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 1pvt_1_A DATA FIRST_RESID 1 DATA SEQUENCE HRETIREIQK VAYWLAIKGL SEANAGNISV RLDERPEGYE VKSVNEYGFD DATA SEQUENCE YDGPEXYLLI TATGSRXREV YEDDSKICLL HVLPGKHYEI LHGNGKPTSE DATA SEQUENCE FPTHLXIHAK FKEXNPEKKA IVHTHPLNLL TLXNLEEFQE LLPKXXKIHP DATA SEQUENCE EVLIFFPQGI SVVEFEKPGS VELGLKTVEK SEGKDAVLWD KHGVVAFGKD DATA SEQUENCE VAEAYDRVEI LEKAAEILLR VLSLGRNPTG 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.321 175.328 -0.012 0.000 0.993 1 H CA 0.000 56.041 56.048 -0.012 0.000 1.023 1 H CB 0.000 29.755 29.762 -0.012 0.000 1.292 2 R N 0.135 120.584 120.500 -0.084 0.000 3.236 2 R HA -0.371 3.970 4.340 0.001 0.000 0.180 2 R C 1.651 177.922 176.300 -0.049 0.000 0.804 2 R CA 2.455 58.517 56.100 -0.064 0.000 0.976 2 R CB -0.810 29.454 30.300 -0.060 0.000 1.206 2 R HN 0.676 nan 8.270 nan 0.000 0.462 3 E N 0.062 120.227 120.200 -0.059 0.000 2.086 3 E HA -0.082 4.269 4.350 0.001 0.000 0.190 3 E C 1.379 177.948 176.600 -0.051 0.000 0.975 3 E CA 1.326 57.702 56.400 -0.039 0.000 0.813 3 E CB 0.102 29.788 29.700 -0.023 0.000 0.768 3 E HN 0.327 nan 8.360 nan 0.000 0.457 4 T N 2.075 116.559 114.554 -0.117 0.000 2.721 4 T HA -0.178 4.173 4.350 0.001 0.000 0.268 4 T C 1.779 176.462 174.700 -0.028 0.000 1.038 4 T CA 1.359 63.396 62.100 -0.106 0.000 1.145 4 T CB -0.141 68.610 68.868 -0.195 0.000 0.858 4 T HN 0.183 nan 8.240 nan 0.000 0.459 5 I N 1.258 121.816 120.570 -0.021 0.000 2.163 5 I HA -0.154 4.017 4.170 0.001 0.000 0.243 5 I C 2.475 178.612 176.117 0.034 0.000 1.085 5 I CA 1.544 62.855 61.300 0.019 0.000 1.347 5 I CB -1.168 36.847 38.000 0.026 0.000 1.044 5 I HN 0.232 nan 8.210 nan 0.000 0.408 6 R N 0.318 120.832 120.500 0.023 0.000 2.105 6 R HA -0.172 4.169 4.340 0.001 0.000 0.239 6 R C 2.247 178.578 176.300 0.052 0.000 1.135 6 R CA 1.214 57.336 56.100 0.037 0.000 0.967 6 R CB -0.281 30.034 30.300 0.024 0.000 0.861 6 R HN 0.437 nan 8.270 nan 0.000 0.442 7 E N 0.472 120.696 120.200 0.040 0.000 2.150 7 E HA -0.164 4.187 4.350 0.001 0.000 0.193 7 E C 1.830 178.471 176.600 0.069 0.000 0.985 7 E CA 0.921 57.352 56.400 0.052 0.000 0.814 7 E CB 0.092 29.816 29.700 0.040 0.000 0.752 7 E HN 0.344 nan 8.360 nan 0.000 0.466 8 I N 0.567 121.178 120.570 0.069 0.000 2.277 8 I HA -0.254 3.916 4.170 0.001 0.000 0.243 8 I C 2.508 178.685 176.117 0.100 0.000 1.094 8 I CA 0.880 62.231 61.300 0.085 0.000 1.393 8 I CB -0.214 37.834 38.000 0.079 0.000 1.078 8 I HN 0.126 nan 8.210 nan 0.000 0.417 9 Q N 0.715 120.577 119.800 0.103 0.000 2.096 9 Q HA -0.287 4.053 4.340 0.001 0.000 0.204 9 Q C 2.205 178.318 176.000 0.189 0.000 0.982 9 Q CA 1.708 57.598 55.803 0.146 0.000 0.850 9 Q CB -0.193 28.619 28.738 0.122 0.000 0.901 9 Q HN 0.381 nan 8.270 nan 0.000 0.422 10 K N 0.499 120.990 120.400 0.151 0.000 2.063 10 K HA -0.160 4.161 4.320 0.001 0.000 0.208 10 K C 1.953 178.679 176.600 0.210 0.000 1.048 10 K CA 1.295 57.695 56.287 0.188 0.000 0.928 10 K CB -0.003 32.593 32.500 0.160 0.000 0.713 10 K HN 0.014 nan 8.250 nan 0.000 0.442 11 V N 1.240 121.209 119.914 0.091 0.000 2.407 11 V HA -0.230 3.891 4.120 0.001 0.000 0.248 11 V C 2.422 178.501 176.094 -0.024 0.000 1.055 11 V CA 1.882 64.143 62.300 -0.064 0.000 1.049 11 V CB -0.600 31.213 31.823 -0.017 0.000 0.662 11 V HN 0.525 nan 8.190 nan 0.000 0.455 12 A N -0.786 122.084 122.820 0.084 0.000 1.908 12 A HA -0.287 4.034 4.320 0.001 0.000 0.218 12 A C 2.148 179.767 177.584 0.058 0.000 1.181 12 A CA 2.215 54.317 52.037 0.108 0.000 0.627 12 A CB -0.769 18.337 19.000 0.178 0.000 0.818 12 A HN 0.643 nan 8.150 nan 0.000 0.445 13 Y N -1.102 119.140 120.300 -0.096 0.000 2.089 13 Y HA -0.252 4.298 4.550 0.001 0.000 0.282 13 Y C 2.142 177.757 175.900 -0.476 0.000 1.139 13 Y CA 1.909 59.728 58.100 -0.470 0.000 1.123 13 Y CB -0.752 37.282 38.460 -0.710 0.000 0.980 13 Y HN 0.423 nan 8.280 nan 0.000 0.493 14 W N -0.402 120.688 121.300 -0.350 0.000 2.350 14 W HA -0.222 4.439 4.660 0.002 0.000 0.289 14 W C 2.223 178.591 176.519 -0.252 0.000 1.215 14 W CA 0.899 58.007 57.345 -0.396 0.000 1.236 14 W CB -0.636 28.559 29.460 -0.440 0.000 1.130 14 W HN 0.148 nan 8.180 nan 0.000 0.541 15 L N 0.350 121.566 121.223 -0.012 0.000 2.017 15 L HA -0.155 4.185 4.340 0.001 0.000 0.208 15 L C 2.435 179.291 176.870 -0.023 0.000 1.073 15 L CA 2.350 57.263 54.840 0.122 0.000 0.745 15 L CB -1.608 40.517 42.059 0.110 0.000 0.894 15 L HN 0.002 nan 8.230 nan 0.000 0.432 16 A N -1.107 121.618 122.820 -0.158 0.000 1.872 16 A HA -0.170 4.151 4.320 0.001 0.000 0.214 16 A C 2.268 179.684 177.584 -0.279 0.000 1.187 16 A CA 1.572 53.498 52.037 -0.184 0.000 0.614 16 A CB -0.770 18.128 19.000 -0.170 0.000 0.826 16 A HN 0.329 nan 8.150 nan 0.000 0.442 17 I N -0.255 119.985 120.570 -0.549 0.000 2.361 17 I HA -0.170 4.001 4.170 0.001 0.000 0.251 17 I C 1.649 177.611 176.117 -0.257 0.000 1.133 17 I CA 1.517 62.487 61.300 -0.550 0.000 1.413 17 I CB -0.043 37.329 38.000 -1.046 0.000 1.073 17 I HN 0.203 nan 8.210 nan 0.000 0.424 18 K N -0.037 120.287 120.400 -0.127 0.000 2.417 18 K HA 0.276 4.597 4.320 0.001 0.000 0.196 18 K C 1.227 177.823 176.600 -0.007 0.000 1.023 18 K CA 0.609 56.901 56.287 0.008 0.000 1.122 18 K CB 0.077 32.669 32.500 0.154 0.000 0.850 18 K HN 0.425 nan 8.250 nan 0.000 0.521 19 G N 1.635 110.408 108.800 -0.045 0.000 2.196 19 G HA2 -0.315 3.646 3.960 0.001 0.000 0.268 19 G HA3 -0.315 3.646 3.960 0.001 0.000 0.268 19 G C 0.824 175.717 174.900 -0.012 0.000 0.975 19 G CA 0.373 45.453 45.100 -0.033 0.000 0.648 19 G HN 0.309 nan 8.290 nan 0.000 0.538 20 L N -0.197 121.032 121.223 0.011 0.000 2.187 20 L HA 0.126 4.466 4.340 0.001 0.000 0.213 20 L C 1.596 178.469 176.870 0.004 0.000 1.100 20 L CA 1.512 56.359 54.840 0.011 0.000 0.765 20 L CB -0.107 41.987 42.059 0.058 0.000 0.904 20 L HN 0.357 nan 8.230 nan 0.000 0.437 21 S N -0.871 114.836 115.700 0.012 0.000 2.538 21 S HA 0.472 4.943 4.470 0.001 0.000 0.288 21 S C -0.779 173.832 174.600 0.018 0.000 1.108 21 S CA -0.694 57.519 58.200 0.022 0.000 0.971 21 S CB 1.452 64.669 63.200 0.028 0.000 1.041 21 S HN 0.108 nan 8.310 nan 0.000 0.483 22 E N 1.793 122.011 120.200 0.030 0.000 2.343 22 E HA 0.690 5.041 4.350 0.001 0.000 0.270 22 E C 0.329 176.941 176.600 0.020 0.000 0.895 22 E CA -0.345 56.062 56.400 0.012 0.000 0.767 22 E CB 1.925 31.621 29.700 -0.007 0.000 1.248 22 E HN 0.951 nan 8.360 nan 0.000 0.440 23 A N 2.486 125.314 122.820 0.013 0.000 5.479 23 A HA -0.343 3.978 4.320 0.001 0.000 0.301 23 A C 0.394 178.001 177.584 0.038 0.000 1.961 23 A CA 1.803 53.851 52.037 0.018 0.000 0.716 23 A CB -1.474 17.530 19.000 0.006 0.000 1.266 23 A HN 0.884 nan 8.150 nan 0.000 0.372 24 N N 0.262 118.991 118.700 0.049 0.000 2.204 24 N HA 0.542 5.283 4.740 0.001 0.000 0.219 24 N C 0.033 175.609 175.510 0.109 0.000 1.151 24 N CA 1.024 54.118 53.050 0.072 0.000 0.867 24 N CB 0.383 38.912 38.487 0.069 0.000 1.043 24 N HN 1.418 nan 8.380 nan 0.000 0.516 25 A N 0.653 123.538 122.820 0.110 0.000 2.906 25 A HA 0.659 4.980 4.320 0.001 0.000 0.289 25 A C 0.585 178.303 177.584 0.222 0.000 1.675 25 A CA 0.103 52.259 52.037 0.198 0.000 1.372 25 A CB -1.033 18.016 19.000 0.081 0.000 1.091 25 A HN 0.490 nan 8.150 nan 0.000 0.579 26 G N 1.705 110.608 108.800 0.172 0.000 2.238 26 G HA2 0.343 4.304 3.960 0.001 0.000 0.276 26 G HA3 0.343 4.304 3.960 0.001 0.000 0.276 26 G C -1.527 173.454 174.900 0.136 0.000 1.744 26 G CA -0.937 44.196 45.100 0.056 0.000 0.912 26 G HN 0.509 nan 8.290 nan 0.000 0.744 27 N N 0.029 118.842 118.700 0.189 0.000 2.455 27 N HA 0.732 5.473 4.740 0.001 0.000 0.278 27 N C -0.895 174.746 175.510 0.219 0.000 1.291 27 N CA -0.601 52.564 53.050 0.192 0.000 0.780 27 N CB 2.598 41.209 38.487 0.207 0.000 1.520 27 N HN 0.484 nan 8.380 nan 0.000 0.486 28 I N 0.374 121.044 120.570 0.168 0.000 2.828 28 I HA 0.424 4.594 4.170 0.001 0.000 0.302 28 I C -0.529 175.702 176.117 0.191 0.000 1.101 28 I CA -0.731 60.696 61.300 0.211 0.000 1.031 28 I CB 2.259 40.356 38.000 0.162 0.000 1.231 28 I HN 0.579 nan 8.210 nan 0.000 0.427 29 S N 3.462 119.346 115.700 0.308 0.000 2.603 29 S HA 0.775 5.245 4.470 0.001 0.000 0.274 29 S C -1.270 173.584 174.600 0.424 0.000 1.168 29 S CA -0.665 57.750 58.200 0.358 0.000 0.963 29 S CB 1.672 65.221 63.200 0.581 0.000 1.078 29 S HN 0.300 nan 8.310 nan 0.000 0.477 30 V N 2.826 122.909 119.914 0.282 0.000 2.656 30 V HA 0.612 4.732 4.120 0.001 0.000 0.307 30 V C 0.063 176.226 176.094 0.116 0.000 1.051 30 V CA -0.882 61.564 62.300 0.244 0.000 0.893 30 V CB 1.852 33.768 31.823 0.155 0.000 0.999 30 V HN 0.997 nan 8.190 nan 0.000 0.426 31 R N 3.493 124.067 120.500 0.124 0.000 2.202 31 R HA 0.507 4.847 4.340 0.001 0.000 0.334 31 R C -1.153 175.215 176.300 0.113 0.000 1.036 31 R CA -0.648 55.455 56.100 0.004 0.000 0.878 31 R CB 0.664 30.983 30.300 0.032 0.000 1.067 31 R HN 0.520 nan 8.270 nan 0.000 0.457 32 L N 5.080 126.380 121.223 0.127 0.000 2.349 32 L HA 0.082 4.423 4.340 0.001 0.000 0.275 32 L C 1.099 178.093 176.870 0.207 0.000 1.115 32 L CA 0.240 55.184 54.840 0.172 0.000 0.820 32 L CB 1.206 43.351 42.059 0.143 0.000 1.135 32 L HN 0.821 nan 8.230 nan 0.000 0.445 33 D N 2.355 122.873 120.400 0.198 0.000 2.107 33 D HA -0.076 4.565 4.640 0.001 0.000 0.204 33 D C 0.691 177.085 176.300 0.158 0.000 0.978 33 D CA 0.760 54.854 54.000 0.157 0.000 0.852 33 D CB 0.086 40.944 40.800 0.097 0.000 1.008 33 D HN 0.626 nan 8.370 nan 0.000 0.458 34 E N 0.643 120.905 120.200 0.103 0.000 4.327 34 E HA 0.235 4.585 4.350 0.001 0.000 0.579 34 E C 0.444 177.074 176.600 0.050 0.000 0.402 34 E CA 0.080 56.523 56.400 0.072 0.000 3.827 34 E CB 0.318 30.025 29.700 0.012 0.000 2.359 34 E HN 0.041 nan 8.360 nan 0.000 0.316 35 R N 0.328 120.763 120.500 -0.108 0.000 2.668 35 R HA 0.343 4.684 4.340 0.001 0.000 0.272 35 R C -2.748 173.306 176.300 -0.409 0.000 1.019 35 R CA -1.964 53.843 56.100 -0.488 0.000 0.894 35 R CB 1.373 31.583 30.300 -0.150 0.000 1.228 35 R HN 0.221 nan 8.270 nan 0.000 0.460 36 P HA -0.053 nan 4.420 nan 0.000 0.262 36 P C 0.269 177.447 177.300 -0.204 0.000 1.199 36 P CA 0.292 63.136 63.100 -0.426 0.000 0.763 36 P CB 0.665 31.989 31.700 -0.627 0.000 0.790 37 E N 3.417 123.555 120.200 -0.102 0.000 2.028 37 E HA -0.104 4.246 4.350 0.001 0.000 0.191 37 E C 1.249 177.845 176.600 -0.007 0.000 0.988 37 E CA 0.947 57.335 56.400 -0.021 0.000 0.799 37 E CB -0.518 29.170 29.700 -0.019 0.000 0.755 37 E HN 0.544 nan 8.360 nan 0.000 0.447 38 G N 0.630 109.394 108.800 -0.061 0.000 3.090 38 G HA2 -0.066 3.895 3.960 0.001 0.000 0.259 38 G HA3 -0.066 3.895 3.960 0.001 0.000 0.259 38 G C -0.804 174.057 174.900 -0.065 0.000 0.797 38 G CA -0.275 44.794 45.100 -0.051 0.000 2.032 38 G HN 0.254 nan 8.290 nan 0.000 0.614 39 Y N 0.873 121.141 120.300 -0.054 0.000 2.650 39 Y HA 0.141 4.691 4.550 0.001 0.000 0.331 39 Y C 0.745 176.632 175.900 -0.021 0.000 1.165 39 Y CA 0.701 58.777 58.100 -0.041 0.000 1.473 39 Y CB 0.557 38.993 38.460 -0.040 0.000 1.224 39 Y HN 0.479 nan 8.280 nan 0.000 0.533 40 E N 3.387 123.624 120.200 0.061 0.000 2.874 40 E HA 0.175 4.526 4.350 0.001 0.000 0.320 40 E C -1.397 175.249 176.600 0.077 0.000 1.141 40 E CA -0.408 56.040 56.400 0.079 0.000 0.774 40 E CB 0.910 30.620 29.700 0.016 0.000 1.542 40 E HN 0.263 nan 8.360 nan 0.000 0.380 41 V N 3.552 123.551 119.914 0.141 0.000 2.425 41 V HA -0.013 4.108 4.120 0.001 0.000 0.276 41 V C 1.267 177.394 176.094 0.055 0.000 1.017 41 V CA 0.442 62.807 62.300 0.107 0.000 1.062 41 V CB 0.795 32.697 31.823 0.132 0.000 0.997 41 V HN 0.529 nan 8.190 nan 0.000 0.476 42 K N 2.507 122.929 120.400 0.037 0.000 2.313 42 K HA 0.223 4.544 4.320 0.001 0.000 0.197 42 K C 0.651 177.248 176.600 -0.004 0.000 1.061 42 K CA 0.495 56.793 56.287 0.019 0.000 0.980 42 K CB 0.837 33.353 32.500 0.027 0.000 0.888 42 K HN 0.643 nan 8.250 nan 0.000 0.502 43 S N -0.564 115.126 115.700 -0.016 0.000 2.570 43 S HA 0.517 4.987 4.470 0.001 0.000 0.270 43 S C -1.744 172.788 174.600 -0.114 0.000 1.149 43 S CA -0.671 57.492 58.200 -0.060 0.000 0.837 43 S CB 1.654 64.818 63.200 -0.060 0.000 1.124 43 S HN -0.169 nan 8.310 nan 0.000 0.465 44 V N 4.294 124.102 119.914 -0.175 0.000 2.604 44 V HA 0.659 4.780 4.120 0.001 0.000 0.305 44 V C -0.532 175.338 176.094 -0.374 0.000 1.043 44 V CA -0.665 61.468 62.300 -0.278 0.000 0.888 44 V CB 1.828 33.497 31.823 -0.257 0.000 0.995 44 V HN 0.907 nan 8.190 nan 0.000 0.429 45 N N 2.743 121.059 118.700 -0.640 0.000 2.525 45 N HA 0.451 5.192 4.740 0.001 0.000 0.270 45 N C -1.318 173.925 175.510 -0.444 0.000 1.321 45 N CA -0.837 51.845 53.050 -0.615 0.000 0.797 45 N CB 2.664 40.634 38.487 -0.862 0.000 1.529 45 N HN 0.610 nan 8.380 nan 0.000 0.491 46 E N 0.472 120.596 120.200 -0.126 0.000 2.146 46 E HA 0.162 4.513 4.350 0.001 0.000 0.282 46 E C 0.097 176.728 176.600 0.052 0.000 0.989 46 E CA -0.328 56.023 56.400 -0.082 0.000 0.799 46 E CB 1.087 30.775 29.700 -0.020 0.000 1.088 46 E HN 0.565 nan 8.360 nan 0.000 0.397 47 Y N 2.267 122.559 120.300 -0.013 0.000 2.283 47 Y HA -0.269 4.282 4.550 0.001 0.000 0.285 47 Y C 2.062 177.784 175.900 -0.298 0.000 1.176 47 Y CA 1.090 59.022 58.100 -0.280 0.000 1.229 47 Y CB 0.064 37.944 38.460 -0.967 0.000 0.975 47 Y HN 0.938 nan 8.280 nan 0.000 0.537 48 G N -0.465 108.347 108.800 0.021 0.000 2.176 48 G HA2 -0.315 3.646 3.960 0.001 0.000 0.253 48 G HA3 -0.315 3.646 3.960 0.001 0.000 0.253 48 G C -0.100 174.935 174.900 0.226 0.000 0.979 48 G CA 0.289 45.475 45.100 0.143 0.000 0.641 48 G HN 0.523 nan 8.290 nan 0.000 0.530 49 F N -1.762 118.256 119.950 0.114 0.000 2.741 49 F HA 0.708 5.236 4.527 0.001 0.000 0.313 49 F C -1.041 174.803 175.800 0.073 0.000 1.153 49 F CA -1.611 56.418 58.000 0.048 0.000 0.931 49 F CB 0.861 39.852 39.000 -0.015 0.000 1.335 49 F HN -0.047 nan 8.300 nan 0.000 0.460 50 D N 1.496 122.048 120.400 0.253 0.000 2.380 50 D HA 0.106 4.747 4.640 0.001 0.000 0.230 50 D C -1.429 174.964 176.300 0.156 0.000 1.154 50 D CA -0.025 54.053 54.000 0.129 0.000 0.859 50 D CB 0.515 41.363 40.800 0.079 0.000 1.045 50 D HN 0.606 nan 8.370 nan 0.000 0.495 51 Y N 3.266 123.471 120.300 -0.159 0.000 2.359 51 Y HA 0.186 4.737 4.550 0.001 0.000 0.334 51 Y C 0.203 176.052 175.900 -0.085 0.000 1.058 51 Y CA -0.355 57.596 58.100 -0.248 0.000 1.244 51 Y CB 1.144 39.070 38.460 -0.889 0.000 1.187 51 Y HN 0.324 nan 8.280 nan 0.000 0.510 52 D N 3.312 123.300 120.400 -0.687 0.000 2.599 52 D HA 0.243 4.883 4.640 0.001 0.000 0.249 52 D C 0.301 176.192 176.300 -0.682 0.000 1.313 52 D CA 0.090 53.768 54.000 -0.537 0.000 0.815 52 D CB -0.153 40.501 40.800 -0.244 0.000 1.077 52 D HN 0.711 nan 8.370 nan 0.000 0.492 53 G N 0.452 108.418 108.800 -1.390 0.000 2.511 53 G HA2 0.517 4.478 3.960 0.001 0.000 0.316 53 G HA3 0.517 4.478 3.960 0.001 0.000 0.316 53 G C -2.382 172.323 174.900 -0.326 0.000 1.210 53 G CA -1.276 43.426 45.100 -0.663 0.000 0.969 53 G HN 0.009 nan 8.290 nan 0.000 0.492 54 P HA 0.054 nan 4.420 nan 0.000 0.273 54 P C 0.190 177.604 177.300 0.190 0.000 1.258 54 P CA -0.190 62.958 63.100 0.079 0.000 0.802 54 P CB 0.596 32.350 31.700 0.090 0.000 1.040 58 L N 2.318 123.615 121.223 0.123 0.000 2.422 58 L HA 0.877 5.217 4.340 0.001 0.000 0.264 58 L C -1.929 174.949 176.870 0.014 0.000 0.984 58 L CA -1.023 53.820 54.840 0.006 0.000 0.819 58 L CB 2.216 44.178 42.059 -0.161 0.000 1.330 58 L HN 0.572 nan 8.230 nan 0.000 0.410 59 L N 4.664 125.901 121.223 0.025 0.000 2.275 59 L HA 0.618 4.958 4.340 0.001 0.000 0.288 59 L C -0.413 176.474 176.870 0.028 0.000 1.046 59 L CA -0.242 54.612 54.840 0.023 0.000 0.805 59 L CB 1.657 43.739 42.059 0.039 0.000 1.193 59 L HN 0.650 nan 8.230 nan 0.000 0.426 60 I N 1.690 122.246 120.570 -0.022 0.000 2.827 60 I HA 0.312 4.483 4.170 0.001 0.000 0.298 60 I C 0.058 176.141 176.117 -0.056 0.000 1.235 60 I CA -0.407 60.871 61.300 -0.037 0.000 1.021 60 I CB 2.543 40.487 38.000 -0.095 0.000 1.259 60 I HN 0.651 nan 8.210 nan 0.000 0.427 61 T N 3.896 118.432 114.554 -0.030 0.000 2.937 61 T HA 0.482 4.833 4.350 0.001 0.000 0.316 61 T C 0.400 175.079 174.700 -0.036 0.000 1.079 61 T CA -0.323 61.768 62.100 -0.015 0.000 1.131 61 T CB 0.918 69.803 68.868 0.028 0.000 1.000 61 T HN 0.703 nan 8.240 nan 0.000 0.549 62 A N 1.923 124.722 122.820 -0.035 0.000 2.249 62 A HA 0.586 4.907 4.320 0.001 0.000 0.281 62 A C 0.858 178.449 177.584 0.012 0.000 1.127 62 A CA -0.522 51.496 52.037 -0.032 0.000 0.833 62 A CB -0.013 18.959 19.000 -0.047 0.000 1.140 62 A HN 1.027 nan 8.150 nan 0.000 0.502 63 T N -1.103 113.467 114.554 0.026 0.000 2.884 63 T HA 0.454 4.805 4.350 0.001 0.000 0.298 63 T C 1.244 175.973 174.700 0.049 0.000 0.998 63 T CA 1.279 63.413 62.100 0.057 0.000 1.124 63 T CB 0.052 68.963 68.868 0.072 0.000 0.931 63 T HN 2.313 nan 8.240 nan 0.000 0.531 64 G N 3.285 112.123 108.800 0.063 0.000 2.179 64 G HA2 -0.280 3.681 3.960 0.001 0.000 0.260 64 G HA3 -0.280 3.681 3.960 0.001 0.000 0.260 64 G C 0.307 175.234 174.900 0.045 0.000 0.977 64 G CA 0.490 45.622 45.100 0.053 0.000 0.641 64 G HN 1.602 nan 8.290 nan 0.000 0.533 65 S N -0.069 115.658 115.700 0.046 0.000 2.549 65 S HA 0.703 5.173 4.470 0.001 0.000 0.283 65 S C 0.535 175.167 174.600 0.053 0.000 1.320 65 S CA 0.093 58.316 58.200 0.038 0.000 1.058 65 S CB 1.608 64.826 63.200 0.031 0.000 0.882 65 S HN 0.666 nan 8.310 nan 0.000 0.498 69 E N 0.928 121.191 120.200 0.103 0.000 2.406 69 E HA 0.029 4.380 4.350 0.001 0.000 0.204 69 E C 1.639 178.177 176.600 -0.103 0.000 0.820 69 E CA 0.807 57.175 56.400 -0.054 0.000 1.136 69 E CB 0.890 30.576 29.700 -0.023 0.000 1.129 69 E HN 0.088 nan 8.360 nan 0.000 0.530 70 V N 1.817 121.734 119.914 0.005 0.000 2.867 70 V HA -0.218 3.903 4.120 0.001 0.000 0.260 70 V C 2.149 178.258 176.094 0.026 0.000 1.099 70 V CA 1.660 63.965 62.300 0.007 0.000 1.122 70 V CB -0.897 30.954 31.823 0.046 0.000 0.708 70 V HN 0.440 nan 8.190 nan 0.000 0.490 71 Y N 0.342 120.667 120.300 0.043 0.000 2.516 71 Y HA 0.263 4.814 4.550 0.001 0.000 0.291 71 Y C 2.059 177.972 175.900 0.022 0.000 1.131 71 Y CA 1.354 59.485 58.100 0.052 0.000 1.281 71 Y CB -0.298 38.230 38.460 0.114 0.000 1.013 71 Y HN 0.369 nan 8.280 nan 0.000 0.554 72 E N -0.250 119.497 120.200 -0.755 0.000 2.206 72 E HA -0.019 4.332 4.350 0.001 0.000 0.195 72 E C -0.241 176.203 176.600 -0.259 0.000 0.935 72 E CA 0.420 56.443 56.400 -0.629 0.000 0.875 72 E CB 0.286 29.521 29.700 -0.774 0.000 0.841 72 E HN 0.278 nan 8.360 nan 0.000 0.477 73 D N 1.187 121.470 120.400 -0.195 0.000 2.460 73 D HA -0.020 4.620 4.640 0.001 0.000 0.232 73 D C 0.068 176.339 176.300 -0.047 0.000 1.079 73 D CA -0.303 53.639 54.000 -0.096 0.000 0.864 73 D CB 0.856 41.603 40.800 -0.088 0.000 1.048 73 D HN -0.022 nan 8.370 nan 0.000 0.523 74 D N 1.650 122.049 120.400 -0.002 0.000 2.378 74 D HA -0.150 4.490 4.640 0.001 0.000 0.227 74 D C 1.077 177.403 176.300 0.043 0.000 1.012 74 D CA 0.312 54.343 54.000 0.052 0.000 0.905 74 D CB -0.072 40.794 40.800 0.110 0.000 0.895 74 D HN 0.254 nan 8.370 nan 0.000 0.532 75 S N -0.030 115.666 115.700 -0.007 0.000 2.522 75 S HA -0.028 4.443 4.470 0.001 0.000 0.227 75 S C 1.450 175.954 174.600 -0.159 0.000 0.986 75 S CA -0.067 58.077 58.200 -0.094 0.000 0.929 75 S CB -0.116 63.069 63.200 -0.025 0.000 0.769 75 S HN 0.020 nan 8.310 nan 0.000 0.529 76 K N 0.975 121.315 120.400 -0.099 0.000 2.458 76 K HA 0.375 4.696 4.320 0.001 0.000 0.194 76 K C -0.066 176.481 176.600 -0.088 0.000 1.024 76 K CA 0.093 56.333 56.287 -0.079 0.000 1.108 76 K CB -0.012 32.464 32.500 -0.040 0.000 0.846 76 K HN 0.521 nan 8.250 nan 0.000 0.518 77 I N 0.762 121.246 120.570 -0.142 0.000 2.433 77 I HA 0.157 4.328 4.170 0.001 0.000 0.292 77 I C -0.393 175.598 176.117 -0.209 0.000 1.001 77 I CA -0.824 60.408 61.300 -0.114 0.000 1.119 77 I CB 1.912 39.893 38.000 -0.031 0.000 1.289 77 I HN -0.135 nan 8.210 nan 0.000 0.438 78 C N 6.349 125.565 119.300 -0.140 0.000 2.319 78 C HA 0.525 4.986 4.460 0.001 0.000 0.335 78 C C -0.030 174.923 174.990 -0.061 0.000 1.274 78 C CA -0.511 58.425 59.018 -0.137 0.000 1.806 78 C CB 0.945 28.601 27.740 -0.140 0.000 2.329 78 C HN 0.498 nan 8.230 nan 0.000 0.524 79 L N 5.517 126.738 121.223 -0.004 0.000 2.282 79 L HA 0.767 5.108 4.340 0.001 0.000 0.288 79 L C -0.844 176.057 176.870 0.052 0.000 1.033 79 L CA 0.215 55.082 54.840 0.044 0.000 0.807 79 L CB 0.310 42.413 42.059 0.073 0.000 1.209 79 L HN 0.622 nan 8.230 nan 0.000 0.423 80 L N 4.167 125.433 121.223 0.071 0.000 2.371 80 L HA 0.488 4.829 4.340 0.001 0.000 0.262 80 L C -1.269 175.730 176.870 0.215 0.000 1.006 80 L CA -1.024 53.876 54.840 0.100 0.000 0.818 80 L CB 1.964 43.981 42.059 -0.069 0.000 1.354 80 L HN 0.584 nan 8.230 nan 0.000 0.415 81 H N 1.047 120.167 119.070 0.084 0.000 2.551 81 H HA 0.484 5.040 4.556 0.001 0.000 0.321 81 H C -1.272 174.046 175.328 -0.016 0.000 1.028 81 H CA -0.516 55.483 56.048 -0.082 0.000 1.215 81 H CB 1.455 31.197 29.762 -0.032 0.000 1.414 81 H HN 0.207 nan 8.280 nan 0.000 0.480 82 V N 8.036 127.772 119.914 -0.297 0.000 2.353 82 V HA 0.199 4.320 4.120 0.001 0.000 0.264 82 V C 0.022 176.012 176.094 -0.173 0.000 1.049 82 V CA -0.415 61.807 62.300 -0.130 0.000 0.896 82 V CB 0.234 31.978 31.823 -0.131 0.000 1.025 82 V HN 0.630 nan 8.190 nan 0.000 0.475 83 L N 7.674 128.911 121.223 0.023 0.000 2.322 83 L HA 0.506 4.846 4.340 0.001 0.000 0.281 83 L C -2.207 174.924 176.870 0.435 0.000 1.014 83 L CA -1.930 52.970 54.840 0.101 0.000 0.815 83 L CB 2.281 44.352 42.059 0.021 0.000 1.247 83 L HN 0.385 nan 8.230 nan 0.000 0.421 84 P HA 0.072 nan 4.420 nan 0.000 0.272 84 P C 0.373 177.862 177.300 0.315 0.000 1.239 84 P CA 0.593 63.878 63.100 0.307 0.000 0.807 84 P CB 0.424 32.154 31.700 0.050 0.000 0.951 85 G N -0.073 108.854 108.800 0.211 0.000 2.466 85 G HA2 -0.203 3.758 3.960 0.001 0.000 0.218 85 G HA3 -0.203 3.758 3.960 0.001 0.000 0.218 85 G C -0.158 174.890 174.900 0.247 0.000 1.237 85 G CA 0.068 45.271 45.100 0.172 0.000 0.954 85 G HN 0.483 nan 8.290 nan 0.000 0.580 86 K N 0.490 120.936 120.400 0.076 0.000 2.387 86 K HA 0.265 4.586 4.320 0.001 0.000 0.203 86 K C 0.007 176.325 176.600 -0.471 0.000 1.030 86 K CA -0.110 56.134 56.287 -0.072 0.000 1.099 86 K CB 0.569 32.899 32.500 -0.284 0.000 0.863 86 K HN 0.502 nan 8.250 nan 0.000 0.529 87 H N 0.012 119.011 119.070 -0.117 0.000 2.572 87 H HA 0.251 4.807 4.556 0.001 0.000 0.359 87 H C -1.143 173.872 175.328 -0.522 0.000 1.134 87 H CA -0.856 54.963 56.048 -0.382 0.000 1.187 87 H CB 1.496 31.138 29.762 -0.200 0.000 1.597 87 H HN -0.005 nan 8.280 nan 0.000 0.524 88 Y N -0.686 119.300 120.300 -0.524 0.000 2.553 88 Y HA 0.519 5.069 4.550 0.001 0.000 0.347 88 Y C -0.812 174.987 175.900 -0.169 0.000 1.019 88 Y CA -1.154 56.708 58.100 -0.397 0.000 1.032 88 Y CB 1.494 39.639 38.460 -0.525 0.000 1.284 88 Y HN 0.550 nan 8.280 nan 0.000 0.466 89 E N 3.415 123.652 120.200 0.062 0.000 2.227 89 E HA 0.600 4.951 4.350 0.001 0.000 0.268 89 E C -1.344 175.335 176.600 0.131 0.000 0.907 89 E CA -0.964 55.441 56.400 0.008 0.000 0.786 89 E CB 2.760 32.505 29.700 0.076 0.000 1.191 89 E HN 0.715 nan 8.360 nan 0.000 0.411 90 I N 3.376 123.977 120.570 0.052 0.000 2.304 90 I HA 0.052 4.223 4.170 0.001 0.000 0.291 90 I C 0.271 176.425 176.117 0.061 0.000 1.018 90 I CA -0.421 60.924 61.300 0.076 0.000 1.260 90 I CB 0.883 38.908 38.000 0.041 0.000 1.390 90 I HN 0.549 nan 8.210 nan 0.000 0.475 91 L N 5.548 126.810 121.223 0.065 0.000 2.200 91 L HA 0.135 4.476 4.340 0.001 0.000 0.200 91 L C 0.552 177.473 176.870 0.086 0.000 1.072 91 L CA 1.214 56.074 54.840 0.033 0.000 0.787 91 L CB -0.521 41.505 42.059 -0.054 0.000 0.957 91 L HN 0.562 nan 8.230 nan 0.000 0.459 92 H N -0.984 118.067 119.070 -0.032 0.000 2.747 92 H HA 0.664 5.220 4.556 0.001 0.000 0.371 92 H C -0.365 174.950 175.328 -0.022 0.000 1.161 92 H CA -0.693 55.336 56.048 -0.032 0.000 1.167 92 H CB 1.665 31.401 29.762 -0.043 0.000 1.732 92 H HN 0.172 nan 8.280 nan 0.000 0.544 93 G N 2.340 110.898 108.800 -0.403 0.000 2.340 93 G HA2 -0.095 3.866 3.960 0.001 0.000 0.527 93 G HA3 -0.095 3.866 3.960 0.001 0.000 0.527 93 G C -0.573 174.236 174.900 -0.152 0.000 1.381 93 G CA -0.365 44.516 45.100 -0.366 0.000 1.001 93 G HN 0.597 nan 8.290 nan 0.000 0.626 94 N N -0.820 117.808 118.700 -0.120 0.000 2.257 94 N HA 0.387 5.128 4.740 0.001 0.000 0.200 94 N C 1.011 176.501 175.510 -0.034 0.000 1.163 94 N CA 1.282 54.300 53.050 -0.054 0.000 0.891 94 N CB 1.118 39.578 38.487 -0.046 0.000 1.067 94 N HN 1.015 nan 8.380 nan 0.000 0.497 95 G N -0.708 108.068 108.800 -0.040 0.000 3.135 95 G HA2 0.472 4.433 3.960 0.001 0.000 0.278 95 G HA3 0.472 4.433 3.960 0.001 0.000 0.278 95 G C -1.028 173.869 174.900 -0.005 0.000 1.302 95 G CA -0.507 44.585 45.100 -0.013 0.000 0.880 95 G HN -0.095 nan 8.290 nan 0.000 0.574 96 K N 0.754 121.167 120.400 0.023 0.000 2.098 96 K HA 0.407 4.728 4.320 0.001 0.000 0.257 96 K C -2.231 174.371 176.600 0.003 0.000 0.999 96 K CA -1.315 55.002 56.287 0.049 0.000 0.924 96 K CB 1.528 34.091 32.500 0.106 0.000 1.028 96 K HN 0.148 nan 8.250 nan 0.000 0.466 97 P HA -0.104 nan 4.420 nan 0.000 0.278 97 P C -0.185 177.124 177.300 0.014 0.000 1.270 97 P CA -0.250 62.773 63.100 -0.128 0.000 0.800 97 P CB 0.239 31.677 31.700 -0.436 0.000 1.142 98 T N -1.069 113.509 114.554 0.040 0.000 2.900 98 T HA 0.030 4.381 4.350 0.001 0.000 0.307 98 T C 1.362 176.184 174.700 0.204 0.000 1.065 98 T CA 0.214 62.384 62.100 0.116 0.000 1.105 98 T CB -0.276 68.659 68.868 0.111 0.000 0.979 98 T HN 0.234 nan 8.240 nan 0.000 0.544 99 S N 2.133 117.952 115.700 0.198 0.000 2.387 99 S HA -0.149 4.322 4.470 0.001 0.000 0.230 99 S C 1.593 176.331 174.600 0.230 0.000 1.035 99 S CA 1.709 60.035 58.200 0.209 0.000 1.014 99 S CB -0.368 62.939 63.200 0.178 0.000 0.836 99 S HN 0.933 nan 8.310 nan 0.000 0.466 100 E N 1.069 121.427 120.200 0.264 0.000 2.463 100 E HA -0.001 4.350 4.350 0.001 0.000 0.191 100 E C 1.345 178.167 176.600 0.370 0.000 1.083 100 E CA -0.102 56.477 56.400 0.298 0.000 0.872 100 E CB -0.433 29.513 29.700 0.409 0.000 0.966 100 E HN 0.507 nan 8.360 nan 0.000 0.491 101 F N 3.246 123.280 119.950 0.141 0.000 2.091 101 F HA -0.058 4.470 4.527 0.001 0.000 0.299 101 F C -1.002 174.898 175.800 0.167 0.000 1.103 101 F CA 0.863 58.917 58.000 0.090 0.000 1.228 101 F CB -1.475 37.536 39.000 0.019 0.000 0.984 101 F HN -0.009 nan 8.300 nan 0.000 0.477 102 P HA -0.166 nan 4.420 nan 0.000 0.215 102 P C 1.816 178.966 177.300 -0.250 0.000 1.157 102 P CA 3.059 65.890 63.100 -0.448 0.000 0.874 102 P CB -0.331 31.164 31.700 -0.342 0.000 0.790 103 T N -1.649 112.846 114.554 -0.098 0.000 2.652 103 T HA -0.216 4.135 4.350 0.001 0.000 0.267 103 T C 1.633 176.333 174.700 0.000 0.000 1.039 103 T CA 1.354 63.407 62.100 -0.077 0.000 1.153 103 T CB -1.251 67.605 68.868 -0.021 0.000 0.863 103 T HN 0.298 nan 8.240 nan 0.000 0.428 104 H N 0.474 119.580 119.070 0.060 0.000 2.353 104 H HA 0.033 4.590 4.556 0.001 0.000 0.298 104 H C 1.535 176.927 175.328 0.106 0.000 1.103 104 H CA 0.558 56.665 56.048 0.098 0.000 1.293 104 H CB -0.487 29.435 29.762 0.266 0.000 1.372 104 H HN 0.248 nan 8.280 nan 0.000 0.501 108 H N 1.660 120.659 119.070 -0.118 0.000 2.293 108 H HA 0.047 4.604 4.556 0.001 0.000 0.300 108 H C 2.226 177.617 175.328 0.105 0.000 1.082 108 H CA 2.117 58.204 56.048 0.064 0.000 1.308 108 H CB -0.254 29.589 29.762 0.134 0.000 1.375 108 H HN 0.403 nan 8.280 nan 0.000 0.495 109 A N 2.084 125.039 122.820 0.225 0.000 1.859 109 A HA -0.226 4.095 4.320 0.001 0.000 0.217 109 A C 2.377 180.043 177.584 0.137 0.000 1.198 109 A CA 2.204 54.358 52.037 0.195 0.000 0.629 109 A CB -0.285 18.836 19.000 0.202 0.000 0.830 109 A HN 0.275 nan 8.150 nan 0.000 0.446 110 K N -0.593 119.843 120.400 0.061 0.000 2.103 110 K HA -0.096 4.225 4.320 0.001 0.000 0.207 110 K C 1.829 178.537 176.600 0.179 0.000 1.048 110 K CA 1.316 57.635 56.287 0.052 0.000 0.930 110 K CB -0.816 31.655 32.500 -0.049 0.000 0.716 110 K HN 0.704 nan 8.250 nan 0.000 0.444 111 F N 1.521 121.462 119.950 -0.015 0.000 2.186 111 F HA -0.177 4.351 4.527 0.002 0.000 0.299 111 F C 2.671 178.490 175.800 0.033 0.000 1.090 111 F CA 0.552 58.540 58.000 -0.020 0.000 1.307 111 F CB -0.003 38.977 39.000 -0.034 0.000 1.019 111 F HN 0.100 nan 8.300 nan 0.000 0.489 112 K N 0.831 121.392 120.400 0.269 0.000 2.063 112 K HA -0.161 4.160 4.320 0.001 0.000 0.208 112 K C 0.592 177.263 176.600 0.118 0.000 1.048 112 K CA 1.030 57.422 56.287 0.175 0.000 0.928 112 K CB -0.032 32.571 32.500 0.172 0.000 0.713 112 K HN 0.289 nan 8.250 nan 0.000 0.442 116 P HA -0.025 nan 4.420 nan 0.000 0.226 116 P C 1.244 178.514 177.300 -0.050 0.000 1.153 116 P CA 0.821 63.908 63.100 -0.022 0.000 0.777 116 P CB 0.679 32.386 31.700 0.012 0.000 0.794 117 E N 0.424 120.566 120.200 -0.095 0.000 2.077 117 E HA -0.095 4.255 4.350 0.001 0.000 0.193 117 E C 0.475 177.011 176.600 -0.107 0.000 0.989 117 E CA 0.953 57.303 56.400 -0.083 0.000 0.800 117 E CB -0.345 29.302 29.700 -0.088 0.000 0.746 117 E HN 0.368 nan 8.360 nan 0.000 0.452 118 K N 1.728 121.972 120.400 -0.260 0.000 2.336 118 K HA 0.011 4.331 4.320 0.001 0.000 0.290 118 K C 1.077 177.627 176.600 -0.083 0.000 1.067 118 K CA 0.139 56.246 56.287 -0.300 0.000 0.962 118 K CB 0.341 32.303 32.500 -0.897 0.000 1.008 118 K HN 0.051 nan 8.250 nan 0.000 0.467 119 K N 0.692 121.152 120.400 0.101 0.000 2.373 119 K HA 0.244 4.565 4.320 0.001 0.000 0.200 119 K C 0.180 176.991 176.600 0.353 0.000 1.054 119 K CA -0.320 56.108 56.287 0.235 0.000 1.065 119 K CB 0.920 33.528 32.500 0.179 0.000 0.886 119 K HN 0.310 nan 8.250 nan 0.000 0.546 120 A N 1.589 124.605 122.820 0.326 0.000 2.365 120 A HA 0.726 5.047 4.320 0.001 0.000 0.318 120 A C -1.043 176.789 177.584 0.414 0.000 1.091 120 A CA -0.881 51.369 52.037 0.355 0.000 0.763 120 A CB 0.833 19.987 19.000 0.257 0.000 1.248 120 A HN 0.274 nan 8.150 nan 0.000 0.442 121 I N 2.142 122.948 120.570 0.393 0.000 2.478 121 I HA 0.391 4.562 4.170 0.001 0.000 0.287 121 I C -1.095 175.194 176.117 0.285 0.000 1.042 121 I CA -0.774 60.745 61.300 0.366 0.000 1.067 121 I CB 2.147 40.325 38.000 0.297 0.000 1.233 121 I HN 0.300 nan 8.210 nan 0.000 0.431 122 V N 5.575 125.587 119.914 0.163 0.000 2.409 122 V HA 0.349 4.470 4.120 0.001 0.000 0.291 122 V C -0.425 175.692 176.094 0.039 0.000 1.020 122 V CA -0.523 61.859 62.300 0.137 0.000 0.848 122 V CB 1.694 33.592 31.823 0.124 0.000 0.990 122 V HN 0.663 nan 8.190 nan 0.000 0.430 123 H N 3.415 122.459 119.070 -0.043 0.000 2.539 123 H HA 0.674 5.230 4.556 0.001 0.000 0.332 123 H C -1.033 174.172 175.328 -0.205 0.000 1.031 123 H CA -0.002 55.910 56.048 -0.226 0.000 1.206 123 H CB 2.046 31.664 29.762 -0.241 0.000 1.446 123 H HN 0.693 nan 8.280 nan 0.000 0.496 124 T N 2.874 116.953 114.554 -0.793 0.000 2.754 124 T HA 0.253 4.603 4.350 0.001 0.000 0.296 124 T C -1.505 172.676 174.700 -0.865 0.000 1.205 124 T CA -0.642 61.032 62.100 -0.711 0.000 1.009 124 T CB 1.075 69.790 68.868 -0.256 0.000 1.368 124 T HN 0.793 nan 8.240 nan 0.000 0.509 125 H N 1.332 120.258 119.070 -0.240 0.000 2.439 125 H HA 0.401 4.958 4.556 0.002 0.000 0.239 125 H C -2.542 172.711 175.328 -0.125 0.000 1.432 125 H CA -1.438 54.508 56.048 -0.170 0.000 1.373 125 H CB 0.428 30.107 29.762 -0.139 0.000 1.463 125 H HN 0.196 nan 8.280 nan 0.000 0.530 126 P HA -0.090 nan 4.420 nan 0.000 0.267 126 P C 1.053 178.323 177.300 -0.051 0.000 1.205 126 P CA -0.274 62.788 63.100 -0.064 0.000 0.765 126 P CB 0.902 32.545 31.700 -0.095 0.000 0.828 127 L N 4.643 125.839 121.223 -0.045 0.000 1.997 127 L HA -0.253 4.088 4.340 0.001 0.000 0.216 127 L C 1.602 178.433 176.870 -0.065 0.000 1.074 127 L CA 2.129 56.938 54.840 -0.050 0.000 0.763 127 L CB -1.121 40.911 42.059 -0.045 0.000 0.890 127 L HN 0.316 nan 8.230 nan 0.000 0.434 128 N N -0.478 118.182 118.700 -0.066 0.000 2.142 128 N HA -0.154 4.587 4.740 0.001 0.000 0.186 128 N C 1.849 177.307 175.510 -0.087 0.000 1.023 128 N CA 1.565 54.572 53.050 -0.072 0.000 0.852 128 N CB -0.284 38.163 38.487 -0.066 0.000 0.998 128 N HN 0.297 nan 8.380 nan 0.000 0.424 129 L N 1.080 122.248 121.223 -0.091 0.000 2.141 129 L HA -0.041 4.300 4.340 0.001 0.000 0.209 129 L C 2.058 178.841 176.870 -0.144 0.000 1.094 129 L CA 0.898 55.674 54.840 -0.107 0.000 0.763 129 L CB -0.699 41.301 42.059 -0.099 0.000 0.908 129 L HN 0.077 nan 8.230 nan 0.000 0.437 130 L N -1.178 119.974 121.223 -0.117 0.000 1.988 130 L HA -0.176 4.165 4.340 0.001 0.000 0.207 130 L C 2.457 179.232 176.870 -0.158 0.000 1.071 130 L CA 2.138 56.902 54.840 -0.126 0.000 0.744 130 L CB -1.175 40.833 42.059 -0.085 0.000 0.893 130 L HN 0.244 nan 8.230 nan 0.000 0.433 131 T N 0.691 115.170 114.554 -0.124 0.000 2.624 131 T HA -0.197 4.154 4.350 0.001 0.000 0.268 131 T C 1.149 175.761 174.700 -0.148 0.000 1.041 131 T CA 1.090 63.121 62.100 -0.116 0.000 1.159 131 T CB -0.532 68.284 68.868 -0.086 0.000 0.863 131 T HN 0.159 nan 8.240 nan 0.000 0.434 135 L N 1.783 122.963 121.223 -0.072 0.000 2.289 135 L HA 0.353 4.694 4.340 0.001 0.000 0.285 135 L C 1.656 178.573 176.870 0.079 0.000 1.049 135 L CA -0.597 54.248 54.840 0.009 0.000 0.804 135 L CB 1.419 43.495 42.059 0.029 0.000 1.195 135 L HN -0.089 nan 8.230 nan 0.000 0.428 136 E N 2.415 122.654 120.200 0.064 0.000 2.035 136 E HA -0.230 4.121 4.350 0.001 0.000 0.204 136 E C 0.792 177.459 176.600 0.113 0.000 1.025 136 E CA 1.703 58.150 56.400 0.080 0.000 0.835 136 E CB -0.042 29.686 29.700 0.048 0.000 0.764 136 E HN 0.742 nan 8.360 nan 0.000 0.457 137 E N 0.994 121.249 120.200 0.091 0.000 2.773 137 E HA -0.035 4.316 4.350 0.001 0.000 0.302 137 E C 0.969 177.653 176.600 0.140 0.000 1.574 137 E CA -0.243 56.207 56.400 0.083 0.000 1.775 137 E CB -0.508 29.222 29.700 0.049 0.000 1.413 137 E HN 0.084 nan 8.360 nan 0.000 0.471 138 F N 1.873 121.824 119.950 0.002 0.000 2.128 138 F HA -0.098 4.430 4.527 0.001 0.000 0.295 138 F C 1.962 177.762 175.800 0.001 0.000 1.100 138 F CA 1.355 59.356 58.000 0.001 0.000 1.260 138 F CB -0.161 38.842 39.000 0.006 0.000 1.009 138 F HN 0.078 nan 8.300 nan 0.000 0.476 139 Q N 0.718 120.286 119.800 -0.387 0.000 2.112 139 Q HA -0.185 4.155 4.340 0.001 0.000 0.206 139 Q C 1.745 177.600 176.000 -0.243 0.000 0.987 139 Q CA 1.586 57.102 55.803 -0.480 0.000 0.858 139 Q CB -0.771 27.801 28.738 -0.277 0.000 0.905 139 Q HN 0.516 nan 8.270 nan 0.000 0.420 140 E N 0.120 120.254 120.200 -0.112 0.000 2.512 140 E HA 0.021 4.372 4.350 0.001 0.000 0.195 140 E C 1.636 178.218 176.600 -0.030 0.000 1.083 140 E CA 0.208 56.573 56.400 -0.057 0.000 0.873 140 E CB 0.139 29.824 29.700 -0.025 0.000 0.897 140 E HN 0.379 nan 8.360 nan 0.000 0.514 141 L N -0.970 120.240 121.223 -0.022 0.000 2.547 141 L HA 0.112 4.453 4.340 0.001 0.000 0.218 141 L C 2.206 179.080 176.870 0.007 0.000 1.048 141 L CA 0.011 54.862 54.840 0.020 0.000 0.859 141 L CB -0.158 41.952 42.059 0.084 0.000 1.128 141 L HN 0.043 nan 8.230 nan 0.000 0.483 142 L N 0.724 121.931 121.223 -0.027 0.000 2.064 142 L HA -0.247 4.093 4.340 0.001 0.000 0.216 142 L C -0.053 176.798 176.870 -0.033 0.000 1.077 142 L CA 1.950 56.768 54.840 -0.037 0.000 0.766 142 L CB -1.570 40.411 42.059 -0.130 0.000 0.890 142 L HN 0.277 nan 8.230 nan 0.000 0.435 143 P HA -0.115 nan 4.420 nan 0.000 0.213 143 P C 0.636 177.935 177.300 -0.003 0.000 1.170 143 P CA 1.085 64.172 63.100 -0.020 0.000 0.898 143 P CB 0.043 31.729 31.700 -0.023 0.000 0.787 148 I N 0.911 121.561 120.570 0.133 0.000 2.546 148 I HA -0.109 4.062 4.170 0.001 0.000 0.255 148 I C 0.506 176.734 176.117 0.184 0.000 1.163 148 I CA 1.076 62.438 61.300 0.103 0.000 1.457 148 I CB -0.198 37.816 38.000 0.023 0.000 1.092 148 I HN 0.345 nan 8.210 nan 0.000 0.434 149 H N -3.680 115.398 119.070 0.014 0.000 3.123 149 H HA 0.228 4.785 4.556 0.002 0.000 0.346 149 H C -2.632 172.720 175.328 0.040 0.000 1.138 149 H CA -1.750 54.309 56.048 0.020 0.000 1.273 149 H CB 0.899 30.665 29.762 0.008 0.000 1.926 149 H HN -0.353 nan 8.280 nan 0.000 0.524 150 P HA -0.332 nan 4.420 nan 0.000 0.221 150 P C 1.453 178.689 177.300 -0.107 0.000 1.160 150 P CA 2.011 65.098 63.100 -0.022 0.000 0.933 150 P CB 0.184 31.889 31.700 0.008 0.000 0.793 151 E N -0.867 119.176 120.200 -0.262 0.000 2.245 151 E HA -0.239 4.112 4.350 0.001 0.000 0.217 151 E C 1.836 178.360 176.600 -0.128 0.000 1.069 151 E CA 1.861 58.093 56.400 -0.280 0.000 0.877 151 E CB -0.856 28.472 29.700 -0.620 0.000 0.757 151 E HN 0.155 nan 8.360 nan 0.000 0.464 152 V N 1.318 121.121 119.914 -0.186 0.000 2.255 152 V HA -0.255 3.866 4.120 0.001 0.000 0.243 152 V C 2.592 178.892 176.094 0.344 0.000 1.038 152 V CA 1.719 64.128 62.300 0.181 0.000 1.008 152 V CB -0.797 31.096 31.823 0.117 0.000 0.645 152 V HN 0.204 nan 8.190 nan 0.000 0.449 153 L N -0.105 121.223 121.223 0.175 0.000 2.010 153 L HA -0.282 4.058 4.340 0.001 0.000 0.219 153 L C 2.478 179.427 176.870 0.131 0.000 1.077 153 L CA 2.035 56.963 54.840 0.147 0.000 0.773 153 L CB -1.075 41.031 42.059 0.079 0.000 0.892 153 L HN 0.232 nan 8.230 nan 0.000 0.436 154 I N -0.698 119.939 120.570 0.111 0.000 2.091 154 I HA -0.314 3.857 4.170 0.001 0.000 0.239 154 I C 2.441 178.511 176.117 -0.078 0.000 1.061 154 I CA 1.721 63.033 61.300 0.020 0.000 1.317 154 I CB -0.413 37.608 38.000 0.036 0.000 1.031 154 I HN 0.065 nan 8.210 nan 0.000 0.401 155 F N -0.122 119.683 119.950 -0.242 0.000 2.502 155 F HA -0.030 4.498 4.527 0.002 0.000 0.298 155 F C 0.639 175.860 175.800 -0.965 0.000 1.111 155 F CA 0.737 58.377 58.000 -0.601 0.000 1.445 155 F CB -0.221 38.324 39.000 -0.759 0.000 1.081 155 F HN -0.087 nan 8.300 nan 0.000 0.558 156 F N -0.897 119.143 119.950 0.151 0.000 2.622 156 F HA 0.361 4.889 4.527 0.002 0.000 0.338 156 F C -2.004 173.830 175.800 0.057 0.000 1.334 156 F CA -2.264 55.790 58.000 0.090 0.000 1.179 156 F CB 0.338 39.383 39.000 0.076 0.000 1.471 156 F HN -0.226 nan 8.300 nan 0.000 0.576 157 P HA -0.176 nan 4.420 nan 0.000 0.215 157 P C 1.497 178.854 177.300 0.096 0.000 1.153 157 P CA 1.510 64.656 63.100 0.076 0.000 0.853 157 P CB 0.358 32.071 31.700 0.021 0.000 0.788 158 Q N -1.429 118.438 119.800 0.112 0.000 2.212 158 Q HA 0.257 4.598 4.340 0.001 0.000 0.199 158 Q C 1.209 177.282 176.000 0.122 0.000 0.950 158 Q CA 1.131 56.996 55.803 0.104 0.000 0.863 158 Q CB -0.402 28.396 28.738 0.101 0.000 0.944 158 Q HN 0.229 nan 8.270 nan 0.000 0.465 159 G N -0.152 108.761 108.800 0.189 0.000 2.428 159 G HA2 -0.132 3.829 3.960 0.001 0.000 0.202 159 G HA3 -0.132 3.829 3.960 0.001 0.000 0.202 159 G C -0.814 174.169 174.900 0.138 0.000 1.247 159 G CA -0.456 44.734 45.100 0.150 0.000 1.020 159 G HN 0.325 nan 8.290 nan 0.000 0.529 160 I N -2.167 118.424 120.570 0.036 0.000 3.108 160 I HA 0.913 5.084 4.170 0.001 0.000 0.312 160 I C 0.122 176.260 176.117 0.034 0.000 1.095 160 I CA -0.617 60.700 61.300 0.028 0.000 1.000 160 I CB 2.314 40.263 38.000 -0.086 0.000 1.229 160 I HN 1.316 nan 8.210 nan 0.000 0.454 161 S N 1.450 117.188 115.700 0.062 0.000 2.549 161 S HA 0.780 5.251 4.470 0.001 0.000 0.280 161 S C -0.744 173.913 174.600 0.095 0.000 1.109 161 S CA -0.696 57.543 58.200 0.064 0.000 0.905 161 S CB 1.868 65.119 63.200 0.084 0.000 1.081 161 S HN 0.538 nan 8.310 nan 0.000 0.477 162 V N 1.433 121.398 119.914 0.085 0.000 2.837 162 V HA 0.673 4.794 4.120 0.001 0.000 0.310 162 V C -0.463 175.728 176.094 0.162 0.000 1.059 162 V CA -0.643 61.749 62.300 0.153 0.000 1.004 162 V CB 1.638 33.537 31.823 0.126 0.000 1.045 162 V HN 0.829 nan 8.190 nan 0.000 0.465 163 V N 1.945 121.996 119.914 0.229 0.000 2.524 163 V HA 0.320 4.441 4.120 0.001 0.000 0.297 163 V C -0.740 175.437 176.094 0.138 0.000 1.035 163 V CA -0.936 61.459 62.300 0.160 0.000 0.867 163 V CB 1.827 33.756 31.823 0.177 0.000 1.004 163 V HN 1.013 nan 8.190 nan 0.000 0.426 164 E N 4.030 124.270 120.200 0.067 0.000 2.463 164 E HA 0.077 4.428 4.350 0.001 0.000 0.248 164 E C -0.558 176.039 176.600 -0.005 0.000 1.106 164 E CA 0.283 56.721 56.400 0.064 0.000 0.946 164 E CB -0.078 29.634 29.700 0.021 0.000 0.971 164 E HN 0.471 nan 8.360 nan 0.000 0.478 165 F N 3.607 123.498 119.950 -0.098 0.000 2.472 165 F HA 0.054 4.582 4.527 0.001 0.000 0.364 165 F C 1.014 176.678 175.800 -0.227 0.000 1.090 165 F CA 0.417 58.253 58.000 -0.273 0.000 1.188 165 F CB 0.552 39.324 39.000 -0.380 0.000 1.105 165 F HN 0.421 nan 8.300 nan 0.000 0.536 166 E N 4.091 124.008 120.200 -0.471 0.000 2.538 166 E HA 0.134 4.484 4.350 0.001 0.000 0.188 166 E C -0.344 176.074 176.600 -0.305 0.000 1.014 166 E CA 0.264 56.508 56.400 -0.260 0.000 1.140 166 E CB 0.123 29.682 29.700 -0.236 0.000 1.262 166 E HN 0.480 nan 8.360 nan 0.000 0.488 167 K N 2.199 122.300 120.400 -0.499 0.000 2.274 167 K HA 0.447 4.768 4.320 0.001 0.000 0.262 167 K C -2.716 173.560 176.600 -0.540 0.000 0.961 167 K CA -1.996 54.066 56.287 -0.374 0.000 0.833 167 K CB 1.827 34.158 32.500 -0.281 0.000 1.102 167 K HN -0.152 nan 8.250 nan 0.000 0.436 168 P HA 0.006 nan 4.420 nan 0.000 0.271 168 P C 0.295 177.539 177.300 -0.093 0.000 1.233 168 P CA 0.448 63.519 63.100 -0.047 0.000 0.764 168 P CB 0.612 32.421 31.700 0.183 0.000 0.825 169 G N 2.655 111.377 108.800 -0.129 0.000 2.356 169 G HA2 -0.218 3.743 3.960 0.001 0.000 0.296 169 G HA3 -0.218 3.743 3.960 0.001 0.000 0.296 169 G C 0.301 175.107 174.900 -0.157 0.000 1.022 169 G CA 0.399 45.459 45.100 -0.067 0.000 0.961 169 G HN 0.676 nan 8.290 nan 0.000 0.510 170 S N -2.046 113.480 115.700 -0.290 0.000 2.690 170 S HA 0.657 5.128 4.470 0.001 0.000 0.291 170 S C 1.315 175.692 174.600 -0.372 0.000 1.138 170 S CA -0.213 57.799 58.200 -0.313 0.000 1.013 170 S CB 2.347 65.356 63.200 -0.319 0.000 1.053 170 S HN 0.536 nan 8.310 nan 0.000 0.539 171 V N 1.289 120.941 119.914 -0.435 0.000 2.407 171 V HA -0.141 3.980 4.120 0.001 0.000 0.248 171 V C 2.800 178.689 176.094 -0.341 0.000 1.055 171 V CA 2.278 64.305 62.300 -0.456 0.000 1.049 171 V CB -1.049 30.439 31.823 -0.558 0.000 0.662 171 V HN 1.055 nan 8.190 nan 0.000 0.455 172 E N -0.054 119.953 120.200 -0.321 0.000 2.049 172 E HA -0.300 4.051 4.350 0.001 0.000 0.198 172 E C 2.266 178.671 176.600 -0.324 0.000 1.007 172 E CA 1.977 58.206 56.400 -0.285 0.000 0.809 172 E CB -0.223 29.313 29.700 -0.274 0.000 0.749 172 E HN 0.407 nan 8.360 nan 0.000 0.450 173 L N 0.918 121.883 121.223 -0.430 0.000 2.021 173 L HA -0.171 4.170 4.340 0.001 0.000 0.215 173 L C 2.263 178.896 176.870 -0.394 0.000 1.074 173 L CA 2.686 57.185 54.840 -0.567 0.000 0.760 173 L CB -1.181 40.391 42.059 -0.812 0.000 0.889 173 L HN 0.260 nan 8.230 nan 0.000 0.433 174 G N -0.694 107.921 108.800 -0.309 0.000 2.453 174 G HA2 -0.247 3.714 3.960 0.001 0.000 0.215 174 G HA3 -0.247 3.714 3.960 0.001 0.000 0.215 174 G C 1.581 176.369 174.900 -0.186 0.000 1.201 174 G CA 1.079 46.053 45.100 -0.210 0.000 0.784 174 G HN 0.456 nan 8.290 nan 0.000 0.545 175 L N 0.252 121.359 121.223 -0.193 0.000 1.978 175 L HA -0.208 4.133 4.340 0.001 0.000 0.218 175 L C 3.003 179.794 176.870 -0.133 0.000 1.075 175 L CA 1.936 56.683 54.840 -0.155 0.000 0.767 175 L CB -0.575 41.390 42.059 -0.156 0.000 0.890 175 L HN 0.200 nan 8.230 nan 0.000 0.434 176 K N -0.378 119.930 120.400 -0.153 0.000 2.015 176 K HA -0.204 4.117 4.320 0.001 0.000 0.216 176 K C 2.086 178.643 176.600 -0.070 0.000 1.052 176 K CA 2.265 58.478 56.287 -0.122 0.000 0.937 176 K CB -0.637 31.759 32.500 -0.173 0.000 0.719 176 K HN 0.321 nan 8.250 nan 0.000 0.446 177 T N 1.500 116.015 114.554 -0.065 0.000 2.653 177 T HA -0.162 4.189 4.350 0.001 0.000 0.268 177 T C 2.060 176.773 174.700 0.022 0.000 1.035 177 T CA 1.772 63.905 62.100 0.056 0.000 1.154 177 T CB -0.392 68.566 68.868 0.149 0.000 0.862 177 T HN -0.014 nan 8.240 nan 0.000 0.441 178 V N 1.639 121.504 119.914 -0.081 0.000 2.332 178 V HA -0.233 3.888 4.120 0.001 0.000 0.248 178 V C 2.443 178.511 176.094 -0.044 0.000 1.055 178 V CA 1.855 64.075 62.300 -0.132 0.000 1.038 178 V CB -0.749 30.970 31.823 -0.174 0.000 0.651 178 V HN 0.608 nan 8.190 nan 0.000 0.450 179 E N 0.300 120.482 120.200 -0.029 0.000 2.051 179 E HA -0.216 4.135 4.350 0.001 0.000 0.192 179 E C 2.242 178.859 176.600 0.029 0.000 0.991 179 E CA 1.230 57.627 56.400 -0.005 0.000 0.799 179 E CB -0.225 29.464 29.700 -0.018 0.000 0.748 179 E HN 0.519 nan 8.360 nan 0.000 0.449 180 K N 0.694 121.122 120.400 0.047 0.000 2.155 180 K HA -0.016 4.305 4.320 0.001 0.000 0.203 180 K C 1.942 178.615 176.600 0.122 0.000 1.052 180 K CA 0.539 56.874 56.287 0.079 0.000 0.948 180 K CB -0.426 32.131 32.500 0.095 0.000 0.728 180 K HN -0.042 nan 8.250 nan 0.000 0.448 181 S N 1.937 117.720 115.700 0.140 0.000 2.906 181 S HA -0.050 4.421 4.470 0.001 0.000 0.234 181 S C 0.084 174.787 174.600 0.171 0.000 0.973 181 S CA -0.282 58.047 58.200 0.214 0.000 1.036 181 S CB -0.474 62.844 63.200 0.197 0.000 0.798 181 S HN 0.148 nan 8.310 nan 0.000 0.498 182 E N 0.966 121.240 120.200 0.123 0.000 2.161 182 E HA 0.350 4.701 4.350 0.001 0.000 0.263 182 E C 1.280 177.952 176.600 0.120 0.000 1.185 182 E CA 0.802 57.264 56.400 0.103 0.000 0.938 182 E CB -0.595 29.146 29.700 0.069 0.000 1.023 182 E HN 0.407 nan 8.360 nan 0.000 0.433 183 G N 4.298 113.177 108.800 0.132 0.000 2.200 183 G HA2 -0.376 3.585 3.960 0.001 0.000 0.268 183 G HA3 -0.376 3.585 3.960 0.001 0.000 0.268 183 G C 0.203 175.185 174.900 0.138 0.000 0.986 183 G CA 0.964 46.127 45.100 0.105 0.000 0.677 183 G HN 0.499 nan 8.290 nan 0.000 0.532 184 K N -0.285 120.239 120.400 0.207 0.000 2.087 184 K HA 0.383 4.704 4.320 0.001 0.000 0.255 184 K C -0.166 176.663 176.600 0.380 0.000 0.988 184 K CA -0.628 55.812 56.287 0.255 0.000 0.915 184 K CB 0.721 33.371 32.500 0.249 0.000 1.043 184 K HN -0.081 nan 8.250 nan 0.000 0.457 185 D N 0.397 121.013 120.400 0.361 0.000 2.424 185 D HA 0.253 4.894 4.640 0.001 0.000 0.220 185 D C -0.889 175.592 176.300 0.302 0.000 1.150 185 D CA 0.193 54.426 54.000 0.388 0.000 0.831 185 D CB 0.651 41.539 40.800 0.147 0.000 0.981 185 D HN 0.547 nan 8.370 nan 0.000 0.500 186 A N -0.410 122.563 122.820 0.254 0.000 2.573 186 A HA 0.497 4.818 4.320 0.001 0.000 0.299 186 A C -1.560 176.038 177.584 0.023 0.000 1.060 186 A CA -0.517 51.507 52.037 -0.022 0.000 0.736 186 A CB 1.140 20.224 19.000 0.138 0.000 1.280 186 A HN -0.092 nan 8.150 nan 0.000 0.401 187 V N 2.686 122.549 119.914 -0.086 0.000 2.588 187 V HA 0.490 4.611 4.120 0.001 0.000 0.304 187 V C -0.623 175.469 176.094 -0.004 0.000 1.042 187 V CA -0.401 61.935 62.300 0.060 0.000 0.877 187 V CB 1.778 33.735 31.823 0.223 0.000 0.996 187 V HN 0.768 nan 8.190 nan 0.000 0.425 188 L N 4.687 125.971 121.223 0.101 0.000 2.255 188 L HA 0.386 4.727 4.340 0.001 0.000 0.289 188 L C -0.820 176.257 176.870 0.345 0.000 1.046 188 L CA -0.294 54.627 54.840 0.134 0.000 0.816 188 L CB 0.804 42.969 42.059 0.176 0.000 1.197 188 L HN 0.595 nan 8.230 nan 0.000 0.427 189 W N 3.632 125.040 121.300 0.179 0.000 2.581 189 W HA 0.056 4.716 4.660 0.001 0.000 0.359 189 W C 0.785 177.465 176.519 0.268 0.000 1.167 189 W CA -1.184 56.323 57.345 0.271 0.000 1.517 189 W CB -0.399 29.304 29.460 0.406 0.000 1.519 189 W HN 0.476 nan 8.180 nan 0.000 0.431 190 D N 3.252 123.930 120.400 0.465 0.000 2.662 190 D HA -0.191 4.450 4.640 0.001 0.000 0.237 190 D C 1.184 177.683 176.300 0.331 0.000 1.154 190 D CA 1.180 55.397 54.000 0.361 0.000 0.861 190 D CB 0.607 41.620 40.800 0.354 0.000 1.146 190 D HN 0.433 nan 8.370 nan 0.000 0.518 191 K N 2.039 122.523 120.400 0.140 0.000 3.583 191 K HA -0.196 4.125 4.320 0.001 0.000 0.287 191 K C -0.261 176.202 176.600 -0.228 0.000 1.269 191 K CA 1.347 57.617 56.287 -0.029 0.000 0.998 191 K CB -1.439 31.068 32.500 0.013 0.000 1.284 191 K HN 0.743 nan 8.250 nan 0.000 0.472 192 H N -0.647 118.426 119.070 0.005 0.000 2.591 192 H HA 0.383 4.940 4.556 0.001 0.000 0.241 192 H C 0.973 176.482 175.328 0.302 0.000 1.292 192 H CA -0.174 55.925 56.048 0.085 0.000 1.022 192 H CB 0.337 29.891 29.762 -0.347 0.000 1.875 192 H HN 0.482 nan 8.280 nan 0.000 0.570 193 G N 0.874 109.811 108.800 0.229 0.000 2.552 193 G HA2 -0.279 3.681 3.960 0.001 0.000 0.265 193 G HA3 -0.279 3.681 3.960 0.001 0.000 0.265 193 G C -0.596 174.253 174.900 -0.084 0.000 1.234 193 G CA 0.061 45.148 45.100 -0.021 0.000 0.944 193 G HN 0.462 nan 8.290 nan 0.000 0.568 194 V N -1.401 118.356 119.914 -0.263 0.000 3.159 194 V HA 0.765 4.885 4.120 0.001 0.000 0.308 194 V C -0.682 175.174 176.094 -0.396 0.000 1.190 194 V CA -0.059 62.061 62.300 -0.301 0.000 1.037 194 V CB 2.185 33.875 31.823 -0.221 0.000 1.060 194 V HN 1.445 nan 8.190 nan 0.000 0.437 195 V N 3.463 123.077 119.914 -0.499 0.000 2.531 195 V HA 0.927 5.048 4.120 0.001 0.000 0.301 195 V C 0.050 175.760 176.094 -0.641 0.000 1.034 195 V CA 0.005 61.985 62.300 -0.533 0.000 0.865 195 V CB 1.271 32.712 31.823 -0.637 0.000 0.995 195 V HN 1.269 nan 8.190 nan 0.000 0.424 196 A N 4.602 127.100 122.820 -0.537 0.000 2.374 196 A HA 0.996 5.316 4.320 0.001 0.000 0.317 196 A C -1.130 176.182 177.584 -0.455 0.000 1.094 196 A CA -0.462 51.248 52.037 -0.545 0.000 0.765 196 A CB 1.188 20.084 19.000 -0.173 0.000 1.268 196 A HN 0.646 nan 8.150 nan 0.000 0.438 197 F N 0.452 120.500 119.950 0.164 0.000 2.594 197 F HA 0.860 5.388 4.527 0.002 0.000 0.335 197 F C 0.884 176.760 175.800 0.126 0.000 1.058 197 F CA -0.319 57.801 58.000 0.200 0.000 0.981 197 F CB 2.623 41.830 39.000 0.346 0.000 1.289 197 F HN 0.917 nan 8.300 nan 0.000 0.490 198 G N 0.227 109.206 108.800 0.299 0.000 2.368 198 G HA2 0.211 4.171 3.960 0.001 0.000 0.293 198 G HA3 0.211 4.171 3.960 0.001 0.000 0.293 198 G C -0.515 174.445 174.900 0.100 0.000 1.467 198 G CA -0.908 44.280 45.100 0.146 0.000 0.804 198 G HN 0.325 nan 8.290 nan 0.000 0.535 199 K N -0.337 120.091 120.400 0.046 0.000 2.160 199 K HA -0.045 4.275 4.320 0.001 0.000 0.206 199 K C 0.642 177.290 176.600 0.080 0.000 1.047 199 K CA 2.123 58.432 56.287 0.036 0.000 0.930 199 K CB -0.242 32.265 32.500 0.011 0.000 0.720 199 K HN 0.823 nan 8.250 nan 0.000 0.450 200 D N -2.994 117.466 120.400 0.100 0.000 2.599 200 D HA 0.016 4.657 4.640 0.001 0.000 0.252 200 D C 0.712 177.096 176.300 0.140 0.000 1.232 200 D CA -0.649 53.422 54.000 0.119 0.000 0.819 200 D CB 1.080 41.938 40.800 0.096 0.000 1.401 200 D HN -0.247 nan 8.370 nan 0.000 0.429 201 V N 1.130 121.133 119.914 0.147 0.000 2.278 201 V HA -0.289 3.832 4.120 0.001 0.000 0.251 201 V C 2.391 178.588 176.094 0.171 0.000 1.062 201 V CA 3.449 65.848 62.300 0.165 0.000 1.038 201 V CB -0.927 30.984 31.823 0.146 0.000 0.646 201 V HN 0.787 nan 8.190 nan 0.000 0.447 202 A N -0.930 121.974 122.820 0.140 0.000 1.948 202 A HA -0.326 3.995 4.320 0.001 0.000 0.220 202 A C 2.239 179.932 177.584 0.181 0.000 1.177 202 A CA 2.304 54.430 52.037 0.149 0.000 0.636 202 A CB -0.653 18.403 19.000 0.094 0.000 0.815 202 A HN 0.786 nan 8.150 nan 0.000 0.449 203 E N -0.352 119.936 120.200 0.147 0.000 2.107 203 E HA -0.025 4.326 4.350 0.001 0.000 0.191 203 E C 2.127 178.819 176.600 0.152 0.000 0.982 203 E CA 0.847 57.332 56.400 0.141 0.000 0.809 203 E CB -0.256 29.499 29.700 0.092 0.000 0.756 203 E HN 0.530 nan 8.360 nan 0.000 0.459 204 A N 0.670 123.586 122.820 0.159 0.000 1.858 204 A HA -0.225 4.096 4.320 0.001 0.000 0.216 204 A C 2.090 179.747 177.584 0.120 0.000 1.190 204 A CA 1.588 53.708 52.037 0.139 0.000 0.617 204 A CB -1.145 17.955 19.000 0.167 0.000 0.827 204 A HN 0.589 nan 8.150 nan 0.000 0.443 205 Y N 1.225 121.560 120.300 0.058 0.000 2.151 205 Y HA -0.275 4.276 4.550 0.001 0.000 0.284 205 Y C 1.813 177.720 175.900 0.012 0.000 1.166 205 Y CA 2.178 60.300 58.100 0.037 0.000 1.163 205 Y CB -0.460 38.030 38.460 0.050 0.000 0.974 205 Y HN 0.392 nan 8.280 nan 0.000 0.511 206 D N -0.485 119.913 120.400 -0.004 0.000 2.182 206 D HA -0.153 4.488 4.640 0.001 0.000 0.201 206 D C 2.164 178.328 176.300 -0.227 0.000 0.986 206 D CA 1.411 55.344 54.000 -0.112 0.000 0.847 206 D CB -0.125 40.744 40.800 0.115 0.000 0.942 206 D HN 0.415 nan 8.370 nan 0.000 0.467 207 R N -0.234 120.220 120.500 -0.076 0.000 2.153 207 R HA 0.025 4.366 4.340 0.001 0.000 0.218 207 R C 2.201 178.507 176.300 0.010 0.000 1.072 207 R CA 0.287 56.408 56.100 0.035 0.000 0.990 207 R CB -0.081 30.323 30.300 0.173 0.000 0.889 207 R HN 0.100 nan 8.270 nan 0.000 0.452 208 V N 1.461 121.289 119.914 -0.143 0.000 2.237 208 V HA -0.249 3.871 4.120 0.001 0.000 0.245 208 V C 2.134 178.078 176.094 -0.250 0.000 1.046 208 V CA 1.786 63.967 62.300 -0.198 0.000 1.007 208 V CB -0.473 31.200 31.823 -0.250 0.000 0.638 208 V HN 0.316 nan 8.190 nan 0.000 0.445 209 E N -0.153 119.798 120.200 -0.414 0.000 2.055 209 E HA -0.289 4.062 4.350 0.001 0.000 0.209 209 E C 2.151 178.626 176.600 -0.208 0.000 1.036 209 E CA 2.272 58.465 56.400 -0.345 0.000 0.849 209 E CB -0.319 29.126 29.700 -0.425 0.000 0.767 209 E HN 0.548 nan 8.360 nan 0.000 0.461 210 I N 0.958 121.394 120.570 -0.225 0.000 2.118 210 I HA -0.335 3.836 4.170 0.001 0.000 0.241 210 I C 2.551 178.642 176.117 -0.044 0.000 1.070 210 I CA 1.080 62.291 61.300 -0.147 0.000 1.327 210 I CB -0.318 37.493 38.000 -0.315 0.000 1.034 210 I HN 0.184 nan 8.210 nan 0.000 0.405 211 L N 0.084 121.264 121.223 -0.071 0.000 2.013 211 L HA -0.249 4.092 4.340 0.001 0.000 0.212 211 L C 2.747 179.557 176.870 -0.099 0.000 1.073 211 L CA 1.357 56.115 54.840 -0.135 0.000 0.753 211 L CB -0.647 41.292 42.059 -0.201 0.000 0.890 211 L HN 0.305 nan 8.230 nan 0.000 0.432 212 E N 0.486 120.623 120.200 -0.106 0.000 2.038 212 E HA -0.268 4.083 4.350 0.001 0.000 0.195 212 E C 2.100 178.653 176.600 -0.078 0.000 1.000 212 E CA 1.430 57.774 56.400 -0.094 0.000 0.803 212 E CB -0.057 29.582 29.700 -0.102 0.000 0.750 212 E HN 0.301 nan 8.360 nan 0.000 0.448 213 K N -0.028 120.332 120.400 -0.068 0.000 2.044 213 K HA -0.160 4.161 4.320 0.001 0.000 0.210 213 K C 2.031 178.559 176.600 -0.119 0.000 1.049 213 K CA 1.555 57.797 56.287 -0.075 0.000 0.927 213 K CB -0.199 32.284 32.500 -0.028 0.000 0.713 213 K HN 0.108 nan 8.250 nan 0.000 0.443 214 A N 0.709 123.497 122.820 -0.053 0.000 1.902 214 A HA -0.128 4.193 4.320 0.001 0.000 0.217 214 A C 2.292 179.830 177.584 -0.077 0.000 1.181 214 A CA 1.940 53.934 52.037 -0.072 0.000 0.623 214 A CB -0.842 18.202 19.000 0.073 0.000 0.818 214 A HN 0.471 nan 8.150 nan 0.000 0.443 215 A N -0.396 122.386 122.820 -0.064 0.000 1.877 215 A HA -0.191 4.130 4.320 0.001 0.000 0.216 215 A C 2.022 179.568 177.584 -0.064 0.000 1.186 215 A CA 1.876 53.880 52.037 -0.056 0.000 0.620 215 A CB -0.588 18.375 19.000 -0.062 0.000 0.822 215 A HN 0.657 nan 8.150 nan 0.000 0.443 216 E N -0.219 119.936 120.200 -0.075 0.000 2.077 216 E HA -0.172 4.178 4.350 0.001 0.000 0.193 216 E C 1.848 178.401 176.600 -0.079 0.000 0.989 216 E CA 1.365 57.722 56.400 -0.072 0.000 0.800 216 E CB -0.230 29.427 29.700 -0.072 0.000 0.746 216 E HN 0.681 nan 8.360 nan 0.000 0.452 217 I N 0.489 120.993 120.570 -0.110 0.000 2.252 217 I HA -0.238 3.933 4.170 0.001 0.000 0.245 217 I C 2.477 178.546 176.117 -0.080 0.000 1.102 217 I CA 0.421 61.651 61.300 -0.117 0.000 1.385 217 I CB -0.253 37.629 38.000 -0.197 0.000 1.064 217 I HN 0.245 nan 8.210 nan 0.000 0.414 218 L N 0.687 121.869 121.223 -0.068 0.000 1.989 218 L HA -0.237 4.104 4.340 0.001 0.000 0.211 218 L C 2.313 179.164 176.870 -0.032 0.000 1.071 218 L CA 1.934 56.751 54.840 -0.039 0.000 0.749 218 L CB -0.577 41.469 42.059 -0.022 0.000 0.890 218 L HN 0.068 nan 8.230 nan 0.000 0.431 219 L N -0.484 120.718 121.223 -0.036 0.000 2.079 219 L HA -0.203 4.138 4.340 0.001 0.000 0.210 219 L C 2.747 179.598 176.870 -0.032 0.000 1.081 219 L CA 1.794 56.615 54.840 -0.032 0.000 0.752 219 L CB -0.770 41.266 42.059 -0.039 0.000 0.896 219 L HN 0.319 nan 8.230 nan 0.000 0.433 220 R N -1.204 119.273 120.500 -0.038 0.000 2.090 220 R HA -0.049 4.292 4.340 0.001 0.000 0.228 220 R C 2.119 178.402 176.300 -0.028 0.000 1.110 220 R CA 1.142 57.222 56.100 -0.034 0.000 0.973 220 R CB -0.566 29.710 30.300 -0.039 0.000 0.869 220 R HN 0.180 nan 8.270 nan 0.000 0.440 221 V N 0.809 120.705 119.914 -0.030 0.000 2.343 221 V HA -0.223 3.898 4.120 0.001 0.000 0.247 221 V C 2.166 178.250 176.094 -0.017 0.000 1.051 221 V CA 1.765 64.051 62.300 -0.023 0.000 1.036 221 V CB -0.421 31.388 31.823 -0.024 0.000 0.654 221 V HN 0.304 nan 8.190 nan 0.000 0.451 222 L N -0.210 121.003 121.223 -0.015 0.000 2.201 222 L HA -0.098 4.243 4.340 0.001 0.000 0.212 222 L C 2.273 179.136 176.870 -0.012 0.000 1.105 222 L CA 1.169 56.003 54.840 -0.010 0.000 0.775 222 L CB -0.599 41.455 42.059 -0.008 0.000 0.913 222 L HN 0.268 nan 8.230 nan 0.000 0.440 223 S N -0.018 115.673 115.700 -0.016 0.000 2.595 223 S HA 0.088 4.559 4.470 0.001 0.000 0.235 223 S C 1.406 175.998 174.600 -0.013 0.000 0.974 223 S CA 0.668 58.859 58.200 -0.016 0.000 0.942 223 S CB -0.037 63.151 63.200 -0.019 0.000 0.766 223 S HN 0.362 nan 8.310 nan 0.000 0.536 224 L N -0.364 120.851 121.223 -0.012 0.000 3.217 224 L HA 0.319 4.660 4.340 0.001 0.000 0.288 224 L C 0.904 177.769 176.870 -0.008 0.000 1.202 224 L CA -0.206 54.628 54.840 -0.010 0.000 1.027 224 L CB 0.068 42.120 42.059 -0.012 0.000 1.427 224 L HN 0.282 nan 8.230 nan 0.000 0.600 225 G N 2.426 111.221 108.800 -0.008 0.000 2.374 225 G HA2 -0.282 3.679 3.960 0.001 0.000 0.289 225 G HA3 -0.282 3.679 3.960 0.001 0.000 0.289 225 G C 0.060 174.957 174.900 -0.005 0.000 1.004 225 G CA 0.037 45.134 45.100 -0.005 0.000 1.292 225 G HN 0.518 nan 8.290 nan 0.000 0.502 226 R N 0.426 120.923 120.500 -0.005 0.000 2.837 226 R HA 0.407 4.748 4.340 0.001 0.000 0.245 226 R C -0.497 175.801 176.300 -0.004 0.000 1.712 226 R CA -0.714 55.384 56.100 -0.004 0.000 1.539 226 R CB 1.036 31.332 30.300 -0.006 0.000 1.490 226 R HN 0.392 nan 8.270 nan 0.000 0.667 227 N N 0.228 118.927 118.700 -0.001 0.000 4.455 227 N HA 0.081 4.822 4.740 0.001 0.000 0.204 227 N C -3.026 172.485 175.510 0.002 0.000 1.182 227 N CA -0.989 52.061 53.050 -0.000 0.000 0.916 227 N CB 1.270 39.757 38.487 -0.001 0.000 1.543 227 N HN -0.010 nan 8.380 nan 0.000 0.536 228 P HA -0.001 nan 4.420 nan 0.000 0.248 228 P C 0.539 177.842 177.300 0.005 0.000 1.254 228 P CA 0.322 63.425 63.100 0.003 0.000 1.252 228 P CB -0.174 31.528 31.700 0.003 0.000 1.465 229 T N -0.151 114.407 114.554 0.006 0.000 2.698 229 T HA 0.032 4.383 4.350 0.001 0.000 0.260 229 T C 1.105 175.810 174.700 0.008 0.000 1.044 229 T CA 0.835 62.941 62.100 0.009 0.000 1.149 229 T CB -0.642 68.232 68.868 0.009 0.000 0.864 229 T HN 0.298 nan 8.240 nan 0.000 0.419 230 G N 0.000 108.803 108.800 0.005 0.000 5.446 230 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 230 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 230 G CA 0.000 45.102 45.100 0.003 0.000 0.502 230 G HN 0.000 nan 8.290 nan 0.000 0.925