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 1uvx_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLFAKLGGRE AVEAAVDKFY NKIVADPTVS TYFSNTDMKV QRSKQFAFLA DATA SEQUENCE YALGGASEWK GKDMRTAHKD LVPHLSDVHF QAVARHLSDT LTELGVPPED DATA SEQUENCE ITDAMAVVAS TRTEVLNMPQ Q 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.616 174.600 0.026 0.000 1.055 1 S CA 0.000 58.213 58.200 0.021 0.000 1.107 1 S CB 0.000 63.222 63.200 0.037 0.000 0.593 2 L N 1.312 122.538 121.223 0.006 0.000 2.013 2 L HA 0.118 4.458 4.340 -0.001 0.000 0.212 2 L C 2.011 178.886 176.870 0.009 0.000 1.073 2 L CA 2.321 57.154 54.840 -0.011 0.000 0.753 2 L CB -1.469 40.567 42.059 -0.038 0.000 0.890 2 L HN 0.844 nan 8.230 nan 0.000 0.432 3 F N 0.259 120.146 119.950 -0.105 0.000 2.043 3 F HA -0.328 4.199 4.527 -0.001 0.000 0.297 3 F C 2.341 178.102 175.800 -0.064 0.000 1.118 3 F CA 2.301 60.239 58.000 -0.105 0.000 1.202 3 F CB -0.708 38.222 39.000 -0.117 0.000 0.965 3 F HN 0.160 nan 8.300 nan 0.000 0.482 4 A N -0.287 122.593 122.820 0.100 0.000 1.902 4 A HA -0.219 4.100 4.320 -0.001 0.000 0.217 4 A C 2.241 179.782 177.584 -0.071 0.000 1.181 4 A CA 1.883 53.925 52.037 0.007 0.000 0.623 4 A CB -0.783 18.266 19.000 0.082 0.000 0.818 4 A HN 0.477 nan 8.150 nan 0.000 0.443 5 K N -0.578 119.792 120.400 -0.050 0.000 2.063 5 K HA -0.056 4.263 4.320 -0.001 0.000 0.208 5 K C 1.782 178.327 176.600 -0.092 0.000 1.048 5 K CA 1.395 57.647 56.287 -0.058 0.000 0.928 5 K CB -0.332 32.142 32.500 -0.043 0.000 0.713 5 K HN 0.483 nan 8.250 nan 0.000 0.442 6 L N -1.261 119.879 121.223 -0.138 0.000 2.201 6 L HA -0.107 4.233 4.340 -0.001 0.000 0.212 6 L C 1.448 178.218 176.870 -0.167 0.000 1.105 6 L CA 1.230 55.976 54.840 -0.156 0.000 0.775 6 L CB 0.039 41.979 42.059 -0.197 0.000 0.913 6 L HN 0.580 nan 8.230 nan 0.000 0.440 7 G N -2.124 106.551 108.800 -0.208 0.000 2.559 7 G HA2 0.113 4.073 3.960 -0.001 0.000 0.202 7 G HA3 0.113 4.073 3.960 -0.001 0.000 0.202 7 G C 0.565 175.330 174.900 -0.225 0.000 0.992 7 G CA -0.358 44.642 45.100 -0.167 0.000 0.764 7 G HN 0.695 nan 8.290 nan 0.000 0.525 8 G N -0.097 108.424 108.800 -0.465 0.000 2.642 8 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.231 8 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.231 8 G C 0.748 175.375 174.900 -0.455 0.000 1.338 8 G CA 0.782 45.517 45.100 -0.608 0.000 0.883 8 G HN 0.952 nan 8.290 nan 0.000 0.570 9 R N -0.178 120.335 120.500 0.021 0.000 2.162 9 R HA -0.213 4.127 4.340 -0.001 0.000 0.245 9 R C 2.501 178.942 176.300 0.235 0.000 1.129 9 R CA 2.720 59.046 56.100 0.377 0.000 0.940 9 R CB -0.434 30.076 30.300 0.350 0.000 0.875 9 R HN 0.681 nan 8.270 nan 0.000 0.437 10 E N -0.361 119.892 120.200 0.087 0.000 2.051 10 E HA -0.194 4.155 4.350 -0.001 0.000 0.192 10 E C 1.938 178.562 176.600 0.040 0.000 0.991 10 E CA 1.343 57.776 56.400 0.056 0.000 0.799 10 E CB -0.291 29.422 29.700 0.022 0.000 0.748 10 E HN 0.503 nan 8.360 nan 0.000 0.449 11 A N 1.062 123.865 122.820 -0.027 0.000 1.877 11 A HA -0.148 4.172 4.320 -0.001 0.000 0.216 11 A C 2.596 180.169 177.584 -0.019 0.000 1.186 11 A CA 1.630 53.637 52.037 -0.050 0.000 0.620 11 A CB -0.707 18.222 19.000 -0.119 0.000 0.822 11 A HN 0.139 nan 8.150 nan 0.000 0.443 12 V N -0.085 119.812 119.914 -0.028 0.000 2.515 12 V HA -0.230 3.889 4.120 -0.001 0.000 0.250 12 V C 2.328 178.589 176.094 0.279 0.000 1.058 12 V CA 2.089 64.415 62.300 0.044 0.000 1.064 12 V CB -0.839 30.928 31.823 -0.094 0.000 0.675 12 V HN 0.614 nan 8.190 nan 0.000 0.461 13 E N 0.333 120.756 120.200 0.372 0.000 2.077 13 E HA -0.178 4.172 4.350 -0.001 0.000 0.193 13 E C 2.332 179.033 176.600 0.168 0.000 0.989 13 E CA 1.309 57.879 56.400 0.283 0.000 0.800 13 E CB -0.263 29.508 29.700 0.118 0.000 0.746 13 E HN 0.609 nan 8.360 nan 0.000 0.452 14 A N 1.042 123.930 122.820 0.112 0.000 1.929 14 A HA -0.012 4.308 4.320 -0.001 0.000 0.216 14 A C 2.290 179.924 177.584 0.083 0.000 1.176 14 A CA 1.398 53.482 52.037 0.077 0.000 0.628 14 A CB -0.384 18.642 19.000 0.043 0.000 0.816 14 A HN 0.292 nan 8.150 nan 0.000 0.444 15 A N -0.578 122.288 122.820 0.076 0.000 1.873 15 A HA 0.039 4.358 4.320 -0.001 0.000 0.215 15 A C 2.204 179.853 177.584 0.109 0.000 1.186 15 A CA 1.639 53.709 52.037 0.055 0.000 0.616 15 A CB -0.899 18.094 19.000 -0.011 0.000 0.823 15 A HN 0.334 nan 8.150 nan 0.000 0.442 16 V N 0.633 120.639 119.914 0.153 0.000 2.343 16 V HA -0.245 3.874 4.120 -0.001 0.000 0.247 16 V C 2.372 178.658 176.094 0.320 0.000 1.051 16 V CA 2.526 64.975 62.300 0.247 0.000 1.036 16 V CB -0.709 31.318 31.823 0.340 0.000 0.654 16 V HN 0.720 nan 8.190 nan 0.000 0.451 17 D N 0.260 120.799 120.400 0.232 0.000 2.078 17 D HA -0.233 4.406 4.640 -0.001 0.000 0.193 17 D C 2.249 178.633 176.300 0.140 0.000 0.990 17 D CA 1.807 55.917 54.000 0.184 0.000 0.827 17 D CB -0.245 40.624 40.800 0.116 0.000 0.975 17 D HN 0.355 nan 8.370 nan 0.000 0.451 18 K N -1.095 119.371 120.400 0.109 0.000 2.147 18 K HA -0.168 4.151 4.320 -0.001 0.000 0.205 18 K C 2.185 178.820 176.600 0.058 0.000 1.049 18 K CA 0.864 57.192 56.287 0.068 0.000 0.936 18 K CB -0.433 32.103 32.500 0.061 0.000 0.722 18 K HN 0.200 nan 8.250 nan 0.000 0.446 19 F N 0.680 120.586 119.950 -0.075 0.000 2.102 19 F HA -0.187 4.340 4.527 -0.001 0.000 0.298 19 F C 1.484 177.126 175.800 -0.263 0.000 1.105 19 F CA 1.484 59.373 58.000 -0.185 0.000 1.239 19 F CB -0.449 38.392 39.000 -0.264 0.000 0.991 19 F HN 0.031 nan 8.300 nan 0.000 0.474 20 Y N 0.126 120.277 120.300 -0.248 0.000 2.516 20 Y HA -0.118 4.432 4.550 -0.000 0.000 0.291 20 Y C 2.214 177.908 175.900 -0.342 0.000 1.131 20 Y CA 0.625 58.476 58.100 -0.416 0.000 1.281 20 Y CB -0.417 37.914 38.460 -0.214 0.000 1.013 20 Y HN 0.085 nan 8.280 nan 0.000 0.554 21 N N 0.374 119.020 118.700 -0.090 0.000 2.244 21 N HA -0.132 4.607 4.740 -0.001 0.000 0.183 21 N C 1.414 176.815 175.510 -0.182 0.000 1.016 21 N CA 1.253 54.244 53.050 -0.098 0.000 0.866 21 N CB -0.072 38.386 38.487 -0.048 0.000 0.980 21 N HN 0.389 nan 8.380 nan 0.000 0.430 22 K N 0.138 120.357 120.400 -0.302 0.000 2.116 22 K HA 0.088 4.407 4.320 -0.001 0.000 0.203 22 K C 1.782 178.019 176.600 -0.605 0.000 1.052 22 K CA 0.305 56.328 56.287 -0.440 0.000 0.952 22 K CB 0.181 32.362 32.500 -0.531 0.000 0.729 22 K HN 0.009 nan 8.250 nan 0.000 0.446 23 I N 1.229 121.402 120.570 -0.662 0.000 2.163 23 I HA -0.224 3.945 4.170 -0.001 0.000 0.243 23 I C 2.403 178.364 176.117 -0.260 0.000 1.085 23 I CA 1.539 62.509 61.300 -0.550 0.000 1.347 23 I CB -1.069 36.542 38.000 -0.648 0.000 1.044 23 I HN 0.042 nan 8.210 nan 0.000 0.408 24 V N -0.716 119.074 119.914 -0.207 0.000 3.041 24 V HA 0.139 4.259 4.120 -0.001 0.000 0.260 24 V C 2.088 178.150 176.094 -0.054 0.000 1.105 24 V CA 1.185 63.435 62.300 -0.084 0.000 1.125 24 V CB -0.929 30.850 31.823 -0.073 0.000 0.730 24 V HN 0.284 nan 8.190 nan 0.000 0.479 25 A N 0.044 122.805 122.820 -0.097 0.000 2.275 25 A HA 0.223 4.543 4.320 -0.001 0.000 0.212 25 A C 0.823 178.391 177.584 -0.026 0.000 1.201 25 A CA 0.597 52.599 52.037 -0.057 0.000 0.843 25 A CB -0.323 18.636 19.000 -0.069 0.000 0.873 25 A HN 0.589 nan 8.150 nan 0.000 0.492 26 D N -0.469 119.917 120.400 -0.024 0.000 2.441 26 D HA 0.400 5.039 4.640 -0.001 0.000 0.231 26 D C -2.253 174.110 176.300 0.104 0.000 1.073 26 D CA -2.216 51.823 54.000 0.064 0.000 0.850 26 D CB 1.665 42.549 40.800 0.141 0.000 1.062 26 D HN -0.076 nan 8.370 nan 0.000 0.524 27 P HA -0.039 nan 4.420 nan 0.000 0.228 27 P C 1.005 178.386 177.300 0.135 0.000 1.151 27 P CA 0.739 63.896 63.100 0.094 0.000 0.770 27 P CB 0.336 32.076 31.700 0.067 0.000 0.786 28 T N -1.497 113.161 114.554 0.174 0.000 2.962 28 T HA -0.034 4.315 4.350 -0.001 0.000 0.270 28 T C 1.409 176.323 174.700 0.356 0.000 1.088 28 T CA 1.667 63.911 62.100 0.241 0.000 1.127 28 T CB -0.250 68.749 68.868 0.218 0.000 0.883 28 T HN 0.074 nan 8.240 nan 0.000 0.493 29 V N -1.606 118.510 119.914 0.335 0.000 3.359 29 V HA 0.201 4.321 4.120 -0.001 0.000 0.270 29 V C 2.214 178.604 176.094 0.493 0.000 1.583 29 V CA 0.403 62.985 62.300 0.469 0.000 1.019 29 V CB -0.171 31.901 31.823 0.414 0.000 0.831 29 V HN 0.388 nan 8.190 nan 0.000 0.426 30 S N 1.377 117.263 115.700 0.310 0.000 2.400 30 S HA -0.236 4.234 4.470 -0.001 0.000 0.232 30 S C 1.753 176.513 174.600 0.267 0.000 1.025 30 S CA 2.297 60.665 58.200 0.280 0.000 0.993 30 S CB -1.157 62.118 63.200 0.125 0.000 0.808 30 S HN 0.595 nan 8.310 nan 0.000 0.478 31 T N 0.824 115.453 114.554 0.126 0.000 2.881 31 T HA 0.002 4.352 4.350 -0.001 0.000 0.270 31 T C 1.159 175.798 174.700 -0.103 0.000 1.068 31 T CA 1.306 63.389 62.100 -0.028 0.000 1.131 31 T CB -0.541 68.240 68.868 -0.146 0.000 0.871 31 T HN 0.598 nan 8.240 nan 0.000 0.479 32 Y N -0.125 120.142 120.300 -0.055 0.000 2.403 32 Y HA 0.026 4.576 4.550 -0.001 0.000 0.291 32 Y C 1.310 176.973 175.900 -0.396 0.000 1.143 32 Y CA 0.686 58.617 58.100 -0.282 0.000 1.257 32 Y CB -0.378 37.802 38.460 -0.467 0.000 0.984 32 Y HN 0.257 nan 8.280 nan 0.000 0.550 33 F N -1.544 118.491 119.950 0.142 0.000 2.641 33 F HA 0.083 4.609 4.527 -0.001 0.000 0.302 33 F C 2.124 177.940 175.800 0.027 0.000 1.098 33 F CA 0.125 58.173 58.000 0.079 0.000 1.318 33 F CB -0.323 38.718 39.000 0.069 0.000 1.035 33 F HN -0.048 nan 8.300 nan 0.000 0.551 34 S N 0.065 115.841 115.700 0.126 0.000 2.383 34 S HA -0.192 4.277 4.470 -0.001 0.000 0.229 34 S C 1.377 176.006 174.600 0.047 0.000 1.030 34 S CA 1.470 59.710 58.200 0.068 0.000 1.002 34 S CB -0.334 62.876 63.200 0.017 0.000 0.829 34 S HN 0.326 nan 8.310 nan 0.000 0.467 35 N N 1.356 120.077 118.700 0.036 0.000 2.279 35 N HA 0.244 4.983 4.740 -0.001 0.000 0.226 35 N C -0.765 174.767 175.510 0.037 0.000 1.126 35 N CA 0.156 53.221 53.050 0.024 0.000 0.846 35 N CB 0.751 39.240 38.487 0.004 0.000 1.050 35 N HN 0.365 nan 8.380 nan 0.000 0.502 36 T N 0.235 114.832 114.554 0.072 0.000 2.859 36 T HA 0.102 4.452 4.350 -0.001 0.000 0.281 36 T C -0.476 174.254 174.700 0.050 0.000 1.005 36 T CA -0.545 61.605 62.100 0.084 0.000 1.025 36 T CB 2.077 71.058 68.868 0.189 0.000 0.977 36 T HN -0.045 nan 8.240 nan 0.000 0.458 37 D N 3.217 123.632 120.400 0.025 0.000 2.338 37 D HA 0.073 4.713 4.640 -0.001 0.000 0.255 37 D C 0.801 177.077 176.300 -0.041 0.000 1.237 37 D CA -0.331 53.667 54.000 -0.003 0.000 0.883 37 D CB 0.821 41.620 40.800 -0.001 0.000 1.087 37 D HN 0.242 nan 8.370 nan 0.000 0.485 38 M N 3.258 122.814 119.600 -0.075 0.000 2.558 38 M HA 0.005 4.485 4.480 -0.001 0.000 0.255 38 M C 1.563 177.765 176.300 -0.164 0.000 1.113 38 M CA 0.706 55.898 55.300 -0.180 0.000 1.097 38 M CB -0.346 32.153 32.600 -0.169 0.000 1.426 38 M HN 0.325 nan 8.290 nan 0.000 0.488 39 K N -0.528 119.825 120.400 -0.079 0.000 2.128 39 K HA 0.053 4.373 4.320 -0.001 0.000 0.202 39 K C 2.002 178.587 176.600 -0.024 0.000 1.050 39 K CA 0.603 56.864 56.287 -0.043 0.000 0.966 39 K CB 0.160 32.647 32.500 -0.021 0.000 0.759 39 K HN 0.055 nan 8.250 nan 0.000 0.454 40 V N 1.525 121.428 119.914 -0.018 0.000 2.343 40 V HA -0.256 3.864 4.120 -0.001 0.000 0.247 40 V C 2.383 178.492 176.094 0.024 0.000 1.051 40 V CA 1.786 64.094 62.300 0.014 0.000 1.036 40 V CB -0.401 31.433 31.823 0.018 0.000 0.654 40 V HN 0.299 nan 8.190 nan 0.000 0.451 41 Q N 0.264 120.037 119.800 -0.045 0.000 2.135 41 Q HA -0.191 4.149 4.340 -0.001 0.000 0.204 41 Q C 2.285 178.246 176.000 -0.064 0.000 0.981 41 Q CA 1.797 57.545 55.803 -0.092 0.000 0.856 41 Q CB -0.315 28.233 28.738 -0.316 0.000 0.902 41 Q HN 0.523 nan 8.270 nan 0.000 0.425 42 R N -0.883 119.558 120.500 -0.097 0.000 2.083 42 R HA -0.113 4.227 4.340 -0.001 0.000 0.237 42 R C 2.562 178.998 176.300 0.225 0.000 1.137 42 R CA 1.392 57.569 56.100 0.129 0.000 0.951 42 R CB -0.557 29.798 30.300 0.092 0.000 0.851 42 R HN 0.198 nan 8.270 nan 0.000 0.434 43 S N 0.510 116.299 115.700 0.148 0.000 2.353 43 S HA -0.169 4.300 4.470 -0.001 0.000 0.222 43 S C 1.689 176.471 174.600 0.303 0.000 1.035 43 S CA 1.489 59.795 58.200 0.177 0.000 1.025 43 S CB 0.013 63.278 63.200 0.109 0.000 0.902 43 S HN 0.252 nan 8.310 nan 0.000 0.440 44 K N 0.234 120.809 120.400 0.292 0.000 2.026 44 K HA -0.152 4.167 4.320 -0.001 0.000 0.208 44 K C 2.453 179.313 176.600 0.434 0.000 1.048 44 K CA 1.539 58.071 56.287 0.407 0.000 0.929 44 K CB -0.281 32.434 32.500 0.358 0.000 0.713 44 K HN 0.242 nan 8.250 nan 0.000 0.439 45 Q N 0.694 120.731 119.800 0.394 0.000 2.084 45 Q HA -0.164 4.175 4.340 -0.001 0.000 0.202 45 Q C 1.766 177.972 176.000 0.344 0.000 0.978 45 Q CA 1.535 57.566 55.803 0.379 0.000 0.844 45 Q CB -0.383 28.670 28.738 0.526 0.000 0.898 45 Q HN 0.327 nan 8.270 nan 0.000 0.426 46 F N 0.097 120.196 119.950 0.247 0.000 2.095 46 F HA -0.195 4.331 4.527 -0.000 0.000 0.298 46 F C 1.932 177.863 175.800 0.218 0.000 1.104 46 F CA 1.747 59.875 58.000 0.213 0.000 1.232 46 F CB -0.549 38.571 39.000 0.200 0.000 0.987 46 F HN 0.158 nan 8.300 nan 0.000 0.475 47 A N -0.013 123.144 122.820 0.561 0.000 1.908 47 A HA -0.236 4.083 4.320 -0.001 0.000 0.218 47 A C 2.110 179.901 177.584 0.345 0.000 1.181 47 A CA 1.769 54.108 52.037 0.503 0.000 0.627 47 A CB -1.577 17.799 19.000 0.628 0.000 0.818 47 A HN 0.586 nan 8.150 nan 0.000 0.445 48 F N 0.381 120.324 119.950 -0.012 0.000 2.128 48 F HA -0.043 4.484 4.527 -0.001 0.000 0.295 48 F C 1.932 177.602 175.800 -0.217 0.000 1.100 48 F CA 1.441 59.149 58.000 -0.485 0.000 1.260 48 F CB -0.245 38.088 39.000 -1.112 0.000 1.009 48 F HN 0.116 nan 8.300 nan 0.000 0.476 49 L N 0.009 121.132 121.223 -0.167 0.000 2.046 49 L HA -0.219 4.120 4.340 -0.001 0.000 0.208 49 L C 2.802 179.494 176.870 -0.296 0.000 1.077 49 L CA 1.211 55.897 54.840 -0.258 0.000 0.747 49 L CB -1.278 40.700 42.059 -0.134 0.000 0.896 49 L HN 0.291 nan 8.230 nan 0.000 0.432 50 A N -0.381 122.246 122.820 -0.322 0.000 1.883 50 A HA -0.307 4.012 4.320 -0.001 0.000 0.217 50 A C 2.184 179.540 177.584 -0.381 0.000 1.186 50 A CA 1.946 53.712 52.037 -0.452 0.000 0.624 50 A CB -0.921 17.714 19.000 -0.609 0.000 0.822 50 A HN 0.516 nan 8.150 nan 0.000 0.444 51 Y N 0.550 120.637 120.300 -0.355 0.000 2.163 51 Y HA 0.000 4.550 4.550 -0.001 0.000 0.288 51 Y C 2.585 178.271 175.900 -0.357 0.000 1.136 51 Y CA 1.208 59.133 58.100 -0.291 0.000 1.147 51 Y CB -0.772 37.593 38.460 -0.158 0.000 0.987 51 Y HN 0.276 nan 8.280 nan 0.000 0.509 52 A N 0.542 122.875 122.820 -0.811 0.000 1.933 52 A HA -0.112 4.208 4.320 -0.001 0.000 0.218 52 A C 2.074 179.357 177.584 -0.502 0.000 1.175 52 A CA 1.781 53.312 52.037 -0.843 0.000 0.628 52 A CB -1.116 17.360 19.000 -0.874 0.000 0.814 52 A HN 0.551 nan 8.150 nan 0.000 0.444 53 L N -1.129 119.886 121.223 -0.347 0.000 2.591 53 L HA 0.224 4.563 4.340 -0.001 0.000 0.228 53 L C 1.473 178.267 176.870 -0.127 0.000 1.133 53 L CA 0.432 55.171 54.840 -0.169 0.000 0.880 53 L CB -0.257 41.788 42.059 -0.024 0.000 1.033 53 L HN 0.570 nan 8.230 nan 0.000 0.450 54 G N 0.066 108.719 108.800 -0.244 0.000 2.137 54 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.237 54 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.237 54 G C 0.745 175.532 174.900 -0.189 0.000 1.002 54 G CA 0.134 45.119 45.100 -0.192 0.000 0.702 54 G HN 0.483 nan 8.290 nan 0.000 0.515 55 G N -1.005 107.547 108.800 -0.412 0.000 2.833 55 G HA2 0.672 4.631 3.960 -0.001 0.000 0.210 55 G HA3 0.672 4.631 3.960 -0.001 0.000 0.210 55 G C 0.560 175.117 174.900 -0.573 0.000 1.139 55 G CA 1.352 45.947 45.100 -0.842 0.000 0.771 55 G HN 1.726 nan 8.290 nan 0.000 0.535 56 A N -0.001 122.627 122.820 -0.320 0.000 2.454 56 A HA 0.625 4.944 4.320 -0.001 0.000 0.302 56 A C 1.001 178.633 177.584 0.079 0.000 1.079 56 A CA 0.387 52.366 52.037 -0.098 0.000 0.731 56 A CB 1.317 20.294 19.000 -0.039 0.000 1.299 56 A HN 0.470 nan 8.150 nan 0.000 0.413 57 S N 0.214 115.962 115.700 0.080 0.000 2.496 57 S HA 0.172 4.641 4.470 -0.001 0.000 0.224 57 S C 0.352 175.039 174.600 0.144 0.000 0.996 57 S CA 0.812 59.085 58.200 0.122 0.000 0.927 57 S CB -0.049 63.182 63.200 0.053 0.000 0.774 57 S HN 0.705 nan 8.310 nan 0.000 0.524 58 E N -0.236 119.991 120.200 0.045 0.000 2.340 58 E HA 0.371 4.720 4.350 -0.001 0.000 0.273 58 E C -1.974 174.457 176.600 -0.280 0.000 0.891 58 E CA -0.783 55.511 56.400 -0.178 0.000 0.757 58 E CB 1.765 31.407 29.700 -0.096 0.000 1.231 58 E HN 0.519 nan 8.360 nan 0.000 0.439 59 W N 4.947 125.791 121.300 -0.759 0.000 2.475 59 W HA 0.350 5.010 4.660 -0.001 0.000 0.320 59 W C -0.647 175.761 176.519 -0.186 0.000 1.022 59 W CA -0.530 56.560 57.345 -0.424 0.000 1.240 59 W CB 1.088 30.269 29.460 -0.466 0.000 1.328 59 W HN 0.593 nan 8.180 nan 0.000 0.439 60 K N 3.182 123.113 120.400 -0.780 0.000 2.353 60 K HA 0.159 4.478 4.320 -0.001 0.000 0.195 60 K C 1.335 177.359 176.600 -0.959 0.000 1.031 60 K CA -0.054 55.819 56.287 -0.691 0.000 1.079 60 K CB 0.999 33.277 32.500 -0.370 0.000 0.857 60 K HN 0.484 nan 8.250 nan 0.000 0.535 61 G N 1.564 109.207 108.800 -1.929 0.000 2.486 61 G HA2 0.043 4.003 3.960 -0.001 0.000 0.272 61 G HA3 0.043 4.003 3.960 -0.001 0.000 0.272 61 G C -0.559 173.994 174.900 -0.579 0.000 1.426 61 G CA -0.519 43.819 45.100 -1.270 0.000 1.058 61 G HN 0.067 nan 8.290 nan 0.000 0.531 62 K N 0.443 120.819 120.400 -0.040 0.000 2.270 62 K HA 0.253 4.573 4.320 -0.001 0.000 0.276 62 K C -0.196 176.605 176.600 0.336 0.000 1.023 62 K CA -0.072 56.270 56.287 0.093 0.000 0.955 62 K CB 0.781 33.316 32.500 0.059 0.000 0.975 62 K HN 0.704 nan 8.250 nan 0.000 0.471 63 D N 1.853 122.396 120.400 0.238 0.000 2.423 63 D HA -0.081 4.558 4.640 -0.001 0.000 0.238 63 D C 0.970 177.378 176.300 0.181 0.000 1.142 63 D CA -0.394 53.772 54.000 0.276 0.000 0.884 63 D CB 0.548 41.459 40.800 0.185 0.000 1.199 63 D HN 0.230 nan 8.370 nan 0.000 0.438 64 M N 1.329 121.018 119.600 0.149 0.000 2.106 64 M HA -0.183 4.297 4.480 -0.001 0.000 0.259 64 M C 2.097 178.516 176.300 0.198 0.000 1.068 64 M CA 1.691 57.070 55.300 0.132 0.000 1.100 64 M CB -1.133 31.520 32.600 0.089 0.000 1.351 64 M HN 0.705 nan 8.290 nan 0.000 0.404 65 R N -0.529 120.050 120.500 0.132 0.000 2.083 65 R HA -0.139 4.201 4.340 -0.001 0.000 0.237 65 R C 2.067 178.415 176.300 0.079 0.000 1.137 65 R CA 2.168 58.327 56.100 0.099 0.000 0.951 65 R CB -0.265 30.073 30.300 0.064 0.000 0.851 65 R HN 0.337 nan 8.270 nan 0.000 0.434 66 T N 0.415 115.006 114.554 0.062 0.000 2.788 66 T HA -0.114 4.235 4.350 -0.001 0.000 0.268 66 T C 1.712 176.408 174.700 -0.006 0.000 1.044 66 T CA 1.254 63.372 62.100 0.031 0.000 1.139 66 T CB -0.214 68.673 68.868 0.032 0.000 0.867 66 T HN 0.455 nan 8.240 nan 0.000 0.454 67 A N 0.921 123.713 122.820 -0.046 0.000 1.898 67 A HA -0.107 4.212 4.320 -0.001 0.000 0.216 67 A C 1.825 179.195 177.584 -0.357 0.000 1.181 67 A CA 1.615 53.508 52.037 -0.240 0.000 0.620 67 A CB -0.520 18.242 19.000 -0.397 0.000 0.819 67 A HN 0.662 nan 8.150 nan 0.000 0.442 68 H N -1.115 117.958 119.070 0.006 0.000 2.885 68 H HA 0.104 4.659 4.556 -0.001 0.000 0.260 68 H C 1.834 177.165 175.328 0.005 0.000 0.985 68 H CA 0.631 56.673 56.048 -0.011 0.000 1.210 68 H CB 0.221 29.971 29.762 -0.020 0.000 1.466 68 H HN 0.585 nan 8.280 nan 0.000 0.493 69 K N 0.963 121.427 120.400 0.106 0.000 2.211 69 K HA -0.161 4.159 4.320 -0.001 0.000 0.204 69 K C 0.209 176.862 176.600 0.090 0.000 1.047 69 K CA 1.922 58.248 56.287 0.065 0.000 0.935 69 K CB 0.099 32.617 32.500 0.030 0.000 0.728 69 K HN 0.233 nan 8.250 nan 0.000 0.452 70 D N 0.973 121.427 120.400 0.091 0.000 2.340 70 D HA 0.143 4.782 4.640 -0.001 0.000 0.217 70 D C 0.295 176.668 176.300 0.122 0.000 1.081 70 D CA -0.017 54.050 54.000 0.112 0.000 0.842 70 D CB 0.239 41.077 40.800 0.063 0.000 0.934 70 D HN 0.196 nan 8.370 nan 0.000 0.511 71 L N 1.450 122.754 121.223 0.136 0.000 2.426 71 L HA 0.143 4.483 4.340 -0.001 0.000 0.271 71 L C 0.438 177.433 176.870 0.209 0.000 1.169 71 L CA -0.267 54.668 54.840 0.158 0.000 0.836 71 L CB 1.056 43.200 42.059 0.143 0.000 1.112 71 L HN -0.172 nan 8.230 nan 0.000 0.465 72 V N 0.895 120.901 119.914 0.153 0.000 2.735 72 V HA 0.641 4.761 4.120 -0.001 0.000 0.310 72 V C -2.483 173.599 176.094 -0.021 0.000 1.061 72 V CA -2.214 60.114 62.300 0.048 0.000 0.913 72 V CB 1.361 33.143 31.823 -0.068 0.000 1.005 72 V HN 0.549 nan 8.190 nan 0.000 0.428 73 P HA 0.278 nan 4.420 nan 0.000 0.272 73 P C -0.460 176.954 177.300 0.190 0.000 1.230 73 P CA -0.049 63.072 63.100 0.036 0.000 0.788 73 P CB 0.085 31.827 31.700 0.069 0.000 0.949 74 H N 0.692 119.843 119.070 0.136 0.000 3.173 74 H HA -0.044 4.512 4.556 -0.001 0.000 0.311 74 H C 0.446 175.867 175.328 0.154 0.000 0.972 74 H CA 0.454 56.574 56.048 0.118 0.000 1.384 74 H CB -0.326 29.491 29.762 0.091 0.000 1.349 74 H HN 0.282 nan 8.280 nan 0.000 0.582 75 L N 3.093 124.449 121.223 0.222 0.000 2.455 75 L HA 0.029 4.368 4.340 -0.001 0.000 0.272 75 L C 1.143 178.186 176.870 0.288 0.000 1.174 75 L CA 0.228 55.197 54.840 0.214 0.000 0.869 75 L CB 0.399 42.478 42.059 0.033 0.000 1.130 75 L HN 0.676 nan 8.230 nan 0.000 0.474 76 S N 0.755 116.711 115.700 0.427 0.000 2.837 76 S HA 0.310 4.779 4.470 -0.001 0.000 0.314 76 S C 0.404 175.039 174.600 0.058 0.000 1.098 76 S CA -0.837 57.440 58.200 0.127 0.000 0.903 76 S CB 1.612 64.838 63.200 0.042 0.000 1.310 76 S HN 0.583 nan 8.310 nan 0.000 0.581 77 D N 0.310 120.709 120.400 -0.001 0.000 2.348 77 D HA 0.037 4.677 4.640 -0.001 0.000 0.216 77 D C 1.842 178.146 176.300 0.007 0.000 0.970 77 D CA 0.498 54.517 54.000 0.033 0.000 0.889 77 D CB -0.067 40.737 40.800 0.006 0.000 0.912 77 D HN 0.277 nan 8.370 nan 0.000 0.524 78 V N 1.350 121.179 119.914 -0.142 0.000 2.379 78 V HA -0.190 3.929 4.120 -0.001 0.000 0.245 78 V C 2.160 178.161 176.094 -0.154 0.000 1.044 78 V CA 1.354 63.536 62.300 -0.196 0.000 1.036 78 V CB -0.415 31.220 31.823 -0.313 0.000 0.664 78 V HN 0.313 nan 8.190 nan 0.000 0.453 79 H N -1.604 117.526 119.070 0.101 0.000 2.372 79 H HA -0.056 4.500 4.556 -0.001 0.000 0.301 79 H C 2.169 177.550 175.328 0.088 0.000 1.065 79 H CA 1.532 57.630 56.048 0.085 0.000 1.364 79 H CB -0.450 29.321 29.762 0.014 0.000 1.406 79 H HN 0.455 nan 8.280 nan 0.000 0.521 80 F N 2.369 122.361 119.950 0.071 0.000 2.171 80 F HA -0.158 4.369 4.527 -0.001 0.000 0.300 80 F C 2.435 178.247 175.800 0.020 0.000 1.090 80 F CA 1.113 59.128 58.000 0.026 0.000 1.293 80 F CB 0.149 39.143 39.000 -0.010 0.000 1.013 80 F HN -0.045 nan 8.300 nan 0.000 0.486 81 Q N 0.203 120.076 119.800 0.121 0.000 2.172 81 Q HA -0.053 4.287 4.340 -0.001 0.000 0.200 81 Q C 2.456 178.420 176.000 -0.061 0.000 0.964 81 Q CA 1.259 57.076 55.803 0.024 0.000 0.855 81 Q CB -0.838 27.923 28.738 0.040 0.000 0.918 81 Q HN 0.503 nan 8.270 nan 0.000 0.444 82 A N 0.037 122.838 122.820 -0.031 0.000 1.877 82 A HA -0.129 4.191 4.320 -0.001 0.000 0.216 82 A C 2.403 179.958 177.584 -0.049 0.000 1.186 82 A CA 1.604 53.599 52.037 -0.070 0.000 0.620 82 A CB -0.768 18.271 19.000 0.065 0.000 0.822 82 A HN 0.205 nan 8.150 nan 0.000 0.443 83 V N -0.079 119.856 119.914 0.036 0.000 2.343 83 V HA -0.265 3.855 4.120 -0.001 0.000 0.247 83 V C 3.064 179.183 176.094 0.040 0.000 1.051 83 V CA 2.001 64.372 62.300 0.118 0.000 1.036 83 V CB -1.221 30.617 31.823 0.025 0.000 0.654 83 V HN 0.634 nan 8.190 nan 0.000 0.451 84 A N 0.533 123.232 122.820 -0.201 0.000 1.877 84 A HA -0.287 4.033 4.320 -0.001 0.000 0.216 84 A C 2.341 179.873 177.584 -0.087 0.000 1.186 84 A CA 2.266 54.181 52.037 -0.204 0.000 0.620 84 A CB -0.588 18.265 19.000 -0.244 0.000 0.822 84 A HN 0.553 nan 8.150 nan 0.000 0.443 85 R N -1.358 119.078 120.500 -0.106 0.000 2.096 85 R HA -0.185 4.154 4.340 -0.001 0.000 0.235 85 R C 2.032 178.292 176.300 -0.067 0.000 1.127 85 R CA 1.888 57.916 56.100 -0.120 0.000 0.968 85 R CB -0.535 29.643 30.300 -0.203 0.000 0.861 85 R HN 0.626 nan 8.270 nan 0.000 0.440 86 H N -0.110 118.999 119.070 0.065 0.000 2.389 86 H HA -0.086 4.470 4.556 -0.001 0.000 0.299 86 H C 1.788 177.258 175.328 0.236 0.000 1.081 86 H CA 1.452 57.569 56.048 0.115 0.000 1.345 86 H CB -0.101 29.686 29.762 0.042 0.000 1.393 86 H HN 0.205 nan 8.280 nan 0.000 0.520 87 L N 0.133 121.550 121.223 0.323 0.000 2.044 87 L HA -0.085 4.255 4.340 -0.001 0.000 0.205 87 L C 2.557 179.425 176.870 -0.004 0.000 1.075 87 L CA 1.562 56.415 54.840 0.021 0.000 0.747 87 L CB -1.202 40.663 42.059 -0.323 0.000 0.903 87 L HN 0.059 nan 8.230 nan 0.000 0.435 88 S N -0.380 115.310 115.700 -0.016 0.000 2.359 88 S HA -0.245 4.224 4.470 -0.001 0.000 0.222 88 S C 1.715 176.317 174.600 0.005 0.000 1.038 88 S CA 1.829 60.015 58.200 -0.023 0.000 1.051 88 S CB -0.428 62.754 63.200 -0.031 0.000 0.944 88 S HN 0.605 nan 8.310 nan 0.000 0.433 89 D N 0.291 120.711 120.400 0.033 0.000 2.133 89 D HA -0.073 4.567 4.640 -0.001 0.000 0.195 89 D C 2.126 178.458 176.300 0.054 0.000 0.997 89 D CA 1.522 55.549 54.000 0.046 0.000 0.840 89 D CB -0.984 39.861 40.800 0.075 0.000 0.947 89 D HN 0.399 nan 8.370 nan 0.000 0.452 90 T N 0.909 115.514 114.554 0.085 0.000 2.622 90 T HA -0.127 4.223 4.350 -0.001 0.000 0.266 90 T C 2.183 176.899 174.700 0.027 0.000 1.047 90 T CA 0.879 63.024 62.100 0.075 0.000 1.159 90 T CB -0.413 68.530 68.868 0.124 0.000 0.863 90 T HN 0.127 nan 8.240 nan 0.000 0.422 91 L N 0.440 121.663 121.223 -0.000 0.000 2.046 91 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 91 L C 2.943 179.804 176.870 -0.015 0.000 1.077 91 L CA 1.240 56.066 54.840 -0.023 0.000 0.747 91 L CB -1.171 40.860 42.059 -0.047 0.000 0.896 91 L HN 0.279 nan 8.230 nan 0.000 0.432 92 T N -0.581 113.968 114.554 -0.008 0.000 2.759 92 T HA -0.215 4.135 4.350 -0.001 0.000 0.269 92 T C 1.723 176.422 174.700 -0.002 0.000 1.042 92 T CA 1.514 63.610 62.100 -0.007 0.000 1.140 92 T CB -0.132 68.734 68.868 -0.003 0.000 0.864 92 T HN 0.374 nan 8.240 nan 0.000 0.455 93 E N 0.048 120.251 120.200 0.006 0.000 2.358 93 E HA 0.134 4.484 4.350 -0.001 0.000 0.195 93 E C 1.538 178.141 176.600 0.004 0.000 1.010 93 E CA 0.319 56.724 56.400 0.008 0.000 0.856 93 E CB 0.059 29.769 29.700 0.017 0.000 0.795 93 E HN 0.412 nan 8.360 nan 0.000 0.504 94 L N -0.764 120.459 121.223 0.000 0.000 2.607 94 L HA 0.230 4.569 4.340 -0.001 0.000 0.228 94 L C 1.052 177.914 176.870 -0.013 0.000 1.123 94 L CA 0.230 55.067 54.840 -0.005 0.000 0.890 94 L CB 0.346 42.401 42.059 -0.007 0.000 1.103 94 L HN 0.251 nan 8.230 nan 0.000 0.468 95 G N 0.420 109.212 108.800 -0.013 0.000 2.132 95 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.228 95 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.228 95 G C 0.099 174.986 174.900 -0.022 0.000 1.000 95 G CA -0.112 44.978 45.100 -0.015 0.000 0.693 95 G HN 0.078 nan 8.290 nan 0.000 0.515 96 V N 1.678 121.576 119.914 -0.026 0.000 2.555 96 V HA 0.341 4.460 4.120 -0.001 0.000 0.286 96 V C -1.143 174.933 176.094 -0.030 0.000 1.044 96 V CA -1.197 61.082 62.300 -0.034 0.000 1.026 96 V CB 1.133 32.929 31.823 -0.043 0.000 0.981 96 V HN 0.175 nan 8.190 nan 0.000 0.480 97 P HA 0.046 nan 4.420 nan 0.000 0.263 97 P C -2.066 175.217 177.300 -0.027 0.000 1.175 97 P CA -0.779 62.306 63.100 -0.026 0.000 0.761 97 P CB -0.000 31.684 31.700 -0.027 0.000 0.794 98 P HA -0.209 nan 4.420 nan 0.000 0.216 98 P C 1.418 178.703 177.300 -0.025 0.000 1.150 98 P CA 1.399 64.486 63.100 -0.023 0.000 0.837 98 P CB -0.184 31.505 31.700 -0.018 0.000 0.786 99 E N -0.179 120.007 120.200 -0.024 0.000 2.150 99 E HA -0.207 4.142 4.350 -0.001 0.000 0.193 99 E C 1.044 177.626 176.600 -0.031 0.000 0.985 99 E CA 1.368 57.753 56.400 -0.025 0.000 0.814 99 E CB -1.099 28.587 29.700 -0.022 0.000 0.752 99 E HN 0.212 nan 8.360 nan 0.000 0.466 100 D N 1.238 121.617 120.400 -0.035 0.000 2.149 100 D HA 0.006 4.645 4.640 -0.001 0.000 0.201 100 D C 2.213 178.484 176.300 -0.049 0.000 0.972 100 D CA 0.737 54.711 54.000 -0.043 0.000 0.835 100 D CB -0.146 40.625 40.800 -0.047 0.000 0.966 100 D HN 0.297 nan 8.370 nan 0.000 0.476 101 I N 0.682 121.225 120.570 -0.044 0.000 2.394 101 I HA -0.207 3.963 4.170 -0.001 0.000 0.251 101 I C 2.140 178.230 176.117 -0.045 0.000 1.136 101 I CA 0.890 62.161 61.300 -0.048 0.000 1.425 101 I CB -0.370 37.607 38.000 -0.040 0.000 1.079 101 I HN -0.046 nan 8.210 nan 0.000 0.425 102 T N 0.318 114.849 114.554 -0.037 0.000 2.746 102 T HA -0.160 4.189 4.350 -0.001 0.000 0.267 102 T C 1.488 176.166 174.700 -0.036 0.000 1.039 102 T CA 1.555 63.636 62.100 -0.032 0.000 1.142 102 T CB -0.229 68.623 68.868 -0.026 0.000 0.866 102 T HN 0.312 nan 8.240 nan 0.000 0.444 103 D N 1.166 121.542 120.400 -0.041 0.000 2.149 103 D HA 0.069 4.708 4.640 -0.001 0.000 0.201 103 D C 2.312 178.578 176.300 -0.057 0.000 0.972 103 D CA 1.042 55.015 54.000 -0.045 0.000 0.835 103 D CB -0.431 40.342 40.800 -0.045 0.000 0.966 103 D HN 0.392 nan 8.370 nan 0.000 0.476 104 A N 0.787 123.568 122.820 -0.066 0.000 1.930 104 A HA -0.121 4.198 4.320 -0.001 0.000 0.217 104 A C 2.096 179.631 177.584 -0.081 0.000 1.175 104 A CA 1.085 53.072 52.037 -0.084 0.000 0.627 104 A CB -0.319 18.623 19.000 -0.096 0.000 0.815 104 A HN 0.055 nan 8.150 nan 0.000 0.443 105 M N -0.239 119.321 119.600 -0.066 0.000 2.159 105 M HA -0.066 4.414 4.480 -0.001 0.000 0.263 105 M C 2.451 178.735 176.300 -0.027 0.000 1.063 105 M CA 1.411 56.678 55.300 -0.055 0.000 1.110 105 M CB -1.567 31.008 32.600 -0.042 0.000 1.374 105 M HN 0.480 nan 8.290 nan 0.000 0.411 106 A N -0.406 122.398 122.820 -0.026 0.000 1.933 106 A HA -0.066 4.253 4.320 -0.001 0.000 0.218 106 A C 2.459 180.035 177.584 -0.014 0.000 1.175 106 A CA 1.569 53.598 52.037 -0.013 0.000 0.628 106 A CB -0.867 18.119 19.000 -0.022 0.000 0.814 106 A HN 0.291 nan 8.150 nan 0.000 0.444 107 V N -0.423 119.467 119.914 -0.040 0.000 2.358 107 V HA -0.199 3.920 4.120 -0.001 0.000 0.246 107 V C 2.564 178.648 176.094 -0.017 0.000 1.047 107 V CA 1.900 64.166 62.300 -0.056 0.000 1.035 107 V CB -0.582 31.177 31.823 -0.106 0.000 0.658 107 V HN 0.377 nan 8.190 nan 0.000 0.452 108 V N 0.381 120.287 119.914 -0.015 0.000 2.358 108 V HA -0.213 3.906 4.120 -0.001 0.000 0.246 108 V C 2.672 178.866 176.094 0.168 0.000 1.047 108 V CA 1.898 64.212 62.300 0.025 0.000 1.035 108 V CB -1.082 30.692 31.823 -0.083 0.000 0.658 108 V HN 0.552 nan 8.190 nan 0.000 0.452 109 A N 0.510 123.422 122.820 0.153 0.000 2.015 109 A HA -0.172 4.148 4.320 -0.001 0.000 0.219 109 A C 2.459 180.130 177.584 0.146 0.000 1.163 109 A CA 1.809 53.994 52.037 0.246 0.000 0.646 109 A CB -0.645 18.441 19.000 0.142 0.000 0.806 109 A HN 0.660 nan 8.150 nan 0.000 0.448 110 S N -0.239 115.512 115.700 0.086 0.000 2.595 110 S HA -0.086 4.384 4.470 -0.001 0.000 0.235 110 S C 1.486 176.122 174.600 0.060 0.000 0.974 110 S CA 1.648 59.874 58.200 0.044 0.000 0.942 110 S CB -0.877 62.332 63.200 0.015 0.000 0.766 110 S HN 0.780 nan 8.310 nan 0.000 0.536 111 T N -1.623 113.003 114.554 0.120 0.000 3.092 111 T HA 0.308 4.657 4.350 -0.001 0.000 0.258 111 T C 1.430 176.152 174.700 0.037 0.000 1.031 111 T CA -0.117 62.062 62.100 0.131 0.000 0.925 111 T CB -0.106 68.897 68.868 0.225 0.000 1.036 111 T HN 0.453 nan 8.240 nan 0.000 0.544 112 R N 1.406 121.831 120.500 -0.125 0.000 2.082 112 R HA -0.125 4.215 4.340 -0.001 0.000 0.234 112 R C 2.094 178.175 176.300 -0.365 0.000 1.136 112 R CA 2.361 58.096 56.100 -0.608 0.000 0.935 112 R CB -1.065 28.814 30.300 -0.702 0.000 0.842 112 R HN 0.357 nan 8.270 nan 0.000 0.430 113 T N 1.197 115.630 114.554 -0.202 0.000 2.684 113 T HA -0.133 4.216 4.350 -0.001 0.000 0.267 113 T C 1.575 176.223 174.700 -0.086 0.000 1.036 113 T CA 1.587 63.607 62.100 -0.132 0.000 1.148 113 T CB -0.194 68.628 68.868 -0.078 0.000 0.863 113 T HN 0.330 nan 8.240 nan 0.000 0.436 114 E N 0.632 120.807 120.200 -0.041 0.000 2.028 114 E HA -0.026 4.324 4.350 -0.001 0.000 0.190 114 E C 2.577 179.183 176.600 0.010 0.000 0.984 114 E CA 0.590 56.993 56.400 0.005 0.000 0.800 114 E CB -0.870 28.861 29.700 0.052 0.000 0.758 114 E HN 0.278 nan 8.360 nan 0.000 0.448 115 V N 1.592 121.503 119.914 -0.005 0.000 2.380 115 V HA -0.220 3.899 4.120 -0.001 0.000 0.251 115 V C 2.269 178.329 176.094 -0.055 0.000 1.063 115 V CA 1.363 63.645 62.300 -0.030 0.000 1.055 115 V CB -0.374 31.410 31.823 -0.066 0.000 0.657 115 V HN 0.228 nan 8.190 nan 0.000 0.455 116 L N 0.093 121.256 121.223 -0.101 0.000 2.592 116 L HA 0.195 4.534 4.340 -0.001 0.000 0.227 116 L C 1.064 177.896 176.870 -0.064 0.000 1.127 116 L CA 0.253 55.040 54.840 -0.088 0.000 0.884 116 L CB -0.543 41.417 42.059 -0.164 0.000 1.065 116 L HN 0.562 nan 8.230 nan 0.000 0.457 117 N N 1.151 119.824 118.700 -0.045 0.000 2.725 117 N HA -0.234 4.506 4.740 -0.001 0.000 0.251 117 N C -0.331 175.138 175.510 -0.068 0.000 1.031 117 N CA 0.793 53.814 53.050 -0.048 0.000 0.720 117 N CB -0.783 37.666 38.487 -0.063 0.000 0.930 117 N HN 0.304 nan 8.380 nan 0.000 0.543 118 M N 0.146 119.706 119.600 -0.066 0.000 2.528 118 M HA 0.470 4.950 4.480 -0.001 0.000 0.318 118 M C -1.870 174.401 176.300 -0.048 0.000 1.195 118 M CA -1.949 53.312 55.300 -0.065 0.000 1.000 118 M CB 1.095 33.646 32.600 -0.081 0.000 1.615 118 M HN -0.038 nan 8.290 nan 0.000 0.469 119 P HA 0.055 nan 4.420 nan 0.000 0.267 119 P C -0.843 176.440 177.300 -0.028 0.000 1.205 119 P CA 0.156 63.238 63.100 -0.030 0.000 0.765 119 P CB 0.331 32.016 31.700 -0.026 0.000 0.828 120 Q N 1.858 121.646 119.800 -0.020 0.000 2.431 120 Q HA -0.055 4.285 4.340 -0.001 0.000 0.210 120 Q C 0.321 176.312 176.000 -0.015 0.000 0.958 120 Q CA 0.319 56.112 55.803 -0.017 0.000 0.957 120 Q CB -0.210 28.523 28.738 -0.008 0.000 1.007 120 Q HN 0.471 nan 8.270 nan 0.000 0.511 121 Q N 0.000 119.790 119.800 -0.017 0.000 2.315 121 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 121 Q CA 0.000 55.794 55.803 -0.014 0.000 1.022 121 Q CB 0.000 28.729 28.738 -0.014 0.000 1.108 121 Q HN 0.000 nan 8.270 nan 0.000 0.481