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 3mpb_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKRSAINDIL GHTRQFFSQH DVHLPPFASF SPAQWQQLDT AAWEEVFDLK DATA SEQUENCE LGWDVTAFGR NNFAAHGLTL FTLRNGSAKG MPYVKCYAEK IMHVRDAQVT DATA SEQUENCE PMHFHWRKRE DIINRGGGNL IVELWNADSN EQTADSDITV VIDGCRQKHT DATA SEQUENCE AGSQLRLSPG ESICLPPGLY HSFWAEAGFG DVLVGEVSSV NDDDHDNHFL DATA SEQUENCE QPLDRYNLID EDEPAQLVLC NEYRQFR 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 0.000 176.262 176.300 -0.064 0.000 1.140 1 M CA 0.000 55.265 55.300 -0.058 0.000 0.988 1 M CB 0.000 32.548 32.600 -0.086 0.000 1.302 2 K N 0.774 121.132 120.400 -0.070 0.000 2.218 2 K HA 0.332 4.652 4.320 -0.001 0.000 0.276 2 K C 0.743 177.295 176.600 -0.080 0.000 1.022 2 K CA -0.545 55.703 56.287 -0.064 0.000 0.946 2 K CB 1.270 33.737 32.500 -0.055 0.000 1.000 2 K HN 0.458 nan 8.250 nan 0.000 0.468 3 R N 1.869 122.330 120.500 -0.066 0.000 2.117 3 R HA -0.176 4.163 4.340 -0.001 0.000 0.243 3 R C 1.920 178.174 176.300 -0.075 0.000 1.143 3 R CA 2.400 58.459 56.100 -0.068 0.000 0.968 3 R CB -0.594 29.678 30.300 -0.047 0.000 0.863 3 R HN 0.787 nan 8.270 nan 0.000 0.444 4 S N -0.582 115.079 115.700 -0.064 0.000 2.368 4 S HA -0.112 4.358 4.470 -0.001 0.000 0.225 4 S C 2.179 176.730 174.600 -0.081 0.000 1.030 4 S CA 1.036 59.199 58.200 -0.061 0.000 0.999 4 S CB -0.609 62.564 63.200 -0.045 0.000 0.844 4 S HN 0.409 nan 8.310 nan 0.000 0.459 5 A N 1.787 124.547 122.820 -0.101 0.000 1.930 5 A HA 0.172 4.491 4.320 -0.001 0.000 0.217 5 A C 2.225 179.687 177.584 -0.203 0.000 1.175 5 A CA 1.236 53.188 52.037 -0.142 0.000 0.627 5 A CB -0.766 18.139 19.000 -0.159 0.000 0.815 5 A HN 0.574 nan 8.150 nan 0.000 0.443 6 I N 0.168 120.620 120.570 -0.198 0.000 2.179 6 I HA -0.269 3.901 4.170 -0.001 0.000 0.242 6 I C 2.155 178.155 176.117 -0.194 0.000 1.088 6 I CA 1.130 62.299 61.300 -0.218 0.000 1.357 6 I CB -0.490 37.409 38.000 -0.169 0.000 1.051 6 I HN 0.296 nan 8.210 nan 0.000 0.409 7 N N 0.819 119.431 118.700 -0.146 0.000 2.069 7 N HA -0.251 4.488 4.740 -0.001 0.000 0.191 7 N C 1.568 176.999 175.510 -0.133 0.000 1.031 7 N CA 1.862 54.831 53.050 -0.135 0.000 0.852 7 N CB -0.590 37.843 38.487 -0.091 0.000 1.018 7 N HN 0.367 nan 8.380 nan 0.000 0.423 8 D N 0.452 120.795 120.400 -0.094 0.000 2.097 8 D HA -0.010 4.630 4.640 -0.001 0.000 0.195 8 D C 2.080 178.401 176.300 0.035 0.000 0.989 8 D CA 0.659 54.647 54.000 -0.020 0.000 0.827 8 D CB -0.106 40.707 40.800 0.022 0.000 0.966 8 D HN 0.205 nan 8.370 nan 0.000 0.456 9 I N 0.029 120.550 120.570 -0.081 0.000 2.179 9 I HA -0.247 3.922 4.170 -0.001 0.000 0.242 9 I C 2.365 178.420 176.117 -0.102 0.000 1.088 9 I CA 0.739 61.979 61.300 -0.100 0.000 1.357 9 I CB -0.187 37.611 38.000 -0.337 0.000 1.051 9 I HN 0.117 nan 8.210 nan 0.000 0.409 10 L N 0.168 121.248 121.223 -0.239 0.000 2.083 10 L HA -0.149 4.191 4.340 -0.001 0.000 0.209 10 L C 2.666 179.331 176.870 -0.341 0.000 1.083 10 L CA 1.523 56.103 54.840 -0.433 0.000 0.752 10 L CB -1.250 40.417 42.059 -0.654 0.000 0.899 10 L HN 0.354 nan 8.230 nan 0.000 0.433 11 G N -1.217 107.445 108.800 -0.229 0.000 2.421 11 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.216 11 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.216 11 G C 1.407 176.197 174.900 -0.184 0.000 1.171 11 G CA 0.468 45.442 45.100 -0.209 0.000 0.775 11 G HN 0.367 nan 8.290 nan 0.000 0.543 12 H N 0.201 119.237 119.070 -0.056 0.000 2.387 12 H HA -0.040 4.516 4.556 -0.001 0.000 0.299 12 H C 2.889 178.254 175.328 0.061 0.000 1.090 12 H CA 1.683 57.745 56.048 0.022 0.000 1.332 12 H CB -0.299 29.491 29.762 0.046 0.000 1.386 12 H HN 0.264 nan 8.280 nan 0.000 0.516 13 T N 0.703 115.325 114.554 0.113 0.000 2.777 13 T HA -0.074 4.275 4.350 -0.001 0.000 0.266 13 T C 2.155 176.691 174.700 -0.273 0.000 1.040 13 T CA 0.788 62.896 62.100 0.012 0.000 1.141 13 T CB 0.066 68.931 68.868 -0.004 0.000 0.868 13 T HN 0.357 nan 8.240 nan 0.000 0.444 14 R N 0.994 121.388 120.500 -0.177 0.000 2.105 14 R HA -0.105 4.235 4.340 -0.001 0.000 0.239 14 R C 2.706 179.024 176.300 0.031 0.000 1.135 14 R CA 1.411 57.493 56.100 -0.031 0.000 0.967 14 R CB -0.246 30.058 30.300 0.007 0.000 0.861 14 R HN 0.531 nan 8.270 nan 0.000 0.442 15 Q N -0.400 119.415 119.800 0.025 0.000 2.084 15 Q HA -0.176 4.164 4.340 -0.001 0.000 0.202 15 Q C 1.895 177.974 176.000 0.131 0.000 0.978 15 Q CA 1.464 57.305 55.803 0.064 0.000 0.844 15 Q CB -0.216 28.554 28.738 0.054 0.000 0.898 15 Q HN 0.265 nan 8.270 nan 0.000 0.426 16 F N 0.678 120.620 119.950 -0.013 0.000 2.102 16 F HA -0.232 4.295 4.527 -0.001 0.000 0.298 16 F C 1.690 177.600 175.800 0.184 0.000 1.105 16 F CA 1.129 59.125 58.000 -0.006 0.000 1.239 16 F CB -0.156 38.626 39.000 -0.365 0.000 0.991 16 F HN -0.025 nan 8.300 nan 0.000 0.474 17 F N 0.548 120.472 119.950 -0.042 0.000 2.095 17 F HA -0.200 4.327 4.527 -0.001 0.000 0.298 17 F C 2.853 178.551 175.800 -0.170 0.000 1.104 17 F CA 1.408 59.330 58.000 -0.130 0.000 1.232 17 F CB -1.740 37.250 39.000 -0.015 0.000 0.987 17 F HN -0.057 nan 8.300 nan 0.000 0.475 18 S N -0.555 115.187 115.700 0.070 0.000 2.370 18 S HA -0.272 4.198 4.470 -0.001 0.000 0.226 18 S C 2.034 176.579 174.600 -0.091 0.000 1.033 18 S CA 1.338 59.501 58.200 -0.063 0.000 1.011 18 S CB -0.525 62.654 63.200 -0.034 0.000 0.852 18 S HN 0.495 nan 8.310 nan 0.000 0.457 19 Q N 0.341 120.099 119.800 -0.070 0.000 2.152 19 Q HA -0.211 4.128 4.340 -0.001 0.000 0.206 19 Q C 0.695 176.513 176.000 -0.302 0.000 0.985 19 Q CA 1.598 57.315 55.803 -0.144 0.000 0.863 19 Q CB -0.113 28.568 28.738 -0.096 0.000 0.904 19 Q HN 0.641 nan 8.270 nan 0.000 0.422 20 H N 0.050 118.959 119.070 -0.269 0.000 2.538 20 H HA 0.099 4.655 4.556 -0.001 0.000 0.286 20 H C -0.485 174.734 175.328 -0.181 0.000 1.035 20 H CA 0.503 56.401 56.048 -0.248 0.000 1.169 20 H CB 0.340 29.885 29.762 -0.362 0.000 1.417 20 H HN 0.306 nan 8.280 nan 0.000 0.567 21 D N 0.003 120.333 120.400 -0.117 0.000 2.811 21 D HA -0.178 4.461 4.640 -0.001 0.000 0.231 21 D C -0.698 175.501 176.300 -0.168 0.000 1.157 21 D CA 0.322 54.249 54.000 -0.122 0.000 0.716 21 D CB -1.188 39.605 40.800 -0.011 0.000 1.077 21 D HN 0.139 nan 8.370 nan 0.000 0.428 22 V N 1.075 120.848 119.914 -0.234 0.000 2.498 22 V HA 0.306 4.425 4.120 -0.001 0.000 0.279 22 V C 0.496 176.347 176.094 -0.404 0.000 1.048 22 V CA -0.057 62.088 62.300 -0.259 0.000 0.967 22 V CB 1.380 32.994 31.823 -0.348 0.000 0.988 22 V HN 0.195 nan 8.190 nan 0.000 0.473 23 H N 4.094 123.086 119.070 -0.130 0.000 2.495 23 H HA 0.670 5.226 4.556 -0.001 0.000 0.348 23 H C -0.487 174.729 175.328 -0.188 0.000 1.113 23 H CA -0.513 55.465 56.048 -0.116 0.000 1.195 23 H CB 1.457 31.169 29.762 -0.084 0.000 1.521 23 H HN 0.480 nan 8.280 nan 0.000 0.509 24 L N 3.906 125.052 121.223 -0.128 0.000 2.334 24 L HA 0.493 4.832 4.340 -0.001 0.000 0.270 24 L C -1.805 174.906 176.870 -0.265 0.000 1.018 24 L CA -2.080 52.555 54.840 -0.341 0.000 0.811 24 L CB 1.369 43.077 42.059 -0.585 0.000 1.271 24 L HN 0.523 nan 8.230 nan 0.000 0.443 25 P HA 0.175 nan 4.420 nan 0.000 0.272 25 P C -2.364 174.782 177.300 -0.256 0.000 1.230 25 P CA -1.251 61.741 63.100 -0.180 0.000 0.788 25 P CB 0.096 31.765 31.700 -0.051 0.000 0.949 26 P HA -0.170 nan 4.420 nan 0.000 0.216 26 P C 1.426 178.371 177.300 -0.591 0.000 1.150 26 P CA 1.326 64.338 63.100 -0.148 0.000 0.843 26 P CB -0.530 31.220 31.700 0.082 0.000 0.787 27 F N -0.740 118.734 119.950 -0.793 0.000 2.408 27 F HA 0.058 4.584 4.527 -0.001 0.000 0.300 27 F C 1.855 177.341 175.800 -0.523 0.000 1.090 27 F CA 0.678 57.778 58.000 -1.499 0.000 1.427 27 F CB -1.428 37.142 39.000 -0.717 0.000 1.070 27 F HN -0.165 nan 8.300 nan 0.000 0.549 28 A N 0.609 123.039 122.820 -0.650 0.000 2.070 28 A HA -0.105 4.215 4.320 -0.001 0.000 0.220 28 A C 2.212 179.942 177.584 0.243 0.000 1.159 28 A CA 1.577 53.487 52.037 -0.212 0.000 0.656 28 A CB -1.034 17.517 19.000 -0.748 0.000 0.800 28 A HN 0.560 nan 8.150 nan 0.000 0.453 29 S N -1.899 113.811 115.700 0.018 0.000 2.559 29 S HA 0.375 4.845 4.470 -0.001 0.000 0.226 29 S C -0.117 174.616 174.600 0.221 0.000 1.000 29 S CA -0.658 57.633 58.200 0.150 0.000 0.948 29 S CB -0.252 63.004 63.200 0.092 0.000 0.870 29 S HN 0.088 nan 8.310 nan 0.000 0.497 30 F N 4.779 124.724 119.950 -0.008 0.000 2.602 30 F HA 0.324 4.851 4.527 -0.001 0.000 0.385 30 F C 1.470 177.261 175.800 -0.016 0.000 1.063 30 F CA -1.256 56.601 58.000 -0.237 0.000 1.233 30 F CB -0.292 38.124 39.000 -0.973 0.000 1.067 30 F HN 0.283 nan 8.300 nan 0.000 0.564 31 S N 4.277 120.070 115.700 0.156 0.000 2.614 31 S HA 0.298 4.767 4.470 -0.001 0.000 0.265 31 S C -1.874 172.863 174.600 0.227 0.000 1.303 31 S CA -1.134 57.167 58.200 0.168 0.000 1.000 31 S CB 1.203 64.456 63.200 0.088 0.000 0.935 31 S HN 0.320 nan 8.310 nan 0.000 0.551 32 P HA -0.064 nan 4.420 nan 0.000 0.216 32 P C 1.555 178.977 177.300 0.202 0.000 1.150 32 P CA 1.887 65.106 63.100 0.199 0.000 0.837 32 P CB -0.267 31.581 31.700 0.247 0.000 0.786 33 A N -0.443 122.461 122.820 0.140 0.000 1.902 33 A HA -0.272 4.048 4.320 -0.001 0.000 0.217 33 A C 2.239 179.834 177.584 0.017 0.000 1.181 33 A CA 1.679 53.772 52.037 0.093 0.000 0.623 33 A CB -1.294 17.739 19.000 0.054 0.000 0.818 33 A HN 0.201 nan 8.150 nan 0.000 0.443 34 Q N -1.711 118.043 119.800 -0.077 0.000 2.079 34 Q HA -0.208 4.131 4.340 -0.001 0.000 0.200 34 Q C 1.914 177.686 176.000 -0.381 0.000 0.974 34 Q CA 1.566 57.188 55.803 -0.303 0.000 0.840 34 Q CB -0.251 28.194 28.738 -0.487 0.000 0.898 34 Q HN 0.871 nan 8.270 nan 0.000 0.430 35 W N 1.303 122.454 121.300 -0.249 0.000 2.342 35 W HA -0.218 4.441 4.660 -0.001 0.000 0.297 35 W C 2.180 178.648 176.519 -0.085 0.000 1.213 35 W CA 1.040 58.239 57.345 -0.244 0.000 1.251 35 W CB -0.032 29.149 29.460 -0.464 0.000 1.136 35 W HN 0.232 nan 8.180 nan 0.000 0.526 36 Q N -0.512 119.442 119.800 0.256 0.000 2.291 36 Q HA -0.188 4.151 4.340 -0.001 0.000 0.206 36 Q C 1.906 177.980 176.000 0.124 0.000 0.976 36 Q CA 0.865 56.829 55.803 0.269 0.000 0.875 36 Q CB -0.136 28.754 28.738 0.254 0.000 0.927 36 Q HN 0.280 nan 8.270 nan 0.000 0.450 37 Q N -0.388 119.426 119.800 0.022 0.000 2.319 37 Q HA 0.162 4.501 4.340 -0.001 0.000 0.202 37 Q C 0.227 176.208 176.000 -0.031 0.000 0.896 37 Q CA 0.145 55.938 55.803 -0.016 0.000 0.942 37 Q CB 0.574 29.275 28.738 -0.061 0.000 1.083 37 Q HN 0.373 nan 8.270 nan 0.000 0.510 38 L N 1.629 122.816 121.223 -0.059 0.000 2.452 38 L HA 0.066 4.405 4.340 -0.001 0.000 0.267 38 L C 0.622 177.575 176.870 0.138 0.000 1.188 38 L CA -0.413 54.398 54.840 -0.048 0.000 0.821 38 L CB 0.226 42.105 42.059 -0.301 0.000 1.102 38 L HN -0.046 nan 8.230 nan 0.000 0.470 39 D N 0.990 121.535 120.400 0.242 0.000 2.348 39 D HA -0.031 4.608 4.640 -0.001 0.000 0.259 39 D C 1.351 177.895 176.300 0.407 0.000 1.296 39 D CA -0.042 54.124 54.000 0.277 0.000 0.931 39 D CB 0.964 41.909 40.800 0.242 0.000 1.067 39 D HN 0.635 nan 8.370 nan 0.000 0.503 40 T N 1.208 115.968 114.554 0.343 0.000 2.929 40 T HA -0.141 4.208 4.350 -0.001 0.000 0.271 40 T C 1.788 176.717 174.700 0.381 0.000 1.085 40 T CA 0.901 63.268 62.100 0.445 0.000 1.125 40 T CB -0.130 68.929 68.868 0.319 0.000 0.874 40 T HN 0.301 nan 8.240 nan 0.000 0.494 41 A N 1.281 124.251 122.820 0.250 0.000 2.014 41 A HA 0.519 4.839 4.320 -0.001 0.000 0.218 41 A C 2.646 180.303 177.584 0.122 0.000 1.163 41 A CA 1.292 53.430 52.037 0.168 0.000 0.652 41 A CB -0.982 18.086 19.000 0.113 0.000 0.808 41 A HN 0.740 nan 8.150 nan 0.000 0.449 42 A N -2.398 120.498 122.820 0.126 0.000 2.081 42 A HA 0.128 4.448 4.320 -0.001 0.000 0.214 42 A C 1.374 178.804 177.584 -0.257 0.000 1.158 42 A CA 0.473 52.465 52.037 -0.073 0.000 0.724 42 A CB -0.478 18.448 19.000 -0.123 0.000 0.826 42 A HN 0.678 nan 8.150 nan 0.000 0.463 43 W N 0.290 121.542 121.300 -0.080 0.000 3.123 43 W HA 0.316 4.976 4.660 -0.001 0.000 0.383 43 W C 1.319 177.468 176.519 -0.616 0.000 1.102 43 W CA -0.323 56.818 57.345 -0.340 0.000 1.865 43 W CB 0.277 29.541 29.460 -0.326 0.000 1.111 43 W HN 0.387 nan 8.180 nan 0.000 0.621 44 E N 0.837 120.999 120.200 -0.062 0.000 2.118 44 E HA -0.291 4.059 4.350 -0.001 0.000 0.195 44 E C 1.717 178.266 176.600 -0.085 0.000 0.992 44 E CA 1.631 58.067 56.400 0.061 0.000 0.804 44 E CB 0.010 29.831 29.700 0.202 0.000 0.741 44 E HN 0.437 nan 8.360 nan 0.000 0.458 45 E N 0.542 120.617 120.200 -0.208 0.000 2.085 45 E HA -0.193 4.156 4.350 -0.001 0.000 0.194 45 E C 2.081 178.389 176.600 -0.487 0.000 0.994 45 E CA 1.178 57.264 56.400 -0.523 0.000 0.801 45 E CB 0.137 29.532 29.700 -0.508 0.000 0.743 45 E HN 0.038 nan 8.360 nan 0.000 0.453 46 V N 0.584 120.184 119.914 -0.524 0.000 2.255 46 V HA -0.275 3.844 4.120 -0.001 0.000 0.247 46 V C 2.076 177.883 176.094 -0.478 0.000 1.051 46 V CA 1.980 63.931 62.300 -0.581 0.000 1.018 46 V CB -0.659 30.723 31.823 -0.735 0.000 0.641 46 V HN 0.296 nan 8.190 nan 0.000 0.445 47 F N 0.483 120.229 119.950 -0.342 0.000 2.113 47 F HA -0.086 4.440 4.527 -0.001 0.000 0.297 47 F C 2.326 178.113 175.800 -0.021 0.000 1.103 47 F CA 1.105 58.959 58.000 -0.244 0.000 1.248 47 F CB -1.209 37.709 39.000 -0.137 0.000 0.999 47 F HN 0.204 nan 8.300 nan 0.000 0.475 48 D N 0.186 120.665 120.400 0.131 0.000 2.144 48 D HA -0.066 4.573 4.640 -0.001 0.000 0.200 48 D C 2.110 178.449 176.300 0.065 0.000 0.978 48 D CA 1.134 55.217 54.000 0.137 0.000 0.833 48 D CB -0.274 40.666 40.800 0.234 0.000 0.961 48 D HN 0.252 nan 8.370 nan 0.000 0.470 49 L N -0.047 121.134 121.223 -0.070 0.000 2.607 49 L HA 0.172 4.511 4.340 -0.001 0.000 0.228 49 L C 0.088 176.976 176.870 0.029 0.000 1.123 49 L CA -0.097 54.708 54.840 -0.058 0.000 0.890 49 L CB -0.056 41.878 42.059 -0.209 0.000 1.103 49 L HN -0.114 nan 8.230 nan 0.000 0.468 50 K N 1.372 121.834 120.400 0.104 0.000 3.257 50 K HA -0.170 4.149 4.320 -0.001 0.000 0.270 50 K C -0.206 176.478 176.600 0.140 0.000 0.984 50 K CA 0.338 56.745 56.287 0.200 0.000 0.739 50 K CB -1.779 30.821 32.500 0.167 0.000 1.351 50 K HN 0.345 nan 8.250 nan 0.000 0.463 51 L N 0.319 121.595 121.223 0.088 0.000 2.473 51 L HA 0.343 4.683 4.340 -0.001 0.000 0.268 51 L C 1.441 178.364 176.870 0.089 0.000 1.215 51 L CA 0.960 55.826 54.840 0.043 0.000 0.823 51 L CB 0.582 42.644 42.059 0.005 0.000 1.099 51 L HN 0.695 nan 8.230 nan 0.000 0.483 52 G N 0.819 109.392 108.800 -0.378 0.000 2.447 52 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.220 52 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.220 52 G C -1.382 173.025 174.900 -0.823 0.000 1.261 52 G CA -0.810 43.748 45.100 -0.904 0.000 1.000 52 G HN 0.573 nan 8.290 nan 0.000 0.515 53 W N 0.850 122.044 121.300 -0.176 0.000 2.190 53 W HA 0.546 5.205 4.660 -0.001 0.000 0.330 53 W C 0.129 176.672 176.519 0.039 0.000 1.299 53 W CA 0.677 58.072 57.345 0.084 0.000 1.215 53 W CB 0.924 30.502 29.460 0.197 0.000 1.147 53 W HN 0.558 nan 8.180 nan 0.000 0.563 54 D N 1.690 122.341 120.400 0.417 0.000 2.855 54 D HA 0.434 5.074 4.640 -0.001 0.000 0.241 54 D C -1.741 174.730 176.300 0.285 0.000 1.277 54 D CA -0.417 53.757 54.000 0.291 0.000 0.918 54 D CB 1.805 42.767 40.800 0.271 0.000 1.462 54 D HN 0.048 nan 8.370 nan 0.000 0.559 55 V N 2.611 122.636 119.914 0.186 0.000 2.531 55 V HA 0.702 4.822 4.120 -0.001 0.000 0.301 55 V C -0.002 176.137 176.094 0.075 0.000 1.034 55 V CA -0.563 61.816 62.300 0.132 0.000 0.865 55 V CB 1.877 33.699 31.823 -0.003 0.000 0.995 55 V HN 0.627 nan 8.190 nan 0.000 0.424 56 T N 2.884 117.470 114.554 0.054 0.000 2.916 56 T HA 0.674 5.023 4.350 -0.001 0.000 0.305 56 T C 0.164 174.804 174.700 -0.100 0.000 1.119 56 T CA 0.408 62.415 62.100 -0.155 0.000 1.008 56 T CB 1.880 70.451 68.868 -0.496 0.000 1.129 56 T HN 0.868 nan 8.240 nan 0.000 0.480 57 A N 3.008 125.798 122.820 -0.049 0.000 2.535 57 A HA 0.556 4.875 4.320 -0.001 0.000 0.273 57 A C 0.344 177.980 177.584 0.086 0.000 1.267 57 A CA -0.398 51.707 52.037 0.113 0.000 0.940 57 A CB -0.804 18.317 19.000 0.201 0.000 1.101 57 A HN 1.026 nan 8.150 nan 0.000 0.521 58 F N -1.238 118.682 119.950 -0.050 0.000 3.067 58 F HA -0.248 4.278 4.527 -0.001 0.000 0.279 58 F C 1.539 177.204 175.800 -0.225 0.000 0.945 58 F CA 1.199 59.072 58.000 -0.212 0.000 0.948 58 F CB -1.835 37.005 39.000 -0.267 0.000 0.898 58 F HN 0.828 nan 8.300 nan 0.000 0.746 59 G N -1.731 107.038 108.800 -0.051 0.000 2.189 59 G HA2 -0.052 3.908 3.960 -0.001 0.000 0.267 59 G HA3 -0.052 3.908 3.960 -0.001 0.000 0.267 59 G C 0.489 175.362 174.900 -0.046 0.000 0.975 59 G CA 0.883 45.947 45.100 -0.061 0.000 0.644 59 G HN 1.228 nan 8.290 nan 0.000 0.537 60 R N -0.177 120.311 120.500 -0.019 0.000 2.867 60 R HA 0.796 5.135 4.340 -0.001 0.000 0.227 60 R C 0.738 177.048 176.300 0.017 0.000 1.372 60 R CA 0.350 56.437 56.100 -0.021 0.000 1.083 60 R CB -0.103 30.165 30.300 -0.053 0.000 1.596 60 R HN 0.890 nan 8.270 nan 0.000 0.522 61 N N -0.752 117.959 118.700 0.019 0.000 2.291 61 N HA 0.097 4.836 4.740 -0.001 0.000 0.244 61 N C -0.691 174.853 175.510 0.058 0.000 1.216 61 N CA -0.488 52.581 53.050 0.033 0.000 0.879 61 N CB 0.681 39.173 38.487 0.009 0.000 1.167 61 N HN 0.499 nan 8.380 nan 0.000 0.515 62 N N 0.576 119.329 118.700 0.088 0.000 2.762 62 N HA 0.135 4.875 4.740 -0.001 0.000 0.252 62 N C -0.410 175.187 175.510 0.146 0.000 1.269 62 N CA -0.634 52.479 53.050 0.104 0.000 0.799 62 N CB -0.019 38.515 38.487 0.078 0.000 1.173 62 N HN 0.098 nan 8.380 nan 0.000 0.516 63 F N 3.157 123.121 119.950 0.022 0.000 2.115 63 F HA -0.218 4.308 4.527 -0.001 0.000 0.300 63 F C 1.968 177.772 175.800 0.007 0.000 1.092 63 F CA 2.240 60.252 58.000 0.019 0.000 1.245 63 F CB -0.002 38.987 39.000 -0.018 0.000 0.995 63 F HN 0.466 nan 8.300 nan 0.000 0.481 64 A N -0.035 122.793 122.820 0.013 0.000 1.978 64 A HA -0.052 4.267 4.320 -0.001 0.000 0.220 64 A C 2.326 179.799 177.584 -0.184 0.000 1.170 64 A CA 1.918 53.887 52.037 -0.112 0.000 0.636 64 A CB -1.415 17.579 19.000 -0.008 0.000 0.810 64 A HN 0.552 nan 8.150 nan 0.000 0.448 65 A N -1.758 120.984 122.820 -0.130 0.000 1.911 65 A HA 0.256 4.575 4.320 -0.001 0.000 0.212 65 A C 0.620 177.924 177.584 -0.467 0.000 1.189 65 A CA 0.724 52.627 52.037 -0.223 0.000 0.639 65 A CB -0.111 18.848 19.000 -0.069 0.000 0.839 65 A HN 0.567 nan 8.150 nan 0.000 0.449 66 H N -1.800 117.210 119.070 -0.099 0.000 3.078 66 H HA 0.569 5.124 4.556 -0.001 0.000 0.319 66 H C 0.053 175.416 175.328 0.059 0.000 0.995 66 H CA 0.350 56.377 56.048 -0.035 0.000 1.417 66 H CB 1.399 31.148 29.762 -0.022 0.000 1.598 66 H HN 0.566 nan 8.280 nan 0.000 0.515 67 G N 1.223 110.085 108.800 0.105 0.000 2.466 67 G HA2 0.479 4.438 3.960 -0.001 0.000 0.291 67 G HA3 0.479 4.438 3.960 -0.001 0.000 0.291 67 G C -2.425 172.471 174.900 -0.007 0.000 1.460 67 G CA -0.635 44.396 45.100 -0.116 0.000 0.791 67 G HN 0.442 nan 8.290 nan 0.000 0.505 68 L N -0.449 120.779 121.223 0.008 0.000 2.612 68 L HA 0.819 5.159 4.340 -0.001 0.000 0.256 68 L C -0.711 176.325 176.870 0.277 0.000 0.949 68 L CA -0.242 54.709 54.840 0.184 0.000 0.867 68 L CB 2.301 44.569 42.059 0.349 0.000 1.417 68 L HN 0.726 nan 8.230 nan 0.000 0.414 69 T N 4.650 119.400 114.554 0.327 0.000 2.824 69 T HA 0.863 5.212 4.350 -0.001 0.000 0.282 69 T C -1.103 173.880 174.700 0.472 0.000 0.993 69 T CA -0.331 62.005 62.100 0.394 0.000 0.967 69 T CB 1.278 70.365 68.868 0.366 0.000 0.960 69 T HN 0.389 nan 8.240 nan 0.000 0.441 70 L N 2.354 123.878 121.223 0.500 0.000 2.393 70 L HA 0.717 5.056 4.340 -0.001 0.000 0.260 70 L C -1.166 176.008 176.870 0.507 0.000 1.002 70 L CA -0.825 54.304 54.840 0.481 0.000 0.818 70 L CB 1.792 44.058 42.059 0.345 0.000 1.369 70 L HN 0.627 nan 8.230 nan 0.000 0.412 71 F N 0.035 120.113 119.950 0.214 0.000 2.507 71 F HA 0.597 5.123 4.527 -0.001 0.000 0.328 71 F C -0.224 175.574 175.800 -0.002 0.000 1.136 71 F CA -0.198 57.765 58.000 -0.062 0.000 0.930 71 F CB 1.871 40.631 39.000 -0.399 0.000 1.166 71 F HN 0.419 nan 8.300 nan 0.000 0.436 72 T N 7.664 122.039 114.554 -0.297 0.000 2.727 72 T HA 0.276 4.625 4.350 -0.001 0.000 0.298 72 T C 1.376 176.048 174.700 -0.046 0.000 0.942 72 T CA -0.242 61.808 62.100 -0.083 0.000 0.997 72 T CB 0.675 69.520 68.868 -0.039 0.000 0.917 72 T HN 0.594 nan 8.240 nan 0.000 0.487 73 L N 2.734 124.046 121.223 0.149 0.000 2.209 73 L HA 0.236 4.575 4.340 -0.001 0.000 0.207 73 L C 1.410 178.396 176.870 0.193 0.000 1.094 73 L CA 0.670 55.660 54.840 0.249 0.000 0.790 73 L CB -0.002 42.173 42.059 0.193 0.000 0.932 73 L HN 0.589 nan 8.230 nan 0.000 0.447 74 R N -1.489 119.081 120.500 0.116 0.000 2.709 74 R HA 0.493 4.832 4.340 -0.001 0.000 0.270 74 R C -1.613 174.695 176.300 0.015 0.000 1.038 74 R CA -0.810 55.328 56.100 0.063 0.000 0.872 74 R CB 1.326 31.690 30.300 0.106 0.000 1.259 74 R HN -0.163 nan 8.270 nan 0.000 0.473 75 N N -1.186 117.471 118.700 -0.071 0.000 3.355 75 N HA 0.532 5.272 4.740 -0.001 0.000 0.238 75 N C -1.744 173.673 175.510 -0.154 0.000 1.466 75 N CA 0.257 53.255 53.050 -0.086 0.000 0.882 75 N CB 2.040 40.499 38.487 -0.046 0.000 1.406 75 N HN 0.921 nan 8.380 nan 0.000 0.500 76 G N -0.808 107.930 108.800 -0.103 0.000 2.730 76 G HA2 0.545 4.505 3.960 -0.001 0.000 0.289 76 G HA3 0.545 4.505 3.960 -0.001 0.000 0.289 76 G C -1.148 173.774 174.900 0.036 0.000 1.341 76 G CA -0.359 44.709 45.100 -0.053 0.000 0.932 76 G HN 0.399 nan 8.290 nan 0.000 0.481 77 S N -0.263 115.509 115.700 0.122 0.000 2.549 77 S HA 0.378 4.848 4.470 -0.001 0.000 0.279 77 S C 1.677 176.335 174.600 0.097 0.000 1.321 77 S CA 0.109 58.398 58.200 0.148 0.000 1.054 77 S CB 1.415 64.721 63.200 0.177 0.000 0.899 77 S HN 1.000 nan 8.310 nan 0.000 0.497 78 A N 4.111 126.994 122.820 0.106 0.000 1.917 78 A HA -0.182 4.137 4.320 -0.001 0.000 0.219 78 A C 1.911 179.541 177.584 0.077 0.000 1.182 78 A CA 1.716 53.813 52.037 0.101 0.000 0.633 78 A CB -0.376 18.701 19.000 0.128 0.000 0.819 78 A HN 0.772 nan 8.150 nan 0.000 0.448 79 K N -2.610 117.830 120.400 0.066 0.000 2.314 79 K HA 0.263 4.582 4.320 -0.001 0.000 0.198 79 K C 1.199 177.821 176.600 0.037 0.000 1.045 79 K CA 0.728 57.041 56.287 0.044 0.000 0.988 79 K CB 0.152 32.671 32.500 0.031 0.000 0.783 79 K HN 0.706 nan 8.250 nan 0.000 0.484 80 G N -0.445 108.381 108.800 0.043 0.000 2.211 80 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.201 80 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.201 80 G C -0.131 174.778 174.900 0.016 0.000 0.997 80 G CA -0.444 44.674 45.100 0.031 0.000 0.652 80 G HN -0.004 nan 8.290 nan 0.000 0.500 81 M N 0.404 120.009 119.600 0.009 0.000 2.446 81 M HA 0.438 4.917 4.480 -0.001 0.000 0.294 81 M C -2.080 174.192 176.300 -0.047 0.000 1.158 81 M CA -2.151 53.126 55.300 -0.038 0.000 0.899 81 M CB 1.701 34.277 32.600 -0.039 0.000 1.687 81 M HN -0.054 nan 8.290 nan 0.000 0.455 82 P HA 0.081 nan 4.420 nan 0.000 0.249 82 P C -0.694 176.340 177.300 -0.445 0.000 1.229 82 P CA 0.598 63.493 63.100 -0.342 0.000 0.788 82 P CB -0.001 31.415 31.700 -0.474 0.000 1.072 83 Y N 0.691 120.978 120.300 -0.021 0.000 2.595 83 Y HA 0.148 4.698 4.550 -0.001 0.000 0.336 83 Y C 1.825 177.693 175.900 -0.053 0.000 0.996 83 Y CA -0.892 57.182 58.100 -0.042 0.000 1.260 83 Y CB 0.833 39.262 38.460 -0.051 0.000 1.108 83 Y HN -0.284 nan 8.280 nan 0.000 0.509 84 V N -0.363 119.581 119.914 0.050 0.000 2.970 84 V HA -0.100 4.020 4.120 -0.001 0.000 0.260 84 V C 1.040 177.125 176.094 -0.015 0.000 1.100 84 V CA 0.295 62.603 62.300 0.012 0.000 1.122 84 V CB -0.513 31.311 31.823 0.001 0.000 0.721 84 V HN 0.624 nan 8.190 nan 0.000 0.483 85 K N 0.854 121.214 120.400 -0.067 0.000 2.530 85 K HA -0.062 4.257 4.320 -0.001 0.000 0.280 85 K C 1.136 177.619 176.600 -0.196 0.000 1.004 85 K CA 0.558 56.700 56.287 -0.243 0.000 1.071 85 K CB 0.472 32.712 32.500 -0.434 0.000 0.876 85 K HN 0.745 nan 8.250 nan 0.000 0.487 86 C N 4.707 123.935 119.300 -0.120 0.000 2.618 86 C HA 0.230 4.689 4.460 -0.001 0.000 0.264 86 C C 0.230 175.255 174.990 0.059 0.000 1.334 86 C CA -0.628 58.401 59.018 0.019 0.000 1.731 86 C CB -1.296 26.508 27.740 0.106 0.000 1.852 86 C HN 0.685 nan 8.230 nan 0.000 0.566 87 Y N -0.171 120.148 120.300 0.031 0.000 2.562 87 Y HA 0.857 5.407 4.550 -0.001 0.000 0.343 87 Y C -0.275 175.641 175.900 0.025 0.000 1.025 87 Y CA -1.099 57.016 58.100 0.024 0.000 1.082 87 Y CB 0.860 39.331 38.460 0.018 0.000 1.264 87 Y HN 0.234 nan 8.280 nan 0.000 0.478 88 A N 1.348 124.290 122.820 0.202 0.000 2.515 88 A HA 0.714 5.033 4.320 -0.001 0.000 0.296 88 A C -1.575 176.103 177.584 0.157 0.000 1.094 88 A CA -0.825 51.291 52.037 0.131 0.000 0.718 88 A CB 2.084 21.124 19.000 0.068 0.000 1.307 88 A HN 0.868 nan 8.150 nan 0.000 0.408 89 E N 0.877 121.155 120.200 0.131 0.000 2.292 89 E HA 0.540 4.889 4.350 -0.001 0.000 0.272 89 E C -1.390 175.269 176.600 0.098 0.000 0.881 89 E CA -0.519 55.944 56.400 0.105 0.000 0.754 89 E CB 1.439 31.199 29.700 0.100 0.000 1.201 89 E HN 0.571 nan 8.360 nan 0.000 0.425 90 K N 2.915 123.370 120.400 0.091 0.000 2.328 90 K HA 0.536 4.856 4.320 -0.001 0.000 0.246 90 K C -1.108 175.547 176.600 0.092 0.000 0.955 90 K CA -1.036 55.321 56.287 0.116 0.000 0.817 90 K CB 2.055 34.640 32.500 0.143 0.000 1.208 90 K HN 0.361 nan 8.250 nan 0.000 0.432 91 I N 2.154 122.791 120.570 0.112 0.000 2.465 91 I HA 0.430 4.600 4.170 -0.001 0.000 0.291 91 I C -1.420 174.847 176.117 0.251 0.000 1.014 91 I CA -0.467 60.848 61.300 0.025 0.000 1.093 91 I CB 1.420 39.264 38.000 -0.261 0.000 1.267 91 I HN 0.611 nan 8.210 nan 0.000 0.431 92 M N 6.359 126.152 119.600 0.321 0.000 2.593 92 M HA 0.426 4.905 4.480 -0.001 0.000 0.290 92 M C -1.263 175.439 176.300 0.671 0.000 1.244 92 M CA -0.620 54.995 55.300 0.524 0.000 0.857 92 M CB 2.327 35.157 32.600 0.383 0.000 1.738 92 M HN 0.528 nan 8.290 nan 0.000 0.461 93 H N 0.813 120.195 119.070 0.519 0.000 2.646 93 H HA 0.655 5.211 4.556 -0.001 0.000 0.328 93 H C -1.932 173.526 175.328 0.216 0.000 0.998 93 H CA -0.786 55.489 56.048 0.378 0.000 1.225 93 H CB 1.148 31.065 29.762 0.258 0.000 1.457 93 H HN 0.447 nan 8.280 nan 0.000 0.505 94 V N 6.906 127.030 119.914 0.351 0.000 2.328 94 V HA 0.282 4.402 4.120 -0.001 0.000 0.278 94 V C 0.320 176.447 176.094 0.054 0.000 1.021 94 V CA -0.633 61.782 62.300 0.191 0.000 0.838 94 V CB 1.041 33.044 31.823 0.300 0.000 0.999 94 V HN 0.798 nan 8.190 nan 0.000 0.447 95 R N 2.514 122.925 120.500 -0.149 0.000 2.539 95 R HA 0.167 4.506 4.340 -0.001 0.000 0.275 95 R C 0.291 176.571 176.300 -0.033 0.000 1.077 95 R CA -0.580 55.416 56.100 -0.174 0.000 1.097 95 R CB 0.449 30.580 30.300 -0.281 0.000 1.018 95 R HN 0.690 nan 8.270 nan 0.000 0.483 96 D N 1.763 122.165 120.400 0.004 0.000 2.772 96 D HA -0.160 4.480 4.640 -0.001 0.000 0.227 96 D C 0.553 176.874 176.300 0.035 0.000 1.114 96 D CA 1.524 55.559 54.000 0.057 0.000 0.832 96 D CB 0.445 41.274 40.800 0.048 0.000 1.154 96 D HN 0.699 nan 8.370 nan 0.000 0.514 97 A N 3.264 126.142 122.820 0.096 0.000 3.153 97 A HA -0.305 4.014 4.320 -0.001 0.000 0.265 97 A C 0.787 178.335 177.584 -0.059 0.000 1.212 97 A CA 1.563 53.622 52.037 0.037 0.000 1.018 97 A CB -1.927 17.059 19.000 -0.022 0.000 1.130 97 A HN 0.732 nan 8.150 nan 0.000 0.873 98 Q N 0.257 120.033 119.800 -0.039 0.000 2.288 98 Q HA 0.508 4.848 4.340 -0.001 0.000 0.258 98 Q C -0.593 175.374 176.000 -0.054 0.000 0.957 98 Q CA -0.145 55.577 55.803 -0.136 0.000 0.919 98 Q CB 0.837 29.460 28.738 -0.191 0.000 1.185 98 Q HN 0.514 nan 8.270 nan 0.000 0.408 99 V N 3.920 123.701 119.914 -0.222 0.000 2.435 99 V HA 0.256 4.375 4.120 -0.001 0.000 0.290 99 V C -0.089 175.888 176.094 -0.195 0.000 1.030 99 V CA -0.575 61.628 62.300 -0.162 0.000 0.881 99 V CB 1.877 33.467 31.823 -0.388 0.000 0.983 99 V HN 0.817 nan 8.190 nan 0.000 0.445 100 T N 8.187 122.561 114.554 -0.300 0.000 2.728 100 T HA 0.320 4.669 4.350 -0.001 0.000 0.296 100 T C -2.433 171.991 174.700 -0.460 0.000 0.940 100 T CA -0.907 60.836 62.100 -0.594 0.000 1.013 100 T CB 1.189 69.501 68.868 -0.926 0.000 0.912 100 T HN 0.436 nan 8.240 nan 0.000 0.484 101 P HA 0.115 nan 4.420 nan 0.000 0.269 101 P C -0.026 177.278 177.300 0.006 0.000 1.217 101 P CA -0.676 62.297 63.100 -0.211 0.000 0.783 101 P CB 0.416 31.926 31.700 -0.316 0.000 0.898 102 M N 3.812 123.420 119.600 0.013 0.000 2.284 102 M HA 0.099 4.579 4.480 -0.001 0.000 0.351 102 M C 0.006 176.326 176.300 0.035 0.000 1.443 102 M CA 1.034 56.328 55.300 -0.010 0.000 1.031 102 M CB -0.764 31.751 32.600 -0.141 0.000 1.893 102 M HN 0.463 nan 8.290 nan 0.000 0.456 103 H N 3.639 122.582 119.070 -0.211 0.000 3.064 103 H HA 0.528 5.084 4.556 -0.001 0.000 0.352 103 H C -1.962 173.021 175.328 -0.576 0.000 1.260 103 H CA -1.085 54.665 56.048 -0.496 0.000 1.160 103 H CB 0.318 29.350 29.762 -1.217 0.000 1.879 103 H HN 0.630 nan 8.280 nan 0.000 0.544 104 F N -0.010 119.516 119.950 -0.707 0.000 2.618 104 F HA 0.643 5.169 4.527 -0.001 0.000 0.332 104 F C -0.890 174.411 175.800 -0.833 0.000 1.061 104 F CA -1.126 56.381 58.000 -0.822 0.000 0.974 104 F CB 1.322 39.816 39.000 -0.842 0.000 1.310 104 F HN 0.475 nan 8.300 nan 0.000 0.491 105 H N 0.135 119.295 119.070 0.149 0.000 2.472 105 H HA 0.153 4.708 4.556 -0.001 0.000 0.338 105 H C -0.411 174.968 175.328 0.085 0.000 1.133 105 H CA -0.708 55.388 56.048 0.080 0.000 1.216 105 H CB 1.366 31.231 29.762 0.172 0.000 1.497 105 H HN 0.922 nan 8.280 nan 0.000 0.500 106 W N 1.315 122.848 121.300 0.388 0.000 2.388 106 W HA 0.004 4.664 4.660 -0.001 0.000 0.294 106 W C 2.501 179.124 176.519 0.174 0.000 1.212 106 W CA 0.600 58.100 57.345 0.259 0.000 1.271 106 W CB 0.416 30.002 29.460 0.210 0.000 1.126 106 W HN 0.448 nan 8.180 nan 0.000 0.535 107 R N 0.160 120.890 120.500 0.383 0.000 2.302 107 R HA 0.097 4.436 4.340 -0.001 0.000 0.187 107 R C 0.536 176.943 176.300 0.178 0.000 0.904 107 R CA -0.153 56.094 56.100 0.246 0.000 1.105 107 R CB -0.186 30.247 30.300 0.221 0.000 1.239 107 R HN -0.179 nan 8.270 nan 0.000 0.620 108 K N 2.089 122.594 120.400 0.175 0.000 2.451 108 K HA -0.020 4.300 4.320 -0.001 0.000 0.280 108 K C -0.565 176.089 176.600 0.091 0.000 1.020 108 K CA 0.073 56.406 56.287 0.075 0.000 1.008 108 K CB 0.635 33.083 32.500 -0.087 0.000 0.917 108 K HN 0.016 nan 8.250 nan 0.000 0.478 109 R N 3.637 124.173 120.500 0.060 0.000 2.346 109 R HA 0.138 4.477 4.340 -0.001 0.000 0.311 109 R C -1.068 175.244 176.300 0.021 0.000 0.983 109 R CA -0.505 55.623 56.100 0.046 0.000 0.880 109 R CB 0.885 31.208 30.300 0.038 0.000 1.100 109 R HN 0.817 nan 8.270 nan 0.000 0.453 110 E N 2.564 122.766 120.200 0.004 0.000 2.292 110 E HA 0.279 4.628 4.350 -0.001 0.000 0.272 110 E C -1.538 175.039 176.600 -0.038 0.000 0.881 110 E CA -1.095 55.298 56.400 -0.012 0.000 0.754 110 E CB 1.953 31.649 29.700 -0.006 0.000 1.201 110 E HN 0.375 nan 8.360 nan 0.000 0.425 111 D N 2.803 123.183 120.400 -0.033 0.000 2.317 111 D HA 0.348 4.987 4.640 -0.001 0.000 0.234 111 D C -0.525 175.736 176.300 -0.065 0.000 1.112 111 D CA -0.235 53.733 54.000 -0.052 0.000 0.840 111 D CB 1.036 41.811 40.800 -0.041 0.000 1.078 111 D HN 0.377 nan 8.370 nan 0.000 0.486 112 I N 3.319 123.827 120.570 -0.103 0.000 2.331 112 I HA 0.352 4.521 4.170 -0.001 0.000 0.292 112 I C -0.094 175.942 176.117 -0.135 0.000 0.998 112 I CA -0.552 60.661 61.300 -0.145 0.000 1.267 112 I CB 0.876 38.735 38.000 -0.236 0.000 1.386 112 I HN 0.139 nan 8.210 nan 0.000 0.476 113 I N 5.927 126.425 120.570 -0.119 0.000 2.466 113 I HA 0.239 4.409 4.170 -0.001 0.000 0.289 113 I C -0.133 175.931 176.117 -0.088 0.000 1.026 113 I CA -0.668 60.578 61.300 -0.090 0.000 1.078 113 I CB 1.766 39.728 38.000 -0.064 0.000 1.249 113 I HN 0.465 nan 8.210 nan 0.000 0.429 114 N N 5.951 124.603 118.700 -0.079 0.000 2.439 114 N HA 0.184 4.924 4.740 -0.001 0.000 0.243 114 N C 0.609 176.096 175.510 -0.038 0.000 1.088 114 N CA 0.048 53.065 53.050 -0.056 0.000 0.940 114 N CB 0.695 39.151 38.487 -0.052 0.000 1.180 114 N HN 0.513 nan 8.380 nan 0.000 0.505 115 R N 1.809 122.286 120.500 -0.039 0.000 2.299 115 R HA 0.196 4.535 4.340 -0.001 0.000 0.197 115 R C 0.548 176.829 176.300 -0.031 0.000 0.971 115 R CA 0.285 56.359 56.100 -0.044 0.000 1.030 115 R CB 0.234 30.492 30.300 -0.069 0.000 0.932 115 R HN 0.657 nan 8.270 nan 0.000 0.477 116 G N -1.612 107.175 108.800 -0.022 0.000 2.350 116 G HA2 0.350 4.310 3.960 -0.001 0.000 0.304 116 G HA3 0.350 4.310 3.960 -0.001 0.000 0.304 116 G C -0.319 174.620 174.900 0.064 0.000 1.421 116 G CA -0.424 44.700 45.100 0.040 0.000 0.934 116 G HN 0.299 nan 8.290 nan 0.000 0.632 117 G N -0.944 107.999 108.800 0.238 0.000 2.601 117 G HA2 0.462 4.421 3.960 -0.001 0.000 0.224 117 G HA3 0.462 4.421 3.960 -0.001 0.000 0.224 117 G C 1.109 176.149 174.900 0.234 0.000 1.171 117 G CA 1.066 46.365 45.100 0.331 0.000 1.009 117 G HN 2.327 nan 8.290 nan 0.000 0.589 118 G N 0.029 108.969 108.800 0.234 0.000 2.514 118 G HA2 0.459 4.418 3.960 -0.001 0.000 0.245 118 G HA3 0.459 4.418 3.960 -0.001 0.000 0.245 118 G C -0.128 174.840 174.900 0.113 0.000 1.488 118 G CA 0.318 45.542 45.100 0.207 0.000 1.063 118 G HN 0.837 nan 8.290 nan 0.000 0.557 119 N N -0.523 118.216 118.700 0.064 0.000 2.372 119 N HA 0.371 5.111 4.740 -0.001 0.000 0.291 119 N C -1.307 174.169 175.510 -0.057 0.000 1.024 119 N CA -0.478 52.542 53.050 -0.049 0.000 0.873 119 N CB 2.280 40.655 38.487 -0.187 0.000 1.206 119 N HN 0.220 nan 8.380 nan 0.000 0.486 120 L N 3.434 124.600 121.223 -0.094 0.000 2.264 120 L HA 0.450 4.790 4.340 -0.001 0.000 0.289 120 L C -0.757 175.959 176.870 -0.257 0.000 1.044 120 L CA -0.429 54.330 54.840 -0.135 0.000 0.807 120 L CB 0.423 42.405 42.059 -0.128 0.000 1.192 120 L HN 0.370 nan 8.230 nan 0.000 0.425 121 I N 6.453 126.750 120.570 -0.454 0.000 2.331 121 I HA 0.339 4.508 4.170 -0.001 0.000 0.292 121 I C -0.286 175.381 176.117 -0.749 0.000 0.998 121 I CA -0.508 60.376 61.300 -0.693 0.000 1.267 121 I CB 1.367 38.728 38.000 -1.065 0.000 1.386 121 I HN 0.206 nan 8.210 nan 0.000 0.476 122 V N 6.117 125.757 119.914 -0.457 0.000 2.444 122 V HA 0.349 4.468 4.120 -0.001 0.000 0.294 122 V C 0.079 176.055 176.094 -0.197 0.000 1.022 122 V CA -0.772 61.384 62.300 -0.240 0.000 0.850 122 V CB 2.004 33.762 31.823 -0.108 0.000 0.992 122 V HN 0.732 nan 8.190 nan 0.000 0.426 123 E N 4.917 125.071 120.200 -0.078 0.000 2.175 123 E HA 0.693 5.043 4.350 -0.001 0.000 0.278 123 E C -1.551 175.104 176.600 0.092 0.000 0.969 123 E CA -0.555 55.864 56.400 0.032 0.000 0.796 123 E CB 1.339 31.201 29.700 0.271 0.000 1.104 123 E HN 0.620 nan 8.360 nan 0.000 0.395 124 L N 4.538 125.719 121.223 -0.070 0.000 2.386 124 L HA 0.609 4.948 4.340 -0.001 0.000 0.271 124 L C -1.298 175.459 176.870 -0.188 0.000 0.993 124 L CA -0.875 53.966 54.840 0.002 0.000 0.819 124 L CB 1.389 43.441 42.059 -0.011 0.000 1.294 124 L HN 0.598 nan 8.230 nan 0.000 0.414 125 W N 1.041 122.424 121.300 0.138 0.000 3.138 125 W HA 0.426 5.086 4.660 -0.001 0.000 0.331 125 W C -0.247 176.369 176.519 0.161 0.000 1.166 125 W CA -0.537 56.889 57.345 0.135 0.000 1.212 125 W CB 1.183 30.720 29.460 0.128 0.000 1.399 125 W HN 0.296 nan 8.180 nan 0.000 0.514 126 N N 1.351 120.244 118.700 0.322 0.000 2.453 126 N HA 0.405 5.144 4.740 -0.001 0.000 0.253 126 N C -0.229 175.439 175.510 0.263 0.000 1.252 126 N CA 0.093 53.259 53.050 0.194 0.000 0.917 126 N CB 0.876 39.427 38.487 0.106 0.000 1.117 126 N HN 0.524 nan 8.380 nan 0.000 0.442 127 A N 0.809 123.673 122.820 0.072 0.000 2.309 127 A HA 0.323 4.643 4.320 -0.001 0.000 0.298 127 A C 0.116 177.724 177.584 0.039 0.000 1.165 127 A CA -0.760 51.328 52.037 0.085 0.000 0.821 127 A CB 0.267 19.078 19.000 -0.315 0.000 1.102 127 A HN 0.732 nan 8.150 nan 0.000 0.500 128 D N 0.987 121.447 120.400 0.100 0.000 2.478 128 D HA 0.225 4.864 4.640 -0.001 0.000 0.274 128 D C 1.320 177.648 176.300 0.046 0.000 1.234 128 D CA 0.193 54.230 54.000 0.061 0.000 1.069 128 D CB 0.032 40.874 40.800 0.071 0.000 1.113 128 D HN 0.387 nan 8.370 nan 0.000 0.571 129 S N -1.099 114.626 115.700 0.042 0.000 2.447 129 S HA -0.141 4.328 4.470 -0.001 0.000 0.233 129 S C 0.989 175.630 174.600 0.068 0.000 1.006 129 S CA 0.317 58.543 58.200 0.044 0.000 0.957 129 S CB -0.584 62.637 63.200 0.036 0.000 0.773 129 S HN 0.467 nan 8.310 nan 0.000 0.507 130 N N 1.689 120.435 118.700 0.077 0.000 2.398 130 N HA 0.061 4.800 4.740 -0.001 0.000 0.188 130 N C -0.305 175.287 175.510 0.137 0.000 1.122 130 N CA 0.634 53.740 53.050 0.092 0.000 0.866 130 N CB -0.218 38.313 38.487 0.073 0.000 0.970 130 N HN 0.620 nan 8.380 nan 0.000 0.462 131 E N -0.526 119.769 120.200 0.159 0.000 2.791 131 E HA -0.196 4.153 4.350 -0.001 0.000 0.271 131 E C -0.373 176.452 176.600 0.374 0.000 1.044 131 E CA 0.568 57.124 56.400 0.260 0.000 0.814 131 E CB -0.829 28.994 29.700 0.205 0.000 1.400 131 E HN 0.330 nan 8.360 nan 0.000 0.423 132 Q N 0.247 120.187 119.800 0.232 0.000 2.169 132 Q HA 0.307 4.647 4.340 -0.001 0.000 0.234 132 Q C 0.530 176.610 176.000 0.133 0.000 0.980 132 Q CA 0.062 55.940 55.803 0.126 0.000 0.941 132 Q CB 0.790 29.545 28.738 0.028 0.000 1.199 132 Q HN 0.267 nan 8.270 nan 0.000 0.496 133 T N -1.732 112.750 114.554 -0.121 0.000 2.814 133 T HA 0.605 4.955 4.350 -0.001 0.000 0.297 133 T C 0.062 174.780 174.700 0.030 0.000 0.956 133 T CA -0.647 61.371 62.100 -0.137 0.000 1.123 133 T CB 0.656 69.021 68.868 -0.839 0.000 0.902 133 T HN 0.537 nan 8.240 nan 0.000 0.528 134 A N 2.563 125.513 122.820 0.216 0.000 2.264 134 A HA 0.488 4.807 4.320 -0.001 0.000 0.304 134 A C 0.930 178.693 177.584 0.298 0.000 1.100 134 A CA -0.832 51.325 52.037 0.200 0.000 0.839 134 A CB 0.420 19.514 19.000 0.157 0.000 1.121 134 A HN 0.875 nan 8.150 nan 0.000 0.496 135 D N 0.332 120.855 120.400 0.204 0.000 2.339 135 D HA 0.058 4.697 4.640 -0.001 0.000 0.217 135 D C 0.692 177.071 176.300 0.132 0.000 1.050 135 D CA 0.659 54.780 54.000 0.202 0.000 0.856 135 D CB 0.065 40.952 40.800 0.145 0.000 0.922 135 D HN 0.553 nan 8.370 nan 0.000 0.518 136 S N 0.352 116.122 115.700 0.116 0.000 2.603 136 S HA 0.142 4.611 4.470 -0.001 0.000 0.268 136 S C 0.156 174.786 174.600 0.050 0.000 1.317 136 S CA -0.846 57.395 58.200 0.069 0.000 1.012 136 S CB 1.579 64.814 63.200 0.058 0.000 0.926 136 S HN -0.161 nan 8.310 nan 0.000 0.539 137 D N 1.081 121.494 120.400 0.022 0.000 2.423 137 D HA 0.265 4.904 4.640 -0.001 0.000 0.238 137 D C 0.434 176.736 176.300 0.005 0.000 1.142 137 D CA -0.075 53.926 54.000 0.002 0.000 0.884 137 D CB 0.321 41.113 40.800 -0.013 0.000 1.199 137 D HN 0.661 nan 8.370 nan 0.000 0.438 138 I N -1.864 118.706 120.570 0.001 0.000 2.488 138 I HA 0.496 4.665 4.170 -0.001 0.000 0.299 138 I C -0.495 175.621 176.117 -0.002 0.000 0.984 138 I CA -0.454 60.851 61.300 0.009 0.000 1.250 138 I CB 1.765 39.773 38.000 0.013 0.000 1.389 138 I HN -0.015 nan 8.210 nan 0.000 0.488 139 T N 5.922 120.472 114.554 -0.006 0.000 2.809 139 T HA 0.617 4.967 4.350 -0.001 0.000 0.284 139 T C -0.276 174.421 174.700 -0.005 0.000 0.992 139 T CA -0.502 61.585 62.100 -0.021 0.000 0.957 139 T CB 1.532 70.382 68.868 -0.030 0.000 0.942 139 T HN 0.654 nan 8.240 nan 0.000 0.439 140 V N 0.579 120.495 119.914 0.005 0.000 3.078 140 V HA 0.887 5.006 4.120 -0.001 0.000 0.311 140 V C -0.849 175.246 176.094 0.001 0.000 1.138 140 V CA -1.080 61.224 62.300 0.008 0.000 1.007 140 V CB 2.004 33.841 31.823 0.023 0.000 1.045 140 V HN 0.543 nan 8.190 nan 0.000 0.432 141 V N 2.982 122.891 119.914 -0.009 0.000 2.384 141 V HA 0.549 4.669 4.120 -0.001 0.000 0.287 141 V C -0.336 175.748 176.094 -0.017 0.000 1.020 141 V CA -0.242 62.050 62.300 -0.013 0.000 0.850 141 V CB 1.314 33.126 31.823 -0.018 0.000 0.987 141 V HN 0.759 nan 8.190 nan 0.000 0.436 142 I N 4.071 124.633 120.570 -0.013 0.000 2.354 142 I HA 0.390 4.560 4.170 -0.001 0.000 0.286 142 I C -0.000 176.102 176.117 -0.024 0.000 1.007 142 I CA -0.396 60.891 61.300 -0.023 0.000 1.167 142 I CB 1.218 39.208 38.000 -0.017 0.000 1.320 142 I HN 0.644 nan 8.210 nan 0.000 0.458 143 D N 5.794 126.175 120.400 -0.031 0.000 2.686 143 D HA -0.215 4.425 4.640 -0.001 0.000 0.235 143 D C 1.158 177.444 176.300 -0.024 0.000 1.160 143 D CA 1.413 55.395 54.000 -0.029 0.000 0.645 143 D CB -0.733 40.050 40.800 -0.030 0.000 1.039 143 D HN 1.153 nan 8.370 nan 0.000 0.423 144 G N -0.836 107.950 108.800 -0.023 0.000 2.205 144 G HA2 -0.370 3.590 3.960 -0.001 0.000 0.261 144 G HA3 -0.370 3.590 3.960 -0.001 0.000 0.261 144 G C 0.606 175.494 174.900 -0.019 0.000 0.980 144 G CA 0.355 45.443 45.100 -0.021 0.000 0.632 144 G HN 0.784 nan 8.290 nan 0.000 0.533 145 C N 2.470 121.759 119.300 -0.017 0.000 2.225 145 C HA 0.711 5.170 4.460 -0.001 0.000 0.328 145 C C 1.141 176.121 174.990 -0.016 0.000 1.187 145 C CA -0.990 58.018 59.018 -0.016 0.000 1.665 145 C CB -0.559 27.174 27.740 -0.012 0.000 2.253 145 C HN 0.501 nan 8.230 nan 0.000 0.497 146 R N 4.977 125.463 120.500 -0.023 0.000 2.389 146 R HA 0.416 4.755 4.340 -0.001 0.000 0.295 146 R C -0.200 176.071 176.300 -0.049 0.000 1.075 146 R CA 0.282 56.364 56.100 -0.030 0.000 1.005 146 R CB 0.504 30.785 30.300 -0.031 0.000 0.987 146 R HN 0.926 nan 8.270 nan 0.000 0.452 147 Q N 2.948 122.709 119.800 -0.065 0.000 2.435 147 Q HA 0.341 4.680 4.340 -0.001 0.000 0.282 147 Q C -1.727 174.132 176.000 -0.235 0.000 1.020 147 Q CA -1.196 54.514 55.803 -0.156 0.000 0.820 147 Q CB 2.072 30.729 28.738 -0.136 0.000 1.436 147 Q HN 0.394 nan 8.270 nan 0.000 0.395 148 K N 1.035 121.211 120.400 -0.373 0.000 2.207 148 K HA 0.503 4.822 4.320 -0.001 0.000 0.255 148 K C -1.314 174.944 176.600 -0.571 0.000 0.941 148 K CA -0.432 55.666 56.287 -0.315 0.000 0.825 148 K CB 1.128 33.521 32.500 -0.178 0.000 1.119 148 K HN 0.641 nan 8.250 nan 0.000 0.430 149 H N 0.517 119.554 119.070 -0.055 0.000 2.980 149 H HA 0.202 4.758 4.556 -0.001 0.000 0.367 149 H C -0.635 174.642 175.328 -0.084 0.000 1.206 149 H CA -0.745 55.261 56.048 -0.071 0.000 1.126 149 H CB 1.893 31.603 29.762 -0.086 0.000 1.838 149 H HN 0.589 nan 8.280 nan 0.000 0.552 150 T N 1.157 115.740 114.554 0.049 0.000 2.932 150 T HA 0.209 4.558 4.350 -0.001 0.000 0.312 150 T C 0.739 175.355 174.700 -0.140 0.000 1.071 150 T CA -0.129 61.947 62.100 -0.039 0.000 1.128 150 T CB 0.265 69.105 68.868 -0.047 0.000 0.984 150 T HN 0.641 nan 8.240 nan 0.000 0.549 151 A N 2.015 124.738 122.820 -0.162 0.000 2.580 151 A HA 0.428 4.747 4.320 -0.001 0.000 0.244 151 A C 1.665 178.722 177.584 -0.878 0.000 1.045 151 A CA 0.297 52.126 52.037 -0.348 0.000 0.761 151 A CB -1.077 17.889 19.000 -0.057 0.000 0.962 151 A HN 1.814 nan 8.150 nan 0.000 0.512 152 G N 2.166 110.040 108.800 -1.543 0.000 2.148 152 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.254 152 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.254 152 G C 0.503 175.002 174.900 -0.669 0.000 0.981 152 G CA 0.403 44.411 45.100 -1.819 0.000 0.670 152 G HN 1.289 nan 8.290 nan 0.000 0.528 153 S N 0.450 115.872 115.700 -0.463 0.000 2.558 153 S HA 0.292 4.761 4.470 -0.001 0.000 0.293 153 S C 0.543 175.006 174.600 -0.228 0.000 1.292 153 S CA 0.383 58.420 58.200 -0.272 0.000 1.063 153 S CB 0.715 63.770 63.200 -0.240 0.000 0.831 153 S HN 0.512 nan 8.310 nan 0.000 0.499 154 Q N 2.428 122.130 119.800 -0.164 0.000 2.372 154 Q HA 0.452 4.792 4.340 -0.001 0.000 0.259 154 Q C -0.999 174.885 176.000 -0.194 0.000 0.993 154 Q CA -0.243 55.477 55.803 -0.137 0.000 0.854 154 Q CB 1.096 29.825 28.738 -0.014 0.000 1.231 154 Q HN 0.523 nan 8.270 nan 0.000 0.462 155 L N 2.208 123.292 121.223 -0.233 0.000 2.317 155 L HA 0.568 4.907 4.340 -0.001 0.000 0.281 155 L C -0.034 176.701 176.870 -0.224 0.000 1.024 155 L CA -0.754 53.942 54.840 -0.239 0.000 0.810 155 L CB 1.640 43.550 42.059 -0.249 0.000 1.240 155 L HN 0.408 nan 8.230 nan 0.000 0.427 156 R N 3.611 123.995 120.500 -0.194 0.000 2.229 156 R HA 0.542 4.882 4.340 -0.001 0.000 0.328 156 R C -1.350 174.856 176.300 -0.155 0.000 1.009 156 R CA -0.536 55.452 56.100 -0.187 0.000 0.864 156 R CB 0.703 30.898 30.300 -0.175 0.000 1.085 156 R HN 0.615 nan 8.270 nan 0.000 0.453 157 L N 3.718 124.849 121.223 -0.153 0.000 2.265 157 L HA 0.323 4.662 4.340 -0.001 0.000 0.289 157 L C 0.010 176.820 176.870 -0.099 0.000 1.033 157 L CA -0.489 54.280 54.840 -0.119 0.000 0.814 157 L CB 1.817 43.801 42.059 -0.124 0.000 1.203 157 L HN 0.680 nan 8.230 nan 0.000 0.423 158 S N 3.703 119.356 115.700 -0.078 0.000 2.669 158 S HA 0.372 4.841 4.470 -0.001 0.000 0.270 158 S C -2.317 172.264 174.600 -0.033 0.000 1.225 158 S CA -1.099 57.068 58.200 -0.055 0.000 0.991 158 S CB 0.949 64.120 63.200 -0.048 0.000 0.987 158 S HN 0.377 nan 8.310 nan 0.000 0.552 159 P HA 0.136 nan 4.420 nan 0.000 0.262 159 P C 0.838 178.132 177.300 -0.011 0.000 1.182 159 P CA 1.292 64.393 63.100 0.002 0.000 0.761 159 P CB 0.115 31.834 31.700 0.031 0.000 0.795 160 G N 1.940 110.729 108.800 -0.018 0.000 2.258 160 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.233 160 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.233 160 G C 0.034 174.913 174.900 -0.034 0.000 1.006 160 G CA -0.342 44.744 45.100 -0.024 0.000 0.620 160 G HN 0.545 nan 8.290 nan 0.000 0.511 161 E N 0.893 121.068 120.200 -0.042 0.000 2.319 161 E HA 0.583 4.932 4.350 -0.001 0.000 0.268 161 E C 0.167 176.730 176.600 -0.062 0.000 1.050 161 E CA 0.278 56.648 56.400 -0.050 0.000 0.878 161 E CB 1.523 31.189 29.700 -0.056 0.000 1.066 161 E HN 0.602 nan 8.360 nan 0.000 0.406 162 S N 1.737 117.400 115.700 -0.062 0.000 2.579 162 S HA 0.661 5.131 4.470 -0.001 0.000 0.272 162 S C -0.876 173.683 174.600 -0.069 0.000 1.141 162 S CA -0.933 57.224 58.200 -0.072 0.000 0.843 162 S CB 1.342 64.505 63.200 -0.062 0.000 1.122 162 S HN 0.525 nan 8.310 nan 0.000 0.468 163 I N 1.011 121.532 120.570 -0.081 0.000 2.582 163 I HA 0.585 4.754 4.170 -0.001 0.000 0.292 163 I C -0.983 175.089 176.117 -0.074 0.000 1.066 163 I CA -0.779 60.477 61.300 -0.074 0.000 1.053 163 I CB 1.671 39.620 38.000 -0.085 0.000 1.241 163 I HN 1.054 nan 8.210 nan 0.000 0.421 164 C N 8.405 127.671 119.300 -0.056 0.000 2.325 164 C HA 0.538 4.997 4.460 -0.001 0.000 0.347 164 C C -0.236 174.719 174.990 -0.058 0.000 1.263 164 C CA -0.621 58.366 59.018 -0.051 0.000 1.806 164 C CB -0.910 26.810 27.740 -0.033 0.000 2.405 164 C HN 0.652 nan 8.230 nan 0.000 0.537 165 L N 9.207 130.382 121.223 -0.080 0.000 2.277 165 L HA 0.413 4.752 4.340 -0.001 0.000 0.284 165 L C -2.004 174.848 176.870 -0.031 0.000 1.028 165 L CA -1.560 53.225 54.840 -0.091 0.000 0.835 165 L CB 1.049 42.959 42.059 -0.249 0.000 1.215 165 L HN 0.485 nan 8.230 nan 0.000 0.425 166 P HA 0.221 nan 4.420 nan 0.000 0.274 166 P C -2.529 174.786 177.300 0.025 0.000 1.237 166 P CA -1.624 61.480 63.100 0.007 0.000 0.793 166 P CB -0.299 31.396 31.700 -0.008 0.000 0.977 167 P HA 0.009 nan 4.420 nan 0.000 0.267 167 P C 0.990 178.228 177.300 -0.104 0.000 1.200 167 P CA 1.070 64.199 63.100 0.049 0.000 0.772 167 P CB -0.043 31.707 31.700 0.084 0.000 0.855 168 G N 0.903 109.538 108.800 -0.273 0.000 2.225 168 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.254 168 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.254 168 G C -0.207 174.335 174.900 -0.596 0.000 0.988 168 G CA 0.054 44.681 45.100 -0.788 0.000 0.625 168 G HN 0.615 nan 8.290 nan 0.000 0.527 169 L N 1.808 122.914 121.223 -0.194 0.000 2.315 169 L HA 0.692 5.031 4.340 -0.001 0.000 0.283 169 L C 0.139 177.097 176.870 0.147 0.000 1.089 169 L CA -1.402 53.428 54.840 -0.016 0.000 0.833 169 L CB -0.031 42.053 42.059 0.043 0.000 1.170 169 L HN 0.145 nan 8.230 nan 0.000 0.442 170 Y N 5.614 126.019 120.300 0.175 0.000 2.442 170 Y HA 0.298 4.847 4.550 -0.001 0.000 0.330 170 Y C 0.473 176.475 175.900 0.171 0.000 1.129 170 Y CA 0.070 58.258 58.100 0.146 0.000 1.365 170 Y CB 0.172 38.758 38.460 0.209 0.000 1.233 170 Y HN 0.623 nan 8.280 nan 0.000 0.529 171 H N 0.048 119.190 119.070 0.119 0.000 2.851 171 H HA 0.652 5.208 4.556 -0.001 0.000 0.372 171 H C -1.423 173.943 175.328 0.064 0.000 1.158 171 H CA -1.032 55.065 56.048 0.081 0.000 1.159 171 H CB 1.917 31.702 29.762 0.040 0.000 1.757 171 H HN 0.456 nan 8.280 nan 0.000 0.546 172 S N 1.938 117.786 115.700 0.246 0.000 2.548 172 S HA 0.732 5.201 4.470 -0.001 0.000 0.286 172 S C -1.478 173.294 174.600 0.287 0.000 1.098 172 S CA -0.705 57.614 58.200 0.199 0.000 0.930 172 S CB 0.776 64.143 63.200 0.279 0.000 1.070 172 S HN 0.548 nan 8.310 nan 0.000 0.480 173 F N 0.755 120.868 119.950 0.271 0.000 2.626 173 F HA 0.980 5.506 4.527 -0.001 0.000 0.311 173 F C -1.463 174.527 175.800 0.316 0.000 1.088 173 F CA -1.290 56.756 58.000 0.077 0.000 0.949 173 F CB 0.490 39.493 39.000 0.005 0.000 1.322 173 F HN 0.771 nan 8.300 nan 0.000 0.461 174 W N 0.574 122.049 121.300 0.292 0.000 3.137 174 W HA 0.869 5.529 4.660 -0.001 0.000 0.324 174 W C -1.666 174.953 176.519 0.167 0.000 1.253 174 W CA -2.126 55.321 57.345 0.170 0.000 1.183 174 W CB 1.060 30.538 29.460 0.030 0.000 1.424 174 W HN 0.836 nan 8.180 nan 0.000 0.566 175 A N 1.878 124.895 122.820 0.329 0.000 2.451 175 A HA 0.285 4.604 4.320 -0.001 0.000 0.266 175 A C 0.212 177.983 177.584 0.311 0.000 1.119 175 A CA -0.290 51.881 52.037 0.224 0.000 0.786 175 A CB 0.126 19.242 19.000 0.193 0.000 1.061 175 A HN 0.721 nan 8.150 nan 0.000 0.503 176 E N 2.629 122.962 120.200 0.222 0.000 2.558 176 E HA 0.229 4.578 4.350 -0.001 0.000 0.255 176 E C 0.587 177.424 176.600 0.394 0.000 0.968 176 E CA 0.087 56.666 56.400 0.298 0.000 0.939 176 E CB 0.342 30.080 29.700 0.064 0.000 0.921 176 E HN 0.797 nan 8.360 nan 0.000 0.477 177 A N 3.942 126.977 122.820 0.359 0.000 2.548 177 A HA 0.352 4.672 4.320 -0.001 0.000 0.247 177 A C 1.366 179.091 177.584 0.235 0.000 1.067 177 A CA 0.609 52.788 52.037 0.237 0.000 0.757 177 A CB -0.315 18.767 19.000 0.137 0.000 0.996 177 A HN 1.119 nan 8.150 nan 0.000 0.504 178 G N 1.215 110.080 108.800 0.108 0.000 2.253 178 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.251 178 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.251 178 G C 0.474 175.285 174.900 -0.149 0.000 0.998 178 G CA 0.815 45.881 45.100 -0.056 0.000 0.621 178 G HN 0.794 nan 8.290 nan 0.000 0.524 179 F N 2.015 122.007 119.950 0.071 0.000 2.765 179 F HA 0.468 4.994 4.527 -0.001 0.000 0.302 179 F C 1.731 177.586 175.800 0.092 0.000 1.111 179 F CA 1.217 59.262 58.000 0.075 0.000 1.359 179 F CB 0.610 39.652 39.000 0.071 0.000 1.097 179 F HN 0.869 nan 8.300 nan 0.000 0.577 180 G N 0.336 109.261 108.800 0.209 0.000 2.662 180 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.686 180 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.686 180 G C -1.202 173.806 174.900 0.180 0.000 1.271 180 G CA -1.379 43.828 45.100 0.179 0.000 0.816 180 G HN -0.032 nan 8.290 nan 0.000 0.608 181 D N -1.013 119.468 120.400 0.135 0.000 2.419 181 D HA 0.383 5.023 4.640 -0.001 0.000 0.236 181 D C 0.701 177.123 176.300 0.204 0.000 1.165 181 D CA 0.408 54.442 54.000 0.056 0.000 0.882 181 D CB 1.266 41.898 40.800 -0.281 0.000 1.201 181 D HN 0.557 nan 8.370 nan 0.000 0.443 182 V N 1.872 121.914 119.914 0.213 0.000 2.604 182 V HA 0.249 4.369 4.120 -0.001 0.000 0.305 182 V C -0.261 176.052 176.094 0.366 0.000 1.043 182 V CA -1.005 61.455 62.300 0.266 0.000 0.888 182 V CB 1.884 33.807 31.823 0.166 0.000 0.995 182 V HN 0.319 nan 8.190 nan 0.000 0.429 183 L N 6.101 127.494 121.223 0.283 0.000 2.261 183 L HA 0.581 4.921 4.340 -0.001 0.000 0.289 183 L C -0.450 176.479 176.870 0.099 0.000 1.059 183 L CA 0.396 55.370 54.840 0.224 0.000 0.816 183 L CB 1.145 43.099 42.059 -0.174 0.000 1.191 183 L HN 0.467 nan 8.230 nan 0.000 0.431 184 V N 5.111 125.109 119.914 0.140 0.000 2.398 184 V HA 0.713 4.832 4.120 -0.001 0.000 0.286 184 V C 0.710 176.819 176.094 0.025 0.000 1.026 184 V CA -0.336 61.987 62.300 0.039 0.000 0.868 184 V CB 1.320 33.148 31.823 0.007 0.000 0.982 184 V HN 0.886 nan 8.190 nan 0.000 0.443 185 G N 2.990 111.774 108.800 -0.026 0.000 2.389 185 G HA2 0.651 4.610 3.960 -0.001 0.000 0.328 185 G HA3 0.651 4.610 3.960 -0.001 0.000 0.328 185 G C -0.920 173.969 174.900 -0.019 0.000 1.133 185 G CA -0.336 44.751 45.100 -0.022 0.000 0.891 185 G HN 0.700 nan 8.290 nan 0.000 0.485 186 E N 0.848 121.055 120.200 0.012 0.000 2.241 186 E HA 0.490 4.839 4.350 -0.001 0.000 0.263 186 E C -1.478 175.138 176.600 0.026 0.000 0.882 186 E CA -0.580 55.830 56.400 0.016 0.000 0.769 186 E CB 2.165 31.900 29.700 0.058 0.000 1.185 186 E HN 0.230 nan 8.360 nan 0.000 0.415 187 V N 3.672 123.594 119.914 0.012 0.000 2.487 187 V HA 0.578 4.698 4.120 -0.001 0.000 0.298 187 V C -0.278 175.834 176.094 0.029 0.000 1.028 187 V CA -0.344 61.971 62.300 0.026 0.000 0.860 187 V CB 1.414 33.237 31.823 0.000 0.000 0.991 187 V HN 0.802 nan 8.190 nan 0.000 0.427 188 S N 2.545 118.281 115.700 0.061 0.000 2.656 188 S HA 0.713 5.182 4.470 -0.001 0.000 0.273 188 S C -0.214 174.439 174.600 0.089 0.000 1.168 188 S CA -0.198 58.035 58.200 0.054 0.000 0.817 188 S CB 1.694 64.914 63.200 0.033 0.000 1.146 188 S HN 1.035 nan 8.310 nan 0.000 0.475 189 S N 0.399 116.142 115.700 0.071 0.000 2.640 189 S HA 0.561 5.030 4.470 -0.001 0.000 0.262 189 S C 0.810 175.449 174.600 0.065 0.000 1.232 189 S CA -0.224 58.026 58.200 0.083 0.000 0.988 189 S CB -0.309 62.935 63.200 0.072 0.000 1.034 189 S HN 1.981 nan 8.310 nan 0.000 0.569 190 V N 0.092 120.040 119.914 0.057 0.000 2.788 190 V HA 0.209 4.328 4.120 -0.001 0.000 0.307 190 V C 0.418 176.542 176.094 0.050 0.000 1.069 190 V CA -0.511 61.816 62.300 0.044 0.000 1.173 190 V CB -0.332 31.515 31.823 0.041 0.000 0.925 190 V HN 0.921 nan 8.190 nan 0.000 0.492 191 N N 2.724 121.454 118.700 0.049 0.000 2.426 191 N HA 0.247 4.986 4.740 -0.001 0.000 0.275 191 N C -1.380 174.183 175.510 0.089 0.000 1.019 191 N CA -0.387 52.694 53.050 0.052 0.000 0.941 191 N CB 1.595 40.114 38.487 0.054 0.000 1.123 191 N HN 0.970 nan 8.380 nan 0.000 0.486 192 D N 2.880 123.348 120.400 0.113 0.000 2.363 192 D HA 0.194 4.833 4.640 -0.001 0.000 0.258 192 D C -0.192 176.203 176.300 0.159 0.000 1.259 192 D CA -0.383 53.711 54.000 0.157 0.000 0.921 192 D CB 0.563 41.484 40.800 0.203 0.000 1.201 192 D HN 0.410 nan 8.370 nan 0.000 0.524 193 D N 1.426 121.904 120.400 0.130 0.000 2.350 193 D HA -0.099 4.540 4.640 -0.001 0.000 0.216 193 D C 0.742 177.057 176.300 0.025 0.000 0.968 193 D CA 0.507 54.552 54.000 0.075 0.000 0.894 193 D CB 0.544 41.351 40.800 0.012 0.000 0.909 193 D HN 0.474 nan 8.370 nan 0.000 0.520 194 D N -0.220 120.194 120.400 0.023 0.000 2.183 194 D HA -0.079 4.560 4.640 -0.001 0.000 0.203 194 D C 1.497 177.568 176.300 -0.381 0.000 0.969 194 D CA 1.042 54.921 54.000 -0.201 0.000 0.842 194 D CB 0.097 40.682 40.800 -0.359 0.000 0.957 194 D HN 0.468 nan 8.370 nan 0.000 0.484 195 H N -1.754 117.420 119.070 0.173 0.000 3.622 195 H HA 0.119 4.674 4.556 -0.001 0.000 0.259 195 H C 0.306 175.809 175.328 0.292 0.000 1.145 195 H CA 0.026 56.188 56.048 0.190 0.000 1.178 195 H CB 1.014 30.860 29.762 0.141 0.000 1.542 195 H HN -0.001 nan 8.280 nan 0.000 0.586 196 D N 0.956 121.590 120.400 0.390 0.000 2.368 196 D HA 0.028 4.667 4.640 -0.001 0.000 0.218 196 D C -0.357 176.206 176.300 0.437 0.000 1.112 196 D CA 0.018 54.301 54.000 0.472 0.000 0.834 196 D CB 0.256 41.270 40.800 0.356 0.000 0.953 196 D HN 0.069 nan 8.370 nan 0.000 0.505 197 N N 0.482 119.350 118.700 0.281 0.000 2.417 197 N HA 0.084 4.823 4.740 -0.001 0.000 0.274 197 N C -1.129 174.295 175.510 -0.142 0.000 0.987 197 N CA -0.345 52.692 53.050 -0.022 0.000 0.912 197 N CB 1.149 39.581 38.487 -0.092 0.000 1.177 197 N HN 0.192 nan 8.380 nan 0.000 0.490 198 H N 3.517 122.204 119.070 -0.638 0.000 2.638 198 H HA 0.280 4.836 4.556 -0.001 0.000 0.303 198 H C -0.852 174.070 175.328 -0.678 0.000 1.034 198 H CA -0.458 55.188 56.048 -0.669 0.000 1.225 198 H CB 0.196 29.175 29.762 -1.305 0.000 1.394 198 H HN 0.322 nan 8.280 nan 0.000 0.477 199 F N 4.642 124.248 119.950 -0.574 0.000 2.412 199 F HA -0.032 4.494 4.527 -0.001 0.000 0.348 199 F C 1.513 177.075 175.800 -0.397 0.000 1.102 199 F CA -0.591 57.201 58.000 -0.346 0.000 1.196 199 F CB 1.021 39.868 39.000 -0.254 0.000 1.144 199 F HN 0.490 nan 8.300 nan 0.000 0.541 200 L N 1.810 123.031 121.223 -0.003 0.000 2.021 200 L HA -0.191 4.148 4.340 -0.001 0.000 0.215 200 L C 0.854 177.667 176.870 -0.095 0.000 1.074 200 L CA 2.035 56.814 54.840 -0.101 0.000 0.760 200 L CB -0.506 41.310 42.059 -0.404 0.000 0.889 200 L HN 0.549 nan 8.230 nan 0.000 0.433 201 Q N 1.389 121.135 119.800 -0.090 0.000 2.243 201 Q HA 0.286 4.625 4.340 -0.001 0.000 0.252 201 Q C -2.167 173.777 176.000 -0.092 0.000 0.909 201 Q CA -2.242 53.502 55.803 -0.099 0.000 0.922 201 Q CB 0.878 29.537 28.738 -0.132 0.000 1.215 201 Q HN 0.197 nan 8.270 nan 0.000 0.427 202 P HA 0.014 nan 4.420 nan 0.000 0.265 202 P C -1.165 176.065 177.300 -0.116 0.000 1.222 202 P CA 0.201 63.256 63.100 -0.075 0.000 0.767 202 P CB 0.101 31.776 31.700 -0.042 0.000 0.801 203 L N 0.354 121.481 121.223 -0.160 0.000 2.582 203 L HA 0.619 4.958 4.340 -0.001 0.000 0.257 203 L C -1.011 175.714 176.870 -0.240 0.000 0.974 203 L CA -0.804 53.894 54.840 -0.237 0.000 0.851 203 L CB 1.347 43.184 42.059 -0.370 0.000 1.424 203 L HN -0.087 nan 8.230 nan 0.000 0.412 204 D N 1.479 121.774 120.400 -0.175 0.000 2.325 204 D HA 0.216 4.856 4.640 -0.001 0.000 0.251 204 D C 0.781 176.974 176.300 -0.179 0.000 1.196 204 D CA -0.183 53.742 54.000 -0.125 0.000 0.866 204 D CB 2.097 42.861 40.800 -0.061 0.000 1.101 204 D HN 0.636 nan 8.370 nan 0.000 0.476 205 R N 2.789 123.178 120.500 -0.186 0.000 2.115 205 R HA -0.095 4.244 4.340 -0.001 0.000 0.230 205 R C -0.235 175.845 176.300 -0.366 0.000 1.111 205 R CA 1.347 57.290 56.100 -0.263 0.000 0.976 205 R CB -0.233 29.964 30.300 -0.172 0.000 0.870 205 R HN 0.361 nan 8.270 nan 0.000 0.445 206 Y N -0.554 119.705 120.300 -0.068 0.000 2.496 206 Y HA 0.418 4.967 4.550 -0.001 0.000 0.331 206 Y C -0.150 175.701 175.900 -0.082 0.000 1.140 206 Y CA -1.380 56.674 58.100 -0.078 0.000 1.166 206 Y CB 1.130 39.560 38.460 -0.050 0.000 1.249 206 Y HN -0.057 nan 8.280 nan 0.000 0.479 207 N N 0.367 119.132 118.700 0.110 0.000 2.430 207 N HA 0.512 5.252 4.740 -0.001 0.000 0.298 207 N C -1.482 174.034 175.510 0.010 0.000 1.130 207 N CA -0.667 52.399 53.050 0.027 0.000 0.894 207 N CB 1.045 39.530 38.487 -0.004 0.000 1.209 207 N HN 0.339 nan 8.380 nan 0.000 0.503 208 L N 1.652 122.871 121.223 -0.007 0.000 2.436 208 L HA 0.366 4.706 4.340 -0.001 0.000 0.265 208 L C -0.463 176.388 176.870 -0.033 0.000 1.168 208 L CA -0.067 54.759 54.840 -0.023 0.000 0.815 208 L CB 0.456 42.502 42.059 -0.021 0.000 1.109 208 L HN 0.414 nan 8.230 nan 0.000 0.462 209 I N 1.765 122.310 120.570 -0.041 0.000 2.378 209 I HA 0.191 4.360 4.170 -0.001 0.000 0.291 209 I C -0.298 175.795 176.117 -0.040 0.000 0.992 209 I CA -0.820 60.453 61.300 -0.046 0.000 1.154 209 I CB 1.229 39.197 38.000 -0.054 0.000 1.315 209 I HN 0.464 nan 8.210 nan 0.000 0.448 210 D N 6.459 126.836 120.400 -0.039 0.000 2.359 210 D HA 0.023 4.662 4.640 -0.001 0.000 0.250 210 D C 0.059 176.338 176.300 -0.035 0.000 1.264 210 D CA 0.020 54.000 54.000 -0.034 0.000 0.911 210 D CB 0.723 41.504 40.800 -0.033 0.000 1.056 210 D HN 0.258 nan 8.370 nan 0.000 0.499 211 E N 3.411 123.593 120.200 -0.031 0.000 1.999 211 E HA -0.007 4.343 4.350 -0.001 0.000 0.296 211 E C 0.563 177.149 176.600 -0.023 0.000 1.187 211 E CA -0.068 56.315 56.400 -0.027 0.000 1.229 211 E CB 0.196 29.881 29.700 -0.024 0.000 1.131 211 E HN 0.563 nan 8.360 nan 0.000 0.478 212 D N 0.898 121.282 120.400 -0.026 0.000 2.349 212 D HA -0.090 4.550 4.640 -0.001 0.000 0.215 212 D C 0.412 176.700 176.300 -0.020 0.000 1.016 212 D CA 0.259 54.245 54.000 -0.023 0.000 0.870 212 D CB 0.396 41.181 40.800 -0.025 0.000 0.917 212 D HN 0.503 nan 8.370 nan 0.000 0.524 213 E N -0.857 119.331 120.200 -0.020 0.000 2.401 213 E HA 0.467 4.816 4.350 -0.001 0.000 0.280 213 E C -3.216 173.378 176.600 -0.011 0.000 1.039 213 E CA -1.862 54.529 56.400 -0.015 0.000 0.814 213 E CB 0.962 30.650 29.700 -0.019 0.000 1.275 213 E HN -0.284 nan 8.360 nan 0.000 0.448 214 P HA 0.163 nan 4.420 nan 0.000 0.268 214 P C -0.816 176.489 177.300 0.009 0.000 1.204 214 P CA -0.018 63.088 63.100 0.010 0.000 0.768 214 P CB 0.789 32.498 31.700 0.016 0.000 0.842 215 A N 3.331 126.165 122.820 0.023 0.000 2.488 215 A HA 0.033 4.353 4.320 -0.001 0.000 0.249 215 A C 1.112 178.717 177.584 0.035 0.000 1.083 215 A CA 0.092 52.143 52.037 0.022 0.000 0.768 215 A CB -0.097 18.931 19.000 0.046 0.000 1.017 215 A HN 0.609 nan 8.150 nan 0.000 0.496 216 Q N 1.141 120.946 119.800 0.009 0.000 2.269 216 Q HA 0.244 4.583 4.340 -0.001 0.000 0.201 216 Q C -0.213 175.825 176.000 0.063 0.000 0.946 216 Q CA 0.786 56.601 55.803 0.020 0.000 0.877 216 Q CB 0.057 28.782 28.738 -0.021 0.000 0.963 216 Q HN 0.776 nan 8.270 nan 0.000 0.472 217 L N -0.999 120.258 121.223 0.056 0.000 2.341 217 L HA 0.527 4.866 4.340 -0.001 0.000 0.254 217 L C -0.963 175.986 176.870 0.131 0.000 1.040 217 L CA -1.246 53.683 54.840 0.149 0.000 0.837 217 L CB 2.061 44.149 42.059 0.049 0.000 1.425 217 L HN -0.291 nan 8.230 nan 0.000 0.414 218 V N 1.859 121.898 119.914 0.207 0.000 2.483 218 V HA 0.434 4.554 4.120 -0.001 0.000 0.295 218 V C 0.073 176.146 176.094 -0.035 0.000 1.035 218 V CA -0.534 61.747 62.300 -0.031 0.000 0.896 218 V CB 1.759 33.322 31.823 -0.433 0.000 0.986 218 V HN 0.428 nan 8.190 nan 0.000 0.447 219 L N 3.586 124.717 121.223 -0.154 0.000 2.421 219 L HA 0.249 4.588 4.340 -0.001 0.000 0.263 219 L C 1.728 178.304 176.870 -0.489 0.000 1.122 219 L CA -0.569 54.182 54.840 -0.147 0.000 0.804 219 L CB 1.007 43.000 42.059 -0.111 0.000 1.150 219 L HN 1.008 nan 8.230 nan 0.000 0.457 220 C N -0.872 118.226 119.300 -0.336 0.000 2.422 220 C HA -0.066 4.394 4.460 -0.001 0.000 0.286 220 C C 1.722 176.465 174.990 -0.412 0.000 1.412 220 C CA 0.368 59.140 59.018 -0.410 0.000 1.786 220 C CB -1.441 26.282 27.740 -0.027 0.000 1.835 220 C HN 0.965 nan 8.230 nan 0.000 0.533 221 N N 1.811 120.246 118.700 -0.442 0.000 2.270 221 N HA -0.026 4.713 4.740 -0.001 0.000 0.198 221 N C 0.753 176.045 175.510 -0.363 0.000 1.117 221 N CA 0.670 53.439 53.050 -0.469 0.000 0.845 221 N CB -0.710 37.186 38.487 -0.985 0.000 0.980 221 N HN 0.937 nan 8.380 nan 0.000 0.486 222 E N -1.038 118.925 120.200 -0.395 0.000 2.887 222 E HA 0.104 4.453 4.350 -0.001 0.000 0.206 222 E C -0.215 176.316 176.600 -0.116 0.000 0.983 222 E CA -0.619 55.639 56.400 -0.235 0.000 1.141 222 E CB -0.412 29.180 29.700 -0.180 0.000 1.061 222 E HN 0.007 nan 8.360 nan 0.000 0.468 223 Y N 1.503 121.782 120.300 -0.035 0.000 2.439 223 Y HA 0.029 4.579 4.550 -0.001 0.000 0.292 223 Y C 1.914 177.725 175.900 -0.147 0.000 1.130 223 Y CA 0.433 58.520 58.100 -0.021 0.000 1.254 223 Y CB -0.104 38.303 38.460 -0.088 0.000 1.000 223 Y HN 0.050 nan 8.280 nan 0.000 0.554 224 R N 0.711 121.195 120.500 -0.027 0.000 2.178 224 R HA -0.238 4.101 4.340 -0.001 0.000 0.257 224 R C 2.076 178.248 176.300 -0.214 0.000 1.163 224 R CA 1.858 57.889 56.100 -0.114 0.000 0.981 224 R CB -0.760 29.486 30.300 -0.091 0.000 0.878 224 R HN 0.493 nan 8.270 nan 0.000 0.454 225 Q N -0.338 119.250 119.800 -0.354 0.000 2.403 225 Q HA -0.023 4.316 4.340 -0.001 0.000 0.203 225 Q C 0.443 176.093 176.000 -0.583 0.000 0.932 225 Q CA 0.884 56.403 55.803 -0.474 0.000 0.945 225 Q CB 0.266 28.692 28.738 -0.521 0.000 1.045 225 Q HN 0.393 nan 8.270 nan 0.000 0.511 226 F N 1.524 121.348 119.950 -0.209 0.000 2.678 226 F HA 0.292 4.819 4.527 -0.001 0.000 0.305 226 F C 1.047 176.610 175.800 -0.395 0.000 1.090 226 F CA -0.526 57.342 58.000 -0.220 0.000 1.272 226 F CB 0.397 39.294 39.000 -0.170 0.000 1.060 226 F HN 0.062 nan 8.300 nan 0.000 0.576 227 R N 0.000 120.286 120.500 -0.356 0.000 2.786 227 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 227 R CA 0.000 55.891 56.100 -0.348 0.000 0.921 227 R CB 0.000 30.002 30.300 -0.497 0.000 0.687 227 R HN 0.000 nan 8.270 nan 0.000 0.535