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 1bcp_1_B DATA FIRST_RESID 3 DATA SEQUENCE PGIVIPPQEQ ITQHGSPYGR cANKTRALTV AELRGSGDLQ EYLRHVTRGW DATA SEQUENCE SIFALYDGTY LGGEYGGVIK DGTPGGAFDL KTTFcIMTTR NTGQPATDHY DATA SEQUENCE YSNVTATRLL SSTNSRLcAV FVRSGQPVIG AcTSPYDGKY WSMYSRLRKM DATA SEQUENCE LYLIYVAGIS VRVHVSKEEQ YYDYEDATFE TYALTGISIc NPGSSLc 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.301 177.300 0.001 0.000 1.155 3 P CA 0.000 63.103 63.100 0.006 0.000 0.800 3 P CB 0.000 31.706 31.700 0.010 0.000 0.726 4 G N 1.096 109.894 108.800 -0.003 0.000 2.368 4 G HA2 -0.103 3.860 3.960 0.005 0.000 0.290 4 G HA3 -0.103 3.860 3.960 0.005 0.000 0.290 4 G C -0.518 174.368 174.900 -0.024 0.000 1.098 4 G CA 0.035 45.131 45.100 -0.007 0.000 1.073 4 G HN 0.562 nan 8.290 nan 0.000 0.511 5 I N 0.046 120.597 120.570 -0.031 0.000 2.433 5 I HA 0.405 4.578 4.170 0.005 0.000 0.292 5 I C 0.767 176.854 176.117 -0.050 0.000 1.001 5 I CA -0.875 60.392 61.300 -0.055 0.000 1.119 5 I CB 2.100 40.076 38.000 -0.040 0.000 1.289 5 I HN 0.059 nan 8.210 nan 0.000 0.438 6 V N 7.485 127.355 119.914 -0.073 0.000 2.540 6 V HA 0.021 4.143 4.120 0.005 0.000 0.297 6 V C 0.217 176.317 176.094 0.010 0.000 1.024 6 V CA 0.361 62.648 62.300 -0.022 0.000 1.105 6 V CB 0.344 32.148 31.823 -0.032 0.000 0.938 6 V HN 0.396 nan 8.190 nan 0.000 0.482 7 I N 8.062 128.637 120.570 0.008 0.000 2.339 7 I HA 0.375 4.548 4.170 0.005 0.000 0.290 7 I C -2.053 174.006 176.117 -0.096 0.000 0.994 7 I CA -1.815 59.461 61.300 -0.041 0.000 1.191 7 I CB 1.850 39.818 38.000 -0.053 0.000 1.343 7 I HN 0.503 nan 8.210 nan 0.000 0.458 8 P HA 0.090 nan 4.420 nan 0.000 0.264 8 P C -2.513 174.565 177.300 -0.369 0.000 1.183 8 P CA -0.659 62.120 63.100 -0.535 0.000 0.763 8 P CB -0.172 31.222 31.700 -0.509 0.000 0.807 9 P HA 0.077 nan 4.420 nan 0.000 0.276 9 P C 0.973 178.123 177.300 -0.251 0.000 1.235 9 P CA -0.145 62.823 63.100 -0.220 0.000 0.772 9 P CB 0.469 32.083 31.700 -0.143 0.000 0.871 10 Q N 3.025 122.691 119.800 -0.223 0.000 2.274 10 Q HA -0.322 4.020 4.340 0.005 0.000 0.217 10 Q C 1.452 177.261 176.000 -0.318 0.000 1.008 10 Q CA 2.023 57.660 55.803 -0.277 0.000 0.925 10 Q CB 0.035 28.635 28.738 -0.230 0.000 0.957 10 Q HN 0.533 nan 8.270 nan 0.000 0.416 11 E N -0.667 119.392 120.200 -0.235 0.000 2.516 11 E HA -0.161 4.192 4.350 0.005 0.000 0.199 11 E C 1.199 177.688 176.600 -0.186 0.000 1.069 11 E CA 0.506 56.786 56.400 -0.200 0.000 0.876 11 E CB 0.064 29.689 29.700 -0.125 0.000 0.843 11 E HN 0.427 nan 8.360 nan 0.000 0.530 12 Q N 0.519 120.182 119.800 -0.228 0.000 2.311 12 Q HA 0.134 4.477 4.340 0.005 0.000 0.203 12 Q C 1.025 176.912 176.000 -0.188 0.000 0.954 12 Q CA -0.057 55.622 55.803 -0.208 0.000 0.885 12 Q CB -0.205 28.331 28.738 -0.337 0.000 0.963 12 Q HN 0.334 nan 8.270 nan 0.000 0.471 13 I N 1.614 122.031 120.570 -0.255 0.000 2.938 13 I HA -0.080 4.093 4.170 0.005 0.000 0.285 13 I C 0.068 176.091 176.117 -0.156 0.000 1.182 13 I CA 0.476 61.631 61.300 -0.242 0.000 1.388 13 I CB 0.819 38.563 38.000 -0.426 0.000 1.390 13 I HN 0.014 nan 8.210 nan 0.000 0.600 14 T N 4.054 118.566 114.554 -0.069 0.000 2.895 14 T HA 0.260 4.613 4.350 0.005 0.000 0.283 14 T C 0.553 175.248 174.700 -0.008 0.000 1.014 14 T CA -0.440 61.649 62.100 -0.018 0.000 1.037 14 T CB 1.432 70.320 68.868 0.033 0.000 1.006 14 T HN 0.688 nan 8.240 nan 0.000 0.468 15 Q N 0.451 120.236 119.800 -0.025 0.000 2.449 15 Q HA -0.142 4.201 4.340 0.005 0.000 0.214 15 Q C -0.446 175.241 176.000 -0.522 0.000 0.986 15 Q CA 1.412 57.113 55.803 -0.170 0.000 0.893 15 Q CB -0.471 28.202 28.738 -0.108 0.000 0.940 15 Q HN 0.828 nan 8.270 nan 0.000 0.477 16 H N -1.716 117.419 119.070 0.109 0.000 3.086 16 H HA 0.505 5.063 4.556 0.004 0.000 0.353 16 H C -0.496 174.900 175.328 0.112 0.000 1.134 16 H CA -0.412 55.704 56.048 0.114 0.000 1.248 16 H CB 1.640 31.446 29.762 0.075 0.000 1.878 16 H HN 0.265 nan 8.280 nan 0.000 0.527 17 G N 0.824 109.759 108.800 0.225 0.000 2.634 17 G HA2 0.410 4.372 3.960 0.005 0.000 0.255 17 G HA3 0.410 4.372 3.960 0.005 0.000 0.255 17 G C -0.522 174.412 174.900 0.057 0.000 1.205 17 G CA -0.483 44.697 45.100 0.132 0.000 0.884 17 G HN 0.489 nan 8.290 nan 0.000 0.549 18 S N 1.460 117.153 115.700 -0.011 0.000 2.537 18 S HA 0.625 5.098 4.470 0.005 0.000 0.301 18 S C -2.382 172.148 174.600 -0.116 0.000 1.092 18 S CA -0.892 57.289 58.200 -0.032 0.000 1.048 18 S CB 2.493 65.696 63.200 0.005 0.000 1.053 18 S HN 0.598 nan 8.310 nan 0.000 0.501 19 P HA 0.233 nan 4.420 nan 0.000 0.278 19 P C -0.691 176.484 177.300 -0.208 0.000 1.258 19 P CA -0.224 62.648 63.100 -0.380 0.000 0.811 19 P CB 0.080 31.374 31.700 -0.676 0.000 1.063 20 Y N -0.860 119.417 120.300 -0.038 0.000 4.656 20 Y HA -0.276 4.278 4.550 0.005 0.000 0.221 20 Y C 1.536 177.462 175.900 0.043 0.000 1.045 20 Y CA 1.188 59.294 58.100 0.009 0.000 1.926 20 Y CB -2.954 35.521 38.460 0.024 0.000 1.618 20 Y HN 0.768 nan 8.280 nan 0.000 0.615 21 G N -0.850 107.945 108.800 -0.008 0.000 2.179 21 G HA2 -0.381 3.582 3.960 0.005 0.000 0.260 21 G HA3 -0.381 3.582 3.960 0.005 0.000 0.260 21 G C 0.382 175.298 174.900 0.028 0.000 0.977 21 G CA 0.077 45.029 45.100 -0.247 0.000 0.641 21 G HN 0.444 nan 8.290 nan 0.000 0.533 22 R N 0.830 121.406 120.500 0.127 0.000 2.891 22 R HA 0.371 4.714 4.340 0.005 0.000 0.248 22 R C 0.548 176.896 176.300 0.080 0.000 1.439 22 R CA -0.171 56.013 56.100 0.139 0.000 1.288 22 R CB -1.131 29.265 30.300 0.160 0.000 1.212 22 R HN 0.335 nan 8.270 nan 0.000 0.605 23 c N 2.125 120.759 118.600 0.056 0.000 2.665 23 c HA 0.168 4.741 4.570 0.005 0.000 0.416 23 c C 1.447 175.564 174.090 0.046 0.000 1.305 23 c CA -0.272 56.081 56.329 0.040 0.000 1.903 23 c CB 0.018 42.556 42.510 0.047 0.000 2.704 23 c HN 0.781 nan 8.230 nan 0.000 0.629 24 A N 4.164 127.007 122.820 0.039 0.000 2.346 24 A HA 0.272 4.595 4.320 0.005 0.000 0.255 24 A C 0.428 178.019 177.584 0.011 0.000 1.113 24 A CA -0.193 51.860 52.037 0.027 0.000 0.798 24 A CB 0.112 19.128 19.000 0.027 0.000 1.073 24 A HN 0.927 nan 8.150 nan 0.000 0.502 25 N N 0.547 119.241 118.700 -0.010 0.000 2.454 25 N HA 0.132 4.875 4.740 0.005 0.000 0.254 25 N C 0.038 175.530 175.510 -0.029 0.000 1.228 25 N CA 0.552 53.581 53.050 -0.036 0.000 0.900 25 N CB 0.493 38.938 38.487 -0.070 0.000 1.089 25 N HN 0.618 nan 8.380 nan 0.000 0.449 26 K N -2.416 117.963 120.400 -0.035 0.000 3.446 26 K HA -0.176 4.147 4.320 0.005 0.000 0.312 26 K C -0.090 176.522 176.600 0.019 0.000 1.329 26 K CA 1.160 57.439 56.287 -0.013 0.000 0.935 26 K CB -1.839 30.654 32.500 -0.011 0.000 1.281 26 K HN 0.856 nan 8.250 nan 0.000 0.457 27 T N -1.731 112.833 114.554 0.018 0.000 2.864 27 T HA 0.708 5.061 4.350 0.005 0.000 0.299 27 T C -1.125 173.592 174.700 0.030 0.000 1.166 27 T CA -0.995 61.123 62.100 0.031 0.000 1.007 27 T CB 2.928 71.814 68.868 0.030 0.000 1.219 27 T HN 0.310 nan 8.240 nan 0.000 0.506 28 R N 1.032 121.553 120.500 0.035 0.000 2.680 28 R HA 0.690 5.033 4.340 0.005 0.000 0.269 28 R C -0.783 175.550 176.300 0.054 0.000 1.026 28 R CA -0.537 55.586 56.100 0.039 0.000 0.889 28 R CB 1.595 31.903 30.300 0.013 0.000 1.241 28 R HN 1.080 nan 8.270 nan 0.000 0.463 29 A N 2.797 125.673 122.820 0.094 0.000 2.561 29 A HA 0.187 4.510 4.320 0.005 0.000 0.234 29 A C -0.125 177.536 177.584 0.127 0.000 1.055 29 A CA -0.228 51.892 52.037 0.139 0.000 0.756 29 A CB 0.042 19.209 19.000 0.279 0.000 0.986 29 A HN 0.552 nan 8.150 nan 0.000 0.505 30 L N 2.443 123.747 121.223 0.136 0.000 2.395 30 L HA 0.492 4.835 4.340 0.005 0.000 0.269 30 L C 0.935 177.897 176.870 0.153 0.000 1.133 30 L CA 0.624 55.519 54.840 0.092 0.000 0.812 30 L CB 1.077 43.167 42.059 0.051 0.000 1.125 30 L HN 0.876 nan 8.230 nan 0.000 0.452 31 T N 1.224 115.846 114.554 0.113 0.000 2.912 31 T HA 0.360 4.713 4.350 0.005 0.000 0.280 31 T C 1.286 176.055 174.700 0.114 0.000 0.989 31 T CA -0.662 61.542 62.100 0.173 0.000 0.995 31 T CB 1.091 70.048 68.868 0.148 0.000 1.077 31 T HN 0.333 nan 8.240 nan 0.000 0.531 32 V N 1.007 120.996 119.914 0.126 0.000 2.307 32 V HA -0.109 4.014 4.120 0.005 0.000 0.245 32 V C 2.943 179.067 176.094 0.052 0.000 1.045 32 V CA 2.352 64.704 62.300 0.087 0.000 1.024 32 V CB -1.360 30.518 31.823 0.091 0.000 0.651 32 V HN 1.082 nan 8.190 nan 0.000 0.449 33 A N -0.849 122.005 122.820 0.057 0.000 2.070 33 A HA -0.221 4.102 4.320 0.005 0.000 0.220 33 A C 2.107 179.695 177.584 0.008 0.000 1.159 33 A CA 1.837 53.894 52.037 0.033 0.000 0.656 33 A CB -0.351 18.673 19.000 0.040 0.000 0.800 33 A HN 0.674 nan 8.150 nan 0.000 0.453 34 E N -1.084 119.117 120.200 0.002 0.000 2.102 34 E HA -0.026 4.327 4.350 0.005 0.000 0.190 34 E C 1.887 178.448 176.600 -0.065 0.000 0.971 34 E CA 0.630 57.011 56.400 -0.032 0.000 0.821 34 E CB -0.168 29.511 29.700 -0.036 0.000 0.777 34 E HN 0.467 nan 8.360 nan 0.000 0.460 35 L N 1.756 122.934 121.223 -0.074 0.000 1.994 35 L HA -0.181 4.162 4.340 0.005 0.000 0.208 35 L C 2.093 178.903 176.870 -0.101 0.000 1.071 35 L CA 1.762 56.522 54.840 -0.134 0.000 0.745 35 L CB -0.324 41.625 42.059 -0.183 0.000 0.892 35 L HN -0.061 nan 8.230 nan 0.000 0.431 36 R N -0.454 120.014 120.500 -0.053 0.000 2.143 36 R HA -0.214 4.129 4.340 0.005 0.000 0.239 36 R C 2.093 178.373 176.300 -0.033 0.000 1.126 36 R CA 1.690 57.773 56.100 -0.028 0.000 0.927 36 R CB -1.477 28.823 30.300 -0.000 0.000 0.860 36 R HN 0.598 nan 8.270 nan 0.000 0.433 37 G N -0.166 108.615 108.800 -0.032 0.000 2.564 37 G HA2 -0.189 3.774 3.960 0.005 0.000 0.216 37 G HA3 -0.189 3.774 3.960 0.005 0.000 0.216 37 G C 0.384 175.256 174.900 -0.048 0.000 1.124 37 G CA 0.431 45.511 45.100 -0.032 0.000 0.764 37 G HN 0.285 nan 8.290 nan 0.000 0.550 38 S N -0.235 115.423 115.700 -0.070 0.000 2.474 38 S HA 0.538 5.011 4.470 0.005 0.000 0.320 38 S C 1.577 176.127 174.600 -0.083 0.000 1.067 38 S CA 0.083 58.231 58.200 -0.086 0.000 1.127 38 S CB 0.860 63.987 63.200 -0.121 0.000 0.971 38 S HN 0.220 nan 8.310 nan 0.000 0.472 39 G N 3.843 112.607 108.800 -0.060 0.000 2.552 39 G HA2 -0.211 3.752 3.960 0.005 0.000 0.216 39 G HA3 -0.211 3.752 3.960 0.005 0.000 0.216 39 G C 0.846 175.713 174.900 -0.055 0.000 1.240 39 G CA 1.250 46.322 45.100 -0.046 0.000 0.796 39 G HN 0.709 nan 8.290 nan 0.000 0.568 40 D N 0.232 120.596 120.400 -0.060 0.000 2.218 40 D HA -0.154 4.488 4.640 0.005 0.000 0.194 40 D C 2.459 178.718 176.300 -0.068 0.000 1.007 40 D CA 0.827 54.790 54.000 -0.062 0.000 0.879 40 D CB -0.195 40.554 40.800 -0.084 0.000 0.918 40 D HN 0.316 nan 8.370 nan 0.000 0.449 41 L N -0.181 120.971 121.223 -0.118 0.000 2.005 41 L HA -0.190 4.152 4.340 0.005 0.000 0.207 41 L C 2.543 179.336 176.870 -0.128 0.000 1.072 41 L CA 1.182 55.925 54.840 -0.162 0.000 0.744 41 L CB -0.402 41.516 42.059 -0.234 0.000 0.895 41 L HN 0.035 nan 8.230 nan 0.000 0.433 42 Q N -0.135 119.582 119.800 -0.137 0.000 2.096 42 Q HA -0.287 4.055 4.340 0.005 0.000 0.208 42 Q C 2.091 178.072 176.000 -0.032 0.000 0.993 42 Q CA 2.126 57.857 55.803 -0.119 0.000 0.862 42 Q CB -0.071 28.630 28.738 -0.062 0.000 0.915 42 Q HN 0.447 nan 8.270 nan 0.000 0.416 43 E N -0.554 119.645 120.200 -0.002 0.000 2.005 43 E HA -0.266 4.087 4.350 0.005 0.000 0.198 43 E C 1.745 178.380 176.600 0.058 0.000 1.010 43 E CA 1.424 57.843 56.400 0.032 0.000 0.825 43 E CB -0.381 29.333 29.700 0.023 0.000 0.769 43 E HN 0.348 nan 8.360 nan 0.000 0.456 44 Y N 1.659 121.911 120.300 -0.080 0.000 2.038 44 Y HA -0.355 4.198 4.550 0.005 0.000 0.266 44 Y C 2.072 177.918 175.900 -0.090 0.000 1.220 44 Y CA 2.046 60.094 58.100 -0.086 0.000 1.107 44 Y CB -0.511 37.856 38.460 -0.154 0.000 0.932 44 Y HN 0.024 nan 8.280 nan 0.000 0.500 45 L N -0.323 120.863 121.223 -0.061 0.000 2.012 45 L HA -0.281 4.062 4.340 0.005 0.000 0.210 45 L C 2.743 179.595 176.870 -0.030 0.000 1.073 45 L CA 1.970 56.718 54.840 -0.153 0.000 0.748 45 L CB -0.787 41.097 42.059 -0.291 0.000 0.891 45 L HN 0.257 nan 8.230 nan 0.000 0.431 46 R N -0.351 120.181 120.500 0.053 0.000 2.103 46 R HA -0.265 4.078 4.340 0.005 0.000 0.234 46 R C 2.442 178.735 176.300 -0.012 0.000 1.132 46 R CA 2.000 58.138 56.100 0.064 0.000 0.925 46 R CB -0.571 29.777 30.300 0.080 0.000 0.842 46 R HN 0.397 nan 8.270 nan 0.000 0.430 47 H N -0.237 118.778 119.070 -0.091 0.000 2.563 47 H HA -0.004 4.555 4.556 0.005 0.000 0.272 47 H C 0.764 175.990 175.328 -0.170 0.000 1.005 47 H CA 0.917 56.898 56.048 -0.113 0.000 1.171 47 H CB 0.505 30.206 29.762 -0.103 0.000 1.351 47 H HN 0.160 nan 8.280 nan 0.000 0.602 48 V N 0.508 120.242 119.914 -0.301 0.000 3.432 48 V HA 0.078 4.201 4.120 0.005 0.000 0.298 48 V C 0.002 175.987 176.094 -0.183 0.000 1.464 48 V CA 0.357 62.459 62.300 -0.330 0.000 1.046 48 V CB 0.858 32.366 31.823 -0.525 0.000 0.887 48 V HN 0.233 nan 8.190 nan 0.000 0.441 49 T N 3.548 118.035 114.554 -0.112 0.000 2.770 49 T HA 0.497 4.850 4.350 0.005 0.000 0.297 49 T C -0.018 174.690 174.700 0.014 0.000 0.997 49 T CA -0.433 61.679 62.100 0.020 0.000 0.949 49 T CB 0.890 69.805 68.868 0.078 0.000 0.941 49 T HN 0.122 nan 8.240 nan 0.000 0.457 50 R N 1.595 122.114 120.500 0.031 0.000 2.608 50 R HA 0.802 5.145 4.340 0.005 0.000 0.255 50 R C 1.025 177.325 176.300 0.000 0.000 1.086 50 R CA -0.298 55.787 56.100 -0.025 0.000 1.125 50 R CB 0.202 30.479 30.300 -0.039 0.000 1.193 50 R HN 0.916 nan 8.270 nan 0.000 0.553 51 G N 0.073 108.819 108.800 -0.089 0.000 2.804 51 G HA2 -0.281 3.681 3.960 0.005 0.000 0.230 51 G HA3 -0.281 3.681 3.960 0.005 0.000 0.230 51 G C -0.868 173.989 174.900 -0.072 0.000 1.386 51 G CA -0.097 44.945 45.100 -0.096 0.000 0.875 51 G HN 0.679 nan 8.290 nan 0.000 0.557 52 W N 1.485 122.832 121.300 0.079 0.000 1.809 52 W HA 0.539 5.202 4.660 0.004 0.000 0.399 52 W C 0.755 177.525 176.519 0.419 0.000 0.636 52 W CA -0.233 57.237 57.345 0.209 0.000 2.178 52 W CB 0.328 29.796 29.460 0.013 0.000 1.632 52 W HN 0.535 nan 8.180 nan 0.000 0.470 53 S N 1.624 117.568 115.700 0.406 0.000 2.554 53 S HA 0.541 5.014 4.470 0.005 0.000 0.278 53 S C -0.170 174.345 174.600 -0.142 0.000 1.242 53 S CA -0.408 57.809 58.200 0.029 0.000 1.051 53 S CB 1.377 64.549 63.200 -0.047 0.000 0.986 53 S HN 0.075 nan 8.310 nan 0.000 0.502 54 I N 3.150 123.479 120.570 -0.402 0.000 2.466 54 I HA 0.452 4.625 4.170 0.005 0.000 0.289 54 I C -1.354 174.536 176.117 -0.378 0.000 1.026 54 I CA -0.549 60.577 61.300 -0.289 0.000 1.078 54 I CB 1.392 39.220 38.000 -0.287 0.000 1.249 54 I HN 0.462 nan 8.210 nan 0.000 0.429 55 F N 3.626 123.527 119.950 -0.081 0.000 2.538 55 F HA 0.700 5.230 4.527 0.004 0.000 0.325 55 F C 0.539 176.265 175.800 -0.123 0.000 1.066 55 F CA -1.062 56.821 58.000 -0.194 0.000 0.946 55 F CB 1.427 40.133 39.000 -0.489 0.000 1.199 55 F HN 0.363 nan 8.300 nan 0.000 0.473 56 A N 3.151 125.946 122.820 -0.041 0.000 2.320 56 A HA 0.704 5.027 4.320 0.005 0.000 0.287 56 A C -0.623 176.966 177.584 0.009 0.000 1.181 56 A CA -0.377 51.644 52.037 -0.027 0.000 0.831 56 A CB 0.082 19.003 19.000 -0.133 0.000 1.102 56 A HN 0.777 nan 8.150 nan 0.000 0.513 57 L N 1.323 122.628 121.223 0.137 0.000 2.331 57 L HA 0.300 4.643 4.340 0.005 0.000 0.268 57 L C 1.338 178.354 176.870 0.242 0.000 1.015 57 L CA -0.722 54.240 54.840 0.203 0.000 0.807 57 L CB 0.955 43.148 42.059 0.224 0.000 1.293 57 L HN 0.958 nan 8.230 nan 0.000 0.451 58 Y N 1.905 122.325 120.300 0.201 0.000 2.014 58 Y HA -0.309 4.244 4.550 0.005 0.000 0.272 58 Y C 1.424 177.480 175.900 0.259 0.000 1.164 58 Y CA 2.226 60.510 58.100 0.306 0.000 1.114 58 Y CB -0.047 38.533 38.460 0.200 0.000 0.961 58 Y HN 0.732 nan 8.280 nan 0.000 0.489 59 D N -0.241 120.132 120.400 -0.044 0.000 2.755 59 D HA 0.450 5.093 4.640 0.005 0.000 0.257 59 D C 0.377 176.676 176.300 -0.001 0.000 1.291 59 D CA 0.585 54.489 54.000 -0.159 0.000 0.836 59 D CB 0.129 40.893 40.800 -0.059 0.000 1.059 59 D HN 0.481 nan 8.370 nan 0.000 0.486 60 G N -0.582 108.253 108.800 0.058 0.000 2.340 60 G HA2 0.505 4.468 3.960 0.005 0.000 0.299 60 G HA3 0.505 4.468 3.960 0.005 0.000 0.299 60 G C -1.335 173.636 174.900 0.118 0.000 1.291 60 G CA -0.491 44.658 45.100 0.081 0.000 0.841 60 G HN 0.271 nan 8.290 nan 0.000 0.500 61 T N -2.480 112.149 114.554 0.124 0.000 2.893 61 T HA 0.612 4.965 4.350 0.005 0.000 0.291 61 T C -1.600 173.246 174.700 0.244 0.000 1.028 61 T CA -0.610 61.581 62.100 0.153 0.000 0.995 61 T CB 2.390 71.299 68.868 0.068 0.000 1.051 61 T HN 1.015 nan 8.240 nan 0.000 0.470 62 Y N 2.911 123.310 120.300 0.164 0.000 2.575 62 Y HA 0.541 5.094 4.550 0.005 0.000 0.326 62 Y C -1.289 174.742 175.900 0.218 0.000 0.979 62 Y CA -2.116 56.107 58.100 0.204 0.000 1.286 62 Y CB 0.132 38.783 38.460 0.318 0.000 1.093 62 Y HN 0.597 nan 8.280 nan 0.000 0.501 63 L N 6.799 127.873 121.223 -0.249 0.000 2.385 63 L HA 0.482 4.825 4.340 0.005 0.000 0.285 63 L C 0.943 177.521 176.870 -0.488 0.000 1.125 63 L CA 0.264 54.842 54.840 -0.437 0.000 0.890 63 L CB -0.115 41.649 42.059 -0.491 0.000 1.251 63 L HN 0.742 nan 8.230 nan 0.000 0.445 64 G N 0.632 109.196 108.800 -0.393 0.000 2.641 64 G HA2 0.649 4.612 3.960 0.005 0.000 0.239 64 G HA3 0.649 4.612 3.960 0.005 0.000 0.239 64 G C 0.500 175.445 174.900 0.075 0.000 1.402 64 G CA -0.190 44.713 45.100 -0.329 0.000 1.046 64 G HN 0.878 nan 8.290 nan 0.000 0.565 65 G N -0.274 108.557 108.800 0.053 0.000 2.614 65 G HA2 -0.337 3.626 3.960 0.005 0.000 0.303 65 G HA3 -0.337 3.626 3.960 0.005 0.000 0.303 65 G C 1.040 175.888 174.900 -0.086 0.000 1.270 65 G CA 1.128 46.229 45.100 0.001 0.000 0.988 65 G HN 0.795 nan 8.290 nan 0.000 0.551 66 E N -0.208 119.803 120.200 -0.315 0.000 2.393 66 E HA -0.058 4.295 4.350 0.005 0.000 0.201 66 E C 2.063 178.458 176.600 -0.341 0.000 1.025 66 E CA 1.580 57.579 56.400 -0.668 0.000 0.856 66 E CB -0.286 28.280 29.700 -1.889 0.000 0.771 66 E HN 0.576 nan 8.360 nan 0.000 0.526 67 Y N -1.759 118.518 120.300 -0.038 0.000 2.561 67 Y HA 0.102 4.655 4.550 0.005 0.000 0.291 67 Y C 1.946 177.866 175.900 0.033 0.000 1.141 67 Y CA 0.733 58.908 58.100 0.125 0.000 1.303 67 Y CB 0.469 39.008 38.460 0.131 0.000 1.015 67 Y HN 0.163 nan 8.280 nan 0.000 0.547 68 G N -0.973 107.894 108.800 0.110 0.000 2.475 68 G HA2 -0.095 3.868 3.960 0.005 0.000 0.209 68 G HA3 -0.095 3.868 3.960 0.005 0.000 0.209 68 G C 0.783 175.719 174.900 0.060 0.000 1.127 68 G CA -0.286 44.857 45.100 0.071 0.000 0.681 68 G HN 1.024 nan 8.290 nan 0.000 0.517 69 G N -0.985 107.827 108.800 0.020 0.000 2.678 69 G HA2 0.345 4.308 3.960 0.005 0.000 0.175 69 G HA3 0.345 4.308 3.960 0.005 0.000 0.175 69 G C -0.260 174.758 174.900 0.197 0.000 1.078 69 G CA 0.265 45.400 45.100 0.058 0.000 0.864 69 G HN 1.487 nan 8.290 nan 0.000 0.521 70 V N 1.304 121.248 119.914 0.050 0.000 2.509 70 V HA 0.590 4.712 4.120 0.005 0.000 0.284 70 V C 0.825 177.064 176.094 0.241 0.000 1.047 70 V CA -0.472 61.908 62.300 0.135 0.000 0.952 70 V CB 1.824 33.699 31.823 0.087 0.000 0.988 70 V HN 0.405 nan 8.190 nan 0.000 0.469 71 I N 4.732 125.437 120.570 0.225 0.000 2.359 71 I HA 0.360 4.532 4.170 0.005 0.000 0.284 71 I C 0.101 176.301 176.117 0.138 0.000 1.018 71 I CA -0.335 61.100 61.300 0.225 0.000 1.173 71 I CB 0.992 39.093 38.000 0.168 0.000 1.326 71 I HN 0.537 nan 8.210 nan 0.000 0.462 72 K N 4.687 125.163 120.400 0.126 0.000 2.183 72 K HA 0.289 4.611 4.320 0.005 0.000 0.274 72 K C -0.863 175.783 176.600 0.076 0.000 1.009 72 K CA -0.809 55.527 56.287 0.082 0.000 0.888 72 K CB 1.069 33.603 32.500 0.057 0.000 1.078 72 K HN 0.362 nan 8.250 nan 0.000 0.459 73 D N 1.299 121.734 120.400 0.059 0.000 2.424 73 D HA 0.147 4.790 4.640 0.005 0.000 0.244 73 D C 0.595 176.916 176.300 0.036 0.000 1.134 73 D CA 0.395 54.425 54.000 0.049 0.000 0.881 73 D CB 1.371 42.195 40.800 0.041 0.000 1.191 73 D HN 0.642 nan 8.370 nan 0.000 0.445 74 G N 0.386 109.203 108.800 0.028 0.000 3.356 74 G HA2 0.586 4.549 3.960 0.005 0.000 0.178 74 G HA3 0.586 4.549 3.960 0.005 0.000 0.178 74 G C -0.650 174.237 174.900 -0.022 0.000 1.175 74 G CA -0.243 44.861 45.100 0.006 0.000 0.840 74 G HN 0.446 nan 8.290 nan 0.000 0.658 75 T N 1.684 116.202 114.554 -0.061 0.000 2.956 75 T HA 0.529 4.882 4.350 0.005 0.000 0.312 75 T C -2.920 171.646 174.700 -0.223 0.000 1.151 75 T CA -0.573 61.466 62.100 -0.102 0.000 1.024 75 T CB 2.234 71.055 68.868 -0.077 0.000 1.140 75 T HN 0.304 nan 8.240 nan 0.000 0.473 76 P HA 0.123 nan 4.420 nan 0.000 0.257 76 P C 0.977 177.945 177.300 -0.553 0.000 1.189 76 P CA 0.921 63.655 63.100 -0.609 0.000 0.780 76 P CB 0.041 31.559 31.700 -0.303 0.000 0.772 77 G N 3.925 112.286 108.800 -0.732 0.000 2.228 77 G HA2 -0.353 3.610 3.960 0.005 0.000 0.270 77 G HA3 -0.353 3.610 3.960 0.005 0.000 0.270 77 G C 1.242 175.861 174.900 -0.468 0.000 0.976 77 G CA 0.461 44.978 45.100 -0.973 0.000 0.636 77 G HN 0.709 nan 8.290 nan 0.000 0.542 78 G N 0.202 108.862 108.800 -0.233 0.000 2.537 78 G HA2 0.277 4.240 3.960 0.005 0.000 0.220 78 G HA3 0.277 4.240 3.960 0.005 0.000 0.220 78 G C 1.119 176.026 174.900 0.012 0.000 1.111 78 G CA 1.793 46.835 45.100 -0.095 0.000 0.748 78 G HN 1.795 nan 8.290 nan 0.000 0.564 79 A N -0.469 122.422 122.820 0.118 0.000 2.749 79 A HA 0.616 4.939 4.320 0.005 0.000 0.299 79 A C 0.518 178.252 177.584 0.249 0.000 1.105 79 A CA -0.543 51.575 52.037 0.135 0.000 0.987 79 A CB 0.098 19.151 19.000 0.088 0.000 1.180 79 A HN 0.099 nan 8.150 nan 0.000 0.528 80 F N 0.968 120.900 119.950 -0.030 0.000 2.804 80 F HA 0.059 4.588 4.527 0.004 0.000 0.303 80 F C 1.147 176.938 175.800 -0.015 0.000 1.154 80 F CA 0.078 58.070 58.000 -0.013 0.000 1.401 80 F CB 0.201 39.207 39.000 0.011 0.000 1.106 80 F HN 0.445 nan 8.300 nan 0.000 0.568 81 D N -0.277 120.196 120.400 0.122 0.000 2.249 81 D HA -0.052 4.591 4.640 0.005 0.000 0.205 81 D C 1.043 177.331 176.300 -0.020 0.000 0.962 81 D CA 0.342 54.371 54.000 0.049 0.000 0.860 81 D CB -0.364 40.454 40.800 0.030 0.000 0.955 81 D HN 0.165 nan 8.370 nan 0.000 0.505 82 L N 0.960 122.154 121.223 -0.048 0.000 2.492 82 L HA 0.030 4.373 4.340 0.005 0.000 0.280 82 L C 1.909 178.677 176.870 -0.170 0.000 1.240 82 L CA -0.109 54.659 54.840 -0.120 0.000 0.831 82 L CB 0.550 42.523 42.059 -0.143 0.000 1.100 82 L HN -0.090 nan 8.230 nan 0.000 0.505 83 K N 0.104 120.379 120.400 -0.208 0.000 2.365 83 K HA -0.017 4.306 4.320 0.005 0.000 0.199 83 K C -0.209 176.238 176.600 -0.255 0.000 1.045 83 K CA 0.810 56.956 56.287 -0.235 0.000 0.962 83 K CB 0.234 32.608 32.500 -0.211 0.000 0.759 83 K HN 0.728 nan 8.250 nan 0.000 0.469 84 T N 0.528 114.924 114.554 -0.264 0.000 3.032 84 T HA 0.210 4.563 4.350 0.005 0.000 0.312 84 T C -1.245 173.285 174.700 -0.283 0.000 1.078 84 T CA -0.726 61.235 62.100 -0.232 0.000 1.028 84 T CB 2.065 70.853 68.868 -0.134 0.000 1.091 84 T HN -0.098 nan 8.240 nan 0.000 0.457 85 T N 2.717 117.096 114.554 -0.292 0.000 2.855 85 T HA 0.588 4.941 4.350 0.005 0.000 0.281 85 T C -0.608 173.948 174.700 -0.240 0.000 1.007 85 T CA -0.597 61.305 62.100 -0.329 0.000 1.009 85 T CB 0.529 69.133 68.868 -0.441 0.000 0.983 85 T HN 0.312 nan 8.240 nan 0.000 0.455 86 F N 2.022 121.976 119.950 0.005 0.000 2.444 86 F HA 0.331 4.861 4.527 0.004 0.000 0.360 86 F C 0.646 176.430 175.800 -0.026 0.000 1.106 86 F CA -1.198 56.796 58.000 -0.011 0.000 1.170 86 F CB -0.206 38.769 39.000 -0.043 0.000 1.113 86 F HN 0.472 nan 8.300 nan 0.000 0.521 87 c N 5.376 124.077 118.600 0.169 0.000 2.376 87 c HA 0.686 5.258 4.570 0.005 0.000 0.335 87 c C 0.254 174.370 174.090 0.043 0.000 1.229 87 c CA -0.923 55.457 56.329 0.084 0.000 1.867 87 c CB 0.971 43.516 42.510 0.059 0.000 2.319 87 c HN 0.657 nan 8.230 nan 0.000 0.515 88 I N 2.272 122.850 120.570 0.014 0.000 2.648 88 I HA 0.505 4.678 4.170 0.005 0.000 0.304 88 I C -0.051 176.060 176.117 -0.009 0.000 1.009 88 I CA -0.640 60.639 61.300 -0.037 0.000 1.114 88 I CB 1.223 39.179 38.000 -0.072 0.000 1.293 88 I HN 0.630 nan 8.210 nan 0.000 0.449 89 M N 3.540 123.126 119.600 -0.023 0.000 2.291 89 M HA 0.248 4.730 4.480 0.005 0.000 0.324 89 M C 0.887 177.243 176.300 0.093 0.000 1.148 89 M CA -0.235 55.082 55.300 0.029 0.000 1.104 89 M CB 1.302 33.914 32.600 0.020 0.000 1.483 89 M HN 0.759 nan 8.290 nan 0.000 0.467 90 T N -3.281 111.367 114.554 0.156 0.000 3.014 90 T HA 0.119 4.472 4.350 0.005 0.000 0.250 90 T C 0.614 175.542 174.700 0.381 0.000 1.060 90 T CA 0.034 62.300 62.100 0.275 0.000 1.040 90 T CB -0.112 68.865 68.868 0.182 0.000 0.971 90 T HN 0.623 nan 8.240 nan 0.000 0.497 91 T N 2.593 117.327 114.554 0.299 0.000 2.875 91 T HA 0.616 4.969 4.350 0.005 0.000 0.284 91 T C -0.449 174.360 174.700 0.182 0.000 0.995 91 T CA -0.687 61.583 62.100 0.282 0.000 1.060 91 T CB 1.618 70.640 68.868 0.256 0.000 0.967 91 T HN 0.128 nan 8.240 nan 0.000 0.476 92 R N 2.300 122.850 120.500 0.084 0.000 2.533 92 R HA 0.287 4.630 4.340 0.005 0.000 0.288 92 R C -1.071 175.230 176.300 0.003 0.000 1.039 92 R CA -0.860 55.293 56.100 0.088 0.000 0.909 92 R CB 1.312 31.733 30.300 0.202 0.000 1.195 92 R HN 0.468 nan 8.270 nan 0.000 0.438 93 N N 1.668 120.378 118.700 0.017 0.000 2.555 93 N HA 0.031 4.774 4.740 0.005 0.000 0.244 93 N C 0.707 176.222 175.510 0.008 0.000 1.114 93 N CA 0.232 53.283 53.050 0.001 0.000 0.963 93 N CB 1.300 39.793 38.487 0.011 0.000 1.276 93 N HN 0.476 nan 8.380 nan 0.000 0.510 94 T N 1.174 115.730 114.554 0.004 0.000 2.760 94 T HA -0.171 4.182 4.350 0.005 0.000 0.269 94 T C 1.411 176.121 174.700 0.016 0.000 1.047 94 T CA 1.820 63.934 62.100 0.022 0.000 1.139 94 T CB -0.236 68.654 68.868 0.037 0.000 0.855 94 T HN 0.799 nan 8.240 nan 0.000 0.471 95 G N 0.303 109.108 108.800 0.009 0.000 2.205 95 G HA2 -0.266 3.696 3.960 0.005 0.000 0.261 95 G HA3 -0.266 3.696 3.960 0.005 0.000 0.261 95 G C 0.126 175.032 174.900 0.010 0.000 0.980 95 G CA 0.410 45.516 45.100 0.009 0.000 0.632 95 G HN 0.556 nan 8.290 nan 0.000 0.533 96 Q N 1.145 120.949 119.800 0.008 0.000 2.584 96 Q HA 0.389 4.732 4.340 0.005 0.000 0.218 96 Q C -1.817 174.196 176.000 0.022 0.000 1.079 96 Q CA -0.655 55.154 55.803 0.009 0.000 1.008 96 Q CB 0.429 29.162 28.738 -0.007 0.000 1.267 96 Q HN 0.396 nan 8.270 nan 0.000 0.586 97 P HA 0.104 nan 4.420 nan 0.000 0.281 97 P C -1.322 176.016 177.300 0.063 0.000 1.249 97 P CA -0.182 62.940 63.100 0.037 0.000 0.810 97 P CB 0.809 32.524 31.700 0.025 0.000 1.008 98 A N 1.811 124.674 122.820 0.072 0.000 2.900 98 A HA 0.214 4.537 4.320 0.005 0.000 0.246 98 A C 1.064 178.697 177.584 0.080 0.000 1.725 98 A CA -0.022 52.085 52.037 0.117 0.000 1.400 98 A CB -1.710 17.387 19.000 0.162 0.000 0.973 98 A HN 0.651 nan 8.150 nan 0.000 0.635 99 T N -2.043 112.533 114.554 0.037 0.000 2.816 99 T HA 0.283 4.636 4.350 0.005 0.000 0.282 99 T C -0.071 174.558 174.700 -0.119 0.000 0.993 99 T CA -0.678 61.380 62.100 -0.070 0.000 0.994 99 T CB 1.048 69.819 68.868 -0.161 0.000 1.025 99 T HN 0.398 nan 8.240 nan 0.000 0.529 100 D N 0.039 120.333 120.400 -0.177 0.000 2.264 100 D HA 0.155 4.798 4.640 0.005 0.000 0.249 100 D C -0.738 175.323 176.300 -0.398 0.000 1.070 100 D CA -0.282 53.655 54.000 -0.106 0.000 0.912 100 D CB 0.526 41.350 40.800 0.041 0.000 1.193 100 D HN 0.621 nan 8.370 nan 0.000 0.427 101 H N 2.421 121.455 119.070 -0.059 0.000 2.759 101 H HA 0.234 4.792 4.556 0.004 0.000 0.354 101 H C -0.955 174.203 175.328 -0.284 0.000 1.074 101 H CA -0.581 55.310 56.048 -0.263 0.000 1.226 101 H CB 1.541 31.203 29.762 -0.168 0.000 1.648 101 H HN 0.419 nan 8.280 nan 0.000 0.529 102 Y N 0.236 120.271 120.300 -0.442 0.000 2.576 102 Y HA 0.635 5.187 4.550 0.004 0.000 0.346 102 Y C -1.863 173.605 175.900 -0.720 0.000 1.018 102 Y CA -1.401 56.372 58.100 -0.545 0.000 1.050 102 Y CB 1.141 39.034 38.460 -0.945 0.000 1.280 102 Y HN 0.306 nan 8.280 nan 0.000 0.474 103 Y N 0.450 120.738 120.300 -0.021 0.000 2.346 103 Y HA 0.630 5.182 4.550 0.005 0.000 0.332 103 Y C -0.253 175.668 175.900 0.035 0.000 0.985 103 Y CA -1.083 57.008 58.100 -0.014 0.000 1.112 103 Y CB 2.340 40.761 38.460 -0.064 0.000 1.170 103 Y HN 0.728 nan 8.280 nan 0.000 0.447 104 S N 1.241 117.034 115.700 0.155 0.000 2.687 104 S HA 0.219 4.692 4.470 0.005 0.000 0.283 104 S C 0.600 175.262 174.600 0.103 0.000 1.170 104 S CA -0.602 57.665 58.200 0.111 0.000 1.008 104 S CB 0.832 64.083 63.200 0.086 0.000 1.026 104 S HN 0.879 nan 8.310 nan 0.000 0.541 105 N N -0.773 117.976 118.700 0.081 0.000 2.778 105 N HA -0.193 4.550 4.740 0.005 0.000 0.249 105 N C -0.040 175.528 175.510 0.097 0.000 1.069 105 N CA 0.846 53.941 53.050 0.075 0.000 0.831 105 N CB -1.561 36.961 38.487 0.058 0.000 1.142 105 N HN 0.518 nan 8.380 nan 0.000 0.573 106 V N -2.888 117.107 119.914 0.135 0.000 3.003 106 V HA 0.591 4.714 4.120 0.005 0.000 0.305 106 V C 0.755 176.985 176.094 0.227 0.000 1.078 106 V CA 0.337 62.753 62.300 0.192 0.000 1.083 106 V CB 1.649 33.618 31.823 0.244 0.000 1.039 106 V HN 0.185 nan 8.190 nan 0.000 0.481 107 T N 2.479 117.154 114.554 0.203 0.000 2.930 107 T HA 0.666 5.019 4.350 0.005 0.000 0.313 107 T C 0.069 174.731 174.700 -0.064 0.000 1.019 107 T CA 0.233 62.387 62.100 0.090 0.000 1.004 107 T CB 0.921 69.795 68.868 0.010 0.000 0.987 107 T HN 1.329 nan 8.240 nan 0.000 0.456 108 A N 3.682 126.369 122.820 -0.222 0.000 2.566 108 A HA 0.506 4.829 4.320 0.005 0.000 0.245 108 A C 0.967 178.424 177.584 -0.211 0.000 1.056 108 A CA 0.229 51.888 52.037 -0.630 0.000 0.757 108 A CB -0.343 18.335 19.000 -0.536 0.000 0.979 108 A HN 0.926 nan 8.150 nan 0.000 0.508 109 T N -0.347 114.085 114.554 -0.203 0.000 2.754 109 T HA 0.655 5.008 4.350 0.005 0.000 0.296 109 T C -0.015 174.714 174.700 0.048 0.000 1.205 109 T CA -0.565 61.546 62.100 0.018 0.000 1.009 109 T CB 0.774 69.612 68.868 -0.050 0.000 1.368 109 T HN 1.125 nan 8.240 nan 0.000 0.509 110 R N 0.510 121.095 120.500 0.140 0.000 3.022 110 R HA -0.121 4.222 4.340 0.005 0.000 0.248 110 R C -0.765 175.626 176.300 0.151 0.000 0.874 110 R CA -0.069 56.120 56.100 0.149 0.000 0.626 110 R CB -1.833 28.553 30.300 0.143 0.000 1.255 110 R HN 0.616 nan 8.270 nan 0.000 0.496 111 L N 2.893 124.140 121.223 0.040 0.000 2.456 111 L HA 0.223 4.566 4.340 0.005 0.000 0.272 111 L C 0.642 177.490 176.870 -0.036 0.000 1.189 111 L CA 0.238 55.041 54.840 -0.062 0.000 0.846 111 L CB 0.676 42.556 42.059 -0.298 0.000 1.111 111 L HN 0.396 nan 8.230 nan 0.000 0.475 112 L N 3.132 124.320 121.223 -0.058 0.000 2.408 112 L HA 0.670 5.013 4.340 0.005 0.000 0.268 112 L C -0.627 176.173 176.870 -0.117 0.000 0.986 112 L CA 0.021 54.763 54.840 -0.163 0.000 0.820 112 L CB 1.958 43.748 42.059 -0.448 0.000 1.303 112 L HN 0.790 nan 8.230 nan 0.000 0.411 113 S N 1.756 117.391 115.700 -0.107 0.000 2.638 113 S HA 0.958 5.431 4.470 0.005 0.000 0.274 113 S C -1.081 173.474 174.600 -0.075 0.000 1.157 113 S CA -0.362 57.795 58.200 -0.072 0.000 0.826 113 S CB 1.830 65.006 63.200 -0.040 0.000 1.139 113 S HN 0.873 nan 8.310 nan 0.000 0.474 114 S N -0.547 115.115 115.700 -0.063 0.000 2.578 114 S HA 0.571 5.044 4.470 0.005 0.000 0.272 114 S C -0.849 173.702 174.600 -0.083 0.000 1.145 114 S CA -0.984 57.176 58.200 -0.068 0.000 0.835 114 S CB 0.575 63.730 63.200 -0.076 0.000 1.104 114 S HN 0.856 nan 8.310 nan 0.000 0.458 115 T N 3.233 117.732 114.554 -0.091 0.000 2.908 115 T HA 0.198 4.551 4.350 0.005 0.000 0.301 115 T C 0.846 175.400 174.700 -0.244 0.000 1.019 115 T CA 0.448 62.465 62.100 -0.137 0.000 1.152 115 T CB -0.632 68.173 68.868 -0.105 0.000 0.966 115 T HN 0.758 nan 8.240 nan 0.000 0.540 116 N N 0.400 118.828 118.700 -0.455 0.000 2.661 116 N HA -0.223 4.520 4.740 0.005 0.000 0.249 116 N C 0.349 175.507 175.510 -0.587 0.000 1.142 116 N CA 0.837 53.358 53.050 -0.881 0.000 0.727 116 N CB -0.604 37.523 38.487 -0.599 0.000 1.099 116 N HN 0.584 nan 8.380 nan 0.000 0.558 117 S N -0.223 115.309 115.700 -0.280 0.000 3.831 117 S HA 0.556 5.028 4.470 0.005 0.000 0.222 117 S C -0.027 174.577 174.600 0.007 0.000 1.036 117 S CA -0.622 57.513 58.200 -0.108 0.000 1.519 117 S CB 1.397 64.537 63.200 -0.100 0.000 1.039 117 S HN 0.400 nan 8.310 nan 0.000 0.690 118 R N 0.454 120.908 120.500 -0.077 0.000 2.873 118 R HA 0.725 5.068 4.340 0.005 0.000 0.264 118 R C -1.496 174.758 176.300 -0.076 0.000 1.026 118 R CA -0.756 55.279 56.100 -0.107 0.000 1.002 118 R CB 0.883 31.029 30.300 -0.256 0.000 1.174 118 R HN 0.465 nan 8.270 nan 0.000 0.488 119 L N 1.460 122.665 121.223 -0.030 0.000 2.296 119 L HA 0.533 4.875 4.340 0.005 0.000 0.286 119 L C -1.435 175.471 176.870 0.059 0.000 1.023 119 L CA 0.042 54.899 54.840 0.029 0.000 0.812 119 L CB 1.308 43.437 42.059 0.116 0.000 1.223 119 L HN 0.805 nan 8.230 nan 0.000 0.421 120 c N 3.469 122.108 118.600 0.065 0.000 2.913 120 c HA 1.023 5.596 4.570 0.005 0.000 0.322 120 c C 0.026 174.214 174.090 0.165 0.000 1.292 120 c CA -0.385 56.043 56.329 0.165 0.000 1.649 120 c CB 1.351 44.043 42.510 0.305 0.000 2.139 120 c HN 1.097 nan 8.230 nan 0.000 0.475 121 A N 0.276 123.185 122.820 0.148 0.000 2.594 121 A HA 0.777 5.100 4.320 0.005 0.000 0.295 121 A C -1.606 175.859 177.584 -0.198 0.000 1.071 121 A CA -0.306 51.704 52.037 -0.046 0.000 0.685 121 A CB 0.951 19.787 19.000 -0.274 0.000 1.285 121 A HN 0.742 nan 8.150 nan 0.000 0.405 122 V N 1.665 121.361 119.914 -0.364 0.000 2.350 122 V HA 0.378 4.501 4.120 0.005 0.000 0.276 122 V C -1.041 174.786 176.094 -0.445 0.000 1.028 122 V CA -0.059 61.890 62.300 -0.584 0.000 0.860 122 V CB 0.331 31.716 31.823 -0.730 0.000 0.990 122 V HN 0.623 nan 8.190 nan 0.000 0.453 123 F N 5.170 124.945 119.950 -0.292 0.000 2.390 123 F HA 0.465 4.994 4.527 0.004 0.000 0.361 123 F C 0.548 176.245 175.800 -0.170 0.000 1.124 123 F CA -0.345 57.559 58.000 -0.161 0.000 1.149 123 F CB 1.281 40.212 39.000 -0.115 0.000 1.160 123 F HN 0.437 nan 8.300 nan 0.000 0.501 124 V N 2.382 122.290 119.914 -0.010 0.000 3.234 124 V HA 0.676 4.798 4.120 0.005 0.000 0.317 124 V C -0.409 175.706 176.094 0.036 0.000 1.081 124 V CA -0.958 61.333 62.300 -0.016 0.000 1.037 124 V CB 1.939 33.738 31.823 -0.039 0.000 1.148 124 V HN 0.801 nan 8.190 nan 0.000 0.453 125 R N 1.373 121.890 120.500 0.028 0.000 2.605 125 R HA 0.410 4.752 4.340 0.005 0.000 0.291 125 R C -0.531 175.786 176.300 0.027 0.000 1.226 125 R CA 0.465 56.589 56.100 0.040 0.000 0.981 125 R CB 1.346 31.680 30.300 0.058 0.000 1.215 125 R HN 1.532 nan 8.270 nan 0.000 0.428 126 S N 1.891 117.603 115.700 0.020 0.000 3.341 126 S HA -0.203 4.269 4.470 0.005 0.000 0.414 126 S C 0.944 175.553 174.600 0.015 0.000 0.869 126 S CA 0.701 58.910 58.200 0.016 0.000 1.349 126 S CB -1.839 61.372 63.200 0.019 0.000 0.938 126 S HN 1.454 nan 8.310 nan 0.000 0.615 127 G N 1.356 110.161 108.800 0.009 0.000 4.766 127 G HA2 -0.394 3.569 3.960 0.005 0.000 0.314 127 G HA3 -0.394 3.569 3.960 0.005 0.000 0.314 127 G C 0.011 174.918 174.900 0.013 0.000 1.427 127 G CA 0.533 45.640 45.100 0.011 0.000 1.024 127 G HN 1.166 nan 8.290 nan 0.000 0.754 128 Q N 3.311 123.123 119.800 0.021 0.000 2.398 128 Q HA 0.304 4.647 4.340 0.005 0.000 0.329 128 Q C -1.789 174.219 176.000 0.014 0.000 1.079 128 Q CA -0.073 55.746 55.803 0.027 0.000 1.041 128 Q CB 0.175 28.934 28.738 0.034 0.000 1.084 128 Q HN 0.428 nan 8.270 nan 0.000 0.386 129 P HA 0.014 nan 4.420 nan 0.000 0.272 129 P C 0.005 177.288 177.300 -0.029 0.000 1.254 129 P CA -0.097 62.965 63.100 -0.063 0.000 0.795 129 P CB 0.759 32.426 31.700 -0.055 0.000 1.022 130 V N -0.867 118.995 119.914 -0.087 0.000 3.177 130 V HA 0.298 4.421 4.120 0.005 0.000 0.220 130 V C 0.180 176.167 176.094 -0.178 0.000 1.395 130 V CA 0.505 62.771 62.300 -0.056 0.000 1.317 130 V CB 0.364 32.188 31.823 0.000 0.000 1.148 130 V HN 0.387 nan 8.190 nan 0.000 0.499 131 I N -0.689 119.715 120.570 -0.277 0.000 2.984 131 I HA 0.752 4.925 4.170 0.005 0.000 0.303 131 I C -0.527 175.429 176.117 -0.268 0.000 1.381 131 I CA -0.153 60.943 61.300 -0.340 0.000 0.988 131 I CB 1.928 39.477 38.000 -0.753 0.000 1.307 131 I HN 0.125 nan 8.210 nan 0.000 0.460 132 G N 3.541 112.239 108.800 -0.171 0.000 2.448 132 G HA2 0.905 4.868 3.960 0.005 0.000 0.324 132 G HA3 0.905 4.868 3.960 0.005 0.000 0.324 132 G C -1.706 173.241 174.900 0.079 0.000 1.203 132 G CA -0.220 44.795 45.100 -0.142 0.000 0.954 132 G HN 0.981 nan 8.290 nan 0.000 0.480 133 A N 0.024 122.986 122.820 0.238 0.000 2.539 133 A HA 0.797 5.119 4.320 0.005 0.000 0.296 133 A C -0.770 176.997 177.584 0.306 0.000 1.073 133 A CA -0.560 51.657 52.037 0.299 0.000 0.700 133 A CB 1.297 20.480 19.000 0.305 0.000 1.296 133 A HN 1.145 nan 8.150 nan 0.000 0.405 134 c N 0.007 118.774 118.600 0.280 0.000 3.090 134 c HA 0.953 5.526 4.570 0.005 0.000 0.305 134 c C -0.201 173.993 174.090 0.173 0.000 1.292 134 c CA -0.486 55.945 56.329 0.170 0.000 1.482 134 c CB 2.031 44.528 42.510 -0.022 0.000 1.897 134 c HN 0.966 nan 8.230 nan 0.000 0.469 135 T N 0.763 115.400 114.554 0.138 0.000 2.912 135 T HA 0.743 5.096 4.350 0.005 0.000 0.299 135 T C -0.910 173.813 174.700 0.038 0.000 1.052 135 T CA -0.549 61.672 62.100 0.203 0.000 0.996 135 T CB 1.683 70.784 68.868 0.389 0.000 1.070 135 T HN 0.847 nan 8.240 nan 0.000 0.465 136 S N 2.066 117.737 115.700 -0.049 0.000 2.562 136 S HA 0.490 4.962 4.470 0.005 0.000 0.274 136 S C -2.370 172.029 174.600 -0.335 0.000 1.160 136 S CA -1.241 56.760 58.200 -0.331 0.000 0.933 136 S CB 1.932 65.063 63.200 -0.114 0.000 1.100 136 S HN 0.427 nan 8.310 nan 0.000 0.468 137 P HA 0.048 nan 4.420 nan 0.000 0.231 137 P C 0.618 177.658 177.300 -0.434 0.000 1.168 137 P CA 0.544 63.380 63.100 -0.440 0.000 0.779 137 P CB -0.053 31.242 31.700 -0.674 0.000 0.844 138 Y N 1.949 122.147 120.300 -0.170 0.000 2.263 138 Y HA -0.017 4.533 4.550 0.000 0.000 0.292 138 Y C 0.719 176.542 175.900 -0.127 0.000 1.130 138 Y CA 0.883 58.889 58.100 -0.156 0.000 1.179 138 Y CB -0.572 37.804 38.460 -0.140 0.000 0.998 138 Y HN 0.181 nan 8.280 nan 0.000 0.532 139 D N -2.897 117.557 120.400 0.091 0.000 2.648 139 D HA 0.534 5.177 4.640 0.005 0.000 0.244 139 D C -0.494 175.911 176.300 0.175 0.000 1.244 139 D CA -0.351 53.707 54.000 0.095 0.000 0.772 139 D CB 1.478 42.336 40.800 0.096 0.000 1.379 139 D HN 0.239 nan 8.370 nan 0.000 0.428 140 G N 0.094 109.021 108.800 0.211 0.000 2.435 140 G HA2 0.231 4.193 3.960 0.005 0.000 0.603 140 G HA3 0.231 4.193 3.960 0.005 0.000 0.603 140 G C 0.159 175.166 174.900 0.179 0.000 1.496 140 G CA -0.216 45.014 45.100 0.218 0.000 0.896 140 G HN 0.662 nan 8.290 nan 0.000 0.657 141 K N 0.202 120.576 120.400 -0.043 0.000 2.059 141 K HA -0.118 4.205 4.320 0.005 0.000 0.212 141 K C 0.889 177.278 176.600 -0.352 0.000 1.050 141 K CA 2.178 58.271 56.287 -0.323 0.000 0.927 141 K CB -0.331 31.705 32.500 -0.772 0.000 0.714 141 K HN 0.578 nan 8.250 nan 0.000 0.447 142 Y N 1.058 121.424 120.300 0.110 0.000 2.827 142 Y HA 0.177 4.729 4.550 0.004 0.000 0.373 142 Y C 0.559 176.505 175.900 0.076 0.000 1.198 142 Y CA -1.217 56.895 58.100 0.020 0.000 1.589 142 Y CB -0.889 37.604 38.460 0.055 0.000 1.682 142 Y HN 0.257 nan 8.280 nan 0.000 0.506 143 W N -1.705 119.696 121.300 0.168 0.000 2.523 143 W HA -0.026 4.639 4.660 0.009 0.000 0.278 143 W C 1.015 177.618 176.519 0.140 0.000 1.236 143 W CA 0.850 58.267 57.345 0.119 0.000 1.306 143 W CB -1.023 28.465 29.460 0.047 0.000 1.101 143 W HN 0.156 nan 8.180 nan 0.000 0.577 144 S N 2.294 117.670 115.700 -0.540 0.000 2.372 144 S HA -0.263 4.210 4.470 0.005 0.000 0.227 144 S C 1.777 176.349 174.600 -0.047 0.000 1.044 144 S CA 2.417 60.316 58.200 -0.503 0.000 1.050 144 S CB -0.787 61.984 63.200 -0.715 0.000 0.901 144 S HN 0.269 nan 8.310 nan 0.000 0.447 145 M N 0.253 119.849 119.600 -0.007 0.000 2.776 145 M HA -0.020 4.463 4.480 0.005 0.000 0.233 145 M C 1.524 177.899 176.300 0.124 0.000 1.078 145 M CA 0.588 55.912 55.300 0.041 0.000 1.058 145 M CB -0.524 32.089 32.600 0.023 0.000 1.611 145 M HN 0.320 nan 8.290 nan 0.000 0.541 146 Y N 1.705 122.057 120.300 0.087 0.000 2.153 146 Y HA -0.218 4.332 4.550 0.001 0.000 0.289 146 Y C 2.674 178.606 175.900 0.055 0.000 1.127 146 Y CA 1.839 59.988 58.100 0.081 0.000 1.131 146 Y CB -0.545 37.965 38.460 0.084 0.000 0.995 146 Y HN 0.354 nan 8.280 nan 0.000 0.505 147 S N 0.089 115.708 115.700 -0.135 0.000 2.400 147 S HA -0.217 4.256 4.470 0.005 0.000 0.232 147 S C 1.864 176.362 174.600 -0.170 0.000 1.025 147 S CA 1.470 59.547 58.200 -0.206 0.000 0.993 147 S CB -0.364 62.820 63.200 -0.027 0.000 0.808 147 S HN 0.356 nan 8.310 nan 0.000 0.478 148 R N 0.877 121.319 120.500 -0.097 0.000 2.112 148 R HA 0.449 4.792 4.340 0.005 0.000 0.216 148 R C 2.255 178.517 176.300 -0.062 0.000 1.080 148 R CA 0.653 56.714 56.100 -0.065 0.000 0.996 148 R CB -0.949 29.327 30.300 -0.039 0.000 0.902 148 R HN 0.379 nan 8.270 nan 0.000 0.449 149 L N 0.712 121.901 121.223 -0.057 0.000 2.109 149 L HA -0.089 4.254 4.340 0.005 0.000 0.207 149 L C 2.239 179.097 176.870 -0.021 0.000 1.086 149 L CA 1.297 56.135 54.840 -0.003 0.000 0.760 149 L CB -0.269 41.832 42.059 0.071 0.000 0.910 149 L HN 0.140 nan 8.230 nan 0.000 0.437 150 R N 0.338 120.736 120.500 -0.169 0.000 2.152 150 R HA -0.166 4.177 4.340 0.005 0.000 0.232 150 R C 1.886 178.172 176.300 -0.023 0.000 1.117 150 R CA 1.307 57.314 56.100 -0.155 0.000 0.981 150 R CB -0.445 29.567 30.300 -0.481 0.000 0.870 150 R HN 0.208 nan 8.270 nan 0.000 0.451 151 K N -0.023 120.359 120.400 -0.030 0.000 2.031 151 K HA 0.077 4.399 4.320 0.005 0.000 0.205 151 K C 2.104 178.759 176.600 0.091 0.000 1.049 151 K CA 1.513 57.829 56.287 0.049 0.000 0.939 151 K CB -0.028 32.478 32.500 0.010 0.000 0.717 151 K HN 0.151 nan 8.250 nan 0.000 0.438 152 M N 0.461 120.097 119.600 0.059 0.000 2.200 152 M HA -0.072 4.411 4.480 0.005 0.000 0.265 152 M C 2.240 178.598 176.300 0.096 0.000 1.066 152 M CA 1.003 56.342 55.300 0.065 0.000 1.127 152 M CB -0.693 31.942 32.600 0.057 0.000 1.379 152 M HN 0.138 nan 8.290 nan 0.000 0.420 153 L N -0.013 121.283 121.223 0.122 0.000 1.994 153 L HA -0.199 4.143 4.340 0.005 0.000 0.208 153 L C 2.497 179.467 176.870 0.167 0.000 1.071 153 L CA 1.921 56.852 54.840 0.152 0.000 0.745 153 L CB -1.315 40.834 42.059 0.149 0.000 0.892 153 L HN 0.268 nan 8.230 nan 0.000 0.431 154 Y N -0.541 119.792 120.300 0.056 0.000 2.181 154 Y HA -0.250 4.304 4.550 0.007 0.000 0.288 154 Y C 2.330 178.295 175.900 0.109 0.000 1.146 154 Y CA 1.946 60.091 58.100 0.074 0.000 1.164 154 Y CB -0.556 37.919 38.460 0.026 0.000 0.982 154 Y HN 0.283 nan 8.280 nan 0.000 0.515 155 L N 1.217 122.371 121.223 -0.115 0.000 1.970 155 L HA -0.211 4.131 4.340 0.005 0.000 0.212 155 L C 2.498 179.293 176.870 -0.126 0.000 1.071 155 L CA 2.493 57.225 54.840 -0.180 0.000 0.751 155 L CB -1.186 40.844 42.059 -0.049 0.000 0.889 155 L HN 0.478 nan 8.230 nan 0.000 0.432 156 I N -3.341 117.216 120.570 -0.022 0.000 2.361 156 I HA -0.260 3.913 4.170 0.005 0.000 0.251 156 I C 2.519 178.623 176.117 -0.022 0.000 1.133 156 I CA 1.655 62.953 61.300 -0.003 0.000 1.413 156 I CB -1.001 37.036 38.000 0.062 0.000 1.073 156 I HN 0.355 nan 8.210 nan 0.000 0.424 157 Y N 3.266 123.505 120.300 -0.102 0.000 2.089 157 Y HA -0.184 4.369 4.550 0.006 0.000 0.282 157 Y C 2.463 178.291 175.900 -0.120 0.000 1.139 157 Y CA 2.619 60.658 58.100 -0.102 0.000 1.123 157 Y CB -0.429 37.996 38.460 -0.058 0.000 0.980 157 Y HN 0.097 nan 8.280 nan 0.000 0.493 158 V N -1.196 118.620 119.914 -0.164 0.000 3.510 158 V HA 0.142 4.265 4.120 0.005 0.000 0.270 158 V C 1.741 177.709 176.094 -0.211 0.000 1.201 158 V CA 1.163 63.327 62.300 -0.227 0.000 1.166 158 V CB -1.224 30.481 31.823 -0.197 0.000 0.825 158 V HN 0.480 nan 8.190 nan 0.000 0.484 159 A N 0.045 122.751 122.820 -0.189 0.000 2.167 159 A HA 0.564 4.887 4.320 0.005 0.000 0.208 159 A C 2.001 179.512 177.584 -0.121 0.000 1.198 159 A CA 0.824 52.780 52.037 -0.134 0.000 0.863 159 A CB 0.041 18.978 19.000 -0.105 0.000 0.904 159 A HN 1.535 nan 8.150 nan 0.000 0.484 160 G N -0.235 108.480 108.800 -0.143 0.000 2.137 160 G HA2 -0.196 3.766 3.960 0.005 0.000 0.237 160 G HA3 -0.196 3.766 3.960 0.005 0.000 0.237 160 G C 0.083 174.945 174.900 -0.063 0.000 1.002 160 G CA 0.131 45.161 45.100 -0.117 0.000 0.702 160 G HN 0.455 nan 8.290 nan 0.000 0.515 161 I N 2.159 122.701 120.570 -0.046 0.000 2.576 161 I HA 0.112 4.285 4.170 0.005 0.000 0.288 161 I C 1.359 177.487 176.117 0.018 0.000 1.126 161 I CA 0.424 61.717 61.300 -0.013 0.000 1.362 161 I CB 0.840 38.835 38.000 -0.008 0.000 1.419 161 I HN 0.248 nan 8.210 nan 0.000 0.533 162 S N 6.492 122.203 115.700 0.020 0.000 2.560 162 S HA 0.092 4.564 4.470 0.005 0.000 0.323 162 S C -0.005 174.633 174.600 0.063 0.000 1.191 162 S CA -0.316 57.910 58.200 0.044 0.000 1.231 162 S CB 0.008 63.226 63.200 0.030 0.000 1.224 162 S HN 0.448 nan 8.310 nan 0.000 0.545 163 V N 4.787 124.763 119.914 0.103 0.000 3.613 163 V HA 0.735 4.858 4.120 0.005 0.000 0.283 163 V C 0.033 176.190 176.094 0.105 0.000 1.052 163 V CA -0.897 61.467 62.300 0.108 0.000 0.937 163 V CB 1.640 33.555 31.823 0.153 0.000 1.241 163 V HN 0.896 nan 8.190 nan 0.000 0.429 164 R N 0.593 121.152 120.500 0.098 0.000 2.507 164 R HA 0.608 4.951 4.340 0.005 0.000 0.298 164 R C -1.832 174.538 176.300 0.117 0.000 1.087 164 R CA -0.272 55.883 56.100 0.090 0.000 0.917 164 R CB 1.365 31.700 30.300 0.058 0.000 1.173 164 R HN 0.527 nan 8.270 nan 0.000 0.472 165 V N 4.807 124.740 119.914 0.032 0.000 2.567 165 V HA 0.419 4.542 4.120 0.005 0.000 0.289 165 V C -0.658 175.504 176.094 0.114 0.000 1.049 165 V CA -0.233 62.032 62.300 -0.057 0.000 0.969 165 V CB 1.308 32.728 31.823 -0.672 0.000 0.995 165 V HN 0.854 nan 8.190 nan 0.000 0.471 166 H N 4.642 123.721 119.070 0.015 0.000 2.489 166 H HA 0.605 5.164 4.556 0.005 0.000 0.343 166 H C -0.682 174.701 175.328 0.092 0.000 1.086 166 H CA -0.489 55.621 56.048 0.103 0.000 1.198 166 H CB 1.991 31.787 29.762 0.056 0.000 1.490 166 H HN 0.628 nan 8.280 nan 0.000 0.504 167 V N 0.656 120.730 119.914 0.267 0.000 2.823 167 V HA 0.494 4.616 4.120 0.005 0.000 0.312 167 V C 0.007 176.246 176.094 0.241 0.000 1.072 167 V CA -0.905 61.539 62.300 0.239 0.000 0.937 167 V CB 1.899 33.873 31.823 0.251 0.000 1.013 167 V HN 0.677 nan 8.190 nan 0.000 0.430 168 S N 2.544 118.387 115.700 0.238 0.000 2.461 168 S HA 0.416 4.889 4.470 0.005 0.000 0.322 168 S C 0.537 175.220 174.600 0.138 0.000 1.063 168 S CA -0.674 57.678 58.200 0.252 0.000 1.120 168 S CB 0.765 64.212 63.200 0.413 0.000 0.968 168 S HN 0.849 nan 8.310 nan 0.000 0.467 169 K N 3.098 123.440 120.400 -0.098 0.000 2.643 169 K HA 0.004 4.326 4.320 0.005 0.000 0.193 169 K C 1.294 177.845 176.600 -0.082 0.000 1.027 169 K CA 0.416 56.465 56.287 -0.396 0.000 1.033 169 K CB 0.053 32.034 32.500 -0.865 0.000 0.827 169 K HN 0.711 nan 8.250 nan 0.000 0.500 170 E N 0.967 121.189 120.200 0.037 0.000 2.267 170 E HA -0.134 4.219 4.350 0.005 0.000 0.197 170 E C -0.251 176.350 176.600 0.001 0.000 0.998 170 E CA 0.983 57.402 56.400 0.032 0.000 0.830 170 E CB 0.182 29.909 29.700 0.045 0.000 0.751 170 E HN 0.393 nan 8.360 nan 0.000 0.491 171 E N -0.072 120.125 120.200 -0.006 0.000 2.340 171 E HA 0.320 4.673 4.350 0.005 0.000 0.273 171 E C -1.008 175.429 176.600 -0.271 0.000 0.891 171 E CA -0.455 55.851 56.400 -0.156 0.000 0.757 171 E CB 2.246 31.816 29.700 -0.216 0.000 1.231 171 E HN -0.122 nan 8.360 nan 0.000 0.439 172 Q N 1.912 121.454 119.800 -0.431 0.000 2.356 172 Q HA 0.404 4.747 4.340 0.005 0.000 0.270 172 Q C -1.814 173.725 176.000 -0.768 0.000 1.058 172 Q CA -0.693 54.780 55.803 -0.550 0.000 0.802 172 Q CB 1.242 29.789 28.738 -0.318 0.000 1.303 172 Q HN 0.469 nan 8.270 nan 0.000 0.444 173 Y N 1.729 121.798 120.300 -0.385 0.000 2.429 173 Y HA 0.339 4.892 4.550 0.005 0.000 0.342 173 Y C -0.661 174.912 175.900 -0.545 0.000 1.004 173 Y CA -0.695 57.229 58.100 -0.294 0.000 1.075 173 Y CB 1.259 39.671 38.460 -0.080 0.000 1.214 173 Y HN 0.617 nan 8.280 nan 0.000 0.455 174 Y N -0.064 120.337 120.300 0.168 0.000 2.696 174 Y HA 0.175 4.728 4.550 0.004 0.000 0.260 174 Y C 0.768 176.713 175.900 0.075 0.000 1.165 174 Y CA -0.734 57.412 58.100 0.076 0.000 1.189 174 Y CB 0.001 38.472 38.460 0.017 0.000 1.180 174 Y HN 0.623 nan 8.280 nan 0.000 0.538 175 D N -0.235 120.265 120.400 0.167 0.000 2.104 175 D HA -0.205 4.438 4.640 0.005 0.000 0.194 175 D C 0.049 176.321 176.300 -0.046 0.000 0.994 175 D CA 1.573 55.594 54.000 0.036 0.000 0.830 175 D CB -0.151 40.620 40.800 -0.049 0.000 0.959 175 D HN 0.187 nan 8.370 nan 0.000 0.452 176 Y N 0.882 121.202 120.300 0.034 0.000 2.379 176 Y HA 0.253 4.806 4.550 0.005 0.000 0.337 176 Y C 0.635 176.499 175.900 -0.061 0.000 1.238 176 Y CA -0.136 57.969 58.100 0.009 0.000 1.405 176 Y CB 0.434 38.944 38.460 0.083 0.000 1.310 176 Y HN -0.188 nan 8.280 nan 0.000 0.569 177 E N 1.503 121.724 120.200 0.034 0.000 2.216 177 E HA 0.179 4.531 4.350 0.005 0.000 0.279 177 E C -0.980 175.606 176.600 -0.022 0.000 0.997 177 E CA -0.457 55.917 56.400 -0.043 0.000 0.817 177 E CB 0.475 30.071 29.700 -0.173 0.000 1.096 177 E HN 0.421 nan 8.360 nan 0.000 0.393 178 D N 1.222 121.601 120.400 -0.035 0.000 2.802 178 D HA -0.219 4.424 4.640 0.005 0.000 0.229 178 D C -0.899 175.318 176.300 -0.138 0.000 1.203 178 D CA 0.925 54.894 54.000 -0.051 0.000 0.712 178 D CB -1.177 39.622 40.800 -0.002 0.000 0.973 178 D HN 0.453 nan 8.370 nan 0.000 0.407 179 A N 0.915 123.574 122.820 -0.268 0.000 2.347 179 A HA 0.427 4.750 4.320 0.005 0.000 0.287 179 A C 1.646 178.906 177.584 -0.540 0.000 1.199 179 A CA 0.273 51.912 52.037 -0.665 0.000 0.851 179 A CB 0.616 19.001 19.000 -1.024 0.000 1.118 179 A HN 0.341 nan 8.150 nan 0.000 0.525 180 T N 0.730 115.044 114.554 -0.401 0.000 3.051 180 T HA 0.091 4.444 4.350 0.005 0.000 0.269 180 T C 0.237 174.882 174.700 -0.092 0.000 1.127 180 T CA 0.973 62.989 62.100 -0.139 0.000 1.107 180 T CB -0.878 68.001 68.868 0.020 0.000 0.898 180 T HN 0.707 nan 8.240 nan 0.000 0.517 181 F N -0.253 119.653 119.950 -0.074 0.000 2.538 181 F HA 0.900 5.429 4.527 0.004 0.000 0.325 181 F C 0.101 175.812 175.800 -0.148 0.000 1.066 181 F CA -1.977 55.959 58.000 -0.107 0.000 0.946 181 F CB 0.927 39.838 39.000 -0.147 0.000 1.199 181 F HN -0.167 nan 8.300 nan 0.000 0.473 182 E N -0.176 120.054 120.200 0.050 0.000 2.405 182 E HA 0.605 4.958 4.350 0.005 0.000 0.253 182 E C -0.974 175.513 176.600 -0.188 0.000 1.257 182 E CA -0.362 55.936 56.400 -0.170 0.000 0.960 182 E CB 0.913 30.507 29.700 -0.176 0.000 1.077 182 E HN 0.757 nan 8.360 nan 0.000 0.512 183 T N 0.866 115.061 114.554 -0.600 0.000 3.483 183 T HA 0.363 4.716 4.350 0.005 0.000 0.329 183 T C -1.678 172.645 174.700 -0.628 0.000 1.014 183 T CA -0.572 61.307 62.100 -0.369 0.000 1.056 183 T CB 0.047 68.913 68.868 -0.004 0.000 1.090 183 T HN 0.284 nan 8.240 nan 0.000 0.460 184 Y N 0.685 121.022 120.300 0.062 0.000 2.753 184 Y HA 0.777 5.329 4.550 0.004 0.000 0.324 184 Y C 0.545 176.588 175.900 0.238 0.000 1.147 184 Y CA -1.635 56.491 58.100 0.043 0.000 1.173 184 Y CB 0.814 39.267 38.460 -0.011 0.000 1.361 184 Y HN 0.691 nan 8.280 nan 0.000 0.545 185 A N 1.370 124.460 122.820 0.450 0.000 2.451 185 A HA 0.388 4.711 4.320 0.005 0.000 0.266 185 A C -0.580 177.225 177.584 0.368 0.000 1.119 185 A CA -0.258 52.079 52.037 0.500 0.000 0.786 185 A CB -0.524 18.781 19.000 0.508 0.000 1.061 185 A HN 0.617 nan 8.150 nan 0.000 0.503 186 L N 3.424 124.838 121.223 0.317 0.000 2.426 186 L HA 0.467 4.810 4.340 0.005 0.000 0.271 186 L C 1.060 178.030 176.870 0.167 0.000 1.169 186 L CA 1.849 56.822 54.840 0.222 0.000 0.836 186 L CB 0.952 43.151 42.059 0.234 0.000 1.112 186 L HN 0.765 nan 8.230 nan 0.000 0.465 187 T N 0.470 115.071 114.554 0.078 0.000 3.488 187 T HA 0.629 4.982 4.350 0.005 0.000 0.312 187 T C 0.110 174.764 174.700 -0.077 0.000 0.931 187 T CA 0.023 62.082 62.100 -0.068 0.000 0.982 187 T CB -0.416 68.325 68.868 -0.211 0.000 1.198 187 T HN 1.090 nan 8.240 nan 0.000 0.545 188 G N 0.852 109.645 108.800 -0.011 0.000 2.376 188 G HA2 0.499 4.462 3.960 0.005 0.000 0.302 188 G HA3 0.499 4.462 3.960 0.005 0.000 0.302 188 G C -2.043 172.861 174.900 0.008 0.000 1.586 188 G CA -0.934 44.124 45.100 -0.069 0.000 0.907 188 G HN 0.367 nan 8.290 nan 0.000 0.655 189 I N -0.083 120.485 120.570 -0.002 0.000 2.894 189 I HA 0.689 4.862 4.170 0.005 0.000 0.302 189 I C -0.512 175.620 176.117 0.026 0.000 1.188 189 I CA -1.090 60.247 61.300 0.061 0.000 1.014 189 I CB 2.722 40.785 38.000 0.107 0.000 1.242 189 I HN 0.459 nan 8.210 nan 0.000 0.430 190 S N 4.592 120.325 115.700 0.055 0.000 2.689 190 S HA 0.508 4.981 4.470 0.005 0.000 0.274 190 S C -0.572 174.049 174.600 0.034 0.000 1.176 190 S CA -0.466 57.748 58.200 0.024 0.000 1.014 190 S CB 1.328 64.534 63.200 0.010 0.000 1.071 190 S HN 0.400 nan 8.310 nan 0.000 0.478 191 I N 2.467 123.050 120.570 0.021 0.000 2.389 191 I HA 0.168 4.340 4.170 0.005 0.000 0.295 191 I C -0.010 176.111 176.117 0.007 0.000 1.117 191 I CA 0.011 61.322 61.300 0.019 0.000 1.317 191 I CB -0.095 37.911 38.000 0.011 0.000 1.431 191 I HN 0.504 nan 8.210 nan 0.000 0.521 192 c N 6.162 124.767 118.600 0.009 0.000 2.435 192 c HA 0.423 4.996 4.570 0.005 0.000 0.333 192 c C 0.225 174.311 174.090 -0.006 0.000 1.202 192 c CA -0.612 55.715 56.329 -0.003 0.000 1.830 192 c CB 1.306 43.814 42.510 -0.003 0.000 2.326 192 c HN 0.621 nan 8.230 nan 0.000 0.507 193 N N 2.989 121.681 118.700 -0.014 0.000 2.426 193 N HA 0.348 5.091 4.740 0.005 0.000 0.275 193 N C -2.603 172.896 175.510 -0.018 0.000 1.019 193 N CA -1.200 51.842 53.050 -0.014 0.000 0.941 193 N CB 1.297 39.774 38.487 -0.016 0.000 1.123 193 N HN 0.403 nan 8.380 nan 0.000 0.486 194 P HA -0.036 nan 4.420 nan 0.000 0.252 194 P C 0.785 178.071 177.300 -0.023 0.000 1.147 194 P CA 1.002 64.093 63.100 -0.016 0.000 0.779 194 P CB 0.021 31.715 31.700 -0.009 0.000 0.733 195 G N 2.416 111.196 108.800 -0.034 0.000 2.205 195 G HA2 -0.299 3.663 3.960 0.005 0.000 0.261 195 G HA3 -0.299 3.663 3.960 0.005 0.000 0.261 195 G C 0.564 175.436 174.900 -0.046 0.000 0.980 195 G CA 0.203 45.279 45.100 -0.040 0.000 0.632 195 G HN 0.790 nan 8.290 nan 0.000 0.533 196 S N 0.528 116.202 115.700 -0.043 0.000 2.573 196 S HA 0.321 4.794 4.470 0.005 0.000 0.297 196 S C 1.851 176.418 174.600 -0.055 0.000 1.280 196 S CA 0.990 59.164 58.200 -0.043 0.000 1.061 196 S CB 0.540 63.718 63.200 -0.038 0.000 0.812 196 S HN 1.076 nan 8.310 nan 0.000 0.500 197 S N 4.811 120.482 115.700 -0.048 0.000 2.500 197 S HA -0.021 4.452 4.470 0.005 0.000 0.239 197 S C 1.433 175.998 174.600 -0.059 0.000 0.989 197 S CA 0.673 58.842 58.200 -0.053 0.000 0.951 197 S CB -0.328 62.846 63.200 -0.042 0.000 0.759 197 S HN 0.734 nan 8.310 nan 0.000 0.523 198 L N 0.561 121.751 121.223 -0.056 0.000 2.509 198 L HA 0.135 4.477 4.340 0.005 0.000 0.222 198 L C 1.290 178.122 176.870 -0.064 0.000 1.123 198 L CA -0.410 54.395 54.840 -0.059 0.000 0.856 198 L CB -0.339 41.691 42.059 -0.047 0.000 0.985 198 L HN 0.311 nan 8.230 nan 0.000 0.456 199 c N 0.000 118.561 118.600 -0.065 0.000 2.653 199 c HA 0.000 4.573 4.570 0.005 0.000 0.325 199 c CA 0.000 56.298 56.329 -0.051 0.000 1.963 199 c CB 0.000 42.443 42.510 -0.112 0.000 2.134 199 c HN 0.000 nan 8.230 nan 0.000 0.568