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 1ig3_1_A DATA FIRST_RESID 10 DATA SEQUENCE HSSGLVPRGS HMEHAFTPLE PLLPTGNLKY CLVVLNQPLD ARFRHLWKKA DATA SEQUENCE LLRACADGGA NHLYDLTEGE RESFLPEFVS GDFDSIRPEV KEYYTKKGCD DATA SEQUENCE LISTPDQDHT DFTKCLQVLQ RKIEEKELQV DVIVTLGGLG GRFDQIMASV DATA SEQUENCE NTLFQATHIT PVPIIIIQKD SLIYLLQPGK HRLHVDTGME GSWCGLIPVG DATA SEQUENCE QPCNQVTTTG LKWNLTNDVL GFGTLVSTSN TYDGSGLVTV ETDHPLLWTM DATA SEQUENCE AIKS 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 10 H HA 0.000 nan 4.556 nan 0.000 0.296 10 H C 0.000 175.328 175.328 0.000 0.000 0.993 10 H CA 0.000 56.048 56.048 0.001 0.000 1.023 10 H CB 0.000 29.762 29.762 0.001 0.000 1.292 11 S N 0.800 116.581 115.700 0.134 0.000 2.601 11 S HA 0.642 5.112 4.470 -0.001 0.000 0.271 11 S C 0.451 175.088 174.600 0.062 0.000 1.305 11 S CA -0.289 57.953 58.200 0.070 0.000 1.022 11 S CB 1.524 64.753 63.200 0.048 0.000 0.940 11 S HN 0.678 nan 8.310 nan 0.000 0.525 12 S N 0.642 116.365 115.700 0.038 0.000 2.677 12 S HA 0.959 5.429 4.470 -0.001 0.000 0.304 12 S C 0.477 175.086 174.600 0.015 0.000 1.108 12 S CA -0.301 57.914 58.200 0.026 0.000 0.944 12 S CB 0.760 63.974 63.200 0.024 0.000 1.127 12 S HN 2.418 nan 8.310 nan 0.000 0.511 13 G N 0.058 108.864 108.800 0.009 0.000 2.698 13 G HA2 -0.108 3.851 3.960 -0.001 0.000 0.225 13 G HA3 -0.108 3.851 3.960 -0.001 0.000 0.225 13 G C -0.853 174.049 174.900 0.004 0.000 1.345 13 G CA -0.514 44.590 45.100 0.006 0.000 0.871 13 G HN 1.075 nan 8.290 nan 0.000 0.540 14 L N 0.437 121.662 121.223 0.003 0.000 2.462 14 L HA 0.448 4.787 4.340 -0.001 0.000 0.272 14 L C 1.053 177.925 176.870 0.003 0.000 1.166 14 L CA -0.205 54.636 54.840 0.002 0.000 0.880 14 L CB 0.556 42.616 42.059 0.001 0.000 1.142 14 L HN 0.952 nan 8.230 nan 0.000 0.473 15 V N 2.115 122.031 119.914 0.004 0.000 2.876 15 V HA 0.695 4.814 4.120 -0.001 0.000 0.312 15 V C -2.268 173.829 176.094 0.004 0.000 1.085 15 V CA -1.668 60.636 62.300 0.006 0.000 0.945 15 V CB 1.487 33.316 31.823 0.009 0.000 1.017 15 V HN 0.646 nan 8.190 nan 0.000 0.428 16 P HA 0.637 nan 4.420 nan 0.000 0.284 16 P C -1.124 176.181 177.300 0.007 0.000 1.253 16 P CA -0.381 62.721 63.100 0.004 0.000 0.800 16 P CB 1.161 32.861 31.700 0.001 0.000 0.961 17 R N 0.216 120.722 120.500 0.009 0.000 2.739 17 R HA 0.496 4.835 4.340 -0.001 0.000 0.271 17 R C 0.438 176.750 176.300 0.021 0.000 1.010 17 R CA -0.156 55.952 56.100 0.013 0.000 0.897 17 R CB 1.355 31.661 30.300 0.010 0.000 1.236 17 R HN 0.796 nan 8.270 nan 0.000 0.466 18 G N 0.935 109.752 108.800 0.028 0.000 2.179 18 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.257 18 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.257 18 G C 0.074 175.021 174.900 0.078 0.000 1.010 18 G CA 0.845 45.972 45.100 0.044 0.000 0.736 18 G HN 0.782 nan 8.290 nan 0.000 0.513 19 S N 0.378 116.114 115.700 0.060 0.000 2.672 19 S HA 0.820 5.290 4.470 -0.001 0.000 0.276 19 S C 0.075 174.733 174.600 0.097 0.000 1.207 19 S CA 0.109 58.342 58.200 0.054 0.000 1.002 19 S CB 1.672 64.859 63.200 -0.021 0.000 0.998 19 S HN 1.242 nan 8.310 nan 0.000 0.542 20 H N -0.214 118.850 119.070 -0.009 0.000 2.949 20 H HA 0.541 5.097 4.556 -0.001 0.000 0.356 20 H C -1.214 174.104 175.328 -0.017 0.000 1.212 20 H CA -1.364 54.676 56.048 -0.013 0.000 1.136 20 H CB 0.753 30.506 29.762 -0.015 0.000 1.869 20 H HN 0.491 nan 8.280 nan 0.000 0.556 21 M N 1.472 121.053 119.600 -0.032 0.000 2.318 21 M HA 0.363 4.843 4.480 -0.001 0.000 0.347 21 M C -0.273 175.999 176.300 -0.046 0.000 1.175 21 M CA -0.075 55.174 55.300 -0.084 0.000 1.075 21 M CB 1.147 33.731 32.600 -0.026 0.000 1.614 21 M HN 0.676 nan 8.290 nan 0.000 0.456 22 E N 0.120 120.266 120.200 -0.090 0.000 2.367 22 E HA 0.305 4.655 4.350 -0.001 0.000 0.273 22 E C -1.495 175.068 176.600 -0.061 0.000 0.903 22 E CA -0.738 55.627 56.400 -0.058 0.000 0.764 22 E CB 2.446 32.116 29.700 -0.050 0.000 1.252 22 E HN 0.592 nan 8.360 nan 0.000 0.446 23 H N 0.864 119.839 119.070 -0.158 0.000 2.640 23 H HA 0.476 5.032 4.556 -0.001 0.000 0.297 23 H C -0.986 174.359 175.328 0.028 0.000 1.073 23 H CA -0.295 55.702 56.048 -0.085 0.000 1.305 23 H CB 0.592 30.262 29.762 -0.154 0.000 1.404 23 H HN 0.525 nan 8.280 nan 0.000 0.459 24 A N 5.346 128.001 122.820 -0.276 0.000 2.327 24 A HA 0.532 4.851 4.320 -0.001 0.000 0.283 24 A C -1.199 176.418 177.584 0.055 0.000 1.127 24 A CA -0.400 51.601 52.037 -0.059 0.000 0.810 24 A CB 0.002 19.017 19.000 0.024 0.000 1.066 24 A HN 0.735 nan 8.150 nan 0.000 0.492 25 F N 0.537 120.475 119.950 -0.020 0.000 2.672 25 F HA 0.440 4.966 4.527 -0.001 0.000 0.311 25 F C -0.549 175.263 175.800 0.020 0.000 1.113 25 F CA -0.327 57.682 58.000 0.016 0.000 0.996 25 F CB 1.958 41.006 39.000 0.081 0.000 1.286 25 F HN 0.440 nan 8.300 nan 0.000 0.441 26 T N 6.475 120.715 114.554 -0.522 0.000 3.053 26 T HA 0.229 4.579 4.350 -0.001 0.000 0.363 26 T C -2.124 172.079 174.700 -0.828 0.000 1.239 26 T CA -1.184 60.666 62.100 -0.416 0.000 1.071 26 T CB 1.294 70.029 68.868 -0.222 0.000 1.089 26 T HN 0.315 nan 8.240 nan 0.000 0.527 27 P HA -0.067 nan 4.420 nan 0.000 0.216 27 P C 0.936 178.039 177.300 -0.329 0.000 1.157 27 P CA 1.101 63.881 63.100 -0.533 0.000 0.880 27 P CB 0.144 31.813 31.700 -0.051 0.000 0.791 28 L N -0.998 120.095 121.223 -0.217 0.000 2.685 28 L HA 0.145 4.484 4.340 -0.001 0.000 0.233 28 L C 2.151 178.919 176.870 -0.170 0.000 1.173 28 L CA 0.098 54.844 54.840 -0.157 0.000 0.961 28 L CB -0.648 41.351 42.059 -0.101 0.000 1.217 28 L HN 0.029 nan 8.230 nan 0.000 0.478 29 E N 1.688 121.751 120.200 -0.230 0.000 2.118 29 E HA -0.199 4.150 4.350 -0.001 0.000 0.195 29 E C -0.659 175.851 176.600 -0.149 0.000 0.992 29 E CA 1.199 57.491 56.400 -0.180 0.000 0.804 29 E CB -0.317 29.261 29.700 -0.203 0.000 0.741 29 E HN 0.335 nan 8.360 nan 0.000 0.458 30 P HA -0.143 nan 4.420 nan 0.000 0.221 30 P C 0.828 178.065 177.300 -0.105 0.000 1.145 30 P CA 1.051 63.964 63.100 -0.312 0.000 0.795 30 P CB -0.012 31.360 31.700 -0.547 0.000 0.775 31 L N -2.173 119.016 121.223 -0.056 0.000 2.554 31 L HA 0.046 4.386 4.340 -0.001 0.000 0.226 31 L C 1.030 177.897 176.870 -0.005 0.000 1.137 31 L CA -0.054 54.799 54.840 0.021 0.000 0.863 31 L CB -0.530 41.511 42.059 -0.029 0.000 0.985 31 L HN -0.000 nan 8.230 nan 0.000 0.451 32 L N 0.624 121.851 121.223 0.008 0.000 2.397 32 L HA 0.109 4.448 4.340 -0.001 0.000 0.271 32 L C -1.089 175.804 176.870 0.040 0.000 1.148 32 L CA -1.465 53.363 54.840 -0.021 0.000 0.825 32 L CB 0.606 42.650 42.059 -0.024 0.000 1.117 32 L HN -0.178 nan 8.230 nan 0.000 0.456 33 P HA -0.092 nan 4.420 nan 0.000 0.215 33 P C 0.400 177.765 177.300 0.109 0.000 1.157 33 P CA 0.959 64.030 63.100 -0.048 0.000 0.863 33 P CB 0.100 31.746 31.700 -0.091 0.000 0.787 34 T N -4.281 110.303 114.554 0.051 0.000 2.910 34 T HA 0.686 5.035 4.350 -0.001 0.000 0.279 34 T C 0.342 175.070 174.700 0.047 0.000 0.989 34 T CA -0.246 61.883 62.100 0.049 0.000 0.968 34 T CB 1.352 70.229 68.868 0.015 0.000 1.135 34 T HN 0.326 nan 8.240 nan 0.000 0.562 35 G N 0.425 109.245 108.800 0.034 0.000 2.440 35 G HA2 0.085 4.044 3.960 -0.001 0.000 0.684 35 G HA3 0.085 4.044 3.960 -0.001 0.000 0.684 35 G C -0.938 173.984 174.900 0.037 0.000 1.309 35 G CA -0.734 44.382 45.100 0.026 0.000 0.931 35 G HN 0.827 nan 8.290 nan 0.000 0.612 36 N N -0.071 118.647 118.700 0.030 0.000 2.553 36 N HA 0.207 4.946 4.740 -0.001 0.000 0.298 36 N C 0.048 175.589 175.510 0.051 0.000 1.596 36 N CA -0.330 52.739 53.050 0.032 0.000 0.910 36 N CB 1.197 39.692 38.487 0.013 0.000 1.336 36 N HN 0.539 nan 8.380 nan 0.000 0.497 37 L N 1.488 122.766 121.223 0.092 0.000 2.453 37 L HA 0.126 4.465 4.340 -0.001 0.000 0.272 37 L C 0.124 177.109 176.870 0.192 0.000 1.182 37 L CA 0.352 55.276 54.840 0.139 0.000 0.858 37 L CB 0.435 42.582 42.059 0.147 0.000 1.120 37 L HN -0.119 nan 8.230 nan 0.000 0.474 38 K N 6.578 127.064 120.400 0.143 0.000 2.264 38 K HA 0.351 4.671 4.320 -0.001 0.000 0.277 38 K C -1.154 175.545 176.600 0.164 0.000 1.067 38 K CA -0.123 56.209 56.287 0.075 0.000 0.900 38 K CB 0.782 33.304 32.500 0.038 0.000 1.124 38 K HN 0.660 nan 8.250 nan 0.000 0.469 39 Y N -1.401 118.899 120.300 -0.000 0.000 2.609 39 Y HA 0.559 5.108 4.550 -0.001 0.000 0.336 39 Y C -0.907 174.985 175.900 -0.014 0.000 1.129 39 Y CA -1.309 56.798 58.100 0.013 0.000 1.040 39 Y CB 0.834 39.308 38.460 0.023 0.000 1.310 39 Y HN 0.329 nan 8.280 nan 0.000 0.460 40 C N 2.057 121.447 119.300 0.151 0.000 2.401 40 C HA 0.793 5.252 4.460 -0.001 0.000 0.356 40 C C -0.707 174.383 174.990 0.167 0.000 1.192 40 C CA -0.625 58.418 59.018 0.041 0.000 2.028 40 C CB 1.458 29.233 27.740 0.058 0.000 2.344 40 C HN 0.817 nan 8.230 nan 0.000 0.525 41 L N 2.005 123.249 121.223 0.035 0.000 2.385 41 L HA 0.780 5.119 4.340 -0.001 0.000 0.273 41 L C -0.911 175.969 176.870 0.017 0.000 0.990 41 L CA 0.006 54.892 54.840 0.077 0.000 0.821 41 L CB 1.622 43.709 42.059 0.047 0.000 1.279 41 L HN 0.508 nan 8.230 nan 0.000 0.412 42 V N 5.598 125.553 119.914 0.067 0.000 2.448 42 V HA 0.512 4.631 4.120 -0.001 0.000 0.295 42 V C -0.565 175.544 176.094 0.025 0.000 1.025 42 V CA -0.709 61.614 62.300 0.039 0.000 0.859 42 V CB 1.937 33.829 31.823 0.115 0.000 0.988 42 V HN 0.485 nan 8.190 nan 0.000 0.431 43 V N 6.831 126.756 119.914 0.019 0.000 2.347 43 V HA 0.450 4.570 4.120 -0.001 0.000 0.280 43 V C 0.146 176.221 176.094 -0.031 0.000 1.021 43 V CA -0.287 62.022 62.300 0.016 0.000 0.847 43 V CB 1.247 33.119 31.823 0.082 0.000 0.990 43 V HN 0.628 nan 8.190 nan 0.000 0.444 44 L N 2.926 124.090 121.223 -0.098 0.000 2.472 44 L HA 0.504 4.844 4.340 -0.001 0.000 0.256 44 L C 0.804 177.627 176.870 -0.078 0.000 1.111 44 L CA -0.803 53.969 54.840 -0.113 0.000 0.800 44 L CB 0.534 42.446 42.059 -0.245 0.000 1.286 44 L HN 0.496 nan 8.230 nan 0.000 0.479 45 N N 1.468 120.147 118.700 -0.036 0.000 2.971 45 N HA 0.049 4.788 4.740 -0.001 0.000 0.294 45 N C -1.073 174.345 175.510 -0.154 0.000 1.210 45 N CA 0.220 53.281 53.050 0.019 0.000 1.157 45 N CB -0.114 38.432 38.487 0.098 0.000 1.450 45 N HN 0.351 nan 8.380 nan 0.000 0.527 46 Q N 0.652 120.163 119.800 -0.482 0.000 2.462 46 Q HA 0.453 4.793 4.340 -0.001 0.000 0.285 46 Q C -2.708 172.717 176.000 -0.959 0.000 1.035 46 Q CA -1.873 53.595 55.803 -0.558 0.000 0.799 46 Q CB 1.793 30.373 28.738 -0.263 0.000 1.452 46 Q HN 0.229 nan 8.270 nan 0.000 0.404 47 P HA 0.067 nan 4.420 nan 0.000 0.265 47 P C -0.382 176.776 177.300 -0.236 0.000 1.193 47 P CA 0.216 63.131 63.100 -0.308 0.000 0.765 47 P CB 0.397 32.049 31.700 -0.079 0.000 0.823 48 L N 3.884 124.989 121.223 -0.196 0.000 2.380 48 L HA 0.156 4.495 4.340 -0.001 0.000 0.273 48 L C 0.863 177.700 176.870 -0.056 0.000 1.138 48 L CA -0.113 54.609 54.840 -0.196 0.000 0.832 48 L CB 0.298 42.070 42.059 -0.479 0.000 1.124 48 L HN 0.305 nan 8.230 nan 0.000 0.454 49 D N 1.813 122.236 120.400 0.038 0.000 2.313 49 D HA 0.122 4.762 4.640 -0.001 0.000 0.247 49 D C 0.730 177.177 176.300 0.245 0.000 1.094 49 D CA 0.001 54.065 54.000 0.106 0.000 0.925 49 D CB 1.725 42.580 40.800 0.092 0.000 1.188 49 D HN 0.637 nan 8.370 nan 0.000 0.430 50 A N 2.431 125.366 122.820 0.192 0.000 1.986 50 A HA -0.252 4.067 4.320 -0.001 0.000 0.220 50 A C 1.889 179.571 177.584 0.163 0.000 1.171 50 A CA 1.646 53.803 52.037 0.200 0.000 0.640 50 A CB -0.529 18.530 19.000 0.098 0.000 0.811 50 A HN 0.703 nan 8.150 nan 0.000 0.451 51 R N -0.205 120.387 120.500 0.154 0.000 2.293 51 R HA -0.113 4.227 4.340 -0.001 0.000 0.219 51 R C 1.773 178.183 176.300 0.183 0.000 1.091 51 R CA 1.502 57.684 56.100 0.137 0.000 1.004 51 R CB -1.103 29.271 30.300 0.122 0.000 0.865 51 R HN 0.653 nan 8.270 nan 0.000 0.469 52 F N 1.223 121.245 119.950 0.120 0.000 2.202 52 F HA -0.009 4.518 4.527 -0.001 0.000 0.301 52 F C 1.938 177.899 175.800 0.268 0.000 1.082 52 F CA 0.610 58.714 58.000 0.174 0.000 1.313 52 F CB -0.158 38.908 39.000 0.111 0.000 1.024 52 F HN -0.176 nan 8.300 nan 0.000 0.495 53 R N -0.262 119.756 120.500 -0.803 0.000 2.070 53 R HA -0.211 4.128 4.340 -0.001 0.000 0.233 53 R C 2.269 178.583 176.300 0.023 0.000 1.137 53 R CA 1.950 57.742 56.100 -0.513 0.000 0.945 53 R CB -1.059 28.973 30.300 -0.446 0.000 0.845 53 R HN 0.475 nan 8.270 nan 0.000 0.430 54 H N 0.882 119.947 119.070 -0.008 0.000 2.353 54 H HA -0.027 4.529 4.556 -0.001 0.000 0.300 54 H C 1.944 177.363 175.328 0.152 0.000 1.090 54 H CA 1.543 57.630 56.048 0.065 0.000 1.327 54 H CB -0.216 29.568 29.762 0.036 0.000 1.383 54 H HN 0.054 nan 8.280 nan 0.000 0.508 55 L N -0.784 120.480 121.223 0.068 0.000 2.083 55 L HA -0.190 4.150 4.340 -0.001 0.000 0.209 55 L C 2.528 179.540 176.870 0.236 0.000 1.083 55 L CA 1.012 55.933 54.840 0.136 0.000 0.752 55 L CB -0.541 41.649 42.059 0.219 0.000 0.899 55 L HN 0.507 nan 8.230 nan 0.000 0.433 56 W N 1.797 123.160 121.300 0.105 0.000 2.355 56 W HA -0.216 4.443 4.660 -0.001 0.000 0.309 56 W C 2.293 178.805 176.519 -0.011 0.000 1.206 56 W CA 1.624 59.043 57.345 0.124 0.000 1.284 56 W CB -0.111 29.520 29.460 0.285 0.000 1.145 56 W HN 0.133 nan 8.180 nan 0.000 0.502 57 K N 0.335 120.843 120.400 0.180 0.000 2.015 57 K HA -0.232 4.087 4.320 -0.001 0.000 0.216 57 K C 1.881 178.420 176.600 -0.102 0.000 1.052 57 K CA 2.204 58.507 56.287 0.028 0.000 0.937 57 K CB -0.490 32.008 32.500 -0.003 0.000 0.719 57 K HN 0.090 nan 8.250 nan 0.000 0.446 58 K N 0.361 120.681 120.400 -0.135 0.000 2.444 58 K HA 0.148 4.468 4.320 -0.001 0.000 0.193 58 K C 0.425 176.739 176.600 -0.478 0.000 1.024 58 K CA -0.178 55.993 56.287 -0.193 0.000 1.077 58 K CB 0.490 32.947 32.500 -0.071 0.000 0.833 58 K HN 0.117 nan 8.250 nan 0.000 0.517 59 A N 1.082 123.547 122.820 -0.592 0.000 2.483 59 A HA 0.073 4.392 4.320 -0.001 0.000 0.238 59 A C 1.058 178.297 177.584 -0.575 0.000 1.070 59 A CA -0.091 51.400 52.037 -0.910 0.000 0.770 59 A CB 0.224 18.882 19.000 -0.570 0.000 1.008 59 A HN 0.245 nan 8.150 nan 0.000 0.497 60 L N 0.171 121.094 121.223 -0.501 0.000 2.270 60 L HA 0.117 4.456 4.340 -0.001 0.000 0.210 60 L C -0.266 176.470 176.870 -0.223 0.000 1.104 60 L CA 0.660 55.329 54.840 -0.285 0.000 0.804 60 L CB -0.039 41.902 42.059 -0.198 0.000 0.937 60 L HN 0.539 nan 8.230 nan 0.000 0.450 61 L N -0.840 120.237 121.223 -0.242 0.000 2.482 61 L HA 0.418 4.758 4.340 -0.001 0.000 0.263 61 L C -1.109 175.594 176.870 -0.278 0.000 0.957 61 L CA -0.273 54.458 54.840 -0.182 0.000 0.836 61 L CB 2.030 44.060 42.059 -0.048 0.000 1.324 61 L HN -0.084 nan 8.230 nan 0.000 0.406 62 R N 2.430 122.703 120.500 -0.380 0.000 2.534 62 R HA 0.967 5.307 4.340 -0.001 0.000 0.301 62 R C -1.010 175.052 176.300 -0.397 0.000 0.961 62 R CA -0.473 55.308 56.100 -0.532 0.000 0.871 62 R CB 2.099 31.622 30.300 -1.295 0.000 1.170 62 R HN 0.707 nan 8.270 nan 0.000 0.446 63 A N 1.317 123.911 122.820 -0.377 0.000 2.527 63 A HA 0.788 5.108 4.320 -0.001 0.000 0.293 63 A C -1.121 176.279 177.584 -0.307 0.000 1.117 63 A CA -0.676 50.987 52.037 -0.623 0.000 0.723 63 A CB 1.375 19.606 19.000 -1.281 0.000 1.313 63 A HN 0.728 nan 8.150 nan 0.000 0.411 64 C N 0.468 119.588 119.300 -0.301 0.000 2.561 64 C HA 0.868 5.328 4.460 -0.001 0.000 0.319 64 C C 0.535 175.507 174.990 -0.031 0.000 1.198 64 C CA -0.219 58.743 59.018 -0.094 0.000 1.665 64 C CB 1.148 28.853 27.740 -0.059 0.000 2.258 64 C HN 1.149 nan 8.230 nan 0.000 0.493 65 A N 3.172 126.022 122.820 0.049 0.000 2.287 65 A HA 0.617 4.936 4.320 -0.001 0.000 0.317 65 A C 0.484 178.149 177.584 0.136 0.000 1.220 65 A CA 0.241 52.358 52.037 0.132 0.000 0.835 65 A CB 0.305 19.400 19.000 0.158 0.000 1.180 65 A HN 1.230 nan 8.150 nan 0.000 0.500 66 D N 2.644 123.155 120.400 0.185 0.000 3.750 66 D HA -0.343 4.296 4.640 -0.001 0.000 0.149 66 D C 1.260 177.638 176.300 0.131 0.000 0.867 66 D CA 2.161 56.270 54.000 0.181 0.000 1.010 66 D CB -1.344 39.553 40.800 0.161 0.000 0.462 66 D HN 1.126 nan 8.370 nan 0.000 0.436 67 G N 0.260 109.134 108.800 0.122 0.000 2.501 67 G HA2 0.041 4.000 3.960 -0.001 0.000 0.220 67 G HA3 0.041 4.000 3.960 -0.001 0.000 0.220 67 G C 1.679 176.681 174.900 0.170 0.000 1.114 67 G CA 1.789 46.958 45.100 0.115 0.000 0.757 67 G HN 0.878 nan 8.290 nan 0.000 0.559 68 G N 1.025 109.915 108.800 0.150 0.000 2.450 68 G HA2 -0.002 3.957 3.960 -0.001 0.000 0.220 68 G HA3 -0.002 3.957 3.960 -0.001 0.000 0.220 68 G C 1.947 176.919 174.900 0.119 0.000 1.130 68 G CA 1.359 46.542 45.100 0.139 0.000 0.760 68 G HN 0.603 nan 8.290 nan 0.000 0.557 69 A N 1.277 124.153 122.820 0.094 0.000 1.933 69 A HA -0.094 4.225 4.320 -0.001 0.000 0.218 69 A C 2.303 180.004 177.584 0.195 0.000 1.175 69 A CA 1.782 53.892 52.037 0.122 0.000 0.628 69 A CB -0.363 18.706 19.000 0.116 0.000 0.814 69 A HN 0.364 nan 8.150 nan 0.000 0.444 70 N N -0.204 118.537 118.700 0.068 0.000 2.084 70 N HA -0.147 4.593 4.740 -0.001 0.000 0.190 70 N C 1.565 177.034 175.510 -0.069 0.000 1.030 70 N CA 1.590 54.610 53.050 -0.049 0.000 0.849 70 N CB -0.721 37.650 38.487 -0.194 0.000 1.012 70 N HN 0.631 nan 8.380 nan 0.000 0.423 71 H N 0.400 119.467 119.070 -0.005 0.000 2.387 71 H HA -0.052 4.503 4.556 -0.001 0.000 0.299 71 H C 2.093 177.329 175.328 -0.154 0.000 1.090 71 H CA 0.704 56.705 56.048 -0.079 0.000 1.332 71 H CB -0.226 29.470 29.762 -0.110 0.000 1.386 71 H HN 0.119 nan 8.280 nan 0.000 0.516 72 L N 0.399 121.618 121.223 -0.006 0.000 2.005 72 L HA -0.186 4.154 4.340 -0.001 0.000 0.207 72 L C 2.452 179.286 176.870 -0.060 0.000 1.072 72 L CA 1.505 56.257 54.840 -0.147 0.000 0.744 72 L CB -1.016 41.019 42.059 -0.040 0.000 0.895 72 L HN 0.096 nan 8.230 nan 0.000 0.433 73 Y N 0.456 120.757 120.300 0.002 0.000 2.128 73 Y HA -0.285 4.264 4.550 -0.001 0.000 0.284 73 Y C 2.075 177.884 175.900 -0.151 0.000 1.154 73 Y CA 2.173 60.243 58.100 -0.051 0.000 1.149 73 Y CB -0.225 38.202 38.460 -0.056 0.000 0.976 73 Y HN 0.327 nan 8.280 nan 0.000 0.505 74 D N -0.162 120.278 120.400 0.067 0.000 2.348 74 D HA -0.071 4.568 4.640 -0.001 0.000 0.216 74 D C 1.287 177.517 176.300 -0.118 0.000 0.970 74 D CA 0.726 54.710 54.000 -0.027 0.000 0.889 74 D CB 0.122 40.909 40.800 -0.022 0.000 0.912 74 D HN 0.340 nan 8.370 nan 0.000 0.524 75 L N -0.097 121.020 121.223 -0.175 0.000 2.808 75 L HA 0.149 4.489 4.340 -0.001 0.000 0.246 75 L C 1.004 177.759 176.870 -0.192 0.000 1.153 75 L CA 0.487 55.222 54.840 -0.174 0.000 0.956 75 L CB 0.304 42.216 42.059 -0.245 0.000 1.270 75 L HN -0.100 nan 8.230 nan 0.000 0.528 76 T N -4.403 109.990 114.554 -0.268 0.000 3.252 76 T HA 0.192 4.541 4.350 -0.001 0.000 0.286 76 T C 0.508 175.058 174.700 -0.249 0.000 1.013 76 T CA -0.418 61.510 62.100 -0.287 0.000 0.914 76 T CB -0.259 68.377 68.868 -0.388 0.000 1.131 76 T HN 0.238 nan 8.240 nan 0.000 0.529 77 E N 0.915 120.953 120.200 -0.271 0.000 2.529 77 E HA 0.311 4.660 4.350 -0.001 0.000 0.259 77 E C 1.425 177.929 176.600 -0.160 0.000 0.966 77 E CA 1.373 57.611 56.400 -0.271 0.000 0.937 77 E CB -0.287 29.281 29.700 -0.219 0.000 0.923 77 E HN 0.591 nan 8.360 nan 0.000 0.468 78 G N 3.976 112.686 108.800 -0.149 0.000 2.268 78 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.240 78 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.240 78 G C 0.359 175.243 174.900 -0.027 0.000 1.010 78 G CA 0.512 45.567 45.100 -0.074 0.000 0.618 78 G HN 0.681 nan 8.290 nan 0.000 0.516 79 E N -0.206 119.990 120.200 -0.006 0.000 3.254 79 E HA 0.369 4.718 4.350 -0.001 0.000 0.184 79 E C 1.358 178.058 176.600 0.167 0.000 0.967 79 E CA -0.569 55.884 56.400 0.088 0.000 1.311 79 E CB 0.091 29.885 29.700 0.156 0.000 1.071 79 E HN 0.365 nan 8.360 nan 0.000 0.456 80 R N 1.228 121.758 120.500 0.050 0.000 2.152 80 R HA -0.076 4.263 4.340 -0.001 0.000 0.232 80 R C 1.471 177.941 176.300 0.283 0.000 1.117 80 R CA 1.477 57.639 56.100 0.102 0.000 0.981 80 R CB -0.010 30.142 30.300 -0.247 0.000 0.870 80 R HN 0.311 nan 8.270 nan 0.000 0.451 81 E N -0.065 120.272 120.200 0.227 0.000 2.338 81 E HA -0.066 4.283 4.350 -0.001 0.000 0.197 81 E C 1.104 177.777 176.600 0.121 0.000 1.007 81 E CA 0.729 57.252 56.400 0.203 0.000 0.849 81 E CB 0.210 29.995 29.700 0.142 0.000 0.774 81 E HN 0.180 nan 8.360 nan 0.000 0.506 82 S N -0.221 115.510 115.700 0.052 0.000 2.575 82 S HA 0.121 4.590 4.470 -0.001 0.000 0.215 82 S C 0.059 174.375 174.600 -0.474 0.000 0.966 82 S CA 0.036 58.125 58.200 -0.185 0.000 0.911 82 S CB 0.244 63.261 63.200 -0.304 0.000 0.780 82 S HN 0.120 nan 8.310 nan 0.000 0.514 83 F N 1.627 121.562 119.950 -0.026 0.000 2.564 83 F HA 0.432 4.959 4.527 -0.001 0.000 0.329 83 F C -0.603 175.228 175.800 0.053 0.000 1.458 83 F CA -0.523 57.288 58.000 -0.316 0.000 1.117 83 F CB 0.507 39.139 39.000 -0.613 0.000 1.383 83 F HN -0.085 nan 8.300 nan 0.000 0.571 84 L N 4.408 125.913 121.223 0.469 0.000 2.280 84 L HA 0.471 4.811 4.340 -0.001 0.000 0.287 84 L C -2.113 175.049 176.870 0.487 0.000 1.023 84 L CA -1.948 53.158 54.840 0.442 0.000 0.819 84 L CB 1.241 43.496 42.059 0.326 0.000 1.212 84 L HN 0.062 nan 8.230 nan 0.000 0.420 85 P HA 0.018 nan 4.420 nan 0.000 0.271 85 P C 0.198 177.537 177.300 0.065 0.000 1.218 85 P CA -0.245 62.970 63.100 0.193 0.000 0.780 85 P CB 1.546 33.249 31.700 0.006 0.000 0.901 86 E N 2.567 122.769 120.200 0.004 0.000 2.051 86 E HA -0.116 4.233 4.350 -0.001 0.000 0.192 86 E C 0.283 177.003 176.600 0.201 0.000 0.991 86 E CA 1.375 57.832 56.400 0.094 0.000 0.799 86 E CB -0.304 29.467 29.700 0.119 0.000 0.748 86 E HN 0.553 nan 8.360 nan 0.000 0.449 87 F N -2.784 117.182 119.950 0.028 0.000 2.662 87 F HA 0.678 5.205 4.527 -0.001 0.000 0.312 87 F C -1.538 174.289 175.800 0.045 0.000 1.113 87 F CA -1.474 56.552 58.000 0.044 0.000 0.951 87 F CB 1.273 40.308 39.000 0.058 0.000 1.344 87 F HN -0.307 nan 8.300 nan 0.000 0.462 88 V N 2.319 122.374 119.914 0.235 0.000 2.577 88 V HA 0.689 4.808 4.120 -0.001 0.000 0.303 88 V C -0.683 175.680 176.094 0.448 0.000 1.042 88 V CA -0.208 62.174 62.300 0.136 0.000 0.872 88 V CB 1.469 33.303 31.823 0.018 0.000 0.998 88 V HN 1.137 nan 8.190 nan 0.000 0.423 89 S N 2.904 118.885 115.700 0.467 0.000 2.671 89 S HA 1.053 5.523 4.470 -0.001 0.000 0.299 89 S C -0.043 174.804 174.600 0.413 0.000 1.116 89 S CA -0.065 58.439 58.200 0.506 0.000 0.912 89 S CB 2.313 65.805 63.200 0.486 0.000 1.130 89 S HN 2.158 nan 8.310 nan 0.000 0.501 90 G N 0.495 109.462 108.800 0.280 0.000 2.331 90 G HA2 0.130 4.090 3.960 -0.001 0.000 0.479 90 G HA3 0.130 4.090 3.960 -0.001 0.000 0.479 90 G C -2.127 172.832 174.900 0.099 0.000 1.262 90 G CA -0.750 44.469 45.100 0.199 0.000 1.029 90 G HN 0.794 nan 8.290 nan 0.000 0.487 91 D N 0.480 120.962 120.400 0.136 0.000 2.348 91 D HA 0.356 4.996 4.640 -0.001 0.000 0.253 91 D C 0.923 177.421 176.300 0.329 0.000 1.161 91 D CA -0.099 53.963 54.000 0.102 0.000 0.876 91 D CB 0.482 41.335 40.800 0.089 0.000 1.160 91 D HN 0.344 nan 8.370 nan 0.000 0.459 92 F N 0.503 120.486 119.950 0.055 0.000 2.811 92 F HA -0.047 4.479 4.527 -0.001 0.000 0.301 92 F C 1.332 177.154 175.800 0.037 0.000 1.151 92 F CA -0.246 57.785 58.000 0.051 0.000 1.412 92 F CB 0.519 39.551 39.000 0.052 0.000 1.113 92 F HN 0.122 nan 8.300 nan 0.000 0.579 93 D N -0.464 120.062 120.400 0.210 0.000 2.348 93 D HA -0.070 4.570 4.640 -0.001 0.000 0.211 93 D C 2.128 178.483 176.300 0.092 0.000 0.998 93 D CA 0.757 54.828 54.000 0.119 0.000 0.873 93 D CB 0.100 40.951 40.800 0.085 0.000 0.925 93 D HN 0.207 nan 8.370 nan 0.000 0.524 94 S N -0.213 115.558 115.700 0.119 0.000 2.528 94 S HA 0.077 4.546 4.470 -0.001 0.000 0.219 94 S C 0.945 175.582 174.600 0.061 0.000 0.985 94 S CA -0.183 58.070 58.200 0.089 0.000 0.914 94 S CB 0.047 63.314 63.200 0.112 0.000 0.776 94 S HN 0.073 nan 8.310 nan 0.000 0.526 95 I N 2.383 122.987 120.570 0.057 0.000 2.392 95 I HA 0.357 4.527 4.170 -0.001 0.000 0.295 95 I C 0.490 176.579 176.117 -0.048 0.000 0.985 95 I CA -0.927 60.369 61.300 -0.008 0.000 1.221 95 I CB 1.225 39.196 38.000 -0.048 0.000 1.366 95 I HN -0.021 nan 8.210 nan 0.000 0.467 96 R N 5.604 126.046 120.500 -0.097 0.000 2.643 96 R HA 0.093 4.432 4.340 -0.001 0.000 0.270 96 R C -1.612 174.610 176.300 -0.131 0.000 1.061 96 R CA -1.196 54.833 56.100 -0.119 0.000 1.107 96 R CB 0.187 30.385 30.300 -0.170 0.000 0.999 96 R HN 0.348 nan 8.270 nan 0.000 0.460 97 P HA -0.262 nan 4.420 nan 0.000 0.215 97 P C 1.114 178.345 177.300 -0.115 0.000 1.157 97 P CA 1.375 64.426 63.100 -0.082 0.000 0.874 97 P CB 0.106 31.775 31.700 -0.051 0.000 0.790 98 E N -0.118 119.991 120.200 -0.151 0.000 2.204 98 E HA -0.097 4.253 4.350 -0.001 0.000 0.194 98 E C 1.817 178.235 176.600 -0.303 0.000 0.989 98 E CA 1.246 57.544 56.400 -0.170 0.000 0.824 98 E CB -1.289 28.324 29.700 -0.145 0.000 0.756 98 E HN 0.097 nan 8.360 nan 0.000 0.477 99 V N 1.789 121.413 119.914 -0.484 0.000 2.323 99 V HA -0.205 3.915 4.120 -0.001 0.000 0.244 99 V C 2.732 178.680 176.094 -0.243 0.000 1.041 99 V CA 2.101 63.998 62.300 -0.671 0.000 1.025 99 V CB -0.657 30.809 31.823 -0.595 0.000 0.656 99 V HN 0.253 nan 8.190 nan 0.000 0.451 100 K N 0.055 120.369 120.400 -0.143 0.000 2.097 100 K HA -0.243 4.077 4.320 -0.001 0.000 0.206 100 K C 2.197 178.767 176.600 -0.051 0.000 1.049 100 K CA 1.871 58.108 56.287 -0.084 0.000 0.933 100 K CB -0.099 32.305 32.500 -0.160 0.000 0.717 100 K HN 0.529 nan 8.250 nan 0.000 0.442 101 E N -0.656 119.508 120.200 -0.060 0.000 2.077 101 E HA -0.234 4.115 4.350 -0.001 0.000 0.193 101 E C 1.854 178.448 176.600 -0.010 0.000 0.989 101 E CA 1.275 57.659 56.400 -0.026 0.000 0.800 101 E CB -0.171 29.518 29.700 -0.018 0.000 0.746 101 E HN 0.379 nan 8.360 nan 0.000 0.452 102 Y N -0.150 120.072 120.300 -0.130 0.000 2.114 102 Y HA -0.276 4.273 4.550 -0.001 0.000 0.284 102 Y C 1.740 177.591 175.900 -0.082 0.000 1.143 102 Y CA 1.947 59.971 58.100 -0.126 0.000 1.135 102 Y CB -0.500 37.862 38.460 -0.162 0.000 0.980 102 Y HN 0.134 nan 8.280 nan 0.000 0.499 103 Y N -0.609 119.713 120.300 0.037 0.000 2.293 103 Y HA -0.240 4.310 4.550 -0.001 0.000 0.291 103 Y C 2.562 178.409 175.900 -0.088 0.000 1.137 103 Y CA 1.280 59.361 58.100 -0.032 0.000 1.202 103 Y CB -0.520 37.994 38.460 0.089 0.000 0.990 103 Y HN 0.085 nan 8.280 nan 0.000 0.537 104 T N 0.618 115.209 114.554 0.062 0.000 2.674 104 T HA -0.221 4.129 4.350 -0.001 0.000 0.265 104 T C 1.805 176.493 174.700 -0.019 0.000 1.039 104 T CA 1.909 64.024 62.100 0.024 0.000 1.150 104 T CB -0.292 68.580 68.868 0.007 0.000 0.864 104 T HN 0.453 nan 8.240 nan 0.000 0.427 105 K N 0.829 121.187 120.400 -0.071 0.000 2.209 105 K HA -0.030 4.289 4.320 -0.001 0.000 0.204 105 K C 1.760 178.293 176.600 -0.113 0.000 1.048 105 K CA 1.024 57.262 56.287 -0.082 0.000 0.940 105 K CB -0.014 32.433 32.500 -0.088 0.000 0.729 105 K HN 0.027 nan 8.250 nan 0.000 0.451 106 K N 0.368 120.653 120.400 -0.192 0.000 2.505 106 K HA 0.043 4.362 4.320 -0.001 0.000 0.192 106 K C 0.914 177.496 176.600 -0.030 0.000 1.025 106 K CA 0.818 57.008 56.287 -0.163 0.000 1.086 106 K CB 0.293 32.604 32.500 -0.315 0.000 0.840 106 K HN 0.620 nan 8.250 nan 0.000 0.514 107 G N 0.840 109.639 108.800 -0.002 0.000 2.157 107 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.248 107 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.248 107 G C 0.389 175.329 174.900 0.068 0.000 0.979 107 G CA 0.065 45.185 45.100 0.034 0.000 0.650 107 G HN 0.300 nan 8.290 nan 0.000 0.529 108 C N 0.827 120.183 119.300 0.092 0.000 2.652 108 C HA 0.479 4.938 4.460 -0.001 0.000 0.412 108 C C 0.790 175.854 174.990 0.124 0.000 1.294 108 C CA -0.216 58.873 59.018 0.118 0.000 2.127 108 C CB 0.905 28.723 27.740 0.129 0.000 2.691 108 C HN 0.535 nan 8.230 nan 0.000 0.615 109 D N 2.266 122.762 120.400 0.159 0.000 2.365 109 D HA 0.224 4.863 4.640 -0.001 0.000 0.237 109 D C -0.549 175.891 176.300 0.233 0.000 1.190 109 D CA -0.118 53.986 54.000 0.174 0.000 0.867 109 D CB 0.308 41.210 40.800 0.170 0.000 1.050 109 D HN 0.264 nan 8.370 nan 0.000 0.491 110 L N 5.924 127.273 121.223 0.210 0.000 2.268 110 L HA 0.363 4.703 4.340 -0.001 0.000 0.289 110 L C -0.052 177.116 176.870 0.497 0.000 1.064 110 L CA -0.339 54.679 54.840 0.297 0.000 0.824 110 L CB 0.508 42.618 42.059 0.086 0.000 1.202 110 L HN 0.460 nan 8.230 nan 0.000 0.433 111 I N 2.139 123.042 120.570 0.555 0.000 2.339 111 I HA 0.175 4.344 4.170 -0.001 0.000 0.290 111 I C 0.667 176.810 176.117 0.043 0.000 0.994 111 I CA -0.259 61.206 61.300 0.275 0.000 1.191 111 I CB 1.920 39.993 38.000 0.123 0.000 1.343 111 I HN 0.487 nan 8.210 nan 0.000 0.458 112 S N 4.086 119.607 115.700 -0.299 0.000 2.528 112 S HA 0.361 4.830 4.470 -0.001 0.000 0.277 112 S C 0.218 174.653 174.600 -0.275 0.000 1.297 112 S CA -0.353 57.458 58.200 -0.648 0.000 1.052 112 S CB 0.294 63.157 63.200 -0.561 0.000 0.917 112 S HN 0.718 nan 8.310 nan 0.000 0.492 113 T N 4.020 118.438 114.554 -0.227 0.000 3.317 113 T HA 0.420 4.769 4.350 -0.001 0.000 0.361 113 T C -2.383 172.281 174.700 -0.060 0.000 1.499 113 T CA -1.394 60.655 62.100 -0.085 0.000 1.529 113 T CB 1.119 69.983 68.868 -0.006 0.000 0.997 113 T HN 0.277 nan 8.240 nan 0.000 0.624 114 P HA -0.123 nan 4.420 nan 0.000 0.212 114 P C 0.526 177.827 177.300 0.002 0.000 1.178 114 P CA 1.026 64.104 63.100 -0.038 0.000 0.915 114 P CB -0.139 31.537 31.700 -0.040 0.000 0.788 115 D N -0.206 120.206 120.400 0.020 0.000 7.932 115 D HA -0.205 4.435 4.640 -0.001 0.000 0.126 115 D C 0.647 176.975 176.300 0.048 0.000 1.199 115 D CA 0.647 54.680 54.000 0.056 0.000 0.846 115 D CB -0.086 40.785 40.800 0.119 0.000 1.666 115 D HN 0.018 nan 8.370 nan 0.000 0.958 116 Q N 1.855 121.664 119.800 0.015 0.000 2.322 116 Q HA 0.041 4.380 4.340 -0.001 0.000 0.203 116 Q C 0.202 176.173 176.000 -0.048 0.000 0.923 116 Q CA 0.383 56.183 55.803 -0.005 0.000 0.949 116 Q CB 0.414 29.146 28.738 -0.009 0.000 1.039 116 Q HN 0.359 nan 8.270 nan 0.000 0.496 117 D N -1.246 119.096 120.400 -0.096 0.000 2.441 117 D HA 0.088 4.727 4.640 -0.001 0.000 0.210 117 D C -0.474 175.501 176.300 -0.542 0.000 1.102 117 D CA 0.274 54.097 54.000 -0.296 0.000 0.840 117 D CB 0.504 41.083 40.800 -0.368 0.000 0.990 117 D HN 0.202 nan 8.370 nan 0.000 0.505 118 H N -0.631 118.443 119.070 0.008 0.000 2.851 118 H HA 0.289 4.845 4.556 -0.001 0.000 0.372 118 H C 0.233 175.580 175.328 0.032 0.000 1.158 118 H CA -0.503 55.553 56.048 0.013 0.000 1.159 118 H CB 1.626 31.392 29.762 0.006 0.000 1.757 118 H HN -0.088 nan 8.280 nan 0.000 0.546 119 T N -1.087 113.566 114.554 0.165 0.000 2.813 119 T HA 0.001 4.351 4.350 -0.001 0.000 0.297 119 T C 0.902 175.704 174.700 0.171 0.000 1.036 119 T CA -0.475 61.714 62.100 0.149 0.000 1.044 119 T CB 0.838 69.804 68.868 0.164 0.000 0.993 119 T HN 0.381 nan 8.240 nan 0.000 0.535 120 D N -0.274 120.232 120.400 0.177 0.000 2.219 120 D HA -0.042 4.597 4.640 -0.001 0.000 0.205 120 D C 1.393 177.853 176.300 0.267 0.000 0.970 120 D CA 0.774 54.889 54.000 0.192 0.000 0.851 120 D CB -0.287 40.620 40.800 0.178 0.000 0.943 120 D HN 0.684 nan 8.370 nan 0.000 0.488 121 F N 1.296 121.303 119.950 0.094 0.000 2.075 121 F HA -0.255 4.272 4.527 -0.001 0.000 0.297 121 F C 2.269 178.127 175.800 0.096 0.000 1.113 121 F CA 1.176 59.232 58.000 0.092 0.000 1.218 121 F CB 0.010 39.057 39.000 0.078 0.000 0.984 121 F HN -0.116 nan 8.300 nan 0.000 0.472 122 T N 0.627 115.164 114.554 -0.028 0.000 2.684 122 T HA -0.227 4.123 4.350 -0.001 0.000 0.267 122 T C 1.669 176.346 174.700 -0.039 0.000 1.036 122 T CA 1.902 63.908 62.100 -0.156 0.000 1.148 122 T CB -0.266 68.561 68.868 -0.068 0.000 0.863 122 T HN 0.165 nan 8.240 nan 0.000 0.436 123 K N 0.265 120.692 120.400 0.045 0.000 2.097 123 K HA -0.039 4.280 4.320 -0.001 0.000 0.206 123 K C 2.575 179.238 176.600 0.104 0.000 1.049 123 K CA 0.938 57.253 56.287 0.048 0.000 0.933 123 K CB -0.555 31.988 32.500 0.072 0.000 0.717 123 K HN 0.358 nan 8.250 nan 0.000 0.442 124 C N 0.705 120.121 119.300 0.194 0.000 2.440 124 C HA -0.011 4.449 4.460 -0.001 0.000 0.278 124 C C 2.238 177.397 174.990 0.280 0.000 1.295 124 C CA 0.480 59.683 59.018 0.308 0.000 1.738 124 C CB -0.899 27.053 27.740 0.353 0.000 1.987 124 C HN 0.426 nan 8.230 nan 0.000 0.492 125 L N 0.251 121.578 121.223 0.173 0.000 2.093 125 L HA -0.178 4.162 4.340 -0.001 0.000 0.208 125 L C 2.869 179.779 176.870 0.067 0.000 1.085 125 L CA 1.614 56.523 54.840 0.115 0.000 0.755 125 L CB -0.774 41.278 42.059 -0.012 0.000 0.904 125 L HN 0.467 nan 8.230 nan 0.000 0.435 126 Q N -0.680 119.133 119.800 0.021 0.000 2.124 126 Q HA -0.170 4.169 4.340 -0.001 0.000 0.202 126 Q C 2.327 178.311 176.000 -0.026 0.000 0.977 126 Q CA 1.366 57.160 55.803 -0.016 0.000 0.850 126 Q CB -0.105 28.605 28.738 -0.048 0.000 0.901 126 Q HN 0.364 nan 8.270 nan 0.000 0.429 127 V N 0.849 120.747 119.914 -0.026 0.000 2.453 127 V HA -0.217 3.903 4.120 -0.001 0.000 0.247 127 V C 2.098 178.084 176.094 -0.178 0.000 1.048 127 V CA 1.187 63.384 62.300 -0.173 0.000 1.049 127 V CB -0.418 31.210 31.823 -0.325 0.000 0.672 127 V HN 0.303 nan 8.190 nan 0.000 0.457 128 L N 0.275 121.540 121.223 0.070 0.000 2.046 128 L HA -0.169 4.171 4.340 -0.001 0.000 0.208 128 L C 2.450 179.363 176.870 0.073 0.000 1.077 128 L CA 2.174 57.125 54.840 0.185 0.000 0.747 128 L CB -0.770 41.467 42.059 0.297 0.000 0.896 128 L HN 0.348 nan 8.230 nan 0.000 0.432 129 Q N 0.113 119.940 119.800 0.044 0.000 2.084 129 Q HA -0.258 4.082 4.340 -0.001 0.000 0.202 129 Q C 2.493 178.489 176.000 -0.006 0.000 0.978 129 Q CA 2.093 57.909 55.803 0.022 0.000 0.844 129 Q CB -0.420 28.325 28.738 0.011 0.000 0.898 129 Q HN 0.528 nan 8.270 nan 0.000 0.426 130 R N -0.236 120.242 120.500 -0.036 0.000 2.091 130 R HA -0.128 4.211 4.340 -0.001 0.000 0.238 130 R C 1.894 178.162 176.300 -0.052 0.000 1.136 130 R CA 1.606 57.674 56.100 -0.053 0.000 0.959 130 R CB -0.026 30.223 30.300 -0.084 0.000 0.856 130 R HN 0.161 nan 8.270 nan 0.000 0.437 131 K N 0.205 120.566 120.400 -0.065 0.000 2.103 131 K HA -0.075 4.244 4.320 -0.001 0.000 0.204 131 K C 2.143 178.741 176.600 -0.002 0.000 1.052 131 K CA 1.088 57.350 56.287 -0.042 0.000 0.945 131 K CB -0.079 32.399 32.500 -0.038 0.000 0.722 131 K HN 0.296 nan 8.250 nan 0.000 0.443 132 I N 1.444 122.022 120.570 0.014 0.000 2.226 132 I HA -0.275 3.894 4.170 -0.001 0.000 0.245 132 I C 2.227 178.349 176.117 0.007 0.000 1.100 132 I CA 1.441 62.753 61.300 0.019 0.000 1.374 132 I CB -0.238 37.781 38.000 0.031 0.000 1.057 132 I HN 0.229 nan 8.210 nan 0.000 0.413 133 E N 0.740 120.941 120.200 0.001 0.000 2.015 133 E HA -0.232 4.117 4.350 -0.001 0.000 0.191 133 E C 2.095 178.692 176.600 -0.006 0.000 0.991 133 E CA 1.230 57.629 56.400 -0.002 0.000 0.802 133 E CB -0.136 29.560 29.700 -0.006 0.000 0.759 133 E HN 0.471 nan 8.360 nan 0.000 0.447 134 E N 0.804 120.997 120.200 -0.012 0.000 2.114 134 E HA -0.217 4.132 4.350 -0.001 0.000 0.199 134 E C 1.538 178.133 176.600 -0.008 0.000 1.008 134 E CA 1.192 57.584 56.400 -0.013 0.000 0.810 134 E CB -0.036 29.651 29.700 -0.021 0.000 0.739 134 E HN 0.124 nan 8.360 nan 0.000 0.456 135 K N 0.425 120.822 120.400 -0.005 0.000 2.417 135 K HA 0.049 4.368 4.320 -0.001 0.000 0.196 135 K C -0.433 176.165 176.600 -0.003 0.000 1.023 135 K CA 0.035 56.320 56.287 -0.003 0.000 1.122 135 K CB 0.376 32.876 32.500 -0.001 0.000 0.850 135 K HN 0.076 nan 8.250 nan 0.000 0.521 136 E N 1.359 121.558 120.200 -0.002 0.000 2.238 136 E HA -0.224 4.126 4.350 -0.001 0.000 0.219 136 E C -0.728 175.872 176.600 0.000 0.000 1.275 136 E CA 0.203 56.603 56.400 -0.000 0.000 0.714 136 E CB -1.501 28.199 29.700 -0.001 0.000 1.154 136 E HN 0.378 nan 8.360 nan 0.000 0.363 137 L N 0.668 121.892 121.223 0.002 0.000 2.395 137 L HA 0.192 4.532 4.340 -0.001 0.000 0.269 137 L C 0.900 177.775 176.870 0.009 0.000 1.133 137 L CA 0.019 54.860 54.840 0.001 0.000 0.812 137 L CB 0.685 42.744 42.059 -0.000 0.000 1.125 137 L HN 0.134 nan 8.230 nan 0.000 0.452 138 Q N 2.329 122.134 119.800 0.008 0.000 2.372 138 Q HA 0.462 4.802 4.340 -0.001 0.000 0.259 138 Q C -1.276 174.741 176.000 0.028 0.000 0.993 138 Q CA -0.437 55.377 55.803 0.018 0.000 0.854 138 Q CB 2.199 30.945 28.738 0.015 0.000 1.231 138 Q HN 0.352 nan 8.270 nan 0.000 0.462 139 V N 2.606 122.548 119.914 0.046 0.000 2.487 139 V HA 0.148 4.268 4.120 -0.001 0.000 0.298 139 V C 0.087 176.243 176.094 0.102 0.000 1.028 139 V CA -0.585 61.757 62.300 0.071 0.000 0.860 139 V CB 1.819 33.686 31.823 0.073 0.000 0.991 139 V HN 0.777 nan 8.190 nan 0.000 0.427 140 D N 2.070 122.550 120.400 0.134 0.000 2.213 140 D HA 0.106 4.746 4.640 -0.001 0.000 0.205 140 D C 0.334 176.770 176.300 0.226 0.000 0.961 140 D CA 1.252 55.354 54.000 0.169 0.000 0.853 140 D CB 1.500 42.400 40.800 0.167 0.000 0.967 140 D HN 0.333 nan 8.370 nan 0.000 0.496 141 V N 0.244 120.299 119.914 0.235 0.000 3.204 141 V HA 0.359 4.478 4.120 -0.001 0.000 0.298 141 V C -1.844 174.392 176.094 0.237 0.000 1.328 141 V CA -0.835 61.619 62.300 0.255 0.000 1.035 141 V CB 2.667 34.690 31.823 0.333 0.000 1.095 141 V HN -0.159 nan 8.190 nan 0.000 0.442 142 I N 4.821 125.519 120.570 0.212 0.000 2.355 142 I HA 0.477 4.646 4.170 -0.001 0.000 0.288 142 I C -0.612 175.629 176.117 0.205 0.000 0.999 142 I CA -0.841 60.583 61.300 0.207 0.000 1.163 142 I CB 1.867 39.979 38.000 0.186 0.000 1.316 142 I HN 0.344 nan 8.210 nan 0.000 0.454 143 V N 5.522 125.551 119.914 0.193 0.000 2.364 143 V HA 0.307 4.426 4.120 -0.001 0.000 0.272 143 V C 0.257 176.432 176.094 0.135 0.000 1.036 143 V CA -0.314 62.067 62.300 0.134 0.000 0.880 143 V CB 1.262 33.112 31.823 0.047 0.000 0.991 143 V HN 0.692 nan 8.190 nan 0.000 0.460 144 T N 6.874 121.499 114.554 0.119 0.000 2.794 144 T HA 0.607 4.956 4.350 -0.001 0.000 0.280 144 T C -0.271 174.430 174.700 0.002 0.000 0.987 144 T CA -0.348 61.782 62.100 0.050 0.000 0.993 144 T CB 0.955 69.835 68.868 0.021 0.000 0.939 144 T HN 0.349 nan 8.240 nan 0.000 0.449 145 L N 3.432 124.644 121.223 -0.019 0.000 2.287 145 L HA 0.696 5.035 4.340 -0.001 0.000 0.287 145 L C 0.966 177.778 176.870 -0.097 0.000 1.022 145 L CA -0.273 54.557 54.840 -0.016 0.000 0.814 145 L CB 0.833 42.919 42.059 0.046 0.000 1.217 145 L HN 1.015 nan 8.230 nan 0.000 0.420 146 G N 1.648 110.389 108.800 -0.098 0.000 2.396 146 G HA2 0.216 4.175 3.960 -0.001 0.000 0.254 146 G HA3 0.216 4.175 3.960 -0.001 0.000 0.254 146 G C 0.440 175.252 174.900 -0.146 0.000 1.248 146 G CA -0.332 44.686 45.100 -0.138 0.000 1.033 146 G HN 1.129 nan 8.290 nan 0.000 0.502 147 G N -1.461 107.248 108.800 -0.152 0.000 2.257 147 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.267 147 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.267 147 G C 1.124 175.991 174.900 -0.056 0.000 0.984 147 G CA 1.342 46.370 45.100 -0.121 0.000 0.626 147 G HN 1.560 nan 8.290 nan 0.000 0.540 148 L N 0.470 121.670 121.223 -0.038 0.000 2.728 148 L HA 0.527 4.866 4.340 -0.001 0.000 0.238 148 L C 1.377 178.242 176.870 -0.009 0.000 1.143 148 L CA 0.298 55.132 54.840 -0.011 0.000 0.937 148 L CB 0.348 42.422 42.059 0.025 0.000 1.225 148 L HN 0.378 nan 8.230 nan 0.000 0.507 149 G N -1.246 107.542 108.800 -0.021 0.000 2.816 149 G HA2 0.656 4.616 3.960 -0.001 0.000 0.288 149 G HA3 0.656 4.616 3.960 -0.001 0.000 0.288 149 G C -0.082 174.813 174.900 -0.007 0.000 1.334 149 G CA -0.058 45.038 45.100 -0.007 0.000 0.978 149 G HN 0.173 nan 8.290 nan 0.000 0.493 150 G N -0.501 108.306 108.800 0.012 0.000 2.553 150 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.242 150 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.242 150 G C 0.141 175.067 174.900 0.043 0.000 1.277 150 G CA -0.071 45.042 45.100 0.022 0.000 0.910 150 G HN 0.841 nan 8.290 nan 0.000 0.576 151 R N -0.324 120.202 120.500 0.045 0.000 2.494 151 R HA 0.182 4.521 4.340 -0.001 0.000 0.291 151 R C 1.329 177.674 176.300 0.075 0.000 0.953 151 R CA 0.535 56.677 56.100 0.071 0.000 1.098 151 R CB -0.043 30.290 30.300 0.054 0.000 0.911 151 R HN 0.487 nan 8.270 nan 0.000 0.407 152 F N 3.665 123.618 119.950 0.005 0.000 2.126 152 F HA -0.263 4.263 4.527 -0.001 0.000 0.299 152 F C 2.097 177.900 175.800 0.005 0.000 1.096 152 F CA 2.272 60.273 58.000 0.003 0.000 1.255 152 F CB -0.012 38.984 39.000 -0.006 0.000 0.997 152 F HN 0.695 nan 8.300 nan 0.000 0.479 153 D N -0.635 119.820 120.400 0.093 0.000 2.178 153 D HA -0.214 4.426 4.640 -0.001 0.000 0.201 153 D C 1.642 177.901 176.300 -0.068 0.000 0.980 153 D CA 1.138 55.146 54.000 0.014 0.000 0.842 153 D CB -0.744 40.098 40.800 0.070 0.000 0.948 153 D HN 0.341 nan 8.370 nan 0.000 0.472 154 Q N 0.257 120.029 119.800 -0.046 0.000 2.172 154 Q HA 0.069 4.409 4.340 -0.001 0.000 0.200 154 Q C 2.707 178.667 176.000 -0.067 0.000 0.964 154 Q CA 0.353 56.139 55.803 -0.027 0.000 0.855 154 Q CB -0.107 28.632 28.738 0.002 0.000 0.918 154 Q HN 0.487 nan 8.270 nan 0.000 0.444 155 I N 0.284 120.758 120.570 -0.161 0.000 2.226 155 I HA -0.260 3.909 4.170 -0.001 0.000 0.245 155 I C 2.142 178.141 176.117 -0.198 0.000 1.100 155 I CA 0.856 62.045 61.300 -0.185 0.000 1.374 155 I CB -0.215 37.613 38.000 -0.287 0.000 1.057 155 I HN 0.176 nan 8.210 nan 0.000 0.413 156 M N 0.256 119.661 119.600 -0.324 0.000 2.175 156 M HA -0.108 4.371 4.480 -0.001 0.000 0.264 156 M C 2.605 178.859 176.300 -0.078 0.000 1.063 156 M CA 1.669 56.831 55.300 -0.231 0.000 1.119 156 M CB -1.348 31.087 32.600 -0.276 0.000 1.377 156 M HN 0.278 nan 8.290 nan 0.000 0.415 157 A N -0.193 122.603 122.820 -0.040 0.000 1.933 157 A HA -0.118 4.201 4.320 -0.001 0.000 0.218 157 A C 2.511 180.166 177.584 0.119 0.000 1.175 157 A CA 2.066 54.124 52.037 0.035 0.000 0.628 157 A CB -0.775 18.258 19.000 0.055 0.000 0.814 157 A HN 0.472 nan 8.150 nan 0.000 0.444 158 S N -0.456 115.337 115.700 0.154 0.000 2.368 158 S HA -0.138 4.331 4.470 -0.001 0.000 0.225 158 S C 1.902 176.664 174.600 0.270 0.000 1.030 158 S CA 1.479 59.865 58.200 0.311 0.000 0.999 158 S CB -0.455 62.860 63.200 0.193 0.000 0.844 158 S HN 0.364 nan 8.310 nan 0.000 0.459 159 V N 2.465 122.476 119.914 0.162 0.000 2.295 159 V HA -0.170 3.949 4.120 -0.001 0.000 0.246 159 V C 2.260 178.511 176.094 0.263 0.000 1.049 159 V CA 1.935 64.353 62.300 0.197 0.000 1.024 159 V CB -0.871 31.036 31.823 0.140 0.000 0.648 159 V HN 0.452 nan 8.190 nan 0.000 0.447 160 N N 0.098 118.881 118.700 0.139 0.000 2.223 160 N HA -0.161 4.579 4.740 -0.001 0.000 0.185 160 N C 1.745 177.348 175.510 0.155 0.000 1.016 160 N CA 1.853 54.965 53.050 0.103 0.000 0.863 160 N CB -0.263 38.212 38.487 -0.020 0.000 0.983 160 N HN 0.446 nan 8.380 nan 0.000 0.429 161 T N 0.662 115.268 114.554 0.086 0.000 2.788 161 T HA -0.055 4.294 4.350 -0.001 0.000 0.268 161 T C 1.765 176.440 174.700 -0.043 0.000 1.044 161 T CA 0.833 62.885 62.100 -0.079 0.000 1.139 161 T CB -0.203 68.401 68.868 -0.438 0.000 0.867 161 T HN 0.216 nan 8.240 nan 0.000 0.454 162 L N -0.419 120.849 121.223 0.076 0.000 2.131 162 L HA -0.061 4.279 4.340 -0.001 0.000 0.210 162 L C 2.211 179.067 176.870 -0.022 0.000 1.092 162 L CA 1.291 56.148 54.840 0.028 0.000 0.759 162 L CB -0.597 41.492 42.059 0.049 0.000 0.903 162 L HN 0.239 nan 8.230 nan 0.000 0.435 163 F N 0.347 120.272 119.950 -0.042 0.000 2.163 163 F HA -0.182 4.345 4.527 -0.001 0.000 0.297 163 F C 2.713 178.492 175.800 -0.034 0.000 1.094 163 F CA 1.257 59.235 58.000 -0.038 0.000 1.290 163 F CB -0.382 38.614 39.000 -0.006 0.000 1.017 163 F HN 0.076 nan 8.300 nan 0.000 0.483 164 Q N -0.225 119.683 119.800 0.179 0.000 2.230 164 Q HA -0.053 4.286 4.340 -0.001 0.000 0.202 164 Q C 2.399 178.419 176.000 0.034 0.000 0.963 164 Q CA 0.989 56.873 55.803 0.136 0.000 0.866 164 Q CB -0.436 28.353 28.738 0.085 0.000 0.931 164 Q HN 0.398 nan 8.270 nan 0.000 0.452 165 A N 1.439 124.231 122.820 -0.046 0.000 2.024 165 A HA -0.213 4.106 4.320 -0.001 0.000 0.220 165 A C 2.320 179.835 177.584 -0.116 0.000 1.164 165 A CA 1.826 53.813 52.037 -0.083 0.000 0.643 165 A CB -1.084 17.860 19.000 -0.093 0.000 0.806 165 A HN 0.539 nan 8.150 nan 0.000 0.451 166 T N -3.501 110.927 114.554 -0.210 0.000 2.977 166 T HA -0.166 4.183 4.350 -0.001 0.000 0.271 166 T C 1.332 175.801 174.700 -0.385 0.000 1.105 166 T CA 1.599 63.502 62.100 -0.329 0.000 1.116 166 T CB -0.558 68.036 68.868 -0.458 0.000 0.878 166 T HN 0.660 nan 8.240 nan 0.000 0.509 167 H N -0.682 118.373 119.070 -0.026 0.000 2.652 167 H HA 0.464 5.019 4.556 -0.001 0.000 0.274 167 H C 1.581 176.889 175.328 -0.033 0.000 1.021 167 H CA -0.120 55.914 56.048 -0.023 0.000 1.187 167 H CB 0.479 30.231 29.762 -0.016 0.000 1.505 167 H HN 0.435 nan 8.280 nan 0.000 0.530 168 I N -0.569 120.018 120.570 0.027 0.000 3.445 168 I HA 0.012 4.182 4.170 -0.001 0.000 0.288 168 I C 0.633 176.747 176.117 -0.005 0.000 1.198 168 I CA 0.571 61.873 61.300 0.002 0.000 1.417 168 I CB 0.967 38.951 38.000 -0.027 0.000 1.205 168 I HN -0.019 nan 8.210 nan 0.000 0.448 169 T N -0.493 114.051 114.554 -0.016 0.000 2.889 169 T HA 0.348 4.697 4.350 -0.001 0.000 0.315 169 T C -2.417 172.272 174.700 -0.020 0.000 1.291 169 T CA -1.088 61.008 62.100 -0.006 0.000 1.028 169 T CB 1.893 70.768 68.868 0.012 0.000 1.235 169 T HN -0.252 nan 8.240 nan 0.000 0.491 170 P HA 0.228 nan 4.420 nan 0.000 0.235 170 P C 0.014 177.315 177.300 0.002 0.000 1.177 170 P CA 0.050 63.143 63.100 -0.012 0.000 0.785 170 P CB 0.133 31.836 31.700 0.005 0.000 0.885 171 V N 2.438 122.366 119.914 0.023 0.000 2.572 171 V HA 0.122 4.241 4.120 -0.001 0.000 0.291 171 V C -2.021 174.098 176.094 0.041 0.000 1.039 171 V CA -1.515 60.815 62.300 0.050 0.000 1.055 171 V CB 0.029 31.897 31.823 0.075 0.000 0.969 171 V HN 0.005 nan 8.190 nan 0.000 0.482 172 P HA 0.258 nan 4.420 nan 0.000 0.268 172 P C -0.626 176.740 177.300 0.110 0.000 1.205 172 P CA 0.203 63.308 63.100 0.007 0.000 0.771 172 P CB 0.427 32.005 31.700 -0.204 0.000 0.858 173 I N 3.749 124.422 120.570 0.172 0.000 2.466 173 I HA 0.429 4.598 4.170 -0.001 0.000 0.289 173 I C 0.236 176.550 176.117 0.328 0.000 1.026 173 I CA -0.902 60.532 61.300 0.224 0.000 1.078 173 I CB 1.345 39.454 38.000 0.182 0.000 1.249 173 I HN 0.234 nan 8.210 nan 0.000 0.429 174 I N 4.175 124.924 120.570 0.299 0.000 2.693 174 I HA 0.680 4.850 4.170 -0.001 0.000 0.303 174 I C -1.061 175.196 176.117 0.233 0.000 1.025 174 I CA -0.827 60.656 61.300 0.305 0.000 1.086 174 I CB 2.315 40.464 38.000 0.247 0.000 1.268 174 I HN 0.390 nan 8.210 nan 0.000 0.440 175 I N 5.146 125.843 120.570 0.212 0.000 2.465 175 I HA 0.515 4.684 4.170 -0.001 0.000 0.291 175 I C -0.734 175.445 176.117 0.104 0.000 1.014 175 I CA -0.537 60.845 61.300 0.137 0.000 1.093 175 I CB 2.225 40.306 38.000 0.136 0.000 1.267 175 I HN 0.486 nan 8.210 nan 0.000 0.431 176 I N 5.512 126.119 120.570 0.062 0.000 2.533 176 I HA 0.445 4.614 4.170 -0.001 0.000 0.290 176 I C -0.777 175.360 176.117 0.033 0.000 1.056 176 I CA -0.419 60.913 61.300 0.053 0.000 1.057 176 I CB 2.191 40.220 38.000 0.048 0.000 1.240 176 I HN 0.564 nan 8.210 nan 0.000 0.423 177 Q N 6.266 126.090 119.800 0.040 0.000 2.295 177 Q HA 0.356 4.695 4.340 -0.001 0.000 0.268 177 Q C -0.590 175.439 176.000 0.049 0.000 1.010 177 Q CA -0.548 55.271 55.803 0.027 0.000 0.856 177 Q CB 2.032 30.772 28.738 0.002 0.000 1.349 177 Q HN 0.668 nan 8.270 nan 0.000 0.412 178 K N 1.143 121.569 120.400 0.044 0.000 2.081 178 K HA -0.254 4.066 4.320 -0.001 0.000 0.150 178 K C -0.394 176.248 176.600 0.069 0.000 0.905 178 K CA 2.096 58.417 56.287 0.056 0.000 0.333 178 K CB -1.000 31.536 32.500 0.060 0.000 0.733 178 K HN 0.748 nan 8.250 nan 0.000 0.766 179 D N 0.783 121.247 120.400 0.106 0.000 2.402 179 D HA 0.168 4.807 4.640 -0.001 0.000 0.216 179 D C -0.441 175.933 176.300 0.123 0.000 1.128 179 D CA 0.313 54.380 54.000 0.111 0.000 0.833 179 D CB 0.614 41.516 40.800 0.170 0.000 0.971 179 D HN 0.156 nan 8.370 nan 0.000 0.503 180 S N 0.547 116.337 115.700 0.150 0.000 2.566 180 S HA 0.661 5.130 4.470 -0.001 0.000 0.298 180 S C -0.436 174.214 174.600 0.085 0.000 1.083 180 S CA -0.752 57.552 58.200 0.173 0.000 0.978 180 S CB 2.629 66.027 63.200 0.330 0.000 1.073 180 S HN 0.182 nan 8.310 nan 0.000 0.491 181 L N 3.324 124.577 121.223 0.050 0.000 2.388 181 L HA 0.804 5.143 4.340 -0.001 0.000 0.264 181 L C -1.582 175.356 176.870 0.113 0.000 0.998 181 L CA -0.908 53.978 54.840 0.077 0.000 0.817 181 L CB 1.342 43.438 42.059 0.063 0.000 1.338 181 L HN 0.866 nan 8.230 nan 0.000 0.414 182 I N 1.169 121.846 120.570 0.179 0.000 2.828 182 I HA 0.663 4.833 4.170 -0.001 0.000 0.302 182 I C -1.934 174.403 176.117 0.366 0.000 1.101 182 I CA -0.794 60.640 61.300 0.223 0.000 1.031 182 I CB 2.278 40.384 38.000 0.178 0.000 1.231 182 I HN 0.728 nan 8.210 nan 0.000 0.427 183 Y N 4.902 125.336 120.300 0.223 0.000 2.390 183 Y HA 0.560 5.110 4.550 -0.001 0.000 0.324 183 Y C -2.250 173.719 175.900 0.114 0.000 1.151 183 Y CA -1.141 57.078 58.100 0.199 0.000 1.053 183 Y CB 1.793 40.452 38.460 0.333 0.000 1.277 183 Y HN 0.782 nan 8.280 nan 0.000 0.432 184 L N 6.889 127.847 121.223 -0.442 0.000 2.278 184 L HA 0.493 4.833 4.340 -0.001 0.000 0.287 184 L C -1.206 175.177 176.870 -0.811 0.000 1.072 184 L CA -0.121 54.407 54.840 -0.519 0.000 0.819 184 L CB 0.393 42.164 42.059 -0.480 0.000 1.176 184 L HN 0.670 nan 8.230 nan 0.000 0.435 185 L N 5.831 126.680 121.223 -0.624 0.000 2.283 185 L HA 0.314 4.654 4.340 -0.001 0.000 0.287 185 L C 0.393 177.052 176.870 -0.351 0.000 1.073 185 L CA -0.500 53.908 54.840 -0.720 0.000 0.822 185 L CB 0.513 42.122 42.059 -0.750 0.000 1.186 185 L HN 0.593 nan 8.230 nan 0.000 0.436 186 Q N 3.760 123.453 119.800 -0.178 0.000 2.443 186 Q HA 0.273 4.613 4.340 -0.001 0.000 0.232 186 Q C -2.139 173.911 176.000 0.083 0.000 1.026 186 Q CA -1.810 53.946 55.803 -0.079 0.000 0.924 186 Q CB 0.381 29.048 28.738 -0.120 0.000 1.256 186 Q HN 0.303 nan 8.270 nan 0.000 0.519 187 P HA 0.113 nan 4.420 nan 0.000 0.264 187 P C -0.180 177.127 177.300 0.012 0.000 1.183 187 P CA 0.902 64.018 63.100 0.026 0.000 0.763 187 P CB 0.322 32.024 31.700 0.002 0.000 0.807 188 G N 2.038 110.846 108.800 0.012 0.000 2.302 188 G HA2 0.021 3.981 3.960 -0.001 0.000 0.276 188 G HA3 0.021 3.981 3.960 -0.001 0.000 0.276 188 G C -1.692 173.182 174.900 -0.045 0.000 1.316 188 G CA -0.883 44.187 45.100 -0.049 0.000 0.988 188 G HN 0.416 nan 8.290 nan 0.000 0.479 189 K N 0.796 121.123 120.400 -0.121 0.000 2.206 189 K HA 0.611 4.930 4.320 -0.001 0.000 0.264 189 K C -0.910 175.560 176.600 -0.216 0.000 0.967 189 K CA -0.797 55.457 56.287 -0.055 0.000 0.844 189 K CB 1.527 34.052 32.500 0.041 0.000 1.099 189 K HN 0.559 nan 8.250 nan 0.000 0.441 190 H N 1.978 121.068 119.070 0.032 0.000 2.572 190 H HA 0.372 4.928 4.556 -0.001 0.000 0.359 190 H C -0.504 174.808 175.328 -0.027 0.000 1.134 190 H CA -0.893 55.177 56.048 0.037 0.000 1.187 190 H CB 2.089 31.863 29.762 0.020 0.000 1.597 190 H HN 0.309 nan 8.280 nan 0.000 0.524 191 R N 2.723 123.256 120.500 0.054 0.000 2.358 191 R HA 0.348 4.688 4.340 -0.001 0.000 0.309 191 R C -0.714 175.441 176.300 -0.242 0.000 1.026 191 R CA -0.513 55.516 56.100 -0.118 0.000 0.909 191 R CB 1.119 31.334 30.300 -0.141 0.000 1.153 191 R HN 0.354 nan 8.270 nan 0.000 0.515 192 L N 3.975 125.031 121.223 -0.278 0.000 2.265 192 L HA 0.388 4.728 4.340 -0.001 0.000 0.289 192 L C -0.223 176.429 176.870 -0.364 0.000 1.033 192 L CA -0.835 53.828 54.840 -0.295 0.000 0.814 192 L CB 0.882 42.709 42.059 -0.387 0.000 1.203 192 L HN 0.482 nan 8.230 nan 0.000 0.423 193 H N 2.216 121.233 119.070 -0.087 0.000 2.742 193 H HA 0.220 4.776 4.556 -0.001 0.000 0.302 193 H C 0.456 175.710 175.328 -0.123 0.000 1.069 193 H CA -0.366 55.622 56.048 -0.100 0.000 1.446 193 H CB 1.180 30.879 29.762 -0.104 0.000 1.462 193 H HN 0.443 nan 8.280 nan 0.000 0.499 194 V N 0.304 120.190 119.914 -0.046 0.000 2.804 194 V HA 0.168 4.288 4.120 -0.001 0.000 0.360 194 V C 0.038 176.021 176.094 -0.185 0.000 1.282 194 V CA -0.523 61.689 62.300 -0.147 0.000 1.274 194 V CB 0.178 31.834 31.823 -0.279 0.000 1.415 194 V HN 0.795 nan 8.190 nan 0.000 0.610 195 D N -0.810 119.530 120.400 -0.099 0.000 2.623 195 D HA 0.027 4.666 4.640 -0.001 0.000 0.252 195 D C 1.409 177.656 176.300 -0.089 0.000 1.294 195 D CA 0.627 54.570 54.000 -0.095 0.000 0.824 195 D CB 0.291 41.056 40.800 -0.058 0.000 1.070 195 D HN 0.508 nan 8.370 nan 0.000 0.487 196 T N -3.656 110.840 114.554 -0.097 0.000 2.995 196 T HA 0.214 4.563 4.350 -0.001 0.000 0.269 196 T C 1.863 176.513 174.700 -0.084 0.000 1.091 196 T CA 1.011 63.057 62.100 -0.091 0.000 1.128 196 T CB -0.277 68.533 68.868 -0.097 0.000 0.891 196 T HN 0.441 nan 8.240 nan 0.000 0.492 197 G N 0.840 109.585 108.800 -0.090 0.000 2.175 197 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.244 197 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.244 197 G C 0.774 175.629 174.900 -0.075 0.000 0.982 197 G CA 0.345 45.398 45.100 -0.078 0.000 0.641 197 G HN 0.426 nan 8.290 nan 0.000 0.527 198 M N 0.315 119.865 119.600 -0.084 0.000 2.441 198 M HA 0.288 4.768 4.480 -0.001 0.000 0.244 198 M C 0.695 176.944 176.300 -0.086 0.000 1.122 198 M CA 0.254 55.507 55.300 -0.078 0.000 1.041 198 M CB -0.240 32.314 32.600 -0.077 0.000 1.438 198 M HN 0.271 nan 8.290 nan 0.000 0.484 199 E N 1.150 121.288 120.200 -0.103 0.000 2.413 199 E HA 0.336 4.685 4.350 -0.001 0.000 0.263 199 E C 0.833 177.378 176.600 -0.092 0.000 1.015 199 E CA 0.273 56.604 56.400 -0.115 0.000 0.916 199 E CB 0.478 30.062 29.700 -0.193 0.000 0.947 199 E HN 0.291 nan 8.360 nan 0.000 0.440 200 G N 0.206 108.931 108.800 -0.125 0.000 2.532 200 G HA2 0.235 4.194 3.960 -0.001 0.000 0.291 200 G HA3 0.235 4.194 3.960 -0.001 0.000 0.291 200 G C 0.727 175.607 174.900 -0.033 0.000 1.349 200 G CA -0.050 44.971 45.100 -0.131 0.000 1.038 200 G HN 0.523 nan 8.290 nan 0.000 0.518 201 S N -1.375 114.329 115.700 0.007 0.000 2.470 201 S HA 0.042 4.511 4.470 -0.001 0.000 0.225 201 S C 0.773 175.474 174.600 0.169 0.000 1.006 201 S CA 0.162 58.447 58.200 0.142 0.000 0.934 201 S CB -0.265 63.033 63.200 0.163 0.000 0.778 201 S HN 0.682 nan 8.310 nan 0.000 0.517 202 W N 1.292 122.629 121.300 0.061 0.000 2.576 202 W HA 0.686 5.345 4.660 -0.001 0.000 0.360 202 W C -0.480 175.948 176.519 -0.151 0.000 1.109 202 W CA -1.192 56.123 57.345 -0.051 0.000 1.237 202 W CB 0.581 30.012 29.460 -0.048 0.000 1.369 202 W HN 0.294 nan 8.180 nan 0.000 0.609 203 C N 0.026 119.411 119.300 0.142 0.000 3.320 203 C HA 1.023 5.483 4.460 -0.001 0.000 0.335 203 C C -0.159 174.782 174.990 -0.082 0.000 1.430 203 C CA 0.020 58.930 59.018 -0.181 0.000 1.271 203 C CB 1.483 28.858 27.740 -0.609 0.000 1.609 203 C HN 1.304 nan 8.230 nan 0.000 0.457 204 G N -0.258 108.363 108.800 -0.297 0.000 2.576 204 G HA2 0.665 4.625 3.960 -0.001 0.000 0.290 204 G HA3 0.665 4.625 3.960 -0.001 0.000 0.290 204 G C -2.386 172.484 174.900 -0.051 0.000 1.442 204 G CA -0.781 44.254 45.100 -0.109 0.000 0.792 204 G HN 1.030 nan 8.290 nan 0.000 0.491 205 L N 1.326 122.579 121.223 0.051 0.000 2.406 205 L HA 0.484 4.823 4.340 -0.001 0.000 0.270 205 L C -0.793 176.110 176.870 0.056 0.000 0.982 205 L CA -0.809 54.109 54.840 0.131 0.000 0.843 205 L CB 1.822 43.988 42.059 0.179 0.000 1.225 205 L HN 0.296 nan 8.230 nan 0.000 0.412 206 I N 5.094 125.717 120.570 0.088 0.000 2.355 206 I HA 0.308 4.477 4.170 -0.001 0.000 0.288 206 I C -2.060 174.166 176.117 0.182 0.000 0.999 206 I CA -2.166 59.191 61.300 0.094 0.000 1.163 206 I CB 1.590 39.688 38.000 0.163 0.000 1.316 206 I HN 0.349 nan 8.210 nan 0.000 0.454 207 P HA 0.142 nan 4.420 nan 0.000 0.220 207 P C 1.062 178.620 177.300 0.429 0.000 1.806 207 P CA -0.094 63.156 63.100 0.249 0.000 0.976 207 P CB 0.665 32.460 31.700 0.157 0.000 1.952 208 V N 1.903 122.072 119.914 0.425 0.000 2.252 208 V HA -0.214 3.905 4.120 -0.001 0.000 0.249 208 V C 2.697 178.860 176.094 0.115 0.000 1.056 208 V CA 2.897 65.383 62.300 0.310 0.000 1.022 208 V CB -1.461 30.526 31.823 0.272 0.000 0.641 208 V HN 0.386 nan 8.190 nan 0.000 0.445 209 G N -0.633 108.264 108.800 0.161 0.000 2.426 209 G HA2 0.052 4.012 3.960 -0.001 0.000 0.214 209 G HA3 0.052 4.012 3.960 -0.001 0.000 0.214 209 G C 0.535 175.433 174.900 -0.003 0.000 1.156 209 G CA 0.758 45.827 45.100 -0.052 0.000 0.802 209 G HN 0.663 nan 8.290 nan 0.000 0.534 210 Q N -0.865 118.981 119.800 0.078 0.000 2.575 210 Q HA 0.458 4.797 4.340 -0.001 0.000 0.290 210 Q C -3.337 172.725 176.000 0.104 0.000 0.963 210 Q CA -1.978 53.845 55.803 0.033 0.000 0.783 210 Q CB 1.630 30.309 28.738 -0.099 0.000 1.467 210 Q HN -0.118 nan 8.270 nan 0.000 0.402 211 P HA 0.104 nan 4.420 nan 0.000 0.268 211 P C -0.894 176.525 177.300 0.199 0.000 1.205 211 P CA -0.116 63.067 63.100 0.137 0.000 0.771 211 P CB 0.465 32.229 31.700 0.107 0.000 0.858 212 C N 3.596 123.005 119.300 0.182 0.000 2.203 212 C HA 0.181 4.640 4.460 -0.001 0.000 0.325 212 C C 1.661 176.725 174.990 0.123 0.000 1.156 212 C CA -0.427 58.709 59.018 0.196 0.000 1.597 212 C CB -1.096 26.730 27.740 0.143 0.000 2.148 212 C HN 0.574 nan 8.230 nan 0.000 0.472 213 N N 1.563 120.337 118.700 0.123 0.000 2.512 213 N HA -0.068 4.671 4.740 -0.001 0.000 0.183 213 N C 0.420 175.950 175.510 0.034 0.000 1.073 213 N CA 0.808 53.901 53.050 0.071 0.000 0.911 213 N CB 0.241 38.774 38.487 0.076 0.000 0.964 213 N HN 0.753 nan 8.380 nan 0.000 0.447 214 Q N 0.819 120.629 119.800 0.017 0.000 2.878 214 Q HA 0.306 4.646 4.340 -0.001 0.000 0.232 214 Q C -1.924 174.084 176.000 0.014 0.000 0.893 214 Q CA -0.198 55.610 55.803 0.007 0.000 0.742 214 Q CB 1.240 29.970 28.738 -0.014 0.000 1.354 214 Q HN -0.185 nan 8.270 nan 0.000 0.466 215 V N 2.324 122.256 119.914 0.030 0.000 2.495 215 V HA 0.651 4.770 4.120 -0.001 0.000 0.298 215 V C -0.283 175.837 176.094 0.044 0.000 1.031 215 V CA -0.388 61.937 62.300 0.042 0.000 0.871 215 V CB 2.057 33.915 31.823 0.057 0.000 0.988 215 V HN 0.669 nan 8.190 nan 0.000 0.432 216 T N 3.043 117.624 114.554 0.045 0.000 2.879 216 T HA 0.693 5.042 4.350 -0.001 0.000 0.290 216 T C -0.202 174.531 174.700 0.055 0.000 0.993 216 T CA -0.554 61.573 62.100 0.044 0.000 0.975 216 T CB 1.789 70.674 68.868 0.028 0.000 0.981 216 T HN 0.950 nan 8.240 nan 0.000 0.439 217 T N -0.569 114.022 114.554 0.063 0.000 2.901 217 T HA 0.897 5.246 4.350 -0.001 0.000 0.293 217 T C -0.454 174.283 174.700 0.063 0.000 1.084 217 T CA -0.843 61.298 62.100 0.069 0.000 1.008 217 T CB 2.070 70.998 68.868 0.099 0.000 1.170 217 T HN 0.698 nan 8.240 nan 0.000 0.509 218 T N -2.772 111.817 114.554 0.059 0.000 2.903 218 T HA 0.686 5.035 4.350 -0.001 0.000 0.299 218 T C 0.907 175.652 174.700 0.074 0.000 1.093 218 T CA 0.029 62.162 62.100 0.056 0.000 1.002 218 T CB 1.133 70.025 68.868 0.040 0.000 1.127 218 T HN 2.243 nan 8.240 nan 0.000 0.488 219 G N 0.806 109.656 108.800 0.082 0.000 2.176 219 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.232 219 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.232 219 G C -0.201 174.806 174.900 0.178 0.000 0.986 219 G CA 0.119 45.294 45.100 0.125 0.000 0.643 219 G HN 0.907 nan 8.290 nan 0.000 0.522 220 L N -0.364 120.941 121.223 0.136 0.000 2.334 220 L HA 0.564 4.904 4.340 -0.001 0.000 0.270 220 L C 1.636 178.538 176.870 0.053 0.000 1.018 220 L CA -0.561 54.355 54.840 0.127 0.000 0.811 220 L CB 1.467 43.627 42.059 0.168 0.000 1.271 220 L HN 0.079 nan 8.230 nan 0.000 0.443 221 K N 1.313 121.718 120.400 0.009 0.000 2.097 221 K HA -0.043 4.277 4.320 -0.001 0.000 0.205 221 K C -0.201 176.182 176.600 -0.361 0.000 1.050 221 K CA 1.077 57.215 56.287 -0.248 0.000 0.938 221 K CB 0.299 32.532 32.500 -0.446 0.000 0.718 221 K HN 0.416 nan 8.250 nan 0.000 0.442 222 W N 2.890 124.202 121.300 0.021 0.000 2.299 222 W HA 0.293 4.953 4.660 -0.001 0.000 0.319 222 W C -0.721 175.816 176.519 0.030 0.000 1.008 222 W CA -0.960 56.397 57.345 0.020 0.000 1.384 222 W CB 0.454 29.919 29.460 0.009 0.000 1.220 222 W HN 0.040 nan 8.180 nan 0.000 0.402 223 N N 2.101 120.906 118.700 0.174 0.000 2.463 223 N HA 0.394 5.133 4.740 -0.001 0.000 0.270 223 N C -0.454 175.134 175.510 0.129 0.000 1.205 223 N CA -0.375 52.756 53.050 0.136 0.000 0.974 223 N CB 1.640 40.177 38.487 0.083 0.000 1.197 223 N HN 0.059 nan 8.380 nan 0.000 0.504 224 L N 0.820 122.106 121.223 0.104 0.000 2.334 224 L HA 0.459 4.798 4.340 -0.001 0.000 0.276 224 L C 0.452 177.360 176.870 0.063 0.000 1.014 224 L CA -0.495 54.395 54.840 0.083 0.000 0.815 224 L CB 1.077 43.183 42.059 0.078 0.000 1.268 224 L HN 0.626 nan 8.230 nan 0.000 0.428 225 T N -1.111 113.473 114.554 0.051 0.000 2.963 225 T HA 0.341 4.691 4.350 -0.001 0.000 0.328 225 T C 0.114 174.832 174.700 0.030 0.000 1.048 225 T CA -0.696 61.426 62.100 0.037 0.000 1.033 225 T CB 0.359 69.247 68.868 0.034 0.000 1.010 225 T HN 0.482 nan 8.240 nan 0.000 0.469 226 N N 2.089 120.804 118.700 0.025 0.000 2.716 226 N HA -0.132 4.607 4.740 -0.001 0.000 0.250 226 N C -0.714 174.810 175.510 0.024 0.000 1.033 226 N CA 1.134 54.196 53.050 0.019 0.000 0.727 226 N CB -0.766 37.728 38.487 0.012 0.000 0.950 226 N HN 0.777 nan 8.380 nan 0.000 0.541 227 D N -0.601 119.817 120.400 0.031 0.000 2.326 227 D HA 0.423 5.062 4.640 -0.001 0.000 0.251 227 D C 0.372 176.692 176.300 0.034 0.000 1.023 227 D CA -0.399 53.620 54.000 0.032 0.000 0.966 227 D CB 1.892 42.715 40.800 0.038 0.000 1.156 227 D HN -0.210 nan 8.370 nan 0.000 0.494 228 V N 2.005 121.937 119.914 0.031 0.000 2.432 228 V HA 0.298 4.417 4.120 -0.001 0.000 0.275 228 V C 0.197 176.307 176.094 0.027 0.000 1.043 228 V CA -0.491 61.831 62.300 0.036 0.000 0.925 228 V CB 1.051 32.895 31.823 0.035 0.000 0.985 228 V HN 0.259 nan 8.190 nan 0.000 0.466 229 L N 4.718 125.962 121.223 0.035 0.000 2.333 229 L HA 0.916 5.256 4.340 -0.001 0.000 0.280 229 L C 0.347 177.230 176.870 0.022 0.000 1.004 229 L CA -0.172 54.673 54.840 0.009 0.000 0.820 229 L CB 1.900 43.969 42.059 0.018 0.000 1.247 229 L HN 0.816 nan 8.230 nan 0.000 0.416 230 G N 1.921 110.708 108.800 -0.020 0.000 2.702 230 G HA2 0.452 4.411 3.960 -0.001 0.000 0.296 230 G HA3 0.452 4.411 3.960 -0.001 0.000 0.296 230 G C -1.430 173.458 174.900 -0.021 0.000 1.463 230 G CA -0.597 44.526 45.100 0.037 0.000 0.890 230 G HN 0.165 nan 8.290 nan 0.000 0.534 231 F N 1.288 121.251 119.950 0.021 0.000 2.578 231 F HA 0.380 4.907 4.527 -0.001 0.000 0.376 231 F C 1.693 177.495 175.800 0.004 0.000 1.085 231 F CA 2.116 60.122 58.000 0.011 0.000 1.260 231 F CB 1.399 40.406 39.000 0.013 0.000 1.095 231 F HN 1.178 nan 8.300 nan 0.000 0.573 232 G N 2.135 110.988 108.800 0.089 0.000 2.225 232 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.254 232 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.254 232 G C 0.883 175.791 174.900 0.012 0.000 0.988 232 G CA 0.590 45.724 45.100 0.057 0.000 0.625 232 G HN 0.671 nan 8.290 nan 0.000 0.527 233 T N -1.187 113.361 114.554 -0.010 0.000 3.205 233 T HA 0.564 4.913 4.350 -0.001 0.000 0.238 233 T C -0.071 174.599 174.700 -0.050 0.000 0.974 233 T CA 1.359 63.449 62.100 -0.017 0.000 1.246 233 T CB 0.432 69.301 68.868 0.002 0.000 1.007 233 T HN 1.046 nan 8.240 nan 0.000 0.414 234 L N 1.481 122.653 121.223 -0.086 0.000 2.705 234 L HA 0.612 4.952 4.340 -0.001 0.000 0.260 234 L C -2.180 174.585 176.870 -0.175 0.000 0.921 234 L CA -0.570 54.202 54.840 -0.112 0.000 0.948 234 L CB 1.694 43.714 42.059 -0.066 0.000 1.427 234 L HN -0.024 nan 8.230 nan 0.000 0.432 235 V N 2.967 122.741 119.914 -0.233 0.000 2.588 235 V HA 0.589 4.709 4.120 -0.001 0.000 0.304 235 V C -0.072 175.899 176.094 -0.204 0.000 1.042 235 V CA -0.578 61.546 62.300 -0.294 0.000 0.877 235 V CB 1.990 33.498 31.823 -0.524 0.000 0.996 235 V HN 0.795 nan 8.190 nan 0.000 0.425 236 S N 3.782 119.398 115.700 -0.139 0.000 2.400 236 S HA 0.591 5.061 4.470 -0.001 0.000 0.295 236 S C 0.056 174.585 174.600 -0.118 0.000 1.113 236 S CA -0.166 57.968 58.200 -0.111 0.000 1.064 236 S CB -0.047 63.141 63.200 -0.020 0.000 0.990 236 S HN 1.050 nan 8.310 nan 0.000 0.502 237 T N 1.328 115.782 114.554 -0.167 0.000 2.906 237 T HA 0.615 4.964 4.350 -0.001 0.000 0.295 237 T C 0.139 174.728 174.700 -0.185 0.000 1.075 237 T CA -0.595 61.405 62.100 -0.167 0.000 1.005 237 T CB 1.230 69.984 68.868 -0.191 0.000 1.136 237 T HN 0.534 nan 8.240 nan 0.000 0.498 238 S N 0.411 116.019 115.700 -0.153 0.000 3.587 238 S HA -0.185 4.284 4.470 -0.001 0.000 0.337 238 S C 0.269 174.856 174.600 -0.021 0.000 1.119 238 S CA 0.905 59.047 58.200 -0.097 0.000 0.976 238 S CB -2.165 60.938 63.200 -0.163 0.000 0.922 238 S HN 0.985 nan 8.310 nan 0.000 0.503 239 N N -0.420 118.297 118.700 0.029 0.000 2.379 239 N HA 0.602 5.341 4.740 -0.001 0.000 0.260 239 N C 0.099 175.691 175.510 0.137 0.000 1.254 239 N CA 0.319 53.464 53.050 0.159 0.000 0.958 239 N CB 0.904 39.460 38.487 0.115 0.000 1.208 239 N HN 0.267 nan 8.380 nan 0.000 0.532 240 T N -0.634 113.997 114.554 0.127 0.000 2.731 240 T HA 0.373 4.722 4.350 -0.001 0.000 0.300 240 T C -1.694 172.903 174.700 -0.171 0.000 1.283 240 T CA -0.485 61.570 62.100 -0.074 0.000 1.005 240 T CB 0.136 69.075 68.868 0.119 0.000 1.420 240 T HN 0.324 nan 8.240 nan 0.000 0.503 241 Y N 1.217 121.597 120.300 0.134 0.000 2.354 241 Y HA 0.330 4.880 4.550 -0.001 0.000 0.322 241 Y C 1.543 177.472 175.900 0.049 0.000 1.253 241 Y CA -0.491 57.672 58.100 0.105 0.000 1.272 241 Y CB 0.740 39.258 38.460 0.097 0.000 1.255 241 Y HN 0.720 nan 8.280 nan 0.000 0.500 242 D N -0.741 119.779 120.400 0.200 0.000 2.340 242 D HA 0.108 4.747 4.640 -0.001 0.000 0.220 242 D C 1.510 177.859 176.300 0.082 0.000 1.039 242 D CA 0.690 54.744 54.000 0.089 0.000 0.866 242 D CB 0.116 40.947 40.800 0.052 0.000 0.913 242 D HN 0.849 nan 8.370 nan 0.000 0.523 243 G N 0.249 109.119 108.800 0.117 0.000 2.175 243 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.244 243 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.244 243 G C 1.169 176.089 174.900 0.033 0.000 0.982 243 G CA 0.771 45.908 45.100 0.062 0.000 0.641 243 G HN 0.648 nan 8.290 nan 0.000 0.527 244 S N -0.293 115.434 115.700 0.046 0.000 2.481 244 S HA 0.356 4.826 4.470 -0.001 0.000 0.231 244 S C 2.408 177.017 174.600 0.015 0.000 0.996 244 S CA 1.570 59.788 58.200 0.029 0.000 0.942 244 S CB -0.026 63.197 63.200 0.039 0.000 0.768 244 S HN 2.404 nan 8.310 nan 0.000 0.520 245 G N 0.200 108.997 108.800 -0.004 0.000 2.176 245 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.253 245 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.253 245 G C -0.338 174.556 174.900 -0.010 0.000 0.979 245 G CA 0.331 45.409 45.100 -0.037 0.000 0.641 245 G HN 0.911 nan 8.290 nan 0.000 0.530 246 L N 0.107 121.338 121.223 0.014 0.000 2.445 246 L HA 0.852 5.192 4.340 -0.001 0.000 0.262 246 L C -0.785 176.095 176.870 0.017 0.000 0.974 246 L CA -1.101 53.736 54.840 -0.004 0.000 0.822 246 L CB 2.468 44.532 42.059 0.008 0.000 1.339 246 L HN 0.177 nan 8.230 nan 0.000 0.409 247 V N 2.653 122.543 119.914 -0.039 0.000 2.588 247 V HA 0.741 4.861 4.120 -0.001 0.000 0.304 247 V C -0.272 175.766 176.094 -0.095 0.000 1.042 247 V CA -0.131 62.158 62.300 -0.018 0.000 0.877 247 V CB 2.235 34.038 31.823 -0.033 0.000 0.996 247 V HN 0.913 nan 8.190 nan 0.000 0.425 248 T N 1.806 116.339 114.554 -0.035 0.000 2.885 248 T HA 0.875 5.224 4.350 -0.001 0.000 0.285 248 T C -0.951 173.753 174.700 0.007 0.000 1.019 248 T CA -0.748 61.339 62.100 -0.021 0.000 1.010 248 T CB 1.875 70.748 68.868 0.008 0.000 1.022 248 T HN 0.380 nan 8.240 nan 0.000 0.466 249 V N 1.892 121.829 119.914 0.039 0.000 2.733 249 V HA 0.593 4.713 4.120 -0.001 0.000 0.306 249 V C -0.642 175.526 176.094 0.125 0.000 1.084 249 V CA -0.838 61.501 62.300 0.065 0.000 0.905 249 V CB 1.795 33.630 31.823 0.021 0.000 1.010 249 V HN 1.099 nan 8.190 nan 0.000 0.424 250 E N 2.123 122.378 120.200 0.091 0.000 2.199 250 E HA 0.701 5.050 4.350 -0.001 0.000 0.265 250 E C -1.178 175.463 176.600 0.069 0.000 0.882 250 E CA -0.282 56.168 56.400 0.083 0.000 0.759 250 E CB 2.119 31.841 29.700 0.036 0.000 1.148 250 E HN 0.732 nan 8.360 nan 0.000 0.412 251 T N 2.146 116.743 114.554 0.072 0.000 2.909 251 T HA 0.153 4.503 4.350 -0.001 0.000 0.299 251 T C 0.071 174.764 174.700 -0.012 0.000 1.073 251 T CA -0.541 61.583 62.100 0.039 0.000 0.999 251 T CB 1.162 70.064 68.868 0.056 0.000 1.098 251 T HN 0.625 nan 8.240 nan 0.000 0.477 252 D N 1.520 121.873 120.400 -0.078 0.000 2.333 252 D HA 0.042 4.681 4.640 -0.001 0.000 0.208 252 D C 0.359 176.416 176.300 -0.406 0.000 0.984 252 D CA 0.693 54.548 54.000 -0.241 0.000 0.873 252 D CB 0.133 40.745 40.800 -0.313 0.000 0.935 252 D HN 0.498 nan 8.370 nan 0.000 0.521 253 H N -0.532 118.564 119.070 0.044 0.000 2.949 253 H HA 0.421 4.976 4.556 -0.001 0.000 0.356 253 H C -2.511 172.833 175.328 0.027 0.000 1.212 253 H CA -2.014 54.063 56.048 0.049 0.000 1.136 253 H CB 1.293 31.100 29.762 0.076 0.000 1.869 253 H HN -0.187 nan 8.280 nan 0.000 0.556 254 P HA -0.019 nan 4.420 nan 0.000 0.261 254 P C -0.665 176.644 177.300 0.014 0.000 1.183 254 P CA 0.187 63.260 63.100 -0.046 0.000 0.761 254 P CB 0.324 31.887 31.700 -0.229 0.000 0.785 255 L N 5.329 126.522 121.223 -0.050 0.000 2.381 255 L HA 0.464 4.804 4.340 -0.001 0.000 0.274 255 L C -1.337 175.531 176.870 -0.004 0.000 0.988 255 L CA -0.933 53.924 54.840 0.028 0.000 0.824 255 L CB 1.660 43.748 42.059 0.047 0.000 1.263 255 L HN 0.104 nan 8.230 nan 0.000 0.410 256 L N 6.005 127.276 121.223 0.080 0.000 2.315 256 L HA 0.291 4.631 4.340 -0.001 0.000 0.283 256 L C -0.810 176.181 176.870 0.201 0.000 1.089 256 L CA 0.291 55.194 54.840 0.104 0.000 0.833 256 L CB 0.464 42.613 42.059 0.150 0.000 1.170 256 L HN 0.742 nan 8.230 nan 0.000 0.442 257 W N 6.436 127.754 121.300 0.031 0.000 2.365 257 W HA 0.450 5.109 4.660 -0.001 0.000 0.316 257 W C -0.944 175.680 176.519 0.174 0.000 1.164 257 W CA -0.538 56.872 57.345 0.108 0.000 1.204 257 W CB 1.536 31.087 29.460 0.153 0.000 1.213 257 W HN 0.543 nan 8.180 nan 0.000 0.539 258 T N 7.345 121.557 114.554 -0.570 0.000 2.909 258 T HA 0.659 5.008 4.350 -0.001 0.000 0.299 258 T C -0.544 173.692 174.700 -0.772 0.000 1.073 258 T CA -0.746 61.114 62.100 -0.401 0.000 0.999 258 T CB 1.149 70.031 68.868 0.023 0.000 1.098 258 T HN 0.585 nan 8.240 nan 0.000 0.477 259 M N 2.687 121.964 119.600 -0.539 0.000 2.520 259 M HA 0.835 5.315 4.480 -0.001 0.000 0.280 259 M C -1.131 174.516 176.300 -1.088 0.000 1.232 259 M CA -1.165 53.692 55.300 -0.738 0.000 0.892 259 M CB 1.562 33.959 32.600 -0.338 0.000 1.728 259 M HN 0.624 nan 8.290 nan 0.000 0.475 260 A N 2.598 124.434 122.820 -1.640 0.000 2.371 260 A HA 0.765 5.084 4.320 -0.001 0.000 0.257 260 A C -0.580 176.671 177.584 -0.554 0.000 1.089 260 A CA -0.554 50.601 52.037 -1.471 0.000 0.794 260 A CB 0.265 18.178 19.000 -1.812 0.000 1.029 260 A HN 0.805 nan 8.150 nan 0.000 0.488 261 I N 1.673 122.057 120.570 -0.309 0.000 2.378 261 I HA 0.251 4.421 4.170 -0.001 0.000 0.291 261 I C 0.504 176.563 176.117 -0.097 0.000 0.992 261 I CA -0.627 60.584 61.300 -0.149 0.000 1.154 261 I CB 1.706 39.661 38.000 -0.075 0.000 1.315 261 I HN 0.773 nan 8.210 nan 0.000 0.448 262 K N 4.752 125.105 120.400 -0.078 0.000 2.469 262 K HA 0.139 4.459 4.320 -0.001 0.000 0.274 262 K C 0.323 176.913 176.600 -0.016 0.000 0.983 262 K CA 0.725 56.987 56.287 -0.043 0.000 0.974 262 K CB 0.448 32.923 32.500 -0.042 0.000 0.913 262 K HN 0.776 nan 8.250 nan 0.000 0.493 263 S N 0.000 115.701 115.700 0.002 0.000 2.498 263 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 263 S CA 0.000 58.208 58.200 0.014 0.000 1.107 263 S CB 0.000 63.202 63.200 0.004 0.000 0.593 263 S HN 0.000 nan 8.310 nan 0.000 0.517