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 3dut_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGKALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.720 176.094 -0.623 0.000 1.182 1 V CA 0.000 62.051 62.300 -0.414 0.000 1.235 1 V CB 0.000 31.704 31.823 -0.198 0.000 1.184 2 H N 0.715 119.759 119.070 -0.042 0.000 3.018 2 H HA 0.835 5.341 4.556 -0.083 0.000 0.334 2 H C -1.603 173.698 175.328 -0.045 0.000 0.983 2 H CA -0.494 55.529 56.048 -0.042 0.000 1.363 2 H CB 1.656 31.398 29.762 -0.032 0.000 1.668 2 H HN 0.592 nan 8.280 nan 0.000 0.513 3 L N 1.499 122.766 121.223 0.074 0.000 2.346 3 L HA 0.347 4.636 4.340 -0.084 0.000 0.274 3 L C 1.087 177.961 176.870 0.005 0.000 1.007 3 L CA -0.448 54.398 54.840 0.011 0.000 0.818 3 L CB 1.908 43.945 42.059 -0.038 0.000 1.284 3 L HN 0.508 nan 8.230 nan 0.000 0.424 4 T N 1.916 116.466 114.554 -0.006 0.000 2.813 4 T HA 0.208 4.508 4.350 -0.084 0.000 0.297 4 T C -1.671 173.016 174.700 -0.020 0.000 1.036 4 T CA -1.220 60.872 62.100 -0.014 0.000 1.044 4 T CB 0.920 69.780 68.868 -0.014 0.000 0.993 4 T HN 0.430 nan 8.240 nan 0.000 0.535 5 P HA -0.092 nan 4.420 nan 0.000 0.216 5 P C 1.165 178.453 177.300 -0.021 0.000 1.153 5 P CA 1.224 64.311 63.100 -0.021 0.000 0.858 5 P CB 0.106 31.795 31.700 -0.019 0.000 0.789 6 E N -0.160 120.029 120.200 -0.019 0.000 2.058 6 E HA -0.203 4.096 4.350 -0.084 0.000 0.194 6 E C 1.979 178.567 176.600 -0.021 0.000 0.997 6 E CA 1.388 57.778 56.400 -0.017 0.000 0.801 6 E CB -0.793 28.898 29.700 -0.016 0.000 0.746 6 E HN 0.441 nan 8.360 nan 0.000 0.450 7 E N 0.518 120.701 120.200 -0.028 0.000 2.015 7 E HA -0.143 4.157 4.350 -0.084 0.000 0.191 7 E C 2.060 178.623 176.600 -0.062 0.000 0.991 7 E CA 0.989 57.363 56.400 -0.043 0.000 0.802 7 E CB -0.102 29.571 29.700 -0.045 0.000 0.759 7 E HN 0.115 nan 8.360 nan 0.000 0.447 8 K N 0.536 120.899 120.400 -0.061 0.000 2.074 8 K HA -0.176 4.094 4.320 -0.084 0.000 0.209 8 K C 2.410 178.982 176.600 -0.048 0.000 1.048 8 K CA 1.352 57.596 56.287 -0.071 0.000 0.926 8 K CB -0.243 32.222 32.500 -0.058 0.000 0.713 8 K HN -0.040 nan 8.250 nan 0.000 0.444 9 S N 0.174 115.858 115.700 -0.026 0.000 2.382 9 S HA -0.130 4.290 4.470 -0.084 0.000 0.228 9 S C 1.963 176.572 174.600 0.014 0.000 1.027 9 S CA 1.213 59.410 58.200 -0.006 0.000 0.991 9 S CB -0.128 63.069 63.200 -0.005 0.000 0.823 9 S HN 0.393 nan 8.310 nan 0.000 0.469 10 A N 0.600 123.427 122.820 0.012 0.000 1.929 10 A HA 0.070 4.339 4.320 -0.084 0.000 0.216 10 A C 2.297 179.962 177.584 0.134 0.000 1.176 10 A CA 1.482 53.552 52.037 0.055 0.000 0.628 10 A CB -0.853 18.170 19.000 0.039 0.000 0.816 10 A HN 0.434 nan 8.150 nan 0.000 0.444 11 V N -0.314 119.621 119.914 0.035 0.000 2.261 11 V HA -0.231 3.839 4.120 -0.084 0.000 0.246 11 V C 2.757 178.932 176.094 0.135 0.000 1.047 11 V CA 2.530 64.802 62.300 -0.045 0.000 1.015 11 V CB -1.325 30.273 31.823 -0.376 0.000 0.642 11 V HN 0.581 nan 8.190 nan 0.000 0.446 12 T N 0.504 115.093 114.554 0.059 0.000 2.652 12 T HA -0.233 4.067 4.350 -0.084 0.000 0.267 12 T C 2.051 176.846 174.700 0.160 0.000 1.039 12 T CA 1.957 64.119 62.100 0.103 0.000 1.153 12 T CB -0.536 68.356 68.868 0.039 0.000 0.863 12 T HN 0.575 nan 8.240 nan 0.000 0.428 13 A N 0.897 123.784 122.820 0.112 0.000 1.877 13 A HA -0.019 4.251 4.320 -0.084 0.000 0.216 13 A C 2.280 179.916 177.584 0.086 0.000 1.186 13 A CA 1.417 53.505 52.037 0.085 0.000 0.620 13 A CB -0.904 18.124 19.000 0.046 0.000 0.822 13 A HN 0.412 nan 8.150 nan 0.000 0.443 14 L N -1.415 119.883 121.223 0.125 0.000 2.083 14 L HA -0.137 4.153 4.340 -0.084 0.000 0.209 14 L C 2.302 179.217 176.870 0.074 0.000 1.083 14 L CA 1.706 56.539 54.840 -0.011 0.000 0.752 14 L CB -0.367 41.712 42.059 0.033 0.000 0.899 14 L HN 0.698 nan 8.230 nan 0.000 0.433 15 W N -0.058 121.307 121.300 0.108 0.000 2.467 15 W HA -0.058 4.549 4.660 -0.088 0.000 0.275 15 W C 1.933 178.520 176.519 0.113 0.000 1.239 15 W CA 0.904 58.347 57.345 0.164 0.000 1.266 15 W CB -0.203 29.390 29.460 0.222 0.000 1.112 15 W HN 0.375 nan 8.180 nan 0.000 0.576 16 G N 0.857 109.771 108.800 0.189 0.000 2.479 16 G HA2 -0.291 3.619 3.960 -0.084 0.000 0.220 16 G HA3 -0.291 3.619 3.960 -0.084 0.000 0.220 16 G C 1.441 176.355 174.900 0.024 0.000 1.115 16 G CA 0.728 45.880 45.100 0.086 0.000 0.757 16 G HN 0.273 nan 8.290 nan 0.000 0.560 17 K N -0.480 119.929 120.400 0.015 0.000 2.367 17 K HA 0.228 4.498 4.320 -0.084 0.000 0.194 17 K C 0.035 176.714 176.600 0.131 0.000 1.027 17 K CA -0.260 56.082 56.287 0.092 0.000 1.075 17 K CB 1.119 33.695 32.500 0.126 0.000 0.845 17 K HN 0.105 nan 8.250 nan 0.000 0.529 18 V N 3.388 123.252 119.914 -0.083 0.000 2.408 18 V HA 0.016 4.086 4.120 -0.084 0.000 0.267 18 V C 0.017 175.918 176.094 -0.322 0.000 1.047 18 V CA -0.756 61.384 62.300 -0.267 0.000 0.937 18 V CB 0.685 31.961 31.823 -0.911 0.000 0.999 18 V HN 0.246 nan 8.190 nan 0.000 0.472 19 N N 5.568 124.132 118.700 -0.228 0.000 2.421 19 N HA 0.060 4.749 4.740 -0.084 0.000 0.260 19 N C 0.876 176.247 175.510 -0.231 0.000 1.173 19 N CA 0.112 53.045 53.050 -0.195 0.000 0.960 19 N CB 1.417 39.813 38.487 -0.153 0.000 1.273 19 N HN 0.375 nan 8.380 nan 0.000 0.497 20 V N 3.068 122.855 119.914 -0.213 0.000 2.332 20 V HA -0.247 3.823 4.120 -0.084 0.000 0.248 20 V C 1.541 177.591 176.094 -0.074 0.000 1.055 20 V CA 1.714 63.927 62.300 -0.144 0.000 1.038 20 V CB -0.443 31.390 31.823 0.015 0.000 0.651 20 V HN 0.550 nan 8.190 nan 0.000 0.450 21 D N -0.156 120.207 120.400 -0.062 0.000 2.106 21 D HA -0.162 4.428 4.640 -0.084 0.000 0.191 21 D C 2.328 178.582 176.300 -0.076 0.000 0.997 21 D CA 1.328 55.299 54.000 -0.048 0.000 0.834 21 D CB -0.254 40.523 40.800 -0.039 0.000 0.956 21 D HN 0.403 nan 8.370 nan 0.000 0.448 22 E N 0.213 120.343 120.200 -0.116 0.000 2.077 22 E HA -0.093 4.207 4.350 -0.084 0.000 0.193 22 E C 2.426 178.924 176.600 -0.171 0.000 0.989 22 E CA 0.410 56.723 56.400 -0.145 0.000 0.800 22 E CB -0.248 29.338 29.700 -0.191 0.000 0.746 22 E HN 0.158 nan 8.360 nan 0.000 0.452 23 V N 0.914 120.703 119.914 -0.207 0.000 2.407 23 V HA -0.185 3.884 4.120 -0.084 0.000 0.248 23 V C 2.425 178.453 176.094 -0.110 0.000 1.055 23 V CA 1.843 64.023 62.300 -0.199 0.000 1.049 23 V CB -1.133 30.553 31.823 -0.228 0.000 0.662 23 V HN 0.306 nan 8.190 nan 0.000 0.455 24 G N 0.494 109.252 108.800 -0.070 0.000 2.491 24 G HA2 -0.216 3.694 3.960 -0.084 0.000 0.218 24 G HA3 -0.216 3.694 3.960 -0.084 0.000 0.218 24 G C 1.664 176.533 174.900 -0.051 0.000 1.180 24 G CA 1.073 46.149 45.100 -0.040 0.000 0.774 24 G HN 0.578 nan 8.290 nan 0.000 0.562 25 G N 0.499 109.266 108.800 -0.054 0.000 2.440 25 G HA2 -0.196 3.714 3.960 -0.084 0.000 0.218 25 G HA3 -0.196 3.714 3.960 -0.084 0.000 0.218 25 G C 1.855 176.720 174.900 -0.058 0.000 1.154 25 G CA 1.256 46.327 45.100 -0.048 0.000 0.767 25 G HN 0.494 nan 8.290 nan 0.000 0.552 26 K N 0.401 120.755 120.400 -0.077 0.000 2.057 26 K HA 0.125 4.395 4.320 -0.084 0.000 0.206 26 K C 2.960 179.520 176.600 -0.068 0.000 1.050 26 K CA 0.882 57.124 56.287 -0.075 0.000 0.935 26 K CB -0.165 32.277 32.500 -0.096 0.000 0.715 26 K HN 0.269 nan 8.250 nan 0.000 0.439 27 A N 1.235 124.014 122.820 -0.070 0.000 1.898 27 A HA -0.126 4.143 4.320 -0.084 0.000 0.216 27 A C 2.076 179.631 177.584 -0.048 0.000 1.181 27 A CA 1.057 53.058 52.037 -0.060 0.000 0.620 27 A CB -0.408 18.551 19.000 -0.069 0.000 0.819 27 A HN 0.229 nan 8.150 nan 0.000 0.442 28 L N -0.108 121.085 121.223 -0.051 0.000 2.072 28 L HA 0.087 4.377 4.340 -0.084 0.000 0.205 28 L C 2.383 179.210 176.870 -0.073 0.000 1.079 28 L CA 2.052 56.857 54.840 -0.059 0.000 0.752 28 L CB -0.903 41.115 42.059 -0.069 0.000 0.906 28 L HN 0.291 nan 8.230 nan 0.000 0.436 29 G N -0.545 108.217 108.800 -0.063 0.000 2.446 29 G HA2 -0.278 3.632 3.960 -0.084 0.000 0.217 29 G HA3 -0.278 3.632 3.960 -0.084 0.000 0.217 29 G C 1.743 176.601 174.900 -0.069 0.000 1.168 29 G CA 0.868 45.932 45.100 -0.060 0.000 0.771 29 G HN 0.376 nan 8.290 nan 0.000 0.551 30 R N -0.532 119.925 120.500 -0.071 0.000 2.081 30 R HA 0.009 4.299 4.340 -0.084 0.000 0.235 30 R C 2.531 178.771 176.300 -0.101 0.000 1.131 30 R CA 1.068 57.112 56.100 -0.093 0.000 0.960 30 R CB -0.588 29.657 30.300 -0.092 0.000 0.856 30 R HN 0.374 nan 8.270 nan 0.000 0.436 31 L N 0.987 122.184 121.223 -0.042 0.000 2.013 31 L HA -0.209 4.080 4.340 -0.084 0.000 0.212 31 L C 1.784 178.629 176.870 -0.042 0.000 1.073 31 L CA 1.767 56.620 54.840 0.021 0.000 0.753 31 L CB -0.335 41.762 42.059 0.064 0.000 0.890 31 L HN 0.074 nan 8.230 nan 0.000 0.432 32 L N -1.504 119.686 121.223 -0.056 0.000 2.291 32 L HA -0.070 4.220 4.340 -0.084 0.000 0.214 32 L C 2.338 179.147 176.870 -0.101 0.000 1.120 32 L CA 0.971 55.776 54.840 -0.058 0.000 0.799 32 L CB -1.061 40.976 42.059 -0.037 0.000 0.925 32 L HN 0.124 nan 8.230 nan 0.000 0.446 33 V N -1.781 118.057 119.914 -0.127 0.000 2.426 33 V HA -0.105 3.964 4.120 -0.084 0.000 0.242 33 V C 2.294 178.248 176.094 -0.233 0.000 1.036 33 V CA 0.896 63.112 62.300 -0.141 0.000 1.044 33 V CB 0.194 31.945 31.823 -0.120 0.000 0.688 33 V HN 0.164 nan 8.190 nan 0.000 0.462 34 V N -1.430 118.268 119.914 -0.360 0.000 2.407 34 V HA -0.098 3.972 4.120 -0.084 0.000 0.245 34 V C 0.798 176.350 176.094 -0.904 0.000 1.041 34 V CA 1.286 63.207 62.300 -0.632 0.000 1.040 34 V CB -0.474 30.870 31.823 -0.797 0.000 0.671 34 V HN 0.573 nan 8.190 nan 0.000 0.455 35 Y N 0.735 120.756 120.300 -0.465 0.000 2.915 35 Y HA 0.392 4.917 4.550 -0.040 0.000 0.350 35 Y C -1.716 173.574 175.900 -1.017 0.000 1.061 35 Y CA -3.240 54.189 58.100 -1.119 0.000 1.179 35 Y CB 0.264 38.085 38.460 -1.066 0.000 1.180 35 Y HN 0.200 nan 8.280 nan 0.000 0.605 36 P HA -0.152 nan 4.420 nan 0.000 0.225 36 P C 0.958 178.255 177.300 -0.006 0.000 1.148 36 P CA 1.200 64.219 63.100 -0.135 0.000 0.779 36 P CB -0.099 31.602 31.700 0.002 0.000 0.780 37 W N 0.672 122.025 121.300 0.089 0.000 2.699 37 W HA -0.007 4.630 4.660 -0.039 0.000 0.249 37 W C 1.495 178.037 176.519 0.039 0.000 1.280 37 W CA 1.230 58.597 57.345 0.037 0.000 1.345 37 W CB -2.304 27.173 29.460 0.029 0.000 1.128 37 W HN -0.077 nan 8.180 nan 0.000 0.642 38 T N -1.785 112.715 114.554 -0.091 0.000 3.035 38 T HA -0.150 4.150 4.350 -0.084 0.000 0.268 38 T C 1.484 176.332 174.700 0.246 0.000 1.109 38 T CA 1.210 63.394 62.100 0.140 0.000 1.119 38 T CB -0.543 68.402 68.868 0.130 0.000 0.900 38 T HN 0.429 nan 8.240 nan 0.000 0.503 39 Q N 1.109 120.992 119.800 0.139 0.000 2.515 39 Q HA -0.100 4.190 4.340 -0.084 0.000 0.215 39 Q C 2.447 178.441 176.000 -0.010 0.000 0.983 39 Q CA 0.925 56.818 55.803 0.150 0.000 0.905 39 Q CB -0.331 28.456 28.738 0.082 0.000 0.961 39 Q HN 0.762 nan 8.270 nan 0.000 0.503 40 R N -0.347 120.023 120.500 -0.216 0.000 2.189 40 R HA -0.090 4.199 4.340 -0.084 0.000 0.223 40 R C 0.938 176.868 176.300 -0.618 0.000 1.092 40 R CA 1.150 56.987 56.100 -0.438 0.000 0.989 40 R CB -0.234 29.719 30.300 -0.577 0.000 0.876 40 R HN 0.213 nan 8.270 nan 0.000 0.457 41 F N -0.458 119.285 119.950 -0.346 0.000 2.765 41 F HA 0.277 4.749 4.527 -0.091 0.000 0.302 41 F C 0.483 175.652 175.800 -1.051 0.000 1.111 41 F CA 0.033 57.583 58.000 -0.749 0.000 1.359 41 F CB 0.418 38.749 39.000 -1.114 0.000 1.097 41 F HN -0.106 nan 8.300 nan 0.000 0.577 42 F N -0.899 118.952 119.950 -0.166 0.000 2.815 42 F HA 0.216 4.691 4.527 -0.086 0.000 0.323 42 F C 1.478 177.149 175.800 -0.215 0.000 1.151 42 F CA -0.367 57.355 58.000 -0.463 0.000 1.191 42 F CB 0.075 38.709 39.000 -0.610 0.000 1.069 42 F HN -0.216 nan 8.300 nan 0.000 0.514 43 E N 0.592 120.785 120.200 -0.012 0.000 2.187 43 E HA -0.209 4.091 4.350 -0.084 0.000 0.199 43 E C 2.103 178.772 176.600 0.115 0.000 1.004 43 E CA 1.796 58.221 56.400 0.040 0.000 0.813 43 E CB -0.204 29.493 29.700 -0.005 0.000 0.736 43 E HN 0.406 nan 8.360 nan 0.000 0.468 44 S N -0.819 114.981 115.700 0.166 0.000 2.603 44 S HA 0.090 4.509 4.470 -0.084 0.000 0.220 44 S C 1.522 176.367 174.600 0.408 0.000 0.967 44 S CA -0.188 58.157 58.200 0.241 0.000 0.920 44 S CB -0.570 62.772 63.200 0.236 0.000 0.773 44 S HN 0.191 nan 8.310 nan 0.000 0.529 45 F N 2.139 122.150 119.950 0.101 0.000 2.789 45 F HA 0.306 4.780 4.527 -0.088 0.000 0.300 45 F C 1.992 177.824 175.800 0.054 0.000 1.132 45 F CA -0.061 57.987 58.000 0.081 0.000 1.404 45 F CB -0.008 39.049 39.000 0.096 0.000 1.114 45 F HN 0.556 nan 8.300 nan 0.000 0.584 46 G N 1.039 109.972 108.800 0.221 0.000 2.496 46 G HA2 -0.337 3.573 3.960 -0.084 0.000 0.243 46 G HA3 -0.337 3.573 3.960 -0.084 0.000 0.243 46 G C -0.869 174.096 174.900 0.108 0.000 1.176 46 G CA -0.159 45.018 45.100 0.129 0.000 0.940 46 G HN 0.283 nan 8.290 nan 0.000 0.573 47 D N 0.948 121.394 120.400 0.078 0.000 2.317 47 D HA 0.533 5.123 4.640 -0.084 0.000 0.252 47 D C 1.078 177.414 176.300 0.060 0.000 1.174 47 D CA -0.049 53.986 54.000 0.058 0.000 0.866 47 D CB 0.349 41.172 40.800 0.039 0.000 1.127 47 D HN 0.497 nan 8.370 nan 0.000 0.467 48 L N 3.164 124.419 121.223 0.054 0.000 3.439 48 L HA 0.110 4.400 4.340 -0.084 0.000 0.313 48 L C 1.360 178.247 176.870 0.029 0.000 1.292 48 L CA -0.138 54.730 54.840 0.047 0.000 1.020 48 L CB 0.296 42.394 42.059 0.064 0.000 1.424 48 L HN 0.442 nan 8.230 nan 0.000 0.612 49 S N -1.712 114.002 115.700 0.024 0.000 2.528 49 S HA 0.059 4.479 4.470 -0.084 0.000 0.219 49 S C 0.900 175.505 174.600 0.009 0.000 0.985 49 S CA 0.395 58.606 58.200 0.018 0.000 0.914 49 S CB -0.198 63.012 63.200 0.018 0.000 0.776 49 S HN 0.453 nan 8.310 nan 0.000 0.526 50 T N -3.099 111.457 114.554 0.004 0.000 2.864 50 T HA 0.575 4.875 4.350 -0.084 0.000 0.299 50 T C -2.853 171.840 174.700 -0.012 0.000 1.166 50 T CA -1.685 60.413 62.100 -0.005 0.000 1.007 50 T CB 1.407 70.272 68.868 -0.004 0.000 1.219 50 T HN -0.265 nan 8.240 nan 0.000 0.506 51 P HA -0.025 nan 4.420 nan 0.000 0.216 51 P C 0.849 178.134 177.300 -0.025 0.000 1.150 51 P CA 1.027 64.108 63.100 -0.033 0.000 0.837 51 P CB 0.016 31.692 31.700 -0.041 0.000 0.786 52 D N -0.755 119.633 120.400 -0.019 0.000 2.117 52 D HA -0.100 4.490 4.640 -0.084 0.000 0.198 52 D C 2.021 178.315 176.300 -0.009 0.000 0.982 52 D CA 1.481 55.472 54.000 -0.015 0.000 0.828 52 D CB -0.835 39.958 40.800 -0.012 0.000 0.967 52 D HN 0.044 nan 8.370 nan 0.000 0.464 53 A N 0.643 123.460 122.820 -0.004 0.000 1.902 53 A HA -0.139 4.130 4.320 -0.084 0.000 0.217 53 A C 2.527 180.116 177.584 0.008 0.000 1.181 53 A CA 1.239 53.279 52.037 0.005 0.000 0.623 53 A CB -0.770 18.237 19.000 0.012 0.000 0.818 53 A HN 0.145 nan 8.150 nan 0.000 0.443 54 V N -0.144 119.771 119.914 0.002 0.000 2.343 54 V HA -0.244 3.826 4.120 -0.084 0.000 0.247 54 V C 2.512 178.603 176.094 -0.006 0.000 1.051 54 V CA 1.940 64.242 62.300 0.003 0.000 1.036 54 V CB -0.581 31.234 31.823 -0.014 0.000 0.654 54 V HN 0.507 nan 8.190 nan 0.000 0.451 55 M N 0.136 119.726 119.600 -0.017 0.000 2.562 55 M HA 0.112 4.541 4.480 -0.084 0.000 0.257 55 M C 1.920 178.209 176.300 -0.018 0.000 1.099 55 M CA 1.238 56.524 55.300 -0.023 0.000 1.099 55 M CB -1.192 31.390 32.600 -0.029 0.000 1.427 55 M HN 0.402 nan 8.290 nan 0.000 0.489 56 G N -0.161 108.632 108.800 -0.011 0.000 3.126 56 G HA2 -0.039 3.871 3.960 -0.084 0.000 0.224 56 G HA3 -0.039 3.871 3.960 -0.084 0.000 0.224 56 G C 0.541 175.438 174.900 -0.006 0.000 1.142 56 G CA -0.287 44.807 45.100 -0.010 0.000 0.759 56 G HN 0.358 nan 8.290 nan 0.000 0.550 57 N N 1.630 120.331 118.700 0.003 0.000 2.452 57 N HA 0.092 4.782 4.740 -0.084 0.000 0.266 57 N C -1.167 174.337 175.510 -0.009 0.000 1.175 57 N CA -1.263 51.793 53.050 0.010 0.000 0.945 57 N CB 2.216 40.730 38.487 0.045 0.000 1.063 57 N HN -0.001 nan 8.380 nan 0.000 0.472 58 P HA -0.076 nan 4.420 nan 0.000 0.220 58 P C 0.591 177.831 177.300 -0.100 0.000 1.152 58 P CA 1.122 64.191 63.100 -0.051 0.000 0.812 58 P CB 0.511 32.181 31.700 -0.050 0.000 0.792 59 K N -0.121 120.176 120.400 -0.172 0.000 2.097 59 K HA -0.029 4.241 4.320 -0.084 0.000 0.205 59 K C 2.181 178.599 176.600 -0.302 0.000 1.050 59 K CA 0.959 56.987 56.287 -0.432 0.000 0.938 59 K CB -0.733 31.307 32.500 -0.767 0.000 0.718 59 K HN -0.018 nan 8.250 nan 0.000 0.442 60 V N 2.326 122.253 119.914 0.021 0.000 2.287 60 V HA -0.279 3.791 4.120 -0.084 0.000 0.248 60 V C 2.121 178.253 176.094 0.063 0.000 1.053 60 V CA 1.773 64.168 62.300 0.160 0.000 1.027 60 V CB -0.423 31.456 31.823 0.093 0.000 0.646 60 V HN 0.307 nan 8.190 nan 0.000 0.447 61 K N 0.222 120.626 120.400 0.006 0.000 2.063 61 K HA -0.171 4.098 4.320 -0.084 0.000 0.208 61 K C 2.314 178.914 176.600 -0.000 0.000 1.048 61 K CA 1.551 57.833 56.287 -0.009 0.000 0.928 61 K CB -0.461 32.024 32.500 -0.026 0.000 0.713 61 K HN 0.488 nan 8.250 nan 0.000 0.442 62 A N 1.081 123.893 122.820 -0.014 0.000 1.877 62 A HA -0.231 4.039 4.320 -0.084 0.000 0.216 62 A C 2.005 179.631 177.584 0.070 0.000 1.186 62 A CA 1.878 53.914 52.037 -0.002 0.000 0.620 62 A CB -0.771 18.197 19.000 -0.052 0.000 0.822 62 A HN 0.369 nan 8.150 nan 0.000 0.443 63 H N -0.401 118.678 119.070 0.014 0.000 2.357 63 H HA 0.012 4.515 4.556 -0.088 0.000 0.301 63 H C 2.182 177.571 175.328 0.102 0.000 1.082 63 H CA 1.666 57.794 56.048 0.133 0.000 1.342 63 H CB -0.609 29.375 29.762 0.371 0.000 1.389 63 H HN 0.346 nan 8.280 nan 0.000 0.511 64 G N 1.126 109.938 108.800 0.020 0.000 2.469 64 G HA2 -0.352 3.558 3.960 -0.084 0.000 0.219 64 G HA3 -0.352 3.558 3.960 -0.084 0.000 0.219 64 G C 1.586 176.458 174.900 -0.046 0.000 1.150 64 G CA 1.248 46.319 45.100 -0.047 0.000 0.763 64 G HN 0.619 nan 8.290 nan 0.000 0.561 65 K N 0.458 120.847 120.400 -0.018 0.000 2.148 65 K HA 0.041 4.311 4.320 -0.084 0.000 0.204 65 K C 2.219 178.828 176.600 0.015 0.000 1.050 65 K CA 1.219 57.507 56.287 0.003 0.000 0.942 65 K CB -0.196 32.306 32.500 0.003 0.000 0.724 65 K HN 0.199 nan 8.250 nan 0.000 0.446 66 K N 1.258 121.649 120.400 -0.014 0.000 2.001 66 K HA -0.051 4.219 4.320 -0.084 0.000 0.208 66 K C 2.179 178.779 176.600 0.000 0.000 1.048 66 K CA 1.315 57.604 56.287 0.003 0.000 0.932 66 K CB -0.250 32.266 32.500 0.027 0.000 0.715 66 K HN -0.069 nan 8.250 nan 0.000 0.437 67 V N 1.812 121.657 119.914 -0.115 0.000 2.250 67 V HA -0.296 3.774 4.120 -0.084 0.000 0.250 67 V C 2.179 178.342 176.094 0.116 0.000 1.060 67 V CA 1.739 64.024 62.300 -0.025 0.000 1.030 67 V CB -0.416 31.344 31.823 -0.104 0.000 0.643 67 V HN 0.385 nan 8.190 nan 0.000 0.445 68 L N -0.048 121.245 121.223 0.117 0.000 2.341 68 L HA 0.033 4.322 4.340 -0.084 0.000 0.214 68 L C 2.411 179.503 176.870 0.371 0.000 1.115 68 L CA 1.520 56.507 54.840 0.245 0.000 0.820 68 L CB -1.002 41.156 42.059 0.165 0.000 0.944 68 L HN 0.494 nan 8.230 nan 0.000 0.452 69 G N -0.476 108.467 108.800 0.239 0.000 2.402 69 G HA2 -0.255 3.655 3.960 -0.084 0.000 0.216 69 G HA3 -0.255 3.655 3.960 -0.084 0.000 0.216 69 G C 1.668 176.711 174.900 0.238 0.000 1.162 69 G CA 0.754 45.990 45.100 0.226 0.000 0.777 69 G HN 0.481 nan 8.290 nan 0.000 0.539 70 A N 0.211 123.166 122.820 0.225 0.000 1.930 70 A HA 0.126 4.395 4.320 -0.084 0.000 0.217 70 A C 2.131 179.916 177.584 0.334 0.000 1.175 70 A CA 1.392 53.568 52.037 0.231 0.000 0.627 70 A CB -0.507 18.634 19.000 0.234 0.000 0.815 70 A HN 0.378 nan 8.150 nan 0.000 0.443 71 F N 0.858 120.942 119.950 0.223 0.000 2.095 71 F HA -0.191 4.291 4.527 -0.076 0.000 0.298 71 F C 2.725 178.586 175.800 0.102 0.000 1.104 71 F CA 1.915 60.023 58.000 0.179 0.000 1.232 71 F CB -0.450 38.607 39.000 0.096 0.000 0.987 71 F HN 0.241 nan 8.300 nan 0.000 0.475 72 S N 0.036 115.933 115.700 0.329 0.000 2.365 72 S HA -0.245 4.175 4.470 -0.084 0.000 0.225 72 S C 1.832 176.458 174.600 0.043 0.000 1.039 72 S CA 1.965 60.312 58.200 0.246 0.000 1.033 72 S CB -0.672 62.908 63.200 0.633 0.000 0.887 72 S HN 0.504 nan 8.310 nan 0.000 0.447 73 D N 0.564 121.016 120.400 0.088 0.000 2.182 73 D HA -0.032 4.558 4.640 -0.084 0.000 0.201 73 D C 2.030 178.324 176.300 -0.009 0.000 0.986 73 D CA 1.231 55.256 54.000 0.042 0.000 0.847 73 D CB -0.984 39.827 40.800 0.018 0.000 0.942 73 D HN 0.556 nan 8.370 nan 0.000 0.467 74 G N 0.430 109.179 108.800 -0.085 0.000 2.443 74 G HA2 -0.154 3.756 3.960 -0.084 0.000 0.219 74 G HA3 -0.154 3.756 3.960 -0.084 0.000 0.219 74 G C 1.637 176.443 174.900 -0.157 0.000 1.131 74 G CA 0.041 45.080 45.100 -0.101 0.000 0.775 74 G HN 0.276 nan 8.290 nan 0.000 0.547 75 L N 0.425 121.461 121.223 -0.313 0.000 2.376 75 L HA 0.075 4.365 4.340 -0.084 0.000 0.219 75 L C 2.855 179.577 176.870 -0.246 0.000 1.133 75 L CA 0.597 55.213 54.840 -0.372 0.000 0.816 75 L CB -0.097 41.630 42.059 -0.553 0.000 0.933 75 L HN 0.298 nan 8.230 nan 0.000 0.449 76 A N -1.994 120.698 122.820 -0.214 0.000 2.275 76 A HA 0.018 4.288 4.320 -0.084 0.000 0.212 76 A C 0.833 178.041 177.584 -0.628 0.000 1.201 76 A CA 0.229 52.060 52.037 -0.343 0.000 0.843 76 A CB -0.280 18.525 19.000 -0.325 0.000 0.873 76 A HN 0.414 nan 8.150 nan 0.000 0.492 77 H N -0.758 118.228 119.070 -0.140 0.000 2.790 77 H HA 0.170 4.676 4.556 -0.084 0.000 0.232 77 H C 0.196 175.456 175.328 -0.114 0.000 1.313 77 H CA -0.438 55.536 56.048 -0.124 0.000 1.011 77 H CB 0.499 30.168 29.762 -0.154 0.000 2.105 77 H HN 0.209 nan 8.280 nan 0.000 0.580 78 L N 0.740 121.922 121.223 -0.069 0.000 2.362 78 L HA -0.084 4.205 4.340 -0.084 0.000 0.219 78 L C 1.423 178.257 176.870 -0.060 0.000 1.134 78 L CA 1.412 56.201 54.840 -0.084 0.000 0.807 78 L CB -0.174 41.809 42.059 -0.126 0.000 0.927 78 L HN 0.281 nan 8.230 nan 0.000 0.447 79 D N -1.108 119.272 120.400 -0.032 0.000 2.339 79 D HA 0.026 4.616 4.640 -0.084 0.000 0.217 79 D C 0.173 176.463 176.300 -0.016 0.000 1.050 79 D CA 0.295 54.284 54.000 -0.018 0.000 0.856 79 D CB 0.162 40.967 40.800 0.007 0.000 0.922 79 D HN 0.367 nan 8.370 nan 0.000 0.518 80 N N 0.088 118.785 118.700 -0.005 0.000 2.646 80 N HA 0.191 4.880 4.740 -0.084 0.000 0.296 80 N C 1.059 176.557 175.510 -0.021 0.000 1.886 80 N CA -0.043 52.998 53.050 -0.016 0.000 0.855 80 N CB 1.129 39.615 38.487 -0.002 0.000 1.336 80 N HN -0.116 nan 8.380 nan 0.000 0.496 81 L N 0.159 121.380 121.223 -0.003 0.000 2.056 81 L HA -0.078 4.212 4.340 -0.084 0.000 0.207 81 L C 2.067 179.006 176.870 0.116 0.000 1.078 81 L CA 1.244 56.137 54.840 0.089 0.000 0.749 81 L CB -0.121 41.974 42.059 0.059 0.000 0.901 81 L HN 0.323 nan 8.230 nan 0.000 0.433 82 K N 0.021 120.420 120.400 -0.001 0.000 2.009 82 K HA -0.153 4.117 4.320 -0.084 0.000 0.210 82 K C 2.081 178.696 176.600 0.024 0.000 1.049 82 K CA 1.537 57.814 56.287 -0.016 0.000 0.929 82 K CB -0.580 31.788 32.500 -0.220 0.000 0.714 82 K HN 0.387 nan 8.250 nan 0.000 0.440 83 G N 0.434 109.216 108.800 -0.030 0.000 2.432 83 G HA2 -0.208 3.702 3.960 -0.084 0.000 0.219 83 G HA3 -0.208 3.702 3.960 -0.084 0.000 0.219 83 G C 1.433 176.263 174.900 -0.116 0.000 1.135 83 G CA 1.089 46.160 45.100 -0.048 0.000 0.767 83 G HN 0.229 nan 8.290 nan 0.000 0.550 84 T N 0.121 114.559 114.554 -0.194 0.000 2.951 84 T HA 0.068 4.367 4.350 -0.084 0.000 0.268 84 T C 1.341 175.712 174.700 -0.547 0.000 1.073 84 T CA 0.553 62.393 62.100 -0.434 0.000 1.134 84 T CB -0.174 68.365 68.868 -0.549 0.000 0.884 84 T HN 0.298 nan 8.240 nan 0.000 0.479 85 F N 0.073 119.972 119.950 -0.085 0.000 2.661 85 F HA 0.504 4.982 4.527 -0.082 0.000 0.306 85 F C 1.955 177.748 175.800 -0.011 0.000 1.094 85 F CA -0.588 57.373 58.000 -0.064 0.000 1.254 85 F CB 0.043 38.982 39.000 -0.101 0.000 1.040 85 F HN 0.042 nan 8.300 nan 0.000 0.562 86 A N -0.121 122.766 122.820 0.111 0.000 1.940 86 A HA -0.161 4.109 4.320 -0.084 0.000 0.219 86 A C 2.226 179.874 177.584 0.106 0.000 1.176 86 A CA 2.494 54.608 52.037 0.128 0.000 0.631 86 A CB -0.916 18.135 19.000 0.084 0.000 0.814 86 A HN 0.287 nan 8.150 nan 0.000 0.446 87 T N 0.075 114.670 114.554 0.069 0.000 2.809 87 T HA 0.033 4.333 4.350 -0.084 0.000 0.260 87 T C 1.827 176.592 174.700 0.109 0.000 1.039 87 T CA 1.111 63.248 62.100 0.062 0.000 1.141 87 T CB -0.311 68.572 68.868 0.025 0.000 0.869 87 T HN 0.342 nan 8.240 nan 0.000 0.437 88 L N 1.099 122.409 121.223 0.145 0.000 2.079 88 L HA -0.149 4.141 4.340 -0.084 0.000 0.210 88 L C 2.871 179.921 176.870 0.300 0.000 1.081 88 L CA 1.171 56.159 54.840 0.247 0.000 0.752 88 L CB -0.687 41.550 42.059 0.298 0.000 0.896 88 L HN 0.323 nan 8.230 nan 0.000 0.433 89 S N 0.069 115.905 115.700 0.227 0.000 2.359 89 S HA -0.259 4.161 4.470 -0.084 0.000 0.223 89 S C 1.791 176.505 174.600 0.190 0.000 1.039 89 S CA 1.940 60.292 58.200 0.253 0.000 1.042 89 S CB -0.132 63.219 63.200 0.251 0.000 0.915 89 S HN 0.482 nan 8.310 nan 0.000 0.439 90 E N 0.383 120.649 120.200 0.109 0.000 2.077 90 E HA -0.152 4.147 4.350 -0.084 0.000 0.193 90 E C 2.137 178.727 176.600 -0.017 0.000 0.989 90 E CA 1.377 57.791 56.400 0.025 0.000 0.800 90 E CB -0.341 29.378 29.700 0.032 0.000 0.746 90 E HN 0.513 nan 8.360 nan 0.000 0.452 91 L N 0.431 121.676 121.223 0.037 0.000 2.046 91 L HA -0.181 4.109 4.340 -0.084 0.000 0.208 91 L C 1.952 178.757 176.870 -0.109 0.000 1.077 91 L CA 2.017 56.837 54.840 -0.034 0.000 0.747 91 L CB -0.391 41.666 42.059 -0.003 0.000 0.896 91 L HN 0.053 nan 8.230 nan 0.000 0.432 92 H N -1.783 117.286 119.070 -0.001 0.000 2.389 92 H HA -0.135 4.369 4.556 -0.086 0.000 0.299 92 H C 2.381 177.622 175.328 -0.145 0.000 1.081 92 H CA 1.797 57.881 56.048 0.059 0.000 1.345 92 H CB -0.584 29.403 29.762 0.375 0.000 1.393 92 H HN 0.567 nan 8.280 nan 0.000 0.520 93 C N 0.530 119.573 119.300 -0.429 0.000 2.491 93 C HA -0.141 4.269 4.460 -0.084 0.000 0.283 93 C C 2.288 177.002 174.990 -0.459 0.000 1.238 93 C CA 1.564 60.047 59.018 -0.891 0.000 1.735 93 C CB -0.530 26.481 27.740 -1.214 0.000 2.080 93 C HN 0.576 nan 8.230 nan 0.000 0.463 94 D N -0.350 119.852 120.400 -0.330 0.000 2.162 94 D HA -0.057 4.532 4.640 -0.084 0.000 0.203 94 D C 2.202 178.270 176.300 -0.386 0.000 0.967 94 D CA 1.069 54.928 54.000 -0.236 0.000 0.840 94 D CB -0.407 40.351 40.800 -0.071 0.000 0.972 94 D HN 0.618 nan 8.370 nan 0.000 0.482 95 K N 0.126 120.302 120.400 -0.374 0.000 2.141 95 K HA 0.126 4.395 4.320 -0.084 0.000 0.202 95 K C 1.901 178.212 176.600 -0.482 0.000 1.045 95 K CA 0.202 56.285 56.287 -0.340 0.000 0.971 95 K CB 0.271 32.673 32.500 -0.164 0.000 0.795 95 K HN 0.028 nan 8.250 nan 0.000 0.459 96 L N -0.028 120.937 121.223 -0.430 0.000 2.477 96 L HA 0.101 4.391 4.340 -0.084 0.000 0.220 96 L C -0.193 176.575 176.870 -0.170 0.000 1.106 96 L CA -0.036 54.644 54.840 -0.266 0.000 0.851 96 L CB -0.286 41.613 42.059 -0.267 0.000 0.994 96 L HN 0.305 nan 8.230 nan 0.000 0.462 97 H N -0.608 118.465 119.070 0.005 0.000 2.692 97 H HA -0.106 4.399 4.556 -0.085 0.000 0.316 97 H C -0.302 175.113 175.328 0.146 0.000 1.176 97 H CA 0.160 56.247 56.048 0.065 0.000 1.142 97 H CB -2.044 27.760 29.762 0.069 0.000 1.475 97 H HN 0.087 nan 8.280 nan 0.000 0.423 98 V N 1.632 121.608 119.914 0.102 0.000 2.348 98 V HA 0.029 4.098 4.120 -0.084 0.000 0.270 98 V C 0.949 177.026 176.094 -0.028 0.000 1.037 98 V CA -0.618 61.586 62.300 -0.161 0.000 0.872 98 V CB 1.700 33.339 31.823 -0.307 0.000 1.002 98 V HN 0.297 nan 8.190 nan 0.000 0.464 99 D N 8.268 128.659 120.400 -0.014 0.000 2.502 99 D HA 0.037 4.626 4.640 -0.084 0.000 0.249 99 D C -1.401 174.600 176.300 -0.500 0.000 1.188 99 D CA -1.512 52.420 54.000 -0.114 0.000 0.890 99 D CB 1.682 42.488 40.800 0.009 0.000 1.140 99 D HN 0.249 nan 8.370 nan 0.000 0.505 100 P HA -0.157 nan 4.420 nan 0.000 0.222 100 P C 0.968 177.879 177.300 -0.648 0.000 1.142 100 P CA 0.789 63.271 63.100 -1.030 0.000 0.788 100 P CB 0.243 31.552 31.700 -0.652 0.000 0.767 101 E N 0.711 120.693 120.200 -0.364 0.000 2.209 101 E HA -0.225 4.075 4.350 -0.084 0.000 0.196 101 E C 1.517 177.991 176.600 -0.211 0.000 0.993 101 E CA 1.606 57.884 56.400 -0.202 0.000 0.819 101 E CB -1.131 28.509 29.700 -0.100 0.000 0.745 101 E HN 0.265 nan 8.360 nan 0.000 0.477 102 N N -0.956 117.548 118.700 -0.326 0.000 2.205 102 N HA -0.144 4.546 4.740 -0.084 0.000 0.186 102 N C 1.110 176.549 175.510 -0.119 0.000 1.015 102 N CA 1.427 54.341 53.050 -0.226 0.000 0.862 102 N CB -0.225 38.083 38.487 -0.299 0.000 0.986 102 N HN 0.178 nan 8.380 nan 0.000 0.429 103 F N 0.827 120.722 119.950 -0.091 0.000 2.186 103 F HA 0.014 4.489 4.527 -0.086 0.000 0.299 103 F C 2.392 178.142 175.800 -0.084 0.000 1.090 103 F CA 0.626 58.563 58.000 -0.105 0.000 1.307 103 F CB -0.733 38.175 39.000 -0.153 0.000 1.019 103 F HN 0.005 nan 8.300 nan 0.000 0.489 104 R N 0.786 121.327 120.500 0.069 0.000 2.075 104 R HA -0.093 4.196 4.340 -0.084 0.000 0.232 104 R C 2.096 178.388 176.300 -0.014 0.000 1.126 104 R CA 1.070 57.183 56.100 0.022 0.000 0.963 104 R CB -0.337 29.953 30.300 -0.016 0.000 0.858 104 R HN 0.296 nan 8.270 nan 0.000 0.435 105 L N 0.562 121.739 121.223 -0.077 0.000 2.046 105 L HA -0.181 4.109 4.340 -0.084 0.000 0.208 105 L C 2.462 179.326 176.870 -0.010 0.000 1.077 105 L CA 0.648 55.393 54.840 -0.159 0.000 0.747 105 L CB -0.541 41.298 42.059 -0.367 0.000 0.896 105 L HN 0.260 nan 8.230 nan 0.000 0.432 106 L N 0.572 121.813 121.223 0.031 0.000 2.083 106 L HA -0.065 4.225 4.340 -0.084 0.000 0.209 106 L C 2.377 179.258 176.870 0.017 0.000 1.083 106 L CA 2.033 56.900 54.840 0.046 0.000 0.752 106 L CB -1.056 41.042 42.059 0.066 0.000 0.899 106 L HN 0.132 nan 8.230 nan 0.000 0.433 107 G N -0.835 107.980 108.800 0.026 0.000 2.422 107 G HA2 -0.299 3.610 3.960 -0.084 0.000 0.218 107 G HA3 -0.299 3.610 3.960 -0.084 0.000 0.218 107 G C 1.442 176.377 174.900 0.058 0.000 1.146 107 G CA 0.814 45.932 45.100 0.030 0.000 0.769 107 G HN 0.444 nan 8.290 nan 0.000 0.547 108 N N 0.213 118.953 118.700 0.067 0.000 2.216 108 N HA -0.064 4.626 4.740 -0.084 0.000 0.183 108 N C 2.313 177.879 175.510 0.094 0.000 1.017 108 N CA 0.847 53.952 53.050 0.093 0.000 0.861 108 N CB -0.318 38.225 38.487 0.095 0.000 0.986 108 N HN 0.198 nan 8.380 nan 0.000 0.428 109 V N 1.344 121.315 119.914 0.095 0.000 2.358 109 V HA -0.139 3.930 4.120 -0.084 0.000 0.246 109 V C 2.346 178.440 176.094 -0.001 0.000 1.047 109 V CA 0.831 63.168 62.300 0.061 0.000 1.035 109 V CB -0.490 31.378 31.823 0.075 0.000 0.658 109 V HN 0.174 nan 8.190 nan 0.000 0.452 110 L N 0.209 121.421 121.223 -0.018 0.000 2.012 110 L HA -0.156 4.134 4.340 -0.084 0.000 0.210 110 L C 2.397 179.237 176.870 -0.049 0.000 1.073 110 L CA 1.981 56.787 54.840 -0.057 0.000 0.748 110 L CB -0.658 41.328 42.059 -0.121 0.000 0.891 110 L HN 0.135 nan 8.230 nan 0.000 0.431 111 V N -1.015 118.907 119.914 0.014 0.000 2.282 111 V HA -0.411 3.659 4.120 -0.084 0.000 0.249 111 V C 2.676 178.700 176.094 -0.116 0.000 1.057 111 V CA 2.052 64.362 62.300 0.018 0.000 1.032 111 V CB -0.980 30.957 31.823 0.190 0.000 0.645 111 V HN 0.676 nan 8.190 nan 0.000 0.447 112 C N -0.787 118.488 119.300 -0.042 0.000 2.429 112 C HA -0.112 4.298 4.460 -0.084 0.000 0.277 112 C C 2.754 177.688 174.990 -0.092 0.000 1.262 112 C CA 0.983 59.969 59.018 -0.053 0.000 1.733 112 C CB -0.842 26.883 27.740 -0.026 0.000 2.010 112 C HN 0.460 nan 8.230 nan 0.000 0.483 113 V N 0.871 120.729 119.914 -0.093 0.000 2.427 113 V HA -0.192 3.878 4.120 -0.084 0.000 0.248 113 V C 2.265 178.281 176.094 -0.131 0.000 1.051 113 V CA 1.766 64.024 62.300 -0.070 0.000 1.048 113 V CB -0.559 31.217 31.823 -0.078 0.000 0.666 113 V HN 0.551 nan 8.190 nan 0.000 0.456 114 L N 0.038 121.108 121.223 -0.256 0.000 2.056 114 L HA -0.108 4.182 4.340 -0.084 0.000 0.207 114 L C 2.781 179.360 176.870 -0.484 0.000 1.078 114 L CA 1.458 56.113 54.840 -0.309 0.000 0.749 114 L CB -0.922 40.826 42.059 -0.518 0.000 0.901 114 L HN 0.332 nan 8.230 nan 0.000 0.433 115 A N -0.595 121.729 122.820 -0.827 0.000 1.873 115 A HA -0.328 3.942 4.320 -0.084 0.000 0.218 115 A C 2.282 179.845 177.584 -0.034 0.000 1.193 115 A CA 2.112 53.928 52.037 -0.369 0.000 0.629 115 A CB -1.199 17.732 19.000 -0.115 0.000 0.826 115 A HN 0.554 nan 8.150 nan 0.000 0.447 116 H N -2.185 116.806 119.070 -0.131 0.000 2.319 116 H HA -0.257 4.253 4.556 -0.076 0.000 0.299 116 H C 2.208 177.472 175.328 -0.107 0.000 1.092 116 H CA 2.255 58.250 56.048 -0.089 0.000 1.302 116 H CB -0.093 29.617 29.762 -0.086 0.000 1.373 116 H HN 0.725 nan 8.280 nan 0.000 0.497 117 H N -0.557 118.293 119.070 -0.367 0.000 2.363 117 H HA -0.054 4.451 4.556 -0.084 0.000 0.301 117 H C 1.578 176.572 175.328 -0.556 0.000 1.074 117 H CA 1.823 57.506 56.048 -0.607 0.000 1.354 117 H CB -0.269 29.022 29.762 -0.786 0.000 1.397 117 H HN 0.270 nan 8.280 nan 0.000 0.516 118 F N -0.224 119.633 119.950 -0.155 0.000 2.776 118 F HA 0.198 4.676 4.527 -0.082 0.000 0.300 118 F C 2.021 177.791 175.800 -0.050 0.000 1.116 118 F CA 0.197 58.128 58.000 -0.115 0.000 1.375 118 F CB 0.068 39.076 39.000 0.014 0.000 1.109 118 F HN 0.441 nan 8.300 nan 0.000 0.585 119 G N 2.118 110.965 108.800 0.078 0.000 2.652 119 G HA2 -0.527 3.383 3.960 -0.084 0.000 0.318 119 G HA3 -0.527 3.383 3.960 -0.084 0.000 0.318 119 G C 1.157 176.151 174.900 0.157 0.000 1.295 119 G CA 1.041 46.193 45.100 0.088 0.000 0.999 119 G HN 0.449 nan 8.290 nan 0.000 0.548 120 K N 0.738 121.202 120.400 0.106 0.000 2.286 120 K HA -0.072 4.198 4.320 -0.084 0.000 0.203 120 K C 2.102 178.771 176.600 0.115 0.000 1.045 120 K CA 2.488 58.836 56.287 0.101 0.000 0.935 120 K CB -0.265 32.272 32.500 0.062 0.000 0.737 120 K HN 0.697 nan 8.250 nan 0.000 0.460 121 E N -0.214 120.070 120.200 0.140 0.000 2.347 121 E HA -0.131 4.169 4.350 -0.084 0.000 0.196 121 E C -0.321 176.372 176.600 0.156 0.000 1.008 121 E CA 0.075 56.548 56.400 0.122 0.000 0.852 121 E CB -0.013 29.760 29.700 0.121 0.000 0.783 121 E HN 0.407 nan 8.360 nan 0.000 0.505 122 F N 2.996 122.987 119.950 0.069 0.000 2.661 122 F HA 0.103 4.583 4.527 -0.079 0.000 0.356 122 F C 0.085 175.921 175.800 0.060 0.000 1.244 122 F CA -0.250 57.787 58.000 0.062 0.000 1.290 122 F CB -0.438 38.622 39.000 0.101 0.000 1.677 122 F HN -0.157 nan 8.300 nan 0.000 0.649 123 T N 1.652 116.130 114.554 -0.126 0.000 2.828 123 T HA 0.216 4.515 4.350 -0.084 0.000 0.290 123 T C -1.558 173.040 174.700 -0.171 0.000 1.019 123 T CA -1.504 60.544 62.100 -0.087 0.000 1.031 123 T CB 1.038 69.873 68.868 -0.054 0.000 1.001 123 T HN 0.134 nan 8.240 nan 0.000 0.531 124 P HA -0.061 nan 4.420 nan 0.000 0.216 124 P C -1.457 175.782 177.300 -0.102 0.000 1.157 124 P CA 1.395 64.451 63.100 -0.073 0.000 0.880 124 P CB -1.165 30.521 31.700 -0.024 0.000 0.791 125 P HA -0.102 nan 4.420 nan 0.000 0.217 125 P C 1.568 178.804 177.300 -0.106 0.000 1.150 125 P CA 1.080 64.136 63.100 -0.073 0.000 0.832 125 P CB -0.460 31.211 31.700 -0.048 0.000 0.787 126 V N -0.008 119.798 119.914 -0.179 0.000 2.358 126 V HA -0.266 3.804 4.120 -0.084 0.000 0.246 126 V C 2.716 178.630 176.094 -0.299 0.000 1.047 126 V CA 1.861 64.041 62.300 -0.201 0.000 1.035 126 V CB -1.294 30.352 31.823 -0.296 0.000 0.658 126 V HN 0.191 nan 8.190 nan 0.000 0.452 127 Q N 0.272 119.703 119.800 -0.616 0.000 2.061 127 Q HA -0.260 4.030 4.340 -0.084 0.000 0.204 127 Q C 2.273 178.262 176.000 -0.018 0.000 0.984 127 Q CA 2.274 57.829 55.803 -0.414 0.000 0.846 127 Q CB -0.326 28.276 28.738 -0.227 0.000 0.902 127 Q HN 0.613 nan 8.270 nan 0.000 0.421 128 A N 0.769 123.565 122.820 -0.040 0.000 1.940 128 A HA -0.170 4.100 4.320 -0.084 0.000 0.219 128 A C 2.284 179.880 177.584 0.021 0.000 1.176 128 A CA 1.863 53.906 52.037 0.008 0.000 0.631 128 A CB -1.009 17.986 19.000 -0.009 0.000 0.814 128 A HN 0.599 nan 8.150 nan 0.000 0.446 129 A N -1.492 121.330 122.820 0.004 0.000 1.877 129 A HA -0.102 4.168 4.320 -0.084 0.000 0.216 129 A C 2.103 179.654 177.584 -0.055 0.000 1.186 129 A CA 1.589 53.604 52.037 -0.037 0.000 0.620 129 A CB -0.857 18.103 19.000 -0.067 0.000 0.822 129 A HN 0.577 nan 8.150 nan 0.000 0.443 130 Y N 0.296 120.628 120.300 0.054 0.000 2.224 130 Y HA -0.216 4.284 4.550 -0.083 0.000 0.289 130 Y C 2.884 178.861 175.900 0.129 0.000 1.146 130 Y CA 1.758 59.946 58.100 0.146 0.000 1.182 130 Y CB -0.040 38.605 38.460 0.309 0.000 0.983 130 Y HN 0.336 nan 8.280 nan 0.000 0.524 131 Q N 0.504 120.437 119.800 0.221 0.000 2.084 131 Q HA -0.195 4.095 4.340 -0.084 0.000 0.202 131 Q C 2.002 178.050 176.000 0.080 0.000 0.978 131 Q CA 1.504 57.397 55.803 0.151 0.000 0.844 131 Q CB -0.319 28.489 28.738 0.117 0.000 0.898 131 Q HN 0.529 nan 8.270 nan 0.000 0.426 132 K N 0.068 120.489 120.400 0.035 0.000 2.057 132 K HA -0.083 4.187 4.320 -0.084 0.000 0.207 132 K C 2.237 178.815 176.600 -0.036 0.000 1.049 132 K CA 1.212 57.493 56.287 -0.010 0.000 0.931 132 K CB -0.162 32.322 32.500 -0.028 0.000 0.714 132 K HN -0.036 nan 8.250 nan 0.000 0.440 133 V N 1.560 121.440 119.914 -0.057 0.000 2.295 133 V HA -0.228 3.842 4.120 -0.084 0.000 0.246 133 V C 2.397 178.495 176.094 0.007 0.000 1.049 133 V CA 1.961 64.207 62.300 -0.091 0.000 1.024 133 V CB -0.430 31.277 31.823 -0.194 0.000 0.648 133 V HN 0.271 nan 8.190 nan 0.000 0.447 134 V N -1.118 118.865 119.914 0.116 0.000 2.548 134 V HA -0.031 4.039 4.120 -0.084 0.000 0.249 134 V C 2.410 178.539 176.094 0.058 0.000 1.055 134 V CA 1.706 64.104 62.300 0.163 0.000 1.065 134 V CB -1.174 30.758 31.823 0.181 0.000 0.681 134 V HN 0.369 nan 8.190 nan 0.000 0.462 135 A N 1.400 124.240 122.820 0.034 0.000 1.930 135 A HA 0.131 4.401 4.320 -0.084 0.000 0.217 135 A C 2.365 179.930 177.584 -0.031 0.000 1.175 135 A CA 1.701 53.742 52.037 0.007 0.000 0.627 135 A CB -1.403 17.602 19.000 0.009 0.000 0.815 135 A HN 0.666 nan 8.150 nan 0.000 0.443 136 G N -0.338 108.429 108.800 -0.055 0.000 2.421 136 G HA2 -0.144 3.766 3.960 -0.084 0.000 0.216 136 G HA3 -0.144 3.766 3.960 -0.084 0.000 0.216 136 G C 1.526 176.346 174.900 -0.132 0.000 1.171 136 G CA 1.289 46.333 45.100 -0.092 0.000 0.775 136 G HN 0.296 nan 8.290 nan 0.000 0.543 137 V N 1.646 121.456 119.914 -0.174 0.000 2.287 137 V HA -0.162 3.908 4.120 -0.084 0.000 0.248 137 V C 3.358 179.219 176.094 -0.389 0.000 1.053 137 V CA 2.109 64.181 62.300 -0.380 0.000 1.027 137 V CB -0.922 30.688 31.823 -0.355 0.000 0.646 137 V HN 0.487 nan 8.190 nan 0.000 0.447 138 A N 0.352 123.057 122.820 -0.192 0.000 1.940 138 A HA -0.239 4.031 4.320 -0.084 0.000 0.219 138 A C 2.027 179.584 177.584 -0.044 0.000 1.176 138 A CA 2.145 54.127 52.037 -0.093 0.000 0.631 138 A CB -0.624 18.405 19.000 0.049 0.000 0.814 138 A HN 0.612 nan 8.150 nan 0.000 0.446 139 N N 0.185 118.855 118.700 -0.050 0.000 2.300 139 N HA 0.003 4.693 4.740 -0.084 0.000 0.179 139 N C 1.817 177.326 175.510 -0.002 0.000 1.016 139 N CA 1.325 54.369 53.050 -0.010 0.000 0.876 139 N CB -0.530 37.943 38.487 -0.024 0.000 0.979 139 N HN 0.463 nan 8.380 nan 0.000 0.432 140 A N 0.949 123.725 122.820 -0.073 0.000 1.898 140 A HA -0.001 4.268 4.320 -0.084 0.000 0.216 140 A C 2.232 179.818 177.584 0.003 0.000 1.181 140 A CA 0.850 52.873 52.037 -0.024 0.000 0.620 140 A CB -0.639 18.364 19.000 0.006 0.000 0.819 140 A HN 0.205 nan 8.150 nan 0.000 0.442 141 L N -1.024 120.068 121.223 -0.218 0.000 2.395 141 L HA -0.038 4.252 4.340 -0.084 0.000 0.218 141 L C 2.665 179.599 176.870 0.107 0.000 1.130 141 L CA 0.658 55.332 54.840 -0.277 0.000 0.826 141 L CB -0.160 41.235 42.059 -1.107 0.000 0.941 141 L HN 0.427 nan 8.230 nan 0.000 0.451 142 A N -1.775 121.122 122.820 0.130 0.000 2.178 142 A HA -0.145 4.125 4.320 -0.084 0.000 0.211 142 A C 2.104 179.823 177.584 0.226 0.000 1.157 142 A CA 0.320 52.404 52.037 0.080 0.000 0.780 142 A CB -0.692 18.295 19.000 -0.022 0.000 0.828 142 A HN 0.455 nan 8.150 nan 0.000 0.476 143 H N 0.094 119.259 119.070 0.157 0.000 2.457 143 H HA 0.014 4.520 4.556 -0.084 0.000 0.294 143 H C 0.549 175.996 175.328 0.197 0.000 1.064 143 H CA 1.232 57.363 56.048 0.140 0.000 1.330 143 H CB 0.259 30.074 29.762 0.088 0.000 1.395 143 H HN 0.184 nan 8.280 nan 0.000 0.541 144 K N 0.554 121.045 120.400 0.152 0.000 2.397 144 K HA 0.040 4.310 4.320 -0.084 0.000 0.202 144 K C -0.461 176.258 176.600 0.199 0.000 1.022 144 K CA -0.257 56.066 56.287 0.060 0.000 1.141 144 K CB -0.238 32.316 32.500 0.088 0.000 0.857 144 K HN 0.309 nan 8.250 nan 0.000 0.514 145 Y N 1.534 121.880 120.300 0.076 0.000 2.497 145 Y HA -0.042 4.457 4.550 -0.084 0.000 0.334 145 Y C 1.199 177.161 175.900 0.104 0.000 1.199 145 Y CA 0.105 58.251 58.100 0.077 0.000 1.425 145 Y CB 0.456 38.943 38.460 0.045 0.000 1.291 145 Y HN 0.293 nan 8.280 nan 0.000 0.562 146 H N 0.000 119.126 119.070 0.093 0.000 2.539 146 H HA 0.000 4.506 4.556 -0.083 0.000 0.296 146 H CA 0.000 56.079 56.048 0.052 0.000 1.023 146 H CB 0.000 29.766 29.762 0.006 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496