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 3eul_1_A DATA FIRST_RESID 7 DATA SEQUENCE EKVRVVVGDD HPLFREGVVR ALSLSGSVNV VGEADDGAAA LELIKAHLPD DATA SEQUENCE VALLDYRMPG MDGAQVAAAV RSYELPTRVL LISAHDEPAI VYQALQQGAA DATA SEQUENCE GFLLKDSTRT EIVKAVLDCA KGR 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.599 176.600 -0.001 0.000 1.382 7 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 7 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 8 K N 1.964 122.362 120.400 -0.003 0.000 2.448 8 K HA 0.246 4.568 4.320 0.003 0.000 0.278 8 K C -0.572 176.025 176.600 -0.005 0.000 1.009 8 K CA -0.000 56.283 56.287 -0.006 0.000 0.995 8 K CB 1.231 33.726 32.500 -0.009 0.000 0.917 8 K HN 0.083 nan 8.250 nan 0.000 0.481 9 V N 4.338 124.248 119.914 -0.006 0.000 2.599 9 V HA -0.042 4.079 4.120 0.003 0.000 0.300 9 V C 0.580 176.668 176.094 -0.010 0.000 1.034 9 V CA 0.344 62.641 62.300 -0.005 0.000 1.115 9 V CB 0.250 32.070 31.823 -0.005 0.000 0.934 9 V HN 0.651 nan 8.190 nan 0.000 0.485 10 R N 3.607 124.103 120.500 -0.007 0.000 2.312 10 R HA 0.691 5.032 4.340 0.003 0.000 0.311 10 R C -1.131 175.157 176.300 -0.020 0.000 1.004 10 R CA -0.476 55.615 56.100 -0.014 0.000 0.902 10 R CB 1.641 31.940 30.300 -0.002 0.000 1.073 10 R HN 0.523 nan 8.270 nan 0.000 0.457 11 V N 3.355 123.246 119.914 -0.038 0.000 2.789 11 V HA 0.355 4.476 4.120 0.003 0.000 0.311 11 V C -0.396 175.660 176.094 -0.063 0.000 1.073 11 V CA -0.942 61.335 62.300 -0.038 0.000 0.921 11 V CB 2.359 34.163 31.823 -0.031 0.000 1.009 11 V HN 0.431 nan 8.190 nan 0.000 0.426 12 V N 4.528 124.414 119.914 -0.048 0.000 2.427 12 V HA 0.504 4.625 4.120 0.003 0.000 0.286 12 V C -0.216 175.861 176.094 -0.029 0.000 1.034 12 V CA -0.472 61.796 62.300 -0.054 0.000 0.893 12 V CB 1.890 33.694 31.823 -0.033 0.000 0.982 12 V HN 0.623 nan 8.190 nan 0.000 0.452 13 V N 3.680 123.577 119.914 -0.029 0.000 2.459 13 V HA 0.830 4.952 4.120 0.003 0.000 0.295 13 V C 0.535 176.630 176.094 0.002 0.000 1.029 13 V CA -0.276 62.019 62.300 -0.007 0.000 0.874 13 V CB 1.748 33.567 31.823 -0.008 0.000 0.985 13 V HN 0.980 nan 8.190 nan 0.000 0.438 14 G N 2.675 111.482 108.800 0.012 0.000 2.666 14 G HA2 0.662 4.623 3.960 0.003 0.000 0.303 14 G HA3 0.662 4.623 3.960 0.003 0.000 0.303 14 G C -1.670 173.237 174.900 0.012 0.000 1.412 14 G CA -0.192 44.912 45.100 0.007 0.000 0.979 14 G HN 0.596 nan 8.290 nan 0.000 0.507 15 D N 1.317 121.725 120.400 0.013 0.000 2.745 15 D HA 0.074 4.716 4.640 0.003 0.000 0.221 15 D C -0.367 175.928 176.300 -0.008 0.000 1.237 15 D CA -0.361 53.636 54.000 -0.007 0.000 0.781 15 D CB 2.371 43.225 40.800 0.090 0.000 1.575 15 D HN 0.443 nan 8.370 nan 0.000 0.482 16 D N 0.870 121.225 120.400 -0.075 0.000 2.339 16 D HA -0.039 4.602 4.640 0.003 0.000 0.217 16 D C -0.223 176.135 176.300 0.097 0.000 1.050 16 D CA 0.335 54.325 54.000 -0.017 0.000 0.856 16 D CB -0.230 40.544 40.800 -0.043 0.000 0.922 16 D HN 0.403 nan 8.370 nan 0.000 0.518 17 H N 0.938 120.030 119.070 0.036 0.000 2.690 17 H HA 0.194 4.751 4.556 0.002 0.000 0.289 17 H C -1.558 173.822 175.328 0.087 0.000 1.089 17 H CA -2.097 53.984 56.048 0.056 0.000 1.299 17 H CB 1.755 31.553 29.762 0.061 0.000 1.405 17 H HN -0.075 nan 8.280 nan 0.000 0.463 18 P HA -0.241 nan 4.420 nan 0.000 0.216 18 P C 1.389 178.745 177.300 0.095 0.000 1.157 18 P CA 1.249 64.409 63.100 0.102 0.000 0.880 18 P CB 0.338 32.076 31.700 0.063 0.000 0.791 19 L N -3.125 118.157 121.223 0.097 0.000 2.141 19 L HA -0.135 4.206 4.340 0.003 0.000 0.209 19 L C 2.441 179.361 176.870 0.084 0.000 1.094 19 L CA 1.102 55.982 54.840 0.067 0.000 0.763 19 L CB -0.736 41.353 42.059 0.049 0.000 0.908 19 L HN -0.075 nan 8.230 nan 0.000 0.437 20 F N 0.731 120.714 119.950 0.054 0.000 2.113 20 F HA -0.179 4.350 4.527 0.002 0.000 0.297 20 F C 2.843 178.658 175.800 0.024 0.000 1.103 20 F CA 1.413 59.441 58.000 0.047 0.000 1.248 20 F CB -0.155 38.894 39.000 0.081 0.000 0.999 20 F HN -0.155 nan 8.300 nan 0.000 0.475 21 R N 0.483 121.095 120.500 0.187 0.000 2.083 21 R HA -0.210 4.132 4.340 0.003 0.000 0.237 21 R C 2.194 178.469 176.300 -0.041 0.000 1.137 21 R CA 2.213 58.356 56.100 0.072 0.000 0.951 21 R CB -0.412 29.942 30.300 0.090 0.000 0.851 21 R HN 0.381 nan 8.270 nan 0.000 0.434 22 E N -1.266 118.916 120.200 -0.030 0.000 2.118 22 E HA -0.164 4.187 4.350 0.003 0.000 0.195 22 E C 1.853 178.391 176.600 -0.104 0.000 0.992 22 E CA 1.145 57.514 56.400 -0.052 0.000 0.804 22 E CB -0.184 29.499 29.700 -0.029 0.000 0.741 22 E HN 0.582 nan 8.360 nan 0.000 0.458 23 G N 0.626 109.324 108.800 -0.171 0.000 2.402 23 G HA2 -0.209 3.753 3.960 0.003 0.000 0.216 23 G HA3 -0.209 3.753 3.960 0.003 0.000 0.216 23 G C 1.726 176.465 174.900 -0.268 0.000 1.162 23 G CA 0.609 45.570 45.100 -0.231 0.000 0.777 23 G HN 0.117 nan 8.290 nan 0.000 0.539 24 V N 0.570 120.273 119.914 -0.351 0.000 2.295 24 V HA -0.161 3.961 4.120 0.003 0.000 0.246 24 V C 3.025 179.039 176.094 -0.134 0.000 1.049 24 V CA 1.462 63.608 62.300 -0.256 0.000 1.024 24 V CB -0.417 31.275 31.823 -0.219 0.000 0.648 24 V HN 0.234 nan 8.190 nan 0.000 0.447 25 V N -0.234 119.617 119.914 -0.106 0.000 2.343 25 V HA -0.274 3.847 4.120 0.003 0.000 0.247 25 V C 2.554 178.608 176.094 -0.067 0.000 1.051 25 V CA 2.373 64.631 62.300 -0.071 0.000 1.036 25 V CB -0.745 31.045 31.823 -0.055 0.000 0.654 25 V HN 0.453 nan 8.190 nan 0.000 0.451 26 R N -0.086 120.368 120.500 -0.076 0.000 2.066 26 R HA -0.123 4.219 4.340 0.003 0.000 0.232 26 R C 2.393 178.656 176.300 -0.062 0.000 1.131 26 R CA 1.534 57.596 56.100 -0.064 0.000 0.955 26 R CB -0.564 29.698 30.300 -0.064 0.000 0.851 26 R HN 0.492 nan 8.270 nan 0.000 0.432 27 A N 0.949 123.722 122.820 -0.079 0.000 1.892 27 A HA -0.208 4.114 4.320 0.003 0.000 0.218 27 A C 2.157 179.710 177.584 -0.052 0.000 1.188 27 A CA 1.616 53.612 52.037 -0.068 0.000 0.631 27 A CB -0.746 18.203 19.000 -0.085 0.000 0.822 27 A HN 0.332 nan 8.150 nan 0.000 0.447 28 L N -0.816 120.374 121.223 -0.054 0.000 2.027 28 L HA -0.147 4.195 4.340 0.003 0.000 0.206 28 L C 2.893 179.742 176.870 -0.035 0.000 1.074 28 L CA 1.537 56.353 54.840 -0.041 0.000 0.745 28 L CB -0.584 41.450 42.059 -0.041 0.000 0.898 28 L HN 0.332 nan 8.230 nan 0.000 0.433 29 S N 0.081 115.758 115.700 -0.038 0.000 2.368 29 S HA -0.088 4.384 4.470 0.003 0.000 0.225 29 S C 1.904 176.487 174.600 -0.028 0.000 1.030 29 S CA 1.130 59.310 58.200 -0.033 0.000 0.999 29 S CB -0.239 62.940 63.200 -0.035 0.000 0.844 29 S HN 0.295 nan 8.310 nan 0.000 0.459 30 L N 1.950 123.155 121.223 -0.030 0.000 2.478 30 L HA -0.016 4.326 4.340 0.003 0.000 0.223 30 L C 2.512 179.369 176.870 -0.022 0.000 1.140 30 L CA 0.796 55.620 54.840 -0.026 0.000 0.842 30 L CB -0.616 41.425 42.059 -0.028 0.000 0.953 30 L HN 0.423 nan 8.230 nan 0.000 0.452 31 S N -0.309 115.377 115.700 -0.023 0.000 2.419 31 S HA -0.097 4.375 4.470 0.003 0.000 0.233 31 S C 1.801 176.392 174.600 -0.015 0.000 1.016 31 S CA 0.943 59.132 58.200 -0.019 0.000 0.974 31 S CB -0.222 62.966 63.200 -0.019 0.000 0.786 31 S HN 0.542 nan 8.310 nan 0.000 0.492 32 G N -0.015 108.776 108.800 -0.016 0.000 2.179 32 G HA2 -0.261 3.701 3.960 0.003 0.000 0.260 32 G HA3 -0.261 3.701 3.960 0.003 0.000 0.260 32 G C 0.834 175.727 174.900 -0.012 0.000 0.977 32 G CA 0.495 45.587 45.100 -0.013 0.000 0.641 32 G HN 0.734 nan 8.290 nan 0.000 0.533 33 S N -0.893 114.799 115.700 -0.013 0.000 2.559 33 S HA 0.531 5.003 4.470 0.003 0.000 0.226 33 S C 0.152 174.744 174.600 -0.012 0.000 1.000 33 S CA 0.544 58.737 58.200 -0.011 0.000 0.948 33 S CB 1.369 64.564 63.200 -0.009 0.000 0.870 33 S HN 0.633 nan 8.310 nan 0.000 0.497 34 V N 2.760 122.665 119.914 -0.016 0.000 2.686 34 V HA 0.475 4.596 4.120 0.003 0.000 0.306 34 V C -0.964 175.116 176.094 -0.023 0.000 1.065 34 V CA -1.034 61.254 62.300 -0.019 0.000 0.894 34 V CB 2.037 33.846 31.823 -0.022 0.000 1.004 34 V HN 0.175 nan 8.190 nan 0.000 0.424 35 N N 3.423 122.108 118.700 -0.025 0.000 2.511 35 N HA 0.359 5.101 4.740 0.003 0.000 0.249 35 N C -0.857 174.625 175.510 -0.047 0.000 0.971 35 N CA -0.274 52.757 53.050 -0.031 0.000 0.938 35 N CB 1.681 40.153 38.487 -0.024 0.000 1.131 35 N HN 0.403 nan 8.380 nan 0.000 0.505 36 V N 4.625 124.506 119.914 -0.055 0.000 2.415 36 V HA 0.036 4.157 4.120 0.003 0.000 0.267 36 V C 1.575 177.603 176.094 -0.109 0.000 1.042 36 V CA -0.243 62.013 62.300 -0.074 0.000 1.000 36 V CB 0.654 32.440 31.823 -0.062 0.000 1.015 36 V HN 0.634 nan 8.190 nan 0.000 0.478 37 V N 2.227 122.039 119.914 -0.170 0.000 3.590 37 V HA 0.638 4.760 4.120 0.003 0.000 0.265 37 V C 0.782 176.582 176.094 -0.490 0.000 1.239 37 V CA 0.816 62.935 62.300 -0.301 0.000 1.117 37 V CB -0.032 31.596 31.823 -0.324 0.000 0.818 37 V HN 0.848 nan 8.190 nan 0.000 0.451 38 G N -0.474 108.133 108.800 -0.322 0.000 2.702 38 G HA2 0.613 4.575 3.960 0.003 0.000 0.296 38 G HA3 0.613 4.575 3.960 0.003 0.000 0.296 38 G C -1.751 173.084 174.900 -0.109 0.000 1.463 38 G CA -0.606 44.352 45.100 -0.237 0.000 0.890 38 G HN 0.245 nan 8.290 nan 0.000 0.534 39 E N -0.534 119.631 120.200 -0.058 0.000 2.266 39 E HA 0.693 5.044 4.350 0.003 0.000 0.268 39 E C -0.458 176.136 176.600 -0.009 0.000 0.879 39 E CA -0.938 55.446 56.400 -0.028 0.000 0.762 39 E CB 2.632 32.319 29.700 -0.021 0.000 1.199 39 E HN 0.809 nan 8.360 nan 0.000 0.422 40 A N 1.497 124.316 122.820 -0.002 0.000 2.498 40 A HA 0.485 4.806 4.320 0.003 0.000 0.298 40 A C -0.847 176.740 177.584 0.005 0.000 1.075 40 A CA -0.771 51.268 52.037 0.003 0.000 0.714 40 A CB 1.000 20.002 19.000 0.003 0.000 1.299 40 A HN 0.771 nan 8.150 nan 0.000 0.407 41 D N -0.107 120.296 120.400 0.005 0.000 2.431 41 D HA 0.173 4.814 4.640 0.003 0.000 0.213 41 D C -0.183 176.112 176.300 -0.008 0.000 1.130 41 D CA 0.210 54.212 54.000 0.003 0.000 0.834 41 D CB 0.430 41.239 40.800 0.016 0.000 0.985 41 D HN 0.556 nan 8.370 nan 0.000 0.504 42 D N -1.460 118.935 120.400 -0.010 0.000 2.583 42 D HA 0.248 4.890 4.640 0.003 0.000 0.248 42 D C 0.788 177.078 176.300 -0.017 0.000 1.209 42 D CA -1.008 52.982 54.000 -0.017 0.000 0.848 42 D CB 1.433 42.226 40.800 -0.011 0.000 1.431 42 D HN -0.064 nan 8.370 nan 0.000 0.436 43 G N 0.039 108.825 108.800 -0.024 0.000 2.421 43 G HA2 -0.046 3.916 3.960 0.003 0.000 0.217 43 G HA3 -0.046 3.916 3.960 0.003 0.000 0.217 43 G C 1.373 176.269 174.900 -0.006 0.000 1.143 43 G CA 1.088 46.176 45.100 -0.021 0.000 0.784 43 G HN 0.618 nan 8.290 nan 0.000 0.541 44 A N 1.060 123.878 122.820 -0.003 0.000 1.929 44 A HA 0.392 4.714 4.320 0.003 0.000 0.216 44 A C 2.752 180.338 177.584 0.004 0.000 1.176 44 A CA 1.923 53.962 52.037 0.005 0.000 0.628 44 A CB -0.588 18.415 19.000 0.005 0.000 0.816 44 A HN 0.640 nan 8.150 nan 0.000 0.444 45 A N -0.020 122.801 122.820 0.002 0.000 1.898 45 A HA 0.213 4.534 4.320 0.003 0.000 0.216 45 A C 2.484 180.073 177.584 0.008 0.000 1.181 45 A CA 1.857 53.898 52.037 0.005 0.000 0.620 45 A CB -0.965 18.039 19.000 0.006 0.000 0.819 45 A HN 0.985 nan 8.150 nan 0.000 0.442 46 A N -0.322 122.501 122.820 0.005 0.000 1.883 46 A HA -0.087 4.234 4.320 0.003 0.000 0.217 46 A C 2.137 179.727 177.584 0.009 0.000 1.186 46 A CA 1.820 53.861 52.037 0.007 0.000 0.624 46 A CB -0.658 18.342 19.000 0.000 0.000 0.822 46 A HN 0.717 nan 8.150 nan 0.000 0.444 47 L N -0.228 120.998 121.223 0.005 0.000 2.046 47 L HA -0.127 4.214 4.340 0.003 0.000 0.208 47 L C 2.232 179.084 176.870 -0.030 0.000 1.077 47 L CA 2.755 57.594 54.840 -0.002 0.000 0.747 47 L CB -0.618 41.450 42.059 0.015 0.000 0.896 47 L HN 0.475 nan 8.230 nan 0.000 0.432 48 E N -0.419 119.768 120.200 -0.022 0.000 2.110 48 E HA -0.194 4.158 4.350 0.003 0.000 0.193 48 E C 2.145 178.736 176.600 -0.014 0.000 0.988 48 E CA 1.540 57.919 56.400 -0.035 0.000 0.804 48 E CB -0.396 29.291 29.700 -0.021 0.000 0.745 48 E HN 0.574 nan 8.360 nan 0.000 0.458 49 L N -0.031 121.212 121.223 0.034 0.000 2.083 49 L HA -0.130 4.211 4.340 0.003 0.000 0.209 49 L C 2.378 179.324 176.870 0.126 0.000 1.083 49 L CA 0.891 55.806 54.840 0.126 0.000 0.752 49 L CB -0.332 41.802 42.059 0.125 0.000 0.899 49 L HN 0.224 nan 8.230 nan 0.000 0.433 50 I N -0.290 120.307 120.570 0.045 0.000 2.226 50 I HA -0.299 3.872 4.170 0.003 0.000 0.245 50 I C 2.488 178.594 176.117 -0.018 0.000 1.100 50 I CA 1.362 62.676 61.300 0.025 0.000 1.374 50 I CB -0.265 37.739 38.000 0.006 0.000 1.057 50 I HN 0.187 nan 8.210 nan 0.000 0.413 51 K N 0.824 121.178 120.400 -0.077 0.000 2.097 51 K HA -0.148 4.174 4.320 0.003 0.000 0.206 51 K C 2.224 178.758 176.600 -0.110 0.000 1.049 51 K CA 1.578 57.783 56.287 -0.137 0.000 0.933 51 K CB -0.236 32.134 32.500 -0.216 0.000 0.717 51 K HN 0.335 nan 8.250 nan 0.000 0.442 52 A N 0.899 123.651 122.820 -0.112 0.000 1.874 52 A HA -0.104 4.217 4.320 0.003 0.000 0.214 52 A C 1.728 179.160 177.584 -0.254 0.000 1.189 52 A CA 1.025 52.937 52.037 -0.209 0.000 0.615 52 A CB -0.402 18.419 19.000 -0.300 0.000 0.830 52 A HN 0.256 nan 8.150 nan 0.000 0.443 53 H N -1.730 117.320 119.070 -0.034 0.000 2.562 53 H HA 0.152 4.710 4.556 0.003 0.000 0.267 53 H C -0.227 175.088 175.328 -0.022 0.000 0.959 53 H CA 0.356 56.390 56.048 -0.024 0.000 1.204 53 H CB 0.272 30.022 29.762 -0.020 0.000 1.430 53 H HN 0.224 nan 8.280 nan 0.000 0.545 54 L N 1.665 122.929 121.223 0.069 0.000 3.795 54 L HA -0.169 4.173 4.340 0.003 0.000 0.489 54 L C -2.206 174.693 176.870 0.047 0.000 1.259 54 L CA -0.104 54.756 54.840 0.034 0.000 0.765 54 L CB -1.685 40.381 42.059 0.011 0.000 1.519 54 L HN 0.234 nan 8.230 nan 0.000 0.842 55 P HA 0.119 nan 4.420 nan 0.000 0.274 55 P C 0.741 178.054 177.300 0.020 0.000 1.237 55 P CA -0.292 62.828 63.100 0.033 0.000 0.793 55 P CB 0.869 32.581 31.700 0.020 0.000 0.977 56 D N -0.215 120.193 120.400 0.013 0.000 2.117 56 D HA -0.031 4.611 4.640 0.003 0.000 0.197 56 D C 0.532 176.838 176.300 0.010 0.000 0.987 56 D CA 1.553 55.559 54.000 0.011 0.000 0.829 56 D CB 0.092 40.896 40.800 0.007 0.000 0.961 56 D HN 0.129 nan 8.370 nan 0.000 0.460 57 V N 0.021 119.939 119.914 0.006 0.000 2.841 57 V HA 0.606 4.728 4.120 0.003 0.000 0.310 57 V C -0.648 175.448 176.094 0.003 0.000 1.090 57 V CA -1.141 61.162 62.300 0.006 0.000 0.930 57 V CB 2.095 33.920 31.823 0.003 0.000 1.014 57 V HN 0.088 nan 8.190 nan 0.000 0.425 58 A N 4.101 126.924 122.820 0.006 0.000 2.287 58 A HA 0.819 5.140 4.320 0.003 0.000 0.317 58 A C -1.060 176.525 177.584 0.002 0.000 1.220 58 A CA -0.439 51.600 52.037 0.003 0.000 0.835 58 A CB 0.936 19.942 19.000 0.009 0.000 1.180 58 A HN 0.860 nan 8.150 nan 0.000 0.500 59 L N 4.421 125.644 121.223 -0.001 0.000 2.264 59 L HA 0.633 4.975 4.340 0.003 0.000 0.287 59 L C -1.126 175.747 176.870 0.005 0.000 1.039 59 L CA -0.024 54.817 54.840 0.002 0.000 0.829 59 L CB 0.200 42.264 42.059 0.009 0.000 1.211 59 L HN 0.593 nan 8.230 nan 0.000 0.427 60 L N 3.628 124.844 121.223 -0.011 0.000 2.386 60 L HA 0.441 4.783 4.340 0.003 0.000 0.271 60 L C -0.470 176.373 176.870 -0.045 0.000 0.993 60 L CA -1.079 53.751 54.840 -0.017 0.000 0.819 60 L CB 1.936 43.988 42.059 -0.012 0.000 1.294 60 L HN 0.471 nan 8.230 nan 0.000 0.414 61 D N 0.588 120.955 120.400 -0.055 0.000 2.488 61 D HA -0.125 4.517 4.640 0.003 0.000 0.238 61 D C 0.667 176.936 176.300 -0.052 0.000 1.138 61 D CA 0.403 54.344 54.000 -0.098 0.000 0.873 61 D CB 0.716 41.426 40.800 -0.150 0.000 1.183 61 D HN 0.398 nan 8.370 nan 0.000 0.458 62 Y N 4.163 124.373 120.300 -0.150 0.000 2.165 62 Y HA -0.066 4.485 4.550 0.003 0.000 0.286 62 Y C 1.162 177.064 175.900 0.003 0.000 1.155 62 Y CA 1.453 59.524 58.100 -0.049 0.000 1.164 62 Y CB 0.322 38.806 38.460 0.040 0.000 0.978 62 Y HN 0.314 nan 8.280 nan 0.000 0.513 63 R N 1.254 121.676 120.500 -0.131 0.000 4.306 63 R HA 0.185 4.526 4.340 0.003 0.000 0.266 63 R C -0.578 175.629 176.300 -0.155 0.000 1.624 63 R CA -0.087 55.906 56.100 -0.178 0.000 1.487 63 R CB -0.639 29.650 30.300 -0.019 0.000 1.441 63 R HN 0.388 nan 8.270 nan 0.000 0.750 64 M N 1.909 121.416 119.600 -0.156 0.000 2.238 64 M HA 0.167 4.649 4.480 0.003 0.000 0.347 64 M C -1.904 174.339 176.300 -0.094 0.000 1.173 64 M CA -1.290 53.943 55.300 -0.112 0.000 1.147 64 M CB 0.571 33.119 32.600 -0.086 0.000 1.547 64 M HN -0.112 nan 8.290 nan 0.000 0.455 65 P HA 0.146 nan 4.420 nan 0.000 0.272 65 P C 0.682 177.958 177.300 -0.039 0.000 1.223 65 P CA 0.371 63.444 63.100 -0.046 0.000 0.784 65 P CB 0.661 32.344 31.700 -0.027 0.000 0.923 66 G N 0.987 109.767 108.800 -0.033 0.000 2.458 66 G HA2 -0.296 3.665 3.960 0.003 0.000 0.237 66 G HA3 -0.296 3.665 3.960 0.003 0.000 0.237 66 G C 0.029 174.914 174.900 -0.026 0.000 1.113 66 G CA 0.582 45.669 45.100 -0.023 0.000 0.655 66 G HN 0.692 nan 8.290 nan 0.000 0.513 67 M N 1.832 121.410 119.600 -0.037 0.000 2.265 67 M HA 0.459 4.940 4.480 0.003 0.000 0.262 67 M C -1.085 175.175 176.300 -0.067 0.000 1.026 67 M CA -0.353 54.924 55.300 -0.038 0.000 0.987 67 M CB 1.291 33.883 32.600 -0.014 0.000 1.937 67 M HN 0.371 nan 8.290 nan 0.000 0.481 68 D N 3.138 123.475 120.400 -0.105 0.000 2.398 68 D HA 0.388 5.030 4.640 0.003 0.000 0.247 68 D C 1.226 177.444 176.300 -0.138 0.000 1.227 68 D CA 0.212 54.096 54.000 -0.194 0.000 0.980 68 D CB 0.641 41.227 40.800 -0.357 0.000 1.106 68 D HN 0.643 nan 8.370 nan 0.000 0.493 69 G N -0.548 108.151 108.800 -0.168 0.000 2.442 69 G HA2 -0.200 3.761 3.960 0.003 0.000 0.219 69 G HA3 -0.200 3.761 3.960 0.003 0.000 0.219 69 G C 1.439 176.386 174.900 0.078 0.000 1.141 69 G CA 1.107 46.201 45.100 -0.011 0.000 0.763 69 G HN 0.661 nan 8.290 nan 0.000 0.554 70 A N 0.193 123.091 122.820 0.130 0.000 1.929 70 A HA 0.035 4.356 4.320 0.003 0.000 0.216 70 A C 2.326 179.963 177.584 0.088 0.000 1.176 70 A CA 1.626 53.768 52.037 0.175 0.000 0.628 70 A CB -0.298 18.875 19.000 0.290 0.000 0.816 70 A HN 0.448 nan 8.150 nan 0.000 0.444 71 Q N -0.255 119.570 119.800 0.042 0.000 2.084 71 Q HA -0.131 4.211 4.340 0.003 0.000 0.202 71 Q C 2.118 178.141 176.000 0.039 0.000 0.978 71 Q CA 1.734 57.554 55.803 0.029 0.000 0.844 71 Q CB -0.424 28.317 28.738 0.004 0.000 0.898 71 Q HN 0.496 nan 8.270 nan 0.000 0.426 72 V N 1.163 121.098 119.914 0.035 0.000 2.295 72 V HA -0.280 3.841 4.120 0.003 0.000 0.246 72 V C 2.352 178.484 176.094 0.062 0.000 1.049 72 V CA 1.788 64.116 62.300 0.047 0.000 1.024 72 V CB -1.112 30.728 31.823 0.029 0.000 0.648 72 V HN 0.400 nan 8.190 nan 0.000 0.447 73 A N 0.199 123.057 122.820 0.063 0.000 1.917 73 A HA -0.202 4.120 4.320 0.003 0.000 0.219 73 A C 2.447 180.068 177.584 0.062 0.000 1.182 73 A CA 2.407 54.483 52.037 0.065 0.000 0.633 73 A CB -0.884 18.162 19.000 0.076 0.000 0.819 73 A HN 0.599 nan 8.150 nan 0.000 0.448 74 A N -0.253 122.601 122.820 0.056 0.000 1.883 74 A HA 0.121 4.443 4.320 0.003 0.000 0.217 74 A C 2.534 180.143 177.584 0.042 0.000 1.186 74 A CA 2.324 54.385 52.037 0.040 0.000 0.624 74 A CB -1.075 17.943 19.000 0.030 0.000 0.822 74 A HN 1.119 nan 8.150 nan 0.000 0.444 75 A N -0.656 122.206 122.820 0.070 0.000 1.902 75 A HA 0.020 4.341 4.320 0.003 0.000 0.217 75 A C 2.242 179.968 177.584 0.236 0.000 1.181 75 A CA 1.759 53.868 52.037 0.120 0.000 0.623 75 A CB -0.974 18.135 19.000 0.182 0.000 0.818 75 A HN 0.396 nan 8.150 nan 0.000 0.443 76 V N 0.142 120.167 119.914 0.185 0.000 2.287 76 V HA -0.283 3.839 4.120 0.003 0.000 0.248 76 V C 2.671 178.848 176.094 0.138 0.000 1.053 76 V CA 2.409 64.810 62.300 0.168 0.000 1.027 76 V CB -0.832 31.045 31.823 0.090 0.000 0.646 76 V HN 0.690 nan 8.190 nan 0.000 0.447 77 R N 0.602 121.154 120.500 0.086 0.000 2.073 77 R HA -0.193 4.149 4.340 0.003 0.000 0.234 77 R C 2.668 178.993 176.300 0.041 0.000 1.134 77 R CA 1.998 58.131 56.100 0.055 0.000 0.952 77 R CB -0.469 29.851 30.300 0.033 0.000 0.850 77 R HN 0.633 nan 8.270 nan 0.000 0.433 78 S N -0.510 115.197 115.700 0.012 0.000 2.370 78 S HA -0.202 4.270 4.470 0.003 0.000 0.226 78 S C 1.753 176.300 174.600 -0.089 0.000 1.033 78 S CA 1.122 59.279 58.200 -0.071 0.000 1.011 78 S CB -0.564 62.539 63.200 -0.160 0.000 0.852 78 S HN 0.524 nan 8.310 nan 0.000 0.457 79 Y N 1.955 122.258 120.300 0.005 0.000 2.616 79 Y HA 0.193 4.744 4.550 0.002 0.000 0.296 79 Y C 0.975 176.878 175.900 0.004 0.000 1.154 79 Y CA 0.643 58.745 58.100 0.004 0.000 1.325 79 Y CB -0.645 37.817 38.460 0.004 0.000 1.007 79 Y HN 0.408 nan 8.280 nan 0.000 0.542 80 E N -0.284 119.998 120.200 0.136 0.000 2.476 80 E HA -0.250 4.102 4.350 0.003 0.000 0.251 80 E C -0.605 176.044 176.600 0.082 0.000 1.130 80 E CA 0.058 56.509 56.400 0.085 0.000 0.736 80 E CB -2.071 27.665 29.700 0.059 0.000 1.298 80 E HN 0.424 nan 8.360 nan 0.000 0.400 81 L N 0.747 122.027 121.223 0.095 0.000 2.417 81 L HA 0.142 4.483 4.340 0.003 0.000 0.268 81 L C -0.406 176.488 176.870 0.040 0.000 1.158 81 L CA -1.376 53.497 54.840 0.055 0.000 0.819 81 L CB -0.013 42.070 42.059 0.040 0.000 1.112 81 L HN -0.031 nan 8.230 nan 0.000 0.458 82 P HA -0.030 nan 4.420 nan 0.000 0.237 82 P C 0.392 177.706 177.300 0.023 0.000 1.178 82 P CA 0.380 63.494 63.100 0.023 0.000 0.766 82 P CB -0.074 31.637 31.700 0.018 0.000 0.876 83 T N 1.978 116.547 114.554 0.025 0.000 2.888 83 T HA 0.159 4.510 4.350 0.003 0.000 0.301 83 T C 0.539 175.254 174.700 0.026 0.000 1.001 83 T CA -0.018 62.096 62.100 0.024 0.000 1.147 83 T CB 0.530 69.412 68.868 0.024 0.000 0.931 83 T HN 0.056 nan 8.240 nan 0.000 0.541 84 R N 2.004 122.517 120.500 0.022 0.000 2.254 84 R HA 0.449 4.790 4.340 0.003 0.000 0.318 84 R C -0.800 175.513 176.300 0.022 0.000 1.031 84 R CA -0.586 55.528 56.100 0.023 0.000 0.905 84 R CB 1.008 31.319 30.300 0.019 0.000 1.050 84 R HN 0.357 nan 8.270 nan 0.000 0.456 85 V N 5.541 125.472 119.914 0.028 0.000 2.333 85 V HA 0.173 4.294 4.120 0.003 0.000 0.274 85 V C -0.462 175.647 176.094 0.025 0.000 1.028 85 V CA -0.659 61.657 62.300 0.027 0.000 0.851 85 V CB 1.157 33.002 31.823 0.037 0.000 1.000 85 V HN 0.464 nan 8.190 nan 0.000 0.456 86 L N 7.091 128.320 121.223 0.010 0.000 2.264 86 L HA 0.553 4.894 4.340 0.003 0.000 0.289 86 L C -0.323 176.520 176.870 -0.044 0.000 1.044 86 L CA 0.273 55.110 54.840 -0.005 0.000 0.807 86 L CB 1.031 43.089 42.059 -0.003 0.000 1.192 86 L HN 0.473 nan 8.230 nan 0.000 0.425 87 L N 5.717 126.877 121.223 -0.106 0.000 2.360 87 L HA 0.566 4.908 4.340 0.003 0.000 0.271 87 L C -0.359 176.255 176.870 -0.426 0.000 1.057 87 L CA -0.558 54.132 54.840 -0.250 0.000 0.803 87 L CB 1.823 43.699 42.059 -0.304 0.000 1.207 87 L HN 0.576 nan 8.230 nan 0.000 0.445 88 I N 0.783 121.128 120.570 -0.375 0.000 2.647 88 I HA 0.580 4.752 4.170 0.003 0.000 0.295 88 I C -0.810 175.101 176.117 -0.343 0.000 1.078 88 I CA 0.159 61.258 61.300 -0.335 0.000 1.048 88 I CB 2.145 40.081 38.000 -0.107 0.000 1.239 88 I HN 0.621 nan 8.210 nan 0.000 0.421 89 S N 3.530 119.058 115.700 -0.287 0.000 2.565 89 S HA 0.658 5.129 4.470 0.003 0.000 0.269 89 S C 0.239 174.775 174.600 -0.108 0.000 1.153 89 S CA 0.142 58.252 58.200 -0.151 0.000 0.835 89 S CB 1.726 64.949 63.200 0.038 0.000 1.122 89 S HN 0.790 nan 8.310 nan 0.000 0.462 90 A N 1.776 124.491 122.820 -0.175 0.000 2.123 90 A HA 0.203 4.525 4.320 0.003 0.000 0.214 90 A C 0.495 178.004 177.584 -0.125 0.000 1.152 90 A CA 0.697 52.633 52.037 -0.168 0.000 0.728 90 A CB -0.444 18.422 19.000 -0.225 0.000 0.814 90 A HN 0.793 nan 8.150 nan 0.000 0.464 91 H N 0.931 120.055 119.070 0.091 0.000 2.580 91 H HA 0.271 4.828 4.556 0.002 0.000 0.322 91 H C -0.604 174.792 175.328 0.113 0.000 1.082 91 H CA 0.169 56.271 56.048 0.091 0.000 1.383 91 H CB 1.027 30.852 29.762 0.105 0.000 1.450 91 H HN 0.519 nan 8.280 nan 0.000 0.505 92 D N 1.622 122.117 120.400 0.157 0.000 2.740 92 D HA 0.028 4.670 4.640 0.003 0.000 0.301 92 D C -0.410 175.855 176.300 -0.059 0.000 1.408 92 D CA -0.403 53.630 54.000 0.055 0.000 0.808 92 D CB 0.148 40.994 40.800 0.076 0.000 1.128 92 D HN 0.456 nan 8.370 nan 0.000 0.465 93 E N 1.486 121.644 120.200 -0.070 0.000 2.384 93 E HA 0.078 4.429 4.350 0.003 0.000 0.266 93 E C -1.533 174.973 176.600 -0.156 0.000 1.012 93 E CA -1.433 54.912 56.400 -0.092 0.000 0.901 93 E CB 1.126 30.780 29.700 -0.076 0.000 0.967 93 E HN -0.013 nan 8.360 nan 0.000 0.435 94 P HA -0.286 nan 4.420 nan 0.000 0.215 94 P C 1.012 178.243 177.300 -0.116 0.000 1.163 94 P CA 1.753 64.782 63.100 -0.118 0.000 0.894 94 P CB 0.132 31.776 31.700 -0.094 0.000 0.791 95 A N -1.371 121.387 122.820 -0.103 0.000 2.015 95 A HA -0.141 4.180 4.320 0.003 0.000 0.219 95 A C 2.241 179.789 177.584 -0.060 0.000 1.163 95 A CA 1.236 53.234 52.037 -0.064 0.000 0.646 95 A CB -1.513 17.450 19.000 -0.062 0.000 0.806 95 A HN 0.131 nan 8.150 nan 0.000 0.448 96 I N -0.686 119.791 120.570 -0.154 0.000 2.202 96 I HA -0.186 3.985 4.170 0.003 0.000 0.242 96 I C 2.342 178.197 176.117 -0.436 0.000 1.091 96 I CA 0.976 62.126 61.300 -0.251 0.000 1.368 96 I CB -0.264 37.544 38.000 -0.319 0.000 1.058 96 I HN 0.150 nan 8.210 nan 0.000 0.410 97 V N 0.263 119.807 119.914 -0.615 0.000 2.255 97 V HA -0.348 3.773 4.120 0.003 0.000 0.247 97 V C 2.302 178.214 176.094 -0.303 0.000 1.051 97 V CA 2.121 63.933 62.300 -0.814 0.000 1.018 97 V CB -0.871 30.510 31.823 -0.737 0.000 0.641 97 V HN 0.395 nan 8.190 nan 0.000 0.445 98 Y N 0.494 120.643 120.300 -0.253 0.000 2.128 98 Y HA -0.278 4.273 4.550 0.002 0.000 0.284 98 Y C 2.825 178.673 175.900 -0.087 0.000 1.154 98 Y CA 2.301 60.320 58.100 -0.135 0.000 1.149 98 Y CB -0.214 38.183 38.460 -0.105 0.000 0.976 98 Y HN 0.169 nan 8.280 nan 0.000 0.505 99 Q N 0.399 120.227 119.800 0.047 0.000 2.119 99 Q HA -0.143 4.198 4.340 0.003 0.000 0.201 99 Q C 2.352 178.346 176.000 -0.009 0.000 0.972 99 Q CA 1.469 57.286 55.803 0.022 0.000 0.847 99 Q CB -0.463 28.315 28.738 0.068 0.000 0.903 99 Q HN 0.602 nan 8.270 nan 0.000 0.433 100 A N 0.691 123.512 122.820 0.001 0.000 1.902 100 A HA -0.133 4.189 4.320 0.003 0.000 0.217 100 A C 2.276 179.888 177.584 0.047 0.000 1.181 100 A CA 1.207 53.302 52.037 0.097 0.000 0.623 100 A CB -0.705 18.425 19.000 0.216 0.000 0.818 100 A HN 0.404 nan 8.150 nan 0.000 0.443 101 L N -0.641 120.559 121.223 -0.038 0.000 2.093 101 L HA -0.214 4.128 4.340 0.003 0.000 0.208 101 L C 2.823 179.617 176.870 -0.127 0.000 1.085 101 L CA 1.077 55.873 54.840 -0.073 0.000 0.755 101 L CB -0.579 41.404 42.059 -0.126 0.000 0.904 101 L HN 0.393 nan 8.230 nan 0.000 0.435 102 Q N 0.120 119.793 119.800 -0.212 0.000 2.124 102 Q HA -0.222 4.120 4.340 0.003 0.000 0.202 102 Q C 1.967 177.924 176.000 -0.071 0.000 0.977 102 Q CA 1.344 57.038 55.803 -0.182 0.000 0.850 102 Q CB -0.279 28.330 28.738 -0.215 0.000 0.901 102 Q HN 0.630 nan 8.270 nan 0.000 0.429 103 Q N -0.858 118.927 119.800 -0.025 0.000 2.482 103 Q HA 0.085 4.426 4.340 0.003 0.000 0.209 103 Q C 0.496 176.508 176.000 0.020 0.000 0.961 103 Q CA 0.597 56.408 55.803 0.013 0.000 0.945 103 Q CB 0.487 29.254 28.738 0.048 0.000 1.012 103 Q HN 0.578 nan 8.270 nan 0.000 0.515 104 G N 0.370 109.176 108.800 0.010 0.000 2.154 104 G HA2 -0.207 3.754 3.960 0.003 0.000 0.186 104 G HA3 -0.207 3.754 3.960 0.003 0.000 0.186 104 G C 0.160 175.081 174.900 0.035 0.000 1.000 104 G CA -0.174 44.935 45.100 0.016 0.000 0.664 104 G HN 0.463 nan 8.290 nan 0.000 0.513 105 A N 0.301 123.154 122.820 0.054 0.000 2.520 105 A HA 0.730 5.051 4.320 0.003 0.000 0.245 105 A C 1.651 179.270 177.584 0.058 0.000 1.072 105 A CA 1.156 53.239 52.037 0.076 0.000 0.761 105 A CB 0.598 19.682 19.000 0.140 0.000 1.004 105 A HN 1.769 nan 8.150 nan 0.000 0.499 106 A N 2.256 125.106 122.820 0.050 0.000 2.119 106 A HA 0.473 4.795 4.320 0.003 0.000 0.216 106 A C 1.176 178.790 177.584 0.050 0.000 1.152 106 A CA 1.426 53.486 52.037 0.039 0.000 0.708 106 A CB -0.383 18.635 19.000 0.030 0.000 0.805 106 A HN 2.195 nan 8.150 nan 0.000 0.460 107 G N -2.781 106.063 108.800 0.074 0.000 2.356 107 G HA2 0.444 4.405 3.960 0.003 0.000 0.294 107 G HA3 0.444 4.405 3.960 0.003 0.000 0.294 107 G C -1.706 173.283 174.900 0.148 0.000 1.423 107 G CA -0.551 44.608 45.100 0.098 0.000 0.806 107 G HN 0.370 nan 8.290 nan 0.000 0.527 108 F N 0.669 120.621 119.950 0.004 0.000 2.730 108 F HA 0.674 5.202 4.527 0.001 0.000 0.335 108 F C -0.725 175.077 175.800 0.003 0.000 1.212 108 F CA -0.693 57.306 58.000 -0.002 0.000 1.016 108 F CB 1.317 40.299 39.000 -0.029 0.000 1.290 108 F HN 0.423 nan 8.300 nan 0.000 0.495 109 L N 5.100 126.276 121.223 -0.078 0.000 2.319 109 L HA 0.593 4.934 4.340 0.003 0.000 0.267 109 L C -1.127 175.738 176.870 -0.009 0.000 1.011 109 L CA -1.395 53.450 54.840 0.008 0.000 0.818 109 L CB 1.604 43.655 42.059 -0.013 0.000 1.316 109 L HN 0.378 nan 8.230 nan 0.000 0.432 110 L N 1.069 122.324 121.223 0.053 0.000 2.360 110 L HA 0.325 4.666 4.340 0.003 0.000 0.271 110 L C 1.102 177.993 176.870 0.034 0.000 1.057 110 L CA 0.051 54.919 54.840 0.047 0.000 0.803 110 L CB 1.171 43.273 42.059 0.072 0.000 1.207 110 L HN 0.469 nan 8.230 nan 0.000 0.445 111 K N 0.659 121.056 120.400 -0.006 0.000 2.504 111 K HA -0.084 4.238 4.320 0.003 0.000 0.195 111 K C 0.493 177.171 176.600 0.130 0.000 1.036 111 K CA 0.751 57.053 56.287 0.024 0.000 0.984 111 K CB 0.070 32.447 32.500 -0.205 0.000 0.788 111 K HN 0.684 nan 8.250 nan 0.000 0.488 112 D N -0.197 120.251 120.400 0.080 0.000 2.336 112 D HA -0.039 4.602 4.640 0.003 0.000 0.229 112 D C -0.045 176.301 176.300 0.077 0.000 1.061 112 D CA 0.009 54.057 54.000 0.079 0.000 0.875 112 D CB -0.031 40.800 40.800 0.052 0.000 0.904 112 D HN -0.256 nan 8.370 nan 0.000 0.525 113 S N 0.553 116.307 115.700 0.090 0.000 2.560 113 S HA 0.224 4.695 4.470 0.003 0.000 0.284 113 S C 0.778 175.411 174.600 0.055 0.000 1.327 113 S CA -0.108 58.133 58.200 0.069 0.000 1.055 113 S CB 0.742 63.986 63.200 0.073 0.000 0.868 113 S HN 0.538 nan 8.310 nan 0.000 0.506 114 T N 0.170 114.743 114.554 0.032 0.000 2.816 114 T HA 0.310 4.661 4.350 0.003 0.000 0.282 114 T C 1.222 175.921 174.700 -0.002 0.000 0.993 114 T CA -0.733 61.375 62.100 0.014 0.000 0.994 114 T CB 0.617 69.492 68.868 0.010 0.000 1.025 114 T HN 0.594 nan 8.240 nan 0.000 0.529 115 R N 0.121 120.611 120.500 -0.017 0.000 2.094 115 R HA -0.160 4.181 4.340 0.003 0.000 0.239 115 R C 2.592 178.880 176.300 -0.020 0.000 1.137 115 R CA 2.528 58.610 56.100 -0.031 0.000 0.943 115 R CB -1.144 29.137 30.300 -0.033 0.000 0.850 115 R HN 0.953 nan 8.270 nan 0.000 0.433 116 T N -2.178 112.370 114.554 -0.011 0.000 2.857 116 T HA -0.039 4.313 4.350 0.003 0.000 0.266 116 T C 1.589 176.289 174.700 -0.001 0.000 1.048 116 T CA 1.170 63.266 62.100 -0.007 0.000 1.139 116 T CB -0.202 68.663 68.868 -0.004 0.000 0.874 116 T HN 0.382 nan 8.240 nan 0.000 0.455 117 E N 0.985 121.187 120.200 0.004 0.000 2.085 117 E HA -0.076 4.276 4.350 0.003 0.000 0.194 117 E C 2.076 178.683 176.600 0.011 0.000 0.994 117 E CA 1.474 57.881 56.400 0.011 0.000 0.801 117 E CB -0.394 29.318 29.700 0.020 0.000 0.743 117 E HN 0.570 nan 8.360 nan 0.000 0.453 118 I N 0.240 120.815 120.570 0.007 0.000 2.286 118 I HA -0.225 3.946 4.170 0.003 0.000 0.245 118 I C 2.308 178.423 176.117 -0.003 0.000 1.104 118 I CA 0.562 61.865 61.300 0.006 0.000 1.397 118 I CB -0.130 37.868 38.000 -0.002 0.000 1.072 118 I HN -0.030 nan 8.210 nan 0.000 0.417 119 V N 1.154 121.062 119.914 -0.010 0.000 2.255 119 V HA -0.345 3.776 4.120 0.003 0.000 0.247 119 V C 2.561 178.653 176.094 -0.004 0.000 1.051 119 V CA 2.223 64.516 62.300 -0.011 0.000 1.018 119 V CB -0.702 31.112 31.823 -0.014 0.000 0.641 119 V HN 0.439 nan 8.190 nan 0.000 0.445 120 K N 0.261 120.661 120.400 -0.000 0.000 2.057 120 K HA -0.189 4.132 4.320 0.003 0.000 0.207 120 K C 2.174 178.778 176.600 0.007 0.000 1.049 120 K CA 1.616 57.905 56.287 0.003 0.000 0.931 120 K CB -0.375 32.128 32.500 0.005 0.000 0.714 120 K HN 0.409 nan 8.250 nan 0.000 0.440 121 A N 0.730 123.556 122.820 0.009 0.000 1.883 121 A HA -0.131 4.191 4.320 0.003 0.000 0.217 121 A C 2.264 179.854 177.584 0.009 0.000 1.186 121 A CA 1.822 53.867 52.037 0.013 0.000 0.624 121 A CB -0.734 18.276 19.000 0.017 0.000 0.822 121 A HN 0.191 nan 8.150 nan 0.000 0.444 122 V N 0.105 120.022 119.914 0.005 0.000 2.295 122 V HA -0.246 3.876 4.120 0.003 0.000 0.246 122 V C 2.582 178.678 176.094 0.002 0.000 1.049 122 V CA 1.954 64.255 62.300 0.002 0.000 1.024 122 V CB -0.725 31.095 31.823 -0.004 0.000 0.648 122 V HN 0.570 nan 8.190 nan 0.000 0.447 123 L N -0.319 120.904 121.223 0.001 0.000 2.046 123 L HA -0.178 4.164 4.340 0.003 0.000 0.208 123 L C 2.361 179.233 176.870 0.004 0.000 1.077 123 L CA 1.562 56.403 54.840 0.001 0.000 0.747 123 L CB -0.764 41.295 42.059 -0.000 0.000 0.896 123 L HN 0.337 nan 8.230 nan 0.000 0.432 124 D N -0.753 119.651 120.400 0.006 0.000 2.144 124 D HA -0.186 4.456 4.640 0.003 0.000 0.200 124 D C 2.206 178.513 176.300 0.010 0.000 0.978 124 D CA 1.135 55.141 54.000 0.009 0.000 0.833 124 D CB -0.386 40.421 40.800 0.011 0.000 0.961 124 D HN 0.346 nan 8.370 nan 0.000 0.470 125 C N 1.006 120.312 119.300 0.011 0.000 2.432 125 C HA -0.020 4.442 4.460 0.003 0.000 0.277 125 C C 2.874 177.870 174.990 0.011 0.000 1.249 125 C CA 1.394 60.419 59.018 0.012 0.000 1.725 125 C CB -1.060 26.688 27.740 0.013 0.000 2.028 125 C HN 0.338 nan 8.230 nan 0.000 0.477 126 A N -0.206 122.619 122.820 0.008 0.000 1.978 126 A HA -0.185 4.137 4.320 0.003 0.000 0.220 126 A C 2.249 179.837 177.584 0.007 0.000 1.170 126 A CA 1.790 53.831 52.037 0.007 0.000 0.636 126 A CB -0.564 18.439 19.000 0.004 0.000 0.810 126 A HN 0.776 nan 8.150 nan 0.000 0.448 127 K N -1.787 118.618 120.400 0.007 0.000 2.228 127 K HA 0.178 4.499 4.320 0.003 0.000 0.202 127 K C 1.265 177.870 176.600 0.008 0.000 1.051 127 K CA 0.708 56.999 56.287 0.007 0.000 0.960 127 K CB 0.106 32.609 32.500 0.006 0.000 0.743 127 K HN 0.550 nan 8.250 nan 0.000 0.458 128 G N 0.010 108.816 108.800 0.009 0.000 2.483 128 G HA2 0.045 4.006 3.960 0.003 0.000 0.090 128 G HA3 0.045 4.006 3.960 0.003 0.000 0.090 128 G C -1.241 173.666 174.900 0.012 0.000 0.984 128 G CA -0.440 44.666 45.100 0.010 0.000 1.325 128 G HN 0.122 nan 8.290 nan 0.000 0.561 129 R N 0.000 120.508 120.500 0.013 0.000 2.786 129 R HA 0.000 4.342 4.340 0.003 0.000 0.208 129 R CA 0.000 56.109 56.100 0.015 0.000 0.921 129 R CB 0.000 30.310 30.300 0.017 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535