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 3c7v_1_D DATA FIRST_RESID 1 DATA SEQUENCE AGVMTGAKFT QIQFGMTRQQ VLDIAGAENc ETGGSFGDSI HcRGHAAGDY DATA SEQUENCE AAYATFGFTS AAADAKVDSK SQEKLLAPSA PTLTLAKFNQ VTVGMTRAQV DATA SEQUENCE LATVGQGScT TWSEYYPAYP STAGVTLSLS cFDVDGYSST GFYRGSAHLW DATA SEQUENCE FTDGVLQGKR QWDLV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.579 177.584 -0.008 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 2 G N -1.458 107.337 108.800 -0.009 0.000 2.369 2 G HA2 0.560 4.520 3.960 -0.001 0.000 0.293 2 G HA3 0.560 4.520 3.960 -0.001 0.000 0.293 2 G C -0.377 174.513 174.900 -0.016 0.000 1.301 2 G CA 0.375 45.467 45.100 -0.012 0.000 0.913 2 G HN 1.779 nan 8.290 nan 0.000 0.540 3 V N -1.693 118.206 119.914 -0.025 0.000 3.295 3 V HA 0.839 4.959 4.120 -0.001 0.000 0.308 3 V C 1.195 177.262 176.094 -0.045 0.000 1.068 3 V CA -0.521 61.758 62.300 -0.035 0.000 1.062 3 V CB 1.279 33.077 31.823 -0.042 0.000 1.162 3 V HN 1.272 nan 8.190 nan 0.000 0.456 4 M N 3.156 122.727 119.600 -0.049 0.000 2.245 4 M HA 0.375 4.855 4.480 -0.001 0.000 0.335 4 M C 0.177 176.429 176.300 -0.080 0.000 1.155 4 M CA 1.240 56.520 55.300 -0.033 0.000 1.055 4 M CB -0.188 32.396 32.600 -0.027 0.000 1.670 4 M HN 1.332 nan 8.290 nan 0.000 0.447 5 T N 0.947 115.478 114.554 -0.039 0.000 2.838 5 T HA 0.701 5.050 4.350 -0.001 0.000 0.292 5 T C 0.770 175.464 174.700 -0.010 0.000 1.113 5 T CA -0.539 61.518 62.100 -0.072 0.000 1.008 5 T CB 1.161 69.999 68.868 -0.050 0.000 1.259 5 T HN 0.619 nan 8.240 nan 0.000 0.520 6 G N -0.204 108.577 108.800 -0.032 0.000 2.421 6 G HA2 0.164 4.124 3.960 -0.001 0.000 0.217 6 G HA3 0.164 4.124 3.960 -0.001 0.000 0.217 6 G C 1.620 176.577 174.900 0.095 0.000 1.143 6 G CA 0.775 45.892 45.100 0.029 0.000 0.784 6 G HN 1.128 nan 8.290 nan 0.000 0.541 7 A N 0.975 123.822 122.820 0.044 0.000 1.902 7 A HA 0.002 4.322 4.320 -0.001 0.000 0.217 7 A C 2.297 179.910 177.584 0.048 0.000 1.181 7 A CA 1.873 53.933 52.037 0.038 0.000 0.623 7 A CB -0.290 18.717 19.000 0.011 0.000 0.818 7 A HN 0.373 nan 8.150 nan 0.000 0.443 8 K N -1.751 118.685 120.400 0.060 0.000 2.103 8 K HA -0.027 4.292 4.320 -0.001 0.000 0.204 8 K C 1.773 178.428 176.600 0.091 0.000 1.052 8 K CA 1.273 57.591 56.287 0.052 0.000 0.945 8 K CB -0.296 32.236 32.500 0.053 0.000 0.722 8 K HN 0.468 nan 8.250 nan 0.000 0.443 9 F N 2.262 122.232 119.950 0.034 0.000 2.095 9 F HA -0.238 4.289 4.527 -0.000 0.000 0.298 9 F C 2.134 177.955 175.800 0.035 0.000 1.104 9 F CA 1.638 59.695 58.000 0.096 0.000 1.232 9 F CB -0.443 38.600 39.000 0.073 0.000 0.987 9 F HN -0.087 nan 8.300 nan 0.000 0.475 10 T N -0.253 114.356 114.554 0.092 0.000 2.821 10 T HA -0.241 4.108 4.350 -0.001 0.000 0.267 10 T C 1.892 176.541 174.700 -0.085 0.000 1.046 10 T CA 1.526 63.623 62.100 -0.005 0.000 1.139 10 T CB -0.342 68.567 68.868 0.069 0.000 0.871 10 T HN 0.410 nan 8.240 nan 0.000 0.454 11 Q N 0.092 119.851 119.800 -0.068 0.000 2.124 11 Q HA -0.007 4.333 4.340 -0.001 0.000 0.202 11 Q C 0.458 176.364 176.000 -0.155 0.000 0.977 11 Q CA 0.801 56.553 55.803 -0.086 0.000 0.850 11 Q CB -0.191 28.510 28.738 -0.062 0.000 0.901 11 Q HN 0.485 nan 8.270 nan 0.000 0.429 12 I N 2.425 122.846 120.570 -0.248 0.000 2.598 12 I HA -0.058 4.112 4.170 -0.001 0.000 0.284 12 I C 0.035 175.921 176.117 -0.386 0.000 1.140 12 I CA 0.086 61.160 61.300 -0.376 0.000 1.420 12 I CB 0.625 38.249 38.000 -0.627 0.000 1.387 12 I HN 0.262 nan 8.210 nan 0.000 0.553 13 Q N 5.624 125.241 119.800 -0.305 0.000 2.301 13 Q HA 0.465 4.804 4.340 -0.001 0.000 0.267 13 Q C -0.689 175.158 176.000 -0.255 0.000 1.035 13 Q CA -0.904 54.767 55.803 -0.221 0.000 0.856 13 Q CB 2.006 30.701 28.738 -0.072 0.000 1.337 13 Q HN 0.338 nan 8.270 nan 0.000 0.450 14 F N 0.154 120.021 119.950 -0.138 0.000 2.553 14 F HA 0.251 4.777 4.527 -0.001 0.000 0.356 14 F C 1.668 177.347 175.800 -0.202 0.000 1.142 14 F CA 1.881 59.747 58.000 -0.222 0.000 1.322 14 F CB 0.453 39.355 39.000 -0.164 0.000 1.126 14 F HN 0.838 nan 8.300 nan 0.000 0.599 15 G N 2.024 110.708 108.800 -0.194 0.000 2.195 15 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.246 15 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.246 15 G C 0.156 175.073 174.900 0.028 0.000 0.984 15 G CA -0.179 44.927 45.100 0.009 0.000 0.633 15 G HN 0.472 nan 8.290 nan 0.000 0.525 16 M N 1.741 121.316 119.600 -0.041 0.000 2.227 16 M HA 0.459 4.938 4.480 -0.001 0.000 0.316 16 M C 1.393 177.759 176.300 0.110 0.000 1.144 16 M CA 0.428 55.727 55.300 -0.003 0.000 1.121 16 M CB 0.709 33.262 32.600 -0.080 0.000 1.440 16 M HN 0.389 nan 8.290 nan 0.000 0.473 17 T N -1.540 113.084 114.554 0.117 0.000 2.847 17 T HA 0.352 4.702 4.350 -0.001 0.000 0.279 17 T C 0.929 175.738 174.700 0.181 0.000 0.984 17 T CA -0.751 61.444 62.100 0.158 0.000 0.988 17 T CB 1.013 69.912 68.868 0.051 0.000 1.040 17 T HN 0.631 nan 8.240 nan 0.000 0.528 18 R N -0.008 120.462 120.500 -0.051 0.000 2.091 18 R HA -0.150 4.190 4.340 -0.001 0.000 0.238 18 R C 2.572 178.829 176.300 -0.071 0.000 1.136 18 R CA 1.594 57.542 56.100 -0.252 0.000 0.959 18 R CB -0.446 29.514 30.300 -0.567 0.000 0.856 18 R HN 0.636 nan 8.270 nan 0.000 0.437 19 Q N 1.029 120.792 119.800 -0.062 0.000 2.124 19 Q HA -0.169 4.171 4.340 -0.001 0.000 0.202 19 Q C 1.834 177.817 176.000 -0.028 0.000 0.977 19 Q CA 1.700 57.480 55.803 -0.039 0.000 0.850 19 Q CB 0.037 28.754 28.738 -0.034 0.000 0.901 19 Q HN 0.397 nan 8.270 nan 0.000 0.429 20 Q N -1.154 118.634 119.800 -0.020 0.000 2.123 20 Q HA -0.080 4.259 4.340 -0.001 0.000 0.199 20 Q C 2.074 178.029 176.000 -0.074 0.000 0.966 20 Q CA 1.436 57.216 55.803 -0.038 0.000 0.845 20 Q CB 0.113 28.831 28.738 -0.034 0.000 0.907 20 Q HN 0.262 nan 8.270 nan 0.000 0.439 21 V N 1.346 121.215 119.914 -0.074 0.000 2.261 21 V HA -0.278 3.842 4.120 -0.001 0.000 0.246 21 V C 2.237 178.269 176.094 -0.103 0.000 1.047 21 V CA 1.626 63.823 62.300 -0.172 0.000 1.015 21 V CB -0.577 31.165 31.823 -0.136 0.000 0.642 21 V HN 0.350 nan 8.190 nan 0.000 0.446 22 L N -0.158 121.044 121.223 -0.034 0.000 2.079 22 L HA -0.213 4.127 4.340 -0.001 0.000 0.210 22 L C 2.392 179.248 176.870 -0.023 0.000 1.081 22 L CA 1.621 56.453 54.840 -0.013 0.000 0.752 22 L CB -0.850 41.204 42.059 -0.008 0.000 0.896 22 L HN 0.367 nan 8.230 nan 0.000 0.433 23 D N 0.235 120.614 120.400 -0.034 0.000 2.144 23 D HA -0.139 4.500 4.640 -0.001 0.000 0.199 23 D C 2.273 178.551 176.300 -0.036 0.000 0.984 23 D CA 1.357 55.338 54.000 -0.032 0.000 0.834 23 D CB 0.019 40.800 40.800 -0.032 0.000 0.955 23 D HN 0.372 nan 8.370 nan 0.000 0.465 24 I N 0.842 121.378 120.570 -0.056 0.000 2.277 24 I HA -0.129 4.041 4.170 -0.001 0.000 0.243 24 I C 2.438 178.532 176.117 -0.037 0.000 1.094 24 I CA 0.756 62.021 61.300 -0.058 0.000 1.393 24 I CB -0.106 37.836 38.000 -0.097 0.000 1.078 24 I HN -0.107 nan 8.210 nan 0.000 0.417 25 A N 0.508 123.308 122.820 -0.033 0.000 1.970 25 A HA 0.306 4.625 4.320 -0.001 0.000 0.216 25 A C 1.337 178.927 177.584 0.010 0.000 1.170 25 A CA 0.985 53.030 52.037 0.013 0.000 0.645 25 A CB -0.597 18.440 19.000 0.063 0.000 0.816 25 A HN 0.546 nan 8.150 nan 0.000 0.447 26 G N -2.033 106.767 108.800 0.000 0.000 3.439 26 G HA2 0.275 4.235 3.960 -0.001 0.000 0.686 26 G HA3 0.275 4.235 3.960 -0.001 0.000 0.686 26 G C 0.605 175.508 174.900 0.006 0.000 1.075 26 G CA 0.059 45.159 45.100 -0.000 0.000 0.926 26 G HN 1.291 nan 8.290 nan 0.000 0.485 27 A N 2.091 124.913 122.820 0.004 0.000 1.978 27 A HA -0.026 4.294 4.320 -0.001 0.000 0.220 27 A C 2.300 179.889 177.584 0.009 0.000 1.170 27 A CA 2.185 54.227 52.037 0.008 0.000 0.636 27 A CB -0.219 18.783 19.000 0.003 0.000 0.810 27 A HN 1.426 nan 8.150 nan 0.000 0.448 28 E N 0.631 120.834 120.200 0.005 0.000 2.204 28 E HA -0.209 4.141 4.350 -0.001 0.000 0.195 28 E C 0.735 177.337 176.600 0.003 0.000 0.990 28 E CA 1.407 57.810 56.400 0.005 0.000 0.821 28 E CB -0.687 29.014 29.700 0.002 0.000 0.750 28 E HN 0.622 nan 8.360 nan 0.000 0.477 29 N N 0.149 118.849 118.700 -0.000 0.000 2.422 29 N HA 0.039 4.779 4.740 -0.001 0.000 0.181 29 N C 0.100 175.599 175.510 -0.019 0.000 1.080 29 N CA 0.400 53.443 53.050 -0.012 0.000 0.893 29 N CB 0.121 38.600 38.487 -0.014 0.000 0.973 29 N HN 0.180 nan 8.380 nan 0.000 0.456 30 c N 0.921 119.523 118.600 0.003 0.000 2.486 30 c HA 0.635 5.205 4.570 -0.001 0.000 0.348 30 c C 0.379 174.479 174.090 0.017 0.000 1.203 30 c CA -0.968 55.366 56.329 0.008 0.000 1.911 30 c CB 1.723 44.265 42.510 0.053 0.000 2.340 30 c HN 0.421 nan 8.230 nan 0.000 0.511 31 E N -0.225 119.985 120.200 0.016 0.000 2.433 31 E HA 0.740 5.089 4.350 -0.001 0.000 0.278 31 E C -1.374 175.256 176.600 0.051 0.000 0.976 31 E CA -0.388 56.033 56.400 0.034 0.000 0.793 31 E CB 2.088 31.815 29.700 0.044 0.000 1.311 31 E HN 0.562 nan 8.360 nan 0.000 0.460 32 T N -0.473 114.131 114.554 0.084 0.000 2.816 32 T HA 0.671 5.021 4.350 -0.001 0.000 0.299 32 T C -0.225 174.558 174.700 0.138 0.000 1.230 32 T CA 0.602 62.776 62.100 0.123 0.000 1.007 32 T CB 1.185 70.104 68.868 0.086 0.000 1.289 32 T HN 1.423 nan 8.240 nan 0.000 0.508 33 G N 0.265 109.156 108.800 0.153 0.000 2.760 33 G HA2 0.366 4.326 3.960 -0.001 0.000 0.246 33 G HA3 0.366 4.326 3.960 -0.001 0.000 0.246 33 G C 0.842 175.819 174.900 0.128 0.000 1.359 33 G CA 0.374 45.542 45.100 0.113 0.000 0.861 33 G HN 2.308 nan 8.290 nan 0.000 0.541 34 G N -0.955 107.882 108.800 0.063 0.000 2.596 34 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.304 34 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.304 34 G C 1.647 176.521 174.900 -0.043 0.000 1.189 34 G CA 1.662 46.776 45.100 0.023 0.000 0.986 34 G HN 2.184 nan 8.290 nan 0.000 0.548 35 S N 0.467 116.089 115.700 -0.130 0.000 2.515 35 S HA 0.185 4.654 4.470 -0.001 0.000 0.231 35 S C 1.351 175.585 174.600 -0.610 0.000 0.987 35 S CA 1.582 59.546 58.200 -0.393 0.000 0.936 35 S CB -0.211 62.642 63.200 -0.578 0.000 0.766 35 S HN 0.408 nan 8.310 nan 0.000 0.528 36 F N 1.274 121.187 119.950 -0.062 0.000 2.647 36 F HA 0.347 4.873 4.527 -0.001 0.000 0.300 36 F C 1.722 177.530 175.800 0.013 0.000 1.106 36 F CA -0.208 57.772 58.000 -0.034 0.000 1.313 36 F CB -0.452 38.543 39.000 -0.009 0.000 1.007 36 F HN 0.222 nan 8.300 nan 0.000 0.536 37 G N 2.000 110.845 108.800 0.076 0.000 2.661 37 G HA2 -0.458 3.502 3.960 -0.001 0.000 0.327 37 G HA3 -0.458 3.502 3.960 -0.001 0.000 0.327 37 G C 0.673 175.645 174.900 0.120 0.000 1.320 37 G CA 1.048 46.193 45.100 0.075 0.000 0.997 37 G HN 0.460 nan 8.290 nan 0.000 0.543 38 D N 0.247 120.722 120.400 0.125 0.000 2.342 38 D HA 0.391 5.030 4.640 -0.001 0.000 0.221 38 D C 1.123 177.550 176.300 0.211 0.000 1.101 38 D CA 0.639 54.715 54.000 0.126 0.000 0.837 38 D CB 0.089 40.945 40.800 0.093 0.000 0.938 38 D HN 0.407 nan 8.370 nan 0.000 0.508 39 S N 0.138 116.005 115.700 0.278 0.000 2.632 39 S HA 0.357 4.826 4.470 -0.001 0.000 0.267 39 S C 0.238 175.058 174.600 0.367 0.000 1.276 39 S CA -0.600 57.836 58.200 0.394 0.000 0.998 39 S CB 0.870 64.265 63.200 0.325 0.000 0.953 39 S HN 0.130 nan 8.310 nan 0.000 0.547 40 I N 2.253 123.102 120.570 0.465 0.000 2.339 40 I HA 0.236 4.406 4.170 -0.001 0.000 0.290 40 I C -0.230 176.036 176.117 0.248 0.000 0.994 40 I CA -0.265 61.246 61.300 0.353 0.000 1.191 40 I CB 0.798 39.081 38.000 0.472 0.000 1.343 40 I HN 0.672 nan 8.210 nan 0.000 0.458 41 H N 5.733 124.735 119.070 -0.113 0.000 2.541 41 H HA 0.501 5.056 4.556 -0.001 0.000 0.316 41 H C -1.111 174.124 175.328 -0.155 0.000 1.043 41 H CA -0.179 55.662 56.048 -0.345 0.000 1.232 41 H CB 1.032 30.031 29.762 -1.272 0.000 1.406 41 H HN 0.596 nan 8.280 nan 0.000 0.469 42 c N 6.148 124.523 118.600 -0.376 0.000 2.379 42 c HA 0.528 5.098 4.570 -0.001 0.000 0.323 42 c C -0.033 173.871 174.090 -0.310 0.000 1.262 42 c CA -0.972 55.229 56.329 -0.214 0.000 1.581 42 c CB 0.588 43.133 42.510 0.059 0.000 2.221 42 c HN 0.862 nan 8.230 nan 0.000 0.497 43 R N 1.347 121.706 120.500 -0.235 0.000 2.404 43 R HA 0.632 4.971 4.340 -0.001 0.000 0.291 43 R C 0.704 176.925 176.300 -0.132 0.000 1.025 43 R CA -0.093 55.887 56.100 -0.201 0.000 0.991 43 R CB 1.060 31.260 30.300 -0.167 0.000 1.053 43 R HN 0.915 nan 8.270 nan 0.000 0.479 44 G N 0.420 109.136 108.800 -0.139 0.000 2.940 44 G HA2 0.160 4.119 3.960 -0.001 0.000 0.164 44 G HA3 0.160 4.119 3.960 -0.001 0.000 0.164 44 G C -0.558 174.305 174.900 -0.062 0.000 1.326 44 G CA -0.680 44.335 45.100 -0.142 0.000 1.020 44 G HN 0.794 nan 8.290 nan 0.000 0.586 45 H N -1.073 117.932 119.070 -0.108 0.000 2.671 45 H HA 0.586 5.142 4.556 -0.001 0.000 0.372 45 H C 0.443 175.688 175.328 -0.137 0.000 1.227 45 H CA -0.547 55.440 56.048 -0.103 0.000 1.426 45 H CB 0.740 30.454 29.762 -0.080 0.000 1.480 45 H HN 0.501 nan 8.280 nan 0.000 0.611 46 A N 1.155 123.960 122.820 -0.024 0.000 2.511 46 A HA 0.472 4.791 4.320 -0.001 0.000 0.242 46 A C 0.010 177.468 177.584 -0.209 0.000 1.069 46 A CA 0.215 52.183 52.037 -0.116 0.000 0.763 46 A CB -0.502 18.442 19.000 -0.093 0.000 1.001 46 A HN 0.965 nan 8.150 nan 0.000 0.498 47 A N 2.404 125.115 122.820 -0.182 0.000 2.437 47 A HA 0.733 5.053 4.320 -0.001 0.000 0.293 47 A C 0.745 178.200 177.584 -0.214 0.000 1.038 47 A CA 0.384 52.281 52.037 -0.234 0.000 0.708 47 A CB 0.462 19.328 19.000 -0.222 0.000 1.251 47 A HN 2.858 nan 8.150 nan 0.000 0.409 48 G N 1.970 110.627 108.800 -0.238 0.000 2.614 48 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.303 48 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.303 48 G C 0.666 175.551 174.900 -0.023 0.000 1.270 48 G CA 1.249 46.227 45.100 -0.202 0.000 0.988 48 G HN 1.144 nan 8.290 nan 0.000 0.551 49 D N -1.631 118.792 120.400 0.039 0.000 2.349 49 D HA 0.228 4.868 4.640 -0.001 0.000 0.224 49 D C 1.035 177.425 176.300 0.151 0.000 1.029 49 D CA 1.374 55.432 54.000 0.097 0.000 0.879 49 D CB 0.091 40.961 40.800 0.117 0.000 0.906 49 D HN 0.399 nan 8.370 nan 0.000 0.528 50 Y N 0.114 120.386 120.300 -0.047 0.000 2.340 50 Y HA 0.672 5.222 4.550 -0.001 0.000 0.094 50 Y C -1.093 174.806 175.900 -0.003 0.000 1.091 50 Y CA 0.116 58.207 58.100 -0.016 0.000 1.743 50 Y CB 0.320 38.775 38.460 -0.009 0.000 1.093 50 Y HN -0.169 nan 8.280 nan 0.000 0.228 51 A N -0.014 122.492 122.820 -0.523 0.000 2.586 51 A HA 0.704 5.024 4.320 -0.001 0.000 0.291 51 A C -1.488 175.963 177.584 -0.222 0.000 1.062 51 A CA -0.459 51.314 52.037 -0.439 0.000 0.666 51 A CB -0.046 18.604 19.000 -0.582 0.000 1.281 51 A HN 1.070 nan 8.150 nan 0.000 0.421 52 A N -0.029 122.760 122.820 -0.053 0.000 2.425 52 A HA 0.698 5.018 4.320 -0.001 0.000 0.242 52 A C -0.222 177.338 177.584 -0.041 0.000 1.077 52 A CA 0.992 53.004 52.037 -0.043 0.000 0.781 52 A CB -0.187 18.781 19.000 -0.052 0.000 1.020 52 A HN 2.143 nan 8.150 nan 0.000 0.494 53 Y N -2.904 117.290 120.300 -0.178 0.000 2.750 53 Y HA 0.699 5.249 4.550 -0.001 0.000 0.335 53 Y C -0.596 175.180 175.900 -0.207 0.000 1.252 53 Y CA -0.848 57.117 58.100 -0.225 0.000 1.064 53 Y CB 0.683 39.036 38.460 -0.178 0.000 1.321 53 Y HN 1.162 nan 8.280 nan 0.000 0.451 54 A N 0.743 123.503 122.820 -0.101 0.000 2.449 54 A HA 0.832 5.151 4.320 -0.001 0.000 0.302 54 A C -1.346 176.099 177.584 -0.232 0.000 1.048 54 A CA -0.767 51.130 52.037 -0.234 0.000 0.708 54 A CB 1.718 20.646 19.000 -0.120 0.000 1.274 54 A HN 0.778 nan 8.150 nan 0.000 0.410 55 T N 1.822 116.190 114.554 -0.310 0.000 2.841 55 T HA 0.609 4.959 4.350 -0.001 0.000 0.285 55 T C -1.334 173.061 174.700 -0.509 0.000 0.991 55 T CA 0.059 62.049 62.100 -0.183 0.000 0.966 55 T CB 0.276 69.299 68.868 0.258 0.000 0.962 55 T HN 0.339 nan 8.240 nan 0.000 0.438 56 F N 1.688 121.722 119.950 0.139 0.000 2.426 56 F HA 0.624 5.150 4.527 -0.001 0.000 0.348 56 F C 0.960 176.700 175.800 -0.100 0.000 1.124 56 F CA -0.945 57.020 58.000 -0.057 0.000 1.008 56 F CB 1.385 40.287 39.000 -0.163 0.000 1.139 56 F HN 0.656 nan 8.300 nan 0.000 0.452 57 G N 2.240 111.019 108.800 -0.034 0.000 2.425 57 G HA2 0.608 4.567 3.960 -0.001 0.000 0.302 57 G HA3 0.608 4.567 3.960 -0.001 0.000 0.302 57 G C -1.443 173.288 174.900 -0.282 0.000 1.159 57 G CA -0.269 44.829 45.100 -0.003 0.000 0.865 57 G HN 0.377 nan 8.290 nan 0.000 0.515 58 F N -0.982 119.050 119.950 0.137 0.000 2.593 58 F HA 0.348 4.875 4.527 -0.001 0.000 0.320 58 F C 1.869 177.752 175.800 0.137 0.000 1.060 58 F CA -0.443 57.626 58.000 0.116 0.000 0.940 58 F CB 1.986 41.038 39.000 0.088 0.000 1.268 58 F HN 0.567 nan 8.300 nan 0.000 0.475 59 T N -2.428 112.315 114.554 0.315 0.000 2.849 59 T HA 0.016 4.366 4.350 -0.001 0.000 0.270 59 T C 0.512 175.344 174.700 0.220 0.000 1.066 59 T CA 1.315 63.570 62.100 0.258 0.000 1.130 59 T CB -0.459 68.555 68.868 0.244 0.000 0.864 59 T HN 0.640 nan 8.240 nan 0.000 0.481 60 S N -0.982 114.849 115.700 0.217 0.000 2.655 60 S HA 0.705 5.175 4.470 -0.001 0.000 0.266 60 S C 0.726 175.401 174.600 0.125 0.000 1.149 60 S CA -0.514 57.778 58.200 0.153 0.000 0.818 60 S CB 1.009 64.278 63.200 0.115 0.000 1.130 60 S HN 0.329 nan 8.310 nan 0.000 0.476 61 A N -0.006 122.863 122.820 0.082 0.000 2.206 61 A HA 0.643 4.962 4.320 -0.001 0.000 0.211 61 A C 1.236 178.826 177.584 0.010 0.000 1.158 61 A CA 0.691 52.754 52.037 0.043 0.000 0.761 61 A CB -1.347 17.677 19.000 0.039 0.000 0.801 61 A HN 1.566 nan 8.150 nan 0.000 0.473 62 A N -0.918 121.916 122.820 0.023 0.000 2.466 62 A HA 0.496 4.815 4.320 -0.001 0.000 0.238 62 A C 1.578 179.143 177.584 -0.032 0.000 1.074 62 A CA 0.301 52.341 52.037 0.006 0.000 0.774 62 A CB 0.071 19.088 19.000 0.028 0.000 1.015 62 A HN 1.127 nan 8.150 nan 0.000 0.498 63 A N 0.867 123.664 122.820 -0.038 0.000 2.015 63 A HA -0.072 4.247 4.320 -0.001 0.000 0.219 63 A C 1.322 178.869 177.584 -0.061 0.000 1.163 63 A CA 1.691 53.687 52.037 -0.069 0.000 0.646 63 A CB -0.370 18.602 19.000 -0.046 0.000 0.806 63 A HN 0.870 nan 8.150 nan 0.000 0.448 64 D N -0.093 120.297 120.400 -0.016 0.000 2.325 64 D HA 0.362 5.001 4.640 -0.001 0.000 0.225 64 D C 0.640 176.972 176.300 0.054 0.000 1.096 64 D CA 0.450 54.459 54.000 0.014 0.000 0.844 64 D CB -0.561 40.254 40.800 0.025 0.000 0.925 64 D HN 0.336 nan 8.370 nan 0.000 0.513 65 A N 0.682 123.531 122.820 0.050 0.000 2.448 65 A HA 0.308 4.627 4.320 -0.001 0.000 0.239 65 A C 0.267 178.024 177.584 0.288 0.000 1.080 65 A CA 0.024 52.154 52.037 0.154 0.000 0.779 65 A CB 0.367 19.461 19.000 0.156 0.000 1.026 65 A HN 0.179 nan 8.150 nan 0.000 0.499 66 K N 0.256 120.862 120.400 0.343 0.000 2.328 66 K HA 0.501 4.821 4.320 -0.001 0.000 0.246 66 K C -1.153 175.495 176.600 0.079 0.000 0.955 66 K CA -0.901 55.549 56.287 0.272 0.000 0.817 66 K CB 2.173 34.776 32.500 0.172 0.000 1.208 66 K HN 0.364 nan 8.250 nan 0.000 0.432 67 V N 3.387 123.179 119.914 -0.204 0.000 2.434 67 V HA -0.074 4.045 4.120 -0.001 0.000 0.281 67 V C 0.390 176.258 176.094 -0.377 0.000 1.005 67 V CA 0.708 62.686 62.300 -0.537 0.000 1.089 67 V CB -0.169 31.334 31.823 -0.533 0.000 0.978 67 V HN 0.909 nan 8.190 nan 0.000 0.474 68 D N 2.049 122.351 120.400 -0.162 0.000 2.469 68 D HA 0.150 4.790 4.640 -0.001 0.000 0.213 68 D C 0.419 177.042 176.300 0.539 0.000 1.135 68 D CA 0.041 54.096 54.000 0.092 0.000 0.834 68 D CB 0.755 41.680 40.800 0.208 0.000 1.009 68 D HN 0.443 nan 8.370 nan 0.000 0.507 69 S N -0.663 115.267 115.700 0.384 0.000 2.562 69 S HA 0.498 4.968 4.470 -0.001 0.000 0.274 69 S C -1.767 172.937 174.600 0.173 0.000 1.160 69 S CA -0.840 57.620 58.200 0.433 0.000 0.933 69 S CB 0.959 64.299 63.200 0.233 0.000 1.100 69 S HN 0.063 nan 8.310 nan 0.000 0.468 70 K N 2.644 123.176 120.400 0.220 0.000 2.463 70 K HA 0.671 4.991 4.320 -0.001 0.000 0.255 70 K C -1.231 175.554 176.600 0.308 0.000 0.942 70 K CA -0.708 55.646 56.287 0.113 0.000 0.814 70 K CB 2.048 34.412 32.500 -0.227 0.000 1.122 70 K HN 0.527 nan 8.250 nan 0.000 0.425 71 S N 2.076 117.933 115.700 0.263 0.000 2.549 71 S HA 0.479 4.948 4.470 -0.001 0.000 0.280 71 S C -1.425 173.192 174.600 0.028 0.000 1.109 71 S CA -0.927 57.414 58.200 0.235 0.000 0.905 71 S CB 1.967 65.271 63.200 0.174 0.000 1.081 71 S HN 0.641 nan 8.310 nan 0.000 0.477 72 Q N 0.335 120.054 119.800 -0.135 0.000 2.522 72 Q HA 0.689 5.029 4.340 -0.001 0.000 0.285 72 Q C -1.920 173.777 176.000 -0.505 0.000 0.982 72 Q CA -0.791 54.653 55.803 -0.599 0.000 0.805 72 Q CB 1.272 29.272 28.738 -1.231 0.000 1.457 72 Q HN 0.512 nan 8.270 nan 0.000 0.394 73 E N 0.730 120.473 120.200 -0.762 0.000 2.278 73 E HA 0.375 4.725 4.350 -0.001 0.000 0.272 73 E C -1.162 175.224 176.600 -0.357 0.000 0.890 73 E CA -0.874 55.214 56.400 -0.520 0.000 0.770 73 E CB 1.584 30.995 29.700 -0.482 0.000 1.212 73 E HN 0.740 nan 8.360 nan 0.000 0.415 74 K N 1.312 121.642 120.400 -0.117 0.000 3.281 74 K HA -0.212 4.107 4.320 -0.001 0.000 0.295 74 K C 0.680 177.261 176.600 -0.031 0.000 1.233 74 K CA 0.460 56.756 56.287 0.015 0.000 0.866 74 K CB -1.067 31.397 32.500 -0.060 0.000 1.265 74 K HN 0.565 nan 8.250 nan 0.000 0.482 75 L N -0.184 120.938 121.223 -0.167 0.000 2.470 75 L HA 0.213 4.553 4.340 -0.001 0.000 0.219 75 L C 0.584 177.364 176.870 -0.151 0.000 1.071 75 L CA 0.295 55.005 54.840 -0.216 0.000 0.850 75 L CB 0.300 42.154 42.059 -0.343 0.000 1.040 75 L HN 0.101 nan 8.230 nan 0.000 0.475 76 L N 0.213 121.334 121.223 -0.169 0.000 2.356 76 L HA 0.600 4.940 4.340 -0.001 0.000 0.277 76 L C -0.232 176.376 176.870 -0.436 0.000 0.996 76 L CA -0.445 54.275 54.840 -0.200 0.000 0.822 76 L CB 1.859 43.825 42.059 -0.156 0.000 1.256 76 L HN -0.102 nan 8.230 nan 0.000 0.413 77 A N 5.013 127.521 122.820 -0.519 0.000 2.303 77 A HA 0.848 5.168 4.320 -0.001 0.000 0.317 77 A C -2.376 174.860 177.584 -0.581 0.000 1.149 77 A CA -1.407 50.029 52.037 -1.002 0.000 0.822 77 A CB 0.377 19.030 19.000 -0.579 0.000 1.131 77 A HN 0.465 nan 8.150 nan 0.000 0.493 78 P HA 0.187 nan 4.420 nan 0.000 0.275 78 P C 0.485 177.701 177.300 -0.139 0.000 1.228 78 P CA -0.127 62.839 63.100 -0.223 0.000 0.786 78 P CB 1.269 32.909 31.700 -0.101 0.000 0.927 79 S N 1.325 116.989 115.700 -0.061 0.000 2.355 79 S HA 0.049 4.519 4.470 -0.001 0.000 0.222 79 S C 1.092 175.681 174.600 -0.018 0.000 1.031 79 S CA 1.360 59.539 58.200 -0.035 0.000 0.993 79 S CB -0.272 62.922 63.200 -0.010 0.000 0.859 79 S HN 0.784 nan 8.310 nan 0.000 0.453 80 A N 1.719 124.540 122.820 0.001 0.000 3.158 80 A HA 0.452 4.772 4.320 -0.001 0.000 0.302 80 A C -3.089 174.518 177.584 0.037 0.000 1.162 80 A CA -1.147 50.899 52.037 0.016 0.000 0.824 80 A CB 0.590 19.601 19.000 0.018 0.000 1.322 80 A HN 0.128 nan 8.150 nan 0.000 0.510 81 P HA 0.201 nan 4.420 nan 0.000 0.271 81 P C 0.404 177.753 177.300 0.082 0.000 1.233 81 P CA 0.507 63.660 63.100 0.089 0.000 0.764 81 P CB 0.976 32.743 31.700 0.113 0.000 0.825 82 T N 0.166 114.770 114.554 0.084 0.000 3.399 82 T HA 0.174 4.524 4.350 -0.001 0.000 0.305 82 T C 0.211 174.958 174.700 0.079 0.000 0.983 82 T CA -0.424 61.719 62.100 0.072 0.000 0.967 82 T CB -0.507 68.394 68.868 0.055 0.000 1.186 82 T HN 0.137 nan 8.240 nan 0.000 0.504 83 L N 3.720 125.001 121.223 0.097 0.000 2.426 83 L HA 0.676 5.016 4.340 -0.001 0.000 0.271 83 L C 0.194 177.120 176.870 0.093 0.000 1.169 83 L CA 0.899 55.800 54.840 0.101 0.000 0.836 83 L CB 0.910 43.036 42.059 0.112 0.000 1.112 83 L HN 0.569 nan 8.230 nan 0.000 0.465 84 T N 1.483 116.094 114.554 0.096 0.000 2.812 84 T HA 0.331 4.681 4.350 -0.001 0.000 0.294 84 T C 0.507 175.270 174.700 0.105 0.000 1.159 84 T CA -0.372 61.777 62.100 0.082 0.000 1.008 84 T CB 0.694 69.603 68.868 0.067 0.000 1.289 84 T HN 0.601 nan 8.240 nan 0.000 0.514 85 L N 1.681 122.952 121.223 0.081 0.000 2.056 85 L HA 0.241 4.581 4.340 -0.001 0.000 0.207 85 L C 2.811 179.767 176.870 0.143 0.000 1.078 85 L CA 2.568 57.469 54.840 0.101 0.000 0.749 85 L CB -1.474 40.613 42.059 0.046 0.000 0.901 85 L HN 0.947 nan 8.230 nan 0.000 0.433 86 A N -0.123 122.751 122.820 0.090 0.000 1.873 86 A HA -0.303 4.017 4.320 -0.001 0.000 0.218 86 A C 2.328 179.954 177.584 0.070 0.000 1.193 86 A CA 2.425 54.503 52.037 0.069 0.000 0.629 86 A CB -0.639 18.389 19.000 0.046 0.000 0.826 86 A HN 0.551 nan 8.150 nan 0.000 0.447 87 K N -1.730 118.718 120.400 0.080 0.000 2.057 87 K HA -0.134 4.186 4.320 -0.001 0.000 0.207 87 K C 1.838 178.476 176.600 0.064 0.000 1.049 87 K CA 1.578 57.903 56.287 0.062 0.000 0.931 87 K CB -0.388 32.155 32.500 0.072 0.000 0.714 87 K HN 0.521 nan 8.250 nan 0.000 0.440 88 F N 2.882 122.823 119.950 -0.015 0.000 2.161 88 F HA -0.183 4.344 4.527 -0.001 0.000 0.300 88 F C 1.648 177.417 175.800 -0.052 0.000 1.089 88 F CA 1.395 59.375 58.000 -0.034 0.000 1.282 88 F CB -0.121 38.860 39.000 -0.033 0.000 1.010 88 F HN 0.029 nan 8.300 nan 0.000 0.485 89 N N 0.359 119.077 118.700 0.031 0.000 2.459 89 N HA -0.127 4.612 4.740 -0.001 0.000 0.181 89 N C 1.622 177.046 175.510 -0.144 0.000 1.046 89 N CA 0.952 53.962 53.050 -0.067 0.000 0.904 89 N CB -0.289 38.224 38.487 0.044 0.000 0.964 89 N HN 0.566 nan 8.380 nan 0.000 0.444 90 Q N 0.183 119.913 119.800 -0.118 0.000 2.245 90 Q HA 0.066 4.406 4.340 -0.001 0.000 0.201 90 Q C 0.192 176.091 176.000 -0.169 0.000 0.955 90 Q CA 0.230 55.968 55.803 -0.109 0.000 0.870 90 Q CB 0.376 29.078 28.738 -0.060 0.000 0.945 90 Q HN 0.048 nan 8.270 nan 0.000 0.461 91 V N 2.453 122.210 119.914 -0.262 0.000 2.599 91 V HA 0.004 4.123 4.120 -0.001 0.000 0.300 91 V C 0.449 176.349 176.094 -0.324 0.000 1.034 91 V CA 0.501 62.618 62.300 -0.305 0.000 1.115 91 V CB 0.510 32.074 31.823 -0.431 0.000 0.934 91 V HN 0.310 nan 8.190 nan 0.000 0.485 92 T N 1.778 116.183 114.554 -0.248 0.000 2.876 92 T HA 0.597 4.947 4.350 -0.001 0.000 0.289 92 T C -0.617 173.941 174.700 -0.237 0.000 1.014 92 T CA -0.818 61.145 62.100 -0.228 0.000 0.986 92 T CB 1.565 70.341 68.868 -0.154 0.000 1.021 92 T HN 0.270 nan 8.240 nan 0.000 0.458 93 V N 3.110 122.875 119.914 -0.248 0.000 2.557 93 V HA 0.416 4.536 4.120 -0.001 0.000 0.301 93 V C 1.766 177.762 176.094 -0.163 0.000 1.026 93 V CA 1.784 63.937 62.300 -0.245 0.000 1.137 93 V CB 0.001 31.695 31.823 -0.214 0.000 0.917 93 V HN 1.524 nan 8.190 nan 0.000 0.484 94 G N 3.993 112.705 108.800 -0.147 0.000 2.238 94 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.217 94 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.217 94 G C 0.197 175.067 174.900 -0.051 0.000 0.996 94 G CA -0.022 45.029 45.100 -0.081 0.000 0.632 94 G HN 0.519 nan 8.290 nan 0.000 0.503 95 M N 2.432 121.991 119.600 -0.068 0.000 2.245 95 M HA 0.387 4.867 4.480 -0.001 0.000 0.330 95 M C 1.579 177.919 176.300 0.066 0.000 1.098 95 M CA 0.895 56.185 55.300 -0.017 0.000 1.172 95 M CB 0.562 33.141 32.600 -0.035 0.000 1.467 95 M HN 0.483 nan 8.290 nan 0.000 0.454 96 T N -1.181 113.422 114.554 0.081 0.000 2.816 96 T HA 0.234 4.583 4.350 -0.001 0.000 0.282 96 T C 0.990 175.798 174.700 0.181 0.000 0.993 96 T CA -0.721 61.449 62.100 0.116 0.000 0.994 96 T CB 1.031 69.929 68.868 0.049 0.000 1.025 96 T HN 0.803 nan 8.240 nan 0.000 0.529 97 R N 0.357 120.907 120.500 0.083 0.000 2.091 97 R HA -0.120 4.220 4.340 -0.001 0.000 0.238 97 R C 2.479 178.782 176.300 0.004 0.000 1.136 97 R CA 1.616 57.663 56.100 -0.089 0.000 0.959 97 R CB -1.102 28.984 30.300 -0.356 0.000 0.856 97 R HN 0.824 nan 8.270 nan 0.000 0.437 98 A N 0.792 123.613 122.820 0.001 0.000 1.908 98 A HA -0.227 4.093 4.320 -0.001 0.000 0.218 98 A C 2.084 179.685 177.584 0.029 0.000 1.181 98 A CA 1.619 53.662 52.037 0.010 0.000 0.627 98 A CB -0.475 18.527 19.000 0.004 0.000 0.818 98 A HN 0.544 nan 8.150 nan 0.000 0.445 99 Q N -0.619 119.205 119.800 0.040 0.000 2.079 99 Q HA -0.084 4.255 4.340 -0.001 0.000 0.200 99 Q C 2.159 178.183 176.000 0.040 0.000 0.974 99 Q CA 1.525 57.347 55.803 0.031 0.000 0.840 99 Q CB -0.319 28.432 28.738 0.021 0.000 0.898 99 Q HN 0.503 nan 8.270 nan 0.000 0.430 100 V N 1.231 121.196 119.914 0.085 0.000 2.295 100 V HA -0.271 3.849 4.120 -0.001 0.000 0.246 100 V C 2.199 178.343 176.094 0.083 0.000 1.049 100 V CA 1.613 63.970 62.300 0.094 0.000 1.024 100 V CB -0.576 31.389 31.823 0.237 0.000 0.648 100 V HN 0.362 nan 8.190 nan 0.000 0.447 101 L N 0.178 121.453 121.223 0.087 0.000 2.083 101 L HA -0.149 4.191 4.340 -0.001 0.000 0.209 101 L C 2.652 179.550 176.870 0.046 0.000 1.083 101 L CA 1.489 56.369 54.840 0.066 0.000 0.752 101 L CB -0.759 41.328 42.059 0.047 0.000 0.899 101 L HN 0.383 nan 8.230 nan 0.000 0.433 102 A N -0.784 122.057 122.820 0.035 0.000 2.067 102 A HA -0.131 4.189 4.320 -0.001 0.000 0.219 102 A C 2.262 179.859 177.584 0.022 0.000 1.158 102 A CA 1.932 53.984 52.037 0.025 0.000 0.661 102 A CB -0.538 18.472 19.000 0.017 0.000 0.801 102 A HN 0.390 nan 8.150 nan 0.000 0.452 103 T N -0.858 113.709 114.554 0.022 0.000 2.976 103 T HA 0.017 4.367 4.350 -0.001 0.000 0.257 103 T C 1.747 176.465 174.700 0.029 0.000 1.051 103 T CA 1.464 63.572 62.100 0.013 0.000 1.141 103 T CB -0.114 68.747 68.868 -0.012 0.000 0.881 103 T HN 0.583 nan 8.240 nan 0.000 0.461 104 V N -1.328 118.613 119.914 0.046 0.000 3.650 104 V HA 0.651 4.771 4.120 -0.001 0.000 0.271 104 V C 0.827 176.962 176.094 0.068 0.000 1.281 104 V CA 0.225 62.566 62.300 0.067 0.000 1.120 104 V CB -0.767 31.110 31.823 0.091 0.000 0.856 104 V HN 0.537 nan 8.190 nan 0.000 0.443 105 G N 0.547 109.381 108.800 0.056 0.000 3.069 105 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.686 105 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.686 105 G C -0.323 174.609 174.900 0.054 0.000 1.161 105 G CA 0.072 45.204 45.100 0.053 0.000 0.804 105 G HN 0.244 nan 8.290 nan 0.000 0.608 106 Q N 0.714 120.539 119.800 0.042 0.000 2.226 106 Q HA 0.071 4.411 4.340 -0.001 0.000 0.204 106 Q C 2.421 178.446 176.000 0.041 0.000 0.975 106 Q CA 2.898 58.724 55.803 0.038 0.000 0.866 106 Q CB -0.136 28.619 28.738 0.028 0.000 0.915 106 Q HN 1.259 nan 8.270 nan 0.000 0.440 107 G N -1.999 106.826 108.800 0.042 0.000 3.453 107 G HA2 0.101 4.061 3.960 -0.001 0.000 0.263 107 G HA3 0.101 4.061 3.960 -0.001 0.000 0.263 107 G C 0.705 175.639 174.900 0.056 0.000 1.060 107 G CA 0.097 45.220 45.100 0.038 0.000 0.793 107 G HN 0.190 nan 8.290 nan 0.000 0.532 108 S N -0.257 115.492 115.700 0.081 0.000 2.527 108 S HA 0.103 4.573 4.470 -0.001 0.000 0.222 108 S C 0.765 175.466 174.600 0.168 0.000 0.985 108 S CA -0.076 58.197 58.200 0.122 0.000 0.921 108 S CB 0.021 63.289 63.200 0.113 0.000 0.772 108 S HN 0.442 nan 8.310 nan 0.000 0.529 109 c N 1.477 120.157 118.600 0.132 0.000 2.719 109 c HA 0.867 5.437 4.570 -0.001 0.000 0.327 109 c C 0.498 174.669 174.090 0.134 0.000 1.238 109 c CA -1.006 55.411 56.329 0.146 0.000 1.727 109 c CB 1.480 44.069 42.510 0.132 0.000 2.256 109 c HN 0.475 nan 8.230 nan 0.000 0.489 110 T N -1.937 112.714 114.554 0.163 0.000 2.883 110 T HA 0.584 4.934 4.350 -0.001 0.000 0.296 110 T C -0.752 174.053 174.700 0.175 0.000 1.117 110 T CA -0.340 61.833 62.100 0.122 0.000 1.006 110 T CB 1.263 70.166 68.868 0.058 0.000 1.191 110 T HN 0.563 nan 8.240 nan 0.000 0.508 111 T N 2.508 117.173 114.554 0.185 0.000 2.749 111 T HA 0.173 4.523 4.350 -0.001 0.000 0.295 111 T C -0.008 174.877 174.700 0.308 0.000 0.936 111 T CA -0.514 61.744 62.100 0.264 0.000 1.060 111 T CB 0.571 69.614 68.868 0.291 0.000 0.904 111 T HN 0.677 nan 8.240 nan 0.000 0.500 112 W N 3.836 125.211 121.300 0.124 0.000 2.480 112 W HA 0.275 4.934 4.660 -0.001 0.000 0.299 112 W C 0.073 176.653 176.519 0.102 0.000 1.187 112 W CA 0.001 57.387 57.345 0.068 0.000 1.347 112 W CB -0.173 29.317 29.460 0.050 0.000 1.121 112 W HN 0.497 nan 8.180 nan 0.000 0.533 113 S N -0.301 115.593 115.700 0.323 0.000 2.550 113 S HA 0.388 4.857 4.470 -0.001 0.000 0.270 113 S C -1.610 173.146 174.600 0.260 0.000 1.145 113 S CA -0.700 57.635 58.200 0.224 0.000 0.852 113 S CB 2.810 66.019 63.200 0.016 0.000 1.119 113 S HN 0.058 nan 8.310 nan 0.000 0.465 114 E N 1.099 121.486 120.200 0.311 0.000 2.287 114 E HA 0.422 4.772 4.350 -0.001 0.000 0.274 114 E C -2.178 174.626 176.600 0.340 0.000 0.896 114 E CA -0.464 56.099 56.400 0.272 0.000 0.788 114 E CB 1.492 31.430 29.700 0.397 0.000 1.244 114 E HN 0.715 nan 8.360 nan 0.000 0.408 115 Y N 4.096 124.355 120.300 -0.067 0.000 2.406 115 Y HA 0.439 4.989 4.550 -0.001 0.000 0.340 115 Y C -1.844 173.897 175.900 -0.265 0.000 0.975 115 Y CA -0.855 57.232 58.100 -0.022 0.000 1.056 115 Y CB 1.276 39.757 38.460 0.035 0.000 1.210 115 Y HN 0.496 nan 8.280 nan 0.000 0.448 116 Y N 8.169 128.284 120.300 -0.309 0.000 2.721 116 Y HA 0.290 4.840 4.550 -0.000 0.000 0.328 116 Y C -1.804 173.742 175.900 -0.591 0.000 1.003 116 Y CA -2.329 55.551 58.100 -0.367 0.000 1.275 116 Y CB 0.883 39.312 38.460 -0.052 0.000 1.097 116 Y HN 0.541 nan 8.280 nan 0.000 0.514 117 P HA -0.168 nan 4.420 nan 0.000 0.220 117 P C 0.822 178.075 177.300 -0.079 0.000 1.148 117 P CA 1.359 64.147 63.100 -0.521 0.000 0.803 117 P CB 0.467 31.965 31.700 -0.337 0.000 0.782 118 A N -1.961 120.843 122.820 -0.027 0.000 2.545 118 A HA 0.147 4.466 4.320 -0.001 0.000 0.277 118 A C 0.287 177.896 177.584 0.041 0.000 1.301 118 A CA -0.709 51.341 52.037 0.022 0.000 0.935 118 A CB -1.255 17.743 19.000 -0.004 0.000 1.093 118 A HN 0.054 nan 8.150 nan 0.000 0.519 119 Y N 1.885 122.188 120.300 0.006 0.000 2.987 119 Y HA 0.030 4.580 4.550 -0.001 0.000 0.339 119 Y C -0.795 175.103 175.900 -0.003 0.000 1.272 119 Y CA -0.210 57.886 58.100 -0.007 0.000 1.562 119 Y CB 0.751 39.242 38.460 0.052 0.000 1.253 119 Y HN 0.275 nan 8.280 nan 0.000 0.604 120 P HA -0.070 nan 4.420 nan 0.000 0.242 120 P C 0.083 176.953 177.300 -0.716 0.000 1.197 120 P CA 0.499 62.761 63.100 -1.397 0.000 0.765 120 P CB 0.085 31.252 31.700 -0.890 0.000 0.936 121 S N -0.258 115.227 115.700 -0.357 0.000 2.585 121 S HA 0.121 4.591 4.470 -0.001 0.000 0.273 121 S C 1.271 175.805 174.600 -0.111 0.000 1.339 121 S CA 0.024 58.108 58.200 -0.194 0.000 1.028 121 S CB 0.545 63.687 63.200 -0.097 0.000 0.906 121 S HN 0.072 nan 8.310 nan 0.000 0.528 122 T N 2.670 117.195 114.554 -0.048 0.000 3.081 122 T HA 0.386 4.736 4.350 -0.001 0.000 0.250 122 T C 0.548 175.323 174.700 0.125 0.000 1.100 122 T CA 0.349 62.527 62.100 0.129 0.000 1.038 122 T CB -0.615 68.294 68.868 0.068 0.000 0.962 122 T HN 0.785 nan 8.240 nan 0.000 0.516 123 A N -0.190 122.654 122.820 0.040 0.000 2.462 123 A HA 0.531 4.850 4.320 -0.001 0.000 0.243 123 A C 1.643 179.225 177.584 -0.003 0.000 1.076 123 A CA 0.270 52.315 52.037 0.014 0.000 0.773 123 A CB -0.720 18.279 19.000 -0.002 0.000 1.010 123 A HN 1.106 nan 8.150 nan 0.000 0.493 124 G N 0.572 109.364 108.800 -0.014 0.000 2.168 124 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.263 124 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.263 124 G C 0.571 175.421 174.900 -0.084 0.000 0.977 124 G CA 0.338 45.419 45.100 -0.032 0.000 0.659 124 G HN 2.076 nan 8.290 nan 0.000 0.533 125 V N 2.396 122.239 119.914 -0.118 0.000 2.625 125 V HA 0.446 4.566 4.120 -0.001 0.000 0.305 125 V C 1.029 177.017 176.094 -0.177 0.000 1.055 125 V CA 1.432 63.553 62.300 -0.297 0.000 1.209 125 V CB 0.532 32.131 31.823 -0.373 0.000 0.877 125 V HN 1.168 nan 8.190 nan 0.000 0.489 126 T N 5.917 120.375 114.554 -0.160 0.000 2.797 126 T HA 0.643 4.992 4.350 -0.001 0.000 0.279 126 T C -0.816 173.913 174.700 0.048 0.000 0.991 126 T CA -0.793 61.325 62.100 0.030 0.000 0.979 126 T CB 1.489 70.431 68.868 0.124 0.000 0.943 126 T HN 0.776 nan 8.240 nan 0.000 0.444 127 L N 2.306 123.622 121.223 0.155 0.000 2.362 127 L HA 0.784 5.124 4.340 -0.001 0.000 0.275 127 L C -0.506 176.595 176.870 0.384 0.000 0.998 127 L CA -0.236 54.717 54.840 0.189 0.000 0.820 127 L CB 2.320 44.410 42.059 0.053 0.000 1.270 127 L HN 0.815 nan 8.230 nan 0.000 0.415 128 S N 4.995 120.909 115.700 0.357 0.000 2.519 128 S HA 0.769 5.239 4.470 -0.001 0.000 0.309 128 S C -0.916 173.987 174.600 0.505 0.000 1.100 128 S CA -0.547 57.941 58.200 0.479 0.000 1.059 128 S CB 0.629 63.989 63.200 0.267 0.000 1.008 128 S HN 0.587 nan 8.310 nan 0.000 0.478 129 L N 2.712 124.296 121.223 0.601 0.000 2.342 129 L HA 0.617 4.956 4.340 -0.001 0.000 0.271 129 L C -0.182 176.966 176.870 0.463 0.000 1.008 129 L CA -0.714 54.410 54.840 0.473 0.000 0.818 129 L CB 2.232 44.533 42.059 0.403 0.000 1.296 129 L HN 0.470 nan 8.230 nan 0.000 0.427 130 S N 0.821 116.677 115.700 0.260 0.000 2.456 130 S HA 0.550 5.020 4.470 -0.001 0.000 0.316 130 S C -0.754 173.642 174.600 -0.340 0.000 1.089 130 S CA -0.545 57.620 58.200 -0.059 0.000 1.101 130 S CB 1.048 64.143 63.200 -0.176 0.000 0.995 130 S HN 0.548 nan 8.310 nan 0.000 0.468 131 c N 3.398 121.671 118.600 -0.546 0.000 2.561 131 c HA 0.842 5.412 4.570 -0.001 0.000 0.319 131 c C -0.777 172.851 174.090 -0.770 0.000 1.198 131 c CA -0.935 55.144 56.329 -0.416 0.000 1.665 131 c CB 0.150 42.643 42.510 -0.028 0.000 2.258 131 c HN 0.820 nan 8.230 nan 0.000 0.493 132 F N 0.421 120.379 119.950 0.013 0.000 2.613 132 F HA 0.504 5.030 4.527 -0.001 0.000 0.314 132 F C 0.033 175.854 175.800 0.035 0.000 1.075 132 F CA -0.954 57.048 58.000 0.004 0.000 0.945 132 F CB 0.858 39.838 39.000 -0.033 0.000 1.310 132 F HN 0.589 nan 8.300 nan 0.000 0.467 133 D N -0.214 120.326 120.400 0.233 0.000 2.411 133 D HA 0.208 4.848 4.640 -0.001 0.000 0.251 133 D C 1.230 177.619 176.300 0.149 0.000 1.201 133 D CA -0.599 53.495 54.000 0.156 0.000 0.996 133 D CB 0.418 41.288 40.800 0.117 0.000 1.101 133 D HN 0.409 nan 8.370 nan 0.000 0.504 134 V N -0.076 119.899 119.914 0.103 0.000 2.242 134 V HA -0.301 3.818 4.120 -0.001 0.000 0.257 134 V C 0.551 176.691 176.094 0.077 0.000 1.073 134 V CA 2.606 64.954 62.300 0.079 0.000 1.058 134 V CB -0.444 31.415 31.823 0.060 0.000 0.664 134 V HN 0.606 nan 8.190 nan 0.000 0.451 135 D N -0.885 119.564 120.400 0.081 0.000 2.525 135 D HA 0.264 4.904 4.640 -0.001 0.000 0.229 135 D C 1.461 177.816 176.300 0.092 0.000 1.202 135 D CA 0.807 54.849 54.000 0.070 0.000 0.828 135 D CB 0.504 41.337 40.800 0.054 0.000 1.008 135 D HN 0.592 nan 8.370 nan 0.000 0.493 136 G N 0.047 108.931 108.800 0.141 0.000 2.408 136 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.215 136 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.215 136 G C 0.600 175.588 174.900 0.148 0.000 1.156 136 G CA 0.094 45.322 45.100 0.212 0.000 0.793 136 G HN 0.254 nan 8.290 nan 0.000 0.535 137 Y N 1.504 121.646 120.300 -0.263 0.000 2.411 137 Y HA 0.467 5.016 4.550 -0.000 0.000 0.333 137 Y C -0.047 175.730 175.900 -0.204 0.000 1.186 137 Y CA -0.521 57.167 58.100 -0.686 0.000 1.381 137 Y CB 1.112 38.919 38.460 -1.089 0.000 1.273 137 Y HN 0.015 nan 8.280 nan 0.000 0.546 138 S N 3.005 118.083 115.700 -1.037 0.000 2.649 138 S HA 0.276 4.746 4.470 -0.001 0.000 0.274 138 S C -0.010 174.048 174.600 -0.904 0.000 1.176 138 S CA -0.160 57.599 58.200 -0.735 0.000 0.988 138 S CB 0.487 63.518 63.200 -0.282 0.000 1.071 138 S HN 0.850 nan 8.310 nan 0.000 0.478 139 S N 2.438 117.733 115.700 -0.675 0.000 2.558 139 S HA 0.047 4.516 4.470 -0.001 0.000 0.217 139 S C 1.280 175.748 174.600 -0.220 0.000 0.975 139 S CA 0.846 58.875 58.200 -0.286 0.000 0.912 139 S CB -0.272 62.987 63.200 0.098 0.000 0.776 139 S HN 0.938 nan 8.310 nan 0.000 0.526 140 T N -3.385 110.979 114.554 -0.317 0.000 2.975 140 T HA 0.560 4.910 4.350 -0.001 0.000 0.261 140 T C 0.910 175.431 174.700 -0.297 0.000 0.984 140 T CA 0.284 62.174 62.100 -0.350 0.000 0.911 140 T CB 0.495 69.169 68.868 -0.323 0.000 1.127 140 T HN 0.431 nan 8.240 nan 0.000 0.514 141 G N 0.627 109.245 108.800 -0.304 0.000 3.291 141 G HA2 0.631 4.591 3.960 -0.001 0.000 0.173 141 G HA3 0.631 4.591 3.960 -0.001 0.000 0.173 141 G C -1.546 173.057 174.900 -0.494 0.000 1.099 141 G CA -0.984 43.969 45.100 -0.246 0.000 0.794 141 G HN 0.194 nan 8.290 nan 0.000 0.651 142 F N 0.105 119.930 119.950 -0.208 0.000 2.469 142 F HA 0.552 5.078 4.527 -0.001 0.000 0.332 142 F C -0.425 175.301 175.800 -0.124 0.000 1.103 142 F CA -0.911 56.939 58.000 -0.250 0.000 0.979 142 F CB 1.392 40.292 39.000 -0.167 0.000 1.137 142 F HN 0.166 nan 8.300 nan 0.000 0.463 143 Y N 1.552 121.868 120.300 0.028 0.000 2.683 143 Y HA 0.174 4.723 4.550 -0.001 0.000 0.340 143 Y C 0.787 176.749 175.900 0.102 0.000 1.245 143 Y CA -0.434 57.701 58.100 0.058 0.000 1.485 143 Y CB 0.259 38.792 38.460 0.122 0.000 1.328 143 Y HN 0.391 nan 8.280 nan 0.000 0.603 144 R N 1.255 121.928 120.500 0.288 0.000 2.868 144 R HA 0.464 4.804 4.340 -0.001 0.000 0.289 144 R C -0.435 175.982 176.300 0.194 0.000 1.443 144 R CA -0.198 56.017 56.100 0.192 0.000 1.651 144 R CB 0.460 30.837 30.300 0.129 0.000 1.242 144 R HN 0.930 nan 8.270 nan 0.000 0.621 145 G N 1.073 110.008 108.800 0.225 0.000 3.224 145 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.684 145 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.684 145 G C -0.496 174.520 174.900 0.193 0.000 1.180 145 G CA -0.232 44.981 45.100 0.187 0.000 1.099 145 G HN 0.477 nan 8.290 nan 0.000 0.476 146 S N 0.295 116.099 115.700 0.173 0.000 2.688 146 S HA 1.089 5.559 4.470 -0.001 0.000 0.275 146 S C -0.142 174.532 174.600 0.125 0.000 1.175 146 S CA 0.078 58.286 58.200 0.013 0.000 0.818 146 S CB 1.928 65.005 63.200 -0.204 0.000 1.157 146 S HN 2.563 nan 8.310 nan 0.000 0.482 147 A N 0.154 123.007 122.820 0.055 0.000 2.606 147 A HA 0.771 5.090 4.320 -0.001 0.000 0.293 147 A C -1.518 176.324 177.584 0.431 0.000 1.082 147 A CA -0.635 51.543 52.037 0.234 0.000 0.685 147 A CB 1.143 20.213 19.000 0.117 0.000 1.284 147 A HN 1.101 nan 8.150 nan 0.000 0.408 148 H N 1.077 120.453 119.070 0.510 0.000 2.589 148 H HA 0.627 5.183 4.556 -0.001 0.000 0.335 148 H C -1.892 173.752 175.328 0.527 0.000 1.019 148 H CA -0.827 55.610 56.048 0.648 0.000 1.213 148 H CB 0.797 31.124 29.762 0.942 0.000 1.472 148 H HN 0.385 nan 8.280 nan 0.000 0.508 149 L N 6.651 128.246 121.223 0.621 0.000 2.349 149 L HA 0.288 4.627 4.340 -0.001 0.000 0.278 149 L C -1.226 175.809 176.870 0.275 0.000 0.996 149 L CA -0.653 54.266 54.840 0.131 0.000 0.825 149 L CB 0.605 42.733 42.059 0.116 0.000 1.243 149 L HN 0.602 nan 8.230 nan 0.000 0.412 150 W N 3.465 124.651 121.300 -0.189 0.000 2.736 150 W HA 0.861 5.521 4.660 -0.001 0.000 0.335 150 W C -1.523 174.876 176.519 -0.200 0.000 1.059 150 W CA -1.001 56.330 57.345 -0.023 0.000 1.226 150 W CB 0.730 30.165 29.460 -0.043 0.000 1.416 150 W HN 0.168 nan 8.180 nan 0.000 0.505 151 F N 1.141 121.199 119.950 0.180 0.000 2.593 151 F HA 0.755 5.281 4.527 -0.000 0.000 0.320 151 F C -0.015 175.840 175.800 0.092 0.000 1.060 151 F CA -1.534 56.508 58.000 0.069 0.000 0.940 151 F CB 2.424 41.445 39.000 0.035 0.000 1.268 151 F HN 0.231 nan 8.300 nan 0.000 0.475 152 T N 1.132 115.835 114.554 0.249 0.000 2.949 152 T HA 0.320 4.670 4.350 -0.001 0.000 0.300 152 T C -1.117 173.644 174.700 0.102 0.000 0.988 152 T CA -0.655 61.529 62.100 0.141 0.000 0.993 152 T CB 0.927 69.860 68.868 0.109 0.000 0.984 152 T HN 0.638 nan 8.240 nan 0.000 0.442 153 D N 2.248 122.680 120.400 0.055 0.000 2.907 153 D HA -0.173 4.466 4.640 -0.001 0.000 0.226 153 D C 1.228 177.557 176.300 0.047 0.000 1.141 153 D CA 1.834 55.854 54.000 0.034 0.000 0.779 153 D CB -1.277 39.541 40.800 0.030 0.000 1.095 153 D HN 1.269 nan 8.370 nan 0.000 0.430 154 G N -1.660 107.175 108.800 0.058 0.000 2.155 154 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.257 154 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.257 154 G C 0.306 175.315 174.900 0.182 0.000 0.983 154 G CA 0.443 45.564 45.100 0.035 0.000 0.676 154 G HN 0.639 nan 8.290 nan 0.000 0.528 155 V N 1.173 121.234 119.914 0.244 0.000 2.384 155 V HA 0.584 4.704 4.120 -0.001 0.000 0.287 155 V C 0.668 176.864 176.094 0.169 0.000 1.020 155 V CA -0.975 61.448 62.300 0.205 0.000 0.850 155 V CB 1.656 33.525 31.823 0.076 0.000 0.987 155 V HN 0.413 nan 8.190 nan 0.000 0.436 156 L N 5.216 126.431 121.223 -0.014 0.000 2.559 156 L HA 0.075 4.415 4.340 -0.001 0.000 0.274 156 L C 1.291 177.897 176.870 -0.440 0.000 1.205 156 L CA 1.113 55.568 54.840 -0.642 0.000 0.907 156 L CB 0.534 42.156 42.059 -0.729 0.000 1.153 156 L HN 0.685 nan 8.230 nan 0.000 0.490 157 Q N 3.884 123.363 119.800 -0.533 0.000 2.392 157 Q HA 0.409 4.749 4.340 -0.001 0.000 0.219 157 Q C 0.538 176.192 176.000 -0.577 0.000 0.895 157 Q CA 0.702 56.290 55.803 -0.357 0.000 0.929 157 Q CB 1.115 29.824 28.738 -0.048 0.000 1.077 157 Q HN 0.844 nan 8.270 nan 0.000 0.532 158 G N 0.839 108.874 108.800 -1.274 0.000 2.466 158 G HA2 0.503 4.462 3.960 -0.001 0.000 0.291 158 G HA3 0.503 4.462 3.960 -0.001 0.000 0.291 158 G C -1.728 171.959 174.900 -2.022 0.000 1.460 158 G CA -0.767 43.451 45.100 -1.470 0.000 0.791 158 G HN 0.031 nan 8.290 nan 0.000 0.505 159 K N -1.042 118.592 120.400 -1.276 0.000 2.556 159 K HA 0.866 5.185 4.320 -0.001 0.000 0.274 159 K C -1.008 175.569 176.600 -0.038 0.000 0.966 159 K CA -1.222 54.679 56.287 -0.644 0.000 0.865 159 K CB 2.862 35.094 32.500 -0.445 0.000 1.444 159 K HN 0.750 nan 8.250 nan 0.000 0.433 160 R N 1.048 121.694 120.500 0.244 0.000 2.594 160 R HA 0.149 4.489 4.340 -0.001 0.000 0.265 160 R C -1.872 174.172 176.300 -0.427 0.000 1.070 160 R CA -0.397 55.687 56.100 -0.026 0.000 0.909 160 R CB 2.076 32.325 30.300 -0.086 0.000 1.243 160 R HN 0.903 nan 8.270 nan 0.000 0.455 161 Q N 2.563 121.814 119.800 -0.915 0.000 2.433 161 Q HA 0.571 4.910 4.340 -0.001 0.000 0.279 161 Q C -1.542 173.969 176.000 -0.816 0.000 1.105 161 Q CA -0.632 54.625 55.803 -0.911 0.000 0.815 161 Q CB 1.814 29.697 28.738 -1.425 0.000 1.403 161 Q HN 0.484 nan 8.270 nan 0.000 0.435 162 W N 1.671 122.891 121.300 -0.133 0.000 2.647 162 W HA 0.293 4.952 4.660 -0.001 0.000 0.328 162 W C -0.747 175.754 176.519 -0.030 0.000 1.018 162 W CA -0.471 56.852 57.345 -0.036 0.000 1.245 162 W CB 1.536 31.025 29.460 0.048 0.000 1.356 162 W HN 0.936 nan 8.180 nan 0.000 0.443 163 D N 1.412 121.896 120.400 0.139 0.000 3.041 163 D HA -0.197 4.443 4.640 -0.001 0.000 0.220 163 D C 0.068 176.403 176.300 0.059 0.000 1.157 163 D CA 0.927 54.988 54.000 0.101 0.000 0.876 163 D CB -1.361 39.526 40.800 0.145 0.000 1.107 163 D HN 0.297 nan 8.370 nan 0.000 0.422 164 L N 0.588 121.811 121.223 0.001 0.000 2.439 164 L HA 0.262 4.602 4.340 -0.001 0.000 0.269 164 L C 1.395 178.270 176.870 0.008 0.000 1.179 164 L CA -0.317 54.520 54.840 -0.006 0.000 0.828 164 L CB 0.960 42.971 42.059 -0.080 0.000 1.106 164 L HN -0.109 nan 8.230 nan 0.000 0.467 165 V N 0.000 119.931 119.914 0.029 0.000 2.409 165 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 165 V CA 0.000 62.318 62.300 0.030 0.000 1.235 165 V CB 0.000 31.845 31.823 0.036 0.000 1.184 165 V HN 0.000 nan 8.190 nan 0.000 0.556