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 1wlc_1_A DATA FIRST_RESID 2 DATA SEQUENCE DRAEVRNIPF KLGMSLTVGG VVNSNATRFS INVGESTDSI AMHMDHRFSY DATA SEQUENCE GADQNVLVLN SLVHNVGWQQ EERSKKFPFT KGDHFQITIT FDTHTFYIQL DATA SEQUENCE SNGETVEFPN RNKDAAFNLI YLAGDARLTF VRLE 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.309 176.300 0.014 0.000 2.045 2 D CA 0.000 54.001 54.000 0.002 0.000 0.868 2 D CB 0.000 40.801 40.800 0.001 0.000 0.688 3 R N 1.361 121.870 120.500 0.015 0.000 2.738 3 R HA 0.632 4.968 4.340 -0.006 0.000 0.268 3 R C -0.201 176.130 176.300 0.051 0.000 1.062 3 R CA 0.089 56.222 56.100 0.055 0.000 1.158 3 R CB 0.567 30.899 30.300 0.054 0.000 1.046 3 R HN 0.145 nan 8.270 nan 0.000 0.493 4 A N 2.471 125.341 122.820 0.083 0.000 2.320 4 A HA 0.282 4.598 4.320 -0.006 0.000 0.287 4 A C -0.322 177.326 177.584 0.107 0.000 1.181 4 A CA -0.567 51.511 52.037 0.069 0.000 0.831 4 A CB 0.270 19.300 19.000 0.050 0.000 1.102 4 A HN 0.890 nan 8.150 nan 0.000 0.513 5 E N 0.948 121.194 120.200 0.076 0.000 2.413 5 E HA 0.622 4.968 4.350 -0.006 0.000 0.277 5 E C -1.808 174.835 176.600 0.071 0.000 0.958 5 E CA -0.932 55.530 56.400 0.103 0.000 0.779 5 E CB 1.812 31.564 29.700 0.087 0.000 1.278 5 E HN 0.236 nan 8.360 nan 0.000 0.456 6 V N 1.442 121.407 119.914 0.085 0.000 2.378 6 V HA 0.518 4.634 4.120 -0.006 0.000 0.288 6 V C -0.223 175.926 176.094 0.092 0.000 1.016 6 V CA -0.668 61.675 62.300 0.072 0.000 0.840 6 V CB 1.164 33.022 31.823 0.058 0.000 0.994 6 V HN 0.636 nan 8.190 nan 0.000 0.431 7 R N 3.548 124.093 120.500 0.076 0.000 2.621 7 R HA 0.463 4.800 4.340 -0.006 0.000 0.292 7 R C 0.428 176.773 176.300 0.076 0.000 0.969 7 R CA -0.354 55.793 56.100 0.078 0.000 0.887 7 R CB 0.937 31.267 30.300 0.050 0.000 1.180 7 R HN 0.874 nan 8.270 nan 0.000 0.450 8 N N 2.080 120.833 118.700 0.088 0.000 2.741 8 N HA -0.206 4.530 4.740 -0.006 0.000 0.251 8 N C -0.935 174.627 175.510 0.086 0.000 1.112 8 N CA 0.653 53.751 53.050 0.080 0.000 0.750 8 N CB -0.842 37.678 38.487 0.055 0.000 1.119 8 N HN 0.481 nan 8.380 nan 0.000 0.561 9 I N 1.010 121.643 120.570 0.105 0.000 2.337 9 I HA 0.283 4.449 4.170 -0.006 0.000 0.285 9 I C -2.193 174.023 176.117 0.166 0.000 1.041 9 I CA -1.821 59.546 61.300 0.112 0.000 1.199 9 I CB 0.853 38.910 38.000 0.096 0.000 1.370 9 I HN -0.262 nan 8.210 nan 0.000 0.470 10 P HA -0.080 nan 4.420 nan 0.000 0.263 10 P C -0.606 176.893 177.300 0.332 0.000 1.195 10 P CA 0.043 63.269 63.100 0.209 0.000 0.762 10 P CB 0.198 31.980 31.700 0.137 0.000 0.799 11 F N 5.177 125.273 119.950 0.245 0.000 2.334 11 F HA 0.351 4.874 4.527 -0.006 0.000 0.365 11 F C 0.077 176.160 175.800 0.472 0.000 1.124 11 F CA -1.158 57.054 58.000 0.353 0.000 1.166 11 F CB -0.047 39.212 39.000 0.432 0.000 1.355 11 F HN 0.113 nan 8.300 nan 0.000 0.532 12 K N 5.085 125.720 120.400 0.392 0.000 2.211 12 K HA 0.505 4.822 4.320 -0.006 0.000 0.237 12 K C -0.574 175.920 176.600 -0.177 0.000 1.002 12 K CA -1.206 55.173 56.287 0.153 0.000 0.885 12 K CB 1.830 34.381 32.500 0.086 0.000 1.136 12 K HN 0.495 nan 8.250 nan 0.000 0.448 13 L N 1.345 122.374 121.223 -0.323 0.000 2.559 13 L HA -0.047 4.290 4.340 -0.006 0.000 0.274 13 L C 1.286 177.946 176.870 -0.350 0.000 1.205 13 L CA 1.012 55.481 54.840 -0.619 0.000 0.907 13 L CB -0.221 41.647 42.059 -0.318 0.000 1.153 13 L HN 1.112 nan 8.230 nan 0.000 0.490 14 G N 2.456 111.033 108.800 -0.371 0.000 2.194 14 G HA2 -0.257 3.700 3.960 -0.006 0.000 0.236 14 G HA3 -0.257 3.700 3.960 -0.006 0.000 0.236 14 G C 0.197 175.073 174.900 -0.039 0.000 0.987 14 G CA -0.161 44.850 45.100 -0.150 0.000 0.635 14 G HN 0.462 nan 8.290 nan 0.000 0.520 15 M N 0.632 120.239 119.600 0.013 0.000 2.267 15 M HA 0.608 5.085 4.480 -0.006 0.000 0.303 15 M C 0.629 177.116 176.300 0.312 0.000 1.164 15 M CA -0.196 55.220 55.300 0.194 0.000 1.060 15 M CB 1.643 34.447 32.600 0.340 0.000 1.455 15 M HN 0.160 nan 8.290 nan 0.000 0.483 16 S N 0.903 116.758 115.700 0.258 0.000 2.513 16 S HA 0.707 5.173 4.470 -0.006 0.000 0.299 16 S C -1.599 173.035 174.600 0.057 0.000 1.087 16 S CA -0.818 57.520 58.200 0.229 0.000 1.012 16 S CB 1.257 64.540 63.200 0.138 0.000 1.044 16 S HN 0.515 nan 8.310 nan 0.000 0.485 17 L N 4.447 125.637 121.223 -0.054 0.000 2.316 17 L HA 0.654 4.991 4.340 -0.006 0.000 0.280 17 L C -0.750 176.087 176.870 -0.055 0.000 1.006 17 L CA 0.239 54.926 54.840 -0.256 0.000 0.836 17 L CB 1.482 43.125 42.059 -0.694 0.000 1.221 17 L HN 0.623 nan 8.230 nan 0.000 0.418 18 T N 5.184 119.728 114.554 -0.018 0.000 2.770 18 T HA 0.628 4.975 4.350 -0.006 0.000 0.283 18 T C -0.547 174.076 174.700 -0.129 0.000 0.988 18 T CA -0.406 61.703 62.100 0.015 0.000 0.957 18 T CB 1.278 70.228 68.868 0.136 0.000 0.930 18 T HN 0.553 nan 8.240 nan 0.000 0.443 19 V N 1.018 120.809 119.914 -0.205 0.000 2.555 19 V HA 1.031 5.147 4.120 -0.006 0.000 0.302 19 V C 0.135 175.861 176.094 -0.614 0.000 1.038 19 V CA -0.759 61.306 62.300 -0.392 0.000 0.887 19 V CB 1.519 33.254 31.823 -0.146 0.000 0.991 19 V HN 0.912 nan 8.190 nan 0.000 0.434 20 G N 1.580 109.645 108.800 -1.226 0.000 2.448 20 G HA2 0.878 4.835 3.960 -0.006 0.000 0.324 20 G HA3 0.878 4.835 3.960 -0.006 0.000 0.324 20 G C -0.250 174.164 174.900 -0.810 0.000 1.203 20 G CA -0.216 44.305 45.100 -0.966 0.000 0.954 20 G HN 1.489 nan 8.290 nan 0.000 0.480 21 G N -1.433 106.613 108.800 -1.257 0.000 2.664 21 G HA2 0.593 4.550 3.960 -0.006 0.000 0.303 21 G HA3 0.593 4.550 3.960 -0.006 0.000 0.303 21 G C -1.883 172.389 174.900 -1.048 0.000 1.243 21 G CA -0.308 44.173 45.100 -1.032 0.000 0.826 21 G HN 1.154 nan 8.290 nan 0.000 0.498 22 V N 0.523 120.053 119.914 -0.641 0.000 2.569 22 V HA 0.466 4.583 4.120 -0.006 0.000 0.301 22 V C -0.043 175.932 176.094 -0.198 0.000 1.044 22 V CA -0.677 61.355 62.300 -0.447 0.000 0.874 22 V CB 1.481 32.999 31.823 -0.509 0.000 1.002 22 V HN 0.652 nan 8.190 nan 0.000 0.424 23 V N 4.408 124.265 119.914 -0.096 0.000 2.637 23 V HA 0.140 4.257 4.120 -0.006 0.000 0.296 23 V C 0.815 176.776 176.094 -0.221 0.000 1.046 23 V CA -0.249 61.915 62.300 -0.227 0.000 1.066 23 V CB 0.345 32.071 31.823 -0.162 0.000 0.968 23 V HN 0.934 nan 8.190 nan 0.000 0.483 24 N N 2.726 121.295 118.700 -0.217 0.000 2.381 24 N HA 0.016 4.752 4.740 -0.006 0.000 0.241 24 N C 1.079 176.484 175.510 -0.176 0.000 1.279 24 N CA -0.039 52.914 53.050 -0.162 0.000 0.896 24 N CB 0.382 38.799 38.487 -0.117 0.000 1.118 24 N HN 0.683 nan 8.380 nan 0.000 0.438 25 S N 0.661 116.287 115.700 -0.123 0.000 2.382 25 S HA -0.065 4.401 4.470 -0.006 0.000 0.228 25 S C 0.700 175.234 174.600 -0.110 0.000 1.027 25 S CA 0.898 59.035 58.200 -0.106 0.000 0.991 25 S CB -0.044 63.118 63.200 -0.063 0.000 0.823 25 S HN 0.557 nan 8.310 nan 0.000 0.469 26 N N 1.316 119.960 118.700 -0.093 0.000 2.389 26 N HA 0.360 5.097 4.740 -0.006 0.000 0.260 26 N C -0.356 175.110 175.510 -0.072 0.000 1.191 26 N CA -0.035 52.975 53.050 -0.067 0.000 0.885 26 N CB 0.591 39.060 38.487 -0.030 0.000 1.162 26 N HN 0.263 nan 8.380 nan 0.000 0.512 27 A N 0.564 123.290 122.820 -0.157 0.000 2.565 27 A HA 0.114 4.430 4.320 -0.006 0.000 0.237 27 A C 1.618 179.214 177.584 0.020 0.000 1.053 27 A CA 0.421 52.386 52.037 -0.119 0.000 0.755 27 A CB 0.250 19.062 19.000 -0.313 0.000 0.980 27 A HN 0.396 nan 8.150 nan 0.000 0.506 28 T N 0.168 114.791 114.554 0.115 0.000 2.901 28 T HA 0.230 4.576 4.350 -0.006 0.000 0.252 28 T C 0.644 175.515 174.700 0.285 0.000 1.035 28 T CA 0.842 63.055 62.100 0.189 0.000 1.142 28 T CB -0.161 68.793 68.868 0.144 0.000 0.869 28 T HN 1.062 nan 8.240 nan 0.000 0.442 29 R N 0.173 120.808 120.500 0.226 0.000 2.687 29 R HA 0.576 4.913 4.340 -0.006 0.000 0.265 29 R C -1.881 174.529 176.300 0.182 0.000 1.048 29 R CA -1.166 55.039 56.100 0.176 0.000 0.884 29 R CB 0.763 30.982 30.300 -0.135 0.000 1.258 29 R HN 0.394 nan 8.270 nan 0.000 0.469 30 F N -0.565 119.388 119.950 0.006 0.000 2.613 30 F HA 0.787 5.310 4.527 -0.007 0.000 0.310 30 F C -1.226 174.511 175.800 -0.105 0.000 1.085 30 F CA -0.779 57.180 58.000 -0.069 0.000 0.945 30 F CB 2.263 41.196 39.000 -0.113 0.000 1.298 30 F HN 0.789 nan 8.300 nan 0.000 0.455 31 S N 3.042 118.667 115.700 -0.126 0.000 2.568 31 S HA 0.813 5.279 4.470 -0.006 0.000 0.293 31 S C -1.185 173.338 174.600 -0.128 0.000 1.089 31 S CA -0.843 57.181 58.200 -0.294 0.000 0.945 31 S CB 1.847 64.875 63.200 -0.286 0.000 1.077 31 S HN 0.697 nan 8.310 nan 0.000 0.485 32 I N 2.605 123.057 120.570 -0.197 0.000 2.392 32 I HA 0.446 4.613 4.170 -0.006 0.000 0.295 32 I C -0.321 175.614 176.117 -0.303 0.000 0.985 32 I CA -0.578 60.624 61.300 -0.163 0.000 1.221 32 I CB 0.855 38.818 38.000 -0.061 0.000 1.366 32 I HN 0.718 nan 8.210 nan 0.000 0.467 33 N N 5.159 123.641 118.700 -0.363 0.000 2.249 33 N HA 0.528 5.265 4.740 -0.006 0.000 0.296 33 N C -1.200 174.135 175.510 -0.293 0.000 1.051 33 N CA -0.409 52.391 53.050 -0.417 0.000 0.815 33 N CB 3.378 41.390 38.487 -0.792 0.000 1.487 33 N HN 0.210 nan 8.380 nan 0.000 0.475 34 V N 0.849 120.585 119.914 -0.297 0.000 2.483 34 V HA 0.846 4.962 4.120 -0.006 0.000 0.297 34 V C 0.489 176.365 176.094 -0.362 0.000 1.027 34 V CA -0.304 61.832 62.300 -0.274 0.000 0.855 34 V CB 1.141 32.746 31.823 -0.363 0.000 0.995 34 V HN 0.981 nan 8.190 nan 0.000 0.424 35 G N 4.002 112.738 108.800 -0.108 0.000 2.565 35 G HA2 0.399 4.355 3.960 -0.006 0.000 0.142 35 G HA3 0.399 4.355 3.960 -0.006 0.000 0.142 35 G C -0.278 174.770 174.900 0.247 0.000 1.181 35 G CA 0.030 45.162 45.100 0.053 0.000 1.066 35 G HN 0.485 nan 8.290 nan 0.000 0.530 36 E N -0.642 119.663 120.200 0.174 0.000 2.332 36 E HA 0.369 4.715 4.350 -0.006 0.000 0.202 36 E C 0.871 177.516 176.600 0.075 0.000 0.877 36 E CA 0.818 57.296 56.400 0.130 0.000 0.979 36 E CB 1.092 30.842 29.700 0.085 0.000 0.969 36 E HN 0.709 nan 8.360 nan 0.000 0.495 37 S N -1.705 114.035 115.700 0.067 0.000 2.661 37 S HA 0.168 4.634 4.470 -0.006 0.000 0.268 37 S C 0.704 175.349 174.600 0.076 0.000 1.162 37 S CA -0.155 58.058 58.200 0.022 0.000 0.817 37 S CB 0.587 63.746 63.200 -0.068 0.000 1.141 37 S HN 0.040 nan 8.310 nan 0.000 0.477 38 T N -2.363 112.180 114.554 -0.018 0.000 3.113 38 T HA 0.112 4.459 4.350 -0.006 0.000 0.263 38 T C 0.498 175.226 174.700 0.047 0.000 1.143 38 T CA 1.681 63.796 62.100 0.026 0.000 1.090 38 T CB -0.581 68.198 68.868 -0.149 0.000 0.922 38 T HN 0.607 nan 8.240 nan 0.000 0.521 39 D N 0.196 120.590 120.400 -0.009 0.000 2.513 39 D HA 0.248 4.884 4.640 -0.006 0.000 0.222 39 D C -0.433 175.840 176.300 -0.045 0.000 1.210 39 D CA -0.300 53.684 54.000 -0.027 0.000 0.825 39 D CB 0.425 41.273 40.800 0.080 0.000 1.037 39 D HN 0.271 nan 8.370 nan 0.000 0.506 40 S N 0.437 116.109 115.700 -0.047 0.000 2.461 40 S HA 0.460 4.926 4.470 -0.006 0.000 0.216 40 S C -1.258 173.335 174.600 -0.012 0.000 1.201 40 S CA -0.583 57.597 58.200 -0.033 0.000 1.171 40 S CB -0.254 62.937 63.200 -0.015 0.000 1.169 40 S HN 0.135 nan 8.310 nan 0.000 0.456 41 I N 3.581 124.105 120.570 -0.077 0.000 2.418 41 I HA 0.462 4.629 4.170 -0.006 0.000 0.287 41 I C 0.954 177.032 176.117 -0.064 0.000 1.008 41 I CA -0.785 60.472 61.300 -0.072 0.000 1.104 41 I CB 1.884 39.831 38.000 -0.087 0.000 1.264 41 I HN 0.612 nan 8.210 nan 0.000 0.438 42 A N 6.658 129.418 122.820 -0.100 0.000 2.021 42 A HA 0.227 4.544 4.320 -0.006 0.000 0.216 42 A C 0.911 178.383 177.584 -0.187 0.000 1.163 42 A CA 0.943 52.966 52.037 -0.023 0.000 0.676 42 A CB 0.323 19.380 19.000 0.095 0.000 0.818 42 A HN 0.613 nan 8.150 nan 0.000 0.453 43 M N 0.751 120.031 119.600 -0.534 0.000 2.098 43 M HA 0.278 4.755 4.480 -0.006 0.000 0.265 43 M C -1.739 174.266 176.300 -0.491 0.000 0.940 43 M CA -0.486 54.363 55.300 -0.752 0.000 1.007 43 M CB 1.146 32.832 32.600 -1.523 0.000 1.823 43 M HN 0.449 nan 8.290 nan 0.000 0.453 44 H N 5.002 123.791 119.070 -0.468 0.000 2.488 44 H HA 0.626 5.179 4.556 -0.005 0.000 0.322 44 H C -1.485 173.555 175.328 -0.480 0.000 1.078 44 H CA -0.131 55.709 56.048 -0.348 0.000 1.260 44 H CB 1.124 30.874 29.762 -0.021 0.000 1.425 44 H HN 0.772 nan 8.280 nan 0.000 0.471 45 M N 5.214 124.286 119.600 -0.880 0.000 2.085 45 M HA 0.249 4.726 4.480 -0.006 0.000 0.309 45 M C -1.626 174.063 176.300 -1.018 0.000 0.947 45 M CA -0.811 53.970 55.300 -0.866 0.000 0.918 45 M CB 0.828 33.043 32.600 -0.641 0.000 1.504 45 M HN 0.671 nan 8.290 nan 0.000 0.420 46 D N 2.819 122.615 120.400 -1.007 0.000 2.193 46 D HA 0.303 4.939 4.640 -0.006 0.000 0.244 46 D C -1.381 174.455 176.300 -0.773 0.000 1.064 46 D CA 0.031 53.542 54.000 -0.815 0.000 0.845 46 D CB 0.830 41.285 40.800 -0.575 0.000 1.148 46 D HN 0.607 nan 8.370 nan 0.000 0.464 47 H N 2.527 121.084 119.070 -0.855 0.000 2.691 47 H HA 0.404 4.956 4.556 -0.006 0.000 0.281 47 H C -0.246 174.783 175.328 -0.498 0.000 1.121 47 H CA -0.475 55.075 56.048 -0.831 0.000 1.254 47 H CB 0.588 29.377 29.762 -1.621 0.000 1.390 47 H HN 0.019 nan 8.280 nan 0.000 0.491 48 R N 3.391 123.723 120.500 -0.280 0.000 2.233 48 R HA 0.170 4.506 4.340 -0.006 0.000 0.334 48 R C -0.086 176.004 176.300 -0.350 0.000 1.037 48 R CA -0.245 55.714 56.100 -0.236 0.000 0.920 48 R CB 0.318 30.501 30.300 -0.195 0.000 1.137 48 R HN 0.540 nan 8.270 nan 0.000 0.492 49 F N -0.034 119.952 119.950 0.061 0.000 2.149 49 F HA 0.010 4.533 4.527 -0.007 0.000 0.294 49 F C 1.320 177.115 175.800 -0.008 0.000 1.095 49 F CA 0.650 58.689 58.000 0.064 0.000 1.276 49 F CB 0.324 39.431 39.000 0.179 0.000 1.023 49 F HN 0.256 nan 8.300 nan 0.000 0.480 50 S N -1.290 114.541 115.700 0.219 0.000 2.720 50 S HA 0.433 4.899 4.470 -0.006 0.000 0.278 50 S C -2.030 172.685 174.600 0.191 0.000 1.172 50 S CA -0.333 57.948 58.200 0.134 0.000 1.019 50 S CB 0.364 63.635 63.200 0.119 0.000 1.049 50 S HN 0.149 nan 8.310 nan 0.000 0.483 51 Y N 4.514 124.794 120.300 -0.033 0.000 2.278 51 Y HA 0.486 5.032 4.550 -0.005 0.000 0.328 51 Y C 0.410 176.276 175.900 -0.057 0.000 1.166 51 Y CA 0.361 58.437 58.100 -0.041 0.000 1.211 51 Y CB 0.584 39.008 38.460 -0.061 0.000 1.167 51 Y HN 1.131 nan 8.280 nan 0.000 0.434 52 G N 3.284 111.885 108.800 -0.332 0.000 2.591 52 G HA2 -0.312 3.644 3.960 -0.006 0.000 0.298 52 G HA3 -0.312 3.644 3.960 -0.006 0.000 0.298 52 G C 1.062 175.871 174.900 -0.151 0.000 1.195 52 G CA 0.574 45.496 45.100 -0.296 0.000 0.989 52 G HN 1.569 nan 8.290 nan 0.000 0.551 53 A N -0.083 122.654 122.820 -0.137 0.000 2.235 53 A HA 0.367 4.683 4.320 -0.006 0.000 0.208 53 A C 0.748 178.282 177.584 -0.083 0.000 1.172 53 A CA 1.499 53.480 52.037 -0.093 0.000 0.786 53 A CB -0.069 18.879 19.000 -0.087 0.000 0.804 53 A HN 0.503 nan 8.150 nan 0.000 0.479 54 D N 1.822 122.176 120.400 -0.077 0.000 2.347 54 D HA 0.352 4.989 4.640 -0.006 0.000 0.235 54 D C -0.377 175.868 176.300 -0.092 0.000 1.149 54 D CA 0.341 54.296 54.000 -0.075 0.000 0.850 54 D CB 0.821 41.611 40.800 -0.016 0.000 1.061 54 D HN 0.280 nan 8.370 nan 0.000 0.487 55 Q N 1.862 121.570 119.800 -0.153 0.000 2.321 55 Q HA 0.281 4.618 4.340 -0.006 0.000 0.270 55 Q C -0.326 175.442 176.000 -0.387 0.000 1.032 55 Q CA -0.808 54.878 55.803 -0.195 0.000 0.784 55 Q CB 1.557 30.230 28.738 -0.109 0.000 1.264 55 Q HN 0.238 nan 8.270 nan 0.000 0.448 56 N N -0.249 118.030 118.700 -0.702 0.000 2.714 56 N HA -0.158 4.578 4.740 -0.006 0.000 0.253 56 N C -1.032 173.697 175.510 -1.302 0.000 1.024 56 N CA 0.662 52.831 53.050 -1.468 0.000 0.726 56 N CB -0.917 37.195 38.487 -0.625 0.000 0.908 56 N HN 0.478 nan 8.380 nan 0.000 0.542 57 V N -0.343 118.945 119.914 -1.043 0.000 2.876 57 V HA 0.614 4.730 4.120 -0.006 0.000 0.312 57 V C -0.459 175.476 176.094 -0.266 0.000 1.085 57 V CA -0.982 61.050 62.300 -0.446 0.000 0.945 57 V CB 2.128 33.786 31.823 -0.276 0.000 1.017 57 V HN 0.191 nan 8.190 nan 0.000 0.428 58 L N 5.984 127.142 121.223 -0.108 0.000 2.292 58 L HA 0.603 4.940 4.340 -0.006 0.000 0.284 58 L C -0.690 176.025 176.870 -0.259 0.000 1.065 58 L CA -0.628 54.077 54.840 -0.226 0.000 0.806 58 L CB 1.716 43.645 42.059 -0.217 0.000 1.175 58 L HN 0.441 nan 8.230 nan 0.000 0.431 59 V N 5.166 124.879 119.914 -0.335 0.000 2.409 59 V HA 0.437 4.553 4.120 -0.006 0.000 0.291 59 V C -0.202 175.676 176.094 -0.360 0.000 1.020 59 V CA -0.477 61.658 62.300 -0.275 0.000 0.848 59 V CB 1.941 33.624 31.823 -0.234 0.000 0.990 59 V HN 0.451 nan 8.190 nan 0.000 0.430 60 L N 5.056 126.092 121.223 -0.312 0.000 2.346 60 L HA 0.743 5.080 4.340 -0.006 0.000 0.274 60 L C -0.080 176.553 176.870 -0.396 0.000 1.007 60 L CA 0.137 54.677 54.840 -0.501 0.000 0.818 60 L CB 1.859 43.538 42.059 -0.632 0.000 1.284 60 L HN 0.677 nan 8.230 nan 0.000 0.424 61 N N -0.474 117.955 118.700 -0.452 0.000 3.227 61 N HA 0.553 5.289 4.740 -0.006 0.000 0.241 61 N C -1.678 173.968 175.510 0.226 0.000 1.480 61 N CA -0.401 52.695 53.050 0.077 0.000 0.886 61 N CB 1.883 40.493 38.487 0.204 0.000 1.406 61 N HN 0.560 nan 8.380 nan 0.000 0.514 62 S N -0.017 115.946 115.700 0.439 0.000 2.600 62 S HA 0.804 5.271 4.470 -0.006 0.000 0.300 62 S C -1.232 173.422 174.600 0.090 0.000 1.087 62 S CA -0.719 57.644 58.200 0.271 0.000 0.965 62 S CB 1.977 65.340 63.200 0.272 0.000 1.089 62 S HN 0.523 nan 8.310 nan 0.000 0.496 63 L N 1.962 123.044 121.223 -0.236 0.000 2.376 63 L HA 0.722 5.058 4.340 -0.006 0.000 0.275 63 L C -1.478 175.204 176.870 -0.313 0.000 0.987 63 L CA -0.533 53.914 54.840 -0.655 0.000 0.828 63 L CB 1.702 42.954 42.059 -1.346 0.000 1.249 63 L HN 0.656 nan 8.230 nan 0.000 0.409 64 V N 4.220 123.988 119.914 -0.244 0.000 2.435 64 V HA 0.293 4.410 4.120 -0.006 0.000 0.290 64 V C -0.289 175.754 176.094 -0.086 0.000 1.030 64 V CA -0.758 61.482 62.300 -0.099 0.000 0.881 64 V CB 1.164 32.953 31.823 -0.057 0.000 0.983 64 V HN 0.851 nan 8.190 nan 0.000 0.445 65 H N 5.643 124.645 119.070 -0.114 0.000 3.070 65 H HA 0.008 4.561 4.556 -0.006 0.000 0.313 65 H C 1.138 176.417 175.328 -0.080 0.000 0.997 65 H CA 1.527 57.517 56.048 -0.097 0.000 1.438 65 H CB -0.272 29.455 29.762 -0.058 0.000 1.455 65 H HN 0.851 nan 8.280 nan 0.000 0.575 66 N N 2.628 121.029 118.700 -0.499 0.000 2.741 66 N HA -0.243 4.493 4.740 -0.006 0.000 0.251 66 N C -0.465 174.907 175.510 -0.230 0.000 1.112 66 N CA 0.674 53.465 53.050 -0.432 0.000 0.750 66 N CB -0.563 37.557 38.487 -0.612 0.000 1.119 66 N HN 0.372 nan 8.380 nan 0.000 0.561 67 V N -1.522 118.288 119.914 -0.173 0.000 3.161 67 V HA 0.521 4.638 4.120 -0.006 0.000 0.221 67 V C 1.010 177.044 176.094 -0.101 0.000 1.296 67 V CA 1.011 63.244 62.300 -0.111 0.000 1.306 67 V CB 0.862 32.635 31.823 -0.083 0.000 1.171 67 V HN 0.614 nan 8.190 nan 0.000 0.513 68 G N -1.140 107.564 108.800 -0.161 0.000 2.343 68 G HA2 -0.048 3.908 3.960 -0.006 0.000 0.465 68 G HA3 -0.048 3.908 3.960 -0.006 0.000 0.465 68 G C -1.619 173.145 174.900 -0.227 0.000 1.282 68 G CA -0.621 44.365 45.100 -0.190 0.000 0.996 68 G HN 0.190 nan 8.290 nan 0.000 0.521 69 W N 1.388 122.677 121.300 -0.018 0.000 2.190 69 W HA 0.533 5.189 4.660 -0.007 0.000 0.330 69 W C 1.149 177.673 176.519 0.008 0.000 1.299 69 W CA -0.324 57.010 57.345 -0.018 0.000 1.215 69 W CB 0.743 30.181 29.460 -0.037 0.000 1.147 69 W HN 0.592 nan 8.180 nan 0.000 0.563 70 Q N 0.931 120.896 119.800 0.275 0.000 2.931 70 Q HA 0.108 4.444 4.340 -0.006 0.000 0.198 70 Q C -0.331 175.779 176.000 0.183 0.000 1.137 70 Q CA -0.663 55.249 55.803 0.182 0.000 0.590 70 Q CB -0.659 28.172 28.738 0.154 0.000 4.856 70 Q HN 0.401 nan 8.270 nan 0.000 0.348 71 Q N 1.401 121.291 119.800 0.150 0.000 2.296 71 Q HA 0.071 4.407 4.340 -0.006 0.000 0.262 71 Q C -1.015 175.084 176.000 0.164 0.000 0.981 71 Q CA 0.489 56.367 55.803 0.126 0.000 0.905 71 Q CB 0.467 29.256 28.738 0.086 0.000 1.186 71 Q HN 0.182 nan 8.270 nan 0.000 0.399 72 E N 2.891 123.159 120.200 0.113 0.000 2.366 72 E HA 0.159 4.506 4.350 -0.006 0.000 0.266 72 E C -0.605 176.056 176.600 0.101 0.000 1.051 72 E CA -0.100 56.354 56.400 0.091 0.000 0.884 72 E CB 0.880 30.582 29.700 0.004 0.000 1.006 72 E HN 0.578 nan 8.360 nan 0.000 0.417 73 E N 1.754 122.022 120.200 0.114 0.000 2.277 73 E HA 0.471 4.817 4.350 -0.006 0.000 0.266 73 E C -0.623 175.982 176.600 0.009 0.000 0.901 73 E CA -0.716 55.744 56.400 0.100 0.000 0.782 73 E CB 2.013 31.853 29.700 0.234 0.000 1.228 73 E HN 0.262 nan 8.360 nan 0.000 0.424 74 R N 0.468 120.966 120.500 -0.004 0.000 2.837 74 R HA 0.576 4.913 4.340 -0.006 0.000 0.271 74 R C -1.046 175.236 176.300 -0.029 0.000 0.993 74 R CA -0.740 55.332 56.100 -0.047 0.000 0.931 74 R CB 2.345 32.612 30.300 -0.055 0.000 1.206 74 R HN 0.381 nan 8.270 nan 0.000 0.474 75 S N 0.056 115.728 115.700 -0.046 0.000 2.541 75 S HA 0.303 4.770 4.470 -0.006 0.000 0.280 75 S C -0.234 174.360 174.600 -0.010 0.000 1.112 75 S CA -0.724 57.468 58.200 -0.014 0.000 0.925 75 S CB 1.250 64.451 63.200 0.001 0.000 1.067 75 S HN 0.487 nan 8.310 nan 0.000 0.479 76 K N 2.262 122.665 120.400 0.006 0.000 2.444 76 K HA 0.177 4.494 4.320 -0.006 0.000 0.193 76 K C -0.191 176.454 176.600 0.075 0.000 1.024 76 K CA 0.183 56.476 56.287 0.010 0.000 1.077 76 K CB -0.102 32.395 32.500 -0.004 0.000 0.833 76 K HN 0.513 nan 8.250 nan 0.000 0.517 77 K N 0.653 121.109 120.400 0.092 0.000 2.412 77 K HA 0.046 4.362 4.320 -0.006 0.000 0.284 77 K C -0.428 176.325 176.600 0.254 0.000 1.046 77 K CA 0.240 56.602 56.287 0.124 0.000 0.999 77 K CB 0.114 32.664 32.500 0.082 0.000 0.941 77 K HN -0.096 nan 8.250 nan 0.000 0.474 78 F N 5.608 125.585 119.950 0.044 0.000 2.872 78 F HA 0.196 4.720 4.527 -0.004 0.000 0.363 78 F C -2.131 173.710 175.800 0.069 0.000 1.357 78 F CA -1.697 56.393 58.000 0.149 0.000 1.174 78 F CB 1.393 40.439 39.000 0.077 0.000 1.860 78 F HN 0.385 nan 8.300 nan 0.000 0.615 79 P HA 0.200 nan 4.420 nan 0.000 0.218 79 P C -1.168 175.708 177.300 -0.707 0.000 1.793 79 P CA 0.337 63.178 63.100 -0.431 0.000 0.941 79 P CB -0.515 30.917 31.700 -0.446 0.000 1.919 80 F N -0.549 119.316 119.950 -0.141 0.000 2.569 80 F HA 0.422 4.946 4.527 -0.005 0.000 0.312 80 F C 0.351 176.285 175.800 0.223 0.000 1.109 80 F CA -0.422 57.530 58.000 -0.080 0.000 0.919 80 F CB 2.239 40.968 39.000 -0.451 0.000 1.211 80 F HN -0.276 nan 8.300 nan 0.000 0.446 81 T N 2.245 117.047 114.554 0.413 0.000 2.879 81 T HA 0.305 4.651 4.350 -0.006 0.000 0.290 81 T C -0.587 174.204 174.700 0.151 0.000 0.993 81 T CA -1.138 61.150 62.100 0.315 0.000 0.975 81 T CB 1.431 70.409 68.868 0.184 0.000 0.981 81 T HN 0.352 nan 8.240 nan 0.000 0.439 82 K N 1.451 121.837 120.400 -0.024 0.000 2.524 82 K HA 0.278 4.595 4.320 -0.006 0.000 0.279 82 K C 1.411 177.954 176.600 -0.096 0.000 0.993 82 K CA 1.221 57.364 56.287 -0.240 0.000 1.030 82 K CB 0.124 32.458 32.500 -0.278 0.000 0.891 82 K HN 0.995 nan 8.250 nan 0.000 0.488 83 G N 2.411 111.143 108.800 -0.113 0.000 2.268 83 G HA2 -0.213 3.744 3.960 -0.006 0.000 0.240 83 G HA3 -0.213 3.744 3.960 -0.006 0.000 0.240 83 G C -0.230 174.637 174.900 -0.055 0.000 1.010 83 G CA 0.122 45.177 45.100 -0.074 0.000 0.618 83 G HN 0.631 nan 8.290 nan 0.000 0.516 84 D N 0.374 120.767 120.400 -0.010 0.000 2.272 84 D HA 0.516 5.152 4.640 -0.006 0.000 0.247 84 D C 0.392 176.701 176.300 0.016 0.000 0.990 84 D CA -0.576 53.450 54.000 0.044 0.000 0.931 84 D CB 0.455 41.324 40.800 0.114 0.000 1.195 84 D HN 0.294 nan 8.370 nan 0.000 0.477 85 H N 0.597 119.682 119.070 0.027 0.000 2.871 85 H HA 0.196 4.750 4.556 -0.004 0.000 0.355 85 H C -0.146 175.243 175.328 0.102 0.000 1.092 85 H CA 0.536 56.567 56.048 -0.030 0.000 1.420 85 H CB 0.412 30.149 29.762 -0.041 0.000 1.400 85 H HN 0.345 nan 8.280 nan 0.000 0.604 86 F N -0.371 119.660 119.950 0.136 0.000 2.629 86 F HA 0.504 5.028 4.527 -0.006 0.000 0.316 86 F C -0.981 174.898 175.800 0.131 0.000 1.081 86 F CA -1.098 56.991 58.000 0.149 0.000 0.954 86 F CB 1.887 41.050 39.000 0.270 0.000 1.337 86 F HN 0.371 nan 8.300 nan 0.000 0.474 87 Q N 2.104 122.126 119.800 0.370 0.000 2.315 87 Q HA 0.691 5.027 4.340 -0.006 0.000 0.273 87 Q C -2.046 174.144 176.000 0.316 0.000 1.053 87 Q CA -0.679 55.271 55.803 0.245 0.000 0.817 87 Q CB 2.796 31.654 28.738 0.200 0.000 1.326 87 Q HN 0.846 nan 8.270 nan 0.000 0.423 88 I N 1.982 122.715 120.570 0.272 0.000 2.545 88 I HA 0.473 4.639 4.170 -0.006 0.000 0.292 88 I C -0.725 175.486 176.117 0.156 0.000 1.040 88 I CA -0.723 60.723 61.300 0.244 0.000 1.068 88 I CB 2.619 40.782 38.000 0.271 0.000 1.251 88 I HN 0.520 nan 8.210 nan 0.000 0.424 89 T N 6.326 120.976 114.554 0.159 0.000 2.841 89 T HA 0.678 5.024 4.350 -0.006 0.000 0.283 89 T C -0.458 174.361 174.700 0.199 0.000 1.000 89 T CA -0.365 61.825 62.100 0.151 0.000 0.977 89 T CB 1.493 70.448 68.868 0.145 0.000 0.979 89 T HN 0.260 nan 8.240 nan 0.000 0.446 90 I N 2.978 123.689 120.570 0.235 0.000 2.498 90 I HA 0.557 4.723 4.170 -0.006 0.000 0.290 90 I C 0.389 176.840 176.117 0.557 0.000 1.032 90 I CA -0.707 60.828 61.300 0.393 0.000 1.073 90 I CB 2.355 40.609 38.000 0.423 0.000 1.251 90 I HN 0.710 nan 8.210 nan 0.000 0.426 91 T N 2.022 116.919 114.554 0.573 0.000 2.864 91 T HA 0.864 5.210 4.350 -0.006 0.000 0.289 91 T C -0.786 174.257 174.700 0.571 0.000 1.082 91 T CA -0.764 61.655 62.100 0.531 0.000 1.009 91 T CB 2.247 71.285 68.868 0.283 0.000 1.234 91 T HN 0.487 nan 8.240 nan 0.000 0.526 92 F N -0.869 119.198 119.950 0.194 0.000 2.703 92 F HA 0.754 5.279 4.527 -0.005 0.000 0.308 92 F C -1.570 174.216 175.800 -0.023 0.000 1.126 92 F CA -1.148 56.844 58.000 -0.014 0.000 0.959 92 F CB 0.770 39.489 39.000 -0.467 0.000 1.297 92 F HN 0.823 nan 8.300 nan 0.000 0.441 93 D N -0.971 119.473 120.400 0.073 0.000 2.712 93 D HA 0.349 4.985 4.640 -0.006 0.000 0.252 93 D C 0.857 177.163 176.300 0.010 0.000 1.123 93 D CA 0.110 54.096 54.000 -0.022 0.000 1.109 93 D CB 0.397 41.234 40.800 0.061 0.000 1.313 93 D HN 0.664 nan 8.370 nan 0.000 0.629 94 T N -3.778 110.707 114.554 -0.116 0.000 3.035 94 T HA -0.066 4.280 4.350 -0.006 0.000 0.268 94 T C 0.995 175.435 174.700 -0.435 0.000 1.109 94 T CA 1.274 63.209 62.100 -0.276 0.000 1.119 94 T CB -0.608 68.038 68.868 -0.371 0.000 0.900 94 T HN 0.477 nan 8.240 nan 0.000 0.503 95 H N 0.027 119.077 119.070 -0.033 0.000 2.604 95 H HA 0.340 4.893 4.556 -0.006 0.000 0.273 95 H C 0.140 175.398 175.328 -0.116 0.000 0.971 95 H CA 0.462 56.476 56.048 -0.058 0.000 1.249 95 H CB 0.895 30.639 29.762 -0.030 0.000 1.449 95 H HN 0.272 nan 8.280 nan 0.000 0.512 96 T N 0.076 114.577 114.554 -0.088 0.000 2.933 96 T HA 0.305 4.652 4.350 -0.006 0.000 0.305 96 T C -1.157 173.348 174.700 -0.326 0.000 1.092 96 T CA -0.720 61.234 62.100 -0.244 0.000 1.008 96 T CB 1.643 70.201 68.868 -0.518 0.000 1.102 96 T HN -0.092 nan 8.240 nan 0.000 0.469 97 F N 1.933 121.824 119.950 -0.098 0.000 2.410 97 F HA 0.478 5.001 4.527 -0.007 0.000 0.349 97 F C -0.222 175.528 175.800 -0.083 0.000 1.117 97 F CA -0.659 57.366 58.000 0.042 0.000 1.104 97 F CB 0.784 39.867 39.000 0.139 0.000 1.122 97 F HN 0.518 nan 8.300 nan 0.000 0.483 98 Y N 4.485 125.011 120.300 0.376 0.000 2.369 98 Y HA 0.533 5.081 4.550 -0.004 0.000 0.337 98 Y C -0.261 175.789 175.900 0.250 0.000 0.961 98 Y CA -0.648 57.606 58.100 0.256 0.000 1.186 98 Y CB 0.842 39.418 38.460 0.194 0.000 1.139 98 Y HN 0.343 nan 8.280 nan 0.000 0.494 99 I N 3.552 124.316 120.570 0.324 0.000 2.362 99 I HA 0.294 4.461 4.170 -0.006 0.000 0.289 99 I C -0.545 175.688 176.117 0.195 0.000 0.994 99 I CA -0.621 60.818 61.300 0.231 0.000 1.158 99 I CB 1.736 39.821 38.000 0.143 0.000 1.315 99 I HN 0.492 nan 8.210 nan 0.000 0.451 100 Q N 6.424 126.333 119.800 0.181 0.000 2.322 100 Q HA 0.602 4.939 4.340 -0.006 0.000 0.265 100 Q C -1.199 174.888 176.000 0.144 0.000 0.985 100 Q CA -0.659 55.231 55.803 0.146 0.000 0.849 100 Q CB 1.611 30.427 28.738 0.130 0.000 1.274 100 Q HN 0.608 nan 8.270 nan 0.000 0.449 101 L N 1.333 122.627 121.223 0.117 0.000 2.490 101 L HA 0.293 4.629 4.340 -0.006 0.000 0.245 101 L C 1.399 178.292 176.870 0.038 0.000 1.185 101 L CA -0.466 54.438 54.840 0.106 0.000 0.813 101 L CB 0.641 42.720 42.059 0.033 0.000 1.233 101 L HN 0.739 nan 8.230 nan 0.000 0.489 102 S N 0.521 116.187 115.700 -0.057 0.000 2.400 102 S HA -0.137 4.329 4.470 -0.006 0.000 0.232 102 S C 1.278 175.846 174.600 -0.053 0.000 1.025 102 S CA 1.537 59.713 58.200 -0.041 0.000 0.993 102 S CB -0.456 62.681 63.200 -0.105 0.000 0.808 102 S HN 0.797 nan 8.310 nan 0.000 0.478 103 N N 0.583 119.225 118.700 -0.096 0.000 2.322 103 N HA 0.183 4.920 4.740 -0.006 0.000 0.194 103 N C 1.018 176.519 175.510 -0.015 0.000 1.126 103 N CA 0.808 53.826 53.050 -0.053 0.000 0.845 103 N CB -0.151 38.291 38.487 -0.075 0.000 0.976 103 N HN 0.410 nan 8.380 nan 0.000 0.475 104 G N -0.230 108.573 108.800 0.005 0.000 2.195 104 G HA2 -0.289 3.668 3.960 -0.006 0.000 0.246 104 G HA3 -0.289 3.668 3.960 -0.006 0.000 0.246 104 G C -0.242 174.678 174.900 0.033 0.000 0.984 104 G CA 0.091 45.207 45.100 0.026 0.000 0.633 104 G HN 0.484 nan 8.290 nan 0.000 0.525 105 E N 1.133 121.346 120.200 0.022 0.000 2.408 105 E HA 0.472 4.818 4.350 -0.006 0.000 0.259 105 E C 0.739 177.376 176.600 0.061 0.000 1.110 105 E CA 0.777 57.199 56.400 0.036 0.000 0.929 105 E CB 0.640 30.355 29.700 0.024 0.000 0.971 105 E HN 0.487 nan 8.360 nan 0.000 0.438 106 T N -2.045 112.555 114.554 0.077 0.000 2.916 106 T HA 0.639 4.986 4.350 -0.006 0.000 0.292 106 T C -0.420 174.343 174.700 0.105 0.000 1.055 106 T CA -0.951 61.214 62.100 0.108 0.000 1.009 106 T CB 1.388 70.336 68.868 0.134 0.000 1.118 106 T HN 0.296 nan 8.240 nan 0.000 0.497 107 V N -1.228 118.757 119.914 0.118 0.000 2.962 107 V HA 0.951 5.067 4.120 -0.006 0.000 0.313 107 V C -1.319 174.862 176.094 0.144 0.000 1.099 107 V CA -1.120 61.243 62.300 0.106 0.000 0.971 107 V CB 1.689 33.547 31.823 0.059 0.000 1.028 107 V HN 0.999 nan 8.190 nan 0.000 0.430 108 E N 2.074 122.357 120.200 0.138 0.000 2.288 108 E HA 0.826 5.173 4.350 -0.006 0.000 0.268 108 E C -1.553 175.166 176.600 0.198 0.000 0.885 108 E CA -0.296 56.177 56.400 0.121 0.000 0.767 108 E CB 2.682 32.412 29.700 0.049 0.000 1.220 108 E HN 0.763 nan 8.360 nan 0.000 0.427 109 F N 2.623 122.590 119.950 0.027 0.000 2.608 109 F HA 0.521 5.044 4.527 -0.007 0.000 0.309 109 F C -2.685 173.196 175.800 0.135 0.000 1.103 109 F CA -2.328 55.707 58.000 0.059 0.000 0.954 109 F CB 1.980 40.996 39.000 0.028 0.000 1.267 109 F HN 0.245 nan 8.300 nan 0.000 0.444 110 P HA 0.075 nan 4.420 nan 0.000 0.275 110 P C -1.258 175.966 177.300 -0.127 0.000 1.227 110 P CA -0.075 62.813 63.100 -0.352 0.000 0.781 110 P CB 0.728 32.182 31.700 -0.410 0.000 0.906 111 N N 2.570 121.275 118.700 0.009 0.000 2.605 111 N HA 0.049 4.786 4.740 -0.006 0.000 0.258 111 N C 1.194 176.736 175.510 0.055 0.000 1.156 111 N CA -0.432 52.666 53.050 0.080 0.000 1.008 111 N CB 0.037 38.408 38.487 -0.193 0.000 1.354 111 N HN 0.200 nan 8.380 nan 0.000 0.509 112 R N 1.586 122.133 120.500 0.078 0.000 2.152 112 R HA -0.075 4.262 4.340 -0.006 0.000 0.232 112 R C 0.992 177.322 176.300 0.050 0.000 1.117 112 R CA 1.243 57.361 56.100 0.031 0.000 0.981 112 R CB -0.054 30.261 30.300 0.026 0.000 0.870 112 R HN 0.648 nan 8.270 nan 0.000 0.451 113 N N 0.432 119.181 118.700 0.081 0.000 2.373 113 N HA 0.021 4.758 4.740 -0.006 0.000 0.181 113 N C -0.355 175.157 175.510 0.004 0.000 1.082 113 N CA -0.021 53.060 53.050 0.052 0.000 0.885 113 N CB 0.360 38.894 38.487 0.079 0.000 0.977 113 N HN 0.008 nan 8.380 nan 0.000 0.462 114 K N 1.141 121.529 120.400 -0.020 0.000 3.192 114 K HA -0.115 4.201 4.320 -0.006 0.000 0.278 114 K C -1.269 175.267 176.600 -0.107 0.000 1.164 114 K CA 0.453 56.683 56.287 -0.095 0.000 0.816 114 K CB -1.287 31.152 32.500 -0.101 0.000 1.256 114 K HN 0.307 nan 8.250 nan 0.000 0.497 115 D N 0.006 120.341 120.400 -0.108 0.000 2.399 115 D HA 0.173 4.809 4.640 -0.006 0.000 0.241 115 D C 1.032 177.152 176.300 -0.300 0.000 1.133 115 D CA 0.659 54.507 54.000 -0.254 0.000 0.890 115 D CB 1.176 41.712 40.800 -0.438 0.000 1.201 115 D HN 0.375 nan 8.370 nan 0.000 0.432 116 A N 0.658 123.310 122.820 -0.280 0.000 2.431 116 A HA 0.542 4.858 4.320 -0.006 0.000 0.239 116 A C 0.351 177.875 177.584 -0.100 0.000 1.230 116 A CA 0.380 52.364 52.037 -0.089 0.000 0.928 116 A CB 0.485 19.438 19.000 -0.079 0.000 1.006 116 A HN 0.566 nan 8.150 nan 0.000 0.520 117 A N -1.012 121.524 122.820 -0.473 0.000 2.605 117 A HA 0.701 5.018 4.320 -0.006 0.000 0.294 117 A C -1.854 175.277 177.584 -0.755 0.000 1.062 117 A CA -0.433 51.378 52.037 -0.376 0.000 0.682 117 A CB 0.651 19.588 19.000 -0.106 0.000 1.278 117 A HN 0.351 nan 8.150 nan 0.000 0.410 118 F N 0.224 120.217 119.950 0.072 0.000 2.574 118 F HA 0.428 4.951 4.527 -0.007 0.000 0.313 118 F C 0.573 176.467 175.800 0.156 0.000 1.130 118 F CA -0.572 57.477 58.000 0.082 0.000 0.936 118 F CB 2.594 41.644 39.000 0.083 0.000 1.219 118 F HN 0.629 nan 8.300 nan 0.000 0.445 119 N N 1.696 120.563 118.700 0.277 0.000 2.235 119 N HA 0.273 5.009 4.740 -0.006 0.000 0.209 119 N C -1.219 174.412 175.510 0.201 0.000 1.122 119 N CA 0.118 53.293 53.050 0.208 0.000 0.845 119 N CB 0.620 39.182 38.487 0.125 0.000 1.004 119 N HN 0.321 nan 8.380 nan 0.000 0.499 120 L N 0.752 122.122 121.223 0.246 0.000 2.505 120 L HA 0.564 4.900 4.340 -0.006 0.000 0.266 120 L C -1.836 175.170 176.870 0.225 0.000 0.954 120 L CA -0.605 54.361 54.840 0.210 0.000 0.852 120 L CB 1.412 43.587 42.059 0.194 0.000 1.282 120 L HN -0.095 nan 8.230 nan 0.000 0.403 121 I N 5.820 126.510 120.570 0.201 0.000 2.498 121 I HA 0.587 4.754 4.170 -0.006 0.000 0.290 121 I C -1.294 174.954 176.117 0.218 0.000 1.032 121 I CA -0.603 60.787 61.300 0.150 0.000 1.073 121 I CB 1.876 39.925 38.000 0.082 0.000 1.251 121 I HN 0.692 nan 8.210 nan 0.000 0.426 122 Y N 4.874 125.193 120.300 0.031 0.000 2.581 122 Y HA 0.759 5.306 4.550 -0.006 0.000 0.337 122 Y C -1.971 173.959 175.900 0.050 0.000 1.108 122 Y CA -1.345 56.777 58.100 0.036 0.000 1.033 122 Y CB 1.328 39.811 38.460 0.038 0.000 1.318 122 Y HN 0.476 nan 8.280 nan 0.000 0.459 123 L N 3.174 124.530 121.223 0.222 0.000 2.329 123 L HA 1.024 5.360 4.340 -0.006 0.000 0.279 123 L C -0.889 176.143 176.870 0.270 0.000 1.014 123 L CA -0.583 54.356 54.840 0.164 0.000 0.814 123 L CB 1.462 43.610 42.059 0.148 0.000 1.257 123 L HN 1.049 nan 8.230 nan 0.000 0.424 124 A N 3.087 126.045 122.820 0.230 0.000 2.479 124 A HA 0.962 5.278 4.320 -0.006 0.000 0.296 124 A C 0.114 177.811 177.584 0.189 0.000 1.121 124 A CA 0.009 52.192 52.037 0.243 0.000 0.743 124 A CB 1.198 20.397 19.000 0.330 0.000 1.323 124 A HN 1.561 nan 8.150 nan 0.000 0.415 125 G N 0.136 109.024 108.800 0.147 0.000 2.508 125 G HA2 -0.077 3.880 3.960 -0.006 0.000 0.220 125 G HA3 -0.077 3.880 3.960 -0.006 0.000 0.220 125 G C -0.768 174.204 174.900 0.120 0.000 1.287 125 G CA 0.117 45.294 45.100 0.128 0.000 0.916 125 G HN 0.820 nan 8.290 nan 0.000 0.574 126 D N 2.556 123.043 120.400 0.145 0.000 2.896 126 D HA 0.615 5.252 4.640 -0.006 0.000 0.240 126 D C 0.711 176.989 176.300 -0.037 0.000 1.193 126 D CA 1.281 55.316 54.000 0.058 0.000 0.983 126 D CB 0.154 40.992 40.800 0.064 0.000 1.074 126 D HN 1.051 nan 8.370 nan 0.000 0.496 127 A N 0.958 123.722 122.820 -0.094 0.000 2.493 127 A HA 0.828 5.144 4.320 -0.006 0.000 0.300 127 A C -1.084 176.415 177.584 -0.141 0.000 1.152 127 A CA -1.005 50.884 52.037 -0.246 0.000 0.643 127 A CB 1.646 20.211 19.000 -0.725 0.000 1.316 127 A HN 0.252 nan 8.150 nan 0.000 0.469 128 R N -0.109 120.299 120.500 -0.154 0.000 2.668 128 R HA 0.758 5.094 4.340 -0.006 0.000 0.272 128 R C -1.840 174.375 176.300 -0.141 0.000 1.019 128 R CA -0.760 55.275 56.100 -0.108 0.000 0.894 128 R CB 1.070 31.308 30.300 -0.105 0.000 1.228 128 R HN 0.545 nan 8.270 nan 0.000 0.460 129 L N 1.629 122.793 121.223 -0.099 0.000 2.357 129 L HA 0.403 4.740 4.340 -0.006 0.000 0.273 129 L C 1.068 177.862 176.870 -0.125 0.000 1.080 129 L CA -0.442 54.311 54.840 -0.146 0.000 0.803 129 L CB 2.041 44.050 42.059 -0.084 0.000 1.174 129 L HN 1.066 nan 8.230 nan 0.000 0.443 130 T N -1.909 112.558 114.554 -0.144 0.000 2.955 130 T HA 0.235 4.582 4.350 -0.006 0.000 0.251 130 T C -0.079 174.700 174.700 0.130 0.000 1.002 130 T CA -0.142 61.956 62.100 -0.002 0.000 0.970 130 T CB 0.238 69.146 68.868 0.067 0.000 1.091 130 T HN 0.404 nan 8.240 nan 0.000 0.495 131 F N -0.353 119.560 119.950 -0.061 0.000 2.686 131 F HA 0.854 5.380 4.527 -0.002 0.000 0.311 131 F C -1.917 173.867 175.800 -0.028 0.000 1.128 131 F CA -1.730 56.248 58.000 -0.037 0.000 0.946 131 F CB 1.828 40.807 39.000 -0.036 0.000 1.336 131 F HN -0.026 nan 8.300 nan 0.000 0.457 132 V N 1.829 121.824 119.914 0.134 0.000 2.851 132 V HA 0.645 4.761 4.120 -0.006 0.000 0.307 132 V C -1.543 174.638 176.094 0.145 0.000 1.129 132 V CA -0.681 61.621 62.300 0.002 0.000 0.932 132 V CB 2.389 34.190 31.823 -0.037 0.000 1.024 132 V HN 0.935 nan 8.190 nan 0.000 0.426 133 R N 5.233 125.809 120.500 0.127 0.000 2.360 133 R HA 0.650 4.986 4.340 -0.006 0.000 0.318 133 R C -1.586 174.732 176.300 0.029 0.000 0.950 133 R CA -0.736 55.427 56.100 0.105 0.000 0.837 133 R CB 1.944 32.331 30.300 0.145 0.000 1.165 133 R HN 0.532 nan 8.270 nan 0.000 0.458 134 L N 3.846 125.079 121.223 0.016 0.000 2.372 134 L HA 0.404 4.740 4.340 -0.006 0.000 0.273 134 L C -0.688 176.207 176.870 0.042 0.000 0.989 134 L CA 0.111 54.940 54.840 -0.019 0.000 0.841 134 L CB 0.909 42.943 42.059 -0.042 0.000 1.225 134 L HN 0.827 nan 8.230 nan 0.000 0.414 135 E N 0.000 120.239 120.200 0.066 0.000 2.725 135 E HA 0.000 4.346 4.350 -0.006 0.000 0.291 135 E CA 0.000 56.447 56.400 0.078 0.000 0.976 135 E CB 0.000 29.736 29.700 0.060 0.000 0.812 135 E HN 0.000 nan 8.360 nan 0.000 0.440