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 1nej_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPVEKSA VTALWGKVNV DEVGGEALGR 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 0.000 176.087 176.094 -0.011 0.000 1.182 1 V CA 0.000 62.332 62.300 0.054 0.000 1.235 1 V CB 0.000 31.840 31.823 0.028 0.000 1.184 2 H N 5.626 124.690 119.070 -0.011 0.000 2.641 2 H HA 0.569 5.125 4.556 -0.000 0.000 0.295 2 H C -0.904 174.410 175.328 -0.024 0.000 1.070 2 H CA -0.238 55.801 56.048 -0.016 0.000 1.257 2 H CB 1.135 30.892 29.762 -0.010 0.000 1.393 2 H HN 0.411 nan 8.280 nan 0.000 0.464 3 L N 1.016 122.243 121.223 0.007 0.000 2.319 3 L HA 0.386 4.726 4.340 -0.000 0.000 0.267 3 L C 0.808 177.665 176.870 -0.021 0.000 1.011 3 L CA -1.108 53.722 54.840 -0.016 0.000 0.818 3 L CB 0.750 42.773 42.059 -0.061 0.000 1.316 3 L HN 0.280 nan 8.230 nan 0.000 0.432 4 T N 0.005 114.547 114.554 -0.021 0.000 2.901 4 T HA 0.268 4.617 4.350 -0.000 0.000 0.301 4 T C -1.686 172.993 174.700 -0.036 0.000 1.012 4 T CA -0.867 61.221 62.100 -0.020 0.000 1.135 4 T CB 0.730 69.589 68.868 -0.016 0.000 0.936 4 T HN 0.554 nan 8.240 nan 0.000 0.539 5 P HA -0.138 nan 4.420 nan 0.000 0.217 5 P C 1.519 178.796 177.300 -0.037 0.000 1.148 5 P CA 0.592 63.670 63.100 -0.036 0.000 0.834 5 P CB 0.030 31.716 31.700 -0.024 0.000 0.783 6 V N -0.243 119.652 119.914 -0.032 0.000 2.427 6 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 6 V C 1.940 178.008 176.094 -0.043 0.000 1.051 6 V CA 1.949 64.231 62.300 -0.030 0.000 1.048 6 V CB -0.688 31.121 31.823 -0.023 0.000 0.666 6 V HN 0.114 nan 8.190 nan 0.000 0.456 7 E N -0.738 119.428 120.200 -0.057 0.000 2.158 7 E HA -0.120 4.229 4.350 -0.000 0.000 0.191 7 E C 2.174 178.707 176.600 -0.112 0.000 0.982 7 E CA 0.544 56.894 56.400 -0.083 0.000 0.823 7 E CB -0.102 29.548 29.700 -0.083 0.000 0.766 7 E HN 0.360 nan 8.360 nan 0.000 0.468 8 K N 0.726 121.067 120.400 -0.098 0.000 2.148 8 K HA -0.040 4.280 4.320 -0.000 0.000 0.204 8 K C 2.032 178.576 176.600 -0.092 0.000 1.050 8 K CA 0.876 57.095 56.287 -0.113 0.000 0.942 8 K CB 0.070 32.513 32.500 -0.095 0.000 0.724 8 K HN -0.040 nan 8.250 nan 0.000 0.446 9 S N 0.368 116.032 115.700 -0.061 0.000 2.395 9 S HA -0.012 4.458 4.470 -0.000 0.000 0.225 9 S C 1.973 176.559 174.600 -0.024 0.000 1.027 9 S CA 0.859 59.038 58.200 -0.034 0.000 0.965 9 S CB 0.015 63.202 63.200 -0.020 0.000 0.812 9 S HN 0.435 nan 8.310 nan 0.000 0.482 10 A N 1.616 124.413 122.820 -0.037 0.000 1.972 10 A HA -0.052 4.268 4.320 -0.000 0.000 0.219 10 A C 2.380 179.959 177.584 -0.008 0.000 1.169 10 A CA 1.666 53.692 52.037 -0.019 0.000 0.635 10 A CB -0.894 18.085 19.000 -0.034 0.000 0.810 10 A HN 0.499 nan 8.150 nan 0.000 0.446 11 V N -2.852 116.999 119.914 -0.105 0.000 2.488 11 V HA -0.116 4.004 4.120 -0.000 0.000 0.246 11 V C 2.147 178.257 176.094 0.026 0.000 1.046 11 V CA 2.406 64.590 62.300 -0.194 0.000 1.053 11 V CB -1.728 29.717 31.823 -0.629 0.000 0.679 11 V HN 0.413 nan 8.190 nan 0.000 0.458 12 T N 1.177 115.735 114.554 0.006 0.000 2.904 12 T HA 0.099 4.449 4.350 -0.000 0.000 0.267 12 T C 2.145 176.935 174.700 0.149 0.000 1.059 12 T CA 1.611 63.761 62.100 0.083 0.000 1.137 12 T CB -0.429 68.451 68.868 0.020 0.000 0.879 12 T HN 0.713 nan 8.240 nan 0.000 0.467 13 A N 1.456 124.340 122.820 0.108 0.000 1.929 13 A HA 0.137 4.457 4.320 -0.000 0.000 0.216 13 A C 2.246 179.916 177.584 0.144 0.000 1.176 13 A CA 0.702 52.805 52.037 0.111 0.000 0.628 13 A CB -0.625 18.421 19.000 0.077 0.000 0.816 13 A HN 0.377 nan 8.150 nan 0.000 0.444 14 L N -1.386 119.926 121.223 0.148 0.000 2.109 14 L HA -0.077 4.263 4.340 -0.000 0.000 0.207 14 L C 2.180 179.122 176.870 0.120 0.000 1.086 14 L CA 1.529 56.401 54.840 0.054 0.000 0.760 14 L CB -0.805 41.307 42.059 0.089 0.000 0.910 14 L HN 0.768 nan 8.230 nan 0.000 0.437 15 W N 0.590 121.941 121.300 0.085 0.000 2.467 15 W HA -0.084 4.575 4.660 -0.000 0.000 0.275 15 W C 1.869 178.459 176.519 0.119 0.000 1.239 15 W CA 1.030 58.448 57.345 0.121 0.000 1.266 15 W CB -0.030 29.520 29.460 0.150 0.000 1.112 15 W HN 0.270 nan 8.180 nan 0.000 0.576 16 G N 0.557 109.507 108.800 0.250 0.000 2.422 16 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 16 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 16 G C 1.451 176.419 174.900 0.112 0.000 1.140 16 G CA 0.472 45.665 45.100 0.155 0.000 0.775 16 G HN 0.176 nan 8.290 nan 0.000 0.545 17 K N -0.031 120.475 120.400 0.178 0.000 2.404 17 K HA 0.256 4.576 4.320 -0.000 0.000 0.194 17 K C 0.311 177.059 176.600 0.246 0.000 1.023 17 K CA -0.349 56.073 56.287 0.226 0.000 1.094 17 K CB 0.789 33.511 32.500 0.371 0.000 0.841 17 K HN 0.174 nan 8.250 nan 0.000 0.523 18 V N 2.113 122.115 119.914 0.147 0.000 2.881 18 V HA 0.021 4.141 4.120 -0.000 0.000 0.303 18 V C 0.123 176.137 176.094 -0.133 0.000 1.070 18 V CA -0.515 61.784 62.300 -0.003 0.000 1.074 18 V CB 1.129 32.693 31.823 -0.431 0.000 1.012 18 V HN 0.244 nan 8.190 nan 0.000 0.482 19 N N 3.867 122.478 118.700 -0.147 0.000 2.482 19 N HA 0.058 4.798 4.740 -0.000 0.000 0.242 19 N C 0.527 175.939 175.510 -0.162 0.000 1.100 19 N CA -0.115 52.865 53.050 -0.116 0.000 0.946 19 N CB 1.171 39.630 38.487 -0.048 0.000 1.227 19 N HN 0.603 nan 8.380 nan 0.000 0.508 20 V N 0.029 119.858 119.914 -0.142 0.000 3.535 20 V HA 0.060 4.180 4.120 -0.000 0.000 0.276 20 V C 0.319 176.372 176.094 -0.069 0.000 1.227 20 V CA 0.645 62.871 62.300 -0.124 0.000 1.209 20 V CB -0.512 31.264 31.823 -0.080 0.000 0.969 20 V HN 0.323 nan 8.190 nan 0.000 0.469 21 D N 0.656 121.015 120.400 -0.068 0.000 3.165 21 D HA 0.132 4.772 4.640 -0.000 0.000 0.264 21 D C 1.550 177.827 176.300 -0.038 0.000 1.363 21 D CA 0.502 54.480 54.000 -0.038 0.000 1.166 21 D CB 0.189 40.974 40.800 -0.026 0.000 1.291 21 D HN 0.533 nan 8.370 nan 0.000 0.390 22 E N 0.475 120.652 120.200 -0.038 0.000 2.394 22 E HA 0.120 4.470 4.350 -0.000 0.000 0.191 22 E C 1.005 177.570 176.600 -0.059 0.000 1.044 22 E CA -0.071 56.316 56.400 -0.021 0.000 0.939 22 E CB 1.164 30.873 29.700 0.015 0.000 1.089 22 E HN -0.002 nan 8.360 nan 0.000 0.456 23 V N -0.342 119.478 119.914 -0.157 0.000 2.581 23 V HA 0.003 4.122 4.120 -0.000 0.000 0.240 23 V C 2.182 178.164 176.094 -0.187 0.000 1.054 23 V CA 1.622 63.743 62.300 -0.299 0.000 1.076 23 V CB -0.045 31.508 31.823 -0.449 0.000 0.748 23 V HN 0.434 nan 8.190 nan 0.000 0.474 24 G N 0.306 109.033 108.800 -0.122 0.000 2.422 24 G HA2 -0.137 3.822 3.960 -0.000 0.000 0.218 24 G HA3 -0.137 3.822 3.960 -0.000 0.000 0.218 24 G C 1.566 176.445 174.900 -0.036 0.000 1.146 24 G CA 0.971 46.039 45.100 -0.054 0.000 0.769 24 G HN 0.578 nan 8.290 nan 0.000 0.547 25 G N -0.065 108.717 108.800 -0.030 0.000 2.484 25 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.218 25 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.218 25 G C 1.470 176.356 174.900 -0.023 0.000 1.130 25 G CA 0.947 46.041 45.100 -0.010 0.000 0.784 25 G HN 0.524 nan 8.290 nan 0.000 0.543 26 E N 0.045 120.221 120.200 -0.040 0.000 2.170 26 E HA 0.156 4.506 4.350 -0.000 0.000 0.191 26 E C 2.695 179.260 176.600 -0.059 0.000 0.981 26 E CA 0.570 56.950 56.400 -0.034 0.000 0.830 26 E CB -0.015 29.681 29.700 -0.007 0.000 0.775 26 E HN 0.324 nan 8.360 nan 0.000 0.470 27 A N 1.002 123.776 122.820 -0.076 0.000 1.872 27 A HA -0.122 4.198 4.320 -0.000 0.000 0.214 27 A C 2.062 179.622 177.584 -0.041 0.000 1.187 27 A CA 0.887 52.881 52.037 -0.072 0.000 0.614 27 A CB -0.512 18.434 19.000 -0.090 0.000 0.826 27 A HN 0.339 nan 8.150 nan 0.000 0.442 28 L N -0.273 120.927 121.223 -0.038 0.000 2.291 28 L HA 0.104 4.444 4.340 -0.000 0.000 0.214 28 L C 2.242 179.059 176.870 -0.088 0.000 1.120 28 L CA 1.626 56.431 54.840 -0.059 0.000 0.799 28 L CB -0.389 41.629 42.059 -0.067 0.000 0.925 28 L HN 0.310 nan 8.230 nan 0.000 0.446 29 G N -0.958 107.804 108.800 -0.063 0.000 2.408 29 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.215 29 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.215 29 G C 1.705 176.561 174.900 -0.073 0.000 1.156 29 G CA 0.280 45.344 45.100 -0.060 0.000 0.793 29 G HN 0.325 nan 8.290 nan 0.000 0.535 30 R N -0.684 119.769 120.500 -0.079 0.000 2.240 30 R HA 0.187 4.527 4.340 -0.000 0.000 0.203 30 R C 2.278 178.503 176.300 -0.125 0.000 1.011 30 R CA 0.147 56.180 56.100 -0.113 0.000 1.007 30 R CB -0.215 30.013 30.300 -0.120 0.000 0.911 30 R HN 0.332 nan 8.270 nan 0.000 0.468 31 L N 0.945 122.136 121.223 -0.053 0.000 2.056 31 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 31 L C 1.743 178.589 176.870 -0.040 0.000 1.078 31 L CA 1.731 56.593 54.840 0.036 0.000 0.749 31 L CB -0.157 41.941 42.059 0.064 0.000 0.901 31 L HN 0.103 nan 8.230 nan 0.000 0.433 32 L N -1.906 119.272 121.223 -0.075 0.000 2.217 32 L HA -0.087 4.253 4.340 -0.000 0.000 0.211 32 L C 2.193 178.995 176.870 -0.114 0.000 1.107 32 L CA 0.417 55.213 54.840 -0.074 0.000 0.783 32 L CB -0.583 41.446 42.059 -0.050 0.000 0.919 32 L HN 0.114 nan 8.230 nan 0.000 0.442 33 V N -1.211 118.617 119.914 -0.143 0.000 2.599 33 V HA -0.089 4.031 4.120 -0.000 0.000 0.245 33 V C 2.241 178.193 176.094 -0.238 0.000 1.046 33 V CA 0.859 63.069 62.300 -0.150 0.000 1.065 33 V CB 0.374 32.122 31.823 -0.124 0.000 0.703 33 V HN 0.163 nan 8.190 nan 0.000 0.464 34 V N -1.568 118.114 119.914 -0.387 0.000 2.535 34 V HA -0.026 4.094 4.120 -0.000 0.000 0.246 34 V C 0.705 176.296 176.094 -0.838 0.000 1.045 34 V CA 1.061 62.979 62.300 -0.636 0.000 1.058 34 V CB -0.480 30.818 31.823 -0.874 0.000 0.689 34 V HN 0.572 nan 8.190 nan 0.000 0.461 35 Y N -0.303 119.714 120.300 -0.471 0.000 2.915 35 Y HA 0.416 4.966 4.550 -0.000 0.000 0.350 35 Y C -1.932 173.439 175.900 -0.882 0.000 1.061 35 Y CA -3.279 54.162 58.100 -1.098 0.000 1.179 35 Y CB 0.266 38.020 38.460 -1.176 0.000 1.180 35 Y HN 0.177 nan 8.280 nan 0.000 0.605 36 P HA -0.188 nan 4.420 nan 0.000 0.218 36 P C 1.167 178.509 177.300 0.070 0.000 1.146 36 P CA 1.656 64.708 63.100 -0.081 0.000 0.813 36 P CB -0.059 31.666 31.700 0.042 0.000 0.778 37 W N -0.105 121.298 121.300 0.173 0.000 2.611 37 W HA -0.046 4.613 4.660 -0.000 0.000 0.251 37 W C 1.310 177.989 176.519 0.267 0.000 1.265 37 W CA 1.381 58.830 57.345 0.174 0.000 1.295 37 W CB -2.330 27.222 29.460 0.154 0.000 1.129 37 W HN -0.042 nan 8.180 nan 0.000 0.630 38 T N -2.387 112.273 114.554 0.177 0.000 3.081 38 T HA 0.014 4.364 4.350 -0.000 0.000 0.255 38 T C 1.489 176.470 174.700 0.469 0.000 1.113 38 T CA 0.769 63.097 62.100 0.380 0.000 1.082 38 T CB -0.347 68.600 68.868 0.133 0.000 0.939 38 T HN 0.404 nan 8.240 nan 0.000 0.506 39 Q N 0.544 120.519 119.800 0.291 0.000 2.291 39 Q HA 0.078 4.417 4.340 -0.000 0.000 0.205 39 Q C 2.415 178.545 176.000 0.216 0.000 0.970 39 Q CA 0.639 56.596 55.803 0.256 0.000 0.876 39 Q CB -0.183 28.644 28.738 0.148 0.000 0.935 39 Q HN 0.505 nan 8.270 nan 0.000 0.455 40 R N 0.056 120.658 120.500 0.171 0.000 2.152 40 R HA -0.117 4.223 4.340 -0.000 0.000 0.232 40 R C 1.101 177.292 176.300 -0.181 0.000 1.117 40 R CA 1.077 57.161 56.100 -0.026 0.000 0.981 40 R CB 0.052 30.286 30.300 -0.111 0.000 0.870 40 R HN 0.214 nan 8.270 nan 0.000 0.451 41 F N -1.151 118.743 119.950 -0.094 0.000 2.743 41 F HA 0.094 4.620 4.527 -0.000 0.000 0.297 41 F C 0.309 175.664 175.800 -0.742 0.000 1.131 41 F CA 0.365 58.136 58.000 -0.381 0.000 1.426 41 F CB 0.414 39.125 39.000 -0.483 0.000 1.116 41 F HN -0.109 nan 8.300 nan 0.000 0.583 42 F N -0.139 119.790 119.950 -0.035 0.000 2.664 42 F HA 0.269 4.796 4.527 -0.000 0.000 0.322 42 F C 1.106 176.850 175.800 -0.094 0.000 1.324 42 F CA -0.684 57.112 58.000 -0.341 0.000 1.154 42 F CB -0.301 38.303 39.000 -0.659 0.000 1.236 42 F HN -0.056 nan 8.300 nan 0.000 0.532 43 E N -0.197 120.051 120.200 0.079 0.000 2.299 43 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 43 E C 1.755 178.469 176.600 0.190 0.000 0.998 43 E CA 0.974 57.444 56.400 0.117 0.000 0.851 43 E CB 0.141 29.867 29.700 0.044 0.000 0.795 43 E HN 0.364 nan 8.360 nan 0.000 0.492 44 S N -0.189 115.670 115.700 0.264 0.000 2.701 44 S HA 0.061 4.531 4.470 -0.000 0.000 0.220 44 S C 0.930 175.825 174.600 0.491 0.000 0.954 44 S CA -0.007 58.383 58.200 0.316 0.000 0.936 44 S CB -0.096 63.272 63.200 0.280 0.000 0.777 44 S HN 0.067 nan 8.310 nan 0.000 0.518 45 F N 2.007 122.019 119.950 0.104 0.000 2.553 45 F HA 0.458 4.984 4.527 -0.000 0.000 0.282 45 F C 1.595 177.434 175.800 0.066 0.000 1.089 45 F CA -0.229 57.828 58.000 0.095 0.000 1.411 45 F CB -0.678 38.407 39.000 0.141 0.000 1.125 45 F HN 0.400 nan 8.300 nan 0.000 0.610 46 G N 1.515 110.462 108.800 0.245 0.000 2.981 46 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.686 46 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.686 46 G C -0.539 174.428 174.900 0.113 0.000 1.068 46 G CA -0.490 44.692 45.100 0.136 0.000 0.806 46 G HN 0.456 nan 8.290 nan 0.000 0.568 47 D N -0.290 120.162 120.400 0.087 0.000 4.288 47 D HA -0.070 4.569 4.640 -0.000 0.000 0.234 47 D C 0.389 176.732 176.300 0.071 0.000 1.054 47 D CA 1.060 55.100 54.000 0.066 0.000 1.227 47 D CB -0.529 40.298 40.800 0.046 0.000 0.788 47 D HN 0.941 nan 8.370 nan 0.000 0.393 48 L N 2.867 124.131 121.223 0.068 0.000 3.313 48 L HA 0.199 4.539 4.340 -0.000 0.000 0.320 48 L C 1.900 178.795 176.870 0.042 0.000 1.304 48 L CA 0.457 55.333 54.840 0.060 0.000 0.920 48 L CB 0.101 42.207 42.059 0.080 0.000 1.357 48 L HN 0.423 nan 8.230 nan 0.000 0.602 49 S N -2.218 113.503 115.700 0.035 0.000 2.371 49 S HA 0.031 4.501 4.470 -0.000 0.000 0.224 49 S C 0.977 175.587 174.600 0.017 0.000 1.029 49 S CA 0.835 59.051 58.200 0.026 0.000 0.978 49 S CB -0.348 62.867 63.200 0.025 0.000 0.833 49 S HN 0.477 nan 8.310 nan 0.000 0.466 50 T N -1.391 113.170 114.554 0.013 0.000 2.908 50 T HA 0.533 4.883 4.350 -0.000 0.000 0.290 50 T C -2.475 172.224 174.700 -0.002 0.000 1.034 50 T CA -2.077 60.025 62.100 0.004 0.000 1.010 50 T CB 2.002 70.872 68.868 0.003 0.000 1.068 50 T HN -0.125 nan 8.240 nan 0.000 0.481 51 P HA -0.090 nan 4.420 nan 0.000 0.219 51 P C 0.428 177.720 177.300 -0.014 0.000 1.146 51 P CA 1.186 64.272 63.100 -0.022 0.000 0.808 51 P CB -0.015 31.665 31.700 -0.034 0.000 0.779 52 D N 0.060 120.455 120.400 -0.009 0.000 2.264 52 D HA -0.055 4.585 4.640 -0.000 0.000 0.208 52 D C 2.014 178.314 176.300 0.001 0.000 0.966 52 D CA 1.318 55.315 54.000 -0.005 0.000 0.864 52 D CB -0.456 40.341 40.800 -0.004 0.000 0.933 52 D HN 0.181 nan 8.370 nan 0.000 0.499 53 A N -0.098 122.725 122.820 0.005 0.000 2.115 53 A HA 0.099 4.419 4.320 -0.000 0.000 0.211 53 A C 2.102 179.698 177.584 0.020 0.000 1.169 53 A CA 0.108 52.154 52.037 0.013 0.000 0.787 53 A CB 0.004 19.015 19.000 0.018 0.000 0.858 53 A HN 0.116 nan 8.150 nan 0.000 0.474 54 V N 0.113 120.036 119.914 0.014 0.000 2.407 54 V HA -0.187 3.933 4.120 -0.000 0.000 0.245 54 V C 2.563 178.665 176.094 0.013 0.000 1.041 54 V CA 1.741 64.051 62.300 0.018 0.000 1.040 54 V CB -0.633 31.188 31.823 -0.002 0.000 0.671 54 V HN 0.460 nan 8.190 nan 0.000 0.455 55 M N 0.753 120.354 119.600 0.001 0.000 2.193 55 M HA 0.135 4.615 4.480 -0.000 0.000 0.265 55 M C 1.762 178.065 176.300 0.006 0.000 1.071 55 M CA 1.416 56.716 55.300 -0.000 0.000 1.140 55 M CB -1.381 31.215 32.600 -0.006 0.000 1.369 55 M HN 0.388 nan 8.290 nan 0.000 0.423 56 G N 2.445 111.249 108.800 0.006 0.000 3.458 56 G HA2 0.110 4.070 3.960 -0.000 0.000 0.256 56 G HA3 0.110 4.070 3.960 -0.000 0.000 0.256 56 G C -0.291 174.615 174.900 0.010 0.000 0.938 56 G CA -0.122 44.981 45.100 0.005 0.000 1.890 56 G HN 0.320 nan 8.290 nan 0.000 0.639 57 N N 1.041 119.749 118.700 0.015 0.000 2.500 57 N HA 0.276 5.015 4.740 -0.000 0.000 0.291 57 N C -1.875 173.638 175.510 0.004 0.000 1.092 57 N CA -1.615 51.446 53.050 0.018 0.000 0.890 57 N CB 3.222 41.739 38.487 0.050 0.000 1.466 57 N HN -0.049 nan 8.380 nan 0.000 0.507 58 P HA -0.138 nan 4.420 nan 0.000 0.219 58 P C 1.000 178.261 177.300 -0.065 0.000 1.146 58 P CA 0.907 63.988 63.100 -0.032 0.000 0.808 58 P CB 0.765 32.442 31.700 -0.037 0.000 0.779 59 K N -0.090 120.233 120.400 -0.127 0.000 2.062 59 K HA -0.019 4.301 4.320 -0.000 0.000 0.205 59 K C 2.160 178.667 176.600 -0.155 0.000 1.051 59 K CA 0.753 56.840 56.287 -0.332 0.000 0.941 59 K CB -0.834 31.285 32.500 -0.634 0.000 0.719 59 K HN 0.057 nan 8.250 nan 0.000 0.440 60 V N 1.784 121.742 119.914 0.074 0.000 2.307 60 V HA -0.237 3.882 4.120 -0.000 0.000 0.245 60 V C 2.282 178.450 176.094 0.123 0.000 1.045 60 V CA 1.666 64.086 62.300 0.200 0.000 1.024 60 V CB -0.342 31.550 31.823 0.116 0.000 0.651 60 V HN 0.316 nan 8.190 nan 0.000 0.449 61 K N 0.172 120.605 120.400 0.057 0.000 2.063 61 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 61 K C 2.261 178.888 176.600 0.046 0.000 1.048 61 K CA 1.684 57.992 56.287 0.035 0.000 0.928 61 K CB -0.412 32.096 32.500 0.013 0.000 0.713 61 K HN 0.491 nan 8.250 nan 0.000 0.442 62 A N 0.548 123.398 122.820 0.049 0.000 1.897 62 A HA -0.173 4.147 4.320 -0.000 0.000 0.215 62 A C 1.916 179.581 177.584 0.134 0.000 1.181 62 A CA 1.506 53.579 52.037 0.060 0.000 0.620 62 A CB -0.618 18.395 19.000 0.021 0.000 0.821 62 A HN 0.325 nan 8.150 nan 0.000 0.443 63 H N -0.149 118.972 119.070 0.085 0.000 2.423 63 H HA 0.029 4.585 4.556 -0.000 0.000 0.297 63 H C 2.090 177.514 175.328 0.160 0.000 1.075 63 H CA 1.353 57.513 56.048 0.187 0.000 1.342 63 H CB -0.444 29.560 29.762 0.402 0.000 1.395 63 H HN 0.346 nan 8.280 nan 0.000 0.530 64 G N 0.194 109.046 108.800 0.087 0.000 2.443 64 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.219 64 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.219 64 G C 1.566 176.476 174.900 0.018 0.000 1.131 64 G CA 0.478 45.586 45.100 0.013 0.000 0.775 64 G HN 0.378 nan 8.290 nan 0.000 0.547 65 K N 0.060 120.480 120.400 0.034 0.000 2.148 65 K HA -0.002 4.318 4.320 -0.000 0.000 0.204 65 K C 2.344 178.981 176.600 0.062 0.000 1.050 65 K CA 0.938 57.251 56.287 0.043 0.000 0.942 65 K CB -0.056 32.468 32.500 0.041 0.000 0.724 65 K HN 0.185 nan 8.250 nan 0.000 0.446 66 K N 0.668 121.094 120.400 0.043 0.000 2.228 66 K HA -0.023 4.297 4.320 -0.000 0.000 0.202 66 K C 1.853 178.491 176.600 0.062 0.000 1.051 66 K CA 0.378 56.697 56.287 0.052 0.000 0.960 66 K CB 0.346 32.879 32.500 0.055 0.000 0.743 66 K HN -0.085 nan 8.250 nan 0.000 0.458 67 V N 1.149 121.079 119.914 0.026 0.000 2.379 67 V HA -0.204 3.916 4.120 -0.000 0.000 0.245 67 V C 2.036 178.306 176.094 0.293 0.000 1.044 67 V CA 1.170 63.538 62.300 0.114 0.000 1.036 67 V CB -0.221 31.640 31.823 0.064 0.000 0.664 67 V HN 0.274 nan 8.190 nan 0.000 0.453 68 L N 1.131 122.500 121.223 0.244 0.000 2.201 68 L HA 0.035 4.375 4.340 -0.000 0.000 0.212 68 L C 2.260 179.379 176.870 0.416 0.000 1.105 68 L CA 2.051 57.096 54.840 0.341 0.000 0.775 68 L CB -0.936 41.222 42.059 0.165 0.000 0.913 68 L HN 0.291 nan 8.230 nan 0.000 0.440 69 G N -1.489 107.474 108.800 0.271 0.000 2.421 69 G HA2 -0.155 3.804 3.960 -0.000 0.000 0.217 69 G HA3 -0.155 3.804 3.960 -0.000 0.000 0.217 69 G C 1.591 176.624 174.900 0.223 0.000 1.143 69 G CA 0.560 45.799 45.100 0.230 0.000 0.784 69 G HN 0.533 nan 8.290 nan 0.000 0.541 70 A N 0.196 123.155 122.820 0.231 0.000 1.930 70 A HA 0.199 4.519 4.320 -0.000 0.000 0.217 70 A C 2.084 179.837 177.584 0.283 0.000 1.175 70 A CA 0.930 53.088 52.037 0.201 0.000 0.627 70 A CB -0.436 18.706 19.000 0.237 0.000 0.815 70 A HN 0.281 nan 8.150 nan 0.000 0.443 71 F N 0.590 120.697 119.950 0.261 0.000 2.259 71 F HA -0.075 4.452 4.527 -0.000 0.000 0.298 71 F C 2.700 178.519 175.800 0.032 0.000 1.088 71 F CA 1.565 59.671 58.000 0.176 0.000 1.358 71 F CB -0.056 39.040 39.000 0.160 0.000 1.040 71 F HN 0.153 nan 8.300 nan 0.000 0.505 72 S N -0.663 115.250 115.700 0.354 0.000 2.383 72 S HA -0.195 4.275 4.470 -0.000 0.000 0.227 72 S C 1.630 176.284 174.600 0.090 0.000 1.026 72 S CA 1.379 59.728 58.200 0.249 0.000 0.981 72 S CB -0.302 63.163 63.200 0.441 0.000 0.818 72 S HN 0.316 nan 8.310 nan 0.000 0.472 73 D N 1.046 121.507 120.400 0.101 0.000 2.224 73 D HA 0.023 4.663 4.640 -0.000 0.000 0.205 73 D C 2.007 178.349 176.300 0.069 0.000 0.965 73 D CA 0.959 54.990 54.000 0.053 0.000 0.852 73 D CB -0.499 40.291 40.800 -0.017 0.000 0.947 73 D HN 0.399 nan 8.370 nan 0.000 0.494 74 G N -0.067 108.792 108.800 0.098 0.000 2.421 74 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.217 74 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.217 74 G C 1.658 176.588 174.900 0.050 0.000 1.143 74 G CA 0.145 45.371 45.100 0.210 0.000 0.784 74 G HN 0.305 nan 8.290 nan 0.000 0.541 75 L N 0.543 121.717 121.223 -0.081 0.000 2.395 75 L HA 0.172 4.512 4.340 -0.000 0.000 0.218 75 L C 3.069 179.825 176.870 -0.190 0.000 1.130 75 L CA 0.689 55.413 54.840 -0.193 0.000 0.826 75 L CB 0.033 41.865 42.059 -0.378 0.000 0.941 75 L HN 0.279 nan 8.230 nan 0.000 0.451 76 A N -1.205 121.478 122.820 -0.229 0.000 2.021 76 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 76 A C 0.526 177.778 177.584 -0.553 0.000 1.163 76 A CA 0.647 52.438 52.037 -0.410 0.000 0.676 76 A CB -0.423 18.250 19.000 -0.545 0.000 0.818 76 A HN 0.491 nan 8.150 nan 0.000 0.453 77 H N -0.594 118.434 119.070 -0.070 0.000 2.317 77 H HA 0.455 5.011 4.556 -0.000 0.000 0.231 77 H C 0.326 175.624 175.328 -0.049 0.000 1.442 77 H CA -0.292 55.717 56.048 -0.065 0.000 1.336 77 H CB 0.264 29.977 29.762 -0.081 0.000 1.533 77 H HN 0.200 nan 8.280 nan 0.000 0.522 78 L N -0.023 121.187 121.223 -0.022 0.000 2.599 78 L HA -0.003 4.337 4.340 -0.000 0.000 0.230 78 L C 1.466 178.282 176.870 -0.091 0.000 1.141 78 L CA 0.625 55.432 54.840 -0.054 0.000 0.877 78 L CB 0.243 42.233 42.059 -0.115 0.000 1.009 78 L HN 0.486 nan 8.230 nan 0.000 0.447 79 D N 0.084 120.448 120.400 -0.060 0.000 2.269 79 D HA -0.102 4.538 4.640 -0.000 0.000 0.220 79 D C 0.796 177.121 176.300 0.042 0.000 0.962 79 D CA 0.651 54.620 54.000 -0.053 0.000 0.884 79 D CB 0.357 41.139 40.800 -0.030 0.000 1.023 79 D HN 0.024 nan 8.370 nan 0.000 0.484 80 N N 0.113 118.845 118.700 0.053 0.000 2.804 80 N HA 0.235 4.975 4.740 -0.000 0.000 0.251 80 N C -0.002 175.542 175.510 0.057 0.000 1.250 80 N CA -0.120 52.957 53.050 0.046 0.000 0.820 80 N CB 0.565 39.055 38.487 0.005 0.000 1.156 80 N HN 0.079 nan 8.380 nan 0.000 0.512 81 L N 1.534 122.820 121.223 0.105 0.000 2.202 81 L HA 0.065 4.404 4.340 -0.000 0.000 0.205 81 L C 2.126 179.132 176.870 0.226 0.000 1.083 81 L CA 0.452 55.415 54.840 0.205 0.000 0.790 81 L CB -0.089 42.083 42.059 0.188 0.000 0.942 81 L HN 0.374 nan 8.230 nan 0.000 0.452 82 K N 0.278 120.755 120.400 0.129 0.000 2.281 82 K HA -0.076 4.243 4.320 -0.000 0.000 0.203 82 K C 1.658 178.213 176.600 -0.075 0.000 1.046 82 K CA 1.561 57.884 56.287 0.060 0.000 0.938 82 K CB -0.777 31.768 32.500 0.074 0.000 0.737 82 K HN 0.321 nan 8.250 nan 0.000 0.458 83 G N 0.660 109.419 108.800 -0.069 0.000 2.762 83 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.209 83 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.209 83 G C 1.257 176.049 174.900 -0.179 0.000 1.134 83 G CA 0.150 45.172 45.100 -0.129 0.000 0.781 83 G HN 0.274 nan 8.290 nan 0.000 0.528 84 T N 0.959 115.378 114.554 -0.224 0.000 2.857 84 T HA 0.015 4.365 4.350 -0.000 0.000 0.266 84 T C 1.354 175.740 174.700 -0.524 0.000 1.048 84 T CA 0.609 62.436 62.100 -0.455 0.000 1.139 84 T CB -0.235 68.268 68.868 -0.608 0.000 0.874 84 T HN 0.222 nan 8.240 nan 0.000 0.455 85 F N 0.780 120.644 119.950 -0.142 0.000 2.639 85 F HA 0.540 5.067 4.527 -0.000 0.000 0.300 85 F C 1.958 177.678 175.800 -0.134 0.000 1.109 85 F CA -0.750 57.167 58.000 -0.139 0.000 1.335 85 F CB -0.395 38.507 39.000 -0.163 0.000 1.014 85 F HN 0.083 nan 8.300 nan 0.000 0.537 86 A N -0.317 122.481 122.820 -0.036 0.000 1.933 86 A HA -0.200 4.119 4.320 -0.000 0.000 0.218 86 A C 2.376 179.917 177.584 -0.072 0.000 1.175 86 A CA 2.383 54.368 52.037 -0.087 0.000 0.628 86 A CB -0.906 18.013 19.000 -0.134 0.000 0.814 86 A HN 0.323 nan 8.150 nan 0.000 0.444 87 T N -1.601 112.911 114.554 -0.069 0.000 3.014 87 T HA 0.065 4.415 4.350 -0.000 0.000 0.263 87 T C 1.670 176.349 174.700 -0.035 0.000 1.078 87 T CA 0.798 62.861 62.100 -0.061 0.000 1.135 87 T CB -0.255 68.571 68.868 -0.070 0.000 0.895 87 T HN 0.153 nan 8.240 nan 0.000 0.480 88 L N 1.023 122.251 121.223 0.009 0.000 2.179 88 L HA 0.143 4.483 4.340 -0.000 0.000 0.208 88 L C 2.730 179.664 176.870 0.107 0.000 1.096 88 L CA 1.260 56.155 54.840 0.091 0.000 0.779 88 L CB -1.259 40.921 42.059 0.201 0.000 0.922 88 L HN 0.351 nan 8.230 nan 0.000 0.443 89 S N -0.160 115.556 115.700 0.025 0.000 2.345 89 S HA -0.187 4.282 4.470 -0.000 0.000 0.220 89 S C 1.779 176.325 174.600 -0.090 0.000 1.031 89 S CA 1.287 59.461 58.200 -0.043 0.000 0.996 89 S CB 0.055 63.225 63.200 -0.049 0.000 0.882 89 S HN 0.423 nan 8.310 nan 0.000 0.445 90 E N 0.296 120.440 120.200 -0.093 0.000 2.130 90 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 90 E C 2.019 178.547 176.600 -0.120 0.000 0.998 90 E CA 1.475 57.806 56.400 -0.115 0.000 0.806 90 E CB -0.279 29.370 29.700 -0.086 0.000 0.738 90 E HN 0.426 nan 8.360 nan 0.000 0.459 91 L N 0.113 121.270 121.223 -0.110 0.000 2.005 91 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 91 L C 1.844 178.588 176.870 -0.209 0.000 1.072 91 L CA 2.055 56.793 54.840 -0.171 0.000 0.744 91 L CB -0.444 41.478 42.059 -0.229 0.000 0.895 91 L HN 0.074 nan 8.230 nan 0.000 0.433 92 H N -1.962 117.081 119.070 -0.045 0.000 2.470 92 H HA -0.014 4.541 4.556 -0.000 0.000 0.289 92 H C 2.124 177.470 175.328 0.030 0.000 1.033 92 H CA 1.531 57.601 56.048 0.036 0.000 1.331 92 H CB -0.160 29.625 29.762 0.038 0.000 1.414 92 H HN 0.410 nan 8.280 nan 0.000 0.545 93 C N -0.005 119.240 119.300 -0.091 0.000 2.611 93 C HA -0.008 4.452 4.460 -0.000 0.000 0.283 93 C C 1.957 176.573 174.990 -0.624 0.000 1.340 93 C CA 0.389 59.105 59.018 -0.502 0.000 1.716 93 C CB -0.082 27.077 27.740 -0.968 0.000 2.134 93 C HN 0.586 nan 8.230 nan 0.000 0.526 94 D N 0.503 120.640 120.400 -0.437 0.000 2.323 94 D HA -0.027 4.613 4.640 -0.000 0.000 0.209 94 D C 1.863 178.045 176.300 -0.197 0.000 0.973 94 D CA 1.026 54.817 54.000 -0.349 0.000 0.874 94 D CB -0.101 40.598 40.800 -0.169 0.000 0.930 94 D HN 0.355 nan 8.370 nan 0.000 0.521 95 K N -0.311 120.008 120.400 -0.135 0.000 2.424 95 K HA 0.293 4.613 4.320 -0.000 0.000 0.198 95 K C 1.679 178.319 176.600 0.065 0.000 1.190 95 K CA 0.147 56.431 56.287 -0.005 0.000 0.935 95 K CB 0.427 32.912 32.500 -0.026 0.000 1.087 95 K HN -0.030 nan 8.250 nan 0.000 0.524 96 L N -0.621 120.629 121.223 0.046 0.000 2.463 96 L HA 0.164 4.503 4.340 -0.000 0.000 0.219 96 L C -0.235 176.831 176.870 0.326 0.000 1.088 96 L CA 0.148 55.084 54.840 0.159 0.000 0.849 96 L CB -0.139 41.986 42.059 0.109 0.000 1.012 96 L HN 0.364 nan 8.230 nan 0.000 0.468 97 H N -0.821 118.384 119.070 0.226 0.000 2.626 97 H HA -0.133 4.423 4.556 -0.000 0.000 0.317 97 H C -0.304 175.228 175.328 0.340 0.000 1.140 97 H CA -0.074 56.147 56.048 0.287 0.000 1.134 97 H CB -1.400 28.490 29.762 0.213 0.000 1.486 97 H HN -0.021 nan 8.280 nan 0.000 0.417 98 V N 0.850 120.981 119.914 0.362 0.000 2.488 98 V HA 0.004 4.124 4.120 -0.000 0.000 0.277 98 V C 0.966 177.055 176.094 -0.008 0.000 1.046 98 V CA -0.151 62.208 62.300 0.097 0.000 0.986 98 V CB 1.294 33.074 31.823 -0.072 0.000 0.989 98 V HN 0.442 nan 8.190 nan 0.000 0.475 99 D N 7.671 128.021 120.400 -0.084 0.000 2.450 99 D HA 0.073 4.713 4.640 -0.000 0.000 0.247 99 D C -0.944 175.037 176.300 -0.531 0.000 1.162 99 D CA -1.188 52.675 54.000 -0.229 0.000 0.879 99 D CB 1.215 41.935 40.800 -0.134 0.000 1.163 99 D HN 0.316 nan 8.370 nan 0.000 0.472 100 P HA -0.202 nan 4.420 nan 0.000 0.224 100 P C 0.869 177.864 177.300 -0.509 0.000 1.142 100 P CA 0.849 63.469 63.100 -0.801 0.000 0.778 100 P CB 0.348 31.845 31.700 -0.339 0.000 0.764 101 E N 0.919 120.918 120.200 -0.334 0.000 2.152 101 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 101 E C 1.836 178.332 176.600 -0.175 0.000 0.983 101 E CA 1.037 57.325 56.400 -0.187 0.000 0.818 101 E CB -0.795 28.823 29.700 -0.137 0.000 0.758 101 E HN 0.133 nan 8.360 nan 0.000 0.467 102 N N -0.078 118.479 118.700 -0.237 0.000 2.364 102 N HA -0.135 4.605 4.740 -0.000 0.000 0.183 102 N C 1.071 176.579 175.510 -0.003 0.000 1.022 102 N CA 0.843 53.807 53.050 -0.144 0.000 0.883 102 N CB -0.200 38.209 38.487 -0.129 0.000 0.965 102 N HN 0.248 nan 8.380 nan 0.000 0.438 103 F N 1.331 121.249 119.950 -0.054 0.000 2.293 103 F HA 0.070 4.597 4.527 -0.000 0.000 0.297 103 F C 2.217 178.003 175.800 -0.023 0.000 1.089 103 F CA 0.388 58.352 58.000 -0.059 0.000 1.377 103 F CB -0.534 38.421 39.000 -0.075 0.000 1.051 103 F HN -0.123 nan 8.300 nan 0.000 0.511 104 R N 0.274 120.853 120.500 0.132 0.000 2.090 104 R HA 0.002 4.341 4.340 -0.000 0.000 0.228 104 R C 2.258 178.593 176.300 0.058 0.000 1.110 104 R CA 0.718 56.867 56.100 0.083 0.000 0.973 104 R CB -0.944 29.375 30.300 0.032 0.000 0.869 104 R HN 0.258 nan 8.270 nan 0.000 0.440 105 L N -0.103 121.113 121.223 -0.012 0.000 2.141 105 L HA -0.082 4.257 4.340 -0.000 0.000 0.209 105 L C 2.138 179.052 176.870 0.073 0.000 1.094 105 L CA 0.753 55.549 54.840 -0.074 0.000 0.763 105 L CB -0.388 41.392 42.059 -0.465 0.000 0.908 105 L HN 0.216 nan 8.230 nan 0.000 0.437 106 L N 0.008 121.295 121.223 0.107 0.000 2.131 106 L HA -0.008 4.332 4.340 -0.000 0.000 0.206 106 L C 2.325 179.280 176.870 0.142 0.000 1.087 106 L CA 1.719 56.643 54.840 0.140 0.000 0.767 106 L CB -1.045 41.114 42.059 0.168 0.000 0.917 106 L HN 0.237 nan 8.230 nan 0.000 0.441 107 G N 0.032 108.947 108.800 0.192 0.000 2.422 107 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.218 107 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.218 107 G C 1.296 176.260 174.900 0.107 0.000 1.146 107 G CA 0.515 45.746 45.100 0.219 0.000 0.769 107 G HN 0.387 nan 8.290 nan 0.000 0.547 108 N N 0.041 118.806 118.700 0.108 0.000 2.409 108 N HA -0.025 4.714 4.740 -0.000 0.000 0.179 108 N C 2.050 177.601 175.510 0.069 0.000 1.032 108 N CA 0.367 53.475 53.050 0.096 0.000 0.898 108 N CB 0.132 38.685 38.487 0.109 0.000 0.971 108 N HN 0.179 nan 8.380 nan 0.000 0.441 109 V N 0.823 120.778 119.914 0.069 0.000 3.129 109 V HA -0.028 4.092 4.120 -0.000 0.000 0.259 109 V C 1.988 178.048 176.094 -0.057 0.000 1.116 109 V CA 0.489 62.806 62.300 0.028 0.000 1.127 109 V CB -0.134 31.738 31.823 0.081 0.000 0.742 109 V HN 0.159 nan 8.190 nan 0.000 0.474 110 L N -0.242 120.926 121.223 -0.091 0.000 2.095 110 L HA 0.007 4.347 4.340 -0.000 0.000 0.204 110 L C 2.313 179.050 176.870 -0.222 0.000 1.080 110 L CA 1.795 56.517 54.840 -0.197 0.000 0.759 110 L CB -0.320 41.529 42.059 -0.349 0.000 0.914 110 L HN 0.114 nan 8.230 nan 0.000 0.439 111 V N -1.157 118.672 119.914 -0.141 0.000 2.469 111 V HA -0.329 3.791 4.120 -0.000 0.000 0.251 111 V C 2.537 178.510 176.094 -0.202 0.000 1.064 111 V CA 1.806 64.032 62.300 -0.122 0.000 1.066 111 V CB -0.822 31.066 31.823 0.109 0.000 0.667 111 V HN 0.624 nan 8.190 nan 0.000 0.461 112 C N -1.135 118.094 119.300 -0.118 0.000 2.468 112 C HA 0.039 4.499 4.460 -0.000 0.000 0.277 112 C C 2.597 177.501 174.990 -0.143 0.000 1.400 112 C CA 0.381 59.336 59.018 -0.105 0.000 1.770 112 C CB -0.471 27.227 27.740 -0.071 0.000 1.905 112 C HN 0.449 nan 8.230 nan 0.000 0.519 113 V N 0.401 120.212 119.914 -0.171 0.000 2.599 113 V HA -0.045 4.075 4.120 -0.000 0.000 0.245 113 V C 2.184 178.201 176.094 -0.128 0.000 1.046 113 V CA 1.330 63.560 62.300 -0.115 0.000 1.065 113 V CB -0.356 31.363 31.823 -0.172 0.000 0.703 113 V HN 0.509 nan 8.190 nan 0.000 0.464 114 L N 0.264 121.271 121.223 -0.361 0.000 2.093 114 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 114 L C 2.688 179.254 176.870 -0.507 0.000 1.085 114 L CA 1.475 56.023 54.840 -0.488 0.000 0.755 114 L CB -0.720 40.729 42.059 -1.016 0.000 0.904 114 L HN 0.362 nan 8.230 nan 0.000 0.435 115 A N -1.307 121.118 122.820 -0.659 0.000 1.969 115 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 115 A C 2.179 179.796 177.584 0.055 0.000 1.169 115 A CA 1.280 53.165 52.037 -0.253 0.000 0.635 115 A CB -0.791 18.175 19.000 -0.057 0.000 0.810 115 A HN 0.464 nan 8.150 nan 0.000 0.445 116 H N -1.895 117.143 119.070 -0.053 0.000 2.333 116 H HA -0.096 4.460 4.556 -0.000 0.000 0.302 116 H C 2.013 177.336 175.328 -0.009 0.000 1.075 116 H CA 1.429 57.475 56.048 -0.003 0.000 1.348 116 H CB -0.041 29.738 29.762 0.029 0.000 1.393 116 H HN 0.667 nan 8.280 nan 0.000 0.509 117 H N -1.064 117.969 119.070 -0.062 0.000 2.363 117 H HA -0.095 4.461 4.556 -0.000 0.000 0.301 117 H C 1.594 176.689 175.328 -0.388 0.000 1.074 117 H CA 1.283 57.179 56.048 -0.252 0.000 1.354 117 H CB 0.136 29.737 29.762 -0.267 0.000 1.397 117 H HN 0.344 nan 8.280 nan 0.000 0.516 118 F N -0.130 119.823 119.950 0.004 0.000 2.714 118 F HA 0.145 4.672 4.527 -0.000 0.000 0.294 118 F C 1.992 177.821 175.800 0.049 0.000 1.120 118 F CA 0.404 58.422 58.000 0.030 0.000 1.398 118 F CB 0.299 39.347 39.000 0.080 0.000 1.120 118 F HN 0.242 nan 8.300 nan 0.000 0.589 119 G N 1.221 110.133 108.800 0.186 0.000 2.634 119 G HA2 -0.483 3.477 3.960 -0.000 0.000 0.318 119 G HA3 -0.483 3.477 3.960 -0.000 0.000 0.318 119 G C 1.368 176.381 174.900 0.190 0.000 1.207 119 G CA 0.746 45.928 45.100 0.138 0.000 0.987 119 G HN 0.289 nan 8.290 nan 0.000 0.547 120 K N 1.157 121.639 120.400 0.136 0.000 2.209 120 K HA -0.083 4.236 4.320 -0.000 0.000 0.204 120 K C 2.334 179.027 176.600 0.155 0.000 1.048 120 K CA 1.986 58.347 56.287 0.122 0.000 0.940 120 K CB -0.226 32.322 32.500 0.080 0.000 0.729 120 K HN 0.630 nan 8.250 nan 0.000 0.451 121 E N -0.629 119.698 120.200 0.211 0.000 2.418 121 E HA -0.122 4.228 4.350 -0.000 0.000 0.197 121 E C -0.399 176.365 176.600 0.273 0.000 1.026 121 E CA 0.128 56.673 56.400 0.242 0.000 0.862 121 E CB 0.122 30.022 29.700 0.333 0.000 0.799 121 E HN 0.123 nan 8.360 nan 0.000 0.518 122 F N 2.049 122.069 119.950 0.117 0.000 2.441 122 F HA 0.134 4.660 4.527 -0.000 0.000 0.337 122 F C 0.151 175.988 175.800 0.062 0.000 1.182 122 F CA -0.620 57.417 58.000 0.062 0.000 1.279 122 F CB -0.112 38.927 39.000 0.066 0.000 1.614 122 F HN -0.218 nan 8.300 nan 0.000 0.574 123 T N 1.440 115.965 114.554 -0.050 0.000 2.813 123 T HA 0.214 4.564 4.350 -0.000 0.000 0.297 123 T C -1.617 172.980 174.700 -0.172 0.000 1.036 123 T CA -1.411 60.651 62.100 -0.063 0.000 1.044 123 T CB 1.083 69.933 68.868 -0.029 0.000 0.993 123 T HN 0.166 nan 8.240 nan 0.000 0.535 124 P HA -0.010 nan 4.420 nan 0.000 0.216 124 P C -1.481 175.741 177.300 -0.131 0.000 1.150 124 P CA 1.149 64.187 63.100 -0.103 0.000 0.843 124 P CB -1.069 30.606 31.700 -0.042 0.000 0.787 125 P HA -0.041 nan 4.420 nan 0.000 0.229 125 P C 1.273 178.493 177.300 -0.133 0.000 1.160 125 P CA 0.837 63.879 63.100 -0.096 0.000 0.777 125 P CB -0.208 31.454 31.700 -0.063 0.000 0.814 126 V N -0.515 119.271 119.914 -0.213 0.000 2.649 126 V HA -0.177 3.943 4.120 -0.000 0.000 0.248 126 V C 2.568 178.465 176.094 -0.329 0.000 1.054 126 V CA 1.459 63.616 62.300 -0.239 0.000 1.073 126 V CB -0.984 30.677 31.823 -0.270 0.000 0.699 126 V HN 0.160 nan 8.190 nan 0.000 0.463 127 Q N 0.456 119.908 119.800 -0.580 0.000 2.046 127 Q HA -0.170 4.170 4.340 -0.000 0.000 0.200 127 Q C 2.291 178.253 176.000 -0.063 0.000 0.975 127 Q CA 1.832 57.379 55.803 -0.428 0.000 0.836 127 Q CB -0.279 28.261 28.738 -0.330 0.000 0.896 127 Q HN 0.592 nan 8.270 nan 0.000 0.428 128 A N 0.646 123.417 122.820 -0.081 0.000 1.978 128 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 128 A C 2.183 179.753 177.584 -0.023 0.000 1.170 128 A CA 1.765 53.784 52.037 -0.030 0.000 0.636 128 A CB -0.806 18.170 19.000 -0.041 0.000 0.810 128 A HN 0.562 nan 8.150 nan 0.000 0.448 129 A N -1.795 120.991 122.820 -0.056 0.000 1.874 129 A HA 0.037 4.357 4.320 -0.000 0.000 0.214 129 A C 2.049 179.565 177.584 -0.113 0.000 1.189 129 A CA 1.292 53.264 52.037 -0.107 0.000 0.615 129 A CB -0.708 18.187 19.000 -0.174 0.000 0.830 129 A HN 0.517 nan 8.150 nan 0.000 0.443 130 Y N 0.373 120.666 120.300 -0.011 0.000 2.352 130 Y HA -0.159 4.391 4.550 -0.000 0.000 0.292 130 Y C 2.710 178.652 175.900 0.070 0.000 1.136 130 Y CA 1.589 59.723 58.100 0.057 0.000 1.227 130 Y CB 0.034 38.604 38.460 0.184 0.000 0.991 130 Y HN 0.310 nan 8.280 nan 0.000 0.545 131 Q N 0.225 120.141 119.800 0.195 0.000 2.172 131 Q HA -0.143 4.196 4.340 -0.000 0.000 0.200 131 Q C 1.891 177.947 176.000 0.093 0.000 0.964 131 Q CA 1.172 57.059 55.803 0.141 0.000 0.855 131 Q CB -0.130 28.669 28.738 0.101 0.000 0.918 131 Q HN 0.508 nan 8.270 nan 0.000 0.444 132 K N -0.198 120.233 120.400 0.053 0.000 2.155 132 K HA -0.033 4.287 4.320 -0.000 0.000 0.203 132 K C 2.148 178.763 176.600 0.024 0.000 1.052 132 K CA 0.833 57.135 56.287 0.025 0.000 0.948 132 K CB 0.160 32.656 32.500 -0.007 0.000 0.728 132 K HN -0.033 nan 8.250 nan 0.000 0.448 133 V N 1.303 121.232 119.914 0.025 0.000 2.323 133 V HA -0.192 3.928 4.120 -0.000 0.000 0.244 133 V C 2.318 178.483 176.094 0.119 0.000 1.041 133 V CA 1.752 64.072 62.300 0.034 0.000 1.025 133 V CB -0.356 31.455 31.823 -0.020 0.000 0.656 133 V HN 0.226 nan 8.190 nan 0.000 0.451 134 V N -0.964 119.079 119.914 0.214 0.000 2.809 134 V HA -0.012 4.108 4.120 -0.000 0.000 0.256 134 V C 2.307 178.478 176.094 0.129 0.000 1.080 134 V CA 1.702 64.169 62.300 0.278 0.000 1.102 134 V CB -1.011 30.992 31.823 0.300 0.000 0.705 134 V HN 0.359 nan 8.190 nan 0.000 0.475 135 A N 1.384 124.256 122.820 0.086 0.000 1.898 135 A HA 0.211 4.530 4.320 -0.000 0.000 0.214 135 A C 2.345 179.940 177.584 0.018 0.000 1.183 135 A CA 1.432 53.501 52.037 0.053 0.000 0.622 135 A CB -1.322 17.707 19.000 0.050 0.000 0.824 135 A HN 0.658 nan 8.150 nan 0.000 0.444 136 G N -0.827 107.976 108.800 0.005 0.000 2.443 136 G HA2 0.007 3.967 3.960 -0.000 0.000 0.219 136 G HA3 0.007 3.967 3.960 -0.000 0.000 0.219 136 G C 1.348 176.183 174.900 -0.108 0.000 1.131 136 G CA 1.162 46.254 45.100 -0.014 0.000 0.775 136 G HN 0.296 nan 8.290 nan 0.000 0.547 137 V N 0.848 120.630 119.914 -0.221 0.000 2.649 137 V HA 0.080 4.200 4.120 -0.000 0.000 0.248 137 V C 3.047 178.829 176.094 -0.521 0.000 1.054 137 V CA 1.610 63.544 62.300 -0.611 0.000 1.073 137 V CB 0.011 31.331 31.823 -0.837 0.000 0.699 137 V HN 0.425 nan 8.190 nan 0.000 0.463 138 A N 0.001 122.697 122.820 -0.206 0.000 2.072 138 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 138 A C 1.927 179.540 177.584 0.049 0.000 1.156 138 A CA 1.166 53.177 52.037 -0.043 0.000 0.701 138 A CB -0.388 18.662 19.000 0.083 0.000 0.816 138 A HN 0.548 nan 8.150 nan 0.000 0.458 139 N N 0.319 119.031 118.700 0.021 0.000 2.333 139 N HA 0.071 4.811 4.740 -0.000 0.000 0.178 139 N C 1.663 177.265 175.510 0.153 0.000 1.018 139 N CA 1.274 54.388 53.050 0.106 0.000 0.882 139 N CB -0.260 38.272 38.487 0.076 0.000 0.984 139 N HN 0.419 nan 8.380 nan 0.000 0.434 140 A N 0.146 122.982 122.820 0.028 0.000 1.975 140 A HA 0.117 4.436 4.320 -0.000 0.000 0.215 140 A C 1.859 179.432 177.584 -0.019 0.000 1.170 140 A CA 0.442 52.519 52.037 0.066 0.000 0.656 140 A CB -0.224 18.783 19.000 0.011 0.000 0.821 140 A HN 0.162 nan 8.150 nan 0.000 0.449 141 L N -1.020 120.066 121.223 -0.228 0.000 2.492 141 L HA 0.117 4.456 4.340 -0.000 0.000 0.223 141 L C 1.658 178.456 176.870 -0.120 0.000 1.132 141 L CA 1.364 55.973 54.840 -0.385 0.000 0.850 141 L CB -0.284 41.232 42.059 -0.905 0.000 0.966 141 L HN 0.411 nan 8.230 nan 0.000 0.454 142 A N -2.549 120.378 122.820 0.179 0.000 2.701 142 A HA 0.074 4.394 4.320 -0.000 0.000 0.297 142 A C 1.364 179.027 177.584 0.132 0.000 1.197 142 A CA -0.361 51.929 52.037 0.422 0.000 0.963 142 A CB -0.490 18.852 19.000 0.571 0.000 1.175 142 A HN 0.286 nan 8.150 nan 0.000 0.531 143 H N 0.682 119.674 119.070 -0.131 0.000 2.415 143 H HA 0.106 4.662 4.556 -0.000 0.000 0.297 143 H C 0.391 175.417 175.328 -0.504 0.000 1.048 143 H CA 0.960 56.737 56.048 -0.451 0.000 1.365 143 H CB 0.385 30.044 29.762 -0.173 0.000 1.421 143 H HN 0.180 nan 8.280 nan 0.000 0.533 144 K N 0.637 120.935 120.400 -0.170 0.000 3.165 144 K HA 0.011 4.331 4.320 -0.000 0.000 0.270 144 K C -0.209 176.222 176.600 -0.281 0.000 1.111 144 K CA 0.139 56.301 56.287 -0.207 0.000 1.216 144 K CB -0.442 31.921 32.500 -0.229 0.000 1.229 144 K HN 0.539 nan 8.250 nan 0.000 0.435 145 Y N -1.518 118.699 120.300 -0.138 0.000 2.459 145 Y HA -0.001 4.548 4.550 -0.000 0.000 0.271 145 Y C 0.617 176.510 175.900 -0.012 0.000 1.063 145 Y CA -0.732 57.340 58.100 -0.047 0.000 1.216 145 Y CB 0.722 39.186 38.460 0.007 0.000 1.335 145 Y HN 0.297 nan 8.280 nan 0.000 0.550 146 H N 0.000 119.144 119.070 0.123 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 146 H CA 0.000 56.065 56.048 0.028 0.000 1.023 146 H CB 0.000 29.740 29.762 -0.037 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496