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 2sod_1_O DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGTIHF EAKGDTVVVT GSITGLTEGD HGFHVHQFGD DATA SEQUENCE NTQGcTSAGP HFNPLSKKHG GPKDEERHVG DLGNVTADKN GVAIVDIVDP DATA SEQUENCE LISLSGEYSI IGRTMVVHEK PDDLGRGGNE ESTKTGNAGS RLAcGVIGIA DATA SEQUENCE K 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 T N 0.671 115.233 114.554 0.013 0.000 0.543 2 T HA -0.057 4.294 4.350 0.002 0.000 0.774 2 T C -0.111 174.614 174.700 0.042 0.000 0.992 2 T CA 1.989 64.106 62.100 0.028 0.000 4.076 2 T CB -0.633 68.249 68.868 0.023 0.000 2.302 2 T HN 2.329 nan 8.240 nan 0.000 0.398 3 K N 0.059 120.499 120.400 0.067 0.000 5.891 3 K HA -0.004 4.317 4.320 0.002 0.000 0.634 3 K C -0.475 176.187 176.600 0.103 0.000 1.783 3 K CA 0.939 57.283 56.287 0.096 0.000 1.472 3 K CB -1.120 31.421 32.500 0.070 0.000 1.821 3 K HN 1.316 nan 8.250 nan 0.000 0.303 4 A N 3.059 125.982 122.820 0.171 0.000 2.527 4 A HA 0.898 5.219 4.320 0.002 0.000 0.293 4 A C -1.201 176.587 177.584 0.340 0.000 1.117 4 A CA -0.229 51.893 52.037 0.141 0.000 0.723 4 A CB 2.391 21.365 19.000 -0.043 0.000 1.313 4 A HN 0.645 nan 8.150 nan 0.000 0.411 5 V N -1.019 119.035 119.914 0.233 0.000 3.159 5 V HA 0.740 4.861 4.120 0.002 0.000 0.308 5 V C -1.395 174.825 176.094 0.210 0.000 1.190 5 V CA -0.213 62.251 62.300 0.273 0.000 1.037 5 V CB 2.051 33.962 31.823 0.146 0.000 1.060 5 V HN 1.694 nan 8.190 nan 0.000 0.437 6 C N 3.774 123.214 119.300 0.233 0.000 2.811 6 C HA 0.745 5.206 4.460 0.002 0.000 0.352 6 C C -1.169 173.857 174.990 0.061 0.000 1.098 6 C CA -0.269 58.851 59.018 0.169 0.000 1.295 6 C CB 0.782 28.730 27.740 0.346 0.000 1.758 6 C HN 1.195 nan 8.230 nan 0.000 0.488 7 V N 8.178 128.114 119.914 0.036 0.000 2.378 7 V HA 0.598 4.720 4.120 0.002 0.000 0.288 7 V C -1.105 175.003 176.094 0.024 0.000 1.016 7 V CA -0.463 61.843 62.300 0.011 0.000 0.840 7 V CB 1.360 33.187 31.823 0.006 0.000 0.994 7 V HN 0.780 nan 8.190 nan 0.000 0.431 8 L N 7.256 128.492 121.223 0.021 0.000 2.283 8 L HA 0.588 4.929 4.340 0.002 0.000 0.287 8 L C 0.127 177.002 176.870 0.008 0.000 1.073 8 L CA 0.273 55.127 54.840 0.024 0.000 0.822 8 L CB 0.608 42.684 42.059 0.029 0.000 1.186 8 L HN 0.987 nan 8.230 nan 0.000 0.436 9 K N 2.347 122.751 120.400 0.007 0.000 2.444 9 K HA 0.991 5.312 4.320 0.002 0.000 0.252 9 K C -0.469 176.131 176.600 -0.000 0.000 0.993 9 K CA -0.643 55.646 56.287 0.003 0.000 0.847 9 K CB 2.167 34.669 32.500 0.004 0.000 1.340 9 K HN 0.472 nan 8.250 nan 0.000 0.446 10 G N -0.294 108.506 108.800 -0.000 0.000 2.606 10 G HA2 0.236 4.197 3.960 0.002 0.000 0.300 10 G HA3 0.236 4.197 3.960 0.002 0.000 0.300 10 G C -1.009 173.891 174.900 0.001 0.000 1.360 10 G CA -0.596 44.503 45.100 -0.001 0.000 0.783 10 G HN 0.595 nan 8.290 nan 0.000 0.484 11 D N -0.204 120.197 120.400 0.002 0.000 2.355 11 D HA 0.098 4.739 4.640 0.002 0.000 0.218 11 D C 1.387 177.690 176.300 0.005 0.000 1.004 11 D CA 0.765 54.767 54.000 0.004 0.000 0.880 11 D CB 0.688 41.490 40.800 0.005 0.000 0.911 11 D HN 0.471 nan 8.370 nan 0.000 0.528 12 G N 1.755 110.559 108.800 0.006 0.000 2.583 12 G HA2 0.311 4.273 3.960 0.002 0.000 0.280 12 G HA3 0.311 4.273 3.960 0.002 0.000 0.280 12 G C -1.634 173.270 174.900 0.007 0.000 1.376 12 G CA -0.772 44.333 45.100 0.009 0.000 1.043 12 G HN -0.121 nan 8.290 nan 0.000 0.538 13 P HA 0.103 nan 4.420 nan 0.000 0.249 13 P C 0.093 177.395 177.300 0.004 0.000 1.229 13 P CA 0.035 63.139 63.100 0.006 0.000 0.788 13 P CB 0.185 31.890 31.700 0.008 0.000 1.072 14 V N 1.603 121.520 119.914 0.005 0.000 2.530 14 V HA 0.319 4.440 4.120 0.002 0.000 0.282 14 V C 0.300 176.390 176.094 -0.007 0.000 1.048 14 V CA -0.125 62.174 62.300 -0.001 0.000 0.997 14 V CB 0.259 32.085 31.823 0.005 0.000 0.987 14 V HN 0.252 nan 8.190 nan 0.000 0.477 15 Q N 3.550 123.341 119.800 -0.015 0.000 2.435 15 Q HA 0.844 5.185 4.340 0.002 0.000 0.282 15 Q C -0.699 175.284 176.000 -0.028 0.000 1.020 15 Q CA -0.327 55.466 55.803 -0.016 0.000 0.820 15 Q CB 2.498 31.229 28.738 -0.012 0.000 1.436 15 Q HN 1.049 nan 8.270 nan 0.000 0.395 16 G N 0.195 108.980 108.800 -0.026 0.000 2.466 16 G HA2 0.512 4.473 3.960 0.002 0.000 0.291 16 G HA3 0.512 4.473 3.960 0.002 0.000 0.291 16 G C -1.538 173.340 174.900 -0.037 0.000 1.460 16 G CA -0.142 44.934 45.100 -0.041 0.000 0.791 16 G HN 0.993 nan 8.290 nan 0.000 0.505 17 T N -0.735 113.782 114.554 -0.063 0.000 2.879 17 T HA 0.689 5.041 4.350 0.002 0.000 0.290 17 T C -0.530 174.052 174.700 -0.197 0.000 0.993 17 T CA -0.709 61.322 62.100 -0.114 0.000 0.975 17 T CB 0.967 69.776 68.868 -0.098 0.000 0.981 17 T HN 0.641 nan 8.240 nan 0.000 0.439 18 I N 3.726 124.140 120.570 -0.260 0.000 2.530 18 I HA 0.489 4.660 4.170 0.002 0.000 0.297 18 I C -0.387 175.340 176.117 -0.651 0.000 1.011 18 I CA -0.824 60.248 61.300 -0.380 0.000 1.107 18 I CB 1.830 39.672 38.000 -0.264 0.000 1.285 18 I HN 0.810 nan 8.210 nan 0.000 0.436 19 H N 4.694 123.532 119.070 -0.387 0.000 2.679 19 H HA 0.711 5.268 4.556 0.001 0.000 0.367 19 H C -1.308 173.756 175.328 -0.439 0.000 1.162 19 H CA -0.445 55.484 56.048 -0.198 0.000 1.181 19 H CB 2.016 31.757 29.762 -0.034 0.000 1.693 19 H HN 0.338 nan 8.280 nan 0.000 0.538 20 F N 0.872 120.910 119.950 0.146 0.000 2.557 20 F HA 0.345 4.875 4.527 0.005 0.000 0.316 20 F C -0.551 175.286 175.800 0.062 0.000 1.141 20 F CA -0.962 57.081 58.000 0.071 0.000 0.922 20 F CB 1.999 41.012 39.000 0.022 0.000 1.194 20 F HN 0.467 nan 8.300 nan 0.000 0.443 21 E N 2.070 122.382 120.200 0.187 0.000 2.275 21 E HA 0.667 5.019 4.350 0.002 0.000 0.270 21 E C -1.600 175.052 176.600 0.087 0.000 0.882 21 E CA -1.136 55.334 56.400 0.117 0.000 0.758 21 E CB 2.147 31.893 29.700 0.075 0.000 1.195 21 E HN 0.665 nan 8.360 nan 0.000 0.419 22 A N 3.962 126.824 122.820 0.070 0.000 2.454 22 A HA 0.375 4.696 4.320 0.002 0.000 0.260 22 A C -0.296 177.310 177.584 0.037 0.000 1.106 22 A CA -0.412 51.654 52.037 0.049 0.000 0.780 22 A CB 0.166 19.189 19.000 0.038 0.000 1.044 22 A HN 0.407 nan 8.150 nan 0.000 0.498 23 K N 2.437 122.856 120.400 0.031 0.000 2.752 23 K HA 0.294 4.615 4.320 0.002 0.000 0.199 23 K C 0.337 176.948 176.600 0.019 0.000 1.069 23 K CA 0.082 56.382 56.287 0.022 0.000 1.033 23 K CB 0.776 33.286 32.500 0.017 0.000 1.229 23 K HN 1.370 nan 8.250 nan 0.000 0.572 24 G N 3.068 111.879 108.800 0.018 0.000 2.142 24 G HA2 -0.277 3.684 3.960 0.002 0.000 0.255 24 G HA3 -0.277 3.684 3.960 0.002 0.000 0.255 24 G C 0.289 175.197 174.900 0.014 0.000 0.803 24 G CA 1.296 46.405 45.100 0.015 0.000 1.195 24 G HN 0.798 nan 8.290 nan 0.000 0.366 25 D N -1.885 118.524 120.400 0.015 0.000 1.616 25 D HA -0.137 4.504 4.640 0.002 0.000 0.233 25 D C 0.818 177.124 176.300 0.009 0.000 0.929 25 D CA 1.424 55.430 54.000 0.011 0.000 1.134 25 D CB -0.964 39.841 40.800 0.007 0.000 1.434 25 D HN 0.586 nan 8.370 nan 0.000 0.733 26 T N 0.447 115.010 114.554 0.014 0.000 2.945 26 T HA 0.608 4.959 4.350 0.002 0.000 0.286 26 T C -0.827 173.891 174.700 0.030 0.000 1.025 26 T CA -0.415 61.695 62.100 0.017 0.000 1.039 26 T CB 2.641 71.517 68.868 0.014 0.000 1.068 26 T HN 0.037 nan 8.240 nan 0.000 0.497 27 V N 2.536 122.474 119.914 0.040 0.000 2.577 27 V HA 0.713 4.834 4.120 0.002 0.000 0.303 27 V C -1.124 175.009 176.094 0.066 0.000 1.042 27 V CA -0.606 61.734 62.300 0.067 0.000 0.872 27 V CB 1.671 33.547 31.823 0.089 0.000 0.998 27 V HN 0.615 nan 8.190 nan 0.000 0.423 28 V N 7.037 126.989 119.914 0.065 0.000 2.364 28 V HA 0.435 4.556 4.120 0.002 0.000 0.272 28 V C 0.176 176.289 176.094 0.032 0.000 1.036 28 V CA -0.238 62.087 62.300 0.041 0.000 0.880 28 V CB 1.289 33.129 31.823 0.028 0.000 0.991 28 V HN 0.871 nan 8.190 nan 0.000 0.460 29 V N 6.277 126.191 119.914 -0.000 0.000 2.384 29 V HA 0.858 4.979 4.120 0.002 0.000 0.287 29 V C 0.130 176.172 176.094 -0.086 0.000 1.020 29 V CA 0.331 62.563 62.300 -0.113 0.000 0.850 29 V CB 1.870 33.617 31.823 -0.126 0.000 0.987 29 V HN 1.072 nan 8.190 nan 0.000 0.436 30 T N 2.992 117.472 114.554 -0.122 0.000 2.901 30 T HA 1.007 5.358 4.350 0.002 0.000 0.293 30 T C -0.078 174.584 174.700 -0.064 0.000 1.084 30 T CA -0.152 61.912 62.100 -0.060 0.000 1.008 30 T CB 1.753 70.614 68.868 -0.012 0.000 1.170 30 T HN 2.056 nan 8.240 nan 0.000 0.509 31 G N 0.438 109.215 108.800 -0.039 0.000 2.369 31 G HA2 0.466 4.427 3.960 0.002 0.000 0.293 31 G HA3 0.466 4.427 3.960 0.002 0.000 0.293 31 G C -0.896 173.956 174.900 -0.079 0.000 1.301 31 G CA -0.241 44.832 45.100 -0.045 0.000 0.913 31 G HN 1.768 nan 8.290 nan 0.000 0.540 32 S N -1.107 114.546 115.700 -0.078 0.000 2.568 32 S HA 0.882 5.354 4.470 0.002 0.000 0.293 32 S C -0.591 173.942 174.600 -0.112 0.000 1.089 32 S CA -0.842 57.304 58.200 -0.091 0.000 0.945 32 S CB 2.018 65.183 63.200 -0.058 0.000 1.077 32 S HN 1.026 nan 8.310 nan 0.000 0.485 33 I N 1.810 122.300 120.570 -0.133 0.000 2.619 33 I HA 0.561 4.732 4.170 0.002 0.000 0.292 33 I C -0.430 175.625 176.117 -0.104 0.000 1.100 33 I CA -0.635 60.584 61.300 -0.136 0.000 1.043 33 I CB 2.534 40.405 38.000 -0.215 0.000 1.239 33 I HN 0.968 nan 8.210 nan 0.000 0.420 34 T N -0.128 114.382 114.554 -0.073 0.000 2.865 34 T HA 0.720 5.072 4.350 0.002 0.000 0.294 34 T C 0.275 174.955 174.700 -0.033 0.000 1.119 34 T CA -0.350 61.720 62.100 -0.050 0.000 1.007 34 T CB 1.856 70.704 68.868 -0.033 0.000 1.225 34 T HN 1.270 nan 8.240 nan 0.000 0.515 35 G N 0.297 109.086 108.800 -0.018 0.000 2.417 35 G HA2 0.072 4.033 3.960 0.002 0.000 0.291 35 G HA3 0.072 4.033 3.960 0.002 0.000 0.291 35 G C -0.766 174.144 174.900 0.016 0.000 1.094 35 G CA 0.191 45.291 45.100 -0.001 0.000 1.146 35 G HN 1.018 nan 8.290 nan 0.000 0.519 36 L N -0.663 120.577 121.223 0.028 0.000 2.301 36 L HA 0.904 5.245 4.340 0.002 0.000 0.249 36 L C 0.424 177.353 176.870 0.098 0.000 1.069 36 L CA -0.587 54.308 54.840 0.092 0.000 0.865 36 L CB 1.913 44.001 42.059 0.048 0.000 1.467 36 L HN 0.128 nan 8.230 nan 0.000 0.419 37 T N 1.988 116.634 114.554 0.153 0.000 2.744 37 T HA 0.306 4.657 4.350 0.002 0.000 0.291 37 T C -0.884 173.879 174.700 0.105 0.000 0.957 37 T CA -0.535 61.603 62.100 0.064 0.000 1.002 37 T CB 0.289 69.142 68.868 -0.025 0.000 0.919 37 T HN 0.492 nan 8.240 nan 0.000 0.468 38 E N 2.693 122.933 120.200 0.067 0.000 2.608 38 E HA 0.342 4.693 4.350 0.002 0.000 0.259 38 E C 0.689 177.333 176.600 0.073 0.000 0.951 38 E CA -0.160 56.280 56.400 0.068 0.000 0.945 38 E CB 0.123 29.841 29.700 0.030 0.000 0.916 38 E HN 0.925 nan 8.360 nan 0.000 0.477 39 G N 2.870 111.730 108.800 0.100 0.000 2.343 39 G HA2 -0.080 3.881 3.960 0.002 0.000 0.562 39 G HA3 -0.080 3.881 3.960 0.002 0.000 0.562 39 G C -1.646 173.369 174.900 0.192 0.000 1.269 39 G CA -0.626 44.531 45.100 0.096 0.000 1.011 39 G HN 0.534 nan 8.290 nan 0.000 0.498 40 D N 0.999 121.501 120.400 0.170 0.000 2.304 40 D HA 0.585 5.226 4.640 0.002 0.000 0.250 40 D C 0.435 176.949 176.300 0.357 0.000 1.107 40 D CA 0.443 54.558 54.000 0.191 0.000 0.885 40 D CB 0.543 41.406 40.800 0.106 0.000 1.192 40 D HN 0.695 nan 8.370 nan 0.000 0.436 41 H N -1.228 117.851 119.070 0.014 0.000 2.851 41 H HA 0.617 5.170 4.556 -0.004 0.000 0.372 41 H C 0.326 175.699 175.328 0.075 0.000 1.158 41 H CA -1.924 54.152 56.048 0.048 0.000 1.159 41 H CB 1.035 30.832 29.762 0.058 0.000 1.757 41 H HN 0.414 nan 8.280 nan 0.000 0.546 42 G N 1.298 110.238 108.800 0.234 0.000 2.178 42 G HA2 0.117 4.078 3.960 0.002 0.000 0.244 42 G HA3 0.117 4.078 3.960 0.002 0.000 0.244 42 G C -1.030 173.887 174.900 0.027 0.000 1.213 42 G CA 0.162 45.313 45.100 0.085 0.000 0.912 42 G HN 0.563 nan 8.290 nan 0.000 0.474 43 F N 3.842 123.570 119.950 -0.370 0.000 2.659 43 F HA 0.490 5.022 4.527 0.008 0.000 0.342 43 F C -0.123 175.624 175.800 -0.089 0.000 1.168 43 F CA -0.887 56.992 58.000 -0.202 0.000 1.003 43 F CB 1.115 40.066 39.000 -0.082 0.000 1.267 43 F HN 0.637 nan 8.300 nan 0.000 0.463 44 H N 3.037 122.065 119.070 -0.070 0.000 2.946 44 H HA 0.653 5.211 4.556 0.004 0.000 0.365 44 H C -1.427 173.847 175.328 -0.090 0.000 1.197 44 H CA -1.524 54.431 56.048 -0.155 0.000 1.131 44 H CB 2.626 32.453 29.762 0.108 0.000 1.849 44 H HN 0.355 nan 8.280 nan 0.000 0.555 45 V N 2.001 121.901 119.914 -0.022 0.000 2.357 45 V HA 0.245 4.366 4.120 0.002 0.000 0.284 45 V C -0.708 175.367 176.094 -0.031 0.000 1.018 45 V CA -0.403 61.886 62.300 -0.018 0.000 0.841 45 V CB 0.743 32.489 31.823 -0.129 0.000 0.991 45 V HN 0.774 nan 8.190 nan 0.000 0.437 46 H N 5.206 124.318 119.070 0.069 0.000 2.604 46 H HA 0.214 4.771 4.556 0.001 0.000 0.306 46 H C 0.806 176.122 175.328 -0.021 0.000 1.075 46 H CA 0.107 56.226 56.048 0.118 0.000 1.357 46 H CB 1.891 31.753 29.762 0.167 0.000 1.426 46 H HN 0.844 nan 8.280 nan 0.000 0.470 47 Q N 2.861 122.600 119.800 -0.102 0.000 2.129 47 Q HA -0.238 4.103 4.340 0.002 0.000 0.218 47 Q C -0.272 175.362 176.000 -0.609 0.000 1.040 47 Q CA 1.898 57.461 55.803 -0.399 0.000 0.913 47 Q CB 0.062 28.375 28.738 -0.708 0.000 1.030 47 Q HN 0.423 nan 8.270 nan 0.000 0.419 48 F N -2.291 117.729 119.950 0.118 0.000 2.470 48 F HA 0.424 4.953 4.527 0.002 0.000 0.329 48 F C 1.139 176.967 175.800 0.047 0.000 1.072 48 F CA -0.463 57.579 58.000 0.069 0.000 0.989 48 F CB 1.254 40.289 39.000 0.058 0.000 1.193 48 F HN -0.099 nan 8.300 nan 0.000 0.481 49 G N -0.029 108.904 108.800 0.223 0.000 3.440 49 G HA2 0.011 3.972 3.960 0.002 0.000 0.263 49 G HA3 0.011 3.972 3.960 0.002 0.000 0.263 49 G C -0.621 174.340 174.900 0.103 0.000 1.236 49 G CA -0.086 45.081 45.100 0.112 0.000 0.927 49 G HN 0.490 nan 8.290 nan 0.000 0.530 50 D N 0.473 120.956 120.400 0.138 0.000 2.313 50 D HA 0.120 4.761 4.640 0.002 0.000 0.239 50 D C 0.206 176.540 176.300 0.058 0.000 1.142 50 D CA -0.462 53.583 54.000 0.076 0.000 0.847 50 D CB 0.849 41.677 40.800 0.046 0.000 1.082 50 D HN -0.014 nan 8.370 nan 0.000 0.480 51 N N 1.889 120.609 118.700 0.033 0.000 2.328 51 N HA -0.019 4.723 4.740 0.002 0.000 0.247 51 N C 1.177 176.694 175.510 0.012 0.000 1.165 51 N CA 0.106 53.169 53.050 0.023 0.000 0.873 51 N CB 0.343 38.842 38.487 0.019 0.000 1.125 51 N HN 0.469 nan 8.380 nan 0.000 0.513 52 T N -2.944 111.615 114.554 0.008 0.000 3.014 52 T HA -0.004 4.347 4.350 0.002 0.000 0.263 52 T C 1.054 175.755 174.700 0.000 0.000 1.078 52 T CA 0.803 62.902 62.100 -0.001 0.000 1.135 52 T CB 0.054 68.915 68.868 -0.011 0.000 0.895 52 T HN 0.127 nan 8.240 nan 0.000 0.480 53 Q N 0.791 120.593 119.800 0.004 0.000 2.263 53 Q HA 0.444 4.785 4.340 0.002 0.000 0.337 53 Q C 0.900 176.906 176.000 0.011 0.000 0.906 53 Q CA 0.023 55.830 55.803 0.007 0.000 1.124 53 Q CB -0.164 28.579 28.738 0.007 0.000 1.255 53 Q HN 0.731 nan 8.270 nan 0.000 0.435 54 G N 0.251 109.057 108.800 0.010 0.000 2.566 54 G HA2 -0.373 3.588 3.960 0.002 0.000 0.280 54 G HA3 -0.373 3.588 3.960 0.002 0.000 0.280 54 G C 0.594 175.500 174.900 0.010 0.000 1.225 54 G CA 0.031 45.136 45.100 0.008 0.000 0.966 54 G HN 0.481 nan 8.290 nan 0.000 0.560 55 c N 1.349 119.948 118.600 -0.002 0.000 2.511 55 c HA 0.250 4.821 4.570 0.002 0.000 0.277 55 c C 2.787 176.872 174.090 -0.007 0.000 1.451 55 c CA 1.519 57.837 56.329 -0.018 0.000 1.735 55 c CB -1.922 40.555 42.510 -0.055 0.000 1.704 55 c HN 0.787 nan 8.230 nan 0.000 0.571 56 T N 0.282 114.846 114.554 0.017 0.000 2.976 56 T HA -0.082 4.269 4.350 0.002 0.000 0.257 56 T C 1.867 176.607 174.700 0.067 0.000 1.051 56 T CA 1.368 63.490 62.100 0.038 0.000 1.141 56 T CB -0.342 68.546 68.868 0.034 0.000 0.881 56 T HN 0.667 nan 8.240 nan 0.000 0.461 57 S N 2.091 117.827 115.700 0.060 0.000 2.547 57 S HA 0.177 4.648 4.470 0.002 0.000 0.235 57 S C 2.249 176.945 174.600 0.160 0.000 0.980 57 S CA 0.465 58.706 58.200 0.067 0.000 0.941 57 S CB -0.547 62.669 63.200 0.026 0.000 0.763 57 S HN 0.539 nan 8.310 nan 0.000 0.532 58 A N 1.973 124.914 122.820 0.201 0.000 1.898 58 A HA 0.437 4.759 4.320 0.002 0.000 0.216 58 A C 1.771 179.636 177.584 0.468 0.000 1.181 58 A CA 1.112 53.331 52.037 0.304 0.000 0.620 58 A CB -1.408 17.697 19.000 0.174 0.000 0.819 58 A HN 1.421 nan 8.150 nan 0.000 0.442 59 G N -1.142 107.893 108.800 0.391 0.000 2.553 59 G HA2 -0.162 3.799 3.960 0.002 0.000 0.242 59 G HA3 -0.162 3.799 3.960 0.002 0.000 0.242 59 G C -2.527 172.616 174.900 0.404 0.000 1.277 59 G CA -0.133 45.194 45.100 0.378 0.000 0.910 59 G HN 0.608 nan 8.290 nan 0.000 0.576 60 P HA 0.217 nan 4.420 nan 0.000 0.274 60 P C -0.056 177.148 177.300 -0.161 0.000 1.260 60 P CA -0.162 62.944 63.100 0.011 0.000 0.793 60 P CB 0.076 31.752 31.700 -0.039 0.000 1.048 61 H N -0.657 118.126 119.070 -0.477 0.000 3.034 61 H HA -0.006 4.551 4.556 0.002 0.000 0.324 61 H C 0.072 175.147 175.328 -0.421 0.000 1.015 61 H CA -0.536 55.171 56.048 -0.569 0.000 1.429 61 H CB -0.170 29.271 29.762 -0.536 0.000 1.429 61 H HN 0.324 nan 8.280 nan 0.000 0.585 62 F N 4.248 124.013 119.950 -0.308 0.000 2.519 62 F HA 0.020 4.548 4.527 0.001 0.000 0.375 62 F C 0.008 175.652 175.800 -0.259 0.000 1.084 62 F CA -0.362 57.476 58.000 -0.271 0.000 1.147 62 F CB 0.082 38.953 39.000 -0.215 0.000 1.088 62 F HN 0.447 nan 8.300 nan 0.000 0.555 63 N N 8.359 126.701 118.700 -0.596 0.000 2.765 63 N HA 0.265 5.006 4.740 0.002 0.000 0.277 63 N C -1.962 173.284 175.510 -0.440 0.000 1.750 63 N CA -1.659 51.124 53.050 -0.446 0.000 0.827 63 N CB 0.694 38.977 38.487 -0.341 0.000 1.200 63 N HN 0.362 nan 8.380 nan 0.000 0.494 64 P HA -0.050 nan 4.420 nan 0.000 0.228 64 P C 0.106 177.305 177.300 -0.168 0.000 1.151 64 P CA 0.596 63.432 63.100 -0.439 0.000 0.770 64 P CB 0.652 31.997 31.700 -0.592 0.000 0.786 65 L N 0.383 121.568 121.223 -0.063 0.000 2.556 65 L HA 0.225 4.566 4.340 0.002 0.000 0.245 65 L C 1.218 178.083 176.870 -0.008 0.000 1.174 65 L CA -0.427 54.424 54.840 0.018 0.000 1.117 65 L CB -0.250 41.857 42.059 0.079 0.000 1.409 65 L HN -0.195 nan 8.230 nan 0.000 0.411 66 S N 0.871 116.554 115.700 -0.029 0.000 3.186 66 S HA -0.202 4.269 4.470 0.002 0.000 0.297 66 S C 0.989 175.607 174.600 0.029 0.000 0.538 66 S CA 1.071 59.264 58.200 -0.011 0.000 1.302 66 S CB -0.794 62.399 63.200 -0.011 0.000 0.694 66 S HN 0.485 nan 8.310 nan 0.000 0.311 67 K N 0.637 121.076 120.400 0.064 0.000 2.520 67 K HA 0.354 4.675 4.320 0.002 0.000 0.256 67 K C 0.621 177.281 176.600 0.100 0.000 1.033 67 K CA -0.892 55.440 56.287 0.075 0.000 1.007 67 K CB 0.387 32.921 32.500 0.057 0.000 1.330 67 K HN 0.206 nan 8.250 nan 0.000 0.507 68 K N 0.505 120.894 120.400 -0.017 0.000 2.419 68 K HA 0.206 4.527 4.320 0.002 0.000 0.246 68 K C -0.402 175.953 176.600 -0.409 0.000 1.037 68 K CA -0.666 55.521 56.287 -0.166 0.000 0.982 68 K CB 0.447 32.886 32.500 -0.102 0.000 1.283 68 K HN 0.541 nan 8.250 nan 0.000 0.500 69 H N -1.354 117.377 119.070 -0.564 0.000 2.502 69 H HA 0.425 4.981 4.556 0.001 0.000 0.327 69 H C -0.339 174.877 175.328 -0.186 0.000 1.099 69 H CA 0.282 56.026 56.048 -0.507 0.000 1.323 69 H CB 1.215 30.701 29.762 -0.460 0.000 1.450 69 H HN 0.775 nan 8.280 nan 0.000 0.502 70 G N 1.991 110.351 108.800 -0.734 0.000 2.846 70 G HA2 0.481 4.442 3.960 0.002 0.000 0.299 70 G HA3 0.481 4.442 3.960 0.002 0.000 0.299 70 G C -0.484 174.179 174.900 -0.395 0.000 1.242 70 G CA -0.476 44.387 45.100 -0.395 0.000 0.800 70 G HN 0.882 nan 8.290 nan 0.000 0.538 71 G N -0.910 107.803 108.800 -0.146 0.000 2.511 71 G HA2 0.563 4.524 3.960 0.002 0.000 0.316 71 G HA3 0.563 4.524 3.960 0.002 0.000 0.316 71 G C -1.262 173.610 174.900 -0.048 0.000 1.210 71 G CA -0.949 44.117 45.100 -0.055 0.000 0.969 71 G HN 0.289 nan 8.290 nan 0.000 0.492 72 P HA -0.121 nan 4.420 nan 0.000 0.217 72 P C 1.445 178.738 177.300 -0.012 0.000 1.151 72 P CA 1.225 64.325 63.100 -0.000 0.000 0.849 72 P CB 0.294 32.008 31.700 0.024 0.000 0.787 73 K N -0.619 119.775 120.400 -0.010 0.000 2.167 73 K HA 0.010 4.331 4.320 0.002 0.000 0.203 73 K C 0.511 177.099 176.600 -0.020 0.000 1.052 73 K CA 0.618 56.898 56.287 -0.011 0.000 0.956 73 K CB -0.769 31.730 32.500 -0.002 0.000 0.735 73 K HN 0.238 nan 8.250 nan 0.000 0.451 74 D N 0.360 120.741 120.400 -0.030 0.000 2.344 74 D HA -0.013 4.629 4.640 0.002 0.000 0.244 74 D C 0.860 177.138 176.300 -0.036 0.000 1.134 74 D CA -0.109 53.872 54.000 -0.033 0.000 0.930 74 D CB 0.965 41.741 40.800 -0.040 0.000 1.175 74 D HN -0.013 nan 8.370 nan 0.000 0.437 75 E N 0.029 120.211 120.200 -0.030 0.000 2.152 75 E HA -0.152 4.199 4.350 0.002 0.000 0.192 75 E C -0.061 176.519 176.600 -0.033 0.000 0.983 75 E CA 0.587 56.969 56.400 -0.030 0.000 0.818 75 E CB 0.330 30.015 29.700 -0.024 0.000 0.758 75 E HN 0.290 nan 8.360 nan 0.000 0.467 76 E N 1.247 121.426 120.200 -0.035 0.000 1.924 76 E HA 0.089 4.440 4.350 0.002 0.000 0.261 76 E C -0.696 175.862 176.600 -0.070 0.000 1.088 76 E CA -0.158 56.218 56.400 -0.041 0.000 0.909 76 E CB -0.019 29.658 29.700 -0.038 0.000 1.112 76 E HN -0.004 nan 8.360 nan 0.000 0.425 77 R N 3.008 123.474 120.500 -0.057 0.000 2.710 77 R HA 0.237 4.579 4.340 0.002 0.000 0.270 77 R C -1.270 175.051 176.300 0.034 0.000 1.021 77 R CA -0.603 55.456 56.100 -0.069 0.000 0.889 77 R CB 0.996 31.253 30.300 -0.072 0.000 1.243 77 R HN 0.545 nan 8.270 nan 0.000 0.464 78 H N 2.016 121.028 119.070 -0.097 0.000 2.604 78 H HA 0.125 4.682 4.556 0.002 0.000 0.306 78 H C 1.432 176.743 175.328 -0.028 0.000 1.075 78 H CA -0.451 55.568 56.048 -0.048 0.000 1.357 78 H CB 1.731 31.476 29.762 -0.028 0.000 1.426 78 H HN 0.367 nan 8.280 nan 0.000 0.470 79 V N 4.003 123.963 119.914 0.075 0.000 2.311 79 V HA -0.323 3.798 4.120 0.002 0.000 0.256 79 V C 2.317 178.486 176.094 0.124 0.000 1.077 79 V CA 2.329 64.713 62.300 0.139 0.000 1.067 79 V CB -0.608 31.423 31.823 0.347 0.000 0.659 79 V HN 1.018 nan 8.190 nan 0.000 0.451 80 G N 0.897 109.760 108.800 0.104 0.000 2.916 80 G HA2 -0.007 3.954 3.960 0.002 0.000 0.205 80 G HA3 -0.007 3.954 3.960 0.002 0.000 0.205 80 G C 0.013 174.816 174.900 -0.160 0.000 1.163 80 G CA 0.606 45.678 45.100 -0.048 0.000 0.821 80 G HN 0.764 nan 8.290 nan 0.000 0.515 81 D N -0.897 119.458 120.400 -0.075 0.000 2.696 81 D HA 0.307 4.949 4.640 0.002 0.000 0.251 81 D C 0.250 176.552 176.300 0.003 0.000 1.188 81 D CA -0.972 52.994 54.000 -0.056 0.000 0.876 81 D CB 1.399 42.106 40.800 -0.155 0.000 1.334 81 D HN -0.186 nan 8.370 nan 0.000 0.540 82 L N 1.917 123.172 121.223 0.053 0.000 2.640 82 L HA 0.445 4.786 4.340 0.002 0.000 0.230 82 L C 1.714 178.682 176.870 0.164 0.000 1.123 82 L CA 0.933 55.819 54.840 0.077 0.000 0.900 82 L CB -0.755 41.297 42.059 -0.011 0.000 1.146 82 L HN 0.943 nan 8.230 nan 0.000 0.484 83 G N 0.300 109.214 108.800 0.191 0.000 2.543 83 G HA2 -0.284 3.677 3.960 0.002 0.000 0.286 83 G HA3 -0.284 3.677 3.960 0.002 0.000 0.286 83 G C 0.273 175.304 174.900 0.218 0.000 1.153 83 G CA -0.058 45.164 45.100 0.203 0.000 0.968 83 G HN 0.293 nan 8.290 nan 0.000 0.544 84 N N -0.110 118.692 118.700 0.169 0.000 2.284 84 N HA 0.536 5.277 4.740 0.002 0.000 0.300 84 N C -0.546 174.992 175.510 0.046 0.000 1.047 84 N CA -0.386 52.742 53.050 0.129 0.000 0.821 84 N CB 2.566 41.121 38.487 0.113 0.000 1.337 84 N HN 0.434 nan 8.380 nan 0.000 0.482 85 V N 1.341 121.215 119.914 -0.067 0.000 2.743 85 V HA 0.350 4.471 4.120 0.002 0.000 0.301 85 V C 0.379 176.382 176.094 -0.153 0.000 1.057 85 V CA -0.051 62.108 62.300 -0.235 0.000 1.006 85 V CB 1.773 33.231 31.823 -0.608 0.000 1.024 85 V HN 0.612 nan 8.190 nan 0.000 0.473 86 T N 3.760 118.239 114.554 -0.126 0.000 2.779 86 T HA 0.689 5.040 4.350 0.002 0.000 0.280 86 T C -0.143 174.511 174.700 -0.077 0.000 0.987 86 T CA -0.229 61.837 62.100 -0.056 0.000 0.966 86 T CB 1.440 70.296 68.868 -0.019 0.000 0.933 86 T HN 0.914 nan 8.240 nan 0.000 0.442 87 A N 2.856 125.657 122.820 -0.032 0.000 2.325 87 A HA 0.824 5.145 4.320 0.002 0.000 0.333 87 A C -0.501 177.085 177.584 0.003 0.000 1.155 87 A CA -0.489 51.530 52.037 -0.030 0.000 0.814 87 A CB 1.044 20.040 19.000 -0.008 0.000 1.206 87 A HN 0.771 nan 8.150 nan 0.000 0.482 88 D N -0.536 119.858 120.400 -0.010 0.000 2.615 88 D HA 0.613 5.254 4.640 0.002 0.000 0.267 88 D C -1.031 175.264 176.300 -0.008 0.000 1.236 88 D CA -0.319 53.678 54.000 -0.004 0.000 0.839 88 D CB 1.370 42.167 40.800 -0.004 0.000 1.380 88 D HN 0.507 nan 8.370 nan 0.000 0.433 89 K N 0.605 121.002 120.400 -0.005 0.000 2.409 89 K HA 0.726 5.047 4.320 0.002 0.000 0.252 89 K C -0.490 176.106 176.600 -0.006 0.000 1.036 89 K CA -0.577 55.706 56.287 -0.006 0.000 0.871 89 K CB 1.492 33.992 32.500 0.001 0.000 1.374 89 K HN 0.432 nan 8.250 nan 0.000 0.459 90 N N -2.389 116.307 118.700 -0.006 0.000 2.539 90 N HA 0.317 5.059 4.740 0.002 0.000 0.338 90 N C -1.105 174.404 175.510 -0.001 0.000 1.221 90 N CA -0.208 52.839 53.050 -0.005 0.000 1.735 90 N CB 0.871 39.352 38.487 -0.010 0.000 0.715 90 N HN 0.788 nan 8.380 nan 0.000 1.554 91 G N 1.690 110.486 108.800 -0.006 0.000 4.024 91 G HA2 0.353 4.315 3.960 0.002 0.000 0.237 91 G HA3 0.353 4.315 3.960 0.002 0.000 0.237 91 G C -1.811 173.076 174.900 -0.020 0.000 3.869 91 G CA 0.081 45.183 45.100 0.004 0.000 0.560 91 G HN 0.373 nan 8.290 nan 0.000 0.230 92 V N -0.267 119.628 119.914 -0.031 0.000 3.001 92 V HA 1.045 5.166 4.120 0.002 0.000 0.314 92 V C -0.194 175.855 176.094 -0.074 0.000 1.099 92 V CA 0.412 62.678 62.300 -0.057 0.000 0.989 92 V CB 2.027 33.824 31.823 -0.043 0.000 1.040 92 V HN 2.192 nan 8.190 nan 0.000 0.434 93 A N 3.427 126.184 122.820 -0.106 0.000 2.343 93 A HA 0.432 4.753 4.320 0.002 0.000 0.296 93 A C -0.217 177.273 177.584 -0.157 0.000 1.020 93 A CA -0.339 51.627 52.037 -0.117 0.000 0.579 93 A CB -0.090 18.847 19.000 -0.106 0.000 1.441 93 A HN 1.780 nan 8.150 nan 0.000 0.552 94 I N 0.447 120.932 120.570 -0.143 0.000 3.355 94 I HA -0.145 4.026 4.170 0.002 0.000 0.214 94 I C -0.209 175.811 176.117 -0.162 0.000 0.944 94 I CA 0.419 61.642 61.300 -0.127 0.000 2.707 94 I CB -1.814 36.125 38.000 -0.102 0.000 1.187 94 I HN 0.287 nan 8.210 nan 0.000 0.751 95 V N 4.022 123.843 119.914 -0.155 0.000 2.311 95 V HA 0.387 4.508 4.120 0.002 0.000 0.275 95 V C 0.042 176.090 176.094 -0.077 0.000 1.022 95 V CA -0.329 61.873 62.300 -0.164 0.000 0.830 95 V CB 1.623 33.300 31.823 -0.243 0.000 1.012 95 V HN 0.577 nan 8.190 nan 0.000 0.452 96 D N 6.178 126.550 120.400 -0.046 0.000 2.763 96 D HA 0.519 5.161 4.640 0.002 0.000 0.235 96 D C -1.042 175.262 176.300 0.006 0.000 1.334 96 D CA -0.297 53.692 54.000 -0.019 0.000 0.950 96 D CB 2.098 42.884 40.800 -0.023 0.000 1.433 96 D HN 0.626 nan 8.370 nan 0.000 0.580 97 I N 0.162 120.745 120.570 0.022 0.000 2.841 97 I HA 0.651 4.822 4.170 0.002 0.000 0.298 97 I C -2.051 174.086 176.117 0.033 0.000 1.304 97 I CA -0.765 60.559 61.300 0.041 0.000 1.019 97 I CB 2.330 40.380 38.000 0.082 0.000 1.282 97 I HN 0.127 nan 8.210 nan 0.000 0.432 98 V N 4.768 124.700 119.914 0.030 0.000 2.443 98 V HA 0.488 4.609 4.120 0.002 0.000 0.293 98 V C -0.900 175.209 176.094 0.025 0.000 1.021 98 V CA -0.332 61.984 62.300 0.026 0.000 0.848 98 V CB 1.430 33.264 31.823 0.018 0.000 0.998 98 V HN 0.711 nan 8.190 nan 0.000 0.424 99 D N 6.556 126.972 120.400 0.028 0.000 2.391 99 D HA 0.423 5.065 4.640 0.002 0.000 0.245 99 D C -1.861 174.443 176.300 0.007 0.000 1.069 99 D CA -1.537 52.474 54.000 0.018 0.000 0.831 99 D CB 3.582 44.398 40.800 0.027 0.000 1.204 99 D HN 0.255 nan 8.370 nan 0.000 0.503 100 P HA -0.030 nan 4.420 nan 0.000 0.230 100 P C 1.480 178.756 177.300 -0.040 0.000 1.168 100 P CA -0.103 62.986 63.100 -0.019 0.000 0.793 100 P CB 1.009 32.697 31.700 -0.019 0.000 0.851 101 L N 0.717 121.912 121.223 -0.046 0.000 2.022 101 L HA 0.117 4.458 4.340 0.002 0.000 0.204 101 L C 1.684 178.517 176.870 -0.062 0.000 1.076 101 L CA 0.898 55.691 54.840 -0.078 0.000 0.749 101 L CB -1.359 40.662 42.059 -0.063 0.000 0.903 101 L HN -0.093 nan 8.230 nan 0.000 0.439 102 I N -2.595 117.967 120.570 -0.012 0.000 3.327 102 I HA 0.341 4.512 4.170 0.002 0.000 0.280 102 I C 0.624 176.750 176.117 0.014 0.000 1.207 102 I CA 0.254 61.561 61.300 0.012 0.000 1.280 102 I CB 0.851 38.845 38.000 -0.010 0.000 1.417 102 I HN 0.299 nan 8.210 nan 0.000 0.639 103 S N 2.051 117.755 115.700 0.007 0.000 2.862 103 S HA 0.563 5.034 4.470 0.002 0.000 0.300 103 S C -1.360 173.216 174.600 -0.040 0.000 1.240 103 S CA -0.382 57.825 58.200 0.012 0.000 1.025 103 S CB 1.119 64.353 63.200 0.058 0.000 1.340 103 S HN 1.219 nan 8.310 nan 0.000 0.544 104 L N 2.299 123.510 121.223 -0.019 0.000 2.572 104 L HA 0.522 4.863 4.340 0.002 0.000 0.249 104 L C -0.786 176.077 176.870 -0.011 0.000 1.114 104 L CA 0.619 55.427 54.840 -0.053 0.000 0.933 104 L CB 0.504 42.522 42.059 -0.069 0.000 1.131 104 L HN 1.014 nan 8.230 nan 0.000 0.507 105 S N 0.707 116.411 115.700 0.007 0.000 2.775 105 S HA 0.547 5.018 4.470 0.002 0.000 0.227 105 S C 0.501 175.119 174.600 0.031 0.000 0.845 105 S CA 0.600 58.815 58.200 0.025 0.000 1.407 105 S CB 0.055 63.286 63.200 0.053 0.000 1.259 105 S HN 2.209 nan 8.310 nan 0.000 0.612 106 G N 1.872 110.682 108.800 0.016 0.000 2.587 106 G HA2 0.006 3.967 3.960 0.002 0.000 0.212 106 G HA3 0.006 3.967 3.960 0.002 0.000 0.212 106 G C -0.640 174.275 174.900 0.024 0.000 1.327 106 G CA -0.237 44.867 45.100 0.007 0.000 0.898 106 G HN 0.557 nan 8.290 nan 0.000 0.551 107 E N 0.243 120.420 120.200 -0.038 0.000 0.794 107 E HA -0.052 4.299 4.350 0.002 0.000 0.205 107 E C 0.336 176.766 176.600 -0.282 0.000 0.535 107 E CA 2.263 58.547 56.400 -0.194 0.000 0.544 107 E CB -1.301 28.248 29.700 -0.251 0.000 1.012 107 E HN 1.134 nan 8.360 nan 0.000 0.248 108 Y N -3.181 117.274 120.300 0.258 0.000 4.581 108 Y HA -0.180 4.371 4.550 0.002 0.000 0.315 108 Y C 0.692 176.601 175.900 0.014 0.000 0.755 108 Y CA 0.340 58.630 58.100 0.317 0.000 1.427 108 Y CB -1.474 37.109 38.460 0.205 0.000 0.696 108 Y HN 0.203 nan 8.280 nan 0.000 0.418 109 S N 1.545 117.275 115.700 0.049 0.000 2.528 109 S HA 0.432 4.904 4.470 0.002 0.000 0.277 109 S C 0.700 175.111 174.600 -0.315 0.000 1.297 109 S CA -0.384 57.759 58.200 -0.095 0.000 1.052 109 S CB 0.336 63.498 63.200 -0.063 0.000 0.917 109 S HN 0.349 nan 8.310 nan 0.000 0.492 110 I N 5.906 126.258 120.570 -0.363 0.000 3.862 110 I HA 0.304 4.476 4.170 0.002 0.000 0.328 110 I C 0.064 175.935 176.117 -0.410 0.000 1.474 110 I CA 0.086 61.082 61.300 -0.507 0.000 1.215 110 I CB -0.236 37.508 38.000 -0.426 0.000 1.183 110 I HN 0.633 nan 8.210 nan 0.000 0.413 111 I N -1.029 119.358 120.570 -0.305 0.000 2.433 111 I HA 0.585 4.756 4.170 0.002 0.000 0.292 111 I C 0.705 176.722 176.117 -0.167 0.000 1.001 111 I CA -0.105 61.047 61.300 -0.246 0.000 1.119 111 I CB 1.495 39.364 38.000 -0.217 0.000 1.289 111 I HN 0.276 nan 8.210 nan 0.000 0.438 112 G N 5.453 114.169 108.800 -0.139 0.000 2.144 112 G HA2 -0.196 3.765 3.960 0.002 0.000 0.218 112 G HA3 -0.196 3.765 3.960 0.002 0.000 0.218 112 G C 0.092 174.953 174.900 -0.065 0.000 0.988 112 G CA -0.219 44.839 45.100 -0.070 0.000 0.659 112 G HN 0.709 nan 8.290 nan 0.000 0.522 113 R N -0.247 120.169 120.500 -0.140 0.000 2.782 113 R HA 0.719 5.061 4.340 0.002 0.000 0.258 113 R C -0.238 176.009 176.300 -0.089 0.000 1.055 113 R CA -0.226 55.792 56.100 -0.136 0.000 1.065 113 R CB 1.022 31.158 30.300 -0.273 0.000 1.172 113 R HN 0.136 nan 8.270 nan 0.000 0.510 114 T N 1.516 116.059 114.554 -0.019 0.000 2.824 114 T HA 0.343 4.694 4.350 0.002 0.000 0.280 114 T C -0.270 174.457 174.700 0.046 0.000 0.995 114 T CA -0.627 61.489 62.100 0.027 0.000 1.009 114 T CB 1.105 70.017 68.868 0.072 0.000 0.955 114 T HN 0.130 nan 8.240 nan 0.000 0.452 115 M N 3.711 123.334 119.600 0.037 0.000 2.080 115 M HA 0.447 4.928 4.480 0.002 0.000 0.350 115 M C -0.648 175.684 176.300 0.055 0.000 1.173 115 M CA -0.555 54.773 55.300 0.047 0.000 1.052 115 M CB 0.953 33.627 32.600 0.124 0.000 1.577 115 M HN 0.501 nan 8.290 nan 0.000 0.455 116 V N 5.718 125.669 119.914 0.061 0.000 2.823 116 V HA 0.711 4.832 4.120 0.002 0.000 0.312 116 V C -1.701 174.416 176.094 0.038 0.000 1.072 116 V CA -0.631 61.652 62.300 -0.029 0.000 0.937 116 V CB 2.519 34.184 31.823 -0.263 0.000 1.013 116 V HN 0.580 nan 8.190 nan 0.000 0.430 117 V N 6.705 126.605 119.914 -0.023 0.000 2.443 117 V HA 0.614 4.735 4.120 0.002 0.000 0.293 117 V C -0.439 175.584 176.094 -0.118 0.000 1.021 117 V CA -0.337 61.993 62.300 0.050 0.000 0.848 117 V CB 1.252 33.125 31.823 0.083 0.000 0.998 117 V HN 1.038 nan 8.190 nan 0.000 0.424 118 H N 3.837 122.979 119.070 0.119 0.000 2.495 118 H HA 0.312 4.869 4.556 0.000 0.000 0.350 118 H C 0.265 175.712 175.328 0.198 0.000 1.202 118 H CA -0.297 55.834 56.048 0.138 0.000 1.322 118 H CB 1.869 31.718 29.762 0.146 0.000 1.544 118 H HN 0.724 nan 8.280 nan 0.000 0.565 119 E N 1.111 121.469 120.200 0.263 0.000 2.359 119 E HA 0.067 4.418 4.350 0.002 0.000 0.187 119 E C -0.700 175.923 176.600 0.039 0.000 1.081 119 E CA 0.198 56.684 56.400 0.143 0.000 0.929 119 E CB 0.125 29.878 29.700 0.088 0.000 1.086 119 E HN 0.405 nan 8.360 nan 0.000 0.462 120 K N 0.144 120.595 120.400 0.085 0.000 2.642 120 K HA 0.320 4.642 4.320 0.002 0.000 0.290 120 K C -2.959 173.700 176.600 0.098 0.000 1.006 120 K CA -1.823 54.471 56.287 0.012 0.000 0.869 120 K CB 2.011 34.523 32.500 0.020 0.000 1.499 120 K HN -0.145 nan 8.250 nan 0.000 0.403 121 P HA 0.095 nan 4.420 nan 0.000 0.282 121 P C -1.203 176.159 177.300 0.103 0.000 1.249 121 P CA -0.265 62.901 63.100 0.110 0.000 0.806 121 P CB 0.551 32.299 31.700 0.079 0.000 0.984 122 D N 1.378 121.864 120.400 0.144 0.000 2.351 122 D HA 0.011 4.652 4.640 0.002 0.000 0.251 122 D C 0.411 176.803 176.300 0.154 0.000 1.137 122 D CA 0.181 54.294 54.000 0.189 0.000 0.879 122 D CB 0.448 41.438 40.800 0.317 0.000 1.181 122 D HN 0.197 nan 8.370 nan 0.000 0.448 123 D N 3.212 123.692 120.400 0.133 0.000 2.371 123 D HA 0.017 4.658 4.640 0.002 0.000 0.221 123 D C 1.236 177.617 176.300 0.136 0.000 0.986 123 D CA 0.139 54.201 54.000 0.104 0.000 0.899 123 D CB -0.276 40.570 40.800 0.077 0.000 0.902 123 D HN 0.573 nan 8.370 nan 0.000 0.530 124 L N -2.165 119.188 121.223 0.216 0.000 6.859 124 L HA -0.253 4.088 4.340 0.002 0.000 0.060 124 L C 0.674 177.615 176.870 0.118 0.000 1.442 124 L CA 1.428 56.384 54.840 0.194 0.000 1.727 124 L CB -1.444 40.692 42.059 0.129 0.000 2.650 124 L HN 0.066 nan 8.230 nan 0.000 1.052 125 G N 1.001 109.816 108.800 0.026 0.000 2.391 125 G HA2 0.637 4.598 3.960 0.002 0.000 0.305 125 G HA3 0.637 4.598 3.960 0.002 0.000 0.305 125 G C -0.079 174.833 174.900 0.019 0.000 1.072 125 G CA 0.218 45.316 45.100 -0.003 0.000 1.016 125 G HN 0.870 nan 8.290 nan 0.000 0.418 126 R N 0.817 121.335 120.500 0.029 0.000 4.178 126 R HA 0.022 4.364 4.340 0.002 0.000 0.231 126 R C 1.384 177.707 176.300 0.037 0.000 0.812 126 R CA 0.024 56.140 56.100 0.027 0.000 0.679 126 R CB -1.206 29.111 30.300 0.028 0.000 1.783 126 R HN 1.752 nan 8.270 nan 0.000 0.406 127 G N 0.453 109.270 108.800 0.029 0.000 2.690 127 G HA2 -0.370 3.592 3.960 0.002 0.000 0.362 127 G HA3 -0.370 3.592 3.960 0.002 0.000 0.362 127 G C 0.883 175.793 174.900 0.017 0.000 1.132 127 G CA 2.444 47.559 45.100 0.024 0.000 0.922 127 G HN 1.201 nan 8.290 nan 0.000 0.595 128 G N 0.605 109.413 108.800 0.014 0.000 2.332 128 G HA2 0.232 4.193 3.960 0.002 0.000 0.610 128 G HA3 0.232 4.193 3.960 0.002 0.000 0.610 128 G C 0.685 175.584 174.900 -0.001 0.000 1.260 128 G CA 1.527 46.629 45.100 0.003 0.000 1.312 128 G HN 1.484 nan 8.290 nan 0.000 0.738 129 N N -2.009 116.687 118.700 -0.007 0.000 2.605 129 N HA 0.162 4.904 4.740 0.002 0.000 0.277 129 N C 1.399 176.899 175.510 -0.016 0.000 1.355 129 N CA 0.245 53.290 53.050 -0.010 0.000 0.849 129 N CB 0.226 38.707 38.487 -0.010 0.000 1.111 129 N HN 0.393 nan 8.380 nan 0.000 0.441 130 E N -0.013 120.176 120.200 -0.018 0.000 2.005 130 E HA -0.072 4.279 4.350 0.002 0.000 0.191 130 E C 1.366 177.944 176.600 -0.038 0.000 0.987 130 E CA 0.904 57.290 56.400 -0.023 0.000 0.814 130 E CB -0.412 29.277 29.700 -0.018 0.000 0.772 130 E HN 0.491 nan 8.360 nan 0.000 0.453 131 E N 0.862 121.036 120.200 -0.044 0.000 2.533 131 E HA -0.084 4.267 4.350 0.002 0.000 0.203 131 E C 1.600 178.140 176.600 -0.101 0.000 1.101 131 E CA 0.202 56.561 56.400 -0.068 0.000 0.894 131 E CB -0.173 29.491 29.700 -0.061 0.000 0.843 131 E HN 0.072 nan 8.360 nan 0.000 0.552 132 S N -0.177 115.478 115.700 -0.075 0.000 2.339 132 S HA -0.048 4.423 4.470 0.002 0.000 0.213 132 S C 1.271 175.812 174.600 -0.098 0.000 1.033 132 S CA 0.561 58.713 58.200 -0.081 0.000 0.950 132 S CB -0.068 63.115 63.200 -0.028 0.000 0.893 132 S HN 0.121 nan 8.310 nan 0.000 0.492 133 T N 3.521 118.047 114.554 -0.046 0.000 4.653 133 T HA 0.150 4.501 4.350 0.002 0.000 0.236 133 T C -0.347 174.314 174.700 -0.065 0.000 0.740 133 T CA 0.475 62.557 62.100 -0.029 0.000 1.250 133 T CB -0.979 67.874 68.868 -0.024 0.000 1.403 133 T HN 0.363 nan 8.240 nan 0.000 0.813 134 K N 0.831 121.169 120.400 -0.103 0.000 2.200 134 K HA -0.091 4.230 4.320 0.002 0.000 0.983 134 K C -0.182 176.324 176.600 -0.158 0.000 0.818 134 K CA 0.318 56.523 56.287 -0.137 0.000 1.005 134 K CB -1.207 31.244 32.500 -0.082 0.000 3.207 134 K HN 0.597 nan 8.250 nan 0.000 0.189 135 T N -1.722 112.640 114.554 -0.319 0.000 2.623 135 T HA 0.164 4.516 4.350 0.002 0.000 0.157 135 T C 0.358 174.544 174.700 -0.857 0.000 2.648 135 T CA 0.694 62.513 62.100 -0.467 0.000 1.012 135 T CB -0.772 67.929 68.868 -0.277 0.000 2.560 135 T HN 0.562 nan 8.240 nan 0.000 0.259 136 G N -0.397 108.101 108.800 -0.504 0.000 2.578 136 G HA2 0.353 4.314 3.960 0.002 0.000 0.184 136 G HA3 0.353 4.314 3.960 0.002 0.000 0.184 136 G C 0.261 175.082 174.900 -0.132 0.000 1.289 136 G CA 1.152 45.989 45.100 -0.437 0.000 0.847 136 G HN 0.939 nan 8.290 nan 0.000 0.880 137 N N -0.687 117.939 118.700 -0.124 0.000 2.994 137 N HA -0.171 4.570 4.740 0.002 0.000 0.246 137 N C 1.438 176.935 175.510 -0.021 0.000 1.061 137 N CA 1.006 54.021 53.050 -0.058 0.000 0.845 137 N CB -1.377 37.087 38.487 -0.037 0.000 1.119 137 N HN 0.552 nan 8.380 nan 0.000 0.551 138 A N 0.301 123.099 122.820 -0.038 0.000 1.821 138 A HA 0.438 4.760 4.320 0.002 0.000 0.215 138 A C 1.601 179.201 177.584 0.028 0.000 1.214 138 A CA 2.949 54.985 52.037 -0.001 0.000 0.608 138 A CB -0.784 18.173 19.000 -0.073 0.000 0.862 138 A HN 1.477 nan 8.150 nan 0.000 0.448 139 G N -1.781 107.010 108.800 -0.015 0.000 2.445 139 G HA2 0.042 4.003 3.960 0.002 0.000 0.212 139 G HA3 0.042 4.003 3.960 0.002 0.000 0.212 139 G C 0.357 175.442 174.900 0.309 0.000 1.217 139 G CA 0.587 45.755 45.100 0.113 0.000 1.002 139 G HN 1.703 nan 8.290 nan 0.000 0.574 140 S N 1.223 117.038 115.700 0.192 0.000 2.887 140 S HA 0.199 4.670 4.470 0.002 0.000 0.337 140 S C 1.099 175.790 174.600 0.152 0.000 1.209 140 S CA 0.819 59.114 58.200 0.157 0.000 1.186 140 S CB -0.395 62.856 63.200 0.085 0.000 0.925 140 S HN 0.673 nan 8.310 nan 0.000 0.522 141 R N 5.246 125.785 120.500 0.065 0.000 2.413 141 R HA 0.113 4.454 4.340 0.002 0.000 0.333 141 R C 1.262 177.520 176.300 -0.069 0.000 1.074 141 R CA -0.252 55.754 56.100 -0.157 0.000 0.982 141 R CB -0.043 30.126 30.300 -0.219 0.000 0.981 141 R HN 0.695 nan 8.270 nan 0.000 0.452 142 L N -1.060 120.141 121.223 -0.037 0.000 2.607 142 L HA 0.476 4.818 4.340 0.002 0.000 0.228 142 L C 0.255 177.114 176.870 -0.018 0.000 1.123 142 L CA 0.247 55.082 54.840 -0.008 0.000 0.890 142 L CB -0.254 41.821 42.059 0.028 0.000 1.103 142 L HN 0.511 nan 8.230 nan 0.000 0.468 143 A N 0.556 123.352 122.820 -0.040 0.000 2.589 143 A HA 0.675 4.996 4.320 0.002 0.000 0.296 143 A C -0.664 176.900 177.584 -0.032 0.000 1.062 143 A CA -0.037 51.987 52.037 -0.022 0.000 0.686 143 A CB 0.995 19.991 19.000 -0.006 0.000 1.282 143 A HN 0.496 nan 8.150 nan 0.000 0.404 144 c N -0.603 117.989 118.600 -0.014 0.000 3.311 144 c HA 1.047 5.618 4.570 0.002 0.000 0.325 144 c C -0.003 174.095 174.090 0.015 0.000 1.352 144 c CA -0.060 56.266 56.329 -0.007 0.000 1.308 144 c CB 1.227 43.714 42.510 -0.038 0.000 1.619 144 c HN 2.516 nan 8.230 nan 0.000 0.469 145 G N 0.287 109.103 108.800 0.027 0.000 2.733 145 G HA2 0.593 4.555 3.960 0.002 0.000 0.297 145 G HA3 0.593 4.555 3.960 0.002 0.000 0.297 145 G C -1.553 173.360 174.900 0.021 0.000 1.452 145 G CA -0.452 44.666 45.100 0.029 0.000 0.940 145 G HN 1.273 nan 8.290 nan 0.000 0.547 146 V N 2.359 122.279 119.914 0.009 0.000 2.614 146 V HA 0.270 4.391 4.120 0.002 0.000 0.291 146 V C 0.686 176.754 176.094 -0.043 0.000 1.049 146 V CA -0.235 62.057 62.300 -0.014 0.000 1.038 146 V CB 1.150 32.970 31.823 -0.005 0.000 0.980 146 V HN 0.536 nan 8.190 nan 0.000 0.481 147 I N 4.340 124.842 120.570 -0.113 0.000 2.371 147 I HA 0.542 4.713 4.170 0.002 0.000 0.290 147 I C 0.826 176.846 176.117 -0.162 0.000 1.028 147 I CA 0.335 61.502 61.300 -0.222 0.000 1.345 147 I CB 0.883 38.581 38.000 -0.504 0.000 1.407 147 I HN 0.731 nan 8.210 nan 0.000 0.501 148 G N 6.091 114.827 108.800 -0.107 0.000 2.605 148 G HA2 0.684 4.645 3.960 0.002 0.000 0.296 148 G HA3 0.684 4.645 3.960 0.002 0.000 0.296 148 G C -0.464 174.413 174.900 -0.038 0.000 1.304 148 G CA -0.861 44.202 45.100 -0.063 0.000 0.941 148 G HN 0.469 nan 8.290 nan 0.000 0.475 149 I N 0.324 120.879 120.570 -0.025 0.000 3.112 149 I HA 0.378 4.549 4.170 0.002 0.000 0.284 149 I C 0.956 177.093 176.117 0.033 0.000 1.227 149 I CA 0.330 61.630 61.300 -0.000 0.000 1.369 149 I CB 0.872 38.868 38.000 -0.005 0.000 1.376 149 I HN 0.680 nan 8.210 nan 0.000 0.608 150 A N 3.331 126.181 122.820 0.050 0.000 2.534 150 A HA 0.871 5.193 4.320 0.002 0.000 0.300 150 A C -0.814 176.802 177.584 0.052 0.000 1.223 150 A CA -0.396 51.682 52.037 0.069 0.000 0.666 150 A CB 2.211 21.285 19.000 0.124 0.000 1.316 150 A HN 0.585 nan 8.150 nan 0.000 0.468 151 K N 0.000 120.428 120.400 0.047 0.000 2.780 151 K HA 0.000 4.321 4.320 0.002 0.000 0.191 151 K CA 0.000 56.305 56.287 0.030 0.000 0.838 151 K CB 0.000 32.515 32.500 0.025 0.000 1.064 151 K HN 0.000 nan 8.250 nan 0.000 0.543