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 2hms_1_D DATA FIRST_RESID 7 DATA SEQUENCE KQFAVIGLGR FGGSIVKELH RMGHEVLAVD INEEKVNAYA SYATHAVIAN DATA SEQUENCE ATEENELLSL GIRNFEYVIV AIGANIQAST LTTLLLKELD IPNIWVKAQN DATA SEQUENCE YYHHKVLEKI GADRIIHPEK DMGVKIAQSL SDEN 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.083 176.600 -0.861 0.000 0.988 7 K CA 0.000 56.047 56.287 -0.399 0.000 0.838 7 K CB 0.000 32.384 32.500 -0.193 0.000 1.064 8 Q N 0.697 120.037 119.800 -0.767 0.000 2.257 8 Q HA 0.475 4.815 4.340 0.000 0.000 0.255 8 Q C -1.578 174.004 176.000 -0.697 0.000 0.920 8 Q CA -0.609 54.765 55.803 -0.715 0.000 0.927 8 Q CB 0.834 29.213 28.738 -0.598 0.000 1.229 8 Q HN 0.064 nan 8.270 nan 0.000 0.433 9 F N 1.618 121.691 119.950 0.206 0.000 2.507 9 F HA 0.756 5.283 4.527 0.000 0.000 0.325 9 F C -0.124 175.837 175.800 0.269 0.000 1.116 9 F CA -0.936 57.175 58.000 0.185 0.000 0.930 9 F CB 1.880 40.860 39.000 -0.034 0.000 1.146 9 F HN 0.525 nan 8.300 nan 0.000 0.447 10 A N 2.325 125.272 122.820 0.211 0.000 2.371 10 A HA 0.893 5.213 4.320 0.000 0.000 0.311 10 A C -1.594 175.927 177.584 -0.105 0.000 1.068 10 A CA -0.762 51.177 52.037 -0.164 0.000 0.744 10 A CB 1.482 19.992 19.000 -0.817 0.000 1.239 10 A HN 0.547 nan 8.150 nan 0.000 0.435 11 V N 3.379 123.225 119.914 -0.114 0.000 2.525 11 V HA 0.396 4.516 4.120 0.000 0.000 0.299 11 V C -0.633 175.390 176.094 -0.117 0.000 1.034 11 V CA -0.115 62.118 62.300 -0.110 0.000 0.863 11 V CB 1.376 33.119 31.823 -0.132 0.000 0.999 11 V HN 0.751 nan 8.190 nan 0.000 0.423 12 I N 4.206 124.722 120.570 -0.090 0.000 2.328 12 I HA 0.728 4.898 4.170 0.000 0.000 0.287 12 I C 0.712 176.802 176.117 -0.046 0.000 1.012 12 I CA -0.158 61.099 61.300 -0.071 0.000 1.195 12 I CB 1.558 39.524 38.000 -0.056 0.000 1.350 12 I HN 0.900 nan 8.210 nan 0.000 0.464 13 G N 6.191 114.954 108.800 -0.061 0.000 2.599 13 G HA2 -0.116 3.845 3.960 0.000 0.000 0.440 13 G HA3 -0.116 3.845 3.960 0.000 0.000 0.440 13 G C -0.401 174.447 174.900 -0.087 0.000 1.018 13 G CA -0.940 44.137 45.100 -0.038 0.000 1.311 13 G HN 0.567 nan 8.290 nan 0.000 0.604 14 L N 1.891 123.031 121.223 -0.138 0.000 2.912 14 L HA 0.366 4.706 4.340 0.000 0.000 0.246 14 L C 1.735 178.520 176.870 -0.142 0.000 1.371 14 L CA 0.349 55.021 54.840 -0.280 0.000 1.196 14 L CB -0.603 41.216 42.059 -0.400 0.000 1.596 14 L HN 0.570 nan 8.230 nan 0.000 0.429 15 G N -0.230 108.543 108.800 -0.045 0.000 2.504 15 G HA2 0.166 4.126 3.960 0.000 0.000 0.257 15 G HA3 0.166 4.126 3.960 0.000 0.000 0.257 15 G C 0.909 175.842 174.900 0.054 0.000 1.451 15 G CA -0.458 44.663 45.100 0.035 0.000 1.059 15 G HN 0.276 nan 8.290 nan 0.000 0.550 16 R N -1.543 119.014 120.500 0.095 0.000 2.083 16 R HA -0.100 4.240 4.340 0.000 0.000 0.237 16 R C 2.259 178.636 176.300 0.128 0.000 1.137 16 R CA 1.669 57.833 56.100 0.107 0.000 0.951 16 R CB -0.491 29.872 30.300 0.104 0.000 0.851 16 R HN 0.443 nan 8.270 nan 0.000 0.434 17 F N 0.796 120.744 119.950 -0.003 0.000 2.014 17 F HA -0.052 4.475 4.527 0.000 0.000 0.295 17 F C 2.296 178.077 175.800 -0.033 0.000 1.145 17 F CA 1.849 59.845 58.000 -0.008 0.000 1.178 17 F CB -1.073 37.927 39.000 -0.001 0.000 0.972 17 F HN 0.004 nan 8.300 nan 0.000 0.476 18 G N -0.398 108.295 108.800 -0.178 0.000 2.446 18 G HA2 -0.237 3.723 3.960 0.000 0.000 0.217 18 G HA3 -0.237 3.723 3.960 0.000 0.000 0.217 18 G C 1.939 176.626 174.900 -0.355 0.000 1.168 18 G CA 0.855 45.748 45.100 -0.344 0.000 0.771 18 G HN 0.717 nan 8.290 nan 0.000 0.551 19 G N 0.462 109.070 108.800 -0.320 0.000 2.491 19 G HA2 -0.290 3.670 3.960 0.000 0.000 0.218 19 G HA3 -0.290 3.670 3.960 0.000 0.000 0.218 19 G C 2.125 176.937 174.900 -0.147 0.000 1.180 19 G CA 1.829 46.662 45.100 -0.445 0.000 0.774 19 G HN 0.559 nan 8.290 nan 0.000 0.562 20 S N -0.133 115.514 115.700 -0.089 0.000 2.383 20 S HA -0.101 4.369 4.470 0.000 0.000 0.229 20 S C 2.255 176.781 174.600 -0.123 0.000 1.030 20 S CA 1.151 59.312 58.200 -0.065 0.000 1.002 20 S CB -0.234 62.943 63.200 -0.038 0.000 0.829 20 S HN 0.229 nan 8.310 nan 0.000 0.467 21 I N 1.500 121.920 120.570 -0.250 0.000 2.353 21 I HA -0.041 4.129 4.170 0.000 0.000 0.248 21 I C 2.073 178.089 176.117 -0.168 0.000 1.119 21 I CA 1.059 62.197 61.300 -0.270 0.000 1.417 21 I CB -0.907 36.818 38.000 -0.459 0.000 1.078 21 I HN 0.208 nan 8.210 nan 0.000 0.421 22 V N 0.968 120.793 119.914 -0.150 0.000 2.453 22 V HA -0.187 3.933 4.120 0.000 0.000 0.247 22 V C 2.568 178.709 176.094 0.078 0.000 1.048 22 V CA 1.261 63.531 62.300 -0.049 0.000 1.049 22 V CB -0.655 31.107 31.823 -0.102 0.000 0.672 22 V HN 0.291 nan 8.190 nan 0.000 0.457 23 K N -0.268 120.177 120.400 0.075 0.000 2.057 23 K HA -0.124 4.196 4.320 0.000 0.000 0.206 23 K C 2.220 178.903 176.600 0.138 0.000 1.050 23 K CA 1.109 57.473 56.287 0.128 0.000 0.935 23 K CB -0.158 32.345 32.500 0.005 0.000 0.715 23 K HN 0.362 nan 8.250 nan 0.000 0.439 24 E N 0.919 121.151 120.200 0.053 0.000 2.047 24 E HA -0.095 4.255 4.350 0.000 0.000 0.191 24 E C 2.214 178.852 176.600 0.065 0.000 0.987 24 E CA 0.635 57.059 56.400 0.040 0.000 0.799 24 E CB -0.186 29.506 29.700 -0.014 0.000 0.752 24 E HN 0.236 nan 8.360 nan 0.000 0.449 25 L N 0.131 121.378 121.223 0.041 0.000 2.081 25 L HA -0.250 4.090 4.340 0.000 0.000 0.212 25 L C 2.619 179.606 176.870 0.195 0.000 1.080 25 L CA 1.530 56.415 54.840 0.075 0.000 0.754 25 L CB -0.460 41.590 42.059 -0.015 0.000 0.893 25 L HN 0.235 nan 8.230 nan 0.000 0.433 26 H N -0.125 119.012 119.070 0.111 0.000 2.357 26 H HA -0.136 4.421 4.556 0.000 0.000 0.301 26 H C 2.409 177.791 175.328 0.089 0.000 1.082 26 H CA 1.524 57.646 56.048 0.123 0.000 1.342 26 H CB 0.094 29.958 29.762 0.169 0.000 1.389 26 H HN 0.021 nan 8.280 nan 0.000 0.511 27 R N -0.433 120.124 120.500 0.095 0.000 2.152 27 R HA -0.069 4.271 4.340 0.000 0.000 0.232 27 R C 0.995 177.272 176.300 -0.040 0.000 1.117 27 R CA 1.204 57.315 56.100 0.019 0.000 0.981 27 R CB 0.109 30.454 30.300 0.075 0.000 0.870 27 R HN 0.347 nan 8.270 nan 0.000 0.451 28 M N -0.341 119.252 119.600 -0.012 0.000 2.561 28 M HA 0.140 4.620 4.480 0.000 0.000 0.238 28 M C 0.671 176.826 176.300 -0.240 0.000 1.131 28 M CA 0.573 55.845 55.300 -0.047 0.000 1.046 28 M CB 0.095 32.764 32.600 0.115 0.000 1.532 28 M HN 0.315 nan 8.290 nan 0.000 0.497 29 G N 1.993 110.662 108.800 -0.218 0.000 2.298 29 G HA2 -0.204 3.756 3.960 0.000 0.000 0.287 29 G HA3 -0.204 3.756 3.960 0.000 0.000 0.287 29 G C -0.242 174.473 174.900 -0.307 0.000 1.075 29 G CA 0.070 45.006 45.100 -0.273 0.000 0.960 29 G HN 0.555 nan 8.290 nan 0.000 0.502 30 H N -0.341 118.743 119.070 0.024 0.000 2.670 30 H HA 0.448 5.004 4.556 0.000 0.000 0.361 30 H C 0.045 175.467 175.328 0.156 0.000 1.169 30 H CA -0.662 55.454 56.048 0.113 0.000 1.198 30 H CB 1.535 31.403 29.762 0.177 0.000 1.700 30 H HN 0.419 nan 8.280 nan 0.000 0.542 31 E N 1.474 121.856 120.200 0.303 0.000 2.229 31 E HA 0.365 4.715 4.350 0.000 0.000 0.283 31 E C -0.713 176.061 176.600 0.291 0.000 1.030 31 E CA -0.585 55.952 56.400 0.228 0.000 0.836 31 E CB 1.296 31.060 29.700 0.107 0.000 1.068 31 E HN 0.216 nan 8.360 nan 0.000 0.401 32 V N 2.417 122.501 119.914 0.283 0.000 2.876 32 V HA 0.408 4.528 4.120 0.000 0.000 0.312 32 V C -0.476 175.774 176.094 0.260 0.000 1.085 32 V CA -1.076 61.396 62.300 0.287 0.000 0.945 32 V CB 1.942 33.898 31.823 0.221 0.000 1.017 32 V HN 0.574 nan 8.190 nan 0.000 0.428 33 L N 3.430 124.805 121.223 0.253 0.000 2.277 33 L HA 0.806 5.146 4.340 0.000 0.000 0.284 33 L C 0.154 177.039 176.870 0.025 0.000 1.028 33 L CA -0.436 54.508 54.840 0.173 0.000 0.835 33 L CB 1.063 43.182 42.059 0.100 0.000 1.215 33 L HN 0.976 nan 8.230 nan 0.000 0.425 34 A N 5.903 128.742 122.820 0.032 0.000 2.249 34 A HA 0.565 4.885 4.320 0.000 0.000 0.314 34 A C -0.533 177.023 177.584 -0.047 0.000 1.290 34 A CA -0.459 51.556 52.037 -0.036 0.000 0.893 34 A CB 1.106 20.087 19.000 -0.031 0.000 1.165 34 A HN 0.613 nan 8.150 nan 0.000 0.530 35 V N 0.576 120.444 119.914 -0.077 0.000 2.815 35 V HA 0.929 5.049 4.120 0.000 0.000 0.314 35 V C -0.992 175.067 176.094 -0.058 0.000 1.064 35 V CA -0.628 61.636 62.300 -0.061 0.000 0.952 35 V CB 1.930 33.710 31.823 -0.071 0.000 1.020 35 V HN 0.857 nan 8.190 nan 0.000 0.439 36 D N 1.456 121.835 120.400 -0.035 0.000 2.685 36 D HA 0.334 4.974 4.640 0.000 0.000 0.236 36 D C 0.676 176.971 176.300 -0.010 0.000 1.233 36 D CA -0.026 53.959 54.000 -0.024 0.000 0.760 36 D CB 2.058 42.847 40.800 -0.019 0.000 1.410 36 D HN 0.672 nan 8.370 nan 0.000 0.439 37 I N 0.910 121.477 120.570 -0.005 0.000 2.110 37 I HA -0.034 4.136 4.170 0.000 0.000 0.236 37 I C 0.794 176.913 176.117 0.004 0.000 1.068 37 I CA 0.385 61.684 61.300 -0.001 0.000 1.333 37 I CB -0.683 37.318 38.000 -0.000 0.000 1.054 37 I HN 0.309 nan 8.210 nan 0.000 0.402 38 N N 2.349 121.055 118.700 0.010 0.000 2.470 38 N HA -0.028 4.712 4.740 0.000 0.000 0.268 38 N C 0.662 176.185 175.510 0.020 0.000 1.136 38 N CA -0.218 52.840 53.050 0.014 0.000 0.961 38 N CB 0.455 38.953 38.487 0.018 0.000 1.067 38 N HN 0.538 nan 8.380 nan 0.000 0.468 39 E N 1.289 121.499 120.200 0.016 0.000 2.510 39 E HA -0.210 4.140 4.350 0.000 0.000 0.202 39 E C 0.277 176.894 176.600 0.028 0.000 1.072 39 E CA 0.522 56.933 56.400 0.019 0.000 0.883 39 E CB -0.116 29.590 29.700 0.010 0.000 0.818 39 E HN 0.638 nan 8.360 nan 0.000 0.548 40 E N 1.920 122.139 120.200 0.032 0.000 2.001 40 E HA -0.180 4.170 4.350 0.000 0.000 0.195 40 E C 1.835 178.471 176.600 0.061 0.000 1.002 40 E CA 1.333 57.755 56.400 0.036 0.000 0.819 40 E CB -0.187 29.534 29.700 0.035 0.000 0.769 40 E HN 0.168 nan 8.360 nan 0.000 0.454 41 K N 0.700 121.154 120.400 0.089 0.000 2.020 41 K HA -0.121 4.199 4.320 0.000 0.000 0.212 41 K C 2.236 178.959 176.600 0.204 0.000 1.050 41 K CA 1.031 57.423 56.287 0.174 0.000 0.929 41 K CB -0.793 31.795 32.500 0.147 0.000 0.714 41 K HN -0.036 nan 8.250 nan 0.000 0.443 42 V N 1.942 121.922 119.914 0.111 0.000 2.453 42 V HA -0.288 3.832 4.120 0.000 0.000 0.252 42 V C 1.687 177.835 176.094 0.090 0.000 1.068 42 V CA 1.882 64.234 62.300 0.087 0.000 1.070 42 V CB -0.565 31.278 31.823 0.033 0.000 0.664 42 V HN 0.364 nan 8.190 nan 0.000 0.461 43 N N -0.061 118.681 118.700 0.070 0.000 2.409 43 N HA 0.100 4.840 4.740 0.000 0.000 0.174 43 N C 1.842 177.374 175.510 0.037 0.000 1.037 43 N CA 1.181 54.255 53.050 0.040 0.000 0.898 43 N CB 0.043 38.540 38.487 0.017 0.000 1.010 43 N HN 0.485 nan 8.380 nan 0.000 0.445 44 A N -0.397 122.449 122.820 0.043 0.000 2.121 44 A HA -0.061 4.259 4.320 0.000 0.000 0.218 44 A C 0.947 178.436 177.584 -0.159 0.000 1.154 44 A CA 0.938 52.937 52.037 -0.062 0.000 0.679 44 A CB -0.371 18.567 19.000 -0.104 0.000 0.795 44 A HN 0.303 nan 8.150 nan 0.000 0.458 45 Y N -1.682 118.664 120.300 0.075 0.000 2.531 45 Y HA 0.407 4.957 4.550 0.000 0.000 0.249 45 Y C 2.239 178.174 175.900 0.058 0.000 1.168 45 Y CA -0.124 58.044 58.100 0.113 0.000 1.226 45 Y CB 0.032 38.521 38.460 0.048 0.000 1.177 45 Y HN 0.283 nan 8.280 nan 0.000 0.527 46 A N 0.275 123.163 122.820 0.113 0.000 1.908 46 A HA -0.258 4.062 4.320 0.000 0.000 0.218 46 A C 2.376 179.935 177.584 -0.041 0.000 1.181 46 A CA 2.458 54.513 52.037 0.030 0.000 0.627 46 A CB -0.897 18.102 19.000 -0.001 0.000 0.818 46 A HN 0.443 nan 8.150 nan 0.000 0.445 47 S N -1.609 114.019 115.700 -0.121 0.000 2.406 47 S HA -0.109 4.361 4.470 0.000 0.000 0.228 47 S C 1.579 175.882 174.600 -0.496 0.000 1.020 47 S CA 1.134 59.156 58.200 -0.297 0.000 0.965 47 S CB -0.757 62.184 63.200 -0.431 0.000 0.798 47 S HN 0.586 nan 8.310 nan 0.000 0.488 48 Y N 2.365 122.510 120.300 -0.258 0.000 2.471 48 Y HA 0.611 5.161 4.550 0.000 0.000 0.286 48 Y C 1.102 176.677 175.900 -0.541 0.000 1.188 48 Y CA -0.026 57.788 58.100 -0.477 0.000 1.286 48 Y CB -0.212 38.180 38.460 -0.113 0.000 1.072 48 Y HN 0.467 nan 8.280 nan 0.000 0.517 49 A N -0.973 121.732 122.820 -0.193 0.000 2.485 49 A HA 0.558 4.878 4.320 0.000 0.000 0.292 49 A C 0.720 178.343 177.584 0.065 0.000 1.147 49 A CA -0.490 51.549 52.037 0.003 0.000 0.750 49 A CB 0.801 19.858 19.000 0.096 0.000 1.331 49 A HN 0.058 nan 8.150 nan 0.000 0.419 50 T N 0.056 114.720 114.554 0.183 0.000 3.081 50 T HA 0.166 4.516 4.350 0.000 0.000 0.255 50 T C -0.332 174.542 174.700 0.289 0.000 1.113 50 T CA 1.485 63.712 62.100 0.211 0.000 1.082 50 T CB -0.341 68.649 68.868 0.202 0.000 0.939 50 T HN 0.625 nan 8.240 nan 0.000 0.506 51 H N 0.270 119.392 119.070 0.086 0.000 3.402 51 H HA 0.492 5.048 4.556 0.000 0.000 0.377 51 H C -0.938 174.427 175.328 0.061 0.000 1.563 51 H CA -0.851 55.242 56.048 0.075 0.000 1.661 51 H CB -0.138 29.685 29.762 0.100 0.000 2.223 51 H HN 0.182 nan 8.280 nan 0.000 0.569 52 A N 2.866 125.673 122.820 -0.021 0.000 2.363 52 A HA 0.679 4.999 4.320 0.000 0.000 0.270 52 A C -0.587 176.951 177.584 -0.078 0.000 1.121 52 A CA -0.313 51.715 52.037 -0.016 0.000 0.800 52 A CB 0.585 19.597 19.000 0.019 0.000 1.052 52 A HN 0.315 nan 8.150 nan 0.000 0.493 53 V N 3.323 123.212 119.914 -0.043 0.000 2.760 53 V HA 0.327 4.447 4.120 0.000 0.000 0.309 53 V C -0.864 175.213 176.094 -0.027 0.000 1.077 53 V CA -0.445 61.826 62.300 -0.048 0.000 0.910 53 V CB 1.741 33.544 31.823 -0.033 0.000 1.008 53 V HN 0.741 nan 8.190 nan 0.000 0.424 54 I N 3.619 124.176 120.570 -0.023 0.000 2.371 54 I HA 0.813 4.983 4.170 0.000 0.000 0.290 54 I C 0.480 176.589 176.117 -0.013 0.000 1.028 54 I CA 0.410 61.702 61.300 -0.013 0.000 1.345 54 I CB 0.994 38.989 38.000 -0.008 0.000 1.407 54 I HN 0.876 nan 8.210 nan 0.000 0.501 55 A N 4.740 127.552 122.820 -0.013 0.000 2.544 55 A HA 0.588 4.908 4.320 0.000 0.000 0.291 55 A C -1.516 176.060 177.584 -0.013 0.000 1.055 55 A CA -0.791 51.239 52.037 -0.013 0.000 0.651 55 A CB 1.211 20.201 19.000 -0.016 0.000 1.296 55 A HN 0.543 nan 8.150 nan 0.000 0.431 56 N N 0.559 119.252 118.700 -0.011 0.000 2.511 56 N HA 0.462 5.202 4.740 0.000 0.000 0.249 56 N C 0.838 176.341 175.510 -0.012 0.000 0.971 56 N CA 0.287 53.332 53.050 -0.009 0.000 0.938 56 N CB 1.737 40.221 38.487 -0.006 0.000 1.131 56 N HN 0.923 nan 8.380 nan 0.000 0.505 57 A N 2.353 125.165 122.820 -0.014 0.000 2.076 57 A HA -0.150 4.170 4.320 0.000 0.000 0.220 57 A C 1.703 179.282 177.584 -0.009 0.000 1.160 57 A CA 2.044 54.072 52.037 -0.016 0.000 0.653 57 A CB -0.670 18.320 19.000 -0.017 0.000 0.801 57 A HN 0.741 nan 8.150 nan 0.000 0.455 58 T N -2.576 111.975 114.554 -0.005 0.000 3.148 58 T HA 0.117 4.467 4.350 0.000 0.000 0.253 58 T C 0.165 174.864 174.700 -0.002 0.000 1.134 58 T CA 0.209 62.308 62.100 -0.002 0.000 1.051 58 T CB 0.003 68.871 68.868 -0.001 0.000 0.959 58 T HN 0.295 nan 8.240 nan 0.000 0.525 59 E N 2.274 122.472 120.200 -0.003 0.000 2.145 59 E HA 0.139 4.489 4.350 0.000 0.000 0.262 59 E C 0.973 177.572 176.600 -0.002 0.000 0.883 59 E CA -0.336 56.063 56.400 -0.002 0.000 0.748 59 E CB 1.465 31.164 29.700 -0.002 0.000 1.140 59 E HN 0.500 nan 8.360 nan 0.000 0.417 60 E N 4.144 124.344 120.200 -0.000 0.000 2.114 60 E HA -0.304 4.046 4.350 0.000 0.000 0.199 60 E C 0.967 177.568 176.600 0.002 0.000 1.008 60 E CA 1.519 57.920 56.400 0.001 0.000 0.810 60 E CB -0.345 29.356 29.700 0.003 0.000 0.739 60 E HN 0.490 nan 8.360 nan 0.000 0.456 61 N N 1.837 120.539 118.700 0.003 0.000 2.084 61 N HA -0.224 4.516 4.740 0.000 0.000 0.190 61 N C 1.656 177.169 175.510 0.005 0.000 1.030 61 N CA 1.634 54.688 53.050 0.005 0.000 0.849 61 N CB -0.676 37.814 38.487 0.005 0.000 1.012 61 N HN 0.385 nan 8.380 nan 0.000 0.423 62 E N -0.008 120.194 120.200 0.002 0.000 2.204 62 E HA -0.083 4.267 4.350 0.000 0.000 0.195 62 E C 1.783 178.382 176.600 -0.001 0.000 0.990 62 E CA 0.381 56.782 56.400 0.001 0.000 0.821 62 E CB -0.020 29.678 29.700 -0.003 0.000 0.750 62 E HN 0.186 nan 8.360 nan 0.000 0.477 63 L N 0.141 121.362 121.223 -0.003 0.000 2.044 63 L HA -0.129 4.211 4.340 0.000 0.000 0.205 63 L C 2.063 178.937 176.870 0.005 0.000 1.075 63 L CA 1.342 56.177 54.840 -0.008 0.000 0.747 63 L CB -0.371 41.683 42.059 -0.010 0.000 0.903 63 L HN 0.099 nan 8.230 nan 0.000 0.435 64 L N -1.336 119.894 121.223 0.012 0.000 2.093 64 L HA -0.118 4.222 4.340 0.000 0.000 0.208 64 L C 2.441 179.329 176.870 0.030 0.000 1.085 64 L CA 1.300 56.154 54.840 0.022 0.000 0.755 64 L CB -0.826 41.244 42.059 0.018 0.000 0.904 64 L HN 0.129 nan 8.230 nan 0.000 0.435 65 S N -0.727 114.988 115.700 0.025 0.000 2.474 65 S HA -0.085 4.385 4.470 0.000 0.000 0.235 65 S C 1.732 176.358 174.600 0.044 0.000 0.997 65 S CA 0.586 58.804 58.200 0.030 0.000 0.949 65 S CB -0.235 62.978 63.200 0.022 0.000 0.766 65 S HN 0.229 nan 8.310 nan 0.000 0.517 66 L N 1.233 122.480 121.223 0.039 0.000 2.492 66 L HA 0.280 4.620 4.340 0.000 0.000 0.223 66 L C 1.400 178.330 176.870 0.100 0.000 1.132 66 L CA 0.927 55.798 54.840 0.051 0.000 0.850 66 L CB -0.789 41.272 42.059 0.004 0.000 0.966 66 L HN 0.387 nan 8.230 nan 0.000 0.454 67 G N -0.470 108.389 108.800 0.098 0.000 2.198 67 G HA2 -0.297 3.663 3.960 0.000 0.000 0.257 67 G HA3 -0.297 3.663 3.960 0.000 0.000 0.257 67 G C 1.178 176.221 174.900 0.238 0.000 1.042 67 G CA 0.427 45.616 45.100 0.148 0.000 0.791 67 G HN 0.280 nan 8.290 nan 0.000 0.502 68 I N 0.956 121.599 120.570 0.122 0.000 2.264 68 I HA -0.155 4.015 4.170 0.000 0.000 0.248 68 I C 2.744 178.976 176.117 0.191 0.000 1.111 68 I CA 2.311 63.651 61.300 0.066 0.000 1.382 68 I CB -0.395 37.581 38.000 -0.040 0.000 1.060 68 I HN 0.677 nan 8.210 nan 0.000 0.418 69 R N 0.261 120.842 120.500 0.135 0.000 2.346 69 R HA -0.017 4.323 4.340 0.000 0.000 0.199 69 R C 0.761 177.128 176.300 0.111 0.000 1.015 69 R CA 0.540 56.702 56.100 0.103 0.000 1.058 69 R CB -0.543 29.789 30.300 0.052 0.000 0.921 69 R HN 0.300 nan 8.270 nan 0.000 0.475 70 N N 0.261 119.074 118.700 0.190 0.000 2.235 70 N HA 0.117 4.857 4.740 0.000 0.000 0.209 70 N C -1.129 174.293 175.510 -0.147 0.000 1.122 70 N CA 0.212 53.264 53.050 0.004 0.000 0.845 70 N CB 0.349 38.786 38.487 -0.083 0.000 1.004 70 N HN 0.078 nan 8.380 nan 0.000 0.499 71 F N 0.319 120.233 119.950 -0.060 0.000 2.522 71 F HA 0.331 4.858 4.527 0.000 0.000 0.324 71 F C 1.666 177.414 175.800 -0.085 0.000 1.077 71 F CA -0.955 56.998 58.000 -0.078 0.000 0.944 71 F CB 1.931 40.898 39.000 -0.056 0.000 1.175 71 F HN -0.153 nan 8.300 nan 0.000 0.468 72 E N 1.240 121.472 120.200 0.052 0.000 2.276 72 E HA -0.010 4.340 4.350 0.000 0.000 0.193 72 E C -0.849 175.662 176.600 -0.149 0.000 0.983 72 E CA 0.710 57.089 56.400 -0.035 0.000 0.861 72 E CB 0.376 30.079 29.700 0.006 0.000 0.817 72 E HN 0.532 nan 8.360 nan 0.000 0.485 73 Y N -0.428 119.854 120.300 -0.030 0.000 2.346 73 Y HA 0.324 4.874 4.550 0.000 0.000 0.332 73 Y C -0.691 175.181 175.900 -0.047 0.000 0.985 73 Y CA -0.764 57.285 58.100 -0.084 0.000 1.112 73 Y CB 1.945 40.353 38.460 -0.086 0.000 1.170 73 Y HN -0.338 nan 8.280 nan 0.000 0.447 74 V N 5.784 125.704 119.914 0.011 0.000 2.407 74 V HA 0.401 4.521 4.120 0.000 0.000 0.291 74 V C -0.612 175.476 176.094 -0.010 0.000 1.018 74 V CA -0.729 61.557 62.300 -0.023 0.000 0.842 74 V CB 1.371 33.164 31.823 -0.051 0.000 0.996 74 V HN 0.483 nan 8.190 nan 0.000 0.426 75 I N 5.493 126.054 120.570 -0.016 0.000 2.304 75 I HA 0.294 4.464 4.170 0.000 0.000 0.291 75 I C 0.142 176.288 176.117 0.049 0.000 1.018 75 I CA -0.091 61.239 61.300 0.049 0.000 1.260 75 I CB 1.697 39.701 38.000 0.008 0.000 1.390 75 I HN 0.297 nan 8.210 nan 0.000 0.475 76 V N 6.860 126.831 119.914 0.096 0.000 2.339 76 V HA 0.374 4.494 4.120 0.000 0.000 0.261 76 V C 0.981 177.153 176.094 0.130 0.000 1.058 76 V CA -0.264 62.081 62.300 0.075 0.000 0.897 76 V CB 0.708 32.569 31.823 0.063 0.000 1.052 76 V HN 0.890 nan 8.190 nan 0.000 0.480 77 A N 6.059 128.952 122.820 0.121 0.000 2.507 77 A HA 0.473 4.793 4.320 0.000 0.000 0.270 77 A C 0.534 178.202 177.584 0.140 0.000 1.318 77 A CA -0.262 51.904 52.037 0.215 0.000 0.924 77 A CB -0.229 18.879 19.000 0.180 0.000 1.061 77 A HN 0.714 nan 8.150 nan 0.000 0.516 78 I N 0.049 120.674 120.570 0.090 0.000 2.556 78 I HA 0.214 4.384 4.170 0.000 0.000 0.284 78 I C 1.479 177.641 176.117 0.075 0.000 1.114 78 I CA 0.153 61.491 61.300 0.064 0.000 1.418 78 I CB 1.420 39.447 38.000 0.046 0.000 1.394 78 I HN 0.309 nan 8.210 nan 0.000 0.552 79 G N 3.489 112.322 108.800 0.055 0.000 2.598 79 G HA2 0.153 4.113 3.960 0.000 0.000 0.225 79 G HA3 0.153 4.113 3.960 0.000 0.000 0.225 79 G C 1.448 176.360 174.900 0.019 0.000 1.631 79 G CA 0.639 45.766 45.100 0.045 0.000 0.821 79 G HN 0.671 nan 8.290 nan 0.000 0.610 80 A N 0.950 123.777 122.820 0.011 0.000 1.882 80 A HA -0.200 4.120 4.320 0.000 0.000 0.220 80 A C 1.678 179.242 177.584 -0.033 0.000 1.253 80 A CA 1.737 53.771 52.037 -0.006 0.000 0.664 80 A CB -0.998 18.002 19.000 0.001 0.000 0.838 80 A HN 0.403 nan 8.150 nan 0.000 0.460 81 N N 0.898 119.581 118.700 -0.028 0.000 2.454 81 N HA 0.102 4.842 4.740 0.000 0.000 0.285 81 N C 0.823 176.280 175.510 -0.088 0.000 1.233 81 N CA 0.107 53.130 53.050 -0.046 0.000 1.036 81 N CB -0.058 38.415 38.487 -0.023 0.000 1.423 81 N HN 0.506 nan 8.380 nan 0.000 0.495 82 I N 1.618 122.084 120.570 -0.172 0.000 2.264 82 I HA -0.338 3.832 4.170 0.000 0.000 0.248 82 I C 2.376 178.364 176.117 -0.215 0.000 1.111 82 I CA 1.100 62.175 61.300 -0.374 0.000 1.382 82 I CB -0.036 37.683 38.000 -0.469 0.000 1.060 82 I HN 0.569 nan 8.210 nan 0.000 0.418 83 Q N 0.886 120.617 119.800 -0.114 0.000 2.020 83 Q HA -0.220 4.120 4.340 0.000 0.000 0.202 83 Q C 2.372 178.358 176.000 -0.023 0.000 0.982 83 Q CA 2.079 57.849 55.803 -0.055 0.000 0.838 83 Q CB -0.140 28.573 28.738 -0.041 0.000 0.899 83 Q HN 0.530 nan 8.270 nan 0.000 0.423 84 A N 0.099 122.907 122.820 -0.021 0.000 1.883 84 A HA -0.245 4.075 4.320 0.000 0.000 0.217 84 A C 2.208 179.803 177.584 0.018 0.000 1.186 84 A CA 2.011 54.047 52.037 -0.002 0.000 0.624 84 A CB -1.220 17.778 19.000 -0.004 0.000 0.822 84 A HN 0.504 nan 8.150 nan 0.000 0.444 85 S N -1.115 114.603 115.700 0.030 0.000 2.353 85 S HA -0.179 4.291 4.470 0.000 0.000 0.222 85 S C 2.085 176.755 174.600 0.118 0.000 1.035 85 S CA 2.448 60.703 58.200 0.091 0.000 1.025 85 S CB -0.749 62.550 63.200 0.165 0.000 0.902 85 S HN 0.601 nan 8.310 nan 0.000 0.440 86 T N 2.635 117.267 114.554 0.129 0.000 2.737 86 T HA -0.035 4.315 4.350 0.000 0.000 0.265 86 T C 1.740 176.474 174.700 0.056 0.000 1.038 86 T CA 1.420 63.590 62.100 0.117 0.000 1.144 86 T CB -0.605 68.325 68.868 0.103 0.000 0.866 86 T HN 0.353 nan 8.240 nan 0.000 0.434 87 L N 1.197 122.440 121.223 0.034 0.000 2.042 87 L HA -0.103 4.237 4.340 0.000 0.000 0.210 87 L C 2.410 179.291 176.870 0.019 0.000 1.076 87 L CA 1.876 56.728 54.840 0.020 0.000 0.749 87 L CB -1.262 40.803 42.059 0.010 0.000 0.893 87 L HN 0.193 nan 8.230 nan 0.000 0.432 88 T N -1.260 113.308 114.554 0.022 0.000 2.708 88 T HA -0.208 4.142 4.350 0.000 0.000 0.266 88 T C 1.813 176.523 174.700 0.017 0.000 1.037 88 T CA 2.104 64.213 62.100 0.016 0.000 1.146 88 T CB -0.694 68.184 68.868 0.016 0.000 0.865 88 T HN 0.689 nan 8.240 nan 0.000 0.435 89 T N 1.192 115.761 114.554 0.026 0.000 2.915 89 T HA -0.038 4.312 4.350 0.000 0.000 0.269 89 T C 1.971 176.681 174.700 0.017 0.000 1.071 89 T CA 0.810 62.923 62.100 0.022 0.000 1.132 89 T CB -0.470 68.412 68.868 0.022 0.000 0.878 89 T HN 0.155 nan 8.240 nan 0.000 0.479 90 L N 0.781 122.015 121.223 0.018 0.000 2.027 90 L HA 0.203 4.543 4.340 0.000 0.000 0.206 90 L C 2.395 179.271 176.870 0.010 0.000 1.074 90 L CA 1.558 56.406 54.840 0.014 0.000 0.745 90 L CB -0.805 41.263 42.059 0.015 0.000 0.898 90 L HN 0.335 nan 8.230 nan 0.000 0.433 91 L N -1.243 119.985 121.223 0.009 0.000 2.017 91 L HA -0.248 4.092 4.340 0.000 0.000 0.208 91 L C 2.575 179.448 176.870 0.004 0.000 1.073 91 L CA 1.407 56.250 54.840 0.005 0.000 0.745 91 L CB -0.720 41.340 42.059 0.003 0.000 0.894 91 L HN 0.293 nan 8.230 nan 0.000 0.432 92 L N -0.102 121.124 121.223 0.003 0.000 2.043 92 L HA -0.253 4.087 4.340 0.000 0.000 0.212 92 L C 2.694 179.567 176.870 0.006 0.000 1.075 92 L CA 1.220 56.061 54.840 0.002 0.000 0.752 92 L CB -0.512 41.547 42.059 0.001 0.000 0.891 92 L HN 0.200 nan 8.230 nan 0.000 0.432 93 K N 0.467 120.872 120.400 0.008 0.000 2.147 93 K HA -0.177 4.143 4.320 0.000 0.000 0.205 93 K C 1.902 178.506 176.600 0.006 0.000 1.049 93 K CA 1.423 57.715 56.287 0.008 0.000 0.936 93 K CB -0.028 32.477 32.500 0.009 0.000 0.722 93 K HN 0.322 nan 8.250 nan 0.000 0.446 94 E N -0.434 119.769 120.200 0.006 0.000 2.046 94 E HA -0.099 4.251 4.350 0.000 0.000 0.190 94 E C 1.469 178.073 176.600 0.006 0.000 0.982 94 E CA 0.661 57.064 56.400 0.006 0.000 0.800 94 E CB -0.030 29.674 29.700 0.005 0.000 0.756 94 E HN 0.113 nan 8.360 nan 0.000 0.449 95 L N 0.990 122.216 121.223 0.006 0.000 2.551 95 L HA -0.139 4.201 4.340 0.000 0.000 0.230 95 L C -0.076 176.799 176.870 0.008 0.000 1.163 95 L CA 1.422 56.267 54.840 0.009 0.000 0.826 95 L CB -1.287 40.778 42.059 0.010 0.000 0.943 95 L HN 0.216 nan 8.230 nan 0.000 0.452 96 D N -0.845 119.558 120.400 0.005 0.000 2.809 96 D HA -0.167 4.473 4.640 0.000 0.000 0.234 96 D C 0.078 176.377 176.300 -0.001 0.000 1.111 96 D CA 0.173 54.174 54.000 0.002 0.000 0.726 96 D CB -0.540 40.261 40.800 0.001 0.000 1.089 96 D HN -0.007 nan 8.370 nan 0.000 0.436 97 I N 0.045 120.615 120.570 -0.000 0.000 2.533 97 I HA 0.070 4.240 4.170 0.000 0.000 0.284 97 I C -0.708 175.391 176.117 -0.030 0.000 1.109 97 I CA -1.652 59.644 61.300 -0.007 0.000 1.412 97 I CB 0.187 38.186 38.000 -0.002 0.000 1.396 97 I HN -0.059 nan 8.210 nan 0.000 0.543 98 P HA -0.107 nan 4.420 nan 0.000 0.215 98 P C -0.399 176.824 177.300 -0.128 0.000 1.153 98 P CA 1.396 64.440 63.100 -0.093 0.000 0.853 98 P CB 0.264 31.890 31.700 -0.123 0.000 0.788 99 N N -0.604 117.967 118.700 -0.216 0.000 2.504 99 N HA 0.395 5.135 4.740 0.000 0.000 0.280 99 N C -0.970 174.511 175.510 -0.049 0.000 1.052 99 N CA -0.484 52.453 53.050 -0.187 0.000 0.887 99 N CB 1.504 39.569 38.487 -0.704 0.000 1.323 99 N HN 0.008 nan 8.380 nan 0.000 0.509 100 I N -0.004 120.660 120.570 0.156 0.000 2.411 100 I HA 0.612 4.782 4.170 0.000 0.000 0.284 100 I C -1.477 174.890 176.117 0.416 0.000 1.012 100 I CA -0.670 60.739 61.300 0.181 0.000 1.119 100 I CB 0.743 38.794 38.000 0.085 0.000 1.261 100 I HN 0.355 nan 8.210 nan 0.000 0.448 101 W N 6.529 127.856 121.300 0.044 0.000 2.429 101 W HA 0.637 5.297 4.660 0.000 0.000 0.314 101 W C -0.797 175.739 176.519 0.029 0.000 1.062 101 W CA -1.090 56.282 57.345 0.045 0.000 1.211 101 W CB 1.554 31.076 29.460 0.105 0.000 1.305 101 W HN 0.150 nan 8.180 nan 0.000 0.476 102 V N 3.106 123.114 119.914 0.157 0.000 2.656 102 V HA 0.350 4.470 4.120 0.000 0.000 0.307 102 V C -0.002 176.049 176.094 -0.071 0.000 1.051 102 V CA -1.784 60.542 62.300 0.044 0.000 0.893 102 V CB 1.839 33.631 31.823 -0.052 0.000 0.999 102 V HN 0.377 nan 8.190 nan 0.000 0.426 103 K N 3.067 123.443 120.400 -0.040 0.000 2.339 103 K HA 0.664 4.984 4.320 0.000 0.000 0.286 103 K C -0.225 176.211 176.600 -0.274 0.000 1.050 103 K CA -0.146 56.017 56.287 -0.206 0.000 0.956 103 K CB 0.959 33.360 32.500 -0.164 0.000 0.990 103 K HN 0.907 nan 8.250 nan 0.000 0.475 104 A N 3.801 126.340 122.820 -0.468 0.000 2.337 104 A HA 0.219 4.539 4.320 0.000 0.000 0.329 104 A C 0.305 177.799 177.584 -0.150 0.000 1.146 104 A CA -0.696 51.035 52.037 -0.511 0.000 0.800 104 A CB 1.439 19.991 19.000 -0.747 0.000 1.220 104 A HN 0.866 nan 8.150 nan 0.000 0.472 105 Q N 0.516 120.501 119.800 0.309 0.000 2.331 105 Q HA 0.024 4.364 4.340 0.000 0.000 0.203 105 Q C -0.190 175.932 176.000 0.202 0.000 0.944 105 Q CA 1.326 57.249 55.803 0.200 0.000 0.892 105 Q CB 0.011 28.845 28.738 0.160 0.000 0.983 105 Q HN 0.969 nan 8.270 nan 0.000 0.482 106 N N -3.521 115.343 118.700 0.274 0.000 3.339 106 N HA -0.061 4.679 4.740 0.000 0.000 0.275 106 N C -0.003 175.694 175.510 0.312 0.000 1.514 106 N CA -0.620 52.593 53.050 0.273 0.000 0.879 106 N CB -0.285 38.325 38.487 0.205 0.000 1.557 106 N HN -0.208 nan 8.380 nan 0.000 0.524 107 Y N 0.080 120.397 120.300 0.027 0.000 2.081 107 Y HA -0.160 4.390 4.550 0.000 0.000 0.280 107 Y C 1.267 177.105 175.900 -0.103 0.000 1.163 107 Y CA 1.791 59.799 58.100 -0.154 0.000 1.135 107 Y CB -0.595 37.602 38.460 -0.438 0.000 0.970 107 Y HN 0.608 nan 8.280 nan 0.000 0.498 108 Y N -0.864 119.341 120.300 -0.159 0.000 2.200 108 Y HA -0.199 4.351 4.550 0.000 0.000 0.290 108 Y C 2.902 178.786 175.900 -0.028 0.000 1.137 108 Y CA 1.799 59.762 58.100 -0.228 0.000 1.163 108 Y CB -1.357 37.056 38.460 -0.078 0.000 0.988 108 Y HN 0.393 nan 8.280 nan 0.000 0.518 109 H N -1.186 117.950 119.070 0.109 0.000 2.352 109 H HA -0.264 4.292 4.556 0.000 0.000 0.299 109 H C 2.248 177.610 175.328 0.056 0.000 1.097 109 H CA 1.755 57.843 56.048 0.066 0.000 1.311 109 H CB -0.137 29.655 29.762 0.050 0.000 1.377 109 H HN 0.572 nan 8.280 nan 0.000 0.504 110 H N -0.001 119.043 119.070 -0.044 0.000 2.321 110 H HA -0.137 4.419 4.556 0.000 0.000 0.300 110 H C 2.496 177.758 175.328 -0.110 0.000 1.087 110 H CA 1.671 57.655 56.048 -0.107 0.000 1.319 110 H CB 0.138 29.951 29.762 0.086 0.000 1.379 110 H HN 0.100 nan 8.280 nan 0.000 0.501 111 K N 0.589 121.022 120.400 0.056 0.000 2.009 111 K HA -0.140 4.180 4.320 0.000 0.000 0.210 111 K C 2.360 178.980 176.600 0.034 0.000 1.049 111 K CA 1.571 57.843 56.287 -0.026 0.000 0.929 111 K CB -0.881 31.471 32.500 -0.246 0.000 0.714 111 K HN 0.350 nan 8.250 nan 0.000 0.440 112 V N -0.150 119.789 119.914 0.043 0.000 2.626 112 V HA -0.090 4.030 4.120 0.000 0.000 0.252 112 V C 1.892 178.001 176.094 0.024 0.000 1.067 112 V CA 1.445 63.771 62.300 0.044 0.000 1.081 112 V CB -0.322 31.541 31.823 0.067 0.000 0.686 112 V HN 0.313 nan 8.190 nan 0.000 0.468 113 L N 0.005 121.221 121.223 -0.012 0.000 2.083 113 L HA -0.131 4.209 4.340 0.000 0.000 0.209 113 L C 2.817 179.655 176.870 -0.054 0.000 1.083 113 L CA 2.171 56.968 54.840 -0.073 0.000 0.752 113 L CB -0.562 41.363 42.059 -0.224 0.000 0.899 113 L HN 0.416 nan 8.230 nan 0.000 0.433 114 E N -0.071 120.115 120.200 -0.023 0.000 2.031 114 E HA -0.202 4.148 4.350 0.000 0.000 0.193 114 E C 2.183 178.789 176.600 0.010 0.000 0.994 114 E CA 0.967 57.369 56.400 0.004 0.000 0.800 114 E CB 0.066 29.805 29.700 0.064 0.000 0.752 114 E HN 0.321 nan 8.360 nan 0.000 0.447 115 K N 0.701 121.113 120.400 0.019 0.000 2.074 115 K HA -0.157 4.163 4.320 0.000 0.000 0.209 115 K C 2.126 178.733 176.600 0.012 0.000 1.048 115 K CA 1.082 57.380 56.287 0.017 0.000 0.926 115 K CB -0.487 32.025 32.500 0.020 0.000 0.713 115 K HN 0.269 nan 8.250 nan 0.000 0.444 116 I N -0.032 120.544 120.570 0.009 0.000 2.614 116 I HA -0.151 4.019 4.170 0.000 0.000 0.258 116 I C 1.257 177.378 176.117 0.006 0.000 1.189 116 I CA 1.173 62.479 61.300 0.009 0.000 1.462 116 I CB -0.246 37.761 38.000 0.011 0.000 1.092 116 I HN 0.443 nan 8.210 nan 0.000 0.442 117 G N 0.644 109.445 108.800 0.002 0.000 2.159 117 G HA2 -0.105 3.855 3.960 0.000 0.000 0.170 117 G HA3 -0.105 3.855 3.960 0.000 0.000 0.170 117 G C 0.343 175.244 174.900 0.002 0.000 1.007 117 G CA -0.231 44.871 45.100 0.003 0.000 0.672 117 G HN 0.517 nan 8.290 nan 0.000 0.507 118 A N 0.272 123.084 122.820 -0.012 0.000 2.531 118 A HA 0.483 4.803 4.320 0.000 0.000 0.236 118 A C 1.236 178.812 177.584 -0.013 0.000 1.062 118 A CA 1.034 53.064 52.037 -0.013 0.000 0.760 118 A CB 0.298 19.260 19.000 -0.063 0.000 0.995 118 A HN 0.243 nan 8.150 nan 0.000 0.501 119 D N 0.338 120.756 120.400 0.031 0.000 2.240 119 D HA 0.042 4.682 4.640 0.000 0.000 0.206 119 D C 0.796 177.024 176.300 -0.120 0.000 0.963 119 D CA 1.095 55.104 54.000 0.015 0.000 0.863 119 D CB 0.281 41.159 40.800 0.131 0.000 0.973 119 D HN 0.610 nan 8.370 nan 0.000 0.501 120 R N 0.416 120.793 120.500 -0.205 0.000 2.522 120 R HA 0.431 4.771 4.340 0.000 0.000 0.283 120 R C -1.674 174.465 176.300 -0.269 0.000 1.074 120 R CA -0.398 55.455 56.100 -0.412 0.000 0.925 120 R CB 1.315 30.960 30.300 -1.092 0.000 1.205 120 R HN -0.185 nan 8.270 nan 0.000 0.436 121 I N 6.218 126.624 120.570 -0.273 0.000 2.362 121 I HA 0.387 4.557 4.170 0.000 0.000 0.289 121 I C -0.260 175.711 176.117 -0.243 0.000 0.994 121 I CA -0.765 60.336 61.300 -0.332 0.000 1.158 121 I CB 1.739 39.354 38.000 -0.641 0.000 1.315 121 I HN 0.464 nan 8.210 nan 0.000 0.451 122 I N 5.238 125.652 120.570 -0.260 0.000 2.404 122 I HA 0.300 4.470 4.170 0.000 0.000 0.293 122 I C -0.167 175.716 176.117 -0.391 0.000 0.992 122 I CA -0.547 60.628 61.300 -0.209 0.000 1.149 122 I CB 1.113 39.040 38.000 -0.121 0.000 1.315 122 I HN 0.502 nan 8.210 nan 0.000 0.446 123 H N 6.316 125.301 119.070 -0.143 0.000 2.439 123 H HA 0.203 4.759 4.556 0.000 0.000 0.239 123 H C -1.997 173.246 175.328 -0.142 0.000 1.432 123 H CA -1.545 54.431 56.048 -0.120 0.000 1.373 123 H CB 0.867 30.608 29.762 -0.034 0.000 1.463 123 H HN 0.377 nan 8.280 nan 0.000 0.530 124 P HA -0.279 nan 4.420 nan 0.000 0.222 124 P C 1.613 178.892 177.300 -0.035 0.000 1.159 124 P CA 1.634 64.634 63.100 -0.167 0.000 0.920 124 P CB 0.572 32.071 31.700 -0.336 0.000 0.793 125 E N -0.785 119.403 120.200 -0.020 0.000 2.072 125 E HA -0.162 4.188 4.350 0.000 0.000 0.190 125 E C 1.912 178.520 176.600 0.014 0.000 0.982 125 E CA 1.132 57.537 56.400 0.007 0.000 0.803 125 E CB -0.139 29.567 29.700 0.011 0.000 0.755 125 E HN 0.141 nan 8.360 nan 0.000 0.453 126 K N 0.377 120.792 120.400 0.025 0.000 2.001 126 K HA -0.144 4.176 4.320 0.000 0.000 0.208 126 K C 1.843 178.445 176.600 0.004 0.000 1.048 126 K CA 1.531 57.821 56.287 0.005 0.000 0.932 126 K CB -0.113 32.375 32.500 -0.020 0.000 0.715 126 K HN 0.089 nan 8.250 nan 0.000 0.437 127 D N 0.578 120.992 120.400 0.023 0.000 2.123 127 D HA -0.167 4.473 4.640 0.000 0.000 0.196 127 D C 1.822 178.133 176.300 0.018 0.000 0.992 127 D CA 1.093 55.105 54.000 0.020 0.000 0.833 127 D CB -0.033 40.786 40.800 0.033 0.000 0.954 127 D HN 0.033 nan 8.370 nan 0.000 0.455 128 M N 0.218 119.832 119.600 0.022 0.000 2.175 128 M HA -0.015 4.465 4.480 0.000 0.000 0.264 128 M C 2.218 178.527 176.300 0.015 0.000 1.063 128 M CA 1.124 56.439 55.300 0.025 0.000 1.119 128 M CB -1.192 31.427 32.600 0.031 0.000 1.377 128 M HN 0.073 nan 8.290 nan 0.000 0.415 129 G N -0.354 108.451 108.800 0.008 0.000 2.446 129 G HA2 -0.190 3.770 3.960 0.000 0.000 0.217 129 G HA3 -0.190 3.770 3.960 0.000 0.000 0.217 129 G C 1.544 176.443 174.900 -0.002 0.000 1.168 129 G CA 1.429 46.529 45.100 0.001 0.000 0.771 129 G HN 0.450 nan 8.290 nan 0.000 0.551 130 V N 0.118 120.028 119.914 -0.006 0.000 2.427 130 V HA 0.003 4.123 4.120 0.000 0.000 0.248 130 V C 2.449 178.542 176.094 -0.002 0.000 1.051 130 V CA 2.627 64.922 62.300 -0.008 0.000 1.048 130 V CB -0.276 31.538 31.823 -0.014 0.000 0.666 130 V HN 0.252 nan 8.190 nan 0.000 0.456 131 K N 0.287 120.690 120.400 0.005 0.000 2.057 131 K HA -0.107 4.213 4.320 0.000 0.000 0.207 131 K C 2.149 178.754 176.600 0.009 0.000 1.049 131 K CA 2.027 58.320 56.287 0.009 0.000 0.931 131 K CB -0.492 32.018 32.500 0.018 0.000 0.714 131 K HN 0.527 nan 8.250 nan 0.000 0.440 132 I N 1.435 122.010 120.570 0.008 0.000 2.315 132 I HA -0.187 3.983 4.170 0.000 0.000 0.248 132 I C 2.451 178.570 176.117 0.004 0.000 1.117 132 I CA 1.227 62.531 61.300 0.008 0.000 1.404 132 I CB -1.368 36.637 38.000 0.008 0.000 1.071 132 I HN 0.119 nan 8.210 nan 0.000 0.419 133 A N -0.064 122.756 122.820 0.000 0.000 1.933 133 A HA -0.238 4.082 4.320 0.000 0.000 0.218 133 A C 2.259 179.841 177.584 -0.002 0.000 1.175 133 A CA 1.384 53.419 52.037 -0.003 0.000 0.628 133 A CB -0.573 18.423 19.000 -0.007 0.000 0.814 133 A HN 0.446 nan 8.150 nan 0.000 0.444 134 Q N -0.871 118.929 119.800 -0.001 0.000 2.124 134 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 134 Q C 2.424 178.425 176.000 0.002 0.000 0.977 134 Q CA 1.608 57.411 55.803 -0.000 0.000 0.850 134 Q CB -0.182 28.556 28.738 0.001 0.000 0.901 134 Q HN 0.664 nan 8.270 nan 0.000 0.429 135 S N -0.070 115.632 115.700 0.004 0.000 2.402 135 S HA -0.074 4.396 4.470 0.000 0.000 0.229 135 S C 1.772 176.375 174.600 0.004 0.000 1.021 135 S CA 0.677 58.880 58.200 0.005 0.000 0.974 135 S CB -0.081 63.123 63.200 0.007 0.000 0.800 135 S HN 0.319 nan 8.310 nan 0.000 0.484 136 L N 0.793 122.017 121.223 0.002 0.000 2.093 136 L HA -0.056 4.284 4.340 0.000 0.000 0.208 136 L C 2.694 179.565 176.870 0.000 0.000 1.085 136 L CA 1.242 56.083 54.840 0.001 0.000 0.755 136 L CB -0.495 41.564 42.059 0.000 0.000 0.904 136 L HN 0.318 nan 8.230 nan 0.000 0.435 137 S N -0.332 115.367 115.700 -0.000 0.000 2.345 137 S HA -0.178 4.292 4.470 0.000 0.000 0.220 137 S C 1.307 175.907 174.600 0.000 0.000 1.031 137 S CA 1.297 59.496 58.200 -0.001 0.000 0.996 137 S CB -0.390 62.809 63.200 -0.002 0.000 0.882 137 S HN 0.407 nan 8.310 nan 0.000 0.445 138 D N 1.524 121.925 120.400 0.001 0.000 2.417 138 D HA -0.048 4.592 4.640 0.000 0.000 0.225 138 D C 0.294 176.595 176.300 0.002 0.000 0.983 138 D CA 0.777 54.779 54.000 0.002 0.000 0.949 138 D CB -0.167 40.635 40.800 0.003 0.000 0.879 138 D HN 0.511 nan 8.370 nan 0.000 0.520 139 E N 0.543 120.744 120.200 0.002 0.000 3.568 139 E HA 0.210 4.560 4.350 0.000 0.000 0.213 139 E C -0.661 175.940 176.600 0.001 0.000 1.197 139 E CA -0.553 55.849 56.400 0.002 0.000 1.126 139 E CB 0.172 29.873 29.700 0.003 0.000 1.285 139 E HN 0.041 nan 8.360 nan 0.000 0.418 140 N N 0.000 118.701 118.700 0.001 0.000 1.763 140 N HA 0.000 4.740 4.740 0.000 0.000 0.220 140 N CA 0.000 53.050 53.050 0.000 0.000 0.885 140 N CB 0.000 38.487 38.487 0.001 0.000 1.341 140 N HN 0.000 nan 8.380 nan 0.000 0.667