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 1vkb_1_A DATA FIRST_RESID -1 DATA SEQUENCE HHMAHIFVYG TLKRGQPNHK VMLDHSHGLA AFRGRGCTVE SFPLVIAGEH DATA SEQUENCE NIPWLLYLPG KGHCVTGEIY EVDEQMLRFL DDFEDCPSMY QRTALQVQVL DATA SEQUENCE EWEXXXDPGD SVQCFVYTTA TYAPEWLFLP YHESYDSEGP HGLRYNPREN DATA SEQUENCE R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.319 175.328 -0.014 0.000 0.993 -1 H CA 0.000 56.039 56.048 -0.016 0.000 1.023 -1 H CB 0.000 29.714 29.762 -0.079 0.000 1.292 0 H N 1.031 120.106 119.070 0.009 0.000 2.660 0 H HA 0.715 5.275 4.556 0.007 0.000 0.374 0 H C 0.284 175.613 175.328 0.002 0.000 1.291 0 H CA 0.087 56.137 56.048 0.003 0.000 1.437 0 H CB 0.477 30.243 29.762 0.006 0.000 1.509 0 H HN 0.724 nan 8.280 nan 0.000 0.614 1 M N 0.227 119.853 119.600 0.043 0.000 2.739 1 M HA 0.703 5.187 4.480 0.008 0.000 0.284 1 M C -0.709 175.661 176.300 0.116 0.000 1.103 1 M CA -0.986 54.300 55.300 -0.024 0.000 0.809 1 M CB 1.734 34.311 32.600 -0.039 0.000 1.708 1 M HN 0.848 nan 8.290 nan 0.000 0.481 2 A N -0.307 122.543 122.820 0.051 0.000 2.488 2 A HA 0.646 4.970 4.320 0.008 0.000 0.298 2 A C -1.614 175.993 177.584 0.040 0.000 1.044 2 A CA -0.631 51.456 52.037 0.083 0.000 0.693 2 A CB 0.677 19.864 19.000 0.311 0.000 1.272 2 A HN 0.882 nan 8.150 nan 0.000 0.402 3 H N 0.975 120.104 119.070 0.098 0.000 2.646 3 H HA 0.558 5.119 4.556 0.008 0.000 0.325 3 H C 0.265 175.675 175.328 0.137 0.000 1.075 3 H CA 0.464 56.580 56.048 0.114 0.000 1.421 3 H CB 0.984 30.797 29.762 0.084 0.000 1.461 3 H HN 0.725 nan 8.280 nan 0.000 0.525 4 I N 0.069 120.856 120.570 0.362 0.000 2.892 4 I HA 0.524 4.699 4.170 0.008 0.000 0.306 4 I C -1.453 174.901 176.117 0.396 0.000 1.078 4 I CA -1.143 60.360 61.300 0.339 0.000 1.032 4 I CB 2.251 40.430 38.000 0.297 0.000 1.229 4 I HN 0.404 nan 8.210 nan 0.000 0.435 5 F N 5.744 125.809 119.950 0.192 0.000 2.507 5 F HA 0.687 5.218 4.527 0.007 0.000 0.328 5 F C -0.938 174.988 175.800 0.211 0.000 1.136 5 F CA -0.749 57.371 58.000 0.201 0.000 0.930 5 F CB 1.714 40.812 39.000 0.163 0.000 1.166 5 F HN 0.468 nan 8.300 nan 0.000 0.436 6 V N 5.070 124.842 119.914 -0.237 0.000 2.459 6 V HA 0.454 4.579 4.120 0.008 0.000 0.295 6 V C -0.646 175.156 176.094 -0.487 0.000 1.029 6 V CA -0.362 61.756 62.300 -0.304 0.000 0.874 6 V CB 1.098 32.817 31.823 -0.174 0.000 0.985 6 V HN 0.894 nan 8.190 nan 0.000 0.438 7 Y N 3.093 123.215 120.300 -0.297 0.000 2.432 7 Y HA 0.824 5.378 4.550 0.007 0.000 0.252 7 Y C 1.062 176.921 175.900 -0.067 0.000 1.097 7 Y CA 0.106 58.086 58.100 -0.200 0.000 1.250 7 Y CB -0.153 38.267 38.460 -0.066 0.000 1.245 7 Y HN 0.757 nan 8.280 nan 0.000 0.522 8 G N 0.747 109.203 108.800 -0.573 0.000 3.310 8 G HA2 0.213 4.177 3.960 0.008 0.000 0.176 8 G HA3 0.213 4.177 3.960 0.008 0.000 0.176 8 G C 0.881 175.616 174.900 -0.275 0.000 1.307 8 G CA 0.176 44.957 45.100 -0.531 0.000 0.935 8 G HN 0.199 nan 8.290 nan 0.000 0.628 9 T N -0.450 113.845 114.554 -0.432 0.000 3.051 9 T HA 0.028 4.383 4.350 0.008 0.000 0.269 9 T C 2.205 176.789 174.700 -0.194 0.000 1.127 9 T CA 0.913 62.863 62.100 -0.249 0.000 1.107 9 T CB -0.221 68.332 68.868 -0.525 0.000 0.898 9 T HN 0.143 nan 8.240 nan 0.000 0.517 10 L N -0.320 120.758 121.223 -0.242 0.000 2.395 10 L HA 0.193 4.538 4.340 0.008 0.000 0.218 10 L C 1.381 178.248 176.870 -0.005 0.000 1.130 10 L CA 0.308 55.039 54.840 -0.181 0.000 0.826 10 L CB -0.345 41.544 42.059 -0.283 0.000 0.941 10 L HN 0.168 nan 8.230 nan 0.000 0.451 11 K N 1.078 121.459 120.400 -0.032 0.000 2.336 11 K HA 0.101 4.425 4.320 0.008 0.000 0.262 11 K C 0.142 176.613 176.600 -0.215 0.000 0.992 11 K CA -0.322 55.959 56.287 -0.010 0.000 0.927 11 K CB 0.355 32.852 32.500 -0.005 0.000 0.956 11 K HN 0.088 nan 8.250 nan 0.000 0.495 12 R N 0.240 120.462 120.500 -0.463 0.000 2.523 12 R HA -0.116 4.229 4.340 0.008 0.000 0.281 12 R C 1.078 177.161 176.300 -0.362 0.000 0.969 12 R CA 1.234 56.869 56.100 -0.775 0.000 1.093 12 R CB -0.172 29.819 30.300 -0.515 0.000 0.917 12 R HN 1.020 nan 8.270 nan 0.000 0.408 13 G N 1.442 110.067 108.800 -0.291 0.000 2.184 13 G HA2 -0.249 3.715 3.960 0.008 0.000 0.264 13 G HA3 -0.249 3.715 3.960 0.008 0.000 0.264 13 G C 0.005 174.859 174.900 -0.077 0.000 0.975 13 G CA 0.025 45.044 45.100 -0.136 0.000 0.642 13 G HN 0.489 nan 8.290 nan 0.000 0.536 14 Q N -0.696 119.067 119.800 -0.061 0.000 2.241 14 Q HA 0.451 4.795 4.340 0.008 0.000 0.262 14 Q C -1.650 174.353 176.000 0.004 0.000 1.014 14 Q CA -1.806 53.993 55.803 -0.007 0.000 0.885 14 Q CB 1.536 30.299 28.738 0.041 0.000 1.311 14 Q HN 0.072 nan 8.270 nan 0.000 0.461 15 P HA -0.066 nan 4.420 nan 0.000 0.220 15 P C 0.367 177.650 177.300 -0.028 0.000 1.148 15 P CA 1.210 64.312 63.100 0.004 0.000 0.803 15 P CB 0.458 32.192 31.700 0.057 0.000 0.782 16 N N -2.311 116.323 118.700 -0.110 0.000 2.214 16 N HA -0.008 4.736 4.740 0.008 0.000 0.214 16 N C 1.184 176.608 175.510 -0.143 0.000 1.132 16 N CA 0.042 53.019 53.050 -0.121 0.000 0.856 16 N CB -0.524 37.867 38.487 -0.160 0.000 1.020 16 N HN 0.192 nan 8.380 nan 0.000 0.509 17 H N 1.914 120.889 119.070 -0.159 0.000 2.387 17 H HA 0.002 4.563 4.556 0.008 0.000 0.299 17 H C 1.589 176.829 175.328 -0.147 0.000 1.099 17 H CA 1.752 57.705 56.048 -0.159 0.000 1.315 17 H CB 0.394 30.095 29.762 -0.102 0.000 1.380 17 H HN 0.057 nan 8.280 nan 0.000 0.513 18 K N -0.313 120.003 120.400 -0.140 0.000 2.173 18 K HA -0.165 4.159 4.320 0.008 0.000 0.207 18 K C 2.156 178.622 176.600 -0.222 0.000 1.046 18 K CA 1.640 57.828 56.287 -0.164 0.000 0.929 18 K CB -0.219 32.240 32.500 -0.067 0.000 0.720 18 K HN 0.392 nan 8.250 nan 0.000 0.453 19 V N -1.379 118.392 119.914 -0.239 0.000 2.626 19 V HA -0.174 3.951 4.120 0.008 0.000 0.252 19 V C 1.876 177.839 176.094 -0.219 0.000 1.067 19 V CA 1.381 63.571 62.300 -0.185 0.000 1.081 19 V CB -0.461 31.177 31.823 -0.309 0.000 0.686 19 V HN 0.219 nan 8.190 nan 0.000 0.468 20 M N -0.242 119.130 119.600 -0.380 0.000 2.419 20 M HA 0.178 4.662 4.480 0.008 0.000 0.264 20 M C 1.951 178.041 176.300 -0.350 0.000 1.082 20 M CA 1.351 56.410 55.300 -0.402 0.000 1.119 20 M CB -0.413 31.826 32.600 -0.602 0.000 1.398 20 M HN 0.400 nan 8.290 nan 0.000 0.453 21 L N -0.685 120.335 121.223 -0.338 0.000 2.567 21 L HA 0.081 4.426 4.340 0.008 0.000 0.225 21 L C 0.656 177.482 176.870 -0.074 0.000 1.119 21 L CA -0.076 54.656 54.840 -0.181 0.000 0.871 21 L CB -0.169 41.800 42.059 -0.150 0.000 1.036 21 L HN 0.093 nan 8.230 nan 0.000 0.459 22 D N -0.158 120.126 120.400 -0.194 0.000 2.352 22 D HA 0.010 4.654 4.640 0.008 0.000 0.245 22 D C 0.898 177.031 176.300 -0.278 0.000 1.224 22 D CA -0.074 53.761 54.000 -0.275 0.000 0.879 22 D CB 0.838 41.301 40.800 -0.562 0.000 1.057 22 D HN 0.116 nan 8.370 nan 0.000 0.491 23 H N 0.952 119.846 119.070 -0.294 0.000 2.545 23 H HA -0.080 4.481 4.556 0.007 0.000 0.282 23 H C 2.045 177.228 175.328 -0.242 0.000 1.020 23 H CA 1.107 57.023 56.048 -0.220 0.000 1.243 23 H CB 0.072 29.748 29.762 -0.144 0.000 1.377 23 H HN 0.352 nan 8.280 nan 0.000 0.581 24 S N -0.643 114.919 115.700 -0.230 0.000 2.507 24 S HA -0.140 4.334 4.470 0.008 0.000 0.235 24 S C 1.294 175.759 174.600 -0.224 0.000 0.988 24 S CA 0.909 58.970 58.200 -0.232 0.000 0.944 24 S CB -0.388 62.655 63.200 -0.263 0.000 0.762 24 S HN 0.661 nan 8.310 nan 0.000 0.526 25 H N 0.761 119.652 119.070 -0.297 0.000 2.575 25 H HA 0.476 5.036 4.556 0.007 0.000 0.267 25 H C 1.395 176.582 175.328 -0.236 0.000 0.966 25 H CA -0.231 55.557 56.048 -0.433 0.000 1.165 25 H CB 0.513 29.698 29.762 -0.962 0.000 1.433 25 H HN 0.607 nan 8.280 nan 0.000 0.544 26 G N 0.357 109.103 108.800 -0.090 0.000 2.342 26 G HA2 -0.152 3.812 3.960 0.008 0.000 0.220 26 G HA3 -0.152 3.812 3.960 0.008 0.000 0.220 26 G C -1.462 173.340 174.900 -0.164 0.000 1.243 26 G CA -0.486 44.564 45.100 -0.084 0.000 1.083 26 G HN 0.110 nan 8.290 nan 0.000 0.500 27 L N 0.016 121.161 121.223 -0.130 0.000 2.346 27 L HA 0.964 5.309 4.340 0.008 0.000 0.276 27 L C 0.703 177.519 176.870 -0.089 0.000 1.006 27 L CA -0.140 54.603 54.840 -0.161 0.000 0.817 27 L CB 0.668 42.662 42.059 -0.108 0.000 1.272 27 L HN 2.321 nan 8.230 nan 0.000 0.421 28 A N 1.457 124.226 122.820 -0.085 0.000 2.414 28 A HA 0.898 5.223 4.320 0.008 0.000 0.286 28 A C -0.303 177.367 177.584 0.143 0.000 1.073 28 A CA -0.139 51.918 52.037 0.034 0.000 0.727 28 A CB 1.389 20.355 19.000 -0.056 0.000 1.215 28 A HN 1.512 nan 8.150 nan 0.000 0.430 29 A N 2.033 124.976 122.820 0.205 0.000 2.303 29 A HA 0.665 4.990 4.320 0.008 0.000 0.320 29 A C -0.524 177.151 177.584 0.151 0.000 1.192 29 A CA -0.515 51.625 52.037 0.171 0.000 0.821 29 A CB 0.252 19.290 19.000 0.065 0.000 1.188 29 A HN 1.390 nan 8.150 nan 0.000 0.492 30 F N 3.177 123.072 119.950 -0.092 0.000 2.578 30 F HA 0.271 4.801 4.527 0.005 0.000 0.376 30 F C 1.141 176.647 175.800 -0.489 0.000 1.085 30 F CA 0.385 58.047 58.000 -0.563 0.000 1.260 30 F CB 0.732 39.489 39.000 -0.406 0.000 1.095 30 F HN 0.632 nan 8.300 nan 0.000 0.573 31 R N 3.551 123.245 120.500 -1.343 0.000 2.287 31 R HA 0.425 4.770 4.340 0.008 0.000 0.197 31 R C 0.647 175.938 176.300 -1.682 0.000 0.900 31 R CA 0.494 55.739 56.100 -1.424 0.000 1.052 31 R CB 0.363 29.850 30.300 -1.355 0.000 1.117 31 R HN 0.894 nan 8.270 nan 0.000 0.568 32 G N 0.261 107.999 108.800 -1.771 0.000 2.344 32 G HA2 0.242 4.207 3.960 0.008 0.000 0.282 32 G HA3 0.242 4.207 3.960 0.008 0.000 0.282 32 G C -1.557 173.061 174.900 -0.470 0.000 1.281 32 G CA -0.947 43.582 45.100 -0.952 0.000 0.877 32 G HN -0.014 nan 8.290 nan 0.000 0.494 33 R N -0.789 119.681 120.500 -0.049 0.000 2.711 33 R HA 0.731 5.075 4.340 0.008 0.000 0.284 33 R C -0.071 176.336 176.300 0.179 0.000 0.968 33 R CA -0.153 56.017 56.100 0.116 0.000 0.924 33 R CB 2.162 32.555 30.300 0.155 0.000 1.162 33 R HN 1.080 nan 8.270 nan 0.000 0.465 34 G N 0.121 109.101 108.800 0.299 0.000 2.682 34 G HA2 0.544 4.509 3.960 0.008 0.000 0.290 34 G HA3 0.544 4.509 3.960 0.008 0.000 0.290 34 G C -1.286 173.817 174.900 0.338 0.000 1.425 34 G CA -0.609 44.656 45.100 0.275 0.000 0.807 34 G HN 0.799 nan 8.290 nan 0.000 0.482 35 C N -0.729 118.653 119.300 0.135 0.000 2.712 35 C HA 0.892 5.357 4.460 0.008 0.000 0.308 35 C C 0.701 175.645 174.990 -0.076 0.000 1.201 35 C CA -0.400 58.693 59.018 0.124 0.000 1.554 35 C CB 0.800 28.627 27.740 0.143 0.000 2.117 35 C HN 1.233 nan 8.230 nan 0.000 0.480 36 T N 0.410 114.923 114.554 -0.067 0.000 2.940 36 T HA 0.265 4.620 4.350 0.008 0.000 0.309 36 T C 1.123 175.821 174.700 -0.004 0.000 1.056 36 T CA -0.176 61.877 62.100 -0.079 0.000 1.137 36 T CB 0.684 69.639 68.868 0.144 0.000 0.976 36 T HN 0.764 nan 8.240 nan 0.000 0.547 37 V N 0.893 120.795 119.914 -0.019 0.000 2.307 37 V HA 0.002 4.126 4.120 0.008 0.000 0.245 37 V C 1.476 177.550 176.094 -0.033 0.000 1.045 37 V CA 1.676 63.964 62.300 -0.020 0.000 1.024 37 V CB -0.747 31.058 31.823 -0.030 0.000 0.651 37 V HN 0.973 nan 8.190 nan 0.000 0.449 38 E N 0.430 120.610 120.200 -0.034 0.000 2.373 38 E HA 0.185 4.539 4.350 0.008 0.000 0.263 38 E C -0.121 176.288 176.600 -0.319 0.000 1.073 38 E CA 0.081 56.352 56.400 -0.215 0.000 0.894 38 E CB 0.954 30.458 29.700 -0.326 0.000 1.008 38 E HN 0.333 nan 8.360 nan 0.000 0.420 39 S N 2.406 117.838 115.700 -0.447 0.000 2.586 39 S HA 0.574 5.049 4.470 0.008 0.000 0.274 39 S C -0.835 173.310 174.600 -0.757 0.000 1.281 39 S CA -0.364 57.616 58.200 -0.367 0.000 1.035 39 S CB 0.169 63.214 63.200 -0.258 0.000 0.962 39 S HN 0.379 nan 8.310 nan 0.000 0.512 40 F N 1.138 121.012 119.950 -0.127 0.000 2.613 40 F HA 0.457 4.988 4.527 0.007 0.000 0.310 40 F C -2.669 172.984 175.800 -0.245 0.000 1.085 40 F CA -2.433 55.449 58.000 -0.197 0.000 0.945 40 F CB 1.467 40.374 39.000 -0.156 0.000 1.298 40 F HN 0.281 nan 8.300 nan 0.000 0.455 41 P HA 0.221 nan 4.420 nan 0.000 0.276 41 P C -1.137 176.041 177.300 -0.203 0.000 1.235 41 P CA -0.080 62.688 63.100 -0.553 0.000 0.772 41 P CB 0.815 31.805 31.700 -1.184 0.000 0.871 42 L N 6.173 127.383 121.223 -0.021 0.000 2.319 42 L HA 0.546 4.891 4.340 0.008 0.000 0.281 42 L C -0.789 176.234 176.870 0.256 0.000 1.005 42 L CA -0.690 54.213 54.840 0.105 0.000 0.828 42 L CB 1.216 43.367 42.059 0.153 0.000 1.227 42 L HN 0.218 nan 8.230 nan 0.000 0.415 43 V N 2.760 122.814 119.914 0.233 0.000 2.864 43 V HA 0.654 4.779 4.120 0.008 0.000 0.314 43 V C -0.250 175.959 176.094 0.193 0.000 1.073 43 V CA -0.782 61.680 62.300 0.269 0.000 0.956 43 V CB 1.991 33.930 31.823 0.193 0.000 1.023 43 V HN 0.627 nan 8.190 nan 0.000 0.435 44 I N 3.458 124.091 120.570 0.104 0.000 2.328 44 I HA 0.812 4.987 4.170 0.008 0.000 0.287 44 I C 0.304 176.376 176.117 -0.075 0.000 1.012 44 I CA -0.224 61.077 61.300 0.001 0.000 1.195 44 I CB 1.183 39.107 38.000 -0.126 0.000 1.350 44 I HN 1.044 nan 8.210 nan 0.000 0.464 45 A N 4.642 127.388 122.820 -0.123 0.000 2.587 45 A HA 0.944 5.269 4.320 0.008 0.000 0.293 45 A C -0.143 177.226 177.584 -0.358 0.000 1.087 45 A CA -0.119 51.563 52.037 -0.591 0.000 0.692 45 A CB 1.542 19.477 19.000 -1.775 0.000 1.291 45 A HN 1.064 nan 8.150 nan 0.000 0.407 46 G N 0.078 108.706 108.800 -0.287 0.000 2.795 46 G HA2 -0.073 3.892 3.960 0.008 0.000 0.664 46 G HA3 -0.073 3.892 3.960 0.008 0.000 0.664 46 G C 0.237 175.181 174.900 0.072 0.000 1.381 46 G CA 0.179 45.366 45.100 0.146 0.000 0.853 46 G HN 0.853 nan 8.290 nan 0.000 0.545 47 E N -0.198 120.011 120.200 0.014 0.000 2.268 47 E HA -0.110 4.245 4.350 0.008 0.000 0.195 47 E C 1.460 177.863 176.600 -0.328 0.000 0.995 47 E CA 1.189 57.483 56.400 -0.177 0.000 0.836 47 E CB -0.030 29.503 29.700 -0.278 0.000 0.763 47 E HN 0.612 nan 8.360 nan 0.000 0.491 48 H N 0.483 119.584 119.070 0.051 0.000 2.551 48 H HA 0.110 4.671 4.556 0.008 0.000 0.271 48 H C 0.084 175.399 175.328 -0.021 0.000 0.984 48 H CA -0.028 55.989 56.048 -0.051 0.000 1.164 48 H CB 0.272 29.989 29.762 -0.075 0.000 1.437 48 H HN 0.052 nan 8.280 nan 0.000 0.550 49 N N 0.883 119.649 118.700 0.110 0.000 2.714 49 N HA -0.188 4.557 4.740 0.008 0.000 0.253 49 N C -0.275 175.343 175.510 0.181 0.000 1.024 49 N CA 0.462 53.586 53.050 0.123 0.000 0.726 49 N CB -1.849 36.717 38.487 0.132 0.000 0.908 49 N HN 0.440 nan 8.380 nan 0.000 0.542 50 I N 1.334 121.979 120.570 0.124 0.000 2.519 50 I HA 0.182 4.357 4.170 0.008 0.000 0.287 50 I C -1.635 174.234 176.117 -0.413 0.000 1.047 50 I CA -1.664 59.547 61.300 -0.148 0.000 1.381 50 I CB 1.018 38.793 38.000 -0.376 0.000 1.417 50 I HN -0.076 nan 8.210 nan 0.000 0.540 51 P HA 0.129 nan 4.420 nan 0.000 0.285 51 P C -1.782 175.379 177.300 -0.231 0.000 1.259 51 P CA -0.299 62.554 63.100 -0.411 0.000 0.794 51 P CB 0.394 31.616 31.700 -0.796 0.000 0.940 52 W N 3.178 124.574 121.300 0.160 0.000 2.715 52 W HA 0.418 5.083 4.660 0.008 0.000 0.331 52 W C -0.763 175.833 176.519 0.128 0.000 1.031 52 W CA -0.748 56.759 57.345 0.270 0.000 1.237 52 W CB 1.347 30.908 29.460 0.168 0.000 1.378 52 W HN 0.124 nan 8.180 nan 0.000 0.454 53 L N 5.023 126.414 121.223 0.281 0.000 2.268 53 L HA 0.440 4.785 4.340 0.008 0.000 0.289 53 L C -0.321 176.609 176.870 0.100 0.000 1.064 53 L CA -0.353 54.440 54.840 -0.079 0.000 0.824 53 L CB -0.171 41.541 42.059 -0.579 0.000 1.202 53 L HN 0.338 nan 8.230 nan 0.000 0.433 54 L N 4.773 126.016 121.223 0.032 0.000 2.380 54 L HA 0.101 4.446 4.340 0.008 0.000 0.273 54 L C -0.367 176.570 176.870 0.112 0.000 1.138 54 L CA -0.408 54.429 54.840 -0.005 0.000 0.832 54 L CB 0.135 41.968 42.059 -0.377 0.000 1.124 54 L HN 0.524 nan 8.230 nan 0.000 0.454 55 Y N 5.011 125.402 120.300 0.151 0.000 2.570 55 Y HA 0.334 4.888 4.550 0.007 0.000 0.336 55 Y C -0.298 175.740 175.900 0.231 0.000 1.284 55 Y CA -0.100 58.129 58.100 0.215 0.000 1.761 55 Y CB -0.246 38.321 38.460 0.178 0.000 1.724 55 Y HN 0.399 nan 8.280 nan 0.000 0.455 56 L N 7.377 128.543 121.223 -0.095 0.000 2.502 56 L HA 0.337 4.681 4.340 0.008 0.000 0.249 56 L C -2.411 174.273 176.870 -0.309 0.000 1.446 56 L CA -1.984 52.755 54.840 -0.168 0.000 0.887 56 L CB 0.996 42.976 42.059 -0.131 0.000 1.126 56 L HN 0.346 nan 8.230 nan 0.000 0.509 57 P HA 0.067 nan 4.420 nan 0.000 0.264 57 P C 1.001 178.009 177.300 -0.485 0.000 1.193 57 P CA 1.005 63.667 63.100 -0.730 0.000 0.763 57 P CB 1.123 32.508 31.700 -0.524 0.000 0.810 58 G N 1.336 109.814 108.800 -0.537 0.000 2.175 58 G HA2 -0.179 3.785 3.960 0.008 0.000 0.244 58 G HA3 -0.179 3.785 3.960 0.008 0.000 0.244 58 G C 0.101 174.846 174.900 -0.258 0.000 0.982 58 G CA -0.121 44.783 45.100 -0.326 0.000 0.641 58 G HN 0.525 nan 8.290 nan 0.000 0.527 59 K N 0.519 120.749 120.400 -0.283 0.000 2.123 59 K HA 0.712 5.037 4.320 0.008 0.000 0.248 59 K C 1.134 177.576 176.600 -0.264 0.000 0.969 59 K CA 0.377 56.539 56.287 -0.208 0.000 0.882 59 K CB 1.083 33.483 32.500 -0.167 0.000 1.080 59 K HN 1.349 nan 8.250 nan 0.000 0.441 60 G N 1.704 110.377 108.800 -0.213 0.000 2.527 60 G HA2 -0.219 3.745 3.960 0.008 0.000 0.268 60 G HA3 -0.219 3.745 3.960 0.008 0.000 0.268 60 G C -0.540 173.969 174.900 -0.651 0.000 1.175 60 G CA -0.232 44.668 45.100 -0.334 0.000 0.962 60 G HN 0.685 nan 8.290 nan 0.000 0.560 61 H N -1.229 117.861 119.070 0.033 0.000 2.949 61 H HA 0.485 5.046 4.556 0.008 0.000 0.356 61 H C -0.199 175.159 175.328 0.049 0.000 1.212 61 H CA -0.126 55.949 56.048 0.045 0.000 1.136 61 H CB 1.132 30.946 29.762 0.088 0.000 1.869 61 H HN 0.767 nan 8.280 nan 0.000 0.556 62 C N 1.835 121.243 119.300 0.180 0.000 2.648 62 C HA 0.212 4.676 4.460 0.008 0.000 0.419 62 C C 0.866 175.987 174.990 0.218 0.000 1.352 62 C CA -0.521 58.589 59.018 0.154 0.000 1.816 62 C CB -0.559 27.244 27.740 0.104 0.000 2.598 62 C HN 0.299 nan 8.230 nan 0.000 0.598 63 V N 4.486 124.551 119.914 0.252 0.000 2.435 63 V HA 0.448 4.572 4.120 0.008 0.000 0.290 63 V C 0.684 177.019 176.094 0.401 0.000 1.030 63 V CA -0.220 62.258 62.300 0.296 0.000 0.881 63 V CB 1.926 33.905 31.823 0.260 0.000 0.983 63 V HN 1.031 nan 8.190 nan 0.000 0.445 64 T N 1.977 116.744 114.554 0.356 0.000 2.899 64 T HA 0.857 5.211 4.350 0.008 0.000 0.284 64 T C 0.221 175.138 174.700 0.362 0.000 1.004 64 T CA 0.184 62.513 62.100 0.380 0.000 1.043 64 T CB 1.805 70.814 68.868 0.236 0.000 1.013 64 T HN 1.216 nan 8.240 nan 0.000 0.518 65 G N 0.579 109.552 108.800 0.288 0.000 2.379 65 G HA2 0.501 4.465 3.960 0.008 0.000 0.301 65 G HA3 0.501 4.465 3.960 0.008 0.000 0.301 65 G C -2.018 172.863 174.900 -0.032 0.000 1.258 65 G CA -0.919 44.075 45.100 -0.176 0.000 0.862 65 G HN 0.793 nan 8.290 nan 0.000 0.484 66 E N -0.576 119.512 120.200 -0.186 0.000 2.238 66 E HA 0.553 4.908 4.350 0.008 0.000 0.267 66 E C -0.783 175.873 176.600 0.095 0.000 0.887 66 E CA -0.637 55.802 56.400 0.066 0.000 0.769 66 E CB 2.777 32.645 29.700 0.281 0.000 1.187 66 E HN 0.366 nan 8.360 nan 0.000 0.416 67 I N 2.938 123.481 120.570 -0.045 0.000 2.331 67 I HA 0.287 4.462 4.170 0.008 0.000 0.292 67 I C -0.876 175.037 176.117 -0.341 0.000 0.998 67 I CA -0.488 60.805 61.300 -0.011 0.000 1.267 67 I CB 0.365 38.362 38.000 -0.004 0.000 1.386 67 I HN 0.405 nan 8.210 nan 0.000 0.476 68 Y N 3.629 123.950 120.300 0.036 0.000 2.524 68 Y HA 0.400 4.956 4.550 0.010 0.000 0.344 68 Y C 0.006 176.009 175.900 0.171 0.000 1.012 68 Y CA -0.921 57.209 58.100 0.049 0.000 1.068 68 Y CB 1.695 40.210 38.460 0.092 0.000 1.249 68 Y HN 0.464 nan 8.280 nan 0.000 0.468 69 E N 2.395 122.760 120.200 0.274 0.000 2.134 69 E HA 0.582 4.937 4.350 0.008 0.000 0.278 69 E C -1.436 175.252 176.600 0.147 0.000 0.959 69 E CA -0.721 55.804 56.400 0.208 0.000 0.783 69 E CB 1.057 30.832 29.700 0.126 0.000 1.095 69 E HN 0.523 nan 8.360 nan 0.000 0.399 70 V N 1.369 121.353 119.914 0.116 0.000 2.960 70 V HA 0.549 4.674 4.120 0.008 0.000 0.315 70 V C -0.399 175.713 176.094 0.031 0.000 1.087 70 V CA -0.992 61.354 62.300 0.078 0.000 0.982 70 V CB 1.776 33.658 31.823 0.098 0.000 1.039 70 V HN 0.753 nan 8.190 nan 0.000 0.437 71 D N 1.224 121.623 120.400 -0.001 0.000 2.423 71 D HA 0.283 4.927 4.640 0.008 0.000 0.255 71 D C 0.651 176.937 176.300 -0.023 0.000 1.174 71 D CA -0.319 53.657 54.000 -0.039 0.000 1.008 71 D CB 0.991 41.759 40.800 -0.054 0.000 1.101 71 D HN 0.570 nan 8.370 nan 0.000 0.516 72 E N -0.826 119.335 120.200 -0.065 0.000 2.110 72 E HA -0.195 4.160 4.350 0.008 0.000 0.193 72 E C 1.811 178.417 176.600 0.009 0.000 0.988 72 E CA 1.274 57.654 56.400 -0.033 0.000 0.804 72 E CB -0.216 29.441 29.700 -0.071 0.000 0.745 72 E HN 0.639 nan 8.360 nan 0.000 0.458 73 Q N -0.168 119.636 119.800 0.007 0.000 2.050 73 Q HA -0.216 4.129 4.340 0.008 0.000 0.202 73 Q C 2.104 178.151 176.000 0.079 0.000 0.980 73 Q CA 1.694 57.519 55.803 0.037 0.000 0.840 73 Q CB -0.095 28.656 28.738 0.021 0.000 0.898 73 Q HN 0.266 nan 8.270 nan 0.000 0.424 74 M N 0.299 119.934 119.600 0.059 0.000 2.117 74 M HA -0.133 4.352 4.480 0.008 0.000 0.262 74 M C 1.819 178.198 176.300 0.132 0.000 1.065 74 M CA 1.217 56.573 55.300 0.093 0.000 1.114 74 M CB -0.504 32.112 32.600 0.028 0.000 1.361 74 M HN 0.367 nan 8.290 nan 0.000 0.408 75 L N 0.213 121.493 121.223 0.095 0.000 2.012 75 L HA -0.182 4.163 4.340 0.008 0.000 0.210 75 L C 2.313 179.227 176.870 0.073 0.000 1.073 75 L CA 1.998 56.895 54.840 0.096 0.000 0.748 75 L CB -0.665 41.437 42.059 0.071 0.000 0.891 75 L HN 0.330 nan 8.230 nan 0.000 0.431 76 R N -1.804 118.731 120.500 0.058 0.000 2.115 76 R HA -0.170 4.175 4.340 0.008 0.000 0.230 76 R C 2.231 178.543 176.300 0.021 0.000 1.111 76 R CA 1.537 57.656 56.100 0.032 0.000 0.976 76 R CB -0.599 29.722 30.300 0.035 0.000 0.870 76 R HN 0.406 nan 8.270 nan 0.000 0.445 77 F N 1.568 121.489 119.950 -0.047 0.000 2.102 77 F HA -0.148 4.384 4.527 0.008 0.000 0.298 77 F C 1.777 177.510 175.800 -0.112 0.000 1.105 77 F CA 1.422 59.359 58.000 -0.106 0.000 1.239 77 F CB -0.219 38.675 39.000 -0.175 0.000 0.991 77 F HN -0.124 nan 8.300 nan 0.000 0.474 78 L N 0.075 121.177 121.223 -0.202 0.000 2.083 78 L HA -0.210 4.135 4.340 0.008 0.000 0.209 78 L C 2.147 178.792 176.870 -0.374 0.000 1.083 78 L CA 1.329 55.982 54.840 -0.312 0.000 0.752 78 L CB -0.923 41.103 42.059 -0.056 0.000 0.899 78 L HN 0.096 nan 8.230 nan 0.000 0.433 79 D N -0.049 120.268 120.400 -0.138 0.000 2.123 79 D HA -0.233 4.412 4.640 0.008 0.000 0.196 79 D C 1.762 177.953 176.300 -0.181 0.000 0.992 79 D CA 1.563 55.516 54.000 -0.078 0.000 0.833 79 D CB -0.182 40.622 40.800 0.006 0.000 0.954 79 D HN 0.332 nan 8.370 nan 0.000 0.455 80 D N -0.803 119.449 120.400 -0.247 0.000 2.123 80 D HA -0.145 4.500 4.640 0.008 0.000 0.200 80 D C 1.859 177.948 176.300 -0.351 0.000 0.976 80 D CA 0.412 54.258 54.000 -0.258 0.000 0.831 80 D CB -0.287 40.363 40.800 -0.250 0.000 0.974 80 D HN 0.086 nan 8.370 nan 0.000 0.469 81 F N 1.408 120.929 119.950 -0.716 0.000 2.126 81 F HA -0.109 4.423 4.527 0.008 0.000 0.299 81 F C 1.882 177.412 175.800 -0.451 0.000 1.096 81 F CA 1.346 58.939 58.000 -0.677 0.000 1.255 81 F CB -0.000 38.448 39.000 -0.920 0.000 0.997 81 F HN -0.065 nan 8.300 nan 0.000 0.479 82 E N 0.271 120.198 120.200 -0.455 0.000 2.494 82 E HA -0.070 4.285 4.350 0.008 0.000 0.193 82 E C -0.171 176.361 176.600 -0.113 0.000 1.074 82 E CA 0.611 56.768 56.400 -0.406 0.000 0.867 82 E CB -0.636 28.611 29.700 -0.755 0.000 0.924 82 E HN 0.377 nan 8.360 nan 0.000 0.502 83 D N 0.311 120.612 120.400 -0.165 0.000 2.697 83 D HA -0.175 4.469 4.640 0.008 0.000 0.235 83 D C -0.481 175.834 176.300 0.026 0.000 1.167 83 D CA 0.500 54.460 54.000 -0.066 0.000 0.656 83 D CB -2.017 38.757 40.800 -0.043 0.000 1.025 83 D HN 0.222 nan 8.370 nan 0.000 0.419 84 C N 0.952 120.267 119.300 0.026 0.000 2.652 84 C HA 0.250 4.714 4.460 0.008 0.000 0.412 84 C C -0.055 174.957 174.990 0.037 0.000 1.294 84 C CA -0.898 58.170 59.018 0.083 0.000 2.127 84 C CB 0.673 28.480 27.740 0.112 0.000 2.691 84 C HN 0.358 nan 8.230 nan 0.000 0.615 85 P HA 0.089 nan 4.420 nan 0.000 0.266 85 P C 0.774 178.109 177.300 0.057 0.000 1.381 85 P CA 0.341 63.477 63.100 0.060 0.000 0.940 85 P CB 0.234 31.952 31.700 0.029 0.000 1.435 86 S N -0.042 115.685 115.700 0.045 0.000 2.362 86 S HA 0.009 4.484 4.470 0.008 0.000 0.221 86 S C 1.798 176.424 174.600 0.043 0.000 1.032 86 S CA 0.984 59.199 58.200 0.026 0.000 0.973 86 S CB -0.308 62.899 63.200 0.011 0.000 0.849 86 S HN 0.064 nan 8.310 nan 0.000 0.465 87 M N -0.451 119.208 119.600 0.099 0.000 2.299 87 M HA 0.316 4.801 4.480 0.008 0.000 0.264 87 M C -0.081 176.279 176.300 0.100 0.000 1.095 87 M CA 1.010 56.390 55.300 0.134 0.000 1.165 87 M CB -0.744 31.980 32.600 0.207 0.000 1.349 87 M HN 0.191 nan 8.290 nan 0.000 0.446 88 Y N -0.483 119.955 120.300 0.231 0.000 2.602 88 Y HA 0.514 5.069 4.550 0.008 0.000 0.342 88 Y C -0.464 175.553 175.900 0.195 0.000 1.029 88 Y CA -1.204 57.058 58.100 0.269 0.000 1.080 88 Y CB 1.374 40.008 38.460 0.291 0.000 1.284 88 Y HN 0.029 nan 8.280 nan 0.000 0.485 89 Q N 0.865 120.882 119.800 0.362 0.000 2.337 89 Q HA 0.447 4.792 4.340 0.008 0.000 0.270 89 Q C -1.009 175.091 176.000 0.166 0.000 1.043 89 Q CA -0.890 55.031 55.803 0.195 0.000 0.794 89 Q CB 2.268 31.055 28.738 0.082 0.000 1.281 89 Q HN 0.460 nan 8.270 nan 0.000 0.446 90 R N 1.136 121.672 120.500 0.061 0.000 2.347 90 R HA 0.491 4.836 4.340 0.008 0.000 0.304 90 R C -0.910 175.343 176.300 -0.078 0.000 1.072 90 R CA 0.401 56.413 56.100 -0.146 0.000 0.980 90 R CB 0.447 30.555 30.300 -0.320 0.000 0.986 90 R HN 0.593 nan 8.270 nan 0.000 0.448 91 T N 2.967 117.511 114.554 -0.015 0.000 2.886 91 T HA 0.506 4.860 4.350 0.008 0.000 0.292 91 T C -1.016 173.787 174.700 0.172 0.000 1.012 91 T CA -0.602 61.529 62.100 0.051 0.000 0.982 91 T CB 1.804 70.652 68.868 -0.034 0.000 1.018 91 T HN 0.705 nan 8.240 nan 0.000 0.451 92 A N 3.704 126.638 122.820 0.190 0.000 2.289 92 A HA 0.796 5.121 4.320 0.008 0.000 0.298 92 A C -0.555 177.066 177.584 0.062 0.000 1.208 92 A CA -0.416 51.681 52.037 0.100 0.000 0.845 92 A CB -0.055 18.958 19.000 0.023 0.000 1.125 92 A HN 0.795 nan 8.150 nan 0.000 0.517 93 L N 1.363 122.603 121.223 0.029 0.000 2.371 93 L HA 0.461 4.806 4.340 0.008 0.000 0.262 93 L C 0.121 176.978 176.870 -0.023 0.000 1.006 93 L CA -0.707 54.160 54.840 0.044 0.000 0.818 93 L CB 2.116 44.204 42.059 0.049 0.000 1.354 93 L HN 0.839 nan 8.230 nan 0.000 0.415 94 Q N 1.257 121.051 119.800 -0.010 0.000 2.286 94 Q HA 0.449 4.793 4.340 0.008 0.000 0.257 94 Q C -1.525 174.410 176.000 -0.110 0.000 0.941 94 Q CA -0.370 55.400 55.803 -0.055 0.000 0.912 94 Q CB 1.497 30.215 28.738 -0.033 0.000 1.192 94 Q HN 0.438 nan 8.270 nan 0.000 0.410 95 V N 4.924 124.742 119.914 -0.160 0.000 2.444 95 V HA 0.181 4.306 4.120 0.008 0.000 0.294 95 V C -0.324 175.686 176.094 -0.139 0.000 1.022 95 V CA -0.745 61.408 62.300 -0.246 0.000 0.850 95 V CB 1.529 33.116 31.823 -0.394 0.000 0.992 95 V HN 0.816 nan 8.190 nan 0.000 0.426 96 Q N 3.418 123.157 119.800 -0.102 0.000 2.297 96 Q HA 0.321 4.666 4.340 0.008 0.000 0.267 96 Q C -0.800 175.191 176.000 -0.015 0.000 1.006 96 Q CA -0.260 55.512 55.803 -0.052 0.000 0.896 96 Q CB 1.355 30.078 28.738 -0.025 0.000 1.186 96 Q HN 0.609 nan 8.270 nan 0.000 0.392 97 V N 7.161 127.066 119.914 -0.015 0.000 2.455 97 V HA 0.007 4.132 4.120 0.008 0.000 0.273 97 V C 1.041 177.171 176.094 0.059 0.000 1.045 97 V CA 0.196 62.520 62.300 0.040 0.000 0.976 97 V CB 0.847 32.664 31.823 -0.009 0.000 0.993 97 V HN 0.879 nan 8.190 nan 0.000 0.475 98 L N 2.672 123.953 121.223 0.098 0.000 2.357 98 L HA 0.391 4.736 4.340 0.008 0.000 0.211 98 L C 0.925 177.855 176.870 0.100 0.000 1.075 98 L CA 0.610 55.504 54.840 0.090 0.000 0.830 98 L CB 0.322 42.442 42.059 0.102 0.000 0.996 98 L HN 0.659 nan 8.230 nan 0.000 0.467 99 E N -0.329 119.948 120.200 0.129 0.000 2.352 99 E HA 0.111 4.466 4.350 0.008 0.000 0.280 99 E C -2.351 174.363 176.600 0.191 0.000 0.930 99 E CA -0.527 55.955 56.400 0.136 0.000 0.765 99 E CB 2.490 32.256 29.700 0.109 0.000 1.219 99 E HN 0.002 nan 8.360 nan 0.000 0.434 100 W N 4.760 126.034 121.300 -0.043 0.000 2.839 100 W HA 0.379 5.041 4.660 0.003 0.000 0.334 100 W C -0.641 175.850 176.519 -0.047 0.000 1.064 100 W CA -0.440 56.855 57.345 -0.083 0.000 1.236 100 W CB 1.700 31.113 29.460 -0.079 0.000 1.405 100 W HN 0.607 nan 8.180 nan 0.000 0.478 106 P HA 0.454 nan 4.420 nan 0.000 0.239 106 P C 1.178 178.214 177.300 -0.439 0.000 1.188 106 P CA 1.973 64.651 63.100 -0.704 0.000 0.794 106 P CB 0.429 31.236 31.700 -1.487 0.000 0.937 107 G N 1.027 109.616 108.800 -0.352 0.000 2.568 107 G HA2 -0.220 3.744 3.960 0.008 0.000 0.222 107 G HA3 -0.220 3.744 3.960 0.008 0.000 0.222 107 G C 0.108 174.886 174.900 -0.202 0.000 1.321 107 G CA 0.158 45.125 45.100 -0.221 0.000 0.893 107 G HN 0.113 nan 8.290 nan 0.000 0.569 108 D N 0.348 120.664 120.400 -0.139 0.000 2.194 108 D HA 0.227 4.872 4.640 0.008 0.000 0.204 108 D C 1.700 177.935 176.300 -0.109 0.000 0.964 108 D CA 1.990 55.928 54.000 -0.103 0.000 0.846 108 D CB 0.076 40.832 40.800 -0.073 0.000 0.962 108 D HN 0.999 nan 8.370 nan 0.000 0.490 109 S N -1.292 114.328 115.700 -0.133 0.000 2.607 109 S HA 0.633 5.108 4.470 0.008 0.000 0.273 109 S C -1.051 173.453 174.600 -0.160 0.000 1.148 109 S CA -0.915 57.209 58.200 -0.126 0.000 0.833 109 S CB 2.685 65.829 63.200 -0.093 0.000 1.130 109 S HN -0.095 nan 8.310 nan 0.000 0.470 110 V N 0.700 120.526 119.914 -0.147 0.000 2.888 110 V HA 0.649 4.774 4.120 0.008 0.000 0.309 110 V C -1.369 174.663 176.094 -0.105 0.000 1.114 110 V CA -0.468 61.740 62.300 -0.153 0.000 0.940 110 V CB 2.096 33.779 31.823 -0.233 0.000 1.021 110 V HN 1.107 nan 8.190 nan 0.000 0.426 111 Q N 3.847 123.602 119.800 -0.076 0.000 2.286 111 Q HA 0.590 4.934 4.340 0.008 0.000 0.257 111 Q C -1.055 174.898 176.000 -0.078 0.000 0.941 111 Q CA 0.167 55.920 55.803 -0.082 0.000 0.912 111 Q CB 0.975 29.657 28.738 -0.094 0.000 1.192 111 Q HN 0.911 nan 8.270 nan 0.000 0.410 112 C N 4.041 123.288 119.300 -0.089 0.000 2.698 112 C HA 0.523 4.987 4.460 0.008 0.000 0.309 112 C C -0.972 173.976 174.990 -0.070 0.000 1.186 112 C CA -1.108 57.891 59.018 -0.032 0.000 1.474 112 C CB 0.774 28.585 27.740 0.118 0.000 2.020 112 C HN 0.789 nan 8.230 nan 0.000 0.474 113 F N 1.958 121.948 119.950 0.068 0.000 2.518 113 F HA 0.488 5.020 4.527 0.008 0.000 0.359 113 F C 0.530 176.304 175.800 -0.043 0.000 1.118 113 F CA 0.109 58.087 58.000 -0.035 0.000 1.287 113 F CB 0.448 39.385 39.000 -0.105 0.000 1.132 113 F HN 0.182 nan 8.300 nan 0.000 0.587 114 V N 3.316 123.289 119.914 0.098 0.000 2.841 114 V HA 0.250 4.375 4.120 0.008 0.000 0.310 114 V C -1.159 174.876 176.094 -0.099 0.000 1.090 114 V CA -1.224 61.132 62.300 0.093 0.000 0.930 114 V CB 1.886 33.846 31.823 0.229 0.000 1.014 114 V HN 0.402 nan 8.190 nan 0.000 0.425 115 Y N 2.974 123.396 120.300 0.203 0.000 2.585 115 Y HA 0.436 4.991 4.550 0.007 0.000 0.354 115 Y C 1.221 177.357 175.900 0.393 0.000 1.024 115 Y CA -0.242 57.945 58.100 0.144 0.000 1.321 115 Y CB 0.583 38.898 38.460 -0.242 0.000 1.151 115 Y HN 0.783 nan 8.280 nan 0.000 0.525 116 T N -1.116 113.700 114.554 0.436 0.000 2.923 116 T HA 0.672 5.027 4.350 0.008 0.000 0.281 116 T C -0.191 174.808 174.700 0.498 0.000 0.995 116 T CA -0.884 61.462 62.100 0.410 0.000 0.985 116 T CB 2.085 71.096 68.868 0.238 0.000 1.114 116 T HN 0.412 nan 8.240 nan 0.000 0.548 117 T N -0.890 113.918 114.554 0.424 0.000 2.971 117 T HA 0.612 4.967 4.350 0.008 0.000 0.304 117 T C 0.288 175.222 174.700 0.391 0.000 1.038 117 T CA -0.175 62.132 62.100 0.346 0.000 1.007 117 T CB 1.107 70.140 68.868 0.276 0.000 1.055 117 T HN 0.951 nan 8.240 nan 0.000 0.451 118 A N 2.665 125.632 122.820 0.244 0.000 2.390 118 A HA 0.318 4.643 4.320 0.008 0.000 0.232 118 A C 1.416 178.896 177.584 -0.173 0.000 1.233 118 A CA 0.605 52.737 52.037 0.158 0.000 0.907 118 A CB -0.073 18.985 19.000 0.096 0.000 0.967 118 A HN 0.903 nan 8.150 nan 0.000 0.512 119 T N -2.015 112.448 114.554 -0.152 0.000 3.266 119 T HA 0.364 4.719 4.350 0.008 0.000 0.278 119 T C 0.220 174.647 174.700 -0.456 0.000 1.010 119 T CA -0.619 61.291 62.100 -0.317 0.000 0.909 119 T CB -1.243 67.517 68.868 -0.181 0.000 1.122 119 T HN 0.393 nan 8.240 nan 0.000 0.536 120 Y N 0.982 121.056 120.300 -0.378 0.000 2.511 120 Y HA 0.609 5.164 4.550 0.008 0.000 0.347 120 Y C 0.660 176.029 175.900 -0.886 0.000 1.257 120 Y CA -1.827 55.851 58.100 -0.704 0.000 1.469 120 Y CB 0.015 38.290 38.460 -0.308 0.000 1.353 120 Y HN 0.231 nan 8.280 nan 0.000 0.617 121 A N 3.965 125.899 122.820 -1.476 0.000 2.477 121 A HA 0.238 4.563 4.320 0.008 0.000 0.246 121 A C -1.350 175.894 177.584 -0.566 0.000 1.078 121 A CA -1.315 50.053 52.037 -1.115 0.000 0.770 121 A CB -0.271 17.848 19.000 -1.468 0.000 1.011 121 A HN 0.763 nan 8.150 nan 0.000 0.494 122 P HA -0.223 nan 4.420 nan 0.000 0.216 122 P C 1.044 178.359 177.300 0.026 0.000 1.150 122 P CA 1.563 64.628 63.100 -0.059 0.000 0.837 122 P CB 0.082 31.740 31.700 -0.070 0.000 0.786 123 E N -0.931 119.300 120.200 0.052 0.000 2.409 123 E HA -0.170 4.185 4.350 0.008 0.000 0.198 123 E C 1.371 178.187 176.600 0.361 0.000 1.024 123 E CA 0.734 57.300 56.400 0.276 0.000 0.861 123 E CB -1.061 28.808 29.700 0.282 0.000 0.788 123 E HN 0.271 nan 8.360 nan 0.000 0.521 124 W N 1.384 122.721 121.300 0.062 0.000 2.525 124 W HA 0.099 4.763 4.660 0.008 0.000 0.259 124 W C 2.040 178.542 176.519 -0.028 0.000 1.253 124 W CA 0.102 57.464 57.345 0.029 0.000 1.262 124 W CB -0.801 28.643 29.460 -0.027 0.000 1.122 124 W HN 0.084 nan 8.180 nan 0.000 0.607 125 L N -1.055 120.176 121.223 0.013 0.000 2.265 125 L HA -0.169 4.176 4.340 0.008 0.000 0.215 125 L C 1.521 178.224 176.870 -0.278 0.000 1.117 125 L CA 0.911 55.639 54.840 -0.188 0.000 0.782 125 L CB -0.747 41.042 42.059 -0.450 0.000 0.914 125 L HN -0.168 nan 8.230 nan 0.000 0.441 126 F N -0.583 119.473 119.950 0.176 0.000 2.732 126 F HA 0.212 4.744 4.527 0.008 0.000 0.303 126 F C 0.910 176.736 175.800 0.043 0.000 1.110 126 F CA -0.353 57.688 58.000 0.068 0.000 1.355 126 F CB -0.505 38.536 39.000 0.068 0.000 1.081 126 F HN -0.111 nan 8.300 nan 0.000 0.565 127 L N 0.669 122.018 121.223 0.211 0.000 2.439 127 L HA 0.362 4.706 4.340 0.008 0.000 0.259 127 L C -1.975 174.946 176.870 0.085 0.000 1.129 127 L CA -2.060 52.880 54.840 0.166 0.000 0.803 127 L CB 0.322 42.488 42.059 0.179 0.000 1.161 127 L HN -0.222 nan 8.230 nan 0.000 0.462 128 P HA -0.000 nan 4.420 nan 0.000 0.268 128 P C -1.409 175.975 177.300 0.141 0.000 1.205 128 P CA 0.129 63.212 63.100 -0.028 0.000 0.771 128 P CB 0.186 31.842 31.700 -0.073 0.000 0.858 129 Y N 2.181 122.471 120.300 -0.016 0.000 2.353 129 Y HA 0.271 4.825 4.550 0.008 0.000 0.340 129 Y C 1.155 177.084 175.900 0.048 0.000 0.972 129 Y CA -0.437 57.717 58.100 0.090 0.000 1.157 129 Y CB 0.007 38.564 38.460 0.161 0.000 1.157 129 Y HN 0.377 nan 8.280 nan 0.000 0.495 130 H N 2.296 121.555 119.070 0.316 0.000 2.481 130 H HA 0.185 4.745 4.556 0.007 0.000 0.339 130 H C 0.376 175.809 175.328 0.175 0.000 1.131 130 H CA -0.110 56.056 56.048 0.197 0.000 1.301 130 H CB 1.630 31.510 29.762 0.196 0.000 1.476 130 H HN 0.739 nan 8.280 nan 0.000 0.529 131 E N 1.078 121.387 120.200 0.181 0.000 2.170 131 E HA 0.045 4.400 4.350 0.008 0.000 0.191 131 E C -0.170 176.564 176.600 0.223 0.000 0.981 131 E CA 0.492 56.986 56.400 0.156 0.000 0.830 131 E CB 0.495 30.218 29.700 0.038 0.000 0.775 131 E HN 0.348 nan 8.360 nan 0.000 0.470 132 S N -0.986 114.865 115.700 0.251 0.000 2.579 132 S HA 0.350 4.825 4.470 0.008 0.000 0.272 132 S C -1.675 173.080 174.600 0.257 0.000 1.141 132 S CA -0.822 57.523 58.200 0.243 0.000 0.843 132 S CB 1.419 64.723 63.200 0.173 0.000 1.122 132 S HN 0.182 nan 8.310 nan 0.000 0.468 133 Y N 1.885 122.246 120.300 0.102 0.000 2.341 133 Y HA 0.638 5.192 4.550 0.007 0.000 0.337 133 Y C -1.149 174.777 175.900 0.044 0.000 1.014 133 Y CA -0.576 57.543 58.100 0.031 0.000 1.111 133 Y CB 1.178 39.663 38.460 0.042 0.000 1.194 133 Y HN 0.669 nan 8.280 nan 0.000 0.462 134 D N 3.248 123.230 120.400 -0.697 0.000 2.736 134 D HA 0.133 4.778 4.640 0.008 0.000 0.243 134 D C 0.367 176.225 176.300 -0.737 0.000 1.304 134 D CA -0.159 53.459 54.000 -0.638 0.000 0.934 134 D CB 2.206 42.867 40.800 -0.231 0.000 1.382 134 D HN 0.561 nan 8.370 nan 0.000 0.571 135 S N 2.709 117.934 115.700 -0.793 0.000 2.402 135 S HA -0.168 4.307 4.470 0.008 0.000 0.233 135 S C 1.078 175.642 174.600 -0.061 0.000 1.030 135 S CA 1.237 59.299 58.200 -0.230 0.000 1.003 135 S CB 0.024 63.242 63.200 0.030 0.000 0.813 135 S HN 0.499 nan 8.310 nan 0.000 0.477 136 E N 1.044 121.164 120.200 -0.133 0.000 2.437 136 E HA 0.212 4.567 4.350 0.008 0.000 0.189 136 E C 0.874 177.342 176.600 -0.220 0.000 1.054 136 E CA 0.040 56.365 56.400 -0.124 0.000 0.874 136 E CB -0.140 29.509 29.700 -0.085 0.000 1.011 136 E HN 0.537 nan 8.360 nan 0.000 0.474 137 G N 2.507 111.093 108.800 -0.357 0.000 2.667 137 G HA2 0.088 4.052 3.960 0.008 0.000 0.250 137 G HA3 0.088 4.052 3.960 0.008 0.000 0.250 137 G C -1.399 173.127 174.900 -0.624 0.000 1.212 137 G CA -0.804 44.023 45.100 -0.456 0.000 0.874 137 G HN -0.045 nan 8.290 nan 0.000 0.561 138 P HA -0.079 nan 4.420 nan 0.000 0.230 138 P C 1.058 178.271 177.300 -0.144 0.000 1.158 138 P CA 1.124 64.109 63.100 -0.192 0.000 0.769 138 P CB -0.133 31.528 31.700 -0.065 0.000 0.807 139 H N -0.913 118.205 119.070 0.080 0.000 2.489 139 H HA 0.070 4.631 4.556 0.007 0.000 0.295 139 H C 1.579 176.949 175.328 0.070 0.000 1.082 139 H CA 0.834 56.944 56.048 0.104 0.000 1.295 139 H CB -1.526 28.342 29.762 0.178 0.000 1.380 139 H HN 0.198 nan 8.280 nan 0.000 0.548 140 G N 0.030 108.788 108.800 -0.070 0.000 2.155 140 G HA2 -0.294 3.670 3.960 0.008 0.000 0.257 140 G HA3 -0.294 3.670 3.960 0.008 0.000 0.257 140 G C -0.003 175.001 174.900 0.173 0.000 0.983 140 G CA 0.417 45.541 45.100 0.039 0.000 0.676 140 G HN 0.493 nan 8.290 nan 0.000 0.528 141 L N 0.993 122.468 121.223 0.420 0.000 2.360 141 L HA 0.415 4.760 4.340 0.008 0.000 0.265 141 L C 1.015 178.059 176.870 0.290 0.000 1.066 141 L CA -0.730 54.285 54.840 0.293 0.000 0.929 141 L CB 0.904 43.092 42.059 0.215 0.000 1.306 141 L HN 0.218 nan 8.230 nan 0.000 0.434 142 R N 1.737 122.355 120.500 0.196 0.000 2.390 142 R HA 0.124 4.469 4.340 0.008 0.000 0.291 142 R C -0.579 175.850 176.300 0.215 0.000 1.070 142 R CA -0.562 55.653 56.100 0.192 0.000 1.014 142 R CB 0.781 31.151 30.300 0.116 0.000 1.007 142 R HN 0.359 nan 8.270 nan 0.000 0.466 143 Y N 4.355 124.746 120.300 0.152 0.000 2.712 143 Y HA -0.053 4.502 4.550 0.008 0.000 0.333 143 Y C -0.662 175.309 175.900 0.119 0.000 1.225 143 Y CA 0.454 58.640 58.100 0.144 0.000 1.499 143 Y CB 0.357 38.912 38.460 0.159 0.000 1.288 143 Y HN 0.739 nan 8.280 nan 0.000 0.575 144 N N 6.459 124.783 118.700 -0.626 0.000 2.238 144 N HA 0.580 5.325 4.740 0.008 0.000 0.302 144 N C -3.376 171.655 175.510 -0.798 0.000 1.072 144 N CA -2.202 50.545 53.050 -0.505 0.000 0.792 144 N CB 2.301 40.707 38.487 -0.135 0.000 1.425 144 N HN 0.222 nan 8.380 nan 0.000 0.478 145 P HA 0.149 nan 4.420 nan 0.000 0.274 145 P C 0.028 177.148 177.300 -0.301 0.000 1.237 145 P CA -0.361 62.550 63.100 -0.315 0.000 0.793 145 P CB 1.369 33.041 31.700 -0.046 0.000 0.977 146 R N 0.647 120.920 120.500 -0.379 0.000 2.127 146 R HA -0.118 4.226 4.340 0.008 0.000 0.238 146 R C 1.567 177.710 176.300 -0.262 0.000 1.134 146 R CA 1.268 56.987 56.100 -0.635 0.000 0.975 146 R CB -0.127 29.940 30.300 -0.390 0.000 0.865 146 R HN 0.537 nan 8.270 nan 0.000 0.447 147 E N 0.548 120.694 120.200 -0.089 0.000 2.502 147 E HA 0.017 4.372 4.350 0.008 0.000 0.194 147 E C -0.327 176.307 176.600 0.057 0.000 1.062 147 E CA 0.098 56.499 56.400 0.002 0.000 0.867 147 E CB -0.120 29.578 29.700 -0.003 0.000 0.888 147 E HN 0.221 nan 8.360 nan 0.000 0.510 148 N N 1.387 120.144 118.700 0.094 0.000 2.492 148 N HA 0.142 4.886 4.740 0.008 0.000 0.262 148 N C 0.434 176.013 175.510 0.115 0.000 1.202 148 N CA 0.334 53.443 53.050 0.099 0.000 0.926 148 N CB 0.552 39.087 38.487 0.080 0.000 1.078 148 N HN 0.137 nan 8.380 nan 0.000 0.454 149 R N 0.000 120.531 120.500 0.052 0.000 2.786 149 R HA 0.000 4.345 4.340 0.008 0.000 0.208 149 R CA 0.000 56.117 56.100 0.029 0.000 0.921 149 R CB 0.000 30.318 30.300 0.030 0.000 0.687 149 R HN 0.000 nan 8.270 nan 0.000 0.535