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 3fkh_1_B DATA FIRST_RESID 2 DATA SEQUENCE DNPVNILNEQ EALERLQSVS LGRVVVRRSD EXDIFPVNFI VDKGAIYIRT DATA SEQUENCE AEGNKLFSXN LNHDVLFEAD EVKDGKAWSV VVRATAEIVR KLDEIAYADT DATA SEQUENCE LELKPWIPTL KYNYVRIVPN EITGREFTLG EE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.304 176.300 0.006 0.000 2.045 2 D CA 0.000 54.003 54.000 0.005 0.000 0.868 2 D CB 0.000 40.804 40.800 0.006 0.000 0.688 3 N N 1.466 120.166 118.700 -0.000 0.000 2.530 3 N HA 0.260 5.000 4.740 -0.000 0.000 0.273 3 N C -1.296 174.216 175.510 0.003 0.000 1.173 3 N CA -0.800 52.250 53.050 0.000 0.000 0.967 3 N CB 0.640 39.120 38.487 -0.010 0.000 1.109 3 N HN 0.148 nan 8.380 nan 0.000 0.453 4 P HA -0.077 nan 4.420 nan 0.000 0.215 4 P C -0.133 177.174 177.300 0.013 0.000 1.157 4 P CA 0.840 63.968 63.100 0.046 0.000 0.863 4 P CB 0.271 32.017 31.700 0.078 0.000 0.787 5 V N 1.897 121.797 119.914 -0.024 0.000 2.488 5 V HA 0.236 4.356 4.120 -0.000 0.000 0.277 5 V C 0.325 176.310 176.094 -0.182 0.000 1.046 5 V CA -0.296 61.889 62.300 -0.192 0.000 0.986 5 V CB 0.238 31.993 31.823 -0.114 0.000 0.989 5 V HN 0.131 nan 8.190 nan 0.000 0.475 6 N N 4.808 123.350 118.700 -0.263 0.000 2.399 6 N HA 0.411 5.151 4.740 -0.000 0.000 0.280 6 N C -0.878 174.521 175.510 -0.186 0.000 1.008 6 N CA -0.540 52.410 53.050 -0.165 0.000 0.894 6 N CB 1.241 39.659 38.487 -0.115 0.000 1.273 6 N HN 0.579 nan 8.380 nan 0.000 0.486 7 I N 3.566 124.063 120.570 -0.122 0.000 2.379 7 I HA 0.121 4.291 4.170 -0.000 0.000 0.290 7 I C -0.057 176.019 176.117 -0.069 0.000 1.063 7 I CA -0.674 60.571 61.300 -0.092 0.000 1.351 7 I CB 0.387 38.352 38.000 -0.057 0.000 1.410 7 I HN 0.309 nan 8.210 nan 0.000 0.505 8 L N 6.976 128.162 121.223 -0.063 0.000 2.436 8 L HA 0.188 4.528 4.340 -0.000 0.000 0.265 8 L C 0.404 177.252 176.870 -0.037 0.000 1.168 8 L CA -0.000 54.808 54.840 -0.052 0.000 0.815 8 L CB 0.241 42.266 42.059 -0.056 0.000 1.109 8 L HN 0.652 nan 8.230 nan 0.000 0.462 9 N N 0.107 118.784 118.700 -0.037 0.000 2.448 9 N HA 0.412 5.152 4.740 -0.000 0.000 0.274 9 N C 0.801 176.295 175.510 -0.027 0.000 1.239 9 N CA 0.051 53.084 53.050 -0.028 0.000 0.982 9 N CB -0.046 38.425 38.487 -0.026 0.000 1.199 9 N HN 0.540 nan 8.380 nan 0.000 0.576 10 E N -0.345 119.842 120.200 -0.020 0.000 2.035 10 E HA -0.338 4.012 4.350 -0.000 0.000 0.204 10 E C 1.680 178.264 176.600 -0.026 0.000 1.025 10 E CA 2.439 58.829 56.400 -0.018 0.000 0.835 10 E CB -1.466 28.226 29.700 -0.013 0.000 0.764 10 E HN 0.804 nan 8.360 nan 0.000 0.457 11 Q N 0.777 120.560 119.800 -0.027 0.000 2.112 11 Q HA -0.191 4.149 4.340 -0.000 0.000 0.206 11 Q C 2.053 178.022 176.000 -0.053 0.000 0.987 11 Q CA 2.590 58.373 55.803 -0.033 0.000 0.858 11 Q CB -0.317 28.404 28.738 -0.027 0.000 0.905 11 Q HN 0.787 nan 8.270 nan 0.000 0.420 12 E N -0.305 119.858 120.200 -0.062 0.000 2.051 12 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 12 E C 1.971 178.490 176.600 -0.136 0.000 0.991 12 E CA 1.014 57.357 56.400 -0.095 0.000 0.799 12 E CB -0.329 29.319 29.700 -0.085 0.000 0.748 12 E HN 0.516 nan 8.360 nan 0.000 0.449 13 A N 1.013 123.774 122.820 -0.099 0.000 1.908 13 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 13 A C 2.157 179.684 177.584 -0.095 0.000 1.181 13 A CA 1.199 53.180 52.037 -0.094 0.000 0.627 13 A CB -0.582 18.405 19.000 -0.023 0.000 0.818 13 A HN 0.163 nan 8.150 nan 0.000 0.445 14 L N -0.336 120.852 121.223 -0.058 0.000 2.027 14 L HA -0.074 4.266 4.340 -0.000 0.000 0.206 14 L C 3.021 179.865 176.870 -0.044 0.000 1.074 14 L CA 2.601 57.425 54.840 -0.027 0.000 0.745 14 L CB -0.906 41.145 42.059 -0.014 0.000 0.898 14 L HN 0.571 nan 8.230 nan 0.000 0.433 15 E N -0.480 119.670 120.200 -0.084 0.000 2.058 15 E HA -0.307 4.043 4.350 -0.000 0.000 0.194 15 E C 2.260 178.758 176.600 -0.171 0.000 0.997 15 E CA 1.787 58.127 56.400 -0.099 0.000 0.801 15 E CB -0.680 28.957 29.700 -0.106 0.000 0.746 15 E HN 0.402 nan 8.360 nan 0.000 0.450 16 R N -0.089 120.199 120.500 -0.353 0.000 2.080 16 R HA 0.044 4.384 4.340 -0.000 0.000 0.236 16 R C 2.604 178.644 176.300 -0.434 0.000 1.137 16 R CA 1.445 57.087 56.100 -0.762 0.000 0.943 16 R CB -0.766 28.587 30.300 -1.578 0.000 0.846 16 R HN 0.496 nan 8.270 nan 0.000 0.431 17 L N 0.043 121.196 121.223 -0.117 0.000 2.081 17 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 17 L C 2.495 179.606 176.870 0.402 0.000 1.080 17 L CA 1.517 56.565 54.840 0.345 0.000 0.754 17 L CB -0.430 41.820 42.059 0.319 0.000 0.893 17 L HN 0.330 nan 8.230 nan 0.000 0.433 18 Q N -0.344 119.561 119.800 0.175 0.000 2.291 18 Q HA -0.166 4.174 4.340 -0.000 0.000 0.205 18 Q C 2.202 178.241 176.000 0.065 0.000 0.970 18 Q CA 1.505 57.371 55.803 0.105 0.000 0.876 18 Q CB 0.104 28.869 28.738 0.046 0.000 0.935 18 Q HN 0.575 nan 8.270 nan 0.000 0.455 19 S N -1.389 114.365 115.700 0.090 0.000 2.527 19 S HA 0.060 4.530 4.470 -0.000 0.000 0.222 19 S C 0.552 175.256 174.600 0.174 0.000 0.985 19 S CA 0.062 58.328 58.200 0.111 0.000 0.921 19 S CB 0.088 63.354 63.200 0.110 0.000 0.772 19 S HN 0.187 nan 8.310 nan 0.000 0.529 20 V N -0.733 119.318 119.914 0.229 0.000 3.001 20 V HA 0.811 4.931 4.120 -0.000 0.000 0.314 20 V C 0.783 176.842 176.094 -0.058 0.000 1.099 20 V CA -0.217 62.201 62.300 0.196 0.000 0.989 20 V CB 1.595 33.641 31.823 0.372 0.000 1.040 20 V HN 0.220 nan 8.190 nan 0.000 0.434 21 S N 2.175 117.818 115.700 -0.095 0.000 2.497 21 S HA 0.287 4.757 4.470 -0.000 0.000 0.221 21 S C 0.418 174.950 174.600 -0.114 0.000 1.037 21 S CA 0.180 58.196 58.200 -0.306 0.000 0.920 21 S CB 0.017 63.143 63.200 -0.123 0.000 0.800 21 S HN 0.804 nan 8.310 nan 0.000 0.505 22 L N 2.158 123.487 121.223 0.177 0.000 2.292 22 L HA 0.778 5.118 4.340 -0.000 0.000 0.284 22 L C 0.251 177.381 176.870 0.433 0.000 1.065 22 L CA 0.373 55.384 54.840 0.285 0.000 0.806 22 L CB 0.988 43.191 42.059 0.241 0.000 1.175 22 L HN 0.353 nan 8.230 nan 0.000 0.431 23 G N 4.241 113.237 108.800 0.327 0.000 2.870 23 G HA2 0.751 4.711 3.960 -0.000 0.000 0.299 23 G HA3 0.751 4.711 3.960 -0.000 0.000 0.299 23 G C -1.477 173.269 174.900 -0.257 0.000 1.324 23 G CA -0.844 44.204 45.100 -0.086 0.000 0.808 23 G HN 0.492 nan 8.290 nan 0.000 0.535 24 R N -1.450 118.698 120.500 -0.586 0.000 2.651 24 R HA 0.631 4.971 4.340 -0.000 0.000 0.278 24 R C -1.462 174.497 176.300 -0.569 0.000 1.010 24 R CA -0.610 55.216 56.100 -0.456 0.000 0.896 24 R CB 2.764 32.853 30.300 -0.350 0.000 1.211 24 R HN 0.379 nan 8.270 nan 0.000 0.456 25 V N 2.559 122.132 119.914 -0.568 0.000 2.555 25 V HA 0.487 4.607 4.120 -0.000 0.000 0.302 25 V C -0.630 175.063 176.094 -0.668 0.000 1.038 25 V CA -0.823 61.147 62.300 -0.550 0.000 0.887 25 V CB 2.086 33.588 31.823 -0.535 0.000 0.991 25 V HN 0.458 nan 8.190 nan 0.000 0.434 26 V N 5.447 125.141 119.914 -0.367 0.000 2.357 26 V HA 0.497 4.617 4.120 -0.000 0.000 0.284 26 V C 0.008 176.009 176.094 -0.154 0.000 1.018 26 V CA -0.588 61.558 62.300 -0.257 0.000 0.841 26 V CB 1.623 33.352 31.823 -0.157 0.000 0.991 26 V HN 0.745 nan 8.190 nan 0.000 0.437 27 V N 3.022 122.878 119.914 -0.096 0.000 2.834 27 V HA 0.813 4.933 4.120 -0.000 0.000 0.313 27 V C -0.258 175.846 176.094 0.015 0.000 1.060 27 V CA -0.833 61.473 62.300 0.010 0.000 0.989 27 V CB 1.767 33.669 31.823 0.131 0.000 1.041 27 V HN 0.927 nan 8.190 nan 0.000 0.459 28 R N 1.736 122.249 120.500 0.021 0.000 2.626 28 R HA 0.650 4.990 4.340 -0.000 0.000 0.274 28 R C -1.259 175.053 176.300 0.020 0.000 1.031 28 R CA -0.775 55.335 56.100 0.018 0.000 0.898 28 R CB 2.027 32.334 30.300 0.011 0.000 1.222 28 R HN 1.010 nan 8.270 nan 0.000 0.455 29 R N 3.032 123.543 120.500 0.019 0.000 2.512 29 R HA 0.225 4.565 4.340 -0.000 0.000 0.291 29 R C -0.431 175.879 176.300 0.016 0.000 1.097 29 R CA 0.452 56.563 56.100 0.018 0.000 0.940 29 R CB 1.443 31.753 30.300 0.016 0.000 1.198 29 R HN 0.950 nan 8.270 nan 0.000 0.429 30 S N 2.963 118.673 115.700 0.017 0.000 4.150 30 S HA -0.274 4.196 4.470 -0.000 0.000 0.575 30 S C 0.277 174.884 174.600 0.012 0.000 1.878 30 S CA 1.935 60.144 58.200 0.014 0.000 4.245 30 S CB -1.203 62.005 63.200 0.012 0.000 0.231 30 S HN 0.850 nan 8.310 nan 0.000 0.469 31 D N 2.645 123.051 120.400 0.010 0.000 2.440 31 D HA 0.428 5.068 4.640 -0.000 0.000 0.216 31 D C 0.478 176.783 176.300 0.008 0.000 1.150 31 D CA 0.040 54.045 54.000 0.008 0.000 0.832 31 D CB 0.462 41.266 40.800 0.007 0.000 0.992 31 D HN 0.513 nan 8.370 nan 0.000 0.502 35 I N 2.524 123.109 120.570 0.024 0.000 2.582 35 I HA 0.755 4.925 4.170 -0.000 0.000 0.292 35 I C -1.475 174.650 176.117 0.012 0.000 1.066 35 I CA -0.863 60.368 61.300 -0.116 0.000 1.053 35 I CB 0.997 38.931 38.000 -0.109 0.000 1.241 35 I HN 0.370 nan 8.210 nan 0.000 0.421 36 F N 6.371 126.292 119.950 -0.048 0.000 2.608 36 F HA 0.747 5.274 4.527 -0.000 0.000 0.309 36 F C -2.896 172.845 175.800 -0.097 0.000 1.103 36 F CA -2.496 55.470 58.000 -0.057 0.000 0.954 36 F CB 0.833 39.803 39.000 -0.049 0.000 1.267 36 F HN 0.131 nan 8.300 nan 0.000 0.444 37 P HA 0.352 nan 4.420 nan 0.000 0.275 37 P C -0.937 176.287 177.300 -0.127 0.000 1.228 37 P CA -0.226 62.813 63.100 -0.101 0.000 0.786 37 P CB 1.964 33.567 31.700 -0.161 0.000 0.927 38 V N -0.520 119.327 119.914 -0.112 0.000 2.925 38 V HA 0.548 4.668 4.120 -0.000 0.000 0.311 38 V C -0.541 175.563 176.094 0.017 0.000 1.104 38 V CA -1.023 61.261 62.300 -0.026 0.000 0.954 38 V CB 2.191 34.125 31.823 0.185 0.000 1.022 38 V HN 0.408 nan 8.190 nan 0.000 0.427 39 N N 2.717 121.397 118.700 -0.034 0.000 2.438 39 N HA 0.655 5.394 4.740 -0.000 0.000 0.282 39 N C -1.079 174.559 175.510 0.214 0.000 1.037 39 N CA -0.057 53.025 53.050 0.053 0.000 0.942 39 N CB 2.025 40.482 38.487 -0.051 0.000 1.136 39 N HN 0.807 nan 8.380 nan 0.000 0.481 40 F N 0.728 120.747 119.950 0.115 0.000 2.664 40 F HA 0.799 5.326 4.527 -0.000 0.000 0.329 40 F C -1.261 174.601 175.800 0.102 0.000 1.090 40 F CA -1.164 56.914 58.000 0.130 0.000 0.978 40 F CB 1.001 40.109 39.000 0.180 0.000 1.378 40 F HN 0.187 nan 8.300 nan 0.000 0.495 41 I N 1.525 122.200 120.570 0.175 0.000 2.644 41 I HA 0.547 4.717 4.170 -0.000 0.000 0.291 41 I C -1.370 174.901 176.117 0.258 0.000 1.180 41 I CA -0.712 60.617 61.300 0.047 0.000 1.040 41 I CB 2.244 40.224 38.000 -0.032 0.000 1.255 41 I HN 0.611 nan 8.210 nan 0.000 0.422 42 V N 5.636 125.682 119.914 0.220 0.000 2.546 42 V HA 0.556 4.676 4.120 -0.000 0.000 0.284 42 V C -0.635 175.537 176.094 0.129 0.000 1.050 42 V CA -0.238 62.184 62.300 0.202 0.000 0.981 42 V CB 1.469 33.396 31.823 0.174 0.000 0.990 42 V HN 0.803 nan 8.190 nan 0.000 0.474 43 D N 2.615 123.119 120.400 0.173 0.000 2.804 43 D HA 0.492 5.132 4.640 -0.000 0.000 0.209 43 D C -0.035 176.386 176.300 0.202 0.000 1.314 43 D CA 0.256 54.330 54.000 0.123 0.000 0.894 43 D CB 1.144 41.923 40.800 -0.035 0.000 1.615 43 D HN 0.825 nan 8.370 nan 0.000 0.571 44 K N 1.867 122.347 120.400 0.133 0.000 3.071 44 K HA 0.074 4.394 4.320 -0.000 0.000 0.265 44 K C 1.232 177.888 176.600 0.093 0.000 1.060 44 K CA 1.708 58.064 56.287 0.115 0.000 0.767 44 K CB -2.745 29.844 32.500 0.147 0.000 1.241 44 K HN 2.078 nan 8.250 nan 0.000 0.486 45 G N -3.369 105.474 108.800 0.072 0.000 2.155 45 G HA2 0.243 4.203 3.960 -0.000 0.000 0.257 45 G HA3 0.243 4.203 3.960 -0.000 0.000 0.257 45 G C 0.485 175.398 174.900 0.022 0.000 0.983 45 G CA 1.399 46.522 45.100 0.038 0.000 0.676 45 G HN 2.511 nan 8.290 nan 0.000 0.528 46 A N -0.615 122.241 122.820 0.060 0.000 2.374 46 A HA 0.850 5.170 4.320 -0.000 0.000 0.317 46 A C -0.163 177.419 177.584 -0.004 0.000 1.094 46 A CA -0.762 51.262 52.037 -0.021 0.000 0.765 46 A CB 1.242 20.209 19.000 -0.056 0.000 1.268 46 A HN 0.676 nan 8.150 nan 0.000 0.438 47 I N 1.683 122.145 120.570 -0.180 0.000 2.321 47 I HA 0.307 4.477 4.170 -0.000 0.000 0.291 47 I C -1.253 174.765 176.117 -0.164 0.000 0.998 47 I CA -0.266 60.933 61.300 -0.169 0.000 1.227 47 I CB 0.790 38.444 38.000 -0.576 0.000 1.368 47 I HN 0.578 nan 8.210 nan 0.000 0.466 48 Y N 6.582 126.897 120.300 0.026 0.000 2.341 48 Y HA 0.625 5.175 4.550 -0.000 0.000 0.337 48 Y C 0.055 176.045 175.900 0.151 0.000 1.014 48 Y CA -0.522 57.619 58.100 0.068 0.000 1.111 48 Y CB 1.601 40.063 38.460 0.003 0.000 1.194 48 Y HN 0.347 nan 8.280 nan 0.000 0.462 49 I N 3.422 124.182 120.570 0.317 0.000 2.647 49 I HA 0.457 4.627 4.170 -0.000 0.000 0.295 49 I C -0.646 175.642 176.117 0.285 0.000 1.078 49 I CA -1.098 60.369 61.300 0.278 0.000 1.048 49 I CB 2.406 40.539 38.000 0.222 0.000 1.239 49 I HN 0.455 nan 8.210 nan 0.000 0.421 50 R N 3.147 123.742 120.500 0.157 0.000 2.294 50 R HA 0.549 4.889 4.340 -0.000 0.000 0.319 50 R C -0.958 175.301 176.300 -0.069 0.000 0.984 50 R CA -0.128 55.933 56.100 -0.065 0.000 0.861 50 R CB 1.613 31.790 30.300 -0.205 0.000 1.104 50 R HN 0.678 nan 8.270 nan 0.000 0.451 51 T N 2.360 116.870 114.554 -0.073 0.000 2.861 51 T HA 0.481 4.831 4.350 -0.000 0.000 0.287 51 T C 0.680 175.362 174.700 -0.030 0.000 1.003 51 T CA -0.092 61.978 62.100 -0.050 0.000 0.977 51 T CB 1.686 70.531 68.868 -0.039 0.000 0.996 51 T HN 0.706 nan 8.240 nan 0.000 0.448 52 A N 2.739 125.539 122.820 -0.033 0.000 1.874 52 A HA 0.082 4.402 4.320 -0.000 0.000 0.214 52 A C 1.634 179.204 177.584 -0.024 0.000 1.189 52 A CA 1.284 53.318 52.037 -0.004 0.000 0.615 52 A CB -0.641 18.355 19.000 -0.007 0.000 0.830 52 A HN 1.004 nan 8.150 nan 0.000 0.443 53 E N 0.521 120.686 120.200 -0.059 0.000 2.705 53 E HA 0.343 4.693 4.350 -0.000 0.000 0.272 53 E C 1.144 177.703 176.600 -0.070 0.000 1.528 53 E CA 0.226 56.583 56.400 -0.073 0.000 1.750 53 E CB -1.106 28.526 29.700 -0.114 0.000 1.439 53 E HN 0.582 nan 8.360 nan 0.000 0.449 54 G N 0.652 109.427 108.800 -0.042 0.000 2.402 54 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.216 54 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.216 54 G C 1.726 176.610 174.900 -0.027 0.000 1.162 54 G CA 0.767 45.850 45.100 -0.028 0.000 0.777 54 G HN 0.752 nan 8.290 nan 0.000 0.539 55 N N 0.935 119.619 118.700 -0.027 0.000 2.120 55 N HA -0.111 4.629 4.740 -0.000 0.000 0.188 55 N C 2.086 177.579 175.510 -0.029 0.000 1.024 55 N CA 1.987 55.022 53.050 -0.024 0.000 0.852 55 N CB -0.500 37.974 38.487 -0.022 0.000 1.003 55 N HN 0.577 nan 8.380 nan 0.000 0.424 56 K N -0.481 119.896 120.400 -0.039 0.000 2.002 56 K HA -0.014 4.306 4.320 -0.000 0.000 0.209 56 K C 2.038 178.608 176.600 -0.049 0.000 1.048 56 K CA 1.360 57.620 56.287 -0.045 0.000 0.930 56 K CB -0.353 32.112 32.500 -0.059 0.000 0.714 56 K HN 0.264 nan 8.250 nan 0.000 0.438 57 L N 0.648 121.834 121.223 -0.063 0.000 2.083 57 L HA -0.089 4.251 4.340 -0.000 0.000 0.209 57 L C 2.432 179.279 176.870 -0.038 0.000 1.083 57 L CA 2.226 57.030 54.840 -0.061 0.000 0.752 57 L CB -0.627 41.382 42.059 -0.082 0.000 0.899 57 L HN 0.317 nan 8.230 nan 0.000 0.433 58 F N -2.348 117.582 119.950 -0.033 0.000 2.811 58 F HA 0.325 4.852 4.527 -0.000 0.000 0.301 58 F C 1.395 177.179 175.800 -0.028 0.000 1.151 58 F CA 0.405 58.385 58.000 -0.033 0.000 1.412 58 F CB -0.811 38.178 39.000 -0.019 0.000 1.113 58 F HN 0.202 nan 8.300 nan 0.000 0.579 62 L N 0.921 122.123 121.223 -0.036 0.000 2.439 62 L HA 0.223 4.563 4.340 -0.000 0.000 0.269 62 L C 0.626 177.462 176.870 -0.057 0.000 1.179 62 L CA -0.156 54.667 54.840 -0.029 0.000 0.828 62 L CB 0.397 42.444 42.059 -0.019 0.000 1.106 62 L HN 0.050 nan 8.230 nan 0.000 0.467 63 N N 1.184 119.878 118.700 -0.009 0.000 2.479 63 N HA -0.006 4.734 4.740 -0.000 0.000 0.257 63 N C 0.978 176.488 175.510 -0.001 0.000 1.232 63 N CA -0.117 52.953 53.050 0.033 0.000 0.920 63 N CB 0.528 39.047 38.487 0.053 0.000 1.105 63 N HN 0.505 nan 8.380 nan 0.000 0.444 64 H N -0.170 118.910 119.070 0.016 0.000 2.423 64 H HA -0.036 4.520 4.556 -0.000 0.000 0.297 64 H C -0.427 174.907 175.328 0.010 0.000 1.075 64 H CA 0.788 56.845 56.048 0.014 0.000 1.342 64 H CB 0.326 30.093 29.762 0.008 0.000 1.395 64 H HN 0.486 nan 8.280 nan 0.000 0.530 65 D N 1.840 122.314 120.400 0.125 0.000 2.348 65 D HA 0.151 4.791 4.640 -0.000 0.000 0.253 65 D C 0.354 176.676 176.300 0.036 0.000 1.161 65 D CA 0.058 54.097 54.000 0.064 0.000 0.876 65 D CB 1.683 42.512 40.800 0.048 0.000 1.160 65 D HN 0.056 nan 8.370 nan 0.000 0.459 66 V N -0.237 119.691 119.914 0.024 0.000 3.074 66 V HA 0.622 4.742 4.120 -0.000 0.000 0.314 66 V C -0.533 175.563 176.094 0.003 0.000 1.117 66 V CA -1.094 61.209 62.300 0.004 0.000 1.014 66 V CB 1.853 33.679 31.823 0.004 0.000 1.057 66 V HN 0.312 nan 8.190 nan 0.000 0.438 67 L N 2.556 123.766 121.223 -0.022 0.000 2.309 67 L HA 0.602 4.942 4.340 -0.000 0.000 0.282 67 L C -0.929 175.933 176.870 -0.012 0.000 1.036 67 L CA -0.245 54.585 54.840 -0.015 0.000 0.806 67 L CB 1.640 43.671 42.059 -0.048 0.000 1.220 67 L HN 0.784 nan 8.230 nan 0.000 0.429 68 F N 3.443 123.318 119.950 -0.125 0.000 2.467 68 F HA 0.496 5.023 4.527 -0.000 0.000 0.336 68 F C -0.239 175.476 175.800 -0.142 0.000 1.123 68 F CA -0.228 57.671 58.000 -0.168 0.000 0.964 68 F CB 1.393 40.278 39.000 -0.193 0.000 1.136 68 F HN 0.408 nan 8.300 nan 0.000 0.447 69 E N 4.242 123.911 120.200 -0.885 0.000 2.312 69 E HA 0.794 5.144 4.350 -0.000 0.000 0.267 69 E C -1.916 174.261 176.600 -0.705 0.000 0.894 69 E CA -0.973 55.098 56.400 -0.550 0.000 0.773 69 E CB 2.197 31.711 29.700 -0.310 0.000 1.241 69 E HN 0.866 nan 8.360 nan 0.000 0.432 70 A N 2.623 125.295 122.820 -0.247 0.000 2.574 70 A HA 0.668 4.988 4.320 -0.000 0.000 0.297 70 A C -1.718 175.821 177.584 -0.075 0.000 1.062 70 A CA -0.558 51.439 52.037 -0.067 0.000 0.686 70 A CB 1.419 20.565 19.000 0.244 0.000 1.285 70 A HN 0.713 nan 8.150 nan 0.000 0.403 71 D N -0.203 119.985 120.400 -0.352 0.000 2.639 71 D HA 0.681 5.321 4.640 -0.000 0.000 0.271 71 D C -0.772 174.982 176.300 -0.909 0.000 1.254 71 D CA -0.381 53.157 54.000 -0.770 0.000 0.810 71 D CB 1.111 41.683 40.800 -0.380 0.000 1.351 71 D HN 0.617 nan 8.370 nan 0.000 0.427 72 E N -0.359 119.187 120.200 -1.090 0.000 2.375 72 E HA 0.537 4.887 4.350 -0.000 0.000 0.280 72 E C -1.947 174.396 176.600 -0.428 0.000 0.972 72 E CA -0.997 54.996 56.400 -0.678 0.000 0.782 72 E CB 2.344 31.657 29.700 -0.645 0.000 1.229 72 E HN 0.334 nan 8.360 nan 0.000 0.439 73 V N 3.859 123.650 119.914 -0.204 0.000 2.380 73 V HA 0.489 4.609 4.120 -0.000 0.000 0.286 73 V C -0.590 175.483 176.094 -0.035 0.000 1.015 73 V CA -0.563 61.679 62.300 -0.096 0.000 0.834 73 V CB 1.417 33.189 31.823 -0.085 0.000 1.009 73 V HN 0.526 nan 8.190 nan 0.000 0.428 74 K N 3.055 123.466 120.400 0.018 0.000 2.535 74 K HA 0.431 4.751 4.320 -0.000 0.000 0.251 74 K C -1.185 175.455 176.600 0.066 0.000 0.942 74 K CA -0.553 55.762 56.287 0.046 0.000 0.798 74 K CB 1.590 34.134 32.500 0.074 0.000 1.267 74 K HN 0.607 nan 8.250 nan 0.000 0.434 75 D N 2.969 123.399 120.400 0.050 0.000 2.705 75 D HA -0.157 4.483 4.640 -0.000 0.000 0.240 75 D C 0.587 176.919 176.300 0.054 0.000 1.137 75 D CA 1.689 55.719 54.000 0.050 0.000 0.677 75 D CB -1.397 39.438 40.800 0.058 0.000 1.049 75 D HN 1.083 nan 8.370 nan 0.000 0.427 76 G N -0.725 108.102 108.800 0.045 0.000 2.244 76 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.274 76 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.274 76 G C 0.359 175.301 174.900 0.071 0.000 1.002 76 G CA 1.258 46.387 45.100 0.048 0.000 0.740 76 G HN 0.539 nan 8.290 nan 0.000 0.516 77 K N -0.284 120.170 120.400 0.091 0.000 2.422 77 K HA 0.818 5.138 4.320 -0.000 0.000 0.251 77 K C -0.291 176.401 176.600 0.152 0.000 0.933 77 K CA 0.211 56.580 56.287 0.137 0.000 0.798 77 K CB 1.939 34.529 32.500 0.150 0.000 1.238 77 K HN 0.758 nan 8.250 nan 0.000 0.428 78 A N 3.399 126.346 122.820 0.212 0.000 2.414 78 A HA 0.844 5.164 4.320 -0.000 0.000 0.306 78 A C -1.709 176.113 177.584 0.397 0.000 1.054 78 A CA -0.784 51.358 52.037 0.175 0.000 0.724 78 A CB 0.868 19.920 19.000 0.087 0.000 1.267 78 A HN 0.693 nan 8.150 nan 0.000 0.418 79 W N 0.787 122.220 121.300 0.221 0.000 3.083 79 W HA 0.767 5.427 4.660 -0.000 0.000 0.333 79 W C -0.877 175.765 176.519 0.206 0.000 1.217 79 W CA -0.445 57.048 57.345 0.246 0.000 1.170 79 W CB 1.256 30.797 29.460 0.134 0.000 1.437 79 W HN 1.224 nan 8.180 nan 0.000 0.557 80 S N 0.679 116.731 115.700 0.586 0.000 2.540 80 S HA 0.742 5.212 4.470 -0.000 0.000 0.275 80 S C -1.819 173.054 174.600 0.455 0.000 1.123 80 S CA -0.677 57.750 58.200 0.379 0.000 0.907 80 S CB 1.978 65.296 63.200 0.197 0.000 1.081 80 S HN 0.520 nan 8.310 nan 0.000 0.476 81 V N 2.510 122.662 119.914 0.397 0.000 2.577 81 V HA 0.592 4.712 4.120 -0.000 0.000 0.303 81 V C -0.853 175.342 176.094 0.168 0.000 1.042 81 V CA -0.633 61.836 62.300 0.282 0.000 0.872 81 V CB 1.786 33.797 31.823 0.314 0.000 0.998 81 V HN 0.870 nan 8.190 nan 0.000 0.423 82 V N 5.654 125.639 119.914 0.119 0.000 2.409 82 V HA 0.519 4.639 4.120 -0.000 0.000 0.291 82 V C -0.257 175.889 176.094 0.087 0.000 1.020 82 V CA -0.531 61.813 62.300 0.073 0.000 0.848 82 V CB 1.957 33.806 31.823 0.044 0.000 0.990 82 V HN 0.616 nan 8.190 nan 0.000 0.430 83 V N 5.971 125.956 119.914 0.119 0.000 2.513 83 V HA 0.529 4.649 4.120 -0.000 0.000 0.299 83 V C 0.074 176.209 176.094 0.068 0.000 1.035 83 V CA -0.842 61.516 62.300 0.097 0.000 0.889 83 V CB 1.989 33.879 31.823 0.112 0.000 0.988 83 V HN 0.786 nan 8.190 nan 0.000 0.440 84 R N 2.995 123.516 120.500 0.035 0.000 2.229 84 R HA 0.787 5.127 4.340 -0.000 0.000 0.332 84 R C -0.373 175.935 176.300 0.012 0.000 0.989 84 R CA -0.121 55.992 56.100 0.022 0.000 0.842 84 R CB 1.638 31.948 30.300 0.015 0.000 1.119 84 R HN 0.864 nan 8.270 nan 0.000 0.456 85 A N 1.787 124.613 122.820 0.011 0.000 2.532 85 A HA 0.644 4.964 4.320 -0.000 0.000 0.290 85 A C -0.767 176.822 177.584 0.007 0.000 1.143 85 A CA -0.673 51.360 52.037 -0.006 0.000 0.728 85 A CB 2.062 21.042 19.000 -0.034 0.000 1.317 85 A HN 0.462 nan 8.150 nan 0.000 0.414 86 T N 1.569 116.126 114.554 0.004 0.000 2.758 86 T HA 0.606 4.956 4.350 -0.000 0.000 0.285 86 T C 0.160 174.873 174.700 0.023 0.000 0.981 86 T CA 0.271 62.391 62.100 0.034 0.000 0.965 86 T CB 1.075 69.965 68.868 0.036 0.000 0.927 86 T HN 1.145 nan 8.240 nan 0.000 0.448 87 A N 3.954 126.800 122.820 0.043 0.000 2.327 87 A HA 0.700 5.020 4.320 -0.000 0.000 0.283 87 A C 0.057 177.673 177.584 0.053 0.000 1.127 87 A CA -0.697 51.355 52.037 0.025 0.000 0.810 87 A CB 0.398 19.414 19.000 0.027 0.000 1.066 87 A HN 0.895 nan 8.150 nan 0.000 0.492 88 E N 2.007 122.226 120.200 0.031 0.000 2.321 88 E HA 0.486 4.836 4.350 -0.000 0.000 0.278 88 E C -1.328 175.300 176.600 0.046 0.000 0.902 88 E CA -0.932 55.501 56.400 0.055 0.000 0.758 88 E CB 1.045 30.779 29.700 0.057 0.000 1.213 88 E HN 0.329 nan 8.360 nan 0.000 0.426 89 I N 2.310 122.915 120.570 0.059 0.000 2.496 89 I HA 0.092 4.262 4.170 -0.000 0.000 0.285 89 I C 0.307 176.480 176.117 0.094 0.000 1.080 89 I CA -0.846 60.498 61.300 0.074 0.000 1.404 89 I CB 0.980 39.014 38.000 0.057 0.000 1.403 89 I HN 0.472 nan 8.210 nan 0.000 0.539 90 V N 8.549 128.547 119.914 0.141 0.000 2.415 90 V HA 0.188 4.308 4.120 -0.000 0.000 0.267 90 V C 1.464 177.641 176.094 0.139 0.000 1.042 90 V CA -0.086 62.312 62.300 0.164 0.000 1.000 90 V CB 0.176 32.154 31.823 0.259 0.000 1.015 90 V HN 0.714 nan 8.190 nan 0.000 0.478 91 R N 2.664 123.224 120.500 0.101 0.000 2.121 91 R HA 0.188 4.528 4.340 -0.000 0.000 0.206 91 R C 0.458 176.801 176.300 0.071 0.000 1.094 91 R CA -0.065 56.080 56.100 0.075 0.000 1.055 91 R CB 0.202 30.535 30.300 0.056 0.000 0.964 91 R HN 0.502 nan 8.270 nan 0.000 0.473 92 K N 2.174 122.617 120.400 0.071 0.000 2.524 92 K HA -0.077 4.242 4.320 -0.000 0.000 0.279 92 K C 1.075 177.718 176.600 0.072 0.000 0.993 92 K CA -0.046 56.278 56.287 0.062 0.000 1.030 92 K CB 0.782 33.316 32.500 0.057 0.000 0.891 92 K HN 0.099 nan 8.250 nan 0.000 0.488 93 L N 3.109 124.365 121.223 0.056 0.000 2.131 93 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 93 L C 1.720 178.630 176.870 0.067 0.000 1.092 93 L CA 2.035 56.910 54.840 0.057 0.000 0.759 93 L CB -0.211 41.871 42.059 0.038 0.000 0.903 93 L HN 0.787 nan 8.230 nan 0.000 0.435 94 D N -1.322 119.113 120.400 0.058 0.000 2.117 94 D HA -0.261 4.379 4.640 -0.000 0.000 0.198 94 D C 1.770 178.125 176.300 0.091 0.000 0.982 94 D CA 1.319 55.353 54.000 0.057 0.000 0.828 94 D CB -0.342 40.476 40.800 0.029 0.000 0.967 94 D HN 0.410 nan 8.370 nan 0.000 0.464 95 E N 0.163 120.424 120.200 0.102 0.000 2.110 95 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 95 E C 2.282 178.979 176.600 0.163 0.000 0.988 95 E CA 0.808 57.301 56.400 0.155 0.000 0.804 95 E CB -0.147 29.644 29.700 0.151 0.000 0.745 95 E HN 0.451 nan 8.360 nan 0.000 0.458 96 I N 1.081 121.742 120.570 0.151 0.000 2.202 96 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 96 I C 2.603 178.803 176.117 0.138 0.000 1.091 96 I CA 0.840 62.254 61.300 0.190 0.000 1.368 96 I CB -0.358 37.770 38.000 0.212 0.000 1.058 96 I HN 0.077 nan 8.210 nan 0.000 0.410 97 A N 0.490 123.383 122.820 0.121 0.000 1.892 97 A HA -0.321 3.999 4.320 -0.000 0.000 0.218 97 A C 2.328 179.959 177.584 0.079 0.000 1.188 97 A CA 2.000 54.098 52.037 0.101 0.000 0.631 97 A CB -1.209 17.844 19.000 0.089 0.000 0.822 97 A HN 0.533 nan 8.150 nan 0.000 0.447 98 Y N 0.707 120.973 120.300 -0.057 0.000 2.128 98 Y HA -0.137 4.413 4.550 -0.000 0.000 0.284 98 Y C 2.671 178.431 175.900 -0.233 0.000 1.154 98 Y CA 1.253 59.282 58.100 -0.119 0.000 1.149 98 Y CB -0.827 37.568 38.460 -0.110 0.000 0.976 98 Y HN 0.308 nan 8.280 nan 0.000 0.505 99 A N 0.045 122.579 122.820 -0.476 0.000 1.978 99 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 99 A C 1.899 179.073 177.584 -0.683 0.000 1.170 99 A CA 1.934 53.417 52.037 -0.923 0.000 0.636 99 A CB -0.807 17.333 19.000 -1.434 0.000 0.810 99 A HN 0.560 nan 8.150 nan 0.000 0.448 100 D N -0.309 119.949 120.400 -0.236 0.000 2.263 100 D HA -0.117 4.523 4.640 -0.000 0.000 0.208 100 D C 2.216 178.466 176.300 -0.084 0.000 0.971 100 D CA 1.793 55.804 54.000 0.019 0.000 0.867 100 D CB -0.513 40.378 40.800 0.152 0.000 0.929 100 D HN 0.680 nan 8.370 nan 0.000 0.492 101 T N -1.209 113.229 114.554 -0.194 0.000 2.867 101 T HA -0.064 4.286 4.350 -0.000 0.000 0.268 101 T C 1.308 175.878 174.700 -0.217 0.000 1.057 101 T CA 0.205 62.197 62.100 -0.180 0.000 1.136 101 T CB -0.370 68.386 68.868 -0.187 0.000 0.874 101 T HN 0.030 nan 8.240 nan 0.000 0.466 102 L N 2.124 123.145 121.223 -0.337 0.000 2.453 102 L HA 0.439 4.778 4.340 -0.000 0.000 0.272 102 L C 1.072 177.846 176.870 -0.160 0.000 1.182 102 L CA -0.129 54.534 54.840 -0.296 0.000 0.858 102 L CB -0.019 41.785 42.059 -0.426 0.000 1.120 102 L HN 0.386 nan 8.230 nan 0.000 0.474 103 E N 4.867 124.995 120.200 -0.119 0.000 1.791 103 E HA 0.309 4.659 4.350 -0.000 0.000 0.263 103 E C -0.730 175.832 176.600 -0.064 0.000 1.213 103 E CA -0.339 56.017 56.400 -0.074 0.000 0.991 103 E CB 0.221 29.884 29.700 -0.062 0.000 1.068 103 E HN 0.387 nan 8.360 nan 0.000 0.417 104 L N 1.818 123.017 121.223 -0.040 0.000 2.318 104 L HA 0.606 4.946 4.340 -0.000 0.000 0.277 104 L C 0.235 177.098 176.870 -0.012 0.000 1.008 104 L CA -0.703 54.132 54.840 -0.009 0.000 0.846 104 L CB 1.519 43.613 42.059 0.059 0.000 1.220 104 L HN 0.304 nan 8.230 nan 0.000 0.423 105 K N 6.719 127.115 120.400 -0.006 0.000 2.423 105 K HA 0.641 4.961 4.320 -0.000 0.000 0.234 105 K C -2.759 173.865 176.600 0.039 0.000 1.051 105 K CA -1.398 54.897 56.287 0.013 0.000 1.021 105 K CB -0.200 32.319 32.500 0.031 0.000 1.474 105 K HN 0.536 nan 8.250 nan 0.000 0.474 106 P HA 0.132 nan 4.420 nan 0.000 0.272 106 P C 0.232 177.618 177.300 0.144 0.000 1.230 106 P CA -0.519 62.579 63.100 -0.003 0.000 0.788 106 P CB 0.655 32.325 31.700 -0.050 0.000 0.949 107 W N 0.849 122.156 121.300 0.012 0.000 2.342 107 W HA -0.009 4.651 4.660 -0.000 0.000 0.297 107 W C 0.932 177.448 176.519 -0.004 0.000 1.213 107 W CA 0.755 58.104 57.345 0.007 0.000 1.251 107 W CB -0.870 28.600 29.460 0.017 0.000 1.136 107 W HN 0.188 nan 8.180 nan 0.000 0.526 108 I N 1.827 122.525 120.570 0.214 0.000 2.521 108 I HA 0.142 4.312 4.170 -0.000 0.000 0.277 108 I C -2.028 174.119 176.117 0.051 0.000 1.054 108 I CA -1.660 59.706 61.300 0.111 0.000 1.117 108 I CB 1.695 39.758 38.000 0.103 0.000 1.217 108 I HN -0.439 nan 8.210 nan 0.000 0.469 109 P HA 0.318 nan 4.420 nan 0.000 0.282 109 P C -0.361 176.942 177.300 0.005 0.000 1.249 109 P CA -0.055 63.030 63.100 -0.024 0.000 0.806 109 P CB 1.404 33.075 31.700 -0.047 0.000 0.984 110 T N -0.896 113.669 114.554 0.019 0.000 2.949 110 T HA 0.324 4.674 4.350 -0.000 0.000 0.287 110 T C 0.958 175.748 174.700 0.151 0.000 1.034 110 T CA -0.756 61.386 62.100 0.072 0.000 1.018 110 T CB 0.971 69.882 68.868 0.071 0.000 1.135 110 T HN 0.099 nan 8.240 nan 0.000 0.532 111 L N 0.685 121.981 121.223 0.123 0.000 2.068 111 L HA 0.294 4.634 4.340 -0.000 0.000 0.204 111 L C 1.535 178.483 176.870 0.130 0.000 1.076 111 L CA 1.830 56.747 54.840 0.129 0.000 0.753 111 L CB -0.963 41.132 42.059 0.060 0.000 0.910 111 L HN 0.965 nan 8.230 nan 0.000 0.439 112 K N -0.677 119.757 120.400 0.056 0.000 2.183 112 K HA 0.584 4.904 4.320 -0.000 0.000 0.274 112 K C -1.054 175.554 176.600 0.012 0.000 1.009 112 K CA -0.086 56.158 56.287 -0.072 0.000 0.888 112 K CB 0.171 32.634 32.500 -0.062 0.000 1.078 112 K HN 0.393 nan 8.250 nan 0.000 0.459 113 Y N -1.731 118.518 120.300 -0.085 0.000 2.725 113 Y HA 0.698 5.248 4.550 -0.000 0.000 0.333 113 Y C -0.873 174.926 175.900 -0.169 0.000 1.242 113 Y CA -1.672 56.344 58.100 -0.140 0.000 1.059 113 Y CB 1.100 39.441 38.460 -0.198 0.000 1.306 113 Y HN 0.547 nan 8.280 nan 0.000 0.454 114 N N -0.683 118.043 118.700 0.043 0.000 2.284 114 N HA 0.475 5.215 4.740 -0.000 0.000 0.289 114 N C -2.234 173.228 175.510 -0.079 0.000 1.179 114 N CA -0.820 52.222 53.050 -0.014 0.000 0.774 114 N CB 1.720 40.215 38.487 0.013 0.000 1.548 114 N HN 0.563 nan 8.380 nan 0.000 0.473 115 Y N 0.002 120.417 120.300 0.192 0.000 2.323 115 Y HA 0.524 5.074 4.550 -0.000 0.000 0.331 115 Y C -0.096 175.875 175.900 0.119 0.000 1.092 115 Y CA -0.689 57.517 58.100 0.177 0.000 1.150 115 Y CB 1.113 39.710 38.460 0.230 0.000 1.200 115 Y HN 0.106 nan 8.280 nan 0.000 0.472 116 V N 4.365 124.431 119.914 0.254 0.000 2.417 116 V HA 0.473 4.593 4.120 -0.000 0.000 0.291 116 V C -0.357 175.758 176.094 0.035 0.000 1.024 116 V CA -1.130 61.245 62.300 0.126 0.000 0.861 116 V CB 1.563 33.448 31.823 0.103 0.000 0.985 116 V HN 0.679 nan 8.190 nan 0.000 0.436 117 R N 5.003 125.448 120.500 -0.092 0.000 2.255 117 R HA 0.627 4.967 4.340 -0.000 0.000 0.326 117 R C -1.174 174.992 176.300 -0.223 0.000 0.986 117 R CA -0.436 55.446 56.100 -0.362 0.000 0.847 117 R CB 0.886 30.904 30.300 -0.470 0.000 1.111 117 R HN 0.722 nan 8.270 nan 0.000 0.452 118 I N 5.498 125.917 120.570 -0.252 0.000 2.328 118 I HA 0.203 4.373 4.170 -0.000 0.000 0.287 118 I C -0.621 175.380 176.117 -0.194 0.000 1.012 118 I CA -0.913 60.282 61.300 -0.175 0.000 1.195 118 I CB 1.890 39.780 38.000 -0.183 0.000 1.350 118 I HN 0.387 nan 8.210 nan 0.000 0.464 119 V N 9.312 129.151 119.914 -0.124 0.000 2.318 119 V HA 0.261 4.381 4.120 -0.000 0.000 0.271 119 V C -2.112 173.941 176.094 -0.069 0.000 1.030 119 V CA -1.793 60.449 62.300 -0.096 0.000 0.844 119 V CB 0.934 32.719 31.823 -0.065 0.000 1.015 119 V HN 0.541 nan 8.190 nan 0.000 0.460 120 P HA 0.195 nan 4.420 nan 0.000 0.268 120 P C 0.190 177.475 177.300 -0.026 0.000 1.205 120 P CA 0.103 63.175 63.100 -0.047 0.000 0.771 120 P CB 0.775 32.446 31.700 -0.049 0.000 0.858 121 N N 1.219 119.911 118.700 -0.014 0.000 2.591 121 N HA 0.018 4.758 4.740 -0.000 0.000 0.200 121 N C 0.019 175.527 175.510 -0.003 0.000 1.040 121 N CA 0.574 53.620 53.050 -0.008 0.000 0.911 121 N CB 0.412 38.897 38.487 -0.003 0.000 1.259 121 N HN 0.512 nan 8.380 nan 0.000 0.438 122 E N 0.697 120.898 120.200 0.002 0.000 2.224 122 E HA 0.455 4.804 4.350 -0.000 0.000 0.265 122 E C -1.286 175.322 176.600 0.013 0.000 0.878 122 E CA -0.356 56.048 56.400 0.006 0.000 0.759 122 E CB 1.485 31.190 29.700 0.009 0.000 1.164 122 E HN 0.021 nan 8.360 nan 0.000 0.414 123 I N 3.181 123.759 120.570 0.013 0.000 2.404 123 I HA 0.356 4.526 4.170 -0.000 0.000 0.293 123 I C -0.569 175.565 176.117 0.027 0.000 0.992 123 I CA -0.704 60.611 61.300 0.024 0.000 1.149 123 I CB 2.208 40.217 38.000 0.014 0.000 1.315 123 I HN 0.421 nan 8.210 nan 0.000 0.446 124 T N 4.321 118.902 114.554 0.044 0.000 2.930 124 T HA 0.515 4.865 4.350 -0.000 0.000 0.313 124 T C 0.005 174.747 174.700 0.070 0.000 1.019 124 T CA -0.630 61.497 62.100 0.046 0.000 1.004 124 T CB 1.468 70.364 68.868 0.046 0.000 0.987 124 T HN 0.831 nan 8.240 nan 0.000 0.456 125 G N 2.367 111.200 108.800 0.055 0.000 2.432 125 G HA2 0.825 4.785 3.960 -0.000 0.000 0.331 125 G HA3 0.825 4.785 3.960 -0.000 0.000 0.331 125 G C -0.976 173.952 174.900 0.046 0.000 1.170 125 G CA -0.771 44.376 45.100 0.077 0.000 0.943 125 G HN 0.570 nan 8.290 nan 0.000 0.483 126 R N -0.224 120.325 120.500 0.082 0.000 2.643 126 R HA 0.399 4.739 4.340 -0.000 0.000 0.269 126 R C -1.444 174.805 176.300 -0.085 0.000 1.037 126 R CA -0.752 55.291 56.100 -0.095 0.000 0.894 126 R CB 2.996 33.209 30.300 -0.145 0.000 1.238 126 R HN 0.616 nan 8.270 nan 0.000 0.459 127 E N 2.462 122.458 120.200 -0.339 0.000 2.248 127 E HA 0.444 4.794 4.350 -0.000 0.000 0.267 127 E C -1.530 174.808 176.600 -0.437 0.000 0.877 127 E CA -0.566 55.753 56.400 -0.134 0.000 0.759 127 E CB 1.240 30.935 29.700 -0.008 0.000 1.182 127 E HN 0.281 nan 8.360 nan 0.000 0.418 128 F N 1.297 121.309 119.950 0.104 0.000 2.529 128 F HA 0.325 4.852 4.527 -0.000 0.000 0.320 128 F C 0.063 175.899 175.800 0.059 0.000 1.118 128 F CA -0.747 57.292 58.000 0.065 0.000 0.915 128 F CB 2.314 41.343 39.000 0.049 0.000 1.161 128 F HN 0.170 nan 8.300 nan 0.000 0.445 129 T N 5.045 119.713 114.554 0.189 0.000 2.728 129 T HA 0.547 4.897 4.350 -0.000 0.000 0.296 129 T C 0.251 175.023 174.700 0.121 0.000 0.940 129 T CA -0.462 61.713 62.100 0.126 0.000 1.013 129 T CB 0.240 69.154 68.868 0.077 0.000 0.912 129 T HN 0.304 nan 8.240 nan 0.000 0.484 130 L N 1.660 122.942 121.223 0.099 0.000 2.472 130 L HA 0.780 5.120 4.340 -0.000 0.000 0.256 130 L C 1.174 178.073 176.870 0.048 0.000 1.111 130 L CA -0.929 53.951 54.840 0.066 0.000 0.800 130 L CB 0.688 42.776 42.059 0.047 0.000 1.286 130 L HN 0.783 nan 8.230 nan 0.000 0.479 131 G N -0.437 108.382 108.800 0.032 0.000 4.831 131 G HA2 0.466 4.426 3.960 -0.000 0.000 0.231 131 G HA3 0.466 4.426 3.960 -0.000 0.000 0.231 131 G C -0.512 174.398 174.900 0.017 0.000 1.006 131 G CA -0.183 44.932 45.100 0.026 0.000 0.792 131 G HN 0.730 nan 8.290 nan 0.000 0.546 132 E N -1.084 119.125 120.200 0.014 0.000 9.237 132 E HA 0.138 4.488 4.350 -0.000 0.000 0.412 132 E C 0.706 177.309 176.600 0.005 0.000 1.429 132 E CA 1.122 57.528 56.400 0.009 0.000 2.483 132 E CB -0.841 28.865 29.700 0.010 0.000 1.050 132 E HN 1.917 nan 8.360 nan 0.000 0.408 133 E N 0.000 120.202 120.200 0.003 0.000 2.725 133 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 133 E CA 0.000 56.400 56.400 0.000 0.000 0.976 133 E CB 0.000 29.701 29.700 0.001 0.000 0.812 133 E HN 0.000 nan 8.360 nan 0.000 0.440