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 2fpz_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEAPRS KWPWQVSLRV HYWMHFcGGS LIHPQWVLTA AHcVDLAALR DATA SEQUENCE VQLREQHLYY XXXQDQLLPV SRIIVHPQFY TAQIGADIAL LELEEPVKVS DATA SEQUENCE SHVHTVTLPP ASETFPPGMP cWVTGWGDVD NDXERLPFPL KQVKVPIMEN DATA SEQUENCE HIcDAKYVRI VRDDMLcAGN TRRDScQGDS GGPLVcKVNG TWLQAGVVSW DATA SEQUENCE GEXGcQPNRP GIYTRVTYYL DWIHHYVPK 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 0.000 176.126 176.117 0.014 0.000 1.063 16 I CA 0.000 61.303 61.300 0.004 0.000 1.566 16 I CB 0.000 37.984 38.000 -0.027 0.000 1.214 17 V N 3.608 123.527 119.914 0.009 0.000 2.459 17 V HA 0.714 4.834 4.120 -0.000 0.000 0.295 17 V C 1.013 177.108 176.094 0.001 0.000 1.029 17 V CA 0.383 62.688 62.300 0.009 0.000 0.874 17 V CB 1.349 33.175 31.823 0.006 0.000 0.985 17 V HN 1.157 nan 8.190 nan 0.000 0.438 18 G N 3.440 112.244 108.800 0.006 0.000 2.153 18 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.252 18 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.252 18 G C 0.422 175.328 174.900 0.010 0.000 0.994 18 G CA 0.294 45.396 45.100 0.003 0.000 0.698 18 G HN 1.333 nan 8.290 nan 0.000 0.521 19 G N -1.430 107.383 108.800 0.021 0.000 2.971 19 G HA2 0.802 4.762 3.960 -0.000 0.000 0.235 19 G HA3 0.802 4.762 3.960 -0.000 0.000 0.235 19 G C -0.329 174.605 174.900 0.057 0.000 1.351 19 G CA 0.006 45.135 45.100 0.048 0.000 1.039 19 G HN 0.689 nan 8.290 nan 0.000 0.563 20 Q N -1.159 118.690 119.800 0.082 0.000 2.687 20 Q HA 0.392 4.732 4.340 -0.000 0.000 0.305 20 Q C -1.152 174.880 176.000 0.052 0.000 1.006 20 Q CA -0.930 54.913 55.803 0.066 0.000 0.763 20 Q CB 1.649 30.434 28.738 0.078 0.000 1.506 20 Q HN 0.506 nan 8.270 nan 0.000 0.459 21 E N 0.403 120.624 120.200 0.034 0.000 2.442 21 E HA 0.260 4.609 4.350 -0.000 0.000 0.262 21 E C -0.788 175.822 176.600 0.016 0.000 1.004 21 E CA -0.023 56.382 56.400 0.007 0.000 0.928 21 E CB 0.642 30.346 29.700 0.006 0.000 0.937 21 E HN 0.495 nan 8.360 nan 0.000 0.446 22 A N 4.992 127.810 122.820 -0.004 0.000 2.327 22 A HA 0.410 4.730 4.320 -0.000 0.000 0.283 22 A C -2.250 175.296 177.584 -0.064 0.000 1.127 22 A CA -1.473 50.582 52.037 0.030 0.000 0.810 22 A CB 0.328 19.414 19.000 0.142 0.000 1.066 22 A HN 0.332 nan 8.150 nan 0.000 0.492 23 P HA 0.143 nan 4.420 nan 0.000 0.271 23 P C 0.812 178.010 177.300 -0.170 0.000 1.218 23 P CA -0.295 62.716 63.100 -0.148 0.000 0.780 23 P CB 0.550 32.129 31.700 -0.203 0.000 0.901 24 R N 2.228 122.674 120.500 -0.090 0.000 2.159 24 R HA -0.142 4.198 4.340 -0.000 0.000 0.237 24 R C 1.391 177.665 176.300 -0.043 0.000 1.131 24 R CA 2.125 58.213 56.100 -0.021 0.000 0.982 24 R CB -0.385 29.938 30.300 0.040 0.000 0.868 24 R HN 0.566 nan 8.270 nan 0.000 0.453 25 S N -0.638 114.978 115.700 -0.139 0.000 2.593 25 S HA 0.128 4.598 4.470 -0.000 0.000 0.217 25 S C 0.144 174.485 174.600 -0.432 0.000 0.966 25 S CA -0.219 57.868 58.200 -0.188 0.000 0.914 25 S CB 0.180 63.295 63.200 -0.141 0.000 0.776 25 S HN 0.151 nan 8.310 nan 0.000 0.523 26 K N 0.455 120.474 120.400 -0.635 0.000 2.156 26 K HA 0.331 4.651 4.320 -0.000 0.000 0.250 26 K C -1.002 174.887 176.600 -1.185 0.000 0.955 26 K CA -0.846 54.733 56.287 -1.179 0.000 0.855 26 K CB 0.885 32.356 32.500 -1.715 0.000 1.101 26 K HN 0.458 nan 8.250 nan 0.000 0.434 27 W N 0.945 121.607 121.300 -1.064 0.000 5.324 27 W HA -0.114 4.546 4.660 -0.000 0.000 0.404 27 W C -1.626 174.058 176.519 -1.392 0.000 1.566 27 W CA -0.653 55.804 57.345 -1.480 0.000 0.927 27 W CB -1.646 27.288 29.460 -0.877 0.000 2.757 27 W HN 0.542 nan 8.180 nan 0.000 1.382 28 P HA -0.163 nan 4.420 nan 0.000 0.234 28 P C 1.057 178.026 177.300 -0.551 0.000 1.167 28 P CA 2.066 64.655 63.100 -0.851 0.000 0.763 28 P CB -0.203 30.961 31.700 -0.893 0.000 0.835 29 W N -0.654 120.516 121.300 -0.216 0.000 3.278 29 W HA 0.417 5.077 4.660 -0.000 0.000 0.308 29 W C 0.591 177.085 176.519 -0.041 0.000 1.253 29 W CA -0.696 56.583 57.345 -0.109 0.000 1.759 29 W CB -1.421 27.996 29.460 -0.071 0.000 1.093 29 W HN -0.163 nan 8.180 nan 0.000 0.648 30 Q N 3.005 122.802 119.800 -0.004 0.000 2.337 30 Q HA 0.346 4.686 4.340 -0.000 0.000 0.270 30 Q C -0.168 175.930 176.000 0.163 0.000 1.002 30 Q CA -0.064 55.789 55.803 0.084 0.000 0.888 30 Q CB 1.160 29.827 28.738 -0.120 0.000 1.222 30 Q HN 0.262 nan 8.270 nan 0.000 0.400 31 V N 0.371 120.420 119.914 0.225 0.000 3.102 31 V HA 0.883 5.003 4.120 -0.000 0.000 0.312 31 V C -0.900 175.376 176.094 0.304 0.000 1.135 31 V CA -0.621 61.812 62.300 0.222 0.000 1.022 31 V CB 2.083 33.974 31.823 0.114 0.000 1.056 31 V HN 0.730 nan 8.190 nan 0.000 0.436 32 S N 2.138 117.921 115.700 0.137 0.000 2.519 32 S HA 0.713 5.183 4.470 -0.000 0.000 0.309 32 S C -0.817 173.707 174.600 -0.127 0.000 1.100 32 S CA -0.751 57.479 58.200 0.050 0.000 1.059 32 S CB 0.839 63.892 63.200 -0.245 0.000 1.008 32 S HN 0.835 nan 8.310 nan 0.000 0.478 33 L N 5.277 126.289 121.223 -0.352 0.000 2.292 33 L HA 0.625 4.965 4.340 -0.000 0.000 0.284 33 L C 0.335 176.959 176.870 -0.409 0.000 1.065 33 L CA -0.865 53.689 54.840 -0.478 0.000 0.806 33 L CB 0.721 42.229 42.059 -0.918 0.000 1.175 33 L HN 0.521 nan 8.230 nan 0.000 0.431 34 R N 2.388 122.934 120.500 0.076 0.000 2.711 34 R HA 0.628 4.968 4.340 -0.000 0.000 0.284 34 R C -0.928 175.790 176.300 0.697 0.000 0.968 34 R CA -0.812 55.525 56.100 0.396 0.000 0.924 34 R CB 2.646 33.173 30.300 0.379 0.000 1.162 34 R HN 0.381 nan 8.270 nan 0.000 0.465 35 V N 2.413 122.660 119.914 0.556 0.000 2.555 35 V HA 0.250 4.370 4.120 -0.000 0.000 0.302 35 V C -0.135 175.918 176.094 -0.069 0.000 1.038 35 V CA -0.792 61.651 62.300 0.239 0.000 0.887 35 V CB 1.516 33.260 31.823 -0.132 0.000 0.991 35 V HN 0.788 nan 8.190 nan 0.000 0.434 36 H N 6.853 125.614 119.070 -0.514 0.000 3.138 36 H HA 0.135 4.691 4.556 -0.000 0.000 0.275 36 H C -0.194 174.747 175.328 -0.644 0.000 0.997 36 H CA 0.046 55.427 56.048 -1.113 0.000 1.460 36 H CB 0.065 29.308 29.762 -0.864 0.000 1.524 36 H HN 0.822 nan 8.280 nan 0.000 0.532 37 Y N 2.748 122.932 120.300 -0.194 0.000 3.133 37 Y HA -0.246 4.303 4.550 -0.000 0.000 0.351 37 Y C -0.556 175.269 175.900 -0.125 0.000 1.271 37 Y CA -0.778 57.242 58.100 -0.133 0.000 1.471 37 Y CB -0.060 38.328 38.460 -0.120 0.000 1.282 37 Y HN 0.528 nan 8.280 nan 0.000 0.656 38 W N 4.722 126.081 121.300 0.098 0.000 2.429 38 W HA 0.243 4.903 4.660 -0.000 0.000 0.431 38 W C 0.305 176.868 176.519 0.074 0.000 1.038 38 W CA -0.369 57.015 57.345 0.065 0.000 1.635 38 W CB 0.063 29.606 29.460 0.138 0.000 1.721 38 W HN 0.492 nan 8.180 nan 0.000 0.366 39 M N 3.035 122.573 119.600 -0.103 0.000 2.235 39 M HA 0.146 4.626 4.480 -0.000 0.000 0.351 39 M C 0.312 176.782 176.300 0.283 0.000 1.178 39 M CA -0.540 54.737 55.300 -0.039 0.000 1.143 39 M CB 0.552 32.847 32.600 -0.508 0.000 1.530 39 M HN 0.393 nan 8.290 nan 0.000 0.461 40 H N 4.370 123.589 119.070 0.248 0.000 2.803 40 H HA 0.191 4.747 4.556 -0.000 0.000 0.330 40 H C -0.348 175.076 175.328 0.160 0.000 1.057 40 H CA 0.515 56.601 56.048 0.063 0.000 1.458 40 H CB 0.410 30.088 29.762 -0.140 0.000 1.470 40 H HN 0.618 nan 8.280 nan 0.000 0.560 41 F N 0.908 120.581 119.950 -0.462 0.000 2.880 41 F HA 0.449 4.976 4.527 -0.000 0.000 0.346 41 F C -0.594 175.009 175.800 -0.328 0.000 1.054 41 F CA -0.661 57.182 58.000 -0.261 0.000 1.151 41 F CB 0.031 38.960 39.000 -0.119 0.000 1.066 41 F HN 0.486 nan 8.300 nan 0.000 0.566 42 c N 0.295 118.214 118.600 -1.135 0.000 3.275 42 c HA 0.739 5.309 4.570 -0.000 0.000 0.340 42 c C 0.569 174.354 174.090 -0.509 0.000 1.366 42 c CA -0.514 55.435 56.329 -0.633 0.000 1.227 42 c CB 1.161 43.352 42.510 -0.532 0.000 1.512 42 c HN 0.707 nan 8.230 nan 0.000 0.461 43 G N -0.324 108.409 108.800 -0.112 0.000 2.753 43 G HA2 0.869 4.829 3.960 -0.000 0.000 0.285 43 G HA3 0.869 4.829 3.960 -0.000 0.000 0.285 43 G C -0.266 174.629 174.900 -0.008 0.000 1.344 43 G CA 0.135 45.279 45.100 0.073 0.000 1.050 43 G HN 1.576 nan 8.290 nan 0.000 0.532 44 G N -1.719 107.121 108.800 0.066 0.000 2.430 44 G HA2 0.630 4.590 3.960 -0.000 0.000 0.300 44 G HA3 0.630 4.590 3.960 -0.000 0.000 0.300 44 G C -1.006 173.963 174.900 0.114 0.000 1.330 44 G CA 0.426 45.560 45.100 0.057 0.000 0.813 44 G HN 1.623 nan 8.290 nan 0.000 0.487 45 S N -1.225 114.548 115.700 0.121 0.000 2.540 45 S HA 0.647 5.116 4.470 -0.000 0.000 0.275 45 S C -1.222 173.478 174.600 0.167 0.000 1.123 45 S CA -0.689 57.612 58.200 0.169 0.000 0.907 45 S CB 1.960 65.226 63.200 0.110 0.000 1.081 45 S HN 1.326 nan 8.310 nan 0.000 0.476 46 L N 3.639 124.988 121.223 0.210 0.000 2.342 46 L HA 0.492 4.832 4.340 -0.000 0.000 0.285 46 L C 0.626 177.616 176.870 0.200 0.000 1.095 46 L CA -0.291 54.669 54.840 0.200 0.000 0.843 46 L CB 0.064 42.236 42.059 0.188 0.000 1.201 46 L HN 0.839 nan 8.230 nan 0.000 0.445 47 I N 0.996 121.693 120.570 0.212 0.000 3.956 47 I HA 0.380 4.550 4.170 -0.000 0.000 0.333 47 I C -0.037 176.250 176.117 0.283 0.000 1.302 47 I CA -0.275 61.142 61.300 0.195 0.000 1.122 47 I CB -0.106 37.988 38.000 0.156 0.000 1.013 47 I HN 0.683 nan 8.210 nan 0.000 0.405 48 H N -0.239 118.959 119.070 0.213 0.000 3.094 48 H HA 0.318 4.874 4.556 -0.000 0.000 0.346 48 H C -2.625 172.839 175.328 0.227 0.000 1.238 48 H CA -0.939 55.249 56.048 0.233 0.000 1.209 48 H CB 1.808 31.755 29.762 0.309 0.000 1.911 48 H HN -0.351 nan 8.280 nan 0.000 0.540 49 P HA -0.205 nan 4.420 nan 0.000 0.218 49 P C 0.561 177.913 177.300 0.087 0.000 1.150 49 P CA 1.685 64.729 63.100 -0.094 0.000 0.841 49 P CB 0.259 31.825 31.700 -0.224 0.000 0.784 50 Q N -3.203 116.803 119.800 0.344 0.000 2.159 50 Q HA 0.122 4.462 4.340 -0.000 0.000 0.217 50 Q C -0.942 174.982 176.000 -0.126 0.000 0.818 50 Q CA -0.244 55.623 55.803 0.107 0.000 1.008 50 Q CB 0.401 29.159 28.738 0.032 0.000 1.148 50 Q HN 0.123 nan 8.270 nan 0.000 0.491 51 W N -0.135 121.292 121.300 0.212 0.000 2.839 51 W HA 0.550 5.210 4.660 -0.000 0.000 0.334 51 W C -1.019 175.562 176.519 0.104 0.000 1.064 51 W CA -0.695 56.721 57.345 0.118 0.000 1.236 51 W CB 1.497 31.005 29.460 0.079 0.000 1.405 51 W HN -0.322 nan 8.180 nan 0.000 0.478 52 V N 4.582 124.666 119.914 0.284 0.000 2.459 52 V HA 0.427 4.547 4.120 -0.000 0.000 0.295 52 V C -0.666 175.545 176.094 0.195 0.000 1.029 52 V CA -1.039 61.377 62.300 0.194 0.000 0.874 52 V CB 1.461 33.348 31.823 0.106 0.000 0.985 52 V HN 0.387 nan 8.190 nan 0.000 0.438 53 L N 4.899 126.218 121.223 0.159 0.000 2.289 53 L HA 0.839 5.178 4.340 -0.000 0.000 0.285 53 L C -0.018 176.904 176.870 0.087 0.000 1.049 53 L CA 1.080 56.002 54.840 0.137 0.000 0.804 53 L CB 1.672 43.805 42.059 0.123 0.000 1.195 53 L HN 0.851 nan 8.230 nan 0.000 0.428 54 T N 2.974 117.565 114.554 0.062 0.000 2.671 54 T HA 0.794 5.144 4.350 -0.000 0.000 0.300 54 T C -1.380 173.285 174.700 -0.059 0.000 1.238 54 T CA -0.074 62.023 62.100 -0.005 0.000 1.020 54 T CB 1.083 69.930 68.868 -0.034 0.000 1.503 54 T HN 0.885 nan 8.240 nan 0.000 0.497 55 A N 0.683 123.415 122.820 -0.146 0.000 2.331 55 A HA 0.724 5.044 4.320 -0.000 0.000 0.283 55 A C 1.489 178.849 177.584 -0.374 0.000 1.142 55 A CA 0.273 52.162 52.037 -0.247 0.000 0.812 55 A CB 0.305 19.124 19.000 -0.301 0.000 1.074 55 A HN 1.207 nan 8.150 nan 0.000 0.497 56 A N 1.451 123.952 122.820 -0.532 0.000 1.908 56 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 56 A C 1.822 178.981 177.584 -0.708 0.000 1.181 56 A CA 1.863 53.438 52.037 -0.770 0.000 0.627 56 A CB -1.086 17.035 19.000 -1.464 0.000 0.818 56 A HN 1.124 nan 8.150 nan 0.000 0.445 57 H N -1.703 116.974 119.070 -0.655 0.000 2.543 57 H HA -0.079 4.476 4.556 -0.000 0.000 0.286 57 H C 1.728 177.057 175.328 0.002 0.000 1.037 57 H CA 1.361 57.355 56.048 -0.091 0.000 1.250 57 H CB -0.659 29.161 29.762 0.097 0.000 1.373 57 H HN 0.433 nan 8.280 nan 0.000 0.580 58 c N 1.314 119.673 118.600 -0.402 0.000 2.464 58 c HA 0.154 4.724 4.570 -0.000 0.000 0.278 58 c C 1.439 175.586 174.090 0.094 0.000 1.375 58 c CA 0.310 56.574 56.329 -0.108 0.000 1.761 58 c CB -0.376 42.057 42.510 -0.129 0.000 1.944 58 c HN 0.540 nan 8.230 nan 0.000 0.509 59 V N -1.010 118.909 119.914 0.009 0.000 3.074 59 V HA 0.502 4.622 4.120 -0.000 0.000 0.314 59 V C -0.802 175.312 176.094 0.034 0.000 1.117 59 V CA -1.022 61.300 62.300 0.038 0.000 1.014 59 V CB 1.104 32.962 31.823 0.058 0.000 1.057 59 V HN 0.333 nan 8.190 nan 0.000 0.438 60 D N 1.285 121.693 120.400 0.014 0.000 2.571 60 D HA -0.080 4.560 4.640 -0.000 0.000 0.231 60 D C 0.893 177.214 176.300 0.035 0.000 1.133 60 D CA -0.031 53.983 54.000 0.023 0.000 0.862 60 D CB 1.091 41.904 40.800 0.022 0.000 1.179 60 D HN 0.425 nan 8.370 nan 0.000 0.474 61 L N 2.950 124.193 121.223 0.032 0.000 2.261 61 L HA -0.122 4.218 4.340 -0.000 0.000 0.216 61 L C 2.752 179.655 176.870 0.056 0.000 1.114 61 L CA 1.880 56.741 54.840 0.036 0.000 0.777 61 L CB -1.042 41.025 42.059 0.013 0.000 0.910 61 L HN 0.713 nan 8.230 nan 0.000 0.440 62 A N -0.481 122.372 122.820 0.057 0.000 2.019 62 A HA -0.037 4.283 4.320 -0.000 0.000 0.219 62 A C 2.269 179.949 177.584 0.160 0.000 1.164 62 A CA 1.487 53.570 52.037 0.077 0.000 0.644 62 A CB -0.608 18.423 19.000 0.051 0.000 0.805 62 A HN 0.351 nan 8.150 nan 0.000 0.449 63 A N -1.631 121.283 122.820 0.157 0.000 2.307 63 A HA 0.519 4.839 4.320 -0.000 0.000 0.218 63 A C 0.366 178.161 177.584 0.352 0.000 1.228 63 A CA -0.004 52.164 52.037 0.218 0.000 0.857 63 A CB -0.331 18.725 19.000 0.093 0.000 0.897 63 A HN 0.564 nan 8.150 nan 0.000 0.495 64 L N -0.888 120.520 121.223 0.309 0.000 2.362 64 L HA 0.855 5.195 4.340 -0.000 0.000 0.271 64 L C -0.546 176.406 176.870 0.136 0.000 1.002 64 L CA -0.679 54.335 54.840 0.291 0.000 0.818 64 L CB 1.750 43.917 42.059 0.180 0.000 1.298 64 L HN 0.210 nan 8.230 nan 0.000 0.420 65 R N 2.107 122.650 120.500 0.073 0.000 2.774 65 R HA 0.855 5.194 4.340 -0.000 0.000 0.272 65 R C -1.921 174.317 176.300 -0.104 0.000 1.000 65 R CA -0.605 55.377 56.100 -0.197 0.000 0.906 65 R CB 2.324 32.212 30.300 -0.686 0.000 1.227 65 R HN 0.491 nan 8.270 nan 0.000 0.468 66 V N 2.539 122.370 119.914 -0.139 0.000 2.604 66 V HA 0.449 4.569 4.120 -0.000 0.000 0.305 66 V C -0.997 175.032 176.094 -0.109 0.000 1.043 66 V CA -0.640 61.602 62.300 -0.097 0.000 0.888 66 V CB 1.772 33.557 31.823 -0.064 0.000 0.995 66 V HN 0.688 nan 8.190 nan 0.000 0.429 67 Q N 4.085 123.830 119.800 -0.091 0.000 2.333 67 Q HA 0.599 4.938 4.340 -0.000 0.000 0.268 67 Q C -1.008 174.973 176.000 -0.031 0.000 1.007 67 Q CA -0.256 55.495 55.803 -0.088 0.000 0.810 67 Q CB 1.497 30.151 28.738 -0.139 0.000 1.264 67 Q HN 0.682 nan 8.270 nan 0.000 0.452 68 L N 1.908 123.127 121.223 -0.007 0.000 2.470 68 L HA 0.371 4.711 4.340 -0.000 0.000 0.243 68 L C 0.878 177.791 176.870 0.071 0.000 1.227 68 L CA -0.707 54.154 54.840 0.035 0.000 0.824 68 L CB 0.227 42.302 42.059 0.027 0.000 1.175 68 L HN 0.636 nan 8.230 nan 0.000 0.503 69 R N 1.477 122.019 120.500 0.070 0.000 2.486 69 R HA -0.014 4.326 4.340 -0.000 0.000 0.303 69 R C -0.813 175.573 176.300 0.143 0.000 0.958 69 R CA 0.389 56.547 56.100 0.097 0.000 1.077 69 R CB 0.013 30.251 30.300 -0.103 0.000 0.921 69 R HN 0.665 nan 8.270 nan 0.000 0.406 70 E N 2.600 122.947 120.200 0.246 0.000 2.340 70 E HA 0.075 4.425 4.350 -0.000 0.000 0.273 70 E C -0.372 176.402 176.600 0.289 0.000 0.891 70 E CA -0.969 55.569 56.400 0.230 0.000 0.757 70 E CB 1.460 31.242 29.700 0.135 0.000 1.231 70 E HN 0.317 nan 8.360 nan 0.000 0.439 71 Q N 0.679 120.598 119.800 0.199 0.000 2.083 71 Q HA -0.015 4.325 4.340 -0.000 0.000 0.198 71 Q C -0.421 175.507 176.000 -0.121 0.000 0.969 71 Q CA 1.831 57.644 55.803 0.016 0.000 0.838 71 Q CB 0.060 28.779 28.738 -0.031 0.000 0.900 71 Q HN 0.633 nan 8.270 nan 0.000 0.436 72 H N -1.054 118.168 119.070 0.254 0.000 2.589 72 H HA 0.405 4.961 4.556 -0.000 0.000 0.351 72 H C -0.914 174.477 175.328 0.105 0.000 1.074 72 H CA -0.749 55.438 56.048 0.231 0.000 1.203 72 H CB 1.216 31.061 29.762 0.138 0.000 1.558 72 H HN 0.054 nan 8.280 nan 0.000 0.522 73 L N 3.460 124.666 121.223 -0.027 0.000 2.483 73 L HA -0.114 4.226 4.340 -0.000 0.000 0.276 73 L C 0.324 177.023 176.870 -0.284 0.000 1.213 73 L CA 0.332 54.798 54.840 -0.623 0.000 0.843 73 L CB 0.023 41.271 42.059 -1.351 0.000 1.107 73 L HN 0.909 nan 8.230 nan 0.000 0.487 74 Y N 0.047 120.342 120.300 -0.008 0.000 4.535 74 Y HA -0.380 4.170 4.550 -0.000 0.000 0.301 74 Y C 0.510 176.508 175.900 0.162 0.000 1.046 74 Y CA 0.974 59.118 58.100 0.073 0.000 1.970 74 Y CB -2.474 36.017 38.460 0.052 0.000 1.093 74 Y HN 0.533 nan 8.280 nan 0.000 0.460 80 D N 1.692 122.083 120.400 -0.015 0.000 2.423 80 D HA 0.066 4.706 4.640 -0.000 0.000 0.238 80 D C 0.062 176.339 176.300 -0.038 0.000 1.142 80 D CA 0.727 54.719 54.000 -0.014 0.000 0.884 80 D CB 0.773 41.592 40.800 0.031 0.000 1.199 80 D HN 0.254 nan 8.370 nan 0.000 0.438 81 Q N 1.460 121.226 119.800 -0.057 0.000 3.605 81 Q HA 0.238 4.578 4.340 -0.000 0.000 0.222 81 Q C -0.709 175.228 176.000 -0.104 0.000 0.915 81 Q CA -0.316 55.446 55.803 -0.068 0.000 0.731 81 Q CB 0.869 29.580 28.738 -0.046 0.000 1.423 81 Q HN 0.292 nan 8.270 nan 0.000 0.446 82 L N 2.322 123.449 121.223 -0.160 0.000 2.455 82 L HA 0.256 4.596 4.340 -0.000 0.000 0.272 82 L C -0.175 176.559 176.870 -0.227 0.000 1.174 82 L CA 0.238 54.928 54.840 -0.249 0.000 0.869 82 L CB 0.179 41.965 42.059 -0.455 0.000 1.130 82 L HN 0.338 nan 8.230 nan 0.000 0.474 83 L N 5.626 126.726 121.223 -0.206 0.000 2.322 83 L HA 0.517 4.857 4.340 -0.000 0.000 0.281 83 L C -2.121 174.643 176.870 -0.177 0.000 1.014 83 L CA -1.995 52.749 54.840 -0.161 0.000 0.815 83 L CB 1.944 43.938 42.059 -0.108 0.000 1.247 83 L HN 0.395 nan 8.230 nan 0.000 0.421 84 P HA 0.148 nan 4.420 nan 0.000 0.274 84 P C -0.847 176.388 177.300 -0.108 0.000 1.231 84 P CA -0.291 62.729 63.100 -0.134 0.000 0.790 84 P CB 1.807 33.441 31.700 -0.110 0.000 0.951 85 V N 2.310 122.171 119.914 -0.088 0.000 2.435 85 V HA 0.137 4.257 4.120 -0.000 0.000 0.290 85 V C 1.692 177.734 176.094 -0.087 0.000 1.030 85 V CA 0.106 62.353 62.300 -0.088 0.000 0.881 85 V CB 1.182 32.973 31.823 -0.053 0.000 0.983 85 V HN 0.731 nan 8.190 nan 0.000 0.445 86 S N 3.847 119.472 115.700 -0.124 0.000 2.486 86 S HA 0.217 4.687 4.470 -0.000 0.000 0.220 86 S C 0.706 175.251 174.600 -0.090 0.000 1.011 86 S CA -0.033 58.102 58.200 -0.107 0.000 0.921 86 S CB 0.265 63.384 63.200 -0.135 0.000 0.785 86 S HN 0.715 nan 8.310 nan 0.000 0.517 87 R N -0.284 120.150 120.500 -0.110 0.000 2.604 87 R HA 0.525 4.865 4.340 -0.000 0.000 0.261 87 R C -2.269 174.007 176.300 -0.040 0.000 1.080 87 R CA -0.617 55.444 56.100 -0.065 0.000 0.917 87 R CB 1.144 31.407 30.300 -0.062 0.000 1.252 87 R HN 0.278 nan 8.270 nan 0.000 0.456 88 I N 5.736 126.306 120.570 -0.001 0.000 2.362 88 I HA 0.383 4.553 4.170 -0.000 0.000 0.289 88 I C -0.300 175.836 176.117 0.031 0.000 0.994 88 I CA -0.746 60.570 61.300 0.027 0.000 1.158 88 I CB 1.717 39.738 38.000 0.036 0.000 1.315 88 I HN 0.438 nan 8.210 nan 0.000 0.451 89 I N 7.278 127.875 120.570 0.045 0.000 2.390 89 I HA 0.343 4.513 4.170 -0.000 0.000 0.283 89 I C -0.463 175.759 176.117 0.176 0.000 1.016 89 I CA -0.727 60.588 61.300 0.025 0.000 1.151 89 I CB 1.568 39.432 38.000 -0.228 0.000 1.293 89 I HN 0.167 nan 8.210 nan 0.000 0.458 90 V N 5.038 125.046 119.914 0.156 0.000 2.472 90 V HA 0.217 4.337 4.120 -0.000 0.000 0.290 90 V C 0.458 176.628 176.094 0.127 0.000 1.037 90 V CA -0.688 61.685 62.300 0.121 0.000 0.908 90 V CB 1.434 33.309 31.823 0.086 0.000 0.985 90 V HN 0.596 nan 8.190 nan 0.000 0.454 91 H N 8.215 127.138 119.070 -0.244 0.000 3.070 91 H HA 0.044 4.599 4.556 -0.000 0.000 0.313 91 H C -1.429 173.823 175.328 -0.126 0.000 0.997 91 H CA -1.144 54.590 56.048 -0.524 0.000 1.438 91 H CB 1.653 30.798 29.762 -1.028 0.000 1.455 91 H HN 0.411 nan 8.280 nan 0.000 0.575 92 P HA -0.121 nan 4.420 nan 0.000 0.225 92 P C 0.531 177.955 177.300 0.207 0.000 1.148 92 P CA 1.119 64.311 63.100 0.154 0.000 0.779 92 P CB 0.318 32.080 31.700 0.103 0.000 0.780 93 Q N -1.511 118.489 119.800 0.334 0.000 2.403 93 Q HA 0.087 4.427 4.340 -0.000 0.000 0.203 93 Q C 0.272 176.327 176.000 0.092 0.000 0.932 93 Q CA -0.256 55.642 55.803 0.158 0.000 0.945 93 Q CB -0.198 28.599 28.738 0.099 0.000 1.045 93 Q HN 0.238 nan 8.270 nan 0.000 0.511 94 F N -0.082 119.856 119.950 -0.020 0.000 2.410 94 F HA 0.138 4.665 4.527 -0.000 0.000 0.348 94 F C 0.165 176.001 175.800 0.060 0.000 1.106 94 F CA -0.393 57.579 58.000 -0.047 0.000 1.163 94 F CB 0.611 39.551 39.000 -0.101 0.000 1.129 94 F HN -0.088 nan 8.300 nan 0.000 0.516 95 Y N 2.854 122.464 120.300 -1.150 0.000 2.820 95 Y HA 0.232 4.782 4.550 -0.000 0.000 0.261 95 Y C 0.115 175.226 175.900 -1.315 0.000 1.123 95 Y CA 0.921 58.432 58.100 -0.981 0.000 1.217 95 Y CB 0.235 38.424 38.460 -0.453 0.000 1.432 95 Y HN 0.596 nan 8.280 nan 0.000 0.461 96 T N -2.033 111.864 114.554 -1.095 0.000 2.883 96 T HA 0.642 4.992 4.350 -0.000 0.000 0.301 96 T C 0.814 175.331 174.700 -0.304 0.000 1.158 96 T CA -0.316 61.364 62.100 -0.701 0.000 1.007 96 T CB 1.515 70.120 68.868 -0.439 0.000 1.186 96 T HN 0.210 nan 8.240 nan 0.000 0.499 97 A N 0.635 123.356 122.820 -0.165 0.000 1.933 97 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 97 A C 2.103 179.248 177.584 -0.733 0.000 1.175 97 A CA 1.631 53.509 52.037 -0.264 0.000 0.628 97 A CB -1.039 17.721 19.000 -0.400 0.000 0.814 97 A HN 0.812 nan 8.150 nan 0.000 0.444 98 Q N -0.356 118.880 119.800 -0.940 0.000 2.291 98 Q HA 0.087 4.427 4.340 -0.000 0.000 0.205 98 Q C 1.696 177.442 176.000 -0.423 0.000 0.970 98 Q CA 1.077 56.282 55.803 -0.997 0.000 0.876 98 Q CB -0.318 27.909 28.738 -0.851 0.000 0.935 98 Q HN 0.779 nan 8.270 nan 0.000 0.455 99 I N -1.281 119.112 120.570 -0.296 0.000 2.585 99 I HA 0.126 4.296 4.170 -0.000 0.000 0.254 99 I C 1.050 177.108 176.117 -0.098 0.000 1.129 99 I CA 0.679 61.883 61.300 -0.161 0.000 1.455 99 I CB 0.115 38.032 38.000 -0.138 0.000 1.111 99 I HN 0.279 nan 8.210 nan 0.000 0.433 100 G N -0.368 108.389 108.800 -0.070 0.000 2.343 100 G HA2 0.233 4.192 3.960 -0.000 0.000 0.562 100 G HA3 0.233 4.192 3.960 -0.000 0.000 0.562 100 G C 0.194 175.117 174.900 0.038 0.000 1.269 100 G CA -0.401 44.696 45.100 -0.005 0.000 1.011 100 G HN 0.756 nan 8.290 nan 0.000 0.498 101 A N -1.209 121.571 122.820 -0.066 0.000 2.826 101 A HA -0.114 4.206 4.320 -0.000 0.000 0.274 101 A C 0.727 178.109 177.584 -0.337 0.000 1.443 101 A CA 2.093 53.876 52.037 -0.423 0.000 0.833 101 A CB -1.658 17.042 19.000 -0.499 0.000 1.023 101 A HN 2.230 nan 8.150 nan 0.000 0.600 102 D N 0.107 120.415 120.400 -0.154 0.000 2.600 102 D HA 0.464 5.104 4.640 -0.000 0.000 0.226 102 D C -0.121 175.976 176.300 -0.338 0.000 1.119 102 D CA 0.740 54.570 54.000 -0.284 0.000 1.051 102 D CB -0.473 40.330 40.800 0.006 0.000 1.106 102 D HN 0.727 nan 8.370 nan 0.000 0.491 103 I N 0.573 120.858 120.570 -0.474 0.000 2.841 103 I HA 0.665 4.835 4.170 -0.000 0.000 0.298 103 I C -1.824 174.139 176.117 -0.256 0.000 1.304 103 I CA -0.570 60.542 61.300 -0.313 0.000 1.019 103 I CB 1.738 39.546 38.000 -0.320 0.000 1.282 103 I HN 0.216 nan 8.210 nan 0.000 0.432 104 A N 6.741 129.551 122.820 -0.017 0.000 2.609 104 A HA 0.847 5.167 4.320 -0.000 0.000 0.291 104 A C -2.191 175.544 177.584 0.251 0.000 1.096 104 A CA -0.600 51.528 52.037 0.151 0.000 0.684 104 A CB 1.818 20.820 19.000 0.003 0.000 1.282 104 A HN 0.626 nan 8.150 nan 0.000 0.412 105 L N 0.549 121.932 121.223 0.267 0.000 2.362 105 L HA 0.597 4.937 4.340 -0.000 0.000 0.271 105 L C -1.171 175.826 176.870 0.212 0.000 1.002 105 L CA -0.501 54.481 54.840 0.237 0.000 0.818 105 L CB 1.904 44.061 42.059 0.164 0.000 1.298 105 L HN 0.592 nan 8.230 nan 0.000 0.420 106 L N 2.790 124.138 121.223 0.210 0.000 2.316 106 L HA 0.443 4.783 4.340 -0.000 0.000 0.280 106 L C -0.224 176.613 176.870 -0.054 0.000 1.006 106 L CA -0.375 54.510 54.840 0.074 0.000 0.836 106 L CB 1.889 43.972 42.059 0.041 0.000 1.221 106 L HN 0.611 nan 8.230 nan 0.000 0.418 107 E N 4.262 124.271 120.200 -0.319 0.000 2.167 107 E HA 0.408 4.758 4.350 -0.000 0.000 0.284 107 E C -0.822 175.493 176.600 -0.475 0.000 1.016 107 E CA -0.605 55.276 56.400 -0.864 0.000 0.817 107 E CB 1.045 30.010 29.700 -1.224 0.000 1.080 107 E HN 0.491 nan 8.360 nan 0.000 0.397 108 L N 3.751 124.720 121.223 -0.422 0.000 2.453 108 L HA 0.113 4.453 4.340 -0.000 0.000 0.261 108 L C 1.439 178.181 176.870 -0.214 0.000 1.179 108 L CA -0.280 54.419 54.840 -0.236 0.000 0.813 108 L CB 0.613 42.579 42.059 -0.155 0.000 1.110 108 L HN 0.686 nan 8.230 nan 0.000 0.466 109 E N 0.469 120.582 120.200 -0.144 0.000 2.150 109 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 109 E C -0.150 176.395 176.600 -0.092 0.000 0.985 109 E CA 1.261 57.594 56.400 -0.112 0.000 0.814 109 E CB 0.390 30.037 29.700 -0.088 0.000 0.752 109 E HN 0.409 nan 8.360 nan 0.000 0.466 110 E N -0.188 119.961 120.200 -0.085 0.000 2.383 110 E HA 0.308 4.658 4.350 -0.000 0.000 0.275 110 E C -2.577 173.995 176.600 -0.046 0.000 0.918 110 E CA -2.266 54.100 56.400 -0.056 0.000 0.764 110 E CB 1.734 31.409 29.700 -0.042 0.000 1.252 110 E HN -0.006 nan 8.360 nan 0.000 0.449 111 P HA 0.161 nan 4.420 nan 0.000 0.275 111 P C -0.093 177.205 177.300 -0.003 0.000 1.228 111 P CA -0.373 62.728 63.100 0.003 0.000 0.786 111 P CB 0.844 32.559 31.700 0.024 0.000 0.927 112 V N 3.491 123.408 119.914 0.004 0.000 2.607 112 V HA 0.145 4.265 4.120 -0.000 0.000 0.289 112 V C 1.093 177.196 176.094 0.014 0.000 1.053 112 V CA -0.318 61.988 62.300 0.010 0.000 0.996 112 V CB 0.763 32.602 31.823 0.026 0.000 0.995 112 V HN 0.533 nan 8.190 nan 0.000 0.476 113 K N 4.570 124.980 120.400 0.017 0.000 2.219 113 K HA 0.301 4.621 4.320 -0.000 0.000 0.280 113 K C -0.227 176.397 176.600 0.039 0.000 1.104 113 K CA -0.438 55.862 56.287 0.021 0.000 0.925 113 K CB 0.564 33.074 32.500 0.017 0.000 1.261 113 K HN 0.674 nan 8.250 nan 0.000 0.445 114 V N 1.707 121.650 119.914 0.048 0.000 2.763 114 V HA 0.208 4.328 4.120 -0.000 0.000 0.306 114 V C 0.077 176.219 176.094 0.080 0.000 1.059 114 V CA -0.067 62.283 62.300 0.084 0.000 1.138 114 V CB 0.959 32.843 31.823 0.101 0.000 0.940 114 V HN 0.779 nan 8.190 nan 0.000 0.489 115 S N 1.864 117.635 115.700 0.118 0.000 2.732 115 S HA 0.527 4.997 4.470 -0.000 0.000 0.293 115 S C 0.986 175.686 174.600 0.166 0.000 1.159 115 S CA -0.063 58.201 58.200 0.107 0.000 0.847 115 S CB 1.182 64.444 63.200 0.104 0.000 1.169 115 S HN 1.804 nan 8.310 nan 0.000 0.501 116 S N -0.210 115.569 115.700 0.130 0.000 2.423 116 S HA -0.173 4.297 4.470 -0.000 0.000 0.231 116 S C 1.523 176.253 174.600 0.216 0.000 1.014 116 S CA 1.664 59.954 58.200 0.151 0.000 0.965 116 S CB -0.905 62.342 63.200 0.077 0.000 0.785 116 S HN 0.894 nan 8.310 nan 0.000 0.495 117 H N 0.441 119.551 119.070 0.067 0.000 2.482 117 H HA 0.452 5.007 4.556 -0.000 0.000 0.286 117 H C 0.242 175.546 175.328 -0.041 0.000 1.017 117 H CA 1.135 57.178 56.048 -0.007 0.000 1.322 117 H CB 0.424 30.176 29.762 -0.016 0.000 1.426 117 H HN 0.297 nan 8.280 nan 0.000 0.546 118 V N 3.671 123.590 119.914 0.007 0.000 2.509 118 V HA 0.347 4.467 4.120 -0.000 0.000 0.289 118 V C -1.470 174.669 176.094 0.075 0.000 1.026 118 V CA -0.434 61.824 62.300 -0.069 0.000 0.872 118 V CB 0.780 32.603 31.823 0.000 0.000 1.017 118 V HN 0.640 nan 8.190 nan 0.000 0.436 119 H N 2.397 121.489 119.070 0.036 0.000 2.942 119 H HA 0.584 5.140 4.556 -0.000 0.000 0.316 119 H C -0.438 175.021 175.328 0.218 0.000 1.323 119 H CA -0.081 56.031 56.048 0.107 0.000 1.144 119 H CB 1.590 31.413 29.762 0.101 0.000 1.866 119 H HN 0.563 nan 8.280 nan 0.000 0.545 120 T N -0.847 113.937 114.554 0.383 0.000 2.868 120 T HA 0.374 4.724 4.350 -0.000 0.000 0.292 120 T C 0.270 175.198 174.700 0.380 0.000 1.028 120 T CA -0.579 61.713 62.100 0.321 0.000 1.059 120 T CB 1.233 70.235 68.868 0.223 0.000 0.991 120 T HN 0.439 nan 8.240 nan 0.000 0.531 121 V N 1.741 121.731 119.914 0.125 0.000 2.716 121 V HA 0.539 4.659 4.120 -0.000 0.000 0.304 121 V C 0.203 176.230 176.094 -0.112 0.000 1.053 121 V CA -0.497 61.612 62.300 -0.318 0.000 0.984 121 V CB 1.806 32.957 31.823 -1.120 0.000 1.021 121 V HN 1.206 nan 8.190 nan 0.000 0.467 122 T N 7.184 121.684 114.554 -0.090 0.000 2.845 122 T HA 0.491 4.841 4.350 -0.000 0.000 0.288 122 T C -0.180 174.532 174.700 0.020 0.000 0.980 122 T CA -0.162 61.953 62.100 0.024 0.000 1.071 122 T CB 0.800 69.713 68.868 0.075 0.000 0.941 122 T HN 0.525 nan 8.240 nan 0.000 0.487 123 L N 5.391 126.657 121.223 0.071 0.000 2.350 123 L HA 0.396 4.736 4.340 -0.000 0.000 0.275 123 L C -1.592 175.351 176.870 0.122 0.000 1.099 123 L CA -2.122 52.772 54.840 0.089 0.000 0.808 123 L CB 0.644 42.760 42.059 0.095 0.000 1.149 123 L HN 0.406 nan 8.230 nan 0.000 0.442 124 P HA 0.230 nan 4.420 nan 0.000 0.272 124 P C -2.679 174.680 177.300 0.099 0.000 1.230 124 P CA -1.359 61.833 63.100 0.152 0.000 0.788 124 P CB 0.031 31.892 31.700 0.269 0.000 0.949 125 P HA 0.090 nan 4.420 nan 0.000 0.274 125 P C 0.828 178.143 177.300 0.025 0.000 1.231 125 P CA -0.031 63.091 63.100 0.038 0.000 0.790 125 P CB 0.186 31.886 31.700 0.001 0.000 0.951 126 A N 1.899 124.739 122.820 0.034 0.000 1.948 126 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 126 A C 1.965 179.541 177.584 -0.014 0.000 1.177 126 A CA 2.477 54.525 52.037 0.017 0.000 0.636 126 A CB -1.635 17.375 19.000 0.017 0.000 0.815 126 A HN 0.614 nan 8.150 nan 0.000 0.449 127 S N -0.696 114.987 115.700 -0.028 0.000 2.527 127 S HA 0.085 4.554 4.470 -0.000 0.000 0.222 127 S C 0.641 175.188 174.600 -0.089 0.000 0.985 127 S CA 0.435 58.605 58.200 -0.049 0.000 0.921 127 S CB -0.230 62.943 63.200 -0.044 0.000 0.772 127 S HN 0.508 nan 8.310 nan 0.000 0.529 128 E N 2.354 122.480 120.200 -0.122 0.000 2.465 128 E HA 0.239 4.589 4.350 -0.000 0.000 0.260 128 E C -0.487 175.913 176.600 -0.332 0.000 0.980 128 E CA 0.515 56.756 56.400 -0.266 0.000 0.927 128 E CB 0.483 29.976 29.700 -0.345 0.000 0.934 128 E HN 0.201 nan 8.360 nan 0.000 0.459 129 T N 5.243 119.567 114.554 -0.384 0.000 2.840 129 T HA 0.428 4.778 4.350 -0.000 0.000 0.287 129 T C -1.218 173.275 174.700 -0.345 0.000 0.991 129 T CA -0.681 61.260 62.100 -0.265 0.000 0.964 129 T CB -0.068 68.737 68.868 -0.106 0.000 0.954 129 T HN 0.316 nan 8.240 nan 0.000 0.438 130 F N 7.615 127.568 119.950 0.006 0.000 2.413 130 F HA 0.354 4.881 4.527 -0.000 0.000 0.359 130 F C -1.317 174.482 175.800 -0.002 0.000 1.122 130 F CA -2.072 55.928 58.000 0.001 0.000 1.160 130 F CB 0.585 39.582 39.000 -0.005 0.000 1.146 130 F HN 0.374 nan 8.300 nan 0.000 0.514 131 P HA 0.146 nan 4.420 nan 0.000 0.271 131 P C -2.732 174.611 177.300 0.071 0.000 1.218 131 P CA -1.481 61.661 63.100 0.070 0.000 0.780 131 P CB 0.409 32.131 31.700 0.036 0.000 0.901 132 P HA 0.051 nan 4.420 nan 0.000 0.262 132 P C 1.102 178.418 177.300 0.028 0.000 1.182 132 P CA 1.450 64.573 63.100 0.038 0.000 0.761 132 P CB -0.122 31.599 31.700 0.035 0.000 0.795 133 G N 2.548 111.358 108.800 0.016 0.000 2.234 133 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.235 133 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.235 133 G C 0.312 175.217 174.900 0.008 0.000 0.997 133 G CA 0.029 45.133 45.100 0.007 0.000 0.623 133 G HN 0.603 nan 8.290 nan 0.000 0.514 134 M N 2.640 122.257 119.600 0.029 0.000 2.260 134 M HA 0.379 4.859 4.480 -0.000 0.000 0.348 134 M C -2.188 174.122 176.300 0.017 0.000 1.342 134 M CA -0.903 54.424 55.300 0.044 0.000 1.040 134 M CB 0.537 33.197 32.600 0.099 0.000 1.810 134 M HN 0.004 nan 8.290 nan 0.000 0.453 135 P HA 0.212 nan 4.420 nan 0.000 0.281 135 P C -1.148 176.172 177.300 0.033 0.000 1.286 135 P CA -0.356 62.731 63.100 -0.023 0.000 0.772 135 P CB 0.444 32.153 31.700 0.016 0.000 0.862 136 c N 3.173 121.732 118.600 -0.067 0.000 3.028 136 c HA 0.654 5.224 4.570 -0.000 0.000 0.338 136 c C -0.982 173.049 174.090 -0.099 0.000 1.366 136 c CA -0.368 56.008 56.329 0.077 0.000 1.610 136 c CB 1.212 43.695 42.510 -0.045 0.000 2.063 136 c HN 0.535 nan 8.230 nan 0.000 0.463 137 W N -0.212 121.107 121.300 0.031 0.000 2.915 137 W HA 0.677 5.337 4.660 -0.000 0.000 0.337 137 W C -0.659 175.695 176.519 -0.275 0.000 1.102 137 W CA -0.556 56.719 57.345 -0.117 0.000 1.224 137 W CB 1.287 30.641 29.460 -0.177 0.000 1.416 137 W HN 0.433 nan 8.180 nan 0.000 0.503 138 V N 3.388 123.271 119.914 -0.050 0.000 2.604 138 V HA 0.859 4.979 4.120 -0.000 0.000 0.305 138 V C -0.483 175.483 176.094 -0.213 0.000 1.043 138 V CA -0.419 61.825 62.300 -0.093 0.000 0.888 138 V CB 1.715 33.576 31.823 0.062 0.000 0.995 138 V HN 0.607 nan 8.190 nan 0.000 0.429 139 T N 2.559 116.929 114.554 -0.307 0.000 2.916 139 T HA 1.000 5.350 4.350 -0.000 0.000 0.292 139 T C -0.151 174.357 174.700 -0.320 0.000 1.055 139 T CA -0.231 61.614 62.100 -0.426 0.000 1.009 139 T CB 1.762 70.169 68.868 -0.767 0.000 1.118 139 T HN 1.831 nan 8.240 nan 0.000 0.497 140 G N -0.426 108.125 108.800 -0.415 0.000 2.321 140 G HA2 0.349 4.309 3.960 -0.000 0.000 0.298 140 G HA3 0.349 4.309 3.960 -0.000 0.000 0.298 140 G C -1.326 173.342 174.900 -0.387 0.000 1.385 140 G CA -0.851 44.033 45.100 -0.360 0.000 0.856 140 G HN 0.686 nan 8.290 nan 0.000 0.584 141 W N 1.228 122.462 121.300 -0.110 0.000 3.067 141 W HA 0.424 5.084 4.660 -0.000 0.000 0.417 141 W C 0.978 177.448 176.519 -0.081 0.000 1.029 141 W CA -0.131 57.107 57.345 -0.179 0.000 1.992 141 W CB 0.911 30.073 29.460 -0.496 0.000 1.122 141 W HN 0.813 nan 8.180 nan 0.000 0.681 142 G N 0.706 109.615 108.800 0.181 0.000 2.588 142 G HA2 0.110 4.069 3.960 -0.000 0.000 0.281 142 G HA3 0.110 4.069 3.960 -0.000 0.000 0.281 142 G C -0.216 174.775 174.900 0.152 0.000 1.236 142 G CA -0.430 44.784 45.100 0.190 0.000 0.969 142 G HN -0.169 nan 8.290 nan 0.000 0.504 143 D N -0.573 119.913 120.400 0.143 0.000 2.506 143 D HA 0.031 4.671 4.640 -0.000 0.000 0.234 143 D C 1.649 178.001 176.300 0.087 0.000 1.143 143 D CA 0.124 54.195 54.000 0.119 0.000 0.871 143 D CB 1.497 42.359 40.800 0.104 0.000 1.190 143 D HN 0.213 nan 8.370 nan 0.000 0.459 144 V N -1.602 118.359 119.914 0.079 0.000 3.623 144 V HA 0.165 4.285 4.120 -0.000 0.000 0.271 144 V C 0.504 176.623 176.094 0.042 0.000 1.248 144 V CA 0.472 62.805 62.300 0.056 0.000 1.156 144 V CB -0.050 31.806 31.823 0.055 0.000 0.870 144 V HN 0.425 nan 8.190 nan 0.000 0.453 145 D N -0.676 119.751 120.400 0.046 0.000 2.755 145 D HA 0.144 4.784 4.640 -0.000 0.000 0.277 145 D C -1.285 175.039 176.300 0.040 0.000 1.261 145 D CA -0.630 53.390 54.000 0.034 0.000 0.759 145 D CB 1.245 42.062 40.800 0.029 0.000 1.279 145 D HN 0.084 nan 8.370 nan 0.000 0.420 146 N N 2.083 120.802 118.700 0.031 0.000 2.365 146 N HA 0.091 4.831 4.740 -0.000 0.000 0.265 146 N C -0.300 175.234 175.510 0.039 0.000 1.288 146 N CA 0.966 54.035 53.050 0.033 0.000 0.869 146 N CB 0.026 38.526 38.487 0.023 0.000 1.071 146 N HN 0.422 nan 8.380 nan 0.000 0.480 150 R N 1.699 122.266 120.500 0.112 0.000 2.784 150 R HA 0.214 4.554 4.340 -0.000 0.000 0.266 150 R C 0.664 177.063 176.300 0.166 0.000 1.044 150 R CA -0.470 55.724 56.100 0.156 0.000 1.151 150 R CB -0.010 30.403 30.300 0.189 0.000 1.037 150 R HN 0.522 nan 8.270 nan 0.000 0.478 151 L N 3.065 124.423 121.223 0.224 0.000 2.553 151 L HA 0.167 4.507 4.340 -0.000 0.000 0.185 151 L C -0.922 176.085 176.870 0.228 0.000 1.137 151 L CA -0.479 54.498 54.840 0.228 0.000 0.919 151 L CB -0.650 41.595 42.059 0.309 0.000 1.560 151 L HN 0.552 nan 8.230 nan 0.000 0.515 152 P HA -0.236 nan 4.420 nan 0.000 0.250 152 P C -0.500 176.843 177.300 0.072 0.000 1.217 152 P CA 0.552 63.512 63.100 -0.233 0.000 0.762 152 P CB -1.004 30.562 31.700 -0.224 0.000 0.953 153 F N -3.040 117.040 119.950 0.217 0.000 2.905 153 F HA -0.136 4.391 4.527 -0.000 0.000 0.311 153 F C -1.644 174.346 175.800 0.317 0.000 1.005 153 F CA -0.701 57.440 58.000 0.234 0.000 1.029 153 F CB -2.735 36.352 39.000 0.145 0.000 1.151 153 F HN 0.208 nan 8.300 nan 0.000 0.805 154 P HA 0.292 nan 4.420 nan 0.000 0.277 154 P C -0.046 177.324 177.300 0.116 0.000 1.240 154 P CA -0.493 62.685 63.100 0.131 0.000 0.798 154 P CB 1.721 33.436 31.700 0.024 0.000 0.979 155 L N 2.812 123.988 121.223 -0.077 0.000 2.410 155 L HA 0.191 4.531 4.340 -0.000 0.000 0.273 155 L C 0.265 176.923 176.870 -0.354 0.000 1.152 155 L CA 0.706 55.157 54.840 -0.648 0.000 0.855 155 L CB -0.258 41.394 42.059 -0.679 0.000 1.129 155 L HN 0.286 nan 8.230 nan 0.000 0.463 156 K N 4.325 124.507 120.400 -0.362 0.000 2.238 156 K HA 0.567 4.887 4.320 -0.000 0.000 0.239 156 K C -1.135 175.361 176.600 -0.173 0.000 0.987 156 K CA -0.831 55.357 56.287 -0.166 0.000 0.857 156 K CB 1.859 34.309 32.500 -0.084 0.000 1.154 156 K HN 0.754 nan 8.250 nan 0.000 0.439 157 Q N -0.788 118.994 119.800 -0.030 0.000 2.456 157 Q HA 0.746 5.086 4.340 -0.000 0.000 0.284 157 Q C -1.577 174.523 176.000 0.167 0.000 1.061 157 Q CA -1.113 54.709 55.803 0.032 0.000 0.799 157 Q CB 2.408 31.273 28.738 0.211 0.000 1.445 157 Q HN 0.288 nan 8.270 nan 0.000 0.411 158 V N 0.590 120.620 119.914 0.194 0.000 2.852 158 V HA 0.405 4.525 4.120 -0.000 0.000 0.300 158 V C -1.718 174.233 176.094 -0.239 0.000 1.205 158 V CA -0.658 61.666 62.300 0.040 0.000 0.940 158 V CB 2.250 34.059 31.823 -0.024 0.000 1.047 158 V HN 0.834 nan 8.190 nan 0.000 0.429 159 K N 5.215 125.182 120.400 -0.722 0.000 2.312 159 K HA 0.693 5.013 4.320 -0.000 0.000 0.287 159 K C -0.779 175.505 176.600 -0.526 0.000 1.062 159 K CA -0.297 55.290 56.287 -1.168 0.000 0.934 159 K CB 1.250 32.883 32.500 -1.446 0.000 1.027 159 K HN 0.846 nan 8.250 nan 0.000 0.478 160 V N 2.324 121.996 119.914 -0.404 0.000 2.656 160 V HA 0.662 4.782 4.120 -0.000 0.000 0.307 160 V C -2.648 173.332 176.094 -0.190 0.000 1.051 160 V CA -2.493 59.674 62.300 -0.221 0.000 0.893 160 V CB 1.412 33.156 31.823 -0.133 0.000 0.999 160 V HN 0.760 nan 8.190 nan 0.000 0.426 161 P HA 0.410 nan 4.420 nan 0.000 0.282 161 P C -0.470 176.786 177.300 -0.074 0.000 1.249 161 P CA -0.407 62.639 63.100 -0.091 0.000 0.806 161 P CB 1.454 33.115 31.700 -0.064 0.000 0.984 162 I N 3.242 123.777 120.570 -0.057 0.000 2.692 162 I HA 0.165 4.335 4.170 -0.000 0.000 0.284 162 I C 0.931 177.040 176.117 -0.013 0.000 1.159 162 I CA 0.125 61.398 61.300 -0.046 0.000 1.423 162 I CB 0.032 38.029 38.000 -0.004 0.000 1.380 162 I HN 0.474 nan 8.210 nan 0.000 0.580 163 M N 5.429 125.026 119.600 -0.005 0.000 2.393 163 M HA 0.301 4.781 4.480 -0.000 0.000 0.316 163 M C -0.016 176.302 176.300 0.030 0.000 1.087 163 M CA -0.592 54.716 55.300 0.014 0.000 0.937 163 M CB 1.668 34.276 32.600 0.014 0.000 1.668 163 M HN 0.570 nan 8.290 nan 0.000 0.438 164 E N 3.313 123.538 120.200 0.043 0.000 2.452 164 E HA -0.104 4.246 4.350 -0.000 0.000 0.261 164 E C 0.346 176.986 176.600 0.066 0.000 0.987 164 E CA 0.063 56.500 56.400 0.062 0.000 0.926 164 E CB 0.654 30.400 29.700 0.076 0.000 0.934 164 E HN 0.861 nan 8.360 nan 0.000 0.452 165 N N 3.368 122.111 118.700 0.073 0.000 2.037 165 N HA -0.303 4.437 4.740 -0.000 0.000 0.196 165 N C 1.685 177.243 175.510 0.081 0.000 1.034 165 N CA 2.064 55.153 53.050 0.065 0.000 0.861 165 N CB -0.272 38.259 38.487 0.072 0.000 1.039 165 N HN 0.664 nan 8.380 nan 0.000 0.427 166 H N 0.603 119.687 119.070 0.023 0.000 2.319 166 H HA -0.016 4.540 4.556 -0.000 0.000 0.299 166 H C 2.150 177.496 175.328 0.030 0.000 1.092 166 H CA 1.800 57.863 56.048 0.025 0.000 1.302 166 H CB -0.201 29.575 29.762 0.023 0.000 1.373 166 H HN 0.192 nan 8.280 nan 0.000 0.497 167 I N -0.194 120.387 120.570 0.018 0.000 2.226 167 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 167 I C 2.950 179.043 176.117 -0.039 0.000 1.100 167 I CA 1.088 62.368 61.300 -0.033 0.000 1.374 167 I CB -1.568 36.453 38.000 0.035 0.000 1.057 167 I HN 0.502 nan 8.210 nan 0.000 0.413 168 c N 1.170 119.770 118.600 -0.001 0.000 2.432 168 c HA -0.232 4.338 4.570 -0.000 0.000 0.277 168 c C 2.692 176.815 174.090 0.056 0.000 1.249 168 c CA 1.687 58.038 56.329 0.038 0.000 1.725 168 c CB -1.006 41.510 42.510 0.010 0.000 2.028 168 c HN 0.563 nan 8.230 nan 0.000 0.477 169 D N 0.203 120.586 120.400 -0.028 0.000 2.117 169 D HA -0.067 4.572 4.640 -0.000 0.000 0.197 169 D C 2.215 178.504 176.300 -0.018 0.000 0.987 169 D CA 1.812 55.795 54.000 -0.028 0.000 0.829 169 D CB -0.184 40.584 40.800 -0.053 0.000 0.961 169 D HN 0.543 nan 8.370 nan 0.000 0.460 170 A N 0.472 123.217 122.820 -0.126 0.000 1.877 170 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 170 A C 2.148 179.719 177.584 -0.023 0.000 1.186 170 A CA 1.598 53.565 52.037 -0.117 0.000 0.620 170 A CB -0.505 18.372 19.000 -0.204 0.000 0.822 170 A HN 0.197 nan 8.150 nan 0.000 0.443 171 K N -1.658 118.744 120.400 0.004 0.000 2.063 171 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 171 K C 1.870 178.465 176.600 -0.008 0.000 1.048 171 K CA 1.841 58.127 56.287 -0.002 0.000 0.928 171 K CB -0.392 32.108 32.500 0.001 0.000 0.713 171 K HN 0.578 nan 8.250 nan 0.000 0.442 172 Y N 1.225 121.493 120.300 -0.055 0.000 2.079 172 Y HA -0.170 4.380 4.550 -0.000 0.000 0.267 172 Y C 0.882 176.774 175.900 -0.013 0.000 1.104 172 Y CA 0.836 58.916 58.100 -0.034 0.000 1.086 172 Y CB -0.456 37.987 38.460 -0.029 0.000 0.989 172 Y HN -0.288 nan 8.280 nan 0.000 0.477 173 V N 2.382 122.315 119.914 0.033 0.000 3.914 173 V HA -0.298 3.822 4.120 -0.000 0.000 0.523 173 V C -0.106 176.009 176.094 0.036 0.000 0.683 173 V CA -0.226 62.092 62.300 0.030 0.000 2.047 173 V CB -0.645 31.194 31.823 0.027 0.000 2.437 173 V HN 0.307 nan 8.190 nan 0.000 0.515 174 R N 5.032 125.553 120.500 0.035 0.000 2.522 174 R HA 0.315 4.655 4.340 -0.000 0.000 0.284 174 R C 0.977 177.303 176.300 0.042 0.000 1.032 174 R CA 0.110 56.233 56.100 0.037 0.000 1.049 174 R CB 0.365 30.685 30.300 0.034 0.000 0.956 174 R HN 0.748 nan 8.270 nan 0.000 0.422 175 I N 1.103 121.703 120.570 0.051 0.000 3.366 175 I HA 0.009 4.178 4.170 -0.000 0.000 0.267 175 I C 0.279 176.449 176.117 0.087 0.000 1.149 175 I CA 0.381 61.731 61.300 0.083 0.000 1.436 175 I CB 0.418 38.484 38.000 0.111 0.000 1.379 175 I HN 0.117 nan 8.210 nan 0.000 0.460 176 V N 3.690 123.604 119.914 -0.001 0.000 2.385 176 V HA 0.278 4.397 4.120 -0.000 0.000 0.269 176 V C 0.153 176.256 176.094 0.016 0.000 1.043 176 V CA -0.439 61.844 62.300 -0.028 0.000 0.906 176 V CB 0.657 32.393 31.823 -0.145 0.000 0.995 176 V HN 0.229 nan 8.190 nan 0.000 0.467 177 R N 2.567 123.089 120.500 0.037 0.000 2.549 177 R HA 0.339 4.679 4.340 -0.000 0.000 0.259 177 R C 0.484 176.773 176.300 -0.018 0.000 1.095 177 R CA -0.883 55.221 56.100 0.007 0.000 1.148 177 R CB 0.717 31.010 30.300 -0.012 0.000 1.181 177 R HN 0.552 nan 8.270 nan 0.000 0.571 178 D N 1.130 121.513 120.400 -0.028 0.000 2.309 178 D HA -0.130 4.509 4.640 -0.000 0.000 0.212 178 D C 0.694 176.915 176.300 -0.132 0.000 0.968 178 D CA 1.260 55.252 54.000 -0.013 0.000 0.882 178 D CB -0.037 40.802 40.800 0.065 0.000 0.918 178 D HN 0.535 nan 8.370 nan 0.000 0.503 179 D N -0.680 119.482 120.400 -0.395 0.000 2.342 179 D HA -0.009 4.631 4.640 -0.000 0.000 0.221 179 D C 0.647 176.840 176.300 -0.178 0.000 1.101 179 D CA -0.032 53.535 54.000 -0.720 0.000 0.837 179 D CB -0.007 40.009 40.800 -1.307 0.000 0.938 179 D HN 0.135 nan 8.370 nan 0.000 0.508 180 M N 0.316 119.885 119.600 -0.053 0.000 2.705 180 M HA 0.540 5.020 4.480 -0.000 0.000 0.311 180 M C -0.835 175.495 176.300 0.051 0.000 1.214 180 M CA -1.062 54.265 55.300 0.045 0.000 0.920 180 M CB 3.121 35.765 32.600 0.072 0.000 1.687 180 M HN -0.067 nan 8.290 nan 0.000 0.481 181 L N 0.196 121.465 121.223 0.077 0.000 2.434 181 L HA 0.743 5.083 4.340 -0.000 0.000 0.260 181 L C -1.872 175.052 176.870 0.090 0.000 0.983 181 L CA -0.420 54.459 54.840 0.064 0.000 0.820 181 L CB 2.053 44.142 42.059 0.049 0.000 1.361 181 L HN 0.865 nan 8.230 nan 0.000 0.410 182 c N 2.927 121.554 118.600 0.045 0.000 2.779 182 c HA 1.049 5.619 4.570 -0.000 0.000 0.314 182 c C 0.004 174.112 174.090 0.030 0.000 1.231 182 c CA -0.340 56.034 56.329 0.075 0.000 1.652 182 c CB 1.097 43.616 42.510 0.015 0.000 2.198 182 c HN 1.004 nan 8.230 nan 0.000 0.483 183 A N 0.890 123.765 122.820 0.092 0.000 2.601 183 A HA 0.950 5.270 4.320 -0.000 0.000 0.291 183 A C -0.420 177.203 177.584 0.064 0.000 1.075 183 A CA 0.373 52.416 52.037 0.011 0.000 0.671 183 A CB 0.851 19.760 19.000 -0.152 0.000 1.277 183 A HN 2.780 nan 8.150 nan 0.000 0.417 184 G N 0.315 109.115 108.800 0.001 0.000 2.612 184 G HA2 0.441 4.401 3.960 -0.000 0.000 0.686 184 G HA3 0.441 4.401 3.960 -0.000 0.000 0.686 184 G C -0.887 174.005 174.900 -0.014 0.000 1.274 184 G CA 0.353 45.451 45.100 -0.004 0.000 0.849 184 G HN 2.499 nan 8.290 nan 0.000 0.595 185 N N -3.149 115.536 118.700 -0.025 0.000 3.506 185 N HA 0.678 5.417 4.740 -0.000 0.000 0.331 185 N C 1.098 176.589 175.510 -0.031 0.000 1.631 185 N CA 0.496 53.528 53.050 -0.029 0.000 0.786 185 N CB 0.193 38.660 38.487 -0.033 0.000 2.023 185 N HN 1.143 nan 8.380 nan 0.000 0.621 186 T N -3.290 111.245 114.554 -0.033 0.000 3.163 186 T HA 0.179 4.529 4.350 -0.000 0.000 0.260 186 T C 1.047 175.732 174.700 -0.025 0.000 1.156 186 T CA 0.766 62.847 62.100 -0.031 0.000 1.072 186 T CB -0.196 68.653 68.868 -0.032 0.000 0.937 186 T HN 0.440 nan 8.240 nan 0.000 0.528 187 R N -0.030 120.454 120.500 -0.026 0.000 2.225 187 R HA 0.348 4.688 4.340 -0.000 0.000 0.194 187 R C 0.341 176.626 176.300 -0.024 0.000 0.949 187 R CA 0.067 56.153 56.100 -0.022 0.000 1.088 187 R CB 0.650 30.935 30.300 -0.024 0.000 1.106 187 R HN 0.236 nan 8.270 nan 0.000 0.566 188 R N 0.696 121.176 120.500 -0.033 0.000 2.480 188 R HA 0.362 4.702 4.340 -0.000 0.000 0.306 188 R C -1.461 174.823 176.300 -0.027 0.000 0.958 188 R CA -0.635 55.442 56.100 -0.038 0.000 0.861 188 R CB 1.862 32.121 30.300 -0.069 0.000 1.171 188 R HN -0.096 nan 8.270 nan 0.000 0.445 189 D N 0.331 120.723 120.400 -0.014 0.000 2.725 189 D HA 0.157 4.797 4.640 -0.000 0.000 0.292 189 D C -0.916 175.388 176.300 0.007 0.000 1.288 189 D CA -0.304 53.697 54.000 0.003 0.000 0.784 189 D CB 1.675 42.470 40.800 -0.008 0.000 1.308 189 D HN 0.408 nan 8.370 nan 0.000 0.429 190 S N -0.475 115.226 115.700 0.003 0.000 2.707 190 S HA 0.816 5.286 4.470 -0.000 0.000 0.276 190 S C -0.073 174.516 174.600 -0.019 0.000 1.179 190 S CA -0.454 57.737 58.200 -0.015 0.000 0.992 190 S CB 1.507 64.661 63.200 -0.076 0.000 1.030 190 S HN 0.727 nan 8.310 nan 0.000 0.554 191 c N -0.568 118.034 118.600 0.003 0.000 3.295 191 c HA 0.506 5.076 4.570 -0.000 0.000 0.341 191 c C -1.311 172.816 174.090 0.062 0.000 1.418 191 c CA -0.487 55.858 56.329 0.027 0.000 1.240 191 c CB 0.944 43.477 42.510 0.039 0.000 1.562 191 c HN 1.042 nan 8.230 nan 0.000 0.457 192 Q N 0.800 120.648 119.800 0.080 0.000 2.304 192 Q HA 0.382 4.722 4.340 -0.000 0.000 0.315 192 Q C 1.108 177.199 176.000 0.151 0.000 1.075 192 Q CA 2.483 58.355 55.803 0.115 0.000 0.988 192 Q CB 0.136 28.941 28.738 0.110 0.000 1.146 192 Q HN 1.619 nan 8.270 nan 0.000 0.383 193 G N 2.547 111.455 108.800 0.181 0.000 2.234 193 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.235 193 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.235 193 G C 0.499 175.562 174.900 0.273 0.000 0.997 193 G CA 0.190 45.438 45.100 0.247 0.000 0.623 193 G HN 0.653 nan 8.290 nan 0.000 0.514 194 D N 0.949 121.451 120.400 0.170 0.000 2.354 194 D HA 0.204 4.844 4.640 -0.000 0.000 0.209 194 D C 1.312 177.661 176.300 0.083 0.000 1.015 194 D CA 0.635 54.710 54.000 0.124 0.000 0.867 194 D CB 0.177 41.010 40.800 0.055 0.000 0.933 194 D HN 0.358 nan 8.370 nan 0.000 0.520 195 S N -0.389 115.365 115.700 0.091 0.000 2.561 195 S HA 0.263 4.733 4.470 -0.000 0.000 0.294 195 S C 1.582 176.169 174.600 -0.023 0.000 1.294 195 S CA 0.881 59.126 58.200 0.075 0.000 1.055 195 S CB 0.891 64.213 63.200 0.204 0.000 0.819 195 S HN 0.480 nan 8.310 nan 0.000 0.503 196 G N 2.052 110.830 108.800 -0.037 0.000 2.253 196 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.251 196 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.251 196 G C 0.463 175.366 174.900 0.005 0.000 0.998 196 G CA 0.041 45.105 45.100 -0.061 0.000 0.621 196 G HN 1.144 nan 8.290 nan 0.000 0.524 197 G N 0.891 109.710 108.800 0.032 0.000 2.651 197 G HA2 0.578 4.538 3.960 -0.000 0.000 0.260 197 G HA3 0.578 4.538 3.960 -0.000 0.000 0.260 197 G C -1.965 172.976 174.900 0.069 0.000 1.216 197 G CA -0.105 45.026 45.100 0.052 0.000 0.913 197 G HN 0.420 nan 8.290 nan 0.000 0.535 198 P HA 0.366 nan 4.420 nan 0.000 0.287 198 P C -1.204 176.099 177.300 0.005 0.000 1.270 198 P CA -0.678 62.442 63.100 0.033 0.000 0.844 198 P CB 2.150 33.862 31.700 0.020 0.000 1.068 199 L N 4.392 125.587 121.223 -0.046 0.000 2.345 199 L HA 0.432 4.772 4.340 -0.000 0.000 0.274 199 L C -0.767 176.004 176.870 -0.164 0.000 0.999 199 L CA -0.817 53.922 54.840 -0.168 0.000 0.849 199 L CB 1.048 42.810 42.059 -0.494 0.000 1.220 199 L HN 0.211 nan 8.230 nan 0.000 0.422 200 V N 1.682 121.571 119.914 -0.042 0.000 2.581 200 V HA 0.781 4.901 4.120 -0.000 0.000 0.303 200 V C -0.442 175.873 176.094 0.369 0.000 1.041 200 V CA -0.603 61.764 62.300 0.111 0.000 0.907 200 V CB 1.322 33.266 31.823 0.202 0.000 0.994 200 V HN 0.838 nan 8.190 nan 0.000 0.442 201 c N 3.884 122.687 118.600 0.339 0.000 2.396 201 c HA 0.569 5.139 4.570 -0.000 0.000 0.321 201 c C 0.011 174.258 174.090 0.263 0.000 1.233 201 c CA -0.894 55.643 56.329 0.346 0.000 1.440 201 c CB 1.036 43.630 42.510 0.138 0.000 2.110 201 c HN 1.072 nan 8.230 nan 0.000 0.473 202 K N 2.504 122.823 120.400 -0.135 0.000 2.292 202 K HA 0.424 4.744 4.320 -0.000 0.000 0.290 202 K C -0.733 175.762 176.600 -0.176 0.000 1.083 202 K CA -0.052 55.910 56.287 -0.541 0.000 0.918 202 K CB 0.309 32.063 32.500 -1.244 0.000 1.089 202 K HN 0.621 nan 8.250 nan 0.000 0.473 203 V N 6.135 126.020 119.914 -0.048 0.000 2.364 203 V HA 0.062 4.182 4.120 -0.000 0.000 0.272 203 V C 0.806 176.870 176.094 -0.050 0.000 1.036 203 V CA -0.262 62.036 62.300 -0.004 0.000 0.880 203 V CB 0.438 32.287 31.823 0.043 0.000 0.991 203 V HN 1.149 nan 8.190 nan 0.000 0.460 204 N N 4.649 123.318 118.700 -0.052 0.000 3.084 204 N HA -0.226 4.514 4.740 -0.000 0.000 0.197 204 N C 1.162 176.625 175.510 -0.079 0.000 0.452 204 N CA 2.394 55.414 53.050 -0.051 0.000 1.891 204 N CB -1.524 36.941 38.487 -0.036 0.000 1.456 204 N HN 0.897 nan 8.380 nan 0.000 0.380 205 G N -1.308 107.447 108.800 -0.075 0.000 4.110 205 G HA2 0.463 4.423 3.960 -0.000 0.000 0.292 205 G HA3 0.463 4.423 3.960 -0.000 0.000 0.292 205 G C -0.877 173.962 174.900 -0.101 0.000 1.020 205 G CA 0.657 45.700 45.100 -0.095 0.000 0.808 205 G HN 0.599 nan 8.290 nan 0.000 0.474 206 T N -0.234 114.258 114.554 -0.103 0.000 2.893 206 T HA 0.390 4.740 4.350 -0.000 0.000 0.293 206 T C -1.152 173.529 174.700 -0.031 0.000 1.027 206 T CA -0.588 61.496 62.100 -0.027 0.000 0.988 206 T CB 1.727 70.622 68.868 0.046 0.000 1.043 206 T HN 0.219 nan 8.240 nan 0.000 0.461 207 W N 2.589 123.969 121.300 0.132 0.000 2.345 207 W HA 0.570 5.230 4.660 -0.000 0.000 0.308 207 W C -0.345 176.175 176.519 0.003 0.000 1.273 207 W CA -0.728 56.690 57.345 0.121 0.000 1.243 207 W CB 0.420 30.014 29.460 0.222 0.000 1.260 207 W HN 0.288 nan 8.180 nan 0.000 0.509 208 L N 3.062 124.456 121.223 0.285 0.000 2.346 208 L HA 0.343 4.682 4.340 -0.000 0.000 0.276 208 L C 0.081 177.001 176.870 0.083 0.000 1.006 208 L CA -1.208 53.743 54.840 0.186 0.000 0.817 208 L CB 1.819 44.071 42.059 0.323 0.000 1.272 208 L HN 0.332 nan 8.230 nan 0.000 0.421 209 Q N 1.607 121.390 119.800 -0.029 0.000 2.344 209 Q HA 0.291 4.631 4.340 -0.000 0.000 0.253 209 Q C 0.475 176.419 176.000 -0.094 0.000 1.050 209 Q CA -0.077 55.660 55.803 -0.110 0.000 0.912 209 Q CB 1.546 30.199 28.738 -0.142 0.000 1.258 209 Q HN 0.852 nan 8.270 nan 0.000 0.443 210 A N 3.463 126.080 122.820 -0.339 0.000 1.975 210 A HA 0.311 4.630 4.320 -0.000 0.000 0.215 210 A C 0.780 178.227 177.584 -0.227 0.000 1.170 210 A CA 1.071 52.772 52.037 -0.559 0.000 0.656 210 A CB 0.249 18.355 19.000 -1.491 0.000 0.821 210 A HN 0.743 nan 8.150 nan 0.000 0.449 211 G N -2.323 106.364 108.800 -0.189 0.000 2.727 211 G HA2 0.504 4.464 3.960 -0.000 0.000 0.289 211 G HA3 0.504 4.464 3.960 -0.000 0.000 0.289 211 G C -1.751 173.211 174.900 0.103 0.000 1.418 211 G CA -0.276 44.811 45.100 -0.022 0.000 0.818 211 G HN 0.319 nan 8.290 nan 0.000 0.486 212 V N 0.584 120.630 119.914 0.220 0.000 2.483 212 V HA 0.335 4.455 4.120 -0.000 0.000 0.297 212 V C 0.277 176.503 176.094 0.220 0.000 1.027 212 V CA -0.717 61.697 62.300 0.190 0.000 0.855 212 V CB 1.563 33.451 31.823 0.108 0.000 0.995 212 V HN 0.636 nan 8.190 nan 0.000 0.424 213 V N 4.211 124.215 119.914 0.150 0.000 2.506 213 V HA 0.008 4.128 4.120 -0.000 0.000 0.296 213 V C 1.232 177.309 176.094 -0.029 0.000 1.004 213 V CA 1.523 63.733 62.300 -0.151 0.000 1.150 213 V CB 0.750 32.512 31.823 -0.102 0.000 0.911 213 V HN 1.094 nan 8.190 nan 0.000 0.476 214 S N 5.384 121.045 115.700 -0.065 0.000 3.066 214 S HA 0.311 4.781 4.470 -0.000 0.000 0.235 214 S C 0.076 174.834 174.600 0.263 0.000 0.995 214 S CA 0.225 58.546 58.200 0.202 0.000 0.835 214 S CB 0.492 63.867 63.200 0.293 0.000 0.814 214 S HN 0.900 nan 8.310 nan 0.000 0.594 215 W N -0.313 120.896 121.300 -0.152 0.000 2.826 215 W HA 0.606 5.266 4.660 -0.000 0.000 0.410 215 W C -0.465 175.993 176.519 -0.102 0.000 1.128 215 W CA -0.369 56.890 57.345 -0.144 0.000 1.176 215 W CB 0.195 29.563 29.460 -0.152 0.000 1.475 215 W HN 0.620 nan 8.180 nan 0.000 0.588 216 G N 0.056 108.883 108.800 0.044 0.000 2.322 216 G HA2 0.357 4.317 3.960 -0.000 0.000 0.295 216 G HA3 0.357 4.317 3.960 -0.000 0.000 0.295 216 G C -2.214 172.789 174.900 0.172 0.000 1.369 216 G CA -0.830 44.201 45.100 -0.115 0.000 0.821 216 G HN 0.690 nan 8.290 nan 0.000 0.536 220 c N 0.632 119.230 118.600 -0.003 0.000 2.808 220 c HA 0.779 5.349 4.570 -0.000 0.000 0.261 220 c C 0.000 174.080 174.090 -0.017 0.000 1.574 220 c CA -0.255 56.069 56.329 -0.008 0.000 1.611 220 c CB -1.513 41.001 42.510 0.007 0.000 2.726 220 c HN 0.843 nan 8.230 nan 0.000 0.528 221 Q N 0.775 120.541 119.800 -0.056 0.000 2.837 221 Q HA 0.156 4.496 4.340 -0.000 0.000 0.239 221 Q C -3.147 172.795 176.000 -0.097 0.000 1.001 221 Q CA -0.718 55.042 55.803 -0.072 0.000 0.960 221 Q CB 1.125 29.814 28.738 -0.082 0.000 1.923 221 Q HN 0.061 nan 8.270 nan 0.000 0.471 222 P HA 0.023 nan 4.420 nan 0.000 0.261 222 P C -0.732 176.487 177.300 -0.134 0.000 1.173 222 P CA 0.685 63.732 63.100 -0.088 0.000 0.760 222 P CB 0.285 31.944 31.700 -0.068 0.000 0.783 223 N N 1.634 120.256 118.700 -0.130 0.000 2.714 223 N HA -0.196 4.543 4.740 -0.000 0.000 0.250 223 N C -0.522 174.780 175.510 -0.347 0.000 1.117 223 N CA 0.939 53.885 53.050 -0.172 0.000 0.719 223 N CB -0.752 37.645 38.487 -0.149 0.000 1.081 223 N HN 0.494 nan 8.380 nan 0.000 0.557 224 R N -0.532 119.761 120.500 -0.344 0.000 2.655 224 R HA 0.257 4.596 4.340 -0.000 0.000 0.261 224 R C -2.477 173.720 176.300 -0.172 0.000 1.624 224 R CA -1.032 54.712 56.100 -0.593 0.000 1.655 224 R CB 1.307 31.291 30.300 -0.527 0.000 1.356 224 R HN 0.132 nan 8.270 nan 0.000 0.684 225 P HA 0.052 nan 4.420 nan 0.000 0.272 225 P C 0.498 177.832 177.300 0.057 0.000 1.230 225 P CA -0.049 63.084 63.100 0.054 0.000 0.788 225 P CB 0.866 32.605 31.700 0.066 0.000 0.949 226 G N 1.341 110.145 108.800 0.006 0.000 2.441 226 G HA2 0.376 4.336 3.960 -0.000 0.000 0.243 226 G HA3 0.376 4.336 3.960 -0.000 0.000 0.243 226 G C -0.215 174.591 174.900 -0.156 0.000 1.281 226 G CA -0.483 44.548 45.100 -0.114 0.000 0.854 226 G HN 0.402 nan 8.290 nan 0.000 0.560 227 I N 1.225 121.521 120.570 -0.456 0.000 2.404 227 I HA 0.379 4.548 4.170 -0.000 0.000 0.293 227 I C -0.869 175.022 176.117 -0.377 0.000 0.992 227 I CA -0.702 60.334 61.300 -0.440 0.000 1.149 227 I CB 1.691 39.068 38.000 -1.037 0.000 1.315 227 I HN 0.356 nan 8.210 nan 0.000 0.446 228 Y N 2.404 122.640 120.300 -0.107 0.000 2.562 228 Y HA 0.433 4.982 4.550 -0.000 0.000 0.343 228 Y C 0.424 176.347 175.900 0.038 0.000 1.025 228 Y CA -1.146 56.946 58.100 -0.014 0.000 1.082 228 Y CB 1.626 40.066 38.460 -0.032 0.000 1.264 228 Y HN 0.347 nan 8.280 nan 0.000 0.478 229 T N 2.421 117.113 114.554 0.230 0.000 2.832 229 T HA 0.212 4.561 4.350 -0.000 0.000 0.296 229 T C 0.075 174.896 174.700 0.202 0.000 0.968 229 T CA -0.600 61.616 62.100 0.194 0.000 1.107 229 T CB 0.148 69.105 68.868 0.149 0.000 0.916 229 T HN 0.381 nan 8.240 nan 0.000 0.517 230 R N 3.614 124.228 120.500 0.189 0.000 2.288 230 R HA 0.187 4.527 4.340 -0.000 0.000 0.330 230 R C 1.091 177.541 176.300 0.250 0.000 1.069 230 R CA -0.270 55.940 56.100 0.183 0.000 0.941 230 R CB 0.030 30.425 30.300 0.159 0.000 0.998 230 R HN 0.517 nan 8.270 nan 0.000 0.452 231 V N 3.305 123.347 119.914 0.212 0.000 2.282 231 V HA -0.319 3.801 4.120 -0.000 0.000 0.249 231 V C 2.396 178.623 176.094 0.221 0.000 1.057 231 V CA 2.502 64.938 62.300 0.225 0.000 1.032 231 V CB -0.758 31.159 31.823 0.157 0.000 0.645 231 V HN 0.961 nan 8.190 nan 0.000 0.447 232 T N -2.216 112.459 114.554 0.201 0.000 2.849 232 T HA -0.312 4.038 4.350 -0.000 0.000 0.270 232 T C 1.803 176.550 174.700 0.078 0.000 1.066 232 T CA 1.913 64.095 62.100 0.136 0.000 1.130 232 T CB -0.654 68.289 68.868 0.125 0.000 0.864 232 T HN 0.509 nan 8.240 nan 0.000 0.481 233 Y N 1.195 121.468 120.300 -0.046 0.000 2.293 233 Y HA 0.026 4.576 4.550 -0.000 0.000 0.291 233 Y C 0.982 176.630 175.900 -0.419 0.000 1.137 233 Y CA 0.630 58.570 58.100 -0.268 0.000 1.202 233 Y CB -0.065 38.151 38.460 -0.407 0.000 0.990 233 Y HN 0.285 nan 8.280 nan 0.000 0.537 234 Y N -1.558 118.911 120.300 0.281 0.000 2.681 234 Y HA 0.153 4.703 4.550 -0.000 0.000 0.267 234 Y C 1.305 177.346 175.900 0.236 0.000 1.166 234 Y CA -0.637 57.639 58.100 0.293 0.000 1.209 234 Y CB -0.038 38.614 38.460 0.320 0.000 1.161 234 Y HN 0.045 nan 8.280 nan 0.000 0.534 235 L N 0.415 121.746 121.223 0.180 0.000 2.042 235 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 235 L C 1.737 178.613 176.870 0.011 0.000 1.076 235 L CA 1.859 56.705 54.840 0.011 0.000 0.749 235 L CB -0.452 41.606 42.059 -0.003 0.000 0.893 235 L HN 0.219 nan 8.230 nan 0.000 0.432 236 D N -1.914 118.562 120.400 0.127 0.000 2.117 236 D HA -0.266 4.374 4.640 -0.000 0.000 0.197 236 D C 1.880 178.311 176.300 0.217 0.000 0.987 236 D CA 1.323 55.417 54.000 0.158 0.000 0.829 236 D CB -0.352 40.529 40.800 0.136 0.000 0.961 236 D HN 0.520 nan 8.370 nan 0.000 0.460 237 W N 1.776 123.160 121.300 0.141 0.000 2.358 237 W HA -0.095 4.565 4.660 -0.000 0.000 0.303 237 W C 2.121 178.725 176.519 0.140 0.000 1.208 237 W CA 1.058 58.490 57.345 0.145 0.000 1.274 237 W CB -0.405 29.208 29.460 0.255 0.000 1.138 237 W HN -0.144 nan 8.180 nan 0.000 0.515 238 I N -0.438 120.232 120.570 0.165 0.000 2.127 238 I HA -0.367 3.803 4.170 -0.000 0.000 0.241 238 I C 1.980 177.968 176.117 -0.215 0.000 1.075 238 I CA 1.922 63.146 61.300 -0.127 0.000 1.334 238 I CB -1.037 36.922 38.000 -0.069 0.000 1.040 238 I HN 0.007 nan 8.210 nan 0.000 0.405 239 H N -1.025 117.987 119.070 -0.098 0.000 2.567 239 H HA -0.132 4.424 4.556 -0.000 0.000 0.276 239 H C 1.876 177.061 175.328 -0.239 0.000 1.016 239 H CA 0.134 56.086 56.048 -0.160 0.000 1.186 239 H CB -0.040 29.672 29.762 -0.083 0.000 1.351 239 H HN 0.345 nan 8.280 nan 0.000 0.605 240 H N -0.568 118.312 119.070 -0.317 0.000 2.512 240 H HA -0.076 4.479 4.556 -0.000 0.000 0.279 240 H C 0.591 175.447 175.328 -0.788 0.000 0.999 240 H CA 1.185 56.904 56.048 -0.548 0.000 1.283 240 H CB 0.459 29.791 29.762 -0.717 0.000 1.421 240 H HN 0.445 nan 8.280 nan 0.000 0.554 241 Y N -1.040 119.041 120.300 -0.365 0.000 2.585 241 Y HA 0.192 4.742 4.550 -0.000 0.000 0.272 241 Y C 0.809 176.177 175.900 -0.885 0.000 1.119 241 Y CA -0.084 57.682 58.100 -0.555 0.000 1.255 241 Y CB 0.903 38.918 38.460 -0.741 0.000 1.284 241 Y HN -0.174 nan 8.280 nan 0.000 0.499 242 V N 3.711 123.196 119.914 -0.715 0.000 2.364 242 V HA 0.284 4.404 4.120 -0.000 0.000 0.272 242 V C -2.325 173.525 176.094 -0.406 0.000 1.036 242 V CA -2.293 59.499 62.300 -0.847 0.000 0.880 242 V CB 0.764 32.192 31.823 -0.659 0.000 0.991 242 V HN -0.062 nan 8.190 nan 0.000 0.460 243 P HA 0.088 nan 4.420 nan 0.000 0.264 243 P C -0.030 177.214 177.300 -0.093 0.000 1.193 243 P CA 0.198 63.183 63.100 -0.192 0.000 0.763 243 P CB 0.590 32.222 31.700 -0.112 0.000 0.810 244 K N 0.000 120.320 120.400 -0.134 0.000 2.780 244 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 244 K CA 0.000 56.192 56.287 -0.159 0.000 0.838 244 K CB 0.000 32.268 32.500 -0.387 0.000 1.064 244 K HN 0.000 nan 8.250 nan 0.000 0.543