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 1xdy_1_H DATA FIRST_RESID 18 DATA SEQUENCE KALEFSKPAA WQNNLPLTPA DKVSGYNNFY EFGLDKADPA ANAGSLKTDP DATA SEQUENCE WTLKISGEVA KPLTLDHDDL TRRFPLEERI YRMRCVEAWS MVVPWIGFPL DATA SEQUENCE HKLLALAEPT SNAKYVAFET IYAPEQMPGQ QDRFIGGGLK YPYVEGLRLD DATA SEQUENCE EAMHPLTLMT VGVYGKALPP QNGAPVRLIV PWKYGFKGIK SIVSIKLTRE DATA SEQUENCE RPPTTWNLAA PDEYGFYANV NPYVDHPRWS QATERFIGSG XXXXXQRQPT DATA SEQUENCE LLFNGYADQV ASLYRGLDL 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 18 K HA 0.000 nan 4.320 nan 0.000 0.191 18 K C 0.000 176.654 176.600 0.091 0.000 0.988 18 K CA 0.000 56.332 56.287 0.075 0.000 0.838 18 K CB 0.000 32.550 32.500 0.083 0.000 1.064 19 A N 1.761 124.638 122.820 0.095 0.000 2.587 19 A HA 0.370 4.690 4.320 -0.000 0.000 0.235 19 A C -0.182 177.482 177.584 0.133 0.000 1.044 19 A CA 0.567 52.680 52.037 0.126 0.000 0.754 19 A CB -0.341 18.723 19.000 0.107 0.000 0.968 19 A HN 0.490 nan 8.150 nan 0.000 0.509 20 L N -0.241 121.102 121.223 0.201 0.000 2.415 20 L HA 0.680 5.020 4.340 -0.000 0.000 0.256 20 L C -0.349 176.675 176.870 0.257 0.000 1.010 20 L CA -0.949 54.007 54.840 0.194 0.000 0.826 20 L CB 1.083 43.249 42.059 0.179 0.000 1.405 20 L HN 0.697 nan 8.230 nan 0.000 0.410 21 E N 1.316 121.600 120.200 0.140 0.000 2.373 21 E HA 0.591 4.941 4.350 -0.000 0.000 0.267 21 E C -1.325 175.388 176.600 0.187 0.000 1.032 21 E CA 0.043 56.457 56.400 0.024 0.000 0.889 21 E CB 0.721 30.425 29.700 0.006 0.000 0.984 21 E HN 0.558 nan 8.360 nan 0.000 0.425 22 F N -1.449 118.533 119.950 0.053 0.000 2.725 22 F HA 0.336 4.863 4.527 -0.000 0.000 0.311 22 F C -0.420 175.415 175.800 0.058 0.000 1.121 22 F CA -1.176 56.861 58.000 0.062 0.000 0.978 22 F CB 0.349 39.384 39.000 0.059 0.000 1.274 22 F HN 0.390 nan 8.300 nan 0.000 0.440 23 S N 0.842 116.709 115.700 0.279 0.000 2.623 23 S HA 0.711 5.181 4.470 -0.000 0.000 0.278 23 S C -0.608 174.164 174.600 0.288 0.000 1.148 23 S CA -0.759 57.555 58.200 0.191 0.000 1.028 23 S CB 1.308 64.600 63.200 0.152 0.000 1.145 23 S HN 0.757 nan 8.310 nan 0.000 0.523 24 K N 0.942 121.460 120.400 0.197 0.000 3.306 24 K HA 0.300 4.620 4.320 -0.000 0.000 0.169 24 K C -3.028 173.654 176.600 0.137 0.000 1.110 24 K CA -1.097 55.304 56.287 0.191 0.000 0.783 24 K CB 1.072 33.671 32.500 0.165 0.000 0.958 24 K HN 0.389 nan 8.250 nan 0.000 0.581 25 P HA -0.128 nan 4.420 nan 0.000 0.257 25 P C 0.740 178.009 177.300 -0.052 0.000 1.162 25 P CA 0.335 63.465 63.100 0.051 0.000 0.762 25 P CB 0.844 32.606 31.700 0.104 0.000 0.753 26 A N 4.793 127.566 122.820 -0.079 0.000 2.042 26 A HA -0.247 4.073 4.320 -0.000 0.000 0.222 26 A C 2.110 179.585 177.584 -0.183 0.000 1.167 26 A CA 2.126 54.109 52.037 -0.090 0.000 0.649 26 A CB -1.240 17.715 19.000 -0.076 0.000 0.809 26 A HN 0.569 nan 8.150 nan 0.000 0.457 27 A N -1.799 120.769 122.820 -0.419 0.000 2.067 27 A HA -0.055 4.265 4.320 -0.000 0.000 0.219 27 A C 1.582 178.802 177.584 -0.607 0.000 1.158 27 A CA 1.004 52.620 52.037 -0.703 0.000 0.661 27 A CB -0.684 17.591 19.000 -1.209 0.000 0.801 27 A HN 0.812 nan 8.150 nan 0.000 0.452 28 W N -1.403 119.954 121.300 0.095 0.000 2.991 28 W HA 0.471 5.131 4.660 -0.000 0.000 0.391 28 W C 0.436 176.990 176.519 0.059 0.000 1.054 28 W CA -0.706 56.698 57.345 0.098 0.000 1.856 28 W CB 0.463 29.941 29.460 0.031 0.000 1.132 28 W HN 0.098 nan 8.180 nan 0.000 0.601 29 Q N 2.305 122.204 119.800 0.165 0.000 2.316 29 Q HA 0.314 4.654 4.340 -0.000 0.000 0.264 29 Q C -0.278 175.773 176.000 0.086 0.000 0.987 29 Q CA -0.173 55.696 55.803 0.109 0.000 0.852 29 Q CB 1.036 29.813 28.738 0.066 0.000 1.287 29 Q HN 0.236 nan 8.270 nan 0.000 0.448 30 N N 0.364 119.113 118.700 0.080 0.000 3.439 30 N HA 0.408 5.148 4.740 -0.000 0.000 0.313 30 N C -1.202 174.333 175.510 0.041 0.000 1.598 30 N CA -0.803 52.284 53.050 0.061 0.000 0.830 30 N CB 0.591 39.129 38.487 0.084 0.000 1.849 30 N HN 0.301 nan 8.380 nan 0.000 0.598 31 N N -0.385 118.331 118.700 0.027 0.000 2.610 31 N HA 0.289 5.029 4.740 -0.000 0.000 0.309 31 N C -1.008 174.503 175.510 0.002 0.000 1.536 31 N CA -0.107 52.952 53.050 0.014 0.000 0.954 31 N CB 0.430 38.921 38.487 0.006 0.000 1.310 31 N HN 0.422 nan 8.380 nan 0.000 0.502 32 L N 1.928 123.157 121.223 0.010 0.000 2.289 32 L HA 0.409 4.749 4.340 -0.000 0.000 0.285 32 L C -1.740 175.131 176.870 0.003 0.000 1.049 32 L CA -1.747 53.085 54.840 -0.013 0.000 0.804 32 L CB 0.981 43.044 42.059 0.006 0.000 1.195 32 L HN -0.074 nan 8.230 nan 0.000 0.428 33 P HA 0.053 nan 4.420 nan 0.000 0.263 33 P C -0.418 176.974 177.300 0.154 0.000 1.195 33 P CA 0.075 63.198 63.100 0.038 0.000 0.762 33 P CB 0.597 32.292 31.700 -0.008 0.000 0.799 34 L N 2.550 123.864 121.223 0.151 0.000 2.475 34 L HA 0.234 4.574 4.340 -0.000 0.000 0.253 34 L C 1.135 178.142 176.870 0.229 0.000 1.198 34 L CA -0.065 54.879 54.840 0.172 0.000 0.814 34 L CB 0.020 42.153 42.059 0.122 0.000 1.134 34 L HN 0.324 nan 8.230 nan 0.000 0.478 35 T N 2.124 116.771 114.554 0.155 0.000 2.749 35 T HA 0.281 4.631 4.350 -0.000 0.000 0.287 35 T C -2.363 172.385 174.700 0.081 0.000 0.970 35 T CA -1.112 61.005 62.100 0.030 0.000 0.980 35 T CB 1.158 69.982 68.868 -0.074 0.000 0.924 35 T HN 0.358 nan 8.240 nan 0.000 0.456 36 P HA 0.003 nan 4.420 nan 0.000 0.261 36 P C 0.680 177.881 177.300 -0.165 0.000 1.173 36 P CA 0.030 63.089 63.100 -0.069 0.000 0.760 36 P CB 0.517 32.161 31.700 -0.092 0.000 0.783 37 A N 4.036 126.562 122.820 -0.491 0.000 2.032 37 A HA -0.246 4.074 4.320 -0.000 0.000 0.221 37 A C 1.661 179.078 177.584 -0.278 0.000 1.165 37 A CA 2.249 53.892 52.037 -0.656 0.000 0.645 37 A CB -1.288 16.975 19.000 -1.229 0.000 0.807 37 A HN 0.657 nan 8.150 nan 0.000 0.453 38 D N -0.908 119.362 120.400 -0.217 0.000 2.269 38 D HA -0.105 4.535 4.640 -0.000 0.000 0.208 38 D C 1.725 177.970 176.300 -0.092 0.000 0.963 38 D CA 1.295 55.215 54.000 -0.133 0.000 0.864 38 D CB -0.088 40.642 40.800 -0.117 0.000 0.936 38 D HN 0.470 nan 8.370 nan 0.000 0.505 39 K N 0.171 120.510 120.400 -0.101 0.000 2.242 39 K HA 0.089 4.409 4.320 -0.000 0.000 0.200 39 K C 1.957 178.539 176.600 -0.030 0.000 1.050 39 K CA 0.197 56.431 56.287 -0.088 0.000 0.981 39 K CB 0.272 32.672 32.500 -0.167 0.000 0.795 39 K HN 0.018 nan 8.250 nan 0.000 0.477 40 V N 1.280 121.181 119.914 -0.022 0.000 2.469 40 V HA -0.174 3.946 4.120 -0.000 0.000 0.251 40 V C 1.086 177.219 176.094 0.065 0.000 1.064 40 V CA 1.698 64.019 62.300 0.035 0.000 1.066 40 V CB -0.082 31.769 31.823 0.046 0.000 0.667 40 V HN 0.169 nan 8.190 nan 0.000 0.461 41 S N -0.718 114.998 115.700 0.027 0.000 2.624 41 S HA 0.469 4.939 4.470 -0.000 0.000 0.246 41 S C 1.001 175.610 174.600 0.015 0.000 1.072 41 S CA 0.401 58.621 58.200 0.033 0.000 1.045 41 S CB 1.011 64.221 63.200 0.016 0.000 0.851 41 S HN 0.601 nan 8.310 nan 0.000 0.480 42 G N 0.096 108.911 108.800 0.025 0.000 3.102 42 G HA2 0.182 4.142 3.960 -0.000 0.000 0.204 42 G HA3 0.182 4.142 3.960 -0.000 0.000 0.204 42 G C -0.387 174.547 174.900 0.056 0.000 1.155 42 G CA -0.129 44.982 45.100 0.018 0.000 0.931 42 G HN 0.452 nan 8.290 nan 0.000 0.691 43 Y N 2.228 122.460 120.300 -0.114 0.000 2.646 43 Y HA 0.565 5.115 4.550 -0.000 0.000 0.334 43 Y C -0.794 175.025 175.900 -0.136 0.000 1.004 43 Y CA -0.962 57.019 58.100 -0.198 0.000 1.301 43 Y CB 0.464 38.718 38.460 -0.344 0.000 1.093 43 Y HN 0.121 nan 8.280 nan 0.000 0.530 44 N N 2.383 120.993 118.700 -0.149 0.000 2.405 44 N HA 0.429 5.169 4.740 -0.000 0.000 0.285 44 N C -1.860 173.701 175.510 0.086 0.000 1.262 44 N CA -1.171 51.899 53.050 0.032 0.000 0.773 44 N CB 1.138 39.704 38.487 0.132 0.000 1.490 44 N HN 0.320 nan 8.380 nan 0.000 0.486 45 N N 0.661 119.505 118.700 0.239 0.000 2.569 45 N HA 0.378 5.118 4.740 -0.000 0.000 0.254 45 N C -1.810 173.927 175.510 0.378 0.000 1.004 45 N CA -0.293 52.968 53.050 0.353 0.000 0.904 45 N CB 0.778 39.458 38.487 0.322 0.000 1.165 45 N HN 0.518 nan 8.380 nan 0.000 0.513 46 F N 2.962 123.129 119.950 0.362 0.000 2.971 46 F HA 0.152 4.679 4.527 -0.000 0.000 0.373 46 F C -0.107 175.982 175.800 0.482 0.000 1.288 46 F CA -0.652 57.559 58.000 0.352 0.000 1.204 46 F CB 0.391 39.594 39.000 0.338 0.000 1.852 46 F HN 0.397 nan 8.300 nan 0.000 0.624 47 Y N 0.974 121.564 120.300 0.484 0.000 2.228 47 Y HA -0.263 4.287 4.550 -0.000 0.000 0.285 47 Y C 1.944 177.943 175.900 0.165 0.000 1.178 47 Y CA 1.555 59.851 58.100 0.327 0.000 1.202 47 Y CB -0.652 38.032 38.460 0.372 0.000 0.974 47 Y HN 0.482 nan 8.280 nan 0.000 0.527 48 E N -1.150 119.217 120.200 0.279 0.000 2.333 48 E HA -0.186 4.163 4.350 -0.000 0.000 0.200 48 E C 0.976 177.115 176.600 -0.770 0.000 1.010 48 E CA 1.286 57.441 56.400 -0.408 0.000 0.841 48 E CB -0.480 28.869 29.700 -0.585 0.000 0.757 48 E HN 0.499 nan 8.360 nan 0.000 0.508 49 F N -1.036 118.808 119.950 -0.175 0.000 2.683 49 F HA 0.419 4.946 4.527 0.000 0.000 0.306 49 F C 0.705 176.439 175.800 -0.110 0.000 1.102 49 F CA 0.139 58.021 58.000 -0.198 0.000 1.244 49 F CB 1.292 40.123 39.000 -0.283 0.000 1.029 49 F HN -0.029 nan 8.300 nan 0.000 0.545 50 G N 0.098 108.910 108.800 0.020 0.000 2.528 50 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.681 50 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.681 50 G C 0.124 174.937 174.900 -0.145 0.000 1.340 50 G CA -0.930 44.133 45.100 -0.063 0.000 0.855 50 G HN 0.075 nan 8.290 nan 0.000 0.649 51 L N 0.196 121.217 121.223 -0.337 0.000 2.056 51 L HA 0.067 4.407 4.340 -0.000 0.000 0.207 51 L C 1.210 177.931 176.870 -0.249 0.000 1.078 51 L CA 0.844 55.363 54.840 -0.534 0.000 0.749 51 L CB -0.395 41.314 42.059 -0.584 0.000 0.901 51 L HN 0.525 nan 8.230 nan 0.000 0.433 52 D N 0.658 120.969 120.400 -0.149 0.000 2.423 52 D HA -0.015 4.625 4.640 -0.000 0.000 0.238 52 D C 1.107 177.349 176.300 -0.097 0.000 1.142 52 D CA -0.000 53.940 54.000 -0.100 0.000 0.884 52 D CB 0.747 41.508 40.800 -0.066 0.000 1.199 52 D HN -0.079 nan 8.370 nan 0.000 0.438 53 K N 1.347 121.641 120.400 -0.176 0.000 2.218 53 K HA -0.147 4.173 4.320 -0.000 0.000 0.205 53 K C 1.464 177.963 176.600 -0.169 0.000 1.046 53 K CA 0.883 56.986 56.287 -0.308 0.000 0.933 53 K CB -0.171 31.906 32.500 -0.705 0.000 0.728 53 K HN 0.463 nan 8.250 nan 0.000 0.454 54 A N 1.081 123.845 122.820 -0.093 0.000 2.095 54 A HA -0.051 4.269 4.320 -0.000 0.000 0.212 54 A C 1.525 179.092 177.584 -0.028 0.000 1.162 54 A CA 0.590 52.599 52.037 -0.045 0.000 0.753 54 A CB 0.024 19.006 19.000 -0.030 0.000 0.840 54 A HN 0.106 nan 8.150 nan 0.000 0.468 55 D N 0.763 121.150 120.400 -0.022 0.000 2.116 55 D HA -0.133 4.507 4.640 -0.000 0.000 0.193 55 D C -0.463 175.843 176.300 0.011 0.000 0.998 55 D CA 1.734 55.734 54.000 0.000 0.000 0.836 55 D CB -1.645 39.160 40.800 0.007 0.000 0.951 55 D HN 0.281 nan 8.370 nan 0.000 0.449 56 P HA -0.131 nan 4.420 nan 0.000 0.214 56 P C 1.322 178.554 177.300 -0.113 0.000 1.163 56 P CA 2.203 65.304 63.100 0.001 0.000 0.889 56 P CB -0.126 31.666 31.700 0.153 0.000 0.790 57 A N -0.288 122.501 122.820 -0.053 0.000 1.978 57 A HA -0.148 4.172 4.320 -0.000 0.000 0.220 57 A C 2.223 179.758 177.584 -0.082 0.000 1.170 57 A CA 2.142 54.140 52.037 -0.065 0.000 0.636 57 A CB -1.569 17.411 19.000 -0.033 0.000 0.810 57 A HN 0.229 nan 8.150 nan 0.000 0.448 58 A N -1.215 121.564 122.820 -0.067 0.000 2.169 58 A HA 0.064 4.384 4.320 -0.000 0.000 0.212 58 A C 1.556 179.098 177.584 -0.070 0.000 1.153 58 A CA 1.124 53.127 52.037 -0.057 0.000 0.756 58 A CB -0.113 18.867 19.000 -0.034 0.000 0.813 58 A HN 0.544 nan 8.150 nan 0.000 0.471 59 N N -1.179 117.452 118.700 -0.114 0.000 2.266 59 N HA 0.110 4.850 4.740 -0.000 0.000 0.217 59 N C 1.523 176.857 175.510 -0.293 0.000 1.211 59 N CA 0.809 53.798 53.050 -0.102 0.000 0.881 59 N CB -0.166 38.346 38.487 0.042 0.000 1.153 59 N HN 0.290 nan 8.380 nan 0.000 0.489 60 A N 1.059 123.480 122.820 -0.664 0.000 2.194 60 A HA -0.030 4.290 4.320 -0.000 0.000 0.220 60 A C 2.149 179.448 177.584 -0.475 0.000 1.162 60 A CA 1.831 53.197 52.037 -1.119 0.000 0.674 60 A CB -1.043 17.420 19.000 -0.894 0.000 0.789 60 A HN 0.317 nan 8.150 nan 0.000 0.470 61 G N -0.001 108.647 108.800 -0.252 0.000 2.443 61 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.219 61 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.219 61 G C 1.608 176.469 174.900 -0.066 0.000 1.131 61 G CA 1.228 46.253 45.100 -0.125 0.000 0.775 61 G HN 0.913 nan 8.290 nan 0.000 0.547 62 S N -0.368 115.307 115.700 -0.041 0.000 2.720 62 S HA 0.264 4.734 4.470 -0.000 0.000 0.222 62 S C 0.645 175.282 174.600 0.062 0.000 0.958 62 S CA -0.239 57.972 58.200 0.019 0.000 0.943 62 S CB -0.004 63.221 63.200 0.041 0.000 0.779 62 S HN 0.128 nan 8.310 nan 0.000 0.526 63 L N 2.180 123.439 121.223 0.060 0.000 2.280 63 L HA 0.499 4.839 4.340 -0.000 0.000 0.287 63 L C -0.609 176.325 176.870 0.108 0.000 1.023 63 L CA -0.214 54.704 54.840 0.131 0.000 0.819 63 L CB 1.321 43.512 42.059 0.219 0.000 1.212 63 L HN 0.124 nan 8.230 nan 0.000 0.420 64 K N 2.965 123.441 120.400 0.128 0.000 2.349 64 K HA 0.154 4.474 4.320 -0.000 0.000 0.288 64 K C 0.891 177.620 176.600 0.214 0.000 1.058 64 K CA 0.097 56.454 56.287 0.117 0.000 0.953 64 K CB 1.056 33.612 32.500 0.093 0.000 0.997 64 K HN 0.709 nan 8.250 nan 0.000 0.477 65 T N -1.718 112.907 114.554 0.119 0.000 3.010 65 T HA -0.025 4.325 4.350 -0.000 0.000 0.257 65 T C 1.044 175.722 174.700 -0.037 0.000 1.020 65 T CA -0.113 62.053 62.100 0.110 0.000 0.938 65 T CB 0.255 69.066 68.868 -0.095 0.000 1.049 65 T HN 0.416 nan 8.240 nan 0.000 0.522 66 D N 2.831 123.147 120.400 -0.139 0.000 2.087 66 D HA 0.047 4.687 4.640 -0.000 0.000 0.201 66 D C -1.728 174.506 176.300 -0.110 0.000 0.980 66 D CA 0.343 54.111 54.000 -0.387 0.000 0.849 66 D CB -0.817 39.860 40.800 -0.205 0.000 1.001 66 D HN 0.260 nan 8.370 nan 0.000 0.452 67 P HA 0.077 nan 4.420 nan 0.000 0.275 67 P C -0.951 176.484 177.300 0.226 0.000 1.276 67 P CA 0.118 63.285 63.100 0.112 0.000 0.782 67 P CB 0.008 31.747 31.700 0.066 0.000 0.851 68 W N 3.402 124.749 121.300 0.078 0.000 2.936 68 W HA 0.427 5.087 4.660 -0.000 0.000 0.338 68 W C -1.286 175.307 176.519 0.124 0.000 1.121 68 W CA -0.483 56.929 57.345 0.112 0.000 1.209 68 W CB 2.542 32.101 29.460 0.165 0.000 1.420 68 W HN 0.038 nan 8.180 nan 0.000 0.516 69 T N 5.606 120.005 114.554 -0.259 0.000 2.949 69 T HA 0.333 4.683 4.350 -0.000 0.000 0.300 69 T C -0.869 173.809 174.700 -0.037 0.000 0.988 69 T CA -0.461 61.603 62.100 -0.059 0.000 0.993 69 T CB 1.031 69.845 68.868 -0.089 0.000 0.984 69 T HN 0.341 nan 8.240 nan 0.000 0.442 70 L N 3.994 125.332 121.223 0.191 0.000 2.277 70 L HA 0.547 4.887 4.340 -0.000 0.000 0.284 70 L C -0.071 176.885 176.870 0.144 0.000 1.028 70 L CA -0.708 54.267 54.840 0.226 0.000 0.835 70 L CB 0.724 42.987 42.059 0.340 0.000 1.215 70 L HN 0.462 nan 8.230 nan 0.000 0.425 71 K N 5.766 126.222 120.400 0.094 0.000 2.211 71 K HA 0.416 4.736 4.320 -0.000 0.000 0.275 71 K C -0.844 175.791 176.600 0.059 0.000 1.024 71 K CA -0.694 55.632 56.287 0.066 0.000 0.887 71 K CB 0.971 33.492 32.500 0.035 0.000 1.084 71 K HN 0.483 nan 8.250 nan 0.000 0.463 72 I N 4.443 125.047 120.570 0.057 0.000 2.307 72 I HA 0.167 4.337 4.170 -0.000 0.000 0.289 72 I C 0.340 176.472 176.117 0.024 0.000 1.021 72 I CA -0.062 61.262 61.300 0.039 0.000 1.224 72 I CB 0.276 38.313 38.000 0.061 0.000 1.376 72 I HN 0.786 nan 8.210 nan 0.000 0.470 73 S N 4.054 119.757 115.700 0.006 0.000 2.973 73 S HA 0.972 5.442 4.470 -0.000 0.000 0.317 73 S C 0.120 174.719 174.600 -0.002 0.000 1.196 73 S CA -0.037 58.166 58.200 0.006 0.000 0.894 73 S CB 1.846 65.049 63.200 0.006 0.000 1.292 73 S HN 1.215 nan 8.310 nan 0.000 0.614 74 G N 0.985 109.786 108.800 0.001 0.000 2.488 74 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.237 74 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.237 74 G C -0.438 174.467 174.900 0.008 0.000 1.209 74 G CA 0.239 45.340 45.100 0.002 0.000 0.929 74 G HN 1.021 nan 8.290 nan 0.000 0.578 75 E N 0.373 120.581 120.200 0.012 0.000 2.614 75 E HA 0.505 4.855 4.350 -0.000 0.000 0.321 75 E C 0.174 176.784 176.600 0.017 0.000 1.354 75 E CA 0.228 56.638 56.400 0.017 0.000 1.469 75 E CB -0.078 29.637 29.700 0.024 0.000 1.197 75 E HN 0.627 nan 8.360 nan 0.000 0.497 76 V N 0.458 120.382 119.914 0.015 0.000 3.074 76 V HA 0.602 4.722 4.120 -0.000 0.000 0.314 76 V C 0.682 176.786 176.094 0.018 0.000 1.117 76 V CA -0.076 62.235 62.300 0.019 0.000 1.014 76 V CB 2.025 33.860 31.823 0.020 0.000 1.057 76 V HN 0.414 nan 8.190 nan 0.000 0.438 77 A N 1.912 124.744 122.820 0.020 0.000 2.140 77 A HA 0.319 4.639 4.320 -0.000 0.000 0.209 77 A C 0.824 178.419 177.584 0.018 0.000 1.181 77 A CA 0.322 52.369 52.037 0.017 0.000 0.824 77 A CB 0.226 19.236 19.000 0.016 0.000 0.879 77 A HN 0.668 nan 8.150 nan 0.000 0.480 78 K N 1.459 121.873 120.400 0.023 0.000 2.954 78 K HA 0.242 4.562 4.320 -0.000 0.000 0.171 78 K C -3.010 173.608 176.600 0.030 0.000 1.079 78 K CA -1.729 54.572 56.287 0.025 0.000 0.908 78 K CB 1.405 33.920 32.500 0.026 0.000 1.142 78 K HN 0.212 nan 8.250 nan 0.000 0.613 79 P HA -0.029 nan 4.420 nan 0.000 0.263 79 P C -0.426 176.895 177.300 0.035 0.000 1.195 79 P CA 0.206 63.324 63.100 0.030 0.000 0.762 79 P CB 0.606 32.320 31.700 0.022 0.000 0.799 80 L N 0.428 121.680 121.223 0.047 0.000 2.277 80 L HA 0.937 5.277 4.340 -0.000 0.000 0.254 80 L C -0.574 176.335 176.870 0.065 0.000 1.044 80 L CA -0.876 53.996 54.840 0.053 0.000 0.842 80 L CB 2.063 44.159 42.059 0.062 0.000 1.422 80 L HN 0.257 nan 8.230 nan 0.000 0.422 81 T N 0.934 115.530 114.554 0.069 0.000 2.991 81 T HA 0.670 5.020 4.350 -0.000 0.000 0.303 81 T C -1.202 173.559 174.700 0.100 0.000 1.015 81 T CA -0.332 61.817 62.100 0.082 0.000 1.007 81 T CB 1.012 69.916 68.868 0.060 0.000 1.034 81 T HN 0.464 nan 8.240 nan 0.000 0.446 82 L N 5.104 126.411 121.223 0.139 0.000 2.325 82 L HA 0.591 4.931 4.340 -0.000 0.000 0.279 82 L C 0.536 177.517 176.870 0.185 0.000 1.054 82 L CA -0.462 54.474 54.840 0.161 0.000 0.804 82 L CB 1.387 43.571 42.059 0.209 0.000 1.200 82 L HN 0.792 nan 8.230 nan 0.000 0.436 83 D N -1.485 119.018 120.400 0.172 0.000 2.529 83 D HA 0.147 4.787 4.640 -0.000 0.000 0.273 83 D C 1.044 177.504 176.300 0.267 0.000 1.197 83 D CA -0.288 53.837 54.000 0.209 0.000 1.070 83 D CB 0.245 41.140 40.800 0.158 0.000 1.134 83 D HN 0.556 nan 8.370 nan 0.000 0.590 84 H N -0.941 118.257 119.070 0.212 0.000 2.352 84 H HA -0.127 4.429 4.556 -0.000 0.000 0.299 84 H C 0.871 176.283 175.328 0.141 0.000 1.097 84 H CA 2.171 58.338 56.048 0.198 0.000 1.311 84 H CB -0.046 29.827 29.762 0.185 0.000 1.377 84 H HN 0.388 nan 8.280 nan 0.000 0.504 85 D N -0.220 120.191 120.400 0.020 0.000 2.224 85 D HA -0.107 4.533 4.640 -0.000 0.000 0.205 85 D C 1.367 177.658 176.300 -0.014 0.000 0.965 85 D CA 0.930 54.902 54.000 -0.047 0.000 0.852 85 D CB -0.038 40.785 40.800 0.039 0.000 0.947 85 D HN 0.495 nan 8.370 nan 0.000 0.494 86 D N 1.027 121.453 120.400 0.043 0.000 2.097 86 D HA -0.097 4.543 4.640 -0.000 0.000 0.195 86 D C 2.424 178.786 176.300 0.104 0.000 0.989 86 D CA 0.335 54.375 54.000 0.067 0.000 0.827 86 D CB -0.412 40.452 40.800 0.106 0.000 0.966 86 D HN 0.221 nan 8.370 nan 0.000 0.456 87 L N 0.308 121.601 121.223 0.117 0.000 2.064 87 L HA -0.212 4.128 4.340 -0.000 0.000 0.216 87 L C 1.946 178.935 176.870 0.199 0.000 1.077 87 L CA 1.866 56.816 54.840 0.183 0.000 0.766 87 L CB -0.995 41.114 42.059 0.082 0.000 0.890 87 L HN 0.190 nan 8.230 nan 0.000 0.435 88 T N -4.486 110.112 114.554 0.073 0.000 3.215 88 T HA 0.312 4.662 4.350 -0.000 0.000 0.271 88 T C 1.188 175.934 174.700 0.077 0.000 1.012 88 T CA -0.440 61.716 62.100 0.092 0.000 0.899 88 T CB 0.472 69.359 68.868 0.033 0.000 1.089 88 T HN 0.270 nan 8.240 nan 0.000 0.552 89 R N -0.784 119.751 120.500 0.059 0.000 2.729 89 R HA 0.341 4.681 4.340 -0.000 0.000 0.215 89 R C 2.011 178.291 176.300 -0.033 0.000 0.970 89 R CA -0.613 55.499 56.100 0.021 0.000 1.196 89 R CB 0.104 30.407 30.300 0.004 0.000 1.670 89 R HN -0.047 nan 8.270 nan 0.000 0.575 90 R N 0.581 121.046 120.500 -0.058 0.000 2.152 90 R HA 0.067 4.407 4.340 -0.000 0.000 0.232 90 R C -0.195 175.758 176.300 -0.579 0.000 1.117 90 R CA 1.307 57.232 56.100 -0.292 0.000 0.981 90 R CB 0.080 30.226 30.300 -0.257 0.000 0.870 90 R HN -0.055 nan 8.270 nan 0.000 0.451 91 F N -0.273 119.529 119.950 -0.246 0.000 2.620 91 F HA 0.405 4.932 4.527 -0.000 0.000 0.320 91 F C -1.996 173.763 175.800 -0.069 0.000 1.069 91 F CA -2.911 54.948 58.000 -0.235 0.000 0.953 91 F CB 1.316 39.982 39.000 -0.556 0.000 1.322 91 F HN -0.161 nan 8.300 nan 0.000 0.479 92 P HA 0.207 nan 4.420 nan 0.000 0.280 92 P C -0.941 176.503 177.300 0.241 0.000 1.300 92 P CA -0.129 63.081 63.100 0.183 0.000 0.785 92 P CB 0.698 32.491 31.700 0.155 0.000 0.874 93 L N 3.842 125.212 121.223 0.244 0.000 2.410 93 L HA 0.164 4.504 4.340 -0.000 0.000 0.273 93 L C 1.176 178.197 176.870 0.253 0.000 1.144 93 L CA 0.766 55.763 54.840 0.261 0.000 0.863 93 L CB -0.304 41.910 42.059 0.259 0.000 1.140 93 L HN 0.381 nan 8.230 nan 0.000 0.463 94 E N 2.148 122.457 120.200 0.183 0.000 2.221 94 E HA 0.421 4.771 4.350 -0.000 0.000 0.268 94 E C -0.879 175.749 176.600 0.046 0.000 0.933 94 E CA -0.875 55.630 56.400 0.174 0.000 0.809 94 E CB 2.149 31.953 29.700 0.174 0.000 1.190 94 E HN 0.469 nan 8.360 nan 0.000 0.406 95 E N 2.305 122.547 120.200 0.070 0.000 2.156 95 E HA 0.264 4.614 4.350 -0.000 0.000 0.279 95 E C -0.964 175.603 176.600 -0.056 0.000 0.965 95 E CA -0.551 55.785 56.400 -0.107 0.000 0.789 95 E CB 0.804 30.442 29.700 -0.103 0.000 1.098 95 E HN 0.352 nan 8.360 nan 0.000 0.397 96 R N 4.464 124.840 120.500 -0.207 0.000 2.575 96 R HA 0.438 4.778 4.340 -0.000 0.000 0.293 96 R C -0.512 175.593 176.300 -0.325 0.000 0.983 96 R CA -0.719 55.196 56.100 -0.308 0.000 0.887 96 R CB 1.588 31.375 30.300 -0.855 0.000 1.184 96 R HN 0.531 nan 8.270 nan 0.000 0.445 97 I N 4.261 124.767 120.570 -0.106 0.000 2.287 97 I HA 0.262 4.432 4.170 -0.000 0.000 0.290 97 I C -0.391 175.862 176.117 0.227 0.000 1.069 97 I CA -0.163 61.121 61.300 -0.027 0.000 1.237 97 I CB 0.171 38.186 38.000 0.025 0.000 1.418 97 I HN 0.432 nan 8.210 nan 0.000 0.481 98 Y N 5.460 125.828 120.300 0.113 0.000 2.567 98 Y HA 0.557 5.107 4.550 -0.000 0.000 0.333 98 Y C 0.377 176.400 175.900 0.205 0.000 1.106 98 Y CA -1.512 56.737 58.100 0.249 0.000 1.157 98 Y CB 1.808 40.448 38.460 0.301 0.000 1.277 98 Y HN 0.440 nan 8.280 nan 0.000 0.490 99 R N 2.320 123.088 120.500 0.446 0.000 2.346 99 R HA 0.411 4.751 4.340 -0.000 0.000 0.311 99 R C -1.119 175.353 176.300 0.286 0.000 0.983 99 R CA -0.744 55.539 56.100 0.305 0.000 0.880 99 R CB 1.583 32.021 30.300 0.231 0.000 1.100 99 R HN 0.542 nan 8.270 nan 0.000 0.453 100 M N 3.693 123.438 119.600 0.241 0.000 2.047 100 M HA 0.211 4.691 4.480 -0.000 0.000 0.342 100 M C -0.910 175.419 176.300 0.049 0.000 1.058 100 M CA -0.990 54.418 55.300 0.179 0.000 0.991 100 M CB 0.949 33.719 32.600 0.283 0.000 1.474 100 M HN 0.639 nan 8.290 nan 0.000 0.419 101 R N 4.418 124.914 120.500 -0.007 0.000 2.287 101 R HA 0.270 4.610 4.340 -0.000 0.000 0.327 101 R C -0.687 175.525 176.300 -0.148 0.000 1.109 101 R CA -0.084 55.985 56.100 -0.053 0.000 1.013 101 R CB -0.339 29.985 30.300 0.041 0.000 1.126 101 R HN 0.789 nan 8.270 nan 0.000 0.503 102 C N 3.458 122.446 119.300 -0.520 0.000 2.689 102 C HA 0.108 4.568 4.460 -0.000 0.000 0.409 102 C C 2.056 176.864 174.990 -0.302 0.000 1.293 102 C CA -0.431 58.226 59.018 -0.602 0.000 2.136 102 C CB 0.320 27.194 27.740 -1.444 0.000 2.719 102 C HN 0.810 nan 8.230 nan 0.000 0.644 103 V N 3.306 123.117 119.914 -0.172 0.000 2.594 103 V HA -0.096 4.024 4.120 -0.000 0.000 0.253 103 V C 2.178 178.280 176.094 0.012 0.000 1.069 103 V CA 2.283 64.431 62.300 -0.252 0.000 1.082 103 V CB -0.668 31.113 31.823 -0.069 0.000 0.680 103 V HN 0.981 nan 8.190 nan 0.000 0.469 104 E N 0.177 120.326 120.200 -0.084 0.000 2.515 104 E HA 0.149 4.499 4.350 -0.000 0.000 0.201 104 E C 1.141 177.579 176.600 -0.271 0.000 1.071 104 E CA 0.538 56.821 56.400 -0.193 0.000 0.880 104 E CB -0.235 29.432 29.700 -0.055 0.000 0.828 104 E HN 0.685 nan 8.360 nan 0.000 0.540 105 A N 0.299 123.029 122.820 -0.150 0.000 3.061 105 A HA -0.137 4.183 4.320 -0.000 0.000 0.244 105 A C -0.091 177.530 177.584 0.061 0.000 1.357 105 A CA 0.943 52.952 52.037 -0.047 0.000 0.889 105 A CB -2.438 16.514 19.000 -0.080 0.000 1.092 105 A HN 0.526 nan 8.150 nan 0.000 0.694 106 W N -0.823 120.493 121.300 0.026 0.000 2.820 106 W HA 0.813 5.473 4.660 -0.000 0.000 0.350 106 W C -0.020 176.547 176.519 0.080 0.000 1.116 106 W CA -0.295 57.074 57.345 0.040 0.000 1.146 106 W CB 1.113 30.606 29.460 0.055 0.000 1.433 106 W HN 1.086 nan 8.180 nan 0.000 0.561 107 S N 1.117 117.051 115.700 0.391 0.000 2.638 107 S HA 0.835 5.305 4.470 -0.000 0.000 0.274 107 S C -0.969 173.784 174.600 0.256 0.000 1.157 107 S CA -0.978 57.378 58.200 0.261 0.000 0.826 107 S CB 2.496 65.842 63.200 0.243 0.000 1.139 107 S HN 0.611 nan 8.310 nan 0.000 0.474 108 M N 0.550 120.294 119.600 0.240 0.000 2.716 108 M HA 0.634 5.114 4.480 -0.000 0.000 0.278 108 M C -1.679 174.791 176.300 0.283 0.000 1.281 108 M CA -0.929 54.444 55.300 0.122 0.000 0.814 108 M CB 2.362 35.033 32.600 0.119 0.000 1.719 108 M HN 0.495 nan 8.290 nan 0.000 0.457 109 V N 1.768 121.826 119.914 0.241 0.000 2.525 109 V HA 0.651 4.771 4.120 -0.000 0.000 0.299 109 V C -1.075 174.990 176.094 -0.048 0.000 1.034 109 V CA -0.628 61.779 62.300 0.177 0.000 0.863 109 V CB 2.089 34.062 31.823 0.250 0.000 0.999 109 V HN 0.613 nan 8.190 nan 0.000 0.423 110 V N 6.635 126.391 119.914 -0.264 0.000 2.789 110 V HA 0.536 4.656 4.120 -0.000 0.000 0.311 110 V C -2.471 173.169 176.094 -0.756 0.000 1.073 110 V CA -1.872 60.025 62.300 -0.671 0.000 0.921 110 V CB 2.886 33.909 31.823 -1.333 0.000 1.009 110 V HN 0.732 nan 8.190 nan 0.000 0.426 111 P HA 0.188 nan 4.420 nan 0.000 0.241 111 P C -0.622 176.380 177.300 -0.497 0.000 1.780 111 P CA -0.335 62.415 63.100 -0.584 0.000 1.111 111 P CB -0.059 31.245 31.700 -0.659 0.000 1.852 112 W N 2.943 124.047 121.300 -0.327 0.000 2.112 112 W HA 0.308 4.968 4.660 0.000 0.000 0.349 112 W C 0.766 177.060 176.519 -0.374 0.000 1.289 112 W CA -0.569 56.584 57.345 -0.320 0.000 1.256 112 W CB 0.571 29.838 29.460 -0.320 0.000 1.148 112 W HN 0.150 nan 8.180 nan 0.000 0.590 113 I N 2.573 123.118 120.570 -0.042 0.000 2.468 113 I HA 0.645 4.814 4.170 -0.000 0.000 0.284 113 I C 0.385 176.416 176.117 -0.143 0.000 1.038 113 I CA -0.266 60.920 61.300 -0.190 0.000 1.083 113 I CB 1.119 38.924 38.000 -0.324 0.000 1.223 113 I HN 0.606 nan 8.210 nan 0.000 0.443 114 G N 5.256 113.966 108.800 -0.150 0.000 2.427 114 G HA2 0.547 4.507 3.960 -0.000 0.000 0.306 114 G HA3 0.547 4.507 3.960 -0.000 0.000 0.306 114 G C -1.796 173.034 174.900 -0.117 0.000 1.280 114 G CA -0.616 44.366 45.100 -0.197 0.000 0.837 114 G HN 0.399 nan 8.290 nan 0.000 0.482 115 F N -0.640 119.222 119.950 -0.147 0.000 2.546 115 F HA 0.851 5.378 4.527 -0.000 0.000 0.320 115 F C -2.458 173.197 175.800 -0.241 0.000 1.076 115 F CA -3.246 54.661 58.000 -0.155 0.000 0.928 115 F CB 1.553 40.458 39.000 -0.157 0.000 1.189 115 F HN 0.348 nan 8.300 nan 0.000 0.465 116 P HA -0.057 nan 4.420 nan 0.000 0.268 116 P C 0.523 177.686 177.300 -0.229 0.000 1.208 116 P CA -0.193 62.719 63.100 -0.313 0.000 0.777 116 P CB 1.366 32.723 31.700 -0.573 0.000 0.875 117 L N 3.260 124.344 121.223 -0.232 0.000 2.156 117 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 117 L C 2.407 179.307 176.870 0.049 0.000 1.095 117 L CA 1.964 56.770 54.840 -0.057 0.000 0.770 117 L CB -1.812 40.250 42.059 0.005 0.000 0.914 117 L HN 0.481 nan 8.230 nan 0.000 0.439 118 H N -1.400 117.720 119.070 0.084 0.000 2.489 118 H HA -0.093 4.463 4.556 -0.000 0.000 0.293 118 H C 1.842 177.228 175.328 0.096 0.000 1.066 118 H CA 1.522 57.620 56.048 0.084 0.000 1.305 118 H CB -0.823 28.983 29.762 0.072 0.000 1.386 118 H HN 0.357 nan 8.280 nan 0.000 0.551 119 K N 0.129 120.829 120.400 0.500 0.000 2.097 119 K HA -0.001 4.319 4.320 -0.000 0.000 0.205 119 K C 2.202 178.979 176.600 0.296 0.000 1.050 119 K CA 1.163 57.687 56.287 0.396 0.000 0.938 119 K CB -0.069 32.632 32.500 0.335 0.000 0.718 119 K HN 0.327 nan 8.250 nan 0.000 0.442 120 L N 1.015 122.289 121.223 0.085 0.000 2.179 120 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 120 L C 1.919 178.891 176.870 0.170 0.000 1.096 120 L CA 0.778 55.684 54.840 0.110 0.000 0.779 120 L CB 0.045 42.091 42.059 -0.021 0.000 0.922 120 L HN 0.155 nan 8.230 nan 0.000 0.443 121 L N -0.275 121.036 121.223 0.147 0.000 2.156 121 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 121 L C 2.782 179.721 176.870 0.115 0.000 1.095 121 L CA 0.892 55.803 54.840 0.118 0.000 0.770 121 L CB -0.693 41.433 42.059 0.112 0.000 0.914 121 L HN 0.330 nan 8.230 nan 0.000 0.439 122 A N 0.108 123.011 122.820 0.139 0.000 1.972 122 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 122 A C 2.233 179.878 177.584 0.102 0.000 1.169 122 A CA 1.141 53.243 52.037 0.108 0.000 0.635 122 A CB -0.519 18.547 19.000 0.110 0.000 0.810 122 A HN 0.345 nan 8.150 nan 0.000 0.446 123 L N -1.048 120.260 121.223 0.140 0.000 2.083 123 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 123 L C 2.859 179.779 176.870 0.084 0.000 1.083 123 L CA 1.220 56.129 54.840 0.116 0.000 0.752 123 L CB -0.473 41.685 42.059 0.166 0.000 0.899 123 L HN 0.466 nan 8.230 nan 0.000 0.433 124 A N -0.984 121.888 122.820 0.088 0.000 2.208 124 A HA -0.037 4.283 4.320 -0.000 0.000 0.209 124 A C 0.623 178.235 177.584 0.048 0.000 1.161 124 A CA -0.092 51.982 52.037 0.063 0.000 0.782 124 A CB -0.200 18.837 19.000 0.061 0.000 0.816 124 A HN 0.497 nan 8.150 nan 0.000 0.477 125 E N 0.059 120.289 120.200 0.050 0.000 2.513 125 E HA -0.138 4.212 4.350 -0.000 0.000 0.156 125 E C -2.359 174.260 176.600 0.031 0.000 1.740 125 E CA 0.258 56.681 56.400 0.038 0.000 0.646 125 E CB -1.336 28.382 29.700 0.029 0.000 1.080 125 E HN 0.540 nan 8.360 nan 0.000 0.345 126 P HA -0.108 nan 4.420 nan 0.000 0.262 126 P C 0.521 177.833 177.300 0.021 0.000 1.182 126 P CA 0.405 63.521 63.100 0.026 0.000 0.761 126 P CB 0.695 32.413 31.700 0.029 0.000 0.795 127 T N -0.609 113.956 114.554 0.019 0.000 2.667 127 T HA 0.053 4.403 4.350 -0.000 0.000 0.305 127 T C 1.578 176.286 174.700 0.014 0.000 1.022 127 T CA 0.171 62.281 62.100 0.015 0.000 0.995 127 T CB -0.257 68.620 68.868 0.015 0.000 1.026 127 T HN 0.409 nan 8.240 nan 0.000 0.527 128 S N 0.221 115.928 115.700 0.011 0.000 2.555 128 S HA -0.056 4.414 4.470 -0.000 0.000 0.230 128 S C 1.387 175.994 174.600 0.012 0.000 0.978 128 S CA 0.206 58.412 58.200 0.009 0.000 0.934 128 S CB -0.554 62.651 63.200 0.007 0.000 0.766 128 S HN 0.724 nan 8.310 nan 0.000 0.533 129 N N 1.878 120.588 118.700 0.016 0.000 2.373 129 N HA 0.240 4.980 4.740 -0.000 0.000 0.181 129 N C 0.418 175.946 175.510 0.031 0.000 1.082 129 N CA 0.547 53.610 53.050 0.022 0.000 0.885 129 N CB 0.022 38.522 38.487 0.022 0.000 0.977 129 N HN 0.537 nan 8.380 nan 0.000 0.462 130 A N 1.187 124.023 122.820 0.027 0.000 2.451 130 A HA 0.156 4.476 4.320 -0.000 0.000 0.266 130 A C 1.001 178.595 177.584 0.017 0.000 1.119 130 A CA 0.223 52.280 52.037 0.034 0.000 0.786 130 A CB 0.411 19.427 19.000 0.027 0.000 1.061 130 A HN 0.106 nan 8.150 nan 0.000 0.503 131 K N 1.073 121.491 120.400 0.030 0.000 2.474 131 K HA 0.189 4.509 4.320 -0.000 0.000 0.204 131 K C -0.976 175.434 176.600 -0.317 0.000 1.220 131 K CA 0.506 56.722 56.287 -0.117 0.000 0.966 131 K CB 0.596 33.036 32.500 -0.100 0.000 1.049 131 K HN 0.769 nan 8.250 nan 0.000 0.554 132 Y N -0.430 119.906 120.300 0.061 0.000 2.609 132 Y HA 0.422 4.972 4.550 -0.000 0.000 0.342 132 Y C -0.530 175.404 175.900 0.056 0.000 1.058 132 Y CA -1.233 56.924 58.100 0.095 0.000 1.055 132 Y CB 1.800 40.313 38.460 0.088 0.000 1.292 132 Y HN -0.423 nan 8.280 nan 0.000 0.476 133 V N 1.421 121.485 119.914 0.250 0.000 2.531 133 V HA 0.840 4.960 4.120 -0.000 0.000 0.301 133 V C -0.578 175.520 176.094 0.007 0.000 1.034 133 V CA -0.931 61.378 62.300 0.016 0.000 0.865 133 V CB 1.327 33.102 31.823 -0.080 0.000 0.995 133 V HN 0.850 nan 8.190 nan 0.000 0.424 134 A N 4.585 127.327 122.820 -0.130 0.000 2.330 134 A HA 0.964 5.284 4.320 -0.000 0.000 0.327 134 A C -1.187 176.298 177.584 -0.166 0.000 1.155 134 A CA -0.302 51.729 52.037 -0.010 0.000 0.803 134 A CB 0.747 19.759 19.000 0.021 0.000 1.208 134 A HN 0.602 nan 8.150 nan 0.000 0.477 135 F N 0.124 120.119 119.950 0.075 0.000 2.561 135 F HA 0.694 5.221 4.527 -0.000 0.000 0.321 135 F C 0.332 176.192 175.800 0.100 0.000 1.065 135 F CA -0.509 57.540 58.000 0.081 0.000 0.934 135 F CB 2.213 41.253 39.000 0.067 0.000 1.215 135 F HN 0.674 nan 8.300 nan 0.000 0.471 136 E N 0.359 120.743 120.200 0.306 0.000 2.308 136 E HA 0.465 4.815 4.350 -0.000 0.000 0.275 136 E C -1.506 175.260 176.600 0.277 0.000 0.890 136 E CA -0.594 55.953 56.400 0.246 0.000 0.754 136 E CB 1.933 31.727 29.700 0.157 0.000 1.207 136 E HN 0.639 nan 8.360 nan 0.000 0.426 137 T N 3.514 118.252 114.554 0.307 0.000 2.922 137 T HA 0.285 4.635 4.350 -0.000 0.000 0.285 137 T C 0.625 175.520 174.700 0.326 0.000 1.005 137 T CA -0.511 61.791 62.100 0.337 0.000 1.061 137 T CB 0.623 69.710 68.868 0.364 0.000 1.007 137 T HN 0.524 nan 8.240 nan 0.000 0.502 138 I N 2.164 122.944 120.570 0.350 0.000 3.003 138 I HA 0.033 4.203 4.170 -0.000 0.000 0.294 138 I C -0.793 175.482 176.117 0.262 0.000 1.237 138 I CA -0.031 61.408 61.300 0.232 0.000 1.417 138 I CB 0.310 38.433 38.000 0.204 0.000 1.340 138 I HN 0.672 nan 8.210 nan 0.000 0.594 139 Y N 6.988 127.323 120.300 0.058 0.000 2.447 139 Y HA 0.621 5.171 4.550 0.000 0.000 0.325 139 Y C -0.509 175.387 175.900 -0.007 0.000 0.976 139 Y CA -0.661 57.463 58.100 0.040 0.000 1.280 139 Y CB 0.980 39.467 38.460 0.044 0.000 1.104 139 Y HN 0.557 nan 8.280 nan 0.000 0.486 140 A N 8.615 131.201 122.820 -0.391 0.000 3.216 140 A HA 0.369 4.689 4.320 -0.000 0.000 0.321 140 A C -2.138 175.179 177.584 -0.444 0.000 1.042 140 A CA -1.321 50.510 52.037 -0.343 0.000 0.838 140 A CB 0.208 19.127 19.000 -0.136 0.000 1.136 140 A HN 0.612 nan 8.150 nan 0.000 0.483 141 P HA -0.243 nan 4.420 nan 0.000 0.218 141 P C 0.708 177.834 177.300 -0.289 0.000 1.146 141 P CA 1.517 64.322 63.100 -0.493 0.000 0.820 141 P CB 0.379 31.804 31.700 -0.459 0.000 0.778 142 E N -0.829 119.239 120.200 -0.219 0.000 2.442 142 E HA -0.034 4.316 4.350 -0.000 0.000 0.195 142 E C 1.951 178.484 176.600 -0.110 0.000 1.030 142 E CA 0.366 56.684 56.400 -0.135 0.000 0.869 142 E CB -0.042 29.602 29.700 -0.094 0.000 0.857 142 E HN 0.459 nan 8.360 nan 0.000 0.505 143 Q N -0.550 119.171 119.800 -0.132 0.000 2.317 143 Q HA 0.244 4.584 4.340 -0.000 0.000 0.220 143 Q C 0.075 176.014 176.000 -0.100 0.000 0.873 143 Q CA 0.176 55.942 55.803 -0.061 0.000 0.936 143 Q CB 0.780 29.513 28.738 -0.008 0.000 1.105 143 Q HN 0.159 nan 8.270 nan 0.000 0.520 144 M N 2.187 121.609 119.600 -0.296 0.000 2.018 144 M HA 0.227 4.707 4.480 -0.000 0.000 0.311 144 M C -1.965 174.071 176.300 -0.440 0.000 0.928 144 M CA -1.980 52.975 55.300 -0.576 0.000 0.911 144 M CB 1.767 33.864 32.600 -0.839 0.000 1.447 144 M HN -0.171 nan 8.290 nan 0.000 0.407 145 P HA -0.178 nan 4.420 nan 0.000 0.217 145 P C 1.184 178.341 177.300 -0.238 0.000 1.148 145 P CA 1.788 64.769 63.100 -0.197 0.000 0.828 145 P CB 0.136 31.776 31.700 -0.100 0.000 0.783 146 G N 0.107 108.701 108.800 -0.343 0.000 2.448 146 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.218 146 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.218 146 G C 1.444 176.065 174.900 -0.466 0.000 1.135 146 G CA 0.136 45.036 45.100 -0.334 0.000 0.784 146 G HN 0.356 nan 8.290 nan 0.000 0.543 147 Q N -0.262 119.168 119.800 -0.617 0.000 2.387 147 Q HA 0.108 4.448 4.340 -0.000 0.000 0.211 147 Q C 1.407 177.256 176.000 -0.251 0.000 0.952 147 Q CA 0.296 55.750 55.803 -0.582 0.000 0.957 147 Q CB 0.183 28.564 28.738 -0.595 0.000 1.002 147 Q HN 0.572 nan 8.270 nan 0.000 0.502 148 Q N -0.686 119.000 119.800 -0.191 0.000 2.126 148 Q HA 0.109 4.449 4.340 -0.000 0.000 0.233 148 Q C -0.476 175.499 176.000 -0.042 0.000 0.788 148 Q CA 0.008 55.755 55.803 -0.094 0.000 0.968 148 Q CB 1.384 30.060 28.738 -0.104 0.000 1.163 148 Q HN 0.116 nan 8.270 nan 0.000 0.471 149 D N 0.375 120.753 120.400 -0.037 0.000 2.686 149 D HA 0.147 4.787 4.640 -0.000 0.000 0.249 149 D C 0.633 176.966 176.300 0.056 0.000 1.260 149 D CA -0.225 53.785 54.000 0.018 0.000 0.910 149 D CB 1.136 41.949 40.800 0.023 0.000 1.323 149 D HN -0.131 nan 8.370 nan 0.000 0.561 150 R N 2.449 123.001 120.500 0.087 0.000 2.140 150 R HA -0.195 4.145 4.340 -0.000 0.000 0.250 150 R C 1.755 178.144 176.300 0.147 0.000 1.150 150 R CA 1.328 57.498 56.100 0.116 0.000 0.966 150 R CB -0.792 29.575 30.300 0.113 0.000 0.869 150 R HN 0.565 nan 8.270 nan 0.000 0.445 151 F N 0.552 120.518 119.950 0.027 0.000 2.317 151 F HA 0.006 4.533 4.527 -0.000 0.000 0.293 151 F C 2.060 177.861 175.800 0.001 0.000 1.085 151 F CA 0.523 58.536 58.000 0.022 0.000 1.390 151 F CB 0.074 39.082 39.000 0.013 0.000 1.077 151 F HN -0.202 nan 8.300 nan 0.000 0.517 152 I N 0.746 121.271 120.570 -0.074 0.000 2.286 152 I HA -0.160 4.010 4.170 -0.000 0.000 0.248 152 I C 2.484 178.474 176.117 -0.211 0.000 1.115 152 I CA 1.605 62.804 61.300 -0.168 0.000 1.392 152 I CB -2.120 35.855 38.000 -0.042 0.000 1.065 152 I HN 0.288 nan 8.210 nan 0.000 0.418 153 G N -0.764 107.980 108.800 -0.093 0.000 3.141 153 G HA2 0.296 4.256 3.960 -0.000 0.000 0.218 153 G HA3 0.296 4.256 3.960 -0.000 0.000 0.218 153 G C 1.354 176.354 174.900 0.167 0.000 1.170 153 G CA 0.448 45.578 45.100 0.051 0.000 0.769 153 G HN 0.546 nan 8.290 nan 0.000 0.546 154 G N -0.757 108.001 108.800 -0.071 0.000 2.184 154 G HA2 0.123 4.083 3.960 -0.000 0.000 0.264 154 G HA3 0.123 4.083 3.960 -0.000 0.000 0.264 154 G C 1.249 176.199 174.900 0.083 0.000 0.975 154 G CA 0.910 46.019 45.100 0.014 0.000 0.642 154 G HN 1.869 nan 8.290 nan 0.000 0.536 155 G N -1.166 107.690 108.800 0.093 0.000 2.160 155 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.251 155 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.251 155 G C 0.409 175.291 174.900 -0.030 0.000 1.008 155 G CA 0.634 45.775 45.100 0.068 0.000 0.724 155 G HN 1.384 nan 8.290 nan 0.000 0.514 156 L N -0.318 120.846 121.223 -0.099 0.000 2.417 156 L HA 0.367 4.707 4.340 -0.000 0.000 0.268 156 L C 1.118 177.731 176.870 -0.428 0.000 1.158 156 L CA -0.545 54.025 54.840 -0.450 0.000 0.819 156 L CB 0.928 42.508 42.059 -0.797 0.000 1.112 156 L HN 0.144 nan 8.230 nan 0.000 0.458 157 K N 2.514 122.661 120.400 -0.421 0.000 2.292 157 K HA 0.206 4.526 4.320 -0.000 0.000 0.290 157 K C -1.153 175.259 176.600 -0.314 0.000 1.083 157 K CA -0.288 55.853 56.287 -0.243 0.000 0.918 157 K CB 0.229 32.614 32.500 -0.192 0.000 1.089 157 K HN 0.287 nan 8.250 nan 0.000 0.473 158 Y N 4.217 124.515 120.300 -0.004 0.000 2.316 158 Y HA 0.247 4.797 4.550 -0.000 0.000 0.324 158 Y C -1.433 174.466 175.900 -0.003 0.000 1.267 158 Y CA -1.914 56.232 58.100 0.076 0.000 1.311 158 Y CB 0.335 38.920 38.460 0.208 0.000 1.267 158 Y HN 0.603 nan 8.280 nan 0.000 0.516 159 P HA -0.005 nan 4.420 nan 0.000 0.274 159 P C -1.126 176.293 177.300 0.198 0.000 1.231 159 P CA -0.337 62.973 63.100 0.349 0.000 0.790 159 P CB 0.637 32.511 31.700 0.289 0.000 0.951 160 Y N 1.864 122.251 120.300 0.145 0.000 2.717 160 Y HA 0.182 4.732 4.550 0.000 0.000 0.330 160 Y C 0.081 176.001 175.900 0.032 0.000 1.217 160 Y CA 0.714 58.816 58.100 0.004 0.000 1.506 160 Y CB 0.337 38.846 38.460 0.081 0.000 1.268 160 Y HN 0.190 nan 8.280 nan 0.000 0.561 161 V N 6.647 126.470 119.914 -0.152 0.000 2.760 161 V HA 0.559 4.679 4.120 -0.000 0.000 0.309 161 V C -1.166 174.922 176.094 -0.009 0.000 1.077 161 V CA -0.447 61.862 62.300 0.016 0.000 0.910 161 V CB 1.948 33.762 31.823 -0.014 0.000 1.008 161 V HN 0.838 nan 8.190 nan 0.000 0.424 162 E N 2.608 122.910 120.200 0.169 0.000 2.416 162 E HA 0.807 5.157 4.350 -0.000 0.000 0.273 162 E C -0.468 176.307 176.600 0.291 0.000 0.935 162 E CA -0.249 56.249 56.400 0.162 0.000 0.784 162 E CB 2.338 32.104 29.700 0.110 0.000 1.301 162 E HN 1.028 nan 8.360 nan 0.000 0.454 163 G N 0.262 109.197 108.800 0.225 0.000 2.672 163 G HA2 0.751 4.711 3.960 -0.000 0.000 0.292 163 G HA3 0.751 4.711 3.960 -0.000 0.000 0.292 163 G C -1.468 173.567 174.900 0.225 0.000 1.375 163 G CA -0.455 44.864 45.100 0.365 0.000 0.890 163 G HN 0.253 nan 8.290 nan 0.000 0.476 164 L N 0.021 121.499 121.223 0.426 0.000 2.472 164 L HA 0.535 4.875 4.340 -0.000 0.000 0.260 164 L C 0.203 177.373 176.870 0.501 0.000 0.963 164 L CA -0.968 54.076 54.840 0.340 0.000 0.829 164 L CB 2.820 45.047 42.059 0.280 0.000 1.348 164 L HN 0.575 nan 8.230 nan 0.000 0.408 165 R N 0.565 121.355 120.500 0.483 0.000 2.643 165 R HA 0.069 4.409 4.340 -0.000 0.000 0.270 165 R C 1.042 177.420 176.300 0.130 0.000 1.061 165 R CA -0.309 55.922 56.100 0.219 0.000 1.107 165 R CB 0.690 31.161 30.300 0.284 0.000 0.999 165 R HN 0.548 nan 8.270 nan 0.000 0.460 166 L N 3.358 124.568 121.223 -0.022 0.000 2.043 166 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 166 L C 1.438 178.354 176.870 0.076 0.000 1.075 166 L CA 2.393 57.254 54.840 0.035 0.000 0.752 166 L CB -0.569 41.478 42.059 -0.019 0.000 0.891 166 L HN 0.882 nan 8.230 nan 0.000 0.432 167 D N -1.579 118.855 120.400 0.056 0.000 2.219 167 D HA -0.210 4.430 4.640 -0.000 0.000 0.205 167 D C 1.733 178.122 176.300 0.148 0.000 0.970 167 D CA 1.443 55.483 54.000 0.067 0.000 0.851 167 D CB -0.548 40.258 40.800 0.009 0.000 0.943 167 D HN 0.557 nan 8.370 nan 0.000 0.488 168 E N 0.341 120.673 120.200 0.220 0.000 2.152 168 E HA -0.010 4.340 4.350 -0.000 0.000 0.192 168 E C 2.149 178.962 176.600 0.354 0.000 0.983 168 E CA 0.960 57.586 56.400 0.376 0.000 0.818 168 E CB -0.115 29.850 29.700 0.441 0.000 0.758 168 E HN 0.429 nan 8.360 nan 0.000 0.467 169 A N 0.940 123.913 122.820 0.254 0.000 1.968 169 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 169 A C 2.041 179.750 177.584 0.208 0.000 1.169 169 A CA 0.881 53.055 52.037 0.228 0.000 0.638 169 A CB -0.074 19.058 19.000 0.219 0.000 0.812 169 A HN 0.096 nan 8.150 nan 0.000 0.446 170 M N -0.355 119.364 119.600 0.198 0.000 2.558 170 M HA 0.049 4.529 4.480 -0.000 0.000 0.255 170 M C 0.696 177.131 176.300 0.224 0.000 1.113 170 M CA 0.341 55.759 55.300 0.198 0.000 1.097 170 M CB -1.054 31.621 32.600 0.125 0.000 1.426 170 M HN 0.460 nan 8.290 nan 0.000 0.488 171 H N 3.563 122.714 119.070 0.135 0.000 3.001 171 H HA 0.003 4.559 4.556 -0.000 0.000 0.334 171 H C -1.534 173.860 175.328 0.111 0.000 1.034 171 H CA -0.529 55.569 56.048 0.082 0.000 1.420 171 H CB 0.998 30.758 29.762 -0.003 0.000 1.405 171 H HN 0.014 nan 8.280 nan 0.000 0.593 172 P HA -0.184 nan 4.420 nan 0.000 0.220 172 P C 1.616 179.004 177.300 0.146 0.000 1.144 172 P CA 0.628 63.843 63.100 0.191 0.000 0.800 172 P CB 0.449 32.274 31.700 0.208 0.000 0.772 173 L N -0.041 121.406 121.223 0.373 0.000 2.044 173 L HA 0.021 4.361 4.340 -0.000 0.000 0.205 173 L C 1.616 178.470 176.870 -0.027 0.000 1.075 173 L CA 1.436 56.282 54.840 0.010 0.000 0.747 173 L CB -1.785 40.184 42.059 -0.151 0.000 0.903 173 L HN 0.029 nan 8.230 nan 0.000 0.435 174 T N 1.539 116.162 114.554 0.114 0.000 2.831 174 T HA 0.272 4.622 4.350 -0.000 0.000 0.291 174 T C -0.356 174.251 174.700 -0.155 0.000 0.981 174 T CA -0.243 61.827 62.100 -0.051 0.000 1.174 174 T CB -0.494 68.380 68.868 0.009 0.000 0.929 174 T HN 0.240 nan 8.240 nan 0.000 0.532 175 L N 3.745 124.820 121.223 -0.246 0.000 2.388 175 L HA 0.666 5.006 4.340 -0.000 0.000 0.264 175 L C -0.490 176.092 176.870 -0.480 0.000 0.998 175 L CA -1.382 53.247 54.840 -0.351 0.000 0.817 175 L CB 2.134 43.983 42.059 -0.349 0.000 1.338 175 L HN 0.423 nan 8.230 nan 0.000 0.414 176 M N 2.846 122.048 119.600 -0.664 0.000 2.194 176 M HA 0.235 4.715 4.480 -0.000 0.000 0.347 176 M C -0.320 175.510 176.300 -0.784 0.000 1.439 176 M CA 0.268 55.103 55.300 -0.775 0.000 1.131 176 M CB 0.403 32.301 32.600 -1.170 0.000 1.733 176 M HN 0.691 nan 8.290 nan 0.000 0.467 177 T N 3.633 117.845 114.554 -0.571 0.000 2.806 177 T HA 0.432 4.782 4.350 -0.000 0.000 0.290 177 T C 1.254 175.760 174.700 -0.324 0.000 0.966 177 T CA -0.631 61.191 62.100 -0.463 0.000 1.060 177 T CB 1.236 69.754 68.868 -0.583 0.000 0.927 177 T HN 0.614 nan 8.240 nan 0.000 0.485 178 V N -0.058 119.731 119.914 -0.207 0.000 3.451 178 V HA 0.686 4.806 4.120 -0.000 0.000 0.288 178 V C 0.551 176.615 176.094 -0.049 0.000 1.502 178 V CA 0.291 62.525 62.300 -0.111 0.000 1.026 178 V CB 0.072 31.874 31.823 -0.035 0.000 0.840 178 V HN 0.940 nan 8.190 nan 0.000 0.437 179 G N -0.898 107.881 108.800 -0.036 0.000 2.660 179 G HA2 0.618 4.578 3.960 -0.000 0.000 0.290 179 G HA3 0.618 4.578 3.960 -0.000 0.000 0.290 179 G C -2.094 172.842 174.900 0.059 0.000 1.432 179 G CA -0.184 44.921 45.100 0.008 0.000 0.807 179 G HN 0.755 nan 8.290 nan 0.000 0.485 180 V N -0.225 119.728 119.914 0.066 0.000 2.851 180 V HA 0.589 4.709 4.120 -0.000 0.000 0.307 180 V C -0.830 175.307 176.094 0.071 0.000 1.129 180 V CA -0.485 61.848 62.300 0.056 0.000 0.932 180 V CB 1.299 33.215 31.823 0.155 0.000 1.024 180 V HN 1.246 nan 8.190 nan 0.000 0.426 181 Y N 5.220 125.439 120.300 -0.135 0.000 3.125 181 Y HA -0.152 4.398 4.550 -0.000 0.000 0.200 181 Y C 1.479 177.349 175.900 -0.050 0.000 1.373 181 Y CA 1.798 59.841 58.100 -0.095 0.000 1.180 181 Y CB -0.978 37.441 38.460 -0.069 0.000 1.381 181 Y HN 1.681 nan 8.280 nan 0.000 0.501 182 G N -0.708 108.067 108.800 -0.042 0.000 2.322 182 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.264 182 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.264 182 G C 0.605 175.603 174.900 0.163 0.000 0.992 182 G CA 1.003 46.164 45.100 0.101 0.000 0.624 182 G HN 0.485 nan 8.290 nan 0.000 0.543 183 K N 0.124 120.585 120.400 0.101 0.000 2.313 183 K HA 0.766 5.086 4.320 -0.000 0.000 0.235 183 K C 0.455 177.096 176.600 0.070 0.000 1.035 183 K CA -0.428 55.920 56.287 0.103 0.000 0.868 183 K CB 1.744 34.302 32.500 0.096 0.000 1.232 183 K HN 0.492 nan 8.250 nan 0.000 0.459 184 A N 1.178 124.041 122.820 0.072 0.000 2.466 184 A HA 0.154 4.474 4.320 -0.000 0.000 0.238 184 A C 0.135 177.749 177.584 0.050 0.000 1.074 184 A CA -0.230 51.840 52.037 0.056 0.000 0.774 184 A CB -0.240 18.800 19.000 0.067 0.000 1.015 184 A HN 0.616 nan 8.150 nan 0.000 0.498 185 L N 3.544 124.788 121.223 0.035 0.000 2.559 185 L HA 0.132 4.472 4.340 -0.000 0.000 0.274 185 L C -1.523 175.363 176.870 0.027 0.000 1.205 185 L CA -1.016 53.847 54.840 0.038 0.000 0.907 185 L CB 0.154 42.212 42.059 -0.001 0.000 1.153 185 L HN 0.577 nan 8.230 nan 0.000 0.490 186 P HA 0.150 nan 4.420 nan 0.000 0.274 186 P C -2.161 175.144 177.300 0.009 0.000 1.237 186 P CA -1.625 61.485 63.100 0.016 0.000 0.793 186 P CB 0.317 32.027 31.700 0.017 0.000 0.977 187 P HA -0.229 nan 4.420 nan 0.000 0.216 187 P C 1.219 178.544 177.300 0.043 0.000 1.157 187 P CA 1.931 65.012 63.100 -0.032 0.000 0.880 187 P CB -0.096 31.522 31.700 -0.136 0.000 0.791 188 Q N 0.176 119.977 119.800 0.001 0.000 2.248 188 Q HA -0.158 4.182 4.340 -0.000 0.000 0.208 188 Q C 1.363 177.493 176.000 0.216 0.000 0.984 188 Q CA 1.571 57.448 55.803 0.122 0.000 0.875 188 Q CB -1.319 27.450 28.738 0.051 0.000 0.910 188 Q HN 0.447 nan 8.270 nan 0.000 0.433 189 N N -0.467 118.304 118.700 0.119 0.000 2.313 189 N HA 0.261 5.001 4.740 -0.000 0.000 0.207 189 N C -0.201 175.278 175.510 -0.052 0.000 1.141 189 N CA 0.490 53.583 53.050 0.071 0.000 0.830 189 N CB 0.962 39.535 38.487 0.143 0.000 1.008 189 N HN 0.341 nan 8.380 nan 0.000 0.481 190 G N -0.065 108.728 108.800 -0.013 0.000 2.248 190 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.252 190 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.252 190 G C 0.143 174.992 174.900 -0.085 0.000 1.085 190 G CA -0.047 44.997 45.100 -0.093 0.000 0.845 190 G HN 0.524 nan 8.290 nan 0.000 0.494 191 A N 0.481 123.274 122.820 -0.045 0.000 2.425 191 A HA 0.726 5.046 4.320 -0.000 0.000 0.242 191 A C -0.060 177.280 177.584 -0.407 0.000 1.077 191 A CA -0.366 51.575 52.037 -0.160 0.000 0.781 191 A CB 0.689 19.635 19.000 -0.089 0.000 1.020 191 A HN 0.264 nan 8.150 nan 0.000 0.494 192 P HA 0.140 nan 4.420 nan 0.000 0.252 192 P C -0.290 176.833 177.300 -0.296 0.000 1.218 192 P CA 0.464 63.341 63.100 -0.373 0.000 0.807 192 P CB 0.230 31.747 31.700 -0.306 0.000 1.072 193 V N 0.452 120.150 119.914 -0.361 0.000 2.876 193 V HA 0.645 4.765 4.120 -0.000 0.000 0.312 193 V C -0.105 175.861 176.094 -0.214 0.000 1.085 193 V CA -0.780 61.390 62.300 -0.215 0.000 0.945 193 V CB 2.847 34.618 31.823 -0.087 0.000 1.017 193 V HN -0.006 nan 8.190 nan 0.000 0.428 194 R N 2.448 122.790 120.500 -0.263 0.000 2.680 194 R HA 0.577 4.917 4.340 -0.000 0.000 0.269 194 R C -2.388 173.664 176.300 -0.413 0.000 1.026 194 R CA -0.684 55.222 56.100 -0.322 0.000 0.889 194 R CB 2.384 32.466 30.300 -0.364 0.000 1.241 194 R HN 0.671 nan 8.270 nan 0.000 0.463 195 L N 3.498 124.450 121.223 -0.451 0.000 2.343 195 L HA 0.585 4.925 4.340 -0.000 0.000 0.275 195 L C -0.906 175.613 176.870 -0.584 0.000 1.056 195 L CA -0.357 54.165 54.840 -0.531 0.000 0.804 195 L CB 1.063 42.722 42.059 -0.666 0.000 1.203 195 L HN 0.481 nan 8.230 nan 0.000 0.440 196 I N 5.710 125.936 120.570 -0.574 0.000 2.512 196 I HA 0.292 4.462 4.170 -0.000 0.000 0.287 196 I C -1.007 174.815 176.117 -0.491 0.000 1.069 196 I CA -0.389 60.568 61.300 -0.571 0.000 1.056 196 I CB 2.001 39.572 38.000 -0.716 0.000 1.229 196 I HN 0.259 nan 8.210 nan 0.000 0.429 197 V N 8.977 128.557 119.914 -0.557 0.000 2.315 197 V HA 0.212 4.332 4.120 -0.000 0.000 0.265 197 V C -1.254 174.417 176.094 -0.706 0.000 1.019 197 V CA -1.001 60.849 62.300 -0.750 0.000 0.824 197 V CB 1.257 32.498 31.823 -0.968 0.000 1.072 197 V HN 0.548 nan 8.190 nan 0.000 0.448 198 P HA -0.204 nan 4.420 nan 0.000 0.218 198 P C 1.290 178.467 177.300 -0.206 0.000 1.152 198 P CA 1.921 64.741 63.100 -0.467 0.000 0.857 198 P CB 0.082 31.125 31.700 -1.095 0.000 0.787 199 W N 0.303 121.393 121.300 -0.350 0.000 3.256 199 W HA 0.348 5.008 4.660 -0.000 0.000 0.269 199 W C 0.201 176.634 176.519 -0.143 0.000 1.310 199 W CA -0.492 56.799 57.345 -0.090 0.000 1.673 199 W CB -0.367 29.068 29.460 -0.041 0.000 1.115 199 W HN -0.202 nan 8.180 nan 0.000 0.686 200 K N 0.098 120.149 120.400 -0.583 0.000 2.350 200 K HA 0.312 4.632 4.320 -0.000 0.000 0.241 200 K C -0.906 175.340 176.600 -0.590 0.000 0.994 200 K CA -1.247 54.635 56.287 -0.675 0.000 0.839 200 K CB 1.574 33.575 32.500 -0.832 0.000 1.244 200 K HN -0.155 nan 8.250 nan 0.000 0.443 201 Y N -0.176 119.851 120.300 -0.455 0.000 2.652 201 Y HA -0.109 4.441 4.550 -0.000 0.000 0.344 201 Y C 1.899 177.449 175.900 -0.583 0.000 1.254 201 Y CA 0.254 58.085 58.100 -0.448 0.000 1.480 201 Y CB 0.405 38.645 38.460 -0.366 0.000 1.345 201 Y HN 0.922 nan 8.280 nan 0.000 0.617 202 G N 2.032 110.708 108.800 -0.207 0.000 2.475 202 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.220 202 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.220 202 G C 1.286 176.052 174.900 -0.222 0.000 1.125 202 G CA 1.043 46.003 45.100 -0.234 0.000 0.755 202 G HN 0.800 nan 8.290 nan 0.000 0.565 203 F N 0.678 120.534 119.950 -0.157 0.000 2.408 203 F HA 0.223 4.750 4.527 -0.000 0.000 0.300 203 F C 2.085 177.888 175.800 0.006 0.000 1.090 203 F CA 0.829 58.787 58.000 -0.071 0.000 1.427 203 F CB -0.168 38.705 39.000 -0.212 0.000 1.070 203 F HN -0.092 nan 8.300 nan 0.000 0.549 204 K N 1.312 121.426 120.400 -0.477 0.000 2.365 204 K HA 0.096 4.416 4.320 -0.000 0.000 0.199 204 K C 1.427 177.815 176.600 -0.353 0.000 1.045 204 K CA 0.808 56.858 56.287 -0.396 0.000 0.962 204 K CB -0.734 31.399 32.500 -0.612 0.000 0.759 204 K HN 0.403 nan 8.250 nan 0.000 0.469 205 G N 2.444 111.032 108.800 -0.354 0.000 3.316 205 G HA2 0.099 4.059 3.960 -0.000 0.000 0.255 205 G HA3 0.099 4.059 3.960 -0.000 0.000 0.255 205 G C 0.191 174.864 174.900 -0.378 0.000 0.880 205 G CA -0.461 44.395 45.100 -0.406 0.000 1.956 205 G HN 0.249 nan 8.290 nan 0.000 0.634 206 I N 0.264 120.636 120.570 -0.331 0.000 2.906 206 I HA 0.023 4.193 4.170 -0.000 0.000 0.302 206 I C 0.297 176.202 176.117 -0.354 0.000 1.220 206 I CA 0.355 61.474 61.300 -0.302 0.000 1.441 206 I CB 0.473 38.428 38.000 -0.075 0.000 1.336 206 I HN 0.189 nan 8.210 nan 0.000 0.565 207 K N 4.866 125.007 120.400 -0.431 0.000 2.106 207 K HA 0.342 4.662 4.320 -0.000 0.000 0.246 207 K C 0.206 176.751 176.600 -0.092 0.000 0.987 207 K CA -0.528 55.533 56.287 -0.377 0.000 0.904 207 K CB 1.286 33.326 32.500 -0.767 0.000 1.071 207 K HN 0.717 nan 8.250 nan 0.000 0.453 208 S N 0.750 116.438 115.700 -0.020 0.000 3.292 208 S HA -0.177 4.293 4.470 -0.000 0.000 0.360 208 S C 0.053 174.897 174.600 0.405 0.000 0.930 208 S CA 0.140 58.442 58.200 0.170 0.000 1.317 208 S CB -1.636 61.817 63.200 0.421 0.000 0.920 208 S HN 0.392 nan 8.310 nan 0.000 0.540 209 I N 0.813 121.564 120.570 0.302 0.000 2.529 209 I HA 0.212 4.382 4.170 -0.000 0.000 0.284 209 I C 1.253 177.725 176.117 0.590 0.000 1.082 209 I CA 0.120 61.648 61.300 0.380 0.000 1.406 209 I CB 1.145 39.312 38.000 0.279 0.000 1.405 209 I HN 0.317 nan 8.210 nan 0.000 0.548 210 V N 3.867 124.021 119.914 0.400 0.000 3.426 210 V HA 0.166 4.286 4.120 -0.000 0.000 0.271 210 V C 0.156 176.340 176.094 0.150 0.000 1.530 210 V CA 0.423 62.864 62.300 0.234 0.000 1.021 210 V CB 1.068 32.903 31.823 0.021 0.000 0.824 210 V HN 0.766 nan 8.190 nan 0.000 0.432 211 S N 0.558 116.361 115.700 0.171 0.000 2.619 211 S HA 0.674 5.144 4.470 -0.000 0.000 0.280 211 S C -1.162 173.479 174.600 0.069 0.000 1.150 211 S CA -0.487 57.775 58.200 0.103 0.000 0.978 211 S CB 1.388 64.632 63.200 0.074 0.000 1.041 211 S HN 0.235 nan 8.310 nan 0.000 0.485 212 I N 4.567 125.132 120.570 -0.008 0.000 2.448 212 I HA 0.457 4.627 4.170 -0.000 0.000 0.281 212 I C -0.401 175.627 176.117 -0.148 0.000 1.027 212 I CA -0.500 60.689 61.300 -0.184 0.000 1.111 212 I CB 1.695 39.594 38.000 -0.168 0.000 1.236 212 I HN 0.512 nan 8.210 nan 0.000 0.452 213 K N 7.241 127.538 120.400 -0.172 0.000 2.426 213 K HA 0.452 4.772 4.320 -0.000 0.000 0.254 213 K C -1.236 175.317 176.600 -0.079 0.000 0.936 213 K CA -0.723 55.511 56.287 -0.089 0.000 0.801 213 K CB 1.669 34.142 32.500 -0.044 0.000 1.139 213 K HN 0.429 nan 8.250 nan 0.000 0.424 214 L N 4.698 125.896 121.223 -0.041 0.000 2.361 214 L HA 0.191 4.531 4.340 -0.000 0.000 0.278 214 L C 0.722 177.609 176.870 0.028 0.000 1.113 214 L CA 0.324 55.163 54.840 -0.002 0.000 0.849 214 L CB 0.365 42.428 42.059 0.007 0.000 1.155 214 L HN 0.866 nan 8.230 nan 0.000 0.452 215 T N 0.603 115.200 114.554 0.071 0.000 2.926 215 T HA 0.535 4.885 4.350 -0.000 0.000 0.289 215 T C 1.006 175.786 174.700 0.133 0.000 1.054 215 T CA -0.835 61.311 62.100 0.076 0.000 1.015 215 T CB 1.960 70.858 68.868 0.049 0.000 1.167 215 T HN 0.555 nan 8.240 nan 0.000 0.526 216 R N -0.157 120.402 120.500 0.098 0.000 2.140 216 R HA 0.266 4.606 4.340 -0.000 0.000 0.213 216 R C 0.545 176.950 176.300 0.176 0.000 1.059 216 R CA 0.366 56.538 56.100 0.120 0.000 1.000 216 R CB 0.141 30.479 30.300 0.062 0.000 0.910 216 R HN 0.539 nan 8.270 nan 0.000 0.455 217 E N 1.050 121.291 120.200 0.069 0.000 2.249 217 E HA 0.188 4.538 4.350 -0.000 0.000 0.263 217 E C -0.777 175.540 176.600 -0.472 0.000 0.950 217 E CA -0.986 55.361 56.400 -0.088 0.000 0.827 217 E CB 1.352 30.986 29.700 -0.108 0.000 1.220 217 E HN -0.028 nan 8.360 nan 0.000 0.411 218 R N 2.808 122.714 120.500 -0.989 0.000 2.458 218 R HA 0.088 4.428 4.340 -0.000 0.000 0.303 218 R C -1.905 174.018 176.300 -0.628 0.000 1.013 218 R CA -0.802 54.423 56.100 -1.458 0.000 1.026 218 R CB 0.058 29.552 30.300 -1.343 0.000 0.948 218 R HN 0.212 nan 8.270 nan 0.000 0.417 219 P HA 0.209 nan 4.420 nan 0.000 0.274 219 P C -2.643 174.631 177.300 -0.044 0.000 1.246 219 P CA -1.345 61.688 63.100 -0.111 0.000 0.795 219 P CB 0.501 32.215 31.700 0.023 0.000 1.006 220 P HA 0.171 nan 4.420 nan 0.000 0.274 220 P C -0.637 176.683 177.300 0.034 0.000 1.237 220 P CA 0.095 63.187 63.100 -0.014 0.000 0.793 220 P CB 0.498 32.167 31.700 -0.053 0.000 0.977 221 T N 1.311 115.880 114.554 0.026 0.000 2.840 221 T HA 0.197 4.547 4.350 -0.000 0.000 0.287 221 T C 1.371 175.980 174.700 -0.152 0.000 0.991 221 T CA -0.123 61.976 62.100 -0.001 0.000 0.964 221 T CB 0.858 69.800 68.868 0.122 0.000 0.954 221 T HN 0.300 nan 8.240 nan 0.000 0.438 222 T N 2.253 116.584 114.554 -0.371 0.000 2.592 222 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 222 T C 1.488 175.841 174.700 -0.579 0.000 1.060 222 T CA 1.883 63.610 62.100 -0.623 0.000 1.167 222 T CB -0.270 67.881 68.868 -1.194 0.000 0.863 222 T HN 0.711 nan 8.240 nan 0.000 0.431 223 W N 1.974 122.997 121.300 -0.462 0.000 2.425 223 W HA 0.001 4.661 4.660 -0.000 0.000 0.277 223 W C 2.625 179.001 176.519 -0.238 0.000 1.231 223 W CA 0.477 57.516 57.345 -0.510 0.000 1.248 223 W CB -0.340 28.455 29.460 -1.109 0.000 1.117 223 W HN 0.322 nan 8.180 nan 0.000 0.568 224 N N 0.618 119.357 118.700 0.066 0.000 2.142 224 N HA -0.157 4.583 4.740 -0.000 0.000 0.186 224 N C 1.569 177.104 175.510 0.042 0.000 1.023 224 N CA 1.292 54.411 53.050 0.116 0.000 0.852 224 N CB -0.254 38.315 38.487 0.136 0.000 0.998 224 N HN 0.102 nan 8.380 nan 0.000 0.424 225 L N 1.646 122.841 121.223 -0.046 0.000 2.027 225 L HA -0.011 4.329 4.340 -0.000 0.000 0.206 225 L C 2.677 179.504 176.870 -0.071 0.000 1.074 225 L CA 1.653 56.448 54.840 -0.076 0.000 0.745 225 L CB -1.147 40.831 42.059 -0.134 0.000 0.898 225 L HN 0.178 nan 8.230 nan 0.000 0.433 226 A N -0.993 121.752 122.820 -0.124 0.000 1.978 226 A HA 0.150 4.470 4.320 -0.000 0.000 0.220 226 A C 1.357 178.979 177.584 0.064 0.000 1.170 226 A CA 1.596 53.577 52.037 -0.094 0.000 0.636 226 A CB -0.569 18.262 19.000 -0.282 0.000 0.810 226 A HN 0.398 nan 8.150 nan 0.000 0.448 227 A N -1.816 121.094 122.820 0.150 0.000 3.277 227 A HA 0.577 4.897 4.320 -0.000 0.000 0.281 227 A C -1.856 175.757 177.584 0.048 0.000 1.179 227 A CA -0.526 51.584 52.037 0.122 0.000 0.879 227 A CB 0.196 19.314 19.000 0.195 0.000 1.374 227 A HN 0.061 nan 8.150 nan 0.000 0.590 228 P HA -0.202 nan 4.420 nan 0.000 0.219 228 P C 0.769 178.043 177.300 -0.044 0.000 1.144 228 P CA 1.835 64.939 63.100 0.006 0.000 0.806 228 P CB 0.167 31.865 31.700 -0.003 0.000 0.771 229 D N -1.710 118.630 120.400 -0.099 0.000 2.349 229 D HA -0.011 4.629 4.640 -0.000 0.000 0.214 229 D C 1.091 177.213 176.300 -0.296 0.000 1.063 229 D CA 0.407 54.316 54.000 -0.150 0.000 0.847 229 D CB -0.026 40.699 40.800 -0.125 0.000 0.933 229 D HN 0.264 nan 8.370 nan 0.000 0.513 230 E N -0.822 119.112 120.200 -0.443 0.000 2.414 230 E HA 0.076 4.426 4.350 -0.000 0.000 0.208 230 E C -0.490 175.536 176.600 -0.956 0.000 0.820 230 E CA 0.014 55.867 56.400 -0.911 0.000 1.143 230 E CB 0.616 29.539 29.700 -1.295 0.000 1.150 230 E HN 0.139 nan 8.360 nan 0.000 0.540 231 Y N 0.949 121.134 120.300 -0.191 0.000 2.345 231 Y HA 0.510 5.060 4.550 -0.000 0.000 0.331 231 Y C 0.674 176.605 175.900 0.052 0.000 0.959 231 Y CA -1.001 57.026 58.100 -0.121 0.000 1.204 231 Y CB 1.500 39.754 38.460 -0.343 0.000 1.135 231 Y HN -0.094 nan 8.280 nan 0.000 0.477 232 G N 1.271 110.244 108.800 0.288 0.000 2.621 232 G HA2 0.124 4.084 3.960 -0.000 0.000 0.271 232 G HA3 0.124 4.084 3.960 -0.000 0.000 0.271 232 G C 0.284 175.371 174.900 0.313 0.000 1.236 232 G CA -0.342 44.918 45.100 0.267 0.000 0.958 232 G HN 0.698 nan 8.290 nan 0.000 0.512 233 F N -0.810 119.202 119.950 0.104 0.000 2.219 233 F HA 0.100 4.627 4.527 0.000 0.000 0.294 233 F C 2.182 177.945 175.800 -0.062 0.000 1.086 233 F CA 1.098 59.086 58.000 -0.020 0.000 1.330 233 F CB 0.052 38.930 39.000 -0.203 0.000 1.047 233 F HN 0.400 nan 8.300 nan 0.000 0.495 234 Y N 1.037 121.397 120.300 0.100 0.000 2.153 234 Y HA 0.245 4.795 4.550 -0.000 0.000 0.289 234 Y C 1.913 177.721 175.900 -0.152 0.000 1.127 234 Y CA 0.863 58.943 58.100 -0.034 0.000 1.131 234 Y CB -1.157 37.361 38.460 0.098 0.000 0.995 234 Y HN 0.089 nan 8.280 nan 0.000 0.505 235 A N 1.085 123.981 122.820 0.127 0.000 2.667 235 A HA -0.220 4.100 4.320 -0.000 0.000 0.298 235 A C -0.407 177.039 177.584 -0.231 0.000 1.483 235 A CA 0.411 52.479 52.037 0.052 0.000 0.738 235 A CB -2.387 16.587 19.000 -0.044 0.000 1.067 235 A HN 0.455 nan 8.150 nan 0.000 0.451 236 N N -0.132 118.446 118.700 -0.202 0.000 2.514 236 N HA 0.349 5.089 4.740 -0.000 0.000 0.277 236 N C 0.318 175.502 175.510 -0.544 0.000 1.126 236 N CA -0.139 52.740 53.050 -0.285 0.000 0.978 236 N CB 1.354 39.753 38.487 -0.147 0.000 1.106 236 N HN 0.299 nan 8.380 nan 0.000 0.461 237 V N 3.228 122.728 119.914 -0.690 0.000 2.452 237 V HA -0.070 4.050 4.120 -0.000 0.000 0.286 237 V C 0.694 176.547 176.094 -0.403 0.000 0.995 237 V CA 0.385 62.220 62.300 -0.775 0.000 1.116 237 V CB -0.771 30.800 31.823 -0.420 0.000 0.954 237 V HN 0.597 nan 8.190 nan 0.000 0.473 238 N N 7.860 126.426 118.700 -0.223 0.000 2.519 238 N HA 0.316 5.056 4.740 -0.000 0.000 0.286 238 N C -1.873 173.568 175.510 -0.115 0.000 1.079 238 N CA -1.637 51.298 53.050 -0.191 0.000 0.878 238 N CB 2.930 41.318 38.487 -0.166 0.000 1.375 238 N HN 0.248 nan 8.380 nan 0.000 0.514 239 P HA -0.020 nan 4.420 nan 0.000 0.239 239 P C -0.028 177.003 177.300 -0.447 0.000 1.184 239 P CA 0.748 63.624 63.100 -0.373 0.000 0.760 239 P CB 0.003 31.389 31.700 -0.524 0.000 0.884 240 Y N -1.310 118.985 120.300 -0.009 0.000 2.481 240 Y HA 0.261 4.811 4.550 -0.000 0.000 0.247 240 Y C 1.094 176.990 175.900 -0.007 0.000 1.151 240 Y CA -0.412 57.682 58.100 -0.010 0.000 1.238 240 Y CB 0.523 38.967 38.460 -0.027 0.000 1.179 240 Y HN -0.238 nan 8.280 nan 0.000 0.524 241 V N 1.714 121.687 119.914 0.099 0.000 2.325 241 V HA 0.400 4.520 4.120 -0.000 0.000 0.280 241 V C -0.826 175.291 176.094 0.038 0.000 1.016 241 V CA -0.721 61.616 62.300 0.062 0.000 0.818 241 V CB 0.332 32.186 31.823 0.052 0.000 1.019 241 V HN 0.011 nan 8.190 nan 0.000 0.434 242 D N 3.703 124.109 120.400 0.011 0.000 2.360 242 D HA 0.214 4.854 4.640 -0.000 0.000 0.242 242 D C -0.084 176.149 176.300 -0.112 0.000 1.184 242 D CA 0.145 54.133 54.000 -0.021 0.000 0.930 242 D CB 0.528 41.322 40.800 -0.009 0.000 1.161 242 D HN 0.688 nan 8.370 nan 0.000 0.447 243 H N 0.788 119.646 119.070 -0.353 0.000 2.487 243 H HA 0.163 4.719 4.556 0.000 0.000 0.333 243 H C -1.849 173.155 175.328 -0.540 0.000 1.114 243 H CA -1.897 53.779 56.048 -0.620 0.000 1.310 243 H CB 1.564 30.589 29.762 -1.227 0.000 1.462 243 H HN -0.007 nan 8.280 nan 0.000 0.516 244 P HA -0.164 nan 4.420 nan 0.000 0.218 244 P C 0.581 177.840 177.300 -0.069 0.000 1.150 244 P CA 1.823 64.763 63.100 -0.266 0.000 0.841 244 P CB 0.225 31.695 31.700 -0.384 0.000 0.784 245 R N -2.918 117.620 120.500 0.063 0.000 2.432 245 R HA 0.215 4.555 4.340 -0.000 0.000 0.260 245 R C -0.562 175.841 176.300 0.171 0.000 0.935 245 R CA -0.137 55.993 56.100 0.049 0.000 1.080 245 R CB 0.148 30.515 30.300 0.111 0.000 1.155 245 R HN 0.339 nan 8.270 nan 0.000 0.531 246 W N -2.571 118.749 121.300 0.033 0.000 3.524 246 W HA 0.277 4.937 4.660 0.000 0.000 0.287 246 W C -1.120 175.399 176.519 0.001 0.000 1.247 246 W CA -1.112 56.217 57.345 -0.026 0.000 1.197 246 W CB -0.095 29.302 29.460 -0.106 0.000 1.323 246 W HN -0.257 nan 8.180 nan 0.000 0.567 247 S N 1.083 116.947 115.700 0.274 0.000 2.576 247 S HA 0.169 4.639 4.470 -0.000 0.000 0.272 247 S C 0.485 175.235 174.600 0.250 0.000 1.352 247 S CA 0.408 58.716 58.200 0.180 0.000 1.021 247 S CB 0.881 64.158 63.200 0.128 0.000 0.887 247 S HN 0.590 nan 8.310 nan 0.000 0.542 248 Q N 1.699 121.587 119.800 0.147 0.000 2.164 248 Q HA 0.279 4.619 4.340 -0.000 0.000 0.226 248 Q C 1.688 177.728 176.000 0.066 0.000 0.813 248 Q CA 0.431 56.321 55.803 0.144 0.000 0.978 248 Q CB 0.317 29.137 28.738 0.137 0.000 1.149 248 Q HN 0.788 nan 8.270 nan 0.000 0.489 249 A N 0.770 123.610 122.820 0.033 0.000 2.019 249 A HA -0.052 4.268 4.320 -0.000 0.000 0.219 249 A C 1.354 178.933 177.584 -0.010 0.000 1.164 249 A CA 1.728 53.749 52.037 -0.027 0.000 0.644 249 A CB 0.073 19.069 19.000 -0.006 0.000 0.805 249 A HN 0.219 nan 8.150 nan 0.000 0.449 250 T N -1.031 113.542 114.554 0.032 0.000 2.906 250 T HA 0.533 4.883 4.350 -0.000 0.000 0.295 250 T C -1.384 173.351 174.700 0.060 0.000 1.075 250 T CA -0.273 61.850 62.100 0.037 0.000 1.005 250 T CB 1.465 70.354 68.868 0.036 0.000 1.136 250 T HN 0.511 nan 8.240 nan 0.000 0.498 251 E N 1.917 122.158 120.200 0.069 0.000 2.383 251 E HA 0.473 4.823 4.350 -0.000 0.000 0.275 251 E C -1.155 175.518 176.600 0.121 0.000 0.918 251 E CA -1.172 55.285 56.400 0.095 0.000 0.764 251 E CB 1.866 31.633 29.700 0.112 0.000 1.252 251 E HN 0.570 nan 8.360 nan 0.000 0.449 252 R N 2.318 122.905 120.500 0.144 0.000 2.229 252 R HA 0.288 4.628 4.340 -0.000 0.000 0.328 252 R C -1.274 175.154 176.300 0.212 0.000 1.009 252 R CA -0.521 55.667 56.100 0.146 0.000 0.864 252 R CB 0.538 30.901 30.300 0.105 0.000 1.085 252 R HN 0.517 nan 8.270 nan 0.000 0.453 253 F N 6.399 126.387 119.950 0.063 0.000 2.410 253 F HA 0.331 4.858 4.527 -0.000 0.000 0.348 253 F C -0.277 175.539 175.800 0.026 0.000 1.106 253 F CA -0.988 57.052 58.000 0.067 0.000 1.163 253 F CB 0.731 39.755 39.000 0.040 0.000 1.129 253 F HN 0.372 nan 8.300 nan 0.000 0.516 254 I N 7.151 127.231 120.570 -0.818 0.000 2.269 254 I HA 0.226 4.396 4.170 -0.000 0.000 0.293 254 I C 0.830 176.384 176.117 -0.938 0.000 1.106 254 I CA -0.002 60.878 61.300 -0.699 0.000 1.248 254 I CB -0.557 37.117 38.000 -0.543 0.000 1.444 254 I HN 0.742 nan 8.210 nan 0.000 0.497 255 G N 5.009 113.519 108.800 -0.482 0.000 3.075 255 G HA2 0.469 4.429 3.960 -0.000 0.000 0.156 255 G HA3 0.469 4.429 3.960 -0.000 0.000 0.156 255 G C -0.312 174.532 174.900 -0.094 0.000 1.403 255 G CA -0.216 44.809 45.100 -0.125 0.000 1.033 255 G HN 0.539 nan 8.290 nan 0.000 0.589 256 S N -1.070 114.626 115.700 -0.005 0.000 2.475 256 S HA 0.715 5.185 4.470 -0.000 0.000 0.298 256 S C 0.286 174.864 174.600 -0.038 0.000 1.119 256 S CA 0.218 58.399 58.200 -0.031 0.000 1.085 256 S CB 1.122 64.322 63.200 -0.001 0.000 1.028 256 S HN 2.359 nan 8.310 nan 0.000 0.489 264 R N 1.715 122.256 120.500 0.068 0.000 2.738 264 R HA 0.340 4.680 4.340 -0.000 0.000 0.275 264 R C 0.162 176.496 176.300 0.057 0.000 1.121 264 R CA 0.379 56.517 56.100 0.063 0.000 1.207 264 R CB 0.556 30.879 30.300 0.040 0.000 1.141 264 R HN 0.735 nan 8.270 nan 0.000 0.571 265 Q N -1.166 118.662 119.800 0.047 0.000 2.872 265 Q HA 0.213 4.553 4.340 -0.000 0.000 0.221 265 Q C -2.996 173.017 176.000 0.021 0.000 0.998 265 Q CA -1.414 54.402 55.803 0.022 0.000 1.078 265 Q CB 1.439 30.179 28.738 0.004 0.000 1.890 265 Q HN 0.282 nan 8.270 nan 0.000 0.512 266 P HA -0.002 nan 4.420 nan 0.000 0.268 266 P C -0.458 176.832 177.300 -0.017 0.000 1.205 266 P CA 0.301 63.395 63.100 -0.010 0.000 0.771 266 P CB 0.766 32.455 31.700 -0.019 0.000 0.858 267 T N 4.000 118.538 114.554 -0.027 0.000 2.851 267 T HA 0.271 4.621 4.350 -0.000 0.000 0.298 267 T C 0.594 175.249 174.700 -0.075 0.000 0.977 267 T CA -0.195 61.889 62.100 -0.027 0.000 1.126 267 T CB -0.017 68.844 68.868 -0.011 0.000 0.916 267 T HN 0.199 nan 8.240 nan 0.000 0.529 268 L N 3.030 124.222 121.223 -0.051 0.000 2.375 268 L HA 0.431 4.771 4.340 -0.000 0.000 0.271 268 L C 0.334 177.168 176.870 -0.061 0.000 1.107 268 L CA -1.233 53.574 54.840 -0.055 0.000 0.806 268 L CB 0.453 42.488 42.059 -0.040 0.000 1.146 268 L HN 0.405 nan 8.230 nan 0.000 0.447 269 L N 3.264 124.455 121.223 -0.053 0.000 2.499 269 L HA 0.068 4.408 4.340 -0.000 0.000 0.273 269 L C -0.009 176.897 176.870 0.059 0.000 1.195 269 L CA 0.577 55.366 54.840 -0.084 0.000 0.882 269 L CB -0.619 41.444 42.059 0.007 0.000 1.133 269 L HN 0.478 nan 8.230 nan 0.000 0.483 270 F N 3.266 123.228 119.950 0.019 0.000 3.069 270 F HA -0.294 4.233 4.527 -0.000 0.000 0.285 270 F C 1.315 177.197 175.800 0.137 0.000 0.827 270 F CA 0.996 59.052 58.000 0.093 0.000 1.108 270 F CB -2.339 36.730 39.000 0.114 0.000 1.252 270 F HN 0.888 nan 8.300 nan 0.000 0.483 271 N N -0.325 118.462 118.700 0.144 0.000 2.735 271 N HA -0.146 4.594 4.740 -0.000 0.000 0.248 271 N C 1.067 176.577 175.510 -0.001 0.000 1.083 271 N CA 1.955 55.067 53.050 0.104 0.000 0.703 271 N CB -1.083 37.502 38.487 0.163 0.000 1.005 271 N HN 1.479 nan 8.380 nan 0.000 0.550 272 G N -2.057 106.717 108.800 -0.043 0.000 2.217 272 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.246 272 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.246 272 G C 0.267 174.973 174.900 -0.323 0.000 0.990 272 G CA 0.329 45.286 45.100 -0.238 0.000 0.627 272 G HN 0.477 nan 8.290 nan 0.000 0.522 273 Y N 1.084 121.443 120.300 0.098 0.000 2.746 273 Y HA 0.614 5.163 4.550 -0.000 0.000 0.312 273 Y C 2.241 178.102 175.900 -0.065 0.000 1.117 273 Y CA 0.391 58.501 58.100 0.015 0.000 1.324 273 Y CB -0.148 38.287 38.460 -0.042 0.000 1.173 273 Y HN 0.353 nan 8.280 nan 0.000 0.529 274 A N 0.129 123.027 122.820 0.131 0.000 1.883 274 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 274 A C 1.987 179.538 177.584 -0.055 0.000 1.186 274 A CA 2.208 54.304 52.037 0.098 0.000 0.624 274 A CB -0.332 18.832 19.000 0.274 0.000 0.822 274 A HN 0.395 nan 8.150 nan 0.000 0.444 275 D N -0.436 119.962 120.400 -0.002 0.000 2.097 275 D HA -0.168 4.472 4.640 -0.000 0.000 0.195 275 D C 2.132 178.404 176.300 -0.047 0.000 0.989 275 D CA 1.609 55.600 54.000 -0.015 0.000 0.827 275 D CB -0.465 40.342 40.800 0.012 0.000 0.966 275 D HN 0.639 nan 8.370 nan 0.000 0.456 276 Q N -0.125 119.663 119.800 -0.019 0.000 2.224 276 Q HA -0.045 4.295 4.340 -0.000 0.000 0.203 276 Q C 1.927 177.851 176.000 -0.126 0.000 0.970 276 Q CA 0.699 56.504 55.803 0.003 0.000 0.865 276 Q CB 0.507 29.321 28.738 0.126 0.000 0.922 276 Q HN 0.158 nan 8.270 nan 0.000 0.445 277 V N -0.974 118.684 119.914 -0.428 0.000 3.572 277 V HA 0.126 4.246 4.120 -0.000 0.000 0.260 277 V C 1.836 177.497 176.094 -0.722 0.000 1.324 277 V CA 0.765 62.597 62.300 -0.781 0.000 1.068 277 V CB 0.241 31.187 31.823 -1.463 0.000 0.837 277 V HN 0.219 nan 8.190 nan 0.000 0.450 278 A N 0.615 123.053 122.820 -0.638 0.000 1.971 278 A HA -0.335 3.985 4.320 -0.000 0.000 0.222 278 A C 2.485 179.936 177.584 -0.222 0.000 1.182 278 A CA 2.541 54.344 52.037 -0.390 0.000 0.649 278 A CB -0.831 18.101 19.000 -0.113 0.000 0.818 278 A HN 0.546 nan 8.150 nan 0.000 0.458 279 S N -0.249 115.312 115.700 -0.232 0.000 2.372 279 S HA -0.214 4.256 4.470 -0.000 0.000 0.227 279 S C 1.871 176.325 174.600 -0.244 0.000 1.044 279 S CA 1.868 59.958 58.200 -0.184 0.000 1.050 279 S CB -0.591 62.512 63.200 -0.160 0.000 0.901 279 S HN 0.542 nan 8.310 nan 0.000 0.447 280 L N -0.908 120.056 121.223 -0.431 0.000 2.191 280 L HA -0.063 4.277 4.340 -0.000 0.000 0.212 280 L C 1.798 178.262 176.870 -0.676 0.000 1.103 280 L CA 1.207 55.682 54.840 -0.609 0.000 0.769 280 L CB -0.464 41.049 42.059 -0.910 0.000 0.908 280 L HN 0.448 nan 8.230 nan 0.000 0.438 281 Y N -1.816 118.442 120.300 -0.071 0.000 2.444 281 Y HA 0.226 4.776 4.550 -0.000 0.000 0.252 281 Y C 1.263 177.163 175.900 -0.000 0.000 1.091 281 Y CA -1.025 57.062 58.100 -0.022 0.000 1.276 281 Y CB -0.051 38.443 38.460 0.056 0.000 1.170 281 Y HN -0.062 nan 8.280 nan 0.000 0.517 282 R N 1.028 121.580 120.500 0.086 0.000 2.523 282 R HA 0.162 4.502 4.340 -0.000 0.000 0.281 282 R C 1.353 177.680 176.300 0.045 0.000 0.969 282 R CA 1.526 57.666 56.100 0.068 0.000 1.093 282 R CB -0.230 30.083 30.300 0.021 0.000 0.917 282 R HN 0.643 nan 8.270 nan 0.000 0.408 283 G N 3.327 112.157 108.800 0.050 0.000 2.245 283 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.264 283 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.264 283 G C 0.030 174.954 174.900 0.039 0.000 0.985 283 G CA 0.365 45.486 45.100 0.035 0.000 0.625 283 G HN 0.490 nan 8.290 nan 0.000 0.536 284 L N 1.038 122.293 121.223 0.053 0.000 2.295 284 L HA 0.552 4.892 4.340 -0.000 0.000 0.285 284 L C -0.365 176.535 176.870 0.050 0.000 1.035 284 L CA -0.983 53.889 54.840 0.053 0.000 0.806 284 L CB 1.504 43.597 42.059 0.057 0.000 1.214 284 L HN 0.045 nan 8.230 nan 0.000 0.426 285 D N 3.352 123.781 120.400 0.048 0.000 2.249 285 D HA 0.386 5.026 4.640 -0.000 0.000 0.246 285 D C -0.448 175.890 176.300 0.063 0.000 1.114 285 D CA -0.349 53.679 54.000 0.046 0.000 0.854 285 D CB 1.142 41.970 40.800 0.047 0.000 1.132 285 D HN 0.090 nan 8.370 nan 0.000 0.461 286 L N 0.000 121.253 121.223 0.050 0.000 2.949 286 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 286 L CA 0.000 54.916 54.840 0.126 0.000 0.813 286 L CB 0.000 42.074 42.059 0.024 0.000 0.961 286 L HN 0.000 nan 8.230 nan 0.000 0.502