122.035 121.223 -0.062 0.000 2.043 77 L HA -0.036 4.304 4.340 -0.001 0.000 0.212 77 L C 2.414 179.247 176.870 -0.062 0.000 1.075 77 L CA 1.972 56.767 54.840 -0.075 0.000 0.752 77 L CB -1.393 40.613 42.059 -0.089 0.000 0.891 77 L HN 0.831 nan 8.230 nan 0.000 0.432 78 E N -0.426 119.745 120.200 -0.048 0.000 2.219 78 E HA -0.156 4.194 4.350 -0.001 0.000 0.198 78 E C 1.905 178.481 176.600 -0.040 0.000 0.998 78 E CA 1.199 57.576 56.400 -0.038 0.000 0.818 78 E CB -0.603 29.081 29.700 -0.027 0.000 0.741 78 E HN 0.613 nan 8.360 nan 0.000 0.477 79 G N -0.648 108.124 108.800 -0.046 0.000 3.141 79 G HA2 0.048 4.008 3.960 -0.001 0.000 0.218 79 G HA3 0.048 4.008 3.960 -0.001 0.000 0.218 79 G C 1.216 176.089 174.900 -0.046 0.000 1.170 79 G CA -0.093 44.980 45.100 -0.046 0.000 0.769 79 G HN 0.125 nan 8.290 nan 0.000 0.546 80 V N 0.838 120.722 119.914 -0.051 0.000 2.599 80 V HA 0.243 4.363 4.120 -0.001 0.000 0.245 80 V C 2.050 178.118 176.094 -0.045 0.000 1.046 80 V CA 0.666 62.934 62.300 -0.053 0.000 1.065 80 V CB -0.418 31.362 31.823 -0.073 0.000 0.703 80 V HN 0.419 nan 8.190 nan 0.000 0.464 81 A N 0.762 123.557 122.820 -0.042 0.000 2.561 81 A HA 0.086 4.406 4.320 -0.001 0.000 0.234 81 A C 0.155 177.723 177.584 -0.027 0.000 1.055 81 A CA 0.307 52.325 52.037 -0.032 0.000 0.756 81 A CB -0.202 18.781 19.000 -0.028 0.000 0.986 81 A HN 0.578 nan 8.150 nan 0.000 0.505 82 E N 1.181 121.367 120.200 -0.023 0.000 2.092 82 E HA 0.373 4.722 4.350 -0.001 0.000 0.271 82 E C -0.783 175.808 176.600 -0.016 0.000 0.919 82 E CA 0.134 56.522 56.400 -0.020 0.000 0.760 82 E CB 0.709 30.398 29.700 -0.019 0.000 1.106 82 E HN 0.777 nan 8.360 nan 0.000 0.408 83 D N 2.483 122.874 120.400 -0.015 0.000 2.686 83 D HA -0.242 4.397 4.640 -0.001 0.000 0.235 83 D C 0.661 176.954 176.300 -0.010 0.000 1.160 83 D CA 1.005 54.998 54.000 -0.012 0.000 0.645 83 D CB -1.744 39.050 40.800 -0.010 0.000 1.039 83 D HN 0.799 nan 8.370 nan 0.000 0.423 84 G N -1.419 107.374 108.800 -0.011 0.000 2.155 84 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.257 84 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.257 84 G C 0.183 175.078 174.900 -0.008 0.000 0.983 84 G CA 0.678 45.773 45.100 -0.009 0.000 0.676 84 G HN 0.671 nan 8.290 nan 0.000 0.528 85 K N -0.153 120.241 120.400 -0.010 0.000 2.328 85 K HA 0.555 4.875 4.320 -0.001 0.000 0.246 85 K C -2.826 173.767 176.600 -0.011 0.000 0.955 85 K CA -2.342 53.940 56.287 -0.008 0.000 0.817 85 K CB 1.792 34.288 32.500 -0.007 0.000 1.208 85 K HN -0.090 nan 8.250 nan 0.000 0.432 86 P HA 0.021 nan 4.420 nan 0.000 0.271 86 P C -0.026 177.267 177.300 -0.012 0.000 1.226 86 P CA 0.043 63.138 63.100 -0.009 0.000 0.765 86 P CB 0.516 32.218 31.700 0.005 0.000 0.835 87 S N 3.547 119.236 115.700 -0.020 0.000 2.606 87 S HA 0.020 4.489 4.470 -0.001 0.000 0.257 87 S C 1.217 175.809 174.600 -0.014 0.000 1.327 87 S CA -0.402 57.785 58.200 -0.021 0.000 0.984 87 S CB -0.047 63.136 63.200 -0.029 0.000 0.941 87 S HN 0.344 nan 8.310 nan 0.000 0.576 88 L N 0.646 121.857 121.223 -0.021 0.000 1.989 88 L HA -0.016 4.323 4.340 -0.001 0.000 0.211 88 L C 2.292 179.160 176.870 -0.004 0.000 1.071 88 L CA 1.899 56.721 54.840 -0.031 0.000 0.749 88 L CB -1.282 40.748 42.059 -0.048 0.000 0.890 88 L HN 0.804 nan 8.230 nan 0.000 0.431 89 L N -0.300 120.933 121.223 0.017 0.000 2.013 89 L HA -0.285 4.055 4.340 -0.001 0.000 0.212 89 L C 2.527 179.489 176.870 0.153 0.000 1.073 89 L CA 2.033 56.926 54.840 0.088 0.000 0.753 89 L CB -0.762 41.329 42.059 0.053 0.000 0.890 89 L HN 0.490 nan 8.230 nan 0.000 0.432 90 Q N -1.363 118.461 119.800 0.040 0.000 2.124 90 Q HA -0.272 4.068 4.340 -0.001 0.000 0.202 90 Q C 2.273 178.338 176.000 0.108 0.000 0.977 90 Q CA 1.642 57.460 55.803 0.025 0.000 0.850 90 Q CB -0.216 28.501 28.738 -0.035 0.000 0.901 90 Q HN 0.525 nan 8.270 nan 0.000 0.429 91 Q N 0.145 119.990 119.800 0.074 0.000 2.170 91 Q HA -0.128 4.212 4.340 -0.001 0.000 0.203 91 Q C 1.810 177.881 176.000 0.118 0.000 0.976 91 Q CA 1.504 57.350 55.803 0.071 0.000 0.858 91 Q CB -0.356 28.396 28.738 0.022 0.000 0.907 91 Q HN 0.387 nan 8.270 nan 0.000 0.433 92 C N -0.622 118.760 119.300 0.136 0.000 2.450 92 C HA 0.018 4.478 4.460 -0.001 0.000 0.279 92 C C 2.225 177.349 174.990 0.223 0.000 1.335 92 C CA 0.263 59.389 59.018 0.180 0.000 1.749 92 C CB -1.225 26.583 27.740 0.113 0.000 1.963 92 C HN 0.547 nan 8.230 nan 0.000 0.501 93 F N 0.850 120.839 119.950 0.065 0.000 2.186 93 F HA -0.083 4.444 4.527 -0.000 0.000 0.299 93 F C 2.259 178.093 175.800 0.057 0.000 1.090 93 F CA 1.199 59.234 58.000 0.059 0.000 1.307 93 F CB -0.361 38.661 39.000 0.036 0.000 1.019 93 F HN 0.135 nan 8.300 nan 0.000 0.489 94 L N -0.278 121.086 121.223 0.235 0.000 2.012 94 L HA -0.245 4.094 4.340 -0.001 0.000 0.210 94 L C 2.114 179.050 176.870 0.110 0.000 1.073 94 L CA 1.704 56.630 54.840 0.143 0.000 0.748 94 L CB -0.590 41.535 42.059 0.110 0.000 0.891 94 L HN 0.188 nan 8.230 nan 0.000 0.431 95 E N -0.387 119.889 120.200 0.128 0.000 2.250 95 E HA -0.027 4.323 4.350 -0.001 0.000 0.192 95 E C 2.096 178.733 176.600 0.062 0.000 0.986 95 E CA 0.708 57.176 56.400 0.113 0.000 0.849 95 E CB -0.008 29.806 29.700 0.190 0.000 0.797 95 E HN 0.433 nan 8.360 nan 0.000 0.482 96 A N 0.643 123.495 122.820 0.053 0.000 2.206 96 A HA 0.186 4.506 4.320 -0.001 0.000 0.211 96 A C 1.747 179.302 177.584 -0.047 0.000 1.158 96 A CA 0.856 52.873 52.037 -0.033 0.000 0.761 96 A CB -0.430 18.535 19.000 -0.057 0.000 0.801 96 A HN 0.316 nan 8.150 nan 0.000 0.473 97 G N -2.033 106.757 108.800 -0.016 0.000 2.147 97 G HA2 -0.037 3.923 3.960 -0.001 0.000 0.244 97 G HA3 -0.037 3.923 3.960 -0.001 0.000 0.244 97 G C 0.887 175.773 174.900 -0.023 0.000 1.005 97 G CA 0.627 45.720 45.100 -0.012 0.000 0.713 97 G HN 1.415 nan 8.290 nan 0.000 0.515 98 A N -1.051 121.740 122.820 -0.048 0.000 2.206 98 A HA 0.557 4.876 4.320 -0.001 0.000 0.211 98 A C 1.112 178.727 177.584 0.051 0.000 1.158 98 A CA 1.354 53.346 52.037 -0.076 0.000 0.761 98 A CB 0.335 19.128 19.000 -0.345 0.000 0.801 98 A HN 1.084 nan 8.150 nan 0.000 0.473 99 V N 0.675 120.638 119.914 0.082 0.000 2.357 99 V HA 0.246 4.366 4.120 -0.001 0.000 0.284 99 V C 0.304 176.434 176.094 0.060 0.000 1.018 99 V CA -0.395 61.968 62.300 0.105 0.000 0.841 99 V CB 0.974 32.876 31.823 0.132 0.000 0.991 99 V HN 0.591 nan 8.190 nan 0.000 0.437 100 Q N 2.274 122.103 119.800 0.049 0.000 2.471 100 Q HA 0.048 4.387 4.340 -0.001 0.000 0.207 100 Q C 2.039 178.064 176.000 0.041 0.000 0.889 100 Q CA 0.870 56.691 55.803 0.030 0.000 0.726 100 Q CB 0.096 28.839 28.738 0.008 0.000 2.132 100 Q HN 0.946 nan 8.270 nan 0.000 0.531 101 C N -0.211 119.114 119.300 0.041 0.000 2.432 101 C HA 0.290 4.750 4.460 -0.001 0.000 0.282 101 C C 1.685 176.729 174.990 0.090 0.000 1.388 101 C CA 0.445 59.495 59.018 0.054 0.000 1.777 101 C CB -1.198 26.567 27.740 0.041 0.000 1.882 101 C HN 0.931 nan 8.230 nan 0.000 0.520 102 G N -0.858 108.003 108.800 0.100 0.000 2.184 102 G HA2 -0.391 3.569 3.960 -0.001 0.000 0.264 102 G HA3 -0.391 3.569 3.960 -0.001 0.000 0.264 102 G C 0.378 175.354 174.900 0.127 0.000 0.975 102 G CA 0.670 45.833 45.100 0.105 0.000 0.642 102 G HN 0.690 nan 8.290 nan 0.000 0.536 103 Y N 0.646 120.957 120.300 0.019 0.000 2.337 103 Y HA 0.019 4.568 4.550 -0.001 0.000 0.293 103 Y C 2.927 178.840 175.900 0.021 0.000 1.123 103 Y CA 2.250 60.359 58.100 0.015 0.000 1.201 103 Y CB -0.243 38.224 38.460 0.011 0.000 1.011 103 Y HN 0.776 nan 8.280 nan 0.000 0.545 104 C N -2.147 117.217 119.300 0.107 0.000 2.594 104 C HA 0.124 4.584 4.460 -0.001 0.000 0.265 104 C C 2.285 177.291 174.990 0.027 0.000 1.351 104 C CA 0.571 59.621 59.018 0.053 0.000 1.744 104 C CB -1.325 26.481 27.740 0.110 0.000 1.890 104 C HN 0.419 nan 8.230 nan 0.000 0.551 105 T N 3.046 117.618 114.554 0.029 0.000 2.720 105 T HA -0.082 4.267 4.350 -0.001 0.000 0.268 105 T C -0.351 174.284 174.700 -0.109 0.000 1.037 105 T CA 2.481 64.586 62.100 0.008 0.000 1.144 105 T CB -1.273 67.610 68.868 0.026 0.000 0.864 105 T HN 0.457 nan 8.240 nan 0.000 0.444 106 P HA -0.043 nan 4.420 nan 0.000 0.215 106 P C 1.782 179.009 177.300 -0.121 0.000 1.153 106 P CA 1.207 64.222 63.100 -0.140 0.000 0.853 106 P CB -0.485 31.133 31.700 -0.136 0.000 0.788 107 G N -0.685 108.063 108.800 -0.087 0.000 2.418 107 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.217 107 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.217 107 G C 1.463 176.354 174.900 -0.015 0.000 1.158 107 G CA 0.900 45.973 45.100 -0.045 0.000 0.771 107 G HN 0.097 nan 8.290 nan 0.000 0.545 108 M N 0.327 119.937 119.600 0.018 0.000 2.086 108 M HA 0.042 4.522 4.480 -0.001 0.000 0.261 108 M C 2.681 178.988 176.300 0.012 0.000 1.067 108 M CA 1.067 56.432 55.300 0.108 0.000 1.116 108 M CB -0.980 31.794 32.600 0.289 0.000 1.348 108 M HN 0.227 nan 8.290 nan 0.000 0.407 109 I N 0.157 120.560 120.570 -0.278 0.000 2.226 109 I HA -0.315 3.855 4.170 -0.001 0.000 0.245 109 I C 2.404 178.416 176.117 -0.175 0.000 1.100 109 I CA 1.111 62.139 61.300 -0.453 0.000 1.374 109 I CB -0.400 37.224 38.000 -0.627 0.000 1.057 109 I HN 0.236 nan 8.210 nan 0.000 0.413 110 L N -0.076 121.074 121.223 -0.121 0.000 2.046 110 L HA -0.202 4.137 4.340 -0.001 0.000 0.208 110 L C 2.627 179.482 176.870 -0.024 0.000 1.077 110 L CA 1.560 56.361 54.840 -0.065 0.000 0.747 110 L CB -0.942 41.086 42.059 -0.053 0.000 0.896 110 L HN 0.250 nan 8.230 nan 0.000 0.432 111 T N -0.153 114.399 114.554 -0.004 0.000 2.746 111 T HA -0.145 4.204 4.350 -0.001 0.000 0.267 111 T C 2.016 176.734 174.700 0.030 0.000 1.039 111 T CA 1.264 63.376 62.100 0.021 0.000 1.142 111 T CB -0.204 68.688 68.868 0.040 0.000 0.866 111 T HN 0.442 nan 8.240 nan 0.000 0.444 112 A N 1.915 124.765 122.820 0.051 0.000 1.858 112 A HA -0.138 4.181 4.320 -0.001 0.000 0.216 112 A C 2.220 179.824 177.584 0.034 0.000 1.190 112 A CA 2.083 54.161 52.037 0.070 0.000 0.617 112 A CB -0.625 18.476 19.000 0.169 0.000 0.827 112 A HN 0.510 nan 8.150 nan 0.000 0.443 113 K N -0.192 120.214 120.400 0.010 0.000 2.063 113 K HA -0.138 4.182 4.320 -0.001 0.000 0.208 113 K C 2.090 178.688 176.600 -0.004 0.000 1.048 113 K CA 1.491 57.775 56.287 -0.005 0.000 0.928 113 K CB -0.402 32.080 32.500 -0.030 0.000 0.713 113 K HN 0.338 nan 8.250 nan 0.000 0.442 114 A N 1.371 124.190 122.820 -0.001 0.000 1.940 114 A HA -0.163 4.157 4.320 -0.001 0.000 0.219 114 A C 2.073 179.659 177.584 0.005 0.000 1.176 114 A CA 1.557 53.595 52.037 0.003 0.000 0.631 114 A CB -0.588 18.418 19.000 0.011 0.000 0.814 114 A HN 0.445 nan 8.150 nan 0.000 0.446 115 L N -0.292 120.936 121.223 0.008 0.000 2.023 115 L HA -0.034 4.306 4.340 -0.001 0.000 0.205 115 L C 2.236 179.108 176.870 0.003 0.000 1.073 115 L CA 1.678 56.522 54.840 0.007 0.000 0.745 115 L CB -0.468 41.595 42.059 0.008 0.000 0.900 115 L HN 0.378 nan 8.230 nan 0.000 0.435 116 L N -0.368 120.857 121.223 0.004 0.000 2.191 116 L HA -0.187 4.153 4.340 -0.001 0.000 0.212 116 L C 1.883 178.751 176.870 -0.004 0.000 1.103 116 L CA 0.970 55.810 54.840 0.001 0.000 0.769 116 L CB -0.869 41.192 42.059 0.003 0.000 0.908 116 L HN 0.321 nan 8.230 nan 0.000 0.438 117 D N 0.020 120.417 120.400 -0.005 0.000 2.312 117 D HA -0.093 4.546 4.640 -0.001 0.000 0.211 117 D C 2.056 178.351 176.300 -0.008 0.000 0.964 117 D CA 0.968 54.962 54.000 -0.009 0.000 0.877 117 D CB 0.221 41.014 40.800 -0.012 0.000 0.924 117 D HN 0.347 nan 8.370 nan 0.000 0.515 118 K N -0.452 119.945 120.400 -0.005 0.000 2.262 118 K HA 0.054 4.374 4.320 -0.001 0.000 0.200 118 K C 0.508 177.107 176.600 -0.003 0.000 1.058 118 K CA 0.109 56.394 56.287 -0.004 0.000 0.974 118 K CB 0.463 32.962 32.500 -0.001 0.000 0.910 118 K HN -0.113 nan 8.250 nan 0.000 0.484 119 N N 0.701 119.400 118.700 -0.001 0.000 2.617 119 N HA 0.191 4.931 4.740 -0.001 0.000 0.263 119 N C -2.599 172.911 175.510 -0.000 0.000 1.074 119 N CA -2.088 50.962 53.050 -0.000 0.000 0.841 119 N CB 1.600 40.088 38.487 0.002 0.000 1.221 119 N HN -0.245 nan 8.380 nan 0.000 0.529 120 P HA -0.021 nan 4.420 nan 0.000 0.221 120 P C -0.478 176.822 177.300 -0.000 0.000 1.145 120 P CA 1.156 64.255 63.100 -0.003 0.000 0.795 120 P CB 0.308 32.006 31.700 -0.004 0.000 0.775 121 D N -0.952 119.449 120.400 0.002 0.000 2.613 121 D HA 0.166 4.806 4.640 -0.001 0.000 0.312 121 D C -2.514 173.791 176.300 0.008 0.000 1.202 121 D CA -1.895 52.109 54.000 0.006 0.000 0.825 121 D CB 0.726 41.529 40.800 0.007 0.000 1.113 121 D HN 0.109 nan 8.370 nan 0.000 0.502 122 P HA 0.138 nan 4.420 nan 0.000 0.274 122 P C 0.235 177.547 177.300 0.019 0.000 1.237 122 P CA -0.229 62.876 63.100 0.009 0.000 0.793 122 P CB 0.979 32.680 31.700 0.002 0.000 0.977 123 T N -1.741 112.828 114.554 0.026 0.000 2.849 123 T HA 0.120 4.469 4.350 -0.001 0.000 0.284 123 T C 0.932 175.671 174.700 0.066 0.000 1.004 123 T CA -0.312 61.812 62.100 0.040 0.000 1.021 123 T CB 0.248 69.137 68.868 0.035 0.000 1.013 123 T HN 0.194 nan 8.240 nan 0.000 0.527 124 D N 0.192 120.653 120.400 0.102 0.000 2.123 124 D HA -0.099 4.541 4.640 -0.001 0.000 0.196 124 D C 1.918 178.347 176.300 0.215 0.000 0.992 124 D CA 1.426 55.553 54.000 0.212 0.000 0.833 124 D CB -0.263 40.647 40.800 0.184 0.000 0.954 124 D HN 0.851 nan 8.370 nan 0.000 0.455 125 E N 1.063 121.325 120.200 0.104 0.000 2.077 125 E HA -0.177 4.172 4.350 -0.001 0.000 0.193 125 E C 1.711 178.350 176.600 0.066 0.000 0.989 125 E CA 1.301 57.743 56.400 0.070 0.000 0.800 125 E CB -0.070 29.652 29.700 0.035 0.000 0.746 125 E HN 0.349 nan 8.360 nan 0.000 0.452 126 E N -0.171 120.061 120.200 0.053 0.000 2.150 126 E HA -0.134 4.216 4.350 -0.001 0.000 0.193 126 E C 2.211 178.829 176.600 0.030 0.000 0.985 126 E CA 1.090 57.510 56.400 0.033 0.000 0.814 126 E CB -0.141 29.573 29.700 0.023 0.000 0.752 126 E HN 0.393 nan 8.360 nan 0.000 0.466 127 I N 0.995 121.585 120.570 0.033 0.000 2.252 127 I HA -0.238 3.932 4.170 -0.001 0.000 0.245 127 I C 2.364 178.494 176.117 0.022 0.000 1.102 127 I CA 1.081 62.362 61.300 -0.031 0.000 1.385 127 I CB -0.373 37.490 38.000 -0.228 0.000 1.064 127 I HN 0.098 nan 8.210 nan 0.000 0.414 128 T N 0.654 115.287 114.554 0.132 0.000 2.643 128 T HA -0.149 4.200 4.350 -0.001 0.000 0.264 128 T C 2.036 176.759 174.700 0.040 0.000 1.045 128 T CA 1.511 63.690 62.100 0.132 0.000 1.155 128 T CB -0.432 68.505 68.868 0.115 0.000 0.863 128 T HN 0.083 nan 8.240 nan 0.000 0.420 129 V N 1.934 121.865 119.914 0.028 0.000 2.324 129 V HA -0.223 3.897 4.120 -0.001 0.000 0.250 129 V C 2.883 178.982 176.094 0.009 0.000 1.060 129 V CA 1.762 64.067 62.300 0.008 0.000 1.042 129 V CB -1.267 30.562 31.823 0.010 0.000 0.650 129 V HN 0.564 nan 8.190 nan 0.000 0.450 130 A N -0.918 121.911 122.820 0.015 0.000 2.019 130 A HA -0.145 4.175 4.320 -0.001 0.000 0.219 130 A C 2.067 179.663 177.584 0.020 0.000 1.164 130 A CA 1.993 54.039 52.037 0.015 0.000 0.644 130 A CB -0.402 18.606 19.000 0.013 0.000 0.805 130 A HN 0.559 nan 8.150 nan 0.000 0.449 131 M N -0.087 119.527 119.600 0.024 0.000 2.356 131 M HA 0.031 4.511 4.480 -0.001 0.000 0.262 131 M C 1.524 177.831 176.300 0.013 0.000 1.097 131 M CA 0.565 55.888 55.300 0.039 0.000 0.991 131 M CB 0.313 32.956 32.600 0.071 0.000 1.450 131 M HN 0.487 nan 8.290 nan 0.000 0.495 132 S N -0.353 115.337 115.700 -0.017 0.000 2.595 132 S HA -0.026 4.444 4.470 -0.001 0.000 0.235 132 S C 1.576 176.159 174.600 -0.028 0.000 0.974 132 S CA 0.909 59.075 58.200 -0.056 0.000 0.942 132 S CB -0.624 62.545 63.200 -0.053 0.000 0.766 132 S HN 0.563 nan 8.310 nan 0.000 0.536 133 G N 0.983 109.786 108.800 0.006 0.000 3.189 133 G HA2 0.226 4.186 3.960 -0.001 0.000 0.225 133 G HA3 0.226 4.186 3.960 -0.001 0.000 0.225 133 G C 0.070 174.997 174.900 0.045 0.000 1.159 133 G CA -0.610 44.502 45.100 0.019 0.000 0.763 133 G HN 0.459 nan 8.290 nan 0.000 0.549 134 N N 0.870 119.613 118.700 0.071 0.000 2.443 134 N HA 0.370 5.109 4.740 -0.001 0.000 0.269 134 N C -0.921 174.726 175.510 0.228 0.000 0.985 134 N CA -0.281 52.844 53.050 0.125 0.000 0.921 134 N CB 2.355 40.922 38.487 0.133 0.000 1.195 134 N HN -0.001 nan 8.380 nan 0.000 0.492 135 L N 1.287 122.639 121.223 0.215 0.000 2.334 135 L HA 0.484 4.823 4.340 -0.001 0.000 0.277 135 L C 0.154 177.159 176.870 0.225 0.000 1.075 135 L CA -0.622 54.395 54.840 0.296 0.000 0.804 135 L CB 1.475 43.647 42.059 0.188 0.000 1.174 135 L HN 0.462 nan 8.230 nan 0.000 0.438 136 C N 2.939 122.309 119.300 0.117 0.000 2.482 136 C HA 0.501 4.960 4.460 -0.001 0.000 0.317 136 C C 0.833 175.703 174.990 -0.200 0.000 1.197 136 C CA -0.616 58.317 59.018 -0.142 0.000 1.432 136 C CB 1.662 29.168 27.740 -0.390 0.000 2.062 136 C HN 0.969 nan 8.230 nan 0.000 0.471 137 R N 2.472 122.916 120.500 -0.093 0.000 2.397 137 R HA 0.334 4.674 4.340 -0.001 0.000 0.241 137 R C 0.972 177.221 176.300 -0.085 0.000 0.914 137 R CA 0.994 57.051 56.100 -0.072 0.000 1.071 137 R CB -0.573 29.713 30.300 -0.023 0.000 1.116 137 R HN 0.868 nan 8.270 nan 0.000 0.524 138 C N -2.209 117.029 119.300 -0.105 0.000 2.406 138 C HA 0.175 4.635 4.460 -0.001 0.000 0.343 138 C C 2.310 177.240 174.990 -0.100 0.000 1.397 138 C CA 0.681 59.652 59.018 -0.078 0.000 2.069 138 C CB 0.150 27.865 27.740 -0.041 0.000 2.374 138 C HN 0.617 nan 8.230 nan 0.000 0.545 139 T N -1.730 112.733 114.554 -0.150 0.000 3.014 139 T HA 0.279 4.628 4.350 -0.001 0.000 0.263 139 T C 1.620 176.228 174.700 -0.152 0.000 1.078 139 T CA 1.579 63.597 62.100 -0.136 0.000 1.135 139 T CB -0.363 68.434 68.868 -0.118 0.000 0.895 139 T HN 1.112 nan 8.240 nan 0.000 0.480 140 G N 0.701 109.332 108.800 -0.283 0.000 2.143 140 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.248 140 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.248 140 G C 0.558 175.453 174.900 -0.007 0.000 0.991 140 G CA 0.369 45.380 45.100 -0.148 0.000 0.689 140 G HN 0.661 nan 8.290 nan 0.000 0.522 141 Y N -2.829 117.487 120.300 0.026 0.000 4.118 141 Y HA -0.397 4.152 4.550 -0.001 0.000 0.350 141 Y C 2.482 178.400 175.900 0.029 0.000 1.090 141 Y CA 1.456 59.578 58.100 0.037 0.000 2.216 141 Y CB -1.798 36.690 38.460 0.046 0.000 0.986 141 Y HN 0.385 nan 8.280 nan 0.000 0.484 142 I N 0.632 121.278 120.570 0.126 0.000 2.074 142 I HA -0.366 3.803 4.170 -0.001 0.000 0.238 142 I C 2.184 178.329 176.117 0.048 0.000 1.037 142 I CA 2.392 63.730 61.300 0.063 0.000 1.301 142 I CB -1.050 36.961 38.000 0.018 0.000 1.016 142 I HN 0.426 nan 8.210 nan 0.000 0.400 143 K N 0.084 120.487 120.400 0.006 0.000 2.288 143 K HA 0.007 4.326 4.320 -0.001 0.000 0.201 143 K C 2.095 178.638 176.600 -0.095 0.000 1.048 143 K CA 0.733 56.997 56.287 -0.038 0.000 0.956 143 K CB 0.007 32.477 32.500 -0.052 0.000 0.746 143 K HN 0.346 nan 8.250 nan 0.000 0.461 144 I N 0.490 121.023 120.570 -0.062 0.000 2.252 144 I HA -0.271 3.898 4.170 -0.001 0.000 0.245 144 I C 2.624 178.659 176.117 -0.137 0.000 1.102 144 I CA 1.089 62.288 61.300 -0.168 0.000 1.385 144 I CB -0.374 37.652 38.000 0.042 0.000 1.064 144 I HN 0.302 nan 8.210 nan 0.000 0.414 145 H N 1.611 120.651 119.070 -0.051 0.000 2.389 145 H HA -0.082 4.474 4.556 0.000 0.000 0.299 145 H C 2.164 177.461 175.328 -0.052 0.000 1.081 145 H CA 1.692 57.726 56.048 -0.023 0.000 1.345 145 H CB 0.248 30.020 29.762 0.016 0.000 1.393 145 H HN 0.308 nan 8.280 nan 0.000 0.520 146 A N 1.153 124.040 122.820 0.112 0.000 1.902 146 A HA -0.084 4.236 4.320 -0.001 0.000 0.217 146 A C 2.772 180.348 177.584 -0.014 0.000 1.181 146 A CA 1.842 53.913 52.037 0.057 0.000 0.623 146 A CB -1.103 17.893 19.000 -0.007 0.000 0.818 146 A HN 0.541 nan 8.150 nan 0.000 0.443 147 A N -0.451 122.281 122.820 -0.147 0.000 1.892 147 A HA -0.077 4.243 4.320 -0.001 0.000 0.218 147 A C 2.243 179.781 177.584 -0.077 0.000 1.188 147 A CA 2.060 53.984 52.037 -0.189 0.000 0.631 147 A CB -1.041 17.524 19.000 -0.723 0.000 0.822 147 A HN 0.455 nan 8.150 nan 0.000 0.447 148 V N 0.145 119.977 119.914 -0.136 0.000 2.343 148 V HA -0.232 3.888 4.120 -0.001 0.000 0.247 148 V C 2.663 178.743 176.094 -0.024 0.000 1.051 148 V CA 2.302 64.577 62.300 -0.042 0.000 1.036 148 V CB -0.886 30.874 31.823 -0.105 0.000 0.654 148 V HN 0.665 nan 8.190 nan 0.000 0.451 149 R N -0.056 120.422 120.500 -0.036 0.000 2.091 149 R HA -0.215 4.125 4.340 -0.001 0.000 0.238 149 R C 2.196 178.570 176.300 0.124 0.000 1.136 149 R CA 1.871 57.993 56.100 0.037 0.000 0.959 149 R CB -1.145 29.209 30.300 0.090 0.000 0.856 149 R HN 0.538 nan 8.270 nan 0.000 0.437 150 Y N 0.416 120.704 120.300 -0.021 0.000 2.242 150 Y HA 0.037 4.587 4.550 -0.000 0.000 0.291 150 Y C 1.990 177.891 175.900 0.002 0.000 1.137 150 Y CA 1.128 59.223 58.100 -0.009 0.000 1.181 150 Y CB -0.814 37.635 38.460 -0.017 0.000 0.989 150 Y HN 0.176 nan 8.280 nan 0.000 0.527 151 A N -0.869 121.955 122.820 0.007 0.000 1.930 151 A HA -0.102 4.218 4.320 -0.001 0.000 0.217 151 A C 2.394 179.949 177.584 -0.047 0.000 1.175 151 A CA 1.827 53.819 52.037 -0.076 0.000 0.627 151 A CB -1.187 17.817 19.000 0.007 0.000 0.815 151 A HN 0.266 nan 8.150 nan 0.000 0.443 152 V N 0.326 120.238 119.914 -0.003 0.000 2.407 152 V HA -0.192 3.927 4.120 -0.001 0.000 0.248 152 V C 2.530 178.626 176.094 0.004 0.000 1.055 152 V CA 2.053 64.354 62.300 0.001 0.000 1.049 152 V CB -0.679 31.151 31.823 0.011 0.000 0.662 152 V HN 0.499 nan 8.190 nan 0.000 0.455 153 E N 0.298 120.515 120.200 0.027 0.000 2.072 153 E HA -0.132 4.218 4.350 -0.001 0.000 0.190 153 E C 2.391 178.991 176.600 0.000 0.000 0.982 153 E CA 0.958 57.382 56.400 0.039 0.000 0.803 153 E CB -0.302 29.462 29.700 0.106 0.000 0.755 153 E HN 0.550 nan 8.360 nan 0.000 0.453 154 R N 0.159 120.619 120.500 -0.067 0.000 2.115 154 R HA -0.062 4.277 4.340 -0.001 0.000 0.230 154 R C 2.559 178.814 176.300 -0.074 0.000 1.111 154 R CA 1.044 57.076 56.100 -0.114 0.000 0.976 154 R CB -0.573 29.558 30.300 -0.281 0.000 0.870 154 R HN 0.210 nan 8.270 nan 0.000 0.445 155 C N 0.445 119.708 119.300 -0.061 0.000 2.432 155 C HA -0.026 4.433 4.460 -0.001 0.000 0.277 155 C C 2.900 177.876 174.990 -0.024 0.000 1.249 155 C CA 1.078 60.072 59.018 -0.040 0.000 1.725 155 C CB -0.855 26.866 27.740 -0.030 0.000 2.028 155 C HN 0.569 nan 8.230 nan 0.000 0.477 156 A N 0.247 123.058 122.820 -0.014 0.000 1.933 156 A HA -0.180 4.140 4.320 -0.001 0.000 0.218 156 A C 1.930 179.511 177.584 -0.005 0.000 1.175 156 A CA 2.181 54.215 52.037 -0.005 0.000 0.628 156 A CB -1.019 17.983 19.000 0.004 0.000 0.814 156 A HN 0.729 nan 8.150 nan 0.000 0.444 157 N N 0.503 119.199 118.700 -0.007 0.000 2.094 157 N HA -0.123 4.616 4.740 -0.001 0.000 0.191 157 N C 1.202 176.707 175.510 -0.008 0.000 1.023 157 N CA 1.353 54.400 53.050 -0.004 0.000 0.857 157 N CB -0.395 38.088 38.487 -0.007 0.000 1.013 157 N HN 0.379 nan 8.380 nan 0.000 0.426 158 A N -0.602 122.208 122.820 -0.016 0.000 2.358 158 A HA 0.354 4.673 4.320 -0.001 0.000 0.232 158 A C 0.687 178.265 177.584 -0.010 0.000 1.498 158 A CA 0.549 52.577 52.037 -0.016 0.000 1.400 158 A CB -1.043 17.944 19.000 -0.022 0.000 0.852 158 A HN 0.339 nan 8.150 nan 0.000 0.605 159 A N -0.058 122.759 122.820 -0.006 0.000 3.181 159 A HA 0.663 4.983 4.320 -0.001 0.000 0.293 159 A C 0.824 178.406 177.584 -0.003 0.000 1.346 159 A CA 0.386 52.420 52.037 -0.004 0.000 1.018 159 A CB -0.739 18.260 19.000 -0.001 0.000 1.093 159 A HN 0.961 nan 8.150 nan 0.000 0.629 160 A N 0.000 122.818 122.820 -0.004 0.000 2.254 160 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 160 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 160 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 160 A HN 0.000 nan 8.150 nan 0.000 0.486