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 1ly1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKIILTIGC PGSGKSTWAR EFIAKNPGFY NINRDDYRQS IMAHEERDEY DATA SEQUENCE KYTKKKEGIV TGMQFDTAKS ILYGGDSVKG VIISDTNLNP ERRLAWETFA DATA SEQUENCE KEYGWKVEHK VFDVPWTELV KRNSKRGTKA VPIDVLRSMY KSMREYLGLP DATA SEQUENCE VY 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.384 176.300 0.141 0.000 1.140 1 M CA 0.000 55.376 55.300 0.126 0.000 0.988 1 M CB 0.000 32.671 32.600 0.119 0.000 1.302 2 K N 3.761 124.256 120.400 0.158 0.000 2.518 2 K HA 0.164 4.483 4.320 -0.001 0.000 0.276 2 K C -0.668 175.971 176.600 0.064 0.000 0.974 2 K CA 0.444 56.752 56.287 0.035 0.000 0.986 2 K CB 0.516 32.959 32.500 -0.095 0.000 0.901 2 K HN 0.497 nan 8.250 nan 0.000 0.497 3 K N 2.093 122.506 120.400 0.022 0.000 2.208 3 K HA 0.466 4.786 4.320 -0.001 0.000 0.247 3 K C -0.394 176.254 176.600 0.079 0.000 0.953 3 K CA -0.654 55.703 56.287 0.117 0.000 0.837 3 K CB 1.524 34.167 32.500 0.238 0.000 1.131 3 K HN 0.374 nan 8.250 nan 0.000 0.431 4 I N 3.674 124.308 120.570 0.106 0.000 2.390 4 I HA 0.285 4.455 4.170 -0.001 0.000 0.283 4 I C -0.588 175.556 176.117 0.045 0.000 1.016 4 I CA -0.587 60.745 61.300 0.054 0.000 1.151 4 I CB 0.884 38.960 38.000 0.127 0.000 1.293 4 I HN 0.394 nan 8.210 nan 0.000 0.458 5 I N 7.151 127.748 120.570 0.044 0.000 2.304 5 I HA 0.305 4.474 4.170 -0.001 0.000 0.291 5 I C -0.292 175.792 176.117 -0.054 0.000 1.018 5 I CA -0.432 60.884 61.300 0.027 0.000 1.260 5 I CB 0.894 38.933 38.000 0.065 0.000 1.390 5 I HN 0.321 nan 8.210 nan 0.000 0.475 6 L N 6.463 127.671 121.223 -0.026 0.000 2.272 6 L HA 0.377 4.716 4.340 -0.001 0.000 0.289 6 L C 0.542 177.365 176.870 -0.078 0.000 1.032 6 L CA -0.654 54.134 54.840 -0.086 0.000 0.810 6 L CB 1.433 43.488 42.059 -0.006 0.000 1.205 6 L HN 0.605 nan 8.230 nan 0.000 0.422 7 T N 1.134 115.621 114.554 -0.112 0.000 2.869 7 T HA 0.572 4.921 4.350 -0.001 0.000 0.295 7 T C -0.155 174.463 174.700 -0.138 0.000 0.987 7 T CA -0.640 61.411 62.100 -0.081 0.000 1.109 7 T CB 1.246 70.040 68.868 -0.124 0.000 0.932 7 T HN 0.240 nan 8.240 nan 0.000 0.518 8 I N 2.415 122.933 120.570 -0.087 0.000 2.410 8 I HA 0.754 4.923 4.170 -0.001 0.000 0.286 8 I C 0.595 176.669 176.117 -0.072 0.000 1.009 8 I CA -0.317 60.847 61.300 -0.227 0.000 1.111 8 I CB 0.677 38.354 38.000 -0.538 0.000 1.262 8 I HN 1.157 nan 8.210 nan 0.000 0.443 9 G N 4.464 113.197 108.800 -0.111 0.000 2.361 9 G HA2 0.303 4.262 3.960 -0.001 0.000 0.299 9 G HA3 0.303 4.262 3.960 -0.001 0.000 0.299 9 G C -1.245 173.624 174.900 -0.052 0.000 1.544 9 G CA -0.698 44.383 45.100 -0.032 0.000 0.860 9 G HN 0.599 nan 8.290 nan 0.000 0.610 10 C N 1.682 120.994 119.300 0.020 0.000 2.649 10 C HA 0.567 5.026 4.460 -0.001 0.000 0.377 10 C C -1.365 173.616 174.990 -0.015 0.000 1.321 10 C CA -0.701 58.339 59.018 0.036 0.000 2.368 10 C CB 0.627 28.447 27.740 0.133 0.000 2.597 10 C HN 0.646 nan 8.230 nan 0.000 0.678 11 P HA 0.210 nan 4.420 nan 0.000 0.268 11 P C 0.595 177.871 177.300 -0.041 0.000 1.205 11 P CA 1.486 64.562 63.100 -0.040 0.000 0.771 11 P CB 0.358 32.047 31.700 -0.018 0.000 0.858 12 G N 2.291 111.053 108.800 -0.062 0.000 2.175 12 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.244 12 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.244 12 G C 0.887 175.761 174.900 -0.044 0.000 0.982 12 G CA 0.414 45.481 45.100 -0.055 0.000 0.641 12 G HN 0.653 nan 8.290 nan 0.000 0.527 13 S N -0.298 115.367 115.700 -0.058 0.000 2.603 13 S HA 0.428 4.897 4.470 -0.001 0.000 0.220 13 S C 2.063 176.665 174.600 0.004 0.000 0.967 13 S CA 1.312 59.508 58.200 -0.005 0.000 0.920 13 S CB 0.336 63.549 63.200 0.021 0.000 0.773 13 S HN 2.351 nan 8.310 nan 0.000 0.529 14 G N 1.457 110.198 108.800 -0.099 0.000 2.163 14 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.213 14 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.213 14 G C 0.743 175.495 174.900 -0.247 0.000 0.991 14 G CA 0.237 45.317 45.100 -0.034 0.000 0.653 14 G HN 0.489 nan 8.290 nan 0.000 0.518 15 K N 1.004 120.997 120.400 -0.679 0.000 2.009 15 K HA -0.123 4.196 4.320 -0.001 0.000 0.210 15 K C 2.922 179.406 176.600 -0.193 0.000 1.049 15 K CA 2.078 57.878 56.287 -0.812 0.000 0.929 15 K CB -0.354 31.724 32.500 -0.705 0.000 0.714 15 K HN 0.638 nan 8.250 nan 0.000 0.440 16 S N 0.666 116.288 115.700 -0.130 0.000 2.368 16 S HA -0.137 4.332 4.470 -0.001 0.000 0.225 16 S C 2.168 176.776 174.600 0.014 0.000 1.030 16 S CA 1.707 59.881 58.200 -0.044 0.000 0.999 16 S CB -0.771 62.395 63.200 -0.056 0.000 0.844 16 S HN 0.171 nan 8.310 nan 0.000 0.459 17 T N 0.807 115.381 114.554 0.034 0.000 2.708 17 T HA -0.117 4.232 4.350 -0.001 0.000 0.266 17 T C 1.179 175.950 174.700 0.118 0.000 1.037 17 T CA 1.500 63.639 62.100 0.064 0.000 1.146 17 T CB -0.592 68.322 68.868 0.078 0.000 0.865 17 T HN 0.708 nan 8.240 nan 0.000 0.435 18 W N 2.075 123.412 121.300 0.062 0.000 2.335 18 W HA -0.106 4.552 4.660 -0.002 0.000 0.311 18 W C 2.556 179.140 176.519 0.108 0.000 1.213 18 W CA 1.351 58.781 57.345 0.142 0.000 1.274 18 W CB -0.635 29.035 29.460 0.349 0.000 1.148 18 W HN 0.243 nan 8.180 nan 0.000 0.498 19 A N 0.758 123.648 122.820 0.118 0.000 1.883 19 A HA -0.247 4.072 4.320 -0.001 0.000 0.217 19 A C 2.088 179.568 177.584 -0.173 0.000 1.186 19 A CA 2.188 54.157 52.037 -0.114 0.000 0.624 19 A CB -1.102 17.942 19.000 0.073 0.000 0.822 19 A HN 0.477 nan 8.150 nan 0.000 0.444 20 R N -0.555 119.889 120.500 -0.094 0.000 2.073 20 R HA -0.145 4.194 4.340 -0.001 0.000 0.234 20 R C 1.892 178.109 176.300 -0.138 0.000 1.134 20 R CA 1.717 57.761 56.100 -0.092 0.000 0.952 20 R CB -0.225 30.043 30.300 -0.053 0.000 0.850 20 R HN 0.446 nan 8.270 nan 0.000 0.433 21 E N -0.046 120.061 120.200 -0.155 0.000 2.150 21 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 21 E C 1.686 178.126 176.600 -0.268 0.000 0.985 21 E CA 0.850 57.147 56.400 -0.172 0.000 0.814 21 E CB -0.316 29.315 29.700 -0.116 0.000 0.752 21 E HN 0.345 nan 8.360 nan 0.000 0.466 22 F N 1.434 121.021 119.950 -0.605 0.000 2.102 22 F HA -0.116 4.410 4.527 -0.002 0.000 0.298 22 F C 2.190 177.700 175.800 -0.483 0.000 1.105 22 F CA 1.112 58.680 58.000 -0.720 0.000 1.239 22 F CB -0.180 38.012 39.000 -1.347 0.000 0.991 22 F HN -0.111 nan 8.300 nan 0.000 0.474 23 I N 0.057 120.445 120.570 -0.304 0.000 2.361 23 I HA -0.292 3.877 4.170 -0.001 0.000 0.251 23 I C 2.562 178.519 176.117 -0.267 0.000 1.133 23 I CA 1.121 62.272 61.300 -0.249 0.000 1.413 23 I CB -0.774 37.150 38.000 -0.128 0.000 1.073 23 I HN 0.244 nan 8.210 nan 0.000 0.424 24 A N 0.616 123.294 122.820 -0.238 0.000 1.968 24 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 24 A C 2.179 179.634 177.584 -0.215 0.000 1.169 24 A CA 1.313 53.236 52.037 -0.190 0.000 0.638 24 A CB -0.233 18.680 19.000 -0.145 0.000 0.812 24 A HN 0.345 nan 8.150 nan 0.000 0.446 25 K N -0.331 119.890 120.400 -0.299 0.000 2.367 25 K HA 0.120 4.440 4.320 -0.001 0.000 0.194 25 K C -0.499 175.878 176.600 -0.371 0.000 1.027 25 K CA 0.079 56.189 56.287 -0.294 0.000 1.075 25 K CB 0.316 32.644 32.500 -0.287 0.000 0.845 25 K HN 0.284 nan 8.250 nan 0.000 0.529 26 N N 2.026 120.431 118.700 -0.492 0.000 2.716 26 N HA 0.220 4.960 4.740 -0.001 0.000 0.253 26 N C -2.950 172.453 175.510 -0.179 0.000 1.170 26 N CA -1.271 51.506 53.050 -0.454 0.000 0.807 26 N CB 1.683 39.545 38.487 -1.041 0.000 1.183 26 N HN -0.130 nan 8.380 nan 0.000 0.524 27 P HA 0.086 nan 4.420 nan 0.000 0.265 27 P C 0.996 178.279 177.300 -0.028 0.000 1.193 27 P CA 0.841 63.890 63.100 -0.085 0.000 0.765 27 P CB 0.635 32.293 31.700 -0.071 0.000 0.823 28 G N 0.897 109.627 108.800 -0.118 0.000 2.201 28 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.212 28 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.212 28 G C -0.185 174.550 174.900 -0.275 0.000 0.994 28 G CA -0.632 44.389 45.100 -0.131 0.000 0.644 28 G HN 0.385 nan 8.290 nan 0.000 0.508 29 F N 0.285 120.063 119.950 -0.288 0.000 2.458 29 F HA 0.820 5.347 4.527 -0.001 0.000 0.330 29 F C 0.182 175.705 175.800 -0.462 0.000 1.082 29 F CA -0.944 56.957 58.000 -0.165 0.000 0.995 29 F CB 1.353 40.357 39.000 0.007 0.000 1.170 29 F HN 0.028 nan 8.300 nan 0.000 0.478 30 Y N 0.427 120.818 120.300 0.152 0.000 2.512 30 Y HA 0.329 4.879 4.550 -0.001 0.000 0.348 30 Y C -0.355 175.589 175.900 0.073 0.000 0.990 30 Y CA -1.377 56.770 58.100 0.079 0.000 1.033 30 Y CB 1.580 40.054 38.460 0.024 0.000 1.259 30 Y HN 0.474 nan 8.280 nan 0.000 0.461 31 N N 1.666 120.474 118.700 0.180 0.000 2.479 31 N HA 0.590 5.329 4.740 -0.001 0.000 0.285 31 N C -1.556 173.983 175.510 0.048 0.000 1.075 31 N CA -0.144 52.955 53.050 0.081 0.000 0.967 31 N CB 0.609 39.117 38.487 0.035 0.000 1.137 31 N HN 0.581 nan 8.380 nan 0.000 0.472 32 I N 2.501 123.045 120.570 -0.044 0.000 2.478 32 I HA 0.318 4.488 4.170 -0.001 0.000 0.287 32 I C -0.770 175.182 176.117 -0.275 0.000 1.042 32 I CA -0.755 60.476 61.300 -0.116 0.000 1.067 32 I CB 1.731 39.692 38.000 -0.065 0.000 1.233 32 I HN 0.513 nan 8.210 nan 0.000 0.431 33 N N 5.988 124.371 118.700 -0.529 0.000 2.397 33 N HA 0.347 5.086 4.740 -0.001 0.000 0.291 33 N C 0.396 175.524 175.510 -0.637 0.000 1.065 33 N CA -0.545 52.227 53.050 -0.463 0.000 0.884 33 N CB 2.363 40.671 38.487 -0.299 0.000 1.551 33 N HN 0.574 nan 8.380 nan 0.000 0.487 34 R N 1.380 121.672 120.500 -0.347 0.000 2.081 34 R HA -0.102 4.237 4.340 -0.001 0.000 0.235 34 R C 0.571 176.746 176.300 -0.208 0.000 1.131 34 R CA 1.380 57.348 56.100 -0.220 0.000 0.960 34 R CB 0.077 30.345 30.300 -0.054 0.000 0.856 34 R HN 0.588 nan 8.270 nan 0.000 0.436 35 D N 0.624 120.906 120.400 -0.197 0.000 2.117 35 D HA -0.137 4.502 4.640 -0.001 0.000 0.197 35 D C 1.428 177.618 176.300 -0.184 0.000 0.987 35 D CA 1.176 55.060 54.000 -0.193 0.000 0.829 35 D CB -0.260 40.458 40.800 -0.136 0.000 0.961 35 D HN 0.155 nan 8.370 nan 0.000 0.460 36 D N -0.111 120.183 120.400 -0.177 0.000 2.123 36 D HA -0.164 4.475 4.640 -0.001 0.000 0.196 36 D C 2.057 178.378 176.300 0.036 0.000 0.992 36 D CA 0.822 54.772 54.000 -0.084 0.000 0.833 36 D CB -0.388 40.359 40.800 -0.088 0.000 0.954 36 D HN 0.300 nan 8.370 nan 0.000 0.455 37 Y N 1.193 121.435 120.300 -0.096 0.000 2.200 37 Y HA -0.003 4.546 4.550 -0.001 0.000 0.290 37 Y C 2.471 178.287 175.900 -0.140 0.000 1.137 37 Y CA 0.428 58.474 58.100 -0.090 0.000 1.163 37 Y CB -0.679 37.751 38.460 -0.049 0.000 0.988 37 Y HN -0.036 nan 8.280 nan 0.000 0.518 38 R N -0.268 120.192 120.500 -0.068 0.000 2.073 38 R HA -0.171 4.168 4.340 -0.001 0.000 0.234 38 R C 2.164 178.309 176.300 -0.259 0.000 1.134 38 R CA 1.314 57.246 56.100 -0.281 0.000 0.952 38 R CB -0.224 29.588 30.300 -0.814 0.000 0.850 38 R HN 0.301 nan 8.270 nan 0.000 0.433 39 Q N 0.138 119.772 119.800 -0.277 0.000 2.079 39 Q HA -0.102 4.237 4.340 -0.001 0.000 0.200 39 Q C 2.172 177.907 176.000 -0.442 0.000 0.974 39 Q CA 1.421 57.035 55.803 -0.315 0.000 0.840 39 Q CB -0.428 28.135 28.738 -0.292 0.000 0.898 39 Q HN 0.188 nan 8.270 nan 0.000 0.430 40 S N 1.060 116.563 115.700 -0.328 0.000 2.348 40 S HA -0.129 4.340 4.470 -0.001 0.000 0.221 40 S C 2.003 176.523 174.600 -0.132 0.000 1.033 40 S CA 1.397 59.447 58.200 -0.250 0.000 1.010 40 S CB -0.348 62.821 63.200 -0.052 0.000 0.891 40 S HN 0.510 nan 8.310 nan 0.000 0.442 41 I N -1.417 119.112 120.570 -0.068 0.000 2.567 41 I HA -0.015 4.154 4.170 -0.001 0.000 0.257 41 I C 1.492 177.601 176.117 -0.013 0.000 1.184 41 I CA 1.200 62.485 61.300 -0.026 0.000 1.451 41 I CB -0.337 37.665 38.000 0.004 0.000 1.089 41 I HN 0.254 nan 8.210 nan 0.000 0.441 42 M N 1.292 120.879 119.600 -0.022 0.000 2.431 42 M HA 0.338 4.818 4.480 -0.001 0.000 0.237 42 M C 1.304 177.600 176.300 -0.007 0.000 1.130 42 M CA 0.257 55.562 55.300 0.008 0.000 1.002 42 M CB -0.615 32.024 32.600 0.066 0.000 1.524 42 M HN 0.498 nan 8.290 nan 0.000 0.482 43 A N 0.830 123.629 122.820 -0.036 0.000 2.872 43 A HA -0.217 4.103 4.320 -0.001 0.000 0.273 43 A C 0.200 177.855 177.584 0.118 0.000 1.442 43 A CA 1.078 53.139 52.037 0.039 0.000 0.801 43 A CB -2.654 16.381 19.000 0.058 0.000 1.031 43 A HN 0.747 nan 8.150 nan 0.000 0.582 44 H N -2.044 117.039 119.070 0.021 0.000 2.827 44 H HA -0.156 4.399 4.556 -0.001 0.000 0.330 44 H C 0.512 175.852 175.328 0.021 0.000 1.236 44 H CA 1.496 57.553 56.048 0.016 0.000 1.165 44 H CB -1.575 28.193 29.762 0.010 0.000 1.532 44 H HN 1.172 nan 8.280 nan 0.000 0.434 45 E N 0.717 120.964 120.200 0.079 0.000 2.369 45 E HA 0.253 4.602 4.350 -0.001 0.000 0.255 45 E C -0.005 176.639 176.600 0.073 0.000 1.172 45 E CA -0.849 55.595 56.400 0.072 0.000 0.932 45 E CB 1.078 30.814 29.700 0.060 0.000 1.040 45 E HN 0.116 nan 8.360 nan 0.000 0.454 46 E N 1.290 121.527 120.200 0.063 0.000 2.465 46 E HA -0.059 4.290 4.350 -0.001 0.000 0.260 46 E C 0.979 177.620 176.600 0.067 0.000 0.980 46 E CA 0.301 56.736 56.400 0.058 0.000 0.927 46 E CB 0.547 30.276 29.700 0.048 0.000 0.934 46 E HN 0.505 nan 8.360 nan 0.000 0.459 47 R N 2.201 122.738 120.500 0.060 0.000 2.113 47 R HA -0.205 4.134 4.340 -0.001 0.000 0.244 47 R C 1.564 177.925 176.300 0.100 0.000 1.142 47 R CA 2.015 58.153 56.100 0.063 0.000 0.953 47 R CB -0.218 30.109 30.300 0.045 0.000 0.860 47 R HN 0.651 nan 8.270 nan 0.000 0.438 48 D N 0.512 120.964 120.400 0.086 0.000 2.309 48 D HA -0.191 4.448 4.640 -0.001 0.000 0.212 48 D C 0.943 177.301 176.300 0.097 0.000 0.968 48 D CA 1.034 55.091 54.000 0.095 0.000 0.882 48 D CB -0.136 40.705 40.800 0.068 0.000 0.918 48 D HN 0.454 nan 8.370 nan 0.000 0.503 49 E N -0.564 119.688 120.200 0.087 0.000 2.299 49 E HA -0.088 4.261 4.350 -0.001 0.000 0.193 49 E C 0.108 176.743 176.600 0.059 0.000 0.998 49 E CA -0.274 56.164 56.400 0.063 0.000 0.851 49 E CB -0.144 29.585 29.700 0.048 0.000 0.795 49 E HN 0.335 nan 8.360 nan 0.000 0.492 50 Y N 3.698 123.979 120.300 -0.032 0.000 2.650 50 Y HA -0.096 4.454 4.550 -0.001 0.000 0.331 50 Y C 0.117 175.965 175.900 -0.085 0.000 1.165 50 Y CA -0.146 57.892 58.100 -0.104 0.000 1.473 50 Y CB 0.265 38.604 38.460 -0.203 0.000 1.224 50 Y HN -0.188 nan 8.280 nan 0.000 0.533 51 K N 6.025 126.017 120.400 -0.681 0.000 2.263 51 K HA 0.230 4.549 4.320 -0.001 0.000 0.272 51 K C -1.630 174.596 176.600 -0.623 0.000 1.033 51 K CA -0.696 55.350 56.287 -0.402 0.000 0.884 51 K CB 0.565 32.927 32.500 -0.229 0.000 1.107 51 K HN 0.549 nan 8.250 nan 0.000 0.460 52 Y N 2.837 122.987 120.300 -0.249 0.000 2.529 52 Y HA -0.045 4.504 4.550 -0.002 0.000 0.342 52 Y C 0.904 176.763 175.900 -0.069 0.000 1.249 52 Y CA 0.121 58.185 58.100 -0.060 0.000 1.810 52 Y CB -0.708 37.820 38.460 0.113 0.000 1.653 52 Y HN 0.618 nan 8.280 nan 0.000 0.451 53 T N -2.408 112.117 114.554 -0.049 0.000 2.918 53 T HA 0.207 4.556 4.350 -0.001 0.000 0.283 53 T C 1.314 176.036 174.700 0.037 0.000 1.001 53 T CA -1.027 61.065 62.100 -0.014 0.000 1.041 53 T CB 1.670 70.496 68.868 -0.068 0.000 1.028 53 T HN 0.582 nan 8.240 nan 0.000 0.511 54 K N 0.497 120.918 120.400 0.035 0.000 2.097 54 K HA -0.148 4.171 4.320 -0.001 0.000 0.206 54 K C 2.096 178.718 176.600 0.037 0.000 1.049 54 K CA 1.282 57.596 56.287 0.043 0.000 0.933 54 K CB -0.155 32.362 32.500 0.029 0.000 0.717 54 K HN 0.541 nan 8.250 nan 0.000 0.442 55 K N 1.317 121.728 120.400 0.019 0.000 1.985 55 K HA -0.113 4.206 4.320 -0.001 0.000 0.210 55 K C 1.765 178.383 176.600 0.029 0.000 1.047 55 K CA 1.856 58.152 56.287 0.015 0.000 0.932 55 K CB -0.035 32.464 32.500 -0.000 0.000 0.716 55 K HN 0.080 nan 8.250 nan 0.000 0.439 56 K N 0.295 120.710 120.400 0.025 0.000 2.026 56 K HA -0.118 4.201 4.320 -0.001 0.000 0.208 56 K C 2.046 178.716 176.600 0.117 0.000 1.048 56 K CA 1.535 57.860 56.287 0.063 0.000 0.929 56 K CB -0.122 32.400 32.500 0.037 0.000 0.713 56 K HN 0.134 nan 8.250 nan 0.000 0.439 57 E N 0.094 120.374 120.200 0.133 0.000 2.118 57 E HA -0.147 4.203 4.350 -0.001 0.000 0.195 57 E C 2.189 178.861 176.600 0.121 0.000 0.992 57 E CA 1.374 57.870 56.400 0.162 0.000 0.804 57 E CB -0.411 29.400 29.700 0.184 0.000 0.741 57 E HN 0.491 nan 8.360 nan 0.000 0.458 58 G N 1.034 109.886 108.800 0.086 0.000 2.408 58 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.217 58 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.217 58 G C 1.776 176.713 174.900 0.063 0.000 1.150 58 G CA 0.496 45.634 45.100 0.063 0.000 0.776 58 G HN 0.195 nan 8.290 nan 0.000 0.542 59 I N 0.313 120.919 120.570 0.060 0.000 2.179 59 I HA -0.156 4.013 4.170 -0.001 0.000 0.242 59 I C 2.788 178.946 176.117 0.069 0.000 1.088 59 I CA 0.550 61.878 61.300 0.047 0.000 1.357 59 I CB -0.262 37.759 38.000 0.035 0.000 1.051 59 I HN 0.019 nan 8.210 nan 0.000 0.409 60 V N 0.476 120.456 119.914 0.110 0.000 2.332 60 V HA -0.311 3.808 4.120 -0.001 0.000 0.248 60 V C 2.493 178.713 176.094 0.211 0.000 1.055 60 V CA 2.493 64.898 62.300 0.175 0.000 1.038 60 V CB -0.965 30.964 31.823 0.178 0.000 0.651 60 V HN 0.478 nan 8.190 nan 0.000 0.450 61 T N 0.224 114.882 114.554 0.174 0.000 2.746 61 T HA -0.118 4.231 4.350 -0.001 0.000 0.267 61 T C 1.907 176.743 174.700 0.226 0.000 1.039 61 T CA 1.551 63.775 62.100 0.207 0.000 1.142 61 T CB -0.651 68.320 68.868 0.173 0.000 0.866 61 T HN 0.635 nan 8.240 nan 0.000 0.444 62 G N 1.126 110.007 108.800 0.134 0.000 2.440 62 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.218 62 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.218 62 G C 1.554 176.506 174.900 0.086 0.000 1.154 62 G CA 0.763 45.920 45.100 0.094 0.000 0.767 62 G HN 0.421 nan 8.290 nan 0.000 0.552 63 M N -0.076 119.554 119.600 0.050 0.000 2.117 63 M HA -0.075 4.404 4.480 -0.001 0.000 0.262 63 M C 2.796 179.150 176.300 0.092 0.000 1.065 63 M CA 1.316 56.580 55.300 -0.061 0.000 1.114 63 M CB -0.324 32.069 32.600 -0.344 0.000 1.361 63 M HN 0.256 nan 8.290 nan 0.000 0.408 64 Q N -0.216 119.748 119.800 0.274 0.000 2.020 64 Q HA -0.162 4.177 4.340 -0.001 0.000 0.202 64 Q C 1.965 178.011 176.000 0.077 0.000 0.982 64 Q CA 1.705 57.679 55.803 0.286 0.000 0.838 64 Q CB -0.296 28.571 28.738 0.214 0.000 0.899 64 Q HN 0.453 nan 8.270 nan 0.000 0.423 65 F N 1.196 121.103 119.950 -0.073 0.000 2.186 65 F HA -0.173 4.353 4.527 -0.001 0.000 0.299 65 F C 1.985 177.729 175.800 -0.095 0.000 1.090 65 F CA 1.006 58.795 58.000 -0.351 0.000 1.307 65 F CB -0.109 38.487 39.000 -0.675 0.000 1.019 65 F HN 0.056 nan 8.300 nan 0.000 0.489 66 D N -0.615 119.865 120.400 0.132 0.000 2.144 66 D HA -0.109 4.531 4.640 -0.001 0.000 0.200 66 D C 2.283 178.628 176.300 0.074 0.000 0.978 66 D CA 1.614 55.669 54.000 0.092 0.000 0.833 66 D CB -0.707 40.117 40.800 0.040 0.000 0.961 66 D HN 0.178 nan 8.370 nan 0.000 0.470 67 T N 0.789 115.384 114.554 0.068 0.000 2.737 67 T HA -0.089 4.261 4.350 -0.001 0.000 0.265 67 T C 2.042 176.781 174.700 0.066 0.000 1.038 67 T CA 1.457 63.589 62.100 0.054 0.000 1.144 67 T CB -0.293 68.631 68.868 0.094 0.000 0.866 67 T HN 0.173 nan 8.240 nan 0.000 0.434 68 A N 1.781 124.675 122.820 0.123 0.000 1.865 68 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 68 A C 2.230 179.878 177.584 0.106 0.000 1.191 68 A CA 2.165 54.280 52.037 0.130 0.000 0.623 68 A CB -0.634 18.558 19.000 0.319 0.000 0.826 68 A HN 0.481 nan 8.150 nan 0.000 0.444 69 K N -0.401 120.160 120.400 0.268 0.000 2.063 69 K HA -0.129 4.190 4.320 -0.001 0.000 0.208 69 K C 2.274 178.955 176.600 0.134 0.000 1.048 69 K CA 1.662 58.108 56.287 0.264 0.000 0.928 69 K CB -0.205 32.441 32.500 0.243 0.000 0.713 69 K HN 0.438 nan 8.250 nan 0.000 0.442 70 S N 0.866 116.597 115.700 0.051 0.000 2.368 70 S HA -0.093 4.376 4.470 -0.001 0.000 0.225 70 S C 1.884 176.490 174.600 0.009 0.000 1.030 70 S CA 1.271 59.480 58.200 0.015 0.000 0.999 70 S CB -0.179 63.010 63.200 -0.018 0.000 0.844 70 S HN 0.272 nan 8.310 nan 0.000 0.459 71 I N 1.220 121.755 120.570 -0.058 0.000 2.233 71 I HA -0.129 4.040 4.170 -0.001 0.000 0.243 71 I C 1.954 177.996 176.117 -0.125 0.000 1.093 71 I CA 1.026 62.224 61.300 -0.169 0.000 1.380 71 I CB -0.346 37.492 38.000 -0.271 0.000 1.067 71 I HN 0.213 nan 8.210 nan 0.000 0.413 72 L N -0.601 120.534 121.223 -0.146 0.000 2.191 72 L HA -0.224 4.115 4.340 -0.001 0.000 0.212 72 L C 1.796 178.702 176.870 0.060 0.000 1.103 72 L CA 1.188 55.879 54.840 -0.248 0.000 0.769 72 L CB -0.513 40.994 42.059 -0.920 0.000 0.908 72 L HN 0.266 nan 8.230 nan 0.000 0.438 73 Y N 0.455 120.786 120.300 0.051 0.000 2.465 73 Y HA 0.132 4.681 4.550 -0.001 0.000 0.311 73 Y C 1.636 177.567 175.900 0.052 0.000 1.204 73 Y CA -0.392 57.788 58.100 0.133 0.000 1.272 73 Y CB -0.601 37.939 38.460 0.133 0.000 1.083 73 Y HN 0.009 nan 8.280 nan 0.000 0.508 74 G N -0.624 108.231 108.800 0.091 0.000 2.516 74 G HA2 0.359 4.318 3.960 -0.001 0.000 0.276 74 G HA3 0.359 4.318 3.960 -0.001 0.000 0.276 74 G C 0.823 175.739 174.900 0.027 0.000 1.390 74 G CA -0.136 44.984 45.100 0.033 0.000 1.050 74 G HN 0.386 nan 8.290 nan 0.000 0.519 75 G N -1.447 107.363 108.800 0.017 0.000 2.468 75 G HA2 0.236 4.195 3.960 -0.001 0.000 0.264 75 G HA3 0.236 4.195 3.960 -0.001 0.000 0.264 75 G C 0.496 175.402 174.900 0.010 0.000 1.460 75 G CA 0.235 45.345 45.100 0.017 0.000 1.060 75 G HN 0.428 nan 8.290 nan 0.000 0.543 76 D N -0.483 119.923 120.400 0.010 0.000 2.323 76 D HA -0.072 4.567 4.640 -0.001 0.000 0.209 76 D C 2.715 179.017 176.300 0.002 0.000 0.973 76 D CA 1.224 55.228 54.000 0.006 0.000 0.874 76 D CB 0.058 40.863 40.800 0.009 0.000 0.930 76 D HN 0.347 nan 8.370 nan 0.000 0.521 77 S N 0.066 115.773 115.700 0.011 0.000 2.453 77 S HA -0.049 4.420 4.470 -0.001 0.000 0.231 77 S C 1.172 175.779 174.600 0.012 0.000 1.005 77 S CA 0.008 58.218 58.200 0.016 0.000 0.949 77 S CB -0.292 62.929 63.200 0.035 0.000 0.774 77 S HN -0.070 nan 8.310 nan 0.000 0.510 78 V N 2.998 122.917 119.914 0.009 0.000 2.415 78 V HA 0.194 4.313 4.120 -0.001 0.000 0.267 78 V C 1.043 177.055 176.094 -0.137 0.000 1.042 78 V CA -0.007 62.285 62.300 -0.012 0.000 1.000 78 V CB 0.788 32.594 31.823 -0.027 0.000 1.015 78 V HN 0.417 nan 8.190 nan 0.000 0.478 79 K N 3.248 123.460 120.400 -0.314 0.000 2.308 79 K HA 0.398 4.717 4.320 -0.001 0.000 0.197 79 K C 0.866 177.028 176.600 -0.731 0.000 1.049 79 K CA 0.717 56.710 56.287 -0.491 0.000 0.991 79 K CB 0.785 32.952 32.500 -0.556 0.000 0.836 79 K HN 0.879 nan 8.250 nan 0.000 0.500 80 G N 0.461 108.746 108.800 -0.858 0.000 2.317 80 G HA2 0.274 4.233 3.960 -0.001 0.000 0.293 80 G HA3 0.274 4.233 3.960 -0.001 0.000 0.293 80 G C -1.741 173.033 174.900 -0.211 0.000 1.287 80 G CA -0.488 44.297 45.100 -0.525 0.000 0.850 80 G HN 0.001 nan 8.290 nan 0.000 0.515 81 V N -2.288 117.637 119.914 0.020 0.000 3.040 81 V HA 0.893 5.012 4.120 -0.001 0.000 0.312 81 V C -0.482 175.697 176.094 0.142 0.000 1.115 81 V CA -1.228 61.140 62.300 0.114 0.000 0.998 81 V CB 1.867 33.682 31.823 -0.013 0.000 1.042 81 V HN 0.873 nan 8.190 nan 0.000 0.433 82 I N 3.629 124.268 120.570 0.115 0.000 2.406 82 I HA 0.459 4.628 4.170 -0.001 0.000 0.290 82 I C -0.796 175.259 176.117 -0.104 0.000 0.999 82 I CA -0.633 60.697 61.300 0.050 0.000 1.124 82 I CB 2.022 40.098 38.000 0.127 0.000 1.289 82 I HN 0.461 nan 8.210 nan 0.000 0.441 83 I N 5.557 125.984 120.570 -0.238 0.000 2.317 83 I HA 0.067 4.236 4.170 -0.001 0.000 0.286 83 I C 1.184 177.164 176.117 -0.228 0.000 1.119 83 I CA -0.126 60.950 61.300 -0.373 0.000 1.228 83 I CB 0.183 37.718 38.000 -0.775 0.000 1.476 83 I HN 0.571 nan 8.210 nan 0.000 0.514 84 S N 2.001 117.612 115.700 -0.149 0.000 3.120 84 S HA 0.101 4.570 4.470 -0.001 0.000 0.259 84 S C 0.283 174.793 174.600 -0.150 0.000 1.191 84 S CA -0.478 57.653 58.200 -0.115 0.000 1.257 84 S CB -0.563 62.595 63.200 -0.070 0.000 0.964 84 S HN 0.444 nan 8.310 nan 0.000 0.473 85 D N 1.789 122.095 120.400 -0.156 0.000 2.478 85 D HA 0.237 4.876 4.640 -0.001 0.000 0.263 85 D C 1.682 177.903 176.300 -0.131 0.000 1.153 85 D CA -0.034 53.892 54.000 -0.124 0.000 1.038 85 D CB 0.867 41.621 40.800 -0.077 0.000 1.120 85 D HN 0.358 nan 8.370 nan 0.000 0.564 86 T N -2.184 112.311 114.554 -0.098 0.000 2.821 86 T HA -0.167 4.182 4.350 -0.001 0.000 0.267 86 T C 0.802 175.428 174.700 -0.123 0.000 1.046 86 T CA 0.570 62.607 62.100 -0.105 0.000 1.139 86 T CB -0.190 68.642 68.868 -0.061 0.000 0.871 86 T HN 0.410 nan 8.240 nan 0.000 0.454 87 N N 0.761 119.411 118.700 -0.083 0.000 2.708 87 N HA -0.137 4.602 4.740 -0.001 0.000 0.249 87 N C 0.601 176.035 175.510 -0.126 0.000 1.097 87 N CA 0.770 53.771 53.050 -0.081 0.000 0.710 87 N CB -1.559 36.846 38.487 -0.137 0.000 1.032 87 N HN 0.516 nan 8.380 nan 0.000 0.551 88 L N -0.756 120.413 121.223 -0.090 0.000 2.313 88 L HA 0.018 4.357 4.340 -0.001 0.000 0.214 88 L C 1.230 178.086 176.870 -0.024 0.000 1.119 88 L CA 0.488 55.279 54.840 -0.082 0.000 0.809 88 L CB -0.147 41.885 42.059 -0.046 0.000 0.933 88 L HN 0.173 nan 8.230 nan 0.000 0.449 89 N N 0.798 119.502 118.700 0.006 0.000 2.401 89 N HA 0.065 4.804 4.740 -0.001 0.000 0.255 89 N C -1.812 173.734 175.510 0.061 0.000 1.110 89 N CA -1.474 51.598 53.050 0.036 0.000 0.949 89 N CB 1.648 40.164 38.487 0.047 0.000 1.110 89 N HN -0.148 nan 8.380 nan 0.000 0.490 90 P HA -0.157 nan 4.420 nan 0.000 0.217 90 P C 0.614 177.977 177.300 0.105 0.000 1.151 90 P CA 1.460 64.616 63.100 0.093 0.000 0.849 90 P CB 0.375 32.124 31.700 0.082 0.000 0.787 91 E N -0.690 119.563 120.200 0.088 0.000 2.110 91 E HA -0.162 4.187 4.350 -0.001 0.000 0.193 91 E C 2.195 178.865 176.600 0.117 0.000 0.988 91 E CA 0.811 57.264 56.400 0.088 0.000 0.804 91 E CB -0.300 29.438 29.700 0.063 0.000 0.745 91 E HN 0.277 nan 8.360 nan 0.000 0.458 92 R N 0.613 121.195 120.500 0.137 0.000 2.075 92 R HA -0.029 4.310 4.340 -0.001 0.000 0.232 92 R C 2.405 178.891 176.300 0.310 0.000 1.126 92 R CA 0.878 57.099 56.100 0.200 0.000 0.963 92 R CB -0.129 30.296 30.300 0.208 0.000 0.858 92 R HN 0.097 nan 8.270 nan 0.000 0.435 93 R N 0.461 121.121 120.500 0.266 0.000 2.081 93 R HA -0.122 4.217 4.340 -0.001 0.000 0.235 93 R C 2.288 178.795 176.300 0.343 0.000 1.131 93 R CA 1.004 57.299 56.100 0.324 0.000 0.960 93 R CB -0.461 29.961 30.300 0.204 0.000 0.856 93 R HN 0.112 nan 8.270 nan 0.000 0.436 94 L N 0.939 122.309 121.223 0.244 0.000 2.131 94 L HA -0.067 4.272 4.340 -0.001 0.000 0.210 94 L C 2.204 179.206 176.870 0.219 0.000 1.092 94 L CA 1.753 56.720 54.840 0.211 0.000 0.759 94 L CB -0.590 41.554 42.059 0.142 0.000 0.903 94 L HN 0.102 nan 8.230 nan 0.000 0.435 95 A N -1.027 121.907 122.820 0.191 0.000 1.902 95 A HA -0.236 4.083 4.320 -0.001 0.000 0.217 95 A C 2.061 179.800 177.584 0.259 0.000 1.181 95 A CA 1.878 53.984 52.037 0.115 0.000 0.623 95 A CB -1.347 17.659 19.000 0.011 0.000 0.818 95 A HN 0.665 nan 8.150 nan 0.000 0.443 96 W N 0.073 121.636 121.300 0.439 0.000 2.425 96 W HA -0.025 4.634 4.660 -0.001 0.000 0.277 96 W C 2.291 179.093 176.519 0.470 0.000 1.231 96 W CA 1.095 58.735 57.345 0.493 0.000 1.248 96 W CB -0.016 29.617 29.460 0.287 0.000 1.117 96 W HN 0.450 nan 8.180 nan 0.000 0.568 97 E N -0.446 120.075 120.200 0.535 0.000 2.028 97 E HA -0.201 4.148 4.350 -0.001 0.000 0.191 97 E C 2.305 179.106 176.600 0.335 0.000 0.988 97 E CA 2.079 58.712 56.400 0.387 0.000 0.799 97 E CB -0.574 29.297 29.700 0.286 0.000 0.755 97 E HN 0.235 nan 8.360 nan 0.000 0.447 98 T N -0.477 114.250 114.554 0.288 0.000 2.833 98 T HA -0.193 4.157 4.350 -0.001 0.000 0.269 98 T C 1.772 176.645 174.700 0.288 0.000 1.054 98 T CA 0.851 63.079 62.100 0.213 0.000 1.135 98 T CB -0.413 68.539 68.868 0.140 0.000 0.869 98 T HN 0.122 nan 8.240 nan 0.000 0.466 99 F N 2.803 122.914 119.950 0.268 0.000 2.102 99 F HA 0.182 4.708 4.527 -0.002 0.000 0.298 99 F C 2.627 178.761 175.800 0.557 0.000 1.105 99 F CA 0.870 59.117 58.000 0.412 0.000 1.239 99 F CB -0.979 38.350 39.000 0.548 0.000 0.991 99 F HN 0.275 nan 8.300 nan 0.000 0.474 100 A N -0.049 123.078 122.820 0.513 0.000 1.930 100 A HA -0.198 4.122 4.320 -0.001 0.000 0.217 100 A C 2.285 179.978 177.584 0.181 0.000 1.175 100 A CA 1.671 53.966 52.037 0.431 0.000 0.627 100 A CB -0.817 18.483 19.000 0.501 0.000 0.815 100 A HN 0.454 nan 8.150 nan 0.000 0.443 101 K N -0.190 120.298 120.400 0.147 0.000 2.283 101 K HA -0.146 4.174 4.320 -0.001 0.000 0.202 101 K C 1.925 178.477 176.600 -0.080 0.000 1.048 101 K CA 1.405 57.716 56.287 0.040 0.000 0.948 101 K CB -0.068 32.469 32.500 0.061 0.000 0.742 101 K HN 0.666 nan 8.250 nan 0.000 0.458 102 E N -0.703 119.424 120.200 -0.122 0.000 2.158 102 E HA -0.144 4.205 4.350 -0.001 0.000 0.191 102 E C 0.375 176.585 176.600 -0.650 0.000 0.982 102 E CA 0.816 57.006 56.400 -0.350 0.000 0.823 102 E CB 0.180 29.659 29.700 -0.369 0.000 0.766 102 E HN 0.407 nan 8.360 nan 0.000 0.468 103 Y N -0.698 119.276 120.300 -0.543 0.000 2.584 103 Y HA 0.349 4.898 4.550 -0.001 0.000 0.254 103 Y C 0.803 176.066 175.900 -1.061 0.000 1.177 103 Y CA 0.119 57.659 58.100 -0.933 0.000 1.216 103 Y CB 1.445 38.874 38.460 -1.717 0.000 1.172 103 Y HN 0.129 nan 8.280 nan 0.000 0.529 104 G N 0.030 108.542 108.800 -0.480 0.000 2.298 104 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.287 104 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.287 104 G C -0.551 174.218 174.900 -0.218 0.000 1.075 104 G CA -0.219 44.694 45.100 -0.312 0.000 0.960 104 G HN 0.235 nan 8.290 nan 0.000 0.502 105 W N -0.568 120.765 121.300 0.055 0.000 2.799 105 W HA 0.660 5.319 4.660 -0.001 0.000 0.349 105 W C 0.286 176.855 176.519 0.083 0.000 1.100 105 W CA -1.753 55.632 57.345 0.066 0.000 1.174 105 W CB 1.663 31.173 29.460 0.083 0.000 1.427 105 W HN 0.164 nan 8.180 nan 0.000 0.547 106 K N 1.526 122.121 120.400 0.325 0.000 2.213 106 K HA 0.509 4.829 4.320 -0.001 0.000 0.270 106 K C -1.050 175.660 176.600 0.183 0.000 1.002 106 K CA -0.348 56.062 56.287 0.205 0.000 0.868 106 K CB 1.395 33.984 32.500 0.150 0.000 1.093 106 K HN 0.232 nan 8.250 nan 0.000 0.454 107 V N 4.584 124.584 119.914 0.144 0.000 2.407 107 V HA 0.250 4.369 4.120 -0.001 0.000 0.278 107 V C -0.231 175.835 176.094 -0.047 0.000 1.037 107 V CA -0.430 61.925 62.300 0.092 0.000 0.900 107 V CB 1.280 33.181 31.823 0.131 0.000 0.983 107 V HN 0.847 nan 8.190 nan 0.000 0.459 108 E N 3.208 123.377 120.200 -0.052 0.000 2.320 108 E HA 0.588 4.937 4.350 -0.001 0.000 0.264 108 E C -1.437 175.113 176.600 -0.084 0.000 0.923 108 E CA -0.988 55.347 56.400 -0.108 0.000 0.796 108 E CB 2.184 31.880 29.700 -0.006 0.000 1.262 108 E HN 0.616 nan 8.360 nan 0.000 0.428 109 H N 0.983 120.041 119.070 -0.019 0.000 2.529 109 H HA 0.358 4.913 4.556 -0.002 0.000 0.348 109 H C -0.909 174.325 175.328 -0.157 0.000 1.079 109 H CA -0.858 55.155 56.048 -0.058 0.000 1.198 109 H CB 1.598 31.377 29.762 0.029 0.000 1.521 109 H HN 0.185 nan 8.280 nan 0.000 0.514 110 K N 3.042 123.368 120.400 -0.124 0.000 2.464 110 K HA 0.337 4.656 4.320 -0.001 0.000 0.252 110 K C -1.351 175.038 176.600 -0.351 0.000 1.000 110 K CA -0.515 55.518 56.287 -0.423 0.000 0.951 110 K CB 0.230 32.245 32.500 -0.807 0.000 1.183 110 K HN 0.290 nan 8.250 nan 0.000 0.445 111 V N 5.312 125.016 119.914 -0.351 0.000 2.498 111 V HA 0.396 4.515 4.120 -0.001 0.000 0.279 111 V C -0.414 175.430 176.094 -0.417 0.000 1.048 111 V CA -0.377 61.795 62.300 -0.213 0.000 0.967 111 V CB 0.445 32.241 31.823 -0.045 0.000 0.988 111 V HN 0.531 nan 8.190 nan 0.000 0.473 112 F N 2.506 122.361 119.950 -0.158 0.000 2.371 112 F HA 0.328 4.854 4.527 -0.002 0.000 0.343 112 F C 0.267 176.044 175.800 -0.037 0.000 1.150 112 F CA -1.120 56.812 58.000 -0.114 0.000 1.220 112 F CB 0.665 39.590 39.000 -0.124 0.000 1.475 112 F HN 0.457 nan 8.300 nan 0.000 0.521 113 D N 2.577 123.023 120.400 0.076 0.000 2.374 113 D HA 0.331 4.970 4.640 -0.001 0.000 0.240 113 D C -0.776 175.593 176.300 0.114 0.000 1.229 113 D CA 0.224 54.286 54.000 0.103 0.000 0.895 113 D CB 0.801 41.640 40.800 0.065 0.000 1.046 113 D HN 0.120 nan 8.370 nan 0.000 0.498 114 V N 5.743 125.751 119.914 0.157 0.000 2.555 114 V HA 0.421 4.541 4.120 -0.001 0.000 0.302 114 V C -1.948 174.247 176.094 0.168 0.000 1.038 114 V CA -1.854 60.524 62.300 0.130 0.000 0.887 114 V CB 1.859 33.743 31.823 0.102 0.000 0.991 114 V HN 0.537 nan 8.190 nan 0.000 0.434 115 P HA -0.049 nan 4.420 nan 0.000 0.266 115 P C 0.645 177.952 177.300 0.013 0.000 1.195 115 P CA 0.029 63.203 63.100 0.123 0.000 0.768 115 P CB 0.539 32.281 31.700 0.070 0.000 0.838 116 W N 3.745 124.872 121.300 -0.289 0.000 2.302 116 W HA -0.281 4.378 4.660 -0.001 0.000 0.320 116 W C 1.441 177.793 176.519 -0.278 0.000 1.241 116 W CA 2.740 59.726 57.345 -0.597 0.000 1.264 116 W CB -1.174 27.733 29.460 -0.921 0.000 1.154 116 W HN 0.437 nan 8.180 nan 0.000 0.483 117 T N -0.834 113.508 114.554 -0.354 0.000 2.699 117 T HA -0.326 4.023 4.350 -0.001 0.000 0.268 117 T C 1.501 175.991 174.700 -0.349 0.000 1.036 117 T CA 1.908 63.783 62.100 -0.374 0.000 1.147 117 T CB -0.693 68.107 68.868 -0.113 0.000 0.862 117 T HN 0.147 nan 8.240 nan 0.000 0.446 118 E N 1.366 121.428 120.200 -0.230 0.000 2.072 118 E HA 0.030 4.380 4.350 -0.001 0.000 0.191 118 E C 2.097 178.564 176.600 -0.222 0.000 0.985 118 E CA 0.907 57.206 56.400 -0.170 0.000 0.801 118 E CB -0.739 28.913 29.700 -0.081 0.000 0.750 118 E HN 0.624 nan 8.360 nan 0.000 0.452 119 L N -0.477 120.572 121.223 -0.291 0.000 2.083 119 L HA -0.166 4.173 4.340 -0.001 0.000 0.209 119 L C 2.384 179.015 176.870 -0.398 0.000 1.083 119 L CA 0.905 55.571 54.840 -0.290 0.000 0.752 119 L CB -0.413 41.488 42.059 -0.263 0.000 0.899 119 L HN 0.092 nan 8.230 nan 0.000 0.433 120 V N -0.026 119.500 119.914 -0.647 0.000 2.307 120 V HA -0.306 3.814 4.120 -0.001 0.000 0.245 120 V C 2.552 178.460 176.094 -0.310 0.000 1.045 120 V CA 1.906 63.859 62.300 -0.577 0.000 1.024 120 V CB -0.562 30.820 31.823 -0.736 0.000 0.651 120 V HN 0.448 nan 8.190 nan 0.000 0.449 121 K N 0.212 120.453 120.400 -0.264 0.000 2.032 121 K HA -0.211 4.108 4.320 -0.001 0.000 0.209 121 K C 2.401 178.926 176.600 -0.125 0.000 1.048 121 K CA 1.674 57.864 56.287 -0.162 0.000 0.927 121 K CB -0.118 32.303 32.500 -0.133 0.000 0.712 121 K HN 0.378 nan 8.250 nan 0.000 0.441 122 R N 0.138 120.562 120.500 -0.128 0.000 2.092 122 R HA -0.103 4.236 4.340 -0.001 0.000 0.231 122 R C 2.187 178.435 176.300 -0.086 0.000 1.119 122 R CA 1.564 57.609 56.100 -0.090 0.000 0.970 122 R CB -0.440 29.813 30.300 -0.079 0.000 0.864 122 R HN 0.292 nan 8.270 nan 0.000 0.440 123 N N 0.706 119.339 118.700 -0.113 0.000 2.309 123 N HA -0.130 4.609 4.740 -0.001 0.000 0.182 123 N C 1.467 176.934 175.510 -0.072 0.000 1.018 123 N CA 1.427 54.424 53.050 -0.089 0.000 0.876 123 N CB 0.040 38.460 38.487 -0.111 0.000 0.972 123 N HN 0.157 nan 8.380 nan 0.000 0.434 124 S N -1.136 114.513 115.700 -0.085 0.000 2.561 124 S HA 0.048 4.518 4.470 -0.001 0.000 0.225 124 S C 0.709 175.282 174.600 -0.045 0.000 0.977 124 S CA 0.372 58.535 58.200 -0.062 0.000 0.926 124 S CB -0.098 63.059 63.200 -0.072 0.000 0.769 124 S HN 0.301 nan 8.310 nan 0.000 0.533 125 K N 0.461 120.834 120.400 -0.045 0.000 2.896 125 K HA 0.361 4.681 4.320 -0.001 0.000 0.210 125 K C 0.399 176.982 176.600 -0.028 0.000 1.116 125 K CA -0.220 56.047 56.287 -0.034 0.000 1.050 125 K CB 0.572 33.051 32.500 -0.035 0.000 0.812 125 K HN 0.176 nan 8.250 nan 0.000 0.462 126 R N 0.172 120.657 120.500 -0.026 0.000 2.509 126 R HA 0.123 4.462 4.340 -0.001 0.000 0.297 126 R C 0.971 177.264 176.300 -0.011 0.000 0.951 126 R CA 0.330 56.418 56.100 -0.020 0.000 1.103 126 R CB 0.881 31.167 30.300 -0.023 0.000 1.283 126 R HN 0.416 nan 8.270 nan 0.000 0.534 127 G N 1.472 110.266 108.800 -0.009 0.000 2.690 127 G HA2 -0.472 3.487 3.960 -0.001 0.000 0.334 127 G HA3 -0.472 3.487 3.960 -0.001 0.000 0.334 127 G C 1.055 175.958 174.900 0.005 0.000 1.250 127 G CA 1.404 46.503 45.100 -0.002 0.000 0.994 127 G HN 0.251 nan 8.290 nan 0.000 0.549 128 T N 1.163 115.722 114.554 0.009 0.000 2.737 128 T HA -0.092 4.257 4.350 -0.001 0.000 0.269 128 T C 2.131 176.842 174.700 0.018 0.000 1.040 128 T CA 2.044 64.154 62.100 0.016 0.000 1.142 128 T CB -0.206 68.673 68.868 0.018 0.000 0.861 128 T HN 0.563 nan 8.240 nan 0.000 0.456 129 K N 0.917 121.322 120.400 0.009 0.000 2.459 129 K HA 0.358 4.678 4.320 -0.001 0.000 0.193 129 K C 0.986 177.589 176.600 0.005 0.000 1.030 129 K CA -0.240 56.050 56.287 0.006 0.000 1.026 129 K CB 0.124 32.621 32.500 -0.005 0.000 0.809 129 K HN 0.297 nan 8.250 nan 0.000 0.504 130 A N 1.312 124.135 122.820 0.005 0.000 2.466 130 A HA 0.242 4.561 4.320 -0.001 0.000 0.238 130 A C 0.044 177.638 177.584 0.017 0.000 1.074 130 A CA -0.138 51.900 52.037 0.002 0.000 0.774 130 A CB 0.519 19.517 19.000 -0.003 0.000 1.015 130 A HN -0.011 nan 8.150 nan 0.000 0.498 131 V N 3.470 123.393 119.914 0.016 0.000 2.628 131 V HA 0.415 4.534 4.120 -0.001 0.000 0.306 131 V C -2.069 174.047 176.094 0.038 0.000 1.045 131 V CA -1.483 60.837 62.300 0.034 0.000 0.905 131 V CB 1.804 33.649 31.823 0.037 0.000 0.997 131 V HN 0.908 nan 8.190 nan 0.000 0.436 132 P HA 0.043 nan 4.420 nan 0.000 0.264 132 P C 0.946 178.289 177.300 0.071 0.000 1.193 132 P CA 0.064 63.195 63.100 0.051 0.000 0.763 132 P CB 0.942 32.673 31.700 0.050 0.000 0.810 133 I N 3.269 123.886 120.570 0.078 0.000 2.143 133 I HA -0.326 3.843 4.170 -0.001 0.000 0.245 133 I C 1.412 177.633 176.117 0.173 0.000 1.068 133 I CA 2.014 63.394 61.300 0.133 0.000 1.326 133 I CB -0.589 37.486 38.000 0.125 0.000 1.028 133 I HN 0.259 nan 8.210 nan 0.000 0.412 134 D N -0.415 120.050 120.400 0.110 0.000 2.144 134 D HA -0.132 4.508 4.640 -0.001 0.000 0.199 134 D C 2.380 178.730 176.300 0.083 0.000 0.984 134 D CA 1.466 55.517 54.000 0.085 0.000 0.834 134 D CB -0.325 40.506 40.800 0.051 0.000 0.955 134 D HN 0.310 nan 8.370 nan 0.000 0.465 135 V N 0.684 120.645 119.914 0.078 0.000 2.379 135 V HA -0.164 3.955 4.120 -0.001 0.000 0.245 135 V C 2.353 178.510 176.094 0.106 0.000 1.044 135 V CA 0.847 63.185 62.300 0.063 0.000 1.036 135 V CB -0.350 31.497 31.823 0.039 0.000 0.664 135 V HN 0.142 nan 8.190 nan 0.000 0.453 136 L N 0.408 121.725 121.223 0.157 0.000 2.046 136 L HA -0.135 4.205 4.340 -0.001 0.000 0.208 136 L C 2.550 179.649 176.870 0.382 0.000 1.077 136 L CA 2.016 57.000 54.840 0.240 0.000 0.747 136 L CB -0.711 41.481 42.059 0.222 0.000 0.896 136 L HN 0.208 nan 8.230 nan 0.000 0.432 137 R N -0.590 120.119 120.500 0.347 0.000 2.083 137 R HA -0.173 4.167 4.340 -0.001 0.000 0.237 137 R C 2.609 178.957 176.300 0.080 0.000 1.137 137 R CA 1.992 58.137 56.100 0.076 0.000 0.951 137 R CB -1.178 29.088 30.300 -0.056 0.000 0.851 137 R HN 0.520 nan 8.270 nan 0.000 0.434 138 S N -0.756 114.990 115.700 0.078 0.000 2.382 138 S HA -0.102 4.368 4.470 -0.001 0.000 0.228 138 S C 1.895 176.535 174.600 0.067 0.000 1.027 138 S CA 1.555 59.783 58.200 0.048 0.000 0.991 138 S CB -0.123 63.094 63.200 0.028 0.000 0.823 138 S HN 0.415 nan 8.310 nan 0.000 0.469 139 M N -0.481 119.184 119.600 0.109 0.000 2.229 139 M HA -0.024 4.455 4.480 -0.001 0.000 0.264 139 M C 1.997 178.383 176.300 0.143 0.000 1.063 139 M CA 1.351 56.711 55.300 0.100 0.000 1.114 139 M CB -0.508 32.151 32.600 0.099 0.000 1.387 139 M HN 0.496 nan 8.290 nan 0.000 0.420 140 Y N 1.488 121.848 120.300 0.100 0.000 2.224 140 Y HA -0.219 4.330 4.550 -0.001 0.000 0.289 140 Y C 2.373 178.299 175.900 0.045 0.000 1.146 140 Y CA 1.735 59.908 58.100 0.122 0.000 1.182 140 Y CB -0.233 38.368 38.460 0.235 0.000 0.983 140 Y HN 0.097 nan 8.280 nan 0.000 0.524 141 K N -0.483 119.865 120.400 -0.086 0.000 2.057 141 K HA -0.141 4.178 4.320 -0.001 0.000 0.207 141 K C 2.185 178.704 176.600 -0.135 0.000 1.049 141 K CA 1.655 57.836 56.287 -0.176 0.000 0.931 141 K CB -0.255 32.204 32.500 -0.069 0.000 0.714 141 K HN 0.282 nan 8.250 nan 0.000 0.440 142 S N 0.864 116.530 115.700 -0.057 0.000 2.399 142 S HA -0.171 4.298 4.470 -0.001 0.000 0.231 142 S C 1.698 176.288 174.600 -0.016 0.000 1.022 142 S CA 1.470 59.655 58.200 -0.025 0.000 0.983 142 S CB -0.224 62.974 63.200 -0.002 0.000 0.803 142 S HN 0.322 nan 8.310 nan 0.000 0.480 143 M N 1.902 121.477 119.600 -0.042 0.000 2.132 143 M HA 0.015 4.494 4.480 -0.001 0.000 0.263 143 M C 1.857 178.140 176.300 -0.028 0.000 1.065 143 M CA 1.473 56.767 55.300 -0.009 0.000 1.122 143 M CB -0.355 32.245 32.600 -0.000 0.000 1.365 143 M HN 0.049 nan 8.290 nan 0.000 0.411 144 R N -0.227 120.155 120.500 -0.197 0.000 2.096 144 R HA -0.137 4.202 4.340 -0.001 0.000 0.235 144 R C 2.092 178.329 176.300 -0.105 0.000 1.127 144 R CA 1.833 57.813 56.100 -0.200 0.000 0.968 144 R CB -0.463 29.636 30.300 -0.334 0.000 0.861 144 R HN 0.570 nan 8.270 nan 0.000 0.440 145 E N -0.349 119.805 120.200 -0.077 0.000 2.110 145 E HA -0.239 4.110 4.350 -0.001 0.000 0.193 145 E C 1.680 178.269 176.600 -0.018 0.000 0.988 145 E CA 1.182 57.553 56.400 -0.048 0.000 0.804 145 E CB -0.182 29.501 29.700 -0.029 0.000 0.745 145 E HN 0.372 nan 8.360 nan 0.000 0.458 146 Y N 1.334 121.589 120.300 -0.076 0.000 2.224 146 Y HA -0.137 4.412 4.550 -0.002 0.000 0.289 146 Y C 1.788 177.653 175.900 -0.059 0.000 1.146 146 Y CA 1.233 59.296 58.100 -0.062 0.000 1.182 146 Y CB -0.053 38.365 38.460 -0.070 0.000 0.983 146 Y HN -0.070 nan 8.280 nan 0.000 0.524 147 L N -0.289 120.861 121.223 -0.122 0.000 2.552 147 L HA 0.125 4.465 4.340 -0.001 0.000 0.227 147 L C 1.707 178.470 176.870 -0.178 0.000 1.146 147 L CA 0.791 55.526 54.840 -0.176 0.000 0.858 147 L CB -0.720 41.320 42.059 -0.033 0.000 0.969 147 L HN 0.514 nan 8.230 nan 0.000 0.451 148 G N 0.560 109.265 108.800 -0.159 0.000 2.137 148 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.237 148 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.237 148 G C 0.053 174.892 174.900 -0.102 0.000 1.002 148 G CA -0.227 44.797 45.100 -0.128 0.000 0.702 148 G HN 0.211 nan 8.290 nan 0.000 0.515 149 L N 1.434 122.596 121.223 -0.102 0.000 2.357 149 L HA 0.489 4.828 4.340 -0.001 0.000 0.273 149 L C -1.183 175.614 176.870 -0.122 0.000 1.080 149 L CA -2.251 52.530 54.840 -0.100 0.000 0.803 149 L CB 1.016 43.018 42.059 -0.095 0.000 1.174 149 L HN -0.010 nan 8.230 nan 0.000 0.443 150 P HA 0.125 nan 4.420 nan 0.000 0.268 150 P C -1.028 176.129 177.300 -0.237 0.000 1.205 150 P CA -0.044 62.945 63.100 -0.184 0.000 0.771 150 P CB 1.216 32.798 31.700 -0.196 0.000 0.858 151 V N 0.645 120.399 119.914 -0.266 0.000 3.007 151 V HA 0.527 4.647 4.120 -0.001 0.000 0.311 151 V C -0.687 175.226 176.094 -0.301 0.000 1.120 151 V CA -1.107 61.043 62.300 -0.250 0.000 0.980 151 V CB 1.349 33.089 31.823 -0.139 0.000 1.033 151 V HN 0.384 nan 8.190 nan 0.000 0.429 152 Y N 0.000 120.271 120.300 -0.048 0.000 2.660 152 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 152 Y CA 0.000 58.077 58.100 -0.039 0.000 1.940 152 Y CB 0.000 38.437 38.460 -0.038 0.000 1.050 152 Y HN 0.000 nan 8.280 nan 0.000 0.758