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 1q81_1_J DATA FIRST_RESID 1 DATA SEQUENCE KPGAMYRNSS KPAYTRREYI SGIPGKKIAQ FDMGNNGAGP TYPAQVELVV DATA SEQUENCE EKPVQIRHNA LEAARVAANR YVQNSGAAAN YKFRIRKFPF HVIRENKXXX DATA SEQUENCE XXXXXXXXDG MRAPFGKPVG TAARVHGANH IFIAWVNPDP NVEEAWRRAK DATA SEQUENCE MKVTPTINID SSPAGNA 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.636 176.600 0.061 0.000 0.988 1 K CA 0.000 56.327 56.287 0.066 0.000 0.838 1 K CB 0.000 32.576 32.500 0.127 0.000 1.064 2 P HA 0.166 nan 4.420 nan 0.000 0.274 2 P C 0.830 178.142 177.300 0.020 0.000 1.231 2 P CA -0.320 62.783 63.100 0.006 0.000 0.790 2 P CB 0.593 32.277 31.700 -0.027 0.000 0.951 3 G N 0.824 109.640 108.800 0.027 0.000 2.471 3 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.219 3 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.219 3 G C 1.347 176.250 174.900 0.005 0.000 1.125 3 G CA 0.597 45.728 45.100 0.050 0.000 0.775 3 G HN 0.594 nan 8.290 nan 0.000 0.548 4 A N 0.567 123.364 122.820 -0.038 0.000 2.076 4 A HA 0.046 4.366 4.320 -0.000 0.000 0.220 4 A C 2.311 179.815 177.584 -0.134 0.000 1.160 4 A CA 1.438 53.435 52.037 -0.067 0.000 0.653 4 A CB -0.305 18.657 19.000 -0.063 0.000 0.801 4 A HN 0.426 nan 8.150 nan 0.000 0.455 5 M N -2.607 116.847 119.600 -0.242 0.000 2.447 5 M HA 0.023 4.503 4.480 -0.000 0.000 0.264 5 M C 0.402 176.297 176.300 -0.676 0.000 1.095 5 M CA 1.127 56.098 55.300 -0.549 0.000 1.125 5 M CB 0.156 32.231 32.600 -0.875 0.000 1.389 5 M HN 0.598 nan 8.290 nan 0.000 0.459 6 Y N -1.793 118.509 120.300 0.004 0.000 2.791 6 Y HA 0.227 4.777 4.550 -0.000 0.000 0.263 6 Y C 1.688 177.596 175.900 0.013 0.000 1.089 6 Y CA -0.615 57.495 58.100 0.017 0.000 1.253 6 Y CB -0.100 38.383 38.460 0.037 0.000 1.360 6 Y HN 0.109 nan 8.280 nan 0.000 0.569 7 R N 0.575 121.133 120.500 0.098 0.000 2.316 7 R HA 0.070 4.410 4.340 -0.000 0.000 0.202 7 R C -0.747 175.562 176.300 0.016 0.000 1.029 7 R CA 0.655 56.787 56.100 0.053 0.000 1.018 7 R CB -0.398 29.915 30.300 0.022 0.000 0.888 7 R HN 0.279 nan 8.270 nan 0.000 0.471 8 N N 0.094 118.801 118.700 0.013 0.000 2.466 8 N HA 0.136 4.876 4.740 -0.000 0.000 0.294 8 N C -1.133 174.365 175.510 -0.020 0.000 1.129 8 N CA -0.617 52.424 53.050 -0.015 0.000 0.931 8 N CB 1.906 40.382 38.487 -0.019 0.000 1.193 8 N HN -0.075 nan 8.380 nan 0.000 0.500 9 S N 0.383 116.051 115.700 -0.054 0.000 3.700 9 S HA 0.075 4.545 4.470 -0.000 0.000 0.192 9 S C 0.589 175.166 174.600 -0.037 0.000 1.430 9 S CA -0.578 57.578 58.200 -0.073 0.000 0.999 9 S CB -0.441 62.690 63.200 -0.115 0.000 1.411 9 S HN 0.666 nan 8.310 nan 0.000 0.491 10 S N 0.258 115.953 115.700 -0.009 0.000 2.523 10 S HA 0.301 4.771 4.470 -0.000 0.000 0.217 10 S C 0.441 175.058 174.600 0.029 0.000 0.996 10 S CA -0.398 57.805 58.200 0.006 0.000 0.921 10 S CB 0.369 63.570 63.200 0.001 0.000 0.829 10 S HN 0.323 nan 8.310 nan 0.000 0.495 11 K N 1.995 122.427 120.400 0.055 0.000 2.106 11 K HA 0.548 4.868 4.320 -0.000 0.000 0.246 11 K C -2.690 173.987 176.600 0.129 0.000 0.987 11 K CA -2.178 54.166 56.287 0.095 0.000 0.904 11 K CB 0.328 32.911 32.500 0.138 0.000 1.071 11 K HN 0.073 nan 8.250 nan 0.000 0.453 12 P HA 0.025 nan 4.420 nan 0.000 0.274 12 P C -1.239 176.255 177.300 0.323 0.000 1.260 12 P CA -0.441 62.764 63.100 0.175 0.000 0.793 12 P CB 0.347 32.141 31.700 0.156 0.000 1.048 13 A N 0.650 123.647 122.820 0.296 0.000 2.409 13 A HA 0.239 4.559 4.320 -0.000 0.000 0.267 13 A C -1.068 176.770 177.584 0.422 0.000 1.127 13 A CA 0.183 52.476 52.037 0.426 0.000 0.795 13 A CB -0.854 18.284 19.000 0.229 0.000 1.061 13 A HN 0.524 nan 8.150 nan 0.000 0.502 14 Y N 3.164 123.568 120.300 0.173 0.000 2.646 14 Y HA 0.404 4.954 4.550 -0.000 0.000 0.334 14 Y C 1.034 176.888 175.900 -0.076 0.000 1.004 14 Y CA -0.002 58.066 58.100 -0.054 0.000 1.301 14 Y CB 1.384 39.710 38.460 -0.223 0.000 1.093 14 Y HN 0.748 nan 8.280 nan 0.000 0.530 15 T N -0.386 114.106 114.554 -0.104 0.000 3.028 15 T HA 0.245 4.595 4.350 -0.000 0.000 0.262 15 T C 0.282 174.915 174.700 -0.112 0.000 0.916 15 T CA -0.354 61.706 62.100 -0.068 0.000 0.873 15 T CB 0.070 68.971 68.868 0.055 0.000 1.232 15 T HN 0.237 nan 8.240 nan 0.000 0.529 16 R N 2.959 123.389 120.500 -0.116 0.000 2.474 16 R HA 0.261 4.601 4.340 -0.000 0.000 0.339 16 R C 1.032 177.261 176.300 -0.117 0.000 1.033 16 R CA -0.140 55.932 56.100 -0.047 0.000 0.997 16 R CB -0.299 30.115 30.300 0.190 0.000 0.963 16 R HN 0.481 nan 8.270 nan 0.000 0.438 17 R N 1.895 122.318 120.500 -0.129 0.000 2.235 17 R HA -0.094 4.246 4.340 -0.000 0.000 0.213 17 R C 1.222 177.418 176.300 -0.174 0.000 1.059 17 R CA 0.774 56.797 56.100 -0.128 0.000 0.997 17 R CB 0.278 30.525 30.300 -0.089 0.000 0.884 17 R HN 0.595 nan 8.270 nan 0.000 0.462 18 E N -0.003 120.017 120.200 -0.299 0.000 2.418 18 E HA -0.163 4.187 4.350 -0.000 0.000 0.197 18 E C 0.421 176.679 176.600 -0.570 0.000 1.026 18 E CA 1.044 57.156 56.400 -0.480 0.000 0.862 18 E CB -0.070 29.224 29.700 -0.675 0.000 0.799 18 E HN 0.518 nan 8.360 nan 0.000 0.518 19 Y N 0.268 120.524 120.300 -0.074 0.000 2.641 19 Y HA 0.437 4.987 4.550 -0.000 0.000 0.248 19 Y C 0.583 176.451 175.900 -0.052 0.000 1.170 19 Y CA -0.483 57.583 58.100 -0.056 0.000 1.201 19 Y CB 0.830 39.258 38.460 -0.054 0.000 1.232 19 Y HN -0.144 nan 8.280 nan 0.000 0.537 20 I N 0.508 121.086 120.570 0.014 0.000 2.647 20 I HA 0.502 4.672 4.170 -0.000 0.000 0.295 20 I C -0.531 175.588 176.117 0.004 0.000 1.078 20 I CA -0.849 60.458 61.300 0.012 0.000 1.048 20 I CB 2.307 40.236 38.000 -0.118 0.000 1.239 20 I HN -0.056 nan 8.210 nan 0.000 0.421 21 S N 2.306 118.030 115.700 0.040 0.000 2.588 21 S HA 0.821 5.291 4.470 -0.000 0.000 0.275 21 S C 0.144 174.766 174.600 0.036 0.000 1.130 21 S CA -0.159 58.055 58.200 0.023 0.000 0.855 21 S CB 1.940 65.154 63.200 0.023 0.000 1.116 21 S HN 1.429 nan 8.310 nan 0.000 0.472 22 G N 0.771 109.583 108.800 0.020 0.000 2.171 22 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.238 22 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.238 22 G C -0.256 174.652 174.900 0.013 0.000 1.039 22 G CA -0.061 45.052 45.100 0.022 0.000 0.759 22 G HN 0.949 nan 8.290 nan 0.000 0.501 23 I N 1.359 121.929 120.570 -0.001 0.000 2.379 23 I HA 0.255 4.425 4.170 -0.000 0.000 0.290 23 I C -1.358 174.738 176.117 -0.036 0.000 1.063 23 I CA -1.916 59.371 61.300 -0.021 0.000 1.351 23 I CB 0.669 38.650 38.000 -0.032 0.000 1.410 23 I HN -0.073 nan 8.210 nan 0.000 0.505 24 P HA 0.064 nan 4.420 nan 0.000 0.267 24 P C 0.330 177.576 177.300 -0.090 0.000 1.200 24 P CA -0.144 62.927 63.100 -0.049 0.000 0.772 24 P CB 0.504 32.179 31.700 -0.041 0.000 0.855 25 G N 1.588 110.363 108.800 -0.042 0.000 2.569 25 G HA2 0.189 4.149 3.960 -0.000 0.000 0.249 25 G HA3 0.189 4.149 3.960 -0.000 0.000 0.249 25 G C -0.490 174.367 174.900 -0.070 0.000 1.216 25 G CA -0.539 44.538 45.100 -0.039 0.000 0.845 25 G HN 0.528 nan 8.290 nan 0.000 0.568 26 K N 0.700 121.072 120.400 -0.047 0.000 2.322 26 K HA 0.143 4.463 4.320 -0.000 0.000 0.283 26 K C 0.983 177.711 176.600 0.213 0.000 1.042 26 K CA -0.278 56.025 56.287 0.026 0.000 0.958 26 K CB 0.533 33.066 32.500 0.054 0.000 0.984 26 K HN 0.428 nan 8.250 nan 0.000 0.473 27 K N 3.249 123.923 120.400 0.457 0.000 2.439 27 K HA 0.062 4.382 4.320 -0.000 0.000 0.197 27 K C 0.193 176.844 176.600 0.085 0.000 1.041 27 K CA 0.349 56.749 56.287 0.189 0.000 0.970 27 K CB -0.078 32.453 32.500 0.052 0.000 0.773 27 K HN 0.585 nan 8.250 nan 0.000 0.479 28 I N 1.619 122.238 120.570 0.081 0.000 2.581 28 I HA -0.099 4.071 4.170 -0.000 0.000 0.285 28 I C 1.423 177.539 176.117 -0.003 0.000 1.129 28 I CA -0.381 60.892 61.300 -0.045 0.000 1.397 28 I CB 1.039 38.928 38.000 -0.185 0.000 1.399 28 I HN 0.137 nan 8.210 nan 0.000 0.537 29 A N 6.594 129.399 122.820 -0.025 0.000 1.840 29 A HA -0.057 4.263 4.320 -0.000 0.000 0.214 29 A C 0.773 178.390 177.584 0.055 0.000 1.198 29 A CA 1.184 53.237 52.037 0.028 0.000 0.608 29 A CB -0.040 18.976 19.000 0.027 0.000 0.839 29 A HN 0.798 nan 8.150 nan 0.000 0.443 30 Q N -3.622 116.170 119.800 -0.013 0.000 2.456 30 Q HA 0.644 4.984 4.340 -0.000 0.000 0.283 30 Q C -0.932 175.007 176.000 -0.102 0.000 1.084 30 Q CA -0.604 55.241 55.803 0.070 0.000 0.801 30 Q CB 1.475 30.275 28.738 0.104 0.000 1.434 30 Q HN 0.224 nan 8.270 nan 0.000 0.419 31 F N -0.592 119.367 119.950 0.014 0.000 2.724 31 F HA 0.256 4.783 4.527 -0.000 0.000 0.306 31 F C -0.216 175.621 175.800 0.060 0.000 1.100 31 F CA 0.002 57.979 58.000 -0.039 0.000 1.255 31 F CB 1.083 40.016 39.000 -0.112 0.000 1.072 31 F HN 0.379 nan 8.300 nan 0.000 0.589 32 D N 1.105 121.661 120.400 0.261 0.000 2.549 32 D HA 0.473 5.113 4.640 -0.000 0.000 0.251 32 D C -0.305 176.122 176.300 0.211 0.000 1.153 32 D CA 0.086 54.228 54.000 0.237 0.000 0.861 32 D CB 2.008 42.935 40.800 0.211 0.000 1.207 32 D HN 0.030 nan 8.370 nan 0.000 0.543 33 M N 0.254 120.013 119.600 0.264 0.000 2.761 33 M HA 0.631 5.111 4.480 -0.000 0.000 0.305 33 M C 0.834 177.217 176.300 0.137 0.000 1.235 33 M CA -0.418 55.035 55.300 0.256 0.000 0.850 33 M CB 2.356 35.209 32.600 0.422 0.000 1.744 33 M HN 0.540 nan 8.290 nan 0.000 0.480 34 G N 0.933 109.692 108.800 -0.069 0.000 2.525 34 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.248 34 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.248 34 G C -0.654 174.077 174.900 -0.282 0.000 1.238 34 G CA -0.643 44.089 45.100 -0.614 0.000 0.926 34 G HN 0.747 nan 8.290 nan 0.000 0.574 35 N N 2.630 121.165 118.700 -0.274 0.000 2.605 35 N HA 0.133 4.873 4.740 -0.000 0.000 0.258 35 N C 1.300 176.811 175.510 0.002 0.000 1.156 35 N CA 0.643 53.645 53.050 -0.079 0.000 1.008 35 N CB 0.211 38.691 38.487 -0.011 0.000 1.354 35 N HN 0.661 nan 8.380 nan 0.000 0.509 36 N N 0.101 118.810 118.700 0.015 0.000 2.515 36 N HA -0.048 4.692 4.740 -0.000 0.000 0.185 36 N C 1.618 177.150 175.510 0.036 0.000 1.109 36 N CA 0.300 53.379 53.050 0.049 0.000 0.903 36 N CB 0.024 38.552 38.487 0.069 0.000 0.969 36 N HN 0.315 nan 8.380 nan 0.000 0.450 37 G N -0.498 108.315 108.800 0.023 0.000 2.421 37 G HA2 0.134 4.094 3.960 -0.000 0.000 0.217 37 G HA3 0.134 4.094 3.960 -0.000 0.000 0.217 37 G C 0.534 175.441 174.900 0.012 0.000 1.143 37 G CA 0.500 45.609 45.100 0.015 0.000 0.784 37 G HN 0.601 nan 8.290 nan 0.000 0.541 38 A N -0.464 122.369 122.820 0.022 0.000 2.264 38 A HA 0.742 5.062 4.320 -0.000 0.000 0.304 38 A C 0.533 178.128 177.584 0.019 0.000 1.100 38 A CA 0.167 52.214 52.037 0.016 0.000 0.839 38 A CB 0.908 19.924 19.000 0.028 0.000 1.121 38 A HN 0.601 nan 8.150 nan 0.000 0.496 39 G N -0.919 107.871 108.800 -0.017 0.000 2.471 39 G HA2 0.553 4.513 3.960 -0.000 0.000 0.332 39 G HA3 0.553 4.513 3.960 -0.000 0.000 0.332 39 G C -2.771 172.080 174.900 -0.083 0.000 1.176 39 G CA -1.716 43.347 45.100 -0.062 0.000 0.949 39 G HN 0.414 nan 8.290 nan 0.000 0.488 40 P HA 0.026 nan 4.420 nan 0.000 0.196 40 P C 0.754 177.966 177.300 -0.145 0.000 1.360 40 P CA 0.649 63.489 63.100 -0.433 0.000 1.128 40 P CB -0.370 30.797 31.700 -0.889 0.000 1.750 41 T N -2.955 111.570 114.554 -0.049 0.000 3.243 41 T HA 0.178 4.528 4.350 -0.000 0.000 0.264 41 T C 0.201 174.785 174.700 -0.194 0.000 1.000 41 T CA -0.385 61.634 62.100 -0.135 0.000 0.901 41 T CB -0.622 68.128 68.868 -0.197 0.000 1.083 41 T HN 0.006 nan 8.240 nan 0.000 0.559 42 Y N 1.453 121.770 120.300 0.028 0.000 2.335 42 Y HA 0.429 4.979 4.550 -0.000 0.000 0.323 42 Y C -1.228 174.756 175.900 0.140 0.000 1.224 42 Y CA -2.370 55.803 58.100 0.121 0.000 1.241 42 Y CB 0.673 39.279 38.460 0.244 0.000 1.235 42 Y HN -0.014 nan 8.280 nan 0.000 0.492 43 P HA -0.017 nan 4.420 nan 0.000 0.214 43 P C -0.562 176.860 177.300 0.204 0.000 1.162 43 P CA 1.133 64.337 63.100 0.173 0.000 0.874 43 P CB 0.252 32.025 31.700 0.123 0.000 0.784 44 A N 0.060 123.015 122.820 0.225 0.000 2.305 44 A HA 0.469 4.789 4.320 -0.000 0.000 0.322 44 A C -0.434 177.259 177.584 0.182 0.000 1.187 44 A CA -0.273 51.863 52.037 0.165 0.000 0.825 44 A CB 0.406 19.460 19.000 0.089 0.000 1.164 44 A HN 0.076 nan 8.150 nan 0.000 0.498 45 Q N 2.972 122.832 119.800 0.100 0.000 2.533 45 Q HA 0.517 4.857 4.340 -0.000 0.000 0.251 45 Q C -1.730 174.207 176.000 -0.106 0.000 0.966 45 Q CA -0.322 55.431 55.803 -0.083 0.000 0.714 45 Q CB 1.328 30.119 28.738 0.089 0.000 1.284 45 Q HN 0.562 nan 8.270 nan 0.000 0.478 46 V N 2.563 122.408 119.914 -0.116 0.000 2.837 46 V HA 0.528 4.648 4.120 -0.000 0.000 0.310 46 V C -0.244 176.030 176.094 0.301 0.000 1.059 46 V CA -0.453 61.895 62.300 0.080 0.000 1.004 46 V CB 1.782 33.644 31.823 0.066 0.000 1.045 46 V HN 0.766 nan 8.190 nan 0.000 0.465 47 E N 1.558 121.970 120.200 0.353 0.000 2.356 47 E HA 0.522 4.872 4.350 -0.000 0.000 0.275 47 E C -1.595 174.768 176.600 -0.396 0.000 0.904 47 E CA -0.961 55.432 56.400 -0.011 0.000 0.757 47 E CB 2.642 32.225 29.700 -0.194 0.000 1.232 47 E HN 0.414 nan 8.360 nan 0.000 0.442 48 L N 2.584 123.241 121.223 -0.944 0.000 2.259 48 L HA 0.289 4.629 4.340 -0.000 0.000 0.288 48 L C -1.320 175.375 176.870 -0.292 0.000 1.051 48 L CA -0.542 53.840 54.840 -0.764 0.000 0.824 48 L CB 1.097 42.489 42.059 -1.111 0.000 1.206 48 L HN 0.391 nan 8.230 nan 0.000 0.429 49 V N 6.255 126.083 119.914 -0.144 0.000 2.350 49 V HA 0.303 4.423 4.120 -0.000 0.000 0.276 49 V C 0.346 176.411 176.094 -0.048 0.000 1.028 49 V CA -0.759 61.512 62.300 -0.047 0.000 0.860 49 V CB 1.434 33.261 31.823 0.007 0.000 0.990 49 V HN 0.472 nan 8.190 nan 0.000 0.453 50 V N 5.108 124.994 119.914 -0.047 0.000 2.740 50 V HA 0.082 4.202 4.120 -0.000 0.000 0.303 50 V C 1.205 177.284 176.094 -0.025 0.000 1.054 50 V CA 0.306 62.581 62.300 -0.041 0.000 1.106 50 V CB 1.079 32.874 31.823 -0.047 0.000 0.957 50 V HN 0.981 nan 8.190 nan 0.000 0.486 51 E N 3.165 123.351 120.200 -0.024 0.000 2.498 51 E HA 0.221 4.571 4.350 -0.000 0.000 0.203 51 E C -0.323 176.264 176.600 -0.021 0.000 1.013 51 E CA 0.061 56.452 56.400 -0.016 0.000 0.927 51 E CB 0.528 30.220 29.700 -0.012 0.000 1.012 51 E HN 0.562 nan 8.360 nan 0.000 0.482 52 K N 1.165 121.544 120.400 -0.034 0.000 2.550 52 K HA 0.307 4.627 4.320 -0.000 0.000 0.252 52 K C -2.986 173.564 176.600 -0.084 0.000 0.943 52 K CA -2.095 54.163 56.287 -0.049 0.000 0.806 52 K CB 2.403 34.877 32.500 -0.043 0.000 1.289 52 K HN -0.225 nan 8.250 nan 0.000 0.435 53 P HA -0.035 nan 4.420 nan 0.000 0.262 53 P C -0.808 176.389 177.300 -0.173 0.000 1.182 53 P CA -0.216 62.732 63.100 -0.254 0.000 0.761 53 P CB 0.586 32.036 31.700 -0.418 0.000 0.795 54 V N 0.593 120.418 119.914 -0.148 0.000 3.230 54 V HA 0.504 4.624 4.120 -0.000 0.000 0.302 54 V C -1.455 174.601 176.094 -0.064 0.000 1.421 54 V CA -0.949 61.299 62.300 -0.086 0.000 1.065 54 V CB 1.927 33.719 31.823 -0.051 0.000 1.097 54 V HN 0.275 nan 8.190 nan 0.000 0.460 55 Q N 0.637 120.425 119.800 -0.020 0.000 2.337 55 Q HA 0.727 5.067 4.340 -0.000 0.000 0.266 55 Q C -1.426 174.593 176.000 0.031 0.000 1.023 55 Q CA -0.572 55.239 55.803 0.013 0.000 0.829 55 Q CB 2.870 31.638 28.738 0.051 0.000 1.306 55 Q HN 0.720 nan 8.270 nan 0.000 0.449 56 I N 2.889 123.478 120.570 0.032 0.000 2.448 56 I HA 0.318 4.488 4.170 -0.000 0.000 0.281 56 I C -0.052 176.092 176.117 0.044 0.000 1.027 56 I CA -0.689 60.626 61.300 0.025 0.000 1.111 56 I CB 1.153 39.148 38.000 -0.009 0.000 1.236 56 I HN 0.350 nan 8.210 nan 0.000 0.452 57 R N 4.789 125.324 120.500 0.057 0.000 2.585 57 R HA 0.008 4.348 4.340 -0.000 0.000 0.275 57 R C 1.476 177.813 176.300 0.061 0.000 1.018 57 R CA -0.216 55.934 56.100 0.085 0.000 1.072 57 R CB 0.398 30.730 30.300 0.054 0.000 0.953 57 R HN 0.665 nan 8.270 nan 0.000 0.419 58 H N 3.342 122.396 119.070 -0.028 0.000 2.520 58 H HA -0.175 4.381 4.556 -0.000 0.000 0.295 58 H C 0.484 175.794 175.328 -0.031 0.000 1.096 58 H CA 1.774 57.800 56.048 -0.037 0.000 1.249 58 H CB -0.263 29.483 29.762 -0.027 0.000 1.365 58 H HN 0.599 nan 8.280 nan 0.000 0.556 59 N N 1.163 119.567 118.700 -0.493 0.000 2.058 59 N HA -0.077 4.663 4.740 -0.000 0.000 0.191 59 N C 2.271 177.687 175.510 -0.157 0.000 1.037 59 N CA 1.146 53.969 53.050 -0.378 0.000 0.848 59 N CB -0.158 38.173 38.487 -0.260 0.000 1.021 59 N HN 0.443 nan 8.380 nan 0.000 0.422 60 A N 1.919 124.685 122.820 -0.089 0.000 1.902 60 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 60 A C 2.175 179.750 177.584 -0.016 0.000 1.181 60 A CA 0.999 53.015 52.037 -0.034 0.000 0.623 60 A CB -0.457 18.537 19.000 -0.010 0.000 0.818 60 A HN 0.086 nan 8.150 nan 0.000 0.443 61 L N -0.178 121.026 121.223 -0.033 0.000 1.976 61 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 61 L C 2.544 179.408 176.870 -0.010 0.000 1.071 61 L CA 2.423 57.243 54.840 -0.034 0.000 0.746 61 L CB -1.740 40.248 42.059 -0.118 0.000 0.890 61 L HN 0.576 nan 8.230 nan 0.000 0.432 62 E N 0.352 120.518 120.200 -0.057 0.000 2.070 62 E HA -0.213 4.137 4.350 -0.000 0.000 0.197 62 E C 2.127 178.723 176.600 -0.007 0.000 1.004 62 E CA 1.839 58.212 56.400 -0.047 0.000 0.805 62 E CB -0.205 29.460 29.700 -0.059 0.000 0.744 62 E HN 0.356 nan 8.360 nan 0.000 0.451 63 A N 0.386 123.198 122.820 -0.015 0.000 1.972 63 A HA 0.028 4.348 4.320 -0.000 0.000 0.219 63 A C 2.382 179.980 177.584 0.022 0.000 1.169 63 A CA 1.977 54.013 52.037 -0.002 0.000 0.635 63 A CB -0.808 18.183 19.000 -0.015 0.000 0.810 63 A HN 0.403 nan 8.150 nan 0.000 0.446 64 A N -0.724 122.127 122.820 0.052 0.000 1.930 64 A HA -0.038 4.282 4.320 -0.000 0.000 0.215 64 A C 2.264 179.876 177.584 0.047 0.000 1.176 64 A CA 1.301 53.382 52.037 0.073 0.000 0.632 64 A CB -0.402 18.696 19.000 0.165 0.000 0.819 64 A HN 0.461 nan 8.150 nan 0.000 0.445 65 R N -0.112 120.474 120.500 0.144 0.000 2.073 65 R HA -0.051 4.289 4.340 -0.000 0.000 0.229 65 R C 1.960 178.329 176.300 0.115 0.000 1.120 65 R CA 1.626 57.807 56.100 0.135 0.000 0.967 65 R CB -0.389 30.040 30.300 0.214 0.000 0.862 65 R HN 0.315 nan 8.270 nan 0.000 0.436 66 V N 1.455 121.414 119.914 0.074 0.000 2.237 66 V HA -0.257 3.863 4.120 -0.000 0.000 0.245 66 V C 2.579 178.707 176.094 0.056 0.000 1.046 66 V CA 2.025 64.362 62.300 0.063 0.000 1.007 66 V CB -0.990 30.854 31.823 0.035 0.000 0.638 66 V HN 0.513 nan 8.190 nan 0.000 0.445 67 A N -0.301 122.541 122.820 0.038 0.000 2.009 67 A HA -0.259 4.061 4.320 -0.000 0.000 0.222 67 A C 2.295 179.902 177.584 0.039 0.000 1.175 67 A CA 2.760 54.813 52.037 0.028 0.000 0.651 67 A CB -0.680 18.324 19.000 0.006 0.000 0.815 67 A HN 0.656 nan 8.150 nan 0.000 0.459 68 A N -0.879 121.968 122.820 0.044 0.000 1.871 68 A HA -0.041 4.279 4.320 -0.000 0.000 0.211 68 A C 2.044 179.571 177.584 -0.095 0.000 1.207 68 A CA 1.193 53.238 52.037 0.014 0.000 0.620 68 A CB -0.615 18.452 19.000 0.112 0.000 0.860 68 A HN 0.636 nan 8.150 nan 0.000 0.450 69 N N -0.386 118.313 118.700 -0.003 0.000 2.039 69 N HA -0.210 4.530 4.740 -0.000 0.000 0.193 69 N C 2.128 177.599 175.510 -0.065 0.000 1.044 69 N CA 1.321 54.333 53.050 -0.062 0.000 0.847 69 N CB -0.235 38.367 38.487 0.192 0.000 1.030 69 N HN 0.418 nan 8.380 nan 0.000 0.422 70 R N -0.139 120.367 120.500 0.010 0.000 2.133 70 R HA -0.241 4.099 4.340 -0.000 0.000 0.247 70 R C 2.090 178.369 176.300 -0.034 0.000 1.151 70 R CA 1.724 57.826 56.100 0.002 0.000 0.971 70 R CB -0.520 29.797 30.300 0.029 0.000 0.866 70 R HN 0.465 nan 8.270 nan 0.000 0.447 71 Y N 0.062 120.283 120.300 -0.132 0.000 2.337 71 Y HA -0.034 4.515 4.550 -0.000 0.000 0.293 71 Y C 1.713 177.469 175.900 -0.240 0.000 1.123 71 Y CA 0.729 58.731 58.100 -0.164 0.000 1.201 71 Y CB -0.054 38.305 38.460 -0.168 0.000 1.011 71 Y HN -0.131 nan 8.280 nan 0.000 0.545 72 V N 1.461 121.078 119.914 -0.495 0.000 3.504 72 V HA -0.146 3.974 4.120 -0.000 0.000 0.273 72 V C 0.391 176.147 176.094 -0.562 0.000 1.228 72 V CA 1.039 62.910 62.300 -0.716 0.000 1.189 72 V CB -0.833 30.419 31.823 -0.952 0.000 0.881 72 V HN 0.373 nan 8.190 nan 0.000 0.529 73 Q N 0.128 119.664 119.800 -0.440 0.000 2.579 73 Q HA 0.224 4.564 4.340 -0.000 0.000 0.344 73 Q C 0.853 176.660 176.000 -0.321 0.000 0.997 73 Q CA 0.167 55.812 55.803 -0.263 0.000 0.991 73 Q CB -0.071 28.576 28.738 -0.151 0.000 1.279 73 Q HN 0.570 nan 8.270 nan 0.000 0.420 74 N N -2.023 116.419 118.700 -0.430 0.000 2.181 74 N HA 0.125 4.865 4.740 -0.000 0.000 0.207 74 N C 0.381 175.745 175.510 -0.244 0.000 1.182 74 N CA 0.195 53.016 53.050 -0.382 0.000 0.893 74 N CB 0.759 38.890 38.487 -0.593 0.000 1.032 74 N HN -0.015 nan 8.380 nan 0.000 0.513 75 S N -1.012 114.551 115.700 -0.227 0.000 2.540 75 S HA 0.487 4.957 4.470 -0.000 0.000 0.222 75 S C 0.185 174.770 174.600 -0.026 0.000 1.008 75 S CA 0.140 58.274 58.200 -0.110 0.000 0.939 75 S CB 1.026 64.161 63.200 -0.107 0.000 0.865 75 S HN 0.519 nan 8.310 nan 0.000 0.499 76 G N 0.981 109.757 108.800 -0.041 0.000 2.784 76 G HA2 0.171 4.131 3.960 -0.000 0.000 0.686 76 G HA3 0.171 4.131 3.960 -0.000 0.000 0.686 76 G C 0.473 175.393 174.900 0.035 0.000 1.156 76 G CA -0.464 44.634 45.100 -0.004 0.000 0.757 76 G HN 0.384 nan 8.290 nan 0.000 0.642 77 A N 0.797 123.627 122.820 0.018 0.000 2.032 77 A HA 0.314 4.634 4.320 -0.000 0.000 0.221 77 A C 2.228 179.834 177.584 0.035 0.000 1.165 77 A CA 2.793 54.848 52.037 0.031 0.000 0.645 77 A CB -0.132 18.877 19.000 0.015 0.000 0.807 77 A HN 2.528 nan 8.150 nan 0.000 0.453 78 A N -1.433 121.402 122.820 0.025 0.000 2.676 78 A HA 0.698 5.018 4.320 -0.000 0.000 0.297 78 A C 0.790 178.377 177.584 0.006 0.000 1.132 78 A CA 0.438 52.476 52.037 0.002 0.000 0.972 78 A CB -0.785 18.215 19.000 -0.000 0.000 1.197 78 A HN 0.994 nan 8.150 nan 0.000 0.524 79 A N 0.412 123.266 122.820 0.057 0.000 2.455 79 A HA 0.221 4.541 4.320 -0.000 0.000 0.244 79 A C 0.547 178.168 177.584 0.062 0.000 1.099 79 A CA 0.021 52.127 52.037 0.116 0.000 0.786 79 A CB -0.059 19.105 19.000 0.273 0.000 1.051 79 A HN 0.607 nan 8.150 nan 0.000 0.508 80 N N 0.363 119.155 118.700 0.153 0.000 2.868 80 N HA 0.447 5.187 4.740 -0.000 0.000 0.252 80 N C -1.482 174.220 175.510 0.320 0.000 1.130 80 N CA -0.142 53.021 53.050 0.188 0.000 1.026 80 N CB 0.000 38.603 38.487 0.193 0.000 1.335 80 N HN 0.593 nan 8.380 nan 0.000 0.516 81 Y N 0.027 120.390 120.300 0.104 0.000 2.662 81 Y HA 0.346 4.896 4.550 -0.000 0.000 0.334 81 Y C -2.160 173.690 175.900 -0.084 0.000 1.185 81 Y CA -1.384 56.631 58.100 -0.143 0.000 1.074 81 Y CB 0.628 38.993 38.460 -0.159 0.000 1.330 81 Y HN 0.100 nan 8.280 nan 0.000 0.458 82 K N 2.371 122.753 120.400 -0.030 0.000 2.507 82 K HA 0.616 4.936 4.320 -0.000 0.000 0.252 82 K C -2.205 174.736 176.600 0.568 0.000 0.943 82 K CA -0.544 55.855 56.287 0.188 0.000 0.808 82 K CB 2.493 35.097 32.500 0.175 0.000 1.142 82 K HN 0.516 nan 8.250 nan 0.000 0.426 83 F N 2.694 122.863 119.950 0.366 0.000 2.422 83 F HA 0.502 5.029 4.527 -0.000 0.000 0.333 83 F C -0.397 175.624 175.800 0.369 0.000 1.095 83 F CA -1.107 57.105 58.000 0.353 0.000 1.038 83 F CB 1.443 40.648 39.000 0.341 0.000 1.156 83 F HN 0.515 nan 8.300 nan 0.000 0.483 84 R N 6.107 126.707 120.500 0.167 0.000 2.533 84 R HA 0.415 4.755 4.340 -0.000 0.000 0.288 84 R C -1.295 174.994 176.300 -0.019 0.000 1.039 84 R CA -0.769 55.420 56.100 0.148 0.000 0.909 84 R CB 2.480 33.002 30.300 0.371 0.000 1.195 84 R HN 0.715 nan 8.270 nan 0.000 0.438 85 I N 5.036 125.543 120.570 -0.105 0.000 2.310 85 I HA 0.169 4.339 4.170 -0.000 0.000 0.287 85 I C 1.179 177.217 176.117 -0.131 0.000 1.073 85 I CA -0.584 60.456 61.300 -0.434 0.000 1.216 85 I CB 0.270 37.845 38.000 -0.708 0.000 1.415 85 I HN 0.660 nan 8.210 nan 0.000 0.480 86 R N 4.694 125.151 120.500 -0.071 0.000 2.339 86 R HA 0.105 4.445 4.340 -0.000 0.000 0.199 86 R C -0.389 175.989 176.300 0.130 0.000 1.018 86 R CA 0.078 56.239 56.100 0.103 0.000 1.036 86 R CB -0.365 30.013 30.300 0.130 0.000 0.899 86 R HN 0.359 nan 8.270 nan 0.000 0.473 87 K N 1.207 121.599 120.400 -0.013 0.000 2.156 87 K HA 0.385 4.705 4.320 -0.000 0.000 0.254 87 K C -0.971 175.647 176.600 0.029 0.000 0.950 87 K CA -0.799 55.530 56.287 0.069 0.000 0.849 87 K CB 1.183 33.657 32.500 -0.043 0.000 1.100 87 K HN -0.121 nan 8.250 nan 0.000 0.434 88 F N 2.262 122.159 119.950 -0.088 0.000 2.520 88 F HA 0.304 4.831 4.527 -0.000 0.000 0.322 88 F C -1.774 173.698 175.800 -0.546 0.000 1.103 88 F CA -2.369 55.425 58.000 -0.343 0.000 0.926 88 F CB 1.859 40.381 39.000 -0.797 0.000 1.154 88 F HN 0.268 nan 8.300 nan 0.000 0.453 89 P HA 0.065 nan 4.420 nan 0.000 0.259 89 P C 0.264 177.451 177.300 -0.189 0.000 1.635 89 P CA 0.544 63.572 63.100 -0.121 0.000 1.199 89 P CB -0.356 31.327 31.700 -0.028 0.000 1.850 90 F N 0.193 120.228 119.950 0.142 0.000 2.179 90 F HA 0.003 4.530 4.527 -0.000 0.000 0.292 90 F C 1.725 177.591 175.800 0.109 0.000 1.089 90 F CA 0.199 58.261 58.000 0.102 0.000 1.295 90 F CB -0.676 38.379 39.000 0.092 0.000 1.041 90 F HN 0.251 nan 8.300 nan 0.000 0.487 91 H N 1.240 120.449 119.070 0.232 0.000 3.091 91 H HA 0.161 4.717 4.556 -0.000 0.000 0.289 91 H C -0.398 175.007 175.328 0.128 0.000 0.995 91 H CA -0.439 55.714 56.048 0.175 0.000 1.461 91 H CB 0.205 30.059 29.762 0.154 0.000 1.510 91 H HN -0.228 nan 8.280 nan 0.000 0.546 92 V N 7.283 127.127 119.914 -0.117 0.000 2.775 92 V HA 0.137 4.257 4.120 -0.000 0.000 0.299 92 V C 0.659 176.721 176.094 -0.052 0.000 1.062 92 V CA -0.254 62.031 62.300 -0.025 0.000 1.063 92 V CB 0.772 32.630 31.823 0.058 0.000 0.994 92 V HN 0.694 nan 8.190 nan 0.000 0.483 93 I N 2.429 122.950 120.570 -0.082 0.000 2.608 93 I HA 0.783 4.953 4.170 -0.000 0.000 0.295 93 I C -0.336 175.668 176.117 -0.189 0.000 1.049 93 I CA -1.030 60.164 61.300 -0.177 0.000 1.063 93 I CB 2.124 39.900 38.000 -0.374 0.000 1.248 93 I HN 0.639 nan 8.210 nan 0.000 0.424 94 R N 3.055 123.457 120.500 -0.163 0.000 2.893 94 R HA 0.809 5.149 4.340 -0.000 0.000 0.245 94 R C -1.014 175.305 176.300 0.033 0.000 1.192 94 R CA -0.956 55.068 56.100 -0.126 0.000 1.077 94 R CB 1.704 31.824 30.300 -0.300 0.000 1.253 94 R HN 0.784 nan 8.270 nan 0.000 0.505 95 E N 0.480 120.684 120.200 0.006 0.000 2.354 95 E HA 0.112 4.462 4.350 -0.000 0.000 0.283 95 E C -1.647 174.952 176.600 -0.001 0.000 0.938 95 E CA -0.721 55.717 56.400 0.063 0.000 0.777 95 E CB 1.837 31.616 29.700 0.132 0.000 1.222 95 E HN 0.573 nan 8.360 nan 0.000 0.423 96 N N 3.814 122.507 118.700 -0.011 0.000 2.868 96 N HA 0.113 4.853 4.740 -0.000 0.000 0.252 96 N C -0.857 174.657 175.510 0.006 0.000 1.130 96 N CA -0.248 52.796 53.050 -0.009 0.000 1.026 96 N CB 0.262 38.739 38.487 -0.017 0.000 1.335 96 N HN 0.407 nan 8.380 nan 0.000 0.516 110 G N 1.565 110.373 108.800 0.012 0.000 2.916 110 G HA2 0.115 4.075 3.960 -0.000 0.000 0.144 110 G HA3 0.115 4.075 3.960 -0.000 0.000 0.144 110 G C 0.552 175.457 174.900 0.010 0.000 1.484 110 G CA 0.071 45.176 45.100 0.009 0.000 0.984 110 G HN 0.395 nan 8.290 nan 0.000 0.720 111 M N 1.187 120.793 119.600 0.010 0.000 2.333 111 M HA 0.387 4.867 4.480 -0.000 0.000 0.257 111 M C 0.940 177.252 176.300 0.020 0.000 1.078 111 M CA -0.252 55.056 55.300 0.013 0.000 1.005 111 M CB 0.124 32.729 32.600 0.008 0.000 1.444 111 M HN 0.283 nan 8.290 nan 0.000 0.496 112 R N 1.164 121.676 120.500 0.020 0.000 2.543 112 R HA 0.377 4.717 4.340 -0.000 0.000 0.277 112 R C 0.399 176.719 176.300 0.033 0.000 1.074 112 R CA 0.702 56.816 56.100 0.023 0.000 1.076 112 R CB 0.505 30.816 30.300 0.018 0.000 0.993 112 R HN 0.265 nan 8.270 nan 0.000 0.459 113 A N 4.825 127.668 122.820 0.039 0.000 2.208 113 A HA -0.110 4.210 4.320 -0.000 0.000 0.277 113 A C -1.599 176.029 177.584 0.075 0.000 1.377 113 A CA 0.543 52.614 52.037 0.057 0.000 0.758 113 A CB -0.969 18.059 19.000 0.047 0.000 1.122 113 A HN 0.861 nan 8.150 nan 0.000 0.350 114 P HA 0.101 nan 4.420 nan 0.000 0.255 114 P C 0.328 177.678 177.300 0.084 0.000 1.248 114 P CA -0.132 63.007 63.100 0.065 0.000 0.807 114 P CB 0.006 31.729 31.700 0.038 0.000 1.150 115 F N 2.530 122.475 119.950 -0.010 0.000 2.571 115 F HA 0.289 4.816 4.527 -0.000 0.000 0.390 115 F C 1.246 177.039 175.800 -0.012 0.000 1.043 115 F CA 0.154 58.141 58.000 -0.022 0.000 1.164 115 F CB 0.107 39.095 39.000 -0.019 0.000 1.049 115 F HN -0.074 nan 8.300 nan 0.000 0.552 116 G N 5.667 114.274 108.800 -0.321 0.000 2.683 116 G HA2 0.240 4.200 3.960 -0.000 0.000 0.260 116 G HA3 0.240 4.200 3.960 -0.000 0.000 0.260 116 G C -1.021 173.812 174.900 -0.112 0.000 1.238 116 G CA -0.807 44.188 45.100 -0.176 0.000 0.934 116 G HN 0.804 nan 8.290 nan 0.000 0.534 117 K N -0.027 120.353 120.400 -0.033 0.000 2.182 117 K HA 0.474 4.794 4.320 -0.000 0.000 0.262 117 K C -2.973 173.629 176.600 0.003 0.000 0.957 117 K CA -1.864 54.436 56.287 0.022 0.000 0.842 117 K CB 2.178 34.704 32.500 0.043 0.000 1.099 117 K HN 0.052 nan 8.250 nan 0.000 0.438 118 P HA -0.165 nan 4.420 nan 0.000 0.260 118 P C 0.357 177.654 177.300 -0.005 0.000 1.172 118 P CA -0.040 63.073 63.100 0.022 0.000 0.760 118 P CB 0.533 32.271 31.700 0.064 0.000 0.773 119 V N 1.339 121.226 119.914 -0.044 0.000 3.562 119 V HA 0.623 4.743 4.120 -0.000 0.000 0.270 119 V C 0.640 176.700 176.094 -0.056 0.000 1.418 119 V CA 0.805 63.083 62.300 -0.037 0.000 1.033 119 V CB 0.152 31.960 31.823 -0.026 0.000 0.820 119 V HN 0.630 nan 8.190 nan 0.000 0.441 120 G N 0.379 109.114 108.800 -0.108 0.000 2.428 120 G HA2 0.554 4.514 3.960 -0.000 0.000 0.304 120 G HA3 0.554 4.514 3.960 -0.000 0.000 0.304 120 G C -0.907 173.904 174.900 -0.148 0.000 1.303 120 G CA 0.219 45.254 45.100 -0.109 0.000 0.825 120 G HN 0.724 nan 8.290 nan 0.000 0.484 121 T N -2.616 111.836 114.554 -0.171 0.000 2.906 121 T HA 0.924 5.274 4.350 -0.000 0.000 0.295 121 T C -0.376 174.340 174.700 0.026 0.000 1.061 121 T CA -0.016 62.024 62.100 -0.100 0.000 1.000 121 T CB 1.937 70.705 68.868 -0.167 0.000 1.103 121 T HN 2.201 nan 8.240 nan 0.000 0.486 122 A N 0.837 123.705 122.820 0.079 0.000 2.515 122 A HA 0.921 5.241 4.320 -0.000 0.000 0.298 122 A C -0.466 177.194 177.584 0.126 0.000 1.059 122 A CA -0.823 51.280 52.037 0.110 0.000 0.698 122 A CB 1.354 20.424 19.000 0.117 0.000 1.289 122 A HN 1.570 nan 8.150 nan 0.000 0.404 123 A N 1.418 124.287 122.820 0.081 0.000 2.301 123 A HA 0.688 5.008 4.320 -0.000 0.000 0.312 123 A C 0.092 177.721 177.584 0.075 0.000 1.182 123 A CA -0.538 51.549 52.037 0.083 0.000 0.826 123 A CB 0.376 19.394 19.000 0.029 0.000 1.134 123 A HN 0.744 nan 8.150 nan 0.000 0.501 124 R N 1.690 122.251 120.500 0.102 0.000 2.196 124 R HA 0.439 4.779 4.340 -0.000 0.000 0.340 124 R C -1.127 175.221 176.300 0.080 0.000 1.043 124 R CA -0.167 55.966 56.100 0.055 0.000 0.883 124 R CB 0.988 31.313 30.300 0.042 0.000 1.078 124 R HN 0.497 nan 8.270 nan 0.000 0.462 125 V N 3.856 123.781 119.914 0.019 0.000 2.435 125 V HA 0.207 4.327 4.120 -0.000 0.000 0.290 125 V C -0.188 175.896 176.094 -0.017 0.000 1.030 125 V CA -0.912 61.404 62.300 0.027 0.000 0.881 125 V CB 1.426 33.234 31.823 -0.025 0.000 0.983 125 V HN 0.694 nan 8.190 nan 0.000 0.445 126 H N 1.752 120.801 119.070 -0.035 0.000 2.505 126 H HA 0.537 5.093 4.556 -0.000 0.000 0.351 126 H C 0.834 176.142 175.328 -0.034 0.000 1.151 126 H CA 0.693 56.722 56.048 -0.032 0.000 1.339 126 H CB 1.233 30.978 29.762 -0.029 0.000 1.483 126 H HN 0.880 nan 8.280 nan 0.000 0.558 127 G N 0.541 109.348 108.800 0.011 0.000 2.272 127 G HA2 0.331 4.291 3.960 -0.000 0.000 0.247 127 G HA3 0.331 4.291 3.960 -0.000 0.000 0.247 127 G C 0.580 175.499 174.900 0.030 0.000 1.272 127 G CA 0.372 45.475 45.100 0.005 0.000 0.921 127 G HN 1.007 nan 8.290 nan 0.000 0.495 128 A N 2.054 124.882 122.820 0.014 0.000 3.562 128 A HA -0.178 4.142 4.320 -0.000 0.000 0.232 128 A C 0.788 178.379 177.584 0.011 0.000 1.178 128 A CA 0.646 52.695 52.037 0.020 0.000 1.500 128 A CB -2.195 16.822 19.000 0.029 0.000 1.009 128 A HN 0.735 nan 8.150 nan 0.000 0.862 129 N N 1.122 119.811 118.700 -0.018 0.000 2.467 129 N HA 0.419 5.158 4.740 -0.000 0.000 0.262 129 N C -0.200 175.257 175.510 -0.087 0.000 1.234 129 N CA 0.032 53.020 53.050 -0.104 0.000 0.952 129 N CB 0.176 38.606 38.487 -0.095 0.000 1.158 129 N HN 0.697 nan 8.380 nan 0.000 0.463 130 H N 0.846 119.889 119.070 -0.045 0.000 2.556 130 H HA 0.189 4.745 4.556 -0.000 0.000 0.310 130 H C 0.715 175.961 175.328 -0.136 0.000 1.057 130 H CA -0.489 55.501 56.048 -0.097 0.000 1.264 130 H CB 1.443 31.155 29.762 -0.082 0.000 1.404 130 H HN 0.605 nan 8.280 nan 0.000 0.462 131 I N 2.170 122.670 120.570 -0.117 0.000 2.480 131 I HA 0.043 4.213 4.170 -0.000 0.000 0.251 131 I C -0.426 175.394 176.117 -0.496 0.000 1.124 131 I CA 0.596 61.717 61.300 -0.299 0.000 1.444 131 I CB 0.339 38.137 38.000 -0.336 0.000 1.098 131 I HN 0.270 nan 8.210 nan 0.000 0.428 132 F N 1.110 120.889 119.950 -0.285 0.000 2.532 132 F HA 0.523 5.050 4.527 -0.000 0.000 0.321 132 F C -0.387 175.265 175.800 -0.246 0.000 1.089 132 F CA -0.893 56.899 58.000 -0.347 0.000 0.926 132 F CB 1.876 40.557 39.000 -0.532 0.000 1.168 132 F HN -0.297 nan 8.300 nan 0.000 0.459 133 I N 2.578 123.243 120.570 0.159 0.000 2.534 133 I HA 0.590 4.760 4.170 -0.000 0.000 0.288 133 I C -0.635 175.501 176.117 0.031 0.000 1.077 133 I CA -0.851 60.456 61.300 0.010 0.000 1.051 133 I CB 1.245 39.051 38.000 -0.323 0.000 1.234 133 I HN 0.621 nan 8.210 nan 0.000 0.425 134 A N 6.449 129.271 122.820 0.003 0.000 2.374 134 A HA 0.859 5.179 4.320 -0.000 0.000 0.317 134 A C -1.753 175.538 177.584 -0.490 0.000 1.094 134 A CA -0.560 51.461 52.037 -0.026 0.000 0.765 134 A CB 1.740 20.673 19.000 -0.112 0.000 1.268 134 A HN 0.655 nan 8.150 nan 0.000 0.438 135 W N 1.716 122.987 121.300 -0.049 0.000 2.600 135 W HA 0.594 5.254 4.660 -0.000 0.000 0.325 135 W C -0.893 175.351 176.519 -0.460 0.000 1.034 135 W CA -0.508 56.683 57.345 -0.256 0.000 1.226 135 W CB 1.885 31.112 29.460 -0.389 0.000 1.379 135 W HN 0.601 nan 8.180 nan 0.000 0.466 136 V N 4.754 124.665 119.914 -0.006 0.000 3.087 136 V HA 0.398 4.518 4.120 -0.000 0.000 0.306 136 V C -0.320 175.930 176.094 0.261 0.000 1.187 136 V CA -0.847 61.502 62.300 0.082 0.000 0.999 136 V CB 2.219 34.014 31.823 -0.047 0.000 1.049 136 V HN 0.503 nan 8.190 nan 0.000 0.431 137 N N 3.906 122.779 118.700 0.287 0.000 2.408 137 N HA 0.356 5.096 4.740 -0.000 0.000 0.260 137 N C -2.610 172.963 175.510 0.104 0.000 1.242 137 N CA -1.305 51.866 53.050 0.202 0.000 0.959 137 N CB 0.453 39.035 38.487 0.159 0.000 1.201 137 N HN 0.435 nan 8.380 nan 0.000 0.511 138 P HA -0.018 nan 4.420 nan 0.000 0.238 138 P C -0.629 176.682 177.300 0.018 0.000 1.434 138 P CA 1.034 64.157 63.100 0.038 0.000 1.292 138 P CB -0.418 31.302 31.700 0.033 0.000 1.804 139 D N 0.986 121.388 120.400 0.003 0.000 3.256 139 D HA 0.159 4.799 4.640 -0.000 0.000 0.332 139 D C -2.525 173.731 176.300 -0.074 0.000 1.327 139 D CA -1.476 52.508 54.000 -0.026 0.000 0.735 139 D CB -0.041 40.752 40.800 -0.011 0.000 1.280 139 D HN 0.017 nan 8.370 nan 0.000 0.572 140 P HA 0.205 nan 4.420 nan 0.000 0.259 140 P C 0.244 177.465 177.300 -0.132 0.000 1.635 140 P CA -0.011 63.013 63.100 -0.126 0.000 1.199 140 P CB 0.253 31.898 31.700 -0.092 0.000 1.850 141 N N 0.740 119.338 118.700 -0.170 0.000 2.356 141 N HA -0.049 4.691 4.740 -0.000 0.000 0.178 141 N C 1.684 177.095 175.510 -0.165 0.000 1.075 141 N CA 0.333 53.313 53.050 -0.117 0.000 0.889 141 N CB 0.146 38.529 38.487 -0.173 0.000 0.999 141 N HN 0.150 nan 8.380 nan 0.000 0.464 142 V N 1.302 121.003 119.914 -0.356 0.000 2.332 142 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 142 V C 1.846 177.588 176.094 -0.587 0.000 1.055 142 V CA 1.865 63.788 62.300 -0.628 0.000 1.038 142 V CB -0.310 31.049 31.823 -0.773 0.000 0.651 142 V HN 0.188 nan 8.190 nan 0.000 0.450 143 E N -0.599 119.399 120.200 -0.336 0.000 2.267 143 E HA -0.280 4.070 4.350 -0.000 0.000 0.197 143 E C 2.055 178.591 176.600 -0.107 0.000 0.998 143 E CA 1.468 57.774 56.400 -0.157 0.000 0.830 143 E CB 0.029 29.683 29.700 -0.076 0.000 0.751 143 E HN 0.796 nan 8.360 nan 0.000 0.491 144 E N -0.380 119.728 120.200 -0.154 0.000 2.276 144 E HA 0.055 4.405 4.350 -0.000 0.000 0.193 144 E C 1.583 177.995 176.600 -0.313 0.000 0.983 144 E CA 0.819 57.099 56.400 -0.200 0.000 0.861 144 E CB 0.017 29.599 29.700 -0.195 0.000 0.817 144 E HN 0.208 nan 8.360 nan 0.000 0.485 145 A N -0.078 122.590 122.820 -0.254 0.000 2.121 145 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 145 A C 1.305 178.864 177.584 -0.042 0.000 1.154 145 A CA 0.933 52.847 52.037 -0.204 0.000 0.679 145 A CB -0.655 18.151 19.000 -0.322 0.000 0.795 145 A HN 0.402 nan 8.150 nan 0.000 0.458 146 W N -0.712 120.498 121.300 -0.151 0.000 2.996 146 W HA 0.251 4.911 4.660 -0.000 0.000 0.270 146 W C 2.083 178.538 176.519 -0.106 0.000 1.280 146 W CA -0.170 57.107 57.345 -0.114 0.000 1.549 146 W CB -0.313 29.109 29.460 -0.062 0.000 1.079 146 W HN 0.332 nan 8.180 nan 0.000 0.629 147 R N 0.973 121.524 120.500 0.085 0.000 2.236 147 R HA -0.030 4.310 4.340 -0.000 0.000 0.208 147 R C 1.669 177.949 176.300 -0.033 0.000 1.036 147 R CA 0.745 56.850 56.100 0.008 0.000 1.001 147 R CB 0.090 30.362 30.300 -0.047 0.000 0.896 147 R HN 0.110 nan 8.270 nan 0.000 0.464 148 R N -0.981 119.484 120.500 -0.058 0.000 2.254 148 R HA 0.148 4.488 4.340 -0.000 0.000 0.195 148 R C 1.853 178.138 176.300 -0.025 0.000 0.957 148 R CA 0.658 56.712 56.100 -0.078 0.000 1.024 148 R CB 0.330 30.535 30.300 -0.158 0.000 0.952 148 R HN 0.103 nan 8.270 nan 0.000 0.484 149 A N 2.212 125.044 122.820 0.019 0.000 1.861 149 A HA -0.092 4.228 4.320 -0.000 0.000 0.212 149 A C 1.862 179.448 177.584 0.004 0.000 1.199 149 A CA 0.796 52.834 52.037 0.002 0.000 0.613 149 A CB -0.108 18.869 19.000 -0.039 0.000 0.846 149 A HN 0.083 nan 8.150 nan 0.000 0.446 150 K N -0.607 119.791 120.400 -0.002 0.000 2.611 150 K HA 0.038 4.358 4.320 -0.000 0.000 0.193 150 K C 1.052 177.649 176.600 -0.005 0.000 1.026 150 K CA 0.750 57.033 56.287 -0.006 0.000 1.063 150 K CB -0.176 32.312 32.500 -0.021 0.000 0.839 150 K HN 0.331 nan 8.250 nan 0.000 0.505 151 M N 0.951 120.547 119.600 -0.005 0.000 2.501 151 M HA 0.105 4.585 4.480 -0.000 0.000 0.261 151 M C 0.752 177.047 176.300 -0.008 0.000 1.129 151 M CA 1.176 56.469 55.300 -0.012 0.000 1.126 151 M CB 0.402 32.989 32.600 -0.023 0.000 1.359 151 M HN 0.049 nan 8.290 nan 0.000 0.471 152 K N -0.266 120.134 120.400 -0.000 0.000 2.438 152 K HA 0.294 4.614 4.320 -0.000 0.000 0.205 152 K C -0.561 176.045 176.600 0.009 0.000 1.033 152 K CA -0.108 56.181 56.287 0.003 0.000 1.089 152 K CB 0.867 33.369 32.500 0.004 0.000 0.857 152 K HN 0.201 nan 8.250 nan 0.000 0.522 153 V N -2.816 117.104 119.914 0.011 0.000 2.715 153 V HA 0.301 4.421 4.120 -0.000 0.000 0.310 153 V C 1.290 177.384 176.094 -0.000 0.000 1.054 153 V CA -0.841 61.465 62.300 0.010 0.000 0.928 153 V CB 1.600 33.434 31.823 0.018 0.000 1.007 153 V HN -0.024 nan 8.190 nan 0.000 0.437 154 T N 2.266 116.819 114.554 -0.001 0.000 2.570 154 T HA -0.068 4.282 4.350 -0.000 0.000 0.266 154 T C -0.789 173.904 174.700 -0.012 0.000 1.071 154 T CA 2.392 64.489 62.100 -0.005 0.000 1.172 154 T CB -1.479 67.387 68.868 -0.004 0.000 0.864 154 T HN 0.889 nan 8.240 nan 0.000 0.421 155 P HA 0.177 nan 4.420 nan 0.000 0.271 155 P C -0.536 176.753 177.300 -0.019 0.000 1.233 155 P CA 0.183 63.270 63.100 -0.021 0.000 0.789 155 P CB 0.353 32.036 31.700 -0.029 0.000 0.951 156 T N 1.299 115.842 114.554 -0.019 0.000 2.904 156 T HA 0.503 4.853 4.350 -0.000 0.000 0.290 156 T C 0.486 175.175 174.700 -0.019 0.000 1.018 156 T CA -0.015 62.075 62.100 -0.016 0.000 1.075 156 T CB 0.168 69.028 68.868 -0.013 0.000 0.986 156 T HN 0.257 nan 8.240 nan 0.000 0.523 157 I N 2.029 122.588 120.570 -0.019 0.000 2.969 157 I HA 0.396 4.566 4.170 -0.000 0.000 0.307 157 I C -0.425 175.682 176.117 -0.017 0.000 1.149 157 I CA -1.097 60.187 61.300 -0.027 0.000 1.008 157 I CB 2.343 40.315 38.000 -0.047 0.000 1.232 157 I HN 0.425 nan 8.210 nan 0.000 0.435 158 N N 4.386 123.074 118.700 -0.020 0.000 2.417 158 N HA 0.456 5.196 4.740 -0.000 0.000 0.274 158 N C -1.234 174.274 175.510 -0.003 0.000 0.987 158 N CA -0.368 52.681 53.050 -0.002 0.000 0.912 158 N CB 1.396 39.885 38.487 0.003 0.000 1.177 158 N HN 0.463 nan 8.380 nan 0.000 0.490 159 I N 2.572 123.166 120.570 0.040 0.000 2.291 159 I HA 0.101 4.271 4.170 -0.000 0.000 0.292 159 I C 0.248 176.430 176.117 0.107 0.000 1.064 159 I CA -0.381 60.983 61.300 0.108 0.000 1.269 159 I CB 0.554 38.672 38.000 0.197 0.000 1.418 159 I HN 0.323 nan 8.210 nan 0.000 0.485 160 D N 5.135 125.590 120.400 0.092 0.000 2.192 160 D HA 0.217 4.857 4.640 -0.000 0.000 0.246 160 D C -0.838 175.516 176.300 0.090 0.000 1.042 160 D CA -0.104 53.939 54.000 0.072 0.000 0.847 160 D CB 2.068 42.889 40.800 0.036 0.000 1.186 160 D HN 0.304 nan 8.370 nan 0.000 0.461 161 S N 2.051 117.790 115.700 0.065 0.000 2.437 161 S HA 0.457 4.927 4.470 -0.000 0.000 0.305 161 S C 0.425 175.048 174.600 0.040 0.000 1.109 161 S CA -0.475 57.756 58.200 0.052 0.000 1.099 161 S CB 1.150 64.376 63.200 0.045 0.000 1.004 161 S HN 0.455 nan 8.310 nan 0.000 0.475 162 S N 4.761 120.482 115.700 0.036 0.000 2.755 162 S HA 0.325 4.795 4.470 -0.000 0.000 0.165 162 S C -2.302 172.339 174.600 0.068 0.000 0.723 162 S CA -0.225 58.004 58.200 0.047 0.000 0.867 162 S CB -1.106 62.120 63.200 0.044 0.000 0.740 162 S HN 0.570 nan 8.310 nan 0.000 0.568 163 P HA 0.528 nan 4.420 nan 0.000 0.271 163 P C -1.496 175.859 177.300 0.091 0.000 1.380 163 P CA 0.454 63.616 63.100 0.104 0.000 0.992 163 P CB 0.409 32.197 31.700 0.148 0.000 1.230 164 A N 3.015 125.876 122.820 0.068 0.000 1.943 164 A HA 0.485 4.805 4.320 -0.000 0.000 0.293 164 A C 0.513 178.122 177.584 0.043 0.000 1.143 164 A CA -0.326 51.745 52.037 0.056 0.000 0.916 164 A CB -0.136 18.894 19.000 0.051 0.000 1.297 164 A HN 0.415 nan 8.150 nan 0.000 0.372 165 G N 0.481 109.305 108.800 0.040 0.000 3.805 165 G HA2 0.263 4.223 3.960 -0.000 0.000 0.290 165 G HA3 0.263 4.223 3.960 -0.000 0.000 0.290 165 G C 0.021 174.938 174.900 0.028 0.000 1.077 165 G CA -0.213 44.907 45.100 0.032 0.000 0.852 165 G HN 0.666 nan 8.290 nan 0.000 0.531 166 N N 1.335 120.052 118.700 0.029 0.000 3.324 166 N HA 0.465 5.205 4.740 -0.000 0.000 0.302 166 N C 0.554 176.076 175.510 0.019 0.000 1.360 166 N CA -0.449 52.616 53.050 0.024 0.000 1.190 166 N CB 1.108 39.612 38.487 0.028 0.000 1.462 166 N HN 0.288 nan 8.380 nan 0.000 0.532 167 A N 0.000 122.830 122.820 0.018 0.000 2.254 167 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 167 A CA 0.000 52.045 52.037 0.014 0.000 0.836 167 A CB 0.000 19.009 19.000 0.015 0.000 0.831 167 A HN 0.000 nan 8.150 nan 0.000 0.486