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 3orb_1_L DATA FIRST_RESID 2 DATA SEQUENCE RLNTLSPAEG SKKAGKRLGR GIGSGLGKTG GRGHKGQKSR SGGGVRRGFE DATA SEQUENCE GGQMPLYRRL PKFGFTSRKA AITAEIRLSD LAKVEGGVVD LNTLKAANII DATA SEQUENCE GIQIEFAKVI LAGEVTTPVT VRGLRVTKGA RAAIEAAGGK IEE 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.300 176.300 -0.001 0.000 0.893 2 R CA 0.000 56.100 56.100 -0.001 0.000 0.921 2 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 3 L N 2.388 123.611 121.223 -0.001 0.000 2.450 3 L HA -0.138 4.202 4.340 0.000 0.000 0.225 3 L C 0.383 177.252 176.870 -0.001 0.000 1.145 3 L CA 2.116 56.956 54.840 -0.001 0.000 0.801 3 L CB -0.381 41.678 42.059 -0.001 0.000 0.924 3 L HN 0.422 nan 8.230 nan 0.000 0.447 4 N N -2.997 115.703 118.700 -0.001 0.000 2.451 4 N HA -0.022 4.718 4.740 0.000 0.000 0.271 4 N C 0.608 176.118 175.510 -0.001 0.000 1.410 4 N CA 0.427 53.477 53.050 -0.001 0.000 0.884 4 N CB 0.498 38.985 38.487 -0.001 0.000 1.332 4 N HN -0.009 nan 8.380 nan 0.000 0.498 5 T N -2.124 112.429 114.554 -0.001 0.000 3.087 5 T HA 0.258 4.608 4.350 0.000 0.000 0.283 5 T C -0.261 174.439 174.700 -0.001 0.000 0.956 5 T CA -0.416 61.684 62.100 -0.001 0.000 0.894 5 T CB -0.246 68.622 68.868 -0.001 0.000 1.160 5 T HN 0.116 nan 8.240 nan 0.000 0.532 6 L N 2.257 123.480 121.223 -0.001 0.000 2.295 6 L HA 0.908 5.248 4.340 0.000 0.000 0.285 6 L C -0.006 176.864 176.870 -0.001 0.000 1.035 6 L CA -1.005 53.835 54.840 -0.001 0.000 0.806 6 L CB 1.446 43.504 42.059 -0.001 0.000 1.214 6 L HN 0.225 nan 8.230 nan 0.000 0.426 7 S N 1.256 116.955 115.700 -0.001 0.000 2.566 7 S HA 0.910 5.380 4.470 0.000 0.000 0.298 7 S C -2.224 172.376 174.600 -0.001 0.000 1.083 7 S CA -1.035 57.165 58.200 -0.001 0.000 0.978 7 S CB 1.225 64.424 63.200 -0.001 0.000 1.073 7 S HN 0.700 nan 8.310 nan 0.000 0.491 8 P HA 0.445 nan 4.420 nan 0.000 0.276 8 P C -0.209 177.091 177.300 -0.001 0.000 1.244 8 P CA -0.456 62.644 63.100 -0.001 0.000 0.801 8 P CB 0.272 31.971 31.700 -0.001 0.000 1.006 9 A N 1.230 124.049 122.820 -0.001 0.000 2.561 9 A HA 0.021 4.341 4.320 0.000 0.000 0.234 9 A C 0.622 178.205 177.584 -0.001 0.000 1.055 9 A CA -0.010 52.027 52.037 -0.001 0.000 0.756 9 A CB -0.468 18.531 19.000 -0.001 0.000 0.986 9 A HN 0.639 nan 8.150 nan 0.000 0.505 10 E N 1.257 121.456 120.200 -0.001 0.000 2.417 10 E HA 0.356 4.706 4.350 0.000 0.000 0.261 10 E C 1.257 177.857 176.600 -0.001 0.000 1.000 10 E CA 1.385 57.785 56.400 -0.001 0.000 0.919 10 E CB -0.190 29.510 29.700 -0.000 0.000 0.955 10 E HN 1.755 nan 8.360 nan 0.000 0.455 11 G N 3.256 112.055 108.800 -0.001 0.000 2.184 11 G HA2 -0.383 3.577 3.960 0.000 0.000 0.264 11 G HA3 -0.383 3.577 3.960 0.000 0.000 0.264 11 G C 1.139 176.039 174.900 -0.001 0.000 0.975 11 G CA 0.990 46.090 45.100 -0.001 0.000 0.642 11 G HN 0.661 nan 8.290 nan 0.000 0.536 12 S N -0.096 115.604 115.700 -0.001 0.000 2.335 12 S HA 0.046 4.516 4.470 0.000 0.000 0.216 12 S C 1.277 175.876 174.600 -0.001 0.000 1.032 12 S CA 1.549 59.748 58.200 -0.001 0.000 1.000 12 S CB -0.102 63.097 63.200 -0.001 0.000 0.928 12 S HN 0.365 nan 8.310 nan 0.000 0.434 13 K N 2.829 123.228 120.400 -0.001 0.000 2.229 13 K HA 0.201 4.521 4.320 0.000 0.000 0.247 13 K C -0.372 176.227 176.600 -0.002 0.000 1.117 13 K CA -0.158 56.128 56.287 -0.002 0.000 1.036 13 K CB 0.840 33.339 32.500 -0.002 0.000 1.654 13 K HN 0.394 nan 8.250 nan 0.000 0.405 14 K N 1.084 121.483 120.400 -0.002 0.000 2.258 14 K HA 0.190 4.510 4.320 0.000 0.000 0.264 14 K C 0.991 177.590 176.600 -0.002 0.000 1.007 14 K CA 0.195 56.482 56.287 -0.002 0.000 0.941 14 K CB 0.718 33.217 32.500 -0.001 0.000 0.966 14 K HN 0.377 nan 8.250 nan 0.000 0.480 15 A N 2.772 125.591 122.820 -0.002 0.000 2.816 15 A HA -0.044 4.276 4.320 0.000 0.000 0.346 15 A C 0.901 178.484 177.584 -0.003 0.000 0.763 15 A CA 1.659 53.695 52.037 -0.002 0.000 1.372 15 A CB -1.792 17.207 19.000 -0.002 0.000 0.674 15 A HN 1.518 nan 8.150 nan 0.000 0.477 16 G N -2.086 106.713 108.800 -0.003 0.000 2.789 16 G HA2 0.283 4.243 3.960 0.000 0.000 0.353 16 G HA3 0.283 4.243 3.960 0.000 0.000 0.353 16 G C -0.561 174.337 174.900 -0.004 0.000 1.220 16 G CA 0.077 45.174 45.100 -0.003 0.000 1.204 16 G HN 0.731 nan 8.290 nan 0.000 0.574 17 K N 1.124 121.521 120.400 -0.004 0.000 2.561 17 K HA 0.087 4.407 4.320 0.000 0.000 0.280 17 K C 1.359 177.956 176.600 -0.006 0.000 0.975 17 K CA 0.536 56.820 56.287 -0.005 0.000 1.024 17 K CB 0.976 33.472 32.500 -0.006 0.000 0.883 17 K HN 0.580 nan 8.250 nan 0.000 0.496 18 R N 1.644 122.140 120.500 -0.006 0.000 2.086 18 R HA 0.276 4.616 4.340 0.000 0.000 0.194 18 R C -0.008 176.287 176.300 -0.009 0.000 1.312 18 R CA -0.017 56.079 56.100 -0.007 0.000 1.145 18 R CB 0.080 30.376 30.300 -0.006 0.000 1.050 18 R HN 0.697 nan 8.270 nan 0.000 0.479 19 L N -1.012 120.206 121.223 -0.009 0.000 0.585 19 L HA -0.201 4.139 4.340 0.000 0.000 0.356 19 L C -0.002 176.860 176.870 -0.013 0.000 1.005 19 L CA 0.425 55.258 54.840 -0.012 0.000 1.223 19 L CB -0.453 41.598 42.059 -0.013 0.000 0.025 19 L HN 0.634 nan 8.230 nan 0.000 0.092 20 G N 2.390 111.180 108.800 -0.016 0.000 2.198 20 G HA2 -0.289 3.671 3.960 0.000 0.000 0.260 20 G HA3 -0.289 3.671 3.960 0.000 0.000 0.260 20 G C 0.177 175.071 174.900 -0.012 0.000 1.025 20 G CA 0.629 45.719 45.100 -0.016 0.000 0.769 20 G HN 1.016 nan 8.290 nan 0.000 0.507 21 R N 0.118 120.612 120.500 -0.010 0.000 2.834 21 R HA 0.553 4.893 4.340 0.000 0.000 0.362 21 R C 0.920 177.217 176.300 -0.006 0.000 1.147 21 R CA 0.151 56.246 56.100 -0.007 0.000 1.125 21 R CB -0.085 30.211 30.300 -0.006 0.000 1.361 21 R HN 1.849 nan 8.270 nan 0.000 0.598 22 G N 0.274 109.071 108.800 -0.005 0.000 2.690 22 G HA2 -0.206 3.754 3.960 0.000 0.000 0.686 22 G HA3 -0.206 3.754 3.960 0.000 0.000 0.686 22 G C 0.881 175.779 174.900 -0.003 0.000 1.277 22 G CA -0.418 44.680 45.100 -0.003 0.000 0.799 22 G HN 0.166 nan 8.290 nan 0.000 0.613 23 I N 1.675 122.245 120.570 -0.001 0.000 2.076 23 I HA -0.146 4.024 4.170 0.000 0.000 0.237 23 I C 3.216 179.333 176.117 0.000 0.000 1.059 23 I CA 2.149 63.449 61.300 0.001 0.000 1.317 23 I CB -0.872 37.130 38.000 0.003 0.000 1.037 23 I HN 0.882 nan 8.210 nan 0.000 0.398 24 G N 1.179 109.979 108.800 0.001 0.000 2.679 24 G HA2 -0.450 3.510 3.960 0.000 0.000 0.222 24 G HA3 -0.450 3.510 3.960 0.000 0.000 0.222 24 G C 1.742 176.642 174.900 -0.001 0.000 1.164 24 G CA 1.944 47.044 45.100 0.000 0.000 0.769 24 G HN 0.540 nan 8.290 nan 0.000 0.610 25 S N 0.207 115.906 115.700 -0.002 0.000 2.413 25 S HA 0.051 4.521 4.470 0.000 0.000 0.237 25 S C 2.229 176.827 174.600 -0.003 0.000 1.044 25 S CA 2.262 60.460 58.200 -0.003 0.000 1.024 25 S CB -0.587 62.610 63.200 -0.005 0.000 0.829 25 S HN 2.065 nan 8.310 nan 0.000 0.475 26 G N 0.770 109.568 108.800 -0.003 0.000 3.922 26 G HA2 -0.211 3.749 3.960 0.000 0.000 0.208 26 G HA3 -0.211 3.749 3.960 0.000 0.000 0.208 26 G C -0.286 174.611 174.900 -0.006 0.000 1.491 26 G CA -0.165 44.934 45.100 -0.003 0.000 1.017 26 G HN 0.982 nan 8.290 nan 0.000 0.603 27 L N 2.048 123.266 121.223 -0.008 0.000 2.270 27 L HA 0.790 5.130 4.340 0.000 0.000 0.286 27 L C 0.638 177.498 176.870 -0.016 0.000 1.059 27 L CA -0.121 54.711 54.840 -0.014 0.000 0.839 27 L CB 0.789 42.840 42.059 -0.014 0.000 1.221 27 L HN 1.089 nan 8.230 nan 0.000 0.431 28 G N 2.072 110.860 108.800 -0.019 0.000 2.768 28 G HA2 0.510 4.470 3.960 0.000 0.000 0.297 28 G HA3 0.510 4.470 3.960 0.000 0.000 0.297 28 G C -1.170 173.715 174.900 -0.025 0.000 1.430 28 G CA -0.881 44.208 45.100 -0.019 0.000 1.030 28 G HN 0.699 nan 8.290 nan 0.000 0.553 29 K N 1.348 121.732 120.400 -0.028 0.000 6.958 29 K HA -0.187 4.133 4.320 0.000 0.000 0.778 29 K C 0.879 177.435 176.600 -0.072 0.000 2.415 29 K CA 1.809 58.072 56.287 -0.039 0.000 1.749 29 K CB -0.884 31.600 32.500 -0.026 0.000 2.102 29 K HN 2.642 nan 8.250 nan 0.000 0.285 30 T N 0.199 114.700 114.554 -0.088 0.000 9.545 30 T HA -0.256 4.094 4.350 0.000 0.000 0.344 30 T C 1.720 176.368 174.700 -0.087 0.000 1.908 30 T CA 2.273 64.296 62.100 -0.128 0.000 3.011 30 T CB -2.498 66.218 68.868 -0.252 0.000 2.298 30 T HN 2.507 nan 8.240 nan 0.000 0.992 31 G N 2.003 110.766 108.800 -0.062 0.000 2.356 31 G HA2 0.261 4.221 3.960 0.000 0.000 0.296 31 G HA3 0.261 4.221 3.960 0.000 0.000 0.296 31 G C 1.787 176.663 174.900 -0.040 0.000 1.022 31 G CA 0.754 45.828 45.100 -0.042 0.000 0.961 31 G HN 2.544 nan 8.290 nan 0.000 0.510 32 G N -0.385 108.387 108.800 -0.046 0.000 2.258 32 G HA2 -0.293 3.667 3.960 0.000 0.000 0.274 32 G HA3 -0.293 3.667 3.960 0.000 0.000 0.274 32 G C 1.095 175.974 174.900 -0.034 0.000 1.021 32 G CA 1.221 46.300 45.100 -0.035 0.000 0.798 32 G HN 1.699 nan 8.290 nan 0.000 0.507 33 R N -0.157 120.313 120.500 -0.049 0.000 2.362 33 R HA 0.481 4.821 4.340 0.000 0.000 0.227 33 R C 1.464 177.734 176.300 -0.050 0.000 0.905 33 R CA 0.684 56.760 56.100 -0.040 0.000 1.067 33 R CB 0.017 30.296 30.300 -0.036 0.000 1.078 33 R HN 1.572 nan 8.270 nan 0.000 0.516 34 G N 1.621 110.372 108.800 -0.082 0.000 2.528 34 G HA2 -0.334 3.626 3.960 0.000 0.000 0.262 34 G HA3 -0.334 3.626 3.960 0.000 0.000 0.262 34 G C -1.090 173.701 174.900 -0.181 0.000 1.200 34 G CA 0.076 45.126 45.100 -0.084 0.000 0.951 34 G HN 0.604 nan 8.290 nan 0.000 0.566 35 H N 1.089 120.162 119.070 0.004 0.000 2.762 35 H HA 0.602 5.158 4.556 0.000 0.000 0.310 35 H C 0.517 175.847 175.328 0.004 0.000 1.004 35 H CA 0.123 56.173 56.048 0.004 0.000 1.267 35 H CB 0.977 30.742 29.762 0.004 0.000 1.437 35 H HN 0.876 nan 8.280 nan 0.000 0.498 36 K N 1.277 121.740 120.400 0.106 0.000 1.292 36 K HA -0.088 4.232 4.320 0.000 0.000 0.815 36 K C 0.172 176.799 176.600 0.046 0.000 2.082 36 K CA 0.412 56.745 56.287 0.076 0.000 1.348 36 K CB -0.802 31.751 32.500 0.088 0.000 2.536 36 K HN 1.026 nan 8.250 nan 0.000 0.273 37 G N 0.308 109.130 108.800 0.036 0.000 2.856 37 G HA2 -0.315 3.645 3.960 0.000 0.000 0.674 37 G HA3 -0.315 3.645 3.960 0.000 0.000 0.674 37 G C 0.375 175.284 174.900 0.016 0.000 1.519 37 G CA 0.970 46.086 45.100 0.027 0.000 0.940 37 G HN 0.763 nan 8.290 nan 0.000 0.564 38 Q N -0.222 119.584 119.800 0.011 0.000 2.197 38 Q HA -0.227 4.113 4.340 0.000 0.000 0.211 38 Q C 2.401 178.398 176.000 -0.004 0.000 0.993 38 Q CA 2.256 58.058 55.803 -0.001 0.000 0.883 38 Q CB -0.159 28.575 28.738 -0.006 0.000 0.916 38 Q HN 0.634 nan 8.270 nan 0.000 0.418 39 K N 0.046 120.448 120.400 0.004 0.000 2.366 39 K HA -0.032 4.288 4.320 0.000 0.000 0.198 39 K C 1.717 178.315 176.600 -0.004 0.000 1.044 39 K CA 0.646 56.933 56.287 0.001 0.000 0.973 39 K CB 0.208 32.714 32.500 0.010 0.000 0.767 39 K HN 0.297 nan 8.250 nan 0.000 0.475 40 S N 0.396 116.094 115.700 -0.004 0.000 2.118 40 S HA 0.115 4.585 4.470 0.000 0.000 0.175 40 S C -0.095 174.498 174.600 -0.011 0.000 1.365 40 S CA -0.508 57.685 58.200 -0.012 0.000 1.837 40 S CB 0.091 63.282 63.200 -0.014 0.000 0.537 40 S HN 0.133 nan 8.310 nan 0.000 0.374 41 R N 0.203 120.697 120.500 -0.011 0.000 1.470 41 R HA -0.095 4.245 4.340 0.000 0.000 0.398 41 R C -0.493 175.798 176.300 -0.014 0.000 1.311 41 R CA 0.565 56.658 56.100 -0.010 0.000 1.214 41 R CB -2.103 28.191 30.300 -0.010 0.000 3.485 41 R HN 0.782 nan 8.270 nan 0.000 0.483 42 S N 1.403 117.095 115.700 -0.013 0.000 2.443 42 S HA 0.391 4.861 4.470 0.000 0.000 0.284 42 S C 1.012 175.603 174.600 -0.015 0.000 1.206 42 S CA 1.074 59.266 58.200 -0.014 0.000 1.074 42 S CB 0.247 63.439 63.200 -0.012 0.000 0.963 42 S HN 1.374 nan 8.310 nan 0.000 0.501 43 G N 3.707 112.497 108.800 -0.017 0.000 2.546 43 G HA2 0.009 3.969 3.960 0.000 0.000 0.285 43 G HA3 0.009 3.969 3.960 0.000 0.000 0.285 43 G C 0.074 174.959 174.900 -0.025 0.000 1.105 43 G CA -0.285 44.802 45.100 -0.021 0.000 1.189 43 G HN 1.171 nan 8.290 nan 0.000 0.534 44 G N -0.898 107.887 108.800 -0.025 0.000 2.571 44 G HA2 1.125 5.086 3.960 0.000 0.000 0.304 44 G HA3 1.125 5.086 3.960 0.000 0.000 0.304 44 G C 0.193 175.073 174.900 -0.033 0.000 1.314 44 G CA 0.373 45.454 45.100 -0.030 0.000 0.975 44 G HN 2.137 nan 8.290 nan 0.000 0.485 45 G N -1.490 107.281 108.800 -0.048 0.000 2.361 45 G HA2 0.539 4.499 3.960 0.000 0.000 0.305 45 G HA3 0.539 4.499 3.960 0.000 0.000 0.305 45 G C -1.043 173.798 174.900 -0.098 0.000 1.367 45 G CA 0.198 45.269 45.100 -0.049 0.000 0.951 45 G HN 1.941 nan 8.290 nan 0.000 0.615 46 V N -1.786 118.074 119.914 -0.091 0.000 2.680 46 V HA 0.914 5.034 4.120 0.000 0.000 0.309 46 V C 0.544 176.589 176.094 -0.082 0.000 1.052 46 V CA -0.678 61.507 62.300 -0.192 0.000 0.908 46 V CB 1.470 33.156 31.823 -0.229 0.000 1.001 46 V HN 1.507 nan 8.190 nan 0.000 0.431 47 R N 2.463 122.896 120.500 -0.111 0.000 2.817 47 R HA 0.266 4.606 4.340 0.000 0.000 0.264 47 R C -0.090 176.256 176.300 0.076 0.000 1.009 47 R CA -0.308 55.787 56.100 -0.008 0.000 1.133 47 R CB 0.108 30.412 30.300 0.008 0.000 1.013 47 R HN 0.760 nan 8.270 nan 0.000 0.453 48 R N 0.979 121.503 120.500 0.041 0.000 2.640 48 R HA 0.190 4.530 4.340 0.000 0.000 0.270 48 R C 1.328 177.670 176.300 0.071 0.000 1.024 48 R CA 1.124 57.246 56.100 0.037 0.000 1.085 48 R CB 0.105 30.391 30.300 -0.023 0.000 0.963 48 R HN 0.964 nan 8.270 nan 0.000 0.426 49 G N 1.811 110.672 108.800 0.101 0.000 2.347 49 G HA2 -0.353 3.607 3.960 0.000 0.000 0.247 49 G HA3 -0.353 3.607 3.960 0.000 0.000 0.247 49 G C 0.134 175.206 174.900 0.286 0.000 1.037 49 G CA 0.089 45.303 45.100 0.189 0.000 0.622 49 G HN 0.577 nan 8.290 nan 0.000 0.521 50 F N 3.245 123.272 119.950 0.128 0.000 2.607 50 F HA 0.410 4.937 4.527 0.000 0.000 0.374 50 F C 1.118 176.961 175.800 0.071 0.000 1.104 50 F CA 1.040 59.101 58.000 0.101 0.000 1.296 50 F CB 0.537 39.578 39.000 0.068 0.000 1.085 50 F HN 0.352 nan 8.300 nan 0.000 0.584 51 E N 4.896 124.820 120.200 -0.460 0.000 4.129 51 E HA 0.465 4.815 4.350 0.000 0.000 0.222 51 E C 0.472 176.825 176.600 -0.411 0.000 1.179 51 E CA -0.254 55.988 56.400 -0.262 0.000 1.334 51 E CB 0.157 29.786 29.700 -0.118 0.000 1.202 51 E HN 0.996 nan 8.360 nan 0.000 0.428 52 G N 0.845 109.285 108.800 -0.599 0.000 2.593 52 G HA2 -0.366 3.594 3.960 0.000 0.000 0.237 52 G HA3 -0.366 3.594 3.960 0.000 0.000 0.237 52 G C 0.801 175.284 174.900 -0.695 0.000 1.312 52 G CA -0.267 44.613 45.100 -0.367 0.000 0.896 52 G HN 0.536 nan 8.290 nan 0.000 0.574 53 G N -0.335 108.308 108.800 -0.263 0.000 2.421 53 G HA2 0.201 4.162 3.960 0.000 0.000 0.217 53 G HA3 0.201 4.162 3.960 0.000 0.000 0.217 53 G C 0.952 175.723 174.900 -0.215 0.000 1.143 53 G CA 1.489 46.467 45.100 -0.204 0.000 0.784 53 G HN 1.087 nan 8.290 nan 0.000 0.541 54 Q N -0.260 119.426 119.800 -0.190 0.000 2.437 54 Q HA -0.020 4.320 4.340 0.000 0.000 0.363 54 Q C 0.323 176.222 176.000 -0.168 0.000 1.206 54 Q CA -0.094 55.620 55.803 -0.147 0.000 1.070 54 Q CB 0.191 28.854 28.738 -0.125 0.000 1.208 54 Q HN 0.272 nan 8.270 nan 0.000 0.423 55 M N 5.761 125.284 119.600 -0.129 0.000 2.217 55 M HA 0.265 4.745 4.480 0.000 0.000 0.352 55 M C -2.274 173.929 176.300 -0.162 0.000 1.376 55 M CA -1.390 53.823 55.300 -0.145 0.000 1.107 55 M CB 1.052 33.583 32.600 -0.115 0.000 1.723 55 M HN 0.366 nan 8.290 nan 0.000 0.461 56 P HA 0.048 nan 4.420 nan 0.000 0.275 56 P C 0.393 177.578 177.300 -0.190 0.000 1.227 56 P CA -0.448 62.525 63.100 -0.213 0.000 0.781 56 P CB 0.719 32.196 31.700 -0.372 0.000 0.906 57 L N 4.684 125.888 121.223 -0.032 0.000 2.030 57 L HA -0.233 4.107 4.340 0.000 0.000 0.222 57 L C 1.753 178.642 176.870 0.031 0.000 1.082 57 L CA 2.068 56.920 54.840 0.020 0.000 0.785 57 L CB -1.735 40.373 42.059 0.083 0.000 0.895 57 L HN 0.519 nan 8.230 nan 0.000 0.439 58 Y N -2.004 118.306 120.300 0.017 0.000 2.542 58 Y HA 0.136 4.686 4.550 0.000 0.000 0.326 58 Y C 1.711 177.625 175.900 0.023 0.000 1.218 58 Y CA 0.065 58.181 58.100 0.026 0.000 1.277 58 Y CB -0.426 38.049 38.460 0.025 0.000 1.064 58 Y HN 0.125 nan 8.280 nan 0.000 0.499 59 R N 0.094 120.422 120.500 -0.288 0.000 2.840 59 R HA 0.163 4.503 4.340 0.000 0.000 0.173 59 R C 1.939 178.167 176.300 -0.121 0.000 0.791 59 R CA 0.529 56.477 56.100 -0.253 0.000 1.069 59 R CB -0.007 30.053 30.300 -0.400 0.000 1.537 59 R HN 0.358 nan 8.270 nan 0.000 0.609 60 R N 0.736 121.171 120.500 -0.108 0.000 2.127 60 R HA -0.001 4.339 4.340 0.000 0.000 0.238 60 R C 0.266 176.554 176.300 -0.021 0.000 1.134 60 R CA 0.879 56.944 56.100 -0.058 0.000 0.975 60 R CB -0.347 29.923 30.300 -0.050 0.000 0.865 60 R HN -0.107 nan 8.270 nan 0.000 0.447 61 L N 2.777 124.000 121.223 0.000 0.000 2.326 61 L HA 0.306 4.647 4.340 0.000 0.000 0.278 61 L C -1.885 175.021 176.870 0.059 0.000 1.092 61 L CA -2.806 52.057 54.840 0.037 0.000 0.810 61 L CB 0.599 42.697 42.059 0.065 0.000 1.153 61 L HN -0.002 nan 8.230 nan 0.000 0.439 62 P HA 0.223 nan 4.420 nan 0.000 0.277 62 P C -0.831 176.570 177.300 0.167 0.000 1.240 62 P CA -0.622 62.534 63.100 0.093 0.000 0.798 62 P CB 0.986 32.734 31.700 0.080 0.000 0.979 63 K N 1.017 121.502 120.400 0.141 0.000 2.138 63 K HA 0.309 4.629 4.320 0.000 0.000 0.251 63 K C 0.388 177.139 176.600 0.251 0.000 1.015 63 K CA -0.028 56.344 56.287 0.143 0.000 0.917 63 K CB 0.273 32.806 32.500 0.055 0.000 1.021 63 K HN 0.579 nan 8.250 nan 0.000 0.485 64 F N -2.787 117.191 119.950 0.048 0.000 3.022 64 F HA 0.298 4.825 4.527 0.000 0.000 0.351 64 F C 0.612 176.460 175.800 0.081 0.000 1.170 64 F CA -0.809 57.224 58.000 0.056 0.000 1.066 64 F CB -0.367 38.660 39.000 0.045 0.000 1.297 64 F HN 0.613 nan 8.300 nan 0.000 0.519 65 G N 1.756 110.388 108.800 -0.279 0.000 2.268 65 G HA2 0.229 4.189 3.960 0.000 0.000 0.330 65 G HA3 0.229 4.189 3.960 0.000 0.000 0.330 65 G C -0.724 174.258 174.900 0.138 0.000 1.413 65 G CA 0.971 45.964 45.100 -0.178 0.000 1.094 65 G HN 0.969 nan 8.290 nan 0.000 0.581 66 F N -1.563 118.346 119.950 -0.068 0.000 2.449 66 F HA 0.047 4.574 4.527 0.000 0.000 0.275 66 F C -0.892 174.893 175.800 -0.024 0.000 0.856 66 F CA -0.698 57.287 58.000 -0.025 0.000 0.955 66 F CB -0.723 38.279 39.000 0.003 0.000 1.867 66 F HN 0.633 nan 8.300 nan 0.000 0.656 67 T N 5.612 120.218 114.554 0.086 0.000 2.824 67 T HA 0.481 4.831 4.350 0.000 0.000 0.280 67 T C 0.751 175.357 174.700 -0.156 0.000 0.995 67 T CA 0.384 62.400 62.100 -0.140 0.000 1.009 67 T CB 1.932 70.786 68.868 -0.023 0.000 0.955 67 T HN 0.730 nan 8.240 nan 0.000 0.452 68 S N 2.763 118.318 115.700 -0.241 0.000 2.345 68 S HA -0.005 4.465 4.470 0.000 0.000 0.219 68 S C 1.593 176.191 174.600 -0.002 0.000 1.031 68 S CA 1.379 59.478 58.200 -0.168 0.000 0.984 68 S CB -0.239 62.854 63.200 -0.179 0.000 0.874 68 S HN 0.842 nan 8.310 nan 0.000 0.451 69 R N -0.845 119.654 120.500 -0.001 0.000 1.611 69 R HA -0.206 4.134 4.340 0.000 0.000 0.098 69 R C 1.712 178.040 176.300 0.046 0.000 0.923 69 R CA 1.728 57.847 56.100 0.031 0.000 1.935 69 R CB -1.649 28.685 30.300 0.057 0.000 0.491 69 R HN 0.437 nan 8.270 nan 0.000 0.702 70 K N 1.074 121.509 120.400 0.059 0.000 2.057 70 K HA 0.024 4.344 4.320 0.000 0.000 0.207 70 K C 2.000 178.651 176.600 0.085 0.000 1.049 70 K CA 1.655 58.001 56.287 0.098 0.000 0.931 70 K CB -0.142 32.409 32.500 0.084 0.000 0.714 70 K HN 0.387 nan 8.250 nan 0.000 0.440 71 A N 0.876 123.713 122.820 0.030 0.000 1.978 71 A HA -0.104 4.216 4.320 0.000 0.000 0.220 71 A C 2.201 179.800 177.584 0.024 0.000 1.170 71 A CA 1.783 53.828 52.037 0.015 0.000 0.636 71 A CB -0.715 18.267 19.000 -0.031 0.000 0.810 71 A HN 0.467 nan 8.150 nan 0.000 0.448 72 A N -0.233 122.600 122.820 0.020 0.000 2.209 72 A HA 0.230 4.550 4.320 0.000 0.000 0.212 72 A C 1.429 179.026 177.584 0.022 0.000 1.158 72 A CA 1.107 53.152 52.037 0.014 0.000 0.742 72 A CB -0.678 18.326 19.000 0.007 0.000 0.790 72 A HN 1.023 nan 8.150 nan 0.000 0.472 73 I N -2.976 117.622 120.570 0.047 0.000 3.621 73 I HA 0.265 4.435 4.170 0.000 0.000 0.325 73 I C -0.164 176.006 176.117 0.088 0.000 1.554 73 I CA -0.153 61.169 61.300 0.036 0.000 1.053 73 I CB 0.439 38.444 38.000 0.010 0.000 1.302 73 I HN 0.026 nan 8.210 nan 0.000 0.518 74 T N -0.429 114.190 114.554 0.108 0.000 2.809 74 T HA 0.868 5.218 4.350 0.000 0.000 0.284 74 T C -0.322 174.422 174.700 0.073 0.000 0.992 74 T CA -0.476 61.709 62.100 0.141 0.000 0.957 74 T CB 2.222 71.180 68.868 0.151 0.000 0.942 74 T HN 0.305 nan 8.240 nan 0.000 0.439 75 A N 3.179 126.038 122.820 0.065 0.000 2.354 75 A HA 0.824 5.144 4.320 0.000 0.000 0.321 75 A C -0.053 177.552 177.584 0.035 0.000 1.125 75 A CA -1.101 50.958 52.037 0.037 0.000 0.799 75 A CB 1.100 20.114 19.000 0.023 0.000 1.293 75 A HN 0.996 nan 8.150 nan 0.000 0.452 76 E N 0.107 120.320 120.200 0.023 0.000 2.222 76 E HA 0.644 4.994 4.350 0.000 0.000 0.272 76 E C -1.589 175.020 176.600 0.015 0.000 0.982 76 E CA -0.628 55.783 56.400 0.019 0.000 0.842 76 E CB 1.451 31.159 29.700 0.013 0.000 1.144 76 E HN 0.254 nan 8.360 nan 0.000 0.397 77 I N 2.429 123.008 120.570 0.014 0.000 2.521 77 I HA 0.202 4.372 4.170 0.000 0.000 0.277 77 I C -0.035 176.087 176.117 0.009 0.000 1.054 77 I CA -0.447 60.860 61.300 0.011 0.000 1.117 77 I CB 1.162 39.170 38.000 0.013 0.000 1.217 77 I HN 0.436 nan 8.210 nan 0.000 0.469 78 R N 4.480 124.984 120.500 0.007 0.000 2.678 78 R HA 0.054 4.394 4.340 0.000 0.000 0.264 78 R C 1.029 177.332 176.300 0.005 0.000 0.995 78 R CA -0.027 56.076 56.100 0.005 0.000 1.098 78 R CB 0.586 30.888 30.300 0.004 0.000 0.949 78 R HN 0.588 nan 8.270 nan 0.000 0.422 79 L N 1.641 122.867 121.223 0.005 0.000 2.201 79 L HA -0.225 4.115 4.340 0.000 0.000 0.212 79 L C 2.624 179.496 176.870 0.003 0.000 1.105 79 L CA 1.589 56.431 54.840 0.004 0.000 0.775 79 L CB -0.501 41.561 42.059 0.004 0.000 0.913 79 L HN 0.832 nan 8.230 nan 0.000 0.440 80 S N -0.838 114.864 115.700 0.003 0.000 2.359 80 S HA -0.169 4.301 4.470 0.000 0.000 0.223 80 S C 0.893 175.494 174.600 0.002 0.000 1.039 80 S CA 0.882 59.083 58.200 0.002 0.000 1.042 80 S CB -0.673 62.528 63.200 0.002 0.000 0.915 80 S HN 0.356 nan 8.310 nan 0.000 0.439 81 D N 1.888 122.290 120.400 0.003 0.000 2.192 81 D HA 0.109 4.749 4.640 0.000 0.000 0.238 81 D C 1.629 177.931 176.300 0.003 0.000 1.348 81 D CA 0.822 54.824 54.000 0.002 0.000 0.938 81 D CB -0.006 40.796 40.800 0.003 0.000 1.256 81 D HN 0.592 nan 8.370 nan 0.000 0.529 82 L N -2.535 118.690 121.223 0.003 0.000 3.271 82 L HA -0.390 3.950 4.340 0.000 0.000 0.385 82 L C 1.460 178.332 176.870 0.003 0.000 0.696 82 L CA 1.954 56.796 54.840 0.003 0.000 3.118 82 L CB -1.553 40.509 42.059 0.005 0.000 0.639 82 L HN 0.412 nan 8.230 nan 0.000 0.752 83 A N 0.887 123.708 122.820 0.002 0.000 2.019 83 A HA -0.139 4.181 4.320 0.000 0.000 0.219 83 A C 1.631 179.216 177.584 0.001 0.000 1.164 83 A CA 1.793 53.831 52.037 0.002 0.000 0.644 83 A CB -0.481 18.520 19.000 0.002 0.000 0.805 83 A HN 0.766 nan 8.150 nan 0.000 0.449 84 K N -0.552 119.849 120.400 0.001 0.000 2.681 84 K HA 0.453 4.773 4.320 0.000 0.000 0.211 84 K C 0.389 176.989 176.600 0.000 0.000 1.075 84 K CA 0.080 56.367 56.287 0.000 0.000 1.141 84 K CB 0.491 32.991 32.500 0.000 0.000 0.896 84 K HN 0.017 nan 8.250 nan 0.000 0.470 85 V N 0.924 120.838 119.914 0.000 0.000 3.354 85 V HA -0.033 4.087 4.120 0.000 0.000 0.258 85 V C -0.069 176.025 176.094 -0.000 0.000 1.159 85 V CA 0.630 62.930 62.300 0.000 0.000 1.125 85 V CB -0.768 31.055 31.823 0.001 0.000 0.774 85 V HN 0.796 nan 8.190 nan 0.000 0.464 86 E N 0.102 120.302 120.200 -0.000 0.000 5.041 86 E HA -0.037 4.313 4.350 0.000 0.000 0.185 86 E C 0.078 176.678 176.600 -0.000 0.000 1.775 86 E CA 0.827 57.227 56.400 -0.000 0.000 1.128 86 E CB -1.314 28.386 29.700 -0.001 0.000 1.025 86 E HN 1.162 nan 8.360 nan 0.000 0.332 87 G N 1.953 110.753 108.800 0.000 0.000 2.978 87 G HA2 0.282 4.242 3.960 0.000 0.000 0.193 87 G HA3 0.282 4.242 3.960 0.000 0.000 0.193 87 G C 1.021 175.921 174.900 0.001 0.000 1.038 87 G CA 0.469 45.569 45.100 0.000 0.000 1.103 87 G HN 1.511 nan 8.290 nan 0.000 0.574 88 G N -0.677 108.124 108.800 0.001 0.000 3.404 88 G HA2 -0.206 3.754 3.960 0.000 0.000 0.321 88 G HA3 -0.206 3.754 3.960 0.000 0.000 0.321 88 G C 1.419 176.320 174.900 0.002 0.000 2.091 88 G CA 1.912 47.014 45.100 0.002 0.000 2.356 88 G HN 2.163 nan 8.290 nan 0.000 0.896 89 V N 1.234 121.149 119.914 0.002 0.000 2.465 89 V HA 0.593 4.713 4.120 0.000 0.000 0.279 89 V C 0.343 176.439 176.094 0.003 0.000 1.045 89 V CA -0.611 61.691 62.300 0.003 0.000 0.938 89 V CB 1.668 33.493 31.823 0.003 0.000 0.986 89 V HN 0.388 nan 8.190 nan 0.000 0.467 90 V N 7.563 127.480 119.914 0.005 0.000 2.353 90 V HA 0.318 4.438 4.120 0.000 0.000 0.264 90 V C 0.279 176.377 176.094 0.007 0.000 1.049 90 V CA -0.238 62.065 62.300 0.005 0.000 0.896 90 V CB 0.921 32.748 31.823 0.007 0.000 1.025 90 V HN 0.915 nan 8.190 nan 0.000 0.475 91 D N 2.801 123.203 120.400 0.004 0.000 2.332 91 D HA 0.324 4.964 4.640 0.000 0.000 0.252 91 D C 1.224 177.527 176.300 0.005 0.000 1.050 91 D CA -0.482 53.521 54.000 0.004 0.000 0.970 91 D CB 1.945 42.745 40.800 -0.000 0.000 1.141 91 D HN 0.291 nan 8.370 nan 0.000 0.485 92 L N 1.047 122.273 121.223 0.005 0.000 2.197 92 L HA -0.202 4.138 4.340 0.000 0.000 0.215 92 L C 1.551 178.413 176.870 -0.013 0.000 1.095 92 L CA 1.192 56.034 54.840 0.003 0.000 0.764 92 L CB -0.406 41.653 42.059 -0.000 0.000 0.897 92 L HN 0.459 nan 8.230 nan 0.000 0.436 93 N N -3.872 114.820 118.700 -0.014 0.000 3.464 93 N HA 0.143 4.883 4.740 0.000 0.000 0.335 93 N C 0.692 176.196 175.510 -0.010 0.000 1.489 93 N CA 0.270 53.309 53.050 -0.018 0.000 0.652 93 N CB 1.424 39.897 38.487 -0.023 0.000 2.334 93 N HN -0.205 nan 8.380 nan 0.000 0.560 94 T N 0.238 114.786 114.554 -0.010 0.000 12.892 94 T HA -0.198 4.152 4.350 0.000 0.000 0.418 94 T C 1.390 176.087 174.700 -0.005 0.000 1.450 94 T CA 1.857 63.953 62.100 -0.007 0.000 2.382 94 T CB -1.544 67.321 68.868 -0.004 0.000 2.816 94 T HN 0.475 nan 8.240 nan 0.000 0.702 95 L N 1.034 122.254 121.223 -0.004 0.000 2.043 95 L HA -0.184 4.156 4.340 0.000 0.000 0.212 95 L C 2.613 179.479 176.870 -0.006 0.000 1.075 95 L CA 2.469 57.307 54.840 -0.003 0.000 0.752 95 L CB -0.502 41.557 42.059 -0.001 0.000 0.891 95 L HN 0.368 nan 8.230 nan 0.000 0.432 96 K N -0.027 120.367 120.400 -0.010 0.000 2.044 96 K HA -0.248 4.072 4.320 0.000 0.000 0.210 96 K C 2.127 178.720 176.600 -0.011 0.000 1.049 96 K CA 1.716 57.994 56.287 -0.014 0.000 0.927 96 K CB -0.166 32.322 32.500 -0.020 0.000 0.713 96 K HN 0.329 nan 8.250 nan 0.000 0.443 97 A N 0.556 123.370 122.820 -0.010 0.000 1.930 97 A HA -0.043 4.277 4.320 0.000 0.000 0.217 97 A C 2.042 179.622 177.584 -0.006 0.000 1.175 97 A CA 1.698 53.730 52.037 -0.008 0.000 0.627 97 A CB -0.506 18.490 19.000 -0.008 0.000 0.815 97 A HN 0.418 nan 8.150 nan 0.000 0.443 98 A N -1.269 121.547 122.820 -0.005 0.000 2.276 98 A HA 0.269 4.589 4.320 0.000 0.000 0.212 98 A C 0.843 178.425 177.584 -0.004 0.000 1.230 98 A CA 0.699 52.734 52.037 -0.004 0.000 0.844 98 A CB -0.950 18.049 19.000 -0.003 0.000 0.860 98 A HN 0.692 nan 8.150 nan 0.000 0.486 99 N N -1.937 116.760 118.700 -0.005 0.000 2.741 99 N HA -0.227 4.513 4.740 0.000 0.000 0.251 99 N C 0.494 176.002 175.510 -0.004 0.000 1.112 99 N CA 1.321 54.367 53.050 -0.005 0.000 0.750 99 N CB -1.511 36.973 38.487 -0.005 0.000 1.119 99 N HN 0.819 nan 8.380 nan 0.000 0.561 100 I N -5.021 115.547 120.570 -0.004 0.000 3.941 100 I HA 0.320 4.490 4.170 0.000 0.000 0.321 100 I C 1.266 177.381 176.117 -0.002 0.000 1.284 100 I CA 0.093 61.392 61.300 -0.002 0.000 1.226 100 I CB 0.186 38.186 38.000 -0.000 0.000 1.045 100 I HN 0.024 nan 8.210 nan 0.000 0.420 101 I N 1.193 121.760 120.570 -0.004 0.000 3.393 101 I HA 0.586 4.756 4.170 0.000 0.000 0.250 101 I C 0.926 177.038 176.117 -0.008 0.000 1.122 101 I CA 0.546 61.843 61.300 -0.005 0.000 1.484 101 I CB 0.065 38.061 38.000 -0.007 0.000 1.468 101 I HN 0.365 nan 8.210 nan 0.000 0.461 102 G N 1.012 109.805 108.800 -0.013 0.000 3.400 102 G HA2 -0.075 3.885 3.960 0.000 0.000 0.679 102 G HA3 -0.075 3.885 3.960 0.000 0.000 0.679 102 G C 0.612 175.498 174.900 -0.023 0.000 1.239 102 G CA -0.234 44.857 45.100 -0.015 0.000 1.049 102 G HN 0.094 nan 8.290 nan 0.000 0.539 103 I N 0.938 121.495 120.570 -0.023 0.000 2.181 103 I HA -0.271 3.899 4.170 0.000 0.000 0.247 103 I C 2.673 178.767 176.117 -0.039 0.000 1.081 103 I CA 1.889 63.172 61.300 -0.028 0.000 1.340 103 I CB -0.127 37.859 38.000 -0.023 0.000 1.036 103 I HN 0.614 nan 8.210 nan 0.000 0.417 104 Q N 0.070 119.848 119.800 -0.036 0.000 2.437 104 Q HA -0.006 4.334 4.340 0.000 0.000 0.210 104 Q C 0.837 176.796 176.000 -0.069 0.000 0.972 104 Q CA 0.451 56.227 55.803 -0.045 0.000 0.903 104 Q CB 0.016 28.735 28.738 -0.031 0.000 0.967 104 Q HN 0.427 nan 8.270 nan 0.000 0.486 105 I N 1.375 121.904 120.570 -0.068 0.000 2.872 105 I HA -0.129 4.041 4.170 0.000 0.000 0.291 105 I C 1.318 177.324 176.117 -0.186 0.000 1.216 105 I CA 0.991 62.236 61.300 -0.091 0.000 1.424 105 I CB 0.510 38.477 38.000 -0.055 0.000 1.351 105 I HN 0.207 nan 8.210 nan 0.000 0.592 106 E N 3.685 123.689 120.200 -0.327 0.000 2.508 106 E HA 0.183 4.533 4.350 0.000 0.000 0.217 106 E C -0.992 175.030 176.600 -0.964 0.000 0.896 106 E CA 0.210 56.176 56.400 -0.723 0.000 1.118 106 E CB 0.835 29.902 29.700 -1.055 0.000 1.133 106 E HN 0.403 nan 8.360 nan 0.000 0.526 107 F N 0.128 120.078 119.950 -0.001 0.000 2.645 107 F HA 0.669 5.196 4.527 0.000 0.000 0.310 107 F C -0.721 175.078 175.800 -0.002 0.000 1.102 107 F CA -1.267 56.733 58.000 -0.001 0.000 0.952 107 F CB 1.920 40.920 39.000 -0.000 0.000 1.326 107 F HN -0.253 nan 8.300 nan 0.000 0.456 108 A N 1.913 124.854 122.820 0.202 0.000 2.532 108 A HA 0.666 4.986 4.320 0.000 0.000 0.296 108 A C -1.250 176.379 177.584 0.075 0.000 1.058 108 A CA -0.887 51.212 52.037 0.104 0.000 0.729 108 A CB 1.595 20.632 19.000 0.062 0.000 1.285 108 A HN 0.724 nan 8.150 nan 0.000 0.396 109 K N 0.754 121.184 120.400 0.051 0.000 2.240 109 K HA 0.686 5.006 4.320 0.000 0.000 0.237 109 K C 0.411 177.026 176.600 0.024 0.000 1.027 109 K CA -0.634 55.672 56.287 0.031 0.000 0.937 109 K CB 1.587 34.099 32.500 0.020 0.000 1.171 109 K HN 0.352 nan 8.250 nan 0.000 0.479 110 V N 0.297 120.221 119.914 0.017 0.000 2.840 110 V HA 0.123 4.243 4.120 0.000 0.000 0.234 110 V C -0.379 175.721 176.094 0.010 0.000 1.159 110 V CA 0.021 62.330 62.300 0.014 0.000 1.194 110 V CB -0.131 31.700 31.823 0.012 0.000 0.971 110 V HN 0.719 nan 8.190 nan 0.000 0.494 111 I N -0.744 119.831 120.570 0.008 0.000 8.403 111 I HA -0.152 4.018 4.170 0.000 0.000 0.183 111 I C -0.471 175.649 176.117 0.005 0.000 1.856 111 I CA 0.090 61.394 61.300 0.006 0.000 2.037 111 I CB -0.290 37.714 38.000 0.006 0.000 3.825 111 I HN 0.104 nan 8.210 nan 0.000 0.169 112 L N 5.525 126.750 121.223 0.004 0.000 2.384 112 L HA 0.434 4.774 4.340 0.000 0.000 0.258 112 L C 0.933 177.805 176.870 0.003 0.000 1.266 112 L CA 0.215 55.057 54.840 0.003 0.000 1.162 112 L CB 0.091 42.152 42.059 0.003 0.000 1.375 112 L HN 0.782 nan 8.230 nan 0.000 0.420 113 A N 3.177 125.999 122.820 0.003 0.000 3.159 113 A HA 0.525 4.845 4.320 0.000 0.000 0.301 113 A C 1.032 178.618 177.584 0.003 0.000 1.271 113 A CA 0.142 52.181 52.037 0.003 0.000 0.998 113 A CB -0.387 18.615 19.000 0.003 0.000 1.101 113 A HN 0.741 nan 8.150 nan 0.000 0.610 114 G N 0.633 109.434 108.800 0.002 0.000 3.032 114 G HA2 -0.056 3.904 3.960 0.000 0.000 0.348 114 G HA3 -0.056 3.904 3.960 0.000 0.000 0.348 114 G C -0.025 174.877 174.900 0.002 0.000 1.541 114 G CA 0.115 45.216 45.100 0.002 0.000 1.020 114 G HN 1.648 nan 8.290 nan 0.000 0.562 115 E N -3.596 116.606 120.200 0.002 0.000 2.689 115 E HA -0.002 4.348 4.350 0.000 0.000 0.165 115 E C -0.277 176.324 176.600 0.002 0.000 1.609 115 E CA 0.483 56.884 56.400 0.002 0.000 0.674 115 E CB -1.709 27.992 29.700 0.002 0.000 1.103 115 E HN 1.731 nan 8.360 nan 0.000 0.373 116 V N 1.563 121.478 119.914 0.002 0.000 2.638 116 V HA 0.561 4.681 4.120 0.000 0.000 0.306 116 V C 0.233 176.328 176.094 0.002 0.000 1.052 116 V CA 0.504 62.805 62.300 0.002 0.000 0.885 116 V CB 2.269 34.093 31.823 0.003 0.000 0.999 116 V HN 0.583 nan 8.190 nan 0.000 0.424 117 T N 2.659 117.214 114.554 0.002 0.000 3.393 117 T HA 0.156 4.506 4.350 0.000 0.000 0.231 117 T C 0.767 175.468 174.700 0.002 0.000 0.983 117 T CA 0.789 62.890 62.100 0.002 0.000 1.272 117 T CB 0.008 68.877 68.868 0.001 0.000 1.214 117 T HN 0.962 nan 8.240 nan 0.000 0.368 118 T N 3.406 117.961 114.554 0.002 0.000 2.939 118 T HA 0.128 4.478 4.350 0.000 0.000 0.312 118 T C -2.829 171.872 174.700 0.002 0.000 1.064 118 T CA -0.927 61.174 62.100 0.002 0.000 1.136 118 T CB -0.128 68.741 68.868 0.002 0.000 1.035 118 T HN -0.035 nan 8.240 nan 0.000 0.538 119 P HA 0.433 nan 4.420 nan 0.000 0.276 119 P C -0.931 176.371 177.300 0.003 0.000 1.243 119 P CA -0.481 62.620 63.100 0.002 0.000 0.768 119 P CB 0.807 32.508 31.700 0.002 0.000 0.856 120 V N 2.642 122.558 119.914 0.003 0.000 2.769 120 V HA 0.566 4.687 4.120 0.000 0.000 0.312 120 V C 0.188 176.285 176.094 0.004 0.000 1.061 120 V CA -0.519 61.784 62.300 0.003 0.000 0.931 120 V CB 2.336 34.161 31.823 0.004 0.000 1.010 120 V HN 0.485 nan 8.190 nan 0.000 0.433 121 T N 2.746 117.303 114.554 0.004 0.000 2.779 121 T HA 0.627 4.977 4.350 0.000 0.000 0.280 121 T C -1.091 173.613 174.700 0.006 0.000 0.987 121 T CA -0.402 61.701 62.100 0.005 0.000 0.966 121 T CB 1.250 70.121 68.868 0.005 0.000 0.933 121 T HN 0.795 nan 8.240 nan 0.000 0.442 122 V N 6.184 126.103 119.914 0.008 0.000 2.495 122 V HA 0.786 4.906 4.120 0.000 0.000 0.298 122 V C -0.690 175.411 176.094 0.012 0.000 1.031 122 V CA -1.022 61.284 62.300 0.010 0.000 0.871 122 V CB 1.605 33.435 31.823 0.011 0.000 0.988 122 V HN 1.003 nan 8.190 nan 0.000 0.432 123 R N 4.492 125.000 120.500 0.013 0.000 2.451 123 R HA 0.646 4.986 4.340 0.000 0.000 0.307 123 R C 0.688 177.001 176.300 0.021 0.000 0.965 123 R CA 0.468 56.578 56.100 0.015 0.000 0.865 123 R CB 1.375 31.682 30.300 0.012 0.000 1.174 123 R HN 1.562 nan 8.270 nan 0.000 0.455 124 G N 3.534 112.351 108.800 0.028 0.000 2.254 124 G HA2 -0.226 3.734 3.960 0.000 0.000 0.225 124 G HA3 -0.226 3.734 3.960 0.000 0.000 0.225 124 G C -0.046 174.887 174.900 0.056 0.000 1.003 124 G CA 0.024 45.148 45.100 0.041 0.000 0.622 124 G HN 0.432 nan 8.290 nan 0.000 0.507 125 L N 0.606 121.856 121.223 0.045 0.000 2.421 125 L HA 0.661 5.001 4.340 0.000 0.000 0.263 125 L C 1.296 178.191 176.870 0.042 0.000 1.122 125 L CA -0.974 53.897 54.840 0.053 0.000 0.804 125 L CB 0.653 42.736 42.059 0.040 0.000 1.150 125 L HN 0.182 nan 8.230 nan 0.000 0.457 126 R N 0.383 120.908 120.500 0.042 0.000 2.738 126 R HA 0.553 4.893 4.340 0.000 0.000 0.275 126 R C -0.966 175.345 176.300 0.018 0.000 1.121 126 R CA -0.190 55.923 56.100 0.022 0.000 1.207 126 R CB 1.157 31.464 30.300 0.012 0.000 1.141 126 R HN 0.423 nan 8.270 nan 0.000 0.571 127 V N 1.912 121.832 119.914 0.010 0.000 2.719 127 V HA 0.190 4.310 4.120 0.000 0.000 0.289 127 V C -0.544 175.553 176.094 0.005 0.000 1.167 127 V CA -0.329 61.976 62.300 0.009 0.000 0.929 127 V CB 1.408 33.237 31.823 0.010 0.000 1.050 127 V HN 1.030 nan 8.190 nan 0.000 0.448 128 T N 3.341 117.897 114.554 0.004 0.000 2.788 128 T HA 0.100 4.450 4.350 0.000 0.000 0.333 128 T C 1.206 175.907 174.700 0.002 0.000 1.090 128 T CA 0.748 62.849 62.100 0.002 0.000 1.094 128 T CB 0.459 69.329 68.868 0.002 0.000 0.999 128 T HN 0.839 nan 8.240 nan 0.000 0.549 129 K N 1.573 121.974 120.400 0.001 0.000 1.978 129 K HA -0.109 4.211 4.320 0.000 0.000 0.214 129 K C 2.640 179.241 176.600 0.002 0.000 1.049 129 K CA 1.638 57.925 56.287 0.001 0.000 0.939 129 K CB -1.190 31.310 32.500 0.000 0.000 0.721 129 K HN 0.826 nan 8.250 nan 0.000 0.441 130 G N 1.232 110.033 108.800 0.002 0.000 2.574 130 G HA2 -0.355 3.605 3.960 0.000 0.000 0.220 130 G HA3 -0.355 3.605 3.960 0.000 0.000 0.220 130 G C 1.635 176.537 174.900 0.003 0.000 1.173 130 G CA 1.555 46.656 45.100 0.002 0.000 0.772 130 G HN 0.427 nan 8.290 nan 0.000 0.585 131 A N 0.580 123.402 122.820 0.003 0.000 1.858 131 A HA -0.051 4.269 4.320 0.000 0.000 0.216 131 A C 2.332 179.919 177.584 0.004 0.000 1.190 131 A CA 2.073 54.112 52.037 0.004 0.000 0.617 131 A CB -0.622 18.381 19.000 0.005 0.000 0.827 131 A HN 0.397 nan 8.150 nan 0.000 0.443 132 R N -0.347 120.155 120.500 0.004 0.000 2.115 132 R HA -0.221 4.119 4.340 0.000 0.000 0.239 132 R C 2.327 178.629 176.300 0.003 0.000 1.133 132 R CA 2.035 58.137 56.100 0.004 0.000 0.935 132 R CB -0.605 29.697 30.300 0.003 0.000 0.853 132 R HN 0.448 nan 8.270 nan 0.000 0.433 133 A N 0.529 123.351 122.820 0.003 0.000 1.869 133 A HA -0.256 4.064 4.320 0.000 0.000 0.218 133 A C 2.414 180.000 177.584 0.002 0.000 1.203 133 A CA 2.419 54.457 52.037 0.002 0.000 0.638 133 A CB -1.256 17.745 19.000 0.002 0.000 0.831 133 A HN 0.642 nan 8.150 nan 0.000 0.450 134 A N -0.460 122.362 122.820 0.003 0.000 1.835 134 A HA -0.079 4.241 4.320 0.000 0.000 0.215 134 A C 2.069 179.655 177.584 0.003 0.000 1.199 134 A CA 1.735 53.773 52.037 0.003 0.000 0.615 134 A CB -0.839 18.163 19.000 0.003 0.000 0.838 134 A HN 0.470 nan 8.150 nan 0.000 0.444 135 I N 0.069 120.641 120.570 0.004 0.000 2.093 135 I HA -0.384 3.786 4.170 0.000 0.000 0.239 135 I C 2.551 178.671 176.117 0.003 0.000 1.026 135 I CA 2.373 63.676 61.300 0.004 0.000 1.295 135 I CB -0.536 37.467 38.000 0.005 0.000 1.007 135 I HN 0.470 nan 8.210 nan 0.000 0.401 136 E N 0.218 120.420 120.200 0.003 0.000 2.023 136 E HA -0.252 4.099 4.350 0.000 0.000 0.196 136 E C 2.137 178.739 176.600 0.003 0.000 1.003 136 E CA 1.411 57.812 56.400 0.003 0.000 0.809 136 E CB -0.392 29.310 29.700 0.003 0.000 0.755 136 E HN 0.564 nan 8.360 nan 0.000 0.449 137 A N 0.484 123.305 122.820 0.002 0.000 2.259 137 A HA 0.032 4.352 4.320 0.000 0.000 0.212 137 A C 1.585 179.170 177.584 0.002 0.000 1.178 137 A CA 1.205 53.243 52.037 0.002 0.000 0.734 137 A CB -0.241 18.760 19.000 0.002 0.000 0.774 137 A HN 0.233 nan 8.150 nan 0.000 0.481 138 A N -2.080 120.742 122.820 0.002 0.000 2.676 138 A HA 0.511 4.831 4.320 0.000 0.000 0.297 138 A C 1.310 178.895 177.584 0.002 0.000 1.132 138 A CA 0.696 52.734 52.037 0.002 0.000 0.972 138 A CB -0.646 18.356 19.000 0.002 0.000 1.197 138 A HN 1.722 nan 8.150 nan 0.000 0.524 139 G N -1.143 107.658 108.800 0.002 0.000 2.194 139 G HA2 -0.039 3.921 3.960 0.000 0.000 0.236 139 G HA3 -0.039 3.921 3.960 0.000 0.000 0.236 139 G C 0.817 175.719 174.900 0.003 0.000 0.987 139 G CA 0.127 45.228 45.100 0.002 0.000 0.635 139 G HN 1.533 nan 8.290 nan 0.000 0.520 140 G N -0.278 108.524 108.800 0.003 0.000 2.569 140 G HA2 0.551 4.511 3.960 0.000 0.000 0.249 140 G HA3 0.551 4.511 3.960 0.000 0.000 0.249 140 G C -0.258 174.644 174.900 0.004 0.000 1.216 140 G CA 0.592 45.694 45.100 0.003 0.000 0.845 140 G HN 0.646 nan 8.290 nan 0.000 0.568 141 K N 0.046 120.449 120.400 0.004 0.000 2.427 141 K HA 0.534 4.854 4.320 0.000 0.000 0.252 141 K C -0.914 175.689 176.600 0.006 0.000 0.931 141 K CA -0.685 55.605 56.287 0.005 0.000 0.793 141 K CB 1.348 33.851 32.500 0.004 0.000 1.211 141 K HN 0.319 nan 8.250 nan 0.000 0.426 142 I N 5.038 125.612 120.570 0.006 0.000 2.405 142 I HA 0.272 4.442 4.170 0.000 0.000 0.280 142 I C -0.144 175.978 176.117 0.008 0.000 1.027 142 I CA -0.698 60.607 61.300 0.008 0.000 1.161 142 I CB 1.217 39.222 38.000 0.008 0.000 1.300 142 I HN 0.594 nan 8.210 nan 0.000 0.463 143 E N 5.185 125.391 120.200 0.009 0.000 2.204 143 E HA 0.445 4.795 4.350 0.000 0.000 0.276 143 E C -0.705 175.902 176.600 0.013 0.000 0.974 143 E CA -0.852 55.554 56.400 0.010 0.000 0.815 143 E CB 1.732 31.438 29.700 0.009 0.000 1.119 143 E HN 0.601 nan 8.360 nan 0.000 0.393 144 E N 0.000 120.208 120.200 0.013 0.000 2.725 144 E HA 0.000 4.350 4.350 0.000 0.000 0.291 144 E CA 0.000 56.410 56.400 0.017 0.000 0.976 144 E CB 0.000 29.709 29.700 0.015 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440