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 1vi8_1_D DATA FIRST_RESID 0 DATA SEQUENCE SLIWKRKITL EALNAMGEGN MVGFLDIRFE HIGDDTLEAT MPVDSRTKQP DATA SEQUENCE FGLLHGGASV VLAESIGSVA GYLCTEGEQK VVGLEINANH VRSAREGRVR DATA SEQUENCE GVCKPLHLGS RHQVWQIEIF DEKGRLCCSS RLTTAILE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.529 174.600 -0.119 0.000 1.055 0 S CA 0.000 58.155 58.200 -0.076 0.000 1.107 0 S CB 0.000 63.148 63.200 -0.087 0.000 0.593 1 L N 6.684 127.841 121.223 -0.109 0.000 2.280 1 L HA 0.641 4.981 4.340 -0.000 0.000 0.287 1 L C 0.783 177.547 176.870 -0.177 0.000 1.023 1 L CA -0.289 54.464 54.840 -0.145 0.000 0.819 1 L CB 0.969 43.004 42.059 -0.040 0.000 1.212 1 L HN 0.808 nan 8.230 nan 0.000 0.420 2 I N 0.268 120.632 120.570 -0.343 0.000 3.265 2 I HA 0.192 4.362 4.170 -0.000 0.000 0.282 2 I C 0.209 176.270 176.117 -0.093 0.000 1.207 2 I CA -0.472 60.664 61.300 -0.274 0.000 1.449 2 I CB -0.260 37.504 38.000 -0.394 0.000 1.121 2 I HN 0.406 nan 8.210 nan 0.000 0.442 3 W N 3.251 124.560 121.300 0.015 0.000 2.314 3 W HA 0.074 4.734 4.660 -0.000 0.000 0.339 3 W C 1.267 177.765 176.519 -0.035 0.000 1.293 3 W CA -0.784 56.555 57.345 -0.009 0.000 1.288 3 W CB 0.401 29.846 29.460 -0.025 0.000 1.186 3 W HN -0.026 nan 8.180 nan 0.000 0.566 4 K N 2.164 122.691 120.400 0.212 0.000 2.365 4 K HA 0.189 4.509 4.320 -0.000 0.000 0.195 4 K C 0.565 177.169 176.600 0.007 0.000 1.079 4 K CA 0.481 56.810 56.287 0.069 0.000 0.979 4 K CB 0.400 32.911 32.500 0.019 0.000 0.929 4 K HN 0.471 nan 8.250 nan 0.000 0.523 5 R N 0.524 121.000 120.500 -0.040 0.000 2.828 5 R HA 0.338 4.678 4.340 -0.000 0.000 0.264 5 R C -0.488 175.746 176.300 -0.110 0.000 1.022 5 R CA -0.636 55.393 56.100 -0.118 0.000 1.021 5 R CB 1.616 31.758 30.300 -0.264 0.000 1.163 5 R HN -0.332 nan 8.270 nan 0.000 0.494 6 K N 1.199 121.535 120.400 -0.107 0.000 2.221 6 K HA 0.618 4.938 4.320 -0.000 0.000 0.258 6 K C -0.578 175.939 176.600 -0.139 0.000 0.944 6 K CA -0.649 55.572 56.287 -0.109 0.000 0.823 6 K CB 1.630 34.095 32.500 -0.058 0.000 1.113 6 K HN 0.588 nan 8.250 nan 0.000 0.431 7 I N 0.434 120.897 120.570 -0.180 0.000 3.021 7 I HA 0.503 4.673 4.170 -0.000 0.000 0.305 7 I C -1.153 174.859 176.117 -0.175 0.000 1.434 7 I CA -0.429 60.765 61.300 -0.177 0.000 0.969 7 I CB 2.644 40.507 38.000 -0.228 0.000 1.328 7 I HN 0.890 nan 8.210 nan 0.000 0.486 8 T N 2.140 116.606 114.554 -0.147 0.000 2.908 8 T HA 0.457 4.807 4.350 -0.000 0.000 0.290 8 T C 1.057 175.677 174.700 -0.133 0.000 1.034 8 T CA -0.817 61.213 62.100 -0.117 0.000 1.010 8 T CB 1.697 70.522 68.868 -0.071 0.000 1.068 8 T HN 0.558 nan 8.240 nan 0.000 0.481 9 L N 0.688 121.852 121.223 -0.097 0.000 2.137 9 L HA -0.127 4.213 4.340 -0.000 0.000 0.213 9 L C 3.395 180.224 176.870 -0.068 0.000 1.085 9 L CA 2.273 57.067 54.840 -0.076 0.000 0.760 9 L CB -1.331 40.733 42.059 0.008 0.000 0.893 9 L HN 1.031 nan 8.230 nan 0.000 0.434 10 E N 0.550 120.718 120.200 -0.053 0.000 2.023 10 E HA -0.244 4.106 4.350 -0.000 0.000 0.196 10 E C 2.316 178.878 176.600 -0.063 0.000 1.003 10 E CA 1.783 58.158 56.400 -0.042 0.000 0.809 10 E CB -0.930 28.750 29.700 -0.034 0.000 0.755 10 E HN 0.596 nan 8.360 nan 0.000 0.449 11 A N 0.286 123.053 122.820 -0.089 0.000 1.877 11 A HA 0.039 4.359 4.320 -0.000 0.000 0.216 11 A C 2.570 180.069 177.584 -0.142 0.000 1.186 11 A CA 1.551 53.527 52.037 -0.101 0.000 0.620 11 A CB -0.489 18.449 19.000 -0.103 0.000 0.822 11 A HN 0.471 nan 8.150 nan 0.000 0.443 12 L N -0.142 120.944 121.223 -0.229 0.000 1.944 12 L HA -0.278 4.062 4.340 -0.000 0.000 0.218 12 L C 2.334 179.084 176.870 -0.200 0.000 1.075 12 L CA 1.729 56.340 54.840 -0.381 0.000 0.767 12 L CB -0.837 40.759 42.059 -0.770 0.000 0.890 12 L HN 0.422 nan 8.230 nan 0.000 0.434 13 N N 0.007 118.664 118.700 -0.072 0.000 2.322 13 N HA -0.205 4.535 4.740 -0.000 0.000 0.189 13 N C 1.676 177.200 175.510 0.023 0.000 1.012 13 N CA 1.475 54.566 53.050 0.070 0.000 0.880 13 N CB -0.205 38.332 38.487 0.084 0.000 0.967 13 N HN 0.417 nan 8.380 nan 0.000 0.439 14 A N 1.100 123.906 122.820 -0.025 0.000 1.969 14 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 14 A C 2.321 179.888 177.584 -0.027 0.000 1.169 14 A CA 0.817 52.839 52.037 -0.025 0.000 0.635 14 A CB -0.348 18.628 19.000 -0.040 0.000 0.810 14 A HN 0.176 nan 8.150 nan 0.000 0.445 15 M N -0.507 119.066 119.600 -0.045 0.000 2.108 15 M HA -0.148 4.332 4.480 -0.000 0.000 0.261 15 M C 2.187 178.480 176.300 -0.013 0.000 1.066 15 M CA 1.559 56.831 55.300 -0.047 0.000 1.107 15 M CB -0.598 31.955 32.600 -0.078 0.000 1.356 15 M HN 0.495 nan 8.290 nan 0.000 0.406 16 G N 0.115 108.930 108.800 0.024 0.000 2.559 16 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.216 16 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.216 16 G C 0.156 175.063 174.900 0.011 0.000 1.126 16 G CA 0.079 45.198 45.100 0.031 0.000 0.778 16 G HN 0.470 nan 8.290 nan 0.000 0.543 17 E N -0.032 120.171 120.200 0.004 0.000 2.299 17 E HA 0.402 4.752 4.350 -0.000 0.000 0.272 17 E C 1.155 177.750 176.600 -0.008 0.000 1.043 17 E CA 0.391 56.790 56.400 -0.002 0.000 0.895 17 E CB 0.619 30.317 29.700 -0.004 0.000 1.011 17 E HN 0.212 nan 8.360 nan 0.000 0.432 18 G N 3.485 112.281 108.800 -0.008 0.000 2.195 18 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.224 18 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.224 18 G C -0.049 174.844 174.900 -0.011 0.000 0.990 18 G CA 0.222 45.316 45.100 -0.010 0.000 0.639 18 G HN 0.668 nan 8.290 nan 0.000 0.514 19 N N -1.794 116.900 118.700 -0.010 0.000 2.831 19 N HA 0.644 5.384 4.740 -0.000 0.000 0.276 19 N C 1.084 176.588 175.510 -0.010 0.000 1.416 19 N CA -0.222 52.821 53.050 -0.011 0.000 0.799 19 N CB 0.367 38.846 38.487 -0.014 0.000 1.554 19 N HN 0.077 nan 8.380 nan 0.000 0.541 20 M N 0.180 119.772 119.600 -0.013 0.000 2.147 20 M HA -0.284 4.195 4.480 -0.000 0.000 0.253 20 M C 0.761 177.052 176.300 -0.014 0.000 1.075 20 M CA 2.291 57.581 55.300 -0.016 0.000 1.085 20 M CB -0.460 32.128 32.600 -0.020 0.000 1.305 20 M HN 0.461 nan 8.290 nan 0.000 0.409 21 V N 0.509 120.419 119.914 -0.006 0.000 2.317 21 V HA -0.285 3.835 4.120 -0.000 0.000 0.251 21 V C 2.572 178.666 176.094 0.001 0.000 1.065 21 V CA 2.196 64.496 62.300 0.001 0.000 1.049 21 V CB -2.172 29.668 31.823 0.029 0.000 0.651 21 V HN 0.788 nan 8.190 nan 0.000 0.450 22 G N -0.820 107.982 108.800 0.003 0.000 2.484 22 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.215 22 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.215 22 G C 1.459 176.357 174.900 -0.005 0.000 1.219 22 G CA 1.258 46.360 45.100 0.003 0.000 0.791 22 G HN 0.641 nan 8.290 nan 0.000 0.550 23 F N 0.546 120.491 119.950 -0.009 0.000 2.717 23 F HA 0.530 5.057 4.527 -0.000 0.000 0.296 23 F C 1.829 177.619 175.800 -0.017 0.000 1.268 23 F CA 0.831 58.824 58.000 -0.013 0.000 1.466 23 F CB -0.774 38.217 39.000 -0.015 0.000 1.120 23 F HN 0.208 nan 8.300 nan 0.000 0.596 24 L N -1.241 119.971 121.223 -0.018 0.000 3.174 24 L HA 0.160 4.500 4.340 -0.000 0.000 0.283 24 L C 0.686 177.543 176.870 -0.022 0.000 1.187 24 L CA 0.305 55.131 54.840 -0.023 0.000 1.018 24 L CB 0.394 42.434 42.059 -0.032 0.000 1.433 24 L HN 0.368 nan 8.230 nan 0.000 0.593 25 D N 2.149 122.540 120.400 -0.015 0.000 2.716 25 D HA -0.185 4.455 4.640 -0.000 0.000 0.239 25 D C -0.215 176.070 176.300 -0.025 0.000 1.125 25 D CA 0.462 54.455 54.000 -0.012 0.000 0.681 25 D CB -0.646 40.148 40.800 -0.009 0.000 1.070 25 D HN 0.254 nan 8.370 nan 0.000 0.432 26 I N 2.253 122.801 120.570 -0.036 0.000 2.301 26 I HA 0.164 4.334 4.170 -0.000 0.000 0.292 26 I C 1.026 177.095 176.117 -0.080 0.000 1.046 26 I CA -0.278 60.968 61.300 -0.090 0.000 1.282 26 I CB 0.669 38.591 38.000 -0.129 0.000 1.409 26 I HN 0.019 nan 8.210 nan 0.000 0.484 27 R N 5.566 126.016 120.500 -0.083 0.000 2.480 27 R HA 0.562 4.902 4.340 -0.000 0.000 0.306 27 R C -1.240 175.043 176.300 -0.027 0.000 0.958 27 R CA -0.722 55.388 56.100 0.016 0.000 0.861 27 R CB 1.177 31.506 30.300 0.047 0.000 1.171 27 R HN 0.120 nan 8.270 nan 0.000 0.445 28 F N 1.489 121.439 119.950 0.000 0.000 2.444 28 F HA 0.147 4.674 4.527 -0.000 0.000 0.331 28 F C 1.017 176.834 175.800 0.029 0.000 1.167 28 F CA -0.028 57.977 58.000 0.010 0.000 1.262 28 F CB 0.750 39.740 39.000 -0.017 0.000 1.196 28 F HN 0.653 nan 8.300 nan 0.000 0.583 29 E N -0.334 120.002 120.200 0.228 0.000 2.933 29 E HA 0.115 4.465 4.350 -0.000 0.000 0.175 29 E C -0.813 175.932 176.600 0.242 0.000 0.932 29 E CA -0.190 56.314 56.400 0.174 0.000 1.340 29 E CB 0.540 30.304 29.700 0.107 0.000 1.025 29 E HN 0.632 nan 8.360 nan 0.000 0.461 30 H N 0.078 119.223 119.070 0.124 0.000 2.988 30 H HA 0.293 4.849 4.556 -0.000 0.000 0.284 30 H C -1.726 173.684 175.328 0.137 0.000 1.284 30 H CA -0.600 55.514 56.048 0.111 0.000 1.431 30 H CB 1.195 31.020 29.762 0.105 0.000 1.954 30 H HN 0.043 nan 8.280 nan 0.000 0.509 31 I N 3.932 124.292 120.570 -0.350 0.000 2.714 31 I HA 0.234 4.404 4.170 -0.000 0.000 0.274 31 I C 0.749 176.725 176.117 -0.234 0.000 1.261 31 I CA -0.361 60.810 61.300 -0.216 0.000 1.008 31 I CB 1.190 39.104 38.000 -0.142 0.000 1.289 31 I HN 0.589 nan 8.210 nan 0.000 0.529 32 G N 2.005 110.570 108.800 -0.393 0.000 2.611 32 G HA2 0.088 4.048 3.960 -0.000 0.000 0.273 32 G HA3 0.088 4.048 3.960 -0.000 0.000 0.273 32 G C 0.455 175.457 174.900 0.170 0.000 1.305 32 G CA -0.094 44.948 45.100 -0.097 0.000 1.010 32 G HN 0.477 nan 8.290 nan 0.000 0.509 33 D N -0.292 120.143 120.400 0.059 0.000 2.178 33 D HA -0.040 4.600 4.640 -0.000 0.000 0.202 33 D C 0.929 176.985 176.300 -0.407 0.000 0.974 33 D CA 1.615 55.586 54.000 -0.049 0.000 0.841 33 D CB 0.178 40.953 40.800 -0.041 0.000 0.953 33 D HN 0.528 nan 8.370 nan 0.000 0.478 34 D N -1.522 118.684 120.400 -0.324 0.000 2.785 34 D HA 0.116 4.756 4.640 -0.000 0.000 0.324 34 D C -0.547 175.625 176.300 -0.213 0.000 1.523 34 D CA -0.391 53.324 54.000 -0.476 0.000 0.789 34 D CB -0.050 40.580 40.800 -0.285 0.000 1.171 34 D HN -0.237 nan 8.370 nan 0.000 0.447 35 T N 0.215 114.756 114.554 -0.021 0.000 2.923 35 T HA 0.590 4.940 4.350 -0.000 0.000 0.311 35 T C -1.764 173.137 174.700 0.335 0.000 1.183 35 T CA -0.661 61.541 62.100 0.169 0.000 1.020 35 T CB 2.201 71.157 68.868 0.146 0.000 1.165 35 T HN 0.087 nan 8.240 nan 0.000 0.482 36 L N 2.089 123.504 121.223 0.319 0.000 2.476 36 L HA 0.611 4.951 4.340 -0.000 0.000 0.269 36 L C -0.818 176.191 176.870 0.231 0.000 0.965 36 L CA -0.203 54.808 54.840 0.285 0.000 0.845 36 L CB 1.732 43.975 42.059 0.306 0.000 1.259 36 L HN 0.680 nan 8.230 nan 0.000 0.403 37 E N 2.773 123.113 120.200 0.234 0.000 2.249 37 E HA 0.944 5.294 4.350 -0.000 0.000 0.263 37 E C -1.221 175.430 176.600 0.086 0.000 0.950 37 E CA -0.952 55.556 56.400 0.181 0.000 0.827 37 E CB 2.208 32.042 29.700 0.223 0.000 1.220 37 E HN 0.768 nan 8.360 nan 0.000 0.411 38 A N 0.546 123.345 122.820 -0.034 0.000 2.597 38 A HA 0.604 4.924 4.320 -0.000 0.000 0.292 38 A C -0.858 176.655 177.584 -0.118 0.000 1.057 38 A CA -0.667 51.243 52.037 -0.211 0.000 0.674 38 A CB 1.475 20.083 19.000 -0.653 0.000 1.278 38 A HN 0.567 nan 8.150 nan 0.000 0.416 39 T N -1.306 113.177 114.554 -0.118 0.000 2.888 39 T HA 0.858 5.208 4.350 -0.000 0.000 0.288 39 T C -0.319 174.335 174.700 -0.075 0.000 1.063 39 T CA -0.470 61.595 62.100 -0.058 0.000 1.010 39 T CB 1.738 70.597 68.868 -0.016 0.000 1.214 39 T HN 1.766 nan 8.240 nan 0.000 0.533 40 M N 1.483 121.059 119.600 -0.041 0.000 2.490 40 M HA 0.445 4.925 4.480 -0.000 0.000 0.286 40 M C -2.938 173.352 176.300 -0.017 0.000 1.185 40 M CA -1.729 53.548 55.300 -0.039 0.000 0.912 40 M CB 2.510 35.081 32.600 -0.049 0.000 1.744 40 M HN 0.532 nan 8.290 nan 0.000 0.494 41 P HA 0.298 nan 4.420 nan 0.000 0.312 41 P C -1.085 176.215 177.300 -0.001 0.000 1.307 41 P CA -0.233 62.864 63.100 -0.005 0.000 0.738 41 P CB 0.673 32.370 31.700 -0.005 0.000 1.422 42 V N 0.546 120.462 119.914 0.003 0.000 2.818 42 V HA 0.228 4.348 4.120 -0.000 0.000 0.256 42 V C -0.562 175.538 176.094 0.010 0.000 0.925 42 V CA -0.372 61.934 62.300 0.009 0.000 0.908 42 V CB 0.588 32.419 31.823 0.012 0.000 1.052 42 V HN 0.764 nan 8.190 nan 0.000 0.498 43 D N 2.035 122.440 120.400 0.009 0.000 3.225 43 D HA 0.228 4.868 4.640 -0.000 0.000 0.294 43 D C 1.236 177.542 176.300 0.010 0.000 1.306 43 D CA 0.327 54.332 54.000 0.008 0.000 1.019 43 D CB 0.621 41.422 40.800 0.003 0.000 1.344 43 D HN 0.254 nan 8.370 nan 0.000 0.615 44 S N -1.516 114.186 115.700 0.004 0.000 2.805 44 S HA 0.081 4.551 4.470 -0.000 0.000 0.230 44 S C 0.841 175.442 174.600 0.000 0.000 0.968 44 S CA 0.204 58.406 58.200 0.003 0.000 0.976 44 S CB -0.574 62.624 63.200 -0.003 0.000 0.787 44 S HN 0.438 nan 8.310 nan 0.000 0.533 45 R N -0.200 120.300 120.500 -0.001 0.000 2.561 45 R HA 0.105 4.445 4.340 -0.000 0.000 0.213 45 R C 0.703 176.990 176.300 -0.021 0.000 0.885 45 R CA 0.988 57.080 56.100 -0.014 0.000 1.002 45 R CB 0.269 30.559 30.300 -0.017 0.000 1.432 45 R HN 0.577 nan 8.270 nan 0.000 0.651 46 T N -0.878 113.674 114.554 -0.004 0.000 3.308 46 T HA 0.437 4.787 4.350 -0.000 0.000 0.270 46 T C -0.120 174.616 174.700 0.060 0.000 0.992 46 T CA -0.456 61.647 62.100 0.003 0.000 0.931 46 T CB 0.157 69.023 68.868 -0.003 0.000 1.142 46 T HN -0.146 nan 8.240 nan 0.000 0.525 47 K N 1.108 121.559 120.400 0.084 0.000 2.477 47 K HA 0.531 4.851 4.320 -0.000 0.000 0.255 47 K C -0.735 175.971 176.600 0.176 0.000 0.952 47 K CA -0.953 55.403 56.287 0.114 0.000 0.826 47 K CB 2.155 34.693 32.500 0.063 0.000 1.331 47 K HN 0.223 nan 8.250 nan 0.000 0.437 48 Q N 0.218 120.110 119.800 0.152 0.000 2.171 48 Q HA 0.345 4.685 4.340 -0.000 0.000 0.217 48 Q C -2.271 173.800 176.000 0.119 0.000 0.995 48 Q CA -1.766 54.128 55.803 0.150 0.000 0.979 48 Q CB -0.268 28.470 28.738 -0.001 0.000 1.152 48 Q HN 0.185 nan 8.270 nan 0.000 0.525 49 P HA -0.065 nan 4.420 nan 0.000 0.240 49 P C -0.857 176.157 177.300 -0.477 0.000 1.186 49 P CA 1.129 64.115 63.100 -0.190 0.000 0.755 49 P CB -0.023 31.507 31.700 -0.282 0.000 0.870 50 F N -2.590 117.348 119.950 -0.020 0.000 2.772 50 F HA 0.406 4.933 4.527 -0.000 0.000 0.316 50 F C 1.461 177.250 175.800 -0.018 0.000 1.114 50 F CA -0.154 57.834 58.000 -0.021 0.000 1.191 50 F CB -0.154 38.828 39.000 -0.031 0.000 1.065 50 F HN -0.125 nan 8.300 nan 0.000 0.534 51 G N 1.841 110.708 108.800 0.113 0.000 2.256 51 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.272 51 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.272 51 G C -0.465 174.475 174.900 0.066 0.000 1.076 51 G CA -0.033 45.109 45.100 0.070 0.000 0.882 51 G HN 0.311 nan 8.290 nan 0.000 0.497 52 L N -0.755 120.508 121.223 0.067 0.000 2.388 52 L HA 0.581 4.921 4.340 -0.000 0.000 0.264 52 L C 0.507 177.387 176.870 0.017 0.000 0.998 52 L CA -1.563 53.294 54.840 0.028 0.000 0.817 52 L CB 1.802 43.863 42.059 0.004 0.000 1.338 52 L HN 0.139 nan 8.230 nan 0.000 0.414 53 L N 3.154 124.378 121.223 0.002 0.000 2.660 53 L HA -0.004 4.336 4.340 -0.000 0.000 0.272 53 L C 0.373 177.238 176.870 -0.008 0.000 1.194 53 L CA 0.647 55.491 54.840 0.006 0.000 0.945 53 L CB -0.481 41.570 42.059 -0.012 0.000 1.212 53 L HN 0.420 nan 8.230 nan 0.000 0.490 54 H N 4.074 123.106 119.070 -0.065 0.000 2.928 54 H HA 0.052 4.608 4.556 -0.000 0.000 0.338 54 H C 1.138 176.369 175.328 -0.162 0.000 1.047 54 H CA 0.903 56.901 56.048 -0.083 0.000 1.435 54 H CB 1.331 31.071 29.762 -0.037 0.000 1.428 54 H HN 0.853 nan 8.280 nan 0.000 0.590 55 G N 3.311 112.037 108.800 -0.125 0.000 2.422 55 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 55 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 55 G C 1.668 176.649 174.900 0.136 0.000 1.146 55 G CA 0.530 45.392 45.100 -0.397 0.000 0.769 55 G HN 0.705 nan 8.290 nan 0.000 0.547 56 G N 0.956 110.004 108.800 0.413 0.000 2.422 56 G HA2 0.085 4.045 3.960 -0.000 0.000 0.218 56 G HA3 0.085 4.045 3.960 -0.000 0.000 0.218 56 G C 1.987 176.911 174.900 0.040 0.000 1.140 56 G CA 1.393 46.602 45.100 0.181 0.000 0.775 56 G HN 0.612 nan 8.290 nan 0.000 0.545 57 A N 0.746 123.572 122.820 0.010 0.000 1.902 57 A HA 0.025 4.345 4.320 -0.000 0.000 0.217 57 A C 2.681 180.269 177.584 0.007 0.000 1.181 57 A CA 2.171 54.191 52.037 -0.029 0.000 0.623 57 A CB -0.590 18.400 19.000 -0.016 0.000 0.818 57 A HN 0.293 nan 8.150 nan 0.000 0.443 58 S N -0.539 115.186 115.700 0.040 0.000 2.382 58 S HA -0.117 4.353 4.470 -0.000 0.000 0.228 58 S C 1.877 176.512 174.600 0.059 0.000 1.027 58 S CA 1.442 59.671 58.200 0.049 0.000 0.991 58 S CB -0.352 62.900 63.200 0.087 0.000 0.823 58 S HN 0.366 nan 8.310 nan 0.000 0.469 59 V N 1.245 121.214 119.914 0.092 0.000 2.427 59 V HA -0.098 4.022 4.120 -0.000 0.000 0.248 59 V C 2.262 178.374 176.094 0.031 0.000 1.051 59 V CA 1.167 63.510 62.300 0.070 0.000 1.048 59 V CB -0.739 31.137 31.823 0.089 0.000 0.666 59 V HN 0.322 nan 8.190 nan 0.000 0.456 60 V N -0.076 119.846 119.914 0.013 0.000 2.332 60 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 60 V C 2.396 178.478 176.094 -0.019 0.000 1.055 60 V CA 2.192 64.486 62.300 -0.010 0.000 1.038 60 V CB -0.588 31.216 31.823 -0.031 0.000 0.651 60 V HN 0.513 nan 8.190 nan 0.000 0.450 61 L N 0.649 121.856 121.223 -0.026 0.000 2.056 61 L HA -0.042 4.298 4.340 -0.000 0.000 0.207 61 L C 2.431 179.273 176.870 -0.046 0.000 1.078 61 L CA 2.323 57.131 54.840 -0.053 0.000 0.749 61 L CB -1.005 41.023 42.059 -0.052 0.000 0.901 61 L HN 0.216 nan 8.230 nan 0.000 0.433 62 A N -0.725 122.087 122.820 -0.013 0.000 1.858 62 A HA -0.276 4.044 4.320 -0.000 0.000 0.216 62 A C 2.332 179.918 177.584 0.003 0.000 1.190 62 A CA 1.839 53.877 52.037 0.002 0.000 0.617 62 A CB -0.848 18.167 19.000 0.025 0.000 0.827 62 A HN 0.580 nan 8.150 nan 0.000 0.443 63 E N -0.179 120.028 120.200 0.012 0.000 2.051 63 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 63 E C 2.220 178.820 176.600 0.000 0.000 0.991 63 E CA 1.382 57.792 56.400 0.016 0.000 0.799 63 E CB -0.122 29.593 29.700 0.024 0.000 0.748 63 E HN 0.548 nan 8.360 nan 0.000 0.449 64 S N 0.402 116.099 115.700 -0.005 0.000 2.365 64 S HA -0.211 4.259 4.470 -0.000 0.000 0.225 64 S C 1.936 176.561 174.600 0.041 0.000 1.039 64 S CA 1.528 59.734 58.200 0.011 0.000 1.033 64 S CB -0.309 62.883 63.200 -0.013 0.000 0.887 64 S HN 0.313 nan 8.310 nan 0.000 0.447 65 I N 1.099 121.665 120.570 -0.006 0.000 2.252 65 I HA -0.094 4.076 4.170 -0.000 0.000 0.245 65 I C 2.741 178.811 176.117 -0.078 0.000 1.102 65 I CA 1.129 62.449 61.300 0.034 0.000 1.385 65 I CB -0.947 37.032 38.000 -0.035 0.000 1.064 65 I HN 0.373 nan 8.210 nan 0.000 0.414 66 G N 0.220 108.935 108.800 -0.143 0.000 2.422 66 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 66 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 66 G C 1.758 176.442 174.900 -0.360 0.000 1.146 66 G CA 0.958 45.841 45.100 -0.361 0.000 0.769 66 G HN 0.344 nan 8.290 nan 0.000 0.547 67 S N 0.162 115.790 115.700 -0.120 0.000 2.353 67 S HA -0.179 4.291 4.470 -0.000 0.000 0.222 67 S C 2.731 177.311 174.600 -0.033 0.000 1.035 67 S CA 1.889 60.064 58.200 -0.041 0.000 1.025 67 S CB -0.599 62.599 63.200 -0.004 0.000 0.902 67 S HN 0.526 nan 8.310 nan 0.000 0.440 68 V N 1.005 120.897 119.914 -0.037 0.000 2.295 68 V HA -0.076 4.044 4.120 -0.000 0.000 0.246 68 V C 2.397 178.461 176.094 -0.049 0.000 1.049 68 V CA 1.557 63.847 62.300 -0.017 0.000 1.024 68 V CB -1.634 30.140 31.823 -0.081 0.000 0.648 68 V HN 0.420 nan 8.190 nan 0.000 0.447 69 A N 1.490 124.183 122.820 -0.211 0.000 1.917 69 A HA -0.055 4.265 4.320 -0.000 0.000 0.219 69 A C 2.425 179.958 177.584 -0.086 0.000 1.182 69 A CA 2.406 54.278 52.037 -0.276 0.000 0.633 69 A CB -1.626 16.938 19.000 -0.726 0.000 0.819 69 A HN 0.777 nan 8.150 nan 0.000 0.448 70 G N -1.906 106.797 108.800 -0.162 0.000 2.422 70 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.218 70 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.218 70 G C 1.533 176.618 174.900 0.308 0.000 1.146 70 G CA 1.264 46.599 45.100 0.392 0.000 0.769 70 G HN 0.617 nan 8.290 nan 0.000 0.547 71 Y N 1.304 121.647 120.300 0.072 0.000 2.145 71 Y HA -0.000 4.550 4.550 -0.000 0.000 0.286 71 Y C 2.381 178.310 175.900 0.049 0.000 1.145 71 Y CA 1.153 59.278 58.100 0.041 0.000 1.148 71 Y CB -0.345 38.098 38.460 -0.029 0.000 0.981 71 Y HN 0.094 nan 8.280 nan 0.000 0.507 72 L N -0.765 120.378 121.223 -0.133 0.000 2.549 72 L HA -0.205 4.135 4.340 -0.000 0.000 0.230 72 L C 1.500 178.422 176.870 0.086 0.000 1.162 72 L CA 0.556 55.267 54.840 -0.215 0.000 0.834 72 L CB -0.611 41.227 42.059 -0.368 0.000 0.947 72 L HN 0.358 nan 8.230 nan 0.000 0.452 73 C N -0.772 118.648 119.300 0.199 0.000 2.780 73 C HA 0.155 4.615 4.460 -0.000 0.000 0.287 73 C C 1.518 176.556 174.990 0.080 0.000 1.288 73 C CA -0.230 58.927 59.018 0.232 0.000 1.713 73 C CB -1.066 26.887 27.740 0.354 0.000 1.955 73 C HN 0.513 nan 8.230 nan 0.000 0.613 74 T N -2.044 112.497 114.554 -0.021 0.000 2.927 74 T HA 0.646 4.996 4.350 -0.000 0.000 0.286 74 T C -0.964 173.683 174.700 -0.089 0.000 1.040 74 T CA -0.448 61.632 62.100 -0.035 0.000 1.010 74 T CB 1.933 70.802 68.868 0.000 0.000 1.177 74 T HN 0.307 nan 8.240 nan 0.000 0.546 75 E N -0.878 119.295 120.200 -0.045 0.000 2.312 75 E HA 0.556 4.906 4.350 -0.000 0.000 0.267 75 E C 0.802 177.393 176.600 -0.015 0.000 0.894 75 E CA -0.481 55.895 56.400 -0.041 0.000 0.773 75 E CB 1.723 31.412 29.700 -0.019 0.000 1.241 75 E HN 1.121 nan 8.360 nan 0.000 0.432 76 G N 2.025 110.818 108.800 -0.011 0.000 2.660 76 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.321 76 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.321 76 G C 0.589 175.515 174.900 0.043 0.000 1.246 76 G CA 0.509 45.618 45.100 0.014 0.000 1.000 76 G HN 0.625 nan 8.290 nan 0.000 0.550 77 E N 2.055 122.282 120.200 0.045 0.000 2.502 77 E HA 0.065 4.415 4.350 -0.000 0.000 0.194 77 E C 1.514 178.160 176.600 0.077 0.000 1.062 77 E CA 0.345 56.781 56.400 0.060 0.000 0.867 77 E CB -0.043 29.682 29.700 0.042 0.000 0.888 77 E HN 0.658 nan 8.360 nan 0.000 0.510 78 Q N 0.775 120.620 119.800 0.075 0.000 2.474 78 Q HA 0.166 4.506 4.340 -0.000 0.000 0.256 78 Q C -0.037 176.054 176.000 0.151 0.000 1.048 78 Q CA 0.814 56.670 55.803 0.088 0.000 0.922 78 Q CB 0.718 29.494 28.738 0.063 0.000 1.288 78 Q HN -0.069 nan 8.270 nan 0.000 0.484 79 K N -0.203 120.284 120.400 0.146 0.000 2.555 79 K HA 0.584 4.904 4.320 -0.000 0.000 0.279 79 K C -1.444 175.249 176.600 0.156 0.000 0.986 79 K CA -0.750 55.646 56.287 0.181 0.000 0.880 79 K CB 1.936 34.501 32.500 0.109 0.000 1.474 79 K HN 0.452 nan 8.250 nan 0.000 0.433 80 V N -1.752 118.260 119.914 0.163 0.000 2.823 80 V HA 0.836 4.956 4.120 -0.000 0.000 0.312 80 V C -0.640 175.520 176.094 0.110 0.000 1.072 80 V CA -0.840 61.550 62.300 0.150 0.000 0.937 80 V CB 1.582 33.524 31.823 0.198 0.000 1.013 80 V HN 0.566 nan 8.190 nan 0.000 0.430 81 V N 0.426 120.404 119.914 0.106 0.000 2.577 81 V HA 0.940 5.060 4.120 -0.000 0.000 0.303 81 V C 0.508 176.660 176.094 0.096 0.000 1.042 81 V CA -0.019 62.329 62.300 0.081 0.000 0.872 81 V CB 1.029 32.889 31.823 0.063 0.000 0.998 81 V HN 1.479 nan 8.190 nan 0.000 0.423 82 G N 3.171 112.022 108.800 0.085 0.000 2.365 82 G HA2 0.431 4.391 3.960 -0.000 0.000 0.249 82 G HA3 0.431 4.391 3.960 -0.000 0.000 0.249 82 G C 0.235 175.184 174.900 0.082 0.000 1.288 82 G CA -0.285 44.873 45.100 0.096 0.000 0.887 82 G HN 0.883 nan 8.290 nan 0.000 0.524 83 L N 0.883 122.161 121.223 0.092 0.000 2.347 83 L HA 0.341 4.681 4.340 -0.000 0.000 0.196 83 L C 0.958 177.864 176.870 0.060 0.000 1.072 83 L CA 0.470 55.352 54.840 0.070 0.000 0.817 83 L CB 0.178 42.279 42.059 0.071 0.000 1.029 83 L HN 0.570 nan 8.230 nan 0.000 0.478 84 E N 0.095 120.338 120.200 0.072 0.000 2.272 84 E HA 0.590 4.940 4.350 -0.000 0.000 0.269 84 E C -1.384 175.258 176.600 0.069 0.000 0.877 84 E CA -0.440 55.995 56.400 0.059 0.000 0.755 84 E CB 2.607 32.336 29.700 0.049 0.000 1.192 84 E HN 0.120 nan 8.360 nan 0.000 0.422 85 I N 3.628 124.230 120.570 0.054 0.000 2.722 85 I HA 0.574 4.744 4.170 -0.000 0.000 0.295 85 I C -1.941 174.195 176.117 0.032 0.000 1.161 85 I CA -0.676 60.657 61.300 0.054 0.000 1.032 85 I CB 1.617 39.651 38.000 0.057 0.000 1.244 85 I HN 0.821 nan 8.210 nan 0.000 0.421 86 N N 5.650 124.364 118.700 0.022 0.000 2.416 86 N HA 0.903 5.643 4.740 -0.000 0.000 0.276 86 N C -1.695 173.795 175.510 -0.034 0.000 1.261 86 N CA -0.670 52.375 53.050 -0.009 0.000 0.790 86 N CB 2.262 40.742 38.487 -0.011 0.000 1.554 86 N HN 0.731 nan 8.380 nan 0.000 0.481 87 A N 0.575 123.336 122.820 -0.098 0.000 2.566 87 A HA 0.640 4.960 4.320 -0.000 0.000 0.297 87 A C -1.792 175.602 177.584 -0.316 0.000 1.059 87 A CA -0.857 51.082 52.037 -0.164 0.000 0.691 87 A CB 0.913 19.832 19.000 -0.136 0.000 1.282 87 A HN 0.732 nan 8.150 nan 0.000 0.401 88 N N 1.791 120.346 118.700 -0.241 0.000 2.444 88 N HA 0.452 5.192 4.740 -0.000 0.000 0.262 88 N C -1.186 174.215 175.510 -0.182 0.000 0.974 88 N CA -0.440 52.474 53.050 -0.227 0.000 0.933 88 N CB 0.758 39.184 38.487 -0.103 0.000 1.137 88 N HN 0.576 nan 8.380 nan 0.000 0.498 89 H N 1.788 120.844 119.070 -0.024 0.000 2.969 89 H HA 0.092 4.648 4.556 -0.000 0.000 0.269 89 H C 1.022 176.332 175.328 -0.030 0.000 1.223 89 H CA -0.273 55.758 56.048 -0.029 0.000 1.400 89 H CB 0.275 30.021 29.762 -0.027 0.000 1.500 89 H HN 0.406 nan 8.280 nan 0.000 0.486 90 V N 1.251 121.205 119.914 0.067 0.000 3.647 90 V HA 0.316 4.436 4.120 -0.000 0.000 0.279 90 V C 0.769 176.877 176.094 0.024 0.000 1.314 90 V CA 0.140 62.457 62.300 0.029 0.000 1.125 90 V CB -0.143 31.684 31.823 0.007 0.000 0.907 90 V HN 0.530 nan 8.190 nan 0.000 0.434 91 R N 0.565 121.081 120.500 0.027 0.000 2.633 91 R HA 0.421 4.761 4.340 -0.000 0.000 0.255 91 R C -0.426 175.876 176.300 0.003 0.000 1.106 91 R CA 0.400 56.508 56.100 0.013 0.000 0.959 91 R CB 1.858 32.168 30.300 0.016 0.000 1.259 91 R HN 0.479 nan 8.270 nan 0.000 0.453 92 S N 2.141 117.836 115.700 -0.008 0.000 2.634 92 S HA 0.839 5.309 4.470 -0.000 0.000 0.261 92 S C -0.176 174.420 174.600 -0.008 0.000 1.271 92 S CA -0.257 57.930 58.200 -0.021 0.000 0.985 92 S CB 1.784 64.967 63.200 -0.028 0.000 0.968 92 S HN 0.749 nan 8.310 nan 0.000 0.568 93 A N 0.379 123.193 122.820 -0.009 0.000 2.520 93 A HA 0.712 5.032 4.320 -0.000 0.000 0.298 93 A C 0.332 177.920 177.584 0.006 0.000 1.051 93 A CA -1.034 51.005 52.037 0.003 0.000 0.690 93 A CB 1.187 20.190 19.000 0.005 0.000 1.281 93 A HN 0.987 nan 8.150 nan 0.000 0.402 94 R N 0.145 120.652 120.500 0.012 0.000 2.513 94 R HA 0.395 4.735 4.340 -0.000 0.000 0.245 94 R C -0.477 175.833 176.300 0.016 0.000 0.908 94 R CA 0.409 56.519 56.100 0.016 0.000 1.023 94 R CB 0.424 30.735 30.300 0.018 0.000 1.338 94 R HN 0.601 nan 8.270 nan 0.000 0.575 95 E N -0.033 120.176 120.200 0.015 0.000 2.423 95 E HA 0.647 4.997 4.350 -0.000 0.000 0.280 95 E C -0.027 176.582 176.600 0.015 0.000 1.030 95 E CA -0.484 55.924 56.400 0.014 0.000 0.812 95 E CB 0.998 30.705 29.700 0.013 0.000 1.313 95 E HN 0.172 nan 8.360 nan 0.000 0.456 96 G N 0.479 109.287 108.800 0.013 0.000 2.545 96 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.216 96 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.216 96 G C -1.009 173.898 174.900 0.013 0.000 1.314 96 G CA -0.360 44.748 45.100 0.013 0.000 0.906 96 G HN 0.614 nan 8.290 nan 0.000 0.563 97 R N -1.027 119.483 120.500 0.016 0.000 2.686 97 R HA 0.719 5.059 4.340 -0.000 0.000 0.286 97 R C 0.185 176.501 176.300 0.026 0.000 0.969 97 R CA -0.164 55.945 56.100 0.014 0.000 0.898 97 R CB 1.824 32.129 30.300 0.009 0.000 1.183 97 R HN 1.302 nan 8.270 nan 0.000 0.456 98 V N 2.075 122.003 119.914 0.023 0.000 2.532 98 V HA 0.551 4.671 4.120 -0.000 0.000 0.295 98 V C -0.261 175.861 176.094 0.046 0.000 1.041 98 V CA -0.689 61.636 62.300 0.042 0.000 0.926 98 V CB 1.395 33.233 31.823 0.025 0.000 0.992 98 V HN 0.680 nan 8.190 nan 0.000 0.457 99 R N 3.824 124.385 120.500 0.102 0.000 2.343 99 R HA 0.640 4.980 4.340 -0.000 0.000 0.320 99 R C 0.046 176.446 176.300 0.166 0.000 0.956 99 R CA -0.073 56.096 56.100 0.114 0.000 0.836 99 R CB 1.368 31.747 30.300 0.131 0.000 1.151 99 R HN 0.995 nan 8.270 nan 0.000 0.450 100 G N 2.584 111.433 108.800 0.082 0.000 2.332 100 G HA2 0.425 4.385 3.960 -0.000 0.000 0.310 100 G HA3 0.425 4.385 3.960 -0.000 0.000 0.310 100 G C -0.913 174.072 174.900 0.141 0.000 1.123 100 G CA -0.434 44.714 45.100 0.079 0.000 0.873 100 G HN 0.407 nan 8.290 nan 0.000 0.460 101 V N 2.312 122.355 119.914 0.216 0.000 2.350 101 V HA 0.281 4.401 4.120 -0.000 0.000 0.285 101 V C -0.013 176.204 176.094 0.205 0.000 1.014 101 V CA -1.026 61.421 62.300 0.245 0.000 0.831 101 V CB 1.038 33.073 31.823 0.353 0.000 1.000 101 V HN 0.864 nan 8.190 nan 0.000 0.433 102 C N 7.166 126.580 119.300 0.189 0.000 2.295 102 C HA 0.710 5.170 4.460 -0.000 0.000 0.331 102 C C 0.007 175.171 174.990 0.290 0.000 1.280 102 C CA -0.526 58.617 59.018 0.208 0.000 1.746 102 C CB -0.310 27.498 27.740 0.115 0.000 2.328 102 C HN 0.974 nan 8.230 nan 0.000 0.521 103 K N 6.397 127.009 120.400 0.354 0.000 2.443 103 K HA 0.642 4.962 4.320 -0.000 0.000 0.251 103 K C -2.820 174.020 176.600 0.401 0.000 0.972 103 K CA -1.459 55.027 56.287 0.331 0.000 0.833 103 K CB 2.414 35.019 32.500 0.176 0.000 1.317 103 K HN 0.491 nan 8.250 nan 0.000 0.441 104 P HA 0.234 nan 4.420 nan 0.000 0.286 104 P C -0.245 176.911 177.300 -0.240 0.000 1.261 104 P CA -0.443 62.408 63.100 -0.414 0.000 0.821 104 P CB 1.234 32.497 31.700 -0.727 0.000 1.013 105 L N 0.856 121.918 121.223 -0.269 0.000 2.537 105 L HA 0.246 4.586 4.340 -0.000 0.000 0.224 105 L C 0.544 177.355 176.870 -0.099 0.000 1.065 105 L CA 0.477 55.245 54.840 -0.120 0.000 0.860 105 L CB -0.048 41.980 42.059 -0.052 0.000 1.086 105 L HN 0.572 nan 8.230 nan 0.000 0.482 106 H N -0.176 118.674 119.070 -0.365 0.000 3.155 106 H HA 0.400 4.956 4.556 0.000 0.000 0.328 106 H C -1.621 173.421 175.328 -0.476 0.000 1.059 106 H CA -0.555 55.285 56.048 -0.347 0.000 1.378 106 H CB 0.829 30.426 29.762 -0.275 0.000 1.998 106 H HN -0.119 nan 8.280 nan 0.000 0.480 107 L N 5.588 126.264 121.223 -0.911 0.000 2.408 107 L HA 0.553 4.893 4.340 -0.000 0.000 0.257 107 L C 0.836 177.242 176.870 -0.774 0.000 1.053 107 L CA -0.425 53.966 54.840 -0.749 0.000 0.922 107 L CB 1.190 42.967 42.059 -0.469 0.000 1.261 107 L HN 0.783 nan 8.230 nan 0.000 0.458 108 G N 0.139 108.386 108.800 -0.922 0.000 2.535 108 G HA2 0.305 4.265 3.960 -0.000 0.000 0.303 108 G HA3 0.305 4.265 3.960 -0.000 0.000 0.303 108 G C 0.891 175.674 174.900 -0.195 0.000 1.237 108 G CA 0.109 44.920 45.100 -0.480 0.000 0.986 108 G HN 0.518 nan 8.290 nan 0.000 0.494 109 S N -1.280 114.383 115.700 -0.060 0.000 2.461 109 S HA 0.020 4.490 4.470 -0.000 0.000 0.228 109 S C 1.829 176.449 174.600 0.034 0.000 1.005 109 S CA 0.547 58.741 58.200 -0.011 0.000 0.942 109 S CB 0.103 63.308 63.200 0.008 0.000 0.776 109 S HN 0.451 nan 8.310 nan 0.000 0.514 110 R N 1.310 121.862 120.500 0.086 0.000 2.369 110 R HA 0.159 4.499 4.340 -0.000 0.000 0.210 110 R C -0.084 176.339 176.300 0.205 0.000 0.881 110 R CA 0.478 56.657 56.100 0.132 0.000 1.031 110 R CB 0.375 30.758 30.300 0.139 0.000 1.184 110 R HN 0.765 nan 8.270 nan 0.000 0.581 111 H N -1.400 117.702 119.070 0.053 0.000 3.017 111 H HA 0.461 5.017 4.556 0.000 0.000 0.346 111 H C -1.550 173.801 175.328 0.038 0.000 1.286 111 H CA -0.675 55.415 56.048 0.070 0.000 1.120 111 H CB 1.147 30.962 29.762 0.089 0.000 1.860 111 H HN -0.079 nan 8.280 nan 0.000 0.542 112 Q N 0.703 120.444 119.800 -0.098 0.000 2.456 112 Q HA 0.650 4.990 4.340 -0.000 0.000 0.283 112 Q C -1.303 174.628 176.000 -0.115 0.000 1.084 112 Q CA -1.336 54.303 55.803 -0.274 0.000 0.801 112 Q CB 3.699 32.315 28.738 -0.203 0.000 1.434 112 Q HN 0.394 nan 8.270 nan 0.000 0.419 113 V N 0.972 120.712 119.914 -0.290 0.000 2.525 113 V HA 0.466 4.586 4.120 -0.000 0.000 0.299 113 V C -1.536 174.393 176.094 -0.276 0.000 1.034 113 V CA -0.737 61.499 62.300 -0.108 0.000 0.863 113 V CB 0.861 32.685 31.823 0.002 0.000 0.999 113 V HN 0.655 nan 8.190 nan 0.000 0.423 114 W N 2.603 123.942 121.300 0.065 0.000 2.666 114 W HA 0.737 5.397 4.660 -0.000 0.000 0.334 114 W C -0.034 176.517 176.519 0.054 0.000 1.051 114 W CA -0.527 56.854 57.345 0.060 0.000 1.224 114 W CB 1.810 31.316 29.460 0.077 0.000 1.405 114 W HN 0.493 nan 8.180 nan 0.000 0.513 115 Q N 2.466 122.449 119.800 0.306 0.000 2.322 115 Q HA 0.636 4.976 4.340 -0.000 0.000 0.265 115 Q C -1.514 174.599 176.000 0.189 0.000 0.985 115 Q CA -0.486 55.429 55.803 0.187 0.000 0.849 115 Q CB 1.037 29.849 28.738 0.124 0.000 1.274 115 Q HN 0.476 nan 8.270 nan 0.000 0.449 116 I N 3.527 124.172 120.570 0.124 0.000 2.448 116 I HA 0.261 4.431 4.170 -0.000 0.000 0.281 116 I C -0.738 175.385 176.117 0.010 0.000 1.027 116 I CA -0.186 61.167 61.300 0.089 0.000 1.111 116 I CB 1.901 39.942 38.000 0.068 0.000 1.236 116 I HN 0.613 nan 8.210 nan 0.000 0.452 117 E N 6.412 126.604 120.200 -0.013 0.000 2.174 117 E HA 0.551 4.901 4.350 -0.000 0.000 0.282 117 E C -0.708 175.637 176.600 -0.424 0.000 0.992 117 E CA -0.447 55.804 56.400 -0.247 0.000 0.803 117 E CB 1.831 31.395 29.700 -0.227 0.000 1.090 117 E HN 0.438 nan 8.360 nan 0.000 0.396 118 I N 4.141 124.400 120.570 -0.518 0.000 2.354 118 I HA 0.342 4.512 4.170 -0.000 0.000 0.292 118 I C -0.729 175.052 176.117 -0.560 0.000 0.989 118 I CA -0.590 60.496 61.300 -0.356 0.000 1.188 118 I CB 0.539 38.456 38.000 -0.138 0.000 1.342 118 I HN 0.367 nan 8.210 nan 0.000 0.457 119 F N 3.113 123.079 119.950 0.026 0.000 2.561 119 F HA 0.406 4.933 4.527 0.000 0.000 0.321 119 F C 0.188 175.997 175.800 0.015 0.000 1.065 119 F CA -1.055 56.959 58.000 0.022 0.000 0.934 119 F CB 1.026 40.040 39.000 0.022 0.000 1.215 119 F HN 0.424 nan 8.300 nan 0.000 0.471 120 D N -0.538 119.981 120.400 0.198 0.000 2.466 120 D HA 0.141 4.781 4.640 -0.000 0.000 0.262 120 D C 0.910 177.271 176.300 0.101 0.000 1.177 120 D CA -0.550 53.517 54.000 0.112 0.000 1.035 120 D CB 0.255 41.098 40.800 0.072 0.000 1.105 120 D HN 0.769 nan 8.370 nan 0.000 0.551 121 E N 0.123 120.360 120.200 0.062 0.000 2.147 121 E HA -0.318 4.032 4.350 -0.000 0.000 0.199 121 E C 1.148 177.770 176.600 0.036 0.000 1.005 121 E CA 1.162 57.588 56.400 0.042 0.000 0.810 121 E CB -0.392 29.324 29.700 0.028 0.000 0.736 121 E HN 0.239 nan 8.360 nan 0.000 0.460 122 K N -0.015 120.409 120.400 0.041 0.000 2.439 122 K HA 0.071 4.391 4.320 -0.000 0.000 0.197 122 K C 1.317 177.938 176.600 0.035 0.000 1.041 122 K CA 0.865 57.171 56.287 0.032 0.000 0.970 122 K CB -0.049 32.472 32.500 0.034 0.000 0.773 122 K HN 0.430 nan 8.250 nan 0.000 0.479 123 G N 0.920 109.758 108.800 0.064 0.000 2.141 123 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.231 123 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.231 123 G C -0.446 174.554 174.900 0.168 0.000 0.984 123 G CA -0.306 44.830 45.100 0.060 0.000 0.660 123 G HN 0.247 nan 8.290 nan 0.000 0.525 124 R N -0.075 120.529 120.500 0.173 0.000 2.234 124 R HA 0.431 4.771 4.340 -0.000 0.000 0.324 124 R C 0.434 176.858 176.300 0.207 0.000 1.054 124 R CA -0.832 55.371 56.100 0.171 0.000 0.912 124 R CB 0.989 31.345 30.300 0.093 0.000 1.030 124 R HN 0.208 nan 8.270 nan 0.000 0.455 125 L N 3.559 124.915 121.223 0.222 0.000 2.559 125 L HA -0.082 4.258 4.340 -0.000 0.000 0.274 125 L C 0.188 177.038 176.870 -0.034 0.000 1.205 125 L CA 0.597 55.441 54.840 0.007 0.000 0.907 125 L CB 0.513 42.568 42.059 -0.006 0.000 1.153 125 L HN 0.798 nan 8.230 nan 0.000 0.490 126 C N 3.044 122.289 119.300 -0.092 0.000 2.964 126 C HA 0.361 4.821 4.460 -0.000 0.000 0.358 126 C C 0.607 175.586 174.990 -0.017 0.000 1.289 126 C CA -0.367 58.631 59.018 -0.033 0.000 1.856 126 C CB -0.344 27.386 27.740 -0.016 0.000 2.488 126 C HN 0.869 nan 8.230 nan 0.000 0.604 127 C N 0.528 119.781 119.300 -0.078 0.000 2.985 127 C HA 0.683 5.143 4.460 -0.000 0.000 0.332 127 C C -0.850 174.076 174.990 -0.107 0.000 1.164 127 C CA -0.233 58.773 59.018 -0.021 0.000 1.347 127 C CB 0.948 28.742 27.740 0.089 0.000 1.764 127 C HN 0.348 nan 8.230 nan 0.000 0.489 128 S N 3.165 118.819 115.700 -0.077 0.000 2.659 128 S HA 0.823 5.293 4.470 -0.000 0.000 0.312 128 S C -0.480 174.091 174.600 -0.048 0.000 1.114 128 S CA 0.007 58.162 58.200 -0.075 0.000 1.063 128 S CB 0.895 64.058 63.200 -0.062 0.000 0.996 128 S HN 1.544 nan 8.310 nan 0.000 0.478 129 S N 4.348 120.037 115.700 -0.019 0.000 2.599 129 S HA 0.882 5.352 4.470 -0.000 0.000 0.287 129 S C -1.177 173.449 174.600 0.044 0.000 1.105 129 S CA -1.000 57.202 58.200 0.003 0.000 0.899 129 S CB 1.547 64.755 63.200 0.013 0.000 1.100 129 S HN 0.621 nan 8.310 nan 0.000 0.482 130 R N 0.041 120.574 120.500 0.055 0.000 2.750 130 R HA 0.783 5.123 4.340 -0.000 0.000 0.281 130 R C -1.560 174.809 176.300 0.115 0.000 0.972 130 R CA -0.652 55.503 56.100 0.093 0.000 0.912 130 R CB 1.486 31.827 30.300 0.069 0.000 1.187 130 R HN 0.684 nan 8.270 nan 0.000 0.464 131 L N 0.440 121.771 121.223 0.180 0.000 2.381 131 L HA 0.629 4.969 4.340 -0.000 0.000 0.274 131 L C -1.132 175.879 176.870 0.235 0.000 0.988 131 L CA 0.131 55.091 54.840 0.199 0.000 0.824 131 L CB 2.482 44.677 42.059 0.227 0.000 1.263 131 L HN 0.617 nan 8.230 nan 0.000 0.410 132 T N 3.276 117.942 114.554 0.186 0.000 2.770 132 T HA 0.666 5.016 4.350 -0.000 0.000 0.283 132 T C -0.131 174.693 174.700 0.206 0.000 0.988 132 T CA -0.314 61.906 62.100 0.198 0.000 0.957 132 T CB 1.021 69.982 68.868 0.154 0.000 0.930 132 T HN 0.800 nan 8.240 nan 0.000 0.443 133 T N -0.048 114.655 114.554 0.248 0.000 2.930 133 T HA 0.860 5.210 4.350 -0.000 0.000 0.290 133 T C -0.593 174.240 174.700 0.221 0.000 1.052 133 T CA -1.059 61.176 62.100 0.224 0.000 1.017 133 T CB 1.865 70.894 68.868 0.268 0.000 1.137 133 T HN 0.640 nan 8.240 nan 0.000 0.511 134 A N 1.566 124.490 122.820 0.175 0.000 2.350 134 A HA 0.762 5.082 4.320 -0.000 0.000 0.324 134 A C -0.298 177.371 177.584 0.141 0.000 1.118 134 A CA -1.072 51.062 52.037 0.161 0.000 0.783 134 A CB 0.576 19.644 19.000 0.114 0.000 1.236 134 A HN 0.909 nan 8.150 nan 0.000 0.457 135 I N 2.871 123.520 120.570 0.131 0.000 2.312 135 I HA 0.218 4.388 4.170 -0.000 0.000 0.291 135 I C -0.648 175.522 176.117 0.089 0.000 1.031 135 I CA -0.018 61.348 61.300 0.110 0.000 1.293 135 I CB 0.832 38.886 38.000 0.091 0.000 1.403 135 I HN 0.460 nan 8.210 nan 0.000 0.484 136 L N 6.585 127.859 121.223 0.084 0.000 2.282 136 L HA 0.401 4.741 4.340 -0.000 0.000 0.288 136 L C 0.512 177.419 176.870 0.061 0.000 1.033 136 L CA -0.864 54.016 54.840 0.066 0.000 0.807 136 L CB 1.135 43.231 42.059 0.060 0.000 1.209 136 L HN 0.525 nan 8.230 nan 0.000 0.423 137 E N 0.000 120.230 120.200 0.050 0.000 2.725 137 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 137 E CA 0.000 56.426 56.400 0.043 0.000 0.976 137 E CB 0.000 29.721 29.700 0.035 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440