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 1t03_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQTTSS LSASLGDRVT IScSASQDIS SYLNWYQQKP EGTVKLLIYY DATA SEQUENCE TSSLHSGVPS RFSGSGSGTD YSLTISNLEP EDIATYYcQQ YSKFPWTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.313 176.300 0.021 0.000 2.045 1 D CA 0.000 54.016 54.000 0.026 0.000 0.868 1 D CB 0.000 40.815 40.800 0.025 0.000 0.688 2 I N 1.828 122.407 120.570 0.015 0.000 2.308 2 I HA 0.045 4.215 4.170 -0.000 0.000 0.293 2 I C 0.758 176.877 176.117 0.002 0.000 1.078 2 I CA -0.194 61.109 61.300 0.006 0.000 1.292 2 I CB 0.522 38.518 38.000 -0.008 0.000 1.423 2 I HN -0.284 nan 8.210 nan 0.000 0.493 3 Q N 6.708 126.515 119.800 0.011 0.000 2.271 3 Q HA 0.244 4.584 4.340 -0.000 0.000 0.273 3 Q C -0.363 175.644 176.000 0.012 0.000 1.051 3 Q CA 0.209 56.023 55.803 0.018 0.000 0.901 3 Q CB 1.246 30.000 28.738 0.026 0.000 1.174 3 Q HN 0.480 nan 8.270 nan 0.000 0.385 4 M N 2.293 121.902 119.600 0.015 0.000 2.238 4 M HA 0.361 4.841 4.480 -0.000 0.000 0.350 4 M C -0.246 176.082 176.300 0.047 0.000 1.138 4 M CA -0.343 54.962 55.300 0.008 0.000 1.040 4 M CB 1.404 33.995 32.600 -0.015 0.000 1.639 4 M HN 0.316 nan 8.290 nan 0.000 0.451 5 T N 3.192 117.776 114.554 0.050 0.000 2.861 5 T HA 0.559 4.909 4.350 -0.000 0.000 0.287 5 T C -0.417 174.336 174.700 0.088 0.000 1.003 5 T CA -0.764 61.377 62.100 0.069 0.000 0.977 5 T CB 1.839 70.742 68.868 0.058 0.000 0.996 5 T HN 0.491 nan 8.240 nan 0.000 0.448 6 Q N 1.647 121.506 119.800 0.099 0.000 2.394 6 Q HA 0.276 4.616 4.340 -0.000 0.000 0.261 6 Q C 0.790 176.839 176.000 0.081 0.000 1.023 6 Q CA -0.492 55.379 55.803 0.114 0.000 0.720 6 Q CB 1.302 30.123 28.738 0.138 0.000 1.241 6 Q HN 0.879 nan 8.270 nan 0.000 0.483 7 T N -2.310 112.286 114.554 0.069 0.000 2.777 7 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 7 T C 1.195 175.918 174.700 0.039 0.000 1.040 7 T CA 1.041 63.170 62.100 0.048 0.000 1.141 7 T CB -0.421 68.472 68.868 0.041 0.000 0.868 7 T HN 0.589 nan 8.240 nan 0.000 0.444 8 T N 1.632 116.211 114.554 0.042 0.000 2.848 8 T HA 0.437 4.787 4.350 -0.000 0.000 0.283 8 T C 1.094 175.812 174.700 0.030 0.000 0.919 8 T CA -0.194 61.924 62.100 0.029 0.000 1.071 8 T CB 1.079 69.961 68.868 0.024 0.000 0.912 8 T HN 0.190 nan 8.240 nan 0.000 0.570 9 S N 3.225 118.937 115.700 0.020 0.000 2.331 9 S HA 0.017 4.486 4.470 -0.000 0.000 0.208 9 S C 0.989 175.597 174.600 0.014 0.000 1.032 9 S CA 0.130 58.339 58.200 0.015 0.000 0.991 9 S CB -0.146 63.058 63.200 0.006 0.000 0.980 9 S HN 0.701 nan 8.310 nan 0.000 0.433 10 S N 2.013 117.717 115.700 0.007 0.000 2.423 10 S HA 0.584 5.054 4.470 -0.000 0.000 0.317 10 S C -0.810 173.799 174.600 0.015 0.000 1.065 10 S CA -0.566 57.642 58.200 0.014 0.000 1.111 10 S CB 1.086 64.282 63.200 -0.006 0.000 0.968 10 S HN 0.513 nan 8.310 nan 0.000 0.474 11 L N 3.684 124.927 121.223 0.033 0.000 2.325 11 L HA 0.685 5.025 4.340 -0.000 0.000 0.281 11 L C -0.203 176.700 176.870 0.054 0.000 1.004 11 L CA -0.224 54.635 54.840 0.031 0.000 0.823 11 L CB 1.577 43.647 42.059 0.018 0.000 1.236 11 L HN 0.555 nan 8.230 nan 0.000 0.415 12 S N 4.026 119.763 115.700 0.062 0.000 2.451 12 S HA 0.992 5.462 4.470 -0.000 0.000 0.301 12 S C -0.177 174.471 174.600 0.079 0.000 1.116 12 S CA -0.033 58.227 58.200 0.099 0.000 1.093 12 S CB 1.615 64.907 63.200 0.154 0.000 1.017 12 S HN 1.154 nan 8.310 nan 0.000 0.482 13 A N 2.512 125.375 122.820 0.073 0.000 2.566 13 A HA 0.961 5.281 4.320 -0.000 0.000 0.291 13 A C -0.470 177.139 177.584 0.042 0.000 1.278 13 A CA -0.892 51.171 52.037 0.043 0.000 0.711 13 A CB 1.129 20.138 19.000 0.014 0.000 1.332 13 A HN 0.839 nan 8.150 nan 0.000 0.478 14 S N -1.020 114.691 115.700 0.018 0.000 2.595 14 S HA 0.607 5.077 4.470 -0.000 0.000 0.281 14 S C -0.834 173.764 174.600 -0.002 0.000 1.117 14 S CA -0.596 57.611 58.200 0.011 0.000 0.873 14 S CB 1.137 64.340 63.200 0.006 0.000 1.108 14 S HN 0.598 nan 8.310 nan 0.000 0.477 15 L N 1.982 123.203 121.223 -0.002 0.000 2.536 15 L HA 0.280 4.620 4.340 -0.000 0.000 0.294 15 L C 1.786 178.645 176.870 -0.019 0.000 1.257 15 L CA 1.617 56.452 54.840 -0.010 0.000 0.850 15 L CB -0.585 41.469 42.059 -0.007 0.000 1.105 15 L HN 1.072 nan 8.230 nan 0.000 0.517 16 G N -0.169 108.614 108.800 -0.028 0.000 2.377 16 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.250 16 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.250 16 G C 0.409 175.283 174.900 -0.044 0.000 1.039 16 G CA 0.387 45.466 45.100 -0.035 0.000 0.625 16 G HN 0.665 nan 8.290 nan 0.000 0.526 17 D N -0.043 120.332 120.400 -0.041 0.000 2.232 17 D HA 0.480 5.119 4.640 -0.000 0.000 0.242 17 D C 0.994 177.251 176.300 -0.072 0.000 1.330 17 D CA 0.512 54.484 54.000 -0.047 0.000 0.954 17 D CB 0.192 40.970 40.800 -0.036 0.000 1.202 17 D HN 0.626 nan 8.370 nan 0.000 0.530 18 R N -0.499 119.954 120.500 -0.078 0.000 2.515 18 R HA 0.555 4.895 4.340 -0.000 0.000 0.291 18 R C -1.956 174.280 176.300 -0.106 0.000 1.046 18 R CA -0.538 55.499 56.100 -0.105 0.000 0.914 18 R CB 1.014 31.259 30.300 -0.092 0.000 1.191 18 R HN 0.178 nan 8.270 nan 0.000 0.435 19 V N 2.077 121.906 119.914 -0.142 0.000 3.001 19 V HA 0.640 4.760 4.120 -0.000 0.000 0.314 19 V C -0.555 175.434 176.094 -0.175 0.000 1.099 19 V CA -0.803 61.414 62.300 -0.139 0.000 0.989 19 V CB 2.527 34.269 31.823 -0.135 0.000 1.040 19 V HN 0.817 nan 8.190 nan 0.000 0.434 20 T N 3.678 118.142 114.554 -0.150 0.000 2.881 20 T HA 0.655 5.005 4.350 -0.000 0.000 0.291 20 T C -0.636 173.978 174.700 -0.143 0.000 0.990 20 T CA -0.139 61.866 62.100 -0.159 0.000 0.976 20 T CB 0.897 69.702 68.868 -0.105 0.000 0.970 20 T HN 0.422 nan 8.240 nan 0.000 0.438 21 I N 2.747 123.196 120.570 -0.201 0.000 2.460 21 I HA 0.490 4.660 4.170 -0.000 0.000 0.298 21 I C 0.582 176.703 176.117 0.007 0.000 0.989 21 I CA -0.939 60.289 61.300 -0.121 0.000 1.173 21 I CB 1.915 39.804 38.000 -0.184 0.000 1.338 21 I HN 0.605 nan 8.210 nan 0.000 0.456 22 S N 4.417 120.176 115.700 0.098 0.000 2.480 22 S HA 0.455 4.925 4.470 -0.000 0.000 0.286 22 S C -0.633 174.129 174.600 0.270 0.000 1.180 22 S CA -0.671 57.637 58.200 0.180 0.000 1.075 22 S CB 1.424 64.690 63.200 0.109 0.000 0.996 22 S HN 0.766 nan 8.310 nan 0.000 0.487 23 c N 4.926 123.730 118.600 0.340 0.000 2.356 23 c HA 0.775 5.344 4.570 -0.000 0.000 0.324 23 c C 0.286 174.473 174.090 0.162 0.000 1.167 23 c CA -0.222 56.246 56.329 0.232 0.000 1.420 23 c CB -0.278 42.307 42.510 0.124 0.000 2.036 23 c HN 1.090 nan 8.230 nan 0.000 0.435 24 S N 5.262 121.030 115.700 0.113 0.000 2.690 24 S HA 0.914 5.384 4.470 -0.000 0.000 0.291 24 S C 0.145 174.773 174.600 0.046 0.000 1.138 24 S CA 0.140 58.403 58.200 0.104 0.000 1.013 24 S CB 1.781 65.033 63.200 0.086 0.000 1.053 24 S HN 1.461 nan 8.310 nan 0.000 0.539 25 A N 1.072 123.920 122.820 0.046 0.000 3.521 25 A HA 0.852 5.172 4.320 -0.000 0.000 0.181 25 A C 0.675 178.272 177.584 0.022 0.000 1.386 25 A CA -0.331 51.709 52.037 0.004 0.000 0.873 25 A CB 0.065 19.053 19.000 -0.020 0.000 1.634 25 A HN 0.907 nan 8.150 nan 0.000 0.551 26 S N -0.918 114.792 115.700 0.016 0.000 2.744 26 S HA 0.229 4.699 4.470 -0.000 0.000 0.265 26 S C -0.425 174.189 174.600 0.024 0.000 1.065 26 S CA 0.271 58.484 58.200 0.021 0.000 1.191 26 S CB 0.207 63.417 63.200 0.017 0.000 1.150 26 S HN 0.722 nan 8.310 nan 0.000 0.646 27 Q N 0.351 120.166 119.800 0.026 0.000 2.617 27 Q HA 0.235 4.575 4.340 -0.000 0.000 0.270 27 Q C -2.160 173.864 176.000 0.041 0.000 0.967 27 Q CA -0.811 55.010 55.803 0.031 0.000 0.887 27 Q CB 0.480 29.233 28.738 0.026 0.000 1.516 27 Q HN -0.043 nan 8.270 nan 0.000 0.395 28 D N 3.185 123.614 120.400 0.048 0.000 2.661 28 D HA -0.038 4.602 4.640 -0.000 0.000 0.244 28 D C 0.694 177.030 176.300 0.059 0.000 1.196 28 D CA 0.488 54.525 54.000 0.062 0.000 0.881 28 D CB 0.411 41.237 40.800 0.043 0.000 1.141 28 D HN 0.592 nan 8.370 nan 0.000 0.530 29 I N 0.126 120.734 120.570 0.062 0.000 3.891 29 I HA 0.093 4.263 4.170 -0.000 0.000 0.331 29 I C 0.311 176.430 176.117 0.004 0.000 1.406 29 I CA -0.646 60.672 61.300 0.031 0.000 1.139 29 I CB -0.284 37.668 38.000 -0.080 0.000 1.056 29 I HN 0.077 nan 8.210 nan 0.000 0.399 30 S N 1.284 116.975 115.700 -0.016 0.000 3.427 30 S HA -0.247 4.223 4.470 -0.000 0.000 0.373 30 S C 0.797 175.103 174.600 -0.490 0.000 0.973 30 S CA 0.927 59.013 58.200 -0.191 0.000 1.218 30 S CB -1.848 61.250 63.200 -0.171 0.000 0.912 30 S HN 0.842 nan 8.310 nan 0.000 0.483 31 S N -1.606 114.020 115.700 -0.123 0.000 3.635 31 S HA -0.236 4.233 4.470 -0.000 0.000 0.328 31 S C -0.038 174.436 174.600 -0.209 0.000 1.135 31 S CA 1.098 59.255 58.200 -0.071 0.000 0.942 31 S CB -1.574 61.459 63.200 -0.278 0.000 0.930 31 S HN 0.796 nan 8.310 nan 0.000 0.512 32 Y N 0.635 120.865 120.300 -0.118 0.000 2.827 32 Y HA 0.605 5.155 4.550 -0.000 0.000 0.373 32 Y C 0.407 176.147 175.900 -0.266 0.000 1.198 32 Y CA -0.512 57.340 58.100 -0.414 0.000 1.589 32 Y CB 0.501 38.426 38.460 -0.890 0.000 1.682 32 Y HN 0.365 nan 8.280 nan 0.000 0.506 33 L N 1.478 122.721 121.223 0.034 0.000 2.370 33 L HA 0.578 4.918 4.340 -0.000 0.000 0.266 33 L C -1.211 175.572 176.870 -0.145 0.000 1.002 33 L CA -0.819 53.901 54.840 -0.201 0.000 0.818 33 L CB 1.964 43.658 42.059 -0.609 0.000 1.325 33 L HN 0.344 nan 8.230 nan 0.000 0.418 34 N N 2.087 120.582 118.700 -0.342 0.000 2.265 34 N HA 0.465 5.205 4.740 -0.000 0.000 0.300 34 N C -1.918 173.208 175.510 -0.641 0.000 1.148 34 N CA -0.274 52.529 53.050 -0.413 0.000 0.772 34 N CB 1.956 40.159 38.487 -0.474 0.000 1.434 34 N HN 0.432 nan 8.380 nan 0.000 0.481 35 W N 1.249 122.323 121.300 -0.378 0.000 2.471 35 W HA 0.426 5.085 4.660 -0.000 0.000 0.318 35 W C -0.758 175.533 176.519 -0.380 0.000 1.034 35 W CA -0.579 56.624 57.345 -0.238 0.000 1.224 35 W CB 0.890 30.330 29.460 -0.033 0.000 1.335 35 W HN 0.350 nan 8.180 nan 0.000 0.452 36 Y N 1.645 122.212 120.300 0.445 0.000 2.429 36 Y HA 0.316 4.866 4.550 -0.000 0.000 0.342 36 Y C 0.053 176.089 175.900 0.226 0.000 1.004 36 Y CA -1.513 56.745 58.100 0.264 0.000 1.075 36 Y CB 1.873 40.429 38.460 0.160 0.000 1.214 36 Y HN 0.295 nan 8.280 nan 0.000 0.455 37 Q N 3.399 123.324 119.800 0.209 0.000 2.368 37 Q HA 0.269 4.609 4.340 -0.000 0.000 0.263 37 Q C -1.263 174.694 176.000 -0.071 0.000 1.009 37 Q CA -0.684 55.050 55.803 -0.114 0.000 0.818 37 Q CB 1.101 29.739 28.738 -0.167 0.000 1.239 37 Q HN 0.800 nan 8.270 nan 0.000 0.464 38 Q N 4.944 124.699 119.800 -0.074 0.000 2.431 38 Q HA 0.222 4.562 4.340 -0.000 0.000 0.249 38 Q C -0.741 175.224 176.000 -0.058 0.000 1.025 38 Q CA -0.747 55.049 55.803 -0.012 0.000 0.835 38 Q CB 0.791 29.594 28.738 0.109 0.000 1.207 38 Q HN 0.460 nan 8.270 nan 0.000 0.490 39 K N 3.565 123.932 120.400 -0.056 0.000 2.336 39 K HA 0.081 4.401 4.320 -0.000 0.000 0.262 39 K C -2.024 174.566 176.600 -0.017 0.000 0.992 39 K CA -1.423 54.840 56.287 -0.041 0.000 0.927 39 K CB 0.006 32.492 32.500 -0.025 0.000 0.956 39 K HN 0.383 nan 8.250 nan 0.000 0.495 40 P HA -0.192 nan 4.420 nan 0.000 0.217 40 P C 0.786 178.086 177.300 0.000 0.000 1.148 40 P CA 1.438 64.539 63.100 0.002 0.000 0.828 40 P CB 0.188 31.889 31.700 0.001 0.000 0.783 41 E N -1.484 118.713 120.200 -0.005 0.000 2.021 41 E HA -0.101 4.249 4.350 -0.000 0.000 0.200 41 E C 1.796 178.391 176.600 -0.008 0.000 1.015 41 E CA 1.646 58.042 56.400 -0.007 0.000 0.824 41 E CB -0.629 29.065 29.700 -0.009 0.000 0.762 41 E HN 0.334 nan 8.360 nan 0.000 0.454 42 G N -0.016 108.777 108.800 -0.012 0.000 3.259 42 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.217 42 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.217 42 G C 0.459 175.340 174.900 -0.032 0.000 0.993 42 G CA -0.009 45.079 45.100 -0.019 0.000 0.836 42 G HN 0.379 nan 8.290 nan 0.000 0.514 43 T N -0.164 114.373 114.554 -0.028 0.000 2.906 43 T HA 0.472 4.822 4.350 -0.000 0.000 0.320 43 T C 0.022 174.699 174.700 -0.038 0.000 1.088 43 T CA 0.221 62.301 62.100 -0.032 0.000 1.120 43 T CB 2.071 70.927 68.868 -0.021 0.000 1.000 43 T HN 0.771 nan 8.240 nan 0.000 0.550 44 V N 3.124 123.009 119.914 -0.049 0.000 2.444 44 V HA 0.569 4.689 4.120 -0.000 0.000 0.294 44 V C 0.152 176.246 176.094 0.000 0.000 1.022 44 V CA -0.851 61.420 62.300 -0.048 0.000 0.850 44 V CB 1.563 33.300 31.823 -0.143 0.000 0.992 44 V HN 1.043 nan 8.190 nan 0.000 0.426 45 K N 3.195 123.632 120.400 0.062 0.000 2.295 45 K HA 0.734 5.053 4.320 -0.000 0.000 0.239 45 K C -1.336 175.420 176.600 0.260 0.000 0.991 45 K CA -0.974 55.382 56.287 0.115 0.000 0.845 45 K CB 2.075 34.606 32.500 0.053 0.000 1.197 45 K HN 0.512 nan 8.250 nan 0.000 0.441 46 L N 4.587 125.985 121.223 0.292 0.000 2.255 46 L HA 0.258 4.598 4.340 -0.000 0.000 0.289 46 L C -0.062 176.938 176.870 0.215 0.000 1.046 46 L CA 0.144 55.162 54.840 0.297 0.000 0.816 46 L CB 0.625 42.799 42.059 0.191 0.000 1.197 46 L HN 0.784 nan 8.230 nan 0.000 0.427 47 L N 4.817 126.097 121.223 0.096 0.000 2.187 47 L HA 0.288 4.628 4.340 -0.000 0.000 0.197 47 L C -0.167 176.791 176.870 0.147 0.000 1.090 47 L CA 0.463 55.312 54.840 0.014 0.000 0.781 47 L CB -0.009 41.990 42.059 -0.099 0.000 0.956 47 L HN 0.455 nan 8.230 nan 0.000 0.463 48 I N -1.178 119.514 120.570 0.204 0.000 2.647 48 I HA 0.275 4.445 4.170 -0.000 0.000 0.295 48 I C -1.019 175.272 176.117 0.289 0.000 1.078 48 I CA -0.620 60.866 61.300 0.310 0.000 1.048 48 I CB 1.810 40.010 38.000 0.332 0.000 1.239 48 I HN 0.001 nan 8.210 nan 0.000 0.421 49 Y N 3.347 123.674 120.300 0.044 0.000 2.462 49 Y HA 0.654 5.204 4.550 -0.000 0.000 0.346 49 Y C -0.425 175.600 175.900 0.208 0.000 0.976 49 Y CA -1.637 56.465 58.100 0.003 0.000 1.044 49 Y CB 0.967 39.374 38.460 -0.088 0.000 1.230 49 Y HN 0.592 nan 8.280 nan 0.000 0.455 50 Y N 2.805 123.159 120.300 0.091 0.000 3.233 50 Y HA -0.333 4.217 4.550 -0.000 0.000 0.201 50 Y C 1.330 177.239 175.900 0.017 0.000 1.486 50 Y CA 1.137 59.285 58.100 0.078 0.000 1.326 50 Y CB -1.771 36.664 38.460 -0.040 0.000 1.460 50 Y HN 1.271 nan 8.280 nan 0.000 0.512 51 T N -1.372 113.242 114.554 0.099 0.000 9.262 51 T HA -0.382 3.968 4.350 -0.000 0.000 0.414 51 T C 1.107 175.884 174.700 0.128 0.000 1.482 51 T CA 3.655 65.837 62.100 0.137 0.000 2.474 51 T CB -1.202 67.794 68.868 0.213 0.000 2.967 51 T HN 1.816 nan 8.240 nan 0.000 1.237 52 S N -1.875 113.806 115.700 -0.032 0.000 2.820 52 S HA 0.510 4.980 4.470 -0.000 0.000 0.265 52 S C 0.132 174.691 174.600 -0.069 0.000 1.043 52 S CA 0.530 58.708 58.200 -0.036 0.000 1.245 52 S CB 0.879 64.017 63.200 -0.103 0.000 1.187 52 S HN 0.464 nan 8.310 nan 0.000 0.673 53 S N 1.811 117.401 115.700 -0.184 0.000 2.480 53 S HA 0.654 5.124 4.470 -0.000 0.000 0.286 53 S C -0.296 174.256 174.600 -0.080 0.000 1.180 53 S CA -0.678 57.346 58.200 -0.293 0.000 1.075 53 S CB 0.398 63.136 63.200 -0.770 0.000 0.996 53 S HN 0.489 nan 8.310 nan 0.000 0.487 54 L N 4.792 126.100 121.223 0.143 0.000 2.349 54 L HA 0.300 4.640 4.340 -0.000 0.000 0.275 54 L C 0.888 178.064 176.870 0.510 0.000 1.115 54 L CA -0.459 54.558 54.840 0.294 0.000 0.820 54 L CB 0.626 42.805 42.059 0.199 0.000 1.135 54 L HN 0.739 nan 8.230 nan 0.000 0.445 55 H N 2.256 121.502 119.070 0.293 0.000 2.652 55 H HA 0.035 4.591 4.556 -0.000 0.000 0.349 55 H C 0.301 175.678 175.328 0.081 0.000 1.099 55 H CA -0.569 55.557 56.048 0.130 0.000 1.417 55 H CB 1.254 31.024 29.762 0.013 0.000 1.457 55 H HN 0.636 nan 8.280 nan 0.000 0.568 56 S N 2.883 118.639 115.700 0.092 0.000 2.561 56 S HA 0.033 4.503 4.470 -0.000 0.000 0.294 56 S C 0.920 175.389 174.600 -0.219 0.000 1.294 56 S CA 0.676 58.835 58.200 -0.068 0.000 1.055 56 S CB -0.344 62.829 63.200 -0.044 0.000 0.819 56 S HN 1.118 nan 8.310 nan 0.000 0.503 57 G N 2.509 111.255 108.800 -0.088 0.000 2.333 57 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.296 57 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.296 57 G C -0.306 174.553 174.900 -0.068 0.000 1.059 57 G CA 0.111 45.163 45.100 -0.080 0.000 1.050 57 G HN 1.168 nan 8.290 nan 0.000 0.508 58 V N 0.453 120.364 119.914 -0.005 0.000 2.686 58 V HA 0.489 4.609 4.120 -0.000 0.000 0.306 58 V C -1.861 174.310 176.094 0.129 0.000 1.065 58 V CA -1.738 60.581 62.300 0.031 0.000 0.894 58 V CB 2.262 34.089 31.823 0.007 0.000 1.004 58 V HN 0.246 nan 8.190 nan 0.000 0.424 59 P HA 0.040 nan 4.420 nan 0.000 0.260 59 P C 0.877 178.331 177.300 0.256 0.000 1.172 59 P CA 0.442 63.690 63.100 0.247 0.000 0.760 59 P CB 0.492 32.396 31.700 0.340 0.000 0.773 60 S N 2.351 118.131 115.700 0.134 0.000 2.493 60 S HA -0.169 4.301 4.470 -0.000 0.000 0.243 60 S C 1.337 175.971 174.600 0.057 0.000 0.991 60 S CA 0.888 59.147 58.200 0.097 0.000 0.957 60 S CB -0.488 62.744 63.200 0.053 0.000 0.756 60 S HN 0.550 nan 8.310 nan 0.000 0.521 61 R N -0.094 120.408 120.500 0.004 0.000 2.340 61 R HA 0.172 4.512 4.340 -0.000 0.000 0.215 61 R C -0.685 175.419 176.300 -0.327 0.000 1.017 61 R CA 0.272 56.278 56.100 -0.158 0.000 1.111 61 R CB -0.516 29.650 30.300 -0.223 0.000 1.049 61 R HN 0.143 nan 8.270 nan 0.000 0.490 62 F N 1.177 121.116 119.950 -0.018 0.000 2.482 62 F HA 0.458 4.985 4.527 -0.000 0.000 0.331 62 F C -0.075 175.701 175.800 -0.038 0.000 1.115 62 F CA -0.504 57.475 58.000 -0.034 0.000 0.955 62 F CB 2.172 41.175 39.000 0.005 0.000 1.136 62 F HN 0.169 nan 8.300 nan 0.000 0.452 63 S N 1.764 117.528 115.700 0.107 0.000 2.542 63 S HA 0.878 5.348 4.470 -0.000 0.000 0.276 63 S C -0.996 173.582 174.600 -0.037 0.000 1.148 63 S CA -0.656 57.566 58.200 0.037 0.000 0.886 63 S CB 1.448 64.647 63.200 -0.002 0.000 1.109 63 S HN 1.040 nan 8.310 nan 0.000 0.458 64 G N 0.582 109.378 108.800 -0.007 0.000 2.672 64 G HA2 0.872 4.832 3.960 -0.000 0.000 0.292 64 G HA3 0.872 4.832 3.960 -0.000 0.000 0.292 64 G C -0.757 174.193 174.900 0.084 0.000 1.375 64 G CA -0.278 44.816 45.100 -0.010 0.000 0.890 64 G HN 1.887 nan 8.290 nan 0.000 0.476 65 S N -1.643 114.132 115.700 0.124 0.000 2.703 65 S HA 0.966 5.436 4.470 -0.000 0.000 0.273 65 S C -0.132 174.491 174.600 0.038 0.000 1.178 65 S CA 0.080 58.314 58.200 0.057 0.000 0.838 65 S CB 1.507 64.687 63.200 -0.034 0.000 1.178 65 S HN 2.609 nan 8.310 nan 0.000 0.494 66 G N -0.562 108.113 108.800 -0.209 0.000 2.359 66 G HA2 0.501 4.461 3.960 -0.000 0.000 0.293 66 G HA3 0.501 4.461 3.960 -0.000 0.000 0.293 66 G C -1.403 172.922 174.900 -0.959 0.000 1.300 66 G CA -0.072 44.660 45.100 -0.613 0.000 0.888 66 G HN 1.526 nan 8.290 nan 0.000 0.541 67 S N -1.335 113.617 115.700 -1.246 0.000 2.556 67 S HA 0.679 5.149 4.470 -0.000 0.000 0.280 67 S C 0.889 175.236 174.600 -0.421 0.000 1.141 67 S CA 0.908 58.668 58.200 -0.733 0.000 0.883 67 S CB 1.102 64.091 63.200 -0.351 0.000 1.103 67 S HN 2.787 nan 8.310 nan 0.000 0.453 68 G N 2.548 111.297 108.800 -0.086 0.000 4.862 68 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.344 68 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.344 68 G C 0.823 175.863 174.900 0.233 0.000 1.365 68 G CA 1.913 47.053 45.100 0.067 0.000 1.066 68 G HN 1.437 nan 8.290 nan 0.000 0.808 69 T N -1.566 113.094 114.554 0.177 0.000 2.969 69 T HA 0.368 4.718 4.350 -0.000 0.000 0.258 69 T C -0.077 174.787 174.700 0.273 0.000 0.962 69 T CA 0.626 62.858 62.100 0.220 0.000 0.903 69 T CB 0.905 69.833 68.868 0.099 0.000 1.177 69 T HN 0.478 nan 8.240 nan 0.000 0.511 70 D N 1.326 121.817 120.400 0.152 0.000 2.344 70 D HA 0.505 5.145 4.640 -0.000 0.000 0.239 70 D C -1.443 174.876 176.300 0.031 0.000 1.064 70 D CA -0.216 53.864 54.000 0.133 0.000 0.829 70 D CB 1.553 42.364 40.800 0.018 0.000 1.129 70 D HN 0.213 nan 8.370 nan 0.000 0.506 71 Y N -0.010 120.332 120.300 0.069 0.000 2.504 71 Y HA 0.420 4.970 4.550 -0.000 0.000 0.344 71 Y C -0.039 176.014 175.900 0.254 0.000 1.023 71 Y CA -0.736 57.443 58.100 0.131 0.000 1.020 71 Y CB 2.363 40.888 38.460 0.108 0.000 1.282 71 Y HN 0.095 nan 8.280 nan 0.000 0.454 72 S N 2.433 118.361 115.700 0.380 0.000 2.540 72 S HA 0.587 5.057 4.470 -0.000 0.000 0.275 72 S C -1.912 172.704 174.600 0.027 0.000 1.123 72 S CA -0.588 57.756 58.200 0.241 0.000 0.907 72 S CB 1.941 65.188 63.200 0.078 0.000 1.081 72 S HN 0.506 nan 8.310 nan 0.000 0.476 73 L N 2.766 123.761 121.223 -0.380 0.000 2.309 73 L HA 0.743 5.083 4.340 -0.000 0.000 0.282 73 L C -0.594 176.020 176.870 -0.428 0.000 1.036 73 L CA 0.400 54.821 54.840 -0.699 0.000 0.806 73 L CB 1.334 42.437 42.059 -1.594 0.000 1.220 73 L HN 0.656 nan 8.230 nan 0.000 0.429 74 T N 6.531 120.904 114.554 -0.302 0.000 2.930 74 T HA 0.512 4.862 4.350 -0.000 0.000 0.313 74 T C -0.098 174.446 174.700 -0.259 0.000 1.019 74 T CA -0.174 61.782 62.100 -0.240 0.000 1.004 74 T CB 0.261 69.032 68.868 -0.162 0.000 0.987 74 T HN 0.437 nan 8.240 nan 0.000 0.456 75 I N 2.530 122.900 120.570 -0.334 0.000 2.379 75 I HA 0.171 4.341 4.170 -0.000 0.000 0.290 75 I C 1.770 177.665 176.117 -0.371 0.000 1.063 75 I CA -0.292 60.705 61.300 -0.505 0.000 1.351 75 I CB 1.070 38.757 38.000 -0.521 0.000 1.410 75 I HN 0.604 nan 8.210 nan 0.000 0.505 76 S N 6.211 121.690 115.700 -0.368 0.000 2.572 76 S HA -0.218 4.252 4.470 -0.000 0.000 0.241 76 S C 0.642 175.128 174.600 -0.190 0.000 1.130 76 S CA 1.659 59.721 58.200 -0.232 0.000 1.516 76 S CB -0.244 62.835 63.200 -0.201 0.000 1.155 76 S HN 0.887 nan 8.310 nan 0.000 0.401 77 N N 0.766 119.360 118.700 -0.176 0.000 2.623 77 N HA 0.391 5.131 4.740 -0.000 0.000 0.256 77 N C -0.886 174.552 175.510 -0.119 0.000 1.045 77 N CA -0.573 52.402 53.050 -0.125 0.000 0.863 77 N CB 0.707 39.142 38.487 -0.086 0.000 1.182 77 N HN 0.371 nan 8.380 nan 0.000 0.523 78 L N 1.059 122.214 121.223 -0.114 0.000 3.088 78 L HA -0.230 4.110 4.340 -0.000 0.000 0.376 78 L C 0.566 177.409 176.870 -0.045 0.000 1.239 78 L CA 1.150 55.943 54.840 -0.077 0.000 0.807 78 L CB 0.050 42.082 42.059 -0.045 0.000 1.047 78 L HN 0.684 nan 8.230 nan 0.000 0.635 79 E N 3.855 124.045 120.200 -0.017 0.000 2.431 79 E HA 0.318 4.667 4.350 -0.000 0.000 0.268 79 E C -1.899 174.717 176.600 0.026 0.000 0.953 79 E CA -1.460 54.944 56.400 0.006 0.000 0.810 79 E CB 1.415 31.127 29.700 0.020 0.000 1.369 79 E HN 0.320 nan 8.360 nan 0.000 0.440 80 P HA -0.020 nan 4.420 nan 0.000 0.233 80 P C 0.292 177.620 177.300 0.046 0.000 1.167 80 P CA 1.011 64.129 63.100 0.031 0.000 0.770 80 P CB 0.588 32.299 31.700 0.019 0.000 0.837 81 E N 0.321 120.559 120.200 0.063 0.000 2.057 81 E HA -0.086 4.264 4.350 -0.000 0.000 0.190 81 E C 1.748 178.417 176.600 0.116 0.000 0.969 81 E CA 0.690 57.137 56.400 0.077 0.000 0.812 81 E CB -0.924 28.827 29.700 0.086 0.000 0.777 81 E HN 0.081 nan 8.360 nan 0.000 0.455 82 D N 1.173 121.672 120.400 0.165 0.000 2.218 82 D HA -0.182 4.458 4.640 -0.000 0.000 0.194 82 D C 0.480 176.932 176.300 0.253 0.000 1.007 82 D CA 0.862 55.022 54.000 0.267 0.000 0.879 82 D CB -0.314 40.601 40.800 0.191 0.000 0.918 82 D HN 0.186 nan 8.370 nan 0.000 0.449 83 I N 1.275 121.936 120.570 0.153 0.000 2.725 83 I HA 0.191 4.361 4.170 -0.000 0.000 0.296 83 I C 0.784 176.968 176.117 0.113 0.000 1.155 83 I CA 0.249 61.632 61.300 0.138 0.000 1.450 83 I CB -1.603 36.450 38.000 0.088 0.000 1.478 83 I HN -0.113 nan 8.210 nan 0.000 0.642 84 A N 5.064 127.966 122.820 0.137 0.000 2.506 84 A HA 0.707 5.027 4.320 -0.000 0.000 0.305 84 A C -0.247 177.303 177.584 -0.057 0.000 1.166 84 A CA -0.563 51.469 52.037 -0.007 0.000 0.638 84 A CB 0.954 19.881 19.000 -0.123 0.000 1.336 84 A HN 0.383 nan 8.150 nan 0.000 0.493 85 T N 0.804 115.266 114.554 -0.154 0.000 2.889 85 T HA 0.585 4.935 4.350 -0.000 0.000 0.291 85 T C -1.312 173.160 174.700 -0.380 0.000 0.995 85 T CA 0.686 62.692 62.100 -0.156 0.000 1.092 85 T CB 0.058 68.869 68.868 -0.095 0.000 0.954 85 T HN 0.328 nan 8.240 nan 0.000 0.506 86 Y N 1.059 121.268 120.300 -0.152 0.000 2.409 86 Y HA 0.555 5.105 4.550 -0.000 0.000 0.343 86 Y C -0.669 175.166 175.900 -0.108 0.000 0.973 86 Y CA -1.027 57.065 58.100 -0.013 0.000 1.064 86 Y CB 1.494 39.992 38.460 0.064 0.000 1.207 86 Y HN 0.588 nan 8.280 nan 0.000 0.452 87 Y N 1.235 121.811 120.300 0.459 0.000 2.462 87 Y HA 0.587 5.137 4.550 -0.000 0.000 0.346 87 Y C -0.339 175.815 175.900 0.424 0.000 0.976 87 Y CA -1.332 57.006 58.100 0.397 0.000 1.044 87 Y CB 1.766 40.357 38.460 0.218 0.000 1.230 87 Y HN 0.737 nan 8.280 nan 0.000 0.455 88 c N 1.885 120.680 118.600 0.325 0.000 2.417 88 c HA 0.713 5.283 4.570 -0.000 0.000 0.324 88 c C -0.796 173.297 174.090 0.004 0.000 1.240 88 c CA -0.735 55.420 56.329 -0.290 0.000 1.632 88 c CB 1.192 43.058 42.510 -1.072 0.000 2.241 88 c HN 0.854 nan 8.230 nan 0.000 0.499 89 Q N 3.169 122.915 119.800 -0.090 0.000 2.333 89 Q HA 0.325 4.664 4.340 -0.000 0.000 0.267 89 Q C -1.175 174.649 176.000 -0.294 0.000 1.012 89 Q CA -0.004 55.719 55.803 -0.132 0.000 0.824 89 Q CB 1.910 30.691 28.738 0.072 0.000 1.290 89 Q HN 0.943 nan 8.270 nan 0.000 0.449 90 Q N 4.512 124.121 119.800 -0.317 0.000 2.331 90 Q HA 0.089 4.429 4.340 -0.000 0.000 0.257 90 Q C -1.403 174.436 176.000 -0.269 0.000 0.957 90 Q CA -0.228 55.424 55.803 -0.252 0.000 0.923 90 Q CB 0.343 28.953 28.738 -0.213 0.000 1.212 90 Q HN 0.804 nan 8.270 nan 0.000 0.443 91 Y N 1.758 121.797 120.300 -0.435 0.000 2.713 91 Y HA 0.404 4.954 4.550 -0.000 0.000 0.269 91 Y C 0.891 176.674 175.900 -0.196 0.000 1.106 91 Y CA -0.453 57.315 58.100 -0.553 0.000 1.174 91 Y CB 0.487 38.422 38.460 -0.875 0.000 1.186 91 Y HN 0.469 nan 8.280 nan 0.000 0.555 92 S N 1.231 116.756 115.700 -0.292 0.000 2.496 92 S HA 0.091 4.561 4.470 -0.000 0.000 0.224 92 S C 0.298 174.854 174.600 -0.072 0.000 0.996 92 S CA 0.268 58.316 58.200 -0.253 0.000 0.927 92 S CB -0.053 63.136 63.200 -0.018 0.000 0.774 92 S HN 0.561 nan 8.310 nan 0.000 0.524 93 K N 0.099 120.521 120.400 0.036 0.000 2.578 93 K HA 0.164 4.484 4.320 -0.000 0.000 0.263 93 K C -1.737 174.980 176.600 0.195 0.000 0.973 93 K CA -0.546 55.826 56.287 0.142 0.000 0.909 93 K CB 0.088 32.638 32.500 0.083 0.000 1.326 93 K HN 0.037 nan 8.250 nan 0.000 0.440 94 F N 4.104 124.087 119.950 0.055 0.000 2.506 94 F HA 0.214 4.740 4.527 -0.000 0.000 0.351 94 F C -1.194 174.591 175.800 -0.024 0.000 1.136 94 F CA -1.177 56.799 58.000 -0.039 0.000 1.298 94 F CB 0.073 38.954 39.000 -0.198 0.000 1.145 94 F HN 0.365 nan 8.300 nan 0.000 0.593 95 P HA -0.055 nan 4.420 nan 0.000 0.271 95 P C -0.530 176.800 177.300 0.050 0.000 1.216 95 P CA -0.370 62.781 63.100 0.085 0.000 0.776 95 P CB 0.523 32.255 31.700 0.055 0.000 0.881 96 W N 2.028 123.159 121.300 -0.281 0.000 2.079 96 W HA 0.266 4.926 4.660 -0.000 0.000 0.354 96 W C 0.696 176.987 176.519 -0.380 0.000 1.302 96 W CA 0.443 57.537 57.345 -0.419 0.000 1.281 96 W CB -0.267 28.880 29.460 -0.522 0.000 1.165 96 W HN 0.374 nan 8.180 nan 0.000 0.603 97 T N -0.465 113.920 114.554 -0.282 0.000 2.889 97 T HA 0.658 5.008 4.350 -0.000 0.000 0.315 97 T C -1.149 173.259 174.700 -0.487 0.000 1.291 97 T CA -0.918 60.986 62.100 -0.326 0.000 1.028 97 T CB 1.461 70.265 68.868 -0.107 0.000 1.235 97 T HN 0.025 nan 8.240 nan 0.000 0.491 98 F N 0.120 120.091 119.950 0.036 0.000 2.575 98 F HA 0.798 5.324 4.527 -0.000 0.000 0.330 98 F C 1.332 177.192 175.800 0.101 0.000 1.056 98 F CA -0.603 57.436 58.000 0.065 0.000 0.964 98 F CB 1.180 40.221 39.000 0.068 0.000 1.258 98 F HN 0.977 nan 8.300 nan 0.000 0.484 99 G N -0.093 108.933 108.800 0.377 0.000 2.529 99 G HA2 0.378 4.338 3.960 -0.000 0.000 0.234 99 G HA3 0.378 4.338 3.960 -0.000 0.000 0.234 99 G C 0.825 175.916 174.900 0.318 0.000 1.527 99 G CA -0.050 45.212 45.100 0.269 0.000 1.062 99 G HN 0.928 nan 8.290 nan 0.000 0.558 100 G N -1.625 107.317 108.800 0.236 0.000 3.324 100 G HA2 0.547 4.507 3.960 -0.000 0.000 0.251 100 G HA3 0.547 4.507 3.960 -0.000 0.000 0.251 100 G C 0.764 175.748 174.900 0.141 0.000 1.072 100 G CA 0.821 46.048 45.100 0.212 0.000 0.787 100 G HN 1.861 nan 8.290 nan 0.000 0.537 101 G N -0.503 108.303 108.800 0.011 0.000 2.757 101 G HA2 0.039 3.999 3.960 -0.000 0.000 0.686 101 G HA3 0.039 3.999 3.960 -0.000 0.000 0.686 101 G C -0.450 174.333 174.900 -0.195 0.000 1.452 101 G CA -0.183 44.594 45.100 -0.538 0.000 0.922 101 G HN 0.664 nan 8.290 nan 0.000 0.588 102 T N 2.751 117.218 114.554 -0.146 0.000 2.864 102 T HA 0.439 4.789 4.350 -0.000 0.000 0.299 102 T C 0.270 175.003 174.700 0.055 0.000 1.011 102 T CA -0.698 61.406 62.100 0.007 0.000 0.975 102 T CB 1.125 70.036 68.868 0.072 0.000 0.962 102 T HN 0.634 nan 8.240 nan 0.000 0.448 103 K N 2.524 122.944 120.400 0.034 0.000 2.349 103 K HA 0.302 4.622 4.320 -0.000 0.000 0.288 103 K C -0.496 176.171 176.600 0.112 0.000 1.058 103 K CA -0.633 55.694 56.287 0.067 0.000 0.953 103 K CB 0.632 33.166 32.500 0.056 0.000 0.997 103 K HN 0.287 nan 8.250 nan 0.000 0.477 104 L N 4.472 125.795 121.223 0.167 0.000 2.283 104 L HA 0.207 4.547 4.340 -0.000 0.000 0.281 104 L C -0.213 176.740 176.870 0.139 0.000 1.033 104 L CA 0.285 55.222 54.840 0.163 0.000 0.848 104 L CB 0.511 42.725 42.059 0.259 0.000 1.226 104 L HN 0.606 nan 8.230 nan 0.000 0.429 105 E N 4.383 124.658 120.200 0.126 0.000 3.262 105 E HA 0.564 4.914 4.350 -0.000 0.000 0.257 105 E C -0.806 175.877 176.600 0.137 0.000 1.195 105 E CA -0.880 55.607 56.400 0.145 0.000 1.160 105 E CB 1.493 31.312 29.700 0.197 0.000 1.416 105 E HN 0.630 nan 8.360 nan 0.000 0.630 106 I N -1.122 119.550 120.570 0.170 0.000 2.499 106 I HA 0.502 4.672 4.170 -0.000 0.000 0.288 106 I C -0.809 175.418 176.117 0.184 0.000 1.048 106 I CA -1.268 60.113 61.300 0.135 0.000 1.062 106 I CB 1.655 39.703 38.000 0.081 0.000 1.238 106 I HN 0.080 nan 8.210 nan 0.000 0.426 107 K N 5.517 125.999 120.400 0.137 0.000 2.379 107 K HA 0.296 4.616 4.320 -0.000 0.000 0.284 107 K C -0.581 175.970 176.600 -0.082 0.000 1.044 107 K CA 0.091 56.458 56.287 0.133 0.000 0.974 107 K CB 0.477 33.039 32.500 0.103 0.000 0.962 107 K HN 0.717 nan 8.250 nan 0.000 0.474 108 R N 3.273 123.508 120.500 -0.441 0.000 2.538 108 R HA 0.418 4.758 4.340 -0.000 0.000 0.292 108 R C -1.228 174.682 176.300 -0.652 0.000 1.008 108 R CA -0.639 55.114 56.100 -0.579 0.000 0.896 108 R CB 1.509 31.424 30.300 -0.641 0.000 1.187 108 R HN 0.763 nan 8.270 nan 0.000 0.440 109 A N 4.155 126.813 122.820 -0.269 0.000 2.558 109 A HA -0.036 4.284 4.320 -0.000 0.000 0.262 109 A C -0.346 177.189 177.584 -0.083 0.000 1.049 109 A CA 0.508 52.473 52.037 -0.120 0.000 0.804 109 A CB -0.650 18.315 19.000 -0.058 0.000 0.957 109 A HN 0.762 nan 8.150 nan 0.000 0.520 110 D N 0.900 121.358 120.400 0.096 0.000 2.560 110 D HA 0.306 4.946 4.640 -0.000 0.000 0.226 110 D C 0.335 176.756 176.300 0.202 0.000 1.222 110 D CA 1.721 55.905 54.000 0.307 0.000 0.880 110 D CB 0.242 41.229 40.800 0.311 0.000 1.234 110 D HN 1.018 nan 8.370 nan 0.000 0.515 111 A N -0.060 122.917 122.820 0.262 0.000 2.589 111 A HA 0.716 5.036 4.320 -0.000 0.000 0.296 111 A C -1.177 176.458 177.584 0.085 0.000 1.062 111 A CA -0.451 51.676 52.037 0.149 0.000 0.686 111 A CB 1.407 20.478 19.000 0.117 0.000 1.282 111 A HN 0.734 nan 8.150 nan 0.000 0.404 112 A N 2.238 125.079 122.820 0.034 0.000 2.310 112 A HA 0.799 5.119 4.320 -0.000 0.000 0.299 112 A C -2.390 175.182 177.584 -0.019 0.000 1.147 112 A CA -1.736 50.264 52.037 -0.061 0.000 0.818 112 A CB -0.095 18.904 19.000 -0.002 0.000 1.096 112 A HN 0.587 nan 8.150 nan 0.000 0.495 113 P HA 0.031 nan 4.420 nan 0.000 0.258 113 P C -0.327 177.004 177.300 0.051 0.000 1.214 113 P CA 0.425 63.538 63.100 0.022 0.000 0.872 113 P CB -0.285 31.287 31.700 -0.214 0.000 0.890 114 T N 3.933 118.551 114.554 0.106 0.000 3.162 114 T HA 0.147 4.497 4.350 -0.000 0.000 0.264 114 T C 0.923 175.687 174.700 0.107 0.000 0.959 114 T CA -0.210 61.942 62.100 0.086 0.000 1.118 114 T CB -0.530 68.390 68.868 0.086 0.000 0.979 114 T HN 0.121 nan 8.240 nan 0.000 0.679 115 V N 2.780 122.737 119.914 0.072 0.000 3.096 115 V HA 0.392 4.512 4.120 -0.000 0.000 0.306 115 V C 0.559 176.717 176.094 0.106 0.000 1.088 115 V CA -0.387 61.960 62.300 0.077 0.000 1.129 115 V CB 1.078 32.908 31.823 0.012 0.000 1.014 115 V HN 0.864 nan 8.190 nan 0.000 0.486 116 S N 2.615 118.406 115.700 0.151 0.000 2.550 116 S HA 0.413 4.883 4.470 -0.000 0.000 0.274 116 S C -0.853 173.877 174.600 0.217 0.000 1.110 116 S CA -0.404 57.901 58.200 0.175 0.000 1.013 116 S CB 1.127 64.565 63.200 0.397 0.000 1.152 116 S HN 0.621 nan 8.310 nan 0.000 0.450 117 I N 2.593 123.157 120.570 -0.011 0.000 2.664 117 I HA 0.840 5.010 4.170 -0.000 0.000 0.308 117 I C -1.611 174.395 176.117 -0.185 0.000 0.984 117 I CA -0.552 60.788 61.300 0.066 0.000 1.213 117 I CB 0.672 38.721 38.000 0.081 0.000 1.379 117 I HN 0.539 nan 8.210 nan 0.000 0.501 118 F N 4.899 124.804 119.950 -0.075 0.000 2.601 118 F HA 0.598 5.125 4.527 -0.000 0.000 0.309 118 F C -2.366 173.234 175.800 -0.334 0.000 1.089 118 F CA -1.933 55.948 58.000 -0.198 0.000 0.940 118 F CB 1.401 40.346 39.000 -0.092 0.000 1.273 118 F HN 0.276 nan 8.300 nan 0.000 0.450 119 P HA 0.288 nan 4.420 nan 0.000 0.277 119 P C -2.661 174.544 177.300 -0.159 0.000 1.240 119 P CA -1.564 61.311 63.100 -0.374 0.000 0.798 119 P CB 0.312 31.784 31.700 -0.381 0.000 0.979 120 P HA 0.028 nan 4.420 nan 0.000 0.263 120 P C 0.090 177.285 177.300 -0.175 0.000 1.276 120 P CA 0.354 63.271 63.100 -0.305 0.000 0.986 120 P CB -0.259 31.037 31.700 -0.674 0.000 1.105 121 S N 3.157 118.799 115.700 -0.096 0.000 2.711 121 S HA -0.136 4.334 4.470 -0.000 0.000 0.320 121 S C 1.865 176.439 174.600 -0.043 0.000 1.240 121 S CA 0.604 58.776 58.200 -0.046 0.000 1.034 121 S CB 0.138 63.318 63.200 -0.034 0.000 0.741 121 S HN 0.460 nan 8.310 nan 0.000 0.496 122 S N 3.762 119.456 115.700 -0.011 0.000 2.389 122 S HA -0.242 4.228 4.470 -0.000 0.000 0.229 122 S C 1.543 176.140 174.600 -0.005 0.000 1.048 122 S CA 2.402 60.605 58.200 0.005 0.000 1.117 122 S CB -0.927 62.284 63.200 0.018 0.000 1.020 122 S HN 0.896 nan 8.310 nan 0.000 0.430 123 E N 0.888 121.084 120.200 -0.007 0.000 2.136 123 E HA -0.275 4.075 4.350 -0.000 0.000 0.202 123 E C 2.217 178.806 176.600 -0.018 0.000 1.019 123 E CA 1.894 58.289 56.400 -0.009 0.000 0.819 123 E CB -0.412 29.282 29.700 -0.010 0.000 0.739 123 E HN 0.748 nan 8.360 nan 0.000 0.458 124 Q N 0.305 120.084 119.800 -0.035 0.000 2.050 124 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 124 Q C 2.094 178.068 176.000 -0.043 0.000 0.980 124 Q CA 1.401 57.175 55.803 -0.049 0.000 0.840 124 Q CB -0.098 28.593 28.738 -0.078 0.000 0.898 124 Q HN 0.350 nan 8.270 nan 0.000 0.424 125 L N -0.045 121.151 121.223 -0.045 0.000 2.201 125 L HA -0.127 4.213 4.340 -0.000 0.000 0.212 125 L C 2.389 179.268 176.870 0.014 0.000 1.105 125 L CA 1.192 56.023 54.840 -0.014 0.000 0.775 125 L CB -0.547 41.517 42.059 0.008 0.000 0.913 125 L HN 0.226 nan 8.230 nan 0.000 0.440 126 T N -1.052 113.507 114.554 0.008 0.000 2.833 126 T HA -0.135 4.215 4.350 -0.000 0.000 0.269 126 T C 2.035 176.741 174.700 0.010 0.000 1.054 126 T CA 1.648 63.756 62.100 0.014 0.000 1.135 126 T CB -0.058 68.816 68.868 0.009 0.000 0.869 126 T HN 0.264 nan 8.240 nan 0.000 0.466 127 S N -0.339 115.362 115.700 0.002 0.000 2.528 127 S HA 0.357 4.827 4.470 -0.000 0.000 0.219 127 S C 1.418 176.019 174.600 0.003 0.000 0.985 127 S CA 0.504 58.704 58.200 -0.000 0.000 0.914 127 S CB 0.315 63.511 63.200 -0.007 0.000 0.776 127 S HN 0.742 nan 8.310 nan 0.000 0.526 128 G N 0.658 109.462 108.800 0.007 0.000 2.226 128 G HA2 0.117 4.077 3.960 -0.000 0.000 0.176 128 G HA3 0.117 4.077 3.960 -0.000 0.000 0.176 128 G C -0.019 174.885 174.900 0.007 0.000 1.042 128 G CA -0.408 44.700 45.100 0.014 0.000 0.732 128 G HN 0.826 nan 8.290 nan 0.000 0.494 129 G N -1.488 107.307 108.800 -0.008 0.000 2.684 129 G HA2 1.045 5.005 3.960 -0.000 0.000 0.290 129 G HA3 1.045 5.005 3.960 -0.000 0.000 0.290 129 G C -0.800 174.056 174.900 -0.073 0.000 1.425 129 G CA 0.280 45.363 45.100 -0.028 0.000 0.822 129 G HN 1.899 nan 8.290 nan 0.000 0.482 130 A N 0.189 122.946 122.820 -0.104 0.000 2.456 130 A HA 0.799 5.119 4.320 -0.000 0.000 0.288 130 A C -0.398 177.060 177.584 -0.211 0.000 1.042 130 A CA -0.365 51.540 52.037 -0.220 0.000 0.738 130 A CB 1.311 20.119 19.000 -0.319 0.000 1.266 130 A HN 1.079 nan 8.150 nan 0.000 0.407 131 S N 0.097 115.667 115.700 -0.217 0.000 2.664 131 S HA 0.745 5.215 4.470 -0.000 0.000 0.304 131 S C -0.467 174.022 174.600 -0.185 0.000 1.099 131 S CA -0.589 57.495 58.200 -0.192 0.000 1.003 131 S CB 1.836 64.946 63.200 -0.150 0.000 1.092 131 S HN 0.943 nan 8.310 nan 0.000 0.525 132 V N 2.414 122.240 119.914 -0.147 0.000 2.465 132 V HA 0.234 4.354 4.120 -0.000 0.000 0.263 132 V C -0.326 175.874 176.094 0.176 0.000 0.981 132 V CA -0.646 61.679 62.300 0.042 0.000 0.838 132 V CB 0.848 32.764 31.823 0.154 0.000 1.068 132 V HN 0.705 nan 8.190 nan 0.000 0.458 133 V N 1.712 121.646 119.914 0.033 0.000 2.872 133 V HA 0.147 4.267 4.120 -0.000 0.000 0.307 133 V C 0.486 176.573 176.094 -0.013 0.000 1.072 133 V CA 0.034 62.258 62.300 -0.127 0.000 1.148 133 V CB 1.302 32.875 31.823 -0.416 0.000 0.954 133 V HN 0.931 nan 8.190 nan 0.000 0.490 134 c N 6.262 124.740 118.600 -0.202 0.000 3.027 134 c HA 0.500 5.070 4.570 -0.000 0.000 0.350 134 c C -0.659 173.307 174.090 -0.206 0.000 1.042 134 c CA -0.966 55.311 56.329 -0.088 0.000 1.350 134 c CB -0.899 41.600 42.510 -0.018 0.000 1.809 134 c HN 0.646 nan 8.230 nan 0.000 0.513 135 F N 5.481 125.522 119.950 0.151 0.000 2.472 135 F HA 0.512 5.039 4.527 -0.000 0.000 0.364 135 F C 0.260 176.119 175.800 0.098 0.000 1.090 135 F CA -0.399 57.659 58.000 0.097 0.000 1.188 135 F CB 0.687 39.740 39.000 0.089 0.000 1.105 135 F HN 0.276 nan 8.300 nan 0.000 0.536 136 L N 5.632 127.013 121.223 0.263 0.000 2.301 136 L HA 0.361 4.701 4.340 -0.000 0.000 0.278 136 L C -0.342 176.766 176.870 0.398 0.000 1.022 136 L CA -0.459 54.519 54.840 0.229 0.000 0.854 136 L CB 0.135 42.244 42.059 0.083 0.000 1.226 136 L HN 0.468 nan 8.230 nan 0.000 0.429 137 N N 2.640 121.532 118.700 0.320 0.000 2.443 137 N HA 0.339 5.079 4.740 -0.000 0.000 0.293 137 N C 0.084 175.724 175.510 0.217 0.000 1.159 137 N CA -0.632 52.570 53.050 0.255 0.000 0.904 137 N CB 1.105 39.672 38.487 0.132 0.000 1.214 137 N HN 0.390 nan 8.380 nan 0.000 0.513 138 N N 0.054 118.785 118.700 0.052 0.000 2.701 138 N HA -0.210 4.530 4.740 -0.000 0.000 0.250 138 N C -0.567 174.970 175.510 0.045 0.000 1.046 138 N CA 0.704 53.749 53.050 -0.009 0.000 0.733 138 N CB -1.403 37.097 38.487 0.021 0.000 0.973 138 N HN 0.457 nan 8.380 nan 0.000 0.541 139 F N -0.786 119.235 119.950 0.120 0.000 2.380 139 F HA 0.743 5.270 4.527 -0.000 0.000 0.319 139 F C 0.008 175.975 175.800 0.278 0.000 1.113 139 F CA -1.245 56.787 58.000 0.055 0.000 1.056 139 F CB 0.682 39.581 39.000 -0.168 0.000 1.289 139 F HN 0.019 nan 8.300 nan 0.000 0.515 140 Y N 0.855 121.360 120.300 0.342 0.000 2.480 140 Y HA 0.502 5.052 4.550 -0.000 0.000 0.329 140 Y C -3.014 173.180 175.900 0.491 0.000 1.127 140 Y CA -2.249 56.059 58.100 0.348 0.000 1.037 140 Y CB 2.306 40.899 38.460 0.222 0.000 1.320 140 Y HN 0.413 nan 8.280 nan 0.000 0.446 141 P HA 0.246 nan 4.420 nan 0.000 0.312 141 P C -0.179 176.944 177.300 -0.294 0.000 1.308 141 P CA -0.171 62.421 63.100 -0.848 0.000 0.743 141 P CB 0.819 32.004 31.700 -0.858 0.000 1.364 142 K N -0.486 119.487 120.400 -0.710 0.000 2.097 142 K HA -0.062 4.258 4.320 -0.000 0.000 0.205 142 K C -0.157 176.467 176.600 0.040 0.000 1.050 142 K CA 1.373 57.380 56.287 -0.467 0.000 0.938 142 K CB -0.928 31.102 32.500 -0.784 0.000 0.718 142 K HN 0.254 nan 8.250 nan 0.000 0.442 143 D N 2.257 122.602 120.400 -0.093 0.000 2.551 143 D HA 0.004 4.644 4.640 -0.000 0.000 0.248 143 D C 0.098 176.380 176.300 -0.030 0.000 1.238 143 D CA 0.631 54.594 54.000 -0.062 0.000 1.236 143 D CB -0.058 40.664 40.800 -0.129 0.000 1.133 143 D HN 0.314 nan 8.370 nan 0.000 0.504 144 I N 0.904 121.523 120.570 0.082 0.000 3.709 144 I HA 0.390 4.560 4.170 -0.000 0.000 0.274 144 I C -0.570 175.578 176.117 0.053 0.000 1.240 144 I CA -0.903 60.400 61.300 0.005 0.000 1.076 144 I CB 2.062 39.910 38.000 -0.252 0.000 1.389 144 I HN -0.008 nan 8.210 nan 0.000 0.529 145 N N 0.749 119.461 118.700 0.020 0.000 2.666 145 N HA 0.313 5.053 4.740 -0.000 0.000 0.260 145 N C -1.774 173.753 175.510 0.029 0.000 1.077 145 N CA -0.309 52.781 53.050 0.066 0.000 1.026 145 N CB 1.560 40.072 38.487 0.041 0.000 1.653 145 N HN 0.211 nan 8.380 nan 0.000 0.533 146 V N 2.535 122.490 119.914 0.069 0.000 2.716 146 V HA 0.619 4.739 4.120 -0.000 0.000 0.304 146 V C -0.017 176.109 176.094 0.054 0.000 1.053 146 V CA -0.488 61.827 62.300 0.024 0.000 0.984 146 V CB 1.781 33.639 31.823 0.058 0.000 1.021 146 V HN 0.641 nan 8.190 nan 0.000 0.467 147 K N 2.164 122.545 120.400 -0.032 0.000 2.513 147 K HA 0.381 4.701 4.320 -0.000 0.000 0.251 147 K C -2.226 174.319 176.600 -0.092 0.000 0.939 147 K CA -0.560 55.737 56.287 0.017 0.000 0.793 147 K CB 1.608 34.103 32.500 -0.008 0.000 1.241 147 K HN 0.608 nan 8.250 nan 0.000 0.431 148 W N 3.326 124.635 121.300 0.015 0.000 2.520 148 W HA 0.459 5.119 4.660 -0.000 0.000 0.323 148 W C -0.463 176.061 176.519 0.009 0.000 1.062 148 W CA -0.405 56.952 57.345 0.020 0.000 1.215 148 W CB 1.698 31.174 29.460 0.026 0.000 1.340 148 W HN 0.299 nan 8.180 nan 0.000 0.516 149 K N 4.486 124.989 120.400 0.173 0.000 2.541 149 K HA 0.488 4.808 4.320 -0.000 0.000 0.250 149 K C -1.133 175.499 176.600 0.054 0.000 0.950 149 K CA -0.696 55.639 56.287 0.081 0.000 0.805 149 K CB 1.881 34.380 32.500 -0.001 0.000 1.166 149 K HN 0.339 nan 8.250 nan 0.000 0.430 150 I N 2.809 123.374 120.570 -0.009 0.000 2.355 150 I HA 0.160 4.330 4.170 -0.000 0.000 0.288 150 I C -0.490 175.468 176.117 -0.265 0.000 0.999 150 I CA -0.597 60.595 61.300 -0.180 0.000 1.163 150 I CB 1.218 39.066 38.000 -0.254 0.000 1.316 150 I HN 0.623 nan 8.210 nan 0.000 0.454 151 D N 5.753 125.988 120.400 -0.276 0.000 2.812 151 D HA -0.192 4.447 4.640 -0.000 0.000 0.237 151 D C 1.295 177.523 176.300 -0.120 0.000 1.162 151 D CA 1.316 55.200 54.000 -0.193 0.000 0.740 151 D CB -0.784 39.913 40.800 -0.173 0.000 1.000 151 D HN 1.147 nan 8.370 nan 0.000 0.416 152 G N -0.362 108.380 108.800 -0.098 0.000 2.494 152 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.252 152 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.252 152 G C 0.582 175.455 174.900 -0.044 0.000 1.025 152 G CA 0.936 45.999 45.100 -0.061 0.000 0.638 152 G HN 0.642 nan 8.290 nan 0.000 0.544 153 S N 1.328 116.994 115.700 -0.056 0.000 2.505 153 S HA 0.422 4.892 4.470 -0.000 0.000 0.276 153 S C 0.320 174.912 174.600 -0.012 0.000 1.274 153 S CA -0.203 57.977 58.200 -0.034 0.000 1.053 153 S CB 1.641 64.815 63.200 -0.043 0.000 0.919 153 S HN 0.564 nan 8.310 nan 0.000 0.490 154 E N 1.634 121.843 120.200 0.015 0.000 2.404 154 E HA 0.238 4.588 4.350 -0.000 0.000 0.261 154 E C 0.030 176.666 176.600 0.059 0.000 1.074 154 E CA -0.227 56.204 56.400 0.051 0.000 0.917 154 E CB 0.538 30.268 29.700 0.051 0.000 0.965 154 E HN 0.385 nan 8.360 nan 0.000 0.433 155 R N 1.292 121.853 120.500 0.102 0.000 2.686 155 R HA 0.171 4.511 4.340 -0.000 0.000 0.283 155 R C -0.187 176.156 176.300 0.072 0.000 0.978 155 R CA -0.250 55.895 56.100 0.076 0.000 0.897 155 R CB 1.194 31.538 30.300 0.075 0.000 1.192 155 R HN 0.460 nan 8.270 nan 0.000 0.457 156 Q N 0.713 120.532 119.800 0.031 0.000 2.342 156 Q HA 0.250 4.590 4.340 -0.000 0.000 0.261 156 Q C -0.409 175.578 176.000 -0.022 0.000 0.841 156 Q CA 0.067 55.881 55.803 0.019 0.000 0.969 156 Q CB 0.519 29.276 28.738 0.032 0.000 1.136 156 Q HN 0.468 nan 8.270 nan 0.000 0.528 157 N N 1.111 119.796 118.700 -0.026 0.000 2.442 157 N HA 0.209 4.949 4.740 -0.000 0.000 0.265 157 N C 0.781 176.237 175.510 -0.090 0.000 1.138 157 N CA 1.257 54.283 53.050 -0.039 0.000 0.956 157 N CB 1.006 39.484 38.487 -0.015 0.000 1.067 157 N HN 0.435 nan 8.380 nan 0.000 0.474 158 G N 1.265 110.003 108.800 -0.103 0.000 2.175 158 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.244 158 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.244 158 G C -0.078 174.671 174.900 -0.250 0.000 0.982 158 G CA -0.186 44.820 45.100 -0.157 0.000 0.641 158 G HN 0.468 nan 8.290 nan 0.000 0.527 159 V N 2.405 122.177 119.914 -0.237 0.000 2.356 159 V HA 0.539 4.659 4.120 -0.000 0.000 0.258 159 V C 0.792 176.808 176.094 -0.130 0.000 1.065 159 V CA -0.056 62.070 62.300 -0.289 0.000 0.935 159 V CB 0.835 32.532 31.823 -0.210 0.000 1.061 159 V HN 0.340 nan 8.190 nan 0.000 0.484 160 L N 5.242 126.383 121.223 -0.136 0.000 2.334 160 L HA 0.699 5.039 4.340 -0.000 0.000 0.272 160 L C 0.036 176.873 176.870 -0.054 0.000 1.020 160 L CA -0.533 54.273 54.840 -0.055 0.000 0.812 160 L CB 1.687 43.707 42.059 -0.064 0.000 1.264 160 L HN 0.523 nan 8.230 nan 0.000 0.439 161 N N 0.113 118.793 118.700 -0.033 0.000 2.571 161 N HA 0.518 5.258 4.740 -0.000 0.000 0.273 161 N C -1.577 173.787 175.510 -0.243 0.000 1.340 161 N CA -0.500 52.408 53.050 -0.238 0.000 0.789 161 N CB 2.330 40.587 38.487 -0.384 0.000 1.514 161 N HN 0.460 nan 8.380 nan 0.000 0.499 162 S N 0.312 115.694 115.700 -0.529 0.000 2.626 162 S HA 0.456 4.926 4.470 -0.000 0.000 0.275 162 S C -1.976 172.482 174.600 -0.238 0.000 1.175 162 S CA -0.708 57.399 58.200 -0.154 0.000 0.982 162 S CB 0.539 63.724 63.200 -0.024 0.000 1.093 162 S HN 0.412 nan 8.310 nan 0.000 0.472 163 W N 3.802 125.185 121.300 0.138 0.000 2.478 163 W HA 0.384 5.044 4.660 -0.000 0.000 0.318 163 W C 0.763 177.365 176.519 0.139 0.000 1.062 163 W CA -0.737 56.713 57.345 0.175 0.000 1.210 163 W CB 1.836 31.409 29.460 0.189 0.000 1.325 163 W HN 0.767 nan 8.180 nan 0.000 0.496 164 T N -0.967 113.762 114.554 0.292 0.000 2.881 164 T HA 0.251 4.600 4.350 -0.000 0.000 0.278 164 T C 0.117 174.902 174.700 0.142 0.000 0.982 164 T CA -0.632 61.562 62.100 0.157 0.000 0.989 164 T CB 1.775 70.675 68.868 0.054 0.000 1.058 164 T HN 0.267 nan 8.240 nan 0.000 0.529 165 D N 0.551 120.970 120.400 0.032 0.000 2.383 165 D HA 0.120 4.759 4.640 -0.000 0.000 0.248 165 D C 0.206 176.322 176.300 -0.307 0.000 1.170 165 D CA -0.354 53.625 54.000 -0.036 0.000 0.977 165 D CB 0.646 41.439 40.800 -0.012 0.000 1.120 165 D HN 0.672 nan 8.370 nan 0.000 0.481 166 Q N 0.976 120.521 119.800 -0.425 0.000 2.300 166 Q HA -0.054 4.286 4.340 -0.000 0.000 0.280 166 Q C -0.352 175.448 176.000 -0.333 0.000 1.033 166 Q CA 0.007 55.401 55.803 -0.681 0.000 0.903 166 Q CB 0.593 29.140 28.738 -0.319 0.000 1.195 166 Q HN 0.287 nan 8.270 nan 0.000 0.386 167 D N 2.180 122.391 120.400 -0.315 0.000 2.371 167 D HA -0.037 4.603 4.640 -0.000 0.000 0.256 167 D C 0.611 176.843 176.300 -0.115 0.000 1.193 167 D CA 0.189 54.087 54.000 -0.170 0.000 0.881 167 D CB 1.013 41.723 40.800 -0.149 0.000 1.143 167 D HN 0.695 nan 8.370 nan 0.000 0.473 168 S N 3.403 119.057 115.700 -0.077 0.000 2.537 168 S HA -0.132 4.337 4.470 -0.000 0.000 0.240 168 S C 1.227 175.803 174.600 -0.040 0.000 0.981 168 S CA 0.722 58.893 58.200 -0.048 0.000 0.948 168 S CB 0.125 63.306 63.200 -0.032 0.000 0.759 168 S HN 0.504 nan 8.310 nan 0.000 0.531 169 K N 1.325 121.696 120.400 -0.048 0.000 2.161 169 K HA 0.067 4.387 4.320 -0.000 0.000 0.205 169 K C 1.219 177.793 176.600 -0.042 0.000 1.035 169 K CA 0.975 57.239 56.287 -0.039 0.000 0.970 169 K CB -0.125 32.353 32.500 -0.038 0.000 0.866 169 K HN 0.477 nan 8.250 nan 0.000 0.461 170 D N 0.163 120.533 120.400 -0.051 0.000 2.368 170 D HA 0.025 4.665 4.640 -0.000 0.000 0.218 170 D C -0.554 175.714 176.300 -0.054 0.000 1.112 170 D CA -0.072 53.898 54.000 -0.050 0.000 0.834 170 D CB 0.210 40.983 40.800 -0.044 0.000 0.953 170 D HN -0.048 nan 8.370 nan 0.000 0.505 171 S N -0.439 115.227 115.700 -0.057 0.000 3.491 171 S HA -0.180 4.290 4.470 -0.000 0.000 0.371 171 S C 0.552 175.177 174.600 0.043 0.000 0.980 171 S CA 1.065 59.248 58.200 -0.028 0.000 1.204 171 S CB -2.586 60.609 63.200 -0.010 0.000 0.915 171 S HN 0.853 nan 8.310 nan 0.000 0.482 172 T N -2.411 112.107 114.554 -0.060 0.000 2.807 172 T HA 0.819 5.169 4.350 -0.000 0.000 0.277 172 T C -0.811 173.707 174.700 -0.303 0.000 1.006 172 T CA -0.833 61.294 62.100 0.045 0.000 1.006 172 T CB 1.198 70.071 68.868 0.008 0.000 1.274 172 T HN 0.129 nan 8.240 nan 0.000 0.569 173 Y N -0.688 119.365 120.300 -0.412 0.000 2.545 173 Y HA 0.735 5.285 4.550 -0.000 0.000 0.348 173 Y C 0.190 175.603 175.900 -0.812 0.000 1.002 173 Y CA -0.975 56.793 58.100 -0.554 0.000 1.039 173 Y CB 2.618 40.733 38.460 -0.575 0.000 1.271 173 Y HN 0.870 nan 8.280 nan 0.000 0.467 174 S N 2.527 118.129 115.700 -0.164 0.000 2.634 174 S HA 0.772 5.242 4.470 -0.000 0.000 0.296 174 S C -1.197 173.556 174.600 0.254 0.000 1.104 174 S CA -0.991 57.254 58.200 0.075 0.000 0.920 174 S CB 2.101 65.332 63.200 0.052 0.000 1.111 174 S HN 0.665 nan 8.310 nan 0.000 0.493 175 M N 2.560 122.334 119.600 0.290 0.000 2.295 175 M HA 0.334 4.814 4.480 -0.000 0.000 0.219 175 M C -0.736 175.551 176.300 -0.021 0.000 0.981 175 M CA -0.178 55.147 55.300 0.041 0.000 1.019 175 M CB 1.207 33.778 32.600 -0.048 0.000 2.528 175 M HN 0.669 nan 8.290 nan 0.000 0.445 176 S N 2.593 118.284 115.700 -0.015 0.000 2.584 176 S HA 0.610 5.080 4.470 -0.000 0.000 0.270 176 S C -0.380 174.114 174.600 -0.177 0.000 1.346 176 S CA 0.178 58.345 58.200 -0.055 0.000 1.018 176 S CB 1.090 64.303 63.200 0.023 0.000 0.899 176 S HN 0.839 nan 8.310 nan 0.000 0.542 177 S N 1.828 117.440 115.700 -0.147 0.000 2.626 177 S HA 0.526 4.995 4.470 -0.000 0.000 0.275 177 S C -1.260 173.363 174.600 0.038 0.000 1.175 177 S CA -0.626 57.557 58.200 -0.028 0.000 0.982 177 S CB 1.194 64.469 63.200 0.124 0.000 1.093 177 S HN 0.803 nan 8.310 nan 0.000 0.472 178 T N 4.567 119.076 114.554 -0.075 0.000 2.841 178 T HA 0.555 4.905 4.350 -0.000 0.000 0.283 178 T C -1.021 173.432 174.700 -0.411 0.000 1.000 178 T CA -0.466 61.533 62.100 -0.168 0.000 0.977 178 T CB 1.359 70.130 68.868 -0.161 0.000 0.979 178 T HN 0.563 nan 8.240 nan 0.000 0.446 179 L N 3.580 124.419 121.223 -0.639 0.000 2.276 179 L HA 0.460 4.800 4.340 -0.000 0.000 0.286 179 L C -0.193 176.423 176.870 -0.423 0.000 1.024 179 L CA -0.027 54.311 54.840 -0.836 0.000 0.826 179 L CB 0.867 42.055 42.059 -1.451 0.000 1.211 179 L HN 0.661 nan 8.230 nan 0.000 0.422 180 T N 5.920 120.294 114.554 -0.300 0.000 2.781 180 T HA 0.594 4.944 4.350 -0.000 0.000 0.305 180 T C -0.279 174.347 174.700 -0.124 0.000 1.001 180 T CA -0.361 61.629 62.100 -0.183 0.000 0.950 180 T CB 0.457 69.243 68.868 -0.138 0.000 0.955 180 T HN 0.167 nan 8.240 nan 0.000 0.471 181 L N 2.056 123.225 121.223 -0.090 0.000 2.271 181 L HA 0.620 4.960 4.340 -0.000 0.000 0.265 181 L C 0.958 177.835 176.870 0.010 0.000 1.013 181 L CA -0.658 54.175 54.840 -0.011 0.000 0.820 181 L CB 1.238 43.334 42.059 0.061 0.000 1.352 181 L HN 0.485 nan 8.230 nan 0.000 0.443 182 T N -0.891 113.692 114.554 0.049 0.000 2.754 182 T HA 0.134 4.484 4.350 -0.000 0.000 0.286 182 T C 1.071 175.828 174.700 0.095 0.000 0.997 182 T CA -0.514 61.616 62.100 0.050 0.000 0.982 182 T CB 0.821 69.719 68.868 0.050 0.000 1.027 182 T HN 0.567 nan 8.240 nan 0.000 0.529 183 K N 0.706 121.157 120.400 0.086 0.000 1.984 183 K HA -0.173 4.147 4.320 -0.000 0.000 0.209 183 K C 1.846 178.548 176.600 0.171 0.000 1.046 183 K CA 2.161 58.530 56.287 0.136 0.000 0.934 183 K CB -0.491 32.065 32.500 0.092 0.000 0.717 183 K HN 0.735 nan 8.250 nan 0.000 0.438 184 D N 0.173 120.635 120.400 0.103 0.000 2.158 184 D HA -0.251 4.389 4.640 -0.000 0.000 0.197 184 D C 1.813 178.159 176.300 0.076 0.000 0.995 184 D CA 1.584 55.628 54.000 0.074 0.000 0.846 184 D CB -0.311 40.514 40.800 0.041 0.000 0.941 184 D HN 0.506 nan 8.370 nan 0.000 0.456 185 E N -1.392 118.874 120.200 0.110 0.000 2.152 185 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 185 E C 1.752 178.495 176.600 0.238 0.000 0.983 185 E CA 0.384 56.863 56.400 0.133 0.000 0.818 185 E CB -0.260 29.534 29.700 0.156 0.000 0.758 185 E HN 0.443 nan 8.360 nan 0.000 0.467 186 Y N 1.729 122.124 120.300 0.160 0.000 2.145 186 Y HA -0.098 4.452 4.550 -0.000 0.000 0.286 186 Y C 1.195 177.238 175.900 0.238 0.000 1.145 186 Y CA 1.654 59.900 58.100 0.242 0.000 1.148 186 Y CB 0.061 38.599 38.460 0.130 0.000 0.981 186 Y HN -0.007 nan 8.280 nan 0.000 0.507 187 E N 0.403 120.610 120.200 0.013 0.000 2.365 187 E HA 0.020 4.370 4.350 -0.000 0.000 0.188 187 E C 0.664 177.205 176.600 -0.099 0.000 1.102 187 E CA 0.027 56.369 56.400 -0.096 0.000 0.927 187 E CB -0.037 29.668 29.700 0.007 0.000 1.073 187 E HN 0.432 nan 8.360 nan 0.000 0.467 188 R N 0.151 120.578 120.500 -0.122 0.000 2.629 188 R HA 0.191 4.530 4.340 -0.000 0.000 0.408 188 R C -0.212 175.748 176.300 -0.566 0.000 1.057 188 R CA -0.044 55.893 56.100 -0.272 0.000 1.119 188 R CB 0.495 30.638 30.300 -0.261 0.000 1.403 188 R HN 0.086 nan 8.270 nan 0.000 0.576 189 H N -2.294 116.701 119.070 -0.125 0.000 3.001 189 H HA 0.226 4.782 4.556 -0.000 0.000 0.266 189 H C -0.385 174.763 175.328 -0.300 0.000 1.532 189 H CA -0.655 55.263 56.048 -0.216 0.000 1.187 189 H CB 1.164 30.760 29.762 -0.276 0.000 1.881 189 H HN -0.050 nan 8.280 nan 0.000 0.643 190 N N -1.070 117.469 118.700 -0.269 0.000 2.182 190 N HA -0.034 4.706 4.740 -0.000 0.000 0.262 190 N C -0.568 174.642 175.510 -0.500 0.000 1.063 190 N CA 0.285 53.156 53.050 -0.298 0.000 0.787 190 N CB 0.997 39.385 38.487 -0.165 0.000 1.699 190 N HN 0.221 nan 8.380 nan 0.000 0.616 191 S N 0.139 115.480 115.700 -0.600 0.000 2.437 191 S HA 0.493 4.963 4.470 -0.000 0.000 0.305 191 S C -1.661 172.473 174.600 -0.777 0.000 1.109 191 S CA -0.403 57.446 58.200 -0.586 0.000 1.099 191 S CB 0.296 63.305 63.200 -0.318 0.000 1.004 191 S HN 0.240 nan 8.310 nan 0.000 0.475 192 Y N 2.357 122.426 120.300 -0.385 0.000 2.338 192 Y HA 0.409 4.959 4.550 -0.000 0.000 0.333 192 Y C 0.475 176.278 175.900 -0.161 0.000 0.968 192 Y CA -0.840 57.146 58.100 -0.191 0.000 1.123 192 Y CB 2.232 40.618 38.460 -0.124 0.000 1.165 192 Y HN 0.447 nan 8.280 nan 0.000 0.452 193 T N 2.433 116.999 114.554 0.019 0.000 2.856 193 T HA 0.374 4.724 4.350 -0.000 0.000 0.283 193 T C -1.223 173.245 174.700 -0.387 0.000 1.008 193 T CA -0.549 61.475 62.100 -0.126 0.000 0.997 193 T CB 1.421 70.226 68.868 -0.106 0.000 0.992 193 T HN 0.731 nan 8.240 nan 0.000 0.454 194 c N 3.450 121.785 118.600 -0.441 0.000 2.301 194 c HA 0.537 5.107 4.570 -0.000 0.000 0.323 194 c C -0.284 173.593 174.090 -0.355 0.000 1.265 194 c CA -0.486 55.441 56.329 -0.669 0.000 1.503 194 c CB -0.611 41.521 42.510 -0.629 0.000 2.195 194 c HN 0.913 nan 8.230 nan 0.000 0.477 195 E N 3.546 123.557 120.200 -0.315 0.000 2.145 195 E HA 0.575 4.925 4.350 -0.000 0.000 0.270 195 E C -0.652 175.864 176.600 -0.141 0.000 0.906 195 E CA -0.204 56.092 56.400 -0.172 0.000 0.761 195 E CB 1.804 31.433 29.700 -0.117 0.000 1.116 195 E HN 0.811 nan 8.360 nan 0.000 0.408 196 A N 2.992 125.747 122.820 -0.108 0.000 2.256 196 A HA 0.356 4.676 4.320 -0.000 0.000 0.317 196 A C -0.218 177.334 177.584 -0.053 0.000 1.318 196 A CA -0.661 51.319 52.037 -0.094 0.000 0.894 196 A CB 0.541 19.474 19.000 -0.112 0.000 1.165 196 A HN 0.478 nan 8.150 nan 0.000 0.525 197 T N 2.919 117.451 114.554 -0.037 0.000 2.794 197 T HA 0.364 4.714 4.350 -0.000 0.000 0.304 197 T C -0.237 174.467 174.700 0.006 0.000 0.973 197 T CA 0.220 62.312 62.100 -0.013 0.000 0.972 197 T CB -0.241 68.617 68.868 -0.017 0.000 0.952 197 T HN 0.739 nan 8.240 nan 0.000 0.509 198 H N 1.885 120.907 119.070 -0.079 0.000 2.651 198 H HA 0.418 4.974 4.556 -0.000 0.000 0.353 198 H C 1.027 176.337 175.328 -0.030 0.000 1.178 198 H CA -1.166 54.835 56.048 -0.078 0.000 1.224 198 H CB 1.245 30.956 29.762 -0.085 0.000 1.702 198 H HN 0.483 nan 8.280 nan 0.000 0.550 199 K N 0.473 120.544 120.400 -0.548 0.000 2.668 199 K HA -0.008 4.312 4.320 -0.000 0.000 0.204 199 K C 0.265 176.844 176.600 -0.035 0.000 1.016 199 K CA 1.168 57.301 56.287 -0.256 0.000 1.131 199 K CB -0.109 32.211 32.500 -0.301 0.000 0.891 199 K HN 0.632 nan 8.250 nan 0.000 0.499 200 T N -3.693 110.937 114.554 0.126 0.000 3.156 200 T HA 0.062 4.412 4.350 -0.000 0.000 0.236 200 T C 0.765 175.519 174.700 0.090 0.000 0.978 200 T CA -0.094 62.105 62.100 0.165 0.000 1.240 200 T CB -0.014 69.008 68.868 0.257 0.000 0.951 200 T HN 0.089 nan 8.240 nan 0.000 0.420 201 S N 0.911 116.659 115.700 0.081 0.000 2.442 201 S HA 0.396 4.866 4.470 -0.000 0.000 0.297 201 S C 1.087 175.703 174.600 0.027 0.000 1.131 201 S CA -0.539 57.688 58.200 0.046 0.000 1.092 201 S CB 0.893 64.116 63.200 0.038 0.000 0.998 201 S HN 0.426 nan 8.310 nan 0.000 0.478 202 T N 3.206 117.770 114.554 0.017 0.000 2.822 202 T HA -0.060 4.290 4.350 -0.000 0.000 0.270 202 T C 0.681 175.384 174.700 0.004 0.000 1.064 202 T CA 1.174 63.278 62.100 0.007 0.000 1.131 202 T CB -0.062 68.809 68.868 0.005 0.000 0.858 202 T HN 0.501 nan 8.240 nan 0.000 0.483 203 S N 2.127 117.830 115.700 0.006 0.000 2.457 203 S HA 0.358 4.828 4.470 -0.000 0.000 0.289 203 S C -2.498 172.100 174.600 -0.002 0.000 1.163 203 S CA -1.244 56.956 58.200 -0.000 0.000 1.078 203 S CB 1.257 64.457 63.200 -0.001 0.000 0.987 203 S HN 0.088 nan 8.310 nan 0.000 0.482 204 P HA 0.121 nan 4.420 nan 0.000 0.265 204 P C -0.596 176.688 177.300 -0.025 0.000 1.222 204 P CA -0.235 62.854 63.100 -0.019 0.000 0.767 204 P CB -0.013 31.669 31.700 -0.029 0.000 0.801 205 I N 4.371 124.927 120.570 -0.023 0.000 2.662 205 I HA -0.042 4.128 4.170 -0.000 0.000 0.285 205 I C 0.477 176.565 176.117 -0.048 0.000 1.161 205 I CA 0.931 62.215 61.300 -0.027 0.000 1.415 205 I CB 0.041 38.027 38.000 -0.023 0.000 1.385 205 I HN 0.096 nan 8.210 nan 0.000 0.552 206 V N 7.015 126.902 119.914 -0.045 0.000 2.815 206 V HA 0.660 4.780 4.120 -0.000 0.000 0.314 206 V C -0.085 175.980 176.094 -0.049 0.000 1.064 206 V CA -0.980 61.284 62.300 -0.061 0.000 0.952 206 V CB 2.149 33.938 31.823 -0.057 0.000 1.020 206 V HN 0.534 nan 8.190 nan 0.000 0.439 207 K N 2.021 122.385 120.400 -0.060 0.000 2.565 207 K HA 0.744 5.064 4.320 -0.000 0.000 0.251 207 K C -1.272 175.321 176.600 -0.013 0.000 0.956 207 K CA -0.384 55.884 56.287 -0.031 0.000 0.809 207 K CB 2.269 34.750 32.500 -0.032 0.000 1.267 207 K HN 0.790 nan 8.250 nan 0.000 0.438 208 S N 1.138 116.865 115.700 0.044 0.000 2.752 208 S HA 0.803 5.273 4.470 -0.000 0.000 0.284 208 S C -1.373 173.380 174.600 0.255 0.000 1.189 208 S CA -0.890 57.378 58.200 0.113 0.000 0.835 208 S CB 1.397 64.595 63.200 -0.002 0.000 1.192 208 S HN 0.609 nan 8.310 nan 0.000 0.506 209 F N -0.611 119.372 119.950 0.054 0.000 2.858 209 F HA 0.803 5.330 4.527 -0.000 0.000 0.319 209 F C -2.213 173.651 175.800 0.106 0.000 1.166 209 F CA -0.883 57.159 58.000 0.071 0.000 0.899 209 F CB 1.030 40.080 39.000 0.082 0.000 1.332 209 F HN 0.456 nan 8.300 nan 0.000 0.461 210 N N 0.893 119.677 118.700 0.140 0.000 2.454 210 N HA 0.365 5.105 4.740 -0.000 0.000 0.291 210 N C -1.163 174.483 175.510 0.228 0.000 1.079 210 N CA -1.047 52.006 53.050 0.004 0.000 0.893 210 N CB 2.071 40.537 38.487 -0.034 0.000 1.512 210 N HN 0.839 nan 8.380 nan 0.000 0.497 211 R N 0.000 120.649 120.500 0.248 0.000 2.786 211 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 211 R CA 0.000 56.267 56.100 0.278 0.000 0.921 211 R CB 0.000 30.404 30.300 0.173 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535