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_H 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 0.000 177.300 177.300 -0.001 0.000 1.155 3 P CA 0.000 63.102 63.100 0.004 0.000 0.800 3 P CB 0.000 31.706 31.700 0.009 0.000 0.726 4 G N 1.206 110.002 108.800 -0.005 0.000 2.353 4 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.294 4 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.294 4 G C -0.514 174.369 174.900 -0.028 0.000 1.077 4 G CA 0.036 45.130 45.100 -0.010 0.000 1.098 4 G HN 0.566 nan 8.290 nan 0.000 0.511 5 I N 0.177 120.726 120.570 -0.036 0.000 2.406 5 I HA 0.388 4.557 4.170 -0.001 0.000 0.290 5 I C 0.758 176.841 176.117 -0.057 0.000 0.999 5 I CA -0.868 60.395 61.300 -0.061 0.000 1.124 5 I CB 2.094 40.068 38.000 -0.043 0.000 1.289 5 I HN 0.077 nan 8.210 nan 0.000 0.441 6 V N 7.635 127.500 119.914 -0.083 0.000 2.557 6 V HA -0.007 4.112 4.120 -0.001 0.000 0.301 6 V C 0.255 176.350 176.094 0.001 0.000 1.026 6 V CA 0.416 62.697 62.300 -0.032 0.000 1.137 6 V CB 0.211 32.009 31.823 -0.041 0.000 0.917 6 V HN 0.394 nan 8.190 nan 0.000 0.484 7 I N 8.161 128.731 120.570 -0.000 0.000 2.321 7 I HA 0.371 4.541 4.170 -0.001 0.000 0.291 7 I C -2.038 174.018 176.117 -0.100 0.000 0.998 7 I CA -1.801 59.471 61.300 -0.047 0.000 1.227 7 I CB 1.807 39.773 38.000 -0.057 0.000 1.368 7 I HN 0.501 nan 8.210 nan 0.000 0.466 8 P HA 0.092 nan 4.420 nan 0.000 0.262 8 P C -2.507 174.573 177.300 -0.365 0.000 1.182 8 P CA -0.642 62.137 63.100 -0.536 0.000 0.761 8 P CB -0.148 31.256 31.700 -0.492 0.000 0.795 9 P HA 0.070 nan 4.420 nan 0.000 0.276 9 P C 0.974 178.129 177.300 -0.241 0.000 1.235 9 P CA -0.140 62.833 63.100 -0.211 0.000 0.772 9 P CB 0.476 32.094 31.700 -0.136 0.000 0.871 10 Q N 3.138 122.810 119.800 -0.214 0.000 2.231 10 Q HA -0.330 4.009 4.340 -0.001 0.000 0.217 10 Q C 1.474 177.289 176.000 -0.308 0.000 1.013 10 Q CA 2.096 57.741 55.803 -0.264 0.000 0.917 10 Q CB 0.006 28.615 28.738 -0.215 0.000 0.968 10 Q HN 0.538 nan 8.270 nan 0.000 0.414 11 E N -0.652 119.411 120.200 -0.228 0.000 2.516 11 E HA -0.167 4.182 4.350 -0.001 0.000 0.199 11 E C 1.163 177.654 176.600 -0.182 0.000 1.069 11 E CA 0.556 56.839 56.400 -0.195 0.000 0.876 11 E CB 0.060 29.688 29.700 -0.121 0.000 0.843 11 E HN 0.446 nan 8.360 nan 0.000 0.530 12 Q N 0.480 120.146 119.800 -0.222 0.000 2.389 12 Q HA 0.140 4.479 4.340 -0.001 0.000 0.204 12 Q C 0.970 176.858 176.000 -0.186 0.000 0.944 12 Q CA -0.089 55.594 55.803 -0.201 0.000 0.908 12 Q CB -0.178 28.367 28.738 -0.322 0.000 1.002 12 Q HN 0.330 nan 8.270 nan 0.000 0.493 13 I N 1.697 122.116 120.570 -0.251 0.000 2.836 13 I HA -0.068 4.101 4.170 -0.001 0.000 0.285 13 I C 0.038 176.059 176.117 -0.161 0.000 1.174 13 I CA 0.419 61.574 61.300 -0.242 0.000 1.405 13 I CB 0.863 38.605 38.000 -0.429 0.000 1.385 13 I HN 0.001 nan 8.210 nan 0.000 0.594 14 T N 4.100 118.610 114.554 -0.074 0.000 2.859 14 T HA 0.259 4.608 4.350 -0.001 0.000 0.281 14 T C 0.587 175.281 174.700 -0.010 0.000 1.005 14 T CA -0.440 61.648 62.100 -0.020 0.000 1.025 14 T CB 1.405 70.291 68.868 0.031 0.000 0.977 14 T HN 0.694 nan 8.240 nan 0.000 0.458 15 Q N 0.673 120.459 119.800 -0.025 0.000 2.449 15 Q HA -0.163 4.176 4.340 -0.001 0.000 0.214 15 Q C -0.442 175.256 176.000 -0.503 0.000 0.986 15 Q CA 1.442 57.147 55.803 -0.164 0.000 0.893 15 Q CB -0.503 28.176 28.738 -0.097 0.000 0.940 15 Q HN 0.841 nan 8.270 nan 0.000 0.477 16 H N -1.794 117.339 119.070 0.105 0.000 3.086 16 H HA 0.514 5.069 4.556 -0.001 0.000 0.353 16 H C -0.466 174.924 175.328 0.103 0.000 1.134 16 H CA -0.411 55.702 56.048 0.109 0.000 1.248 16 H CB 1.643 31.448 29.762 0.072 0.000 1.878 16 H HN 0.259 nan 8.280 nan 0.000 0.527 17 G N 0.740 109.666 108.800 0.210 0.000 2.651 17 G HA2 0.420 4.379 3.960 -0.001 0.000 0.260 17 G HA3 0.420 4.379 3.960 -0.001 0.000 0.260 17 G C -0.535 174.396 174.900 0.051 0.000 1.216 17 G CA -0.499 44.668 45.100 0.112 0.000 0.913 17 G HN 0.489 nan 8.290 nan 0.000 0.535 18 S N 1.352 117.041 115.700 -0.017 0.000 2.537 18 S HA 0.628 5.097 4.470 -0.001 0.000 0.301 18 S C -2.391 172.143 174.600 -0.110 0.000 1.092 18 S CA -0.874 57.307 58.200 -0.032 0.000 1.048 18 S CB 2.496 65.695 63.200 -0.002 0.000 1.053 18 S HN 0.584 nan 8.310 nan 0.000 0.501 19 P HA 0.248 nan 4.420 nan 0.000 0.278 19 P C -0.706 176.495 177.300 -0.167 0.000 1.258 19 P CA -0.271 62.626 63.100 -0.337 0.000 0.811 19 P CB 0.087 31.432 31.700 -0.592 0.000 1.063 20 Y N -0.988 119.287 120.300 -0.042 0.000 4.656 20 Y HA -0.272 4.277 4.550 -0.001 0.000 0.221 20 Y C 1.530 177.448 175.900 0.030 0.000 1.045 20 Y CA 1.170 59.273 58.100 0.004 0.000 1.926 20 Y CB -2.973 35.500 38.460 0.021 0.000 1.618 20 Y HN 0.772 nan 8.280 nan 0.000 0.615 21 G N -0.874 107.907 108.800 -0.031 0.000 2.179 21 G HA2 -0.381 3.578 3.960 -0.001 0.000 0.260 21 G HA3 -0.381 3.578 3.960 -0.001 0.000 0.260 21 G C 0.377 175.261 174.900 -0.026 0.000 0.977 21 G CA 0.076 44.992 45.100 -0.308 0.000 0.641 21 G HN 0.447 nan 8.290 nan 0.000 0.533 22 R N 0.762 121.321 120.500 0.098 0.000 2.891 22 R HA 0.371 4.710 4.340 -0.001 0.000 0.248 22 R C 0.463 176.799 176.300 0.060 0.000 1.439 22 R CA -0.200 55.970 56.100 0.117 0.000 1.288 22 R CB -1.023 29.363 30.300 0.143 0.000 1.212 22 R HN 0.320 nan 8.270 nan 0.000 0.605 23 c N 2.410 121.031 118.600 0.035 0.000 2.657 23 c HA 0.183 4.752 4.570 -0.001 0.000 0.420 23 c C 1.417 175.528 174.090 0.035 0.000 1.323 23 c CA -0.299 56.045 56.329 0.025 0.000 1.894 23 c CB -0.044 42.486 42.510 0.033 0.000 2.681 23 c HN 0.786 nan 8.230 nan 0.000 0.613 24 A N 4.600 127.438 122.820 0.030 0.000 2.366 24 A HA 0.237 4.556 4.320 -0.001 0.000 0.250 24 A C 0.467 178.054 177.584 0.005 0.000 1.099 24 A CA -0.135 51.914 52.037 0.020 0.000 0.794 24 A CB 0.124 19.137 19.000 0.022 0.000 1.056 24 A HN 0.928 nan 8.150 nan 0.000 0.499 25 N N 0.553 119.244 118.700 -0.015 0.000 2.492 25 N HA 0.136 4.876 4.740 -0.001 0.000 0.260 25 N C 0.042 175.531 175.510 -0.035 0.000 1.215 25 N CA 0.521 53.545 53.050 -0.042 0.000 0.923 25 N CB 0.542 38.984 38.487 -0.075 0.000 1.092 25 N HN 0.617 nan 8.380 nan 0.000 0.448 26 K N -2.327 118.048 120.400 -0.042 0.000 3.446 26 K HA -0.174 4.145 4.320 -0.001 0.000 0.312 26 K C -0.136 176.473 176.600 0.015 0.000 1.329 26 K CA 1.125 57.400 56.287 -0.019 0.000 0.935 26 K CB -1.823 30.667 32.500 -0.016 0.000 1.281 26 K HN 0.861 nan 8.250 nan 0.000 0.457 27 T N -1.808 112.754 114.554 0.012 0.000 2.883 27 T HA 0.694 5.043 4.350 -0.001 0.000 0.301 27 T C -1.154 173.560 174.700 0.023 0.000 1.158 27 T CA -1.025 61.090 62.100 0.026 0.000 1.007 27 T CB 2.919 71.802 68.868 0.025 0.000 1.186 27 T HN 0.299 nan 8.240 nan 0.000 0.499 28 R N 1.184 121.701 120.500 0.029 0.000 2.707 28 R HA 0.713 5.053 4.340 -0.001 0.000 0.272 28 R C -0.728 175.600 176.300 0.046 0.000 1.011 28 R CA -0.522 55.597 56.100 0.031 0.000 0.893 28 R CB 1.669 31.974 30.300 0.007 0.000 1.233 28 R HN 1.072 nan 8.270 nan 0.000 0.464 29 A N 2.790 125.660 122.820 0.083 0.000 2.561 29 A HA 0.192 4.511 4.320 -0.001 0.000 0.234 29 A C -0.119 177.537 177.584 0.121 0.000 1.055 29 A CA -0.257 51.858 52.037 0.129 0.000 0.756 29 A CB 0.037 19.199 19.000 0.270 0.000 0.986 29 A HN 0.554 nan 8.150 nan 0.000 0.505 30 L N 2.436 123.738 121.223 0.130 0.000 2.395 30 L HA 0.484 4.823 4.340 -0.001 0.000 0.269 30 L C 0.938 177.897 176.870 0.148 0.000 1.133 30 L CA 0.630 55.523 54.840 0.087 0.000 0.812 30 L CB 1.044 43.130 42.059 0.046 0.000 1.125 30 L HN 0.872 nan 8.230 nan 0.000 0.452 31 T N 1.225 115.845 114.554 0.109 0.000 2.881 31 T HA 0.358 4.707 4.350 -0.001 0.000 0.278 31 T C 1.293 176.058 174.700 0.109 0.000 0.982 31 T CA -0.672 61.529 62.100 0.167 0.000 0.989 31 T CB 1.113 70.067 68.868 0.145 0.000 1.058 31 T HN 0.338 nan 8.240 nan 0.000 0.529 32 V N 1.045 121.032 119.914 0.123 0.000 2.307 32 V HA -0.110 4.009 4.120 -0.001 0.000 0.245 32 V C 2.934 179.058 176.094 0.051 0.000 1.045 32 V CA 2.337 64.689 62.300 0.086 0.000 1.024 32 V CB -1.352 30.525 31.823 0.090 0.000 0.651 32 V HN 1.086 nan 8.190 nan 0.000 0.449 33 A N -0.879 121.975 122.820 0.056 0.000 2.070 33 A HA -0.220 4.099 4.320 -0.001 0.000 0.220 33 A C 2.102 179.690 177.584 0.006 0.000 1.159 33 A CA 1.841 53.898 52.037 0.032 0.000 0.656 33 A CB -0.344 18.680 19.000 0.039 0.000 0.800 33 A HN 0.677 nan 8.150 nan 0.000 0.453 34 E N -1.186 119.013 120.200 -0.001 0.000 2.127 34 E HA -0.003 4.347 4.350 -0.001 0.000 0.191 34 E C 1.857 178.417 176.600 -0.066 0.000 0.964 34 E CA 0.504 56.883 56.400 -0.035 0.000 0.832 34 E CB -0.146 29.530 29.700 -0.040 0.000 0.790 34 E HN 0.453 nan 8.360 nan 0.000 0.465 35 L N 1.781 122.959 121.223 -0.075 0.000 1.994 35 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 35 L C 2.067 178.877 176.870 -0.099 0.000 1.071 35 L CA 1.763 56.523 54.840 -0.134 0.000 0.745 35 L CB -0.359 41.591 42.059 -0.182 0.000 0.892 35 L HN -0.057 nan 8.230 nan 0.000 0.431 36 R N -0.468 120.001 120.500 -0.051 0.000 2.154 36 R HA -0.225 4.115 4.340 -0.001 0.000 0.236 36 R C 2.090 178.370 176.300 -0.032 0.000 1.121 36 R CA 1.741 57.826 56.100 -0.025 0.000 0.915 36 R CB -1.532 28.769 30.300 0.002 0.000 0.856 36 R HN 0.595 nan 8.270 nan 0.000 0.431 37 G N -0.122 108.660 108.800 -0.031 0.000 2.527 37 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.219 37 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.219 37 G C 0.423 175.294 174.900 -0.048 0.000 1.117 37 G CA 0.581 45.661 45.100 -0.033 0.000 0.759 37 G HN 0.304 nan 8.290 nan 0.000 0.556 38 S N -0.274 115.384 115.700 -0.069 0.000 2.474 38 S HA 0.541 5.010 4.470 -0.001 0.000 0.320 38 S C 1.570 176.122 174.600 -0.080 0.000 1.067 38 S CA 0.102 58.252 58.200 -0.084 0.000 1.127 38 S CB 0.883 64.011 63.200 -0.120 0.000 0.971 38 S HN 0.226 nan 8.310 nan 0.000 0.472 39 G N 3.840 112.605 108.800 -0.057 0.000 2.511 39 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.216 39 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.216 39 G C 0.851 175.720 174.900 -0.052 0.000 1.218 39 G CA 1.241 46.314 45.100 -0.044 0.000 0.788 39 G HN 0.710 nan 8.290 nan 0.000 0.560 40 D N 0.238 120.604 120.400 -0.057 0.000 2.218 40 D HA -0.155 4.484 4.640 -0.001 0.000 0.194 40 D C 2.462 178.726 176.300 -0.060 0.000 1.007 40 D CA 0.834 54.800 54.000 -0.056 0.000 0.879 40 D CB -0.200 40.554 40.800 -0.078 0.000 0.918 40 D HN 0.316 nan 8.370 nan 0.000 0.449 41 L N -0.174 120.982 121.223 -0.111 0.000 2.005 41 L HA -0.194 4.146 4.340 -0.001 0.000 0.207 41 L C 2.536 179.329 176.870 -0.129 0.000 1.072 41 L CA 1.194 55.942 54.840 -0.154 0.000 0.744 41 L CB -0.388 41.532 42.059 -0.231 0.000 0.895 41 L HN 0.040 nan 8.230 nan 0.000 0.433 42 Q N -0.156 119.563 119.800 -0.135 0.000 2.077 42 Q HA -0.278 4.061 4.340 -0.001 0.000 0.206 42 Q C 2.101 178.083 176.000 -0.030 0.000 0.989 42 Q CA 2.046 57.781 55.803 -0.114 0.000 0.853 42 Q CB -0.063 28.641 28.738 -0.056 0.000 0.907 42 Q HN 0.453 nan 8.270 nan 0.000 0.418 43 E N -0.504 119.694 120.200 -0.003 0.000 2.012 43 E HA -0.265 4.084 4.350 -0.001 0.000 0.197 43 E C 1.741 178.367 176.600 0.044 0.000 1.007 43 E CA 1.404 57.820 56.400 0.027 0.000 0.816 43 E CB -0.364 29.348 29.700 0.019 0.000 0.762 43 E HN 0.345 nan 8.360 nan 0.000 0.451 44 Y N 1.681 121.933 120.300 -0.080 0.000 2.038 44 Y HA -0.353 4.197 4.550 -0.000 0.000 0.266 44 Y C 2.069 177.918 175.900 -0.085 0.000 1.220 44 Y CA 2.047 60.096 58.100 -0.086 0.000 1.107 44 Y CB -0.512 37.856 38.460 -0.154 0.000 0.932 44 Y HN 0.011 nan 8.280 nan 0.000 0.500 45 L N -0.325 120.839 121.223 -0.099 0.000 2.012 45 L HA -0.268 4.072 4.340 -0.001 0.000 0.210 45 L C 2.740 179.588 176.870 -0.036 0.000 1.073 45 L CA 1.926 56.663 54.840 -0.172 0.000 0.748 45 L CB -0.779 41.090 42.059 -0.317 0.000 0.891 45 L HN 0.255 nan 8.230 nan 0.000 0.431 46 R N -0.313 120.214 120.500 0.046 0.000 2.103 46 R HA -0.263 4.076 4.340 -0.001 0.000 0.234 46 R C 2.448 178.744 176.300 -0.006 0.000 1.132 46 R CA 1.989 58.127 56.100 0.064 0.000 0.925 46 R CB -0.564 29.783 30.300 0.078 0.000 0.842 46 R HN 0.388 nan 8.270 nan 0.000 0.430 47 H N -0.198 118.814 119.070 -0.097 0.000 2.563 47 H HA -0.003 4.553 4.556 -0.001 0.000 0.272 47 H C 0.780 176.005 175.328 -0.172 0.000 1.005 47 H CA 0.895 56.873 56.048 -0.117 0.000 1.171 47 H CB 0.496 30.195 29.762 -0.106 0.000 1.351 47 H HN 0.159 nan 8.280 nan 0.000 0.602 48 V N 0.514 120.258 119.914 -0.282 0.000 3.432 48 V HA 0.079 4.198 4.120 -0.001 0.000 0.298 48 V C 0.012 176.006 176.094 -0.167 0.000 1.464 48 V CA 0.381 62.495 62.300 -0.311 0.000 1.046 48 V CB 0.825 32.347 31.823 -0.502 0.000 0.887 48 V HN 0.241 nan 8.190 nan 0.000 0.441 49 T N 3.536 118.032 114.554 -0.096 0.000 2.770 49 T HA 0.500 4.849 4.350 -0.001 0.000 0.297 49 T C -0.057 174.658 174.700 0.025 0.000 0.997 49 T CA -0.440 61.684 62.100 0.040 0.000 0.949 49 T CB 0.889 69.826 68.868 0.115 0.000 0.941 49 T HN 0.120 nan 8.240 nan 0.000 0.457 50 R N 1.611 122.133 120.500 0.036 0.000 2.608 50 R HA 0.807 5.146 4.340 -0.001 0.000 0.255 50 R C 1.004 177.306 176.300 0.004 0.000 1.086 50 R CA -0.307 55.780 56.100 -0.022 0.000 1.125 50 R CB 0.333 30.610 30.300 -0.038 0.000 1.193 50 R HN 0.920 nan 8.270 nan 0.000 0.553 51 G N 0.134 108.882 108.800 -0.088 0.000 2.752 51 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.234 51 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.234 51 G C -0.882 173.979 174.900 -0.065 0.000 1.367 51 G CA -0.121 44.921 45.100 -0.096 0.000 0.879 51 G HN 0.683 nan 8.290 nan 0.000 0.563 52 W N 1.524 122.877 121.300 0.088 0.000 1.889 52 W HA 0.542 5.200 4.660 -0.003 0.000 0.373 52 W C 0.758 177.522 176.519 0.409 0.000 0.663 52 W CA -0.223 57.266 57.345 0.240 0.000 2.177 52 W CB 0.348 29.836 29.460 0.047 0.000 1.819 52 W HN 0.542 nan 8.180 nan 0.000 0.505 53 S N 1.628 117.554 115.700 0.376 0.000 2.562 53 S HA 0.525 4.995 4.470 -0.001 0.000 0.275 53 S C -0.154 174.334 174.600 -0.186 0.000 1.281 53 S CA -0.372 57.823 58.200 -0.008 0.000 1.045 53 S CB 1.368 64.515 63.200 -0.088 0.000 0.962 53 S HN 0.077 nan 8.310 nan 0.000 0.503 54 I N 3.121 123.436 120.570 -0.425 0.000 2.466 54 I HA 0.452 4.622 4.170 -0.001 0.000 0.289 54 I C -1.348 174.541 176.117 -0.380 0.000 1.026 54 I CA -0.551 60.569 61.300 -0.299 0.000 1.078 54 I CB 1.412 39.241 38.000 -0.285 0.000 1.249 54 I HN 0.468 nan 8.210 nan 0.000 0.429 55 F N 3.656 123.570 119.950 -0.059 0.000 2.538 55 F HA 0.695 5.221 4.527 -0.001 0.000 0.325 55 F C 0.540 176.283 175.800 -0.094 0.000 1.066 55 F CA -0.993 56.907 58.000 -0.167 0.000 0.946 55 F CB 1.473 40.212 39.000 -0.434 0.000 1.199 55 F HN 0.365 nan 8.300 nan 0.000 0.473 56 A N 3.251 126.068 122.820 -0.006 0.000 2.320 56 A HA 0.715 5.034 4.320 -0.001 0.000 0.287 56 A C -0.626 176.985 177.584 0.045 0.000 1.181 56 A CA -0.365 51.677 52.037 0.007 0.000 0.831 56 A CB 0.120 19.064 19.000 -0.093 0.000 1.102 56 A HN 0.782 nan 8.150 nan 0.000 0.513 57 L N 1.168 122.487 121.223 0.162 0.000 2.304 57 L HA 0.310 4.649 4.340 -0.001 0.000 0.268 57 L C 1.319 178.345 176.870 0.259 0.000 1.010 57 L CA -0.731 54.240 54.840 0.218 0.000 0.813 57 L CB 0.903 43.101 42.059 0.232 0.000 1.315 57 L HN 0.949 nan 8.230 nan 0.000 0.445 58 Y N 1.875 122.301 120.300 0.211 0.000 2.014 58 Y HA -0.306 4.243 4.550 -0.001 0.000 0.272 58 Y C 1.474 177.530 175.900 0.259 0.000 1.164 58 Y CA 2.250 60.536 58.100 0.311 0.000 1.114 58 Y CB -0.049 38.532 38.460 0.202 0.000 0.961 58 Y HN 0.737 nan 8.280 nan 0.000 0.489 59 D N -0.359 120.023 120.400 -0.030 0.000 2.643 59 D HA 0.434 5.074 4.640 -0.001 0.000 0.244 59 D C 0.421 176.723 176.300 0.002 0.000 1.257 59 D CA 0.599 54.510 54.000 -0.147 0.000 0.831 59 D CB 0.130 40.894 40.800 -0.061 0.000 1.043 59 D HN 0.463 nan 8.370 nan 0.000 0.488 60 G N -0.603 108.235 108.800 0.064 0.000 2.428 60 G HA2 0.516 4.476 3.960 -0.001 0.000 0.304 60 G HA3 0.516 4.476 3.960 -0.001 0.000 0.304 60 G C -1.325 173.650 174.900 0.124 0.000 1.303 60 G CA -0.470 44.681 45.100 0.084 0.000 0.825 60 G HN 0.253 nan 8.290 nan 0.000 0.484 61 T N -2.501 112.131 114.554 0.129 0.000 2.893 61 T HA 0.621 4.970 4.350 -0.001 0.000 0.291 61 T C -1.602 173.248 174.700 0.251 0.000 1.028 61 T CA -0.612 61.583 62.100 0.160 0.000 0.995 61 T CB 2.386 71.298 68.868 0.073 0.000 1.051 61 T HN 1.023 nan 8.240 nan 0.000 0.470 62 Y N 2.772 123.176 120.300 0.174 0.000 2.447 62 Y HA 0.549 5.099 4.550 -0.001 0.000 0.325 62 Y C -1.444 174.591 175.900 0.225 0.000 0.976 62 Y CA -2.047 56.178 58.100 0.209 0.000 1.280 62 Y CB 0.238 38.886 38.460 0.315 0.000 1.104 62 Y HN 0.605 nan 8.280 nan 0.000 0.486 63 L N 6.834 127.903 121.223 -0.257 0.000 2.363 63 L HA 0.534 4.873 4.340 -0.001 0.000 0.286 63 L C 0.897 177.479 176.870 -0.481 0.000 1.106 63 L CA 0.261 54.843 54.840 -0.429 0.000 0.859 63 L CB 0.055 41.817 42.059 -0.494 0.000 1.223 63 L HN 0.752 nan 8.230 nan 0.000 0.446 64 G N 0.701 109.291 108.800 -0.349 0.000 2.736 64 G HA2 0.657 4.617 3.960 -0.001 0.000 0.229 64 G HA3 0.657 4.617 3.960 -0.001 0.000 0.229 64 G C 0.483 175.437 174.900 0.089 0.000 1.380 64 G CA -0.223 44.703 45.100 -0.291 0.000 1.040 64 G HN 0.887 nan 8.290 nan 0.000 0.568 65 G N -0.207 108.634 108.800 0.068 0.000 2.634 65 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.309 65 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.309 65 G C 1.056 175.910 174.900 -0.077 0.000 1.265 65 G CA 1.166 46.273 45.100 0.011 0.000 0.998 65 G HN 0.791 nan 8.290 nan 0.000 0.551 66 E N -0.161 119.858 120.200 -0.302 0.000 2.393 66 E HA -0.048 4.301 4.350 -0.001 0.000 0.201 66 E C 2.052 178.463 176.600 -0.315 0.000 1.025 66 E CA 1.479 57.491 56.400 -0.647 0.000 0.856 66 E CB -0.285 28.300 29.700 -1.860 0.000 0.771 66 E HN 0.577 nan 8.360 nan 0.000 0.526 67 Y N -1.717 118.569 120.300 -0.024 0.000 2.546 67 Y HA 0.120 4.669 4.550 -0.001 0.000 0.287 67 Y C 1.928 177.852 175.900 0.039 0.000 1.158 67 Y CA 0.697 58.879 58.100 0.137 0.000 1.307 67 Y CB 0.481 39.026 38.460 0.142 0.000 1.036 67 Y HN 0.157 nan 8.280 nan 0.000 0.532 68 G N -0.840 108.030 108.800 0.117 0.000 2.475 68 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.209 68 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.209 68 G C 0.796 175.728 174.900 0.054 0.000 1.127 68 G CA -0.266 44.876 45.100 0.070 0.000 0.681 68 G HN 1.038 nan 8.290 nan 0.000 0.517 69 G N -1.043 107.762 108.800 0.007 0.000 2.678 69 G HA2 0.349 4.308 3.960 -0.001 0.000 0.175 69 G HA3 0.349 4.308 3.960 -0.001 0.000 0.175 69 G C -0.265 174.722 174.900 0.145 0.000 1.078 69 G CA 0.265 45.377 45.100 0.020 0.000 0.864 69 G HN 1.483 nan 8.290 nan 0.000 0.521 70 V N 1.354 121.275 119.914 0.012 0.000 2.509 70 V HA 0.568 4.687 4.120 -0.001 0.000 0.284 70 V C 0.839 177.057 176.094 0.207 0.000 1.047 70 V CA -0.441 61.923 62.300 0.108 0.000 0.952 70 V CB 1.781 33.647 31.823 0.072 0.000 0.988 70 V HN 0.405 nan 8.190 nan 0.000 0.469 71 I N 4.892 125.590 120.570 0.213 0.000 2.359 71 I HA 0.355 4.524 4.170 -0.001 0.000 0.284 71 I C 0.140 176.338 176.117 0.135 0.000 1.018 71 I CA -0.331 61.103 61.300 0.223 0.000 1.173 71 I CB 0.951 39.057 38.000 0.176 0.000 1.326 71 I HN 0.540 nan 8.210 nan 0.000 0.462 72 K N 4.698 125.172 120.400 0.123 0.000 2.183 72 K HA 0.290 4.609 4.320 -0.001 0.000 0.274 72 K C -0.853 175.792 176.600 0.075 0.000 1.009 72 K CA -0.808 55.527 56.287 0.080 0.000 0.888 72 K CB 1.063 33.596 32.500 0.055 0.000 1.078 72 K HN 0.363 nan 8.250 nan 0.000 0.459 73 D N 1.201 121.636 120.400 0.058 0.000 2.414 73 D HA 0.161 4.800 4.640 -0.001 0.000 0.242 73 D C 0.584 176.905 176.300 0.036 0.000 1.129 73 D CA 0.379 54.408 54.000 0.049 0.000 0.885 73 D CB 1.376 42.200 40.800 0.040 0.000 1.198 73 D HN 0.639 nan 8.370 nan 0.000 0.437 74 G N 0.292 109.108 108.800 0.027 0.000 3.356 74 G HA2 0.589 4.548 3.960 -0.001 0.000 0.178 74 G HA3 0.589 4.548 3.960 -0.001 0.000 0.178 74 G C -0.672 174.213 174.900 -0.024 0.000 1.175 74 G CA -0.247 44.856 45.100 0.005 0.000 0.840 74 G HN 0.446 nan 8.290 nan 0.000 0.658 75 T N 1.690 116.205 114.554 -0.065 0.000 2.956 75 T HA 0.530 4.880 4.350 -0.001 0.000 0.312 75 T C -2.920 171.643 174.700 -0.228 0.000 1.151 75 T CA -0.577 61.459 62.100 -0.107 0.000 1.024 75 T CB 2.218 71.037 68.868 -0.082 0.000 1.140 75 T HN 0.306 nan 8.240 nan 0.000 0.473 76 P HA 0.110 nan 4.420 nan 0.000 0.257 76 P C 0.984 177.945 177.300 -0.565 0.000 1.189 76 P CA 0.982 63.710 63.100 -0.620 0.000 0.780 76 P CB -0.002 31.511 31.700 -0.313 0.000 0.772 77 G N 3.921 112.273 108.800 -0.747 0.000 2.270 77 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.268 77 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.268 77 G C 1.248 175.827 174.900 -0.535 0.000 0.982 77 G CA 0.470 44.951 45.100 -1.031 0.000 0.628 77 G HN 0.713 nan 8.290 nan 0.000 0.544 78 G N 0.223 108.866 108.800 -0.263 0.000 2.537 78 G HA2 0.275 4.235 3.960 -0.001 0.000 0.220 78 G HA3 0.275 4.235 3.960 -0.001 0.000 0.220 78 G C 1.128 176.029 174.900 0.002 0.000 1.111 78 G CA 1.795 46.828 45.100 -0.111 0.000 0.748 78 G HN 1.793 nan 8.290 nan 0.000 0.564 79 A N -0.453 122.434 122.820 0.112 0.000 2.749 79 A HA 0.614 4.933 4.320 -0.001 0.000 0.299 79 A C 0.529 178.274 177.584 0.269 0.000 1.105 79 A CA -0.542 51.582 52.037 0.145 0.000 0.987 79 A CB 0.097 19.157 19.000 0.100 0.000 1.180 79 A HN 0.102 nan 8.150 nan 0.000 0.528 80 F N 0.983 120.918 119.950 -0.026 0.000 2.804 80 F HA 0.061 4.588 4.527 -0.001 0.000 0.303 80 F C 1.112 176.902 175.800 -0.016 0.000 1.154 80 F CA 0.043 58.036 58.000 -0.011 0.000 1.401 80 F CB 0.190 39.198 39.000 0.012 0.000 1.106 80 F HN 0.443 nan 8.300 nan 0.000 0.568 81 D N -0.342 120.134 120.400 0.126 0.000 2.305 81 D HA -0.041 4.598 4.640 -0.001 0.000 0.206 81 D C 1.056 177.345 176.300 -0.018 0.000 0.974 81 D CA 0.329 54.359 54.000 0.050 0.000 0.871 81 D CB -0.332 40.486 40.800 0.030 0.000 0.947 81 D HN 0.164 nan 8.370 nan 0.000 0.516 82 L N 0.943 122.141 121.223 -0.041 0.000 2.492 82 L HA 0.030 4.370 4.340 -0.001 0.000 0.280 82 L C 1.917 178.690 176.870 -0.161 0.000 1.240 82 L CA -0.114 54.660 54.840 -0.111 0.000 0.831 82 L CB 0.539 42.519 42.059 -0.130 0.000 1.100 82 L HN -0.098 nan 8.230 nan 0.000 0.505 83 K N -0.019 120.261 120.400 -0.200 0.000 2.362 83 K HA -0.022 4.297 4.320 -0.001 0.000 0.200 83 K C -0.194 176.260 176.600 -0.242 0.000 1.046 83 K CA 0.831 56.983 56.287 -0.226 0.000 0.952 83 K CB 0.233 32.610 32.500 -0.204 0.000 0.753 83 K HN 0.721 nan 8.250 nan 0.000 0.466 84 T N 0.533 114.939 114.554 -0.248 0.000 3.071 84 T HA 0.200 4.550 4.350 -0.001 0.000 0.311 84 T C -1.265 173.275 174.700 -0.267 0.000 1.042 84 T CA -0.715 61.255 62.100 -0.216 0.000 1.028 84 T CB 2.050 70.845 68.868 -0.122 0.000 1.068 84 T HN -0.099 nan 8.240 nan 0.000 0.451 85 T N 2.863 117.247 114.554 -0.284 0.000 2.855 85 T HA 0.587 4.937 4.350 -0.001 0.000 0.281 85 T C -0.561 173.995 174.700 -0.241 0.000 1.007 85 T CA -0.577 61.332 62.100 -0.318 0.000 1.009 85 T CB 0.491 69.100 68.868 -0.431 0.000 0.983 85 T HN 0.305 nan 8.240 nan 0.000 0.455 86 F N 2.040 121.991 119.950 0.001 0.000 2.444 86 F HA 0.342 4.868 4.527 -0.002 0.000 0.360 86 F C 0.630 176.410 175.800 -0.033 0.000 1.106 86 F CA -1.144 56.845 58.000 -0.019 0.000 1.170 86 F CB -0.129 38.839 39.000 -0.054 0.000 1.113 86 F HN 0.478 nan 8.300 nan 0.000 0.521 87 c N 5.302 123.999 118.600 0.163 0.000 2.376 87 c HA 0.699 5.268 4.570 -0.001 0.000 0.335 87 c C 0.165 174.279 174.090 0.039 0.000 1.229 87 c CA -0.937 55.438 56.329 0.077 0.000 1.867 87 c CB 1.140 43.681 42.510 0.051 0.000 2.319 87 c HN 0.655 nan 8.230 nan 0.000 0.515 88 I N 2.134 122.709 120.570 0.009 0.000 2.648 88 I HA 0.504 4.673 4.170 -0.001 0.000 0.304 88 I C -0.074 176.035 176.117 -0.013 0.000 1.009 88 I CA -0.658 60.617 61.300 -0.040 0.000 1.114 88 I CB 1.245 39.199 38.000 -0.077 0.000 1.293 88 I HN 0.630 nan 8.210 nan 0.000 0.449 89 M N 3.683 123.268 119.600 -0.025 0.000 2.291 89 M HA 0.241 4.720 4.480 -0.001 0.000 0.324 89 M C 0.867 177.222 176.300 0.092 0.000 1.148 89 M CA -0.214 55.102 55.300 0.027 0.000 1.104 89 M CB 1.305 33.917 32.600 0.019 0.000 1.483 89 M HN 0.759 nan 8.290 nan 0.000 0.467 90 T N -3.166 111.481 114.554 0.155 0.000 3.014 90 T HA 0.120 4.469 4.350 -0.001 0.000 0.250 90 T C 0.591 175.517 174.700 0.378 0.000 1.060 90 T CA 0.016 62.280 62.100 0.273 0.000 1.040 90 T CB -0.128 68.850 68.868 0.184 0.000 0.971 90 T HN 0.624 nan 8.240 nan 0.000 0.497 91 T N 2.616 117.347 114.554 0.295 0.000 2.829 91 T HA 0.608 4.958 4.350 -0.001 0.000 0.282 91 T C -0.447 174.365 174.700 0.186 0.000 0.990 91 T CA -0.698 61.573 62.100 0.285 0.000 1.028 91 T CB 1.652 70.678 68.868 0.264 0.000 0.951 91 T HN 0.123 nan 8.240 nan 0.000 0.460 92 R N 2.379 122.934 120.500 0.091 0.000 2.514 92 R HA 0.290 4.630 4.340 -0.001 0.000 0.296 92 R C -1.028 175.274 176.300 0.003 0.000 1.012 92 R CA -0.867 55.286 56.100 0.089 0.000 0.897 92 R CB 1.279 31.693 30.300 0.190 0.000 1.184 92 R HN 0.464 nan 8.270 nan 0.000 0.440 93 N N 1.691 120.402 118.700 0.019 0.000 2.605 93 N HA 0.025 4.764 4.740 -0.001 0.000 0.258 93 N C 0.726 176.240 175.510 0.007 0.000 1.156 93 N CA 0.248 53.299 53.050 0.002 0.000 1.008 93 N CB 1.233 39.727 38.487 0.012 0.000 1.354 93 N HN 0.474 nan 8.380 nan 0.000 0.509 94 T N 1.119 115.675 114.554 0.002 0.000 2.760 94 T HA -0.172 4.177 4.350 -0.001 0.000 0.269 94 T C 1.413 176.121 174.700 0.013 0.000 1.047 94 T CA 1.830 63.941 62.100 0.019 0.000 1.139 94 T CB -0.238 68.648 68.868 0.031 0.000 0.855 94 T HN 0.792 nan 8.240 nan 0.000 0.471 95 G N 0.282 109.086 108.800 0.006 0.000 2.205 95 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.261 95 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.261 95 G C 0.124 175.028 174.900 0.007 0.000 0.980 95 G CA 0.394 45.498 45.100 0.006 0.000 0.632 95 G HN 0.555 nan 8.290 nan 0.000 0.533 96 Q N 1.109 120.911 119.800 0.004 0.000 2.584 96 Q HA 0.398 4.737 4.340 -0.001 0.000 0.218 96 Q C -1.806 174.205 176.000 0.018 0.000 1.079 96 Q CA -0.666 55.140 55.803 0.005 0.000 1.008 96 Q CB 0.415 29.145 28.738 -0.013 0.000 1.267 96 Q HN 0.397 nan 8.270 nan 0.000 0.586 97 P HA 0.107 nan 4.420 nan 0.000 0.281 97 P C -1.307 176.029 177.300 0.059 0.000 1.249 97 P CA -0.187 62.934 63.100 0.034 0.000 0.810 97 P CB 0.801 32.515 31.700 0.023 0.000 1.008 98 A N 1.579 124.440 122.820 0.068 0.000 2.810 98 A HA 0.199 4.518 4.320 -0.001 0.000 0.247 98 A C 1.090 178.719 177.584 0.076 0.000 1.576 98 A CA 0.003 52.108 52.037 0.112 0.000 1.294 98 A CB -1.726 17.368 19.000 0.157 0.000 0.976 98 A HN 0.660 nan 8.150 nan 0.000 0.631 99 T N -2.059 112.512 114.554 0.029 0.000 2.788 99 T HA 0.255 4.605 4.350 -0.001 0.000 0.287 99 T C -0.048 174.576 174.700 -0.127 0.000 1.007 99 T CA -0.603 61.453 62.100 -0.074 0.000 1.005 99 T CB 0.951 69.723 68.868 -0.160 0.000 1.012 99 T HN 0.394 nan 8.240 nan 0.000 0.530 100 D N -0.095 120.194 120.400 -0.185 0.000 2.264 100 D HA 0.176 4.815 4.640 -0.001 0.000 0.249 100 D C -0.785 175.271 176.300 -0.407 0.000 1.070 100 D CA -0.336 53.594 54.000 -0.116 0.000 0.912 100 D CB 0.581 41.402 40.800 0.035 0.000 1.193 100 D HN 0.627 nan 8.370 nan 0.000 0.427 101 H N 2.328 121.362 119.070 -0.060 0.000 2.759 101 H HA 0.240 4.795 4.556 -0.001 0.000 0.354 101 H C -0.972 174.189 175.328 -0.279 0.000 1.074 101 H CA -0.560 55.333 56.048 -0.258 0.000 1.226 101 H CB 1.541 31.212 29.762 -0.152 0.000 1.648 101 H HN 0.421 nan 8.280 nan 0.000 0.529 102 Y N 0.242 120.269 120.300 -0.456 0.000 2.576 102 Y HA 0.634 5.184 4.550 -0.001 0.000 0.346 102 Y C -1.894 173.567 175.900 -0.733 0.000 1.018 102 Y CA -1.393 56.367 58.100 -0.567 0.000 1.050 102 Y CB 1.147 39.029 38.460 -0.964 0.000 1.280 102 Y HN 0.300 nan 8.280 nan 0.000 0.474 103 Y N 0.483 120.773 120.300 -0.016 0.000 2.346 103 Y HA 0.627 5.177 4.550 -0.001 0.000 0.332 103 Y C -0.232 175.692 175.900 0.040 0.000 0.985 103 Y CA -1.110 56.984 58.100 -0.011 0.000 1.112 103 Y CB 2.330 40.755 38.460 -0.059 0.000 1.170 103 Y HN 0.730 nan 8.280 nan 0.000 0.447 104 S N 1.253 117.042 115.700 0.149 0.000 2.672 104 S HA 0.205 4.675 4.470 -0.001 0.000 0.276 104 S C 0.632 175.293 174.600 0.102 0.000 1.207 104 S CA -0.572 57.695 58.200 0.111 0.000 1.002 104 S CB 0.765 64.019 63.200 0.090 0.000 0.998 104 S HN 0.882 nan 8.310 nan 0.000 0.542 105 N N -0.804 117.945 118.700 0.081 0.000 2.778 105 N HA -0.193 4.546 4.740 -0.001 0.000 0.249 105 N C -0.017 175.552 175.510 0.098 0.000 1.069 105 N CA 0.831 53.926 53.050 0.075 0.000 0.831 105 N CB -1.537 36.986 38.487 0.059 0.000 1.142 105 N HN 0.523 nan 8.380 nan 0.000 0.573 106 V N -2.906 117.088 119.914 0.134 0.000 3.185 106 V HA 0.576 4.695 4.120 -0.001 0.000 0.305 106 V C 0.752 176.984 176.094 0.231 0.000 1.090 106 V CA 0.366 62.781 62.300 0.192 0.000 1.107 106 V CB 1.627 33.589 31.823 0.232 0.000 1.061 106 V HN 0.184 nan 8.190 nan 0.000 0.480 107 T N 2.440 117.125 114.554 0.219 0.000 2.930 107 T HA 0.673 5.022 4.350 -0.001 0.000 0.313 107 T C 0.044 174.717 174.700 -0.045 0.000 1.019 107 T CA 0.237 62.401 62.100 0.106 0.000 1.004 107 T CB 0.949 69.827 68.868 0.016 0.000 0.987 107 T HN 1.327 nan 8.240 nan 0.000 0.456 108 A N 3.662 126.356 122.820 -0.210 0.000 2.566 108 A HA 0.532 4.852 4.320 -0.001 0.000 0.245 108 A C 0.935 178.383 177.584 -0.227 0.000 1.056 108 A CA 0.155 51.794 52.037 -0.665 0.000 0.757 108 A CB -0.311 18.344 19.000 -0.574 0.000 0.979 108 A HN 0.931 nan 8.150 nan 0.000 0.508 109 T N -0.386 114.038 114.554 -0.217 0.000 2.754 109 T HA 0.654 5.003 4.350 -0.001 0.000 0.296 109 T C -0.060 174.665 174.700 0.041 0.000 1.205 109 T CA -0.620 61.486 62.100 0.010 0.000 1.009 109 T CB 0.782 69.617 68.868 -0.055 0.000 1.368 109 T HN 1.120 nan 8.240 nan 0.000 0.509 110 R N 0.520 121.104 120.500 0.140 0.000 2.939 110 R HA -0.122 4.218 4.340 -0.001 0.000 0.255 110 R C -0.804 175.582 176.300 0.144 0.000 0.882 110 R CA -0.061 56.125 56.100 0.144 0.000 0.658 110 R CB -1.795 28.588 30.300 0.140 0.000 1.447 110 R HN 0.620 nan 8.270 nan 0.000 0.506 111 L N 3.296 124.540 121.223 0.034 0.000 2.453 111 L HA 0.240 4.580 4.340 -0.001 0.000 0.272 111 L C 0.624 177.469 176.870 -0.042 0.000 1.182 111 L CA 0.171 54.970 54.840 -0.068 0.000 0.858 111 L CB 0.731 42.607 42.059 -0.304 0.000 1.120 111 L HN 0.405 nan 8.230 nan 0.000 0.474 112 L N 3.253 124.441 121.223 -0.059 0.000 2.408 112 L HA 0.662 5.001 4.340 -0.001 0.000 0.268 112 L C -0.603 176.198 176.870 -0.116 0.000 0.986 112 L CA 0.024 54.768 54.840 -0.160 0.000 0.820 112 L CB 1.930 43.729 42.059 -0.434 0.000 1.303 112 L HN 0.783 nan 8.230 nan 0.000 0.411 113 S N 1.781 117.417 115.700 -0.108 0.000 2.651 113 S HA 0.955 5.425 4.470 -0.001 0.000 0.279 113 S C -1.075 173.477 174.600 -0.081 0.000 1.148 113 S CA -0.415 57.739 58.200 -0.077 0.000 0.837 113 S CB 1.844 65.017 63.200 -0.046 0.000 1.138 113 S HN 0.842 nan 8.310 nan 0.000 0.478 114 S N -0.536 115.120 115.700 -0.074 0.000 2.552 114 S HA 0.565 5.034 4.470 -0.001 0.000 0.272 114 S C -0.813 173.726 174.600 -0.102 0.000 1.150 114 S CA -0.970 57.182 58.200 -0.079 0.000 0.849 114 S CB 0.602 63.750 63.200 -0.086 0.000 1.113 114 S HN 0.829 nan 8.310 nan 0.000 0.458 115 T N 3.376 117.867 114.554 -0.106 0.000 2.905 115 T HA 0.170 4.519 4.350 -0.001 0.000 0.299 115 T C 0.841 175.380 174.700 -0.269 0.000 1.024 115 T CA 0.513 62.521 62.100 -0.154 0.000 1.151 115 T CB -0.624 68.175 68.868 -0.116 0.000 0.987 115 T HN 0.766 nan 8.240 nan 0.000 0.535 116 N N 0.445 118.848 118.700 -0.495 0.000 2.678 116 N HA -0.219 4.520 4.740 -0.001 0.000 0.249 116 N C 0.311 175.433 175.510 -0.647 0.000 1.119 116 N CA 0.874 53.367 53.050 -0.928 0.000 0.718 116 N CB -0.615 37.520 38.487 -0.587 0.000 1.060 116 N HN 0.593 nan 8.380 nan 0.000 0.552 117 S N -0.271 115.220 115.700 -0.348 0.000 3.831 117 S HA 0.559 5.028 4.470 -0.001 0.000 0.222 117 S C -0.073 174.508 174.600 -0.031 0.000 1.036 117 S CA -0.619 57.492 58.200 -0.148 0.000 1.519 117 S CB 1.427 64.554 63.200 -0.122 0.000 1.039 117 S HN 0.402 nan 8.310 nan 0.000 0.690 118 R N 0.460 120.901 120.500 -0.099 0.000 2.873 118 R HA 0.730 5.070 4.340 -0.001 0.000 0.264 118 R C -1.452 174.795 176.300 -0.087 0.000 1.026 118 R CA -0.753 55.274 56.100 -0.122 0.000 1.002 118 R CB 0.858 30.994 30.300 -0.274 0.000 1.174 118 R HN 0.462 nan 8.270 nan 0.000 0.488 119 L N 1.476 122.672 121.223 -0.044 0.000 2.287 119 L HA 0.517 4.856 4.340 -0.001 0.000 0.287 119 L C -1.425 175.480 176.870 0.057 0.000 1.022 119 L CA 0.037 54.889 54.840 0.019 0.000 0.814 119 L CB 1.226 43.346 42.059 0.102 0.000 1.217 119 L HN 0.809 nan 8.230 nan 0.000 0.420 120 c N 3.417 122.057 118.600 0.067 0.000 2.913 120 c HA 1.029 5.598 4.570 -0.001 0.000 0.322 120 c C 0.057 174.242 174.090 0.159 0.000 1.292 120 c CA -0.410 56.019 56.329 0.166 0.000 1.649 120 c CB 1.280 43.975 42.510 0.308 0.000 2.139 120 c HN 1.098 nan 8.230 nan 0.000 0.475 121 A N 0.139 123.044 122.820 0.141 0.000 2.594 121 A HA 0.770 5.089 4.320 -0.001 0.000 0.295 121 A C -1.641 175.814 177.584 -0.216 0.000 1.071 121 A CA -0.303 51.695 52.037 -0.064 0.000 0.685 121 A CB 0.944 19.767 19.000 -0.295 0.000 1.285 121 A HN 0.758 nan 8.150 nan 0.000 0.405 122 V N 1.693 121.380 119.914 -0.377 0.000 2.350 122 V HA 0.402 4.522 4.120 -0.001 0.000 0.276 122 V C -1.074 174.754 176.094 -0.443 0.000 1.028 122 V CA -0.079 61.875 62.300 -0.577 0.000 0.860 122 V CB 0.392 31.779 31.823 -0.726 0.000 0.990 122 V HN 0.624 nan 8.190 nan 0.000 0.453 123 F N 5.095 124.872 119.950 -0.288 0.000 2.404 123 F HA 0.502 5.028 4.527 -0.001 0.000 0.358 123 F C 0.508 176.208 175.800 -0.167 0.000 1.120 123 F CA -0.407 57.500 58.000 -0.155 0.000 1.144 123 F CB 1.398 40.337 39.000 -0.103 0.000 1.133 123 F HN 0.429 nan 8.300 nan 0.000 0.495 124 V N 2.235 122.151 119.914 0.003 0.000 3.234 124 V HA 0.689 4.808 4.120 -0.001 0.000 0.317 124 V C -0.469 175.649 176.094 0.040 0.000 1.081 124 V CA -0.989 61.306 62.300 -0.009 0.000 1.037 124 V CB 1.975 33.778 31.823 -0.034 0.000 1.148 124 V HN 0.811 nan 8.190 nan 0.000 0.453 125 R N 1.562 122.082 120.500 0.032 0.000 2.569 125 R HA 0.426 4.765 4.340 -0.001 0.000 0.293 125 R C -0.524 175.794 176.300 0.030 0.000 1.186 125 R CA 0.475 56.600 56.100 0.043 0.000 0.956 125 R CB 1.325 31.661 30.300 0.060 0.000 1.196 125 R HN 1.519 nan 8.270 nan 0.000 0.444 126 S N 1.853 117.566 115.700 0.022 0.000 3.430 126 S HA -0.199 4.270 4.470 -0.001 0.000 0.442 126 S C 0.944 175.554 174.600 0.016 0.000 0.845 126 S CA 0.644 58.854 58.200 0.017 0.000 1.357 126 S CB -1.862 61.350 63.200 0.020 0.000 0.925 126 S HN 1.428 nan 8.310 nan 0.000 0.642 127 G N 1.425 110.232 108.800 0.010 0.000 5.206 127 G HA2 -0.403 3.556 3.960 -0.001 0.000 0.328 127 G HA3 -0.403 3.556 3.960 -0.001 0.000 0.328 127 G C 0.034 174.943 174.900 0.014 0.000 1.382 127 G CA 0.596 45.703 45.100 0.012 0.000 0.994 127 G HN 1.175 nan 8.290 nan 0.000 0.800 128 Q N 3.311 123.125 119.800 0.023 0.000 2.398 128 Q HA 0.318 4.658 4.340 -0.001 0.000 0.329 128 Q C -1.800 174.211 176.000 0.017 0.000 1.079 128 Q CA -0.188 55.633 55.803 0.030 0.000 1.041 128 Q CB 0.200 28.960 28.738 0.036 0.000 1.084 128 Q HN 0.420 nan 8.270 nan 0.000 0.386 129 P HA 0.003 nan 4.420 nan 0.000 0.271 129 P C -0.003 177.285 177.300 -0.021 0.000 1.244 129 P CA -0.063 63.004 63.100 -0.055 0.000 0.793 129 P CB 0.769 32.450 31.700 -0.030 0.000 0.984 130 V N -0.682 119.186 119.914 -0.077 0.000 3.177 130 V HA 0.301 4.420 4.120 -0.001 0.000 0.220 130 V C 0.188 176.182 176.094 -0.167 0.000 1.395 130 V CA 0.507 62.778 62.300 -0.048 0.000 1.317 130 V CB 0.355 32.183 31.823 0.009 0.000 1.148 130 V HN 0.389 nan 8.190 nan 0.000 0.499 131 I N -0.681 119.734 120.570 -0.258 0.000 2.984 131 I HA 0.746 4.915 4.170 -0.001 0.000 0.303 131 I C -0.586 175.383 176.117 -0.247 0.000 1.381 131 I CA -0.153 60.954 61.300 -0.322 0.000 0.988 131 I CB 1.910 39.475 38.000 -0.725 0.000 1.307 131 I HN 0.124 nan 8.210 nan 0.000 0.460 132 G N 3.594 112.302 108.800 -0.153 0.000 2.452 132 G HA2 0.912 4.871 3.960 -0.001 0.000 0.324 132 G HA3 0.912 4.871 3.960 -0.001 0.000 0.324 132 G C -1.726 173.231 174.900 0.095 0.000 1.214 132 G CA -0.215 44.813 45.100 -0.119 0.000 0.947 132 G HN 0.980 nan 8.290 nan 0.000 0.478 133 A N 0.090 123.063 122.820 0.255 0.000 2.539 133 A HA 0.805 5.124 4.320 -0.001 0.000 0.296 133 A C -0.775 177.003 177.584 0.324 0.000 1.073 133 A CA -0.560 51.665 52.037 0.314 0.000 0.700 133 A CB 1.321 20.515 19.000 0.322 0.000 1.296 133 A HN 1.136 nan 8.150 nan 0.000 0.405 134 c N -0.016 118.765 118.600 0.302 0.000 2.994 134 c HA 0.953 5.523 4.570 -0.001 0.000 0.304 134 c C -0.239 173.963 174.090 0.187 0.000 1.273 134 c CA -0.469 55.974 56.329 0.190 0.000 1.537 134 c CB 2.075 44.589 42.510 0.006 0.000 2.001 134 c HN 0.965 nan 8.230 nan 0.000 0.471 135 T N 0.780 115.417 114.554 0.138 0.000 2.912 135 T HA 0.727 5.076 4.350 -0.001 0.000 0.299 135 T C -0.917 173.792 174.700 0.015 0.000 1.052 135 T CA -0.534 61.683 62.100 0.196 0.000 0.996 135 T CB 1.660 70.763 68.868 0.391 0.000 1.070 135 T HN 0.834 nan 8.240 nan 0.000 0.465 136 S N 2.247 117.913 115.700 -0.056 0.000 2.562 136 S HA 0.502 4.971 4.470 -0.001 0.000 0.274 136 S C -2.359 172.060 174.600 -0.301 0.000 1.160 136 S CA -1.281 56.729 58.200 -0.316 0.000 0.933 136 S CB 1.969 65.106 63.200 -0.106 0.000 1.100 136 S HN 0.432 nan 8.310 nan 0.000 0.468 137 P HA 0.050 nan 4.420 nan 0.000 0.231 137 P C 0.590 177.624 177.300 -0.444 0.000 1.168 137 P CA 0.501 63.362 63.100 -0.399 0.000 0.779 137 P CB -0.043 31.295 31.700 -0.603 0.000 0.844 138 Y N 1.994 122.199 120.300 -0.158 0.000 2.263 138 Y HA -0.023 4.526 4.550 -0.001 0.000 0.292 138 Y C 0.751 176.580 175.900 -0.118 0.000 1.130 138 Y CA 0.944 58.955 58.100 -0.148 0.000 1.179 138 Y CB -0.538 37.840 38.460 -0.137 0.000 0.998 138 Y HN 0.183 nan 8.280 nan 0.000 0.532 139 D N -2.942 117.518 120.400 0.101 0.000 2.648 139 D HA 0.533 5.172 4.640 -0.001 0.000 0.244 139 D C -0.486 175.926 176.300 0.188 0.000 1.244 139 D CA -0.341 53.725 54.000 0.109 0.000 0.772 139 D CB 1.456 42.318 40.800 0.103 0.000 1.379 139 D HN 0.241 nan 8.370 nan 0.000 0.428 140 G N 0.011 108.943 108.800 0.220 0.000 2.535 140 G HA2 0.209 4.168 3.960 -0.001 0.000 0.662 140 G HA3 0.209 4.168 3.960 -0.001 0.000 0.662 140 G C 0.171 175.175 174.900 0.174 0.000 1.417 140 G CA -0.189 45.041 45.100 0.218 0.000 0.866 140 G HN 0.673 nan 8.290 nan 0.000 0.647 141 K N 0.136 120.506 120.400 -0.051 0.000 2.059 141 K HA -0.117 4.202 4.320 -0.001 0.000 0.212 141 K C 0.936 177.318 176.600 -0.364 0.000 1.050 141 K CA 2.226 58.309 56.287 -0.340 0.000 0.927 141 K CB -0.335 31.675 32.500 -0.817 0.000 0.714 141 K HN 0.582 nan 8.250 nan 0.000 0.447 142 Y N 1.081 121.437 120.300 0.093 0.000 2.849 142 Y HA 0.172 4.721 4.550 -0.001 0.000 0.356 142 Y C 0.582 176.518 175.900 0.059 0.000 1.236 142 Y CA -1.234 56.870 58.100 0.005 0.000 1.508 142 Y CB -0.932 37.557 38.460 0.049 0.000 1.619 142 Y HN 0.265 nan 8.280 nan 0.000 0.513 143 W N -1.617 119.786 121.300 0.171 0.000 2.476 143 W HA -0.040 4.619 4.660 -0.001 0.000 0.281 143 W C 1.042 177.648 176.519 0.144 0.000 1.230 143 W CA 0.878 58.297 57.345 0.124 0.000 1.287 143 W CB -1.030 28.461 29.460 0.051 0.000 1.108 143 W HN 0.158 nan 8.180 nan 0.000 0.567 144 S N 2.353 117.717 115.700 -0.560 0.000 2.368 144 S HA -0.279 4.191 4.470 -0.001 0.000 0.226 144 S C 1.775 176.351 174.600 -0.041 0.000 1.044 144 S CA 2.546 60.447 58.200 -0.497 0.000 1.062 144 S CB -0.845 61.941 63.200 -0.689 0.000 0.931 144 S HN 0.282 nan 8.310 nan 0.000 0.440 145 M N 0.265 119.859 119.600 -0.009 0.000 2.800 145 M HA -0.031 4.448 4.480 -0.001 0.000 0.235 145 M C 1.544 177.916 176.300 0.120 0.000 1.057 145 M CA 0.614 55.937 55.300 0.038 0.000 1.066 145 M CB -0.567 32.044 32.600 0.019 0.000 1.558 145 M HN 0.313 nan 8.290 nan 0.000 0.551 146 Y N 1.818 122.173 120.300 0.091 0.000 2.133 146 Y HA -0.231 4.319 4.550 -0.001 0.000 0.287 146 Y C 2.673 178.608 175.900 0.059 0.000 1.134 146 Y CA 1.851 60.003 58.100 0.087 0.000 1.133 146 Y CB -0.566 37.949 38.460 0.091 0.000 0.987 146 Y HN 0.361 nan 8.280 nan 0.000 0.502 147 S N -0.002 115.591 115.700 -0.178 0.000 2.419 147 S HA -0.201 4.268 4.470 -0.001 0.000 0.235 147 S C 1.861 176.351 174.600 -0.183 0.000 1.019 147 S CA 1.404 59.461 58.200 -0.238 0.000 0.982 147 S CB -0.338 62.833 63.200 -0.048 0.000 0.789 147 S HN 0.351 nan 8.310 nan 0.000 0.490 148 R N 0.899 121.335 120.500 -0.107 0.000 2.090 148 R HA 0.449 4.788 4.340 -0.001 0.000 0.219 148 R C 2.261 178.525 176.300 -0.060 0.000 1.100 148 R CA 0.665 56.725 56.100 -0.068 0.000 0.991 148 R CB -0.968 29.308 30.300 -0.040 0.000 0.893 148 R HN 0.368 nan 8.270 nan 0.000 0.443 149 L N 0.761 121.953 121.223 -0.051 0.000 2.093 149 L HA -0.108 4.231 4.340 -0.001 0.000 0.208 149 L C 2.255 179.125 176.870 -0.001 0.000 1.085 149 L CA 1.394 56.239 54.840 0.009 0.000 0.755 149 L CB -0.289 41.821 42.059 0.085 0.000 0.904 149 L HN 0.145 nan 8.230 nan 0.000 0.435 150 R N 0.337 120.751 120.500 -0.142 0.000 2.152 150 R HA -0.164 4.175 4.340 -0.001 0.000 0.232 150 R C 1.875 178.170 176.300 -0.008 0.000 1.117 150 R CA 1.308 57.333 56.100 -0.124 0.000 0.981 150 R CB -0.432 29.605 30.300 -0.438 0.000 0.870 150 R HN 0.217 nan 8.270 nan 0.000 0.451 151 K N -0.114 120.274 120.400 -0.020 0.000 2.076 151 K HA 0.094 4.413 4.320 -0.001 0.000 0.204 151 K C 2.084 178.745 176.600 0.101 0.000 1.051 151 K CA 1.394 57.715 56.287 0.057 0.000 0.949 151 K CB -0.011 32.496 32.500 0.013 0.000 0.726 151 K HN 0.138 nan 8.250 nan 0.000 0.443 152 M N 0.480 120.122 119.600 0.069 0.000 2.200 152 M HA -0.072 4.408 4.480 -0.001 0.000 0.265 152 M C 2.255 178.620 176.300 0.108 0.000 1.066 152 M CA 1.038 56.382 55.300 0.074 0.000 1.127 152 M CB -0.745 31.894 32.600 0.064 0.000 1.379 152 M HN 0.133 nan 8.290 nan 0.000 0.420 153 L N 0.026 121.331 121.223 0.136 0.000 1.994 153 L HA -0.218 4.121 4.340 -0.001 0.000 0.208 153 L C 2.506 179.486 176.870 0.184 0.000 1.071 153 L CA 1.968 56.909 54.840 0.169 0.000 0.745 153 L CB -1.368 40.792 42.059 0.168 0.000 0.892 153 L HN 0.278 nan 8.230 nan 0.000 0.431 154 Y N -0.547 119.794 120.300 0.068 0.000 2.165 154 Y HA -0.266 4.283 4.550 -0.001 0.000 0.286 154 Y C 2.343 178.313 175.900 0.116 0.000 1.155 154 Y CA 1.997 60.147 58.100 0.083 0.000 1.164 154 Y CB -0.564 37.917 38.460 0.035 0.000 0.978 154 Y HN 0.295 nan 8.280 nan 0.000 0.513 155 L N 1.118 122.293 121.223 -0.080 0.000 1.970 155 L HA -0.201 4.138 4.340 -0.001 0.000 0.212 155 L C 2.500 179.300 176.870 -0.117 0.000 1.071 155 L CA 2.459 57.204 54.840 -0.157 0.000 0.751 155 L CB -1.146 40.893 42.059 -0.033 0.000 0.889 155 L HN 0.472 nan 8.230 nan 0.000 0.432 156 I N -3.325 117.236 120.570 -0.015 0.000 2.493 156 I HA -0.254 3.915 4.170 -0.001 0.000 0.254 156 I C 2.520 178.622 176.117 -0.025 0.000 1.160 156 I CA 1.617 62.917 61.300 0.000 0.000 1.445 156 I CB -0.991 37.050 38.000 0.069 0.000 1.086 156 I HN 0.350 nan 8.210 nan 0.000 0.433 157 Y N 3.279 123.519 120.300 -0.100 0.000 2.089 157 Y HA -0.183 4.366 4.550 -0.001 0.000 0.282 157 Y C 2.428 178.253 175.900 -0.124 0.000 1.139 157 Y CA 2.613 60.651 58.100 -0.103 0.000 1.123 157 Y CB -0.387 38.036 38.460 -0.061 0.000 0.980 157 Y HN 0.105 nan 8.280 nan 0.000 0.493 158 V N -1.284 118.525 119.914 -0.175 0.000 3.510 158 V HA 0.201 4.320 4.120 -0.001 0.000 0.270 158 V C 1.620 177.586 176.094 -0.214 0.000 1.201 158 V CA 1.072 63.232 62.300 -0.235 0.000 1.166 158 V CB -1.129 30.565 31.823 -0.216 0.000 0.825 158 V HN 0.475 nan 8.190 nan 0.000 0.484 159 A N 0.042 122.747 122.820 -0.192 0.000 2.127 159 A HA 0.580 4.899 4.320 -0.001 0.000 0.204 159 A C 1.965 179.477 177.584 -0.120 0.000 1.243 159 A CA 0.800 52.757 52.037 -0.134 0.000 0.887 159 A CB 0.119 19.058 19.000 -0.103 0.000 0.933 159 A HN 1.543 nan 8.150 nan 0.000 0.479 160 G N -0.181 108.534 108.800 -0.142 0.000 2.137 160 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.237 160 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.237 160 G C 0.058 174.921 174.900 -0.062 0.000 1.002 160 G CA 0.123 45.153 45.100 -0.116 0.000 0.702 160 G HN 0.454 nan 8.290 nan 0.000 0.515 161 I N 2.125 122.669 120.570 -0.045 0.000 2.483 161 I HA 0.124 4.294 4.170 -0.001 0.000 0.291 161 I C 1.357 177.487 176.117 0.021 0.000 1.112 161 I CA 0.379 61.672 61.300 -0.010 0.000 1.350 161 I CB 0.935 38.932 38.000 -0.005 0.000 1.419 161 I HN 0.244 nan 8.210 nan 0.000 0.523 162 S N 6.544 122.258 115.700 0.022 0.000 2.560 162 S HA 0.088 4.557 4.470 -0.001 0.000 0.323 162 S C 0.015 174.654 174.600 0.064 0.000 1.191 162 S CA -0.310 57.917 58.200 0.046 0.000 1.231 162 S CB -0.056 63.163 63.200 0.032 0.000 1.224 162 S HN 0.451 nan 8.310 nan 0.000 0.545 163 V N 4.744 124.720 119.914 0.104 0.000 3.700 163 V HA 0.724 4.844 4.120 -0.001 0.000 0.277 163 V C 0.070 176.226 176.094 0.103 0.000 1.067 163 V CA -0.863 61.502 62.300 0.107 0.000 0.897 163 V CB 1.583 33.497 31.823 0.153 0.000 1.231 163 V HN 0.888 nan 8.190 nan 0.000 0.425 164 R N 0.563 121.121 120.500 0.096 0.000 2.507 164 R HA 0.600 4.940 4.340 -0.001 0.000 0.298 164 R C -1.758 174.612 176.300 0.115 0.000 1.087 164 R CA -0.270 55.885 56.100 0.090 0.000 0.917 164 R CB 1.323 31.660 30.300 0.062 0.000 1.173 164 R HN 0.531 nan 8.270 nan 0.000 0.472 165 V N 4.677 124.605 119.914 0.024 0.000 2.686 165 V HA 0.411 4.530 4.120 -0.001 0.000 0.295 165 V C -0.632 175.535 176.094 0.121 0.000 1.057 165 V CA -0.178 62.086 62.300 -0.060 0.000 1.012 165 V CB 1.266 32.687 31.823 -0.670 0.000 1.006 165 V HN 0.855 nan 8.190 nan 0.000 0.477 166 H N 4.410 123.489 119.070 0.016 0.000 2.489 166 H HA 0.628 5.184 4.556 -0.001 0.000 0.343 166 H C -0.731 174.656 175.328 0.098 0.000 1.086 166 H CA -0.486 55.624 56.048 0.104 0.000 1.198 166 H CB 2.016 31.811 29.762 0.055 0.000 1.490 166 H HN 0.636 nan 8.280 nan 0.000 0.504 167 V N 0.448 120.525 119.914 0.271 0.000 2.876 167 V HA 0.487 4.607 4.120 -0.001 0.000 0.312 167 V C -0.103 176.138 176.094 0.246 0.000 1.085 167 V CA -0.891 61.557 62.300 0.247 0.000 0.945 167 V CB 1.919 33.899 31.823 0.262 0.000 1.017 167 V HN 0.676 nan 8.190 nan 0.000 0.428 168 S N 2.491 118.336 115.700 0.242 0.000 2.461 168 S HA 0.416 4.885 4.470 -0.001 0.000 0.322 168 S C 0.543 175.217 174.600 0.123 0.000 1.063 168 S CA -0.669 57.680 58.200 0.249 0.000 1.120 168 S CB 0.700 64.150 63.200 0.417 0.000 0.968 168 S HN 0.850 nan 8.310 nan 0.000 0.467 169 K N 3.074 123.403 120.400 -0.119 0.000 2.643 169 K HA 0.000 4.320 4.320 -0.001 0.000 0.193 169 K C 1.276 177.811 176.600 -0.108 0.000 1.027 169 K CA 0.397 56.419 56.287 -0.441 0.000 1.033 169 K CB 0.052 32.014 32.500 -0.897 0.000 0.827 169 K HN 0.708 nan 8.250 nan 0.000 0.500 170 E N 0.943 121.156 120.200 0.021 0.000 2.265 170 E HA -0.131 4.218 4.350 -0.001 0.000 0.196 170 E C -0.263 176.332 176.600 -0.008 0.000 0.996 170 E CA 0.975 57.387 56.400 0.020 0.000 0.832 170 E CB 0.194 29.914 29.700 0.033 0.000 0.756 170 E HN 0.389 nan 8.360 nan 0.000 0.491 171 E N -0.096 120.095 120.200 -0.015 0.000 2.340 171 E HA 0.310 4.660 4.350 -0.001 0.000 0.273 171 E C -1.035 175.408 176.600 -0.262 0.000 0.891 171 E CA -0.449 55.859 56.400 -0.153 0.000 0.757 171 E CB 2.239 31.813 29.700 -0.210 0.000 1.231 171 E HN -0.124 nan 8.360 nan 0.000 0.439 172 Q N 1.951 121.501 119.800 -0.416 0.000 2.337 172 Q HA 0.398 4.737 4.340 -0.001 0.000 0.270 172 Q C -1.803 173.734 176.000 -0.771 0.000 1.043 172 Q CA -0.701 54.771 55.803 -0.552 0.000 0.794 172 Q CB 1.191 29.737 28.738 -0.320 0.000 1.281 172 Q HN 0.464 nan 8.270 nan 0.000 0.446 173 Y N 1.858 121.928 120.300 -0.382 0.000 2.429 173 Y HA 0.325 4.875 4.550 -0.001 0.000 0.342 173 Y C -0.644 174.947 175.900 -0.515 0.000 1.004 173 Y CA -0.736 57.191 58.100 -0.290 0.000 1.075 173 Y CB 1.217 39.633 38.460 -0.072 0.000 1.214 173 Y HN 0.617 nan 8.280 nan 0.000 0.455 174 Y N 0.016 120.417 120.300 0.168 0.000 2.681 174 Y HA 0.168 4.718 4.550 -0.001 0.000 0.267 174 Y C 0.820 176.767 175.900 0.079 0.000 1.166 174 Y CA -0.716 57.430 58.100 0.076 0.000 1.209 174 Y CB -0.048 38.422 38.460 0.018 0.000 1.161 174 Y HN 0.621 nan 8.280 nan 0.000 0.534 175 D N -0.245 120.265 120.400 0.184 0.000 2.104 175 D HA -0.210 4.430 4.640 -0.001 0.000 0.194 175 D C 0.022 176.308 176.300 -0.024 0.000 0.994 175 D CA 1.589 55.622 54.000 0.055 0.000 0.830 175 D CB -0.157 40.628 40.800 -0.025 0.000 0.959 175 D HN 0.193 nan 8.370 nan 0.000 0.452 176 Y N 0.818 121.145 120.300 0.044 0.000 2.379 176 Y HA 0.270 4.819 4.550 -0.001 0.000 0.337 176 Y C 0.589 176.458 175.900 -0.052 0.000 1.238 176 Y CA -0.197 57.915 58.100 0.021 0.000 1.405 176 Y CB 0.490 39.014 38.460 0.106 0.000 1.310 176 Y HN -0.198 nan 8.280 nan 0.000 0.569 177 E N 1.657 121.882 120.200 0.042 0.000 2.216 177 E HA 0.183 4.532 4.350 -0.001 0.000 0.279 177 E C -1.010 175.581 176.600 -0.016 0.000 0.997 177 E CA -0.435 55.943 56.400 -0.037 0.000 0.817 177 E CB 0.477 30.081 29.700 -0.160 0.000 1.096 177 E HN 0.426 nan 8.360 nan 0.000 0.393 178 D N 1.298 121.679 120.400 -0.032 0.000 2.735 178 D HA -0.216 4.423 4.640 -0.001 0.000 0.235 178 D C -0.917 175.301 176.300 -0.136 0.000 1.175 178 D CA 0.931 54.902 54.000 -0.049 0.000 0.683 178 D CB -1.202 39.599 40.800 0.001 0.000 1.008 178 D HN 0.449 nan 8.370 nan 0.000 0.416 179 A N 0.838 123.495 122.820 -0.272 0.000 2.347 179 A HA 0.451 4.770 4.320 -0.001 0.000 0.287 179 A C 1.617 178.863 177.584 -0.564 0.000 1.199 179 A CA 0.264 51.889 52.037 -0.687 0.000 0.851 179 A CB 0.648 18.993 19.000 -1.091 0.000 1.118 179 A HN 0.335 nan 8.150 nan 0.000 0.525 180 T N 0.652 114.953 114.554 -0.421 0.000 3.113 180 T HA 0.121 4.470 4.350 -0.001 0.000 0.263 180 T C 0.200 174.837 174.700 -0.105 0.000 1.143 180 T CA 0.870 62.881 62.100 -0.149 0.000 1.090 180 T CB -0.896 67.982 68.868 0.016 0.000 0.922 180 T HN 0.708 nan 8.240 nan 0.000 0.521 181 F N -0.239 119.665 119.950 -0.076 0.000 2.538 181 F HA 0.901 5.427 4.527 -0.001 0.000 0.325 181 F C 0.038 175.745 175.800 -0.155 0.000 1.066 181 F CA -1.977 55.956 58.000 -0.110 0.000 0.946 181 F CB 0.934 39.846 39.000 -0.148 0.000 1.199 181 F HN -0.172 nan 8.300 nan 0.000 0.473 182 E N -0.114 120.097 120.200 0.019 0.000 2.405 182 E HA 0.600 4.949 4.350 -0.001 0.000 0.253 182 E C -0.955 175.521 176.600 -0.206 0.000 1.257 182 E CA -0.371 55.910 56.400 -0.200 0.000 0.960 182 E CB 0.941 30.496 29.700 -0.241 0.000 1.077 182 E HN 0.751 nan 8.360 nan 0.000 0.512 183 T N 0.978 115.171 114.554 -0.602 0.000 3.548 183 T HA 0.370 4.719 4.350 -0.001 0.000 0.329 183 T C -1.651 172.681 174.700 -0.614 0.000 0.960 183 T CA -0.568 61.313 62.100 -0.365 0.000 1.041 183 T CB 0.039 68.905 68.868 -0.005 0.000 1.065 183 T HN 0.280 nan 8.240 nan 0.000 0.459 184 Y N 0.683 121.011 120.300 0.047 0.000 2.753 184 Y HA 0.772 5.322 4.550 -0.001 0.000 0.324 184 Y C 0.556 176.592 175.900 0.227 0.000 1.147 184 Y CA -1.666 56.443 58.100 0.016 0.000 1.173 184 Y CB 0.783 39.228 38.460 -0.024 0.000 1.361 184 Y HN 0.681 nan 8.280 nan 0.000 0.545 185 A N 1.397 124.481 122.820 0.440 0.000 2.451 185 A HA 0.376 4.695 4.320 -0.001 0.000 0.266 185 A C -0.553 177.257 177.584 0.377 0.000 1.119 185 A CA -0.245 52.093 52.037 0.502 0.000 0.786 185 A CB -0.599 18.700 19.000 0.499 0.000 1.061 185 A HN 0.614 nan 8.150 nan 0.000 0.503 186 L N 3.511 124.930 121.223 0.327 0.000 2.426 186 L HA 0.464 4.804 4.340 -0.001 0.000 0.271 186 L C 1.061 178.037 176.870 0.176 0.000 1.169 186 L CA 1.866 56.844 54.840 0.231 0.000 0.836 186 L CB 0.927 43.132 42.059 0.243 0.000 1.112 186 L HN 0.759 nan 8.230 nan 0.000 0.465 187 T N 0.491 115.098 114.554 0.089 0.000 3.407 187 T HA 0.628 4.978 4.350 -0.001 0.000 0.308 187 T C 0.124 174.783 174.700 -0.069 0.000 0.919 187 T CA 0.025 62.093 62.100 -0.055 0.000 0.960 187 T CB -0.410 68.338 68.868 -0.200 0.000 1.193 187 T HN 1.099 nan 8.240 nan 0.000 0.568 188 G N 0.859 109.656 108.800 -0.004 0.000 2.376 188 G HA2 0.495 4.454 3.960 -0.001 0.000 0.302 188 G HA3 0.495 4.454 3.960 -0.001 0.000 0.302 188 G C -2.000 172.903 174.900 0.004 0.000 1.586 188 G CA -0.941 44.119 45.100 -0.067 0.000 0.907 188 G HN 0.367 nan 8.290 nan 0.000 0.655 189 I N -0.067 120.500 120.570 -0.006 0.000 2.894 189 I HA 0.701 4.870 4.170 -0.001 0.000 0.302 189 I C -0.473 175.656 176.117 0.021 0.000 1.188 189 I CA -1.108 60.227 61.300 0.058 0.000 1.014 189 I CB 2.732 40.796 38.000 0.107 0.000 1.242 189 I HN 0.456 nan 8.210 nan 0.000 0.430 190 S N 4.468 120.198 115.700 0.050 0.000 2.689 190 S HA 0.508 4.977 4.470 -0.001 0.000 0.274 190 S C -0.567 174.051 174.600 0.031 0.000 1.176 190 S CA -0.466 57.745 58.200 0.019 0.000 1.014 190 S CB 1.303 64.505 63.200 0.003 0.000 1.071 190 S HN 0.397 nan 8.310 nan 0.000 0.478 191 I N 2.498 123.080 120.570 0.020 0.000 2.389 191 I HA 0.156 4.325 4.170 -0.001 0.000 0.295 191 I C 0.037 176.158 176.117 0.007 0.000 1.117 191 I CA 0.039 61.350 61.300 0.019 0.000 1.317 191 I CB -0.085 37.922 38.000 0.012 0.000 1.431 191 I HN 0.514 nan 8.210 nan 0.000 0.521 192 c N 6.256 124.862 118.600 0.009 0.000 2.454 192 c HA 0.437 5.007 4.570 -0.001 0.000 0.336 192 c C 0.191 174.278 174.090 -0.006 0.000 1.189 192 c CA -0.613 55.715 56.329 -0.003 0.000 1.877 192 c CB 1.392 43.899 42.510 -0.005 0.000 2.348 192 c HN 0.629 nan 8.230 nan 0.000 0.508 193 N N 2.682 121.374 118.700 -0.014 0.000 2.438 193 N HA 0.363 5.102 4.740 -0.001 0.000 0.282 193 N C -2.643 172.856 175.510 -0.018 0.000 1.037 193 N CA -1.208 51.834 53.050 -0.014 0.000 0.942 193 N CB 1.345 39.822 38.487 -0.016 0.000 1.136 193 N HN 0.393 nan 8.380 nan 0.000 0.481 194 P HA -0.014 nan 4.420 nan 0.000 0.255 194 P C 0.793 178.080 177.300 -0.022 0.000 1.161 194 P CA 0.969 64.060 63.100 -0.015 0.000 0.768 194 P CB 0.077 31.772 31.700 -0.008 0.000 0.746 195 G N 2.493 111.273 108.800 -0.033 0.000 2.205 195 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.261 195 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.261 195 G C 0.574 175.446 174.900 -0.046 0.000 0.980 195 G CA 0.222 45.298 45.100 -0.039 0.000 0.632 195 G HN 0.792 nan 8.290 nan 0.000 0.533 196 S N 0.580 116.254 115.700 -0.043 0.000 2.599 196 S HA 0.298 4.768 4.470 -0.001 0.000 0.303 196 S C 1.829 176.396 174.600 -0.055 0.000 1.267 196 S CA 1.033 59.208 58.200 -0.043 0.000 1.055 196 S CB 0.524 63.701 63.200 -0.038 0.000 0.790 196 S HN 1.152 nan 8.310 nan 0.000 0.500 197 S N 4.795 120.465 115.700 -0.049 0.000 2.537 197 S HA -0.011 4.458 4.470 -0.001 0.000 0.240 197 S C 1.407 175.970 174.600 -0.061 0.000 0.981 197 S CA 0.636 58.803 58.200 -0.054 0.000 0.948 197 S CB -0.346 62.828 63.200 -0.042 0.000 0.759 197 S HN 0.734 nan 8.310 nan 0.000 0.531 198 L N 0.548 121.736 121.223 -0.058 0.000 2.529 198 L HA 0.141 4.481 4.340 -0.001 0.000 0.223 198 L C 1.236 178.065 176.870 -0.069 0.000 1.113 198 L CA -0.399 54.404 54.840 -0.062 0.000 0.861 198 L CB -0.323 41.706 42.059 -0.049 0.000 1.012 198 L HN 0.315 nan 8.230 nan 0.000 0.461 199 c N 0.000 118.558 118.600 -0.070 0.000 2.653 199 c HA 0.000 4.569 4.570 -0.001 0.000 0.325 199 c CA 0.000 56.295 56.329 -0.056 0.000 1.963 199 c CB 0.000 42.443 42.510 -0.111 0.000 2.134 199 c HN 0.000 nan 8.230 nan 0.000 0.568