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 3et5_1_A DATA FIRST_RESID 11 DATA SEQUENCE QANMQLQQQA VLGLNWMQDS GEYKALAYQA YNAAKVAFDH AKVAKGKKKA DATA SEQUENCE VVADLDETML DNSPYAGWQV QNNKPFDGKD WTRWVDARQS RAVPGAVEFN DATA SEQUENCE NYVNSHKGKV FYVTNRKDSS EKAGTIDDMK RLGFNGVEES AFYLKKDKSA DATA SEQUENCE KAARFAEIEK QGYEIVLYVG DNLDDFGNTV YGKLNADRRA FVDQNQGKFG DATA SEQUENCE KTFIMLPNAN YGGWEGGLAE GYFKKDTQGQ IKARLDAVQA WDGK 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 11 Q HA 0.000 nan 4.340 nan 0.000 0.214 11 Q C 0.000 175.987 176.000 -0.022 0.000 1.003 11 Q CA 0.000 55.789 55.803 -0.023 0.000 1.022 11 Q CB 0.000 28.720 28.738 -0.031 0.000 1.108 12 A N 3.312 126.120 122.820 -0.020 0.000 2.019 12 A HA -0.154 4.163 4.320 -0.006 0.000 0.219 12 A C 1.207 178.781 177.584 -0.018 0.000 1.164 12 A CA 1.922 53.949 52.037 -0.017 0.000 0.644 12 A CB -0.379 18.610 19.000 -0.019 0.000 0.805 12 A HN 0.873 nan 8.150 nan 0.000 0.449 13 N N -1.041 117.645 118.700 -0.024 0.000 2.244 13 N HA -0.101 4.636 4.740 -0.006 0.000 0.183 13 N C 1.803 177.294 175.510 -0.033 0.000 1.016 13 N CA 1.386 54.420 53.050 -0.027 0.000 0.866 13 N CB -0.217 38.249 38.487 -0.036 0.000 0.980 13 N HN 0.591 nan 8.380 nan 0.000 0.430 14 M N 0.672 120.250 119.600 -0.036 0.000 2.132 14 M HA -0.221 4.256 4.480 -0.006 0.000 0.263 14 M C 2.238 178.526 176.300 -0.021 0.000 1.065 14 M CA 1.540 56.817 55.300 -0.038 0.000 1.122 14 M CB -0.009 32.568 32.600 -0.039 0.000 1.365 14 M HN 0.178 nan 8.290 nan 0.000 0.411 15 Q N 0.111 119.903 119.800 -0.012 0.000 2.135 15 Q HA -0.234 4.102 4.340 -0.006 0.000 0.204 15 Q C 1.985 177.992 176.000 0.012 0.000 0.981 15 Q CA 1.614 57.417 55.803 -0.001 0.000 0.856 15 Q CB -0.153 28.585 28.738 -0.001 0.000 0.902 15 Q HN 0.549 nan 8.270 nan 0.000 0.425 16 L N 0.472 121.701 121.223 0.011 0.000 2.027 16 L HA -0.188 4.149 4.340 -0.006 0.000 0.206 16 L C 2.193 179.087 176.870 0.040 0.000 1.074 16 L CA 1.690 56.548 54.840 0.030 0.000 0.745 16 L CB -0.267 41.806 42.059 0.024 0.000 0.898 16 L HN 0.183 nan 8.230 nan 0.000 0.433 17 Q N -0.927 118.883 119.800 0.017 0.000 2.245 17 Q HA -0.176 4.161 4.340 -0.006 0.000 0.201 17 Q C 2.219 178.229 176.000 0.017 0.000 0.955 17 Q CA 1.041 56.852 55.803 0.013 0.000 0.870 17 Q CB -0.166 28.553 28.738 -0.032 0.000 0.945 17 Q HN 0.556 nan 8.270 nan 0.000 0.461 18 Q N 0.937 120.742 119.800 0.010 0.000 2.167 18 Q HA -0.107 4.230 4.340 -0.006 0.000 0.202 18 Q C 1.681 177.701 176.000 0.034 0.000 0.970 18 Q CA 1.222 57.033 55.803 0.013 0.000 0.855 18 Q CB 0.093 28.833 28.738 0.004 0.000 0.911 18 Q HN 0.391 nan 8.270 nan 0.000 0.438 19 Q N -1.270 118.557 119.800 0.046 0.000 2.364 19 Q HA -0.063 4.273 4.340 -0.006 0.000 0.209 19 Q C 1.345 177.399 176.000 0.089 0.000 0.977 19 Q CA 0.988 56.830 55.803 0.065 0.000 0.885 19 Q CB 0.026 28.809 28.738 0.075 0.000 0.941 19 Q HN 0.433 nan 8.270 nan 0.000 0.464 20 A N -0.306 122.570 122.820 0.094 0.000 2.238 20 A HA 0.066 4.382 4.320 -0.006 0.000 0.210 20 A C 2.037 179.681 177.584 0.101 0.000 1.179 20 A CA 0.014 52.123 52.037 0.121 0.000 0.827 20 A CB 0.147 19.228 19.000 0.134 0.000 0.856 20 A HN 0.150 nan 8.150 nan 0.000 0.488 21 V N -0.203 119.753 119.914 0.070 0.000 2.255 21 V HA -0.241 3.875 4.120 -0.006 0.000 0.247 21 V C 2.441 178.580 176.094 0.075 0.000 1.051 21 V CA 2.046 64.381 62.300 0.059 0.000 1.018 21 V CB -0.616 31.230 31.823 0.037 0.000 0.641 21 V HN 0.557 nan 8.190 nan 0.000 0.445 22 L N 1.050 122.316 121.223 0.071 0.000 2.083 22 L HA -0.024 4.312 4.340 -0.006 0.000 0.209 22 L C 2.379 179.324 176.870 0.124 0.000 1.083 22 L CA 2.310 57.197 54.840 0.077 0.000 0.752 22 L CB -1.450 40.634 42.059 0.042 0.000 0.899 22 L HN 0.322 nan 8.230 nan 0.000 0.433 23 G N -1.156 107.722 108.800 0.131 0.000 2.422 23 G HA2 -0.236 3.721 3.960 -0.006 0.000 0.218 23 G HA3 -0.236 3.721 3.960 -0.006 0.000 0.218 23 G C 1.585 176.638 174.900 0.255 0.000 1.140 23 G CA 0.771 45.998 45.100 0.211 0.000 0.775 23 G HN 0.365 nan 8.290 nan 0.000 0.545 24 L N 1.119 122.443 121.223 0.168 0.000 2.017 24 L HA 0.021 4.357 4.340 -0.006 0.000 0.208 24 L C 2.330 179.251 176.870 0.086 0.000 1.073 24 L CA 1.995 56.904 54.840 0.115 0.000 0.745 24 L CB -0.994 41.119 42.059 0.089 0.000 0.894 24 L HN 0.284 nan 8.230 nan 0.000 0.432 25 N N -1.643 117.120 118.700 0.105 0.000 2.037 25 N HA -0.312 4.424 4.740 -0.006 0.000 0.196 25 N C 1.616 177.207 175.510 0.135 0.000 1.034 25 N CA 1.744 54.854 53.050 0.100 0.000 0.861 25 N CB -0.477 38.075 38.487 0.108 0.000 1.039 25 N HN 0.516 nan 8.380 nan 0.000 0.427 26 W N 1.815 123.115 121.300 -0.000 0.000 2.332 26 W HA -0.134 4.522 4.660 -0.006 0.000 0.321 26 W C 2.172 178.676 176.519 -0.024 0.000 1.219 26 W CA 1.463 58.816 57.345 0.012 0.000 1.277 26 W CB -0.400 29.076 29.460 0.027 0.000 1.161 26 W HN 0.016 nan 8.180 nan 0.000 0.476 27 M N -0.068 119.416 119.600 -0.193 0.000 2.117 27 M HA -0.264 4.213 4.480 -0.006 0.000 0.262 27 M C 2.224 178.125 176.300 -0.666 0.000 1.065 27 M CA 1.904 56.733 55.300 -0.786 0.000 1.114 27 M CB -0.654 31.609 32.600 -0.562 0.000 1.361 27 M HN 0.142 nan 8.290 nan 0.000 0.408 28 Q N -0.663 118.970 119.800 -0.278 0.000 2.137 28 Q HA -0.136 4.200 4.340 -0.006 0.000 0.198 28 Q C 1.080 177.024 176.000 -0.092 0.000 0.960 28 Q CA 1.132 56.841 55.803 -0.156 0.000 0.847 28 Q CB 0.156 28.858 28.738 -0.060 0.000 0.915 28 Q HN 0.414 nan 8.270 nan 0.000 0.448 29 D N -0.289 120.073 120.400 -0.063 0.000 2.455 29 D HA -0.003 4.633 4.640 -0.006 0.000 0.228 29 D C 0.017 176.314 176.300 -0.006 0.000 1.070 29 D CA 0.066 54.059 54.000 -0.012 0.000 0.881 29 D CB 0.528 41.342 40.800 0.022 0.000 1.087 29 D HN 0.071 nan 8.370 nan 0.000 0.498 30 S N -0.993 114.686 115.700 -0.034 0.000 2.565 30 S HA 0.425 4.892 4.470 -0.006 0.000 0.276 30 S C 1.513 176.103 174.600 -0.017 0.000 1.326 30 S CA -0.100 58.100 58.200 -0.000 0.000 1.045 30 S CB 1.616 64.833 63.200 0.027 0.000 0.918 30 S HN 0.120 nan 8.310 nan 0.000 0.505 31 G N 1.614 110.426 108.800 0.019 0.000 2.443 31 G HA2 -0.095 3.861 3.960 -0.006 0.000 0.219 31 G HA3 -0.095 3.861 3.960 -0.006 0.000 0.219 31 G C 1.067 175.960 174.900 -0.011 0.000 1.131 31 G CA 0.492 45.597 45.100 0.009 0.000 0.775 31 G HN 0.753 nan 8.290 nan 0.000 0.547 32 E N -0.220 119.999 120.200 0.032 0.000 2.038 32 E HA -0.184 4.163 4.350 -0.006 0.000 0.195 32 E C 1.933 178.491 176.600 -0.069 0.000 1.000 32 E CA 1.136 57.581 56.400 0.074 0.000 0.803 32 E CB -0.523 29.358 29.700 0.302 0.000 0.750 32 E HN 0.550 nan 8.360 nan 0.000 0.448 33 Y N 1.644 121.666 120.300 -0.463 0.000 2.081 33 Y HA -0.329 4.218 4.550 -0.005 0.000 0.280 33 Y C 2.207 177.885 175.900 -0.370 0.000 1.163 33 Y CA 2.254 59.937 58.100 -0.695 0.000 1.135 33 Y CB -0.110 37.762 38.460 -0.979 0.000 0.970 33 Y HN -0.085 nan 8.280 nan 0.000 0.498 34 K N 0.013 120.209 120.400 -0.341 0.000 2.057 34 K HA -0.185 4.132 4.320 -0.006 0.000 0.207 34 K C 2.229 178.515 176.600 -0.523 0.000 1.049 34 K CA 1.193 57.201 56.287 -0.464 0.000 0.931 34 K CB -0.435 31.889 32.500 -0.294 0.000 0.714 34 K HN 0.439 nan 8.250 nan 0.000 0.440 35 A N 1.136 123.807 122.820 -0.250 0.000 1.933 35 A HA -0.118 4.198 4.320 -0.006 0.000 0.218 35 A C 2.073 179.602 177.584 -0.093 0.000 1.175 35 A CA 1.168 53.162 52.037 -0.072 0.000 0.628 35 A CB -0.461 18.545 19.000 0.010 0.000 0.814 35 A HN 0.305 nan 8.150 nan 0.000 0.444 36 L N -0.923 120.181 121.223 -0.198 0.000 2.093 36 L HA -0.144 4.193 4.340 -0.006 0.000 0.208 36 L C 3.080 179.808 176.870 -0.237 0.000 1.085 36 L CA 0.951 55.685 54.840 -0.177 0.000 0.755 36 L CB -0.462 41.500 42.059 -0.162 0.000 0.904 36 L HN 0.421 nan 8.230 nan 0.000 0.435 37 A N -0.650 121.917 122.820 -0.421 0.000 1.877 37 A HA -0.239 4.078 4.320 -0.006 0.000 0.216 37 A C 2.098 179.691 177.584 0.017 0.000 1.186 37 A CA 1.514 53.382 52.037 -0.280 0.000 0.620 37 A CB -0.835 17.920 19.000 -0.410 0.000 0.822 37 A HN 0.326 nan 8.150 nan 0.000 0.443 38 Y N 0.007 120.293 120.300 -0.024 0.000 2.145 38 Y HA -0.247 4.300 4.550 -0.006 0.000 0.286 38 Y C 2.687 178.588 175.900 0.001 0.000 1.145 38 Y CA 1.178 59.294 58.100 0.027 0.000 1.148 38 Y CB -1.151 37.310 38.460 0.001 0.000 0.981 38 Y HN 0.614 nan 8.280 nan 0.000 0.507 39 Q N 0.040 119.914 119.800 0.123 0.000 2.096 39 Q HA -0.209 4.127 4.340 -0.006 0.000 0.204 39 Q C 2.329 178.319 176.000 -0.017 0.000 0.982 39 Q CA 1.961 57.789 55.803 0.042 0.000 0.850 39 Q CB -0.280 28.467 28.738 0.015 0.000 0.901 39 Q HN 0.401 nan 8.270 nan 0.000 0.422 40 A N -0.239 122.527 122.820 -0.090 0.000 1.877 40 A HA -0.173 4.143 4.320 -0.006 0.000 0.216 40 A C 1.691 179.089 177.584 -0.310 0.000 1.186 40 A CA 1.393 53.296 52.037 -0.223 0.000 0.620 40 A CB -0.935 17.850 19.000 -0.359 0.000 0.822 40 A HN 0.591 nan 8.150 nan 0.000 0.443 41 Y N 0.575 120.818 120.300 -0.095 0.000 2.395 41 Y HA -0.077 4.469 4.550 -0.006 0.000 0.293 41 Y C 2.328 178.144 175.900 -0.139 0.000 1.123 41 Y CA 1.045 59.023 58.100 -0.203 0.000 1.227 41 Y CB -0.280 38.138 38.460 -0.070 0.000 1.012 41 Y HN 0.318 nan 8.280 nan 0.000 0.552 42 N N 0.008 118.748 118.700 0.067 0.000 2.106 42 N HA -0.130 4.606 4.740 -0.006 0.000 0.188 42 N C 2.077 177.591 175.510 0.007 0.000 1.029 42 N CA 1.371 54.435 53.050 0.023 0.000 0.848 42 N CB -0.698 37.800 38.487 0.017 0.000 1.007 42 N HN 0.330 nan 8.380 nan 0.000 0.423 43 A N 0.963 123.776 122.820 -0.011 0.000 1.902 43 A HA 0.012 4.329 4.320 -0.006 0.000 0.217 43 A C 2.338 179.925 177.584 0.006 0.000 1.181 43 A CA 1.973 54.009 52.037 -0.002 0.000 0.623 43 A CB -0.894 18.096 19.000 -0.017 0.000 0.818 43 A HN 0.314 nan 8.150 nan 0.000 0.443 44 A N -0.125 122.643 122.820 -0.087 0.000 1.933 44 A HA -0.183 4.133 4.320 -0.006 0.000 0.218 44 A C 2.137 179.844 177.584 0.204 0.000 1.175 44 A CA 2.039 54.009 52.037 -0.111 0.000 0.628 44 A CB -0.467 18.135 19.000 -0.663 0.000 0.814 44 A HN 0.591 nan 8.150 nan 0.000 0.444 45 K N -0.171 120.355 120.400 0.209 0.000 2.026 45 K HA -0.108 4.208 4.320 -0.006 0.000 0.208 45 K C 1.813 178.560 176.600 0.244 0.000 1.048 45 K CA 1.712 58.171 56.287 0.287 0.000 0.929 45 K CB -0.325 32.160 32.500 -0.025 0.000 0.713 45 K HN 0.215 nan 8.250 nan 0.000 0.439 46 V N 1.561 121.561 119.914 0.143 0.000 2.287 46 V HA -0.282 3.834 4.120 -0.006 0.000 0.248 46 V C 2.538 178.766 176.094 0.223 0.000 1.053 46 V CA 2.059 64.447 62.300 0.147 0.000 1.027 46 V CB -0.864 31.042 31.823 0.139 0.000 0.646 46 V HN 0.541 nan 8.190 nan 0.000 0.447 47 A N -0.505 122.447 122.820 0.219 0.000 1.883 47 A HA -0.279 4.037 4.320 -0.006 0.000 0.217 47 A C 2.136 179.870 177.584 0.250 0.000 1.186 47 A CA 2.274 54.438 52.037 0.211 0.000 0.624 47 A CB -0.772 18.327 19.000 0.165 0.000 0.822 47 A HN 0.554 nan 8.150 nan 0.000 0.444 48 F N 1.042 121.112 119.950 0.201 0.000 2.186 48 F HA -0.145 4.378 4.527 -0.005 0.000 0.299 48 F C 1.746 177.630 175.800 0.140 0.000 1.090 48 F CA 1.926 60.051 58.000 0.208 0.000 1.307 48 F CB -0.154 39.042 39.000 0.327 0.000 1.019 48 F HN 0.220 nan 8.300 nan 0.000 0.489 49 D N -0.810 119.681 120.400 0.151 0.000 2.123 49 D HA -0.190 4.446 4.640 -0.006 0.000 0.196 49 D C 2.044 178.222 176.300 -0.204 0.000 0.992 49 D CA 1.469 55.432 54.000 -0.062 0.000 0.833 49 D CB -0.498 40.243 40.800 -0.097 0.000 0.954 49 D HN 0.427 nan 8.370 nan 0.000 0.455 50 H N -0.179 118.880 119.070 -0.019 0.000 2.551 50 H HA 0.335 4.887 4.556 -0.006 0.000 0.266 50 H C 0.447 175.732 175.328 -0.072 0.000 0.964 50 H CA 0.196 56.222 56.048 -0.037 0.000 1.180 50 H CB 0.024 29.778 29.762 -0.013 0.000 1.408 50 H HN -0.021 nan 8.280 nan 0.000 0.563 51 A N 1.747 124.558 122.820 -0.015 0.000 2.524 51 A HA 0.418 4.735 4.320 -0.006 0.000 0.250 51 A C 0.728 178.265 177.584 -0.079 0.000 1.078 51 A CA 0.122 52.127 52.037 -0.053 0.000 0.761 51 A CB -0.309 18.635 19.000 -0.093 0.000 1.012 51 A HN 0.453 nan 8.150 nan 0.000 0.500 52 K N 2.166 122.540 120.400 -0.042 0.000 2.235 52 K HA 0.648 4.964 4.320 -0.006 0.000 0.266 52 K C -0.916 175.663 176.600 -0.035 0.000 0.980 52 K CA -0.496 55.767 56.287 -0.039 0.000 0.849 52 K CB 1.579 34.065 32.500 -0.024 0.000 1.098 52 K HN 0.876 nan 8.250 nan 0.000 0.445 53 V N 1.790 121.682 119.914 -0.037 0.000 2.555 53 V HA 0.686 4.802 4.120 -0.006 0.000 0.302 53 V C 0.525 176.607 176.094 -0.019 0.000 1.038 53 V CA -1.182 61.104 62.300 -0.023 0.000 0.887 53 V CB 1.561 33.371 31.823 -0.022 0.000 0.991 53 V HN 1.182 nan 8.190 nan 0.000 0.434 54 A N 5.651 128.464 122.820 -0.012 0.000 2.565 54 A HA 0.217 4.533 4.320 -0.006 0.000 0.237 54 A C 0.516 178.090 177.584 -0.017 0.000 1.053 54 A CA 0.025 52.055 52.037 -0.012 0.000 0.755 54 A CB -0.073 18.922 19.000 -0.007 0.000 0.980 54 A HN 0.698 nan 8.150 nan 0.000 0.506 55 K N 1.002 121.391 120.400 -0.018 0.000 2.527 55 K HA 0.180 4.497 4.320 -0.006 0.000 0.278 55 K C 1.442 178.028 176.600 -0.023 0.000 0.981 55 K CA 1.413 57.688 56.287 -0.020 0.000 1.009 55 K CB 0.089 32.579 32.500 -0.017 0.000 0.895 55 K HN 1.661 nan 8.250 nan 0.000 0.493 56 G N 2.066 110.848 108.800 -0.030 0.000 2.268 56 G HA2 -0.293 3.664 3.960 -0.006 0.000 0.240 56 G HA3 -0.293 3.664 3.960 -0.006 0.000 0.240 56 G C 0.124 174.990 174.900 -0.055 0.000 1.010 56 G CA 0.396 45.474 45.100 -0.038 0.000 0.618 56 G HN 0.476 nan 8.290 nan 0.000 0.516 57 K N 0.690 121.061 120.400 -0.049 0.000 2.087 57 K HA 0.714 5.031 4.320 -0.006 0.000 0.255 57 K C 0.115 176.670 176.600 -0.075 0.000 0.988 57 K CA -0.298 55.950 56.287 -0.065 0.000 0.915 57 K CB 0.864 33.349 32.500 -0.025 0.000 1.043 57 K HN 0.190 nan 8.250 nan 0.000 0.457 58 K N 1.120 121.444 120.400 -0.126 0.000 2.156 58 K HA 0.296 4.613 4.320 -0.006 0.000 0.254 58 K C -0.782 175.905 176.600 0.146 0.000 0.950 58 K CA -0.665 55.586 56.287 -0.060 0.000 0.849 58 K CB 1.295 33.646 32.500 -0.249 0.000 1.100 58 K HN 0.207 nan 8.250 nan 0.000 0.434 59 K N 1.763 122.270 120.400 0.177 0.000 2.378 59 K HA 0.278 4.595 4.320 -0.006 0.000 0.288 59 K C -0.599 176.214 176.600 0.354 0.000 1.057 59 K CA -0.167 56.248 56.287 0.212 0.000 0.971 59 K CB 0.841 33.407 32.500 0.111 0.000 0.975 59 K HN 0.665 nan 8.250 nan 0.000 0.475 60 A N 3.123 126.130 122.820 0.312 0.000 2.325 60 A HA 0.554 4.870 4.320 -0.006 0.000 0.333 60 A C -0.617 177.041 177.584 0.123 0.000 1.155 60 A CA -0.705 51.462 52.037 0.216 0.000 0.814 60 A CB 1.236 20.335 19.000 0.165 0.000 1.206 60 A HN 0.438 nan 8.150 nan 0.000 0.482 61 V N 2.267 122.221 119.914 0.066 0.000 2.495 61 V HA 0.421 4.538 4.120 -0.006 0.000 0.298 61 V C -0.375 175.704 176.094 -0.025 0.000 1.031 61 V CA -0.518 61.806 62.300 0.039 0.000 0.871 61 V CB 1.663 33.542 31.823 0.094 0.000 0.988 61 V HN 0.659 nan 8.190 nan 0.000 0.432 62 V N 4.061 123.909 119.914 -0.110 0.000 2.435 62 V HA 0.843 4.960 4.120 -0.006 0.000 0.290 62 V C 0.253 176.400 176.094 0.088 0.000 1.030 62 V CA -0.224 62.023 62.300 -0.089 0.000 0.881 62 V CB 1.612 33.204 31.823 -0.385 0.000 0.983 62 V HN 1.021 nan 8.190 nan 0.000 0.445 63 A N 3.581 126.492 122.820 0.152 0.000 2.374 63 A HA 0.653 4.969 4.320 -0.006 0.000 0.305 63 A C -0.691 177.069 177.584 0.294 0.000 1.053 63 A CA -0.658 51.538 52.037 0.265 0.000 0.726 63 A CB 1.392 20.590 19.000 0.330 0.000 1.229 63 A HN 0.841 nan 8.150 nan 0.000 0.431 64 D N 1.413 121.984 120.400 0.284 0.000 2.360 64 D HA 0.356 4.992 4.640 -0.006 0.000 0.242 64 D C 0.808 177.270 176.300 0.270 0.000 1.184 64 D CA -0.068 54.086 54.000 0.257 0.000 0.930 64 D CB 0.529 41.442 40.800 0.189 0.000 1.161 64 D HN 0.341 nan 8.370 nan 0.000 0.447 65 L N 0.271 121.643 121.223 0.248 0.000 2.416 65 L HA 0.166 4.503 4.340 -0.006 0.000 0.188 65 L C 0.310 177.333 176.870 0.255 0.000 1.145 65 L CA -0.117 54.857 54.840 0.224 0.000 0.826 65 L CB -0.192 41.981 42.059 0.191 0.000 1.064 65 L HN 0.387 nan 8.230 nan 0.000 0.490 66 D N 1.865 122.437 120.400 0.287 0.000 2.389 66 D HA 0.076 4.712 4.640 -0.006 0.000 0.263 66 D C 0.201 176.705 176.300 0.340 0.000 1.255 66 D CA 0.656 54.876 54.000 0.366 0.000 0.914 66 D CB 1.065 42.114 40.800 0.416 0.000 1.116 66 D HN 0.153 nan 8.370 nan 0.000 0.502 67 E N 0.250 120.659 120.200 0.348 0.000 3.628 67 E HA -0.183 4.163 4.350 -0.006 0.000 0.309 67 E C 0.689 177.450 176.600 0.268 0.000 0.839 67 E CA 1.360 57.942 56.400 0.303 0.000 1.123 67 E CB -1.492 28.359 29.700 0.252 0.000 1.568 67 E HN 0.490 nan 8.360 nan 0.000 0.440 68 T N -2.063 112.661 114.554 0.283 0.000 3.182 68 T HA 0.289 4.636 4.350 -0.006 0.000 0.244 68 T C 1.531 176.479 174.700 0.413 0.000 0.981 68 T CA 0.787 63.068 62.100 0.301 0.000 1.182 68 T CB 0.115 69.144 68.868 0.268 0.000 1.043 68 T HN 0.081 nan 8.240 nan 0.000 0.424 69 M N 0.168 119.990 119.600 0.371 0.000 2.538 69 M HA 0.401 4.877 4.480 -0.006 0.000 0.259 69 M C -0.308 176.208 176.300 0.361 0.000 1.217 69 M CA 0.409 55.948 55.300 0.398 0.000 1.131 69 M CB 0.754 33.526 32.600 0.287 0.000 1.382 69 M HN 0.031 nan 8.290 nan 0.000 0.520 70 L N 1.125 122.514 121.223 0.276 0.000 2.317 70 L HA 0.366 4.702 4.340 -0.006 0.000 0.281 70 L C -0.731 176.331 176.870 0.320 0.000 1.024 70 L CA -0.746 54.257 54.840 0.272 0.000 0.810 70 L CB 1.385 43.566 42.059 0.203 0.000 1.240 70 L HN -0.052 nan 8.230 nan 0.000 0.427 71 D N 2.209 122.797 120.400 0.314 0.000 2.427 71 D HA 0.150 4.787 4.640 -0.006 0.000 0.226 71 D C -0.057 176.466 176.300 0.372 0.000 1.076 71 D CA -0.287 53.896 54.000 0.305 0.000 0.849 71 D CB 0.736 41.681 40.800 0.241 0.000 1.052 71 D HN 0.348 nan 8.370 nan 0.000 0.515 72 N N 2.223 121.167 118.700 0.406 0.000 2.251 72 N HA -0.058 4.678 4.740 -0.006 0.000 0.217 72 N C 1.391 176.979 175.510 0.129 0.000 1.124 72 N CA 0.058 53.360 53.050 0.420 0.000 0.843 72 N CB 0.619 39.469 38.487 0.607 0.000 1.024 72 N HN 0.480 nan 8.380 nan 0.000 0.501 73 S N 1.595 117.377 115.700 0.136 0.000 2.400 73 S HA -0.048 4.418 4.470 -0.006 0.000 0.232 73 S C -0.790 173.785 174.600 -0.041 0.000 1.025 73 S CA 0.769 59.005 58.200 0.060 0.000 0.993 73 S CB -1.085 62.131 63.200 0.027 0.000 0.808 73 S HN 0.111 nan 8.310 nan 0.000 0.478 74 P HA -0.097 nan 4.420 nan 0.000 0.218 74 P C 1.277 178.358 177.300 -0.365 0.000 1.148 74 P CA 1.037 64.015 63.100 -0.203 0.000 0.822 74 P CB -0.235 31.384 31.700 -0.134 0.000 0.784 75 Y N 0.973 120.752 120.300 -0.869 0.000 2.145 75 Y HA -0.187 4.356 4.550 -0.011 0.000 0.286 75 Y C 2.383 178.225 175.900 -0.097 0.000 1.145 75 Y CA 1.786 59.492 58.100 -0.658 0.000 1.148 75 Y CB -1.019 36.871 38.460 -0.949 0.000 0.981 75 Y HN -0.109 nan 8.280 nan 0.000 0.507 76 A N 0.237 123.037 122.820 -0.034 0.000 1.940 76 A HA -0.134 4.182 4.320 -0.006 0.000 0.219 76 A C 2.471 180.028 177.584 -0.045 0.000 1.176 76 A CA 1.781 53.815 52.037 -0.004 0.000 0.631 76 A CB -1.749 17.321 19.000 0.116 0.000 0.814 76 A HN 0.620 nan 8.150 nan 0.000 0.446 77 G N -1.797 106.984 108.800 -0.032 0.000 2.422 77 G HA2 -0.281 3.676 3.960 -0.006 0.000 0.218 77 G HA3 -0.281 3.676 3.960 -0.006 0.000 0.218 77 G C 1.395 176.292 174.900 -0.005 0.000 1.146 77 G CA 1.062 46.155 45.100 -0.012 0.000 0.769 77 G HN 0.727 nan 8.290 nan 0.000 0.547 78 W N 1.168 122.333 121.300 -0.226 0.000 2.381 78 W HA -0.028 4.628 4.660 -0.007 0.000 0.301 78 W C 2.782 179.151 176.519 -0.250 0.000 1.205 78 W CA 1.517 58.725 57.345 -0.227 0.000 1.285 78 W CB -0.049 29.255 29.460 -0.260 0.000 1.133 78 W HN 0.262 nan 8.180 nan 0.000 0.521 79 Q N -0.155 119.483 119.800 -0.269 0.000 2.077 79 Q HA -0.256 4.080 4.340 -0.006 0.000 0.206 79 Q C 2.121 177.938 176.000 -0.305 0.000 0.989 79 Q CA 2.499 58.071 55.803 -0.385 0.000 0.853 79 Q CB -0.813 27.786 28.738 -0.233 0.000 0.907 79 Q HN 0.231 nan 8.270 nan 0.000 0.418 80 V N 1.077 120.882 119.914 -0.182 0.000 2.255 80 V HA -0.301 3.815 4.120 -0.006 0.000 0.247 80 V C 2.118 178.116 176.094 -0.161 0.000 1.051 80 V CA 2.020 64.245 62.300 -0.124 0.000 1.018 80 V CB -0.614 31.174 31.823 -0.059 0.000 0.641 80 V HN 0.404 nan 8.190 nan 0.000 0.445 81 Q N -0.126 119.562 119.800 -0.187 0.000 2.291 81 Q HA -0.113 4.224 4.340 -0.006 0.000 0.206 81 Q C 1.213 177.054 176.000 -0.264 0.000 0.976 81 Q CA 1.075 56.767 55.803 -0.185 0.000 0.875 81 Q CB -0.082 28.571 28.738 -0.141 0.000 0.927 81 Q HN 0.664 nan 8.270 nan 0.000 0.450 82 N N 0.093 118.545 118.700 -0.412 0.000 2.170 82 N HA 0.046 4.783 4.740 -0.006 0.000 0.222 82 N C -0.790 174.505 175.510 -0.357 0.000 1.218 82 N CA -0.002 52.774 53.050 -0.458 0.000 0.889 82 N CB 0.792 38.797 38.487 -0.803 0.000 1.083 82 N HN 0.112 nan 8.380 nan 0.000 0.520 83 N N 1.739 120.277 118.700 -0.271 0.000 2.705 83 N HA -0.158 4.578 4.740 -0.006 0.000 0.255 83 N C -0.899 174.495 175.510 -0.194 0.000 1.008 83 N CA 1.041 53.980 53.050 -0.185 0.000 0.742 83 N CB -0.764 37.646 38.487 -0.128 0.000 0.906 83 N HN 0.300 nan 8.380 nan 0.000 0.541 84 K N 0.515 120.758 120.400 -0.262 0.000 2.235 84 K HA 0.442 4.759 4.320 -0.006 0.000 0.266 84 K C -2.090 174.459 176.600 -0.086 0.000 0.980 84 K CA -1.487 54.671 56.287 -0.216 0.000 0.849 84 K CB 2.202 34.463 32.500 -0.399 0.000 1.098 84 K HN 0.043 nan 8.250 nan 0.000 0.445 85 P HA 0.117 nan 4.420 nan 0.000 0.275 85 P C -0.122 177.273 177.300 0.159 0.000 1.266 85 P CA -0.618 62.531 63.100 0.081 0.000 0.793 85 P CB 0.448 32.194 31.700 0.077 0.000 1.074 86 F N 0.914 120.930 119.950 0.109 0.000 2.607 86 F HA 0.091 4.619 4.527 0.002 0.000 0.374 86 F C 0.579 176.464 175.800 0.142 0.000 1.104 86 F CA 1.078 59.175 58.000 0.162 0.000 1.296 86 F CB 0.029 39.056 39.000 0.045 0.000 1.085 86 F HN 0.178 nan 8.300 nan 0.000 0.584 87 D N 4.297 124.341 120.400 -0.592 0.000 2.616 87 D HA 0.170 4.806 4.640 -0.006 0.000 0.238 87 D C 0.872 176.895 176.300 -0.461 0.000 1.354 87 D CA 0.069 53.892 54.000 -0.296 0.000 0.970 87 D CB 1.576 42.353 40.800 -0.039 0.000 1.369 87 D HN 0.757 nan 8.370 nan 0.000 0.585 88 G N 2.812 111.477 108.800 -0.225 0.000 2.517 88 G HA2 -0.358 3.598 3.960 -0.006 0.000 0.222 88 G HA3 -0.358 3.598 3.960 -0.006 0.000 0.222 88 G C 1.510 176.427 174.900 0.029 0.000 1.109 88 G CA 1.876 46.958 45.100 -0.030 0.000 0.746 88 G HN 0.586 nan 8.290 nan 0.000 0.576 89 K N 0.505 120.908 120.400 0.006 0.000 2.137 89 K HA 0.064 4.380 4.320 -0.006 0.000 0.202 89 K C 2.080 178.689 176.600 0.015 0.000 1.052 89 K CA 1.484 57.784 56.287 0.022 0.000 0.961 89 K CB -0.705 31.808 32.500 0.021 0.000 0.741 89 K HN 0.242 nan 8.250 nan 0.000 0.452 90 D N -0.410 120.010 120.400 0.033 0.000 2.123 90 D HA -0.186 4.451 4.640 -0.006 0.000 0.196 90 D C 1.691 178.022 176.300 0.052 0.000 0.992 90 D CA 1.023 55.060 54.000 0.061 0.000 0.833 90 D CB -0.328 40.614 40.800 0.238 0.000 0.954 90 D HN 0.681 nan 8.370 nan 0.000 0.455 91 W N 1.715 122.881 121.300 -0.224 0.000 2.358 91 W HA -0.187 4.469 4.660 -0.007 0.000 0.303 91 W C 1.615 178.071 176.519 -0.105 0.000 1.208 91 W CA 1.566 58.714 57.345 -0.330 0.000 1.274 91 W CB -0.255 28.972 29.460 -0.389 0.000 1.138 91 W HN -0.053 nan 8.180 nan 0.000 0.515 92 T N 0.616 115.124 114.554 -0.077 0.000 2.821 92 T HA -0.200 4.146 4.350 -0.006 0.000 0.267 92 T C 1.949 176.513 174.700 -0.226 0.000 1.046 92 T CA 1.560 63.568 62.100 -0.153 0.000 1.139 92 T CB -0.387 68.465 68.868 -0.027 0.000 0.871 92 T HN 0.172 nan 8.240 nan 0.000 0.454 93 R N -0.116 120.287 120.500 -0.162 0.000 2.081 93 R HA -0.099 4.238 4.340 -0.006 0.000 0.235 93 R C 2.436 178.614 176.300 -0.204 0.000 1.131 93 R CA 1.397 57.398 56.100 -0.164 0.000 0.960 93 R CB -0.366 29.858 30.300 -0.127 0.000 0.856 93 R HN 0.626 nan 8.270 nan 0.000 0.436 94 W N 1.024 122.076 121.300 -0.414 0.000 2.317 94 W HA -0.246 4.407 4.660 -0.012 0.000 0.318 94 W C 1.518 177.733 176.519 -0.507 0.000 1.227 94 W CA 1.540 58.605 57.345 -0.467 0.000 1.269 94 W CB -0.510 28.615 29.460 -0.558 0.000 1.155 94 W HN -0.043 nan 8.180 nan 0.000 0.484 95 V N 1.803 121.149 119.914 -0.947 0.000 2.282 95 V HA -0.344 3.772 4.120 -0.006 0.000 0.249 95 V C 2.069 177.788 176.094 -0.624 0.000 1.057 95 V CA 2.574 64.335 62.300 -0.900 0.000 1.032 95 V CB -1.102 30.341 31.823 -0.633 0.000 0.645 95 V HN 0.069 nan 8.190 nan 0.000 0.447 96 D N -0.154 119.984 120.400 -0.437 0.000 2.264 96 D HA -0.045 4.591 4.640 -0.006 0.000 0.208 96 D C 2.123 178.236 176.300 -0.311 0.000 0.966 96 D CA 1.240 55.051 54.000 -0.314 0.000 0.864 96 D CB -0.170 40.499 40.800 -0.217 0.000 0.933 96 D HN 0.455 nan 8.370 nan 0.000 0.499 97 A N 0.575 123.168 122.820 -0.378 0.000 2.019 97 A HA -0.138 4.179 4.320 -0.006 0.000 0.219 97 A C 0.952 178.322 177.584 -0.356 0.000 1.164 97 A CA 0.694 52.539 52.037 -0.320 0.000 0.644 97 A CB -0.344 18.491 19.000 -0.275 0.000 0.805 97 A HN 0.250 nan 8.150 nan 0.000 0.449 98 R N -1.749 118.456 120.500 -0.492 0.000 3.209 98 R HA -0.191 4.145 4.340 -0.006 0.000 0.252 98 R C -0.102 175.994 176.300 -0.341 0.000 0.958 98 R CA 1.021 56.883 56.100 -0.397 0.000 0.651 98 R CB -2.075 28.074 30.300 -0.252 0.000 1.142 98 R HN 0.774 nan 8.270 nan 0.000 0.441 99 Q N -1.010 118.484 119.800 -0.509 0.000 2.127 99 Q HA 0.189 4.526 4.340 -0.006 0.000 0.222 99 Q C -0.374 175.531 176.000 -0.159 0.000 0.794 99 Q CA -0.228 55.417 55.803 -0.263 0.000 1.010 99 Q CB 1.254 29.932 28.738 -0.101 0.000 1.170 99 Q HN 0.272 nan 8.270 nan 0.000 0.479 100 S N 1.748 117.251 115.700 -0.328 0.000 2.561 100 S HA 0.039 4.506 4.470 -0.006 0.000 0.294 100 S C 0.276 174.947 174.600 0.120 0.000 1.294 100 S CA 0.472 58.674 58.200 0.002 0.000 1.055 100 S CB 0.443 63.608 63.200 -0.059 0.000 0.819 100 S HN 0.239 nan 8.310 nan 0.000 0.503 101 R N 0.848 121.479 120.500 0.219 0.000 2.797 101 R HA 0.729 5.066 4.340 -0.006 0.000 0.251 101 R C -0.418 176.014 176.300 0.220 0.000 1.107 101 R CA -0.923 55.290 56.100 0.188 0.000 1.084 101 R CB 0.943 31.352 30.300 0.183 0.000 1.205 101 R HN 0.615 nan 8.270 nan 0.000 0.515 102 A N 1.042 123.983 122.820 0.201 0.000 2.292 102 A HA 0.395 4.711 4.320 -0.006 0.000 0.319 102 A C -0.084 177.633 177.584 0.222 0.000 1.206 102 A CA -0.678 51.508 52.037 0.247 0.000 0.835 102 A CB 0.993 20.086 19.000 0.155 0.000 1.164 102 A HN 0.408 nan 8.150 nan 0.000 0.505 103 V N 4.410 124.494 119.914 0.283 0.000 2.599 103 V HA 0.091 4.207 4.120 -0.006 0.000 0.300 103 V C -1.935 174.269 176.094 0.184 0.000 1.034 103 V CA -0.555 61.913 62.300 0.280 0.000 1.115 103 V CB 0.452 32.497 31.823 0.369 0.000 0.934 103 V HN 0.769 nan 8.190 nan 0.000 0.485 104 P HA 0.224 nan 4.420 nan 0.000 0.265 104 P C 0.974 178.366 177.300 0.153 0.000 1.193 104 P CA 1.377 64.486 63.100 0.016 0.000 0.765 104 P CB 0.596 32.080 31.700 -0.359 0.000 0.823 105 G N 2.521 111.478 108.800 0.262 0.000 2.299 105 G HA2 -0.347 3.610 3.960 -0.006 0.000 0.237 105 G HA3 -0.347 3.610 3.960 -0.006 0.000 0.237 105 G C 1.214 175.882 174.900 -0.386 0.000 1.027 105 G CA 0.496 45.694 45.100 0.163 0.000 0.619 105 G HN 0.661 nan 8.290 nan 0.000 0.513 106 A N 0.232 122.747 122.820 -0.509 0.000 1.873 106 A HA 0.355 4.671 4.320 -0.006 0.000 0.215 106 A C 2.600 180.035 177.584 -0.249 0.000 1.186 106 A CA 2.751 54.402 52.037 -0.644 0.000 0.616 106 A CB -0.610 18.390 19.000 -0.000 0.000 0.823 106 A HN 1.100 nan 8.150 nan 0.000 0.442 107 V N 0.357 120.024 119.914 -0.412 0.000 2.295 107 V HA -0.282 3.835 4.120 -0.006 0.000 0.246 107 V C 2.494 178.425 176.094 -0.272 0.000 1.049 107 V CA 2.503 64.413 62.300 -0.650 0.000 1.024 107 V CB -1.005 30.377 31.823 -0.734 0.000 0.648 107 V HN 0.644 nan 8.190 nan 0.000 0.447 108 E N -0.129 119.972 120.200 -0.165 0.000 2.077 108 E HA -0.207 4.139 4.350 -0.006 0.000 0.193 108 E C 1.870 178.475 176.600 0.009 0.000 0.989 108 E CA 1.481 57.843 56.400 -0.063 0.000 0.800 108 E CB -0.471 29.203 29.700 -0.043 0.000 0.746 108 E HN 0.613 nan 8.360 nan 0.000 0.452 109 F N 1.856 121.717 119.950 -0.148 0.000 2.075 109 F HA -0.199 4.324 4.527 -0.007 0.000 0.297 109 F C 2.011 177.812 175.800 0.001 0.000 1.113 109 F CA 1.836 59.795 58.000 -0.067 0.000 1.218 109 F CB -0.578 38.371 39.000 -0.085 0.000 0.984 109 F HN -0.026 nan 8.300 nan 0.000 0.472 110 N N 0.386 119.001 118.700 -0.141 0.000 2.036 110 N HA -0.272 4.464 4.740 -0.006 0.000 0.195 110 N C 1.533 176.934 175.510 -0.183 0.000 1.037 110 N CA 2.166 55.134 53.050 -0.135 0.000 0.855 110 N CB -0.369 38.285 38.487 0.279 0.000 1.033 110 N HN 0.244 nan 8.380 nan 0.000 0.423 111 N N -0.777 117.868 118.700 -0.091 0.000 2.223 111 N HA -0.177 4.560 4.740 -0.006 0.000 0.185 111 N C 1.387 176.857 175.510 -0.065 0.000 1.016 111 N CA 0.800 53.807 53.050 -0.071 0.000 0.863 111 N CB -0.656 37.803 38.487 -0.047 0.000 0.983 111 N HN 0.460 nan 8.380 nan 0.000 0.429 112 Y N 1.783 121.979 120.300 -0.175 0.000 2.114 112 Y HA -0.184 4.363 4.550 -0.006 0.000 0.284 112 Y C 2.264 178.069 175.900 -0.159 0.000 1.143 112 Y CA 1.284 59.340 58.100 -0.073 0.000 1.135 112 Y CB -0.469 37.938 38.460 -0.089 0.000 0.980 112 Y HN -0.198 nan 8.280 nan 0.000 0.499 113 V N 1.172 120.796 119.914 -0.484 0.000 2.252 113 V HA -0.388 3.729 4.120 -0.006 0.000 0.249 113 V C 2.030 177.865 176.094 -0.432 0.000 1.056 113 V CA 2.388 64.139 62.300 -0.915 0.000 1.022 113 V CB -0.813 30.295 31.823 -1.192 0.000 0.641 113 V HN 0.474 nan 8.190 nan 0.000 0.445 114 N N 0.470 118.975 118.700 -0.324 0.000 2.364 114 N HA -0.093 4.644 4.740 -0.006 0.000 0.183 114 N C 1.744 177.146 175.510 -0.180 0.000 1.022 114 N CA 1.543 54.468 53.050 -0.209 0.000 0.883 114 N CB -0.202 38.182 38.487 -0.172 0.000 0.965 114 N HN 0.686 nan 8.380 nan 0.000 0.438 115 S N -1.812 113.743 115.700 -0.243 0.000 2.540 115 S HA 0.151 4.618 4.470 -0.006 0.000 0.218 115 S C 0.130 174.389 174.600 -0.568 0.000 0.977 115 S CA -0.287 57.704 58.200 -0.348 0.000 0.918 115 S CB -0.203 62.782 63.200 -0.359 0.000 0.806 115 S HN 0.274 nan 8.310 nan 0.000 0.496 116 H N 1.167 120.125 119.070 -0.187 0.000 2.471 116 H HA 0.472 5.025 4.556 -0.006 0.000 0.234 116 H C -0.062 175.303 175.328 0.062 0.000 1.388 116 H CA -0.532 55.443 56.048 -0.123 0.000 1.198 116 H CB 0.614 30.186 29.762 -0.316 0.000 1.714 116 H HN 0.209 nan 8.280 nan 0.000 0.536 117 K N -0.157 120.296 120.400 0.090 0.000 3.209 117 K HA -0.143 4.174 4.320 -0.006 0.000 0.289 117 K C -0.283 176.440 176.600 0.206 0.000 1.191 117 K CA 0.886 57.234 56.287 0.101 0.000 0.851 117 K CB -1.350 31.181 32.500 0.051 0.000 1.242 117 K HN 0.684 nan 8.250 nan 0.000 0.480 118 G N -0.303 108.665 108.800 0.280 0.000 2.816 118 G HA2 0.667 4.623 3.960 -0.006 0.000 0.288 118 G HA3 0.667 4.623 3.960 -0.006 0.000 0.288 118 G C -1.570 173.368 174.900 0.063 0.000 1.334 118 G CA -0.530 44.757 45.100 0.312 0.000 0.978 118 G HN 0.161 nan 8.290 nan 0.000 0.493 119 K N -0.036 120.361 120.400 -0.003 0.000 2.507 119 K HA 0.528 4.844 4.320 -0.006 0.000 0.251 119 K C -0.963 175.359 176.600 -0.464 0.000 0.943 119 K CA -0.517 55.592 56.287 -0.297 0.000 0.794 119 K CB 1.837 34.095 32.500 -0.405 0.000 1.188 119 K HN 0.325 nan 8.250 nan 0.000 0.428 120 V N 5.468 125.050 119.914 -0.555 0.000 2.488 120 V HA 0.433 4.550 4.120 -0.006 0.000 0.277 120 V C -0.400 175.090 176.094 -1.007 0.000 1.046 120 V CA -0.234 61.713 62.300 -0.590 0.000 0.986 120 V CB 0.048 31.585 31.823 -0.477 0.000 0.989 120 V HN 0.567 nan 8.190 nan 0.000 0.475 121 F N 3.736 123.325 119.950 -0.600 0.000 2.443 121 F HA 0.536 5.059 4.527 -0.007 0.000 0.335 121 F C -0.148 175.300 175.800 -0.587 0.000 1.104 121 F CA -0.702 56.948 58.000 -0.584 0.000 1.013 121 F CB 1.358 40.178 39.000 -0.299 0.000 1.136 121 F HN 0.397 nan 8.300 nan 0.000 0.470 122 Y N 2.482 122.792 120.300 0.017 0.000 2.518 122 Y HA 0.472 5.019 4.550 -0.005 0.000 0.344 122 Y C -0.299 175.727 175.900 0.210 0.000 0.982 122 Y CA -0.993 57.100 58.100 -0.011 0.000 1.234 122 Y CB 0.430 38.669 38.460 -0.368 0.000 1.114 122 Y HN 0.160 nan 8.280 nan 0.000 0.515 123 V N 3.574 123.695 119.914 0.346 0.000 2.318 123 V HA 0.434 4.551 4.120 -0.006 0.000 0.271 123 V C 0.088 176.361 176.094 0.298 0.000 1.030 123 V CA -0.240 62.271 62.300 0.351 0.000 0.844 123 V CB 1.151 33.216 31.823 0.404 0.000 1.015 123 V HN 0.813 nan 8.190 nan 0.000 0.460 124 T N 2.980 117.698 114.554 0.272 0.000 2.923 124 T HA 0.369 4.715 4.350 -0.006 0.000 0.311 124 T C 0.212 175.014 174.700 0.170 0.000 1.183 124 T CA -0.600 61.638 62.100 0.231 0.000 1.020 124 T CB 1.668 70.704 68.868 0.281 0.000 1.165 124 T HN 0.471 nan 8.240 nan 0.000 0.482 125 N N 2.090 120.866 118.700 0.127 0.000 2.268 125 N HA 0.194 4.930 4.740 -0.006 0.000 0.204 125 N C 0.390 175.956 175.510 0.092 0.000 1.124 125 N CA -0.073 53.023 53.050 0.076 0.000 0.838 125 N CB 0.148 38.646 38.487 0.018 0.000 0.994 125 N HN 0.468 nan 8.380 nan 0.000 0.489 126 R N 1.092 121.690 120.500 0.165 0.000 2.679 126 R HA 0.081 4.418 4.340 -0.006 0.000 0.268 126 R C 0.220 176.603 176.300 0.140 0.000 1.044 126 R CA 0.330 56.559 56.100 0.216 0.000 1.105 126 R CB 0.730 31.173 30.300 0.238 0.000 0.989 126 R HN -0.017 nan 8.270 nan 0.000 0.447 127 K N 1.701 122.179 120.400 0.129 0.000 2.322 127 K HA -0.053 4.263 4.320 -0.006 0.000 0.283 127 K C 0.482 177.106 176.600 0.039 0.000 1.042 127 K CA -0.052 56.281 56.287 0.076 0.000 0.958 127 K CB 0.881 33.425 32.500 0.073 0.000 0.984 127 K HN 0.534 nan 8.250 nan 0.000 0.473 128 D N 1.803 122.222 120.400 0.030 0.000 2.117 128 D HA -0.193 4.443 4.640 -0.006 0.000 0.197 128 D C 1.618 177.907 176.300 -0.019 0.000 0.987 128 D CA 2.035 56.037 54.000 0.004 0.000 0.829 128 D CB 0.295 41.102 40.800 0.012 0.000 0.961 128 D HN 0.557 nan 8.370 nan 0.000 0.460 129 S N -0.622 115.074 115.700 -0.007 0.000 2.351 129 S HA -0.222 4.244 4.470 -0.006 0.000 0.220 129 S C 2.034 176.617 174.600 -0.028 0.000 1.035 129 S CA 1.795 59.986 58.200 -0.016 0.000 1.031 129 S CB -0.723 62.474 63.200 -0.005 0.000 0.928 129 S HN 0.341 nan 8.310 nan 0.000 0.433 130 S N -0.161 115.527 115.700 -0.019 0.000 2.603 130 S HA 0.383 4.849 4.470 -0.006 0.000 0.232 130 S C 0.855 175.424 174.600 -0.053 0.000 1.016 130 S CA -0.358 57.823 58.200 -0.032 0.000 0.976 130 S CB 0.154 63.347 63.200 -0.012 0.000 0.921 130 S HN 0.576 nan 8.310 nan 0.000 0.516 131 E N 0.493 120.663 120.200 -0.050 0.000 2.639 131 E HA 0.243 4.590 4.350 -0.006 0.000 0.225 131 E C 1.322 177.850 176.600 -0.121 0.000 0.921 131 E CA -0.167 56.190 56.400 -0.072 0.000 1.184 131 E CB 0.366 30.078 29.700 0.019 0.000 1.160 131 E HN 0.412 nan 8.360 nan 0.000 0.547 132 K N 1.647 121.967 120.400 -0.133 0.000 2.032 132 K HA -0.138 4.179 4.320 -0.006 0.000 0.209 132 K C 2.061 178.498 176.600 -0.272 0.000 1.048 132 K CA 1.522 57.674 56.287 -0.225 0.000 0.927 132 K CB -0.041 32.343 32.500 -0.194 0.000 0.712 132 K HN 0.093 nan 8.250 nan 0.000 0.441 133 A N 0.678 123.376 122.820 -0.203 0.000 1.858 133 A HA -0.062 4.254 4.320 -0.006 0.000 0.216 133 A C 2.419 179.881 177.584 -0.204 0.000 1.190 133 A CA 1.906 53.829 52.037 -0.190 0.000 0.617 133 A CB -1.369 17.545 19.000 -0.143 0.000 0.827 133 A HN 0.563 nan 8.150 nan 0.000 0.443 134 G N -1.202 107.471 108.800 -0.212 0.000 2.422 134 G HA2 -0.148 3.809 3.960 -0.006 0.000 0.218 134 G HA3 -0.148 3.809 3.960 -0.006 0.000 0.218 134 G C 1.560 176.310 174.900 -0.249 0.000 1.146 134 G CA 1.702 46.657 45.100 -0.242 0.000 0.769 134 G HN 0.440 nan 8.290 nan 0.000 0.547 135 T N 1.467 115.870 114.554 -0.252 0.000 2.643 135 T HA -0.066 4.280 4.350 -0.006 0.000 0.264 135 T C 2.389 176.933 174.700 -0.260 0.000 1.045 135 T CA 1.115 63.071 62.100 -0.241 0.000 1.155 135 T CB -0.203 68.525 68.868 -0.233 0.000 0.863 135 T HN 0.242 nan 8.240 nan 0.000 0.420 136 I N 1.358 121.710 120.570 -0.363 0.000 2.163 136 I HA -0.212 3.954 4.170 -0.006 0.000 0.243 136 I C 2.369 178.401 176.117 -0.141 0.000 1.085 136 I CA 1.330 62.455 61.300 -0.292 0.000 1.347 136 I CB -0.584 37.203 38.000 -0.356 0.000 1.044 136 I HN 0.167 nan 8.210 nan 0.000 0.408 137 D N 1.162 121.474 120.400 -0.148 0.000 2.106 137 D HA -0.210 4.426 4.640 -0.006 0.000 0.191 137 D C 1.814 178.066 176.300 -0.080 0.000 0.997 137 D CA 1.524 55.459 54.000 -0.107 0.000 0.834 137 D CB -0.427 40.297 40.800 -0.127 0.000 0.956 137 D HN 0.275 nan 8.370 nan 0.000 0.448 138 D N -0.503 119.834 120.400 -0.106 0.000 2.144 138 D HA -0.084 4.553 4.640 -0.006 0.000 0.199 138 D C 2.212 178.531 176.300 0.030 0.000 0.984 138 D CA 0.616 54.577 54.000 -0.066 0.000 0.834 138 D CB -0.188 40.541 40.800 -0.117 0.000 0.955 138 D HN 0.269 nan 8.370 nan 0.000 0.465 139 M N 0.119 119.728 119.600 0.015 0.000 2.132 139 M HA -0.115 4.361 4.480 -0.006 0.000 0.263 139 M C 2.069 178.514 176.300 0.241 0.000 1.065 139 M CA 1.168 56.546 55.300 0.130 0.000 1.122 139 M CB -0.070 32.452 32.600 -0.130 0.000 1.365 139 M HN -0.103 nan 8.290 nan 0.000 0.411 140 K N 0.054 120.519 120.400 0.109 0.000 2.009 140 K HA -0.196 4.120 4.320 -0.006 0.000 0.210 140 K C 2.084 178.725 176.600 0.067 0.000 1.049 140 K CA 1.499 57.837 56.287 0.085 0.000 0.929 140 K CB -0.312 32.209 32.500 0.035 0.000 0.714 140 K HN 0.230 nan 8.250 nan 0.000 0.440 141 R N 1.237 121.763 120.500 0.043 0.000 2.103 141 R HA -0.147 4.190 4.340 -0.006 0.000 0.242 141 R C 2.017 178.342 176.300 0.042 0.000 1.142 141 R CA 1.469 57.585 56.100 0.026 0.000 0.960 141 R CB -0.287 30.014 30.300 0.002 0.000 0.858 141 R HN 0.151 nan 8.270 nan 0.000 0.439 142 L N -0.745 120.534 121.223 0.095 0.000 2.465 142 L HA 0.117 4.454 4.340 -0.006 0.000 0.224 142 L C 1.346 178.184 176.870 -0.054 0.000 1.145 142 L CA 0.774 55.657 54.840 0.071 0.000 0.834 142 L CB 0.156 42.334 42.059 0.198 0.000 0.944 142 L HN 0.699 nan 8.230 nan 0.000 0.451 143 G N -1.041 107.756 108.800 -0.005 0.000 2.163 143 G HA2 -0.250 3.706 3.960 -0.006 0.000 0.213 143 G HA3 -0.250 3.706 3.960 -0.006 0.000 0.213 143 G C 0.084 174.921 174.900 -0.105 0.000 0.991 143 G CA -0.726 44.328 45.100 -0.076 0.000 0.653 143 G HN 0.119 nan 8.290 nan 0.000 0.518 144 F N 2.114 122.062 119.950 -0.003 0.000 2.571 144 F HA 0.312 4.836 4.527 -0.006 0.000 0.384 144 F C 0.961 176.766 175.800 0.009 0.000 1.058 144 F CA -0.459 57.542 58.000 0.001 0.000 1.200 144 F CB 0.379 39.367 39.000 -0.020 0.000 1.077 144 F HN -0.039 nan 8.300 nan 0.000 0.558 145 N N 2.030 120.819 118.700 0.150 0.000 2.529 145 N HA 0.354 5.090 4.740 -0.006 0.000 0.278 145 N C 0.704 176.282 175.510 0.113 0.000 1.146 145 N CA 0.470 53.574 53.050 0.089 0.000 0.980 145 N CB 1.311 39.808 38.487 0.018 0.000 1.124 145 N HN 0.827 nan 8.380 nan 0.000 0.458 146 G N -0.026 108.824 108.800 0.083 0.000 2.248 146 G HA2 -0.216 3.741 3.960 -0.006 0.000 0.263 146 G HA3 -0.216 3.741 3.960 -0.006 0.000 0.263 146 G C 0.266 175.255 174.900 0.147 0.000 1.082 146 G CA 0.274 45.413 45.100 0.065 0.000 0.863 146 G HN 0.684 nan 8.290 nan 0.000 0.495 147 V N -1.571 118.457 119.914 0.189 0.000 3.189 147 V HA 0.474 4.590 4.120 -0.006 0.000 0.366 147 V C 1.068 177.380 176.094 0.364 0.000 1.313 147 V CA -0.003 62.490 62.300 0.321 0.000 1.302 147 V CB -0.024 31.958 31.823 0.265 0.000 1.260 147 V HN 0.664 nan 8.190 nan 0.000 0.484 148 E N 0.102 120.443 120.200 0.234 0.000 2.408 148 E HA -0.037 4.309 4.350 -0.006 0.000 0.259 148 E C 0.808 177.583 176.600 0.292 0.000 1.110 148 E CA 0.241 56.753 56.400 0.187 0.000 0.929 148 E CB 1.368 31.133 29.700 0.108 0.000 0.971 148 E HN 0.405 nan 8.360 nan 0.000 0.438 149 E N 1.600 121.914 120.200 0.189 0.000 2.108 149 E HA -0.275 4.071 4.350 -0.006 0.000 0.203 149 E C 1.922 178.652 176.600 0.216 0.000 1.022 149 E CA 2.778 59.282 56.400 0.174 0.000 0.823 149 E CB -0.269 29.466 29.700 0.058 0.000 0.744 149 E HN 0.690 nan 8.360 nan 0.000 0.456 150 S N -0.575 115.212 115.700 0.146 0.000 2.469 150 S HA -0.088 4.379 4.470 -0.006 0.000 0.238 150 S C 1.999 176.703 174.600 0.173 0.000 0.998 150 S CA 0.925 59.193 58.200 0.115 0.000 0.957 150 S CB -0.180 63.094 63.200 0.123 0.000 0.764 150 S HN 0.361 nan 8.310 nan 0.000 0.514 151 A N 0.114 123.038 122.820 0.173 0.000 2.119 151 A HA 0.400 4.717 4.320 -0.006 0.000 0.216 151 A C 0.376 178.037 177.584 0.129 0.000 1.152 151 A CA 0.017 52.077 52.037 0.039 0.000 0.708 151 A CB -0.414 18.491 19.000 -0.158 0.000 0.805 151 A HN 0.514 nan 8.150 nan 0.000 0.460 152 F N -1.108 118.971 119.950 0.215 0.000 2.420 152 F HA 0.465 4.990 4.527 -0.003 0.000 0.342 152 F C -0.442 175.354 175.800 -0.007 0.000 1.113 152 F CA -0.344 57.791 58.000 0.226 0.000 1.059 152 F CB 1.031 40.107 39.000 0.127 0.000 1.128 152 F HN 0.097 nan 8.300 nan 0.000 0.475 153 Y N 4.644 125.139 120.300 0.325 0.000 2.915 153 Y HA 0.321 4.868 4.550 -0.006 0.000 0.350 153 Y C -0.144 175.873 175.900 0.194 0.000 1.061 153 Y CA -0.655 57.570 58.100 0.207 0.000 1.179 153 Y CB 0.315 38.856 38.460 0.135 0.000 1.180 153 Y HN 0.301 nan 8.280 nan 0.000 0.605 154 L N 1.887 123.258 121.223 0.246 0.000 2.456 154 L HA 0.256 4.593 4.340 -0.006 0.000 0.257 154 L C 0.563 177.509 176.870 0.127 0.000 1.162 154 L CA -0.565 54.388 54.840 0.188 0.000 0.808 154 L CB 0.994 43.127 42.059 0.123 0.000 1.136 154 L HN 0.447 nan 8.230 nan 0.000 0.466 155 K N 1.262 121.721 120.400 0.097 0.000 2.401 155 K HA 0.055 4.371 4.320 -0.006 0.000 0.278 155 K C 0.080 176.706 176.600 0.043 0.000 1.018 155 K CA -0.225 56.096 56.287 0.058 0.000 0.981 155 K CB 0.839 33.365 32.500 0.043 0.000 0.933 155 K HN 0.471 nan 8.250 nan 0.000 0.477 156 K N 2.800 123.217 120.400 0.028 0.000 3.784 156 K HA 0.065 4.381 4.320 -0.006 0.000 0.226 156 K C 1.868 178.474 176.600 0.009 0.000 1.180 156 K CA 0.897 57.195 56.287 0.019 0.000 1.557 156 K CB -1.075 31.436 32.500 0.018 0.000 2.225 156 K HN 0.691 nan 8.250 nan 0.000 0.479 157 D N 2.627 123.028 120.400 0.002 0.000 2.149 157 D HA -0.055 4.582 4.640 -0.006 0.000 0.206 157 D C 0.818 177.109 176.300 -0.014 0.000 0.967 157 D CA 1.016 55.014 54.000 -0.004 0.000 0.848 157 D CB -0.169 40.629 40.800 -0.004 0.000 0.998 157 D HN 0.345 nan 8.370 nan 0.000 0.474 158 K N -0.544 119.836 120.400 -0.034 0.000 2.138 158 K HA 0.595 4.912 4.320 -0.006 0.000 0.263 158 K C 0.255 176.801 176.600 -0.089 0.000 0.965 158 K CA -0.322 55.924 56.287 -0.067 0.000 0.868 158 K CB 2.362 34.797 32.500 -0.108 0.000 1.083 158 K HN -0.064 nan 8.250 nan 0.000 0.443 159 S N 1.213 116.860 115.700 -0.090 0.000 2.436 159 S HA 0.009 4.475 4.470 -0.006 0.000 0.228 159 S C 0.828 175.265 174.600 -0.273 0.000 1.014 159 S CA 0.319 58.469 58.200 -0.083 0.000 0.950 159 S CB -0.123 63.124 63.200 0.078 0.000 0.784 159 S HN 0.796 nan 8.310 nan 0.000 0.504 160 A N 1.731 124.179 122.820 -0.621 0.000 2.511 160 A HA 0.180 4.497 4.320 -0.006 0.000 0.242 160 A C 0.909 178.202 177.584 -0.485 0.000 1.069 160 A CA 0.135 51.669 52.037 -0.838 0.000 0.763 160 A CB 0.219 18.657 19.000 -0.937 0.000 1.001 160 A HN 0.393 nan 8.150 nan 0.000 0.498 161 K N 2.167 122.260 120.400 -0.510 0.000 2.354 161 K HA 0.156 4.472 4.320 -0.006 0.000 0.194 161 K C 1.960 177.952 176.600 -1.014 0.000 1.045 161 K CA 0.770 56.663 56.287 -0.656 0.000 1.026 161 K CB 0.235 32.354 32.500 -0.636 0.000 0.866 161 K HN 0.751 nan 8.250 nan 0.000 0.530 162 A N 1.888 124.262 122.820 -0.744 0.000 1.940 162 A HA -0.171 4.145 4.320 -0.006 0.000 0.219 162 A C 2.375 179.783 177.584 -0.293 0.000 1.176 162 A CA 2.021 53.753 52.037 -0.509 0.000 0.631 162 A CB -0.588 18.308 19.000 -0.174 0.000 0.814 162 A HN 0.307 nan 8.150 nan 0.000 0.446 163 A N -0.536 122.133 122.820 -0.251 0.000 1.969 163 A HA -0.122 4.195 4.320 -0.006 0.000 0.218 163 A C 2.224 179.736 177.584 -0.121 0.000 1.169 163 A CA 1.455 53.412 52.037 -0.133 0.000 0.635 163 A CB -0.393 18.542 19.000 -0.108 0.000 0.810 163 A HN 0.558 nan 8.150 nan 0.000 0.445 164 R N -1.427 118.955 120.500 -0.198 0.000 2.092 164 R HA -0.055 4.282 4.340 -0.006 0.000 0.231 164 R C 1.779 177.985 176.300 -0.157 0.000 1.119 164 R CA 1.401 57.400 56.100 -0.168 0.000 0.970 164 R CB -0.403 29.825 30.300 -0.119 0.000 0.864 164 R HN 0.516 nan 8.270 nan 0.000 0.440 165 F N 0.764 120.625 119.950 -0.148 0.000 2.126 165 F HA -0.133 4.391 4.527 -0.006 0.000 0.299 165 F C 2.536 178.260 175.800 -0.127 0.000 1.096 165 F CA 0.838 58.768 58.000 -0.117 0.000 1.255 165 F CB -1.287 37.766 39.000 0.089 0.000 0.997 165 F HN 0.054 nan 8.300 nan 0.000 0.479 166 A N -0.159 122.730 122.820 0.114 0.000 1.902 166 A HA -0.170 4.146 4.320 -0.006 0.000 0.217 166 A C 2.241 179.818 177.584 -0.011 0.000 1.181 166 A CA 1.581 53.649 52.037 0.051 0.000 0.623 166 A CB -0.603 18.418 19.000 0.035 0.000 0.818 166 A HN 0.239 nan 8.150 nan 0.000 0.443 167 E N -0.052 120.114 120.200 -0.057 0.000 2.118 167 E HA -0.161 4.185 4.350 -0.006 0.000 0.195 167 E C 1.930 178.456 176.600 -0.123 0.000 0.992 167 E CA 1.070 57.437 56.400 -0.056 0.000 0.804 167 E CB -0.361 29.334 29.700 -0.008 0.000 0.741 167 E HN 0.745 nan 8.360 nan 0.000 0.458 168 I N 0.910 121.290 120.570 -0.317 0.000 2.252 168 I HA -0.235 3.932 4.170 -0.006 0.000 0.245 168 I C 2.138 178.175 176.117 -0.133 0.000 1.102 168 I CA 1.117 62.145 61.300 -0.454 0.000 1.385 168 I CB -0.176 37.333 38.000 -0.818 0.000 1.064 168 I HN 0.054 nan 8.210 nan 0.000 0.414 169 E N 0.619 120.785 120.200 -0.058 0.000 2.274 169 E HA -0.156 4.190 4.350 -0.006 0.000 0.194 169 E C 1.970 178.593 176.600 0.040 0.000 0.996 169 E CA 0.495 56.912 56.400 0.029 0.000 0.840 169 E CB 0.066 29.792 29.700 0.042 0.000 0.772 169 E HN 0.414 nan 8.360 nan 0.000 0.491 170 K N 0.716 121.132 120.400 0.027 0.000 2.209 170 K HA -0.142 4.174 4.320 -0.006 0.000 0.204 170 K C 1.500 178.130 176.600 0.049 0.000 1.048 170 K CA 0.922 57.230 56.287 0.035 0.000 0.940 170 K CB 0.035 32.556 32.500 0.034 0.000 0.729 170 K HN 0.168 nan 8.250 nan 0.000 0.451 171 Q N -0.334 119.516 119.800 0.084 0.000 2.282 171 Q HA 0.092 4.428 4.340 -0.006 0.000 0.205 171 Q C 0.398 176.417 176.000 0.031 0.000 0.915 171 Q CA 0.249 56.122 55.803 0.116 0.000 0.949 171 Q CB 0.692 29.574 28.738 0.239 0.000 1.035 171 Q HN 0.418 nan 8.270 nan 0.000 0.484 172 G N 0.518 109.316 108.800 -0.004 0.000 2.182 172 G HA2 -0.295 3.661 3.960 -0.006 0.000 0.248 172 G HA3 -0.295 3.661 3.960 -0.006 0.000 0.248 172 G C -0.582 174.192 174.900 -0.210 0.000 1.042 172 G CA -0.189 44.851 45.100 -0.099 0.000 0.775 172 G HN 0.327 nan 8.290 nan 0.000 0.501 173 Y N -0.309 119.996 120.300 0.008 0.000 2.419 173 Y HA 0.625 5.171 4.550 -0.005 0.000 0.328 173 Y C 0.627 176.525 175.900 -0.003 0.000 1.162 173 Y CA -0.868 57.244 58.100 0.021 0.000 1.174 173 Y CB 1.502 39.978 38.460 0.026 0.000 1.228 173 Y HN 0.195 nan 8.280 nan 0.000 0.473 174 E N 2.969 123.272 120.200 0.172 0.000 2.155 174 E HA 0.385 4.732 4.350 -0.006 0.000 0.264 174 E C -1.226 175.420 176.600 0.075 0.000 0.886 174 E CA -0.565 55.889 56.400 0.091 0.000 0.752 174 E CB 0.744 30.475 29.700 0.052 0.000 1.133 174 E HN 0.578 nan 8.360 nan 0.000 0.414 175 I N 5.673 126.239 120.570 -0.007 0.000 2.581 175 I HA -0.055 4.112 4.170 -0.006 0.000 0.285 175 I C 1.537 177.594 176.117 -0.100 0.000 1.129 175 I CA -0.043 61.166 61.300 -0.152 0.000 1.397 175 I CB 0.677 38.410 38.000 -0.445 0.000 1.399 175 I HN 0.522 nan 8.210 nan 0.000 0.537 176 V N 5.864 125.759 119.914 -0.031 0.000 3.174 176 V HA 0.241 4.357 4.120 -0.006 0.000 0.254 176 V C 0.253 176.379 176.094 0.054 0.000 1.120 176 V CA 0.516 62.834 62.300 0.031 0.000 1.114 176 V CB -0.294 31.570 31.823 0.068 0.000 0.756 176 V HN 0.657 nan 8.190 nan 0.000 0.467 177 L N -2.730 118.501 121.223 0.014 0.000 2.671 177 L HA 0.753 5.090 4.340 -0.006 0.000 0.259 177 L C -1.537 175.324 176.870 -0.014 0.000 1.021 177 L CA -1.187 53.721 54.840 0.115 0.000 0.871 177 L CB 1.519 43.704 42.059 0.211 0.000 1.472 177 L HN 0.037 nan 8.230 nan 0.000 0.410 178 Y N 0.523 120.954 120.300 0.219 0.000 2.391 178 Y HA 0.817 5.363 4.550 -0.006 0.000 0.341 178 Y C -0.566 175.571 175.900 0.395 0.000 0.965 178 Y CA -1.176 57.084 58.100 0.266 0.000 1.067 178 Y CB 2.575 41.245 38.460 0.351 0.000 1.199 178 Y HN 0.474 nan 8.280 nan 0.000 0.450 179 V N 2.160 122.366 119.914 0.487 0.000 2.495 179 V HA 0.991 5.108 4.120 -0.006 0.000 0.298 179 V C 0.034 176.339 176.094 0.352 0.000 1.031 179 V CA -0.569 61.973 62.300 0.403 0.000 0.871 179 V CB 1.319 33.306 31.823 0.275 0.000 0.988 179 V HN 0.976 nan 8.190 nan 0.000 0.432 180 G N 2.179 111.157 108.800 0.297 0.000 2.576 180 G HA2 0.508 4.465 3.960 -0.006 0.000 0.290 180 G HA3 0.508 4.465 3.960 -0.006 0.000 0.290 180 G C -0.538 174.395 174.900 0.055 0.000 1.442 180 G CA 0.116 45.254 45.100 0.063 0.000 0.792 180 G HN 0.622 nan 8.290 nan 0.000 0.491 181 D N -1.242 119.164 120.400 0.010 0.000 2.398 181 D HA 0.056 4.692 4.640 -0.006 0.000 0.210 181 D C -0.013 176.275 176.300 -0.019 0.000 1.094 181 D CA -0.134 53.886 54.000 0.033 0.000 0.839 181 D CB 0.704 41.538 40.800 0.058 0.000 0.963 181 D HN 0.166 nan 8.370 nan 0.000 0.506 182 N N 0.945 119.569 118.700 -0.127 0.000 2.284 182 N HA 0.202 4.938 4.740 -0.006 0.000 0.300 182 N C 1.105 176.424 175.510 -0.318 0.000 1.047 182 N CA -0.540 52.433 53.050 -0.128 0.000 0.821 182 N CB 2.297 40.722 38.487 -0.103 0.000 1.337 182 N HN -0.115 nan 8.380 nan 0.000 0.482 183 L N 1.126 122.256 121.223 -0.155 0.000 2.187 183 L HA -0.122 4.214 4.340 -0.006 0.000 0.213 183 L C 0.789 177.485 176.870 -0.291 0.000 1.100 183 L CA 0.971 55.728 54.840 -0.137 0.000 0.765 183 L CB -0.121 41.983 42.059 0.075 0.000 0.904 183 L HN 0.513 nan 8.230 nan 0.000 0.437 184 D N -0.147 120.131 120.400 -0.203 0.000 2.378 184 D HA -0.129 4.508 4.640 -0.006 0.000 0.222 184 D C 1.277 177.491 176.300 -0.143 0.000 0.980 184 D CA 0.739 54.665 54.000 -0.124 0.000 0.907 184 D CB -0.154 40.667 40.800 0.037 0.000 0.899 184 D HN 0.343 nan 8.370 nan 0.000 0.527 185 D N -0.525 119.686 120.400 -0.316 0.000 2.363 185 D HA -0.050 4.586 4.640 -0.006 0.000 0.220 185 D C 0.884 177.132 176.300 -0.088 0.000 0.994 185 D CA 0.293 54.167 54.000 -0.209 0.000 0.890 185 D CB -0.034 40.548 40.800 -0.364 0.000 0.906 185 D HN 0.270 nan 8.370 nan 0.000 0.530 186 F N -0.010 119.907 119.950 -0.056 0.000 2.678 186 F HA 0.449 4.973 4.527 -0.005 0.000 0.305 186 F C 1.501 177.145 175.800 -0.260 0.000 1.090 186 F CA -0.344 57.373 58.000 -0.472 0.000 1.272 186 F CB 0.517 38.827 39.000 -1.151 0.000 1.060 186 F HN -0.098 nan 8.300 nan 0.000 0.576 187 G N 0.411 109.333 108.800 0.203 0.000 2.325 187 G HA2 -0.096 3.860 3.960 -0.006 0.000 0.285 187 G HA3 -0.096 3.860 3.960 -0.006 0.000 0.285 187 G C -0.391 174.466 174.900 -0.071 0.000 1.303 187 G CA -0.706 44.477 45.100 0.138 0.000 0.970 187 G HN -0.095 nan 8.290 nan 0.000 0.490 188 N N -0.398 118.255 118.700 -0.079 0.000 2.205 188 N HA 0.164 4.901 4.740 -0.006 0.000 0.201 188 N C 2.044 177.514 175.510 -0.067 0.000 1.128 188 N CA 0.953 53.948 53.050 -0.092 0.000 0.867 188 N CB 0.361 38.781 38.487 -0.112 0.000 0.996 188 N HN 0.488 nan 8.380 nan 0.000 0.503 189 T N -0.296 114.178 114.554 -0.134 0.000 2.737 189 T HA -0.119 4.228 4.350 -0.006 0.000 0.269 189 T C 1.576 176.201 174.700 -0.125 0.000 1.040 189 T CA 1.705 63.738 62.100 -0.111 0.000 1.142 189 T CB -0.074 68.749 68.868 -0.075 0.000 0.861 189 T HN 0.250 nan 8.240 nan 0.000 0.456 190 V N -2.660 117.116 119.914 -0.230 0.000 3.159 190 V HA 0.446 4.563 4.120 -0.006 0.000 0.333 190 V C 0.097 176.150 176.094 -0.068 0.000 1.424 190 V CA -1.243 60.974 62.300 -0.139 0.000 1.125 190 V CB -1.253 30.463 31.823 -0.179 0.000 1.075 190 V HN 0.324 nan 8.190 nan 0.000 0.482 191 Y N 2.923 123.140 120.300 -0.139 0.000 2.650 191 Y HA 0.460 5.006 4.550 -0.007 0.000 0.331 191 Y C 1.455 177.322 175.900 -0.056 0.000 1.165 191 Y CA 1.207 59.247 58.100 -0.100 0.000 1.473 191 Y CB 0.375 38.773 38.460 -0.103 0.000 1.224 191 Y HN 0.648 nan 8.280 nan 0.000 0.533 192 G N 3.902 112.321 108.800 -0.635 0.000 2.155 192 G HA2 -0.253 3.704 3.960 -0.006 0.000 0.257 192 G HA3 -0.253 3.704 3.960 -0.006 0.000 0.257 192 G C 0.142 174.934 174.900 -0.181 0.000 0.983 192 G CA 0.139 44.977 45.100 -0.436 0.000 0.676 192 G HN 0.492 nan 8.290 nan 0.000 0.528 193 K N -0.209 120.113 120.400 -0.131 0.000 2.106 193 K HA 0.662 4.978 4.320 -0.006 0.000 0.246 193 K C 1.142 177.705 176.600 -0.062 0.000 0.987 193 K CA -0.738 55.509 56.287 -0.066 0.000 0.904 193 K CB 1.202 33.683 32.500 -0.033 0.000 1.071 193 K HN 0.230 nan 8.250 nan 0.000 0.453 194 L N 1.586 122.785 121.223 -0.040 0.000 2.466 194 L HA 0.111 4.447 4.340 -0.006 0.000 0.257 194 L C 1.629 178.490 176.870 -0.014 0.000 1.189 194 L CA -0.495 54.322 54.840 -0.039 0.000 0.813 194 L CB 0.158 42.199 42.059 -0.030 0.000 1.118 194 L HN 0.498 nan 8.230 nan 0.000 0.471 195 N N 0.859 119.554 118.700 -0.010 0.000 2.223 195 N HA -0.142 4.595 4.740 -0.006 0.000 0.185 195 N C 1.558 177.085 175.510 0.029 0.000 1.016 195 N CA 1.334 54.395 53.050 0.019 0.000 0.863 195 N CB -0.293 38.210 38.487 0.026 0.000 0.983 195 N HN 0.740 nan 8.380 nan 0.000 0.429 196 A N 1.472 124.305 122.820 0.021 0.000 1.865 196 A HA -0.181 4.135 4.320 -0.006 0.000 0.217 196 A C 1.868 179.482 177.584 0.049 0.000 1.191 196 A CA 1.740 53.795 52.037 0.029 0.000 0.623 196 A CB -0.548 18.464 19.000 0.021 0.000 0.826 196 A HN 0.132 nan 8.150 nan 0.000 0.444 197 D N -0.654 119.775 120.400 0.048 0.000 2.123 197 D HA -0.132 4.504 4.640 -0.006 0.000 0.196 197 D C 2.237 178.605 176.300 0.113 0.000 0.992 197 D CA 1.243 55.286 54.000 0.072 0.000 0.833 197 D CB -0.316 40.513 40.800 0.048 0.000 0.954 197 D HN 0.482 nan 8.370 nan 0.000 0.455 198 R N 0.352 120.907 120.500 0.091 0.000 2.066 198 R HA 0.035 4.371 4.340 -0.006 0.000 0.232 198 R C 2.465 178.877 176.300 0.187 0.000 1.131 198 R CA 0.747 56.923 56.100 0.127 0.000 0.955 198 R CB -0.091 30.254 30.300 0.075 0.000 0.851 198 R HN 0.138 nan 8.270 nan 0.000 0.432 199 R N 0.479 121.048 120.500 0.114 0.000 2.091 199 R HA -0.133 4.204 4.340 -0.006 0.000 0.238 199 R C 2.362 178.730 176.300 0.113 0.000 1.136 199 R CA 1.502 57.655 56.100 0.089 0.000 0.959 199 R CB -0.457 29.868 30.300 0.041 0.000 0.856 199 R HN 0.233 nan 8.270 nan 0.000 0.437 200 A N 0.959 123.854 122.820 0.124 0.000 1.902 200 A HA -0.212 4.104 4.320 -0.006 0.000 0.217 200 A C 1.972 179.657 177.584 0.169 0.000 1.181 200 A CA 1.246 53.356 52.037 0.121 0.000 0.623 200 A CB -0.698 18.367 19.000 0.108 0.000 0.818 200 A HN 0.387 nan 8.150 nan 0.000 0.443 201 F N 0.891 120.899 119.950 0.097 0.000 2.091 201 F HA -0.206 4.318 4.527 -0.005 0.000 0.299 201 F C 2.202 178.132 175.800 0.218 0.000 1.103 201 F CA 2.131 60.216 58.000 0.143 0.000 1.228 201 F CB -0.370 38.718 39.000 0.147 0.000 0.984 201 F HN 0.036 nan 8.300 nan 0.000 0.477 202 V N 0.536 120.578 119.914 0.214 0.000 2.295 202 V HA -0.300 3.817 4.120 -0.006 0.000 0.246 202 V C 2.159 178.334 176.094 0.134 0.000 1.049 202 V CA 2.206 64.623 62.300 0.195 0.000 1.024 202 V CB -0.768 31.090 31.823 0.058 0.000 0.648 202 V HN 0.293 nan 8.190 nan 0.000 0.447 203 D N -0.377 120.062 120.400 0.065 0.000 2.123 203 D HA -0.190 4.446 4.640 -0.006 0.000 0.196 203 D C 2.235 178.541 176.300 0.009 0.000 0.992 203 D CA 1.642 55.665 54.000 0.038 0.000 0.833 203 D CB -0.368 40.449 40.800 0.028 0.000 0.954 203 D HN 0.433 nan 8.370 nan 0.000 0.455 204 Q N 0.486 120.271 119.800 -0.025 0.000 2.226 204 Q HA -0.054 4.283 4.340 -0.006 0.000 0.204 204 Q C 1.054 176.976 176.000 -0.131 0.000 0.975 204 Q CA 0.953 56.716 55.803 -0.067 0.000 0.866 204 Q CB -0.239 28.461 28.738 -0.062 0.000 0.915 204 Q HN 0.387 nan 8.270 nan 0.000 0.440 205 N N -0.530 118.066 118.700 -0.173 0.000 2.282 205 N HA 0.069 4.805 4.740 -0.006 0.000 0.240 205 N C 1.181 176.609 175.510 -0.137 0.000 1.182 205 N CA 0.247 53.140 53.050 -0.261 0.000 0.874 205 N CB 0.327 38.517 38.487 -0.495 0.000 1.126 205 N HN 0.558 nan 8.380 nan 0.000 0.516 206 Q N 1.132 120.965 119.800 0.055 0.000 2.133 206 Q HA -0.164 4.172 4.340 -0.006 0.000 0.208 206 Q C 1.735 177.786 176.000 0.085 0.000 0.991 206 Q CA 2.231 58.142 55.803 0.181 0.000 0.867 206 Q CB -0.220 28.564 28.738 0.077 0.000 0.911 206 Q HN 0.332 nan 8.270 nan 0.000 0.417 207 G N 0.150 108.905 108.800 -0.075 0.000 2.471 207 G HA2 -0.189 3.767 3.960 -0.006 0.000 0.219 207 G HA3 -0.189 3.767 3.960 -0.006 0.000 0.219 207 G C 1.151 175.914 174.900 -0.229 0.000 1.125 207 G CA 0.622 45.648 45.100 -0.123 0.000 0.775 207 G HN 0.327 nan 8.290 nan 0.000 0.548 208 K N -0.547 119.587 120.400 -0.444 0.000 2.305 208 K HA 0.106 4.423 4.320 -0.006 0.000 0.199 208 K C -0.102 176.130 176.600 -0.614 0.000 1.047 208 K CA -0.162 55.710 56.287 -0.693 0.000 0.976 208 K CB 0.066 31.835 32.500 -1.218 0.000 0.765 208 K HN 0.279 nan 8.250 nan 0.000 0.474 209 F N 1.242 121.110 119.950 -0.136 0.000 2.538 209 F HA 0.135 4.658 4.527 -0.006 0.000 0.371 209 F C 1.625 177.388 175.800 -0.062 0.000 1.087 209 F CA 0.714 58.673 58.000 -0.068 0.000 1.250 209 F CB 0.325 39.313 39.000 -0.019 0.000 1.110 209 F HN 0.309 nan 8.300 nan 0.000 0.570 210 G N 1.753 110.624 108.800 0.119 0.000 2.162 210 G HA2 -0.285 3.671 3.960 -0.006 0.000 0.260 210 G HA3 -0.285 3.671 3.960 -0.006 0.000 0.260 210 G C 1.042 175.941 174.900 -0.002 0.000 0.976 210 G CA 0.522 45.649 45.100 0.045 0.000 0.655 210 G HN 0.540 nan 8.290 nan 0.000 0.533 211 K N -1.283 119.083 120.400 -0.055 0.000 2.639 211 K HA 0.229 4.545 4.320 -0.006 0.000 0.242 211 K C 2.422 178.971 176.600 -0.086 0.000 1.386 211 K CA 1.353 57.594 56.287 -0.076 0.000 0.780 211 K CB -0.966 31.456 32.500 -0.130 0.000 1.790 211 K HN 0.422 nan 8.250 nan 0.000 0.369 212 T N -0.748 113.669 114.554 -0.229 0.000 3.044 212 T HA 0.230 4.576 4.350 -0.006 0.000 0.255 212 T C 0.402 175.061 174.700 -0.070 0.000 1.073 212 T CA 0.165 62.149 62.100 -0.193 0.000 1.125 212 T CB -0.055 68.608 68.868 -0.341 0.000 0.908 212 T HN -0.115 nan 8.240 nan 0.000 0.480 213 F N 2.321 122.058 119.950 -0.355 0.000 2.375 213 F HA 0.560 5.084 4.527 -0.005 0.000 0.361 213 F C -0.201 175.423 175.800 -0.294 0.000 1.117 213 F CA -3.094 54.508 58.000 -0.664 0.000 1.037 213 F CB 0.879 39.022 39.000 -1.428 0.000 1.192 213 F HN 0.015 nan 8.300 nan 0.000 0.452 214 I N 5.258 125.928 120.570 0.167 0.000 2.339 214 I HA 0.308 4.474 4.170 -0.006 0.000 0.290 214 I C -0.128 176.184 176.117 0.325 0.000 0.994 214 I CA -0.649 60.752 61.300 0.169 0.000 1.191 214 I CB 1.268 39.272 38.000 0.008 0.000 1.343 214 I HN 0.384 nan 8.210 nan 0.000 0.458 215 M N 6.474 126.235 119.600 0.268 0.000 2.209 215 M HA 0.448 4.924 4.480 -0.006 0.000 0.355 215 M C -0.486 175.859 176.300 0.075 0.000 1.171 215 M CA -0.718 54.743 55.300 0.268 0.000 1.069 215 M CB 1.805 34.535 32.600 0.216 0.000 1.622 215 M HN 0.218 nan 8.290 nan 0.000 0.459 216 L N 5.162 126.430 121.223 0.075 0.000 2.331 216 L HA 0.601 4.937 4.340 -0.006 0.000 0.275 216 L C -2.070 174.857 176.870 0.095 0.000 1.022 216 L CA -1.751 53.108 54.840 0.032 0.000 0.812 216 L CB 1.606 43.701 42.059 0.060 0.000 1.257 216 L HN 0.354 nan 8.230 nan 0.000 0.435 217 P HA 0.252 nan 4.420 nan 0.000 0.280 217 P C -0.830 176.650 177.300 0.299 0.000 1.244 217 P CA -0.317 62.927 63.100 0.239 0.000 0.784 217 P CB 0.740 32.661 31.700 0.368 0.000 0.913 218 N N 1.792 120.629 118.700 0.228 0.000 2.621 218 N HA 0.339 5.076 4.740 -0.006 0.000 0.271 218 N C -0.234 175.408 175.510 0.219 0.000 1.181 218 N CA -0.497 52.675 53.050 0.204 0.000 0.805 218 N CB 0.801 39.325 38.487 0.061 0.000 1.351 218 N HN 0.227 nan 8.380 nan 0.000 0.539 219 A N 2.663 125.650 122.820 0.277 0.000 2.275 219 A HA 0.070 4.386 4.320 -0.006 0.000 0.212 219 A C 1.506 179.349 177.584 0.431 0.000 1.201 219 A CA 0.093 52.247 52.037 0.196 0.000 0.843 219 A CB -0.287 18.805 19.000 0.154 0.000 0.873 219 A HN 0.738 nan 8.150 nan 0.000 0.492 220 N N -0.770 118.207 118.700 0.463 0.000 2.432 220 N HA 0.083 4.819 4.740 -0.006 0.000 0.174 220 N C -0.105 175.706 175.510 0.501 0.000 1.037 220 N CA 1.037 54.367 53.050 0.466 0.000 0.892 220 N CB 0.457 39.204 38.487 0.432 0.000 1.049 220 N HN 0.575 nan 8.380 nan 0.000 0.442 221 Y N -2.898 117.571 120.300 0.282 0.000 2.741 221 Y HA 0.577 5.125 4.550 -0.002 0.000 0.339 221 Y C -0.386 175.405 175.900 -0.182 0.000 1.226 221 Y CA -0.467 57.574 58.100 -0.099 0.000 1.072 221 Y CB 0.820 39.246 38.460 -0.058 0.000 1.331 221 Y HN 0.049 nan 8.280 nan 0.000 0.453 222 G N -0.227 108.322 108.800 -0.419 0.000 2.357 222 G HA2 0.372 4.328 3.960 -0.006 0.000 0.289 222 G HA3 0.372 4.328 3.960 -0.006 0.000 0.289 222 G C 0.389 175.097 174.900 -0.320 0.000 1.302 222 G CA -0.208 44.676 45.100 -0.360 0.000 0.936 222 G HN 1.534 nan 8.290 nan 0.000 0.513 223 G N -0.056 108.657 108.800 -0.145 0.000 2.470 223 G HA2 -0.024 3.933 3.960 -0.006 0.000 0.220 223 G HA3 -0.024 3.933 3.960 -0.006 0.000 0.220 223 G C 1.558 176.391 174.900 -0.111 0.000 1.121 223 G CA 1.882 46.932 45.100 -0.084 0.000 0.766 223 G HN 1.048 nan 8.290 nan 0.000 0.553 224 W N 0.755 122.002 121.300 -0.088 0.000 2.425 224 W HA 0.117 4.775 4.660 -0.004 0.000 0.277 224 W C 1.506 177.901 176.519 -0.207 0.000 1.231 224 W CA 0.775 58.045 57.345 -0.125 0.000 1.248 224 W CB -0.531 28.869 29.460 -0.101 0.000 1.117 224 W HN 0.376 nan 8.180 nan 0.000 0.568 225 E N 1.148 120.713 120.200 -1.057 0.000 2.046 225 E HA -0.068 4.278 4.350 -0.006 0.000 0.190 225 E C 2.664 178.514 176.600 -1.249 0.000 0.982 225 E CA 1.542 57.223 56.400 -1.197 0.000 0.800 225 E CB -0.614 28.422 29.700 -1.108 0.000 0.756 225 E HN 0.236 nan 8.360 nan 0.000 0.449 226 G N 0.188 108.422 108.800 -0.942 0.000 2.448 226 G HA2 -0.213 3.744 3.960 -0.006 0.000 0.219 226 G HA3 -0.213 3.744 3.960 -0.006 0.000 0.219 226 G C 1.474 176.041 174.900 -0.555 0.000 1.127 226 G CA 0.653 45.138 45.100 -1.025 0.000 0.766 226 G HN 0.407 nan 8.290 nan 0.000 0.552 227 G N 0.593 109.172 108.800 -0.368 0.000 2.559 227 G HA2 -0.032 3.924 3.960 -0.006 0.000 0.216 227 G HA3 -0.032 3.924 3.960 -0.006 0.000 0.216 227 G C 1.626 176.416 174.900 -0.183 0.000 1.126 227 G CA 0.278 45.261 45.100 -0.195 0.000 0.778 227 G HN 0.451 nan 8.290 nan 0.000 0.543 228 L N -0.278 120.753 121.223 -0.320 0.000 2.201 228 L HA 0.276 4.613 4.340 -0.006 0.000 0.212 228 L C 1.338 178.142 176.870 -0.110 0.000 1.105 228 L CA 0.813 55.526 54.840 -0.210 0.000 0.775 228 L CB -0.212 41.660 42.059 -0.312 0.000 0.913 228 L HN 0.306 nan 8.230 nan 0.000 0.440 229 A N -0.619 122.136 122.820 -0.108 0.000 2.594 229 A HA 0.385 4.701 4.320 -0.006 0.000 0.296 229 A C -0.902 176.674 177.584 -0.014 0.000 1.061 229 A CA -0.686 51.343 52.037 -0.012 0.000 0.689 229 A CB 0.816 19.854 19.000 0.064 0.000 1.280 229 A HN 0.067 nan 8.150 nan 0.000 0.406 230 E N 0.977 121.171 120.200 -0.011 0.000 2.558 230 E HA 0.349 4.696 4.350 -0.006 0.000 0.255 230 E C 1.148 177.746 176.600 -0.004 0.000 0.968 230 E CA 1.574 57.967 56.400 -0.011 0.000 0.939 230 E CB 0.038 29.734 29.700 -0.007 0.000 0.921 230 E HN 2.319 nan 8.360 nan 0.000 0.477 231 G N 3.821 112.619 108.800 -0.004 0.000 2.283 231 G HA2 -0.392 3.564 3.960 -0.006 0.000 0.280 231 G HA3 -0.392 3.564 3.960 -0.006 0.000 0.280 231 G C 0.353 175.247 174.900 -0.009 0.000 1.029 231 G CA 0.651 45.754 45.100 0.004 0.000 0.840 231 G HN 0.804 nan 8.290 nan 0.000 0.505 232 Y N 0.042 120.221 120.300 -0.203 0.000 2.114 232 Y HA -0.123 4.424 4.550 -0.006 0.000 0.282 232 Y C 2.349 178.081 175.900 -0.281 0.000 1.165 232 Y CA 2.692 60.605 58.100 -0.313 0.000 1.148 232 Y CB -0.324 37.814 38.460 -0.537 0.000 0.972 232 Y HN 0.284 nan 8.280 nan 0.000 0.504 233 F N 0.596 120.580 119.950 0.057 0.000 2.451 233 F HA -0.081 4.444 4.527 -0.004 0.000 0.299 233 F C 2.004 177.754 175.800 -0.083 0.000 1.101 233 F CA 1.231 59.209 58.000 -0.037 0.000 1.436 233 F CB -0.430 38.578 39.000 0.014 0.000 1.074 233 F HN 0.068 nan 8.300 nan 0.000 0.553 234 K N 0.331 120.773 120.400 0.070 0.000 2.305 234 K HA -0.006 4.311 4.320 -0.006 0.000 0.199 234 K C 0.645 177.221 176.600 -0.040 0.000 1.047 234 K CA 0.301 56.601 56.287 0.021 0.000 0.976 234 K CB -0.006 32.507 32.500 0.021 0.000 0.765 234 K HN 0.187 nan 8.250 nan 0.000 0.474 235 K N 2.497 122.829 120.400 -0.113 0.000 2.380 235 K HA -0.037 4.279 4.320 -0.006 0.000 0.267 235 K C 0.060 176.580 176.600 -0.133 0.000 0.990 235 K CA -0.196 56.004 56.287 -0.144 0.000 0.946 235 K CB 0.345 32.706 32.500 -0.230 0.000 0.937 235 K HN 0.118 nan 8.250 nan 0.000 0.491 236 D N 0.584 120.926 120.400 -0.097 0.000 2.393 236 D HA -0.030 4.606 4.640 -0.006 0.000 0.246 236 D C 0.672 176.912 176.300 -0.101 0.000 1.275 236 D CA -0.239 53.716 54.000 -0.076 0.000 0.979 236 D CB 0.045 40.817 40.800 -0.047 0.000 1.101 236 D HN 0.393 nan 8.370 nan 0.000 0.505 237 T N -0.163 114.351 114.554 -0.068 0.000 2.684 237 T HA -0.203 4.144 4.350 -0.006 0.000 0.267 237 T C 1.784 176.445 174.700 -0.065 0.000 1.036 237 T CA 1.981 64.042 62.100 -0.064 0.000 1.148 237 T CB -0.319 68.528 68.868 -0.035 0.000 0.863 237 T HN 0.402 nan 8.240 nan 0.000 0.436 238 Q N 0.697 120.466 119.800 -0.051 0.000 2.050 238 Q HA 0.036 4.373 4.340 -0.006 0.000 0.202 238 Q C 2.702 178.671 176.000 -0.051 0.000 0.980 238 Q CA 1.651 57.430 55.803 -0.041 0.000 0.840 238 Q CB -0.978 27.741 28.738 -0.031 0.000 0.898 238 Q HN 0.576 nan 8.270 nan 0.000 0.424 239 G N 0.271 109.028 108.800 -0.071 0.000 2.442 239 G HA2 -0.318 3.639 3.960 -0.006 0.000 0.219 239 G HA3 -0.318 3.639 3.960 -0.006 0.000 0.219 239 G C 1.269 176.095 174.900 -0.122 0.000 1.141 239 G CA 0.822 45.871 45.100 -0.086 0.000 0.763 239 G HN 0.311 nan 8.290 nan 0.000 0.554 240 Q N -0.307 119.368 119.800 -0.208 0.000 2.046 240 Q HA 0.013 4.350 4.340 -0.006 0.000 0.200 240 Q C 2.677 178.670 176.000 -0.011 0.000 0.975 240 Q CA 0.936 56.563 55.803 -0.294 0.000 0.836 240 Q CB -0.196 28.251 28.738 -0.484 0.000 0.896 240 Q HN 0.532 nan 8.270 nan 0.000 0.428 241 I N 1.052 121.615 120.570 -0.012 0.000 2.151 241 I HA -0.343 3.824 4.170 -0.006 0.000 0.243 241 I C 2.581 178.720 176.117 0.036 0.000 1.080 241 I CA 1.293 62.610 61.300 0.029 0.000 1.339 241 I CB -0.333 37.672 38.000 0.009 0.000 1.039 241 I HN 0.181 nan 8.210 nan 0.000 0.409 242 K N 1.109 121.518 120.400 0.015 0.000 2.057 242 K HA -0.214 4.103 4.320 -0.006 0.000 0.207 242 K C 2.219 178.842 176.600 0.038 0.000 1.049 242 K CA 1.614 57.911 56.287 0.017 0.000 0.931 242 K CB -0.118 32.382 32.500 0.000 0.000 0.714 242 K HN 0.325 nan 8.250 nan 0.000 0.440 243 A N 1.520 124.379 122.820 0.064 0.000 1.902 243 A HA -0.170 4.147 4.320 -0.006 0.000 0.217 243 A C 2.097 179.740 177.584 0.099 0.000 1.181 243 A CA 1.382 53.481 52.037 0.102 0.000 0.623 243 A CB -0.440 18.689 19.000 0.215 0.000 0.818 243 A HN 0.330 nan 8.150 nan 0.000 0.443 244 R N -0.457 120.122 120.500 0.131 0.000 2.080 244 R HA -0.099 4.237 4.340 -0.006 0.000 0.236 244 R C 2.110 178.450 176.300 0.067 0.000 1.137 244 R CA 1.709 57.871 56.100 0.102 0.000 0.943 244 R CB -0.637 29.736 30.300 0.122 0.000 0.846 244 R HN 0.507 nan 8.270 nan 0.000 0.431 245 L N 0.658 121.914 121.223 0.054 0.000 2.046 245 L HA -0.187 4.150 4.340 -0.006 0.000 0.208 245 L C 1.680 178.567 176.870 0.028 0.000 1.077 245 L CA 1.085 55.947 54.840 0.036 0.000 0.747 245 L CB -0.506 41.569 42.059 0.027 0.000 0.896 245 L HN 0.173 nan 8.230 nan 0.000 0.432 246 D N 0.285 120.701 120.400 0.028 0.000 2.264 246 D HA -0.103 4.533 4.640 -0.006 0.000 0.208 246 D C 2.096 178.407 176.300 0.019 0.000 0.966 246 D CA 1.224 55.235 54.000 0.020 0.000 0.864 246 D CB 0.111 40.922 40.800 0.018 0.000 0.933 246 D HN 0.301 nan 8.370 nan 0.000 0.499 247 A N 0.305 123.139 122.820 0.025 0.000 2.119 247 A HA 0.037 4.354 4.320 -0.006 0.000 0.216 247 A C 1.175 178.769 177.584 0.017 0.000 1.152 247 A CA 0.017 52.066 52.037 0.020 0.000 0.708 247 A CB 0.068 19.084 19.000 0.025 0.000 0.805 247 A HN 0.045 nan 8.150 nan 0.000 0.460 248 V N 1.636 121.562 119.914 0.020 0.000 2.529 248 V HA 0.015 4.131 4.120 -0.006 0.000 0.292 248 V C 0.056 176.159 176.094 0.015 0.000 1.028 248 V CA 0.304 62.614 62.300 0.016 0.000 1.074 248 V CB 0.554 32.389 31.823 0.019 0.000 0.958 248 V HN 0.601 nan 8.190 nan 0.000 0.481 249 Q N 3.657 123.465 119.800 0.014 0.000 2.303 249 Q HA 0.677 5.013 4.340 -0.006 0.000 0.257 249 Q C -0.198 175.825 176.000 0.039 0.000 0.941 249 Q CA -0.101 55.714 55.803 0.021 0.000 0.931 249 Q CB 1.638 30.384 28.738 0.012 0.000 1.215 249 Q HN 0.895 nan 8.270 nan 0.000 0.437 250 A N 2.367 125.219 122.820 0.053 0.000 2.371 250 A HA 0.458 4.774 4.320 -0.006 0.000 0.311 250 A C -1.642 176.026 177.584 0.140 0.000 1.068 250 A CA -0.690 51.398 52.037 0.085 0.000 0.744 250 A CB 0.631 19.659 19.000 0.045 0.000 1.239 250 A HN 0.801 nan 8.150 nan 0.000 0.435 251 W N 3.317 124.607 121.300 -0.016 0.000 2.193 251 W HA 0.231 4.887 4.660 -0.006 0.000 0.338 251 W C 0.576 177.088 176.519 -0.012 0.000 1.310 251 W CA 0.603 57.940 57.345 -0.014 0.000 1.243 251 W CB 0.693 30.144 29.460 -0.016 0.000 1.165 251 W HN 0.810 nan 8.180 nan 0.000 0.566 252 D N 2.481 122.665 120.400 -0.360 0.000 2.363 252 D HA 0.042 4.678 4.640 -0.006 0.000 0.226 252 D C 1.669 177.473 176.300 -0.825 0.000 1.020 252 D CA 0.825 54.556 54.000 -0.448 0.000 0.892 252 D CB -0.426 40.242 40.800 -0.221 0.000 0.900 252 D HN 0.838 nan 8.370 nan 0.000 0.531 253 G N -0.036 107.621 108.800 -1.904 0.000 2.199 253 G HA2 -0.324 3.633 3.960 -0.006 0.000 0.254 253 G HA3 -0.324 3.633 3.960 -0.006 0.000 0.254 253 G C 0.395 174.668 174.900 -1.045 0.000 0.982 253 G CA 0.467 44.419 45.100 -1.913 0.000 0.632 253 G HN 0.522 nan 8.290 nan 0.000 0.529 254 K N 0.000 120.060 120.400 -0.568 0.000 2.780 254 K HA 0.000 4.316 4.320 -0.006 0.000 0.191 254 K CA 0.000 56.248 56.287 -0.064 0.000 0.838 254 K CB 0.000 32.470 32.500 -0.050 0.000 1.064 254 K HN 0.000 nan 8.250 nan 0.000 0.543