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 3oxu_1_C DATA FIRST_RESID 1 DATA SEQUENCE FRDAERLKHL IVTPSGAGEQ NMIGMTPTVI AVHYLDETEQ WEKFGLEKRQ DATA SEQUENCE GALELIKKGY TQQLAFRQPS SAFAAFVKRA PSTWLTAYVV KVFSLAVNLI DATA SEQUENCE AIDSQVLcGA VKWLILEKQK PDGVFQEDAP VIHQEMIGGL RNNNEKDMAL DATA SEQUENCE TAFVLISLQE AKDIcEEQVN SLPGSITKAG DFLEANYMNL QRSYTVAIAG DATA SEQUENCE YALAQMGRLK GPLLNKFLTT AKDKNRWEDP GKQLYNVEAT SYALLALLQL DATA SEQUENCE KDFDFVPPVV RWLNEQRYYG GGYGSTQATF MVFQALAQYQ KDAP 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.909 175.800 0.181 0.000 0.967 1 F CA 0.000 58.102 58.000 0.170 0.000 1.383 1 F CB 0.000 39.067 39.000 0.111 0.000 1.145 2 R N 1.130 121.878 120.500 0.413 0.000 2.490 2 R HA 0.298 4.636 4.340 -0.002 0.000 0.278 2 R C -0.680 175.821 176.300 0.335 0.000 1.069 2 R CA -0.667 55.642 56.100 0.348 0.000 1.080 2 R CB 1.244 31.715 30.300 0.285 0.000 1.030 2 R HN 0.712 nan 8.270 nan 0.000 0.491 3 D N 0.411 120.957 120.400 0.242 0.000 2.256 3 D HA 0.238 4.876 4.640 -0.002 0.000 0.250 3 D C 0.902 177.206 176.300 0.006 0.000 1.093 3 D CA -0.106 53.955 54.000 0.102 0.000 0.882 3 D CB 1.242 42.066 40.800 0.040 0.000 1.185 3 D HN 0.510 nan 8.370 nan 0.000 0.437 4 A N 3.600 126.356 122.820 -0.107 0.000 2.076 4 A HA -0.156 4.163 4.320 -0.002 0.000 0.220 4 A C 1.747 178.975 177.584 -0.594 0.000 1.160 4 A CA 1.122 52.965 52.037 -0.323 0.000 0.653 4 A CB -0.321 18.464 19.000 -0.358 0.000 0.801 4 A HN 0.658 nan 8.150 nan 0.000 0.455 5 E N -0.317 119.635 120.200 -0.412 0.000 2.250 5 E HA -0.033 4.316 4.350 -0.002 0.000 0.192 5 E C 1.655 178.105 176.600 -0.251 0.000 0.986 5 E CA 0.229 56.391 56.400 -0.396 0.000 0.849 5 E CB -0.132 29.415 29.700 -0.255 0.000 0.797 5 E HN 0.527 nan 8.360 nan 0.000 0.482 6 R N 0.371 120.758 120.500 -0.188 0.000 2.323 6 R HA 0.102 4.441 4.340 -0.002 0.000 0.198 6 R C 1.712 178.010 176.300 -0.003 0.000 0.988 6 R CA 0.309 56.286 56.100 -0.204 0.000 1.041 6 R CB 0.017 30.110 30.300 -0.346 0.000 0.926 6 R HN 0.194 nan 8.270 nan 0.000 0.476 7 L N -0.078 121.113 121.223 -0.053 0.000 2.766 7 L HA 0.182 4.520 4.340 -0.002 0.000 0.242 7 L C 2.072 178.852 176.870 -0.149 0.000 1.136 7 L CA -0.268 54.503 54.840 -0.115 0.000 0.933 7 L CB -0.073 41.853 42.059 -0.223 0.000 1.241 7 L HN -0.139 nan 8.230 nan 0.000 0.522 8 K N 1.542 121.886 120.400 -0.094 0.000 2.097 8 K HA -0.258 4.061 4.320 -0.002 0.000 0.214 8 K C 2.038 178.679 176.600 0.068 0.000 1.052 8 K CA 2.237 58.526 56.287 0.003 0.000 0.932 8 K CB -0.343 32.152 32.500 -0.008 0.000 0.716 8 K HN 0.577 nan 8.250 nan 0.000 0.455 9 H N -0.344 118.711 119.070 -0.024 0.000 2.546 9 H HA -0.021 4.534 4.556 -0.002 0.000 0.277 9 H C 1.916 177.255 175.328 0.018 0.000 1.004 9 H CA 0.618 56.666 56.048 0.001 0.000 1.231 9 H CB -0.510 29.241 29.762 -0.017 0.000 1.382 9 H HN 0.179 nan 8.280 nan 0.000 0.580 10 L N 0.938 121.866 121.223 -0.493 0.000 2.478 10 L HA 0.037 4.376 4.340 -0.002 0.000 0.223 10 L C 0.452 177.265 176.870 -0.095 0.000 1.140 10 L CA 0.078 54.709 54.840 -0.348 0.000 0.842 10 L CB 0.006 41.807 42.059 -0.431 0.000 0.953 10 L HN 0.110 nan 8.230 nan 0.000 0.452 11 I N 1.655 122.217 120.570 -0.013 0.000 2.278 11 I HA 0.107 4.276 4.170 -0.002 0.000 0.300 11 I C 0.121 176.274 176.117 0.061 0.000 1.174 11 I CA 0.165 61.502 61.300 0.060 0.000 1.347 11 I CB -0.108 37.965 38.000 0.120 0.000 1.473 11 I HN -0.225 nan 8.210 nan 0.000 0.595 12 V N 5.084 125.032 119.914 0.057 0.000 2.630 12 V HA 0.372 4.491 4.120 -0.002 0.000 0.305 12 V C 0.663 176.797 176.094 0.066 0.000 1.046 12 V CA -0.613 61.725 62.300 0.063 0.000 0.934 12 V CB 2.060 33.922 31.823 0.065 0.000 1.003 12 V HN 0.613 nan 8.190 nan 0.000 0.451 13 T N 6.265 120.857 114.554 0.064 0.000 2.749 13 T HA 0.350 4.699 4.350 -0.002 0.000 0.295 13 T C -2.323 172.416 174.700 0.066 0.000 0.936 13 T CA -0.640 61.498 62.100 0.062 0.000 1.060 13 T CB 1.049 69.951 68.868 0.057 0.000 0.904 13 T HN 0.558 nan 8.240 nan 0.000 0.500 14 P HA 0.416 nan 4.420 nan 0.000 0.284 14 P C -0.913 176.432 177.300 0.075 0.000 1.253 14 P CA -0.477 62.668 63.100 0.075 0.000 0.800 14 P CB 1.026 32.779 31.700 0.089 0.000 0.961 15 S N 0.324 116.065 115.700 0.068 0.000 2.588 15 S HA 0.813 5.282 4.470 -0.002 0.000 0.269 15 S C -0.106 174.530 174.600 0.060 0.000 1.157 15 S CA -0.009 58.236 58.200 0.075 0.000 0.824 15 S CB 1.282 64.524 63.200 0.070 0.000 1.126 15 S HN 0.944 nan 8.310 nan 0.000 0.464 16 G N 0.526 109.378 108.800 0.085 0.000 2.582 16 G HA2 0.444 4.403 3.960 -0.002 0.000 0.222 16 G HA3 0.444 4.403 3.960 -0.002 0.000 0.222 16 G C 0.127 175.046 174.900 0.032 0.000 1.311 16 G CA -0.099 45.038 45.100 0.061 0.000 0.915 16 G HN 1.917 nan 8.290 nan 0.000 0.528 17 A N -1.286 121.438 122.820 -0.160 0.000 2.529 17 A HA 0.804 5.123 4.320 -0.002 0.000 0.269 17 A C 2.167 179.081 177.584 -1.117 0.000 1.509 17 A CA 0.996 52.631 52.037 -0.670 0.000 0.857 17 A CB -0.292 18.293 19.000 -0.692 0.000 1.531 17 A HN 2.435 nan 8.150 nan 0.000 0.541 18 G N -1.405 106.308 108.800 -1.811 0.000 2.470 18 G HA2 -0.073 3.885 3.960 -0.002 0.000 0.220 18 G HA3 -0.073 3.885 3.960 -0.002 0.000 0.220 18 G C 1.090 175.731 174.900 -0.432 0.000 1.121 18 G CA 1.283 45.738 45.100 -1.074 0.000 0.766 18 G HN 0.769 nan 8.290 nan 0.000 0.553 19 E N -0.691 119.263 120.200 -0.410 0.000 2.079 19 E HA -0.001 4.347 4.350 -0.002 0.000 0.191 19 E C 2.358 178.794 176.600 -0.274 0.000 0.961 19 E CA 0.303 56.564 56.400 -0.231 0.000 0.823 19 E CB -0.138 29.476 29.700 -0.142 0.000 0.789 19 E HN 0.416 nan 8.360 nan 0.000 0.459 20 Q N 1.189 120.769 119.800 -0.367 0.000 2.124 20 Q HA -0.223 4.116 4.340 -0.002 0.000 0.202 20 Q C 1.941 177.858 176.000 -0.138 0.000 0.977 20 Q CA 1.594 57.211 55.803 -0.311 0.000 0.850 20 Q CB -0.035 28.559 28.738 -0.239 0.000 0.901 20 Q HN 0.066 nan 8.270 nan 0.000 0.429 21 N N -0.734 117.900 118.700 -0.111 0.000 2.137 21 N HA -0.181 4.558 4.740 -0.002 0.000 0.190 21 N C 1.500 177.029 175.510 0.032 0.000 1.017 21 N CA 1.665 54.714 53.050 -0.002 0.000 0.859 21 N CB 0.038 38.558 38.487 0.056 0.000 1.002 21 N HN 0.227 nan 8.380 nan 0.000 0.428 22 M N -0.106 119.501 119.600 0.011 0.000 2.254 22 M HA 0.045 4.524 4.480 -0.002 0.000 0.265 22 M C 1.904 178.285 176.300 0.136 0.000 1.066 22 M CA 0.738 56.089 55.300 0.085 0.000 1.123 22 M CB -0.771 31.896 32.600 0.112 0.000 1.388 22 M HN 0.253 nan 8.290 nan 0.000 0.425 23 I N -0.202 120.401 120.570 0.055 0.000 2.264 23 I HA -0.214 3.954 4.170 -0.002 0.000 0.248 23 I C 2.426 178.590 176.117 0.080 0.000 1.111 23 I CA 1.417 62.747 61.300 0.049 0.000 1.382 23 I CB -0.782 37.179 38.000 -0.066 0.000 1.060 23 I HN 0.324 nan 8.210 nan 0.000 0.418 24 G N 0.017 108.854 108.800 0.062 0.000 2.408 24 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.215 24 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.215 24 G C 1.716 176.677 174.900 0.101 0.000 1.156 24 G CA 0.192 45.338 45.100 0.076 0.000 0.793 24 G HN 0.254 nan 8.290 nan 0.000 0.535 25 M N 0.703 120.373 119.600 0.117 0.000 2.319 25 M HA -0.012 4.467 4.480 -0.002 0.000 0.265 25 M C 2.504 178.902 176.300 0.164 0.000 1.068 25 M CA 1.284 56.665 55.300 0.135 0.000 1.118 25 M CB -0.218 32.472 32.600 0.151 0.000 1.395 25 M HN 0.180 nan 8.290 nan 0.000 0.435 26 T N 1.942 116.617 114.554 0.201 0.000 2.580 26 T HA -0.108 4.241 4.350 -0.002 0.000 0.265 26 T C -0.881 173.980 174.700 0.269 0.000 1.063 26 T CA 1.976 64.255 62.100 0.297 0.000 1.170 26 T CB -1.607 67.484 68.868 0.373 0.000 0.863 26 T HN 0.381 nan 8.240 nan 0.000 0.418 27 P HA -0.055 nan 4.420 nan 0.000 0.218 27 P C 1.398 178.726 177.300 0.047 0.000 1.148 27 P CA 1.349 64.507 63.100 0.097 0.000 0.822 27 P CB -0.357 31.372 31.700 0.048 0.000 0.784 28 T N 0.089 114.691 114.554 0.080 0.000 2.737 28 T HA -0.061 4.287 4.350 -0.002 0.000 0.265 28 T C 2.048 176.811 174.700 0.104 0.000 1.038 28 T CA 1.149 63.297 62.100 0.080 0.000 1.144 28 T CB -1.055 67.865 68.868 0.088 0.000 0.866 28 T HN -0.125 nan 8.240 nan 0.000 0.434 29 V N 1.288 121.279 119.914 0.128 0.000 2.255 29 V HA -0.149 3.970 4.120 -0.002 0.000 0.247 29 V C 2.389 178.558 176.094 0.125 0.000 1.051 29 V CA 1.523 63.906 62.300 0.138 0.000 1.018 29 V CB -0.546 31.383 31.823 0.175 0.000 0.641 29 V HN 0.348 nan 8.190 nan 0.000 0.445 30 I N 0.036 120.659 120.570 0.088 0.000 2.394 30 I HA -0.114 4.055 4.170 -0.002 0.000 0.251 30 I C 2.324 178.465 176.117 0.040 0.000 1.136 30 I CA 1.416 62.712 61.300 -0.005 0.000 1.425 30 I CB -0.552 37.368 38.000 -0.132 0.000 1.079 30 I HN 0.196 nan 8.210 nan 0.000 0.425 31 A N -0.356 122.446 122.820 -0.030 0.000 1.845 31 A HA -0.181 4.138 4.320 -0.002 0.000 0.215 31 A C 2.388 180.036 177.584 0.108 0.000 1.195 31 A CA 2.246 54.235 52.037 -0.080 0.000 0.616 31 A CB -1.308 17.634 19.000 -0.098 0.000 0.832 31 A HN 0.246 nan 8.150 nan 0.000 0.443 32 V N -0.152 119.888 119.914 0.210 0.000 2.282 32 V HA -0.343 3.775 4.120 -0.002 0.000 0.249 32 V C 2.515 178.798 176.094 0.315 0.000 1.057 32 V CA 2.743 65.262 62.300 0.366 0.000 1.032 32 V CB -1.111 30.891 31.823 0.297 0.000 0.645 32 V HN 0.867 nan 8.190 nan 0.000 0.447 33 H N -1.146 118.008 119.070 0.141 0.000 2.353 33 H HA -0.272 4.282 4.556 -0.002 0.000 0.298 33 H C 2.078 177.480 175.328 0.124 0.000 1.103 33 H CA 2.572 58.683 56.048 0.105 0.000 1.293 33 H CB -0.288 29.498 29.762 0.040 0.000 1.372 33 H HN 0.556 nan 8.280 nan 0.000 0.501 34 Y N 0.212 120.519 120.300 0.012 0.000 2.243 34 Y HA -0.034 4.515 4.550 -0.002 0.000 0.293 34 Y C 2.082 177.941 175.900 -0.068 0.000 1.124 34 Y CA 1.327 59.404 58.100 -0.038 0.000 1.159 34 Y CB -0.192 38.277 38.460 0.016 0.000 1.008 34 Y HN 0.198 nan 8.280 nan 0.000 0.527 35 L N -0.031 121.145 121.223 -0.078 0.000 2.275 35 L HA -0.161 4.177 4.340 -0.002 0.000 0.215 35 L C 1.665 178.431 176.870 -0.173 0.000 1.119 35 L CA 1.053 55.696 54.840 -0.328 0.000 0.790 35 L CB -0.472 41.147 42.059 -0.733 0.000 0.919 35 L HN 0.194 nan 8.230 nan 0.000 0.443 36 D N 0.013 120.471 120.400 0.097 0.000 2.097 36 D HA -0.178 4.461 4.640 -0.002 0.000 0.197 36 D C 2.132 178.420 176.300 -0.019 0.000 0.984 36 D CA 1.011 55.117 54.000 0.176 0.000 0.826 36 D CB 0.154 41.032 40.800 0.129 0.000 0.973 36 D HN 0.154 nan 8.370 nan 0.000 0.460 37 E N -0.357 119.738 120.200 -0.175 0.000 2.072 37 E HA -0.077 4.272 4.350 -0.002 0.000 0.190 37 E C 1.716 178.208 176.600 -0.180 0.000 0.982 37 E CA 1.399 57.686 56.400 -0.189 0.000 0.803 37 E CB -0.148 29.400 29.700 -0.253 0.000 0.755 37 E HN 0.317 nan 8.360 nan 0.000 0.453 38 T N -1.627 112.747 114.554 -0.300 0.000 3.148 38 T HA 0.027 4.376 4.350 -0.002 0.000 0.253 38 T C 0.171 174.800 174.700 -0.119 0.000 1.134 38 T CA 0.573 62.534 62.100 -0.231 0.000 1.051 38 T CB -0.434 68.202 68.868 -0.387 0.000 0.959 38 T HN 0.298 nan 8.240 nan 0.000 0.525 39 E N 0.554 120.708 120.200 -0.076 0.000 2.722 39 E HA -0.273 4.075 4.350 -0.002 0.000 0.265 39 E C 0.441 177.047 176.600 0.010 0.000 1.081 39 E CA 0.689 57.097 56.400 0.013 0.000 0.781 39 E CB -1.911 27.796 29.700 0.012 0.000 1.372 39 E HN 0.704 nan 8.360 nan 0.000 0.423 40 Q N -1.069 118.675 119.800 -0.093 0.000 2.329 40 Q HA -0.009 4.329 4.340 -0.002 0.000 0.208 40 Q C 0.999 176.959 176.000 -0.067 0.000 0.934 40 Q CA 0.191 55.937 55.803 -0.095 0.000 0.951 40 Q CB -0.072 28.579 28.738 -0.144 0.000 1.017 40 Q HN 0.491 nan 8.270 nan 0.000 0.490 41 W N 0.841 122.181 121.300 0.066 0.000 2.518 41 W HA -0.053 4.606 4.660 -0.002 0.000 0.273 41 W C 2.209 178.759 176.519 0.051 0.000 1.247 41 W CA 0.137 57.519 57.345 0.062 0.000 1.288 41 W CB 0.454 29.914 29.460 0.001 0.000 1.107 41 W HN 0.203 nan 8.180 nan 0.000 0.586 42 E N 1.118 121.462 120.200 0.240 0.000 2.051 42 E HA -0.225 4.124 4.350 -0.002 0.000 0.192 42 E C 1.847 178.529 176.600 0.136 0.000 0.991 42 E CA 1.358 57.848 56.400 0.150 0.000 0.799 42 E CB -0.071 29.685 29.700 0.092 0.000 0.748 42 E HN 0.152 nan 8.360 nan 0.000 0.449 43 K N 0.284 120.753 120.400 0.116 0.000 1.963 43 K HA -0.138 4.181 4.320 -0.002 0.000 0.216 43 K C 2.199 178.912 176.600 0.189 0.000 1.045 43 K CA 1.708 58.056 56.287 0.102 0.000 0.954 43 K CB -1.016 31.512 32.500 0.046 0.000 0.732 43 K HN 0.128 nan 8.250 nan 0.000 0.442 44 F N -0.152 119.792 119.950 -0.010 0.000 2.087 44 F HA -0.152 4.374 4.527 -0.002 0.000 0.299 44 F C 0.609 176.470 175.800 0.101 0.000 1.100 44 F CA 1.112 59.109 58.000 -0.005 0.000 1.226 44 F CB 0.105 39.011 39.000 -0.158 0.000 0.983 44 F HN 0.391 nan 8.300 nan 0.000 0.479 45 G N 0.965 109.953 108.800 0.312 0.000 2.897 45 G HA2 -0.096 3.863 3.960 -0.002 0.000 0.392 45 G HA3 -0.096 3.863 3.960 -0.002 0.000 0.392 45 G C -0.101 174.892 174.900 0.155 0.000 1.263 45 G CA -0.206 44.996 45.100 0.170 0.000 1.185 45 G HN 0.272 nan 8.290 nan 0.000 0.573 46 L N 1.907 123.202 121.223 0.120 0.000 2.189 46 L HA -0.128 4.210 4.340 -0.002 0.000 0.214 46 L C 2.518 179.310 176.870 -0.129 0.000 1.097 46 L CA 3.315 58.145 54.840 -0.017 0.000 0.764 46 L CB -0.519 41.522 42.059 -0.029 0.000 0.900 46 L HN 0.889 nan 8.230 nan 0.000 0.436 47 E N 0.209 120.368 120.200 -0.070 0.000 2.077 47 E HA -0.237 4.111 4.350 -0.002 0.000 0.193 47 E C 1.915 178.436 176.600 -0.131 0.000 0.989 47 E CA 1.414 57.761 56.400 -0.089 0.000 0.800 47 E CB -0.485 29.189 29.700 -0.044 0.000 0.746 47 E HN 0.396 nan 8.360 nan 0.000 0.452 48 K N 0.144 120.457 120.400 -0.144 0.000 2.459 48 K HA 0.100 4.418 4.320 -0.002 0.000 0.193 48 K C 2.051 178.526 176.600 -0.209 0.000 1.030 48 K CA 0.249 56.435 56.287 -0.169 0.000 1.026 48 K CB 0.027 32.348 32.500 -0.299 0.000 0.809 48 K HN 0.067 nan 8.250 nan 0.000 0.504 49 R N 0.998 121.205 120.500 -0.488 0.000 2.090 49 R HA -0.145 4.193 4.340 -0.002 0.000 0.228 49 R C 2.204 178.217 176.300 -0.479 0.000 1.110 49 R CA 1.223 56.747 56.100 -0.960 0.000 0.973 49 R CB 0.125 29.355 30.300 -1.784 0.000 0.869 49 R HN -0.006 nan 8.270 nan 0.000 0.440 50 Q N 0.017 119.618 119.800 -0.333 0.000 2.124 50 Q HA -0.062 4.276 4.340 -0.002 0.000 0.202 50 Q C 1.751 177.666 176.000 -0.140 0.000 0.977 50 Q CA 2.181 57.858 55.803 -0.210 0.000 0.850 50 Q CB -0.639 28.003 28.738 -0.160 0.000 0.901 50 Q HN 0.432 nan 8.270 nan 0.000 0.429 51 G N -0.167 108.562 108.800 -0.118 0.000 2.404 51 G HA2 -0.149 3.809 3.960 -0.002 0.000 0.215 51 G HA3 -0.149 3.809 3.960 -0.002 0.000 0.215 51 G C 1.499 176.376 174.900 -0.038 0.000 1.174 51 G CA 0.923 45.986 45.100 -0.062 0.000 0.780 51 G HN 0.528 nan 8.290 nan 0.000 0.537 52 A N 0.513 123.312 122.820 -0.036 0.000 1.883 52 A HA -0.003 4.315 4.320 -0.002 0.000 0.217 52 A C 2.362 179.945 177.584 -0.000 0.000 1.186 52 A CA 1.582 53.634 52.037 0.024 0.000 0.624 52 A CB -0.528 18.542 19.000 0.116 0.000 0.822 52 A HN 0.303 nan 8.150 nan 0.000 0.444 53 L N -0.056 121.130 121.223 -0.061 0.000 2.043 53 L HA -0.179 4.160 4.340 -0.002 0.000 0.212 53 L C 2.425 179.270 176.870 -0.041 0.000 1.075 53 L CA 1.959 56.760 54.840 -0.066 0.000 0.752 53 L CB -0.715 41.272 42.059 -0.120 0.000 0.891 53 L HN 0.371 nan 8.230 nan 0.000 0.432 54 E N -0.756 119.422 120.200 -0.037 0.000 2.150 54 E HA -0.142 4.207 4.350 -0.002 0.000 0.193 54 E C 2.350 178.955 176.600 0.008 0.000 0.985 54 E CA 0.814 57.203 56.400 -0.018 0.000 0.814 54 E CB -0.187 29.501 29.700 -0.020 0.000 0.752 54 E HN 0.461 nan 8.360 nan 0.000 0.466 55 L N 0.347 121.581 121.223 0.017 0.000 2.027 55 L HA -0.146 4.192 4.340 -0.002 0.000 0.206 55 L C 2.543 179.442 176.870 0.049 0.000 1.074 55 L CA 0.899 55.762 54.840 0.039 0.000 0.745 55 L CB -0.473 41.615 42.059 0.048 0.000 0.898 55 L HN 0.100 nan 8.230 nan 0.000 0.433 56 I N 0.098 120.692 120.570 0.040 0.000 2.151 56 I HA -0.362 3.807 4.170 -0.002 0.000 0.243 56 I C 2.731 178.871 176.117 0.040 0.000 1.080 56 I CA 1.568 62.893 61.300 0.041 0.000 1.339 56 I CB -0.384 37.627 38.000 0.018 0.000 1.039 56 I HN 0.281 nan 8.210 nan 0.000 0.409 57 K N 1.328 121.740 120.400 0.020 0.000 2.147 57 K HA -0.236 4.083 4.320 -0.002 0.000 0.205 57 K C 2.230 178.892 176.600 0.104 0.000 1.049 57 K CA 1.430 57.746 56.287 0.048 0.000 0.936 57 K CB -0.008 32.499 32.500 0.012 0.000 0.722 57 K HN 0.166 nan 8.250 nan 0.000 0.446 58 K N -0.265 120.178 120.400 0.072 0.000 2.057 58 K HA -0.086 4.233 4.320 -0.002 0.000 0.206 58 K C 2.034 178.687 176.600 0.088 0.000 1.050 58 K CA 1.405 57.733 56.287 0.069 0.000 0.935 58 K CB -0.256 32.277 32.500 0.055 0.000 0.715 58 K HN 0.286 nan 8.250 nan 0.000 0.439 59 G N 0.290 109.154 108.800 0.106 0.000 2.440 59 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.218 59 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.218 59 G C 1.381 176.379 174.900 0.164 0.000 1.154 59 G CA 1.032 46.212 45.100 0.134 0.000 0.767 59 G HN 0.451 nan 8.290 nan 0.000 0.552 60 Y N 2.024 122.322 120.300 -0.003 0.000 2.114 60 Y HA -0.135 4.413 4.550 -0.002 0.000 0.284 60 Y C 3.021 178.922 175.900 0.002 0.000 1.143 60 Y CA 2.295 60.333 58.100 -0.104 0.000 1.135 60 Y CB -0.606 37.671 38.460 -0.305 0.000 0.980 60 Y HN 0.181 nan 8.280 nan 0.000 0.499 61 T N 0.780 115.250 114.554 -0.140 0.000 2.746 61 T HA -0.205 4.143 4.350 -0.002 0.000 0.267 61 T C 1.738 176.369 174.700 -0.115 0.000 1.039 61 T CA 1.798 63.776 62.100 -0.203 0.000 1.142 61 T CB -0.292 68.556 68.868 -0.033 0.000 0.866 61 T HN 0.467 nan 8.240 nan 0.000 0.444 62 Q N 0.580 120.377 119.800 -0.005 0.000 2.084 62 Q HA -0.178 4.161 4.340 -0.002 0.000 0.202 62 Q C 2.504 178.583 176.000 0.130 0.000 0.978 62 Q CA 1.349 57.186 55.803 0.057 0.000 0.844 62 Q CB -0.238 28.574 28.738 0.124 0.000 0.898 62 Q HN 0.360 nan 8.270 nan 0.000 0.426 63 Q N 0.962 120.874 119.800 0.187 0.000 2.234 63 Q HA -0.113 4.225 4.340 -0.002 0.000 0.206 63 Q C 1.737 177.946 176.000 0.348 0.000 0.980 63 Q CA 1.181 57.188 55.803 0.341 0.000 0.869 63 Q CB -0.167 28.761 28.738 0.318 0.000 0.912 63 Q HN 0.399 nan 8.270 nan 0.000 0.436 64 L N -0.568 120.713 121.223 0.097 0.000 2.265 64 L HA -0.111 4.227 4.340 -0.002 0.000 0.215 64 L C 2.127 178.950 176.870 -0.079 0.000 1.117 64 L CA 0.774 55.631 54.840 0.030 0.000 0.782 64 L CB -0.657 41.306 42.059 -0.160 0.000 0.914 64 L HN 0.276 nan 8.230 nan 0.000 0.441 65 A N -0.462 122.215 122.820 -0.238 0.000 2.125 65 A HA -0.130 4.189 4.320 -0.002 0.000 0.219 65 A C 1.502 178.720 177.584 -0.610 0.000 1.156 65 A CA 1.203 52.937 52.037 -0.506 0.000 0.671 65 A CB -0.486 18.058 19.000 -0.760 0.000 0.794 65 A HN 0.412 nan 8.150 nan 0.000 0.459 66 F N -0.853 119.131 119.950 0.058 0.000 2.653 66 F HA 0.292 4.818 4.527 -0.002 0.000 0.304 66 F C 0.960 176.683 175.800 -0.129 0.000 1.092 66 F CA -0.452 57.574 58.000 0.044 0.000 1.279 66 F CB 0.138 39.211 39.000 0.121 0.000 1.044 66 F HN 0.017 nan 8.300 nan 0.000 0.564 67 R N 2.463 122.849 120.500 -0.190 0.000 2.288 67 R HA 0.138 4.476 4.340 -0.002 0.000 0.330 67 R C 0.041 176.086 176.300 -0.425 0.000 1.069 67 R CA -0.008 55.669 56.100 -0.705 0.000 0.941 67 R CB 0.314 30.332 30.300 -0.471 0.000 0.998 67 R HN 0.333 nan 8.270 nan 0.000 0.452 68 Q N 4.721 124.247 119.800 -0.457 0.000 2.318 68 Q HA 0.133 4.472 4.340 -0.002 0.000 0.222 68 Q C -1.689 174.163 176.000 -0.246 0.000 1.003 68 Q CA -1.883 53.758 55.803 -0.271 0.000 0.936 68 Q CB 0.608 29.205 28.738 -0.235 0.000 1.204 68 Q HN 0.468 nan 8.270 nan 0.000 0.524 69 P HA -0.155 nan 4.420 nan 0.000 0.222 69 P C 1.022 178.264 177.300 -0.097 0.000 1.147 69 P CA 1.316 64.353 63.100 -0.104 0.000 0.790 69 P CB 0.136 31.801 31.700 -0.057 0.000 0.780 70 S N -2.624 112.998 115.700 -0.129 0.000 2.515 70 S HA 0.009 4.478 4.470 -0.002 0.000 0.231 70 S C 1.205 175.702 174.600 -0.171 0.000 0.987 70 S CA 0.746 58.891 58.200 -0.092 0.000 0.936 70 S CB -0.889 62.244 63.200 -0.111 0.000 0.766 70 S HN 0.023 nan 8.310 nan 0.000 0.528 71 S N -0.566 114.968 115.700 -0.276 0.000 2.765 71 S HA -0.129 4.340 4.470 -0.002 0.000 0.266 71 S C 0.475 174.756 174.600 -0.532 0.000 1.302 71 S CA 0.551 58.567 58.200 -0.306 0.000 1.274 71 S CB -2.084 61.066 63.200 -0.084 0.000 1.559 71 S HN 1.272 nan 8.310 nan 0.000 0.658 72 A N 0.027 122.349 122.820 -0.831 0.000 2.257 72 A HA 0.781 5.099 4.320 -0.002 0.000 0.289 72 A C -0.272 176.814 177.584 -0.830 0.000 1.095 72 A CA 0.003 51.393 52.037 -1.079 0.000 0.836 72 A CB 0.326 18.036 19.000 -2.150 0.000 1.111 72 A HN 0.290 nan 8.150 nan 0.000 0.497 73 F N -0.966 118.737 119.950 -0.412 0.000 2.546 73 F HA 0.704 5.230 4.527 -0.002 0.000 0.320 73 F C 0.560 176.283 175.800 -0.128 0.000 1.076 73 F CA 0.248 58.134 58.000 -0.190 0.000 0.928 73 F CB 2.379 41.297 39.000 -0.137 0.000 1.189 73 F HN 0.811 nan 8.300 nan 0.000 0.465 74 A N 0.642 123.530 122.820 0.113 0.000 2.583 74 A HA 0.746 5.064 4.320 -0.002 0.000 0.289 74 A C 0.278 177.832 177.584 -0.050 0.000 1.151 74 A CA -0.142 51.929 52.037 0.056 0.000 0.695 74 A CB 0.653 19.687 19.000 0.057 0.000 1.290 74 A HN 0.935 nan 8.150 nan 0.000 0.419 75 A N -0.443 122.267 122.820 -0.182 0.000 1.940 75 A HA 0.353 4.672 4.320 -0.002 0.000 0.219 75 A C 0.313 177.376 177.584 -0.868 0.000 1.176 75 A CA 1.631 53.305 52.037 -0.605 0.000 0.631 75 A CB -0.497 18.100 19.000 -0.672 0.000 0.814 75 A HN 0.832 nan 8.150 nan 0.000 0.446 76 F N -3.085 116.894 119.950 0.049 0.000 2.599 76 F HA 0.413 4.938 4.527 -0.003 0.000 0.311 76 F C 1.018 176.918 175.800 0.167 0.000 1.076 76 F CA -0.537 57.560 58.000 0.161 0.000 0.937 76 F CB 1.737 40.802 39.000 0.108 0.000 1.282 76 F HN -0.096 nan 8.300 nan 0.000 0.460 77 V N -1.105 119.035 119.914 0.378 0.000 3.078 77 V HA -0.039 4.080 4.120 -0.002 0.000 0.265 77 V C 1.036 177.215 176.094 0.142 0.000 1.122 77 V CA 1.450 63.867 62.300 0.194 0.000 1.141 77 V CB -0.813 31.081 31.823 0.119 0.000 0.735 77 V HN 0.792 nan 8.190 nan 0.000 0.498 78 K N 0.373 120.877 120.400 0.174 0.000 2.372 78 K HA 0.285 4.604 4.320 -0.002 0.000 0.200 78 K C 0.836 177.511 176.600 0.126 0.000 1.022 78 K CA -0.233 56.121 56.287 0.112 0.000 1.125 78 K CB 0.330 32.870 32.500 0.067 0.000 0.855 78 K HN 0.479 nan 8.250 nan 0.000 0.524 79 R N 0.998 121.607 120.500 0.181 0.000 2.474 79 R HA 0.414 4.753 4.340 -0.002 0.000 0.295 79 R C -0.814 175.557 176.300 0.118 0.000 0.980 79 R CA -0.407 55.792 56.100 0.166 0.000 0.934 79 R CB 1.189 31.632 30.300 0.239 0.000 1.101 79 R HN 0.009 nan 8.270 nan 0.000 0.469 80 A N 5.694 128.578 122.820 0.106 0.000 2.498 80 A HA 0.263 4.582 4.320 -0.002 0.000 0.239 80 A C -2.056 175.594 177.584 0.110 0.000 1.068 80 A CA -1.142 50.958 52.037 0.106 0.000 0.766 80 A CB -0.176 18.892 19.000 0.114 0.000 1.003 80 A HN 0.588 nan 8.150 nan 0.000 0.497 81 P HA 0.065 nan 4.420 nan 0.000 0.268 81 P C -0.195 177.218 177.300 0.188 0.000 1.205 81 P CA 0.135 63.256 63.100 0.036 0.000 0.771 81 P CB 0.875 32.461 31.700 -0.190 0.000 0.858 82 S N 1.710 117.515 115.700 0.174 0.000 2.499 82 S HA 0.203 4.672 4.470 -0.002 0.000 0.279 82 S C 1.357 176.194 174.600 0.394 0.000 1.219 82 S CA -0.331 58.031 58.200 0.271 0.000 1.062 82 S CB 0.051 63.394 63.200 0.238 0.000 0.978 82 S HN 0.385 nan 8.310 nan 0.000 0.489 83 T N 4.366 119.194 114.554 0.457 0.000 2.708 83 T HA -0.122 4.227 4.350 -0.002 0.000 0.266 83 T C 1.171 176.090 174.700 0.366 0.000 1.037 83 T CA 1.733 64.111 62.100 0.464 0.000 1.146 83 T CB -0.445 68.608 68.868 0.308 0.000 0.865 83 T HN 0.888 nan 8.240 nan 0.000 0.435 84 W N 1.230 122.632 121.300 0.170 0.000 2.381 84 W HA 0.015 4.674 4.660 -0.001 0.000 0.301 84 W C 1.921 178.550 176.519 0.184 0.000 1.205 84 W CA 0.387 57.815 57.345 0.137 0.000 1.285 84 W CB -0.385 29.046 29.460 -0.048 0.000 1.133 84 W HN 0.142 nan 8.180 nan 0.000 0.521 85 L N 0.540 122.033 121.223 0.449 0.000 2.056 85 L HA -0.113 4.225 4.340 -0.002 0.000 0.207 85 L C 2.277 179.141 176.870 -0.010 0.000 1.078 85 L CA 2.653 57.650 54.840 0.263 0.000 0.749 85 L CB -1.273 40.959 42.059 0.288 0.000 0.901 85 L HN -0.106 nan 8.230 nan 0.000 0.433 86 T N -0.002 114.600 114.554 0.080 0.000 2.720 86 T HA -0.168 4.181 4.350 -0.002 0.000 0.268 86 T C 1.889 176.538 174.700 -0.085 0.000 1.037 86 T CA 1.416 63.553 62.100 0.062 0.000 1.144 86 T CB -0.538 68.433 68.868 0.172 0.000 0.864 86 T HN 0.527 nan 8.240 nan 0.000 0.444 87 A N 0.177 122.941 122.820 -0.093 0.000 1.969 87 A HA -0.050 4.269 4.320 -0.002 0.000 0.218 87 A C 2.085 179.430 177.584 -0.399 0.000 1.169 87 A CA 1.199 53.088 52.037 -0.246 0.000 0.635 87 A CB -0.829 18.027 19.000 -0.239 0.000 0.810 87 A HN 0.557 nan 8.150 nan 0.000 0.445 88 Y N 0.470 120.424 120.300 -0.576 0.000 2.220 88 Y HA -0.114 4.435 4.550 -0.002 0.000 0.291 88 Y C 2.363 177.917 175.900 -0.578 0.000 1.129 88 Y CA 1.430 59.145 58.100 -0.642 0.000 1.161 88 Y CB -0.400 37.522 38.460 -0.898 0.000 0.997 88 Y HN 0.061 nan 8.280 nan 0.000 0.522 89 V N -0.878 118.628 119.914 -0.680 0.000 2.282 89 V HA -0.345 3.774 4.120 -0.002 0.000 0.249 89 V C 2.394 177.923 176.094 -0.942 0.000 1.057 89 V CA 1.885 63.556 62.300 -1.048 0.000 1.032 89 V CB -1.011 29.971 31.823 -1.401 0.000 0.645 89 V HN 0.312 nan 8.190 nan 0.000 0.447 90 V N -0.355 119.210 119.914 -0.582 0.000 2.343 90 V HA -0.296 3.823 4.120 -0.002 0.000 0.247 90 V C 2.482 178.396 176.094 -0.301 0.000 1.051 90 V CA 2.267 64.363 62.300 -0.340 0.000 1.036 90 V CB -0.685 31.004 31.823 -0.222 0.000 0.654 90 V HN 0.524 nan 8.190 nan 0.000 0.451 91 K N -0.056 120.089 120.400 -0.425 0.000 2.009 91 K HA -0.167 4.151 4.320 -0.002 0.000 0.210 91 K C 2.097 178.503 176.600 -0.324 0.000 1.049 91 K CA 1.835 57.890 56.287 -0.386 0.000 0.929 91 K CB -0.260 31.916 32.500 -0.539 0.000 0.714 91 K HN 0.371 nan 8.250 nan 0.000 0.440 92 V N 1.133 120.713 119.914 -0.557 0.000 2.307 92 V HA -0.223 3.895 4.120 -0.002 0.000 0.245 92 V C 2.298 178.456 176.094 0.106 0.000 1.045 92 V CA 1.535 63.668 62.300 -0.278 0.000 1.024 92 V CB -0.598 30.949 31.823 -0.460 0.000 0.651 92 V HN 0.187 nan 8.190 nan 0.000 0.449 93 F N 1.069 120.908 119.950 -0.185 0.000 2.171 93 F HA -0.136 4.390 4.527 -0.002 0.000 0.300 93 F C 2.713 178.463 175.800 -0.084 0.000 1.090 93 F CA 1.340 59.278 58.000 -0.104 0.000 1.293 93 F CB -1.401 37.557 39.000 -0.071 0.000 1.013 93 F HN 0.107 nan 8.300 nan 0.000 0.486 94 S N 0.078 115.842 115.700 0.108 0.000 2.382 94 S HA -0.150 4.319 4.470 -0.002 0.000 0.228 94 S C 1.984 176.606 174.600 0.037 0.000 1.027 94 S CA 0.789 59.017 58.200 0.047 0.000 0.991 94 S CB -0.462 62.743 63.200 0.008 0.000 0.823 94 S HN 0.163 nan 8.310 nan 0.000 0.469 95 L N 0.738 121.991 121.223 0.050 0.000 2.465 95 L HA 0.163 4.502 4.340 -0.002 0.000 0.224 95 L C 2.038 178.924 176.870 0.025 0.000 1.145 95 L CA 0.812 55.654 54.840 0.004 0.000 0.834 95 L CB -0.576 41.445 42.059 -0.064 0.000 0.944 95 L HN 0.307 nan 8.230 nan 0.000 0.451 96 A N -1.478 121.356 122.820 0.023 0.000 2.303 96 A HA 0.118 4.437 4.320 -0.002 0.000 0.217 96 A C 2.077 179.610 177.584 -0.085 0.000 1.205 96 A CA 0.639 52.661 52.037 -0.024 0.000 0.875 96 A CB -0.417 18.548 19.000 -0.057 0.000 0.910 96 A HN 0.202 nan 8.150 nan 0.000 0.501 97 V N 0.141 120.016 119.914 -0.064 0.000 2.594 97 V HA -0.211 3.908 4.120 -0.002 0.000 0.253 97 V C 1.618 177.671 176.094 -0.068 0.000 1.069 97 V CA 2.183 64.431 62.300 -0.087 0.000 1.082 97 V CB -1.044 30.750 31.823 -0.047 0.000 0.680 97 V HN 0.726 nan 8.190 nan 0.000 0.469 98 N N 0.490 119.172 118.700 -0.029 0.000 2.412 98 N HA 0.058 4.797 4.740 -0.002 0.000 0.184 98 N C 1.473 176.963 175.510 -0.033 0.000 1.101 98 N CA 1.070 54.108 53.050 -0.021 0.000 0.881 98 N CB 0.055 38.550 38.487 0.013 0.000 0.969 98 N HN 0.580 nan 8.380 nan 0.000 0.459 99 L N 0.016 121.212 121.223 -0.045 0.000 2.286 99 L HA 0.390 4.729 4.340 -0.002 0.000 0.203 99 L C 1.216 178.027 176.870 -0.098 0.000 1.068 99 L CA 0.359 55.165 54.840 -0.056 0.000 0.811 99 L CB -0.109 41.936 42.059 -0.024 0.000 0.989 99 L HN 0.133 nan 8.230 nan 0.000 0.467 100 I N -3.925 116.560 120.570 -0.142 0.000 3.354 100 I HA 0.702 4.871 4.170 -0.002 0.000 0.316 100 I C -0.619 175.356 176.117 -0.236 0.000 1.182 100 I CA -1.275 59.915 61.300 -0.183 0.000 0.942 100 I CB 1.904 39.770 38.000 -0.224 0.000 1.299 100 I HN -0.231 nan 8.210 nan 0.000 0.473 101 A N 3.429 126.103 122.820 -0.243 0.000 2.410 101 A HA 0.544 4.862 4.320 -0.002 0.000 0.292 101 A C -0.308 177.016 177.584 -0.433 0.000 1.232 101 A CA -0.129 51.765 52.037 -0.239 0.000 0.893 101 A CB -0.548 18.370 19.000 -0.137 0.000 1.131 101 A HN 0.461 nan 8.150 nan 0.000 0.530 102 I N 3.105 123.443 120.570 -0.388 0.000 2.312 102 I HA 0.135 4.304 4.170 -0.002 0.000 0.290 102 I C 0.057 176.094 176.117 -0.134 0.000 1.008 102 I CA -0.526 60.496 61.300 -0.463 0.000 1.226 102 I CB 1.264 39.048 38.000 -0.360 0.000 1.371 102 I HN 0.610 nan 8.210 nan 0.000 0.468 103 D N 4.426 124.843 120.400 0.029 0.000 2.382 103 D HA 0.025 4.664 4.640 -0.002 0.000 0.259 103 D C 1.091 177.456 176.300 0.107 0.000 1.224 103 D CA 0.515 54.575 54.000 0.100 0.000 0.894 103 D CB 1.097 42.000 40.800 0.172 0.000 1.127 103 D HN 0.410 nan 8.370 nan 0.000 0.487 104 S N 2.929 118.668 115.700 0.065 0.000 2.383 104 S HA -0.183 4.286 4.470 -0.002 0.000 0.229 104 S C 1.718 176.370 174.600 0.087 0.000 1.030 104 S CA 0.845 59.085 58.200 0.068 0.000 1.002 104 S CB 0.002 63.227 63.200 0.041 0.000 0.829 104 S HN 0.576 nan 8.310 nan 0.000 0.467 105 Q N 0.631 120.481 119.800 0.083 0.000 2.170 105 Q HA -0.022 4.317 4.340 -0.002 0.000 0.203 105 Q C 2.345 178.409 176.000 0.107 0.000 0.976 105 Q CA 0.911 56.762 55.803 0.079 0.000 0.858 105 Q CB -0.974 27.801 28.738 0.061 0.000 0.907 105 Q HN 0.451 nan 8.270 nan 0.000 0.433 106 V N 0.857 120.864 119.914 0.154 0.000 2.358 106 V HA -0.208 3.911 4.120 -0.002 0.000 0.246 106 V C 2.254 178.493 176.094 0.242 0.000 1.047 106 V CA 1.212 63.643 62.300 0.219 0.000 1.035 106 V CB -0.535 31.493 31.823 0.341 0.000 0.658 106 V HN 0.187 nan 8.190 nan 0.000 0.452 107 L N -0.249 121.110 121.223 0.227 0.000 2.005 107 L HA -0.137 4.201 4.340 -0.002 0.000 0.207 107 L C 2.382 179.325 176.870 0.121 0.000 1.072 107 L CA 2.161 57.111 54.840 0.182 0.000 0.744 107 L CB -0.758 41.395 42.059 0.157 0.000 0.895 107 L HN 0.372 nan 8.230 nan 0.000 0.433 108 c N -0.634 118.028 118.600 0.103 0.000 2.446 108 c HA 0.058 4.626 4.570 -0.002 0.000 0.279 108 c C 2.711 176.858 174.090 0.095 0.000 1.366 108 c CA 0.334 56.712 56.329 0.082 0.000 1.763 108 c CB -1.803 40.745 42.510 0.064 0.000 1.929 108 c HN 0.723 nan 8.230 nan 0.000 0.509 109 G N 0.620 109.481 108.800 0.102 0.000 2.408 109 G HA2 0.026 3.984 3.960 -0.002 0.000 0.217 109 G HA3 0.026 3.984 3.960 -0.002 0.000 0.217 109 G C 1.851 176.836 174.900 0.142 0.000 1.150 109 G CA 0.963 46.125 45.100 0.103 0.000 0.776 109 G HN 0.581 nan 8.290 nan 0.000 0.542 110 A N 0.300 123.209 122.820 0.149 0.000 1.877 110 A HA 0.069 4.388 4.320 -0.002 0.000 0.216 110 A C 2.592 180.313 177.584 0.228 0.000 1.186 110 A CA 1.776 53.928 52.037 0.191 0.000 0.620 110 A CB -0.735 18.378 19.000 0.189 0.000 0.822 110 A HN 0.233 nan 8.150 nan 0.000 0.443 111 V N 0.498 120.497 119.914 0.141 0.000 2.332 111 V HA -0.283 3.836 4.120 -0.002 0.000 0.248 111 V C 2.590 178.766 176.094 0.137 0.000 1.055 111 V CA 2.445 64.806 62.300 0.102 0.000 1.038 111 V CB -0.624 31.232 31.823 0.055 0.000 0.651 111 V HN 0.707 nan 8.190 nan 0.000 0.450 112 K N -1.311 119.178 120.400 0.149 0.000 2.097 112 K HA -0.248 4.071 4.320 -0.002 0.000 0.205 112 K C 2.054 178.760 176.600 0.178 0.000 1.050 112 K CA 1.775 58.144 56.287 0.136 0.000 0.938 112 K CB -0.280 32.289 32.500 0.115 0.000 0.718 112 K HN 0.564 nan 8.250 nan 0.000 0.442 113 W N 1.844 123.170 121.300 0.044 0.000 2.335 113 W HA -0.206 4.453 4.660 -0.003 0.000 0.311 113 W C 1.533 178.100 176.519 0.080 0.000 1.213 113 W CA 1.524 58.898 57.345 0.049 0.000 1.274 113 W CB -0.316 29.166 29.460 0.037 0.000 1.148 113 W HN 0.007 nan 8.180 nan 0.000 0.498 114 L N 0.184 121.530 121.223 0.205 0.000 2.012 114 L HA -0.281 4.058 4.340 -0.002 0.000 0.210 114 L C 2.496 179.434 176.870 0.114 0.000 1.073 114 L CA 1.819 56.681 54.840 0.036 0.000 0.748 114 L CB -0.942 41.164 42.059 0.077 0.000 0.891 114 L HN 0.030 nan 8.230 nan 0.000 0.431 115 I N -0.645 120.009 120.570 0.139 0.000 2.226 115 I HA -0.307 3.862 4.170 -0.002 0.000 0.245 115 I C 2.326 178.431 176.117 -0.020 0.000 1.100 115 I CA 1.322 62.691 61.300 0.115 0.000 1.374 115 I CB -0.143 37.911 38.000 0.091 0.000 1.057 115 I HN 0.243 nan 8.210 nan 0.000 0.413 116 L N -0.240 120.948 121.223 -0.058 0.000 2.341 116 L HA -0.055 4.284 4.340 -0.002 0.000 0.214 116 L C 2.114 178.882 176.870 -0.170 0.000 1.115 116 L CA 1.013 55.799 54.840 -0.089 0.000 0.820 116 L CB -0.149 41.886 42.059 -0.041 0.000 0.944 116 L HN 0.303 nan 8.230 nan 0.000 0.452 117 E N -1.000 119.009 120.200 -0.318 0.000 2.391 117 E HA 0.040 4.388 4.350 -0.002 0.000 0.206 117 E C 1.157 177.543 176.600 -0.357 0.000 0.851 117 E CA 0.091 56.258 56.400 -0.389 0.000 1.059 117 E CB 0.599 29.881 29.700 -0.695 0.000 1.065 117 E HN 0.143 nan 8.360 nan 0.000 0.512 118 K N 0.861 121.043 120.400 -0.363 0.000 2.374 118 K HA 0.186 4.505 4.320 -0.002 0.000 0.202 118 K C 0.470 177.000 176.600 -0.118 0.000 1.040 118 K CA 0.038 56.201 56.287 -0.208 0.000 1.085 118 K CB 1.010 33.378 32.500 -0.221 0.000 0.873 118 K HN 0.055 nan 8.250 nan 0.000 0.539 119 Q N 1.692 121.324 119.800 -0.279 0.000 2.278 119 Q HA 0.125 4.464 4.340 -0.002 0.000 0.257 119 Q C -0.532 175.222 176.000 -0.411 0.000 0.928 119 Q CA -0.420 54.981 55.803 -0.670 0.000 0.932 119 Q CB 0.857 29.048 28.738 -0.913 0.000 1.221 119 Q HN -0.236 nan 8.270 nan 0.000 0.434 120 K N 3.883 124.043 120.400 -0.400 0.000 2.107 120 K HA 0.185 4.504 4.320 -0.002 0.000 0.251 120 K C -1.866 174.592 176.600 -0.236 0.000 1.012 120 K CA -1.976 54.153 56.287 -0.263 0.000 0.920 120 K CB 0.400 32.758 32.500 -0.235 0.000 1.033 120 K HN 0.455 nan 8.250 nan 0.000 0.478 121 P HA -0.141 nan 4.420 nan 0.000 0.221 121 P C 0.199 177.436 177.300 -0.105 0.000 1.145 121 P CA 1.221 64.250 63.100 -0.118 0.000 0.795 121 P CB 0.163 31.816 31.700 -0.078 0.000 0.775 122 D N -2.296 118.037 120.400 -0.111 0.000 2.328 122 D HA 0.131 4.769 4.640 -0.002 0.000 0.221 122 D C 1.398 177.645 176.300 -0.088 0.000 1.072 122 D CA 0.381 54.353 54.000 -0.046 0.000 0.850 122 D CB -0.763 40.061 40.800 0.040 0.000 0.922 122 D HN 0.207 nan 8.370 nan 0.000 0.516 123 G N -0.511 108.154 108.800 -0.225 0.000 2.194 123 G HA2 -0.262 3.696 3.960 -0.002 0.000 0.236 123 G HA3 -0.262 3.696 3.960 -0.002 0.000 0.236 123 G C 0.202 174.805 174.900 -0.495 0.000 0.987 123 G CA 0.065 44.994 45.100 -0.285 0.000 0.635 123 G HN 0.367 nan 8.290 nan 0.000 0.520 124 V N 1.509 121.045 119.914 -0.630 0.000 2.637 124 V HA 0.508 4.626 4.120 -0.002 0.000 0.296 124 V C 0.528 176.296 176.094 -0.543 0.000 1.046 124 V CA 0.148 62.023 62.300 -0.707 0.000 1.066 124 V CB 0.729 32.079 31.823 -0.787 0.000 0.968 124 V HN 0.201 nan 8.190 nan 0.000 0.483 125 F N 3.270 123.106 119.950 -0.190 0.000 2.421 125 F HA 0.532 5.058 4.527 -0.002 0.000 0.337 125 F C 0.341 176.101 175.800 -0.068 0.000 1.105 125 F CA -0.141 57.800 58.000 -0.100 0.000 1.049 125 F CB 1.413 40.394 39.000 -0.031 0.000 1.139 125 F HN 0.424 nan 8.300 nan 0.000 0.479 126 Q N 2.171 122.051 119.800 0.133 0.000 2.356 126 Q HA 0.333 4.672 4.340 -0.002 0.000 0.270 126 Q C -1.377 174.690 176.000 0.112 0.000 1.058 126 Q CA -1.036 54.812 55.803 0.075 0.000 0.802 126 Q CB 2.036 30.773 28.738 -0.002 0.000 1.303 126 Q HN 0.586 nan 8.270 nan 0.000 0.444 127 E N 2.309 122.577 120.200 0.114 0.000 2.167 127 E HA 0.113 4.462 4.350 -0.002 0.000 0.284 127 E C -0.753 175.907 176.600 0.099 0.000 1.016 127 E CA 0.093 56.574 56.400 0.135 0.000 0.817 127 E CB 0.887 30.662 29.700 0.125 0.000 1.080 127 E HN 0.542 nan 8.360 nan 0.000 0.397 128 D N 3.292 123.763 120.400 0.119 0.000 2.407 128 D HA 0.196 4.835 4.640 -0.002 0.000 0.208 128 D C -0.518 175.844 176.300 0.102 0.000 1.083 128 D CA 0.226 54.283 54.000 0.095 0.000 0.844 128 D CB 0.766 41.621 40.800 0.092 0.000 0.967 128 D HN 0.355 nan 8.370 nan 0.000 0.506 129 A N 1.766 124.661 122.820 0.125 0.000 3.007 129 A HA 0.467 4.785 4.320 -0.002 0.000 0.314 129 A C -2.778 174.866 177.584 0.099 0.000 1.153 129 A CA -1.047 51.056 52.037 0.110 0.000 0.780 129 A CB 0.831 19.910 19.000 0.132 0.000 1.258 129 A HN -0.212 nan 8.150 nan 0.000 0.460 130 P HA 0.184 nan 4.420 nan 0.000 0.267 130 P C 0.601 177.906 177.300 0.008 0.000 1.201 130 P CA 0.081 63.191 63.100 0.017 0.000 0.775 130 P CB 0.609 32.295 31.700 -0.024 0.000 0.854 131 V N 1.054 120.948 119.914 -0.034 0.000 2.843 131 V HA 0.071 4.190 4.120 -0.002 0.000 0.305 131 V C 1.482 177.541 176.094 -0.058 0.000 1.065 131 V CA 0.113 62.395 62.300 -0.031 0.000 1.116 131 V CB -0.280 31.501 31.823 -0.070 0.000 0.968 131 V HN 0.435 nan 8.190 nan 0.000 0.487 132 I N 1.712 122.266 120.570 -0.027 0.000 2.226 132 I HA -0.117 4.052 4.170 -0.002 0.000 0.245 132 I C 1.501 177.520 176.117 -0.164 0.000 1.100 132 I CA 1.249 62.497 61.300 -0.086 0.000 1.374 132 I CB -0.477 37.467 38.000 -0.094 0.000 1.057 132 I HN 0.719 nan 8.210 nan 0.000 0.413 133 H N 3.114 122.123 119.070 -0.102 0.000 2.998 133 H HA 0.093 4.647 4.556 -0.002 0.000 0.241 133 H C 0.856 176.061 175.328 -0.205 0.000 1.852 133 H CA -0.087 55.888 56.048 -0.123 0.000 1.419 133 H CB 0.310 29.997 29.762 -0.125 0.000 1.793 133 H HN 0.392 nan 8.280 nan 0.000 0.553 134 Q N 1.155 120.882 119.800 -0.121 0.000 2.297 134 Q HA -0.151 4.188 4.340 -0.002 0.000 0.208 134 Q C 1.908 177.782 176.000 -0.209 0.000 0.981 134 Q CA 0.863 56.548 55.803 -0.197 0.000 0.876 134 Q CB 0.195 28.848 28.738 -0.141 0.000 0.921 134 Q HN 0.747 nan 8.270 nan 0.000 0.446 135 E N 0.444 120.550 120.200 -0.158 0.000 2.347 135 E HA -0.177 4.172 4.350 -0.002 0.000 0.196 135 E C 1.735 178.190 176.600 -0.243 0.000 1.008 135 E CA 0.851 57.124 56.400 -0.211 0.000 0.852 135 E CB -0.449 28.979 29.700 -0.454 0.000 0.783 135 E HN 0.552 nan 8.360 nan 0.000 0.505 136 M N 0.394 119.834 119.600 -0.266 0.000 2.595 136 M HA 0.193 4.671 4.480 -0.002 0.000 0.248 136 M C 1.931 177.996 176.300 -0.392 0.000 1.119 136 M CA 0.771 55.910 55.300 -0.268 0.000 1.079 136 M CB -0.454 32.017 32.600 -0.216 0.000 1.472 136 M HN 0.121 nan 8.290 nan 0.000 0.501 137 I N -2.268 117.961 120.570 -0.568 0.000 3.875 137 I HA 0.539 4.708 4.170 -0.002 0.000 0.329 137 I C 0.990 176.881 176.117 -0.376 0.000 1.295 137 I CA 0.059 60.902 61.300 -0.761 0.000 1.129 137 I CB -0.656 36.553 38.000 -1.319 0.000 1.008 137 I HN 0.420 nan 8.210 nan 0.000 0.413 138 G N 1.982 110.654 108.800 -0.213 0.000 2.582 138 G HA2 -0.380 3.579 3.960 -0.002 0.000 0.288 138 G HA3 -0.380 3.579 3.960 -0.002 0.000 0.288 138 G C 0.867 175.377 174.900 -0.650 0.000 1.247 138 G CA 0.267 45.291 45.100 -0.127 0.000 0.972 138 G HN 0.611 nan 8.290 nan 0.000 0.557 139 G N -0.420 107.868 108.800 -0.853 0.000 2.586 139 G HA2 0.144 4.103 3.960 -0.002 0.000 0.215 139 G HA3 0.144 4.103 3.960 -0.002 0.000 0.215 139 G C 1.735 175.689 174.900 -1.576 0.000 1.128 139 G CA 1.082 45.045 45.100 -1.895 0.000 0.774 139 G HN 0.686 nan 8.290 nan 0.000 0.543 140 L N -0.330 120.389 121.223 -0.840 0.000 2.465 140 L HA 0.074 4.412 4.340 -0.002 0.000 0.224 140 L C 2.861 179.453 176.870 -0.463 0.000 1.145 140 L CA 0.368 54.913 54.840 -0.491 0.000 0.834 140 L CB -0.166 41.703 42.059 -0.316 0.000 0.944 140 L HN 0.271 nan 8.230 nan 0.000 0.451 141 R N 0.763 120.943 120.500 -0.532 0.000 2.075 141 R HA -0.170 4.168 4.340 -0.002 0.000 0.232 141 R C 0.953 177.111 176.300 -0.237 0.000 1.126 141 R CA 0.643 56.539 56.100 -0.341 0.000 0.963 141 R CB -0.164 29.993 30.300 -0.239 0.000 0.858 141 R HN 0.352 nan 8.270 nan 0.000 0.435 142 N N 0.538 119.071 118.700 -0.277 0.000 2.292 142 N HA -0.126 4.613 4.740 -0.002 0.000 0.258 142 N C 0.106 175.539 175.510 -0.128 0.000 1.261 142 N CA 0.064 53.022 53.050 -0.153 0.000 0.845 142 N CB 0.534 38.922 38.487 -0.165 0.000 1.064 142 N HN 0.229 nan 8.380 nan 0.000 0.471 143 N N 2.610 121.269 118.700 -0.069 0.000 2.000 143 N HA -0.192 4.547 4.740 -0.002 0.000 0.197 143 N C -0.369 175.120 175.510 -0.034 0.000 1.076 143 N CA 1.258 54.279 53.050 -0.048 0.000 0.869 143 N CB -0.462 38.009 38.487 -0.026 0.000 1.068 143 N HN 0.637 nan 8.380 nan 0.000 0.426 144 N N 1.941 120.631 118.700 -0.016 0.000 2.138 144 N HA -0.056 4.682 4.740 -0.002 0.000 0.271 144 N C -0.677 174.844 175.510 0.018 0.000 1.272 144 N CA 0.704 53.757 53.050 0.004 0.000 0.819 144 N CB -0.084 38.408 38.487 0.008 0.000 1.052 144 N HN 0.274 nan 8.380 nan 0.000 0.479 145 E N -1.175 119.047 120.200 0.037 0.000 2.468 145 E HA -0.308 4.040 4.350 -0.002 0.000 0.264 145 E C 0.435 177.083 176.600 0.080 0.000 1.069 145 E CA 0.748 57.187 56.400 0.065 0.000 0.768 145 E CB -1.069 28.669 29.700 0.062 0.000 1.332 145 E HN 0.798 nan 8.360 nan 0.000 0.398 146 K N -0.359 120.078 120.400 0.062 0.000 2.062 146 K HA -0.131 4.188 4.320 -0.002 0.000 0.205 146 K C 1.276 177.934 176.600 0.097 0.000 1.051 146 K CA 1.487 57.808 56.287 0.056 0.000 0.941 146 K CB 0.129 32.643 32.500 0.024 0.000 0.719 146 K HN -0.018 nan 8.250 nan 0.000 0.440 147 D N 0.861 121.327 120.400 0.111 0.000 2.123 147 D HA -0.135 4.503 4.640 -0.002 0.000 0.196 147 D C 2.022 178.452 176.300 0.216 0.000 0.992 147 D CA 1.328 55.397 54.000 0.115 0.000 0.833 147 D CB -0.074 40.797 40.800 0.117 0.000 0.954 147 D HN 0.233 nan 8.370 nan 0.000 0.455 148 M N 0.289 120.068 119.600 0.298 0.000 2.156 148 M HA -0.014 4.465 4.480 -0.002 0.000 0.264 148 M C 2.298 178.734 176.300 0.228 0.000 1.067 148 M CA 0.734 56.228 55.300 0.324 0.000 1.131 148 M CB -0.800 31.935 32.600 0.225 0.000 1.368 148 M HN -0.038 nan 8.290 nan 0.000 0.416 149 A N 0.053 122.986 122.820 0.188 0.000 1.897 149 A HA -0.125 4.193 4.320 -0.002 0.000 0.215 149 A C 2.155 179.870 177.584 0.219 0.000 1.181 149 A CA 1.174 53.326 52.037 0.192 0.000 0.620 149 A CB -0.790 18.335 19.000 0.208 0.000 0.821 149 A HN 0.408 nan 8.150 nan 0.000 0.443 150 L N -0.350 120.998 121.223 0.207 0.000 2.109 150 L HA -0.048 4.291 4.340 -0.002 0.000 0.207 150 L C 2.371 179.408 176.870 0.279 0.000 1.086 150 L CA 2.649 57.643 54.840 0.256 0.000 0.760 150 L CB -0.971 41.213 42.059 0.208 0.000 0.910 150 L HN 0.340 nan 8.230 nan 0.000 0.437 151 T N -0.046 114.659 114.554 0.252 0.000 2.746 151 T HA -0.156 4.192 4.350 -0.002 0.000 0.267 151 T C 1.905 176.744 174.700 0.232 0.000 1.039 151 T CA 1.376 63.654 62.100 0.297 0.000 1.142 151 T CB -0.493 68.508 68.868 0.223 0.000 0.866 151 T HN 0.521 nan 8.240 nan 0.000 0.444 152 A N 0.968 123.901 122.820 0.189 0.000 1.898 152 A HA 0.002 4.321 4.320 -0.002 0.000 0.216 152 A C 2.011 179.637 177.584 0.071 0.000 1.181 152 A CA 1.265 53.360 52.037 0.098 0.000 0.620 152 A CB -0.982 18.050 19.000 0.053 0.000 0.819 152 A HN 0.469 nan 8.150 nan 0.000 0.442 153 F N 0.854 120.800 119.950 -0.006 0.000 2.069 153 F HA -0.190 4.336 4.527 -0.002 0.000 0.298 153 F C 2.254 178.003 175.800 -0.084 0.000 1.113 153 F CA 2.178 60.175 58.000 -0.005 0.000 1.214 153 F CB -0.349 38.702 39.000 0.085 0.000 0.978 153 F HN 0.034 nan 8.300 nan 0.000 0.474 154 V N 0.322 120.201 119.914 -0.058 0.000 2.358 154 V HA -0.265 3.854 4.120 -0.002 0.000 0.246 154 V C 2.343 178.213 176.094 -0.373 0.000 1.047 154 V CA 1.635 63.711 62.300 -0.374 0.000 1.035 154 V CB -0.887 30.528 31.823 -0.680 0.000 0.658 154 V HN 0.437 nan 8.190 nan 0.000 0.452 155 L N 0.142 121.256 121.223 -0.181 0.000 2.043 155 L HA -0.184 4.154 4.340 -0.002 0.000 0.212 155 L C 2.166 178.940 176.870 -0.160 0.000 1.075 155 L CA 1.921 56.702 54.840 -0.098 0.000 0.752 155 L CB -0.587 41.474 42.059 0.002 0.000 0.891 155 L HN 0.238 nan 8.230 nan 0.000 0.432 156 I N -1.274 119.182 120.570 -0.190 0.000 2.264 156 I HA -0.320 3.849 4.170 -0.002 0.000 0.248 156 I C 2.362 178.359 176.117 -0.200 0.000 1.111 156 I CA 1.445 62.636 61.300 -0.183 0.000 1.382 156 I CB -0.368 37.587 38.000 -0.075 0.000 1.060 156 I HN 0.220 nan 8.210 nan 0.000 0.418 157 S N 0.634 116.143 115.700 -0.317 0.000 2.368 157 S HA -0.058 4.411 4.470 -0.002 0.000 0.224 157 S C 1.970 176.451 174.600 -0.198 0.000 1.029 157 S CA 1.037 59.056 58.200 -0.302 0.000 0.988 157 S CB -0.261 62.679 63.200 -0.433 0.000 0.838 157 S HN 0.321 nan 8.310 nan 0.000 0.462 158 L N 1.284 122.393 121.223 -0.190 0.000 2.012 158 L HA -0.210 4.128 4.340 -0.002 0.000 0.210 158 L C 2.686 179.508 176.870 -0.080 0.000 1.073 158 L CA 1.382 56.155 54.840 -0.112 0.000 0.748 158 L CB -0.675 41.336 42.059 -0.079 0.000 0.891 158 L HN 0.345 nan 8.230 nan 0.000 0.431 159 Q N -0.341 119.402 119.800 -0.094 0.000 2.124 159 Q HA -0.261 4.078 4.340 -0.002 0.000 0.202 159 Q C 2.129 178.094 176.000 -0.058 0.000 0.977 159 Q CA 1.573 57.328 55.803 -0.080 0.000 0.850 159 Q CB -0.062 28.606 28.738 -0.118 0.000 0.901 159 Q HN 0.333 nan 8.270 nan 0.000 0.429 160 E N 0.249 120.411 120.200 -0.062 0.000 2.150 160 E HA -0.103 4.245 4.350 -0.002 0.000 0.193 160 E C 1.287 177.872 176.600 -0.026 0.000 0.985 160 E CA 1.250 57.630 56.400 -0.035 0.000 0.814 160 E CB 0.003 29.675 29.700 -0.046 0.000 0.752 160 E HN 0.349 nan 8.360 nan 0.000 0.466 161 A N -0.239 122.559 122.820 -0.036 0.000 2.308 161 A HA 0.122 4.440 4.320 -0.002 0.000 0.217 161 A C 1.808 179.388 177.584 -0.007 0.000 1.216 161 A CA 0.495 52.522 52.037 -0.016 0.000 0.864 161 A CB -0.219 18.770 19.000 -0.020 0.000 0.902 161 A HN 0.144 nan 8.150 nan 0.000 0.499 162 K N 0.614 121.005 120.400 -0.014 0.000 2.009 162 K HA -0.211 4.107 4.320 -0.002 0.000 0.210 162 K C 1.153 177.753 176.600 -0.001 0.000 1.049 162 K CA 1.996 58.279 56.287 -0.008 0.000 0.929 162 K CB -0.173 32.318 32.500 -0.015 0.000 0.714 162 K HN 0.288 nan 8.250 nan 0.000 0.440 163 D N 0.576 120.975 120.400 -0.001 0.000 2.123 163 D HA -0.174 4.464 4.640 -0.002 0.000 0.196 163 D C 1.919 178.223 176.300 0.006 0.000 0.992 163 D CA 1.377 55.379 54.000 0.003 0.000 0.833 163 D CB -0.099 40.703 40.800 0.004 0.000 0.954 163 D HN 0.342 nan 8.370 nan 0.000 0.455 164 I N -0.213 120.362 120.570 0.009 0.000 2.353 164 I HA -0.189 3.980 4.170 -0.002 0.000 0.248 164 I C 1.908 178.035 176.117 0.017 0.000 1.119 164 I CA 0.646 61.954 61.300 0.013 0.000 1.417 164 I CB 0.176 38.186 38.000 0.017 0.000 1.078 164 I HN 0.036 nan 8.210 nan 0.000 0.421 165 c N -0.321 118.290 118.600 0.018 0.000 2.912 165 c HA 0.059 4.628 4.570 -0.002 0.000 0.274 165 c C 2.472 176.575 174.090 0.021 0.000 1.248 165 c CA -0.399 55.944 56.329 0.024 0.000 1.694 165 c CB -0.539 41.989 42.510 0.029 0.000 2.024 165 c HN 0.467 nan 8.230 nan 0.000 0.605 166 E N 2.186 122.395 120.200 0.014 0.000 2.077 166 E HA -0.266 4.083 4.350 -0.002 0.000 0.193 166 E C 1.900 178.508 176.600 0.013 0.000 0.989 166 E CA 1.837 58.245 56.400 0.012 0.000 0.800 166 E CB 0.061 29.765 29.700 0.007 0.000 0.746 166 E HN 0.824 nan 8.360 nan 0.000 0.452 167 E N 0.330 120.538 120.200 0.013 0.000 2.401 167 E HA -0.229 4.119 4.350 -0.002 0.000 0.199 167 E C 1.608 178.217 176.600 0.015 0.000 1.023 167 E CA 1.524 57.931 56.400 0.012 0.000 0.859 167 E CB -0.193 29.513 29.700 0.010 0.000 0.780 167 E HN 0.469 nan 8.360 nan 0.000 0.523 168 Q N -0.224 119.587 119.800 0.019 0.000 2.164 168 Q HA 0.224 4.563 4.340 -0.002 0.000 0.226 168 Q C -0.173 175.843 176.000 0.026 0.000 0.813 168 Q CA -0.054 55.762 55.803 0.022 0.000 0.978 168 Q CB 1.143 29.896 28.738 0.025 0.000 1.149 168 Q HN 0.151 nan 8.270 nan 0.000 0.489 169 V N 2.046 121.976 119.914 0.026 0.000 2.384 169 V HA 0.173 4.292 4.120 -0.002 0.000 0.257 169 V C 0.464 176.571 176.094 0.022 0.000 0.969 169 V CA -0.516 61.801 62.300 0.029 0.000 0.910 169 V CB 0.275 32.121 31.823 0.038 0.000 1.150 169 V HN 0.312 nan 8.190 nan 0.000 0.481 170 N N 1.714 120.424 118.700 0.017 0.000 2.104 170 N HA -0.175 4.564 4.740 -0.002 0.000 0.190 170 N C 1.859 177.375 175.510 0.010 0.000 1.024 170 N CA 1.596 54.653 53.050 0.012 0.000 0.853 170 N CB 0.096 38.589 38.487 0.009 0.000 1.008 170 N HN 0.691 nan 8.380 nan 0.000 0.424 171 S N 0.660 116.367 115.700 0.012 0.000 2.653 171 S HA -0.015 4.453 4.470 -0.002 0.000 0.233 171 S C 1.601 176.210 174.600 0.015 0.000 0.970 171 S CA 0.082 58.288 58.200 0.009 0.000 0.947 171 S CB -0.110 63.094 63.200 0.006 0.000 0.771 171 S HN 0.196 nan 8.310 nan 0.000 0.538 172 L N 2.540 123.774 121.223 0.018 0.000 2.027 172 L HA 0.172 4.511 4.340 -0.002 0.000 0.206 172 L C -1.186 175.695 176.870 0.018 0.000 1.074 172 L CA 1.431 56.285 54.840 0.024 0.000 0.745 172 L CB -1.449 40.623 42.059 0.022 0.000 0.898 172 L HN 0.116 nan 8.230 nan 0.000 0.433 173 P HA -0.083 nan 4.420 nan 0.000 0.219 173 P C 1.519 178.820 177.300 0.002 0.000 1.146 173 P CA 1.667 64.768 63.100 0.001 0.000 0.808 173 P CB -0.315 31.384 31.700 -0.003 0.000 0.779 174 G N -0.936 107.866 108.800 0.004 0.000 2.408 174 G HA2 -0.184 3.774 3.960 -0.002 0.000 0.215 174 G HA3 -0.184 3.774 3.960 -0.002 0.000 0.215 174 G C 1.810 176.711 174.900 0.003 0.000 1.156 174 G CA 0.794 45.894 45.100 -0.001 0.000 0.793 174 G HN 0.286 nan 8.290 nan 0.000 0.535 175 S N 0.253 115.963 115.700 0.016 0.000 2.368 175 S HA -0.058 4.411 4.470 -0.002 0.000 0.225 175 S C 2.409 177.045 174.600 0.060 0.000 1.030 175 S CA 1.015 59.235 58.200 0.033 0.000 0.999 175 S CB -0.290 62.959 63.200 0.081 0.000 0.844 175 S HN 0.349 nan 8.310 nan 0.000 0.459 176 I N 1.593 122.195 120.570 0.053 0.000 2.163 176 I HA -0.203 3.966 4.170 -0.002 0.000 0.243 176 I C 2.780 178.912 176.117 0.024 0.000 1.085 176 I CA 1.776 63.102 61.300 0.043 0.000 1.347 176 I CB -0.974 37.031 38.000 0.008 0.000 1.044 176 I HN 0.507 nan 8.210 nan 0.000 0.408 177 T N -0.743 113.815 114.554 0.008 0.000 2.746 177 T HA -0.234 4.115 4.350 -0.002 0.000 0.267 177 T C 1.837 176.542 174.700 0.008 0.000 1.039 177 T CA 1.402 63.501 62.100 -0.001 0.000 1.142 177 T CB -0.348 68.516 68.868 -0.008 0.000 0.866 177 T HN 0.067 nan 8.240 nan 0.000 0.444 178 K N 2.356 122.759 120.400 0.006 0.000 2.147 178 K HA 0.166 4.485 4.320 -0.002 0.000 0.205 178 K C 2.331 178.947 176.600 0.027 0.000 1.049 178 K CA 1.387 57.675 56.287 0.002 0.000 0.936 178 K CB -1.003 31.475 32.500 -0.036 0.000 0.722 178 K HN 0.438 nan 8.250 nan 0.000 0.446 179 A N -0.127 122.719 122.820 0.043 0.000 1.897 179 A HA 0.058 4.376 4.320 -0.002 0.000 0.215 179 A C 2.427 180.088 177.584 0.128 0.000 1.181 179 A CA 1.597 53.694 52.037 0.100 0.000 0.620 179 A CB -1.252 17.865 19.000 0.195 0.000 0.821 179 A HN 0.451 nan 8.150 nan 0.000 0.443 180 G N 0.101 108.941 108.800 0.066 0.000 2.440 180 G HA2 -0.268 3.690 3.960 -0.002 0.000 0.218 180 G HA3 -0.268 3.690 3.960 -0.002 0.000 0.218 180 G C 1.117 176.040 174.900 0.037 0.000 1.154 180 G CA 1.270 46.387 45.100 0.028 0.000 0.767 180 G HN 0.446 nan 8.290 nan 0.000 0.552 181 D N 0.059 120.486 120.400 0.046 0.000 2.104 181 D HA -0.135 4.504 4.640 -0.002 0.000 0.194 181 D C 1.966 178.306 176.300 0.066 0.000 0.994 181 D CA 0.709 54.732 54.000 0.038 0.000 0.830 181 D CB -0.446 40.376 40.800 0.037 0.000 0.959 181 D HN 0.321 nan 8.370 nan 0.000 0.452 182 F N 1.286 121.229 119.950 -0.012 0.000 2.102 182 F HA -0.132 4.394 4.527 -0.003 0.000 0.298 182 F C 2.213 178.029 175.800 0.026 0.000 1.105 182 F CA 1.108 59.109 58.000 0.000 0.000 1.239 182 F CB -0.288 38.708 39.000 -0.008 0.000 0.991 182 F HN -0.116 nan 8.300 nan 0.000 0.474 183 L N 0.085 121.394 121.223 0.143 0.000 2.012 183 L HA -0.262 4.076 4.340 -0.002 0.000 0.210 183 L C 2.540 179.402 176.870 -0.013 0.000 1.073 183 L CA 2.129 57.011 54.840 0.069 0.000 0.748 183 L CB -0.911 41.208 42.059 0.101 0.000 0.891 183 L HN 0.268 nan 8.230 nan 0.000 0.431 184 E N 0.264 120.441 120.200 -0.039 0.000 2.072 184 E HA -0.213 4.136 4.350 -0.002 0.000 0.191 184 E C 2.135 178.707 176.600 -0.047 0.000 0.985 184 E CA 1.075 57.444 56.400 -0.052 0.000 0.801 184 E CB -0.023 29.638 29.700 -0.065 0.000 0.750 184 E HN 0.446 nan 8.360 nan 0.000 0.452 185 A N 0.537 123.297 122.820 -0.099 0.000 2.172 185 A HA -0.092 4.226 4.320 -0.002 0.000 0.216 185 A C 1.435 178.924 177.584 -0.157 0.000 1.154 185 A CA 1.059 53.025 52.037 -0.117 0.000 0.701 185 A CB -0.124 18.799 19.000 -0.128 0.000 0.789 185 A HN 0.285 nan 8.150 nan 0.000 0.465 186 N N -2.824 115.757 118.700 -0.198 0.000 2.143 186 N HA 0.042 4.780 4.740 -0.002 0.000 0.222 186 N C 0.841 176.310 175.510 -0.067 0.000 1.264 186 N CA -0.042 52.888 53.050 -0.200 0.000 0.897 186 N CB 0.124 38.354 38.487 -0.429 0.000 1.092 186 N HN 0.493 nan 8.380 nan 0.000 0.516 187 Y N 2.221 122.451 120.300 -0.117 0.000 2.165 187 Y HA -0.091 4.458 4.550 -0.002 0.000 0.286 187 Y C 2.271 178.155 175.900 -0.026 0.000 1.155 187 Y CA 1.627 59.693 58.100 -0.056 0.000 1.164 187 Y CB 0.106 38.540 38.460 -0.043 0.000 0.978 187 Y HN -0.075 nan 8.280 nan 0.000 0.513 188 M N -0.463 119.164 119.600 0.045 0.000 2.296 188 M HA -0.169 4.310 4.480 -0.002 0.000 0.265 188 M C 1.110 177.371 176.300 -0.065 0.000 1.064 188 M CA 1.353 56.651 55.300 -0.002 0.000 1.109 188 M CB -1.253 31.367 32.600 0.034 0.000 1.396 188 M HN 0.291 nan 8.290 nan 0.000 0.430 189 N N -0.045 118.611 118.700 -0.073 0.000 2.383 189 N HA 0.197 4.935 4.740 -0.002 0.000 0.192 189 N C -0.114 175.348 175.510 -0.079 0.000 1.141 189 N CA -0.001 53.010 53.050 -0.065 0.000 0.851 189 N CB 0.145 38.600 38.487 -0.052 0.000 0.976 189 N HN 0.248 nan 8.380 nan 0.000 0.465 190 L N 0.418 121.561 121.223 -0.132 0.000 2.452 190 L HA 0.124 4.463 4.340 -0.002 0.000 0.267 190 L C 1.234 178.051 176.870 -0.088 0.000 1.188 190 L CA -0.017 54.750 54.840 -0.122 0.000 0.821 190 L CB 0.857 42.788 42.059 -0.214 0.000 1.102 190 L HN 0.153 nan 8.230 nan 0.000 0.470 191 Q N 0.972 120.746 119.800 -0.042 0.000 2.404 191 Q HA 0.208 4.546 4.340 -0.002 0.000 0.262 191 Q C -0.010 175.994 176.000 0.005 0.000 0.846 191 Q CA 0.341 56.132 55.803 -0.021 0.000 0.978 191 Q CB 0.743 29.475 28.738 -0.010 0.000 1.156 191 Q HN 0.542 nan 8.270 nan 0.000 0.548 192 R N 0.683 121.200 120.500 0.028 0.000 2.308 192 R HA 0.322 4.661 4.340 -0.002 0.000 0.305 192 R C 1.045 177.412 176.300 0.111 0.000 1.053 192 R CA -0.055 56.090 56.100 0.075 0.000 0.957 192 R CB 0.884 31.243 30.300 0.098 0.000 1.022 192 R HN -0.045 nan 8.270 nan 0.000 0.461 193 S N 1.710 117.497 115.700 0.144 0.000 2.382 193 S HA -0.206 4.262 4.470 -0.002 0.000 0.228 193 S C 1.557 176.311 174.600 0.258 0.000 1.027 193 S CA 1.124 59.453 58.200 0.213 0.000 0.991 193 S CB -0.305 63.012 63.200 0.195 0.000 0.823 193 S HN 0.668 nan 8.310 nan 0.000 0.469 194 Y N 2.771 123.147 120.300 0.127 0.000 2.097 194 Y HA -0.242 4.307 4.550 -0.002 0.000 0.282 194 Y C 2.538 178.473 175.900 0.058 0.000 1.152 194 Y CA 2.045 60.205 58.100 0.099 0.000 1.136 194 Y CB -0.855 37.639 38.460 0.056 0.000 0.975 194 Y HN 0.212 nan 8.280 nan 0.000 0.498 195 T N -0.645 114.031 114.554 0.204 0.000 2.867 195 T HA -0.146 4.202 4.350 -0.002 0.000 0.268 195 T C 2.026 176.741 174.700 0.024 0.000 1.057 195 T CA 1.318 63.477 62.100 0.099 0.000 1.136 195 T CB -0.706 68.234 68.868 0.120 0.000 0.874 195 T HN 0.213 nan 8.240 nan 0.000 0.466 196 V N 1.631 121.571 119.914 0.043 0.000 2.407 196 V HA -0.161 3.957 4.120 -0.002 0.000 0.248 196 V C 2.864 179.104 176.094 0.244 0.000 1.055 196 V CA 1.737 64.095 62.300 0.097 0.000 1.049 196 V CB -1.080 30.833 31.823 0.150 0.000 0.662 196 V HN 0.556 nan 8.190 nan 0.000 0.455 197 A N -0.603 122.253 122.820 0.060 0.000 1.897 197 A HA -0.097 4.222 4.320 -0.002 0.000 0.215 197 A C 2.221 179.705 177.584 -0.165 0.000 1.181 197 A CA 1.739 53.712 52.037 -0.107 0.000 0.620 197 A CB -0.393 18.428 19.000 -0.298 0.000 0.821 197 A HN 0.486 nan 8.150 nan 0.000 0.443 198 I N -0.761 119.595 120.570 -0.356 0.000 2.333 198 I HA -0.094 4.075 4.170 -0.002 0.000 0.246 198 I C 2.515 178.491 176.117 -0.234 0.000 1.106 198 I CA 1.152 62.104 61.300 -0.580 0.000 1.411 198 I CB -0.079 37.372 38.000 -0.916 0.000 1.082 198 I HN 0.293 nan 8.210 nan 0.000 0.420 199 A N 0.397 123.178 122.820 -0.065 0.000 2.067 199 A HA -0.033 4.286 4.320 -0.002 0.000 0.219 199 A C 2.229 179.815 177.584 0.003 0.000 1.158 199 A CA 1.368 53.440 52.037 0.059 0.000 0.661 199 A CB -1.208 17.934 19.000 0.236 0.000 0.801 199 A HN 0.533 nan 8.150 nan 0.000 0.452 200 G N -1.468 107.328 108.800 -0.005 0.000 2.394 200 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.214 200 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.214 200 G C 1.513 176.190 174.900 -0.372 0.000 1.176 200 G CA 1.117 46.024 45.100 -0.322 0.000 0.786 200 G HN 0.519 nan 8.290 nan 0.000 0.533 201 Y N 2.288 122.383 120.300 -0.342 0.000 2.128 201 Y HA -0.045 4.504 4.550 -0.002 0.000 0.284 201 Y C 2.889 178.684 175.900 -0.174 0.000 1.154 201 Y CA 1.190 59.156 58.100 -0.224 0.000 1.149 201 Y CB -0.753 37.679 38.460 -0.047 0.000 0.976 201 Y HN 0.251 nan 8.280 nan 0.000 0.505 202 A N 0.532 123.173 122.820 -0.299 0.000 1.873 202 A HA -0.218 4.101 4.320 -0.002 0.000 0.218 202 A C 2.436 179.840 177.584 -0.301 0.000 1.193 202 A CA 2.235 54.069 52.037 -0.338 0.000 0.629 202 A CB -1.277 17.621 19.000 -0.170 0.000 0.826 202 A HN 0.560 nan 8.150 nan 0.000 0.447 203 L N -1.092 119.966 121.223 -0.275 0.000 2.027 203 L HA -0.152 4.186 4.340 -0.002 0.000 0.206 203 L C 3.128 179.831 176.870 -0.278 0.000 1.074 203 L CA 0.986 55.659 54.840 -0.277 0.000 0.745 203 L CB -0.614 41.227 42.059 -0.364 0.000 0.898 203 L HN 0.446 nan 8.230 nan 0.000 0.433 204 A N -0.669 121.962 122.820 -0.315 0.000 1.940 204 A HA -0.287 4.032 4.320 -0.002 0.000 0.219 204 A C 2.238 179.698 177.584 -0.206 0.000 1.176 204 A CA 1.716 53.596 52.037 -0.262 0.000 0.631 204 A CB -0.542 18.293 19.000 -0.274 0.000 0.814 204 A HN 0.475 nan 8.150 nan 0.000 0.446 205 Q N -1.321 118.321 119.800 -0.265 0.000 2.226 205 Q HA -0.030 4.309 4.340 -0.002 0.000 0.204 205 Q C 1.470 177.368 176.000 -0.170 0.000 0.975 205 Q CA 1.306 56.966 55.803 -0.239 0.000 0.866 205 Q CB -0.104 28.390 28.738 -0.407 0.000 0.915 205 Q HN 0.762 nan 8.270 nan 0.000 0.440 206 M N -1.202 118.295 119.600 -0.171 0.000 2.505 206 M HA 0.175 4.654 4.480 -0.002 0.000 0.230 206 M C 0.717 176.951 176.300 -0.110 0.000 1.153 206 M CA 0.341 55.567 55.300 -0.124 0.000 0.997 206 M CB 0.796 33.327 32.600 -0.115 0.000 1.606 206 M HN 0.207 nan 8.290 nan 0.000 0.481 207 G N 1.932 110.659 108.800 -0.122 0.000 2.305 207 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.287 207 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.287 207 G C 0.530 175.362 174.900 -0.113 0.000 1.036 207 G CA 0.300 45.335 45.100 -0.108 0.000 0.887 207 G HN 0.594 nan 8.290 nan 0.000 0.505 208 R N -1.409 119.004 120.500 -0.145 0.000 2.577 208 R HA 0.291 4.629 4.340 -0.002 0.000 0.344 208 R C 0.400 176.580 176.300 -0.200 0.000 1.037 208 R CA -0.541 55.471 56.100 -0.146 0.000 1.102 208 R CB 0.605 30.826 30.300 -0.133 0.000 1.313 208 R HN 0.265 nan 8.270 nan 0.000 0.561 209 L N 2.127 123.212 121.223 -0.229 0.000 2.397 209 L HA 0.303 4.642 4.340 -0.002 0.000 0.263 209 L C -0.716 176.053 176.870 -0.169 0.000 1.136 209 L CA 0.269 54.940 54.840 -0.281 0.000 1.019 209 L CB -0.151 41.684 42.059 -0.374 0.000 1.352 209 L HN -0.081 nan 8.230 nan 0.000 0.420 210 K N 1.818 122.144 120.400 -0.123 0.000 2.395 210 K HA 0.828 5.147 4.320 -0.002 0.000 0.245 210 K C 0.518 177.100 176.600 -0.031 0.000 1.017 210 K CA -0.604 55.644 56.287 -0.065 0.000 0.852 210 K CB 1.518 33.983 32.500 -0.057 0.000 1.311 210 K HN 0.448 nan 8.250 nan 0.000 0.452 211 G N 1.527 110.323 108.800 -0.008 0.000 2.611 211 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.301 211 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.301 211 G C -1.385 173.534 174.900 0.032 0.000 1.233 211 G CA 0.364 45.470 45.100 0.010 0.000 0.993 211 G HN 0.526 nan 8.290 nan 0.000 0.553 212 P HA -0.035 nan 4.420 nan 0.000 0.215 212 P C 2.319 179.684 177.300 0.107 0.000 1.153 212 P CA 1.888 65.025 63.100 0.062 0.000 0.853 212 P CB -0.113 31.617 31.700 0.051 0.000 0.788 213 L N -0.801 120.485 121.223 0.104 0.000 1.989 213 L HA -0.175 4.164 4.340 -0.002 0.000 0.211 213 L C 2.725 179.704 176.870 0.181 0.000 1.071 213 L CA 1.562 56.507 54.840 0.173 0.000 0.749 213 L CB -2.002 40.033 42.059 -0.040 0.000 0.890 213 L HN -0.054 nan 8.230 nan 0.000 0.431 214 L N -0.232 121.033 121.223 0.071 0.000 2.079 214 L HA -0.234 4.104 4.340 -0.002 0.000 0.210 214 L C 2.217 179.202 176.870 0.192 0.000 1.081 214 L CA 1.899 56.805 54.840 0.110 0.000 0.752 214 L CB -0.939 41.142 42.059 0.037 0.000 0.896 214 L HN 0.417 nan 8.230 nan 0.000 0.433 215 N N -0.341 118.441 118.700 0.137 0.000 2.106 215 N HA -0.262 4.477 4.740 -0.002 0.000 0.188 215 N C 1.984 177.575 175.510 0.135 0.000 1.029 215 N CA 1.729 54.847 53.050 0.114 0.000 0.848 215 N CB -0.209 38.325 38.487 0.078 0.000 1.007 215 N HN 0.400 nan 8.380 nan 0.000 0.423 216 K N -0.760 119.749 120.400 0.181 0.000 2.044 216 K HA -0.213 4.106 4.320 -0.002 0.000 0.210 216 K C 1.936 178.686 176.600 0.249 0.000 1.049 216 K CA 1.502 57.899 56.287 0.184 0.000 0.927 216 K CB -0.450 32.174 32.500 0.207 0.000 0.713 216 K HN 0.245 nan 8.250 nan 0.000 0.443 217 F N 1.580 121.683 119.950 0.256 0.000 2.046 217 F HA -0.215 4.311 4.527 -0.002 0.000 0.297 217 F C 1.666 177.645 175.800 0.298 0.000 1.123 217 F CA 1.680 59.871 58.000 0.319 0.000 1.199 217 F CB -0.499 38.641 39.000 0.233 0.000 0.972 217 F HN -0.010 nan 8.300 nan 0.000 0.474 218 L N -0.056 121.111 121.223 -0.093 0.000 2.083 218 L HA -0.202 4.137 4.340 -0.002 0.000 0.209 218 L C 2.470 179.217 176.870 -0.206 0.000 1.083 218 L CA 1.858 56.490 54.840 -0.347 0.000 0.752 218 L CB -1.223 40.712 42.059 -0.207 0.000 0.899 218 L HN 0.387 nan 8.230 nan 0.000 0.433 219 T N -5.750 108.749 114.554 -0.091 0.000 3.085 219 T HA -0.062 4.287 4.350 -0.002 0.000 0.263 219 T C 1.637 176.228 174.700 -0.182 0.000 1.127 219 T CA 1.000 63.046 62.100 -0.091 0.000 1.103 219 T CB -0.316 68.535 68.868 -0.028 0.000 0.921 219 T HN 0.149 nan 8.240 nan 0.000 0.510 220 T N 2.155 116.575 114.554 -0.223 0.000 2.995 220 T HA 0.369 4.717 4.350 -0.002 0.000 0.269 220 T C 1.167 175.510 174.700 -0.596 0.000 1.091 220 T CA 0.507 62.450 62.100 -0.263 0.000 1.128 220 T CB -0.473 68.359 68.868 -0.061 0.000 0.891 220 T HN 0.715 nan 8.240 nan 0.000 0.492 221 A N 1.800 124.013 122.820 -1.011 0.000 2.498 221 A HA 0.294 4.613 4.320 -0.002 0.000 0.239 221 A C 0.349 177.534 177.584 -0.665 0.000 1.068 221 A CA -0.024 51.202 52.037 -1.352 0.000 0.766 221 A CB 0.101 18.179 19.000 -1.536 0.000 1.003 221 A HN 0.303 nan 8.150 nan 0.000 0.497 222 K N 1.563 121.620 120.400 -0.572 0.000 2.263 222 K HA 0.285 4.604 4.320 -0.002 0.000 0.272 222 K C -0.793 175.619 176.600 -0.313 0.000 1.033 222 K CA -0.328 55.750 56.287 -0.349 0.000 0.884 222 K CB 0.355 32.697 32.500 -0.264 0.000 1.107 222 K HN 0.748 nan 8.250 nan 0.000 0.460 223 D N 3.458 123.717 120.400 -0.234 0.000 3.076 223 D HA -0.180 4.459 4.640 -0.002 0.000 0.218 223 D C -0.596 175.556 176.300 -0.247 0.000 1.156 223 D CA 1.088 54.972 54.000 -0.193 0.000 0.921 223 D CB -0.605 40.112 40.800 -0.137 0.000 1.113 223 D HN 0.898 nan 8.370 nan 0.000 0.418 224 K N -1.785 118.426 120.400 -0.315 0.000 3.209 224 K HA -0.299 4.020 4.320 -0.002 0.000 0.289 224 K C 0.608 176.994 176.600 -0.357 0.000 1.191 224 K CA 1.514 57.555 56.287 -0.410 0.000 0.851 224 K CB -2.128 30.039 32.500 -0.556 0.000 1.242 224 K HN 0.756 nan 8.250 nan 0.000 0.480 225 N N -0.578 117.936 118.700 -0.309 0.000 2.036 225 N HA 0.020 4.758 4.740 -0.002 0.000 0.228 225 N C -0.283 175.007 175.510 -0.367 0.000 1.368 225 N CA -0.673 52.264 53.050 -0.189 0.000 0.846 225 N CB 0.694 39.128 38.487 -0.088 0.000 1.145 225 N HN 0.291 nan 8.380 nan 0.000 0.502 226 R N -0.751 119.403 120.500 -0.577 0.000 2.664 226 R HA 0.233 4.571 4.340 -0.002 0.000 0.266 226 R C -1.994 174.025 176.300 -0.468 0.000 1.046 226 R CA -0.837 54.849 56.100 -0.690 0.000 0.885 226 R CB 0.641 29.939 30.300 -1.670 0.000 1.254 226 R HN 0.012 nan 8.270 nan 0.000 0.465 227 W N 2.435 123.512 121.300 -0.371 0.000 2.376 227 W HA 0.326 4.985 4.660 -0.002 0.000 0.312 227 W C -0.373 176.062 176.519 -0.140 0.000 1.060 227 W CA -0.316 56.910 57.345 -0.197 0.000 1.221 227 W CB 2.037 31.433 29.460 -0.107 0.000 1.281 227 W HN 0.750 nan 8.180 nan 0.000 0.456 228 E N 1.541 121.769 120.200 0.048 0.000 2.383 228 E HA 0.475 4.824 4.350 -0.002 0.000 0.275 228 E C -1.469 175.183 176.600 0.088 0.000 0.918 228 E CA -0.860 55.586 56.400 0.077 0.000 0.764 228 E CB 2.726 32.438 29.700 0.021 0.000 1.252 228 E HN 0.072 nan 8.360 nan 0.000 0.449 229 D N 1.433 121.909 120.400 0.125 0.000 2.490 229 D HA 0.320 4.959 4.640 -0.002 0.000 0.232 229 D C -2.394 173.956 176.300 0.084 0.000 1.053 229 D CA -1.543 52.520 54.000 0.106 0.000 0.914 229 D CB 1.962 42.849 40.800 0.144 0.000 1.431 229 D HN 0.334 nan 8.370 nan 0.000 0.483 230 P HA 0.260 nan 4.420 nan 0.000 0.265 230 P C 0.152 177.475 177.300 0.040 0.000 1.222 230 P CA 0.321 63.444 63.100 0.039 0.000 0.767 230 P CB 0.565 32.282 31.700 0.028 0.000 0.801 231 G N 2.244 111.054 108.800 0.017 0.000 2.278 231 G HA2 -0.058 3.901 3.960 -0.002 0.000 0.265 231 G HA3 -0.058 3.901 3.960 -0.002 0.000 0.265 231 G C -1.070 173.771 174.900 -0.098 0.000 1.329 231 G CA -0.976 44.108 45.100 -0.027 0.000 1.017 231 G HN 0.551 nan 8.290 nan 0.000 0.472 232 K N 0.944 121.175 120.400 -0.282 0.000 2.543 232 K HA 0.009 4.328 4.320 -0.002 0.000 0.279 232 K C 2.119 178.572 176.600 -0.245 0.000 1.001 232 K CA 1.093 57.123 56.287 -0.429 0.000 1.088 232 K CB 0.467 32.336 32.500 -1.052 0.000 0.863 232 K HN 0.684 nan 8.250 nan 0.000 0.488 233 Q N 3.346 123.074 119.800 -0.120 0.000 2.167 233 Q HA -0.183 4.156 4.340 -0.002 0.000 0.202 233 Q C 1.354 177.349 176.000 -0.009 0.000 0.970 233 Q CA 0.968 56.764 55.803 -0.012 0.000 0.855 233 Q CB -0.084 28.655 28.738 0.002 0.000 0.911 233 Q HN 0.582 nan 8.270 nan 0.000 0.438 234 L N 0.248 121.424 121.223 -0.078 0.000 2.083 234 L HA -0.164 4.175 4.340 -0.002 0.000 0.209 234 L C 2.085 179.056 176.870 0.167 0.000 1.083 234 L CA 1.533 56.350 54.840 -0.039 0.000 0.752 234 L CB -0.831 41.229 42.059 0.001 0.000 0.899 234 L HN 0.275 nan 8.230 nan 0.000 0.433 235 Y N -0.392 119.945 120.300 0.062 0.000 2.274 235 Y HA -0.163 4.386 4.550 -0.002 0.000 0.290 235 Y C 2.458 178.497 175.900 0.232 0.000 1.145 235 Y CA 0.607 58.789 58.100 0.137 0.000 1.203 235 Y CB -1.094 37.401 38.460 0.058 0.000 0.984 235 Y HN 0.350 nan 8.280 nan 0.000 0.533 236 N N -0.261 118.639 118.700 0.334 0.000 2.250 236 N HA -0.094 4.644 4.740 -0.002 0.000 0.181 236 N C 2.071 177.765 175.510 0.306 0.000 1.017 236 N CA 1.102 54.332 53.050 0.301 0.000 0.866 236 N CB -0.609 38.042 38.487 0.273 0.000 0.985 236 N HN 0.178 nan 8.380 nan 0.000 0.429 237 V N 1.817 121.885 119.914 0.257 0.000 2.295 237 V HA -0.202 3.916 4.120 -0.002 0.000 0.246 237 V C 2.439 178.603 176.094 0.117 0.000 1.049 237 V CA 1.666 64.069 62.300 0.171 0.000 1.024 237 V CB -0.526 31.183 31.823 -0.190 0.000 0.648 237 V HN 0.367 nan 8.190 nan 0.000 0.447 238 E N 0.377 120.660 120.200 0.139 0.000 2.031 238 E HA -0.238 4.110 4.350 -0.002 0.000 0.193 238 E C 2.281 179.002 176.600 0.203 0.000 0.994 238 E CA 1.465 57.966 56.400 0.169 0.000 0.800 238 E CB -0.231 29.658 29.700 0.315 0.000 0.752 238 E HN 0.532 nan 8.360 nan 0.000 0.447 239 A N 0.373 123.349 122.820 0.261 0.000 1.883 239 A HA -0.188 4.130 4.320 -0.002 0.000 0.217 239 A C 2.400 180.014 177.584 0.050 0.000 1.186 239 A CA 2.259 54.377 52.037 0.136 0.000 0.624 239 A CB -1.054 18.068 19.000 0.204 0.000 0.822 239 A HN 0.370 nan 8.150 nan 0.000 0.444 240 T N -0.147 114.467 114.554 0.100 0.000 2.915 240 T HA -0.067 4.282 4.350 -0.002 0.000 0.269 240 T C 2.193 176.884 174.700 -0.015 0.000 1.071 240 T CA 1.417 63.552 62.100 0.060 0.000 1.132 240 T CB -0.233 68.701 68.868 0.110 0.000 0.878 240 T HN 0.464 nan 8.240 nan 0.000 0.479 241 S N 0.467 116.159 115.700 -0.013 0.000 2.356 241 S HA -0.071 4.397 4.470 -0.002 0.000 0.223 241 S C 1.730 176.206 174.600 -0.207 0.000 1.032 241 S CA 0.964 59.096 58.200 -0.114 0.000 1.005 241 S CB -0.438 62.666 63.200 -0.161 0.000 0.867 241 S HN 0.491 nan 8.310 nan 0.000 0.449 242 Y N 1.825 122.008 120.300 -0.195 0.000 2.145 242 Y HA -0.126 4.422 4.550 -0.003 0.000 0.286 242 Y C 2.662 178.362 175.900 -0.334 0.000 1.145 242 Y CA 0.638 58.563 58.100 -0.292 0.000 1.148 242 Y CB -0.976 37.362 38.460 -0.204 0.000 0.981 242 Y HN 0.258 nan 8.280 nan 0.000 0.507 243 A N -0.267 122.409 122.820 -0.240 0.000 1.883 243 A HA -0.213 4.106 4.320 -0.002 0.000 0.217 243 A C 2.213 179.659 177.584 -0.230 0.000 1.186 243 A CA 1.783 53.535 52.037 -0.474 0.000 0.624 243 A CB -1.176 16.846 19.000 -1.629 0.000 0.822 243 A HN 0.421 nan 8.150 nan 0.000 0.444 244 L N -0.208 120.913 121.223 -0.169 0.000 2.042 244 L HA -0.136 4.203 4.340 -0.002 0.000 0.210 244 L C 2.264 179.108 176.870 -0.043 0.000 1.076 244 L CA 1.745 56.564 54.840 -0.035 0.000 0.749 244 L CB -0.631 41.420 42.059 -0.013 0.000 0.893 244 L HN 0.414 nan 8.230 nan 0.000 0.432 245 L N -0.765 120.355 121.223 -0.171 0.000 2.083 245 L HA -0.176 4.162 4.340 -0.002 0.000 0.209 245 L C 2.620 179.456 176.870 -0.058 0.000 1.083 245 L CA 1.177 55.872 54.840 -0.243 0.000 0.752 245 L CB -0.810 40.772 42.059 -0.794 0.000 0.899 245 L HN 0.395 nan 8.230 nan 0.000 0.433 246 A N -0.105 122.696 122.820 -0.030 0.000 1.930 246 A HA -0.127 4.192 4.320 -0.002 0.000 0.217 246 A C 2.226 179.777 177.584 -0.055 0.000 1.175 246 A CA 1.164 53.202 52.037 0.001 0.000 0.627 246 A CB -0.556 18.268 19.000 -0.293 0.000 0.815 246 A HN 0.348 nan 8.150 nan 0.000 0.443 247 L N -0.635 120.595 121.223 0.011 0.000 2.046 247 L HA -0.163 4.176 4.340 -0.002 0.000 0.208 247 L C 2.428 179.278 176.870 -0.033 0.000 1.077 247 L CA 1.038 55.901 54.840 0.038 0.000 0.747 247 L CB -0.523 41.614 42.059 0.131 0.000 0.896 247 L HN 0.358 nan 8.230 nan 0.000 0.432 248 L N -0.683 120.552 121.223 0.020 0.000 2.275 248 L HA -0.208 4.131 4.340 -0.002 0.000 0.215 248 L C 2.483 179.345 176.870 -0.014 0.000 1.119 248 L CA 0.840 55.698 54.840 0.029 0.000 0.790 248 L CB -0.283 41.856 42.059 0.134 0.000 0.919 248 L HN 0.320 nan 8.230 nan 0.000 0.443 249 Q N 0.004 119.805 119.800 0.002 0.000 2.302 249 Q HA -0.008 4.330 4.340 -0.002 0.000 0.202 249 Q C 1.991 177.948 176.000 -0.071 0.000 0.936 249 Q CA 0.758 56.560 55.803 -0.002 0.000 0.886 249 Q CB 0.204 28.969 28.738 0.044 0.000 0.986 249 Q HN 0.461 nan 8.270 nan 0.000 0.487 250 L N -0.386 120.772 121.223 -0.109 0.000 2.554 250 L HA 0.086 4.425 4.340 -0.002 0.000 0.226 250 L C 0.414 177.164 176.870 -0.199 0.000 1.137 250 L CA 0.121 54.883 54.840 -0.129 0.000 0.863 250 L CB 0.220 42.213 42.059 -0.109 0.000 0.985 250 L HN 0.116 nan 8.230 nan 0.000 0.451 251 K N -0.287 119.904 120.400 -0.347 0.000 3.274 251 K HA -0.250 4.069 4.320 -0.002 0.000 0.305 251 K C 0.268 176.366 176.600 -0.837 0.000 1.225 251 K CA 0.906 56.741 56.287 -0.752 0.000 0.904 251 K CB -1.550 30.749 32.500 -0.335 0.000 1.227 251 K HN 0.187 nan 8.250 nan 0.000 0.453 252 D N 0.155 120.300 120.400 -0.425 0.000 2.600 252 D HA 0.034 4.673 4.640 -0.002 0.000 0.226 252 D C 0.455 176.724 176.300 -0.053 0.000 1.119 252 D CA -0.132 53.778 54.000 -0.150 0.000 1.051 252 D CB -0.499 40.304 40.800 0.005 0.000 1.106 252 D HN 0.131 nan 8.370 nan 0.000 0.491 253 F N 0.281 120.321 119.950 0.149 0.000 2.641 253 F HA -0.038 4.487 4.527 -0.002 0.000 0.298 253 F C 1.898 177.796 175.800 0.164 0.000 1.146 253 F CA 0.351 58.445 58.000 0.157 0.000 1.464 253 F CB -0.016 39.051 39.000 0.112 0.000 1.101 253 F HN 0.195 nan 8.300 nan 0.000 0.585 254 D N -0.871 119.704 120.400 0.292 0.000 2.213 254 D HA -0.120 4.518 4.640 -0.002 0.000 0.205 254 D C 1.966 178.385 176.300 0.198 0.000 0.961 254 D CA 0.847 54.976 54.000 0.214 0.000 0.853 254 D CB -0.415 40.484 40.800 0.165 0.000 0.967 254 D HN 0.237 nan 8.370 nan 0.000 0.496 255 F N 0.836 120.856 119.950 0.117 0.000 2.456 255 F HA -0.063 4.463 4.527 -0.003 0.000 0.298 255 F C 2.012 177.890 175.800 0.130 0.000 1.104 255 F CA 0.408 58.472 58.000 0.106 0.000 1.435 255 F CB 0.229 39.299 39.000 0.117 0.000 1.078 255 F HN -0.237 nan 8.300 nan 0.000 0.546 256 V N 1.134 121.267 119.914 0.364 0.000 2.323 256 V HA -0.147 3.971 4.120 -0.002 0.000 0.244 256 V C -0.400 175.810 176.094 0.193 0.000 1.041 256 V CA 1.679 64.170 62.300 0.318 0.000 1.025 256 V CB -1.680 30.376 31.823 0.389 0.000 0.656 256 V HN 0.138 nan 8.190 nan 0.000 0.451 257 P HA -0.124 nan 4.420 nan 0.000 0.216 257 P C -1.328 175.992 177.300 0.034 0.000 1.153 257 P CA 1.899 65.051 63.100 0.087 0.000 0.858 257 P CB -1.310 30.452 31.700 0.103 0.000 0.789 258 P HA -0.104 nan 4.420 nan 0.000 0.215 258 P C 1.676 179.021 177.300 0.075 0.000 1.157 258 P CA 1.276 64.383 63.100 0.011 0.000 0.863 258 P CB -0.541 31.111 31.700 -0.079 0.000 0.787 259 V N 0.379 120.361 119.914 0.113 0.000 2.287 259 V HA -0.202 3.916 4.120 -0.002 0.000 0.248 259 V C 2.839 179.027 176.094 0.156 0.000 1.053 259 V CA 1.807 64.223 62.300 0.194 0.000 1.027 259 V CB -1.295 30.710 31.823 0.303 0.000 0.646 259 V HN -0.062 nan 8.190 nan 0.000 0.447 260 V N -0.358 119.563 119.914 0.012 0.000 2.490 260 V HA -0.241 3.878 4.120 -0.002 0.000 0.250 260 V C 2.575 178.610 176.094 -0.097 0.000 1.061 260 V CA 2.259 64.465 62.300 -0.156 0.000 1.064 260 V CB -0.718 30.793 31.823 -0.520 0.000 0.670 260 V HN 0.482 nan 8.190 nan 0.000 0.461 261 R N -1.461 119.024 120.500 -0.024 0.000 2.075 261 R HA -0.222 4.117 4.340 -0.002 0.000 0.232 261 R C 2.175 178.498 176.300 0.038 0.000 1.126 261 R CA 2.045 58.140 56.100 -0.008 0.000 0.963 261 R CB -0.360 29.949 30.300 0.016 0.000 0.858 261 R HN 0.633 nan 8.270 nan 0.000 0.435 262 W N 1.350 122.616 121.300 -0.057 0.000 2.335 262 W HA -0.214 4.445 4.660 -0.003 0.000 0.311 262 W C 1.636 178.123 176.519 -0.054 0.000 1.213 262 W CA 1.550 58.871 57.345 -0.040 0.000 1.274 262 W CB -0.393 29.059 29.460 -0.012 0.000 1.148 262 W HN 0.042 nan 8.180 nan 0.000 0.498 263 L N 0.539 121.880 121.223 0.197 0.000 1.990 263 L HA -0.316 4.023 4.340 -0.002 0.000 0.213 263 L C 2.042 178.756 176.870 -0.261 0.000 1.072 263 L CA 2.292 57.110 54.840 -0.037 0.000 0.755 263 L CB -1.175 40.902 42.059 0.031 0.000 0.889 263 L HN 0.114 nan 8.230 nan 0.000 0.432 264 N N -0.693 117.887 118.700 -0.201 0.000 2.309 264 N HA -0.170 4.568 4.740 -0.002 0.000 0.182 264 N C 1.644 177.020 175.510 -0.224 0.000 1.018 264 N CA 0.737 53.658 53.050 -0.215 0.000 0.876 264 N CB 0.046 38.441 38.487 -0.152 0.000 0.972 264 N HN 0.370 nan 8.380 nan 0.000 0.434 265 E N 0.442 120.489 120.200 -0.255 0.000 2.150 265 E HA -0.077 4.271 4.350 -0.002 0.000 0.193 265 E C -0.036 176.365 176.600 -0.331 0.000 0.985 265 E CA 0.528 56.775 56.400 -0.255 0.000 0.814 265 E CB 0.169 29.727 29.700 -0.237 0.000 0.752 265 E HN 0.392 nan 8.360 nan 0.000 0.466 266 Q N 1.315 120.809 119.800 -0.511 0.000 2.271 266 Q HA 0.002 4.341 4.340 -0.002 0.000 0.273 266 Q C 0.149 176.008 176.000 -0.236 0.000 1.051 266 Q CA 0.368 55.922 55.803 -0.415 0.000 0.901 266 Q CB 0.201 28.595 28.738 -0.574 0.000 1.174 266 Q HN 0.317 nan 8.270 nan 0.000 0.385 267 R N 1.426 121.862 120.500 -0.107 0.000 4.464 267 R HA 0.140 4.478 4.340 -0.002 0.000 0.229 267 R C -0.638 175.663 176.300 0.001 0.000 1.916 267 R CA -0.209 55.881 56.100 -0.017 0.000 1.601 267 R CB -0.576 29.788 30.300 0.108 0.000 1.315 267 R HN 0.355 nan 8.270 nan 0.000 0.725 268 Y N 0.822 120.932 120.300 -0.316 0.000 2.383 268 Y HA 0.141 4.689 4.550 -0.003 0.000 0.344 268 Y C -0.346 175.344 175.900 -0.349 0.000 0.986 268 Y CA -0.859 57.112 58.100 -0.215 0.000 1.175 268 Y CB 0.612 38.952 38.460 -0.199 0.000 1.152 268 Y HN 0.186 nan 8.280 nan 0.000 0.511 269 Y N 3.502 123.571 120.300 -0.384 0.000 2.557 269 Y HA 0.394 4.943 4.550 -0.003 0.000 0.247 269 Y C 1.122 177.073 175.900 0.084 0.000 1.164 269 Y CA 0.069 58.169 58.100 0.001 0.000 1.218 269 Y CB 0.524 39.046 38.460 0.103 0.000 1.210 269 Y HN 0.887 nan 8.280 nan 0.000 0.529 270 G N 0.193 108.740 108.800 -0.422 0.000 2.760 270 G HA2 0.272 4.231 3.960 -0.002 0.000 0.246 270 G HA3 0.272 4.231 3.960 -0.002 0.000 0.246 270 G C 0.092 175.078 174.900 0.143 0.000 1.359 270 G CA -0.318 44.747 45.100 -0.059 0.000 0.861 270 G HN 1.146 nan 8.290 nan 0.000 0.541 271 G N -1.781 107.130 108.800 0.185 0.000 2.787 271 G HA2 0.495 4.453 3.960 -0.002 0.000 0.685 271 G HA3 0.495 4.453 3.960 -0.002 0.000 0.685 271 G C 1.225 176.234 174.900 0.182 0.000 1.437 271 G CA 0.854 46.079 45.100 0.208 0.000 0.872 271 G HN 3.290 nan 8.290 nan 0.000 0.566 272 G N -0.952 107.950 108.800 0.170 0.000 2.663 272 G HA2 0.344 4.303 3.960 -0.002 0.000 0.686 272 G HA3 0.344 4.303 3.960 -0.002 0.000 0.686 272 G C -0.147 174.866 174.900 0.188 0.000 1.288 272 G CA 0.135 45.338 45.100 0.171 0.000 0.836 272 G HN 2.266 nan 8.290 nan 0.000 0.584 273 Y N 1.326 121.682 120.300 0.093 0.000 2.805 273 Y HA 0.308 4.857 4.550 -0.002 0.000 0.331 273 Y C 1.630 177.590 175.900 0.100 0.000 1.241 273 Y CA 1.949 60.101 58.100 0.087 0.000 1.546 273 Y CB 0.352 38.852 38.460 0.067 0.000 1.248 273 Y HN 2.486 nan 8.280 nan 0.000 0.559 274 G N 3.478 111.987 108.800 -0.485 0.000 2.198 274 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.260 274 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.260 274 G C 0.668 175.563 174.900 -0.009 0.000 1.025 274 G CA 0.716 45.625 45.100 -0.319 0.000 0.769 274 G HN 1.292 nan 8.290 nan 0.000 0.507 275 S N -1.901 113.842 115.700 0.071 0.000 2.540 275 S HA 0.217 4.686 4.470 -0.002 0.000 0.218 275 S C 1.867 176.598 174.600 0.218 0.000 0.977 275 S CA 1.190 59.518 58.200 0.215 0.000 0.918 275 S CB 0.240 63.611 63.200 0.285 0.000 0.806 275 S HN 0.346 nan 8.310 nan 0.000 0.496 276 T N 3.037 117.670 114.554 0.132 0.000 2.607 276 T HA -0.148 4.201 4.350 -0.002 0.000 0.267 276 T C 1.904 176.751 174.700 0.246 0.000 1.049 276 T CA 1.852 64.051 62.100 0.165 0.000 1.162 276 T CB -0.318 68.585 68.868 0.058 0.000 0.863 276 T HN 0.368 nan 8.240 nan 0.000 0.424 277 Q N 0.612 120.526 119.800 0.190 0.000 2.083 277 Q HA 0.147 4.486 4.340 -0.002 0.000 0.198 277 Q C 2.722 178.882 176.000 0.268 0.000 0.969 277 Q CA 1.431 57.388 55.803 0.256 0.000 0.838 277 Q CB -0.881 27.998 28.738 0.235 0.000 0.900 277 Q HN 0.573 nan 8.270 nan 0.000 0.436 278 A N 0.562 123.517 122.820 0.225 0.000 1.902 278 A HA -0.158 4.161 4.320 -0.002 0.000 0.217 278 A C 2.340 180.081 177.584 0.261 0.000 1.181 278 A CA 2.027 54.152 52.037 0.147 0.000 0.623 278 A CB -0.802 18.190 19.000 -0.013 0.000 0.818 278 A HN 0.388 nan 8.150 nan 0.000 0.443 279 T N -1.110 113.690 114.554 0.409 0.000 2.737 279 T HA -0.087 4.262 4.350 -0.002 0.000 0.265 279 T C 1.638 176.607 174.700 0.448 0.000 1.038 279 T CA 1.484 63.873 62.100 0.482 0.000 1.144 279 T CB -0.370 68.748 68.868 0.416 0.000 0.866 279 T HN 0.459 nan 8.240 nan 0.000 0.434 280 F N 1.513 121.621 119.950 0.263 0.000 2.113 280 F HA -0.077 4.449 4.527 -0.002 0.000 0.297 280 F C 2.156 178.037 175.800 0.136 0.000 1.103 280 F CA 1.188 59.323 58.000 0.224 0.000 1.248 280 F CB -0.207 38.949 39.000 0.261 0.000 0.999 280 F HN -0.015 nan 8.300 nan 0.000 0.475 281 M N -0.686 119.069 119.600 0.258 0.000 2.200 281 M HA -0.099 4.380 4.480 -0.002 0.000 0.265 281 M C 2.398 178.633 176.300 -0.109 0.000 1.066 281 M CA 0.969 56.256 55.300 -0.021 0.000 1.127 281 M CB -1.537 30.938 32.600 -0.208 0.000 1.379 281 M HN 0.175 nan 8.290 nan 0.000 0.420 282 V N -0.077 119.784 119.914 -0.088 0.000 2.427 282 V HA -0.234 3.885 4.120 -0.002 0.000 0.248 282 V C 2.039 177.932 176.094 -0.335 0.000 1.051 282 V CA 1.695 63.851 62.300 -0.241 0.000 1.048 282 V CB -0.397 31.229 31.823 -0.327 0.000 0.666 282 V HN 0.235 nan 8.190 nan 0.000 0.456 283 F N -0.319 119.577 119.950 -0.090 0.000 2.512 283 F HA 0.004 4.530 4.527 -0.002 0.000 0.296 283 F C 2.419 178.219 175.800 -0.001 0.000 1.110 283 F CA 1.417 59.343 58.000 -0.124 0.000 1.446 283 F CB -0.388 38.506 39.000 -0.176 0.000 1.092 283 F HN 0.176 nan 8.300 nan 0.000 0.554 284 Q N 0.374 120.189 119.800 0.025 0.000 2.083 284 Q HA -0.137 4.201 4.340 -0.002 0.000 0.198 284 Q C 2.375 178.405 176.000 0.049 0.000 0.969 284 Q CA 1.387 57.184 55.803 -0.011 0.000 0.838 284 Q CB -0.128 28.471 28.738 -0.231 0.000 0.900 284 Q HN 0.368 nan 8.270 nan 0.000 0.436 285 A N 0.869 123.670 122.820 -0.032 0.000 1.873 285 A HA -0.127 4.192 4.320 -0.002 0.000 0.215 285 A C 2.043 179.675 177.584 0.080 0.000 1.186 285 A CA 1.017 53.039 52.037 -0.025 0.000 0.616 285 A CB -0.673 18.267 19.000 -0.100 0.000 0.823 285 A HN 0.420 nan 8.150 nan 0.000 0.442 286 L N -0.829 120.442 121.223 0.080 0.000 2.141 286 L HA -0.172 4.166 4.340 -0.002 0.000 0.209 286 L C 3.045 180.124 176.870 0.349 0.000 1.094 286 L CA 1.008 55.958 54.840 0.183 0.000 0.763 286 L CB -0.664 41.457 42.059 0.103 0.000 0.908 286 L HN 0.455 nan 8.230 nan 0.000 0.437 287 A N -0.307 122.739 122.820 0.375 0.000 1.898 287 A HA -0.253 4.066 4.320 -0.002 0.000 0.216 287 A C 2.228 179.901 177.584 0.148 0.000 1.181 287 A CA 1.624 53.808 52.037 0.245 0.000 0.620 287 A CB -0.421 18.712 19.000 0.221 0.000 0.819 287 A HN 0.353 nan 8.150 nan 0.000 0.442 288 Q N -1.367 118.539 119.800 0.177 0.000 2.050 288 Q HA -0.190 4.148 4.340 -0.002 0.000 0.202 288 Q C 1.837 177.929 176.000 0.153 0.000 0.980 288 Q CA 2.207 58.098 55.803 0.146 0.000 0.840 288 Q CB -0.632 28.185 28.738 0.131 0.000 0.898 288 Q HN 0.726 nan 8.270 nan 0.000 0.424 289 Y N 0.570 120.915 120.300 0.076 0.000 2.097 289 Y HA -0.328 4.221 4.550 -0.002 0.000 0.282 289 Y C 2.361 178.289 175.900 0.046 0.000 1.152 289 Y CA 2.463 60.608 58.100 0.075 0.000 1.136 289 Y CB -0.515 37.979 38.460 0.057 0.000 0.975 289 Y HN 0.267 nan 8.280 nan 0.000 0.498 290 Q N 0.945 120.800 119.800 0.091 0.000 2.112 290 Q HA -0.275 4.064 4.340 -0.002 0.000 0.206 290 Q C 2.315 178.258 176.000 -0.095 0.000 0.987 290 Q CA 2.587 58.374 55.803 -0.027 0.000 0.858 290 Q CB -0.391 28.373 28.738 0.044 0.000 0.905 290 Q HN 0.554 nan 8.270 nan 0.000 0.420 291 K N -0.721 119.651 120.400 -0.047 0.000 2.155 291 K HA -0.116 4.203 4.320 -0.002 0.000 0.203 291 K C 0.493 177.059 176.600 -0.057 0.000 1.052 291 K CA 1.463 57.724 56.287 -0.042 0.000 0.948 291 K CB 0.096 32.591 32.500 -0.007 0.000 0.728 291 K HN 0.196 nan 8.250 nan 0.000 0.448 292 D N 0.125 120.483 120.400 -0.069 0.000 2.340 292 D HA 0.064 4.702 4.640 -0.002 0.000 0.220 292 D C 1.167 177.343 176.300 -0.206 0.000 1.039 292 D CA 0.382 54.353 54.000 -0.049 0.000 0.866 292 D CB 0.553 41.415 40.800 0.104 0.000 0.913 292 D HN 0.308 nan 8.370 nan 0.000 0.523 293 A N 0.998 123.632 122.820 -0.310 0.000 1.855 293 A HA 0.102 4.420 4.320 -0.002 0.000 0.213 293 A C -0.588 176.839 177.584 -0.263 0.000 1.195 293 A CA 0.376 52.173 52.037 -0.399 0.000 0.610 293 A CB -1.502 17.221 19.000 -0.462 0.000 0.837 293 A HN 0.211 nan 8.150 nan 0.000 0.444 294 P HA 0.000 nan 4.420 nan 0.000 0.216 294 P CA 0.000 63.031 63.100 -0.114 0.000 0.800 294 P CB 0.000 31.657 31.700 -0.072 0.000 0.726