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 1lil_1_B DATA FIRST_RESID 2 DATA SEQUENCE YEVTQPPSXL SVSPGQTARI TcSGEKLGDA YVCWYQQRPG QSPVVVIYQD DATA SEQUENCE NRRPSGIPER FSGSSSGNTA TLTISGTQTL DEADYYcQVW DSNSVVFGGG DATA SEQUENCE TKLTLGQPKA APSVTLFPPS SEELQANKAT LVcLISDFYP GAVTVAWKAD DATA SEQUENCE SSPVKAGVET TTPSKQSXNN KYAASSYLSL TPEQWKSHRS YScQVTHEGX DATA SEQUENCE XSTVEKTVAP TECS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.923 175.900 0.039 0.000 1.272 2 Y CA 0.000 58.115 58.100 0.025 0.000 1.940 2 Y CB 0.000 38.472 38.460 0.020 0.000 1.050 3 E N 3.462 123.670 120.200 0.013 0.000 2.183 3 E HA 0.729 5.079 4.350 -0.000 0.000 0.271 3 E C -1.266 175.355 176.600 0.034 0.000 0.919 3 E CA -1.010 55.386 56.400 -0.007 0.000 0.781 3 E CB 2.524 32.235 29.700 0.019 0.000 1.140 3 E HN 0.596 nan 8.360 nan 0.000 0.402 4 V N 2.670 122.597 119.914 0.021 0.000 3.264 4 V HA 0.156 4.276 4.120 -0.000 0.000 0.304 4 V C 0.163 176.284 176.094 0.045 0.000 1.086 4 V CA 0.008 62.324 62.300 0.027 0.000 1.090 4 V CB 1.699 33.517 31.823 -0.008 0.000 1.112 4 V HN 0.918 nan 8.190 nan 0.000 0.472 5 T N 2.466 117.050 114.554 0.051 0.000 2.837 5 T HA 0.607 4.957 4.350 -0.000 0.000 0.285 5 T C -0.565 174.184 174.700 0.082 0.000 0.984 5 T CA -0.596 61.542 62.100 0.064 0.000 1.049 5 T CB 1.429 70.331 68.868 0.057 0.000 0.947 5 T HN 0.640 nan 8.240 nan 0.000 0.472 6 Q N 1.562 121.420 119.800 0.096 0.000 2.423 6 Q HA 0.465 4.805 4.340 -0.000 0.000 0.278 6 Q C -2.747 173.314 176.000 0.101 0.000 1.097 6 Q CA -2.385 53.490 55.803 0.121 0.000 0.809 6 Q CB 2.761 31.592 28.738 0.156 0.000 1.391 6 Q HN 0.511 nan 8.270 nan 0.000 0.428 7 P HA 0.239 nan 4.420 nan 0.000 0.291 7 P C -2.511 174.835 177.300 0.076 0.000 1.340 7 P CA -1.527 61.619 63.100 0.077 0.000 0.799 7 P CB 1.431 33.172 31.700 0.069 0.000 0.917 8 P HA -0.124 nan 4.420 nan 0.000 0.216 8 P C 0.694 178.026 177.300 0.052 0.000 1.150 8 P CA 1.566 64.701 63.100 0.059 0.000 0.843 8 P CB 0.325 32.056 31.700 0.053 0.000 0.787 12 S N 3.158 118.875 115.700 0.029 0.000 2.480 12 S HA 0.950 5.420 4.470 -0.000 0.000 0.286 12 S C -0.141 174.467 174.600 0.015 0.000 1.180 12 S CA -0.628 57.589 58.200 0.030 0.000 1.075 12 S CB 2.235 65.455 63.200 0.032 0.000 0.996 12 S HN 0.439 nan 8.310 nan 0.000 0.487 13 V N 0.900 120.821 119.914 0.012 0.000 3.703 13 V HA 0.838 4.958 4.120 -0.000 0.000 0.306 13 V C -0.448 175.644 176.094 -0.004 0.000 1.407 13 V CA -0.499 61.799 62.300 -0.003 0.000 0.974 13 V CB 1.716 33.529 31.823 -0.016 0.000 1.188 13 V HN 1.134 nan 8.190 nan 0.000 0.477 14 S N -0.583 115.108 115.700 -0.015 0.000 2.570 14 S HA 0.700 5.170 4.470 -0.000 0.000 0.270 14 S C -3.330 171.254 174.600 -0.027 0.000 1.149 14 S CA -1.297 56.892 58.200 -0.017 0.000 0.837 14 S CB 1.750 64.941 63.200 -0.016 0.000 1.124 14 S HN 0.421 nan 8.310 nan 0.000 0.465 15 P HA 0.334 nan 4.420 nan 0.000 0.270 15 P C 1.355 178.631 177.300 -0.040 0.000 1.227 15 P CA 1.484 64.562 63.100 -0.036 0.000 0.788 15 P CB -0.037 31.643 31.700 -0.033 0.000 0.926 16 G N -0.793 107.978 108.800 -0.049 0.000 2.530 16 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.247 16 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.247 16 G C 0.730 175.597 174.900 -0.055 0.000 1.067 16 G CA 0.599 45.668 45.100 -0.051 0.000 0.650 16 G HN 0.598 nan 8.290 nan 0.000 0.531 17 Q N -0.154 119.616 119.800 -0.050 0.000 2.779 17 Q HA 0.513 4.853 4.340 -0.000 0.000 0.187 17 Q C -0.010 175.948 176.000 -0.070 0.000 1.187 17 Q CA 1.169 56.941 55.803 -0.051 0.000 1.274 17 Q CB 0.188 28.901 28.738 -0.043 0.000 1.504 17 Q HN 0.347 nan 8.270 nan 0.000 0.683 18 T N -0.378 114.133 114.554 -0.072 0.000 3.041 18 T HA 0.580 4.930 4.350 -0.000 0.000 0.321 18 T C -1.807 172.837 174.700 -0.094 0.000 1.184 18 T CA -0.575 61.469 62.100 -0.094 0.000 1.050 18 T CB 1.590 70.406 68.868 -0.088 0.000 1.159 18 T HN 0.594 nan 8.240 nan 0.000 0.469 19 A N 2.563 125.308 122.820 -0.125 0.000 2.350 19 A HA 0.882 5.201 4.320 -0.000 0.000 0.324 19 A C -0.366 177.116 177.584 -0.170 0.000 1.118 19 A CA -0.807 51.152 52.037 -0.131 0.000 0.783 19 A CB 1.232 20.156 19.000 -0.128 0.000 1.236 19 A HN 0.742 nan 8.150 nan 0.000 0.457 20 R N 3.082 123.495 120.500 -0.145 0.000 2.415 20 R HA 0.504 4.844 4.340 -0.000 0.000 0.292 20 R C -1.530 174.694 176.300 -0.127 0.000 1.295 20 R CA -0.276 55.735 56.100 -0.147 0.000 1.137 20 R CB 0.270 30.513 30.300 -0.095 0.000 1.135 20 R HN 0.726 nan 8.270 nan 0.000 0.560 21 I N 3.760 124.209 120.570 -0.202 0.000 2.342 21 I HA 0.280 4.450 4.170 -0.000 0.000 0.291 21 I C 0.391 176.456 176.117 -0.086 0.000 1.010 21 I CA -0.376 60.834 61.300 -0.149 0.000 1.308 21 I CB 1.718 39.564 38.000 -0.257 0.000 1.400 21 I HN 0.556 nan 8.210 nan 0.000 0.488 22 T N 2.111 116.724 114.554 0.098 0.000 2.906 22 T HA 0.548 4.898 4.350 -0.000 0.000 0.295 22 T C -0.904 173.969 174.700 0.288 0.000 1.075 22 T CA -0.689 61.532 62.100 0.202 0.000 1.005 22 T CB 1.702 70.630 68.868 0.100 0.000 1.136 22 T HN 0.538 nan 8.240 nan 0.000 0.498 23 c N 1.966 120.742 118.600 0.294 0.000 2.345 23 c HA 0.866 5.436 4.570 -0.000 0.000 0.323 23 c C 0.556 174.710 174.090 0.107 0.000 1.276 23 c CA -0.251 56.182 56.329 0.174 0.000 1.543 23 c CB 0.909 43.464 42.510 0.074 0.000 2.211 23 c HN 1.051 nan 8.230 nan 0.000 0.493 24 S N 1.121 116.869 115.700 0.080 0.000 2.726 24 S HA 0.989 5.459 4.470 -0.000 0.000 0.308 24 S C -0.321 174.306 174.600 0.045 0.000 1.115 24 S CA 0.251 58.487 58.200 0.059 0.000 0.965 24 S CB 1.799 65.033 63.200 0.056 0.000 1.145 24 S HN 1.431 nan 8.310 nan 0.000 0.532 25 G N 1.266 110.088 108.800 0.038 0.000 2.329 25 G HA2 0.262 4.221 3.960 -0.000 0.000 0.308 25 G HA3 0.262 4.221 3.960 -0.000 0.000 0.308 25 G C -1.753 173.165 174.900 0.029 0.000 1.587 25 G CA -0.908 44.213 45.100 0.034 0.000 0.978 25 G HN 0.523 nan 8.290 nan 0.000 0.685 26 E N 1.275 121.493 120.200 0.029 0.000 2.442 26 E HA 0.189 4.539 4.350 -0.000 0.000 0.260 26 E C 0.699 177.313 176.600 0.023 0.000 1.148 26 E CA 0.186 56.600 56.400 0.024 0.000 0.976 26 E CB 0.403 30.116 29.700 0.023 0.000 0.967 26 E HN 0.715 nan 8.360 nan 0.000 0.454 27 K N -0.484 119.926 120.400 0.018 0.000 3.377 27 K HA -0.243 4.077 4.320 -0.000 0.000 0.314 27 K C 1.194 177.802 176.600 0.012 0.000 1.246 27 K CA 0.743 57.038 56.287 0.014 0.000 0.961 27 K CB -1.622 30.890 32.500 0.020 0.000 1.233 27 K HN 0.393 nan 8.250 nan 0.000 0.428 28 L N 1.214 122.446 121.223 0.015 0.000 2.369 28 L HA -0.130 4.210 4.340 -0.000 0.000 0.220 28 L C 2.265 179.138 176.870 0.004 0.000 1.119 28 L CA 2.517 57.364 54.840 0.013 0.000 0.780 28 L CB -1.394 40.676 42.059 0.019 0.000 0.906 28 L HN 0.450 nan 8.230 nan 0.000 0.442 29 G N -1.041 107.757 108.800 -0.003 0.000 2.448 29 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.219 29 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.219 29 G C 0.945 175.819 174.900 -0.043 0.000 1.127 29 G CA 0.706 45.795 45.100 -0.019 0.000 0.766 29 G HN 0.543 nan 8.290 nan 0.000 0.552 30 D N 0.478 120.854 120.400 -0.041 0.000 2.342 30 D HA 0.326 4.966 4.640 -0.000 0.000 0.221 30 D C 0.806 177.056 176.300 -0.083 0.000 1.101 30 D CA 0.127 54.084 54.000 -0.072 0.000 0.837 30 D CB 0.647 41.419 40.800 -0.047 0.000 0.938 30 D HN 0.264 nan 8.370 nan 0.000 0.508 31 A N 0.694 123.485 122.820 -0.049 0.000 2.287 31 A HA 0.409 4.729 4.320 -0.000 0.000 0.317 31 A C -0.777 176.824 177.584 0.029 0.000 1.220 31 A CA -0.596 51.448 52.037 0.011 0.000 0.835 31 A CB 0.679 19.710 19.000 0.051 0.000 1.180 31 A HN -0.059 nan 8.150 nan 0.000 0.500 32 Y N 1.365 121.686 120.300 0.036 0.000 2.597 32 Y HA 0.297 4.847 4.550 -0.000 0.000 0.336 32 Y C 0.664 176.593 175.900 0.047 0.000 1.216 32 Y CA 0.896 59.018 58.100 0.036 0.000 1.463 32 Y CB 0.741 39.222 38.460 0.035 0.000 1.303 32 Y HN 0.415 nan 8.280 nan 0.000 0.576 33 V N 2.599 122.619 119.914 0.178 0.000 2.864 33 V HA 0.528 4.648 4.120 -0.000 0.000 0.314 33 V C -0.649 175.412 176.094 -0.056 0.000 1.073 33 V CA -0.947 61.355 62.300 0.004 0.000 0.956 33 V CB 2.054 33.848 31.823 -0.048 0.000 1.023 33 V HN 0.838 nan 8.190 nan 0.000 0.435 34 C N 2.312 121.427 119.300 -0.307 0.000 2.797 34 C HA 0.667 5.127 4.460 -0.000 0.000 0.306 34 C C -1.374 173.158 174.990 -0.763 0.000 1.207 34 C CA -1.041 57.741 59.018 -0.394 0.000 1.507 34 C CB 1.630 29.154 27.740 -0.361 0.000 2.028 34 C HN 0.931 nan 8.230 nan 0.000 0.475 35 W N 1.808 122.936 121.300 -0.286 0.000 2.600 35 W HA 0.621 5.281 4.660 -0.000 0.000 0.325 35 W C -0.803 175.575 176.519 -0.235 0.000 1.034 35 W CA -0.324 56.917 57.345 -0.173 0.000 1.226 35 W CB 0.684 30.127 29.460 -0.029 0.000 1.379 35 W HN 0.491 nan 8.180 nan 0.000 0.466 36 Y N 1.840 122.389 120.300 0.416 0.000 2.409 36 Y HA 0.417 4.967 4.550 -0.000 0.000 0.339 36 Y C 0.186 176.292 175.900 0.344 0.000 1.033 36 Y CA -1.640 56.661 58.100 0.335 0.000 1.094 36 Y CB 1.934 40.595 38.460 0.335 0.000 1.210 36 Y HN 0.373 nan 8.280 nan 0.000 0.456 37 Q N 2.328 122.348 119.800 0.366 0.000 2.387 37 Q HA 0.544 4.884 4.340 -0.000 0.000 0.273 37 Q C -1.638 174.376 176.000 0.023 0.000 1.089 37 Q CA -1.008 54.818 55.803 0.039 0.000 0.824 37 Q CB 2.233 30.983 28.738 0.021 0.000 1.367 37 Q HN 0.776 nan 8.270 nan 0.000 0.443 38 Q N 3.178 122.909 119.800 -0.114 0.000 2.483 38 Q HA 0.314 4.654 4.340 -0.000 0.000 0.245 38 Q C -1.304 174.639 176.000 -0.096 0.000 0.902 38 Q CA -0.701 55.077 55.803 -0.041 0.000 0.767 38 Q CB 1.159 29.936 28.738 0.064 0.000 1.341 38 Q HN 0.560 nan 8.270 nan 0.000 0.453 39 R N 4.090 124.546 120.500 -0.073 0.000 2.583 39 R HA 0.015 4.354 4.340 -0.000 0.000 0.274 39 R C -1.720 174.541 176.300 -0.066 0.000 0.998 39 R CA -0.724 55.335 56.100 -0.070 0.000 1.081 39 R CB 0.198 30.471 30.300 -0.045 0.000 0.940 39 R HN 0.616 nan 8.270 nan 0.000 0.413 40 P HA -0.264 nan 4.420 nan 0.000 0.231 40 P C 0.187 177.458 177.300 -0.048 0.000 1.032 40 P CA 2.131 65.195 63.100 -0.061 0.000 1.048 40 P CB 0.032 31.683 31.700 -0.082 0.000 0.731 41 G N -2.097 106.670 108.800 -0.056 0.000 2.683 41 G HA2 0.608 4.568 3.960 -0.000 0.000 0.299 41 G HA3 0.608 4.568 3.960 -0.000 0.000 0.299 41 G C -1.168 173.704 174.900 -0.046 0.000 1.432 41 G CA 0.044 45.117 45.100 -0.045 0.000 0.978 41 G HN 0.093 nan 8.290 nan 0.000 0.513 42 Q N -0.218 119.558 119.800 -0.040 0.000 3.073 42 Q HA 0.256 4.596 4.340 -0.000 0.000 0.308 42 Q C -0.243 175.731 176.000 -0.043 0.000 0.885 42 Q CA -0.431 55.348 55.803 -0.040 0.000 0.852 42 Q CB 0.144 28.860 28.738 -0.037 0.000 1.666 42 Q HN 1.039 nan 8.270 nan 0.000 0.542 43 S N 1.399 117.073 115.700 -0.044 0.000 2.488 43 S HA 0.591 5.061 4.470 -0.000 0.000 0.278 43 S C -2.184 172.388 174.600 -0.047 0.000 1.259 43 S CA -0.828 57.339 58.200 -0.055 0.000 1.061 43 S CB 0.118 63.289 63.200 -0.048 0.000 0.910 43 S HN 0.338 nan 8.310 nan 0.000 0.491 44 P HA 0.210 nan 4.420 nan 0.000 0.270 44 P C -0.795 176.501 177.300 -0.006 0.000 1.221 44 P CA -0.471 62.606 63.100 -0.038 0.000 0.788 44 P CB 0.300 31.924 31.700 -0.127 0.000 0.904 45 V N 0.929 120.893 119.914 0.083 0.000 2.656 45 V HA 0.221 4.341 4.120 -0.000 0.000 0.307 45 V C 0.001 176.267 176.094 0.286 0.000 1.051 45 V CA -0.860 61.509 62.300 0.115 0.000 0.893 45 V CB 2.335 34.190 31.823 0.054 0.000 0.999 45 V HN 0.205 nan 8.190 nan 0.000 0.426 46 V N 5.153 125.237 119.914 0.284 0.000 2.488 46 V HA 0.172 4.292 4.120 -0.000 0.000 0.277 46 V C 0.944 177.131 176.094 0.154 0.000 1.046 46 V CA 0.437 62.965 62.300 0.380 0.000 0.986 46 V CB 1.400 33.444 31.823 0.367 0.000 0.989 46 V HN 0.846 nan 8.190 nan 0.000 0.475 47 V N 3.083 123.050 119.914 0.088 0.000 3.212 47 V HA 0.517 4.637 4.120 -0.000 0.000 0.244 47 V C 0.500 176.612 176.094 0.029 0.000 1.151 47 V CA 0.450 62.712 62.300 -0.062 0.000 1.119 47 V CB 0.211 31.842 31.823 -0.320 0.000 0.838 47 V HN 0.563 nan 8.190 nan 0.000 0.470 48 I N 0.644 121.284 120.570 0.116 0.000 2.722 48 I HA 0.562 4.732 4.170 -0.000 0.000 0.292 48 I C -1.512 174.714 176.117 0.180 0.000 1.267 48 I CA -0.924 60.470 61.300 0.156 0.000 1.036 48 I CB 2.764 40.868 38.000 0.173 0.000 1.281 48 I HN 0.421 nan 8.210 nan 0.000 0.423 49 Y N 3.962 124.282 120.300 0.035 0.000 2.588 49 Y HA 0.516 5.066 4.550 -0.000 0.000 0.343 49 Y C -0.120 175.795 175.900 0.026 0.000 1.065 49 Y CA -1.067 57.032 58.100 -0.002 0.000 1.038 49 Y CB 1.374 39.821 38.460 -0.022 0.000 1.297 49 Y HN 0.673 nan 8.280 nan 0.000 0.467 50 Q N 2.883 122.732 119.800 0.083 0.000 2.463 50 Q HA -0.298 4.041 4.340 -0.000 0.000 0.299 50 Q C -0.208 175.847 176.000 0.093 0.000 1.353 50 Q CA 1.323 57.145 55.803 0.032 0.000 0.828 50 Q CB -1.344 27.272 28.738 -0.202 0.000 1.157 50 Q HN 1.087 nan 8.270 nan 0.000 0.436 51 D N -0.980 119.500 120.400 0.134 0.000 4.331 51 D HA -0.353 4.287 4.640 -0.000 0.000 0.234 51 D C 0.717 177.066 176.300 0.082 0.000 1.221 51 D CA 2.286 56.364 54.000 0.129 0.000 2.279 51 D CB -1.366 39.510 40.800 0.126 0.000 1.210 51 D HN 0.823 nan 8.370 nan 0.000 0.417 52 N N 1.325 120.037 118.700 0.020 0.000 2.268 52 N HA 0.009 4.749 4.740 -0.000 0.000 0.204 52 N C -0.438 175.013 175.510 -0.098 0.000 1.124 52 N CA -0.033 53.005 53.050 -0.020 0.000 0.838 52 N CB 0.447 38.930 38.487 -0.007 0.000 0.994 52 N HN 0.372 nan 8.380 nan 0.000 0.489 53 R N 0.802 121.163 120.500 -0.232 0.000 2.750 53 R HA 0.399 4.739 4.340 -0.000 0.000 0.281 53 R C -0.645 175.506 176.300 -0.249 0.000 0.972 53 R CA -0.959 54.948 56.100 -0.322 0.000 0.912 53 R CB 1.620 31.562 30.300 -0.597 0.000 1.187 53 R HN 0.153 nan 8.270 nan 0.000 0.464 54 R N 1.948 122.396 120.500 -0.088 0.000 2.246 54 R HA 0.373 4.713 4.340 -0.000 0.000 0.332 54 R C -2.336 174.043 176.300 0.132 0.000 0.974 54 R CA -1.728 54.402 56.100 0.049 0.000 0.837 54 R CB 1.007 31.353 30.300 0.077 0.000 1.145 54 R HN 0.380 nan 8.270 nan 0.000 0.467 55 P HA -0.126 nan 4.420 nan 0.000 0.266 55 P C -0.177 177.213 177.300 0.151 0.000 1.186 55 P CA 0.104 63.366 63.100 0.270 0.000 0.767 55 P CB 0.824 32.658 31.700 0.225 0.000 0.820 56 S N 1.056 116.830 115.700 0.123 0.000 2.560 56 S HA 0.353 4.823 4.470 -0.000 0.000 0.284 56 S C 1.362 176.008 174.600 0.078 0.000 1.327 56 S CA 0.891 59.143 58.200 0.088 0.000 1.055 56 S CB -0.651 62.591 63.200 0.070 0.000 0.868 56 S HN 0.940 nan 8.310 nan 0.000 0.506 57 G N 3.785 112.630 108.800 0.074 0.000 2.339 57 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.209 57 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.209 57 G C 0.132 175.085 174.900 0.089 0.000 1.015 57 G CA -0.055 45.087 45.100 0.070 0.000 0.635 57 G HN 0.705 nan 8.290 nan 0.000 0.499 58 I N 3.975 124.605 120.570 0.099 0.000 2.634 58 I HA 0.308 4.478 4.170 -0.000 0.000 0.284 58 I C -1.411 174.819 176.117 0.189 0.000 1.124 58 I CA -1.761 59.621 61.300 0.136 0.000 1.417 58 I CB 0.732 38.782 38.000 0.083 0.000 1.396 58 I HN 0.103 nan 8.210 nan 0.000 0.571 59 P HA 0.228 nan 4.420 nan 0.000 0.281 59 P C -0.252 177.176 177.300 0.213 0.000 1.249 59 P CA -0.489 62.729 63.100 0.197 0.000 0.810 59 P CB 0.579 32.372 31.700 0.155 0.000 1.008 60 E N 0.492 120.746 120.200 0.089 0.000 2.482 60 E HA -0.089 4.261 4.350 -0.000 0.000 0.200 60 E C 1.168 177.746 176.600 -0.037 0.000 1.147 60 E CA 0.346 56.771 56.400 0.040 0.000 0.912 60 E CB -0.291 29.419 29.700 0.016 0.000 0.938 60 E HN 0.356 nan 8.360 nan 0.000 0.519 61 R N -0.233 120.181 120.500 -0.144 0.000 2.223 61 R HA 0.094 4.434 4.340 -0.000 0.000 0.198 61 R C -0.042 176.050 176.300 -0.346 0.000 0.984 61 R CA 0.205 56.115 56.100 -0.317 0.000 1.018 61 R CB 0.284 30.261 30.300 -0.539 0.000 0.945 61 R HN 0.024 nan 8.270 nan 0.000 0.479 62 F N 1.021 120.931 119.950 -0.066 0.000 2.410 62 F HA 0.361 4.888 4.527 -0.000 0.000 0.349 62 F C 0.260 176.000 175.800 -0.100 0.000 1.117 62 F CA -0.653 57.282 58.000 -0.108 0.000 1.104 62 F CB 1.499 40.448 39.000 -0.085 0.000 1.122 62 F HN -0.263 nan 8.300 nan 0.000 0.483 63 S N 0.937 116.648 115.700 0.018 0.000 2.568 63 S HA 0.887 5.357 4.470 -0.000 0.000 0.293 63 S C -0.073 174.483 174.600 -0.073 0.000 1.089 63 S CA -0.935 57.253 58.200 -0.020 0.000 0.945 63 S CB 2.063 65.239 63.200 -0.040 0.000 1.077 63 S HN 0.906 nan 8.310 nan 0.000 0.485 64 G N 0.506 109.289 108.800 -0.029 0.000 2.714 64 G HA2 0.847 4.806 3.960 -0.000 0.000 0.292 64 G HA3 0.847 4.806 3.960 -0.000 0.000 0.292 64 G C -0.996 173.924 174.900 0.032 0.000 1.308 64 G CA -0.674 44.425 45.100 -0.002 0.000 0.964 64 G HN 1.228 nan 8.290 nan 0.000 0.484 65 S N -1.697 114.051 115.700 0.081 0.000 2.690 65 S HA 0.758 5.228 4.470 -0.000 0.000 0.264 65 S C -0.722 173.938 174.600 0.099 0.000 1.040 65 S CA -0.113 58.128 58.200 0.068 0.000 0.869 65 S CB 0.968 64.184 63.200 0.028 0.000 1.132 65 S HN 2.180 nan 8.310 nan 0.000 0.474 66 S N -0.349 115.392 115.700 0.068 0.000 2.611 66 S HA 0.889 5.359 4.470 -0.000 0.000 0.268 66 S C -0.009 174.612 174.600 0.037 0.000 1.156 66 S CA -0.063 58.176 58.200 0.064 0.000 0.817 66 S CB 1.030 64.268 63.200 0.064 0.000 1.122 66 S HN 1.992 nan 8.310 nan 0.000 0.466 67 S N 0.668 116.388 115.700 0.033 0.000 4.359 67 S HA 0.825 5.295 4.470 -0.000 0.000 0.202 67 S C 1.063 175.671 174.600 0.013 0.000 1.078 67 S CA 0.133 58.344 58.200 0.019 0.000 1.776 67 S CB -0.168 63.044 63.200 0.020 0.000 0.891 67 S HN 1.332 nan 8.310 nan 0.000 0.780 68 G N 1.278 110.086 108.800 0.013 0.000 3.199 68 G HA2 0.095 4.055 3.960 -0.000 0.000 0.184 68 G HA3 0.095 4.055 3.960 -0.000 0.000 0.184 68 G C 0.628 175.537 174.900 0.015 0.000 1.974 68 G CA 0.257 45.362 45.100 0.008 0.000 0.885 68 G HN 0.788 nan 8.290 nan 0.000 0.575 69 N N 0.279 118.990 118.700 0.018 0.000 2.870 69 N HA 0.008 4.747 4.740 -0.000 0.000 0.206 69 N C -0.458 175.072 175.510 0.034 0.000 1.424 69 N CA 1.163 54.227 53.050 0.024 0.000 0.992 69 N CB -0.152 38.348 38.487 0.022 0.000 1.123 69 N HN 0.234 nan 8.380 nan 0.000 0.451 70 T N -1.297 113.281 114.554 0.040 0.000 2.957 70 T HA 0.630 4.980 4.350 -0.000 0.000 0.336 70 T C -1.294 173.457 174.700 0.085 0.000 1.462 70 T CA -0.426 61.711 62.100 0.062 0.000 1.073 70 T CB 1.545 70.450 68.868 0.062 0.000 1.319 70 T HN 0.176 nan 8.240 nan 0.000 0.485 71 A N 1.335 124.236 122.820 0.134 0.000 2.322 71 A HA 0.974 5.294 4.320 -0.000 0.000 0.327 71 A C -0.450 177.304 177.584 0.284 0.000 1.134 71 A CA -0.722 51.448 52.037 0.222 0.000 0.831 71 A CB 1.486 20.631 19.000 0.242 0.000 1.288 71 A HN 0.731 nan 8.150 nan 0.000 0.472 72 T N 1.543 116.254 114.554 0.262 0.000 2.993 72 T HA 0.441 4.791 4.350 -0.000 0.000 0.312 72 T C -1.450 173.115 174.700 -0.225 0.000 1.115 72 T CA -0.351 61.780 62.100 0.052 0.000 1.027 72 T CB 1.132 69.996 68.868 -0.007 0.000 1.116 72 T HN 0.536 nan 8.240 nan 0.000 0.464 73 L N 3.238 124.107 121.223 -0.590 0.000 2.298 73 L HA 0.598 4.938 4.340 -0.000 0.000 0.284 73 L C -0.772 175.811 176.870 -0.479 0.000 1.013 73 L CA -0.298 54.016 54.840 -0.877 0.000 0.824 73 L CB 1.308 42.375 42.059 -1.654 0.000 1.221 73 L HN 0.679 nan 8.230 nan 0.000 0.418 74 T N 6.258 120.615 114.554 -0.328 0.000 2.815 74 T HA 0.529 4.879 4.350 -0.000 0.000 0.289 74 T C -0.085 174.498 174.700 -0.196 0.000 1.000 74 T CA -0.247 61.718 62.100 -0.225 0.000 0.958 74 T CB 0.844 69.619 68.868 -0.154 0.000 0.944 74 T HN 0.379 nan 8.240 nan 0.000 0.442 75 I N 2.294 122.728 120.570 -0.226 0.000 2.321 75 I HA 0.406 4.575 4.170 -0.000 0.000 0.291 75 I C 0.343 176.318 176.117 -0.237 0.000 0.998 75 I CA -0.747 60.382 61.300 -0.285 0.000 1.227 75 I CB 1.436 39.243 38.000 -0.322 0.000 1.368 75 I HN 0.406 nan 8.210 nan 0.000 0.466 76 S N 4.674 120.232 115.700 -0.237 0.000 2.411 76 S HA 0.550 5.019 4.470 -0.000 0.000 0.294 76 S C 0.662 175.154 174.600 -0.181 0.000 1.115 76 S CA -0.353 57.744 58.200 -0.170 0.000 1.071 76 S CB 1.046 64.165 63.200 -0.136 0.000 0.967 76 S HN 1.129 nan 8.310 nan 0.000 0.488 77 G N 3.299 112.012 108.800 -0.144 0.000 2.643 77 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.280 77 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.280 77 G C -0.110 174.699 174.900 -0.152 0.000 1.120 77 G CA -0.674 44.350 45.100 -0.128 0.000 1.165 77 G HN 0.668 nan 8.290 nan 0.000 0.540 78 T N 1.501 115.979 114.554 -0.127 0.000 2.930 78 T HA 0.483 4.833 4.350 -0.000 0.000 0.306 78 T C 0.728 175.388 174.700 -0.067 0.000 1.045 78 T CA 0.295 62.331 62.100 -0.106 0.000 1.134 78 T CB 1.521 70.346 68.868 -0.073 0.000 0.961 78 T HN 0.668 nan 8.240 nan 0.000 0.545 79 Q N 0.485 120.262 119.800 -0.040 0.000 2.814 79 Q HA 0.400 4.740 4.340 -0.000 0.000 0.283 79 Q C 1.331 177.335 176.000 0.006 0.000 1.071 79 Q CA -0.904 54.887 55.803 -0.020 0.000 0.849 79 Q CB 0.967 29.694 28.738 -0.018 0.000 1.437 79 Q HN 0.741 nan 8.270 nan 0.000 0.492 80 T N -1.490 113.065 114.554 0.001 0.000 2.851 80 T HA 0.041 4.391 4.350 -0.000 0.000 0.262 80 T C 1.469 176.188 174.700 0.031 0.000 1.043 80 T CA 0.754 62.857 62.100 0.004 0.000 1.140 80 T CB -0.171 68.680 68.868 -0.029 0.000 0.872 80 T HN 0.332 nan 8.240 nan 0.000 0.446 81 L N 1.692 122.935 121.223 0.034 0.000 2.798 81 L HA 0.167 4.506 4.340 -0.000 0.000 0.254 81 L C 0.828 177.759 176.870 0.102 0.000 1.176 81 L CA 0.292 55.164 54.840 0.052 0.000 0.991 81 L CB -0.374 41.710 42.059 0.042 0.000 1.225 81 L HN 0.148 nan 8.230 nan 0.000 0.420 82 D N -1.232 119.243 120.400 0.123 0.000 2.520 82 D HA 0.052 4.691 4.640 -0.000 0.000 0.223 82 D C 0.448 176.892 176.300 0.240 0.000 1.186 82 D CA 0.047 54.184 54.000 0.228 0.000 0.821 82 D CB 0.555 41.478 40.800 0.205 0.000 1.072 82 D HN 0.272 nan 8.370 nan 0.000 0.518 83 E N 1.261 121.539 120.200 0.130 0.000 2.415 83 E HA 0.358 4.708 4.350 -0.000 0.000 0.260 83 E C -0.113 176.510 176.600 0.037 0.000 1.016 83 E CA 0.213 56.674 56.400 0.102 0.000 0.924 83 E CB 1.039 30.779 29.700 0.066 0.000 0.961 83 E HN 0.140 nan 8.360 nan 0.000 0.459 84 A N 4.076 126.880 122.820 -0.027 0.000 2.573 84 A HA 0.384 4.703 4.320 -0.000 0.000 0.310 84 A C -1.558 175.780 177.584 -0.410 0.000 1.142 84 A CA -0.845 51.021 52.037 -0.285 0.000 0.620 84 A CB 1.350 20.045 19.000 -0.508 0.000 1.382 84 A HN 0.475 nan 8.150 nan 0.000 0.545 85 D N 0.246 120.318 120.400 -0.547 0.000 2.308 85 D HA 0.600 5.240 4.640 -0.000 0.000 0.242 85 D C -1.807 174.076 176.300 -0.695 0.000 1.059 85 D CA 0.531 54.241 54.000 -0.483 0.000 0.830 85 D CB 1.107 41.729 40.800 -0.296 0.000 1.161 85 D HN 0.324 nan 8.370 nan 0.000 0.494 86 Y N 1.862 122.024 120.300 -0.230 0.000 2.328 86 Y HA 0.368 4.918 4.550 -0.000 0.000 0.336 86 Y C -0.462 175.398 175.900 -0.065 0.000 0.960 86 Y CA -0.750 57.339 58.100 -0.018 0.000 1.134 86 Y CB 0.958 39.477 38.460 0.099 0.000 1.166 86 Y HN 0.229 nan 8.280 nan 0.000 0.464 87 Y N 1.507 122.101 120.300 0.491 0.000 2.524 87 Y HA 0.618 5.167 4.550 -0.000 0.000 0.344 87 Y C -0.080 175.862 175.900 0.069 0.000 1.012 87 Y CA -1.663 56.641 58.100 0.341 0.000 1.068 87 Y CB 1.616 40.310 38.460 0.390 0.000 1.249 87 Y HN 0.688 nan 8.280 nan 0.000 0.468 88 c N 1.339 119.864 118.600 -0.124 0.000 2.408 88 c HA 0.678 5.248 4.570 -0.000 0.000 0.321 88 c C -0.715 172.981 174.090 -0.657 0.000 1.245 88 c CA -0.823 54.977 56.329 -0.881 0.000 1.523 88 c CB 0.869 42.554 42.510 -1.375 0.000 2.178 88 c HN 0.920 nan 8.230 nan 0.000 0.488 89 Q N 2.852 122.123 119.800 -0.882 0.000 2.290 89 Q HA 0.625 4.965 4.340 -0.000 0.000 0.259 89 Q C -1.185 174.427 176.000 -0.645 0.000 0.941 89 Q CA -0.371 54.693 55.803 -1.231 0.000 0.912 89 Q CB 1.624 29.601 28.738 -1.268 0.000 1.244 89 Q HN 0.823 nan 8.270 nan 0.000 0.441 90 V N 4.802 124.419 119.914 -0.495 0.000 2.350 90 V HA 0.307 4.427 4.120 -0.000 0.000 0.276 90 V C -0.853 175.223 176.094 -0.030 0.000 1.028 90 V CA -0.603 61.585 62.300 -0.187 0.000 0.860 90 V CB 0.726 32.477 31.823 -0.121 0.000 0.990 90 V HN 0.792 nan 8.190 nan 0.000 0.453 91 W N 4.556 125.804 121.300 -0.086 0.000 2.299 91 W HA 0.415 5.075 4.660 -0.000 0.000 0.319 91 W C -0.295 176.240 176.519 0.027 0.000 1.008 91 W CA -0.672 56.669 57.345 -0.006 0.000 1.384 91 W CB 1.022 30.503 29.460 0.035 0.000 1.220 91 W HN 0.595 nan 8.180 nan 0.000 0.402 92 D N 1.739 122.426 120.400 0.479 0.000 2.253 92 D HA 0.016 4.656 4.640 -0.000 0.000 0.249 92 D C 1.469 177.837 176.300 0.112 0.000 1.049 92 D CA 0.281 54.406 54.000 0.207 0.000 0.929 92 D CB 2.023 42.917 40.800 0.157 0.000 1.176 92 D HN 0.439 nan 8.370 nan 0.000 0.437 93 S N 2.625 118.309 115.700 -0.027 0.000 2.380 93 S HA -0.321 4.149 4.470 -0.000 0.000 0.229 93 S C 1.374 175.923 174.600 -0.084 0.000 1.050 93 S CA 1.652 59.786 58.200 -0.111 0.000 1.100 93 S CB -0.594 62.567 63.200 -0.066 0.000 0.984 93 S HN 0.643 nan 8.310 nan 0.000 0.434 94 N N 1.775 120.489 118.700 0.023 0.000 2.058 94 N HA -0.016 4.724 4.740 -0.000 0.000 0.191 94 N C 0.080 175.689 175.510 0.165 0.000 1.037 94 N CA 1.164 54.254 53.050 0.067 0.000 0.848 94 N CB -0.566 37.959 38.487 0.065 0.000 1.021 94 N HN 0.506 nan 8.380 nan 0.000 0.422 95 S N -1.555 114.465 115.700 0.533 0.000 3.064 95 S HA 0.079 4.549 4.470 -0.000 0.000 0.235 95 S C -1.649 173.123 174.600 0.286 0.000 0.563 95 S CA -0.609 57.776 58.200 0.308 0.000 1.045 95 S CB -0.012 63.321 63.200 0.222 0.000 1.042 95 S HN 0.213 nan 8.310 nan 0.000 0.618 96 V N 4.276 124.207 119.914 0.027 0.000 2.888 96 V HA 0.889 5.009 4.120 -0.000 0.000 0.309 96 V C -0.653 175.415 176.094 -0.044 0.000 1.114 96 V CA -0.340 61.846 62.300 -0.190 0.000 0.940 96 V CB 2.220 33.634 31.823 -0.680 0.000 1.021 96 V HN 0.828 nan 8.190 nan 0.000 0.426 97 V N 4.279 124.110 119.914 -0.138 0.000 3.160 97 V HA 0.688 4.808 4.120 -0.000 0.000 0.310 97 V C -1.439 174.507 176.094 -0.247 0.000 1.181 97 V CA -0.773 61.440 62.300 -0.146 0.000 1.047 97 V CB 2.459 34.255 31.823 -0.046 0.000 1.068 97 V HN 0.691 nan 8.190 nan 0.000 0.441 98 F N 0.067 119.877 119.950 -0.234 0.000 2.576 98 F HA 0.747 5.274 4.527 -0.000 0.000 0.313 98 F C 0.662 176.405 175.800 -0.096 0.000 1.078 98 F CA -0.569 57.333 58.000 -0.163 0.000 0.921 98 F CB 2.106 40.985 39.000 -0.202 0.000 1.232 98 F HN 0.590 nan 8.300 nan 0.000 0.459 99 G N 0.197 109.092 108.800 0.157 0.000 2.395 99 G HA2 0.426 4.386 3.960 -0.000 0.000 0.283 99 G HA3 0.426 4.386 3.960 -0.000 0.000 0.283 99 G C 0.532 175.587 174.900 0.259 0.000 1.178 99 G CA -0.553 44.635 45.100 0.146 0.000 0.837 99 G HN 1.001 nan 8.290 nan 0.000 0.518 100 G N 0.662 109.578 108.800 0.192 0.000 3.180 100 G HA2 0.511 4.471 3.960 -0.000 0.000 0.246 100 G HA3 0.511 4.471 3.960 -0.000 0.000 0.246 100 G C 1.112 176.190 174.900 0.297 0.000 0.939 100 G CA 0.713 45.947 45.100 0.223 0.000 1.920 100 G HN 1.619 nan 8.290 nan 0.000 0.612 101 G N -0.185 108.868 108.800 0.423 0.000 2.992 101 G HA2 -0.011 3.948 3.960 -0.000 0.000 0.340 101 G HA3 -0.011 3.948 3.960 -0.000 0.000 0.340 101 G C -0.201 174.699 174.900 -0.001 0.000 1.539 101 G CA -0.012 45.071 45.100 -0.028 0.000 0.997 101 G HN 0.873 nan 8.290 nan 0.000 0.561 102 T N 0.865 115.376 114.554 -0.072 0.000 2.991 102 T HA 0.498 4.848 4.350 -0.000 0.000 0.303 102 T C -0.117 174.600 174.700 0.029 0.000 1.015 102 T CA -0.617 61.506 62.100 0.039 0.000 1.007 102 T CB 1.714 70.669 68.868 0.144 0.000 1.034 102 T HN 0.722 nan 8.240 nan 0.000 0.446 103 K N 2.893 123.318 120.400 0.041 0.000 2.234 103 K HA 0.565 4.884 4.320 -0.000 0.000 0.277 103 K C -0.920 175.739 176.600 0.099 0.000 1.038 103 K CA -0.795 55.520 56.287 0.046 0.000 0.888 103 K CB 0.572 33.092 32.500 0.033 0.000 1.091 103 K HN 0.324 nan 8.250 nan 0.000 0.467 104 L N 5.658 126.974 121.223 0.154 0.000 2.297 104 L HA 0.301 4.641 4.340 -0.000 0.000 0.277 104 L C -0.289 176.655 176.870 0.124 0.000 1.040 104 L CA 0.113 55.053 54.840 0.167 0.000 0.867 104 L CB 0.617 42.853 42.059 0.295 0.000 1.244 104 L HN 0.814 nan 8.230 nan 0.000 0.433 105 T N 2.483 117.090 114.554 0.089 0.000 2.924 105 T HA 0.681 5.031 4.350 -0.000 0.000 0.301 105 T C -0.274 174.465 174.700 0.065 0.000 1.120 105 T CA -0.872 61.277 62.100 0.082 0.000 0.940 105 T CB 0.979 69.898 68.868 0.084 0.000 1.591 105 T HN 0.240 nan 8.240 nan 0.000 0.578 106 L N -0.581 120.648 121.223 0.010 0.000 2.409 106 L HA 0.657 4.997 4.340 -0.000 0.000 0.255 106 L C 0.835 177.696 176.870 -0.014 0.000 1.027 106 L CA 0.054 54.900 54.840 0.009 0.000 0.834 106 L CB 0.696 42.764 42.059 0.014 0.000 1.426 106 L HN 1.220 nan 8.230 nan 0.000 0.411 107 G N 1.703 110.497 108.800 -0.009 0.000 2.370 107 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.295 107 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.295 107 G C -0.141 174.720 174.900 -0.065 0.000 1.045 107 G CA -0.071 45.015 45.100 -0.023 0.000 1.199 107 G HN 0.572 nan 8.290 nan 0.000 0.513 108 Q N 0.979 120.707 119.800 -0.119 0.000 2.307 108 Q HA 0.502 4.841 4.340 -0.000 0.000 0.262 108 Q C -1.826 174.063 176.000 -0.185 0.000 0.961 108 Q CA -1.852 53.797 55.803 -0.258 0.000 0.882 108 Q CB 2.023 30.423 28.738 -0.564 0.000 1.264 108 Q HN 0.384 nan 8.270 nan 0.000 0.446 109 P HA -0.091 nan 4.420 nan 0.000 0.265 109 P C -0.535 176.801 177.300 0.060 0.000 1.193 109 P CA -0.113 62.977 63.100 -0.016 0.000 0.765 109 P CB 0.633 32.329 31.700 -0.008 0.000 0.823 110 K N 2.287 122.760 120.400 0.121 0.000 2.380 110 K HA 0.334 4.654 4.320 -0.000 0.000 0.267 110 K C -0.877 175.840 176.600 0.193 0.000 0.990 110 K CA -0.138 56.273 56.287 0.207 0.000 0.946 110 K CB 0.370 32.925 32.500 0.092 0.000 0.937 110 K HN 0.553 nan 8.250 nan 0.000 0.491 111 A N 2.266 125.257 122.820 0.284 0.000 2.398 111 A HA 0.614 4.934 4.320 -0.000 0.000 0.301 111 A C -1.028 176.775 177.584 0.365 0.000 1.041 111 A CA -0.555 51.645 52.037 0.272 0.000 0.711 111 A CB 1.446 20.610 19.000 0.274 0.000 1.240 111 A HN 0.853 nan 8.150 nan 0.000 0.420 112 A N 3.951 126.923 122.820 0.253 0.000 2.363 112 A HA 0.745 5.065 4.320 -0.000 0.000 0.270 112 A C -2.238 175.444 177.584 0.164 0.000 1.121 112 A CA -1.409 50.763 52.037 0.226 0.000 0.800 112 A CB -0.156 18.919 19.000 0.125 0.000 1.052 112 A HN 0.618 nan 8.150 nan 0.000 0.493 113 P HA 0.180 nan 4.420 nan 0.000 0.280 113 P C -0.582 176.726 177.300 0.014 0.000 1.244 113 P CA -0.131 62.982 63.100 0.022 0.000 0.784 113 P CB 1.090 32.654 31.700 -0.228 0.000 0.913 114 S N 2.025 117.755 115.700 0.050 0.000 2.411 114 S HA 0.210 4.680 4.470 -0.000 0.000 0.304 114 S C 0.422 175.018 174.600 -0.006 0.000 1.098 114 S CA -0.550 57.664 58.200 0.024 0.000 1.068 114 S CB -0.042 63.184 63.200 0.044 0.000 1.032 114 S HN 0.217 nan 8.310 nan 0.000 0.511 115 V N 4.702 124.585 119.914 -0.052 0.000 2.498 115 V HA 0.411 4.530 4.120 -0.000 0.000 0.279 115 V C 0.340 176.370 176.094 -0.106 0.000 1.048 115 V CA -0.242 62.005 62.300 -0.088 0.000 0.967 115 V CB 1.114 32.863 31.823 -0.123 0.000 0.988 115 V HN 0.886 nan 8.190 nan 0.000 0.473 116 T N 5.242 119.721 114.554 -0.124 0.000 2.928 116 T HA 0.559 4.909 4.350 -0.000 0.000 0.296 116 T C -0.948 173.559 174.700 -0.322 0.000 1.000 116 T CA -0.510 61.428 62.100 -0.271 0.000 0.989 116 T CB 1.712 70.401 68.868 -0.298 0.000 1.005 116 T HN 0.317 nan 8.240 nan 0.000 0.442 117 L N 3.761 124.767 121.223 -0.360 0.000 2.287 117 L HA 0.764 5.104 4.340 -0.000 0.000 0.287 117 L C -1.798 174.942 176.870 -0.216 0.000 1.022 117 L CA -1.156 53.578 54.840 -0.177 0.000 0.814 117 L CB 0.155 42.158 42.059 -0.094 0.000 1.217 117 L HN 0.647 nan 8.230 nan 0.000 0.420 118 F N 6.400 126.403 119.950 0.088 0.000 2.507 118 F HA 0.678 5.205 4.527 -0.000 0.000 0.325 118 F C -2.115 173.677 175.800 -0.012 0.000 1.116 118 F CA -1.749 56.276 58.000 0.042 0.000 0.930 118 F CB 1.700 40.713 39.000 0.021 0.000 1.146 118 F HN 0.401 nan 8.300 nan 0.000 0.447 119 P HA 0.267 nan 4.420 nan 0.000 0.281 119 P C -2.776 174.361 177.300 -0.273 0.000 1.264 119 P CA -2.079 60.886 63.100 -0.226 0.000 0.824 119 P CB 0.784 32.422 31.700 -0.105 0.000 1.092 120 P HA -0.000 nan 4.420 nan 0.000 0.264 120 P C 0.200 177.365 177.300 -0.226 0.000 1.193 120 P CA 0.421 63.286 63.100 -0.392 0.000 0.763 120 P CB 0.128 31.504 31.700 -0.539 0.000 0.810 121 S N 1.709 117.320 115.700 -0.148 0.000 2.580 121 S HA 0.128 4.598 4.470 -0.000 0.000 0.274 121 S C 1.526 176.083 174.600 -0.071 0.000 1.329 121 S CA -0.442 57.710 58.200 -0.081 0.000 1.036 121 S CB 0.581 63.733 63.200 -0.080 0.000 0.919 121 S HN 0.389 nan 8.310 nan 0.000 0.515 122 S N 1.722 117.404 115.700 -0.031 0.000 2.401 122 S HA -0.251 4.218 4.470 -0.000 0.000 0.236 122 S C 1.842 176.424 174.600 -0.029 0.000 1.058 122 S CA 2.009 60.201 58.200 -0.013 0.000 1.151 122 S CB -0.810 62.391 63.200 0.002 0.000 1.049 122 S HN 0.875 nan 8.310 nan 0.000 0.432 123 E N 0.453 120.631 120.200 -0.037 0.000 2.136 123 E HA -0.264 4.086 4.350 -0.000 0.000 0.208 123 E C 2.231 178.800 176.600 -0.052 0.000 1.035 123 E CA 1.528 57.903 56.400 -0.042 0.000 0.838 123 E CB -0.281 29.390 29.700 -0.048 0.000 0.748 123 E HN 0.599 nan 8.360 nan 0.000 0.459 124 E N 0.125 120.281 120.200 -0.074 0.000 2.077 124 E HA -0.183 4.166 4.350 -0.000 0.000 0.193 124 E C 2.272 178.831 176.600 -0.070 0.000 0.989 124 E CA 0.822 57.169 56.400 -0.089 0.000 0.800 124 E CB -0.074 29.549 29.700 -0.129 0.000 0.746 124 E HN 0.219 nan 8.360 nan 0.000 0.452 125 L N 0.633 121.822 121.223 -0.057 0.000 2.141 125 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 125 L C 2.636 179.502 176.870 -0.007 0.000 1.094 125 L CA 1.023 55.851 54.840 -0.021 0.000 0.763 125 L CB -0.286 41.780 42.059 0.012 0.000 0.908 125 L HN 0.109 nan 8.230 nan 0.000 0.437 126 Q N 0.229 120.021 119.800 -0.013 0.000 2.436 126 Q HA -0.093 4.247 4.340 -0.000 0.000 0.209 126 Q C 1.793 177.783 176.000 -0.017 0.000 0.965 126 Q CA 1.064 56.861 55.803 -0.010 0.000 0.910 126 Q CB 0.154 28.886 28.738 -0.011 0.000 0.980 126 Q HN 0.524 nan 8.270 nan 0.000 0.491 127 A N 0.029 122.833 122.820 -0.027 0.000 2.390 127 A HA 0.136 4.455 4.320 -0.000 0.000 0.232 127 A C 0.445 178.011 177.584 -0.030 0.000 1.233 127 A CA 0.342 52.360 52.037 -0.032 0.000 0.907 127 A CB 0.145 19.118 19.000 -0.045 0.000 0.967 127 A HN 0.575 nan 8.150 nan 0.000 0.512 128 N N -1.412 117.274 118.700 -0.024 0.000 2.780 128 N HA -0.175 4.565 4.740 -0.000 0.000 0.248 128 N C -0.457 175.035 175.510 -0.030 0.000 1.102 128 N CA 1.383 54.423 53.050 -0.017 0.000 0.697 128 N CB -1.217 37.264 38.487 -0.011 0.000 1.028 128 N HN 0.698 nan 8.380 nan 0.000 0.554 129 K N -0.154 120.216 120.400 -0.051 0.000 2.482 129 K HA 0.906 5.226 4.320 -0.000 0.000 0.257 129 K C -1.645 174.888 176.600 -0.112 0.000 0.969 129 K CA -0.137 56.104 56.287 -0.077 0.000 0.842 129 K CB 1.831 34.277 32.500 -0.089 0.000 1.359 129 K HN 0.162 nan 8.250 nan 0.000 0.441 130 A N 1.591 124.323 122.820 -0.146 0.000 2.488 130 A HA 0.728 5.048 4.320 -0.000 0.000 0.298 130 A C -1.437 175.992 177.584 -0.259 0.000 1.044 130 A CA -0.625 51.267 52.037 -0.242 0.000 0.693 130 A CB 1.736 20.585 19.000 -0.251 0.000 1.272 130 A HN 0.629 nan 8.150 nan 0.000 0.402 131 T N 2.017 116.384 114.554 -0.311 0.000 2.993 131 T HA 0.592 4.942 4.350 -0.000 0.000 0.312 131 T C -0.893 173.647 174.700 -0.266 0.000 1.115 131 T CA -0.351 61.589 62.100 -0.267 0.000 1.027 131 T CB 1.131 69.852 68.868 -0.244 0.000 1.116 131 T HN 0.523 nan 8.240 nan 0.000 0.464 132 L N 2.282 123.376 121.223 -0.216 0.000 2.329 132 L HA 0.871 5.211 4.340 -0.000 0.000 0.279 132 L C -0.783 176.175 176.870 0.147 0.000 1.014 132 L CA -1.060 53.751 54.840 -0.049 0.000 0.814 132 L CB 1.911 43.969 42.059 -0.002 0.000 1.257 132 L HN 0.366 nan 8.230 nan 0.000 0.424 133 V N 1.429 121.537 119.914 0.324 0.000 2.638 133 V HA 0.314 4.434 4.120 -0.000 0.000 0.306 133 V C -1.002 175.398 176.094 0.509 0.000 1.052 133 V CA -0.607 61.936 62.300 0.405 0.000 0.885 133 V CB 2.158 34.126 31.823 0.242 0.000 0.999 133 V HN 0.852 nan 8.190 nan 0.000 0.424 134 c N 6.503 125.380 118.600 0.462 0.000 2.294 134 c HA 0.509 5.079 4.570 -0.000 0.000 0.319 134 c C -0.059 174.155 174.090 0.206 0.000 1.164 134 c CA -0.588 55.892 56.329 0.250 0.000 1.497 134 c CB -0.472 42.098 42.510 0.099 0.000 2.061 134 c HN 0.878 nan 8.230 nan 0.000 0.438 135 L N 7.273 128.622 121.223 0.210 0.000 2.325 135 L HA 0.426 4.766 4.340 -0.000 0.000 0.284 135 L C -0.422 176.512 176.870 0.107 0.000 1.089 135 L CA -0.079 54.882 54.840 0.201 0.000 0.836 135 L CB 0.392 42.643 42.059 0.320 0.000 1.184 135 L HN 0.542 nan 8.230 nan 0.000 0.444 136 I N 3.948 124.583 120.570 0.108 0.000 2.276 136 I HA 0.205 4.375 4.170 -0.000 0.000 0.290 136 I C 0.587 176.866 176.117 0.269 0.000 1.109 136 I CA -0.065 61.267 61.300 0.054 0.000 1.229 136 I CB -0.039 37.883 38.000 -0.129 0.000 1.452 136 I HN 0.442 nan 8.210 nan 0.000 0.497 137 S N 3.331 119.171 115.700 0.233 0.000 2.704 137 S HA 0.475 4.945 4.470 -0.000 0.000 0.305 137 S C 0.430 175.206 174.600 0.293 0.000 1.107 137 S CA -0.420 57.936 58.200 0.261 0.000 0.993 137 S CB 2.362 65.662 63.200 0.165 0.000 1.110 137 S HN 0.632 nan 8.310 nan 0.000 0.534 138 D N -0.525 120.005 120.400 0.216 0.000 3.041 138 D HA -0.172 4.468 4.640 -0.000 0.000 0.214 138 D C 0.261 176.712 176.300 0.251 0.000 1.153 138 D CA 1.617 55.727 54.000 0.184 0.000 0.972 138 D CB -1.578 39.309 40.800 0.144 0.000 1.126 138 D HN 0.597 nan 8.370 nan 0.000 0.400 139 F N 0.268 120.265 119.950 0.078 0.000 2.527 139 F HA 0.430 4.957 4.527 -0.000 0.000 0.316 139 F C 0.013 175.946 175.800 0.220 0.000 1.258 139 F CA -0.872 57.155 58.000 0.045 0.000 1.314 139 F CB 0.068 38.890 39.000 -0.296 0.000 1.200 139 F HN 0.014 nan 8.300 nan 0.000 0.577 140 Y N 1.003 121.475 120.300 0.287 0.000 2.243 140 Y HA 0.304 4.853 4.550 -0.000 0.000 0.315 140 Y C -3.063 172.994 175.900 0.262 0.000 1.286 140 Y CA -2.246 55.942 58.100 0.147 0.000 1.230 140 Y CB 0.989 39.520 38.460 0.119 0.000 1.295 140 Y HN 0.578 nan 8.280 nan 0.000 0.401 141 P HA 0.218 nan 4.420 nan 0.000 0.274 141 P C 0.328 177.209 177.300 -0.698 0.000 1.256 141 P CA 0.062 62.486 63.100 -1.126 0.000 0.795 141 P CB 0.925 32.168 31.700 -0.761 0.000 1.038 142 G N 0.028 108.040 108.800 -1.313 0.000 2.909 142 G HA2 0.371 4.330 3.960 -0.000 0.000 0.269 142 G HA3 0.371 4.330 3.960 -0.000 0.000 0.269 142 G C -0.002 174.685 174.900 -0.354 0.000 0.726 142 G CA 0.138 44.280 45.100 -1.598 0.000 2.082 142 G HN 0.718 nan 8.290 nan 0.000 0.588 143 A N 0.434 123.298 122.820 0.074 0.000 2.480 143 A HA 0.664 4.984 4.320 -0.000 0.000 0.289 143 A C -0.572 177.074 177.584 0.104 0.000 1.044 143 A CA -0.257 51.856 52.037 0.127 0.000 0.761 143 A CB 1.161 20.179 19.000 0.029 0.000 1.289 143 A HN 1.433 nan 8.150 nan 0.000 0.401 144 V N -0.985 118.913 119.914 -0.026 0.000 3.130 144 V HA 0.973 5.093 4.120 -0.000 0.000 0.310 144 V C -0.453 175.568 176.094 -0.121 0.000 1.158 144 V CA -0.723 61.424 62.300 -0.254 0.000 1.029 144 V CB 1.771 33.194 31.823 -0.666 0.000 1.057 144 V HN 0.830 nan 8.190 nan 0.000 0.436 145 T N 1.888 116.362 114.554 -0.134 0.000 2.906 145 T HA 0.691 5.040 4.350 -0.000 0.000 0.302 145 T C -0.502 174.144 174.700 -0.090 0.000 1.002 145 T CA -0.337 61.717 62.100 -0.076 0.000 0.988 145 T CB 1.239 70.075 68.868 -0.053 0.000 0.972 145 T HN 0.815 nan 8.240 nan 0.000 0.447 146 V N 1.591 121.473 119.914 -0.053 0.000 2.881 146 V HA 1.009 5.129 4.120 -0.000 0.000 0.316 146 V C -0.096 175.992 176.094 -0.010 0.000 1.070 146 V CA -1.090 61.172 62.300 -0.063 0.000 0.976 146 V CB 1.726 33.521 31.823 -0.046 0.000 1.038 146 V HN 1.057 nan 8.190 nan 0.000 0.446 147 A N 1.716 124.492 122.820 -0.074 0.000 2.488 147 A HA 0.705 5.025 4.320 -0.000 0.000 0.295 147 A C -1.807 175.729 177.584 -0.079 0.000 1.045 147 A CA -0.539 51.504 52.037 0.009 0.000 0.703 147 A CB 0.844 19.841 19.000 -0.005 0.000 1.271 147 A HN 0.723 nan 8.150 nan 0.000 0.400 148 W N 1.388 122.704 121.300 0.027 0.000 2.448 148 W HA 0.714 5.374 4.660 -0.001 0.000 0.339 148 W C 0.332 176.883 176.519 0.054 0.000 1.124 148 W CA 0.024 57.408 57.345 0.064 0.000 1.262 148 W CB 1.777 31.294 29.460 0.095 0.000 1.251 148 W HN 0.627 nan 8.180 nan 0.000 0.597 149 K N 1.418 121.978 120.400 0.266 0.000 2.498 149 K HA 0.718 5.037 4.320 -0.000 0.000 0.254 149 K C -1.219 175.457 176.600 0.126 0.000 0.933 149 K CA -0.831 55.533 56.287 0.127 0.000 0.806 149 K CB 2.099 34.610 32.500 0.018 0.000 1.301 149 K HN 0.377 nan 8.250 nan 0.000 0.432 150 A N 3.307 126.079 122.820 -0.080 0.000 2.431 150 A HA 0.279 4.599 4.320 -0.000 0.000 0.318 150 A C -0.494 176.786 177.584 -0.507 0.000 1.330 150 A CA -0.252 51.493 52.037 -0.486 0.000 0.804 150 A CB 0.163 18.834 19.000 -0.549 0.000 1.135 150 A HN 0.913 nan 8.150 nan 0.000 0.483 151 D N 2.865 123.037 120.400 -0.380 0.000 2.980 151 D HA -0.269 4.371 4.640 -0.000 0.000 0.218 151 D C 0.575 176.742 176.300 -0.223 0.000 1.225 151 D CA 1.507 55.349 54.000 -0.262 0.000 0.804 151 D CB -1.013 39.612 40.800 -0.292 0.000 0.906 151 D HN 1.329 nan 8.370 nan 0.000 0.396 152 S N -1.255 114.357 115.700 -0.148 0.000 1.718 152 S HA -0.234 4.236 4.470 -0.000 0.000 0.238 152 S C 0.567 175.108 174.600 -0.099 0.000 0.893 152 S CA 1.322 59.459 58.200 -0.105 0.000 1.410 152 S CB -1.477 61.668 63.200 -0.092 0.000 1.761 152 S HN 0.830 nan 8.310 nan 0.000 0.531 153 S N 4.408 120.022 115.700 -0.143 0.000 2.610 153 S HA 0.629 5.099 4.470 -0.000 0.000 0.273 153 S C -2.576 171.987 174.600 -0.061 0.000 1.274 153 S CA -1.091 57.048 58.200 -0.100 0.000 1.023 153 S CB 0.843 63.972 63.200 -0.119 0.000 0.962 153 S HN 0.369 nan 8.310 nan 0.000 0.523 154 P HA 0.316 nan 4.420 nan 0.000 0.284 154 P C -1.084 176.255 177.300 0.066 0.000 1.253 154 P CA -0.631 62.490 63.100 0.036 0.000 0.800 154 P CB 0.594 32.312 31.700 0.031 0.000 0.961 155 V N 4.925 124.921 119.914 0.138 0.000 2.270 155 V HA 0.061 4.181 4.120 -0.000 0.000 0.263 155 V C 1.744 177.917 176.094 0.131 0.000 1.066 155 V CA -0.350 62.048 62.300 0.163 0.000 0.857 155 V CB 0.244 32.227 31.823 0.266 0.000 1.099 155 V HN 0.647 nan 8.190 nan 0.000 0.476 156 K N 4.405 124.855 120.400 0.083 0.000 1.965 156 K HA 0.008 4.327 4.320 -0.000 0.000 0.214 156 K C 0.870 177.490 176.600 0.034 0.000 1.046 156 K CA 1.592 57.914 56.287 0.058 0.000 0.944 156 K CB -0.262 32.262 32.500 0.040 0.000 0.726 156 K HN 0.533 nan 8.250 nan 0.000 0.441 157 A N 0.440 123.274 122.820 0.023 0.000 2.320 157 A HA 0.535 4.855 4.320 -0.000 0.000 0.287 157 A C 0.752 178.324 177.584 -0.019 0.000 1.181 157 A CA 0.163 52.200 52.037 -0.001 0.000 0.831 157 A CB 0.261 19.268 19.000 0.010 0.000 1.102 157 A HN 0.793 nan 8.150 nan 0.000 0.513 158 G N 1.236 109.996 108.800 -0.066 0.000 2.318 158 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.172 158 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.172 158 G C -0.054 174.710 174.900 -0.226 0.000 1.002 158 G CA -0.008 45.025 45.100 -0.112 0.000 0.697 158 G HN 1.250 nan 8.290 nan 0.000 0.483 159 V N 1.788 121.565 119.914 -0.228 0.000 2.465 159 V HA 0.720 4.840 4.120 -0.000 0.000 0.279 159 V C -0.363 175.562 176.094 -0.281 0.000 1.045 159 V CA -0.583 61.541 62.300 -0.294 0.000 0.938 159 V CB 1.643 33.380 31.823 -0.142 0.000 0.986 159 V HN 0.242 nan 8.190 nan 0.000 0.467 160 E N 2.471 122.419 120.200 -0.421 0.000 2.275 160 E HA 0.572 4.922 4.350 -0.000 0.000 0.270 160 E C -1.008 175.447 176.600 -0.242 0.000 0.882 160 E CA -0.503 55.631 56.400 -0.444 0.000 0.758 160 E CB 2.426 31.568 29.700 -0.931 0.000 1.195 160 E HN 0.701 nan 8.360 nan 0.000 0.419 161 T N 1.141 115.640 114.554 -0.093 0.000 2.879 161 T HA 0.326 4.676 4.350 -0.000 0.000 0.290 161 T C -0.188 174.533 174.700 0.035 0.000 0.993 161 T CA -0.727 61.384 62.100 0.018 0.000 0.975 161 T CB 1.376 70.279 68.868 0.058 0.000 0.981 161 T HN 0.200 nan 8.240 nan 0.000 0.439 162 T N 3.469 118.068 114.554 0.076 0.000 2.902 162 T HA 0.278 4.628 4.350 -0.000 0.000 0.301 162 T C 1.057 175.822 174.700 0.109 0.000 1.012 162 T CA -0.374 61.782 62.100 0.093 0.000 1.151 162 T CB 0.168 69.111 68.868 0.124 0.000 0.946 162 T HN 0.791 nan 8.240 nan 0.000 0.542 163 T N 1.927 116.539 114.554 0.096 0.000 2.851 163 T HA 0.331 4.680 4.350 -0.000 0.000 0.298 163 T C -2.580 172.215 174.700 0.160 0.000 0.977 163 T CA -1.940 60.227 62.100 0.113 0.000 1.126 163 T CB 0.146 69.064 68.868 0.083 0.000 0.916 163 T HN 0.202 nan 8.240 nan 0.000 0.529 164 P HA 0.161 nan 4.420 nan 0.000 0.264 164 P C -0.362 177.076 177.300 0.231 0.000 1.179 164 P CA -0.020 63.276 63.100 0.327 0.000 0.763 164 P CB 0.389 32.359 31.700 0.451 0.000 0.806 165 S N 1.705 117.462 115.700 0.094 0.000 2.599 165 S HA 0.536 5.005 4.470 -0.000 0.000 0.294 165 S C -0.659 173.683 174.600 -0.429 0.000 1.094 165 S CA -0.958 57.173 58.200 -0.116 0.000 0.931 165 S CB 1.432 64.602 63.200 -0.050 0.000 1.093 165 S HN 0.220 nan 8.310 nan 0.000 0.488 166 K N 2.129 122.196 120.400 -0.555 0.000 2.250 166 K HA 0.268 4.588 4.320 -0.000 0.000 0.280 166 K C 0.441 176.857 176.600 -0.306 0.000 1.098 166 K CA -0.237 55.658 56.287 -0.654 0.000 0.916 166 K CB 0.296 32.445 32.500 -0.586 0.000 1.209 166 K HN 0.671 nan 8.250 nan 0.000 0.461 167 Q N 0.771 120.435 119.800 -0.227 0.000 2.793 167 Q HA -0.025 4.315 4.340 -0.000 0.000 0.220 167 Q C 0.540 176.490 176.000 -0.083 0.000 1.123 167 Q CA 0.247 55.987 55.803 -0.104 0.000 1.073 167 Q CB 0.406 29.114 28.738 -0.050 0.000 1.315 167 Q HN 0.771 nan 8.270 nan 0.000 0.619 171 N N -0.836 117.860 118.700 -0.006 0.000 2.925 171 N HA -0.174 4.566 4.740 -0.000 0.000 0.244 171 N C -1.297 174.289 175.510 0.127 0.000 1.000 171 N CA 1.218 54.283 53.050 0.025 0.000 0.895 171 N CB -0.988 37.505 38.487 0.010 0.000 1.119 171 N HN 0.561 nan 8.380 nan 0.000 0.569 172 K N -0.101 120.345 120.400 0.076 0.000 2.156 172 K HA 0.482 4.802 4.320 -0.000 0.000 0.254 172 K C -0.492 176.115 176.600 0.012 0.000 0.950 172 K CA -0.645 55.732 56.287 0.150 0.000 0.849 172 K CB 1.030 33.601 32.500 0.118 0.000 1.100 172 K HN -0.050 nan 8.250 nan 0.000 0.434 173 Y N 0.344 120.445 120.300 -0.333 0.000 2.408 173 Y HA 0.603 5.153 4.550 -0.000 0.000 0.324 173 Y C 0.291 175.922 175.900 -0.448 0.000 1.302 173 Y CA -0.653 57.117 58.100 -0.550 0.000 1.384 173 Y CB 1.362 39.151 38.460 -1.119 0.000 1.367 173 Y HN 0.654 nan 8.280 nan 0.000 0.525 174 A N -0.152 122.622 122.820 -0.076 0.000 2.606 174 A HA 0.943 5.263 4.320 -0.000 0.000 0.293 174 A C -1.573 176.216 177.584 0.342 0.000 1.082 174 A CA -0.069 52.106 52.037 0.229 0.000 0.685 174 A CB 1.291 20.372 19.000 0.134 0.000 1.284 174 A HN 1.139 nan 8.150 nan 0.000 0.408 175 A N -0.027 123.028 122.820 0.393 0.000 2.581 175 A HA 0.961 5.281 4.320 -0.000 0.000 0.290 175 A C -0.568 177.139 177.584 0.205 0.000 1.119 175 A CA 0.014 52.220 52.037 0.282 0.000 0.670 175 A CB 1.073 20.250 19.000 0.295 0.000 1.280 175 A HN 1.835 nan 8.150 nan 0.000 0.425 176 S N -0.807 114.996 115.700 0.172 0.000 2.596 176 S HA 0.844 5.314 4.470 -0.000 0.000 0.270 176 S C -0.862 173.853 174.600 0.193 0.000 1.155 176 S CA -0.535 57.777 58.200 0.187 0.000 0.827 176 S CB 1.935 65.252 63.200 0.195 0.000 1.130 176 S HN 0.978 nan 8.310 nan 0.000 0.467 177 S N 1.071 116.936 115.700 0.274 0.000 2.549 177 S HA 0.797 5.266 4.470 -0.000 0.000 0.280 177 S C -1.833 172.989 174.600 0.369 0.000 1.109 177 S CA -0.758 57.648 58.200 0.344 0.000 0.905 177 S CB 1.281 64.859 63.200 0.630 0.000 1.081 177 S HN 0.731 nan 8.310 nan 0.000 0.477 178 Y N 0.975 121.306 120.300 0.052 0.000 2.470 178 Y HA 0.847 5.397 4.550 -0.000 0.000 0.341 178 Y C -1.741 173.926 175.900 -0.389 0.000 1.021 178 Y CA -1.460 56.560 58.100 -0.133 0.000 1.025 178 Y CB 0.788 39.193 38.460 -0.092 0.000 1.266 178 Y HN 0.536 nan 8.280 nan 0.000 0.448 179 L N 3.278 124.284 121.223 -0.362 0.000 2.381 179 L HA 0.820 5.159 4.340 -0.000 0.000 0.274 179 L C -1.136 175.591 176.870 -0.238 0.000 0.988 179 L CA -0.139 54.373 54.840 -0.546 0.000 0.824 179 L CB 2.296 43.644 42.059 -1.186 0.000 1.263 179 L HN 0.778 nan 8.230 nan 0.000 0.410 180 S N 4.758 120.386 115.700 -0.121 0.000 2.537 180 S HA 0.959 5.429 4.470 -0.000 0.000 0.301 180 S C -0.939 173.600 174.600 -0.102 0.000 1.092 180 S CA -0.458 57.689 58.200 -0.090 0.000 1.048 180 S CB 1.355 64.549 63.200 -0.009 0.000 1.053 180 S HN 0.563 nan 8.310 nan 0.000 0.501 181 L N 0.627 121.787 121.223 -0.104 0.000 2.838 181 L HA 0.488 4.828 4.340 -0.000 0.000 0.266 181 L C -0.498 176.347 176.870 -0.042 0.000 1.040 181 L CA -1.129 53.679 54.840 -0.054 0.000 0.906 181 L CB 1.652 43.685 42.059 -0.043 0.000 1.501 181 L HN 0.544 nan 8.230 nan 0.000 0.407 182 T N -1.978 112.576 114.554 -0.000 0.000 2.910 182 T HA 0.286 4.636 4.350 -0.000 0.000 0.293 182 T C -2.285 172.447 174.700 0.054 0.000 1.015 182 T CA -1.577 60.530 62.100 0.013 0.000 1.094 182 T CB 1.069 69.951 68.868 0.023 0.000 0.968 182 T HN 0.381 nan 8.240 nan 0.000 0.521 183 P HA 0.025 nan 4.420 nan 0.000 0.242 183 P C 0.785 178.160 177.300 0.125 0.000 1.198 183 P CA 0.621 63.803 63.100 0.138 0.000 0.756 183 P CB 0.074 31.836 31.700 0.103 0.000 0.911 184 E N -0.872 119.373 120.200 0.076 0.000 2.216 184 E HA -0.046 4.304 4.350 -0.000 0.000 0.192 184 E C 1.848 178.463 176.600 0.026 0.000 0.973 184 E CA 0.535 56.960 56.400 0.041 0.000 0.851 184 E CB 0.025 29.741 29.700 0.026 0.000 0.804 184 E HN 0.379 nan 8.360 nan 0.000 0.477 185 Q N -0.103 119.734 119.800 0.061 0.000 2.204 185 Q HA -0.069 4.271 4.340 -0.000 0.000 0.198 185 Q C 1.729 177.818 176.000 0.148 0.000 0.946 185 Q CA 0.549 56.389 55.803 0.062 0.000 0.859 185 Q CB -0.003 28.801 28.738 0.109 0.000 0.946 185 Q HN 0.398 nan 8.270 nan 0.000 0.474 186 W N 3.263 124.546 121.300 -0.029 0.000 2.282 186 W HA -0.180 4.481 4.660 0.001 0.000 0.325 186 W C 0.582 177.147 176.519 0.077 0.000 1.211 186 W CA 1.137 58.486 57.345 0.006 0.000 1.209 186 W CB 0.006 29.438 29.460 -0.046 0.000 1.185 186 W HN -0.107 nan 8.180 nan 0.000 0.454 187 K N 1.812 122.094 120.400 -0.197 0.000 2.408 187 K HA 0.080 4.400 4.320 -0.000 0.000 0.231 187 K C 0.263 176.760 176.600 -0.172 0.000 1.261 187 K CA 0.916 57.004 56.287 -0.332 0.000 1.193 187 K CB 0.074 32.457 32.500 -0.195 0.000 1.431 187 K HN 0.188 nan 8.250 nan 0.000 0.243 188 S N -0.027 115.560 115.700 -0.189 0.000 4.193 188 S HA 0.002 4.472 4.470 -0.000 0.000 0.211 188 S C 0.295 174.825 174.600 -0.116 0.000 1.162 188 S CA -0.513 57.585 58.200 -0.171 0.000 1.039 188 S CB -0.246 62.813 63.200 -0.235 0.000 1.371 188 S HN 0.617 nan 8.310 nan 0.000 0.550 189 H N 1.298 120.355 119.070 -0.022 0.000 2.757 189 H HA 0.386 4.941 4.556 -0.001 0.000 0.370 189 H C 1.285 176.539 175.328 -0.124 0.000 1.172 189 H CA -0.204 55.780 56.048 -0.107 0.000 1.426 189 H CB 0.714 30.300 29.762 -0.294 0.000 1.438 189 H HN 0.216 nan 8.280 nan 0.000 0.612 190 R N 0.585 121.100 120.500 0.025 0.000 2.153 190 R HA -0.009 4.331 4.340 -0.000 0.000 0.218 190 R C 0.149 176.432 176.300 -0.029 0.000 1.072 190 R CA 0.964 57.045 56.100 -0.031 0.000 0.990 190 R CB 0.285 30.567 30.300 -0.030 0.000 0.889 190 R HN 0.644 nan 8.270 nan 0.000 0.452 191 S N -1.887 113.806 115.700 -0.011 0.000 2.611 191 S HA 0.406 4.876 4.470 -0.000 0.000 0.268 191 S C -1.681 172.921 174.600 0.004 0.000 1.156 191 S CA -0.968 57.264 58.200 0.053 0.000 0.817 191 S CB 1.236 64.454 63.200 0.030 0.000 1.122 191 S HN 0.079 nan 8.310 nan 0.000 0.466 192 Y N 0.690 121.119 120.300 0.215 0.000 2.354 192 Y HA 0.645 5.195 4.550 -0.000 0.000 0.330 192 Y C 0.022 176.046 175.900 0.206 0.000 1.011 192 Y CA -0.287 57.989 58.100 0.292 0.000 1.099 192 Y CB 2.609 41.359 38.460 0.482 0.000 1.179 192 Y HN 0.915 nan 8.280 nan 0.000 0.442 193 S N 1.259 117.104 115.700 0.241 0.000 2.648 193 S HA 0.652 5.122 4.470 -0.000 0.000 0.305 193 S C -1.329 173.154 174.600 -0.196 0.000 1.094 193 S CA -0.828 57.390 58.200 0.030 0.000 0.983 193 S CB 2.073 65.260 63.200 -0.022 0.000 1.101 193 S HN 0.701 nan 8.310 nan 0.000 0.514 194 c N 2.223 120.596 118.600 -0.378 0.000 2.383 194 c HA 0.530 5.100 4.570 -0.000 0.000 0.330 194 c C -0.481 173.367 174.090 -0.404 0.000 1.168 194 c CA -0.338 55.565 56.329 -0.710 0.000 1.374 194 c CB 0.012 41.932 42.510 -0.985 0.000 2.014 194 c HN 0.959 nan 8.230 nan 0.000 0.439 195 Q N 4.197 123.793 119.800 -0.340 0.000 2.257 195 Q HA 0.698 5.038 4.340 -0.000 0.000 0.255 195 Q C -1.362 174.512 176.000 -0.211 0.000 0.920 195 Q CA -0.245 55.432 55.803 -0.210 0.000 0.927 195 Q CB 1.338 29.992 28.738 -0.140 0.000 1.229 195 Q HN 0.709 nan 8.270 nan 0.000 0.433 196 V N 3.632 123.438 119.914 -0.180 0.000 2.488 196 V HA 0.278 4.398 4.120 -0.000 0.000 0.293 196 V C -0.736 175.271 176.094 -0.144 0.000 1.027 196 V CA -0.817 61.371 62.300 -0.186 0.000 0.862 196 V CB 1.841 33.524 31.823 -0.234 0.000 1.008 196 V HN 0.859 nan 8.190 nan 0.000 0.428 197 T N 2.926 117.408 114.554 -0.120 0.000 2.738 197 T HA 0.342 4.691 4.350 -0.000 0.000 0.298 197 T C 0.555 175.235 174.700 -0.033 0.000 0.962 197 T CA -0.263 61.798 62.100 -0.064 0.000 0.972 197 T CB 1.311 70.150 68.868 -0.049 0.000 0.928 197 T HN 0.669 nan 8.240 nan 0.000 0.474 198 H N 3.886 122.884 119.070 -0.119 0.000 2.390 198 H HA 0.114 4.670 4.556 -0.000 0.000 0.314 198 H C 0.435 175.718 175.328 -0.075 0.000 1.053 198 H CA 1.032 57.011 56.048 -0.114 0.000 1.353 198 H CB 0.367 30.087 29.762 -0.070 0.000 1.464 198 H HN 0.832 nan 8.280 nan 0.000 0.571 199 E N -1.024 119.181 120.200 0.008 0.000 2.656 199 E HA 0.487 4.837 4.350 -0.000 0.000 0.395 199 E C -0.292 176.258 176.600 -0.084 0.000 1.028 199 E CA -0.057 56.291 56.400 -0.087 0.000 0.728 199 E CB 0.539 30.138 29.700 -0.169 0.000 1.577 199 E HN 0.743 nan 8.360 nan 0.000 0.384 204 T N 0.857 115.401 114.554 -0.017 0.000 2.906 204 T HA 0.843 5.193 4.350 -0.000 0.000 0.295 204 T C -1.154 173.519 174.700 -0.045 0.000 1.075 204 T CA -0.675 61.403 62.100 -0.037 0.000 1.005 204 T CB 1.679 70.522 68.868 -0.042 0.000 1.136 204 T HN 0.987 nan 8.240 nan 0.000 0.498 205 V N 1.471 121.345 119.914 -0.068 0.000 2.932 205 V HA 0.682 4.802 4.120 -0.000 0.000 0.307 205 V C -0.957 175.076 176.094 -0.102 0.000 1.147 205 V CA -0.903 61.352 62.300 -0.075 0.000 0.951 205 V CB 2.097 33.876 31.823 -0.073 0.000 1.031 205 V HN 0.960 nan 8.190 nan 0.000 0.426 206 E N 2.893 123.037 120.200 -0.093 0.000 2.302 206 E HA 0.526 4.876 4.350 -0.000 0.000 0.263 206 E C -1.303 175.242 176.600 -0.092 0.000 0.897 206 E CA -0.610 55.726 56.400 -0.107 0.000 0.809 206 E CB 1.557 31.204 29.700 -0.087 0.000 1.270 206 E HN 0.674 nan 8.360 nan 0.000 0.410 207 K N 1.946 122.278 120.400 -0.114 0.000 2.221 207 K HA 0.647 4.967 4.320 -0.000 0.000 0.243 207 K C -0.666 175.888 176.600 -0.076 0.000 0.968 207 K CA -0.778 55.455 56.287 -0.091 0.000 0.846 207 K CB 2.100 34.537 32.500 -0.105 0.000 1.141 207 K HN 0.696 nan 8.250 nan 0.000 0.434 208 T N -2.759 111.780 114.554 -0.025 0.000 2.762 208 T HA 0.621 4.971 4.350 -0.000 0.000 0.301 208 T C -0.747 174.010 174.700 0.096 0.000 1.299 208 T CA -0.891 61.235 62.100 0.043 0.000 1.005 208 T CB 1.134 70.025 68.868 0.039 0.000 1.377 208 T HN 0.390 nan 8.240 nan 0.000 0.504 209 V N -2.364 117.669 119.914 0.199 0.000 3.078 209 V HA 1.038 5.158 4.120 -0.000 0.000 0.311 209 V C -0.613 175.646 176.094 0.275 0.000 1.138 209 V CA -1.179 61.275 62.300 0.257 0.000 1.007 209 V CB 1.211 33.245 31.823 0.353 0.000 1.045 209 V HN 1.722 nan 8.190 nan 0.000 0.432 210 A N 2.260 125.208 122.820 0.214 0.000 2.374 210 A HA 0.908 5.228 4.320 -0.000 0.000 0.305 210 A C -2.297 175.299 177.584 0.019 0.000 1.053 210 A CA -1.828 50.249 52.037 0.067 0.000 0.726 210 A CB 1.734 20.750 19.000 0.027 0.000 1.229 210 A HN 0.711 nan 8.150 nan 0.000 0.431 211 P HA -0.124 nan 4.420 nan 0.000 0.245 211 P C 1.009 178.276 177.300 -0.055 0.000 1.203 211 P CA 1.798 64.644 63.100 -0.423 0.000 0.754 211 P CB -0.275 30.894 31.700 -0.885 0.000 0.896 212 T N -2.777 111.789 114.554 0.020 0.000 3.393 212 T HA 0.008 4.358 4.350 -0.000 0.000 0.248 212 T C 0.940 175.695 174.700 0.092 0.000 0.992 212 T CA -0.459 61.667 62.100 0.044 0.000 0.929 212 T CB -0.979 67.904 68.868 0.024 0.000 1.065 212 T HN 0.329 nan 8.240 nan 0.000 0.597 213 E N 0.062 120.354 120.200 0.153 0.000 2.442 213 E HA -0.054 4.296 4.350 -0.000 0.000 0.210 213 E C 1.037 177.711 176.600 0.123 0.000 1.239 213 E CA -0.170 56.340 56.400 0.182 0.000 0.976 213 E CB -1.816 28.049 29.700 0.275 0.000 0.947 213 E HN 0.594 nan 8.360 nan 0.000 0.590 214 C N -0.522 118.832 119.300 0.090 0.000 0.168 214 C HA -0.271 4.189 4.460 -0.000 0.000 0.017 214 C C 0.644 175.670 174.990 0.061 0.000 0.171 214 C CA 1.037 60.095 59.018 0.066 0.000 0.499 214 C CB -1.120 26.656 27.740 0.061 0.000 3.212 214 C HN 0.817 nan 8.230 nan 0.000 1.118 215 S N 0.000 115.729 115.700 0.048 0.000 2.498 215 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 215 S CA 0.000 58.224 58.200 0.040 0.000 1.107 215 S CB 0.000 63.221 63.200 0.036 0.000 0.593 215 S HN 0.000 nan 8.310 nan 0.000 0.517