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 1ca0_1_G DATA FIRST_RESID 16 DATA SEQUENCE IVNGEEAVPG SWPWQVSLQD KTGFHFcGGS LINENWVVTA AHcGVTTSDV DATA SEQUENCE VVAGEFDQGS SSEKIQKLKI AKVFKNSKYN SLTINNDITL LKLSTAASFS DATA SEQUENCE QTVSAVCLPS ASDDFAAGTT CVTTGWGLTR Y 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.119 176.117 0.004 0.000 1.063 16 I CA 0.000 61.291 61.300 -0.015 0.000 1.566 16 I CB 0.000 37.968 38.000 -0.053 0.000 1.214 17 V N 5.807 125.732 119.914 0.018 0.000 2.427 17 V HA 0.207 4.327 4.120 -0.000 0.000 0.268 17 V C 0.722 176.826 176.094 0.016 0.000 1.046 17 V CA 0.209 62.526 62.300 0.029 0.000 0.970 17 V CB 0.670 32.520 31.823 0.046 0.000 1.001 17 V HN 0.937 nan 8.190 nan 0.000 0.476 18 N N 3.662 122.372 118.700 0.015 0.000 2.780 18 N HA -0.132 4.608 4.740 -0.000 0.000 0.247 18 N C -0.180 175.332 175.510 0.004 0.000 1.076 18 N CA 1.007 54.064 53.050 0.011 0.000 0.688 18 N CB -0.892 37.603 38.487 0.014 0.000 0.957 18 N HN 1.006 nan 8.380 nan 0.000 0.551 19 G N -0.295 108.504 108.800 -0.002 0.000 2.537 19 G HA2 0.596 4.556 3.960 -0.000 0.000 0.308 19 G HA3 0.596 4.556 3.960 -0.000 0.000 0.308 19 G C -0.651 174.249 174.900 -0.000 0.000 1.237 19 G CA -0.566 44.529 45.100 -0.008 0.000 0.968 19 G HN 0.376 nan 8.290 nan 0.000 0.481 20 E N 0.111 120.318 120.200 0.011 0.000 2.250 20 E HA 0.265 4.615 4.350 -0.000 0.000 0.269 20 E C -0.658 175.964 176.600 0.036 0.000 1.018 20 E CA -0.621 55.796 56.400 0.027 0.000 0.873 20 E CB 1.901 31.626 29.700 0.042 0.000 1.134 20 E HN 0.479 nan 8.360 nan 0.000 0.403 21 E N 0.623 120.855 120.200 0.054 0.000 2.344 21 E HA 0.296 4.646 4.350 -0.000 0.000 0.270 21 E C -0.567 176.137 176.600 0.174 0.000 1.021 21 E CA -0.257 56.197 56.400 0.090 0.000 0.887 21 E CB 0.847 30.614 29.700 0.111 0.000 0.997 21 E HN 0.569 nan 8.360 nan 0.000 0.429 22 A N 3.573 126.549 122.820 0.258 0.000 2.280 22 A HA 0.290 4.610 4.320 -0.000 0.000 0.268 22 A C -0.275 177.464 177.584 0.258 0.000 1.111 22 A CA -0.594 51.633 52.037 0.317 0.000 0.814 22 A CB 0.741 20.000 19.000 0.431 0.000 1.093 22 A HN 0.482 nan 8.150 nan 0.000 0.498 23 V N 1.790 121.695 119.914 -0.015 0.000 2.530 23 V HA 0.205 4.325 4.120 -0.000 0.000 0.282 23 V C -2.131 173.634 176.094 -0.548 0.000 1.048 23 V CA -1.092 61.044 62.300 -0.273 0.000 0.997 23 V CB 0.914 32.577 31.823 -0.267 0.000 0.987 23 V HN 0.694 nan 8.190 nan 0.000 0.477 24 P HA 0.126 nan 4.420 nan 0.000 0.254 24 P C 0.906 177.919 177.300 -0.477 0.000 1.186 24 P CA 1.517 63.946 63.100 -1.117 0.000 0.868 24 P CB -0.053 31.096 31.700 -0.919 0.000 0.856 25 G N 2.877 111.492 108.800 -0.307 0.000 2.176 25 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.232 25 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.232 25 G C 1.206 175.901 174.900 -0.342 0.000 0.986 25 G CA 0.344 45.301 45.100 -0.237 0.000 0.643 25 G HN 0.501 nan 8.290 nan 0.000 0.522 26 S N -1.480 113.950 115.700 -0.449 0.000 2.507 26 S HA 0.055 4.525 4.470 -0.000 0.000 0.235 26 S C 0.672 174.606 174.600 -1.110 0.000 0.988 26 S CA 1.023 58.782 58.200 -0.734 0.000 0.944 26 S CB -0.331 62.391 63.200 -0.797 0.000 0.762 26 S HN 0.688 nan 8.310 nan 0.000 0.526 27 W N 2.076 123.084 121.300 -0.486 0.000 2.319 27 W HA 0.418 5.078 4.660 -0.000 0.000 0.288 27 W C -2.065 173.920 176.519 -0.890 0.000 0.959 27 W CA -2.122 54.693 57.345 -0.884 0.000 1.784 27 W CB 1.073 30.158 29.460 -0.625 0.000 1.848 27 W HN 0.024 nan 8.180 nan 0.000 0.408 28 P HA -0.216 nan 4.420 nan 0.000 0.219 28 P C 1.001 178.170 177.300 -0.220 0.000 1.146 28 P CA 1.888 64.753 63.100 -0.391 0.000 0.808 28 P CB 0.089 31.593 31.700 -0.327 0.000 0.779 29 W N 0.215 121.533 121.300 0.030 0.000 2.584 29 W HA 0.220 4.880 4.660 -0.000 0.000 0.264 29 W C 0.898 177.466 176.519 0.082 0.000 1.264 29 W CA -0.355 57.012 57.345 0.037 0.000 1.306 29 W CB -1.777 27.717 29.460 0.058 0.000 1.110 29 W HN -0.128 nan 8.180 nan 0.000 0.606 30 Q N 2.913 122.753 119.800 0.067 0.000 2.239 30 Q HA 0.229 4.569 4.340 -0.000 0.000 0.286 30 Q C -0.173 175.969 176.000 0.237 0.000 1.102 30 Q CA 0.111 55.995 55.803 0.136 0.000 0.936 30 Q CB 0.587 29.284 28.738 -0.069 0.000 1.127 30 Q HN 0.277 nan 8.270 nan 0.000 0.380 31 V N 0.980 121.061 119.914 0.278 0.000 3.103 31 V HA 0.858 4.978 4.120 -0.000 0.000 0.318 31 V C -0.469 175.823 176.094 0.329 0.000 1.114 31 V CA -0.797 61.664 62.300 0.269 0.000 1.020 31 V CB 2.042 33.962 31.823 0.161 0.000 1.085 31 V HN 0.667 nan 8.190 nan 0.000 0.446 32 S N 1.537 117.321 115.700 0.141 0.000 2.482 32 S HA 0.756 5.226 4.470 -0.000 0.000 0.303 32 S C -0.865 173.646 174.600 -0.148 0.000 1.091 32 S CA -0.745 57.462 58.200 0.011 0.000 1.057 32 S CB 0.773 63.757 63.200 -0.360 0.000 1.031 32 S HN 0.761 nan 8.310 nan 0.000 0.485 33 L N 5.315 126.316 121.223 -0.370 0.000 2.287 33 L HA 0.559 4.899 4.340 -0.000 0.000 0.287 33 L C -0.093 176.345 176.870 -0.721 0.000 1.022 33 L CA -0.636 53.876 54.840 -0.547 0.000 0.814 33 L CB 1.417 42.991 42.059 -0.808 0.000 1.217 33 L HN 0.706 nan 8.230 nan 0.000 0.420 34 Q N 1.130 120.753 119.800 -0.296 0.000 2.375 34 Q HA 0.426 4.766 4.340 -0.000 0.000 0.271 34 Q C -1.320 174.825 176.000 0.242 0.000 1.074 34 Q CA -1.104 54.655 55.803 -0.073 0.000 0.808 34 Q CB 2.575 31.282 28.738 -0.052 0.000 1.327 34 Q HN 0.595 nan 8.270 nan 0.000 0.441 35 D N 1.533 122.187 120.400 0.423 0.000 2.384 35 D HA -0.059 4.581 4.640 -0.000 0.000 0.244 35 D C 0.836 177.243 176.300 0.179 0.000 1.251 35 D CA -0.249 53.936 54.000 0.307 0.000 0.961 35 D CB 0.763 41.698 40.800 0.224 0.000 1.116 35 D HN 0.818 nan 8.370 nan 0.000 0.484 36 K N -1.346 119.119 120.400 0.110 0.000 2.218 36 K HA -0.189 4.131 4.320 -0.000 0.000 0.205 36 K C 1.239 177.881 176.600 0.070 0.000 1.046 36 K CA 1.745 58.073 56.287 0.069 0.000 0.933 36 K CB -0.816 31.706 32.500 0.038 0.000 0.728 36 K HN 0.515 nan 8.250 nan 0.000 0.454 37 T N -3.000 111.611 114.554 0.095 0.000 3.219 37 T HA 0.289 4.639 4.350 -0.000 0.000 0.249 37 T C 1.266 176.039 174.700 0.122 0.000 1.099 37 T CA -0.031 62.120 62.100 0.085 0.000 0.988 37 T CB 0.108 69.012 68.868 0.060 0.000 0.999 37 T HN 0.503 nan 8.240 nan 0.000 0.550 38 G N 1.691 110.571 108.800 0.132 0.000 2.155 38 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.257 38 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.257 38 G C -0.158 174.844 174.900 0.170 0.000 0.983 38 G CA 0.214 45.383 45.100 0.115 0.000 0.676 38 G HN 0.872 nan 8.290 nan 0.000 0.528 39 F N 1.680 121.674 119.950 0.073 0.000 2.411 39 F HA 0.686 5.213 4.527 -0.000 0.000 0.350 39 F C 0.480 176.385 175.800 0.174 0.000 1.114 39 F CA -1.600 56.460 58.000 0.099 0.000 1.135 39 F CB 0.555 39.608 39.000 0.088 0.000 1.120 39 F HN 0.306 nan 8.300 nan 0.000 0.495 40 H N 6.498 125.261 119.070 -0.511 0.000 2.975 40 H HA 0.152 4.708 4.556 -0.000 0.000 0.303 40 H C 0.030 174.828 175.328 -0.883 0.000 1.023 40 H CA 0.562 56.248 56.048 -0.604 0.000 1.473 40 H CB 0.357 29.856 29.762 -0.438 0.000 1.498 40 H HN 0.690 nan 8.280 nan 0.000 0.549 41 F N 1.300 120.612 119.950 -1.064 0.000 2.789 41 F HA 0.427 4.954 4.527 -0.000 0.000 0.320 41 F C -0.244 175.221 175.800 -0.559 0.000 1.079 41 F CA -0.701 56.838 58.000 -0.768 0.000 1.205 41 F CB -0.057 38.653 39.000 -0.483 0.000 1.046 41 F HN 0.430 nan 8.300 nan 0.000 0.586 42 c N 0.113 117.992 118.600 -1.203 0.000 3.320 42 c HA 0.814 5.384 4.570 -0.000 0.000 0.335 42 c C 0.498 174.244 174.090 -0.573 0.000 1.430 42 c CA -0.486 55.437 56.329 -0.677 0.000 1.271 42 c CB 1.255 43.482 42.510 -0.471 0.000 1.609 42 c HN 0.655 nan 8.230 nan 0.000 0.457 43 G N -0.623 108.077 108.800 -0.166 0.000 2.735 43 G HA2 0.859 4.819 3.960 -0.000 0.000 0.301 43 G HA3 0.859 4.819 3.960 -0.000 0.000 0.301 43 G C -0.615 174.279 174.900 -0.009 0.000 1.279 43 G CA 0.052 45.182 45.100 0.050 0.000 1.019 43 G HN 1.471 nan 8.290 nan 0.000 0.497 44 G N -1.558 107.286 108.800 0.073 0.000 2.523 44 G HA2 0.543 4.502 3.960 -0.000 0.000 0.291 44 G HA3 0.543 4.502 3.960 -0.000 0.000 0.291 44 G C -1.332 173.654 174.900 0.144 0.000 1.450 44 G CA -0.302 44.838 45.100 0.067 0.000 0.790 44 G HN 0.906 nan 8.290 nan 0.000 0.496 45 S N -0.488 115.299 115.700 0.146 0.000 2.521 45 S HA 0.607 5.077 4.470 -0.000 0.000 0.295 45 S C -0.307 174.420 174.600 0.210 0.000 1.098 45 S CA -0.560 57.773 58.200 0.222 0.000 0.999 45 S CB 1.620 64.903 63.200 0.139 0.000 1.034 45 S HN 0.565 nan 8.310 nan 0.000 0.483 46 L N 3.319 124.717 121.223 0.292 0.000 2.331 46 L HA 0.395 4.735 4.340 -0.000 0.000 0.278 46 L C 1.138 178.162 176.870 0.256 0.000 1.106 46 L CA -0.137 54.884 54.840 0.301 0.000 0.824 46 L CB 0.501 42.784 42.059 0.373 0.000 1.142 46 L HN 0.792 nan 8.230 nan 0.000 0.443 47 I N -0.570 120.142 120.570 0.237 0.000 4.187 47 I HA 0.310 4.480 4.170 -0.000 0.000 0.326 47 I C 0.041 176.285 176.117 0.212 0.000 1.302 47 I CA -0.183 61.209 61.300 0.155 0.000 1.196 47 I CB 0.307 38.352 38.000 0.074 0.000 1.095 47 I HN 0.733 nan 8.210 nan 0.000 0.411 48 N N -0.622 118.259 118.700 0.302 0.000 0.000 48 N HA 0.128 4.868 4.740 -0.000 0.000 0.000 48 N C -0.274 175.331 175.510 0.158 0.000 0.000 48 N CA -0.732 52.459 53.050 0.235 0.000 0.000 48 N CB 0.548 39.131 38.487 0.160 0.000 0.000 48 N HN -0.053 nan 8.380 nan 0.000 0.000 49 E N -0.884 119.190 120.200 -0.211 0.000 2.265 49 E HA -0.119 4.231 4.350 -0.000 0.000 0.196 49 E C 0.212 176.768 176.600 -0.073 0.000 0.996 49 E CA 1.302 57.496 56.400 -0.344 0.000 0.832 49 E CB -0.214 29.159 29.700 -0.544 0.000 0.756 49 E HN 0.611 nan 8.360 nan 0.000 0.491 50 N N -1.219 117.479 118.700 -0.004 0.000 2.177 50 N HA -0.012 4.728 4.740 -0.000 0.000 0.218 50 N C -0.701 174.647 175.510 -0.269 0.000 1.182 50 N CA -0.147 52.831 53.050 -0.121 0.000 0.882 50 N CB 0.200 38.576 38.487 -0.185 0.000 1.052 50 N HN -0.004 nan 8.380 nan 0.000 0.519 51 W N 0.749 122.080 121.300 0.053 0.000 2.785 51 W HA 0.619 5.279 4.660 -0.000 0.000 0.333 51 W C -0.802 175.768 176.519 0.085 0.000 1.062 51 W CA -0.701 56.681 57.345 0.062 0.000 1.233 51 W CB 1.961 31.439 29.460 0.030 0.000 1.413 51 W HN -0.346 nan 8.180 nan 0.000 0.489 52 V N 3.766 123.875 119.914 0.325 0.000 2.588 52 V HA 0.489 4.609 4.120 -0.000 0.000 0.304 52 V C -0.901 175.318 176.094 0.210 0.000 1.042 52 V CA -1.174 61.261 62.300 0.225 0.000 0.877 52 V CB 1.823 33.735 31.823 0.147 0.000 0.996 52 V HN 0.315 nan 8.190 nan 0.000 0.425 53 V N 4.748 124.748 119.914 0.144 0.000 2.398 53 V HA 0.822 4.941 4.120 -0.000 0.000 0.286 53 V C -0.014 176.109 176.094 0.050 0.000 1.026 53 V CA 0.606 62.961 62.300 0.091 0.000 0.868 53 V CB 1.694 33.542 31.823 0.042 0.000 0.982 53 V HN 1.096 nan 8.190 nan 0.000 0.443 54 T N 4.666 119.233 114.554 0.023 0.000 2.618 54 T HA 0.794 5.144 4.350 -0.000 0.000 0.286 54 T C -0.432 174.226 174.700 -0.069 0.000 1.027 54 T CA 0.073 62.156 62.100 -0.028 0.000 1.063 54 T CB 1.650 70.490 68.868 -0.047 0.000 1.440 54 T HN 1.252 nan 8.240 nan 0.000 0.505 55 A N 0.311 123.045 122.820 -0.144 0.000 2.304 55 A HA 0.740 5.060 4.320 -0.000 0.000 0.301 55 A C 1.410 178.813 177.584 -0.301 0.000 1.132 55 A CA 0.192 52.098 52.037 -0.219 0.000 0.819 55 A CB 0.368 19.165 19.000 -0.339 0.000 1.094 55 A HN 1.146 nan 8.150 nan 0.000 0.492 56 A N 0.874 123.484 122.820 -0.350 0.000 1.930 56 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 56 A C 1.736 179.028 177.584 -0.487 0.000 1.175 56 A CA 1.653 53.395 52.037 -0.492 0.000 0.627 56 A CB -0.959 17.511 19.000 -0.884 0.000 0.815 56 A HN 1.073 nan 8.150 nan 0.000 0.443 57 H N -1.942 116.897 119.070 -0.386 0.000 2.559 57 H HA -0.022 4.534 4.556 -0.000 0.000 0.273 57 H C 1.534 176.861 175.328 -0.002 0.000 1.000 57 H CA 1.159 57.139 56.048 -0.114 0.000 1.195 57 H CB -0.725 29.062 29.762 0.041 0.000 1.368 57 H HN 0.399 nan 8.280 nan 0.000 0.592 58 c N 1.138 119.514 118.600 -0.373 0.000 2.472 58 c HA 0.155 4.725 4.570 -0.000 0.000 0.278 58 c C 1.884 176.022 174.090 0.080 0.000 1.447 58 c CA 0.786 57.062 56.329 -0.089 0.000 1.773 58 c CB -1.227 41.221 42.510 -0.104 0.000 1.793 58 c HN 0.905 nan 8.230 nan 0.000 0.544 59 G N 1.439 110.240 108.800 0.001 0.000 2.366 59 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.299 59 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.299 59 G C -0.005 174.908 174.900 0.023 0.000 1.020 59 G CA 0.331 45.431 45.100 -0.001 0.000 1.026 59 G HN 0.427 nan 8.290 nan 0.000 0.512 60 V N 0.327 120.295 119.914 0.092 0.000 2.715 60 V HA 0.559 4.679 4.120 -0.000 0.000 0.299 60 V C 0.979 177.107 176.094 0.056 0.000 1.054 60 V CA 0.646 63.038 62.300 0.153 0.000 1.077 60 V CB 1.372 33.271 31.823 0.127 0.000 0.972 60 V HN 0.507 nan 8.190 nan 0.000 0.484 61 T N 1.751 116.337 114.554 0.054 0.000 2.901 61 T HA 0.277 4.626 4.350 -0.000 0.000 0.293 61 T C 1.103 175.808 174.700 0.008 0.000 1.084 61 T CA 0.128 62.232 62.100 0.006 0.000 1.008 61 T CB 1.691 70.551 68.868 -0.014 0.000 1.170 61 T HN 0.842 nan 8.240 nan 0.000 0.509 62 T N -1.119 113.423 114.554 -0.020 0.000 3.051 62 T HA -0.060 4.290 4.350 -0.000 0.000 0.269 62 T C 1.703 176.399 174.700 -0.007 0.000 1.127 62 T CA 0.951 63.036 62.100 -0.024 0.000 1.107 62 T CB -0.330 68.511 68.868 -0.045 0.000 0.898 62 T HN 0.368 nan 8.240 nan 0.000 0.517 63 S N 1.204 116.904 115.700 0.002 0.000 2.496 63 S HA 0.077 4.547 4.470 -0.000 0.000 0.224 63 S C 0.553 175.174 174.600 0.036 0.000 0.996 63 S CA 0.055 58.260 58.200 0.010 0.000 0.927 63 S CB -0.098 63.102 63.200 0.000 0.000 0.774 63 S HN 0.609 nan 8.310 nan 0.000 0.524 64 D N 0.772 121.209 120.400 0.062 0.000 2.432 64 D HA 0.504 5.144 4.640 -0.000 0.000 0.258 64 D C -0.226 176.115 176.300 0.068 0.000 1.146 64 D CA -0.229 53.842 54.000 0.117 0.000 1.015 64 D CB 1.229 42.175 40.800 0.244 0.000 1.107 64 D HN -0.104 nan 8.370 nan 0.000 0.529 65 V N 0.397 120.346 119.914 0.059 0.000 2.823 65 V HA 0.338 4.458 4.120 -0.000 0.000 0.312 65 V C -0.124 175.956 176.094 -0.024 0.000 1.072 65 V CA -0.897 61.411 62.300 0.013 0.000 0.937 65 V CB 2.352 34.182 31.823 0.010 0.000 1.013 65 V HN 0.233 nan 8.190 nan 0.000 0.430 66 V N 3.646 123.549 119.914 -0.019 0.000 2.427 66 V HA 0.502 4.622 4.120 -0.000 0.000 0.286 66 V C -0.387 175.701 176.094 -0.011 0.000 1.034 66 V CA -0.434 61.854 62.300 -0.021 0.000 0.893 66 V CB 1.836 33.665 31.823 0.010 0.000 0.982 66 V HN 0.611 nan 8.190 nan 0.000 0.452 67 V N 4.473 124.374 119.914 -0.021 0.000 2.407 67 V HA 0.797 4.917 4.120 -0.000 0.000 0.291 67 V C 0.283 176.397 176.094 0.034 0.000 1.018 67 V CA -0.450 61.839 62.300 -0.018 0.000 0.842 67 V CB 1.345 33.117 31.823 -0.085 0.000 0.996 67 V HN 0.976 nan 8.190 nan 0.000 0.426 68 A N 3.062 125.920 122.820 0.063 0.000 2.330 68 A HA 0.854 5.174 4.320 -0.000 0.000 0.329 68 A C 0.957 178.595 177.584 0.090 0.000 1.135 68 A CA -0.124 51.974 52.037 0.102 0.000 0.817 68 A CB 1.181 20.252 19.000 0.118 0.000 1.269 68 A HN 2.141 nan 8.150 nan 0.000 0.469 69 G N -0.033 108.825 108.800 0.096 0.000 2.272 69 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.280 69 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.280 69 G C -0.123 174.846 174.900 0.114 0.000 1.067 69 G CA 0.760 45.906 45.100 0.075 0.000 0.902 69 G HN 1.016 nan 8.290 nan 0.000 0.500 70 E N -1.931 118.389 120.200 0.200 0.000 2.320 70 E HA 0.814 5.164 4.350 -0.000 0.000 0.264 70 E C 0.202 177.100 176.600 0.496 0.000 0.923 70 E CA -1.169 55.383 56.400 0.254 0.000 0.796 70 E CB 1.105 30.874 29.700 0.115 0.000 1.262 70 E HN 0.398 nan 8.360 nan 0.000 0.428 71 F N 0.409 120.531 119.950 0.287 0.000 2.801 71 F HA 0.288 4.815 4.527 -0.000 0.000 0.381 71 F C -0.939 175.073 175.800 0.353 0.000 0.861 71 F CA -0.176 58.019 58.000 0.325 0.000 1.039 71 F CB 1.176 40.255 39.000 0.132 0.000 1.041 71 F HN 0.352 nan 8.300 nan 0.000 0.596 72 D N 1.990 122.494 120.400 0.174 0.000 2.542 72 D HA 0.218 4.857 4.640 -0.000 0.000 0.252 72 D C -0.750 175.517 176.300 -0.056 0.000 1.222 72 D CA -0.100 53.901 54.000 0.002 0.000 0.895 72 D CB 1.633 42.476 40.800 0.072 0.000 1.207 72 D HN 0.288 nan 8.370 nan 0.000 0.558 73 Q N 1.901 121.598 119.800 -0.172 0.000 3.141 73 Q HA 0.375 4.715 4.340 -0.000 0.000 0.304 73 Q C 0.434 176.361 176.000 -0.122 0.000 1.305 73 Q CA -0.232 55.427 55.803 -0.239 0.000 0.929 73 Q CB 0.420 28.919 28.738 -0.397 0.000 1.701 73 Q HN 0.532 nan 8.270 nan 0.000 0.483 74 G N -0.037 108.722 108.800 -0.068 0.000 4.340 74 G HA2 0.039 3.999 3.960 -0.000 0.000 0.232 74 G HA3 0.039 3.999 3.960 -0.000 0.000 0.232 74 G C -0.744 174.151 174.900 -0.009 0.000 3.572 74 G CA -0.423 44.657 45.100 -0.035 0.000 0.648 74 G HN 0.085 nan 8.290 nan 0.000 0.221 75 S N -0.021 115.678 115.700 -0.002 0.000 2.511 75 S HA 0.484 4.954 4.470 -0.000 0.000 0.233 75 S C 1.037 175.646 174.600 0.015 0.000 1.104 75 S CA 0.444 58.656 58.200 0.020 0.000 1.129 75 S CB 1.171 64.403 63.200 0.052 0.000 1.159 75 S HN 0.529 nan 8.310 nan 0.000 0.451 76 S N 2.483 118.188 115.700 0.010 0.000 2.447 76 S HA -0.055 4.415 4.470 -0.000 0.000 0.233 76 S C 1.297 175.905 174.600 0.013 0.000 1.006 76 S CA 1.358 59.562 58.200 0.008 0.000 0.957 76 S CB -0.226 62.977 63.200 0.005 0.000 0.773 76 S HN 0.882 nan 8.310 nan 0.000 0.507 77 S N 1.555 117.267 115.700 0.019 0.000 3.227 77 S HA 0.313 4.783 4.470 -0.000 0.000 0.249 77 S C -0.236 174.381 174.600 0.028 0.000 1.322 77 S CA -0.353 57.860 58.200 0.021 0.000 1.253 77 S CB -0.361 62.853 63.200 0.022 0.000 1.076 77 S HN 0.465 nan 8.310 nan 0.000 0.471 78 E N 1.062 121.279 120.200 0.028 0.000 2.272 78 E HA 0.248 4.598 4.350 -0.000 0.000 0.269 78 E C -0.797 175.819 176.600 0.027 0.000 0.877 78 E CA -0.660 55.761 56.400 0.036 0.000 0.755 78 E CB 1.632 31.363 29.700 0.050 0.000 1.192 78 E HN 0.203 nan 8.360 nan 0.000 0.422 79 K N 4.718 125.135 120.400 0.028 0.000 2.480 79 K HA 0.158 4.478 4.320 -0.000 0.000 0.241 79 K C 0.060 176.679 176.600 0.032 0.000 1.261 79 K CA -0.061 56.240 56.287 0.024 0.000 1.193 79 K CB -0.656 31.855 32.500 0.017 0.000 1.598 79 K HN 0.445 nan 8.250 nan 0.000 0.278 80 I N -1.864 118.724 120.570 0.030 0.000 2.918 80 I HA 0.329 4.499 4.170 -0.000 0.000 0.316 80 I C -0.814 175.322 176.117 0.031 0.000 1.001 80 I CA -0.995 60.324 61.300 0.032 0.000 1.142 80 I CB 1.420 39.431 38.000 0.018 0.000 1.356 80 I HN 0.156 nan 8.210 nan 0.000 0.524 81 Q N 2.808 122.630 119.800 0.037 0.000 2.309 81 Q HA 0.391 4.731 4.340 -0.000 0.000 0.270 81 Q C -1.366 174.650 176.000 0.027 0.000 1.023 81 Q CA -0.917 54.909 55.803 0.038 0.000 0.758 81 Q CB 2.221 30.997 28.738 0.063 0.000 1.247 81 Q HN 0.413 nan 8.270 nan 0.000 0.455 82 K N 3.761 124.170 120.400 0.015 0.000 2.244 82 K HA 0.321 4.641 4.320 -0.000 0.000 0.263 82 K C -0.701 175.904 176.600 0.008 0.000 1.103 82 K CA -0.194 56.096 56.287 0.005 0.000 0.966 82 K CB 0.264 32.764 32.500 -0.001 0.000 1.429 82 K HN 0.552 nan 8.250 nan 0.000 0.434 83 L N 3.295 124.525 121.223 0.012 0.000 2.265 83 L HA 0.270 4.609 4.340 -0.000 0.000 0.288 83 L C 0.761 177.629 176.870 -0.003 0.000 1.058 83 L CA -0.473 54.371 54.840 0.008 0.000 0.809 83 L CB 0.598 42.669 42.059 0.020 0.000 1.179 83 L HN 0.179 nan 8.230 nan 0.000 0.429 84 K N 3.665 124.059 120.400 -0.010 0.000 2.319 84 K HA 0.369 4.689 4.320 -0.000 0.000 0.265 84 K C -0.452 176.129 176.600 -0.030 0.000 1.000 84 K CA -0.199 56.079 56.287 -0.015 0.000 0.943 84 K CB 1.009 33.498 32.500 -0.017 0.000 0.950 84 K HN 0.449 nan 8.250 nan 0.000 0.485 85 I N 2.038 122.589 120.570 -0.031 0.000 2.312 85 I HA 0.072 4.242 4.170 -0.000 0.000 0.290 85 I C 0.997 177.073 176.117 -0.068 0.000 1.008 85 I CA -0.154 61.115 61.300 -0.050 0.000 1.226 85 I CB 1.674 39.656 38.000 -0.030 0.000 1.371 85 I HN 0.757 nan 8.210 nan 0.000 0.468 86 A N 5.862 128.624 122.820 -0.097 0.000 1.872 86 A HA 0.032 4.352 4.320 -0.000 0.000 0.214 86 A C 0.969 178.484 177.584 -0.116 0.000 1.187 86 A CA 1.299 53.277 52.037 -0.098 0.000 0.614 86 A CB 0.104 19.036 19.000 -0.114 0.000 0.826 86 A HN 0.697 nan 8.150 nan 0.000 0.442 87 K N -1.953 118.356 120.400 -0.152 0.000 2.568 87 K HA 0.543 4.863 4.320 -0.000 0.000 0.273 87 K C -1.966 174.462 176.600 -0.287 0.000 0.951 87 K CA -0.516 55.617 56.287 -0.258 0.000 0.854 87 K CB 2.153 34.443 32.500 -0.350 0.000 1.424 87 K HN -0.025 nan 8.250 nan 0.000 0.427 88 V N 3.329 123.021 119.914 -0.371 0.000 2.513 88 V HA 0.566 4.685 4.120 -0.000 0.000 0.299 88 V C -1.131 174.741 176.094 -0.371 0.000 1.035 88 V CA -0.591 61.583 62.300 -0.210 0.000 0.889 88 V CB 1.205 32.971 31.823 -0.094 0.000 0.988 88 V HN 0.601 nan 8.190 nan 0.000 0.440 89 F N 3.220 123.233 119.950 0.105 0.000 2.443 89 F HA 0.464 4.991 4.527 -0.000 0.000 0.369 89 F C 0.255 176.097 175.800 0.069 0.000 1.090 89 F CA -0.594 57.471 58.000 0.107 0.000 1.129 89 F CB 1.298 40.401 39.000 0.172 0.000 1.367 89 F HN 0.342 nan 8.300 nan 0.000 0.465 90 K N 2.438 122.935 120.400 0.161 0.000 2.276 90 K HA 0.142 4.462 4.320 -0.000 0.000 0.283 90 K C 0.303 176.978 176.600 0.124 0.000 1.044 90 K CA -0.556 55.791 56.287 0.100 0.000 0.944 90 K CB 0.594 33.127 32.500 0.054 0.000 1.012 90 K HN 0.435 nan 8.250 nan 0.000 0.472 91 N N 2.581 121.342 118.700 0.102 0.000 2.417 91 N HA -0.088 4.652 4.740 -0.000 0.000 0.272 91 N C 0.607 176.203 175.510 0.142 0.000 1.304 91 N CA 0.384 53.501 53.050 0.111 0.000 0.906 91 N CB 0.768 39.311 38.487 0.094 0.000 1.135 91 N HN 0.733 nan 8.380 nan 0.000 0.483 92 S N 3.437 119.209 115.700 0.119 0.000 2.440 92 S HA -0.183 4.287 4.470 -0.000 0.000 0.240 92 S C 1.432 176.097 174.600 0.109 0.000 1.014 92 S CA 0.977 59.244 58.200 0.111 0.000 0.980 92 S CB -0.044 63.206 63.200 0.083 0.000 0.775 92 S HN 0.685 nan 8.310 nan 0.000 0.499 93 K N 0.109 120.573 120.400 0.106 0.000 2.505 93 K HA 0.063 4.383 4.320 -0.000 0.000 0.192 93 K C -0.096 176.576 176.600 0.120 0.000 1.025 93 K CA -0.413 55.926 56.287 0.086 0.000 1.086 93 K CB -0.125 32.414 32.500 0.065 0.000 0.840 93 K HN 0.492 nan 8.250 nan 0.000 0.514 94 Y N 1.733 122.054 120.300 0.036 0.000 2.526 94 Y HA 0.040 4.590 4.550 -0.000 0.000 0.330 94 Y C -0.429 175.492 175.900 0.035 0.000 1.156 94 Y CA -0.624 57.500 58.100 0.041 0.000 1.419 94 Y CB 0.312 38.803 38.460 0.052 0.000 1.250 94 Y HN -0.016 nan 8.280 nan 0.000 0.540 95 N N 3.487 121.842 118.700 -0.575 0.000 2.476 95 N HA 0.068 4.808 4.740 -0.000 0.000 0.257 95 N C 0.285 175.284 175.510 -0.851 0.000 0.970 95 N CA 0.256 52.997 53.050 -0.515 0.000 0.938 95 N CB 1.282 39.629 38.487 -0.234 0.000 1.144 95 N HN 0.762 nan 8.380 nan 0.000 0.500 96 S N 3.345 118.617 115.700 -0.714 0.000 2.507 96 S HA -0.025 4.445 4.470 -0.000 0.000 0.235 96 S C 1.693 176.169 174.600 -0.207 0.000 0.988 96 S CA 0.404 58.327 58.200 -0.461 0.000 0.944 96 S CB -0.055 63.054 63.200 -0.152 0.000 0.762 96 S HN 0.587 nan 8.310 nan 0.000 0.526 97 L N 1.363 122.475 121.223 -0.186 0.000 2.200 97 L HA 0.046 4.386 4.340 -0.000 0.000 0.200 97 L C 2.958 179.775 176.870 -0.088 0.000 1.072 97 L CA 1.526 56.305 54.840 -0.102 0.000 0.787 97 L CB -0.839 41.172 42.059 -0.079 0.000 0.957 97 L HN 0.548 nan 8.230 nan 0.000 0.459 98 T N -3.599 110.890 114.554 -0.107 0.000 3.065 98 T HA 0.093 4.443 4.350 -0.000 0.000 0.252 98 T C 1.170 175.841 174.700 -0.049 0.000 1.099 98 T CA -0.144 61.916 62.100 -0.067 0.000 1.063 98 T CB 0.341 69.176 68.868 -0.056 0.000 0.948 98 T HN 0.121 nan 8.240 nan 0.000 0.506 99 I N 0.192 120.708 120.570 -0.090 0.000 5.684 99 I HA -0.187 3.983 4.170 -0.000 0.000 0.129 99 I C 0.053 176.257 176.117 0.146 0.000 1.816 99 I CA 0.001 61.335 61.300 0.056 0.000 2.039 99 I CB -3.344 34.715 38.000 0.097 0.000 3.376 99 I HN 0.446 nan 8.210 nan 0.000 0.170 100 N N 3.175 121.892 118.700 0.030 0.000 2.530 100 N HA 0.262 5.001 4.740 -0.000 0.000 0.273 100 N C 0.685 176.297 175.510 0.169 0.000 1.173 100 N CA 0.474 53.570 53.050 0.077 0.000 0.967 100 N CB 0.390 38.889 38.487 0.021 0.000 1.109 100 N HN 0.234 nan 8.380 nan 0.000 0.453 101 N N 1.187 119.988 118.700 0.169 0.000 2.814 101 N HA -0.195 4.545 4.740 -0.000 0.000 0.247 101 N C -1.365 174.304 175.510 0.265 0.000 1.089 101 N CA 0.342 53.499 53.050 0.178 0.000 0.682 101 N CB -1.211 37.367 38.487 0.153 0.000 0.970 101 N HN 0.663 nan 8.380 nan 0.000 0.554 102 D N 1.359 121.896 120.400 0.228 0.000 2.600 102 D HA 0.327 4.967 4.640 -0.000 0.000 0.226 102 D C 0.126 176.417 176.300 -0.015 0.000 1.119 102 D CA 0.226 54.292 54.000 0.110 0.000 1.051 102 D CB -0.259 40.659 40.800 0.197 0.000 1.106 102 D HN 0.522 nan 8.370 nan 0.000 0.491 103 I N 0.449 120.990 120.570 -0.048 0.000 2.722 103 I HA 0.389 4.559 4.170 -0.000 0.000 0.295 103 I C -1.264 174.831 176.117 -0.036 0.000 1.161 103 I CA -0.313 60.964 61.300 -0.038 0.000 1.032 103 I CB 2.187 40.185 38.000 -0.002 0.000 1.244 103 I HN -0.106 nan 8.210 nan 0.000 0.421 104 T N 7.076 121.622 114.554 -0.014 0.000 2.993 104 T HA 0.506 4.856 4.350 -0.000 0.000 0.312 104 T C -0.980 173.791 174.700 0.119 0.000 1.115 104 T CA -0.456 61.671 62.100 0.045 0.000 1.027 104 T CB 1.764 70.628 68.868 -0.006 0.000 1.116 104 T HN 0.348 nan 8.240 nan 0.000 0.464 105 L N 3.300 124.668 121.223 0.241 0.000 2.317 105 L HA 0.627 4.967 4.340 -0.000 0.000 0.281 105 L C -0.788 176.376 176.870 0.490 0.000 1.024 105 L CA -0.907 54.164 54.840 0.385 0.000 0.810 105 L CB 1.159 43.462 42.059 0.406 0.000 1.240 105 L HN 0.388 nan 8.230 nan 0.000 0.427 106 L N 3.986 125.442 121.223 0.387 0.000 2.319 106 L HA 0.478 4.818 4.340 -0.000 0.000 0.281 106 L C -0.294 176.573 176.870 -0.006 0.000 1.005 106 L CA -0.549 54.405 54.840 0.190 0.000 0.828 106 L CB 1.634 43.750 42.059 0.094 0.000 1.227 106 L HN 0.501 nan 8.230 nan 0.000 0.415 107 K N 4.426 124.676 120.400 -0.249 0.000 2.253 107 K HA 0.507 4.827 4.320 -0.000 0.000 0.277 107 K C -0.551 175.825 176.600 -0.373 0.000 1.053 107 K CA -0.559 55.274 56.287 -0.757 0.000 0.892 107 K CB 0.865 32.809 32.500 -0.926 0.000 1.102 107 K HN 0.533 nan 8.250 nan 0.000 0.469 108 L N 3.159 124.185 121.223 -0.329 0.000 2.461 108 L HA 0.036 4.376 4.340 -0.000 0.000 0.272 108 L C 1.307 178.086 176.870 -0.153 0.000 1.197 108 L CA -0.201 54.536 54.840 -0.173 0.000 0.836 108 L CB 1.223 43.215 42.059 -0.112 0.000 1.105 108 L HN 0.809 nan 8.230 nan 0.000 0.477 109 S N -0.084 115.559 115.700 -0.096 0.000 2.406 109 S HA -0.039 4.431 4.470 -0.000 0.000 0.228 109 S C 0.611 175.174 174.600 -0.062 0.000 1.020 109 S CA 0.824 58.980 58.200 -0.074 0.000 0.965 109 S CB 0.107 63.277 63.200 -0.050 0.000 0.798 109 S HN 0.745 nan 8.310 nan 0.000 0.488 110 T N 1.726 116.247 114.554 -0.055 0.000 2.879 110 T HA 0.636 4.986 4.350 -0.000 0.000 0.290 110 T C -0.421 174.255 174.700 -0.041 0.000 0.993 110 T CA -0.605 61.471 62.100 -0.040 0.000 0.975 110 T CB 1.688 70.543 68.868 -0.021 0.000 0.981 110 T HN 0.240 nan 8.240 nan 0.000 0.439 111 A N 2.478 125.270 122.820 -0.047 0.000 2.445 111 A HA 0.677 4.997 4.320 -0.000 0.000 0.242 111 A C 0.711 178.287 177.584 -0.013 0.000 1.075 111 A CA -0.436 51.571 52.037 -0.051 0.000 0.777 111 A CB -0.042 18.911 19.000 -0.078 0.000 1.013 111 A HN 1.064 nan 8.150 nan 0.000 0.493 112 A N 2.165 124.996 122.820 0.020 0.000 2.409 112 A HA 0.511 4.831 4.320 -0.000 0.000 0.267 112 A C 0.573 178.223 177.584 0.109 0.000 1.127 112 A CA -0.176 51.936 52.037 0.125 0.000 0.795 112 A CB -0.170 19.012 19.000 0.303 0.000 1.061 112 A HN 0.878 nan 8.150 nan 0.000 0.502 113 S N 2.933 118.716 115.700 0.139 0.000 2.448 113 S HA 0.403 4.873 4.470 -0.000 0.000 0.279 113 S C -0.185 174.606 174.600 0.319 0.000 1.195 113 S CA -0.233 58.048 58.200 0.134 0.000 1.051 113 S CB -0.257 62.996 63.200 0.088 0.000 0.948 113 S HN 0.435 nan 8.310 nan 0.000 0.493 114 F N 2.911 122.885 119.950 0.041 0.000 2.450 114 F HA 0.468 4.995 4.527 -0.000 0.000 0.339 114 F C 1.413 177.233 175.800 0.034 0.000 1.146 114 F CA -0.735 57.293 58.000 0.046 0.000 1.267 114 F CB 0.600 39.634 39.000 0.058 0.000 1.178 114 F HN 0.714 nan 8.300 nan 0.000 0.585 115 S N 0.772 116.554 115.700 0.135 0.000 2.761 115 S HA 0.237 4.707 4.470 -0.000 0.000 0.290 115 S C 0.302 174.885 174.600 -0.027 0.000 1.222 115 S CA -0.788 57.444 58.200 0.053 0.000 0.954 115 S CB 1.335 64.559 63.200 0.041 0.000 1.281 115 S HN 0.483 nan 8.310 nan 0.000 0.527 116 Q N 0.716 120.493 119.800 -0.039 0.000 2.046 116 Q HA -0.042 4.298 4.340 -0.000 0.000 0.200 116 Q C 1.885 177.812 176.000 -0.122 0.000 0.975 116 Q CA 2.088 57.845 55.803 -0.077 0.000 0.836 116 Q CB -0.579 28.115 28.738 -0.073 0.000 0.896 116 Q HN 0.936 nan 8.270 nan 0.000 0.428 117 T N -2.729 111.762 114.554 -0.104 0.000 3.148 117 T HA 0.158 4.508 4.350 -0.000 0.000 0.253 117 T C 0.444 175.069 174.700 -0.126 0.000 1.134 117 T CA -0.088 61.943 62.100 -0.115 0.000 1.051 117 T CB 0.251 69.079 68.868 -0.067 0.000 0.959 117 T HN -0.102 nan 8.240 nan 0.000 0.525 118 V N 2.314 122.126 119.914 -0.169 0.000 2.445 118 V HA 0.666 4.786 4.120 -0.000 0.000 0.283 118 V C -0.339 175.285 176.094 -0.783 0.000 1.014 118 V CA -0.561 61.577 62.300 -0.270 0.000 0.852 118 V CB 0.998 32.783 31.823 -0.063 0.000 1.021 118 V HN 0.649 nan 8.190 nan 0.000 0.435 119 S N 3.447 118.669 115.700 -0.796 0.000 2.705 119 S HA 0.970 5.440 4.470 -0.000 0.000 0.280 119 S C -0.435 173.975 174.600 -0.316 0.000 1.174 119 S CA -0.242 57.316 58.200 -1.069 0.000 0.823 119 S CB 2.136 65.118 63.200 -0.362 0.000 1.162 119 S HN 1.277 nan 8.310 nan 0.000 0.487 120 A N 0.161 123.023 122.820 0.070 0.000 2.269 120 A HA 0.833 5.153 4.320 -0.000 0.000 0.319 120 A C -0.207 177.472 177.584 0.158 0.000 1.110 120 A CA -0.752 51.455 52.037 0.284 0.000 0.847 120 A CB 1.105 20.319 19.000 0.356 0.000 1.161 120 A HN 1.447 nan 8.150 nan 0.000 0.497 121 V N 0.465 120.272 119.914 -0.178 0.000 2.713 121 V HA 0.424 4.544 4.120 -0.000 0.000 0.307 121 V C 0.036 175.933 176.094 -0.328 0.000 1.052 121 V CA -0.700 61.159 62.300 -0.734 0.000 0.967 121 V CB 1.125 32.228 31.823 -1.200 0.000 1.019 121 V HN 1.032 nan 8.190 nan 0.000 0.459 122 C N 6.131 125.255 119.300 -0.294 0.000 2.605 122 C HA 0.447 4.907 4.460 -0.000 0.000 0.404 122 C C 0.243 175.150 174.990 -0.138 0.000 1.284 122 C CA -0.750 58.185 59.018 -0.138 0.000 2.199 122 C CB -0.368 27.324 27.740 -0.079 0.000 2.647 122 C HN 0.720 nan 8.230 nan 0.000 0.604 123 L N 5.042 126.215 121.223 -0.084 0.000 2.309 123 L HA 0.440 4.780 4.340 -0.000 0.000 0.282 123 L C -1.421 175.431 176.870 -0.029 0.000 1.036 123 L CA -1.072 53.722 54.840 -0.076 0.000 0.806 123 L CB 1.096 43.111 42.059 -0.073 0.000 1.220 123 L HN 0.607 nan 8.230 nan 0.000 0.429 124 P HA 0.139 nan 4.420 nan 0.000 0.276 124 P C -0.695 176.635 177.300 0.050 0.000 1.261 124 P CA -0.461 62.687 63.100 0.080 0.000 0.800 124 P CB 1.322 33.117 31.700 0.158 0.000 1.066 125 S N -0.795 114.946 115.700 0.068 0.000 2.586 125 S HA 0.411 4.881 4.470 -0.000 0.000 0.274 125 S C 1.358 175.987 174.600 0.049 0.000 1.281 125 S CA -0.097 58.123 58.200 0.033 0.000 1.035 125 S CB 0.443 63.653 63.200 0.017 0.000 0.962 125 S HN 0.530 nan 8.310 nan 0.000 0.512 126 A N 3.368 126.202 122.820 0.024 0.000 2.186 126 A HA 0.022 4.342 4.320 -0.000 0.000 0.219 126 A C 1.860 179.465 177.584 0.035 0.000 1.159 126 A CA 1.676 53.728 52.037 0.026 0.000 0.680 126 A CB -0.607 18.397 19.000 0.007 0.000 0.787 126 A HN 0.772 nan 8.150 nan 0.000 0.467 127 S N -0.131 115.585 115.700 0.028 0.000 2.511 127 S HA 0.079 4.549 4.470 -0.000 0.000 0.214 127 S C -0.129 174.476 174.600 0.008 0.000 0.997 127 S CA -0.527 57.682 58.200 0.015 0.000 0.908 127 S CB -0.038 63.160 63.200 -0.003 0.000 0.803 127 S HN 0.536 nan 8.310 nan 0.000 0.504 128 D N 3.073 123.491 120.400 0.030 0.000 2.525 128 D HA 0.153 4.793 4.640 -0.000 0.000 0.235 128 D C -0.355 175.898 176.300 -0.080 0.000 1.137 128 D CA 0.665 54.634 54.000 -0.052 0.000 0.868 128 D CB 0.341 41.185 40.800 0.074 0.000 1.180 128 D HN 0.139 nan 8.370 nan 0.000 0.465 129 D N 0.964 121.191 120.400 -0.289 0.000 2.381 129 D HA 0.267 4.907 4.640 -0.000 0.000 0.235 129 D C -1.261 174.807 176.300 -0.386 0.000 1.068 129 D CA -0.568 53.320 54.000 -0.187 0.000 0.832 129 D CB 0.241 40.972 40.800 -0.116 0.000 1.101 129 D HN 0.087 nan 8.370 nan 0.000 0.515 130 F N 2.997 122.942 119.950 -0.009 0.000 2.363 130 F HA 0.522 5.049 4.527 -0.000 0.000 0.366 130 F C 0.761 176.558 175.800 -0.005 0.000 1.083 130 F CA -0.919 57.077 58.000 -0.007 0.000 1.176 130 F CB 0.929 39.923 39.000 -0.010 0.000 1.432 130 F HN 0.346 nan 8.300 nan 0.000 0.482 131 A N 1.567 124.441 122.820 0.091 0.000 2.386 131 A HA 0.690 5.010 4.320 -0.000 0.000 0.246 131 A C 0.634 178.258 177.584 0.066 0.000 1.089 131 A CA -0.103 51.971 52.037 0.061 0.000 0.790 131 A CB 0.079 19.092 19.000 0.022 0.000 1.042 131 A HN 0.796 nan 8.150 nan 0.000 0.497 132 A N -0.685 122.162 122.820 0.045 0.000 2.536 132 A HA 0.461 4.781 4.320 -0.000 0.000 0.234 132 A C 1.766 179.370 177.584 0.034 0.000 1.076 132 A CA 1.015 53.074 52.037 0.037 0.000 0.769 132 A CB -0.813 18.202 19.000 0.025 0.000 1.020 132 A HN 2.770 nan 8.150 nan 0.000 0.508 133 G N 0.214 109.033 108.800 0.031 0.000 2.417 133 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.233 133 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.233 133 G C 0.677 175.599 174.900 0.037 0.000 1.103 133 G CA 0.705 45.822 45.100 0.028 0.000 0.647 133 G HN 1.479 nan 8.290 nan 0.000 0.512 134 T N 2.289 116.874 114.554 0.051 0.000 2.800 134 T HA 0.377 4.727 4.350 -0.000 0.000 0.283 134 T C 0.608 175.345 174.700 0.062 0.000 0.999 134 T CA 1.340 63.481 62.100 0.068 0.000 1.176 134 T CB 0.944 69.879 68.868 0.112 0.000 0.973 134 T HN 0.639 nan 8.240 nan 0.000 0.519 135 T N 3.862 118.450 114.554 0.056 0.000 2.780 135 T HA 0.452 4.801 4.350 -0.000 0.000 0.294 135 T C 0.088 174.822 174.700 0.058 0.000 0.949 135 T CA -0.711 61.418 62.100 0.048 0.000 1.074 135 T CB -0.236 68.657 68.868 0.042 0.000 0.910 135 T HN 0.761 nan 8.240 nan 0.000 0.501 136 C N 3.408 122.732 119.300 0.039 0.000 3.157 136 C HA 0.887 5.347 4.460 -0.000 0.000 0.368 136 C C -0.383 174.612 174.990 0.009 0.000 1.623 136 C CA -0.725 58.313 59.018 0.033 0.000 1.530 136 C CB 1.519 29.260 27.740 0.001 0.000 2.152 136 C HN 0.695 nan 8.230 nan 0.000 0.456 137 V N 0.341 120.240 119.914 -0.025 0.000 2.876 137 V HA 0.766 4.886 4.120 -0.000 0.000 0.312 137 V C -0.267 175.701 176.094 -0.210 0.000 1.085 137 V CA -0.130 62.108 62.300 -0.102 0.000 0.945 137 V CB 1.970 33.736 31.823 -0.096 0.000 1.017 137 V HN 0.975 nan 8.190 nan 0.000 0.428 138 T N 2.188 116.599 114.554 -0.239 0.000 2.893 138 T HA 0.803 5.153 4.350 -0.000 0.000 0.291 138 T C -0.519 173.974 174.700 -0.344 0.000 1.028 138 T CA -0.010 61.941 62.100 -0.249 0.000 0.995 138 T CB 1.670 70.451 68.868 -0.145 0.000 1.051 138 T HN 1.062 nan 8.240 nan 0.000 0.470 139 T N 0.277 114.610 114.554 -0.370 0.000 2.883 139 T HA 0.947 5.297 4.350 -0.000 0.000 0.296 139 T C 0.073 174.576 174.700 -0.329 0.000 1.117 139 T CA -0.329 61.509 62.100 -0.436 0.000 1.006 139 T CB 1.592 70.032 68.868 -0.713 0.000 1.191 139 T HN 1.323 nan 8.240 nan 0.000 0.508 140 G N -0.711 107.833 108.800 -0.428 0.000 2.336 140 G HA2 0.321 4.281 3.960 -0.000 0.000 0.300 140 G HA3 0.321 4.281 3.960 -0.000 0.000 0.300 140 G C -1.484 173.156 174.900 -0.432 0.000 1.375 140 G CA -0.895 43.974 45.100 -0.384 0.000 0.885 140 G HN 0.714 nan 8.290 nan 0.000 0.599 141 W N 1.331 122.562 121.300 -0.115 0.000 2.817 141 W HA 0.453 5.113 4.660 -0.000 0.000 0.433 141 W C 0.918 177.361 176.519 -0.126 0.000 0.838 141 W CA -0.229 56.984 57.345 -0.219 0.000 2.356 141 W CB 0.980 30.142 29.460 -0.497 0.000 1.216 141 W HN 0.808 nan 8.180 nan 0.000 0.793 142 G N 0.566 109.440 108.800 0.123 0.000 2.507 142 G HA2 0.396 4.356 3.960 -0.000 0.000 0.271 142 G HA3 0.396 4.356 3.960 -0.000 0.000 0.271 142 G C -0.012 174.944 174.900 0.093 0.000 1.189 142 G CA -0.797 44.385 45.100 0.137 0.000 0.859 142 G HN 0.083 nan 8.290 nan 0.000 0.542 143 L N 1.150 122.440 121.223 0.113 0.000 2.776 143 L HA -0.116 4.224 4.340 -0.000 0.000 0.283 143 L C 2.138 179.052 176.870 0.074 0.000 1.194 143 L CA 0.411 55.310 54.840 0.097 0.000 0.947 143 L CB -0.073 42.065 42.059 0.131 0.000 1.255 143 L HN 0.844 nan 8.230 nan 0.000 0.481 144 T N 0.286 114.869 114.554 0.049 0.000 3.055 144 T HA -0.048 4.302 4.350 -0.000 0.000 0.265 144 T C 0.862 175.590 174.700 0.045 0.000 1.111 144 T CA 0.395 62.514 62.100 0.033 0.000 1.118 144 T CB 0.147 69.024 68.868 0.016 0.000 0.909 144 T HN 0.534 nan 8.240 nan 0.000 0.501 145 R N 0.089 120.624 120.500 0.058 0.000 2.512 145 R HA 0.291 4.631 4.340 -0.000 0.000 0.291 145 R C -1.491 174.859 176.300 0.083 0.000 1.097 145 R CA -0.768 55.371 56.100 0.065 0.000 0.940 145 R CB 1.333 31.651 30.300 0.030 0.000 1.198 145 R HN 0.308 nan 8.270 nan 0.000 0.429 146 Y N 0.000 120.314 120.300 0.023 0.000 2.660 146 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 146 Y CA 0.000 58.116 58.100 0.027 0.000 1.940 146 Y CB 0.000 38.474 38.460 0.024 0.000 1.050 146 Y HN 0.000 nan 8.280 nan 0.000 0.758