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 1cwi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVNPTVFFDI AVDGEPLGRV SFELFADKVP KTAENFRALS TGEKGFGYKG DATA SEQUENCE SCFHRIIPGF MCQGGDFTRH NGTGGKSIYG EKFEDENFIL KHTGPGILSM DATA SEQUENCE ANAGPNTNGS QFFICTAKTE WLDGKHVVFG KVKEGMNIVE AMERFGSRNG DATA SEQUENCE KTSKKITIAD CGQLE 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 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 V N 3.055 122.990 119.914 0.035 0.000 2.841 2 V HA 0.598 4.718 4.120 0.000 0.000 0.310 2 V C -0.762 175.363 176.094 0.051 0.000 1.090 2 V CA -0.667 61.657 62.300 0.040 0.000 0.930 2 V CB 2.662 34.504 31.823 0.033 0.000 1.014 2 V HN 1.059 nan 8.190 nan 0.000 0.425 3 N N 6.610 125.349 118.700 0.066 0.000 2.492 3 N HA 0.272 5.012 4.740 0.000 0.000 0.260 3 N C -2.536 173.009 175.510 0.058 0.000 1.215 3 N CA -0.837 52.259 53.050 0.076 0.000 0.923 3 N CB 0.730 39.285 38.487 0.113 0.000 1.092 3 N HN 0.508 nan 8.380 nan 0.000 0.448 4 P HA 0.036 nan 4.420 nan 0.000 0.271 4 P C -0.900 176.434 177.300 0.057 0.000 1.218 4 P CA 0.017 63.151 63.100 0.058 0.000 0.780 4 P CB 0.730 32.469 31.700 0.066 0.000 0.901 5 T N 1.762 116.358 114.554 0.071 0.000 2.797 5 T HA 0.431 4.781 4.350 0.000 0.000 0.279 5 T C -0.013 174.769 174.700 0.135 0.000 0.991 5 T CA -0.421 61.728 62.100 0.083 0.000 0.979 5 T CB 1.159 70.065 68.868 0.064 0.000 0.943 5 T HN 0.096 nan 8.240 nan 0.000 0.444 6 V N 3.689 123.711 119.914 0.179 0.000 3.046 6 V HA 0.832 4.952 4.120 0.000 0.000 0.316 6 V C -0.998 175.249 176.094 0.255 0.000 1.104 6 V CA -0.968 61.459 62.300 0.212 0.000 1.006 6 V CB 1.851 33.810 31.823 0.228 0.000 1.058 6 V HN 0.887 nan 8.190 nan 0.000 0.440 7 F N 1.234 121.277 119.950 0.155 0.000 2.599 7 F HA 0.891 5.418 4.527 0.000 0.000 0.311 7 F C -1.836 174.176 175.800 0.354 0.000 1.076 7 F CA -1.229 56.827 58.000 0.092 0.000 0.937 7 F CB 1.587 40.615 39.000 0.047 0.000 1.282 7 F HN 0.214 nan 8.300 nan 0.000 0.460 8 F N 1.080 121.146 119.950 0.194 0.000 2.551 8 F HA 0.433 4.960 4.527 0.000 0.000 0.316 8 F C -0.687 175.286 175.800 0.289 0.000 1.089 8 F CA -1.541 56.558 58.000 0.165 0.000 0.915 8 F CB 1.798 40.983 39.000 0.309 0.000 1.186 8 F HN 0.437 nan 8.300 nan 0.000 0.456 9 D N 3.422 124.091 120.400 0.449 0.000 2.280 9 D HA 0.348 4.988 4.640 0.000 0.000 0.236 9 D C -0.057 176.384 176.300 0.235 0.000 1.082 9 D CA -0.103 54.088 54.000 0.318 0.000 0.834 9 D CB 1.613 42.583 40.800 0.283 0.000 1.100 9 D HN 0.068 nan 8.370 nan 0.000 0.486 10 I N 1.633 122.320 120.570 0.195 0.000 2.396 10 I HA 0.503 4.673 4.170 0.000 0.000 0.292 10 I C 0.576 176.751 176.117 0.095 0.000 0.999 10 I CA -0.921 60.472 61.300 0.154 0.000 1.310 10 I CB 0.823 38.893 38.000 0.116 0.000 1.404 10 I HN 0.257 nan 8.210 nan 0.000 0.496 11 A N 6.133 128.997 122.820 0.072 0.000 2.380 11 A HA 0.800 5.120 4.320 0.000 0.000 0.315 11 A C -0.966 176.605 177.584 -0.021 0.000 1.101 11 A CA -0.529 51.525 52.037 0.028 0.000 0.771 11 A CB 1.734 20.752 19.000 0.029 0.000 1.287 11 A HN 0.396 nan 8.150 nan 0.000 0.436 12 V N 2.274 122.142 119.914 -0.078 0.000 2.376 12 V HA 0.334 4.454 4.120 0.000 0.000 0.287 12 V C -0.592 175.412 176.094 -0.150 0.000 1.015 12 V CA -0.283 61.893 62.300 -0.207 0.000 0.834 12 V CB 0.922 32.531 31.823 -0.357 0.000 1.001 12 V HN 1.000 nan 8.190 nan 0.000 0.428 13 D N 4.684 125.006 120.400 -0.129 0.000 2.692 13 D HA -0.201 4.439 4.640 0.000 0.000 0.233 13 D C 1.379 177.653 176.300 -0.043 0.000 1.172 13 D CA 1.975 55.929 54.000 -0.077 0.000 0.636 13 D CB -0.977 39.774 40.800 -0.082 0.000 1.028 13 D HN 1.333 nan 8.370 nan 0.000 0.419 14 G N -1.039 107.742 108.800 -0.030 0.000 2.253 14 G HA2 -0.323 3.637 3.960 0.000 0.000 0.251 14 G HA3 -0.323 3.637 3.960 0.000 0.000 0.251 14 G C 0.049 174.946 174.900 -0.005 0.000 0.998 14 G CA 0.283 45.376 45.100 -0.012 0.000 0.621 14 G HN 0.414 nan 8.290 nan 0.000 0.524 15 E N 2.340 122.532 120.200 -0.013 0.000 2.194 15 E HA 0.342 4.692 4.350 0.000 0.000 0.284 15 E C -2.278 174.327 176.600 0.009 0.000 1.035 15 E CA -1.729 54.671 56.400 -0.000 0.000 0.836 15 E CB 1.603 31.302 29.700 -0.001 0.000 1.070 15 E HN 0.292 nan 8.360 nan 0.000 0.401 16 P HA -0.029 nan 4.420 nan 0.000 0.268 16 P C 0.231 177.554 177.300 0.037 0.000 1.204 16 P CA -0.104 63.017 63.100 0.035 0.000 0.768 16 P CB 1.060 32.783 31.700 0.038 0.000 0.842 17 L N 3.013 124.264 121.223 0.047 0.000 2.347 17 L HA 0.540 4.880 4.340 0.000 0.000 0.196 17 L C 0.857 177.756 176.870 0.049 0.000 1.072 17 L CA 1.768 56.639 54.840 0.052 0.000 0.817 17 L CB -0.389 41.707 42.059 0.063 0.000 1.029 17 L HN 0.697 nan 8.230 nan 0.000 0.478 18 G N -0.796 108.039 108.800 0.057 0.000 2.313 18 G HA2 0.313 4.273 3.960 0.000 0.000 0.296 18 G HA3 0.313 4.273 3.960 0.000 0.000 0.296 18 G C -1.724 173.219 174.900 0.072 0.000 1.356 18 G CA -0.693 44.435 45.100 0.047 0.000 0.833 18 G HN 0.212 nan 8.290 nan 0.000 0.552 19 R N -0.549 119.981 120.500 0.050 0.000 2.407 19 R HA 0.719 5.059 4.340 0.000 0.000 0.303 19 R C -0.887 175.414 176.300 0.002 0.000 0.981 19 R CA -0.387 55.759 56.100 0.077 0.000 0.905 19 R CB 1.712 32.027 30.300 0.024 0.000 1.099 19 R HN 0.477 nan 8.270 nan 0.000 0.459 20 V N 3.988 123.881 119.914 -0.035 0.000 2.495 20 V HA 0.492 4.612 4.120 0.000 0.000 0.298 20 V C -0.598 175.186 176.094 -0.517 0.000 1.031 20 V CA -0.705 61.412 62.300 -0.305 0.000 0.871 20 V CB 1.698 33.287 31.823 -0.390 0.000 0.988 20 V HN 1.008 nan 8.190 nan 0.000 0.432 21 S N 3.692 119.070 115.700 -0.536 0.000 2.568 21 S HA 0.897 5.367 4.470 0.000 0.000 0.302 21 S C -1.125 173.099 174.600 -0.626 0.000 1.082 21 S CA -0.632 57.303 58.200 -0.442 0.000 1.009 21 S CB 1.731 64.850 63.200 -0.135 0.000 1.069 21 S HN 0.329 nan 8.310 nan 0.000 0.500 22 F N 0.279 120.152 119.950 -0.128 0.000 2.551 22 F HA 0.535 5.062 4.527 0.000 0.000 0.316 22 F C 0.257 175.938 175.800 -0.198 0.000 1.089 22 F CA -0.825 57.040 58.000 -0.226 0.000 0.915 22 F CB 1.828 40.619 39.000 -0.349 0.000 1.186 22 F HN 0.751 nan 8.300 nan 0.000 0.456 23 E N 3.438 123.599 120.200 -0.066 0.000 2.197 23 E HA 0.557 4.907 4.350 0.000 0.000 0.281 23 E C -1.560 174.802 176.600 -0.398 0.000 0.995 23 E CA -0.499 55.818 56.400 -0.138 0.000 0.808 23 E CB 1.002 30.648 29.700 -0.089 0.000 1.093 23 E HN 0.626 nan 8.360 nan 0.000 0.394 24 L N 4.481 125.536 121.223 -0.281 0.000 2.307 24 L HA 0.347 4.687 4.340 0.000 0.000 0.284 24 L C -0.497 176.242 176.870 -0.218 0.000 1.023 24 L CA -0.969 53.659 54.840 -0.352 0.000 0.810 24 L CB 0.867 42.893 42.059 -0.055 0.000 1.231 24 L HN 0.623 nan 8.230 nan 0.000 0.423 25 F N 2.101 122.061 119.950 0.017 0.000 2.659 25 F HA 0.199 4.726 4.527 0.000 0.000 0.360 25 F C 1.446 177.274 175.800 0.047 0.000 1.218 25 F CA -0.579 57.432 58.000 0.019 0.000 1.317 25 F CB -0.567 38.429 39.000 -0.006 0.000 1.697 25 F HN 0.589 nan 8.300 nan 0.000 0.637 26 A N 0.559 123.486 122.820 0.179 0.000 2.125 26 A HA -0.183 4.137 4.320 0.000 0.000 0.219 26 A C 2.139 179.790 177.584 0.111 0.000 1.156 26 A CA 1.578 53.692 52.037 0.129 0.000 0.671 26 A CB -0.483 18.573 19.000 0.093 0.000 0.794 26 A HN 0.543 nan 8.150 nan 0.000 0.459 27 D N -0.429 120.043 120.400 0.119 0.000 2.312 27 D HA -0.104 4.536 4.640 0.000 0.000 0.211 27 D C 1.477 177.815 176.300 0.064 0.000 0.964 27 D CA 1.160 55.206 54.000 0.078 0.000 0.877 27 D CB -0.161 40.678 40.800 0.066 0.000 0.924 27 D HN 0.487 nan 8.370 nan 0.000 0.515 28 K N -0.200 120.256 120.400 0.093 0.000 2.387 28 K HA 0.134 4.454 4.320 0.000 0.000 0.197 28 K C 0.427 177.073 176.600 0.076 0.000 1.127 28 K CA 0.477 56.801 56.287 0.062 0.000 0.950 28 K CB 1.834 34.354 32.500 0.033 0.000 1.017 28 K HN 0.097 nan 8.250 nan 0.000 0.519 29 V N 0.033 120.020 119.914 0.121 0.000 2.384 29 V HA 0.228 4.348 4.120 0.000 0.000 0.257 29 V C -2.230 173.926 176.094 0.103 0.000 0.969 29 V CA -1.539 60.823 62.300 0.103 0.000 0.910 29 V CB 0.869 32.775 31.823 0.139 0.000 1.150 29 V HN -0.095 nan 8.190 nan 0.000 0.481 30 P HA -0.223 nan 4.420 nan 0.000 0.216 30 P C 1.468 178.806 177.300 0.063 0.000 1.153 30 P CA 1.694 64.834 63.100 0.067 0.000 0.858 30 P CB 0.615 32.342 31.700 0.045 0.000 0.789 31 K N -0.634 119.789 120.400 0.039 0.000 2.103 31 K HA -0.060 4.260 4.320 0.000 0.000 0.204 31 K C 2.027 178.664 176.600 0.062 0.000 1.052 31 K CA 1.703 57.995 56.287 0.010 0.000 0.945 31 K CB -0.350 32.080 32.500 -0.117 0.000 0.722 31 K HN 0.035 nan 8.250 nan 0.000 0.443 32 T N 0.564 115.193 114.554 0.124 0.000 2.812 32 T HA -0.039 4.311 4.350 0.000 0.000 0.264 32 T C 1.870 176.542 174.700 -0.046 0.000 1.042 32 T CA 1.077 63.247 62.100 0.116 0.000 1.140 32 T CB -0.207 68.693 68.868 0.054 0.000 0.870 32 T HN 0.349 nan 8.240 nan 0.000 0.445 33 A N 1.741 124.600 122.820 0.065 0.000 1.877 33 A HA -0.133 4.187 4.320 0.000 0.000 0.216 33 A C 2.228 179.887 177.584 0.125 0.000 1.186 33 A CA 1.997 54.121 52.037 0.145 0.000 0.620 33 A CB -0.667 18.424 19.000 0.152 0.000 0.822 33 A HN 0.459 nan 8.150 nan 0.000 0.443 34 E N 0.688 120.938 120.200 0.084 0.000 2.085 34 E HA -0.238 4.112 4.350 0.000 0.000 0.194 34 E C 1.798 178.388 176.600 -0.016 0.000 0.994 34 E CA 1.846 58.273 56.400 0.045 0.000 0.801 34 E CB -0.461 29.273 29.700 0.057 0.000 0.743 34 E HN 0.639 nan 8.360 nan 0.000 0.453 35 N N -0.875 117.811 118.700 -0.023 0.000 2.069 35 N HA -0.188 4.552 4.740 0.000 0.000 0.191 35 N C 1.638 177.142 175.510 -0.010 0.000 1.031 35 N CA 1.623 54.598 53.050 -0.125 0.000 0.852 35 N CB -0.570 37.864 38.487 -0.088 0.000 1.018 35 N HN 0.266 nan 8.380 nan 0.000 0.423 36 F N 1.311 121.228 119.950 -0.055 0.000 2.134 36 F HA -0.002 4.525 4.527 0.000 0.000 0.299 36 F C 2.588 178.425 175.800 0.062 0.000 1.097 36 F CA 1.226 59.270 58.000 0.074 0.000 1.264 36 F CB -0.289 38.777 39.000 0.111 0.000 1.001 36 F HN 0.023 nan 8.300 nan 0.000 0.479 37 R N 0.331 120.931 120.500 0.168 0.000 2.070 37 R HA -0.176 4.164 4.340 0.000 0.000 0.233 37 R C 2.340 178.585 176.300 -0.091 0.000 1.137 37 R CA 1.518 57.651 56.100 0.055 0.000 0.945 37 R CB -0.788 29.553 30.300 0.068 0.000 0.845 37 R HN 0.343 nan 8.270 nan 0.000 0.430 38 A N 0.922 123.654 122.820 -0.147 0.000 1.972 38 A HA -0.101 4.220 4.320 0.000 0.000 0.219 38 A C 2.201 179.573 177.584 -0.353 0.000 1.169 38 A CA 1.070 52.961 52.037 -0.243 0.000 0.635 38 A CB -0.400 18.431 19.000 -0.282 0.000 0.810 38 A HN 0.359 nan 8.150 nan 0.000 0.446 39 L N -0.632 120.345 121.223 -0.410 0.000 2.217 39 L HA -0.083 4.257 4.340 0.000 0.000 0.211 39 L C 2.557 179.080 176.870 -0.578 0.000 1.107 39 L CA 1.103 55.552 54.840 -0.651 0.000 0.783 39 L CB -0.176 41.295 42.059 -0.981 0.000 0.919 39 L HN 0.298 nan 8.230 nan 0.000 0.442 40 S N -0.997 114.506 115.700 -0.329 0.000 2.414 40 S HA -0.114 4.356 4.470 0.000 0.000 0.227 40 S C 2.034 176.527 174.600 -0.178 0.000 1.022 40 S CA 1.493 59.611 58.200 -0.137 0.000 0.958 40 S CB -0.150 63.010 63.200 -0.068 0.000 0.797 40 S HN 0.607 nan 8.310 nan 0.000 0.493 41 T N -1.173 113.267 114.554 -0.191 0.000 3.067 41 T HA 0.282 4.632 4.350 0.000 0.000 0.261 41 T C 1.600 176.176 174.700 -0.208 0.000 1.110 41 T CA 0.939 62.940 62.100 -0.165 0.000 1.113 41 T CB -0.315 68.474 68.868 -0.132 0.000 0.917 41 T HN 0.524 nan 8.240 nan 0.000 0.499 42 G N 2.428 111.046 108.800 -0.302 0.000 2.153 42 G HA2 -0.336 3.624 3.960 0.000 0.000 0.252 42 G HA3 -0.336 3.624 3.960 0.000 0.000 0.252 42 G C 0.594 175.276 174.900 -0.362 0.000 0.994 42 G CA 0.558 45.443 45.100 -0.358 0.000 0.698 42 G HN 0.808 nan 8.290 nan 0.000 0.521 43 E N -0.417 119.583 120.200 -0.334 0.000 2.418 43 E HA 0.006 4.356 4.350 0.000 0.000 0.197 43 E C 1.667 178.060 176.600 -0.345 0.000 1.026 43 E CA 0.727 56.959 56.400 -0.280 0.000 0.862 43 E CB -0.052 29.520 29.700 -0.213 0.000 0.799 43 E HN 0.308 nan 8.360 nan 0.000 0.518 44 K N 0.099 120.167 120.400 -0.553 0.000 2.404 44 K HA 0.123 4.443 4.320 0.000 0.000 0.194 44 K C 1.097 177.296 176.600 -0.668 0.000 1.023 44 K CA 0.662 56.561 56.287 -0.646 0.000 1.094 44 K CB 1.060 32.986 32.500 -0.956 0.000 0.841 44 K HN 0.367 nan 8.250 nan 0.000 0.523 45 G N 1.572 110.035 108.800 -0.561 0.000 2.163 45 G HA2 -0.219 3.741 3.960 0.000 0.000 0.213 45 G HA3 -0.219 3.741 3.960 0.000 0.000 0.213 45 G C -0.085 174.689 174.900 -0.209 0.000 0.991 45 G CA 0.115 45.043 45.100 -0.286 0.000 0.653 45 G HN 0.287 nan 8.290 nan 0.000 0.518 46 F N -2.165 117.615 119.950 -0.284 0.000 2.686 46 F HA 0.873 5.400 4.527 0.000 0.000 0.311 46 F C 0.378 175.724 175.800 -0.756 0.000 1.128 46 F CA -0.799 56.936 58.000 -0.442 0.000 0.946 46 F CB 0.995 39.786 39.000 -0.348 0.000 1.336 46 F HN 1.132 nan 8.300 nan 0.000 0.457 47 G N -0.099 108.155 108.800 -0.909 0.000 2.323 47 G HA2 0.211 4.171 3.960 0.000 0.000 0.291 47 G HA3 0.211 4.171 3.960 0.000 0.000 0.291 47 G C -1.375 173.084 174.900 -0.734 0.000 1.278 47 G CA -0.640 43.828 45.100 -1.053 0.000 0.860 47 G HN 0.611 nan 8.290 nan 0.000 0.504 48 Y N 0.615 120.710 120.300 -0.341 0.000 2.439 48 Y HA 0.209 4.759 4.550 0.000 0.000 0.292 48 Y C 1.966 177.750 175.900 -0.193 0.000 1.130 48 Y CA 0.729 58.710 58.100 -0.198 0.000 1.254 48 Y CB 0.047 38.313 38.460 -0.324 0.000 1.000 48 Y HN 0.326 nan 8.280 nan 0.000 0.554 49 K N 0.408 120.768 120.400 -0.066 0.000 2.472 49 K HA 0.177 4.497 4.320 0.000 0.000 0.280 49 K C 1.164 177.765 176.600 0.001 0.000 1.028 49 K CA 1.023 57.276 56.287 -0.056 0.000 1.045 49 K CB -0.141 32.315 32.500 -0.074 0.000 0.902 49 K HN 0.521 nan 8.250 nan 0.000 0.478 50 G N 2.323 111.129 108.800 0.010 0.000 2.199 50 G HA2 -0.310 3.650 3.960 0.000 0.000 0.254 50 G HA3 -0.310 3.650 3.960 0.000 0.000 0.254 50 G C 0.062 175.008 174.900 0.076 0.000 0.982 50 G CA 0.489 45.609 45.100 0.034 0.000 0.632 50 G HN 0.819 nan 8.290 nan 0.000 0.529 51 S N -0.502 115.269 115.700 0.118 0.000 2.681 51 S HA 0.735 5.205 4.470 0.000 0.000 0.270 51 S C 0.812 175.471 174.600 0.097 0.000 1.209 51 S CA -0.003 58.313 58.200 0.194 0.000 0.988 51 S CB 1.832 65.195 63.200 0.272 0.000 1.006 51 S HN 1.747 nan 8.310 nan 0.000 0.558 52 C N -0.787 118.579 119.300 0.110 0.000 2.630 52 C HA 0.828 5.288 4.460 0.000 0.000 0.346 52 C C -0.584 174.388 174.990 -0.030 0.000 1.245 52 C CA -1.297 57.780 59.018 0.098 0.000 1.804 52 C CB -0.405 27.418 27.740 0.137 0.000 2.279 52 C HN 0.713 nan 8.230 nan 0.000 0.498 53 F N 2.242 122.242 119.950 0.084 0.000 2.375 53 F HA 0.319 4.846 4.527 0.000 0.000 0.362 53 F C 1.962 177.772 175.800 0.017 0.000 1.129 53 F CA -0.114 57.898 58.000 0.019 0.000 1.154 53 F CB 0.303 39.325 39.000 0.036 0.000 1.205 53 F HN 0.769 nan 8.300 nan 0.000 0.513 54 H N 2.019 121.122 119.070 0.055 0.000 2.544 54 H HA 0.201 4.757 4.556 0.000 0.000 0.269 54 H C 0.393 175.766 175.328 0.075 0.000 0.970 54 H CA 0.106 56.190 56.048 0.058 0.000 1.219 54 H CB 0.406 30.176 29.762 0.013 0.000 1.421 54 H HN 0.467 nan 8.280 nan 0.000 0.555 55 R N 0.793 121.135 120.500 -0.264 0.000 2.518 55 R HA 0.493 4.833 4.340 0.000 0.000 0.296 55 R C -1.866 174.401 176.300 -0.056 0.000 1.080 55 R CA -0.414 55.607 56.100 -0.132 0.000 0.922 55 R CB 1.256 31.429 30.300 -0.211 0.000 1.184 55 R HN 0.087 nan 8.270 nan 0.000 0.445 56 I N 6.086 126.676 120.570 0.034 0.000 2.466 56 I HA 0.403 4.573 4.170 0.000 0.000 0.289 56 I C -0.488 175.675 176.117 0.077 0.000 1.026 56 I CA -0.740 60.594 61.300 0.057 0.000 1.078 56 I CB 2.262 40.318 38.000 0.093 0.000 1.249 56 I HN 0.506 nan 8.210 nan 0.000 0.429 57 I N 8.000 128.627 120.570 0.094 0.000 2.420 57 I HA 0.325 4.495 4.170 0.000 0.000 0.282 57 I C -2.354 173.859 176.117 0.159 0.000 1.019 57 I CA -2.002 59.394 61.300 0.159 0.000 1.130 57 I CB 1.682 39.862 38.000 0.299 0.000 1.262 57 I HN 0.183 nan 8.210 nan 0.000 0.454 58 P HA 0.004 nan 4.420 nan 0.000 0.261 58 P C 0.944 178.323 177.300 0.130 0.000 1.173 58 P CA 0.906 64.061 63.100 0.092 0.000 0.760 58 P CB 0.563 32.295 31.700 0.052 0.000 0.783 59 G N 1.527 110.407 108.800 0.133 0.000 2.205 59 G HA2 -0.345 3.615 3.960 0.000 0.000 0.261 59 G HA3 -0.345 3.615 3.960 0.000 0.000 0.261 59 G C 0.389 175.460 174.900 0.286 0.000 0.980 59 G CA 0.296 45.495 45.100 0.165 0.000 0.632 59 G HN 0.516 nan 8.290 nan 0.000 0.533 60 F N 0.713 120.724 119.950 0.102 0.000 2.444 60 F HA 0.736 5.263 4.527 0.000 0.000 0.263 60 F C 0.593 176.467 175.800 0.123 0.000 0.912 60 F CA 1.584 59.664 58.000 0.132 0.000 1.122 60 F CB 0.183 39.260 39.000 0.128 0.000 1.246 60 F HN 0.538 nan 8.300 nan 0.000 0.752 61 M N -0.504 118.962 119.600 -0.223 0.000 2.895 61 M HA 0.472 4.952 4.480 0.000 0.000 0.271 61 M C -1.972 174.258 176.300 -0.117 0.000 1.174 61 M CA -1.255 53.892 55.300 -0.255 0.000 0.816 61 M CB 1.528 33.810 32.600 -0.530 0.000 1.647 61 M HN -0.065 nan 8.290 nan 0.000 0.506 62 C N 1.224 120.537 119.300 0.022 0.000 2.345 62 C HA 0.829 5.289 4.460 0.000 0.000 0.323 62 C C -0.688 174.431 174.990 0.214 0.000 1.276 62 C CA -0.323 58.769 59.018 0.122 0.000 1.543 62 C CB 1.212 29.012 27.740 0.100 0.000 2.211 62 C HN 0.848 nan 8.230 nan 0.000 0.493 63 Q N 1.693 121.544 119.800 0.086 0.000 2.333 63 Q HA 0.685 5.025 4.340 0.000 0.000 0.267 63 Q C -0.159 175.559 176.000 -0.470 0.000 1.012 63 Q CA -0.080 55.612 55.803 -0.186 0.000 0.824 63 Q CB 1.946 30.498 28.738 -0.310 0.000 1.290 63 Q HN 1.005 nan 8.270 nan 0.000 0.449 64 G N 0.066 108.324 108.800 -0.904 0.000 2.815 64 G HA2 0.605 4.565 3.960 0.000 0.000 0.305 64 G HA3 0.605 4.565 3.960 0.000 0.000 0.305 64 G C 0.093 174.548 174.900 -0.741 0.000 1.277 64 G CA -0.128 44.447 45.100 -0.875 0.000 0.795 64 G HN 1.082 nan 8.290 nan 0.000 0.528 65 G N -0.810 107.818 108.800 -0.286 0.000 2.184 65 G HA2 -0.165 3.796 3.960 0.000 0.000 0.206 65 G HA3 -0.165 3.796 3.960 0.000 0.000 0.206 65 G C 0.003 175.047 174.900 0.240 0.000 0.995 65 G CA 0.615 45.884 45.100 0.281 0.000 0.651 65 G HN 0.924 nan 8.290 nan 0.000 0.511 66 D N 1.050 121.459 120.400 0.016 0.000 2.453 66 D HA 0.454 5.094 4.640 0.000 0.000 0.223 66 D C 1.425 177.586 176.300 -0.232 0.000 1.183 66 D CA -0.895 52.985 54.000 -0.201 0.000 0.933 66 D CB -0.609 40.010 40.800 -0.302 0.000 1.038 66 D HN 0.331 nan 8.370 nan 0.000 0.513 67 F N 1.085 120.942 119.950 -0.155 0.000 2.765 67 F HA 0.149 4.676 4.527 0.000 0.000 0.302 67 F C 1.699 177.199 175.800 -0.500 0.000 1.111 67 F CA 0.268 58.112 58.000 -0.260 0.000 1.359 67 F CB -0.588 38.393 39.000 -0.032 0.000 1.097 67 F HN 0.174 nan 8.300 nan 0.000 0.577 68 T N -1.575 112.601 114.554 -0.631 0.000 2.990 68 T HA 0.142 4.492 4.350 0.000 0.000 0.237 68 T C 1.873 176.346 174.700 -0.378 0.000 1.009 68 T CA 0.102 61.959 62.100 -0.404 0.000 1.195 68 T CB -0.290 68.337 68.868 -0.403 0.000 0.885 68 T HN 0.144 nan 8.240 nan 0.000 0.424 69 R N 0.511 120.802 120.500 -0.348 0.000 2.240 69 R HA 0.179 4.519 4.340 0.000 0.000 0.203 69 R C 1.074 177.296 176.300 -0.129 0.000 1.011 69 R CA 0.937 56.923 56.100 -0.191 0.000 1.007 69 R CB -0.707 29.498 30.300 -0.159 0.000 0.911 69 R HN 0.728 nan 8.270 nan 0.000 0.468 70 H N -0.114 118.898 119.070 -0.096 0.000 4.897 70 H HA -0.203 4.353 4.556 0.000 0.000 0.105 70 H C 0.910 176.169 175.328 -0.115 0.000 0.627 70 H CA 1.629 57.632 56.048 -0.074 0.000 1.200 70 H CB -1.391 28.359 29.762 -0.021 0.000 0.673 70 H HN 0.436 nan 8.280 nan 0.000 0.577 71 N N 1.182 119.848 118.700 -0.055 0.000 2.501 71 N HA 0.141 4.881 4.740 0.000 0.000 0.195 71 N C 1.538 176.897 175.510 -0.252 0.000 1.213 71 N CA 1.149 54.144 53.050 -0.092 0.000 0.864 71 N CB 0.295 38.753 38.487 -0.048 0.000 0.999 71 N HN 0.758 nan 8.380 nan 0.000 0.454 72 G N -0.972 107.506 108.800 -0.536 0.000 2.195 72 G HA2 -0.352 3.608 3.960 0.000 0.000 0.246 72 G HA3 -0.352 3.608 3.960 0.000 0.000 0.246 72 G C 0.970 175.652 174.900 -0.363 0.000 0.984 72 G CA 0.751 45.331 45.100 -0.865 0.000 0.633 72 G HN 0.639 nan 8.290 nan 0.000 0.525 73 T N -1.862 112.551 114.554 -0.234 0.000 3.037 73 T HA 0.536 4.886 4.350 0.000 0.000 0.251 73 T C 1.564 176.169 174.700 -0.158 0.000 1.079 73 T CA 1.355 63.366 62.100 -0.148 0.000 1.067 73 T CB 0.705 69.510 68.868 -0.104 0.000 0.948 73 T HN 1.315 nan 8.240 nan 0.000 0.496 74 G N -0.025 108.643 108.800 -0.219 0.000 2.890 74 G HA2 0.646 4.606 3.960 0.000 0.000 0.189 74 G HA3 0.646 4.606 3.960 0.000 0.000 0.189 74 G C 0.243 174.953 174.900 -0.317 0.000 1.342 74 G CA -0.436 44.513 45.100 -0.252 0.000 1.026 74 G HN 1.134 nan 8.290 nan 0.000 0.579 75 G N -1.426 107.079 108.800 -0.491 0.000 2.555 75 G HA2 0.485 4.445 3.960 0.000 0.000 0.686 75 G HA3 0.485 4.445 3.960 0.000 0.000 0.686 75 G C -0.719 173.890 174.900 -0.484 0.000 1.275 75 G CA 0.083 44.733 45.100 -0.749 0.000 0.871 75 G HN 1.464 nan 8.290 nan 0.000 0.603 76 K N -1.888 118.284 120.400 -0.380 0.000 2.607 76 K HA 0.788 5.108 4.320 0.000 0.000 0.287 76 K C 0.081 176.764 176.600 0.138 0.000 0.996 76 K CA -0.347 55.889 56.287 -0.085 0.000 0.876 76 K CB 1.072 33.476 32.500 -0.160 0.000 1.496 76 K HN 1.677 nan 8.250 nan 0.000 0.415 77 S N -0.015 115.797 115.700 0.187 0.000 2.686 77 S HA 0.320 4.790 4.470 0.000 0.000 0.270 77 S C 1.267 175.926 174.600 0.099 0.000 1.194 77 S CA -0.593 57.733 58.200 0.210 0.000 0.990 77 S CB 0.179 63.602 63.200 0.373 0.000 1.029 77 S HN 0.828 nan 8.310 nan 0.000 0.560 78 I N -2.269 118.199 120.570 -0.170 0.000 3.564 78 I HA 0.226 4.396 4.170 0.000 0.000 0.294 78 I C 0.296 176.190 176.117 -0.371 0.000 1.289 78 I CA 0.318 61.469 61.300 -0.249 0.000 1.325 78 I CB -0.470 37.210 38.000 -0.533 0.000 1.039 78 I HN 0.553 nan 8.210 nan 0.000 0.474 79 Y N 2.079 122.357 120.300 -0.036 0.000 2.467 79 Y HA 0.624 5.174 4.550 0.000 0.000 0.250 79 Y C 1.293 177.201 175.900 0.014 0.000 1.155 79 Y CA -0.045 58.025 58.100 -0.050 0.000 1.249 79 Y CB 0.309 38.683 38.460 -0.143 0.000 1.146 79 Y HN 0.365 nan 8.280 nan 0.000 0.524 80 G N -0.152 108.735 108.800 0.145 0.000 2.316 80 G HA2 -0.153 3.808 3.960 0.000 0.000 0.349 80 G HA3 -0.153 3.808 3.960 0.000 0.000 0.349 80 G C -0.013 174.944 174.900 0.096 0.000 1.274 80 G CA -0.455 44.706 45.100 0.101 0.000 1.018 80 G HN -0.041 nan 8.290 nan 0.000 0.486 81 E N 0.371 120.610 120.200 0.065 0.000 2.072 81 E HA 0.158 4.508 4.350 0.000 0.000 0.191 81 E C 1.021 177.690 176.600 0.115 0.000 0.985 81 E CA 1.522 57.950 56.400 0.046 0.000 0.801 81 E CB -0.006 29.698 29.700 0.007 0.000 0.750 81 E HN 0.486 nan 8.360 nan 0.000 0.452 82 K N -1.075 119.419 120.400 0.157 0.000 2.482 82 K HA 0.453 4.773 4.320 0.000 0.000 0.257 82 K C -1.142 175.628 176.600 0.283 0.000 0.969 82 K CA -0.885 55.512 56.287 0.183 0.000 0.842 82 K CB 2.182 34.723 32.500 0.069 0.000 1.359 82 K HN -0.070 nan 8.250 nan 0.000 0.441 83 F N -1.250 118.731 119.950 0.053 0.000 2.664 83 F HA 0.463 4.990 4.527 0.000 0.000 0.317 83 F C -0.311 175.480 175.800 -0.015 0.000 1.108 83 F CA -1.325 56.678 58.000 0.006 0.000 0.957 83 F CB 0.547 39.532 39.000 -0.024 0.000 1.365 83 F HN 0.398 nan 8.300 nan 0.000 0.475 84 E N 0.365 120.564 120.200 -0.000 0.000 2.408 84 E HA 0.047 4.397 4.350 0.000 0.000 0.259 84 E C -1.101 175.371 176.600 -0.213 0.000 1.110 84 E CA -0.190 56.155 56.400 -0.092 0.000 0.929 84 E CB 0.341 30.029 29.700 -0.019 0.000 0.971 84 E HN 0.581 nan 8.360 nan 0.000 0.438 85 D N 2.146 122.435 120.400 -0.185 0.000 2.344 85 D HA -0.001 4.639 4.640 0.000 0.000 0.253 85 D C 0.796 176.927 176.300 -0.282 0.000 1.255 85 D CA 0.099 53.934 54.000 -0.276 0.000 0.894 85 D CB 0.971 41.634 40.800 -0.229 0.000 1.067 85 D HN 0.617 nan 8.370 nan 0.000 0.492 86 E N 2.704 122.763 120.200 -0.234 0.000 2.051 86 E HA -0.219 4.131 4.350 0.000 0.000 0.192 86 E C 0.078 176.548 176.600 -0.215 0.000 0.991 86 E CA 1.135 57.447 56.400 -0.147 0.000 0.799 86 E CB 0.314 29.986 29.700 -0.047 0.000 0.748 86 E HN 0.649 nan 8.360 nan 0.000 0.449 87 N N -3.136 115.342 118.700 -0.370 0.000 3.355 87 N HA 0.109 4.849 4.740 0.000 0.000 0.238 87 N C -1.452 173.717 175.510 -0.568 0.000 1.466 87 N CA -0.665 52.177 53.050 -0.347 0.000 0.882 87 N CB 0.023 38.444 38.487 -0.109 0.000 1.406 87 N HN -0.065 nan 8.380 nan 0.000 0.500 88 F N -0.086 119.893 119.950 0.049 0.000 2.749 88 F HA 0.535 5.062 4.527 0.000 0.000 0.380 88 F C 0.912 176.739 175.800 0.045 0.000 1.365 88 F CA -0.704 57.333 58.000 0.061 0.000 1.186 88 F CB -0.105 38.935 39.000 0.067 0.000 1.080 88 F HN 0.454 nan 8.300 nan 0.000 0.513 89 I N -0.235 120.403 120.570 0.114 0.000 2.315 89 I HA -0.179 3.991 4.170 0.000 0.000 0.248 89 I C 0.825 176.975 176.117 0.056 0.000 1.117 89 I CA 1.186 62.529 61.300 0.071 0.000 1.404 89 I CB -0.044 37.970 38.000 0.023 0.000 1.071 89 I HN 0.017 nan 8.210 nan 0.000 0.419 90 L N 0.775 122.029 121.223 0.052 0.000 2.357 90 L HA 0.333 4.673 4.340 0.000 0.000 0.273 90 L C -0.119 176.771 176.870 0.033 0.000 1.080 90 L CA -0.404 54.440 54.840 0.006 0.000 0.803 90 L CB 1.080 43.127 42.059 -0.021 0.000 1.174 90 L HN -0.002 nan 8.230 nan 0.000 0.443 91 K N -0.135 120.268 120.400 0.005 0.000 2.280 91 K HA 0.445 4.765 4.320 0.000 0.000 0.234 91 K C -1.010 175.557 176.600 -0.055 0.000 1.028 91 K CA -0.986 55.326 56.287 0.042 0.000 0.882 91 K CB 1.091 33.642 32.500 0.085 0.000 1.194 91 K HN 0.403 nan 8.250 nan 0.000 0.458 92 H N 0.808 119.886 119.070 0.012 0.000 2.745 92 H HA 0.048 4.604 4.556 0.000 0.000 0.235 92 H C 0.638 175.950 175.328 -0.026 0.000 1.815 92 H CA -0.145 55.892 56.048 -0.018 0.000 1.321 92 H CB -0.370 29.364 29.762 -0.045 0.000 1.716 92 H HN 0.661 nan 8.280 nan 0.000 0.546 93 T N -1.857 112.726 114.554 0.048 0.000 3.055 93 T HA 0.261 4.611 4.350 0.000 0.000 0.265 93 T C 1.150 175.873 174.700 0.037 0.000 1.111 93 T CA 0.442 62.564 62.100 0.037 0.000 1.118 93 T CB 0.390 69.268 68.868 0.015 0.000 0.909 93 T HN 0.567 nan 8.240 nan 0.000 0.501 94 G N 0.795 109.617 108.800 0.037 0.000 2.340 94 G HA2 0.484 4.444 3.960 0.000 0.000 0.299 94 G HA3 0.484 4.444 3.960 0.000 0.000 0.299 94 G C -3.328 171.595 174.900 0.039 0.000 1.291 94 G CA -1.208 43.916 45.100 0.041 0.000 0.841 94 G HN -0.026 nan 8.290 nan 0.000 0.500 95 P HA 0.331 nan 4.420 nan 0.000 0.265 95 P C 1.044 178.355 177.300 0.019 0.000 1.187 95 P CA 2.139 65.262 63.100 0.038 0.000 0.766 95 P CB 0.867 32.589 31.700 0.036 0.000 0.820 96 G N 1.930 110.738 108.800 0.014 0.000 2.213 96 G HA2 -0.197 3.763 3.960 0.000 0.000 0.236 96 G HA3 -0.197 3.763 3.960 0.000 0.000 0.236 96 G C 0.210 175.081 174.900 -0.048 0.000 0.991 96 G CA -0.522 44.578 45.100 -0.001 0.000 0.629 96 G HN 0.468 nan 8.290 nan 0.000 0.517 97 I N 1.312 121.837 120.570 -0.075 0.000 2.648 97 I HA 0.337 4.508 4.170 0.000 0.000 0.284 97 I C 0.441 176.358 176.117 -0.333 0.000 1.153 97 I CA -0.344 60.850 61.300 -0.177 0.000 1.426 97 I CB 1.082 38.996 38.000 -0.143 0.000 1.381 97 I HN 0.153 nan 8.210 nan 0.000 0.571 98 L N 6.605 127.492 121.223 -0.559 0.000 2.282 98 L HA 0.454 4.794 4.340 0.000 0.000 0.288 98 L C -0.082 176.171 176.870 -1.029 0.000 1.033 98 L CA 0.421 54.734 54.840 -0.878 0.000 0.807 98 L CB 1.435 42.702 42.059 -1.319 0.000 1.209 98 L HN 0.647 nan 8.230 nan 0.000 0.423 99 S N 4.495 119.684 115.700 -0.852 0.000 2.579 99 S HA 0.690 5.160 4.470 0.000 0.000 0.272 99 S C -0.907 173.698 174.600 0.009 0.000 1.141 99 S CA -0.839 57.080 58.200 -0.468 0.000 0.843 99 S CB 1.123 63.881 63.200 -0.737 0.000 1.122 99 S HN 0.493 nan 8.310 nan 0.000 0.468 100 M N 3.168 123.024 119.600 0.427 0.000 2.162 100 M HA 0.397 4.877 4.480 0.000 0.000 0.356 100 M C 0.544 177.254 176.300 0.682 0.000 1.303 100 M CA -0.304 55.282 55.300 0.477 0.000 1.116 100 M CB 0.209 32.972 32.600 0.271 0.000 1.632 100 M HN 0.776 nan 8.290 nan 0.000 0.469 101 A N 5.275 128.472 122.820 0.629 0.000 2.332 101 A HA 0.620 4.940 4.320 0.000 0.000 0.258 101 A C 0.322 178.130 177.584 0.373 0.000 1.087 101 A CA -0.375 51.982 52.037 0.532 0.000 0.802 101 A CB 0.460 19.657 19.000 0.328 0.000 1.042 101 A HN 1.039 nan 8.150 nan 0.000 0.489 102 N N -1.496 117.387 118.700 0.305 0.000 3.449 102 N HA 0.547 5.287 4.740 0.000 0.000 0.312 102 N C -0.769 174.803 175.510 0.103 0.000 1.557 102 N CA -0.217 52.918 53.050 0.142 0.000 0.864 102 N CB 1.387 39.906 38.487 0.054 0.000 1.799 102 N HN 0.773 nan 8.380 nan 0.000 0.554 103 A N -0.504 122.344 122.820 0.047 0.000 2.795 103 A HA 0.712 5.032 4.320 0.000 0.000 0.282 103 A C 0.515 178.108 177.584 0.016 0.000 0.964 103 A CA 0.273 52.334 52.037 0.039 0.000 1.045 103 A CB -0.598 18.419 19.000 0.028 0.000 1.174 103 A HN 1.417 nan 8.150 nan 0.000 0.493 104 G N -0.140 108.658 108.800 -0.003 0.000 2.384 104 G HA2 0.156 4.116 3.960 0.000 0.000 0.668 104 G HA3 0.156 4.116 3.960 0.000 0.000 0.668 104 G C -3.396 171.493 174.900 -0.019 0.000 1.280 104 G CA -0.818 44.273 45.100 -0.015 0.000 0.992 104 G HN 0.102 nan 8.290 nan 0.000 0.512 105 P HA 0.199 nan 4.420 nan 0.000 0.261 105 P C 0.123 177.426 177.300 0.004 0.000 1.183 105 P CA 0.644 63.757 63.100 0.021 0.000 0.761 105 P CB 0.120 31.837 31.700 0.029 0.000 0.785 106 N N 0.637 119.332 118.700 -0.008 0.000 2.738 106 N HA -0.129 4.611 4.740 0.000 0.000 0.249 106 N C -0.228 175.240 175.510 -0.069 0.000 1.047 106 N CA 1.526 54.544 53.050 -0.054 0.000 0.707 106 N CB -1.944 36.530 38.487 -0.022 0.000 0.937 106 N HN 0.538 nan 8.380 nan 0.000 0.545 107 T N -3.690 110.815 114.554 -0.081 0.000 3.355 107 T HA 0.193 4.543 4.350 0.000 0.000 0.276 107 T C 0.145 174.790 174.700 -0.092 0.000 1.003 107 T CA -0.677 61.388 62.100 -0.058 0.000 0.943 107 T CB 0.355 69.213 68.868 -0.018 0.000 1.158 107 T HN 0.018 nan 8.240 nan 0.000 0.513 108 N N 1.408 119.950 118.700 -0.264 0.000 2.497 108 N HA 0.443 5.183 4.740 0.000 0.000 0.271 108 N C 0.764 176.229 175.510 -0.075 0.000 1.142 108 N CA 0.236 53.074 53.050 -0.354 0.000 0.965 108 N CB 1.771 39.594 38.487 -1.106 0.000 1.077 108 N HN 0.583 nan 8.380 nan 0.000 0.462 109 G N 0.405 109.278 108.800 0.121 0.000 2.851 109 G HA2 0.078 4.038 3.960 0.000 0.000 0.208 109 G HA3 0.078 4.038 3.960 0.000 0.000 0.208 109 G C 0.641 175.746 174.900 0.342 0.000 1.894 109 G CA 0.063 45.300 45.100 0.230 0.000 0.732 109 G HN 0.519 nan 8.290 nan 0.000 0.802 110 S N -0.961 114.909 115.700 0.284 0.000 2.589 110 S HA 0.277 4.747 4.470 0.000 0.000 0.235 110 S C 0.740 175.711 174.600 0.620 0.000 1.051 110 S CA -0.134 58.349 58.200 0.471 0.000 0.978 110 S CB 0.152 63.619 63.200 0.445 0.000 0.929 110 S HN 0.394 nan 8.310 nan 0.000 0.523 111 Q N 1.147 121.167 119.800 0.367 0.000 2.392 111 Q HA 0.494 4.834 4.340 0.000 0.000 0.262 111 Q C -0.790 175.449 176.000 0.399 0.000 1.003 111 Q CA 0.086 56.058 55.803 0.282 0.000 0.888 111 Q CB 0.554 29.385 28.738 0.155 0.000 1.260 111 Q HN 0.649 nan 8.270 nan 0.000 0.435 112 F N -0.465 119.682 119.950 0.329 0.000 2.711 112 F HA 0.748 5.275 4.527 0.000 0.000 0.313 112 F C -1.487 174.523 175.800 0.350 0.000 1.141 112 F CA -1.662 56.548 58.000 0.350 0.000 0.941 112 F CB 1.023 40.254 39.000 0.385 0.000 1.349 112 F HN 0.403 nan 8.300 nan 0.000 0.464 113 F N -0.261 119.809 119.950 0.201 0.000 2.613 113 F HA 0.844 5.371 4.527 0.000 0.000 0.310 113 F C -1.745 174.139 175.800 0.141 0.000 1.085 113 F CA -2.087 55.950 58.000 0.061 0.000 0.945 113 F CB 1.376 40.307 39.000 -0.115 0.000 1.298 113 F HN 0.466 nan 8.300 nan 0.000 0.455 114 I N 2.452 123.166 120.570 0.240 0.000 2.330 114 I HA 0.340 4.510 4.170 0.000 0.000 0.289 114 I C -0.620 175.564 176.117 0.112 0.000 1.001 114 I CA -0.622 60.742 61.300 0.107 0.000 1.193 114 I CB 1.217 39.350 38.000 0.221 0.000 1.345 114 I HN 0.668 nan 8.210 nan 0.000 0.461 115 C N 3.920 123.257 119.300 0.062 0.000 2.632 115 C HA 0.177 4.637 4.460 0.000 0.000 0.415 115 C C 1.783 176.817 174.990 0.074 0.000 1.332 115 C CA -0.280 58.797 59.018 0.098 0.000 1.874 115 C CB -0.096 27.709 27.740 0.107 0.000 2.596 115 C HN 0.872 nan 8.230 nan 0.000 0.590 116 T N -0.885 113.722 114.554 0.088 0.000 3.134 116 T HA 0.534 4.884 4.350 0.000 0.000 0.260 116 T C 0.077 174.839 174.700 0.103 0.000 1.027 116 T CA 0.336 62.486 62.100 0.083 0.000 0.913 116 T CB 0.045 68.960 68.868 0.078 0.000 1.046 116 T HN 1.054 nan 8.240 nan 0.000 0.553 117 A N 0.880 123.775 122.820 0.125 0.000 2.601 117 A HA 0.646 4.966 4.320 0.000 0.000 0.291 117 A C -1.017 176.633 177.584 0.109 0.000 1.075 117 A CA -1.216 50.899 52.037 0.130 0.000 0.671 117 A CB 0.985 20.097 19.000 0.186 0.000 1.277 117 A HN 0.294 nan 8.150 nan 0.000 0.417 118 K N 0.727 121.181 120.400 0.089 0.000 2.416 118 K HA 0.339 4.659 4.320 0.000 0.000 0.283 118 K C -0.055 176.517 176.600 -0.046 0.000 1.037 118 K CA 1.040 57.357 56.287 0.049 0.000 0.995 118 K CB 0.201 32.740 32.500 0.066 0.000 0.938 118 K HN 0.821 nan 8.250 nan 0.000 0.475 119 T N 1.740 116.146 114.554 -0.246 0.000 3.466 119 T HA 0.089 4.439 4.350 0.000 0.000 0.297 119 T C 0.729 174.913 174.700 -0.861 0.000 1.640 119 T CA -0.796 60.701 62.100 -1.005 0.000 1.631 119 T CB 0.618 69.042 68.868 -0.739 0.000 0.928 119 T HN 0.741 nan 8.240 nan 0.000 0.688 120 E N 1.480 121.478 120.200 -0.336 0.000 2.265 120 E HA -0.186 4.164 4.350 0.000 0.000 0.196 120 E C 1.261 177.837 176.600 -0.040 0.000 0.996 120 E CA 0.851 57.205 56.400 -0.078 0.000 0.832 120 E CB -0.678 29.070 29.700 0.079 0.000 0.756 120 E HN 0.972 nan 8.360 nan 0.000 0.491 121 W N 0.975 122.266 121.300 -0.015 0.000 2.611 121 W HA 0.155 4.815 4.660 0.000 0.000 0.251 121 W C 1.441 177.935 176.519 -0.042 0.000 1.265 121 W CA 0.130 57.455 57.345 -0.033 0.000 1.295 121 W CB -0.546 28.881 29.460 -0.054 0.000 1.129 121 W HN -0.092 nan 8.180 nan 0.000 0.630 122 L N 0.794 121.788 121.223 -0.381 0.000 2.585 122 L HA 0.153 4.493 4.340 0.000 0.000 0.226 122 L C 0.298 177.092 176.870 -0.127 0.000 1.113 122 L CA -0.234 54.433 54.840 -0.288 0.000 0.876 122 L CB -0.640 40.980 42.059 -0.731 0.000 1.072 122 L HN -0.245 nan 8.230 nan 0.000 0.468 123 D N 1.095 121.462 120.400 -0.056 0.000 2.455 123 D HA 0.239 4.879 4.640 0.000 0.000 0.241 123 D C 1.322 177.607 176.300 -0.026 0.000 1.138 123 D CA 1.284 55.359 54.000 0.127 0.000 0.877 123 D CB 1.153 42.025 40.800 0.120 0.000 1.187 123 D HN 0.233 nan 8.370 nan 0.000 0.451 124 G N 1.981 110.708 108.800 -0.122 0.000 2.212 124 G HA2 -0.381 3.579 3.960 0.000 0.000 0.266 124 G HA3 -0.381 3.579 3.960 0.000 0.000 0.266 124 G C 1.037 175.248 174.900 -1.148 0.000 0.978 124 G CA 0.682 45.365 45.100 -0.694 0.000 0.632 124 G HN 0.538 nan 8.290 nan 0.000 0.537 125 K N -0.773 119.350 120.400 -0.462 0.000 2.399 125 K HA 0.178 4.498 4.320 0.000 0.000 0.196 125 K C 0.278 176.832 176.600 -0.077 0.000 1.117 125 K CA 0.057 56.160 56.287 -0.306 0.000 0.965 125 K CB 0.623 33.055 32.500 -0.114 0.000 0.983 125 K HN 0.522 nan 8.250 nan 0.000 0.531 126 H N 0.666 119.969 119.070 0.388 0.000 2.589 126 H HA 0.236 4.792 4.556 0.000 0.000 0.351 126 H C -0.844 174.855 175.328 0.617 0.000 1.074 126 H CA -0.753 55.617 56.048 0.537 0.000 1.203 126 H CB 2.395 32.511 29.762 0.590 0.000 1.558 126 H HN -0.237 nan 8.280 nan 0.000 0.522 127 V N 4.311 124.528 119.914 0.505 0.000 2.427 127 V HA -0.004 4.116 4.120 0.000 0.000 0.268 127 V C 0.586 176.844 176.094 0.273 0.000 1.046 127 V CA -0.349 62.114 62.300 0.272 0.000 0.970 127 V CB 0.860 32.696 31.823 0.023 0.000 1.001 127 V HN 0.422 nan 8.190 nan 0.000 0.476 128 V N 7.339 127.335 119.914 0.136 0.000 2.488 128 V HA 0.228 4.348 4.120 0.000 0.000 0.277 128 V C 0.535 176.706 176.094 0.129 0.000 1.046 128 V CA 0.232 62.506 62.300 -0.042 0.000 0.986 128 V CB 0.790 32.486 31.823 -0.211 0.000 0.989 128 V HN 0.933 nan 8.190 nan 0.000 0.475 129 F N 2.158 122.041 119.950 -0.111 0.000 2.856 129 F HA 0.800 5.327 4.527 0.000 0.000 0.338 129 F C 0.482 176.031 175.800 -0.419 0.000 1.100 129 F CA -0.183 57.762 58.000 -0.092 0.000 1.150 129 F CB 0.036 38.966 39.000 -0.117 0.000 1.101 129 F HN 0.517 nan 8.300 nan 0.000 0.548 130 G N 0.987 109.121 108.800 -1.109 0.000 2.600 130 G HA2 0.573 4.533 3.960 0.000 0.000 0.293 130 G HA3 0.573 4.533 3.960 0.000 0.000 0.293 130 G C -2.054 172.290 174.900 -0.926 0.000 1.408 130 G CA -0.930 43.326 45.100 -1.407 0.000 0.782 130 G HN 0.361 nan 8.290 nan 0.000 0.482 131 K N -1.297 118.704 120.400 -0.666 0.000 2.512 131 K HA 0.723 5.043 4.320 0.000 0.000 0.263 131 K C -1.146 175.414 176.600 -0.066 0.000 0.966 131 K CA -0.933 55.215 56.287 -0.230 0.000 0.851 131 K CB 2.231 34.733 32.500 0.004 0.000 1.395 131 K HN 0.341 nan 8.250 nan 0.000 0.440 132 V N 2.923 122.848 119.914 0.018 0.000 2.485 132 V HA 0.001 4.121 4.120 0.000 0.000 0.287 132 V C 1.193 177.241 176.094 -0.076 0.000 1.022 132 V CA 0.195 62.474 62.300 -0.034 0.000 1.067 132 V CB 0.790 32.584 31.823 -0.049 0.000 0.967 132 V HN 0.858 nan 8.190 nan 0.000 0.479 133 K N 2.914 123.240 120.400 -0.123 0.000 2.244 133 K HA 0.145 4.465 4.320 0.000 0.000 0.200 133 K C 0.470 177.016 176.600 -0.090 0.000 1.052 133 K CA 0.473 56.713 56.287 -0.079 0.000 0.980 133 K CB 0.575 33.034 32.500 -0.068 0.000 0.838 133 K HN 0.728 nan 8.250 nan 0.000 0.481 134 E N -1.824 118.291 120.200 -0.141 0.000 2.352 134 E HA 0.369 4.719 4.350 0.000 0.000 0.280 134 E C -0.826 175.684 176.600 -0.151 0.000 0.930 134 E CA 0.264 56.594 56.400 -0.116 0.000 0.765 134 E CB 1.858 31.500 29.700 -0.097 0.000 1.219 134 E HN 0.227 nan 8.360 nan 0.000 0.434 135 G N 3.364 112.101 108.800 -0.105 0.000 2.130 135 G HA2 -0.274 3.686 3.960 0.000 0.000 0.216 135 G HA3 -0.274 3.686 3.960 0.000 0.000 0.216 135 G C 0.680 175.527 174.900 -0.087 0.000 0.999 135 G CA 0.353 45.395 45.100 -0.098 0.000 0.686 135 G HN 0.470 nan 8.290 nan 0.000 0.515 136 M N 1.880 121.438 119.600 -0.069 0.000 2.213 136 M HA -0.029 4.451 4.480 0.000 0.000 0.263 136 M C 2.434 178.719 176.300 -0.026 0.000 1.062 136 M CA 2.361 57.635 55.300 -0.043 0.000 1.105 136 M CB -0.484 32.099 32.600 -0.029 0.000 1.385 136 M HN 0.567 nan 8.290 nan 0.000 0.417 137 N N 0.248 118.933 118.700 -0.024 0.000 2.289 137 N HA -0.170 4.570 4.740 0.000 0.000 0.184 137 N C 1.440 176.945 175.510 -0.009 0.000 1.016 137 N CA 1.527 54.569 53.050 -0.014 0.000 0.872 137 N CB -0.783 37.697 38.487 -0.012 0.000 0.973 137 N HN 0.353 nan 8.380 nan 0.000 0.433 138 I N 1.020 121.581 120.570 -0.014 0.000 2.353 138 I HA -0.098 4.072 4.170 0.000 0.000 0.248 138 I C 2.337 178.452 176.117 -0.003 0.000 1.119 138 I CA 0.434 61.734 61.300 0.000 0.000 1.417 138 I CB -0.994 37.005 38.000 -0.003 0.000 1.078 138 I HN -0.040 nan 8.210 nan 0.000 0.421 139 V N 1.115 121.019 119.914 -0.017 0.000 2.307 139 V HA -0.235 3.885 4.120 0.000 0.000 0.245 139 V C 2.431 178.521 176.094 -0.007 0.000 1.045 139 V CA 1.583 63.872 62.300 -0.018 0.000 1.024 139 V CB -0.731 31.093 31.823 0.001 0.000 0.651 139 V HN 0.400 nan 8.190 nan 0.000 0.449 140 E N 0.589 120.788 120.200 -0.003 0.000 2.097 140 E HA -0.242 4.108 4.350 0.000 0.000 0.196 140 E C 2.286 178.879 176.600 -0.012 0.000 1.000 140 E CA 1.435 57.833 56.400 -0.004 0.000 0.804 140 E CB -0.374 29.323 29.700 -0.006 0.000 0.740 140 E HN 0.612 nan 8.360 nan 0.000 0.454 141 A N 0.872 123.693 122.820 0.001 0.000 1.969 141 A HA -0.162 4.159 4.320 0.000 0.000 0.218 141 A C 2.122 179.740 177.584 0.058 0.000 1.169 141 A CA 1.197 53.241 52.037 0.011 0.000 0.635 141 A CB -0.404 18.632 19.000 0.061 0.000 0.810 141 A HN 0.141 nan 8.150 nan 0.000 0.445 142 M N -0.746 118.907 119.600 0.088 0.000 2.117 142 M HA -0.169 4.311 4.480 0.000 0.000 0.262 142 M C 1.894 178.274 176.300 0.134 0.000 1.065 142 M CA 1.595 56.992 55.300 0.162 0.000 1.114 142 M CB -0.532 32.057 32.600 -0.018 0.000 1.361 142 M HN 0.451 nan 8.290 nan 0.000 0.408 143 E N 0.120 120.337 120.200 0.029 0.000 2.219 143 E HA -0.224 4.126 4.350 0.000 0.000 0.198 143 E C 1.969 178.538 176.600 -0.052 0.000 0.998 143 E CA 0.966 57.372 56.400 0.010 0.000 0.818 143 E CB -0.164 29.537 29.700 0.003 0.000 0.741 143 E HN 0.298 nan 8.360 nan 0.000 0.477 144 R N -0.141 120.242 120.500 -0.194 0.000 2.159 144 R HA -0.115 4.225 4.340 0.000 0.000 0.237 144 R C 1.373 177.401 176.300 -0.454 0.000 1.131 144 R CA 1.026 56.893 56.100 -0.389 0.000 0.982 144 R CB -0.271 29.648 30.300 -0.636 0.000 0.868 144 R HN 0.190 nan 8.270 nan 0.000 0.453 145 F N -1.325 118.635 119.950 0.016 0.000 2.765 145 F HA 0.345 4.872 4.527 0.000 0.000 0.302 145 F C 1.578 177.396 175.800 0.031 0.000 1.111 145 F CA -0.009 58.005 58.000 0.023 0.000 1.359 145 F CB -0.283 38.732 39.000 0.024 0.000 1.097 145 F HN -0.043 nan 8.300 nan 0.000 0.577 146 G N -0.237 108.649 108.800 0.144 0.000 2.532 146 G HA2 0.539 4.499 3.960 0.000 0.000 0.291 146 G HA3 0.539 4.499 3.960 0.000 0.000 0.291 146 G C -0.518 174.431 174.900 0.082 0.000 1.349 146 G CA -0.041 45.127 45.100 0.114 0.000 1.038 146 G HN 0.206 nan 8.290 nan 0.000 0.518 147 S N -2.276 113.470 115.700 0.076 0.000 2.656 147 S HA 0.414 4.884 4.470 0.000 0.000 0.273 147 S C 0.898 175.536 174.600 0.063 0.000 1.168 147 S CA -0.692 57.544 58.200 0.061 0.000 0.817 147 S CB 1.947 65.181 63.200 0.058 0.000 1.146 147 S HN 0.595 nan 8.310 nan 0.000 0.475 148 R N 1.527 122.057 120.500 0.049 0.000 2.096 148 R HA -0.108 4.232 4.340 0.000 0.000 0.235 148 R C 1.393 177.724 176.300 0.052 0.000 1.127 148 R CA 1.998 58.126 56.100 0.047 0.000 0.968 148 R CB -0.734 29.581 30.300 0.024 0.000 0.861 148 R HN 0.885 nan 8.270 nan 0.000 0.440 149 N N -0.874 117.855 118.700 0.047 0.000 2.449 149 N HA -0.029 4.711 4.740 0.000 0.000 0.191 149 N C 0.929 176.478 175.510 0.065 0.000 1.161 149 N CA 0.956 54.036 53.050 0.049 0.000 0.863 149 N CB 0.563 39.074 38.487 0.039 0.000 0.980 149 N HN 0.367 nan 8.380 nan 0.000 0.458 150 G N 0.772 109.617 108.800 0.075 0.000 2.253 150 G HA2 -0.299 3.661 3.960 0.000 0.000 0.251 150 G HA3 -0.299 3.661 3.960 0.000 0.000 0.251 150 G C -0.035 174.911 174.900 0.076 0.000 0.998 150 G CA 0.043 45.189 45.100 0.077 0.000 0.621 150 G HN 0.419 nan 8.290 nan 0.000 0.524 151 K N 2.115 122.560 120.400 0.075 0.000 2.326 151 K HA 0.422 4.742 4.320 0.000 0.000 0.275 151 K C 0.887 177.543 176.600 0.092 0.000 1.018 151 K CA 0.678 57.014 56.287 0.081 0.000 0.962 151 K CB 0.578 33.120 32.500 0.070 0.000 0.953 151 K HN 0.437 nan 8.250 nan 0.000 0.475 152 T N -1.433 113.183 114.554 0.103 0.000 2.909 152 T HA 0.101 4.451 4.350 0.000 0.000 0.286 152 T C 1.145 175.915 174.700 0.118 0.000 1.002 152 T CA -0.818 61.358 62.100 0.127 0.000 1.074 152 T CB 1.470 70.416 68.868 0.129 0.000 0.984 152 T HN 0.512 nan 8.240 nan 0.000 0.495 153 S N 0.488 116.284 115.700 0.159 0.000 2.528 153 S HA 0.236 4.706 4.470 0.000 0.000 0.219 153 S C 0.276 174.936 174.600 0.100 0.000 0.985 153 S CA -0.200 58.084 58.200 0.139 0.000 0.914 153 S CB -0.310 62.998 63.200 0.180 0.000 0.776 153 S HN 0.655 nan 8.310 nan 0.000 0.526 154 K N 0.868 121.293 120.400 0.042 0.000 2.477 154 K HA 0.542 4.862 4.320 0.000 0.000 0.255 154 K C -1.263 175.282 176.600 -0.092 0.000 0.952 154 K CA -0.696 55.532 56.287 -0.097 0.000 0.826 154 K CB 1.449 33.726 32.500 -0.372 0.000 1.331 154 K HN -0.050 nan 8.250 nan 0.000 0.437 155 K N 2.466 122.820 120.400 -0.076 0.000 2.338 155 K HA 0.247 4.567 4.320 0.000 0.000 0.290 155 K C -0.754 175.818 176.600 -0.046 0.000 1.069 155 K CA -0.043 56.227 56.287 -0.028 0.000 0.941 155 K CB 0.149 32.640 32.500 -0.015 0.000 1.023 155 K HN 0.400 nan 8.250 nan 0.000 0.477 156 I N 5.325 125.908 120.570 0.021 0.000 2.312 156 I HA 0.222 4.392 4.170 0.000 0.000 0.290 156 I C 0.245 176.471 176.117 0.182 0.000 1.008 156 I CA -0.342 60.992 61.300 0.058 0.000 1.226 156 I CB 0.425 38.483 38.000 0.097 0.000 1.371 156 I HN 0.755 nan 8.210 nan 0.000 0.468 157 T N 3.949 118.588 114.554 0.143 0.000 2.942 157 T HA 0.711 5.061 4.350 0.000 0.000 0.289 157 T C 0.027 174.833 174.700 0.177 0.000 1.044 157 T CA -0.758 61.433 62.100 0.153 0.000 1.023 157 T CB 2.110 71.021 68.868 0.071 0.000 1.123 157 T HN 0.267 nan 8.240 nan 0.000 0.512 158 I N 2.223 122.860 120.570 0.113 0.000 2.276 158 I HA 0.325 4.495 4.170 0.000 0.000 0.290 158 I C 1.541 177.674 176.117 0.027 0.000 1.109 158 I CA -0.755 60.566 61.300 0.036 0.000 1.229 158 I CB 0.653 38.522 38.000 -0.219 0.000 1.452 158 I HN 0.965 nan 8.210 nan 0.000 0.497 159 A N 4.183 127.046 122.820 0.071 0.000 1.930 159 A HA -0.090 4.230 4.320 0.000 0.000 0.217 159 A C 0.740 178.361 177.584 0.062 0.000 1.175 159 A CA 1.420 53.494 52.037 0.062 0.000 0.627 159 A CB -0.081 18.964 19.000 0.074 0.000 0.815 159 A HN 0.647 nan 8.150 nan 0.000 0.443 160 D N -3.306 117.148 120.400 0.090 0.000 2.609 160 D HA 0.539 5.179 4.640 0.000 0.000 0.239 160 D C -1.204 175.102 176.300 0.010 0.000 1.229 160 D CA 0.193 54.245 54.000 0.088 0.000 0.808 160 D CB 1.914 42.833 40.800 0.197 0.000 1.448 160 D HN 0.525 nan 8.370 nan 0.000 0.433 161 C N 0.111 119.293 119.300 -0.195 0.000 3.312 161 C HA 1.105 5.565 4.460 0.000 0.000 0.332 161 C C 0.063 174.636 174.990 -0.695 0.000 1.340 161 C CA -0.111 58.550 59.018 -0.595 0.000 1.265 161 C CB 1.137 28.774 27.740 -0.170 0.000 1.563 161 C HN 0.857 nan 8.230 nan 0.000 0.471 162 G N 0.092 108.338 108.800 -0.923 0.000 2.321 162 G HA2 0.508 4.468 3.960 0.000 0.000 0.296 162 G HA3 0.508 4.468 3.960 0.000 0.000 0.296 162 G C -2.419 172.418 174.900 -0.103 0.000 1.287 162 G CA -0.423 44.489 45.100 -0.314 0.000 0.846 162 G HN 1.093 nan 8.290 nan 0.000 0.508 163 Q N -0.489 119.371 119.800 0.100 0.000 2.282 163 Q HA 0.654 4.994 4.340 0.000 0.000 0.260 163 Q C 0.229 176.366 176.000 0.229 0.000 0.964 163 Q CA -0.721 55.171 55.803 0.150 0.000 0.880 163 Q CB 1.606 30.389 28.738 0.075 0.000 1.286 163 Q HN 0.455 nan 8.270 nan 0.000 0.445 164 L N 1.657 123.012 121.223 0.220 0.000 2.269 164 L HA 0.376 4.716 4.340 0.000 0.000 0.200 164 L C 0.830 177.750 176.870 0.084 0.000 1.069 164 L CA 0.452 55.382 54.840 0.149 0.000 0.804 164 L CB 0.325 42.457 42.059 0.121 0.000 0.987 164 L HN 0.683 nan 8.230 nan 0.000 0.468 165 E N 0.000 120.246 120.200 0.077 0.000 2.725 165 E HA 0.000 4.350 4.350 0.000 0.000 0.291 165 E CA 0.000 56.431 56.400 0.052 0.000 0.976 165 E CB 0.000 29.724 29.700 0.040 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440