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_H 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 AVERCAN 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 32.599 32.600 -0.001 0.000 1.302 2 N N 4.113 122.813 118.700 0.001 0.000 2.417 2 N HA 0.466 5.206 4.740 0.000 0.000 0.300 2 N C -1.245 174.265 175.510 0.001 0.000 1.102 2 N CA -0.626 52.424 53.050 0.001 0.000 0.886 2 N CB 1.914 40.402 38.487 0.002 0.000 1.203 2 N HN 0.612 nan 8.380 nan 0.000 0.496 3 K N 1.168 121.567 120.400 -0.000 0.000 2.355 3 K HA 0.257 4.577 4.320 0.000 0.000 0.270 3 K C 0.436 177.038 176.600 0.004 0.000 1.003 3 K CA 0.005 56.291 56.287 -0.001 0.000 0.957 3 K CB 0.605 33.103 32.500 -0.004 0.000 0.939 3 K HN 0.567 nan 8.250 nan 0.000 0.482 4 I N -1.747 118.827 120.570 0.007 0.000 2.648 4 I HA 0.349 4.519 4.170 0.000 0.000 0.304 4 I C -0.353 175.774 176.117 0.017 0.000 1.009 4 I CA -0.795 60.512 61.300 0.013 0.000 1.114 4 I CB 2.038 40.048 38.000 0.017 0.000 1.293 4 I HN 0.254 nan 8.210 nan 0.000 0.449 5 T N 5.980 120.547 114.554 0.021 0.000 2.771 5 T HA 0.576 4.926 4.350 0.000 0.000 0.291 5 T C -0.091 174.633 174.700 0.039 0.000 0.954 5 T CA -0.114 62.002 62.100 0.027 0.000 1.045 5 T CB 0.599 69.481 68.868 0.023 0.000 0.917 5 T HN 0.360 nan 8.240 nan 0.000 0.484 6 I N 4.207 124.810 120.570 0.055 0.000 2.389 6 I HA 0.364 4.534 4.170 0.000 0.000 0.288 6 I C -0.241 175.926 176.117 0.083 0.000 0.999 6 I CA -0.915 60.429 61.300 0.074 0.000 1.129 6 I CB 1.355 39.415 38.000 0.100 0.000 1.288 6 I HN 0.475 nan 8.210 nan 0.000 0.444 7 N N 8.587 127.326 118.700 0.064 0.000 2.342 7 N HA 0.774 5.514 4.740 0.000 0.000 0.293 7 N C -0.996 174.539 175.510 0.043 0.000 1.026 7 N CA -0.451 52.630 53.050 0.052 0.000 0.857 7 N CB 2.822 41.329 38.487 0.033 0.000 1.256 7 N HN 0.559 nan 8.380 nan 0.000 0.484 8 L N -0.541 120.699 121.223 0.028 0.000 2.838 8 L HA 0.599 4.939 4.340 0.000 0.000 0.266 8 L C -1.305 175.544 176.870 -0.035 0.000 1.040 8 L CA -1.084 53.755 54.840 -0.001 0.000 0.906 8 L CB 2.257 44.322 42.059 0.010 0.000 1.501 8 L HN 0.240 nan 8.230 nan 0.000 0.407 9 N N 2.065 120.733 118.700 -0.054 0.000 2.609 9 N HA 0.327 5.067 4.740 0.000 0.000 0.234 9 N C -1.689 173.763 175.510 -0.097 0.000 1.001 9 N CA -0.312 52.698 53.050 -0.067 0.000 0.926 9 N CB 1.362 39.814 38.487 -0.058 0.000 1.130 9 N HN 0.686 nan 8.380 nan 0.000 0.510 10 L N 4.246 125.381 121.223 -0.146 0.000 2.276 10 L HA 0.377 4.717 4.340 0.000 0.000 0.286 10 L C 0.275 177.060 176.870 -0.142 0.000 1.061 10 L CA 0.061 54.779 54.840 -0.203 0.000 0.807 10 L CB 0.255 42.061 42.059 -0.421 0.000 1.177 10 L HN 0.493 nan 8.230 nan 0.000 0.429 11 N N 4.772 123.407 118.700 -0.109 0.000 2.699 11 N HA -0.241 4.499 4.740 0.000 0.000 0.256 11 N C 0.985 176.459 175.510 -0.059 0.000 0.993 11 N CA 1.163 54.168 53.050 -0.076 0.000 0.759 11 N CB -0.953 37.490 38.487 -0.074 0.000 0.906 11 N HN 1.175 nan 8.380 nan 0.000 0.541 12 G N -0.742 108.025 108.800 -0.055 0.000 2.176 12 G HA2 -0.315 3.645 3.960 0.000 0.000 0.253 12 G HA3 -0.315 3.645 3.960 0.000 0.000 0.253 12 G C -0.202 174.675 174.900 -0.038 0.000 0.979 12 G CA 0.781 45.856 45.100 -0.042 0.000 0.641 12 G HN 0.790 nan 8.290 nan 0.000 0.530 13 E N -0.533 119.639 120.200 -0.047 0.000 2.317 13 E HA 0.740 5.090 4.350 0.000 0.000 0.270 13 E C -0.140 176.437 176.600 -0.039 0.000 0.885 13 E CA -0.696 55.683 56.400 -0.035 0.000 0.760 13 E CB 1.863 31.548 29.700 -0.025 0.000 1.227 13 E HN 0.972 nan 8.360 nan 0.000 0.434 14 A N 3.355 126.162 122.820 -0.022 0.000 2.395 14 A HA 0.307 4.628 4.320 0.000 0.000 0.286 14 A C -0.259 177.326 177.584 0.002 0.000 1.193 14 A CA -0.497 51.531 52.037 -0.014 0.000 0.852 14 A CB -0.029 18.967 19.000 -0.006 0.000 1.118 14 A HN 0.446 nan 8.150 nan 0.000 0.524 15 R N 0.996 121.498 120.500 0.003 0.000 2.856 15 R HA 0.821 5.162 4.340 0.000 0.000 0.258 15 R C -0.639 175.712 176.300 0.085 0.000 1.066 15 R CA -0.653 55.481 56.100 0.056 0.000 1.045 15 R CB 1.663 31.993 30.300 0.051 0.000 1.178 15 R HN 0.679 nan 8.270 nan 0.000 0.499 16 S N 0.458 116.237 115.700 0.131 0.000 2.562 16 S HA 0.595 5.065 4.470 0.000 0.000 0.274 16 S C -1.454 173.217 174.600 0.119 0.000 1.160 16 S CA -0.728 57.538 58.200 0.111 0.000 0.933 16 S CB 0.779 64.018 63.200 0.064 0.000 1.100 16 S HN 0.551 nan 8.310 nan 0.000 0.468 17 I N 4.332 124.969 120.570 0.111 0.000 2.656 17 I HA 0.637 4.808 4.170 0.000 0.000 0.292 17 I C -1.546 174.587 176.117 0.026 0.000 1.144 17 I CA -0.793 60.538 61.300 0.051 0.000 1.038 17 I CB 1.979 39.982 38.000 0.006 0.000 1.244 17 I HN 0.464 nan 8.210 nan 0.000 0.420 18 V N 6.322 126.237 119.914 0.001 0.000 2.350 18 V HA 0.597 4.717 4.120 0.000 0.000 0.276 18 V C 0.030 176.113 176.094 -0.017 0.000 1.028 18 V CA -0.100 62.200 62.300 -0.000 0.000 0.860 18 V CB 1.028 32.850 31.823 -0.000 0.000 0.990 18 V HN 0.834 nan 8.190 nan 0.000 0.453 19 T N 3.257 117.803 114.554 -0.013 0.000 2.762 19 T HA 0.480 4.830 4.350 0.000 0.000 0.301 19 T C -0.967 173.726 174.700 -0.012 0.000 1.299 19 T CA -0.651 61.435 62.100 -0.023 0.000 1.005 19 T CB 1.790 70.631 68.868 -0.043 0.000 1.377 19 T HN 0.634 nan 8.240 nan 0.000 0.504 20 E N 2.728 122.919 120.200 -0.015 0.000 2.392 20 E HA 0.219 4.569 4.350 0.000 0.000 0.264 20 E C -1.505 175.092 176.600 -0.004 0.000 1.024 20 E CA -1.523 54.872 56.400 -0.008 0.000 0.903 20 E CB 0.812 30.505 29.700 -0.011 0.000 0.963 20 E HN 0.339 nan 8.360 nan 0.000 0.432 21 P HA -0.064 nan 4.420 nan 0.000 0.240 21 P C -0.444 176.857 177.300 0.002 0.000 1.190 21 P CA 0.382 63.486 63.100 0.005 0.000 0.781 21 P CB 0.191 31.895 31.700 0.008 0.000 0.931 22 N N 2.513 121.212 118.700 -0.001 0.000 3.193 22 N HA 0.011 4.751 4.740 0.000 0.000 0.312 22 N C -0.061 175.447 175.510 -0.003 0.000 1.261 22 N CA 0.162 53.211 53.050 -0.002 0.000 1.208 22 N CB -0.616 37.869 38.487 -0.003 0.000 1.471 22 N HN 0.390 nan 8.380 nan 0.000 0.548 23 K N -0.801 119.597 120.400 -0.003 0.000 2.607 23 K HA 0.453 4.773 4.320 0.000 0.000 0.287 23 K C -1.085 175.513 176.600 -0.004 0.000 0.996 23 K CA -0.992 55.293 56.287 -0.003 0.000 0.876 23 K CB 1.548 34.046 32.500 -0.004 0.000 1.496 23 K HN -0.035 nan 8.250 nan 0.000 0.415 24 R N 0.423 120.919 120.500 -0.006 0.000 2.528 24 R HA 0.228 4.568 4.340 0.000 0.000 0.271 24 R C 0.943 177.238 176.300 -0.009 0.000 1.056 24 R CA -0.835 55.257 56.100 -0.014 0.000 1.117 24 R CB 0.460 30.749 30.300 -0.017 0.000 1.085 24 R HN 0.566 nan 8.270 nan 0.000 0.530 25 L N 2.182 123.388 121.223 -0.029 0.000 2.131 25 L HA -0.136 4.204 4.340 0.000 0.000 0.210 25 L C 1.719 178.590 176.870 0.001 0.000 1.092 25 L CA 1.522 56.349 54.840 -0.020 0.000 0.759 25 L CB -0.653 41.352 42.059 -0.090 0.000 0.903 25 L HN 0.709 nan 8.230 nan 0.000 0.435 26 L N -0.559 120.655 121.223 -0.015 0.000 2.046 26 L HA -0.186 4.154 4.340 0.000 0.000 0.208 26 L C 2.059 178.941 176.870 0.019 0.000 1.077 26 L CA 1.974 56.813 54.840 -0.003 0.000 0.747 26 L CB -1.058 40.993 42.059 -0.012 0.000 0.896 26 L HN 0.320 nan 8.230 nan 0.000 0.432 27 D N -0.319 120.090 120.400 0.015 0.000 2.097 27 D HA -0.209 4.431 4.640 0.000 0.000 0.195 27 D C 2.239 178.557 176.300 0.031 0.000 0.989 27 D CA 1.685 55.695 54.000 0.017 0.000 0.827 27 D CB -0.303 40.501 40.800 0.006 0.000 0.966 27 D HN 0.375 nan 8.370 nan 0.000 0.456 28 L N 1.045 122.296 121.223 0.047 0.000 2.013 28 L HA -0.194 4.146 4.340 0.000 0.000 0.212 28 L C 2.358 179.344 176.870 0.193 0.000 1.073 28 L CA 1.486 56.376 54.840 0.083 0.000 0.753 28 L CB -0.502 41.637 42.059 0.133 0.000 0.890 28 L HN 0.006 nan 8.230 nan 0.000 0.432 29 L N -1.233 120.118 121.223 0.213 0.000 2.027 29 L HA -0.186 4.154 4.340 0.000 0.000 0.206 29 L C 2.795 179.772 176.870 0.177 0.000 1.074 29 L CA 1.409 56.403 54.840 0.257 0.000 0.745 29 L CB -0.570 41.557 42.059 0.113 0.000 0.898 29 L HN 0.226 nan 8.230 nan 0.000 0.433 30 R N -0.368 120.187 120.500 0.091 0.000 2.062 30 R HA -0.123 4.217 4.340 0.000 0.000 0.231 30 R C 2.339 178.667 176.300 0.046 0.000 1.136 30 R CA 1.192 57.327 56.100 0.058 0.000 0.948 30 R CB -0.115 30.205 30.300 0.034 0.000 0.845 30 R HN 0.329 nan 8.270 nan 0.000 0.430 31 E N 0.495 120.709 120.200 0.023 0.000 2.030 31 E HA -0.093 4.257 4.350 0.000 0.000 0.189 31 E C 1.714 178.279 176.600 -0.057 0.000 0.974 31 E CA 1.002 57.395 56.400 -0.011 0.000 0.807 31 E CB -0.263 29.424 29.700 -0.021 0.000 0.771 31 E HN 0.312 nan 8.360 nan 0.000 0.451 32 D N -0.279 120.047 120.400 -0.124 0.000 2.178 32 D HA -0.081 4.559 4.640 0.000 0.000 0.202 32 D C 1.273 177.304 176.300 -0.448 0.000 0.974 32 D CA 0.830 54.634 54.000 -0.327 0.000 0.841 32 D CB 0.007 40.508 40.800 -0.498 0.000 0.953 32 D HN 0.138 nan 8.370 nan 0.000 0.478 33 F N -0.434 119.516 119.950 0.001 0.000 2.678 33 F HA 0.276 4.803 4.527 0.000 0.000 0.305 33 F C 1.791 177.590 175.800 -0.001 0.000 1.090 33 F CA 0.051 58.051 58.000 0.001 0.000 1.272 33 F CB 0.523 39.524 39.000 0.002 0.000 1.060 33 F HN -0.068 nan 8.300 nan 0.000 0.576 34 G N 1.232 110.106 108.800 0.124 0.000 2.166 34 G HA2 -0.327 3.633 3.960 0.000 0.000 0.260 34 G HA3 -0.327 3.633 3.960 0.000 0.000 0.260 34 G C 0.307 175.253 174.900 0.077 0.000 0.986 34 G CA -0.011 45.136 45.100 0.078 0.000 0.683 34 G HN 0.316 nan 8.290 nan 0.000 0.527 35 L N 2.046 123.329 121.223 0.100 0.000 2.404 35 L HA 0.265 4.606 4.340 0.000 0.000 0.277 35 L C 1.922 178.811 176.870 0.032 0.000 1.184 35 L CA 0.403 55.277 54.840 0.057 0.000 1.013 35 L CB 0.239 42.328 42.059 0.051 0.000 1.318 35 L HN 0.360 nan 8.230 nan 0.000 0.435 36 T N -4.262 110.305 114.554 0.022 0.000 3.194 36 T HA -0.059 4.291 4.350 0.000 0.000 0.251 36 T C 1.703 176.396 174.700 -0.012 0.000 1.132 36 T CA 0.422 62.530 62.100 0.013 0.000 1.028 36 T CB 0.074 68.956 68.868 0.023 0.000 0.976 36 T HN 0.597 nan 8.240 nan 0.000 0.535 37 S N 0.871 116.556 115.700 -0.026 0.000 2.428 37 S HA 0.058 4.528 4.470 0.000 0.000 0.230 37 S C 0.819 175.364 174.600 -0.092 0.000 1.014 37 S CA -0.180 57.985 58.200 -0.057 0.000 0.957 37 S CB -0.715 62.453 63.200 -0.055 0.000 0.784 37 S HN 0.375 nan 8.310 nan 0.000 0.499 38 V N 4.167 124.041 119.914 -0.067 0.000 2.381 38 V HA 0.249 4.369 4.120 0.000 0.000 0.257 38 V C 0.242 176.279 176.094 -0.096 0.000 1.057 38 V CA -0.355 61.899 62.300 -0.077 0.000 1.013 38 V CB -0.315 31.485 31.823 -0.038 0.000 1.069 38 V HN 0.296 nan 8.190 nan 0.000 0.484 39 K N 3.729 124.017 120.400 -0.187 0.000 2.102 39 K HA 0.421 4.741 4.320 0.000 0.000 0.244 39 K C 0.134 176.677 176.600 -0.095 0.000 1.021 39 K CA -0.473 55.673 56.287 -0.235 0.000 0.913 39 K CB 1.234 33.266 32.500 -0.780 0.000 1.062 39 K HN 0.771 nan 8.250 nan 0.000 0.485 40 E N -0.020 120.200 120.200 0.033 0.000 2.331 40 E HA 0.310 4.661 4.350 0.000 0.000 0.243 40 E C 0.100 176.805 176.600 0.174 0.000 0.925 40 E CA -0.431 56.014 56.400 0.075 0.000 0.760 40 E CB 0.350 30.088 29.700 0.064 0.000 1.254 40 E HN 0.715 nan 8.360 nan 0.000 0.419 41 G N 2.083 110.987 108.800 0.173 0.000 2.796 41 G HA2 -0.033 3.927 3.960 0.000 0.000 0.210 41 G HA3 -0.033 3.927 3.960 0.000 0.000 0.210 41 G C 0.999 175.970 174.900 0.118 0.000 1.146 41 G CA 0.759 45.998 45.100 0.232 0.000 0.779 41 G HN 0.699 nan 8.290 nan 0.000 0.535 42 C N -3.955 115.392 119.300 0.078 0.000 4.417 42 C HA 0.488 4.948 4.460 0.000 0.000 0.542 42 C C 1.593 176.604 174.990 0.035 0.000 1.448 42 C CA 0.865 59.913 59.018 0.051 0.000 2.438 42 C CB 0.332 28.100 27.740 0.047 0.000 3.588 42 C HN 0.439 nan 8.230 nan 0.000 0.564 43 S N 1.731 117.450 115.700 0.031 0.000 3.018 43 S HA -0.217 4.253 4.470 0.000 0.000 0.274 43 S C 0.319 174.926 174.600 0.011 0.000 1.300 43 S CA 1.702 59.913 58.200 0.019 0.000 1.179 43 S CB -2.110 61.101 63.200 0.018 0.000 1.427 43 S HN 1.012 nan 8.310 nan 0.000 0.668 44 E N 0.076 120.285 120.200 0.014 0.000 2.758 44 E HA 0.519 4.869 4.350 0.000 0.000 0.215 44 E C 0.978 177.583 176.600 0.007 0.000 0.985 44 E CA 0.016 56.422 56.400 0.009 0.000 1.102 44 E CB 0.398 30.105 29.700 0.012 0.000 1.042 44 E HN 0.748 nan 8.360 nan 0.000 0.480 45 G N 1.233 110.036 108.800 0.005 0.000 2.168 45 G HA2 -0.323 3.637 3.960 0.000 0.000 0.263 45 G HA3 -0.323 3.637 3.960 0.000 0.000 0.263 45 G C 0.828 175.734 174.900 0.011 0.000 0.977 45 G CA 0.730 45.831 45.100 0.002 0.000 0.659 45 G HN 0.311 nan 8.290 nan 0.000 0.533 46 E N -0.381 119.831 120.200 0.020 0.000 2.057 46 E HA -0.044 4.306 4.350 0.000 0.000 0.190 46 E C 2.934 179.558 176.600 0.041 0.000 0.969 46 E CA 1.345 57.762 56.400 0.028 0.000 0.812 46 E CB -0.718 29.001 29.700 0.031 0.000 0.777 46 E HN 0.944 nan 8.360 nan 0.000 0.455 47 C N -0.190 119.140 119.300 0.050 0.000 2.432 47 C HA 0.255 4.715 4.460 0.000 0.000 0.280 47 C C 2.035 177.060 174.990 0.058 0.000 1.353 47 C CA 0.594 59.653 59.018 0.069 0.000 1.766 47 C CB -0.920 26.872 27.740 0.086 0.000 1.924 47 C HN 0.581 nan 8.230 nan 0.000 0.509 48 G N 0.446 109.266 108.800 0.032 0.000 2.205 48 G HA2 -0.187 3.773 3.960 0.000 0.000 0.261 48 G HA3 -0.187 3.773 3.960 0.000 0.000 0.261 48 G C 1.309 176.205 174.900 -0.007 0.000 0.980 48 G CA 0.937 46.047 45.100 0.017 0.000 0.632 48 G HN 1.506 nan 8.290 nan 0.000 0.533 49 A N 0.093 122.904 122.820 -0.016 0.000 2.084 49 A HA 0.007 4.327 4.320 0.000 0.000 0.221 49 A C 2.527 180.043 177.584 -0.114 0.000 1.161 49 A CA 2.536 54.517 52.037 -0.093 0.000 0.653 49 A CB -1.022 17.894 19.000 -0.140 0.000 0.802 49 A HN 1.929 nan 8.150 nan 0.000 0.457 50 C N -1.591 117.670 119.300 -0.066 0.000 2.614 50 C HA 0.399 4.859 4.460 0.000 0.000 0.299 50 C C 0.809 175.768 174.990 -0.052 0.000 1.293 50 C CA -0.431 58.550 59.018 -0.061 0.000 1.713 50 C CB -2.258 25.458 27.740 -0.040 0.000 1.890 50 C HN 0.333 nan 8.230 nan 0.000 0.602 51 T N 2.555 117.081 114.554 -0.046 0.000 2.916 51 T HA 0.451 4.801 4.350 0.000 0.000 0.303 51 T C 0.180 174.861 174.700 -0.032 0.000 1.025 51 T CA 0.568 62.649 62.100 -0.032 0.000 1.142 51 T CB 1.022 69.879 68.868 -0.018 0.000 0.947 51 T HN 0.972 nan 8.240 nan 0.000 0.544 52 V N 0.935 120.840 119.914 -0.015 0.000 3.114 52 V HA 0.626 4.746 4.120 0.000 0.000 0.308 52 V C -0.586 175.534 176.094 0.043 0.000 1.168 52 V CA -1.376 60.925 62.300 0.001 0.000 1.015 52 V CB 1.803 33.627 31.823 0.001 0.000 1.050 52 V HN 0.803 nan 8.190 nan 0.000 0.433 53 I N 3.322 123.919 120.570 0.045 0.000 2.347 53 I HA 0.254 4.424 4.170 0.000 0.000 0.294 53 I C -0.736 175.462 176.117 0.135 0.000 1.090 53 I CA 0.214 61.554 61.300 0.066 0.000 1.314 53 I CB 0.400 38.413 38.000 0.021 0.000 1.423 53 I HN 0.634 nan 8.210 nan 0.000 0.503 54 F N 7.375 127.309 119.950 -0.026 0.000 2.303 54 F HA 0.320 4.847 4.527 0.000 0.000 0.368 54 F C 0.621 176.408 175.800 -0.021 0.000 1.105 54 F CA -1.023 56.962 58.000 -0.024 0.000 1.153 54 F CB -0.291 38.698 39.000 -0.018 0.000 1.362 54 F HN 0.555 nan 8.300 nan 0.000 0.511 55 N N 4.177 122.714 118.700 -0.272 0.000 2.681 55 N HA -0.185 4.555 4.740 0.000 0.000 0.259 55 N C 0.965 176.403 175.510 -0.119 0.000 1.066 55 N CA 0.450 53.338 53.050 -0.269 0.000 0.717 55 N CB -0.994 37.227 38.487 -0.442 0.000 0.885 55 N HN 1.143 nan 8.380 nan 0.000 0.547 56 G N -0.619 108.143 108.800 -0.064 0.000 2.228 56 G HA2 -0.330 3.630 3.960 0.000 0.000 0.270 56 G HA3 -0.330 3.630 3.960 0.000 0.000 0.270 56 G C -0.342 174.556 174.900 -0.003 0.000 0.976 56 G CA 0.956 46.037 45.100 -0.031 0.000 0.636 56 G HN 0.612 nan 8.290 nan 0.000 0.542 57 D N 1.175 121.587 120.400 0.019 0.000 2.362 57 D HA 0.458 5.098 4.640 0.000 0.000 0.247 57 D C -2.529 173.827 176.300 0.094 0.000 1.050 57 D CA -1.188 52.844 54.000 0.054 0.000 0.839 57 D CB 2.580 43.419 40.800 0.065 0.000 1.283 57 D HN 0.133 nan 8.370 nan 0.000 0.477 58 P HA 0.158 nan 4.420 nan 0.000 0.279 58 P C -0.514 176.823 177.300 0.062 0.000 1.239 58 P CA -0.367 62.768 63.100 0.058 0.000 0.789 58 P CB 1.391 33.110 31.700 0.032 0.000 0.933 59 V N -0.952 118.986 119.914 0.039 0.000 3.147 59 V HA 0.636 4.756 4.120 0.000 0.000 0.306 59 V C -0.291 175.775 176.094 -0.047 0.000 1.209 59 V CA -0.995 61.301 62.300 -0.007 0.000 1.023 59 V CB 1.451 33.242 31.823 -0.054 0.000 1.059 59 V HN 0.607 nan 8.190 nan 0.000 0.435 60 T N -0.809 113.710 114.554 -0.057 0.000 2.723 60 T HA 0.313 4.663 4.350 0.000 0.000 0.297 60 T C 1.185 175.830 174.700 -0.091 0.000 0.925 60 T CA 0.362 62.428 62.100 -0.056 0.000 1.030 60 T CB 0.364 69.212 68.868 -0.035 0.000 0.905 60 T HN 1.386 nan 8.240 nan 0.000 0.502 61 T N -0.965 113.535 114.554 -0.091 0.000 3.072 61 T HA -0.128 4.223 4.350 0.000 0.000 0.266 61 T C 2.085 176.741 174.700 -0.074 0.000 1.127 61 T CA 0.681 62.717 62.100 -0.108 0.000 1.107 61 T CB -1.118 67.700 68.868 -0.084 0.000 0.910 61 T HN 0.941 nan 8.240 nan 0.000 0.513 62 C N -0.456 118.813 119.300 -0.051 0.000 2.562 62 C HA 0.368 4.828 4.460 0.000 0.000 0.266 62 C C 2.157 177.125 174.990 -0.036 0.000 1.382 62 C CA -0.763 58.236 59.018 -0.032 0.000 1.742 62 C CB -1.953 25.778 27.740 -0.015 0.000 1.812 62 C HN 0.650 nan 8.230 nan 0.000 0.559 63 C N 0.746 120.014 119.300 -0.053 0.000 3.038 63 C HA 0.460 4.920 4.460 0.000 0.000 0.279 63 C C 0.568 175.517 174.990 -0.069 0.000 1.276 63 C CA -0.320 58.668 59.018 -0.050 0.000 1.697 63 C CB -1.720 25.993 27.740 -0.046 0.000 2.032 63 C HN 0.624 nan 8.230 nan 0.000 0.636 64 M N 0.500 120.045 119.600 -0.092 0.000 2.456 64 M HA 0.483 4.964 4.480 0.000 0.000 0.324 64 M C -1.012 175.243 176.300 -0.075 0.000 1.124 64 M CA -0.583 54.649 55.300 -0.113 0.000 0.959 64 M CB 1.647 34.114 32.600 -0.222 0.000 1.692 64 M HN -0.164 nan 8.290 nan 0.000 0.444 65 L N 1.905 123.096 121.223 -0.052 0.000 2.331 65 L HA 0.385 4.725 4.340 0.000 0.000 0.278 65 L C 1.242 178.103 176.870 -0.015 0.000 1.106 65 L CA 0.587 55.412 54.840 -0.025 0.000 0.824 65 L CB 1.311 43.364 42.059 -0.011 0.000 1.142 65 L HN 0.986 nan 8.230 nan 0.000 0.443 66 A N 3.927 126.748 122.820 0.001 0.000 1.929 66 A HA -0.276 4.044 4.320 0.000 0.000 0.221 66 A C 2.067 179.676 177.584 0.042 0.000 1.211 66 A CA 2.330 54.383 52.037 0.026 0.000 0.657 66 A CB -1.468 17.551 19.000 0.031 0.000 0.827 66 A HN 0.943 nan 8.150 nan 0.000 0.462 67 G N -1.517 107.304 108.800 0.034 0.000 2.462 67 G HA2 -0.206 3.754 3.960 0.000 0.000 0.220 67 G HA3 -0.206 3.754 3.960 0.000 0.000 0.220 67 G C 1.455 176.391 174.900 0.060 0.000 1.121 67 G CA 0.915 46.042 45.100 0.045 0.000 0.758 67 G HN 0.717 nan 8.290 nan 0.000 0.559 68 Q N -0.064 119.766 119.800 0.050 0.000 2.500 68 Q HA 0.153 4.493 4.340 0.000 0.000 0.213 68 Q C 2.425 178.530 176.000 0.175 0.000 0.974 68 Q CA 0.569 56.420 55.803 0.081 0.000 0.918 68 Q CB 0.001 28.754 28.738 0.025 0.000 0.980 68 Q HN 0.488 nan 8.270 nan 0.000 0.505 69 A N 0.869 123.781 122.820 0.153 0.000 2.278 69 A HA -0.005 4.316 4.320 0.000 0.000 0.212 69 A C 0.059 177.756 177.584 0.188 0.000 1.213 69 A CA -0.200 51.992 52.037 0.258 0.000 0.840 69 A CB 0.006 19.111 19.000 0.174 0.000 0.866 69 A HN 0.165 nan 8.150 nan 0.000 0.489 70 D N 0.482 120.962 120.400 0.134 0.000 2.389 70 D HA 0.217 4.857 4.640 0.000 0.000 0.247 70 D C 0.414 176.749 176.300 0.059 0.000 1.128 70 D CA 0.499 54.550 54.000 0.085 0.000 0.884 70 D CB 0.191 41.032 40.800 0.067 0.000 1.194 70 D HN 0.365 nan 8.370 nan 0.000 0.441 71 E N 0.294 120.511 120.200 0.029 0.000 3.286 71 E HA -0.217 4.133 4.350 0.000 0.000 0.292 71 E C -0.460 176.113 176.600 -0.046 0.000 0.928 71 E CA 0.753 57.149 56.400 -0.005 0.000 0.982 71 E CB -1.737 27.959 29.700 -0.005 0.000 1.500 71 E HN 0.530 nan 8.360 nan 0.000 0.441 72 S N -0.777 114.897 115.700 -0.043 0.000 2.747 72 S HA 0.641 5.111 4.470 0.000 0.000 0.300 72 S C 0.071 174.598 174.600 -0.122 0.000 1.121 72 S CA -0.621 57.485 58.200 -0.156 0.000 0.995 72 S CB 2.360 65.433 63.200 -0.212 0.000 1.113 72 S HN 0.014 nan 8.310 nan 0.000 0.547 73 T N 1.573 116.014 114.554 -0.188 0.000 2.809 73 T HA 0.528 4.878 4.350 0.000 0.000 0.296 73 T C -0.556 174.096 174.700 -0.080 0.000 1.015 73 T CA -0.310 61.720 62.100 -0.116 0.000 0.954 73 T CB -0.072 68.726 68.868 -0.116 0.000 0.950 73 T HN 0.543 nan 8.240 nan 0.000 0.450 74 I N 3.999 124.553 120.570 -0.027 0.000 2.441 74 I HA 0.548 4.718 4.170 0.000 0.000 0.295 74 I C -0.481 175.621 176.117 -0.024 0.000 0.994 74 I CA -0.977 60.338 61.300 0.025 0.000 1.144 74 I CB 1.854 39.888 38.000 0.056 0.000 1.314 74 I HN 0.447 nan 8.210 nan 0.000 0.445 75 I N 5.039 125.604 120.570 -0.009 0.000 2.447 75 I HA 0.316 4.486 4.170 0.000 0.000 0.287 75 I C 0.157 176.258 176.117 -0.027 0.000 1.023 75 I CA -0.358 60.924 61.300 -0.029 0.000 1.083 75 I CB 2.165 40.148 38.000 -0.027 0.000 1.245 75 I HN 0.603 nan 8.210 nan 0.000 0.434 76 T N 2.048 116.577 114.554 -0.042 0.000 2.937 76 T HA 0.335 4.686 4.350 0.000 0.000 0.283 76 T C 0.822 175.492 174.700 -0.051 0.000 1.012 76 T CA -0.738 61.336 62.100 -0.043 0.000 0.997 76 T CB 1.562 70.404 68.868 -0.043 0.000 1.136 76 T HN 0.383 nan 8.240 nan 0.000 0.551 77 L N 0.809 121.996 121.223 -0.060 0.000 2.081 77 L HA -0.038 4.302 4.340 0.000 0.000 0.212 77 L C 2.350 179.186 176.870 -0.055 0.000 1.080 77 L CA 1.976 56.774 54.840 -0.070 0.000 0.754 77 L CB -1.312 40.696 42.059 -0.086 0.000 0.893 77 L HN 0.837 nan 8.230 nan 0.000 0.433 78 E N -0.655 119.519 120.200 -0.044 0.000 2.204 78 E HA -0.110 4.240 4.350 0.000 0.000 0.195 78 E C 2.043 178.623 176.600 -0.033 0.000 0.990 78 E CA 1.078 57.458 56.400 -0.033 0.000 0.821 78 E CB -0.598 29.088 29.700 -0.023 0.000 0.750 78 E HN 0.596 nan 8.360 nan 0.000 0.477 79 G N -0.257 108.519 108.800 -0.040 0.000 2.813 79 G HA2 -0.070 3.890 3.960 0.000 0.000 0.209 79 G HA3 -0.070 3.890 3.960 0.000 0.000 0.209 79 G C 1.441 176.320 174.900 -0.035 0.000 1.150 79 G CA 0.135 45.212 45.100 -0.038 0.000 0.785 79 G HN 0.138 nan 8.290 nan 0.000 0.535 80 V N 1.221 121.112 119.914 -0.039 0.000 2.407 80 V HA 0.173 4.293 4.120 0.000 0.000 0.245 80 V C 2.146 178.223 176.094 -0.028 0.000 1.041 80 V CA 0.718 62.996 62.300 -0.037 0.000 1.040 80 V CB -0.743 31.049 31.823 -0.052 0.000 0.671 80 V HN 0.436 nan 8.190 nan 0.000 0.455 81 A N 0.661 123.465 122.820 -0.026 0.000 2.561 81 A HA 0.049 4.370 4.320 0.000 0.000 0.234 81 A C 0.196 177.773 177.584 -0.013 0.000 1.055 81 A CA 0.231 52.258 52.037 -0.017 0.000 0.756 81 A CB -0.242 18.749 19.000 -0.015 0.000 0.986 81 A HN 0.592 nan 8.150 nan 0.000 0.505 82 E N 1.316 121.512 120.200 -0.007 0.000 2.081 82 E HA 0.353 4.703 4.350 0.000 0.000 0.276 82 E C -0.608 175.990 176.600 -0.004 0.000 0.950 82 E CA 0.192 56.588 56.400 -0.006 0.000 0.776 82 E CB 0.601 30.299 29.700 -0.003 0.000 1.094 82 E HN 0.770 nan 8.360 nan 0.000 0.402 83 D N 2.668 123.065 120.400 -0.005 0.000 2.692 83 D HA -0.265 4.375 4.640 0.000 0.000 0.233 83 D C 0.723 177.022 176.300 -0.001 0.000 1.172 83 D CA 1.045 55.043 54.000 -0.003 0.000 0.636 83 D CB -1.624 39.175 40.800 -0.002 0.000 1.028 83 D HN 0.800 nan 8.370 nan 0.000 0.419 84 G N -1.657 107.141 108.800 -0.003 0.000 2.179 84 G HA2 -0.337 3.623 3.960 0.000 0.000 0.260 84 G HA3 -0.337 3.623 3.960 0.000 0.000 0.260 84 G C 0.270 175.170 174.900 0.001 0.000 0.977 84 G CA 0.584 45.683 45.100 -0.001 0.000 0.641 84 G HN 0.631 nan 8.290 nan 0.000 0.533 85 K N 0.487 120.888 120.400 0.001 0.000 2.156 85 K HA 0.553 4.873 4.320 0.000 0.000 0.250 85 K C -2.726 173.877 176.600 0.005 0.000 0.955 85 K CA -2.349 53.941 56.287 0.005 0.000 0.855 85 K CB 1.552 34.056 32.500 0.007 0.000 1.101 85 K HN -0.052 nan 8.250 nan 0.000 0.434 86 P HA 0.001 nan 4.420 nan 0.000 0.266 86 P C -0.025 177.286 177.300 0.018 0.000 1.215 86 P CA 0.126 63.234 63.100 0.013 0.000 0.763 86 P CB 0.459 32.175 31.700 0.025 0.000 0.806 87 S N 3.570 119.277 115.700 0.012 0.000 2.641 87 S HA -0.007 4.464 4.470 0.000 0.000 0.251 87 S C 1.211 175.833 174.600 0.037 0.000 1.332 87 S CA -0.348 57.862 58.200 0.016 0.000 0.968 87 S CB -0.140 63.064 63.200 0.006 0.000 0.987 87 S HN 0.331 nan 8.310 nan 0.000 0.587 88 L N 0.099 121.344 121.223 0.038 0.000 2.027 88 L HA 0.046 4.386 4.340 0.000 0.000 0.206 88 L C 2.260 179.188 176.870 0.097 0.000 1.074 88 L CA 1.592 56.465 54.840 0.055 0.000 0.745 88 L CB -1.210 40.869 42.059 0.033 0.000 0.898 88 L HN 0.765 nan 8.230 nan 0.000 0.433 89 L N -0.300 120.980 121.223 0.096 0.000 1.989 89 L HA -0.267 4.073 4.340 0.000 0.000 0.211 89 L C 2.537 179.539 176.870 0.220 0.000 1.071 89 L CA 1.960 56.898 54.840 0.162 0.000 0.749 89 L CB -0.825 41.300 42.059 0.109 0.000 0.890 89 L HN 0.456 nan 8.230 nan 0.000 0.431 90 Q N -1.321 118.540 119.800 0.100 0.000 2.135 90 Q HA -0.292 4.048 4.340 0.000 0.000 0.204 90 Q C 2.266 178.354 176.000 0.146 0.000 0.981 90 Q CA 1.776 57.623 55.803 0.073 0.000 0.856 90 Q CB -0.213 28.527 28.738 0.004 0.000 0.902 90 Q HN 0.530 nan 8.270 nan 0.000 0.425 91 Q N 0.164 120.042 119.800 0.131 0.000 2.079 91 Q HA -0.126 4.214 4.340 0.000 0.000 0.200 91 Q C 1.958 178.065 176.000 0.177 0.000 0.974 91 Q CA 1.575 57.456 55.803 0.130 0.000 0.840 91 Q CB -0.344 28.458 28.738 0.108 0.000 0.898 91 Q HN 0.398 nan 8.270 nan 0.000 0.430 92 C N -0.499 118.942 119.300 0.236 0.000 2.429 92 C HA -0.052 4.408 4.460 0.000 0.000 0.277 92 C C 2.296 177.365 174.990 0.131 0.000 1.262 92 C CA 0.466 59.648 59.018 0.272 0.000 1.733 92 C CB -1.310 26.644 27.740 0.357 0.000 2.010 92 C HN 0.548 nan 8.230 nan 0.000 0.483 93 F N 0.988 120.962 119.950 0.040 0.000 2.161 93 F HA -0.155 4.372 4.527 0.000 0.000 0.300 93 F C 2.277 178.071 175.800 -0.010 0.000 1.089 93 F CA 1.427 59.433 58.000 0.010 0.000 1.282 93 F CB -0.385 38.624 39.000 0.016 0.000 1.010 93 F HN 0.178 nan 8.300 nan 0.000 0.485 94 L N -0.444 120.888 121.223 0.182 0.000 1.994 94 L HA -0.227 4.113 4.340 0.000 0.000 0.208 94 L C 2.222 179.104 176.870 0.020 0.000 1.071 94 L CA 1.696 56.592 54.840 0.092 0.000 0.745 94 L CB -0.680 41.428 42.059 0.081 0.000 0.892 94 L HN 0.145 nan 8.230 nan 0.000 0.431 95 E N -0.146 120.048 120.200 -0.010 0.000 2.216 95 E HA -0.095 4.255 4.350 0.000 0.000 0.192 95 E C 2.116 178.596 176.600 -0.199 0.000 0.988 95 E CA 0.804 57.154 56.400 -0.083 0.000 0.834 95 E CB -0.040 29.622 29.700 -0.063 0.000 0.772 95 E HN 0.458 nan 8.360 nan 0.000 0.479 96 A N 0.500 123.166 122.820 -0.256 0.000 2.119 96 A HA 0.159 4.479 4.320 0.000 0.000 0.216 96 A C 1.879 179.351 177.584 -0.186 0.000 1.152 96 A CA 0.988 52.838 52.037 -0.312 0.000 0.708 96 A CB -0.335 18.449 19.000 -0.359 0.000 0.805 96 A HN 0.338 nan 8.150 nan 0.000 0.460 97 G N -2.148 106.581 108.800 -0.118 0.000 2.141 97 G HA2 -0.019 3.941 3.960 0.000 0.000 0.242 97 G HA3 -0.019 3.941 3.960 0.000 0.000 0.242 97 G C 0.915 175.777 174.900 -0.063 0.000 0.982 97 G CA 0.627 45.684 45.100 -0.072 0.000 0.662 97 G HN 1.455 nan 8.290 nan 0.000 0.527 98 A N -0.738 122.024 122.820 -0.096 0.000 2.264 98 A HA 0.538 4.858 4.320 0.000 0.000 0.207 98 A C 0.967 178.587 177.584 0.060 0.000 1.196 98 A CA 1.362 53.341 52.037 -0.096 0.000 0.778 98 A CB 0.158 18.925 19.000 -0.388 0.000 0.779 98 A HN 1.107 nan 8.150 nan 0.000 0.483 99 V N 0.155 120.111 119.914 0.069 0.000 2.407 99 V HA 0.251 4.371 4.120 0.000 0.000 0.291 99 V C 0.265 176.387 176.094 0.047 0.000 1.018 99 V CA -0.483 61.874 62.300 0.094 0.000 0.842 99 V CB 1.205 33.097 31.823 0.115 0.000 0.996 99 V HN 0.603 nan 8.190 nan 0.000 0.426 100 Q N 2.015 121.840 119.800 0.041 0.000 2.451 100 Q HA 0.041 4.381 4.340 0.000 0.000 0.189 100 Q C 2.013 178.032 176.000 0.032 0.000 0.862 100 Q CA 0.950 56.766 55.803 0.022 0.000 0.786 100 Q CB 0.162 28.901 28.738 0.002 0.000 1.295 100 Q HN 0.944 nan 8.270 nan 0.000 0.580 101 C N -0.233 119.089 119.300 0.036 0.000 2.446 101 C HA 0.313 4.773 4.460 0.000 0.000 0.279 101 C C 1.694 176.734 174.990 0.083 0.000 1.366 101 C CA 0.572 59.619 59.018 0.049 0.000 1.763 101 C CB -1.072 26.693 27.740 0.041 0.000 1.929 101 C HN 0.917 nan 8.230 nan 0.000 0.509 102 G N -0.771 108.084 108.800 0.092 0.000 2.162 102 G HA2 -0.389 3.571 3.960 0.000 0.000 0.260 102 G HA3 -0.389 3.571 3.960 0.000 0.000 0.260 102 G C 0.396 175.367 174.900 0.119 0.000 0.976 102 G CA 0.698 45.854 45.100 0.094 0.000 0.655 102 G HN 0.684 nan 8.290 nan 0.000 0.533 103 Y N 0.650 120.956 120.300 0.011 0.000 2.314 103 Y HA -0.004 4.546 4.550 0.000 0.000 0.293 103 Y C 2.953 178.861 175.900 0.014 0.000 1.129 103 Y CA 2.111 60.216 58.100 0.009 0.000 1.201 103 Y CB -0.360 38.104 38.460 0.007 0.000 0.999 103 Y HN 0.787 nan 8.280 nan 0.000 0.541 104 C N -2.298 117.040 119.300 0.063 0.000 2.563 104 C HA 0.082 4.542 4.460 0.000 0.000 0.268 104 C C 2.352 177.340 174.990 -0.003 0.000 1.365 104 C CA 0.639 59.667 59.018 0.017 0.000 1.754 104 C CB -1.270 26.526 27.740 0.093 0.000 1.932 104 C HN 0.434 nan 8.230 nan 0.000 0.536 105 T N 3.068 117.625 114.554 0.004 0.000 2.653 105 T HA -0.130 4.220 4.350 0.000 0.000 0.268 105 T C -0.314 174.293 174.700 -0.155 0.000 1.035 105 T CA 2.679 64.756 62.100 -0.039 0.000 1.154 105 T CB -1.487 67.366 68.868 -0.024 0.000 0.862 105 T HN 0.456 nan 8.240 nan 0.000 0.441 106 P HA -0.077 nan 4.420 nan 0.000 0.214 106 P C 1.825 179.043 177.300 -0.137 0.000 1.163 106 P CA 1.408 64.414 63.100 -0.156 0.000 0.889 106 P CB -0.547 31.066 31.700 -0.145 0.000 0.790 107 G N -0.694 108.044 108.800 -0.104 0.000 2.446 107 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 107 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 107 G C 1.480 176.359 174.900 -0.035 0.000 1.168 107 G CA 1.061 46.125 45.100 -0.061 0.000 0.771 107 G HN 0.089 nan 8.290 nan 0.000 0.551 108 M N 0.412 120.005 119.600 -0.011 0.000 2.073 108 M HA -0.029 4.451 4.480 0.000 0.000 0.258 108 M C 2.706 179.000 176.300 -0.011 0.000 1.070 108 M CA 1.226 56.569 55.300 0.070 0.000 1.103 108 M CB -1.117 31.610 32.600 0.210 0.000 1.321 108 M HN 0.232 nan 8.290 nan 0.000 0.405 109 I N 0.058 120.463 120.570 -0.276 0.000 2.208 109 I HA -0.319 3.851 4.170 0.000 0.000 0.245 109 I C 2.384 178.416 176.117 -0.141 0.000 1.097 109 I CA 1.100 62.172 61.300 -0.380 0.000 1.363 109 I CB -0.377 37.287 38.000 -0.560 0.000 1.051 109 I HN 0.256 nan 8.210 nan 0.000 0.413 110 L N -0.233 120.927 121.223 -0.105 0.000 2.093 110 L HA -0.173 4.168 4.340 0.000 0.000 0.208 110 L C 2.564 179.423 176.870 -0.017 0.000 1.085 110 L CA 1.343 56.150 54.840 -0.054 0.000 0.755 110 L CB -0.828 41.201 42.059 -0.049 0.000 0.904 110 L HN 0.238 nan 8.230 nan 0.000 0.435 111 T N -0.165 114.389 114.554 -0.001 0.000 2.812 111 T HA -0.092 4.258 4.350 0.000 0.000 0.264 111 T C 2.011 176.731 174.700 0.032 0.000 1.042 111 T CA 1.242 63.354 62.100 0.021 0.000 1.140 111 T CB -0.124 68.765 68.868 0.035 0.000 0.870 111 T HN 0.420 nan 8.240 nan 0.000 0.445 112 A N 1.537 124.390 122.820 0.054 0.000 1.969 112 A HA -0.070 4.250 4.320 0.000 0.000 0.218 112 A C 2.201 179.812 177.584 0.045 0.000 1.169 112 A CA 1.788 53.869 52.037 0.074 0.000 0.635 112 A CB -0.450 18.654 19.000 0.173 0.000 0.810 112 A HN 0.492 nan 8.150 nan 0.000 0.445 113 K N -0.218 120.195 120.400 0.023 0.000 2.062 113 K HA 0.004 4.324 4.320 0.000 0.000 0.205 113 K C 2.145 178.749 176.600 0.006 0.000 1.051 113 K CA 1.124 57.416 56.287 0.009 0.000 0.941 113 K CB -0.364 32.129 32.500 -0.012 0.000 0.719 113 K HN 0.295 nan 8.250 nan 0.000 0.440 114 A N 1.709 124.532 122.820 0.005 0.000 1.908 114 A HA -0.176 4.144 4.320 0.000 0.000 0.218 114 A C 2.069 179.657 177.584 0.007 0.000 1.181 114 A CA 1.595 53.636 52.037 0.006 0.000 0.627 114 A CB -0.690 18.317 19.000 0.012 0.000 0.818 114 A HN 0.432 nan 8.150 nan 0.000 0.445 115 L N -0.066 121.164 121.223 0.011 0.000 1.961 115 L HA -0.100 4.240 4.340 0.000 0.000 0.210 115 L C 2.259 179.133 176.870 0.006 0.000 1.072 115 L CA 1.950 56.796 54.840 0.009 0.000 0.749 115 L CB -0.732 41.334 42.059 0.011 0.000 0.889 115 L HN 0.391 nan 8.230 nan 0.000 0.432 116 L N -0.191 121.037 121.223 0.008 0.000 2.189 116 L HA -0.234 4.107 4.340 0.000 0.000 0.214 116 L C 1.871 178.741 176.870 0.002 0.000 1.097 116 L CA 1.182 56.025 54.840 0.006 0.000 0.764 116 L CB -0.902 41.164 42.059 0.013 0.000 0.900 116 L HN 0.418 nan 8.230 nan 0.000 0.436 117 D N -0.133 120.267 120.400 0.000 0.000 2.363 117 D HA -0.073 4.567 4.640 0.000 0.000 0.220 117 D C 1.887 178.184 176.300 -0.006 0.000 0.994 117 D CA 0.877 54.874 54.000 -0.004 0.000 0.890 117 D CB 0.360 41.155 40.800 -0.007 0.000 0.906 117 D HN 0.422 nan 8.370 nan 0.000 0.530 118 K N -0.547 119.851 120.400 -0.004 0.000 2.403 118 K HA 0.064 4.385 4.320 0.000 0.000 0.199 118 K C 0.474 177.072 176.600 -0.003 0.000 1.199 118 K CA -0.107 56.178 56.287 -0.004 0.000 0.924 118 K CB 0.731 33.229 32.500 -0.003 0.000 1.137 118 K HN -0.161 nan 8.250 nan 0.000 0.510 119 N N 1.193 119.892 118.700 -0.002 0.000 2.623 119 N HA 0.208 4.948 4.740 0.000 0.000 0.256 119 N C -2.540 172.968 175.510 -0.002 0.000 1.045 119 N CA -2.175 50.874 53.050 -0.001 0.000 0.863 119 N CB 1.623 40.110 38.487 0.000 0.000 1.182 119 N HN -0.233 nan 8.380 nan 0.000 0.523 120 P HA -0.039 nan 4.420 nan 0.000 0.217 120 P C -0.430 176.866 177.300 -0.006 0.000 1.150 120 P CA 1.157 64.254 63.100 -0.005 0.000 0.832 120 P CB 0.330 32.026 31.700 -0.007 0.000 0.787 121 D N -0.520 119.877 120.400 -0.005 0.000 2.456 121 D HA 0.184 4.824 4.640 0.000 0.000 0.287 121 D C -2.465 173.835 176.300 -0.000 0.000 1.186 121 D CA -1.955 52.043 54.000 -0.004 0.000 0.916 121 D CB 0.952 41.750 40.800 -0.004 0.000 1.029 121 D HN 0.122 nan 8.370 nan 0.000 0.498 122 P HA 0.208 nan 4.420 nan 0.000 0.281 122 P C -0.000 177.307 177.300 0.013 0.000 1.264 122 P CA -0.353 62.749 63.100 0.004 0.000 0.824 122 P CB 1.235 32.933 31.700 -0.003 0.000 1.092 123 T N -2.347 112.221 114.554 0.022 0.000 2.899 123 T HA 0.176 4.526 4.350 0.000 0.000 0.284 123 T C 0.779 175.521 174.700 0.069 0.000 1.004 123 T CA -0.286 61.837 62.100 0.039 0.000 1.043 123 T CB 0.180 69.068 68.868 0.033 0.000 1.013 123 T HN 0.150 nan 8.240 nan 0.000 0.518 124 D N 0.241 120.708 120.400 0.111 0.000 2.190 124 D HA -0.088 4.552 4.640 0.000 0.000 0.200 124 D C 1.865 178.305 176.300 0.233 0.000 0.992 124 D CA 1.323 55.469 54.000 0.244 0.000 0.854 124 D CB -0.104 40.816 40.800 0.200 0.000 0.936 124 D HN 0.815 nan 8.370 nan 0.000 0.462 125 E N 0.903 121.167 120.200 0.106 0.000 2.072 125 E HA -0.138 4.212 4.350 0.000 0.000 0.190 125 E C 1.627 178.265 176.600 0.064 0.000 0.982 125 E CA 1.112 57.553 56.400 0.069 0.000 0.803 125 E CB -0.057 29.663 29.700 0.034 0.000 0.755 125 E HN 0.318 nan 8.360 nan 0.000 0.453 126 E N -0.125 120.106 120.200 0.051 0.000 2.153 126 E HA -0.143 4.207 4.350 0.000 0.000 0.194 126 E C 2.122 178.742 176.600 0.032 0.000 0.988 126 E CA 1.040 57.460 56.400 0.033 0.000 0.811 126 E CB -0.109 29.604 29.700 0.022 0.000 0.746 126 E HN 0.393 nan 8.360 nan 0.000 0.466 127 I N 0.706 121.303 120.570 0.045 0.000 2.233 127 I HA -0.220 3.950 4.170 0.000 0.000 0.243 127 I C 2.386 178.536 176.117 0.055 0.000 1.093 127 I CA 1.003 62.302 61.300 -0.002 0.000 1.380 127 I CB -0.346 37.557 38.000 -0.161 0.000 1.067 127 I HN 0.081 nan 8.210 nan 0.000 0.413 128 T N 0.828 115.472 114.554 0.150 0.000 2.595 128 T HA -0.162 4.188 4.350 0.000 0.000 0.264 128 T C 2.005 176.725 174.700 0.034 0.000 1.058 128 T CA 1.677 63.850 62.100 0.122 0.000 1.166 128 T CB -0.412 68.505 68.868 0.082 0.000 0.863 128 T HN 0.088 nan 8.240 nan 0.000 0.415 129 V N 1.907 121.835 119.914 0.023 0.000 2.392 129 V HA -0.196 3.924 4.120 0.000 0.000 0.249 129 V C 2.863 178.960 176.094 0.006 0.000 1.059 129 V CA 1.620 63.922 62.300 0.004 0.000 1.051 129 V CB -1.332 30.495 31.823 0.006 0.000 0.658 129 V HN 0.552 nan 8.190 nan 0.000 0.455 130 A N -0.531 122.298 122.820 0.015 0.000 1.940 130 A HA -0.173 4.147 4.320 0.000 0.000 0.219 130 A C 2.094 179.688 177.584 0.018 0.000 1.176 130 A CA 2.165 54.211 52.037 0.015 0.000 0.631 130 A CB -0.407 18.601 19.000 0.015 0.000 0.814 130 A HN 0.550 nan 8.150 nan 0.000 0.446 131 M N 0.137 119.749 119.600 0.020 0.000 2.383 131 M HA 0.029 4.509 4.480 0.000 0.000 0.247 131 M C 1.494 177.791 176.300 -0.006 0.000 1.117 131 M CA 0.548 55.865 55.300 0.028 0.000 0.995 131 M CB 0.290 32.927 32.600 0.062 0.000 1.480 131 M HN 0.489 nan 8.290 nan 0.000 0.485 132 S N -0.342 115.339 115.700 -0.031 0.000 2.537 132 S HA -0.039 4.431 4.470 0.000 0.000 0.240 132 S C 1.681 176.256 174.600 -0.042 0.000 0.981 132 S CA 0.929 59.085 58.200 -0.072 0.000 0.948 132 S CB -0.709 62.455 63.200 -0.061 0.000 0.759 132 S HN 0.584 nan 8.310 nan 0.000 0.531 133 G N 1.112 109.907 108.800 -0.008 0.000 3.042 133 G HA2 0.168 4.128 3.960 0.000 0.000 0.212 133 G HA3 0.168 4.128 3.960 0.000 0.000 0.212 133 G C 0.209 175.125 174.900 0.028 0.000 1.166 133 G CA -0.501 44.603 45.100 0.007 0.000 0.767 133 G HN 0.461 nan 8.290 nan 0.000 0.546 134 N N 0.666 119.393 118.700 0.044 0.000 2.407 134 N HA 0.401 5.141 4.740 0.000 0.000 0.277 134 N C -1.046 174.573 175.510 0.182 0.000 0.995 134 N CA -0.276 52.831 53.050 0.095 0.000 0.903 134 N CB 2.406 40.956 38.487 0.106 0.000 1.218 134 N HN -0.017 nan 8.380 nan 0.000 0.487 135 L N 1.344 122.686 121.223 0.198 0.000 2.307 135 L HA 0.498 4.838 4.340 0.000 0.000 0.282 135 L C 0.143 177.167 176.870 0.256 0.000 1.051 135 L CA -0.713 54.311 54.840 0.306 0.000 0.804 135 L CB 1.551 43.729 42.059 0.198 0.000 1.197 135 L HN 0.484 nan 8.230 nan 0.000 0.431 136 C N 3.032 122.443 119.300 0.185 0.000 2.563 136 C HA 0.559 5.019 4.460 0.000 0.000 0.314 136 C C 0.828 175.689 174.990 -0.215 0.000 1.199 136 C CA -0.590 58.367 59.018 -0.102 0.000 1.564 136 C CB 1.776 29.349 27.740 -0.278 0.000 2.173 136 C HN 0.988 nan 8.230 nan 0.000 0.485 137 R N 2.403 122.838 120.500 -0.107 0.000 2.437 137 R HA 0.344 4.684 4.340 0.000 0.000 0.257 137 R C 1.056 177.295 176.300 -0.102 0.000 0.927 137 R CA 0.995 57.041 56.100 -0.088 0.000 1.078 137 R CB -0.618 29.667 30.300 -0.025 0.000 1.161 137 R HN 0.877 nan 8.270 nan 0.000 0.529 138 C N -1.688 117.543 119.300 -0.115 0.000 2.543 138 C HA 0.144 4.605 4.460 0.000 0.000 0.289 138 C C 2.348 177.271 174.990 -0.111 0.000 1.368 138 C CA 0.842 59.808 59.018 -0.086 0.000 1.778 138 C CB -0.002 27.712 27.740 -0.044 0.000 2.155 138 C HN 0.633 nan 8.230 nan 0.000 0.529 139 T N -1.817 112.644 114.554 -0.155 0.000 3.014 139 T HA 0.274 4.624 4.350 0.000 0.000 0.263 139 T C 1.628 176.232 174.700 -0.159 0.000 1.078 139 T CA 1.655 63.672 62.100 -0.137 0.000 1.135 139 T CB -0.327 68.478 68.868 -0.105 0.000 0.895 139 T HN 1.066 nan 8.240 nan 0.000 0.480 140 G N 0.540 109.161 108.800 -0.298 0.000 2.159 140 G HA2 -0.325 3.635 3.960 0.000 0.000 0.256 140 G HA3 -0.325 3.635 3.960 0.000 0.000 0.256 140 G C 0.611 175.493 174.900 -0.030 0.000 0.977 140 G CA 0.367 45.361 45.100 -0.177 0.000 0.652 140 G HN 0.646 nan 8.290 nan 0.000 0.531 141 Y N -2.678 117.634 120.300 0.021 0.000 4.155 141 Y HA -0.360 4.190 4.550 0.000 0.000 0.345 141 Y C 2.403 178.318 175.900 0.024 0.000 1.140 141 Y CA 1.238 59.357 58.100 0.032 0.000 2.047 141 Y CB -1.906 36.577 38.460 0.039 0.000 0.946 141 Y HN 0.363 nan 8.280 nan 0.000 0.456 142 I N 0.853 121.496 120.570 0.122 0.000 2.044 142 I HA -0.362 3.808 4.170 0.000 0.000 0.234 142 I C 2.200 178.343 176.117 0.044 0.000 1.031 142 I CA 2.328 63.663 61.300 0.059 0.000 1.305 142 I CB -1.160 36.849 38.000 0.015 0.000 1.026 142 I HN 0.380 nan 8.210 nan 0.000 0.392 143 K N 0.162 120.558 120.400 -0.006 0.000 2.360 143 K HA -0.079 4.241 4.320 0.000 0.000 0.201 143 K C 2.057 178.582 176.600 -0.124 0.000 1.046 143 K CA 0.893 57.144 56.287 -0.060 0.000 0.945 143 K CB -0.082 32.372 32.500 -0.077 0.000 0.750 143 K HN 0.395 nan 8.250 nan 0.000 0.464 144 I N 0.229 120.752 120.570 -0.078 0.000 2.233 144 I HA -0.270 3.901 4.170 0.000 0.000 0.243 144 I C 2.653 178.660 176.117 -0.182 0.000 1.093 144 I CA 1.066 62.249 61.300 -0.194 0.000 1.380 144 I CB -0.441 37.587 38.000 0.046 0.000 1.067 144 I HN 0.310 nan 8.210 nan 0.000 0.413 145 H N 1.755 120.780 119.070 -0.076 0.000 2.319 145 H HA -0.170 4.386 4.556 0.000 0.000 0.299 145 H C 2.200 177.486 175.328 -0.070 0.000 1.092 145 H CA 1.977 57.999 56.048 -0.042 0.000 1.302 145 H CB 0.125 29.889 29.762 0.003 0.000 1.373 145 H HN 0.312 nan 8.280 nan 0.000 0.497 146 A N 1.156 124.037 122.820 0.102 0.000 1.948 146 A HA -0.175 4.145 4.320 0.000 0.000 0.220 146 A C 2.753 180.311 177.584 -0.043 0.000 1.177 146 A CA 2.179 54.244 52.037 0.047 0.000 0.636 146 A CB -1.119 17.871 19.000 -0.017 0.000 0.815 146 A HN 0.591 nan 8.150 nan 0.000 0.449 147 A N -0.723 121.974 122.820 -0.205 0.000 1.933 147 A HA 0.034 4.354 4.320 0.000 0.000 0.218 147 A C 2.215 179.740 177.584 -0.098 0.000 1.175 147 A CA 1.774 53.659 52.037 -0.253 0.000 0.628 147 A CB -0.789 17.782 19.000 -0.715 0.000 0.814 147 A HN 0.422 nan 8.150 nan 0.000 0.444 148 V N -0.275 119.542 119.914 -0.161 0.000 2.323 148 V HA -0.188 3.932 4.120 0.000 0.000 0.244 148 V C 2.608 178.672 176.094 -0.049 0.000 1.041 148 V CA 2.184 64.438 62.300 -0.076 0.000 1.025 148 V CB -0.798 30.928 31.823 -0.161 0.000 0.656 148 V HN 0.571 nan 8.190 nan 0.000 0.451 149 R N -0.536 119.921 120.500 -0.071 0.000 2.096 149 R HA -0.186 4.154 4.340 0.000 0.000 0.235 149 R C 2.192 178.536 176.300 0.073 0.000 1.127 149 R CA 1.693 57.796 56.100 0.005 0.000 0.968 149 R CB -0.886 29.461 30.300 0.079 0.000 0.861 149 R HN 0.559 nan 8.270 nan 0.000 0.440 150 Y N 0.130 120.406 120.300 -0.040 0.000 2.128 150 Y HA -0.163 4.387 4.550 0.000 0.000 0.284 150 Y C 2.073 177.966 175.900 -0.012 0.000 1.154 150 Y CA 1.776 59.861 58.100 -0.024 0.000 1.149 150 Y CB -0.729 37.710 38.460 -0.035 0.000 0.976 150 Y HN 0.176 nan 8.280 nan 0.000 0.505 151 A N -0.798 122.075 122.820 0.088 0.000 1.877 151 A HA -0.175 4.145 4.320 0.000 0.000 0.216 151 A C 2.373 179.940 177.584 -0.029 0.000 1.186 151 A CA 2.179 54.231 52.037 0.025 0.000 0.620 151 A CB -1.372 17.679 19.000 0.086 0.000 0.822 151 A HN 0.302 nan 8.150 nan 0.000 0.443 152 V N 0.469 120.374 119.914 -0.016 0.000 2.282 152 V HA -0.272 3.848 4.120 0.000 0.000 0.249 152 V C 2.604 178.671 176.094 -0.046 0.000 1.057 152 V CA 2.280 64.566 62.300 -0.024 0.000 1.032 152 V CB -0.880 30.933 31.823 -0.017 0.000 0.645 152 V HN 0.519 nan 8.190 nan 0.000 0.447 153 E N 0.477 120.637 120.200 -0.067 0.000 2.058 153 E HA -0.204 4.146 4.350 0.000 0.000 0.194 153 E C 2.334 178.865 176.600 -0.116 0.000 0.997 153 E CA 1.307 57.655 56.400 -0.087 0.000 0.801 153 E CB -0.437 29.200 29.700 -0.105 0.000 0.746 153 E HN 0.578 nan 8.360 nan 0.000 0.450 154 R N -0.226 120.169 120.500 -0.176 0.000 2.237 154 R HA -0.010 4.330 4.340 0.000 0.000 0.219 154 R C 2.345 178.592 176.300 -0.088 0.000 1.080 154 R CA 0.648 56.652 56.100 -0.161 0.000 0.995 154 R CB -0.364 29.803 30.300 -0.221 0.000 0.875 154 R HN 0.150 nan 8.270 nan 0.000 0.462 155 C N 0.015 119.275 119.300 -0.067 0.000 2.450 155 C HA 0.069 4.529 4.460 0.000 0.000 0.279 155 C C 2.817 177.787 174.990 -0.034 0.000 1.335 155 C CA 0.478 59.473 59.018 -0.039 0.000 1.749 155 C CB -0.728 26.996 27.740 -0.026 0.000 1.963 155 C HN 0.603 nan 8.230 nan 0.000 0.501 156 A N 1.590 124.386 122.820 -0.039 0.000 1.859 156 A HA -0.164 4.156 4.320 0.000 0.000 0.218 156 A C 1.058 178.625 177.584 -0.028 0.000 1.209 156 A CA 1.795 53.813 52.037 -0.031 0.000 0.639 156 A CB -1.027 17.953 19.000 -0.033 0.000 0.835 156 A HN 0.714 nan 8.150 nan 0.000 0.450 157 N N 0.000 118.679 118.700 -0.035 0.000 1.763 157 N HA 0.000 4.740 4.740 0.000 0.000 0.220 157 N CA 0.000 53.032 53.050 -0.029 0.000 0.885 157 N CB 0.000 38.466 38.487 -0.035 0.000 1.341 157 N HN 0.000 nan 8.380 nan 0.000 0.667