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 1rz0_1_E DATA FIRST_RESID 2 DATA SEQUENCE DDRLFRNAXG KFATGVTVIT TELNGAVHGX TANAFXSVSL NPKLVLVSIG DATA SEQUENCE EKAKXLEKIQ QSKKYAVNIL SQDQKVLSXN FAGQLEKPVD VQFEELGGLP DATA SEQUENCE VIKDALAQIS CQVVNEVQAG DHTLFIGEVT DIKITEQDPL LFFSGKYHQL DATA SEQUENCE AQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.337 176.300 0.062 0.000 2.045 2 D CA 0.000 54.017 54.000 0.028 0.000 0.868 2 D CB 0.000 40.813 40.800 0.022 0.000 0.688 3 D N -0.181 120.253 120.400 0.056 0.000 2.117 3 D HA -0.059 4.581 4.640 -0.000 0.000 0.198 3 D C 1.989 178.372 176.300 0.138 0.000 0.982 3 D CA 1.331 55.390 54.000 0.097 0.000 0.828 3 D CB -0.182 40.656 40.800 0.063 0.000 0.967 3 D HN 0.334 nan 8.370 nan 0.000 0.464 4 R N 0.071 120.622 120.500 0.084 0.000 2.083 4 R HA -0.132 4.208 4.340 -0.000 0.000 0.237 4 R C 2.189 178.525 176.300 0.060 0.000 1.137 4 R CA 0.918 57.055 56.100 0.062 0.000 0.951 4 R CB -0.420 29.901 30.300 0.035 0.000 0.851 4 R HN 0.126 nan 8.270 nan 0.000 0.434 5 L N 0.132 121.398 121.223 0.071 0.000 2.046 5 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 5 L C 1.953 178.873 176.870 0.083 0.000 1.077 5 L CA 1.651 56.526 54.840 0.060 0.000 0.747 5 L CB -0.721 41.374 42.059 0.061 0.000 0.896 5 L HN 0.212 nan 8.230 nan 0.000 0.432 6 F N 0.430 120.376 119.950 -0.007 0.000 2.069 6 F HA -0.231 4.296 4.527 0.000 0.000 0.298 6 F C 2.614 178.410 175.800 -0.006 0.000 1.113 6 F CA 1.844 59.840 58.000 -0.007 0.000 1.214 6 F CB -0.305 38.691 39.000 -0.006 0.000 0.978 6 F HN -0.003 nan 8.300 nan 0.000 0.474 7 R N 0.086 120.597 120.500 0.019 0.000 2.081 7 R HA -0.172 4.168 4.340 -0.000 0.000 0.235 7 R C 1.978 178.198 176.300 -0.132 0.000 1.131 7 R CA 1.443 57.497 56.100 -0.076 0.000 0.960 7 R CB -0.609 29.720 30.300 0.048 0.000 0.856 7 R HN 0.329 nan 8.270 nan 0.000 0.436 8 N N 0.748 119.394 118.700 -0.091 0.000 2.104 8 N HA -0.104 4.636 4.740 -0.000 0.000 0.190 8 N C 0.801 176.220 175.510 -0.150 0.000 1.024 8 N CA 1.181 54.163 53.050 -0.114 0.000 0.853 8 N CB -0.411 38.031 38.487 -0.074 0.000 1.008 8 N HN 0.188 nan 8.380 nan 0.000 0.424 12 K N 0.344 120.648 120.400 -0.159 0.000 2.432 12 K HA 0.226 4.546 4.320 -0.000 0.000 0.196 12 K C -0.021 176.742 176.600 0.272 0.000 1.038 12 K CA -0.347 55.922 56.287 -0.030 0.000 0.986 12 K CB -0.056 32.457 32.500 0.022 0.000 0.782 12 K HN 0.334 nan 8.250 nan 0.000 0.485 13 F N 2.090 122.079 119.950 0.065 0.000 2.375 13 F HA 0.313 4.840 4.527 0.000 0.000 0.362 13 F C 0.212 176.127 175.800 0.192 0.000 1.129 13 F CA -1.465 56.603 58.000 0.113 0.000 1.154 13 F CB 0.240 39.264 39.000 0.040 0.000 1.205 13 F HN -0.060 nan 8.300 nan 0.000 0.513 14 A N 4.373 127.090 122.820 -0.170 0.000 2.445 14 A HA 0.556 4.876 4.320 -0.000 0.000 0.242 14 A C 0.177 177.565 177.584 -0.326 0.000 1.075 14 A CA 0.494 52.475 52.037 -0.093 0.000 0.777 14 A CB -0.022 18.847 19.000 -0.219 0.000 1.013 14 A HN 0.854 nan 8.150 nan 0.000 0.493 15 T N -0.787 113.752 114.554 -0.025 0.000 2.816 15 T HA 0.698 5.048 4.350 -0.000 0.000 0.299 15 T C 0.428 175.199 174.700 0.119 0.000 1.230 15 T CA -0.145 61.973 62.100 0.030 0.000 1.007 15 T CB 1.050 70.020 68.868 0.170 0.000 1.289 15 T HN 1.391 nan 8.240 nan 0.000 0.508 16 G N -0.279 108.596 108.800 0.124 0.000 2.529 16 G HA2 0.534 4.494 3.960 -0.000 0.000 0.277 16 G HA3 0.534 4.494 3.960 -0.000 0.000 0.277 16 G C -0.904 174.092 174.900 0.159 0.000 1.383 16 G CA -0.540 44.644 45.100 0.139 0.000 1.050 16 G HN 1.031 nan 8.290 nan 0.000 0.526 17 V N -0.324 119.662 119.914 0.121 0.000 2.733 17 V HA 0.614 4.734 4.120 -0.000 0.000 0.306 17 V C 0.194 176.304 176.094 0.026 0.000 1.084 17 V CA -0.309 62.046 62.300 0.093 0.000 0.905 17 V CB 1.522 33.431 31.823 0.142 0.000 1.010 17 V HN 1.218 nan 8.190 nan 0.000 0.424 18 T N 1.263 115.807 114.554 -0.016 0.000 2.926 18 T HA 0.846 5.196 4.350 -0.000 0.000 0.289 18 T C -0.944 173.708 174.700 -0.081 0.000 1.054 18 T CA -0.775 61.271 62.100 -0.090 0.000 1.015 18 T CB 2.049 70.794 68.868 -0.205 0.000 1.167 18 T HN 0.384 nan 8.240 nan 0.000 0.526 19 V N 2.522 122.355 119.914 -0.135 0.000 2.448 19 V HA 0.444 4.564 4.120 -0.000 0.000 0.295 19 V C -0.395 175.579 176.094 -0.200 0.000 1.025 19 V CA -1.049 61.129 62.300 -0.202 0.000 0.859 19 V CB 1.451 33.040 31.823 -0.391 0.000 0.988 19 V HN 0.785 nan 8.190 nan 0.000 0.431 20 I N 4.680 125.150 120.570 -0.168 0.000 2.342 20 I HA 0.434 4.604 4.170 -0.000 0.000 0.291 20 I C 0.633 176.672 176.117 -0.131 0.000 1.010 20 I CA 0.164 61.387 61.300 -0.128 0.000 1.308 20 I CB 1.305 39.213 38.000 -0.152 0.000 1.400 20 I HN 0.773 nan 8.210 nan 0.000 0.488 21 T N 1.774 116.283 114.554 -0.075 0.000 2.912 21 T HA 0.762 5.112 4.350 -0.000 0.000 0.288 21 T C -0.170 174.520 174.700 -0.017 0.000 1.030 21 T CA -0.709 61.348 62.100 -0.072 0.000 1.020 21 T CB 2.728 71.546 68.868 -0.082 0.000 1.056 21 T HN 0.631 nan 8.240 nan 0.000 0.480 22 T N -0.127 114.411 114.554 -0.027 0.000 2.762 22 T HA 0.509 4.859 4.350 -0.000 0.000 0.301 22 T C -2.138 172.548 174.700 -0.022 0.000 1.299 22 T CA -0.676 61.417 62.100 -0.012 0.000 1.005 22 T CB 2.035 70.905 68.868 0.003 0.000 1.377 22 T HN 0.890 nan 8.240 nan 0.000 0.504 23 E N 1.809 122.000 120.200 -0.016 0.000 2.256 23 E HA 0.567 4.917 4.350 -0.000 0.000 0.268 23 E C -1.957 174.658 176.600 0.024 0.000 0.877 23 E CA -0.742 55.648 56.400 -0.018 0.000 0.757 23 E CB 1.728 31.389 29.700 -0.066 0.000 1.183 23 E HN 0.381 nan 8.360 nan 0.000 0.418 24 L N 5.296 126.563 121.223 0.073 0.000 2.471 24 L HA 0.372 4.712 4.340 -0.000 0.000 0.263 24 L C -0.983 175.917 176.870 0.050 0.000 0.985 24 L CA -0.284 54.591 54.840 0.058 0.000 0.868 24 L CB 0.732 42.828 42.059 0.062 0.000 1.203 24 L HN 0.645 nan 8.230 nan 0.000 0.429 25 N N 4.430 123.141 118.700 0.018 0.000 2.642 25 N HA -0.229 4.511 4.740 -0.000 0.000 0.269 25 N C 1.053 176.564 175.510 0.001 0.000 1.073 25 N CA 1.214 54.269 53.050 0.009 0.000 0.748 25 N CB -0.702 37.794 38.487 0.014 0.000 0.894 25 N HN 1.177 nan 8.380 nan 0.000 0.548 26 G N -1.068 107.722 108.800 -0.016 0.000 2.640 26 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.226 26 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.226 26 G C 0.253 175.112 174.900 -0.068 0.000 1.222 26 G CA 0.756 45.835 45.100 -0.035 0.000 0.729 26 G HN 1.302 nan 8.290 nan 0.000 0.516 27 A N 0.725 123.507 122.820 -0.063 0.000 2.409 27 A HA 0.652 4.972 4.320 -0.000 0.000 0.262 27 A C 0.398 177.818 177.584 -0.273 0.000 1.113 27 A CA 0.368 52.307 52.037 -0.163 0.000 0.790 27 A CB 0.993 19.917 19.000 -0.128 0.000 1.046 27 A HN 1.215 nan 8.150 nan 0.000 0.496 28 V N 5.136 124.807 119.914 -0.404 0.000 2.432 28 V HA 0.269 4.389 4.120 -0.000 0.000 0.275 28 V C 0.028 175.801 176.094 -0.536 0.000 1.043 28 V CA -0.229 61.796 62.300 -0.459 0.000 0.925 28 V CB 0.606 31.986 31.823 -0.739 0.000 0.985 28 V HN 0.889 nan 8.190 nan 0.000 0.466 29 H N 2.824 121.827 119.070 -0.111 0.000 2.495 29 H HA 0.692 5.248 4.556 -0.000 0.000 0.348 29 H C 0.234 175.558 175.328 -0.006 0.000 1.113 29 H CA -0.152 55.890 56.048 -0.010 0.000 1.195 29 H CB 2.466 32.219 29.762 -0.015 0.000 1.521 29 H HN 0.811 nan 8.280 nan 0.000 0.509 33 A N 2.619 125.441 122.820 0.004 0.000 2.488 33 A HA 0.737 5.057 4.320 -0.000 0.000 0.298 33 A C 0.441 178.051 177.584 0.044 0.000 1.044 33 A CA -0.788 51.266 52.037 0.028 0.000 0.693 33 A CB 1.064 20.087 19.000 0.038 0.000 1.272 33 A HN 0.784 nan 8.150 nan 0.000 0.402 34 N N 1.215 119.954 118.700 0.065 0.000 2.220 34 N HA 0.122 4.862 4.740 -0.000 0.000 0.195 34 N C 0.504 176.134 175.510 0.200 0.000 1.123 34 N CA 0.671 53.799 53.050 0.130 0.000 0.874 34 N CB 0.479 39.035 38.487 0.115 0.000 0.995 34 N HN 0.690 nan 8.380 nan 0.000 0.498 35 A N 0.864 123.784 122.820 0.166 0.000 3.026 35 A HA 0.420 4.740 4.320 -0.000 0.000 0.272 35 A C -0.787 176.929 177.584 0.221 0.000 1.782 35 A CA -0.472 51.658 52.037 0.156 0.000 1.451 35 A CB -1.341 17.715 19.000 0.094 0.000 1.081 35 A HN 0.451 nan 8.150 nan 0.000 0.611 39 V N 2.537 122.405 119.914 -0.076 0.000 2.948 39 V HA 0.536 4.656 4.120 -0.000 0.000 0.234 39 V C 0.781 176.864 176.094 -0.018 0.000 1.205 39 V CA 0.898 63.171 62.300 -0.044 0.000 1.234 39 V CB 0.930 32.737 31.823 -0.026 0.000 1.020 39 V HN 0.806 nan 8.190 nan 0.000 0.491 40 S N -1.271 114.426 115.700 -0.004 0.000 2.536 40 S HA 0.483 4.953 4.470 -0.000 0.000 0.271 40 S C -0.197 174.409 174.600 0.010 0.000 1.134 40 S CA -0.432 57.770 58.200 0.004 0.000 0.897 40 S CB 2.028 65.232 63.200 0.007 0.000 1.094 40 S HN 0.127 nan 8.310 nan 0.000 0.473 41 L N 3.615 124.844 121.223 0.010 0.000 2.168 41 L HA 0.552 4.891 4.340 -0.000 0.000 0.203 41 L C -0.085 176.793 176.870 0.012 0.000 1.078 41 L CA 1.327 56.175 54.840 0.013 0.000 0.780 41 L CB -0.126 41.940 42.059 0.012 0.000 0.939 41 L HN 0.660 nan 8.230 nan 0.000 0.451 42 N N 1.396 120.101 118.700 0.009 0.000 2.573 42 N HA 0.376 5.116 4.740 -0.000 0.000 0.262 42 N C -2.456 173.059 175.510 0.008 0.000 1.029 42 N CA -0.908 52.147 53.050 0.008 0.000 0.882 42 N CB 1.196 39.687 38.487 0.007 0.000 1.204 42 N HN 0.198 nan 8.380 nan 0.000 0.519 43 P HA 0.263 nan 4.420 nan 0.000 0.277 43 P C -0.503 176.805 177.300 0.013 0.000 1.271 43 P CA -0.428 62.678 63.100 0.010 0.000 0.795 43 P CB 1.522 33.228 31.700 0.009 0.000 1.101 44 K N 0.776 121.185 120.400 0.015 0.000 2.278 44 K HA 0.316 4.636 4.320 -0.000 0.000 0.289 44 K C -0.244 176.372 176.600 0.026 0.000 1.080 44 K CA 0.072 56.371 56.287 0.021 0.000 0.934 44 K CB -0.438 32.075 32.500 0.021 0.000 1.093 44 K HN 0.325 nan 8.250 nan 0.000 0.459 45 L N 2.352 123.593 121.223 0.030 0.000 2.354 45 L HA 0.666 5.006 4.340 -0.000 0.000 0.264 45 L C -0.502 176.398 176.870 0.049 0.000 1.008 45 L CA -1.249 53.615 54.840 0.040 0.000 0.819 45 L CB 1.886 43.965 42.059 0.033 0.000 1.339 45 L HN 0.194 nan 8.230 nan 0.000 0.420 46 V N 2.099 122.066 119.914 0.089 0.000 3.181 46 V HA 0.618 4.738 4.120 -0.000 0.000 0.308 46 V C -1.263 174.926 176.094 0.160 0.000 1.214 46 V CA -0.626 61.739 62.300 0.109 0.000 1.053 46 V CB 3.183 35.176 31.823 0.283 0.000 1.069 46 V HN 0.618 nan 8.190 nan 0.000 0.441 47 L N 2.599 123.883 121.223 0.100 0.000 2.472 47 L HA 0.904 5.244 4.340 -0.000 0.000 0.260 47 L C -1.977 175.007 176.870 0.189 0.000 0.963 47 L CA -0.434 54.504 54.840 0.164 0.000 0.829 47 L CB 2.114 44.200 42.059 0.045 0.000 1.348 47 L HN 0.538 nan 8.230 nan 0.000 0.408 48 V N 2.674 122.713 119.914 0.208 0.000 2.823 48 V HA 0.701 4.821 4.120 -0.000 0.000 0.312 48 V C -0.846 175.341 176.094 0.155 0.000 1.072 48 V CA -0.135 62.258 62.300 0.155 0.000 0.937 48 V CB 2.504 34.305 31.823 -0.037 0.000 1.013 48 V HN 0.862 nan 8.190 nan 0.000 0.430 49 S N 5.765 121.562 115.700 0.161 0.000 2.498 49 S HA 0.748 5.218 4.470 -0.000 0.000 0.317 49 S C -1.027 173.765 174.600 0.320 0.000 1.090 49 S CA -0.487 57.835 58.200 0.204 0.000 1.089 49 S CB 0.749 64.022 63.200 0.122 0.000 0.997 49 S HN 0.558 nan 8.310 nan 0.000 0.470 50 I N 3.887 124.649 120.570 0.319 0.000 2.465 50 I HA 0.454 4.624 4.170 -0.000 0.000 0.291 50 I C 0.983 177.009 176.117 -0.151 0.000 1.014 50 I CA -0.585 60.826 61.300 0.185 0.000 1.093 50 I CB 1.865 39.998 38.000 0.222 0.000 1.267 50 I HN 0.755 nan 8.210 nan 0.000 0.431 51 G N 3.647 112.148 108.800 -0.498 0.000 2.491 51 G HA2 0.060 4.020 3.960 -0.000 0.000 0.238 51 G HA3 0.060 4.020 3.960 -0.000 0.000 0.238 51 G C 0.898 175.598 174.900 -0.334 0.000 1.277 51 G CA -0.255 44.319 45.100 -0.876 0.000 0.851 51 G HN 0.891 nan 8.290 nan 0.000 0.573 52 E N 0.981 121.022 120.200 -0.265 0.000 2.265 52 E HA -0.135 4.215 4.350 -0.000 0.000 0.196 52 E C 1.572 178.131 176.600 -0.068 0.000 0.996 52 E CA 1.029 57.364 56.400 -0.108 0.000 0.832 52 E CB 0.017 29.674 29.700 -0.071 0.000 0.756 52 E HN 0.471 nan 8.360 nan 0.000 0.491 53 K N 0.599 120.952 120.400 -0.078 0.000 2.393 53 K HA 0.228 4.548 4.320 -0.000 0.000 0.193 53 K C 0.191 176.771 176.600 -0.032 0.000 1.026 53 K CA 0.370 56.633 56.287 -0.041 0.000 1.064 53 K CB 0.772 33.254 32.500 -0.029 0.000 0.833 53 K HN 0.179 nan 8.250 nan 0.000 0.521 54 A N 1.720 124.513 122.820 -0.044 0.000 2.409 54 A HA 0.153 4.473 4.320 -0.000 0.000 0.267 54 A C -0.176 177.396 177.584 -0.021 0.000 1.127 54 A CA -0.237 51.786 52.037 -0.024 0.000 0.795 54 A CB 0.151 19.136 19.000 -0.024 0.000 1.061 54 A HN 0.179 nan 8.150 nan 0.000 0.502 58 E N 1.035 121.234 120.200 -0.002 0.000 2.150 58 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 58 E C 1.091 177.653 176.600 -0.065 0.000 0.985 58 E CA 0.943 57.336 56.400 -0.011 0.000 0.814 58 E CB -0.180 29.509 29.700 -0.020 0.000 0.752 58 E HN 0.455 nan 8.360 nan 0.000 0.466 59 K N 1.052 121.377 120.400 -0.125 0.000 2.032 59 K HA -0.070 4.250 4.320 -0.000 0.000 0.209 59 K C 2.385 178.900 176.600 -0.141 0.000 1.048 59 K CA 1.182 57.372 56.287 -0.162 0.000 0.927 59 K CB -0.435 31.922 32.500 -0.238 0.000 0.712 59 K HN 0.299 nan 8.250 nan 0.000 0.441 60 I N 1.202 121.639 120.570 -0.222 0.000 2.353 60 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 60 I C 2.586 178.590 176.117 -0.188 0.000 1.119 60 I CA 0.920 62.034 61.300 -0.311 0.000 1.417 60 I CB -0.225 37.320 38.000 -0.758 0.000 1.078 60 I HN 0.217 nan 8.210 nan 0.000 0.421 61 Q N 0.325 120.079 119.800 -0.077 0.000 2.135 61 Q HA -0.269 4.071 4.340 -0.000 0.000 0.204 61 Q C 2.219 178.247 176.000 0.046 0.000 0.981 61 Q CA 1.635 57.497 55.803 0.098 0.000 0.856 61 Q CB -0.015 28.811 28.738 0.146 0.000 0.902 61 Q HN 0.594 nan 8.270 nan 0.000 0.425 62 Q N -0.615 119.186 119.800 0.001 0.000 2.062 62 Q HA -0.084 4.256 4.340 -0.000 0.000 0.196 62 Q C 2.264 178.261 176.000 -0.004 0.000 0.967 62 Q CA 1.487 57.289 55.803 -0.001 0.000 0.832 62 Q CB 0.085 28.814 28.738 -0.016 0.000 0.899 62 Q HN 0.343 nan 8.270 nan 0.000 0.442 63 S N 0.398 116.086 115.700 -0.020 0.000 2.428 63 S HA -0.052 4.418 4.470 -0.000 0.000 0.230 63 S C 0.779 175.374 174.600 -0.008 0.000 1.014 63 S CA 0.375 58.565 58.200 -0.016 0.000 0.957 63 S CB 0.046 63.232 63.200 -0.023 0.000 0.784 63 S HN 0.181 nan 8.310 nan 0.000 0.499 64 K N 0.978 121.378 120.400 0.000 0.000 3.130 64 K HA -0.187 4.133 4.320 -0.000 0.000 0.282 64 K C -0.282 176.321 176.600 0.004 0.000 1.145 64 K CA 1.549 57.851 56.287 0.026 0.000 0.831 64 K CB -1.952 30.568 32.500 0.035 0.000 1.226 64 K HN 0.902 nan 8.250 nan 0.000 0.478 65 K N -0.649 119.745 120.400 -0.011 0.000 2.536 65 K HA 0.599 4.919 4.320 -0.000 0.000 0.269 65 K C -0.835 175.775 176.600 0.016 0.000 0.965 65 K CA -1.068 55.185 56.287 -0.056 0.000 0.860 65 K CB 2.044 34.505 32.500 -0.066 0.000 1.423 65 K HN 0.033 nan 8.250 nan 0.000 0.438 66 Y N -2.206 118.058 120.300 -0.060 0.000 2.604 66 Y HA 0.710 5.260 4.550 -0.000 0.000 0.331 66 Y C -2.110 173.763 175.900 -0.044 0.000 1.158 66 Y CA -1.095 56.962 58.100 -0.072 0.000 1.056 66 Y CB 1.071 39.470 38.460 -0.102 0.000 1.330 66 Y HN 0.877 nan 8.280 nan 0.000 0.457 67 A N 1.761 124.680 122.820 0.165 0.000 2.350 67 A HA 0.817 5.137 4.320 -0.000 0.000 0.324 67 A C -1.599 176.060 177.584 0.124 0.000 1.118 67 A CA -0.934 51.153 52.037 0.083 0.000 0.783 67 A CB 1.470 20.477 19.000 0.012 0.000 1.236 67 A HN 0.839 nan 8.150 nan 0.000 0.457 68 V N 3.361 123.306 119.914 0.052 0.000 2.347 68 V HA 0.275 4.395 4.120 -0.000 0.000 0.280 68 V C -0.409 175.598 176.094 -0.145 0.000 1.021 68 V CA -0.812 61.427 62.300 -0.102 0.000 0.847 68 V CB 1.143 32.791 31.823 -0.292 0.000 0.990 68 V HN 0.831 nan 8.190 nan 0.000 0.444 69 N N 5.788 124.400 118.700 -0.148 0.000 2.546 69 N HA 0.442 5.182 4.740 -0.000 0.000 0.238 69 N C -0.492 174.938 175.510 -0.134 0.000 0.984 69 N CA -0.322 52.656 53.050 -0.119 0.000 0.935 69 N CB 2.031 40.457 38.487 -0.103 0.000 1.122 69 N HN 0.559 nan 8.380 nan 0.000 0.510 70 I N 2.788 123.282 120.570 -0.127 0.000 2.533 70 I HA 0.076 4.246 4.170 -0.000 0.000 0.284 70 I C 0.637 176.727 176.117 -0.046 0.000 1.109 70 I CA -0.208 61.035 61.300 -0.094 0.000 1.412 70 I CB 0.582 38.538 38.000 -0.073 0.000 1.396 70 I HN 0.218 nan 8.210 nan 0.000 0.543 71 L N 6.158 127.367 121.223 -0.023 0.000 2.326 71 L HA 0.251 4.591 4.340 -0.000 0.000 0.278 71 L C 0.827 177.701 176.870 0.007 0.000 1.092 71 L CA -0.290 54.546 54.840 -0.007 0.000 0.810 71 L CB 1.190 43.252 42.059 0.005 0.000 1.153 71 L HN 0.714 nan 8.230 nan 0.000 0.439 72 S N 1.552 117.250 115.700 -0.002 0.000 2.614 72 S HA 0.043 4.513 4.470 -0.000 0.000 0.265 72 S C 0.775 175.378 174.600 0.004 0.000 1.303 72 S CA -0.394 57.807 58.200 0.003 0.000 1.000 72 S CB 1.272 64.468 63.200 -0.006 0.000 0.935 72 S HN 0.761 nan 8.310 nan 0.000 0.551 73 Q N -0.107 119.699 119.800 0.011 0.000 2.308 73 Q HA -0.184 4.156 4.340 -0.000 0.000 0.209 73 Q C 0.302 176.293 176.000 -0.016 0.000 0.985 73 Q CA 1.806 57.615 55.803 0.010 0.000 0.881 73 Q CB -0.202 28.545 28.738 0.015 0.000 0.917 73 Q HN 0.746 nan 8.270 nan 0.000 0.443 74 D N -0.460 119.927 120.400 -0.022 0.000 2.339 74 D HA -0.008 4.632 4.640 -0.000 0.000 0.217 74 D C 0.190 176.461 176.300 -0.049 0.000 1.050 74 D CA 0.483 54.463 54.000 -0.033 0.000 0.856 74 D CB 0.364 41.149 40.800 -0.026 0.000 0.922 74 D HN 0.318 nan 8.370 nan 0.000 0.518 75 Q N -0.104 119.663 119.800 -0.055 0.000 2.165 75 Q HA 0.135 4.475 4.340 -0.000 0.000 0.245 75 Q C 1.410 177.350 176.000 -0.101 0.000 0.841 75 Q CA -0.160 55.608 55.803 -0.057 0.000 1.078 75 Q CB 0.947 29.666 28.738 -0.031 0.000 1.169 75 Q HN 0.039 nan 8.270 nan 0.000 0.475 76 K N 0.328 120.625 120.400 -0.173 0.000 2.097 76 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 76 K C 1.586 178.029 176.600 -0.261 0.000 1.049 76 K CA 1.140 57.216 56.287 -0.353 0.000 0.933 76 K CB 0.194 32.442 32.500 -0.420 0.000 0.717 76 K HN 0.091 nan 8.250 nan 0.000 0.442 77 V N 1.627 121.451 119.914 -0.150 0.000 2.427 77 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 77 V C 2.221 178.273 176.094 -0.070 0.000 1.051 77 V CA 1.491 63.729 62.300 -0.102 0.000 1.048 77 V CB -0.335 31.438 31.823 -0.083 0.000 0.666 77 V HN 0.343 nan 8.190 nan 0.000 0.456 78 L N -0.253 120.952 121.223 -0.031 0.000 2.083 78 L HA -0.097 4.243 4.340 -0.000 0.000 0.209 78 L C 1.880 178.851 176.870 0.169 0.000 1.083 78 L CA 0.960 55.848 54.840 0.080 0.000 0.752 78 L CB -0.551 41.593 42.059 0.140 0.000 0.899 78 L HN 0.366 nan 8.230 nan 0.000 0.433 82 F N 1.513 121.473 119.950 0.017 0.000 2.811 82 F HA 0.473 5.000 4.527 -0.000 0.000 0.301 82 F C 1.735 177.549 175.800 0.024 0.000 1.151 82 F CA 0.805 58.823 58.000 0.030 0.000 1.412 82 F CB 0.231 39.252 39.000 0.036 0.000 1.113 82 F HN 0.255 nan 8.300 nan 0.000 0.579 83 A N -0.395 122.507 122.820 0.137 0.000 2.308 83 A HA 0.497 4.817 4.320 -0.000 0.000 0.217 83 A C 1.882 179.501 177.584 0.057 0.000 1.216 83 A CA 0.501 52.592 52.037 0.089 0.000 0.864 83 A CB -0.833 18.209 19.000 0.071 0.000 0.902 83 A HN 0.460 nan 8.150 nan 0.000 0.499 84 G N -0.446 108.376 108.800 0.037 0.000 2.176 84 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.252 84 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.252 84 G C 0.493 175.401 174.900 0.012 0.000 1.024 84 G CA 0.674 45.784 45.100 0.017 0.000 0.755 84 G HN 0.579 nan 8.290 nan 0.000 0.507 85 Q N -1.126 118.680 119.800 0.011 0.000 2.319 85 Q HA 0.400 4.740 4.340 -0.000 0.000 0.202 85 Q C 1.104 177.105 176.000 0.003 0.000 0.896 85 Q CA 0.266 56.081 55.803 0.019 0.000 0.942 85 Q CB 0.444 29.210 28.738 0.046 0.000 1.083 85 Q HN 0.644 nan 8.270 nan 0.000 0.510 86 L N 0.144 121.355 121.223 -0.021 0.000 2.330 86 L HA 0.270 4.610 4.340 -0.000 0.000 0.271 86 L C 1.115 177.967 176.870 -0.030 0.000 1.013 86 L CA -0.669 54.153 54.840 -0.031 0.000 0.816 86 L CB 1.361 43.385 42.059 -0.058 0.000 1.287 86 L HN -0.018 nan 8.230 nan 0.000 0.435 87 E N 1.094 121.279 120.200 -0.024 0.000 2.072 87 E HA -0.087 4.263 4.350 -0.000 0.000 0.190 87 E C 0.251 176.834 176.600 -0.028 0.000 0.982 87 E CA 1.118 57.505 56.400 -0.020 0.000 0.803 87 E CB 0.292 29.984 29.700 -0.014 0.000 0.755 87 E HN 0.353 nan 8.360 nan 0.000 0.453 88 K N 1.570 121.948 120.400 -0.036 0.000 2.274 88 K HA 0.265 4.585 4.320 -0.000 0.000 0.262 88 K C -2.715 173.847 176.600 -0.064 0.000 0.961 88 K CA -2.079 54.183 56.287 -0.041 0.000 0.833 88 K CB 1.634 34.113 32.500 -0.034 0.000 1.102 88 K HN -0.261 nan 8.250 nan 0.000 0.436 89 P HA -0.025 nan 4.420 nan 0.000 0.271 89 P C -0.657 176.576 177.300 -0.112 0.000 1.226 89 P CA -0.607 62.422 63.100 -0.118 0.000 0.765 89 P CB 0.609 32.247 31.700 -0.104 0.000 0.835 90 V N 0.198 120.024 119.914 -0.147 0.000 2.999 90 V HA 0.118 4.238 4.120 -0.000 0.000 0.307 90 V C 0.436 176.464 176.094 -0.109 0.000 1.084 90 V CA -0.481 61.747 62.300 -0.120 0.000 1.155 90 V CB 0.361 32.109 31.823 -0.126 0.000 0.975 90 V HN 0.399 nan 8.190 nan 0.000 0.490 91 D N 2.801 123.156 120.400 -0.075 0.000 2.352 91 D HA 0.328 4.968 4.640 -0.000 0.000 0.245 91 D C -0.279 175.967 176.300 -0.090 0.000 1.224 91 D CA 0.050 54.019 54.000 -0.052 0.000 0.879 91 D CB 0.761 41.542 40.800 -0.032 0.000 1.057 91 D HN 0.570 nan 8.370 nan 0.000 0.491 92 V N 4.836 124.678 119.914 -0.120 0.000 2.509 92 V HA 0.178 4.298 4.120 -0.000 0.000 0.284 92 V C 0.356 176.182 176.094 -0.446 0.000 1.047 92 V CA -0.789 61.324 62.300 -0.313 0.000 0.952 92 V CB 1.556 33.133 31.823 -0.410 0.000 0.988 92 V HN 0.476 nan 8.190 nan 0.000 0.469 93 Q N 4.504 124.076 119.800 -0.380 0.000 2.344 93 Q HA 0.394 4.734 4.340 -0.000 0.000 0.253 93 Q C -1.006 174.782 176.000 -0.352 0.000 1.050 93 Q CA 0.226 55.875 55.803 -0.257 0.000 0.912 93 Q CB 0.609 29.268 28.738 -0.132 0.000 1.258 93 Q HN 0.571 nan 8.270 nan 0.000 0.443 94 F N 1.665 121.627 119.950 0.019 0.000 2.422 94 F HA 0.263 4.790 4.527 0.000 0.000 0.333 94 F C 1.122 176.921 175.800 -0.001 0.000 1.095 94 F CA -0.622 57.382 58.000 0.008 0.000 1.038 94 F CB 1.386 40.391 39.000 0.007 0.000 1.156 94 F HN 0.451 nan 8.300 nan 0.000 0.483 95 E N 0.270 120.586 120.200 0.194 0.000 2.573 95 E HA 0.577 4.927 4.350 -0.000 0.000 0.218 95 E C -1.393 175.263 176.600 0.092 0.000 0.777 95 E CA -1.084 55.380 56.400 0.107 0.000 0.970 95 E CB 1.666 31.400 29.700 0.057 0.000 1.666 95 E HN 0.554 nan 8.360 nan 0.000 0.384 96 E N -0.115 120.115 120.200 0.049 0.000 2.314 96 E HA 0.521 4.871 4.350 -0.000 0.000 0.272 96 E C -2.051 174.558 176.600 0.015 0.000 0.884 96 E CA -0.842 55.574 56.400 0.026 0.000 0.753 96 E CB 2.093 31.802 29.700 0.015 0.000 1.213 96 E HN 0.316 nan 8.360 nan 0.000 0.432 97 L N 2.779 124.005 121.223 0.004 0.000 2.562 97 L HA 0.470 4.810 4.340 -0.000 0.000 0.266 97 L C 0.075 176.937 176.870 -0.013 0.000 0.949 97 L CA 0.651 55.490 54.840 -0.002 0.000 0.879 97 L CB 1.769 43.828 42.059 -0.000 0.000 1.278 97 L HN 0.678 nan 8.230 nan 0.000 0.404 98 G N 3.175 111.966 108.800 -0.014 0.000 2.283 98 G HA2 0.044 4.004 3.960 -0.000 0.000 0.280 98 G HA3 0.044 4.004 3.960 -0.000 0.000 0.280 98 G C 1.094 175.979 174.900 -0.025 0.000 1.029 98 G CA 0.977 46.064 45.100 -0.021 0.000 0.840 98 G HN 2.226 nan 8.290 nan 0.000 0.505 99 G N -2.497 106.291 108.800 -0.020 0.000 2.179 99 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.260 99 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.260 99 G C 0.286 175.168 174.900 -0.030 0.000 0.977 99 G CA 0.720 45.806 45.100 -0.023 0.000 0.641 99 G HN 1.363 nan 8.290 nan 0.000 0.533 100 L N 1.887 123.092 121.223 -0.030 0.000 2.334 100 L HA 0.590 4.930 4.340 -0.000 0.000 0.273 100 L C -1.863 174.987 176.870 -0.034 0.000 1.013 100 L CA -2.523 52.295 54.840 -0.037 0.000 0.816 100 L CB 1.983 44.020 42.059 -0.036 0.000 1.278 100 L HN -0.124 nan 8.230 nan 0.000 0.431 101 P HA 0.149 nan 4.420 nan 0.000 0.276 101 P C -1.084 176.232 177.300 0.027 0.000 1.235 101 P CA -0.090 62.969 63.100 -0.068 0.000 0.772 101 P CB 1.070 32.594 31.700 -0.293 0.000 0.871 102 V N 1.568 121.560 119.914 0.131 0.000 3.074 102 V HA 0.568 4.688 4.120 -0.000 0.000 0.314 102 V C -0.009 176.206 176.094 0.201 0.000 1.117 102 V CA -1.359 61.017 62.300 0.125 0.000 1.014 102 V CB 1.991 33.843 31.823 0.049 0.000 1.057 102 V HN 0.266 nan 8.190 nan 0.000 0.438 103 I N 1.916 122.537 120.570 0.084 0.000 2.342 103 I HA 0.354 4.524 4.170 -0.000 0.000 0.291 103 I C 0.580 176.677 176.117 -0.034 0.000 1.010 103 I CA -0.350 60.939 61.300 -0.018 0.000 1.308 103 I CB 1.211 39.164 38.000 -0.079 0.000 1.400 103 I HN 0.723 nan 8.210 nan 0.000 0.488 104 K N 5.791 126.157 120.400 -0.057 0.000 2.489 104 K HA -0.067 4.253 4.320 -0.000 0.000 0.278 104 K C -0.031 176.544 176.600 -0.042 0.000 1.000 104 K CA 0.453 56.716 56.287 -0.040 0.000 1.012 104 K CB 0.315 32.786 32.500 -0.048 0.000 0.903 104 K HN 0.646 nan 8.250 nan 0.000 0.485 105 D N -0.090 120.293 120.400 -0.027 0.000 3.079 105 D HA -0.190 4.450 4.640 -0.000 0.000 0.214 105 D C -0.359 175.927 176.300 -0.024 0.000 1.145 105 D CA 1.296 55.282 54.000 -0.025 0.000 0.958 105 D CB -1.410 39.373 40.800 -0.029 0.000 1.117 105 D HN 0.676 nan 8.370 nan 0.000 0.416 106 A N 0.093 122.897 122.820 -0.026 0.000 2.466 106 A HA 0.295 4.615 4.320 -0.000 0.000 0.238 106 A C 1.606 179.179 177.584 -0.018 0.000 1.074 106 A CA 0.198 52.218 52.037 -0.027 0.000 0.774 106 A CB 0.312 19.291 19.000 -0.035 0.000 1.015 106 A HN 0.182 nan 8.150 nan 0.000 0.498 107 L N 1.311 122.525 121.223 -0.015 0.000 2.042 107 L HA 0.168 4.508 4.340 -0.000 0.000 0.210 107 L C 0.954 177.821 176.870 -0.006 0.000 1.076 107 L CA 2.625 57.461 54.840 -0.007 0.000 0.749 107 L CB -0.830 41.229 42.059 0.001 0.000 0.893 107 L HN 1.043 nan 8.230 nan 0.000 0.432 108 A N -1.275 121.536 122.820 -0.016 0.000 2.594 108 A HA 0.700 5.020 4.320 -0.000 0.000 0.295 108 A C -1.247 176.318 177.584 -0.031 0.000 1.071 108 A CA -0.631 51.397 52.037 -0.015 0.000 0.685 108 A CB 1.043 20.041 19.000 -0.003 0.000 1.285 108 A HN 0.276 nan 8.150 nan 0.000 0.405 109 Q N 0.503 120.291 119.800 -0.020 0.000 2.321 109 Q HA 0.693 5.033 4.340 -0.000 0.000 0.270 109 Q C -1.486 174.505 176.000 -0.014 0.000 1.032 109 Q CA -0.212 55.577 55.803 -0.024 0.000 0.784 109 Q CB 2.607 31.338 28.738 -0.011 0.000 1.264 109 Q HN 0.613 nan 8.270 nan 0.000 0.448 110 I N 1.485 122.043 120.570 -0.020 0.000 2.468 110 I HA 0.296 4.466 4.170 -0.000 0.000 0.284 110 I C -0.641 175.469 176.117 -0.011 0.000 1.038 110 I CA -0.431 60.870 61.300 0.001 0.000 1.083 110 I CB 2.076 40.095 38.000 0.032 0.000 1.223 110 I HN 0.446 nan 8.210 nan 0.000 0.443 111 S N 4.489 120.172 115.700 -0.029 0.000 2.508 111 S HA 0.631 5.101 4.470 -0.000 0.000 0.284 111 S C -0.605 173.923 174.600 -0.119 0.000 1.192 111 S CA -0.521 57.639 58.200 -0.066 0.000 1.070 111 S CB 1.165 64.336 63.200 -0.049 0.000 1.004 111 S HN 0.618 nan 8.310 nan 0.000 0.493 112 C N 2.646 121.801 119.300 -0.241 0.000 2.797 112 C HA 0.584 5.044 4.460 -0.000 0.000 0.306 112 C C -0.770 174.018 174.990 -0.335 0.000 1.207 112 C CA -1.126 57.685 59.018 -0.345 0.000 1.507 112 C CB 1.804 29.138 27.740 -0.676 0.000 2.028 112 C HN 0.684 nan 8.230 nan 0.000 0.475 113 Q N 1.355 121.024 119.800 -0.218 0.000 2.293 113 Q HA 0.444 4.784 4.340 -0.000 0.000 0.261 113 Q C -0.593 175.345 176.000 -0.102 0.000 0.960 113 Q CA -0.410 55.310 55.803 -0.139 0.000 0.882 113 Q CB 1.968 30.666 28.738 -0.068 0.000 1.275 113 Q HN 0.613 nan 8.270 nan 0.000 0.445 114 V N 3.167 123.061 119.914 -0.033 0.000 2.529 114 V HA -0.004 4.116 4.120 -0.000 0.000 0.292 114 V C 1.302 177.446 176.094 0.083 0.000 1.028 114 V CA 0.296 62.655 62.300 0.098 0.000 1.074 114 V CB 0.572 32.521 31.823 0.209 0.000 0.958 114 V HN 0.731 nan 8.190 nan 0.000 0.481 115 V N 1.221 121.191 119.914 0.093 0.000 3.556 115 V HA 0.436 4.556 4.120 -0.000 0.000 0.287 115 V C 0.467 176.604 176.094 0.071 0.000 1.422 115 V CA 0.246 62.585 62.300 0.065 0.000 1.038 115 V CB -0.498 31.349 31.823 0.041 0.000 0.850 115 V HN 0.861 nan 8.190 nan 0.000 0.437 116 N N -0.176 118.585 118.700 0.101 0.000 2.636 116 N HA 0.373 5.113 4.740 -0.000 0.000 0.261 116 N C -1.810 173.739 175.510 0.065 0.000 1.195 116 N CA -0.455 52.635 53.050 0.068 0.000 0.902 116 N CB 2.394 40.905 38.487 0.040 0.000 1.627 116 N HN 0.343 nan 8.380 nan 0.000 0.491 117 E N 1.495 121.689 120.200 -0.010 0.000 2.256 117 E HA 0.463 4.813 4.350 -0.000 0.000 0.268 117 E C -1.432 175.079 176.600 -0.147 0.000 0.877 117 E CA -0.783 55.524 56.400 -0.155 0.000 0.757 117 E CB 2.791 32.404 29.700 -0.145 0.000 1.183 117 E HN 0.157 nan 8.360 nan 0.000 0.418 118 V N 3.276 123.071 119.914 -0.199 0.000 2.524 118 V HA 0.174 4.294 4.120 -0.000 0.000 0.297 118 V C -0.232 175.775 176.094 -0.146 0.000 1.035 118 V CA -0.836 61.388 62.300 -0.127 0.000 0.867 118 V CB 1.643 33.418 31.823 -0.079 0.000 1.004 118 V HN 0.660 nan 8.190 nan 0.000 0.426 119 Q N 2.877 122.610 119.800 -0.112 0.000 2.332 119 Q HA 0.606 4.946 4.340 -0.000 0.000 0.263 119 Q C -0.158 175.813 176.000 -0.049 0.000 0.979 119 Q CA -0.036 55.716 55.803 -0.085 0.000 0.885 119 Q CB 1.288 29.988 28.738 -0.063 0.000 1.218 119 Q HN 0.969 nan 8.270 nan 0.000 0.405 120 A N 3.987 126.793 122.820 -0.023 0.000 2.679 120 A HA 0.578 4.898 4.320 -0.000 0.000 0.288 120 A C 0.285 177.879 177.584 0.018 0.000 1.160 120 A CA 0.057 52.090 52.037 -0.007 0.000 0.763 120 A CB 0.479 19.473 19.000 -0.009 0.000 1.270 120 A HN 1.083 nan 8.150 nan 0.000 0.417 121 G N 2.343 111.146 108.800 0.004 0.000 2.672 121 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.324 121 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.324 121 G C 0.762 175.687 174.900 0.042 0.000 1.286 121 G CA 1.080 46.187 45.100 0.012 0.000 1.004 121 G HN 0.679 nan 8.290 nan 0.000 0.548 122 D N 0.760 121.212 120.400 0.087 0.000 2.280 122 D HA 0.031 4.671 4.640 -0.000 0.000 0.206 122 D C 1.110 177.490 176.300 0.134 0.000 0.988 122 D CA 1.764 55.852 54.000 0.147 0.000 0.886 122 D CB -0.100 40.891 40.800 0.318 0.000 0.914 122 D HN 0.547 nan 8.370 nan 0.000 0.473 123 H N -2.738 116.327 119.070 -0.008 0.000 2.894 123 H HA 0.485 5.041 4.556 -0.000 0.000 0.368 123 H C -0.593 174.704 175.328 -0.051 0.000 1.181 123 H CA -0.596 55.448 56.048 -0.006 0.000 1.146 123 H CB 1.854 31.625 29.762 0.014 0.000 1.839 123 H HN -0.361 nan 8.280 nan 0.000 0.557 124 T N 2.356 116.919 114.554 0.014 0.000 2.807 124 T HA 0.418 4.768 4.350 -0.000 0.000 0.279 124 T C -0.323 174.241 174.700 -0.227 0.000 0.993 124 T CA -0.789 61.197 62.100 -0.188 0.000 0.970 124 T CB 0.482 69.125 68.868 -0.375 0.000 0.950 124 T HN 0.221 nan 8.240 nan 0.000 0.441 125 L N 3.685 124.764 121.223 -0.240 0.000 2.281 125 L HA 0.482 4.822 4.340 -0.000 0.000 0.285 125 L C -0.753 175.950 176.870 -0.280 0.000 1.074 125 L CA -0.571 54.182 54.840 -0.145 0.000 0.817 125 L CB 0.136 42.156 42.059 -0.064 0.000 1.168 125 L HN 0.569 nan 8.230 nan 0.000 0.434 126 F N 4.000 123.984 119.950 0.058 0.000 2.332 126 F HA 0.436 4.963 4.527 -0.000 0.000 0.368 126 F C 0.425 176.350 175.800 0.208 0.000 1.110 126 F CA -0.402 57.672 58.000 0.123 0.000 1.087 126 F CB 0.902 39.970 39.000 0.113 0.000 1.235 126 F HN 0.285 nan 8.300 nan 0.000 0.470 127 I N 2.963 123.714 120.570 0.302 0.000 2.371 127 I HA 0.446 4.616 4.170 -0.000 0.000 0.290 127 I C 0.675 176.948 176.117 0.261 0.000 1.028 127 I CA -0.093 61.348 61.300 0.235 0.000 1.345 127 I CB 0.907 38.977 38.000 0.117 0.000 1.407 127 I HN 0.687 nan 8.210 nan 0.000 0.501 128 G N 4.768 113.705 108.800 0.229 0.000 2.590 128 G HA2 0.393 4.353 3.960 -0.000 0.000 0.310 128 G HA3 0.393 4.353 3.960 -0.000 0.000 0.310 128 G C -1.124 173.778 174.900 0.004 0.000 1.347 128 G CA -0.443 44.681 45.100 0.041 0.000 0.963 128 G HN 0.623 nan 8.290 nan 0.000 0.494 129 E N 1.859 122.041 120.200 -0.031 0.000 2.259 129 E HA 0.370 4.720 4.350 -0.000 0.000 0.281 129 E C -0.235 176.336 176.600 -0.047 0.000 1.027 129 E CA -0.523 55.865 56.400 -0.020 0.000 0.838 129 E CB 1.231 30.924 29.700 -0.011 0.000 1.066 129 E HN 0.184 nan 8.360 nan 0.000 0.401 130 V N 4.813 124.717 119.914 -0.017 0.000 2.488 130 V HA 0.042 4.162 4.120 -0.000 0.000 0.277 130 V C 1.302 177.385 176.094 -0.019 0.000 1.046 130 V CA 0.433 62.722 62.300 -0.018 0.000 0.986 130 V CB 1.007 32.843 31.823 0.022 0.000 0.989 130 V HN 0.980 nan 8.190 nan 0.000 0.475 131 T N -0.277 114.258 114.554 -0.032 0.000 3.034 131 T HA 0.202 4.552 4.350 -0.000 0.000 0.248 131 T C 0.308 174.999 174.700 -0.014 0.000 1.040 131 T CA 0.126 62.211 62.100 -0.024 0.000 1.107 131 T CB 0.382 69.230 68.868 -0.033 0.000 0.932 131 T HN 0.620 nan 8.240 nan 0.000 0.474 132 D N 0.129 120.520 120.400 -0.014 0.000 2.859 132 D HA 0.553 5.193 4.640 -0.000 0.000 0.223 132 D C -1.410 174.890 176.300 -0.001 0.000 1.218 132 D CA -0.476 53.520 54.000 -0.007 0.000 0.850 132 D CB 2.763 43.557 40.800 -0.011 0.000 1.656 132 D HN 0.219 nan 8.370 nan 0.000 0.484 133 I N 1.225 121.798 120.570 0.005 0.000 2.686 133 I HA 0.312 4.481 4.170 -0.000 0.000 0.295 133 I C -0.781 175.341 176.117 0.008 0.000 1.114 133 I CA -0.590 60.716 61.300 0.011 0.000 1.038 133 I CB 2.589 40.601 38.000 0.020 0.000 1.238 133 I HN -0.011 nan 8.210 nan 0.000 0.420 134 K N 5.689 126.093 120.400 0.007 0.000 2.443 134 K HA 0.742 5.062 4.320 -0.000 0.000 0.252 134 K C -1.626 174.977 176.600 0.006 0.000 0.933 134 K CA -0.268 56.022 56.287 0.006 0.000 0.792 134 K CB 1.959 34.461 32.500 0.003 0.000 1.185 134 K HN 0.431 nan 8.250 nan 0.000 0.425 135 I N 2.092 122.667 120.570 0.008 0.000 2.689 135 I HA 0.478 4.648 4.170 -0.000 0.000 0.299 135 I C -0.262 175.859 176.117 0.007 0.000 1.059 135 I CA -0.627 60.678 61.300 0.009 0.000 1.055 135 I CB 2.452 40.461 38.000 0.015 0.000 1.243 135 I HN 0.765 nan 8.210 nan 0.000 0.425 136 T N -0.294 114.264 114.554 0.006 0.000 2.864 136 T HA 0.443 4.793 4.350 -0.000 0.000 0.289 136 T C -0.171 174.533 174.700 0.007 0.000 1.082 136 T CA -0.709 61.394 62.100 0.004 0.000 1.009 136 T CB 2.044 70.912 68.868 0.001 0.000 1.234 136 T HN 0.408 nan 8.240 nan 0.000 0.526 137 E N 0.711 120.914 120.200 0.005 0.000 2.411 137 E HA 0.189 4.539 4.350 -0.000 0.000 0.204 137 E C 0.106 176.710 176.600 0.006 0.000 1.059 137 E CA -0.153 56.251 56.400 0.007 0.000 1.112 137 E CB 0.230 29.934 29.700 0.006 0.000 1.168 137 E HN 0.603 nan 8.360 nan 0.000 0.445 138 Q N 0.456 120.260 119.800 0.005 0.000 2.382 138 Q HA 0.120 4.460 4.340 -0.000 0.000 0.229 138 Q C -0.123 175.882 176.000 0.009 0.000 1.006 138 Q CA -0.191 55.615 55.803 0.005 0.000 0.916 138 Q CB 0.808 29.547 28.738 0.002 0.000 1.235 138 Q HN 0.017 nan 8.270 nan 0.000 0.512 139 D N 2.070 122.476 120.400 0.010 0.000 2.304 139 D HA 0.218 4.858 4.640 -0.000 0.000 0.247 139 D C -2.219 174.094 176.300 0.021 0.000 1.089 139 D CA -1.293 52.716 54.000 0.015 0.000 0.910 139 D CB 0.777 41.586 40.800 0.014 0.000 1.199 139 D HN 0.251 nan 8.370 nan 0.000 0.426 140 P HA 0.208 nan 4.420 nan 0.000 0.286 140 P C -0.445 176.894 177.300 0.064 0.000 1.261 140 P CA -0.818 62.308 63.100 0.044 0.000 0.821 140 P CB 1.085 32.814 31.700 0.048 0.000 1.013 141 L N 3.526 124.794 121.223 0.076 0.000 2.410 141 L HA 0.223 4.563 4.340 -0.000 0.000 0.273 141 L C -0.524 176.459 176.870 0.188 0.000 1.152 141 L CA 0.312 55.227 54.840 0.125 0.000 0.855 141 L CB -0.466 41.656 42.059 0.105 0.000 1.129 141 L HN 0.244 nan 8.230 nan 0.000 0.463 142 L N 4.851 126.227 121.223 0.255 0.000 2.319 142 L HA 0.540 4.880 4.340 -0.000 0.000 0.267 142 L C -1.137 175.999 176.870 0.443 0.000 1.011 142 L CA -0.698 54.308 54.840 0.277 0.000 0.818 142 L CB 1.840 44.019 42.059 0.200 0.000 1.316 142 L HN 0.491 nan 8.230 nan 0.000 0.432 143 F N 2.316 122.376 119.950 0.184 0.000 2.539 143 F HA 0.647 5.174 4.527 -0.000 0.000 0.318 143 F C -1.253 174.670 175.800 0.205 0.000 1.135 143 F CA -0.827 57.258 58.000 0.142 0.000 0.915 143 F CB 1.679 40.696 39.000 0.029 0.000 1.176 143 F HN 0.227 nan 8.300 nan 0.000 0.440 144 F N 4.037 123.779 119.950 -0.347 0.000 2.622 144 F HA 0.393 4.920 4.527 -0.000 0.000 0.318 144 F C 0.242 175.826 175.800 -0.360 0.000 1.135 144 F CA -0.546 57.279 58.000 -0.291 0.000 1.015 144 F CB 1.865 40.694 39.000 -0.284 0.000 1.275 144 F HN 0.381 nan 8.300 nan 0.000 0.457 145 S N 3.919 118.955 115.700 -1.106 0.000 3.581 145 S HA -0.084 4.386 4.470 -0.000 0.000 0.354 145 S C 1.063 175.325 174.600 -0.563 0.000 1.059 145 S CA 1.791 59.472 58.200 -0.864 0.000 1.060 145 S CB -1.655 60.976 63.200 -0.950 0.000 0.908 145 S HN 2.460 nan 8.310 nan 0.000 0.475 146 G N -0.506 107.861 108.800 -0.721 0.000 2.162 146 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.260 146 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.260 146 G C -0.174 174.303 174.900 -0.705 0.000 0.976 146 G CA 0.862 45.599 45.100 -0.604 0.000 0.655 146 G HN 0.683 nan 8.290 nan 0.000 0.533 147 K N -0.938 118.927 120.400 -0.891 0.000 2.435 147 K HA 0.561 4.881 4.320 -0.000 0.000 0.251 147 K C -0.699 175.600 176.600 -0.502 0.000 0.954 147 K CA -1.048 54.928 56.287 -0.518 0.000 0.820 147 K CB 1.492 33.825 32.500 -0.278 0.000 1.292 147 K HN 0.042 nan 8.250 nan 0.000 0.436 148 Y N 1.318 121.607 120.300 -0.018 0.000 2.397 148 Y HA 0.142 4.692 4.550 -0.000 0.000 0.335 148 Y C 0.859 176.636 175.900 -0.206 0.000 1.213 148 Y CA 0.543 58.700 58.100 0.095 0.000 1.391 148 Y CB 0.521 39.056 38.460 0.124 0.000 1.293 148 Y HN 0.363 nan 8.280 nan 0.000 0.557 149 H N 0.449 119.674 119.070 0.259 0.000 2.966 149 H HA 0.397 4.953 4.556 -0.000 0.000 0.330 149 H C -1.159 174.235 175.328 0.111 0.000 1.292 149 H CA -0.997 55.133 56.048 0.137 0.000 1.127 149 H CB 2.089 31.903 29.762 0.086 0.000 1.863 149 H HN 0.595 nan 8.280 nan 0.000 0.543 150 Q N 0.676 120.602 119.800 0.211 0.000 2.433 150 Q HA 0.441 4.781 4.340 -0.000 0.000 0.279 150 Q C -0.404 175.637 176.000 0.069 0.000 1.105 150 Q CA -1.017 54.855 55.803 0.114 0.000 0.815 150 Q CB 3.025 31.808 28.738 0.076 0.000 1.403 150 Q HN 0.313 nan 8.270 nan 0.000 0.435 151 L N 1.375 122.619 121.223 0.035 0.000 2.456 151 L HA 0.216 4.556 4.340 -0.000 0.000 0.272 151 L C 0.332 177.202 176.870 0.001 0.000 1.189 151 L CA -0.355 54.486 54.840 0.001 0.000 0.846 151 L CB 0.342 42.400 42.059 -0.002 0.000 1.111 151 L HN 0.690 nan 8.230 nan 0.000 0.475 152 A N 3.969 126.779 122.820 -0.016 0.000 2.488 152 A HA 0.232 4.552 4.320 -0.000 0.000 0.249 152 A C -0.008 177.570 177.584 -0.010 0.000 1.083 152 A CA -0.016 52.014 52.037 -0.013 0.000 0.768 152 A CB 0.266 19.251 19.000 -0.026 0.000 1.017 152 A HN 0.814 nan 8.150 nan 0.000 0.496 153 Q N 0.000 119.798 119.800 -0.004 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 153 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481