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 1du5_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVFTVVNQcP FTVWAASVPV GGGRQLNRGE SWRITAPAGT TAARIWARTG DATA SEQUENCE cKFDASGRGS cRTGDcGGVL QcTGYGRAPN TLAEYALKQF NNLDFFDISL DATA SEQUENCE IDGFNVPMSF LPDGGSGcSR GPRcAVDVNA RcPAELRQDG VcNNAcPVFK DATA SEQUENCE KDEYccVGSA ANDcHPTNYS RYFKGQcPDA YSYPKDDATS TFTcPAGTNY DATA SEQUENCE KVVFcP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.505 177.584 -0.132 0.000 1.274 1 A CA 0.000 51.956 52.037 -0.135 0.000 0.836 1 A CB 0.000 18.857 19.000 -0.238 0.000 0.831 2 V N 0.834 120.599 119.914 -0.248 0.000 2.483 2 V HA 0.637 4.740 4.120 -0.029 0.000 0.295 2 V C -1.055 174.824 176.094 -0.358 0.000 1.035 2 V CA -0.198 61.998 62.300 -0.175 0.000 0.896 2 V CB 1.198 32.934 31.823 -0.145 0.000 0.986 2 V HN 0.650 nan 8.190 nan 0.000 0.447 3 F N 1.763 121.608 119.950 -0.175 0.000 2.402 3 F HA 0.459 4.973 4.527 -0.022 0.000 0.355 3 F C 0.748 176.422 175.800 -0.211 0.000 1.123 3 F CA -0.374 57.515 58.000 -0.186 0.000 1.021 3 F CB 1.827 40.663 39.000 -0.275 0.000 1.160 3 F HN 0.350 nan 8.300 nan 0.000 0.451 4 T N 3.812 118.338 114.554 -0.046 0.000 2.771 4 T HA 0.505 4.838 4.350 -0.029 0.000 0.291 4 T C -0.424 174.236 174.700 -0.068 0.000 0.954 4 T CA -0.433 61.630 62.100 -0.063 0.000 1.045 4 T CB 1.099 69.926 68.868 -0.068 0.000 0.917 4 T HN 0.224 nan 8.240 nan 0.000 0.484 5 V N 4.553 124.421 119.914 -0.076 0.000 2.407 5 V HA 0.600 4.703 4.120 -0.029 0.000 0.291 5 V C -0.291 175.756 176.094 -0.079 0.000 1.018 5 V CA -0.717 61.500 62.300 -0.138 0.000 0.842 5 V CB 1.650 33.431 31.823 -0.070 0.000 0.996 5 V HN 0.697 nan 8.190 nan 0.000 0.426 6 V N 4.829 124.638 119.914 -0.175 0.000 2.656 6 V HA 0.656 4.759 4.120 -0.029 0.000 0.307 6 V C -0.595 175.472 176.094 -0.046 0.000 1.051 6 V CA -0.616 61.644 62.300 -0.066 0.000 0.893 6 V CB 2.209 34.001 31.823 -0.052 0.000 0.999 6 V HN 0.858 nan 8.190 nan 0.000 0.426 7 N N 4.519 123.270 118.700 0.085 0.000 2.437 7 N HA 0.322 5.045 4.740 -0.029 0.000 0.243 7 N C 0.132 175.646 175.510 0.007 0.000 1.041 7 N CA 0.225 53.364 53.050 0.149 0.000 0.940 7 N CB 1.396 39.933 38.487 0.083 0.000 1.133 7 N HN 0.886 nan 8.380 nan 0.000 0.506 8 Q N 2.144 121.942 119.800 -0.004 0.000 2.194 8 Q HA 0.249 4.572 4.340 -0.029 0.000 0.214 8 Q C -0.427 175.507 176.000 -0.111 0.000 0.838 8 Q CA -0.313 55.463 55.803 -0.045 0.000 0.972 8 Q CB 0.315 29.043 28.738 -0.016 0.000 1.131 8 Q HN 0.613 nan 8.270 nan 0.000 0.498 9 c N 1.452 119.909 118.600 -0.238 0.000 2.604 9 c HA 0.176 4.729 4.570 -0.029 0.000 0.396 9 c C -1.393 172.404 174.090 -0.488 0.000 1.282 9 c CA -1.134 54.877 56.329 -0.529 0.000 2.292 9 c CB 0.692 42.490 42.510 -1.186 0.000 2.633 9 c HN 0.370 nan 8.230 nan 0.000 0.620 10 P HA 0.114 nan 4.420 nan 0.000 0.253 10 P C -0.489 176.811 177.300 0.001 0.000 1.281 10 P CA 0.607 63.653 63.100 -0.091 0.000 0.792 10 P CB -0.220 31.505 31.700 0.043 0.000 1.193 11 F N -4.002 115.950 119.950 0.004 0.000 2.620 11 F HA 0.668 5.178 4.527 -0.028 0.000 0.320 11 F C -0.076 175.691 175.800 -0.055 0.000 1.069 11 F CA -1.514 56.483 58.000 -0.005 0.000 0.953 11 F CB 0.087 39.101 39.000 0.023 0.000 1.322 11 F HN -0.527 nan 8.300 nan 0.000 0.479 12 T N 2.120 116.750 114.554 0.126 0.000 2.907 12 T HA 0.535 4.868 4.350 -0.029 0.000 0.298 12 T C -0.195 174.445 174.700 -0.100 0.000 1.017 12 T CA -0.423 61.572 62.100 -0.175 0.000 1.118 12 T CB 1.168 69.779 68.868 -0.428 0.000 0.948 12 T HN 0.831 nan 8.240 nan 0.000 0.531 13 V N -0.094 119.651 119.914 -0.283 0.000 2.769 13 V HA 0.644 4.746 4.120 -0.029 0.000 0.312 13 V C -1.164 174.735 176.094 -0.324 0.000 1.061 13 V CA -1.261 60.964 62.300 -0.125 0.000 0.931 13 V CB 2.021 33.699 31.823 -0.243 0.000 1.010 13 V HN 0.915 nan 8.190 nan 0.000 0.433 14 W N 2.946 124.212 121.300 -0.056 0.000 2.298 14 W HA 0.715 5.358 4.660 -0.028 0.000 0.327 14 W C 0.433 176.866 176.519 -0.144 0.000 0.988 14 W CA -0.351 56.955 57.345 -0.064 0.000 1.448 14 W CB 1.698 31.192 29.460 0.056 0.000 1.243 14 W HN 1.019 nan 8.180 nan 0.000 0.388 15 A N 2.867 125.672 122.820 -0.026 0.000 2.425 15 A HA 0.680 4.983 4.320 -0.029 0.000 0.242 15 A C -0.134 177.417 177.584 -0.055 0.000 1.077 15 A CA 0.048 52.115 52.037 0.050 0.000 0.781 15 A CB 0.547 19.796 19.000 0.415 0.000 1.020 15 A HN 0.659 nan 8.150 nan 0.000 0.494 16 A N 0.452 123.130 122.820 -0.238 0.000 2.486 16 A HA 0.727 5.030 4.320 -0.029 0.000 0.300 16 A C -0.412 176.866 177.584 -0.511 0.000 1.048 16 A CA 0.104 51.807 52.037 -0.556 0.000 0.696 16 A CB 1.525 19.654 19.000 -1.452 0.000 1.278 16 A HN 1.827 nan 8.150 nan 0.000 0.405 17 S N 1.065 116.637 115.700 -0.212 0.000 2.668 17 S HA 0.626 5.078 4.470 -0.029 0.000 0.277 17 S C -1.507 173.109 174.600 0.027 0.000 1.170 17 S CA -0.335 57.810 58.200 -0.092 0.000 0.994 17 S CB 1.027 64.134 63.200 -0.155 0.000 1.051 17 S HN 1.129 nan 8.310 nan 0.000 0.484 18 V N 6.949 126.949 119.914 0.142 0.000 2.680 18 V HA 0.639 4.742 4.120 -0.029 0.000 0.309 18 V C -1.734 174.423 176.094 0.104 0.000 1.052 18 V CA -1.776 60.638 62.300 0.190 0.000 0.908 18 V CB 2.430 34.494 31.823 0.402 0.000 1.001 18 V HN 0.784 nan 8.190 nan 0.000 0.431 19 P HA 0.126 nan 4.420 nan 0.000 0.261 19 P C -0.409 176.927 177.300 0.059 0.000 1.352 19 P CA 0.251 63.390 63.100 0.065 0.000 0.891 19 P CB 0.406 32.130 31.700 0.039 0.000 1.383 20 V N -4.367 115.580 119.914 0.056 0.000 2.638 20 V HA 0.900 5.002 4.120 -0.029 0.000 0.306 20 V C 0.643 176.761 176.094 0.040 0.000 1.052 20 V CA -0.074 62.259 62.300 0.055 0.000 0.885 20 V CB 1.075 32.936 31.823 0.063 0.000 0.999 20 V HN 0.261 nan 8.190 nan 0.000 0.424 21 G N 2.119 110.974 108.800 0.092 0.000 2.882 21 G HA2 0.381 4.323 3.960 -0.029 0.000 0.198 21 G HA3 0.381 4.323 3.960 -0.029 0.000 0.198 21 G C 1.335 176.452 174.900 0.362 0.000 1.977 21 G CA 1.016 46.235 45.100 0.199 0.000 1.541 21 G HN 2.686 nan 8.290 nan 0.000 0.567 22 G N -0.394 108.559 108.800 0.256 0.000 3.299 22 G HA2 0.484 4.427 3.960 -0.029 0.000 0.251 22 G HA3 0.484 4.427 3.960 -0.029 0.000 0.251 22 G C 1.188 176.158 174.900 0.117 0.000 1.741 22 G CA 1.345 46.531 45.100 0.145 0.000 1.151 22 G HN 2.658 nan 8.290 nan 0.000 0.561 23 G N -0.773 108.009 108.800 -0.031 0.000 2.720 23 G HA2 0.788 4.731 3.960 -0.029 0.000 0.295 23 G HA3 0.788 4.731 3.960 -0.029 0.000 0.295 23 G C -1.488 173.049 174.900 -0.606 0.000 1.437 23 G CA 0.357 45.302 45.100 -0.259 0.000 0.886 23 G HN 1.032 nan 8.290 nan 0.000 0.509 24 R N -0.197 119.862 120.500 -0.736 0.000 2.594 24 R HA 0.429 4.751 4.340 -0.029 0.000 0.265 24 R C -0.998 175.028 176.300 -0.456 0.000 1.070 24 R CA -0.703 54.930 56.100 -0.777 0.000 0.909 24 R CB 1.861 31.250 30.300 -1.519 0.000 1.243 24 R HN 0.618 nan 8.270 nan 0.000 0.455 25 Q N 4.136 123.714 119.800 -0.369 0.000 2.314 25 Q HA 0.389 4.711 4.340 -0.029 0.000 0.257 25 Q C -1.048 174.702 176.000 -0.417 0.000 0.975 25 Q CA -0.245 55.261 55.803 -0.494 0.000 0.933 25 Q CB 0.669 29.180 28.738 -0.379 0.000 1.195 25 Q HN 0.541 nan 8.270 nan 0.000 0.426 26 L N 4.572 125.543 121.223 -0.421 0.000 2.316 26 L HA 0.427 4.750 4.340 -0.029 0.000 0.280 26 L C -0.415 176.289 176.870 -0.277 0.000 1.006 26 L CA -0.814 53.875 54.840 -0.251 0.000 0.836 26 L CB 1.479 43.486 42.059 -0.087 0.000 1.221 26 L HN 0.660 nan 8.230 nan 0.000 0.418 27 N N 1.774 120.340 118.700 -0.222 0.000 2.347 27 N HA 0.220 4.942 4.740 -0.029 0.000 0.253 27 N C 0.047 175.480 175.510 -0.129 0.000 1.274 27 N CA -0.577 52.362 53.050 -0.185 0.000 0.941 27 N CB 0.564 38.969 38.487 -0.136 0.000 1.200 27 N HN 0.407 nan 8.380 nan 0.000 0.514 28 R N 0.667 121.100 120.500 -0.112 0.000 2.480 28 R HA 0.085 4.407 4.340 -0.029 0.000 0.303 28 R C 0.360 176.621 176.300 -0.064 0.000 0.985 28 R CA 1.151 57.193 56.100 -0.097 0.000 1.051 28 R CB -0.836 29.413 30.300 -0.085 0.000 0.935 28 R HN 0.874 nan 8.270 nan 0.000 0.410 29 G N 3.140 111.908 108.800 -0.052 0.000 2.176 29 G HA2 -0.236 3.707 3.960 -0.029 0.000 0.232 29 G HA3 -0.236 3.707 3.960 -0.029 0.000 0.232 29 G C -0.111 174.773 174.900 -0.026 0.000 0.986 29 G CA 0.167 45.246 45.100 -0.034 0.000 0.643 29 G HN 0.642 nan 8.290 nan 0.000 0.522 30 E N 0.374 120.557 120.200 -0.028 0.000 2.280 30 E HA 0.656 4.989 4.350 -0.029 0.000 0.264 30 E C 0.098 176.708 176.600 0.018 0.000 1.064 30 E CA 0.106 56.498 56.400 -0.015 0.000 0.900 30 E CB 1.339 31.015 29.700 -0.040 0.000 1.123 30 E HN 0.477 nan 8.360 nan 0.000 0.418 31 S N 0.260 115.986 115.700 0.043 0.000 2.564 31 S HA 0.556 5.009 4.470 -0.029 0.000 0.274 31 S C -1.704 173.003 174.600 0.177 0.000 1.124 31 S CA -1.048 57.202 58.200 0.083 0.000 0.869 31 S CB 1.349 64.572 63.200 0.037 0.000 1.105 31 S HN 0.587 nan 8.310 nan 0.000 0.472 32 W N 1.972 123.255 121.300 -0.028 0.000 2.819 32 W HA 0.667 5.311 4.660 -0.026 0.000 0.337 32 W C -1.247 175.267 176.519 -0.008 0.000 1.077 32 W CA -1.331 56.004 57.345 -0.018 0.000 1.226 32 W CB 1.457 30.909 29.460 -0.014 0.000 1.419 32 W HN 0.785 nan 8.180 nan 0.000 0.502 33 R N 6.110 126.613 120.500 0.005 0.000 2.409 33 R HA 0.557 4.880 4.340 -0.029 0.000 0.313 33 R C -0.870 175.281 176.300 -0.250 0.000 0.953 33 R CA -0.816 55.205 56.100 -0.133 0.000 0.849 33 R CB 1.591 31.870 30.300 -0.035 0.000 1.171 33 R HN 0.430 nan 8.270 nan 0.000 0.458 34 I N 1.234 121.602 120.570 -0.336 0.000 2.525 34 I HA 0.327 4.480 4.170 -0.029 0.000 0.301 34 I C 0.050 176.124 176.117 -0.070 0.000 0.992 34 I CA -0.548 60.566 61.300 -0.310 0.000 1.162 34 I CB 2.387 40.078 38.000 -0.516 0.000 1.332 34 I HN 0.398 nan 8.210 nan 0.000 0.458 35 T N 4.805 119.349 114.554 -0.017 0.000 2.809 35 T HA 0.582 4.915 4.350 -0.029 0.000 0.296 35 T C -0.239 174.514 174.700 0.088 0.000 1.015 35 T CA -0.535 61.589 62.100 0.040 0.000 0.954 35 T CB 1.136 70.014 68.868 0.018 0.000 0.950 35 T HN 0.641 nan 8.240 nan 0.000 0.450 36 A N 6.170 129.096 122.820 0.177 0.000 2.260 36 A HA 0.702 5.004 4.320 -0.029 0.000 0.308 36 A C -2.238 175.458 177.584 0.187 0.000 1.254 36 A CA -1.754 50.418 52.037 0.225 0.000 0.874 36 A CB 0.186 19.423 19.000 0.396 0.000 1.153 36 A HN 0.492 nan 8.150 nan 0.000 0.527 37 P HA 0.274 nan 4.420 nan 0.000 0.272 37 P C 0.094 177.478 177.300 0.140 0.000 1.223 37 P CA 0.010 63.178 63.100 0.113 0.000 0.784 37 P CB 0.874 32.626 31.700 0.087 0.000 0.923 38 A N 1.491 124.377 122.820 0.111 0.000 2.483 38 A HA 0.435 4.738 4.320 -0.029 0.000 0.238 38 A C 1.464 179.121 177.584 0.122 0.000 1.070 38 A CA 0.778 52.889 52.037 0.122 0.000 0.770 38 A CB -1.288 17.763 19.000 0.085 0.000 1.008 38 A HN 0.891 nan 8.150 nan 0.000 0.497 39 G N 0.987 109.871 108.800 0.141 0.000 2.213 39 G HA2 -0.200 3.743 3.960 -0.029 0.000 0.236 39 G HA3 -0.200 3.743 3.960 -0.029 0.000 0.236 39 G C 0.525 175.503 174.900 0.130 0.000 0.991 39 G CA 0.405 45.579 45.100 0.123 0.000 0.629 39 G HN 1.190 nan 8.290 nan 0.000 0.517 40 T N 1.182 115.834 114.554 0.164 0.000 2.932 40 T HA 0.500 4.833 4.350 -0.029 0.000 0.312 40 T C 0.294 175.073 174.700 0.132 0.000 1.071 40 T CA 1.433 63.621 62.100 0.148 0.000 1.128 40 T CB 1.538 70.543 68.868 0.228 0.000 0.984 40 T HN 0.601 nan 8.240 nan 0.000 0.549 41 T N 0.436 115.022 114.554 0.053 0.000 2.868 41 T HA 0.509 4.841 4.350 -0.029 0.000 0.306 41 T C -0.378 174.304 174.700 -0.030 0.000 1.224 41 T CA 0.215 62.335 62.100 0.033 0.000 1.012 41 T CB 0.802 69.701 68.868 0.052 0.000 1.221 41 T HN 1.148 nan 8.240 nan 0.000 0.499 42 A N 0.640 123.439 122.820 -0.034 0.000 2.704 42 A HA 0.176 4.479 4.320 -0.029 0.000 0.299 42 A C 0.512 178.069 177.584 -0.046 0.000 1.507 42 A CA 1.207 53.235 52.037 -0.016 0.000 0.776 42 A CB -2.063 16.971 19.000 0.057 0.000 1.027 42 A HN 1.657 nan 8.150 nan 0.000 0.475 43 A N 0.263 122.912 122.820 -0.285 0.000 2.320 43 A HA 0.929 5.231 4.320 -0.029 0.000 0.334 43 A C 0.417 177.764 177.584 -0.397 0.000 1.147 43 A CA -0.035 51.747 52.037 -0.425 0.000 0.820 43 A CB 0.839 19.236 19.000 -1.005 0.000 1.218 43 A HN 1.512 nan 8.150 nan 0.000 0.482 44 R N 0.697 121.111 120.500 -0.144 0.000 2.739 44 R HA 0.771 5.094 4.340 -0.029 0.000 0.271 44 R C -2.008 174.439 176.300 0.245 0.000 1.010 44 R CA -0.630 55.480 56.100 0.016 0.000 0.897 44 R CB 1.158 31.421 30.300 -0.062 0.000 1.236 44 R HN 0.510 nan 8.270 nan 0.000 0.466 45 I N 1.175 121.888 120.570 0.238 0.000 2.582 45 I HA 0.626 4.779 4.170 -0.029 0.000 0.292 45 I C -1.264 175.102 176.117 0.416 0.000 1.066 45 I CA -0.576 60.834 61.300 0.183 0.000 1.053 45 I CB 1.845 39.795 38.000 -0.084 0.000 1.241 45 I HN 0.852 nan 8.210 nan 0.000 0.421 46 W N 4.664 126.066 121.300 0.170 0.000 2.959 46 W HA 0.869 5.512 4.660 -0.029 0.000 0.358 46 W C -1.860 174.717 176.519 0.096 0.000 1.228 46 W CA -1.083 56.360 57.345 0.164 0.000 1.183 46 W CB 0.875 30.363 29.460 0.047 0.000 1.467 46 W HN 0.537 nan 8.180 nan 0.000 0.578 47 A N 1.591 124.387 122.820 -0.040 0.000 2.350 47 A HA 0.923 5.226 4.320 -0.029 0.000 0.324 47 A C -1.054 176.540 177.584 0.016 0.000 1.118 47 A CA -1.182 50.620 52.037 -0.392 0.000 0.783 47 A CB 1.203 19.590 19.000 -1.023 0.000 1.236 47 A HN 0.648 nan 8.150 nan 0.000 0.457 48 R N 0.814 121.360 120.500 0.076 0.000 2.445 48 R HA 0.581 4.904 4.340 -0.029 0.000 0.308 48 R C -0.008 176.441 176.300 0.248 0.000 0.961 48 R CA -0.213 56.004 56.100 0.195 0.000 0.862 48 R CB 1.805 32.240 30.300 0.224 0.000 1.144 48 R HN 0.827 nan 8.270 nan 0.000 0.447 49 T N -1.289 113.358 114.554 0.156 0.000 2.943 49 T HA 0.546 4.879 4.350 -0.029 0.000 0.284 49 T C 0.774 175.503 174.700 0.049 0.000 1.015 49 T CA -0.334 61.867 62.100 0.169 0.000 1.042 49 T CB 1.734 70.588 68.868 -0.023 0.000 1.055 49 T HN 0.761 nan 8.240 nan 0.000 0.500 50 G N 0.551 109.389 108.800 0.064 0.000 2.359 50 G HA2 -0.169 3.773 3.960 -0.029 0.000 0.298 50 G HA3 -0.169 3.773 3.960 -0.029 0.000 0.298 50 G C 0.130 174.800 174.900 -0.383 0.000 1.030 50 G CA -0.148 44.888 45.100 -0.107 0.000 1.149 50 G HN 1.017 nan 8.290 nan 0.000 0.512 51 c N -0.095 117.973 118.600 -0.887 0.000 2.397 51 c HA 0.921 5.474 4.570 -0.029 0.000 0.343 51 c C 0.385 173.799 174.090 -1.127 0.000 1.188 51 c CA -0.897 54.699 56.329 -1.221 0.000 1.992 51 c CB 1.983 43.475 42.510 -1.697 0.000 2.358 51 c HN 0.723 nan 8.230 nan 0.000 0.518 52 K N 1.290 121.093 120.400 -0.995 0.000 2.541 52 K HA 0.752 5.055 4.320 -0.029 0.000 0.250 52 K C -1.779 174.392 176.600 -0.715 0.000 0.950 52 K CA -0.127 55.805 56.287 -0.591 0.000 0.805 52 K CB 0.436 32.724 32.500 -0.352 0.000 1.166 52 K HN 0.492 nan 8.250 nan 0.000 0.430 53 F N 1.715 121.565 119.950 -0.167 0.000 2.599 53 F HA 0.349 4.859 4.527 -0.028 0.000 0.311 53 F C 0.083 175.857 175.800 -0.043 0.000 1.076 53 F CA -0.829 57.106 58.000 -0.109 0.000 0.937 53 F CB 1.772 40.708 39.000 -0.106 0.000 1.282 53 F HN 0.614 nan 8.300 nan 0.000 0.460 54 D N 0.462 120.973 120.400 0.184 0.000 2.529 54 D HA 0.515 5.138 4.640 -0.029 0.000 0.273 54 D C 0.940 177.290 176.300 0.084 0.000 1.197 54 D CA -0.437 53.623 54.000 0.099 0.000 1.070 54 D CB 0.334 41.170 40.800 0.060 0.000 1.134 54 D HN 0.530 nan 8.370 nan 0.000 0.590 55 A N -0.421 122.429 122.820 0.050 0.000 2.024 55 A HA -0.132 4.171 4.320 -0.029 0.000 0.220 55 A C 1.826 179.418 177.584 0.013 0.000 1.164 55 A CA 1.601 53.656 52.037 0.029 0.000 0.643 55 A CB -0.963 18.049 19.000 0.020 0.000 0.806 55 A HN 0.446 nan 8.150 nan 0.000 0.451 56 S N -1.145 114.565 115.700 0.016 0.000 2.603 56 S HA 0.352 4.805 4.470 -0.029 0.000 0.220 56 S C 1.288 175.877 174.600 -0.019 0.000 0.967 56 S CA 0.593 58.793 58.200 0.001 0.000 0.920 56 S CB -0.202 63.004 63.200 0.010 0.000 0.773 56 S HN 1.665 nan 8.310 nan 0.000 0.529 57 G N 1.779 110.562 108.800 -0.027 0.000 2.246 57 G HA2 -0.266 3.677 3.960 -0.029 0.000 0.273 57 G HA3 -0.266 3.677 3.960 -0.029 0.000 0.273 57 G C -0.096 174.751 174.900 -0.088 0.000 1.055 57 G CA -0.097 44.918 45.100 -0.142 0.000 0.851 57 G HN 0.420 nan 8.290 nan 0.000 0.500 58 R N -0.445 120.134 120.500 0.131 0.000 2.599 58 R HA 0.774 5.097 4.340 -0.029 0.000 0.295 58 R C 0.794 177.304 176.300 0.350 0.000 0.963 58 R CA 0.822 57.049 56.100 0.210 0.000 0.883 58 R CB 1.594 31.949 30.300 0.092 0.000 1.171 58 R HN 1.101 nan 8.270 nan 0.000 0.450 59 G N -0.067 108.911 108.800 0.297 0.000 2.600 59 G HA2 0.262 4.205 3.960 -0.029 0.000 0.103 59 G HA3 0.262 4.205 3.960 -0.029 0.000 0.103 59 G C -1.330 173.415 174.900 -0.259 0.000 1.090 59 G CA 0.189 45.245 45.100 -0.073 0.000 1.090 59 G HN 0.687 nan 8.290 nan 0.000 0.500 60 S N -2.373 112.933 115.700 -0.657 0.000 2.615 60 S HA 0.662 5.115 4.470 -0.029 0.000 0.269 60 S C -1.754 172.459 174.600 -0.646 0.000 1.161 60 S CA 0.099 58.026 58.200 -0.456 0.000 0.817 60 S CB 1.293 64.328 63.200 -0.275 0.000 1.131 60 S HN 1.443 nan 8.310 nan 0.000 0.467 61 c N 1.757 120.138 118.600 -0.366 0.000 2.880 61 c HA 0.550 5.102 4.570 -0.029 0.000 0.320 61 c C 1.112 175.102 174.090 -0.167 0.000 1.176 61 c CA -0.736 55.409 56.329 -0.307 0.000 1.390 61 c CB 1.776 44.187 42.510 -0.164 0.000 1.846 61 c HN 1.092 nan 8.230 nan 0.000 0.478 62 R N 1.085 121.495 120.500 -0.150 0.000 2.066 62 R HA 0.019 4.341 4.340 -0.029 0.000 0.232 62 R C 1.143 177.410 176.300 -0.054 0.000 1.131 62 R CA 1.499 57.540 56.100 -0.098 0.000 0.955 62 R CB -0.277 29.965 30.300 -0.096 0.000 0.851 62 R HN 0.940 nan 8.270 nan 0.000 0.432 63 T N -4.927 109.613 114.554 -0.023 0.000 2.924 63 T HA 0.543 4.876 4.350 -0.029 0.000 0.291 63 T C 0.879 175.626 174.700 0.079 0.000 1.045 63 T CA -0.499 61.608 62.100 0.012 0.000 1.015 63 T CB 1.959 70.834 68.868 0.011 0.000 1.103 63 T HN 0.338 nan 8.240 nan 0.000 0.496 64 G N 1.163 110.016 108.800 0.088 0.000 2.180 64 G HA2 -0.270 3.673 3.960 -0.029 0.000 0.263 64 G HA3 -0.270 3.673 3.960 -0.029 0.000 0.263 64 G C -0.144 174.951 174.900 0.326 0.000 0.989 64 G CA 0.447 45.671 45.100 0.206 0.000 0.692 64 G HN 1.242 nan 8.290 nan 0.000 0.526 65 D N 0.289 120.792 120.400 0.170 0.000 2.487 65 D HA 0.333 4.956 4.640 -0.029 0.000 0.243 65 D C 1.197 177.623 176.300 0.210 0.000 1.154 65 D CA 0.667 54.768 54.000 0.168 0.000 0.876 65 D CB 0.071 40.905 40.800 0.056 0.000 1.161 65 D HN 0.702 nan 8.370 nan 0.000 0.478 66 c N 3.172 121.938 118.600 0.276 0.000 2.225 66 c HA 0.794 5.347 4.570 -0.029 0.000 0.323 66 c C 1.400 175.594 174.090 0.173 0.000 1.164 66 c CA -0.276 56.211 56.329 0.263 0.000 1.565 66 c CB -0.130 42.615 42.510 0.393 0.000 2.124 66 c HN 0.859 nan 8.230 nan 0.000 0.461 67 G N 2.493 111.363 108.800 0.117 0.000 2.337 67 G HA2 0.179 4.122 3.960 -0.029 0.000 0.290 67 G HA3 0.179 4.122 3.960 -0.029 0.000 0.290 67 G C 1.322 176.275 174.900 0.088 0.000 1.003 67 G CA 1.089 46.237 45.100 0.081 0.000 0.825 67 G HN 2.855 nan 8.290 nan 0.000 0.509 68 G N -3.205 105.667 108.800 0.120 0.000 2.162 68 G HA2 0.042 3.985 3.960 -0.029 0.000 0.260 68 G HA3 0.042 3.985 3.960 -0.029 0.000 0.260 68 G C 0.735 175.787 174.900 0.253 0.000 0.976 68 G CA 1.195 46.383 45.100 0.147 0.000 0.655 68 G HN 2.262 nan 8.290 nan 0.000 0.533 69 V N -2.019 118.005 119.914 0.184 0.000 2.732 69 V HA 0.807 4.910 4.120 -0.029 0.000 0.310 69 V C 1.536 177.513 176.094 -0.196 0.000 1.053 69 V CA -0.372 61.949 62.300 0.034 0.000 0.957 69 V CB 1.885 33.704 31.823 -0.007 0.000 1.018 69 V HN 0.248 nan 8.190 nan 0.000 0.452 70 L N 0.409 121.220 121.223 -0.685 0.000 2.068 70 L HA 0.125 4.448 4.340 -0.029 0.000 0.204 70 L C 1.458 178.111 176.870 -0.362 0.000 1.076 70 L CA 1.019 55.296 54.840 -0.939 0.000 0.753 70 L CB 0.030 41.466 42.059 -1.038 0.000 0.910 70 L HN 0.769 nan 8.230 nan 0.000 0.439 71 Q N 1.400 121.053 119.800 -0.244 0.000 2.641 71 Q HA 0.081 4.404 4.340 -0.029 0.000 0.225 71 Q C -0.509 175.465 176.000 -0.044 0.000 1.309 71 Q CA -0.080 55.653 55.803 -0.118 0.000 0.935 71 Q CB -0.364 28.323 28.738 -0.085 0.000 1.557 71 Q HN 0.392 nan 8.270 nan 0.000 0.563 72 c N 2.040 120.630 118.600 -0.017 0.000 2.523 72 c HA 0.019 4.572 4.570 -0.029 0.000 0.406 72 c C 1.949 176.092 174.090 0.089 0.000 1.449 72 c CA 0.421 56.792 56.329 0.070 0.000 1.588 72 c CB -0.748 41.820 42.510 0.097 0.000 2.514 72 c HN 0.750 nan 8.230 nan 0.000 0.606 73 T N 0.276 114.885 114.554 0.092 0.000 2.971 73 T HA 0.326 4.659 4.350 -0.029 0.000 0.252 73 T C 0.678 175.422 174.700 0.073 0.000 1.022 73 T CA 0.477 62.619 62.100 0.069 0.000 0.980 73 T CB 0.341 69.229 68.868 0.033 0.000 1.044 73 T HN 0.821 nan 8.240 nan 0.000 0.501 74 G N -0.571 108.298 108.800 0.114 0.000 2.714 74 G HA2 0.626 4.569 3.960 -0.029 0.000 0.292 74 G HA3 0.626 4.569 3.960 -0.029 0.000 0.292 74 G C -1.125 173.938 174.900 0.272 0.000 1.308 74 G CA -1.233 43.907 45.100 0.066 0.000 0.964 74 G HN 0.357 nan 8.290 nan 0.000 0.484 75 Y N -0.505 119.833 120.300 0.065 0.000 2.511 75 Y HA 0.330 4.863 4.550 -0.029 0.000 0.347 75 Y C 1.472 177.302 175.900 -0.118 0.000 1.257 75 Y CA -0.210 57.832 58.100 -0.097 0.000 1.469 75 Y CB 0.824 39.168 38.460 -0.192 0.000 1.353 75 Y HN 0.574 nan 8.280 nan 0.000 0.617 76 G N 1.471 110.107 108.800 -0.273 0.000 2.521 76 G HA2 0.501 4.444 3.960 -0.029 0.000 0.323 76 G HA3 0.501 4.444 3.960 -0.029 0.000 0.323 76 G C -0.994 173.796 174.900 -0.183 0.000 1.211 76 G CA -1.040 44.000 45.100 -0.100 0.000 0.979 76 G HN 0.533 nan 8.290 nan 0.000 0.490 77 R N -0.120 120.338 120.500 -0.069 0.000 2.349 77 R HA 0.482 4.805 4.340 -0.029 0.000 0.299 77 R C 0.451 176.690 176.300 -0.102 0.000 1.027 77 R CA -0.357 55.695 56.100 -0.079 0.000 0.958 77 R CB 1.492 31.772 30.300 -0.033 0.000 1.047 77 R HN 0.608 nan 8.270 nan 0.000 0.468 78 A N 5.069 127.822 122.820 -0.112 0.000 2.520 78 A HA 0.191 4.493 4.320 -0.029 0.000 0.235 78 A C -1.909 175.635 177.584 -0.066 0.000 1.065 78 A CA -0.894 51.082 52.037 -0.103 0.000 0.764 78 A CB -0.267 18.672 19.000 -0.102 0.000 1.002 78 A HN 0.465 nan 8.150 nan 0.000 0.502 79 P HA 0.271 nan 4.420 nan 0.000 0.285 79 P C -1.319 175.965 177.300 -0.027 0.000 1.259 79 P CA -0.355 62.729 63.100 -0.026 0.000 0.794 79 P CB 0.529 32.245 31.700 0.027 0.000 0.940 80 N N -0.228 118.442 118.700 -0.050 0.000 2.666 80 N HA 0.149 4.872 4.740 -0.029 0.000 0.260 80 N C -1.170 174.311 175.510 -0.048 0.000 1.077 80 N CA -0.762 52.256 53.050 -0.053 0.000 1.026 80 N CB 0.803 39.221 38.487 -0.115 0.000 1.653 80 N HN 0.018 nan 8.380 nan 0.000 0.533 81 T N 2.448 116.986 114.554 -0.028 0.000 2.888 81 T HA 0.218 4.551 4.350 -0.029 0.000 0.301 81 T C 0.067 174.816 174.700 0.081 0.000 1.001 81 T CA 0.026 62.140 62.100 0.022 0.000 1.147 81 T CB 0.335 69.150 68.868 -0.087 0.000 0.931 81 T HN 0.308 nan 8.240 nan 0.000 0.541 82 L N 2.321 123.592 121.223 0.080 0.000 2.362 82 L HA 0.658 4.981 4.340 -0.029 0.000 0.275 82 L C 0.162 177.107 176.870 0.125 0.000 0.998 82 L CA -1.233 53.651 54.840 0.073 0.000 0.820 82 L CB 1.636 43.656 42.059 -0.065 0.000 1.270 82 L HN 0.672 nan 8.230 nan 0.000 0.415 83 A N 3.462 126.339 122.820 0.095 0.000 2.260 83 A HA 0.620 4.923 4.320 -0.029 0.000 0.308 83 A C -0.431 177.221 177.584 0.113 0.000 1.254 83 A CA -0.394 51.638 52.037 -0.009 0.000 0.874 83 A CB 0.375 19.048 19.000 -0.546 0.000 1.153 83 A HN 0.762 nan 8.150 nan 0.000 0.527 84 E N 1.049 121.481 120.200 0.387 0.000 2.238 84 E HA 0.598 4.930 4.350 -0.029 0.000 0.267 84 E C -1.517 175.417 176.600 0.557 0.000 0.887 84 E CA -0.534 56.034 56.400 0.281 0.000 0.769 84 E CB 2.179 31.953 29.700 0.123 0.000 1.187 84 E HN 0.731 nan 8.360 nan 0.000 0.416 85 Y N -0.856 119.607 120.300 0.271 0.000 2.638 85 Y HA 0.809 5.344 4.550 -0.026 0.000 0.335 85 Y C -1.767 174.269 175.900 0.228 0.000 1.155 85 Y CA -1.296 56.992 58.100 0.314 0.000 1.046 85 Y CB 1.305 39.977 38.460 0.353 0.000 1.303 85 Y HN 0.499 nan 8.280 nan 0.000 0.460 86 A N 2.597 125.705 122.820 0.479 0.000 2.437 86 A HA 0.685 4.988 4.320 -0.029 0.000 0.293 86 A C -2.008 175.865 177.584 0.482 0.000 1.038 86 A CA -0.758 51.498 52.037 0.366 0.000 0.708 86 A CB 0.926 20.102 19.000 0.293 0.000 1.251 86 A HN 0.789 nan 8.150 nan 0.000 0.409 87 L N 2.445 123.925 121.223 0.428 0.000 2.275 87 L HA 0.499 4.822 4.340 -0.029 0.000 0.288 87 L C 0.652 177.684 176.870 0.270 0.000 1.046 87 L CA -0.820 54.231 54.840 0.351 0.000 0.805 87 L CB 1.407 43.668 42.059 0.336 0.000 1.193 87 L HN 0.969 nan 8.230 nan 0.000 0.426 88 K N 2.756 123.299 120.400 0.238 0.000 3.974 88 K HA -0.190 4.113 4.320 -0.029 0.000 0.280 88 K C -0.334 176.395 176.600 0.216 0.000 0.949 88 K CA 0.333 56.730 56.287 0.183 0.000 0.817 88 K CB -0.075 32.501 32.500 0.126 0.000 1.535 88 K HN 0.686 nan 8.250 nan 0.000 0.444 89 Q N 0.628 120.622 119.800 0.325 0.000 3.079 89 Q HA 0.273 4.596 4.340 -0.029 0.000 0.199 89 Q C 0.218 176.431 176.000 0.355 0.000 1.156 89 Q CA -0.478 55.517 55.803 0.320 0.000 0.442 89 Q CB -0.226 28.715 28.738 0.337 0.000 5.300 89 Q HN 0.391 nan 8.270 nan 0.000 0.308 90 F N 3.036 123.142 119.950 0.260 0.000 2.537 90 F HA -0.204 4.307 4.527 -0.026 0.000 0.402 90 F C 0.958 176.878 175.800 0.199 0.000 1.005 90 F CA 1.165 59.293 58.000 0.212 0.000 1.203 90 F CB -0.192 38.934 39.000 0.210 0.000 0.955 90 F HN 0.633 nan 8.300 nan 0.000 0.547 91 N N 3.801 122.091 118.700 -0.683 0.000 2.710 91 N HA -0.323 4.399 4.740 -0.029 0.000 0.249 91 N C -0.339 175.062 175.510 -0.182 0.000 1.059 91 N CA 1.143 53.875 53.050 -0.529 0.000 0.720 91 N CB -1.196 36.868 38.487 -0.704 0.000 0.983 91 N HN 0.746 nan 8.380 nan 0.000 0.544 92 N N -1.811 116.844 118.700 -0.075 0.000 2.727 92 N HA -0.222 4.500 4.740 -0.029 0.000 0.249 92 N C -0.962 174.545 175.510 -0.004 0.000 1.048 92 N CA 1.421 54.465 53.050 -0.010 0.000 0.714 92 N CB -1.236 37.232 38.487 -0.031 0.000 0.959 92 N HN 0.556 nan 8.380 nan 0.000 0.544 93 L N -0.150 121.082 121.223 0.016 0.000 2.331 93 L HA 0.447 4.770 4.340 -0.029 0.000 0.275 93 L C 0.428 177.244 176.870 -0.089 0.000 1.022 93 L CA -0.843 53.940 54.840 -0.095 0.000 0.812 93 L CB 1.280 43.195 42.059 -0.240 0.000 1.257 93 L HN -0.117 nan 8.230 nan 0.000 0.435 94 D N 1.229 121.565 120.400 -0.107 0.000 2.193 94 D HA 0.468 5.091 4.640 -0.029 0.000 0.249 94 D C -0.970 175.247 176.300 -0.138 0.000 1.034 94 D CA 0.088 54.123 54.000 0.057 0.000 0.902 94 D CB 1.754 42.654 40.800 0.166 0.000 1.182 94 D HN 0.053 nan 8.370 nan 0.000 0.436 95 F N 1.653 121.809 119.950 0.342 0.000 2.482 95 F HA 0.546 5.058 4.527 -0.025 0.000 0.331 95 F C -0.052 176.018 175.800 0.450 0.000 1.115 95 F CA -0.978 57.227 58.000 0.343 0.000 0.955 95 F CB 1.155 40.290 39.000 0.225 0.000 1.136 95 F HN 0.214 nan 8.300 nan 0.000 0.452 96 F N 0.375 120.447 119.950 0.205 0.000 2.693 96 F HA 0.781 5.292 4.527 -0.027 0.000 0.309 96 F C -1.853 174.045 175.800 0.164 0.000 1.129 96 F CA -1.201 56.853 58.000 0.090 0.000 0.948 96 F CB 1.922 40.640 39.000 -0.471 0.000 1.315 96 F HN 0.526 nan 8.300 nan 0.000 0.447 97 D N 0.176 120.739 120.400 0.271 0.000 2.692 97 D HA 0.564 5.187 4.640 -0.029 0.000 0.290 97 D C -1.883 174.701 176.300 0.473 0.000 1.281 97 D CA -0.695 53.488 54.000 0.305 0.000 0.804 97 D CB 2.021 43.096 40.800 0.459 0.000 1.331 97 D HN 0.707 nan 8.370 nan 0.000 0.432 98 I N 0.602 121.406 120.570 0.390 0.000 2.404 98 I HA 0.496 4.649 4.170 -0.029 0.000 0.293 98 I C -0.634 175.672 176.117 0.315 0.000 0.992 98 I CA -0.717 60.795 61.300 0.353 0.000 1.149 98 I CB 1.864 40.046 38.000 0.303 0.000 1.315 98 I HN 0.429 nan 8.210 nan 0.000 0.446 99 S N 6.240 122.077 115.700 0.229 0.000 2.500 99 S HA 0.594 5.046 4.470 -0.029 0.000 0.301 99 S C 0.032 174.698 174.600 0.111 0.000 1.092 99 S CA -0.610 57.694 58.200 0.174 0.000 1.030 99 S CB 1.192 64.411 63.200 0.031 0.000 1.031 99 S HN 0.605 nan 8.310 nan 0.000 0.483 100 L N 5.234 126.510 121.223 0.088 0.000 2.857 100 L HA 0.368 4.691 4.340 -0.029 0.000 0.249 100 L C 1.429 178.194 176.870 -0.175 0.000 1.172 100 L CA 0.008 54.836 54.840 -0.021 0.000 0.980 100 L CB -0.130 41.912 42.059 -0.029 0.000 1.299 100 L HN 0.686 nan 8.230 nan 0.000 0.535 101 I N 0.308 120.826 120.570 -0.087 0.000 2.264 101 I HA -0.259 3.894 4.170 -0.029 0.000 0.248 101 I C 0.874 176.916 176.117 -0.125 0.000 1.111 101 I CA 1.458 62.704 61.300 -0.089 0.000 1.382 101 I CB -0.060 37.902 38.000 -0.062 0.000 1.060 101 I HN 0.311 nan 8.210 nan 0.000 0.418 102 D N 1.485 121.805 120.400 -0.134 0.000 2.706 102 D HA 0.280 4.903 4.640 -0.029 0.000 0.236 102 D C 0.819 177.050 176.300 -0.116 0.000 1.231 102 D CA 0.514 54.434 54.000 -0.134 0.000 0.828 102 D CB 0.189 40.887 40.800 -0.171 0.000 1.015 102 D HN 0.407 nan 8.370 nan 0.000 0.484 103 G N 1.305 110.020 108.800 -0.141 0.000 2.760 103 G HA2 -0.236 3.707 3.960 -0.029 0.000 0.246 103 G HA3 -0.236 3.707 3.960 -0.029 0.000 0.246 103 G C -0.977 173.978 174.900 0.091 0.000 1.359 103 G CA -0.839 44.227 45.100 -0.057 0.000 0.861 103 G HN 0.262 nan 8.290 nan 0.000 0.541 104 F N 1.807 121.792 119.950 0.058 0.000 2.547 104 F HA 0.644 5.154 4.527 -0.029 0.000 0.316 104 F C 0.816 176.694 175.800 0.130 0.000 1.121 104 F CA -0.162 57.919 58.000 0.135 0.000 0.911 104 F CB 1.705 40.864 39.000 0.266 0.000 1.179 104 F HN 0.716 nan 8.300 nan 0.000 0.443 105 N N 3.530 122.079 118.700 -0.251 0.000 2.782 105 N HA 0.108 4.831 4.740 -0.029 0.000 0.244 105 N C -0.352 174.936 175.510 -0.369 0.000 1.029 105 N CA 1.042 54.003 53.050 -0.148 0.000 0.999 105 N CB -0.127 38.327 38.487 -0.056 0.000 1.634 105 N HN 0.318 nan 8.380 nan 0.000 0.478 106 V N -1.657 117.969 119.914 -0.481 0.000 2.850 106 V HA 0.721 4.824 4.120 -0.029 0.000 0.315 106 V C -2.795 172.966 176.094 -0.556 0.000 1.064 106 V CA -2.414 59.718 62.300 -0.280 0.000 0.979 106 V CB 1.401 33.235 31.823 0.019 0.000 1.039 106 V HN -0.068 nan 8.190 nan 0.000 0.452 107 P HA 0.383 nan 4.420 nan 0.000 0.271 107 P C -0.665 176.754 177.300 0.198 0.000 1.218 107 P CA -0.097 63.152 63.100 0.249 0.000 0.780 107 P CB 0.504 32.411 31.700 0.344 0.000 0.901 108 M N 1.273 121.014 119.600 0.235 0.000 2.575 108 M HA 0.529 4.991 4.480 -0.029 0.000 0.284 108 M C -1.453 174.948 176.300 0.168 0.000 1.253 108 M CA -0.281 55.136 55.300 0.196 0.000 0.861 108 M CB 1.999 34.722 32.600 0.205 0.000 1.733 108 M HN 0.116 nan 8.290 nan 0.000 0.462 109 S N 1.989 117.762 115.700 0.121 0.000 2.541 109 S HA 0.755 5.207 4.470 -0.029 0.000 0.280 109 S C -1.924 172.802 174.600 0.210 0.000 1.112 109 S CA -0.470 57.813 58.200 0.140 0.000 0.925 109 S CB 1.816 65.070 63.200 0.091 0.000 1.067 109 S HN 0.536 nan 8.310 nan 0.000 0.479 110 F N 4.281 124.267 119.950 0.060 0.000 2.810 110 F HA 0.567 5.077 4.527 -0.029 0.000 0.373 110 F C -1.742 174.160 175.800 0.169 0.000 1.174 110 F CA -1.339 56.733 58.000 0.120 0.000 1.141 110 F CB -0.077 39.030 39.000 0.177 0.000 1.420 110 F HN 0.384 nan 8.300 nan 0.000 0.518 111 L N 6.648 128.080 121.223 0.347 0.000 2.354 111 L HA 0.596 4.919 4.340 -0.029 0.000 0.269 111 L C -2.264 174.689 176.870 0.139 0.000 1.005 111 L CA -2.308 52.645 54.840 0.188 0.000 0.819 111 L CB 2.336 44.449 42.059 0.089 0.000 1.311 111 L HN 0.281 nan 8.230 nan 0.000 0.423 112 P HA -0.069 nan 4.420 nan 0.000 0.265 112 P C -0.865 176.290 177.300 -0.243 0.000 1.187 112 P CA 0.270 63.198 63.100 -0.286 0.000 0.766 112 P CB 0.896 32.477 31.700 -0.198 0.000 0.820 113 D N 1.209 121.389 120.400 -0.366 0.000 2.952 113 D HA 0.368 4.991 4.640 -0.029 0.000 0.373 113 D C 0.550 176.697 176.300 -0.256 0.000 1.360 113 D CA 0.101 53.954 54.000 -0.244 0.000 0.788 113 D CB -0.257 40.409 40.800 -0.224 0.000 1.192 113 D HN 0.667 nan 8.370 nan 0.000 0.462 114 G N -0.537 108.117 108.800 -0.243 0.000 2.698 114 G HA2 0.290 4.232 3.960 -0.029 0.000 0.225 114 G HA3 0.290 4.232 3.960 -0.029 0.000 0.225 114 G C 0.865 175.613 174.900 -0.254 0.000 1.345 114 G CA 0.157 45.134 45.100 -0.204 0.000 0.871 114 G HN 1.179 nan 8.290 nan 0.000 0.540 115 G N -2.303 106.381 108.800 -0.192 0.000 2.225 115 G HA2 0.265 4.208 3.960 -0.029 0.000 0.254 115 G HA3 0.265 4.208 3.960 -0.029 0.000 0.254 115 G C 1.133 175.937 174.900 -0.159 0.000 0.988 115 G CA 1.729 46.718 45.100 -0.185 0.000 0.625 115 G HN 3.090 nan 8.290 nan 0.000 0.527 116 S N -2.669 112.938 115.700 -0.155 0.000 2.683 116 S HA 0.622 5.075 4.470 -0.029 0.000 0.269 116 S C 0.683 175.223 174.600 -0.100 0.000 1.165 116 S CA 0.382 58.512 58.200 -0.118 0.000 0.840 116 S CB 1.001 64.126 63.200 -0.124 0.000 1.169 116 S HN 1.632 nan 8.310 nan 0.000 0.490 117 G N -0.290 108.468 108.800 -0.070 0.000 3.314 117 G HA2 0.270 4.213 3.960 -0.029 0.000 0.238 117 G HA3 0.270 4.213 3.960 -0.029 0.000 0.238 117 G C 0.479 175.354 174.900 -0.041 0.000 1.184 117 G CA 0.002 45.070 45.100 -0.053 0.000 0.806 117 G HN 0.878 nan 8.290 nan 0.000 0.536 118 c N 1.784 120.353 118.600 -0.053 0.000 2.648 118 c HA 0.443 4.996 4.570 -0.029 0.000 0.419 118 c C 1.933 176.016 174.090 -0.011 0.000 1.352 118 c CA 0.539 56.858 56.329 -0.016 0.000 1.816 118 c CB 0.447 42.943 42.510 -0.024 0.000 2.598 118 c HN 0.490 nan 8.230 nan 0.000 0.598 119 S N 4.472 120.190 115.700 0.031 0.000 2.670 119 S HA 0.212 4.665 4.470 -0.029 0.000 0.241 119 S C 0.441 175.080 174.600 0.066 0.000 1.077 119 S CA -0.357 57.861 58.200 0.028 0.000 0.899 119 S CB -0.108 63.103 63.200 0.018 0.000 0.835 119 S HN 0.822 nan 8.310 nan 0.000 0.481 120 R N 1.685 122.253 120.500 0.113 0.000 2.537 120 R HA 0.595 4.918 4.340 -0.029 0.000 0.280 120 R C 0.146 176.504 176.300 0.095 0.000 1.058 120 R CA 0.433 56.617 56.100 0.140 0.000 1.057 120 R CB 0.463 30.918 30.300 0.258 0.000 0.973 120 R HN 0.472 nan 8.270 nan 0.000 0.438 121 G N 2.752 111.465 108.800 -0.144 0.000 2.704 121 G HA2 0.437 4.380 3.960 -0.029 0.000 0.293 121 G HA3 0.437 4.380 3.960 -0.029 0.000 0.293 121 G C -2.919 171.518 174.900 -0.771 0.000 1.421 121 G CA -1.064 43.791 45.100 -0.408 0.000 0.870 121 G HN 0.336 nan 8.290 nan 0.000 0.492 122 P HA 0.479 nan 4.420 nan 0.000 0.282 122 P C -0.948 176.300 177.300 -0.087 0.000 1.249 122 P CA -0.407 62.382 63.100 -0.518 0.000 0.806 122 P CB 1.524 32.965 31.700 -0.431 0.000 0.984 123 R N 0.659 121.164 120.500 0.009 0.000 2.668 123 R HA 0.702 5.025 4.340 -0.029 0.000 0.272 123 R C -1.453 174.926 176.300 0.131 0.000 1.019 123 R CA -0.842 55.313 56.100 0.092 0.000 0.894 123 R CB 0.933 31.278 30.300 0.074 0.000 1.228 123 R HN 0.426 nan 8.270 nan 0.000 0.460 124 c N 2.623 121.336 118.600 0.188 0.000 3.498 124 c HA 0.624 5.177 4.570 -0.029 0.000 0.218 124 c C 0.717 174.975 174.090 0.281 0.000 1.284 124 c CA -0.025 56.445 56.329 0.235 0.000 1.343 124 c CB -0.137 42.572 42.510 0.331 0.000 1.825 124 c HN 0.965 nan 8.230 nan 0.000 0.518 125 A N 2.052 124.988 122.820 0.193 0.000 2.278 125 A HA 0.362 4.665 4.320 -0.029 0.000 0.212 125 A C 0.766 178.459 177.584 0.182 0.000 1.213 125 A CA 0.313 52.463 52.037 0.188 0.000 0.840 125 A CB -0.002 19.074 19.000 0.127 0.000 0.866 125 A HN 0.719 nan 8.150 nan 0.000 0.489 126 V N 0.406 120.414 119.914 0.155 0.000 2.644 126 V HA 0.228 4.330 4.120 -0.029 0.000 0.295 126 V C -0.347 175.811 176.094 0.106 0.000 1.053 126 V CA -0.634 61.719 62.300 0.088 0.000 0.987 126 V CB 1.546 33.372 31.823 0.004 0.000 1.006 126 V HN 0.411 nan 8.190 nan 0.000 0.472 127 D N 4.292 124.752 120.400 0.101 0.000 2.498 127 D HA 0.076 4.698 4.640 -0.029 0.000 0.229 127 D C 0.969 177.262 176.300 -0.012 0.000 1.188 127 D CA 0.244 54.326 54.000 0.137 0.000 1.028 127 D CB 0.637 41.523 40.800 0.143 0.000 1.087 127 D HN 0.287 nan 8.370 nan 0.000 0.510 128 V N 3.427 123.147 119.914 -0.323 0.000 2.594 128 V HA -0.230 3.873 4.120 -0.029 0.000 0.253 128 V C 1.981 178.044 176.094 -0.051 0.000 1.069 128 V CA 1.206 63.248 62.300 -0.431 0.000 1.082 128 V CB -0.467 30.616 31.823 -1.233 0.000 0.680 128 V HN 0.553 nan 8.190 nan 0.000 0.469 129 N N 0.680 119.439 118.700 0.098 0.000 2.309 129 N HA -0.091 4.632 4.740 -0.029 0.000 0.182 129 N C 1.892 177.459 175.510 0.094 0.000 1.018 129 N CA 1.444 54.588 53.050 0.158 0.000 0.876 129 N CB -0.306 38.311 38.487 0.216 0.000 0.972 129 N HN 0.520 nan 8.380 nan 0.000 0.434 130 A N 1.080 123.951 122.820 0.084 0.000 1.902 130 A HA -0.035 4.268 4.320 -0.029 0.000 0.217 130 A C 1.912 179.520 177.584 0.041 0.000 1.181 130 A CA 1.122 53.196 52.037 0.061 0.000 0.623 130 A CB -0.136 18.901 19.000 0.062 0.000 0.818 130 A HN 0.197 nan 8.150 nan 0.000 0.443 131 R N -1.532 119.006 120.500 0.064 0.000 2.552 131 R HA 0.181 4.503 4.340 -0.029 0.000 0.314 131 R C -0.123 176.078 176.300 -0.165 0.000 1.041 131 R CA -0.360 55.755 56.100 0.025 0.000 1.076 131 R CB -0.127 30.248 30.300 0.126 0.000 1.290 131 R HN 0.481 nan 8.270 nan 0.000 0.563 132 c N 2.647 121.150 118.600 -0.162 0.000 2.611 132 c HA 0.135 4.688 4.570 -0.029 0.000 0.416 132 c C -1.876 171.972 174.090 -0.403 0.000 1.366 132 c CA -1.461 54.635 56.329 -0.388 0.000 1.761 132 c CB 0.043 42.491 42.510 -0.104 0.000 2.619 132 c HN 0.264 nan 8.230 nan 0.000 0.606 133 P HA 0.132 nan 4.420 nan 0.000 0.263 133 P C 0.415 177.651 177.300 -0.107 0.000 1.195 133 P CA 0.727 63.682 63.100 -0.241 0.000 0.762 133 P CB 0.471 32.095 31.700 -0.127 0.000 0.799 134 A N 5.499 128.282 122.820 -0.061 0.000 1.909 134 A HA -0.293 4.010 4.320 -0.029 0.000 0.221 134 A C 1.944 179.518 177.584 -0.017 0.000 1.223 134 A CA 2.157 54.176 52.037 -0.029 0.000 0.658 134 A CB -1.056 17.938 19.000 -0.010 0.000 0.831 134 A HN 0.672 nan 8.150 nan 0.000 0.462 135 E N 0.267 120.478 120.200 0.018 0.000 2.204 135 E HA -0.148 4.185 4.350 -0.029 0.000 0.195 135 E C 1.739 178.284 176.600 -0.092 0.000 0.990 135 E CA 1.368 57.778 56.400 0.018 0.000 0.821 135 E CB -0.526 29.271 29.700 0.163 0.000 0.750 135 E HN 0.687 nan 8.360 nan 0.000 0.477 136 L N 0.390 121.554 121.223 -0.098 0.000 2.529 136 L HA 0.152 4.475 4.340 -0.029 0.000 0.223 136 L C 1.184 178.015 176.870 -0.065 0.000 1.113 136 L CA -0.166 54.595 54.840 -0.132 0.000 0.861 136 L CB -0.052 41.969 42.059 -0.063 0.000 1.012 136 L HN -0.136 nan 8.230 nan 0.000 0.461 137 R N 1.975 122.445 120.500 -0.049 0.000 2.458 137 R HA 0.127 4.450 4.340 -0.029 0.000 0.303 137 R C -0.124 176.154 176.300 -0.038 0.000 1.013 137 R CA 0.426 56.512 56.100 -0.023 0.000 1.026 137 R CB 0.391 30.677 30.300 -0.023 0.000 0.948 137 R HN 0.214 nan 8.270 nan 0.000 0.417 138 Q N 1.869 121.656 119.800 -0.023 0.000 2.353 138 Q HA 0.061 4.384 4.340 -0.029 0.000 0.275 138 Q C -1.242 174.745 176.000 -0.022 0.000 1.029 138 Q CA -0.568 55.212 55.803 -0.039 0.000 0.848 138 Q CB 1.620 30.319 28.738 -0.065 0.000 1.390 138 Q HN 0.582 nan 8.270 nan 0.000 0.401 139 D N 2.410 122.790 120.400 -0.033 0.000 2.737 139 D HA -0.226 4.397 4.640 -0.029 0.000 0.233 139 D C 0.679 176.962 176.300 -0.028 0.000 1.155 139 D CA 1.915 55.894 54.000 -0.034 0.000 0.667 139 D CB -1.198 39.580 40.800 -0.037 0.000 1.060 139 D HN 1.083 nan 8.370 nan 0.000 0.427 140 G N -2.262 106.526 108.800 -0.021 0.000 2.189 140 G HA2 -0.276 3.667 3.960 -0.029 0.000 0.267 140 G HA3 -0.276 3.667 3.960 -0.029 0.000 0.267 140 G C 0.544 175.452 174.900 0.013 0.000 0.975 140 G CA 1.429 46.520 45.100 -0.015 0.000 0.644 140 G HN 1.202 nan 8.290 nan 0.000 0.537 141 V N -3.838 116.099 119.914 0.037 0.000 3.105 141 V HA 0.822 4.925 4.120 -0.029 0.000 0.311 141 V C 0.537 176.711 176.094 0.133 0.000 1.282 141 V CA -0.946 61.417 62.300 0.104 0.000 1.065 141 V CB 1.443 33.336 31.823 0.116 0.000 1.136 141 V HN 0.798 nan 8.190 nan 0.000 0.469 142 c N 2.361 121.104 118.600 0.239 0.000 2.255 142 c HA 0.651 5.204 4.570 -0.029 0.000 0.326 142 c C 0.157 174.428 174.090 0.303 0.000 1.258 142 c CA -0.197 56.291 56.329 0.265 0.000 1.676 142 c CB -1.154 41.564 42.510 0.346 0.000 2.314 142 c HN 0.913 nan 8.230 nan 0.000 0.509 143 N N 3.831 122.638 118.700 0.179 0.000 2.478 143 N HA 0.408 5.130 4.740 -0.029 0.000 0.275 143 N C -0.458 175.128 175.510 0.127 0.000 1.221 143 N CA -0.167 52.937 53.050 0.090 0.000 0.979 143 N CB 1.044 39.513 38.487 -0.030 0.000 1.202 143 N HN 0.828 nan 8.380 nan 0.000 0.564 144 N N -0.923 117.746 118.700 -0.052 0.000 2.525 144 N HA 0.480 5.203 4.740 -0.029 0.000 0.288 144 N C 0.216 175.661 175.510 -0.108 0.000 1.242 144 N CA -0.288 52.704 53.050 -0.096 0.000 0.905 144 N CB 1.484 39.745 38.487 -0.376 0.000 1.258 144 N HN 0.535 nan 8.380 nan 0.000 0.551 145 A N 0.441 123.217 122.820 -0.074 0.000 1.930 145 A HA -0.105 4.197 4.320 -0.029 0.000 0.217 145 A C 2.564 180.112 177.584 -0.059 0.000 1.175 145 A CA 1.624 53.558 52.037 -0.171 0.000 0.627 145 A CB -1.194 17.598 19.000 -0.347 0.000 0.815 145 A HN 0.776 nan 8.150 nan 0.000 0.443 146 c N 0.457 119.105 118.600 0.080 0.000 2.413 146 c HA -0.051 4.501 4.570 -0.029 0.000 0.278 146 c C 0.436 174.553 174.090 0.045 0.000 1.224 146 c CA 1.814 58.235 56.329 0.154 0.000 1.732 146 c CB -1.225 41.368 42.510 0.138 0.000 2.050 146 c HN 0.538 nan 8.230 nan 0.000 0.463 147 P HA -0.043 nan 4.420 nan 0.000 0.220 147 P C 1.728 178.943 177.300 -0.141 0.000 1.148 147 P CA 1.610 64.667 63.100 -0.073 0.000 0.803 147 P CB -0.225 31.422 31.700 -0.087 0.000 0.782 148 V N -1.293 118.460 119.914 -0.270 0.000 2.379 148 V HA -0.086 4.017 4.120 -0.029 0.000 0.243 148 V C 2.112 177.903 176.094 -0.504 0.000 1.035 148 V CA 1.596 63.594 62.300 -0.504 0.000 1.035 148 V CB -1.117 30.177 31.823 -0.882 0.000 0.673 148 V HN -0.087 nan 8.190 nan 0.000 0.457 149 F N -0.146 119.754 119.950 -0.084 0.000 2.727 149 F HA 0.295 4.805 4.527 -0.029 0.000 0.302 149 F C 1.260 177.132 175.800 0.120 0.000 1.097 149 F CA -0.475 57.535 58.000 0.018 0.000 1.330 149 F CB -0.573 38.431 39.000 0.007 0.000 1.084 149 F HN 0.037 nan 8.300 nan 0.000 0.578 150 K N 0.965 121.498 120.400 0.221 0.000 3.078 150 K HA -0.272 4.030 4.320 -0.029 0.000 0.261 150 K C 0.024 176.744 176.600 0.200 0.000 0.947 150 K CA 0.658 57.046 56.287 0.169 0.000 0.702 150 K CB -1.221 31.336 32.500 0.096 0.000 1.318 150 K HN 0.327 nan 8.250 nan 0.000 0.473 151 K N 0.082 120.663 120.400 0.301 0.000 2.318 151 K HA 0.135 4.438 4.320 -0.029 0.000 0.249 151 K C 0.290 176.939 176.600 0.081 0.000 0.942 151 K CA -0.834 55.562 56.287 0.182 0.000 0.808 151 K CB 1.377 33.996 32.500 0.198 0.000 1.189 151 K HN -0.132 nan 8.250 nan 0.000 0.428 152 D N 1.505 121.907 120.400 0.002 0.000 2.133 152 D HA -0.229 4.394 4.640 -0.029 0.000 0.195 152 D C 1.231 177.496 176.300 -0.058 0.000 0.997 152 D CA 1.447 55.439 54.000 -0.014 0.000 0.840 152 D CB 0.264 41.051 40.800 -0.021 0.000 0.947 152 D HN 0.667 nan 8.370 nan 0.000 0.452 153 E N -1.024 119.050 120.200 -0.210 0.000 2.267 153 E HA -0.197 4.136 4.350 -0.029 0.000 0.197 153 E C 1.124 177.609 176.600 -0.193 0.000 0.998 153 E CA 0.877 57.112 56.400 -0.275 0.000 0.830 153 E CB 0.079 29.483 29.700 -0.493 0.000 0.751 153 E HN 0.417 nan 8.360 nan 0.000 0.491 154 Y N -1.905 118.468 120.300 0.121 0.000 2.535 154 Y HA 0.109 4.642 4.550 -0.029 0.000 0.266 154 Y C 2.216 178.200 175.900 0.141 0.000 1.088 154 Y CA -0.115 58.078 58.100 0.156 0.000 1.285 154 Y CB -0.155 38.421 38.460 0.193 0.000 1.166 154 Y HN 0.135 nan 8.280 nan 0.000 0.525 155 c N -2.047 116.692 118.600 0.232 0.000 2.527 155 c HA 0.119 4.672 4.570 -0.029 0.000 0.280 155 c C 1.345 175.498 174.090 0.105 0.000 1.353 155 c CA -0.007 56.414 56.329 0.153 0.000 1.749 155 c CB -0.811 41.772 42.510 0.122 0.000 2.088 155 c HN 0.693 nan 8.230 nan 0.000 0.508 156 c N 1.303 119.955 118.600 0.087 0.000 4.268 156 c HA -0.109 4.444 4.570 -0.029 0.000 0.299 156 c C 0.542 174.651 174.090 0.032 0.000 1.429 156 c CA -0.410 55.954 56.329 0.060 0.000 2.018 156 c CB -3.484 39.080 42.510 0.089 0.000 1.277 156 c HN 0.494 nan 8.230 nan 0.000 0.767 157 V N 0.865 120.795 119.914 0.027 0.000 2.583 157 V HA 0.575 4.678 4.120 -0.029 0.000 0.287 157 V C 1.599 177.697 176.094 0.006 0.000 1.051 157 V CA 1.610 63.917 62.300 0.013 0.000 1.010 157 V CB 0.958 32.790 31.823 0.014 0.000 0.988 157 V HN 1.396 nan 8.190 nan 0.000 0.478 158 G N 5.205 114.004 108.800 -0.001 0.000 2.596 158 G HA2 -0.334 3.609 3.960 -0.029 0.000 0.304 158 G HA3 -0.334 3.609 3.960 -0.029 0.000 0.304 158 G C 1.131 176.029 174.900 -0.003 0.000 1.189 158 G CA 0.484 45.582 45.100 -0.004 0.000 0.986 158 G HN 0.784 nan 8.290 nan 0.000 0.548 159 S N 1.268 116.967 115.700 -0.001 0.000 2.507 159 S HA 0.224 4.677 4.470 -0.029 0.000 0.235 159 S C 2.446 177.047 174.600 0.002 0.000 0.988 159 S CA 1.642 59.842 58.200 -0.001 0.000 0.944 159 S CB -0.201 62.999 63.200 0.000 0.000 0.762 159 S HN 1.500 nan 8.310 nan 0.000 0.526 160 A N 1.229 124.052 122.820 0.004 0.000 2.119 160 A HA 0.404 4.707 4.320 -0.029 0.000 0.216 160 A C 2.247 179.835 177.584 0.008 0.000 1.152 160 A CA 0.998 53.039 52.037 0.007 0.000 0.708 160 A CB -0.655 18.352 19.000 0.011 0.000 0.805 160 A HN 0.471 nan 8.150 nan 0.000 0.460 161 A N 1.128 123.950 122.820 0.004 0.000 1.908 161 A HA -0.250 4.053 4.320 -0.029 0.000 0.218 161 A C 1.801 179.376 177.584 -0.016 0.000 1.181 161 A CA 2.012 54.049 52.037 -0.000 0.000 0.627 161 A CB -0.802 18.192 19.000 -0.009 0.000 0.818 161 A HN 0.588 nan 8.150 nan 0.000 0.445 162 N N -0.035 118.656 118.700 -0.015 0.000 2.132 162 N HA -0.161 4.561 4.740 -0.029 0.000 0.191 162 N C 1.137 176.626 175.510 -0.034 0.000 1.015 162 N CA 1.638 54.676 53.050 -0.020 0.000 0.864 162 N CB -0.176 38.308 38.487 -0.004 0.000 1.006 162 N HN 0.506 nan 8.380 nan 0.000 0.430 163 D N -0.603 119.785 120.400 -0.020 0.000 2.340 163 D HA 0.053 4.675 4.640 -0.029 0.000 0.217 163 D C -0.600 175.640 176.300 -0.099 0.000 1.081 163 D CA -0.289 53.712 54.000 0.002 0.000 0.842 163 D CB -0.323 40.516 40.800 0.066 0.000 0.934 163 D HN 0.131 nan 8.370 nan 0.000 0.511 164 c N 1.410 119.938 118.600 -0.119 0.000 2.638 164 c HA 0.215 4.767 4.570 -0.029 0.000 0.410 164 c C 0.092 174.065 174.090 -0.196 0.000 1.404 164 c CA 0.118 56.426 56.329 -0.035 0.000 1.651 164 c CB -1.742 40.826 42.510 0.097 0.000 2.495 164 c HN 0.331 nan 8.230 nan 0.000 0.606 165 H N 3.781 122.882 119.070 0.051 0.000 2.907 165 H HA 0.520 5.059 4.556 -0.029 0.000 0.361 165 H C -2.334 172.715 175.328 -0.465 0.000 1.194 165 H CA -1.378 54.620 56.048 -0.085 0.000 1.152 165 H CB 0.922 30.647 29.762 -0.062 0.000 1.867 165 H HN 0.382 nan 8.280 nan 0.000 0.561 166 P HA 0.060 nan 4.420 nan 0.000 0.269 166 P C -0.449 176.743 177.300 -0.181 0.000 1.215 166 P CA -0.117 62.669 63.100 -0.523 0.000 0.780 166 P CB 0.675 32.214 31.700 -0.267 0.000 0.898 167 T N -2.187 112.319 114.554 -0.080 0.000 2.858 167 T HA 0.281 4.614 4.350 -0.029 0.000 0.285 167 T C 1.157 175.865 174.700 0.012 0.000 1.052 167 T CA -0.654 61.466 62.100 0.033 0.000 1.009 167 T CB 0.630 69.641 68.868 0.238 0.000 1.241 167 T HN 0.348 nan 8.240 nan 0.000 0.542 168 N N -0.151 118.499 118.700 -0.083 0.000 2.309 168 N HA -0.103 4.620 4.740 -0.029 0.000 0.182 168 N C 1.350 176.803 175.510 -0.095 0.000 1.018 168 N CA 1.323 54.274 53.050 -0.165 0.000 0.876 168 N CB -0.855 37.427 38.487 -0.342 0.000 0.972 168 N HN 0.789 nan 8.380 nan 0.000 0.434 169 Y N 1.393 121.781 120.300 0.145 0.000 2.314 169 Y HA -0.030 4.503 4.550 -0.029 0.000 0.294 169 Y C 2.963 179.089 175.900 0.377 0.000 1.119 169 Y CA 1.065 59.304 58.100 0.230 0.000 1.179 169 Y CB -0.035 38.547 38.460 0.203 0.000 1.025 169 Y HN 0.170 nan 8.280 nan 0.000 0.541 170 S N 0.536 116.505 115.700 0.448 0.000 2.383 170 S HA -0.160 4.293 4.470 -0.029 0.000 0.227 170 S C 1.837 176.645 174.600 0.347 0.000 1.026 170 S CA 0.725 59.185 58.200 0.434 0.000 0.981 170 S CB -0.415 62.947 63.200 0.270 0.000 0.818 170 S HN 0.366 nan 8.310 nan 0.000 0.472 171 R N -0.293 120.332 120.500 0.208 0.000 2.127 171 R HA -0.092 4.231 4.340 -0.029 0.000 0.238 171 R C 2.213 178.585 176.300 0.120 0.000 1.134 171 R CA 1.517 57.696 56.100 0.131 0.000 0.975 171 R CB -0.601 29.739 30.300 0.067 0.000 0.865 171 R HN 0.610 nan 8.270 nan 0.000 0.447 172 Y N 0.807 121.132 120.300 0.042 0.000 2.097 172 Y HA -0.248 4.285 4.550 -0.028 0.000 0.282 172 Y C 1.798 177.607 175.900 -0.152 0.000 1.152 172 Y CA 1.503 59.534 58.100 -0.115 0.000 1.136 172 Y CB -0.600 37.702 38.460 -0.264 0.000 0.975 172 Y HN -0.125 nan 8.280 nan 0.000 0.498 173 F N 0.358 120.225 119.950 -0.138 0.000 2.186 173 F HA -0.087 4.422 4.527 -0.029 0.000 0.299 173 F C 2.368 178.074 175.800 -0.156 0.000 1.090 173 F CA 1.701 59.563 58.000 -0.231 0.000 1.307 173 F CB -0.579 38.440 39.000 0.030 0.000 1.019 173 F HN -0.037 nan 8.300 nan 0.000 0.489 174 K N 0.685 121.166 120.400 0.134 0.000 2.211 174 K HA -0.018 4.284 4.320 -0.029 0.000 0.203 174 K C 2.208 178.809 176.600 0.000 0.000 1.050 174 K CA 1.136 57.478 56.287 0.092 0.000 0.945 174 K CB -0.889 31.689 32.500 0.130 0.000 0.732 174 K HN 0.211 nan 8.250 nan 0.000 0.451 175 G N -0.364 108.390 108.800 -0.077 0.000 2.403 175 G HA2 -0.214 3.728 3.960 -0.029 0.000 0.216 175 G HA3 -0.214 3.728 3.960 -0.029 0.000 0.216 175 G C 1.461 176.277 174.900 -0.139 0.000 1.154 175 G CA 0.303 45.344 45.100 -0.098 0.000 0.784 175 G HN 0.248 nan 8.290 nan 0.000 0.538 176 Q N -0.500 119.140 119.800 -0.267 0.000 2.046 176 Q HA 0.067 4.390 4.340 -0.029 0.000 0.200 176 Q C 0.549 176.479 176.000 -0.116 0.000 0.975 176 Q CA 0.620 56.261 55.803 -0.270 0.000 0.836 176 Q CB -0.180 28.247 28.738 -0.517 0.000 0.896 176 Q HN 0.364 nan 8.270 nan 0.000 0.428 177 c N 0.546 119.113 118.600 -0.054 0.000 2.801 177 c HA 0.332 4.885 4.570 -0.029 0.000 0.296 177 c C -1.840 172.287 174.090 0.062 0.000 1.054 177 c CA -1.134 55.214 56.329 0.032 0.000 1.442 177 c CB 1.264 43.826 42.510 0.086 0.000 1.860 177 c HN 0.343 nan 8.230 nan 0.000 0.459 178 P HA -0.080 nan 4.420 nan 0.000 0.225 178 P C 0.873 178.218 177.300 0.076 0.000 1.148 178 P CA 1.434 64.567 63.100 0.055 0.000 0.779 178 P CB 0.293 32.018 31.700 0.042 0.000 0.780 179 D N -0.765 119.701 120.400 0.111 0.000 2.249 179 D HA 0.047 4.670 4.640 -0.029 0.000 0.205 179 D C 1.114 177.512 176.300 0.164 0.000 0.962 179 D CA 0.521 54.625 54.000 0.175 0.000 0.860 179 D CB -0.389 40.518 40.800 0.178 0.000 0.955 179 D HN 0.098 nan 8.370 nan 0.000 0.505 180 A N -0.071 122.835 122.820 0.145 0.000 2.286 180 A HA 0.297 4.600 4.320 -0.029 0.000 0.286 180 A C -0.709 176.949 177.584 0.124 0.000 1.097 180 A CA -0.398 51.742 52.037 0.172 0.000 0.821 180 A CB 0.094 19.223 19.000 0.215 0.000 1.076 180 A HN 0.034 nan 8.150 nan 0.000 0.490 181 Y N 1.579 121.932 120.300 0.089 0.000 2.650 181 Y HA 0.068 4.600 4.550 -0.029 0.000 0.342 181 Y C 1.810 177.745 175.900 0.059 0.000 1.110 181 Y CA 1.083 59.203 58.100 0.035 0.000 1.438 181 Y CB 0.689 39.145 38.460 -0.007 0.000 1.181 181 Y HN 0.785 nan 8.280 nan 0.000 0.526 182 S N 3.329 119.176 115.700 0.245 0.000 2.439 182 S HA 0.024 4.476 4.470 -0.029 0.000 0.224 182 S C -0.214 174.598 174.600 0.352 0.000 1.029 182 S CA 0.381 58.756 58.200 0.292 0.000 0.946 182 S CB -0.173 63.253 63.200 0.378 0.000 0.797 182 S HN 0.668 nan 8.310 nan 0.000 0.504 183 Y N -2.311 118.099 120.300 0.184 0.000 2.655 183 Y HA 0.665 5.198 4.550 -0.028 0.000 0.336 183 Y C -2.888 173.124 175.900 0.188 0.000 1.154 183 Y CA -2.531 55.668 58.100 0.164 0.000 1.055 183 Y CB 0.416 38.981 38.460 0.175 0.000 1.295 183 Y HN -0.276 nan 8.280 nan 0.000 0.465 184 P HA -0.180 nan 4.420 nan 0.000 0.216 184 P C 0.228 177.408 177.300 -0.200 0.000 1.154 184 P CA 1.953 65.001 63.100 -0.087 0.000 0.865 184 P CB 0.187 31.895 31.700 0.013 0.000 0.789 185 K N -0.662 119.456 120.400 -0.471 0.000 2.811 185 K HA 0.116 4.419 4.320 -0.029 0.000 0.217 185 K C 0.103 176.413 176.600 -0.484 0.000 1.115 185 K CA 0.068 56.165 56.287 -0.318 0.000 1.179 185 K CB -0.431 32.016 32.500 -0.088 0.000 0.994 185 K HN 0.038 nan 8.250 nan 0.000 0.464 186 D N 1.450 121.491 120.400 -0.599 0.000 2.538 186 D HA 0.009 4.632 4.640 -0.029 0.000 0.234 186 D C 0.464 176.489 176.300 -0.458 0.000 1.191 186 D CA 0.165 53.868 54.000 -0.495 0.000 0.828 186 D CB 0.307 40.831 40.800 -0.460 0.000 0.981 186 D HN 0.110 nan 8.370 nan 0.000 0.490 187 D N -0.059 120.210 120.400 -0.219 0.000 2.144 187 D HA -0.169 4.453 4.640 -0.029 0.000 0.200 187 D C 1.840 178.005 176.300 -0.224 0.000 0.978 187 D CA 0.848 54.740 54.000 -0.181 0.000 0.833 187 D CB 0.092 40.908 40.800 0.027 0.000 0.961 187 D HN 0.335 nan 8.370 nan 0.000 0.470 188 A N 1.177 123.900 122.820 -0.162 0.000 1.978 188 A HA -0.160 4.143 4.320 -0.029 0.000 0.220 188 A C 2.361 179.839 177.584 -0.177 0.000 1.170 188 A CA 2.371 54.329 52.037 -0.131 0.000 0.636 188 A CB -0.643 18.311 19.000 -0.076 0.000 0.810 188 A HN 0.396 nan 8.150 nan 0.000 0.448 189 T N -4.861 109.566 114.554 -0.213 0.000 3.014 189 T HA 0.165 4.498 4.350 -0.029 0.000 0.250 189 T C 1.317 175.841 174.700 -0.294 0.000 1.060 189 T CA 0.893 62.865 62.100 -0.212 0.000 1.040 189 T CB 0.240 69.035 68.868 -0.121 0.000 0.971 189 T HN 0.220 nan 8.240 nan 0.000 0.497 190 S N 1.262 116.705 115.700 -0.428 0.000 2.554 190 S HA 0.218 4.671 4.470 -0.029 0.000 0.226 190 S C 0.301 174.733 174.600 -0.279 0.000 0.980 190 S CA -0.408 57.541 58.200 -0.418 0.000 0.939 190 S CB 0.301 62.964 63.200 -0.894 0.000 0.832 190 S HN 0.477 nan 8.310 nan 0.000 0.486 191 T N 2.929 117.285 114.554 -0.329 0.000 2.743 191 T HA 0.540 4.872 4.350 -0.029 0.000 0.293 191 T C -0.692 173.743 174.700 -0.443 0.000 0.945 191 T CA -0.010 61.995 62.100 -0.158 0.000 1.030 191 T CB 0.197 69.050 68.868 -0.024 0.000 0.912 191 T HN 0.054 nan 8.240 nan 0.000 0.483 192 F N 1.966 121.720 119.950 -0.328 0.000 2.522 192 F HA 0.604 5.113 4.527 -0.030 0.000 0.324 192 F C 0.954 176.508 175.800 -0.410 0.000 1.077 192 F CA -0.854 56.830 58.000 -0.526 0.000 0.944 192 F CB 2.038 40.370 39.000 -1.114 0.000 1.175 192 F HN 0.502 nan 8.300 nan 0.000 0.468 193 T N -1.217 113.325 114.554 -0.020 0.000 2.907 193 T HA 0.798 5.131 4.350 -0.029 0.000 0.292 193 T C -1.084 173.768 174.700 0.254 0.000 1.043 193 T CA -0.735 61.369 62.100 0.006 0.000 1.003 193 T CB 1.513 70.254 68.868 -0.210 0.000 1.084 193 T HN 0.665 nan 8.240 nan 0.000 0.483 194 c N 2.337 121.076 118.600 0.232 0.000 2.888 194 c HA 0.681 5.234 4.570 -0.029 0.000 0.308 194 c C -2.613 171.495 174.090 0.031 0.000 1.213 194 c CA -1.269 55.157 56.329 0.163 0.000 1.461 194 c CB 1.969 44.587 42.510 0.180 0.000 1.934 194 c HN 0.754 nan 8.230 nan 0.000 0.474 195 P HA 0.198 nan 4.420 nan 0.000 0.267 195 P C -0.686 176.593 177.300 -0.035 0.000 1.200 195 P CA 0.255 63.333 63.100 -0.036 0.000 0.772 195 P CB 0.423 32.097 31.700 -0.044 0.000 0.855 196 A N 2.511 125.320 122.820 -0.020 0.000 2.488 196 A HA 0.460 4.762 4.320 -0.029 0.000 0.249 196 A C 1.435 178.993 177.584 -0.044 0.000 1.083 196 A CA 0.920 52.955 52.037 -0.004 0.000 0.768 196 A CB -1.220 17.791 19.000 0.019 0.000 1.017 196 A HN 0.826 nan 8.150 nan 0.000 0.496 197 G N 1.671 110.429 108.800 -0.071 0.000 2.380 197 G HA2 -0.153 3.790 3.960 -0.029 0.000 0.197 197 G HA3 -0.153 3.790 3.960 -0.029 0.000 0.197 197 G C 0.485 175.268 174.900 -0.195 0.000 1.001 197 G CA 0.128 45.163 45.100 -0.108 0.000 0.668 197 G HN 1.092 nan 8.290 nan 0.000 0.483 198 T N 2.742 117.138 114.554 -0.263 0.000 2.903 198 T HA 0.443 4.776 4.350 -0.029 0.000 0.314 198 T C 0.239 174.524 174.700 -0.693 0.000 1.078 198 T CA 0.293 62.097 62.100 -0.493 0.000 1.114 198 T CB 0.856 69.351 68.868 -0.621 0.000 0.987 198 T HN 0.368 nan 8.240 nan 0.000 0.548 199 N N 0.332 118.544 118.700 -0.814 0.000 2.402 199 N HA 0.534 5.257 4.740 -0.029 0.000 0.294 199 N C -1.354 173.506 175.510 -1.083 0.000 1.203 199 N CA -0.484 52.090 53.050 -0.794 0.000 0.838 199 N CB 1.736 39.947 38.487 -0.460 0.000 1.306 199 N HN 0.530 nan 8.380 nan 0.000 0.510 200 Y N -0.278 119.626 120.300 -0.661 0.000 2.609 200 Y HA 0.412 4.950 4.550 -0.020 0.000 0.342 200 Y C -0.048 175.720 175.900 -0.219 0.000 1.058 200 Y CA -0.855 56.982 58.100 -0.437 0.000 1.055 200 Y CB 2.009 40.217 38.460 -0.420 0.000 1.292 200 Y HN 0.167 nan 8.280 nan 0.000 0.476 201 K N 1.346 121.823 120.400 0.128 0.000 2.426 201 K HA 0.722 5.025 4.320 -0.029 0.000 0.254 201 K C -1.979 174.688 176.600 0.112 0.000 0.936 201 K CA -0.593 55.731 56.287 0.063 0.000 0.801 201 K CB 1.622 34.124 32.500 0.003 0.000 1.139 201 K HN 0.496 nan 8.250 nan 0.000 0.424 202 V N 4.589 124.479 119.914 -0.040 0.000 2.384 202 V HA 0.388 4.491 4.120 -0.029 0.000 0.287 202 V C -0.661 175.225 176.094 -0.346 0.000 1.020 202 V CA -0.833 61.346 62.300 -0.202 0.000 0.850 202 V CB 1.678 33.271 31.823 -0.384 0.000 0.987 202 V HN 0.469 nan 8.190 nan 0.000 0.436 203 V N 5.554 125.304 119.914 -0.274 0.000 2.487 203 V HA 0.517 4.619 4.120 -0.029 0.000 0.298 203 V C -0.715 175.254 176.094 -0.210 0.000 1.028 203 V CA -0.595 61.552 62.300 -0.255 0.000 0.860 203 V CB 1.697 33.472 31.823 -0.080 0.000 0.991 203 V HN 0.642 nan 8.190 nan 0.000 0.427 204 F N 2.287 122.235 119.950 -0.003 0.000 2.411 204 F HA 0.456 4.967 4.527 -0.026 0.000 0.350 204 F C 0.998 176.774 175.800 -0.039 0.000 1.114 204 F CA -1.134 56.856 58.000 -0.017 0.000 1.135 204 F CB 0.558 39.534 39.000 -0.041 0.000 1.120 204 F HN 0.593 nan 8.300 nan 0.000 0.495 205 c N 4.055 122.762 118.600 0.178 0.000 3.165 205 c HA -0.127 4.426 4.570 -0.029 0.000 0.279 205 c C -1.666 172.471 174.090 0.079 0.000 1.188 205 c CA -1.586 54.811 56.329 0.113 0.000 2.448 205 c CB -2.667 39.866 42.510 0.039 0.000 1.516 205 c HN 0.538 nan 8.230 nan 0.000 0.491 206 P HA 0.000 nan 4.420 nan 0.000 0.216 206 P CA 0.000 63.136 63.100 0.061 0.000 0.800 206 P CB 0.000 31.739 31.700 0.066 0.000 0.726