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 2p5q_1_C DATA FIRST_RESID 10 DATA SEQUENCE ESVHDFTVKD AKENDVDLSI FKGKVLLIVN VASKCGMTNS NYAEMNQLYE DATA SEQUENCE KYKDQGLEIL AFPCNQFGEE EPGTNDQITD FVCTRFKSEF PIFDKIDVNG DATA SEQUENCE ENASPLYRFL KLGKWGIFGD DIQWNFAKFL VNKDGQVVDR YYPTTSPLSL DATA SEQUENCE ERDIKQLLEI 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.617 176.600 0.028 0.000 1.382 10 E CA 0.000 56.388 56.400 -0.021 0.000 0.976 10 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 11 S N 0.355 115.927 115.700 -0.214 0.000 2.752 11 S HA 0.373 4.838 4.470 -0.008 0.000 0.284 11 S C 0.557 174.884 174.600 -0.455 0.000 1.189 11 S CA -0.292 57.795 58.200 -0.190 0.000 0.835 11 S CB 1.063 64.181 63.200 -0.136 0.000 1.192 11 S HN 0.250 nan 8.310 nan 0.000 0.506 12 V N 1.300 121.104 119.914 -0.183 0.000 2.594 12 V HA -0.151 3.964 4.120 -0.008 0.000 0.253 12 V C 2.216 178.415 176.094 0.175 0.000 1.069 12 V CA 2.197 64.487 62.300 -0.017 0.000 1.082 12 V CB -1.541 30.298 31.823 0.027 0.000 0.680 12 V HN 0.906 nan 8.190 nan 0.000 0.469 13 H N -0.568 118.525 119.070 0.039 0.000 2.521 13 H HA -0.081 4.470 4.556 -0.008 0.000 0.286 13 H C 1.281 176.581 175.328 -0.046 0.000 1.034 13 H CA 0.756 56.823 56.048 0.032 0.000 1.278 13 H CB 0.172 29.947 29.762 0.021 0.000 1.386 13 H HN 0.447 nan 8.280 nan 0.000 0.567 14 D N 0.183 120.542 120.400 -0.068 0.000 2.319 14 D HA 0.027 4.662 4.640 -0.008 0.000 0.230 14 D C -0.440 175.543 176.300 -0.528 0.000 1.094 14 D CA 0.407 54.217 54.000 -0.318 0.000 0.856 14 D CB 0.073 40.575 40.800 -0.498 0.000 0.915 14 D HN 0.191 nan 8.370 nan 0.000 0.517 15 F N 0.051 119.931 119.950 -0.116 0.000 2.492 15 F HA 0.345 4.866 4.527 -0.009 0.000 0.327 15 F C 0.715 176.501 175.800 -0.024 0.000 1.079 15 F CA -0.582 57.361 58.000 -0.095 0.000 0.967 15 F CB 1.975 40.889 39.000 -0.144 0.000 1.169 15 F HN -0.456 nan 8.300 nan 0.000 0.472 16 T N 2.833 117.490 114.554 0.171 0.000 2.841 16 T HA 0.634 4.979 4.350 -0.008 0.000 0.285 16 T C -0.723 174.069 174.700 0.153 0.000 0.991 16 T CA -0.648 61.533 62.100 0.135 0.000 0.966 16 T CB 1.366 70.281 68.868 0.077 0.000 0.962 16 T HN 0.502 nan 8.240 nan 0.000 0.438 17 V N 0.806 120.824 119.914 0.173 0.000 3.155 17 V HA 0.738 4.853 4.120 -0.008 0.000 0.313 17 V C -0.753 175.493 176.094 0.253 0.000 1.162 17 V CA -1.351 61.065 62.300 0.193 0.000 1.048 17 V CB 1.754 33.699 31.823 0.203 0.000 1.092 17 V HN 0.679 nan 8.190 nan 0.000 0.447 18 K N 1.287 121.853 120.400 0.277 0.000 2.130 18 K HA 0.491 4.805 4.320 -0.008 0.000 0.268 18 K C -0.865 175.971 176.600 0.394 0.000 0.983 18 K CA -0.528 55.920 56.287 0.268 0.000 0.893 18 K CB 1.203 33.812 32.500 0.182 0.000 1.066 18 K HN 0.999 nan 8.250 nan 0.000 0.450 19 D N 0.691 121.265 120.400 0.291 0.000 2.478 19 D HA 0.146 4.781 4.640 -0.008 0.000 0.269 19 D C 0.832 177.177 176.300 0.074 0.000 1.232 19 D CA -0.618 53.479 54.000 0.161 0.000 1.059 19 D CB 0.404 41.204 40.800 -0.000 0.000 1.104 19 D HN 0.387 nan 8.370 nan 0.000 0.566 20 A N -0.745 122.056 122.820 -0.032 0.000 2.131 20 A HA -0.159 4.156 4.320 -0.008 0.000 0.220 20 A C 1.672 179.262 177.584 0.009 0.000 1.158 20 A CA 1.365 53.397 52.037 -0.008 0.000 0.665 20 A CB -0.611 18.359 19.000 -0.050 0.000 0.795 20 A HN 0.343 nan 8.150 nan 0.000 0.460 21 K N -0.285 120.120 120.400 0.009 0.000 2.437 21 K HA 0.146 4.461 4.320 -0.008 0.000 0.205 21 K C -0.008 176.612 176.600 0.033 0.000 1.026 21 K CA 0.136 56.432 56.287 0.015 0.000 1.153 21 K CB 0.153 32.656 32.500 0.005 0.000 0.863 21 K HN 0.347 nan 8.250 nan 0.000 0.502 22 E N -1.111 119.121 120.200 0.054 0.000 3.286 22 E HA -0.262 4.082 4.350 -0.008 0.000 0.292 22 E C -1.038 175.604 176.600 0.069 0.000 0.928 22 E CA 0.549 56.987 56.400 0.065 0.000 0.982 22 E CB -2.288 27.440 29.700 0.046 0.000 1.500 22 E HN 0.522 nan 8.360 nan 0.000 0.441 23 N N 1.246 119.990 118.700 0.074 0.000 2.456 23 N HA 0.177 4.912 4.740 -0.008 0.000 0.288 23 N C -0.529 175.046 175.510 0.108 0.000 1.059 23 N CA -0.781 52.312 53.050 0.073 0.000 0.946 23 N CB 0.824 39.343 38.487 0.053 0.000 1.150 23 N HN -0.113 nan 8.380 nan 0.000 0.479 24 D N 1.097 121.554 120.400 0.095 0.000 2.455 24 D HA 0.106 4.741 4.640 -0.008 0.000 0.241 24 D C -0.621 175.758 176.300 0.131 0.000 1.138 24 D CA 0.387 54.454 54.000 0.113 0.000 0.877 24 D CB 0.948 41.794 40.800 0.076 0.000 1.187 24 D HN 0.000 nan 8.370 nan 0.000 0.451 25 V N 3.086 123.110 119.914 0.184 0.000 2.482 25 V HA 0.094 4.209 4.120 -0.008 0.000 0.295 25 V C -0.172 176.022 176.094 0.166 0.000 1.026 25 V CA -0.962 61.463 62.300 0.208 0.000 0.856 25 V CB 1.924 34.002 31.823 0.425 0.000 1.001 25 V HN 0.436 nan 8.190 nan 0.000 0.424 26 D N 4.264 124.710 120.400 0.077 0.000 2.338 26 D HA 0.195 4.830 4.640 -0.008 0.000 0.255 26 D C 1.092 177.418 176.300 0.043 0.000 1.237 26 D CA -0.058 53.970 54.000 0.047 0.000 0.883 26 D CB 1.467 42.262 40.800 -0.009 0.000 1.087 26 D HN 0.495 nan 8.370 nan 0.000 0.485 27 L N 2.987 124.302 121.223 0.154 0.000 2.549 27 L HA -0.168 4.167 4.340 -0.008 0.000 0.230 27 L C 2.297 179.259 176.870 0.154 0.000 1.162 27 L CA 0.585 55.602 54.840 0.294 0.000 0.834 27 L CB -0.445 41.828 42.059 0.355 0.000 0.947 27 L HN 0.376 nan 8.230 nan 0.000 0.452 28 S N 0.336 116.031 115.700 -0.009 0.000 2.507 28 S HA -0.124 4.341 4.470 -0.008 0.000 0.235 28 S C 1.803 176.231 174.600 -0.286 0.000 0.988 28 S CA 0.644 58.727 58.200 -0.195 0.000 0.944 28 S CB -0.657 62.479 63.200 -0.107 0.000 0.762 28 S HN 0.653 nan 8.310 nan 0.000 0.526 29 I N -3.134 117.254 120.570 -0.304 0.000 3.001 29 I HA 0.144 4.309 4.170 -0.008 0.000 0.268 29 I C 0.957 176.807 176.117 -0.446 0.000 1.267 29 I CA 0.875 61.932 61.300 -0.404 0.000 1.472 29 I CB -0.580 37.108 38.000 -0.520 0.000 1.089 29 I HN 0.078 nan 8.210 nan 0.000 0.468 30 F N 1.869 121.784 119.950 -0.058 0.000 2.693 30 F HA 0.337 4.858 4.527 -0.009 0.000 0.303 30 F C 1.241 177.005 175.800 -0.059 0.000 1.097 30 F CA -0.645 57.356 58.000 0.001 0.000 1.330 30 F CB -0.449 38.610 39.000 0.097 0.000 1.067 30 F HN -0.032 nan 8.300 nan 0.000 0.565 31 K N 0.486 120.770 120.400 -0.193 0.000 2.448 31 K HA 0.320 4.635 4.320 -0.008 0.000 0.278 31 K C 1.281 177.902 176.600 0.035 0.000 1.009 31 K CA 1.090 57.239 56.287 -0.230 0.000 0.995 31 K CB 0.168 32.436 32.500 -0.387 0.000 0.917 31 K HN 0.421 nan 8.250 nan 0.000 0.481 32 G N 2.929 111.807 108.800 0.131 0.000 2.194 32 G HA2 -0.232 3.723 3.960 -0.008 0.000 0.236 32 G HA3 -0.232 3.723 3.960 -0.008 0.000 0.236 32 G C -0.318 174.656 174.900 0.123 0.000 0.987 32 G CA 0.118 45.283 45.100 0.108 0.000 0.635 32 G HN 0.578 nan 8.290 nan 0.000 0.520 33 K N 0.050 120.549 120.400 0.165 0.000 2.318 33 K HA 0.651 4.966 4.320 -0.008 0.000 0.249 33 K C -0.091 176.600 176.600 0.152 0.000 0.942 33 K CA -0.876 55.508 56.287 0.162 0.000 0.808 33 K CB 2.918 35.544 32.500 0.210 0.000 1.189 33 K HN 0.005 nan 8.250 nan 0.000 0.428 34 V N 4.287 124.265 119.914 0.107 0.000 2.530 34 V HA 0.219 4.334 4.120 -0.008 0.000 0.282 34 V C -0.165 175.969 176.094 0.066 0.000 1.048 34 V CA -0.426 61.920 62.300 0.077 0.000 0.997 34 V CB 0.467 32.313 31.823 0.039 0.000 0.987 34 V HN 0.501 nan 8.190 nan 0.000 0.477 35 L N 5.874 127.129 121.223 0.052 0.000 2.322 35 L HA 0.556 4.891 4.340 -0.008 0.000 0.281 35 L C -0.643 176.228 176.870 0.000 0.000 1.014 35 L CA -0.727 54.118 54.840 0.009 0.000 0.815 35 L CB 1.647 43.703 42.059 -0.006 0.000 1.247 35 L HN 0.442 nan 8.230 nan 0.000 0.421 36 L N 5.353 126.557 121.223 -0.031 0.000 2.283 36 L HA 0.515 4.850 4.340 -0.008 0.000 0.281 36 L C -0.533 176.317 176.870 -0.034 0.000 1.033 36 L CA 0.050 54.865 54.840 -0.040 0.000 0.848 36 L CB 0.634 42.633 42.059 -0.100 0.000 1.226 36 L HN 0.403 nan 8.230 nan 0.000 0.429 37 I N 5.679 126.275 120.570 0.043 0.000 2.315 37 I HA 0.409 4.574 4.170 -0.008 0.000 0.291 37 I C -0.517 175.713 176.117 0.187 0.000 1.006 37 I CA -0.614 60.753 61.300 0.111 0.000 1.265 37 I CB 1.635 39.656 38.000 0.034 0.000 1.387 37 I HN 0.412 nan 8.210 nan 0.000 0.475 38 V N 6.774 126.807 119.914 0.198 0.000 2.709 38 V HA 0.423 4.538 4.120 -0.008 0.000 0.308 38 V C -0.904 175.317 176.094 0.213 0.000 1.062 38 V CA -0.624 61.777 62.300 0.169 0.000 0.901 38 V CB 2.426 34.263 31.823 0.024 0.000 1.003 38 V HN 0.905 nan 8.190 nan 0.000 0.425 39 N N 5.422 124.213 118.700 0.152 0.000 2.419 39 N HA 0.596 5.331 4.740 -0.008 0.000 0.264 39 N C -0.499 174.829 175.510 -0.304 0.000 1.031 39 N CA -0.544 52.524 53.050 0.029 0.000 0.951 39 N CB 1.928 40.410 38.487 -0.009 0.000 1.101 39 N HN 0.670 nan 8.380 nan 0.000 0.488 40 V N -0.756 118.973 119.914 -0.309 0.000 3.096 40 V HA 1.020 5.135 4.120 -0.008 0.000 0.319 40 V C -0.116 175.720 176.094 -0.430 0.000 1.103 40 V CA -1.119 60.786 62.300 -0.658 0.000 1.016 40 V CB 1.099 32.820 31.823 -0.171 0.000 1.090 40 V HN 1.007 nan 8.190 nan 0.000 0.449 41 A N 0.782 123.383 122.820 -0.365 0.000 2.589 41 A HA 0.719 5.034 4.320 -0.008 0.000 0.296 41 A C 0.166 177.884 177.584 0.224 0.000 1.062 41 A CA 0.109 52.109 52.037 -0.061 0.000 0.686 41 A CB 1.480 20.412 19.000 -0.113 0.000 1.282 41 A HN 0.970 nan 8.150 nan 0.000 0.404 42 S N -0.077 115.652 115.700 0.047 0.000 2.486 42 S HA 0.061 4.526 4.470 -0.008 0.000 0.220 42 S C 0.859 175.394 174.600 -0.109 0.000 1.011 42 S CA 0.710 58.825 58.200 -0.141 0.000 0.921 42 S CB -0.025 62.645 63.200 -0.884 0.000 0.785 42 S HN 0.634 nan 8.310 nan 0.000 0.517 43 K N 0.816 121.199 120.400 -0.029 0.000 2.832 43 K HA 0.312 4.627 4.320 -0.008 0.000 0.211 43 K C -0.582 176.109 176.600 0.152 0.000 1.112 43 K CA -0.205 56.106 56.287 0.040 0.000 1.108 43 K CB 0.504 32.995 32.500 -0.015 0.000 0.899 43 K HN 0.204 nan 8.250 nan 0.000 0.464 44 C N -0.976 118.475 119.300 0.252 0.000 2.397 44 C HA 0.509 4.964 4.460 -0.008 0.000 0.343 44 C C 2.070 177.231 174.990 0.286 0.000 1.188 44 C CA -0.462 58.748 59.018 0.319 0.000 1.992 44 C CB 0.606 28.616 27.740 0.450 0.000 2.358 44 C HN 0.781 nan 8.230 nan 0.000 0.518 45 G N 2.510 111.461 108.800 0.252 0.000 2.509 45 G HA2 -0.088 3.867 3.960 -0.008 0.000 0.218 45 G HA3 -0.088 3.867 3.960 -0.008 0.000 0.218 45 G C 1.082 176.062 174.900 0.132 0.000 1.124 45 G CA 0.605 45.810 45.100 0.174 0.000 0.776 45 G HN 0.789 nan 8.290 nan 0.000 0.547 46 M N 0.498 120.183 119.600 0.142 0.000 2.428 46 M HA 0.106 4.581 4.480 -0.008 0.000 0.239 46 M C 2.291 178.429 176.300 -0.269 0.000 1.121 46 M CA 0.171 55.444 55.300 -0.046 0.000 1.019 46 M CB 0.207 32.783 32.600 -0.040 0.000 1.485 46 M HN 0.017 nan 8.290 nan 0.000 0.484 47 T N 1.435 116.018 114.554 0.048 0.000 2.622 47 T HA -0.159 4.186 4.350 -0.008 0.000 0.266 47 T C 1.411 176.194 174.700 0.139 0.000 1.047 47 T CA 2.022 64.244 62.100 0.203 0.000 1.159 47 T CB -0.475 68.722 68.868 0.548 0.000 0.863 47 T HN 0.532 nan 8.240 nan 0.000 0.422 48 N N 0.988 119.827 118.700 0.232 0.000 2.069 48 N HA -0.136 4.599 4.740 -0.008 0.000 0.191 48 N C 2.245 177.777 175.510 0.036 0.000 1.031 48 N CA 1.579 54.788 53.050 0.265 0.000 0.852 48 N CB -0.181 38.471 38.487 0.275 0.000 1.018 48 N HN 0.446 nan 8.380 nan 0.000 0.423 49 S N 0.572 116.246 115.700 -0.043 0.000 2.383 49 S HA -0.033 4.432 4.470 -0.008 0.000 0.227 49 S C 1.640 176.119 174.600 -0.201 0.000 1.026 49 S CA 0.703 58.848 58.200 -0.091 0.000 0.981 49 S CB -0.275 62.877 63.200 -0.081 0.000 0.818 49 S HN 0.273 nan 8.310 nan 0.000 0.472 50 N N 0.609 119.081 118.700 -0.380 0.000 2.106 50 N HA -0.032 4.703 4.740 -0.008 0.000 0.188 50 N C 1.607 176.872 175.510 -0.409 0.000 1.029 50 N CA 1.527 54.267 53.050 -0.516 0.000 0.848 50 N CB -0.379 37.423 38.487 -1.142 0.000 1.007 50 N HN 0.496 nan 8.380 nan 0.000 0.423 51 Y N 1.534 121.546 120.300 -0.480 0.000 2.200 51 Y HA -0.125 4.422 4.550 -0.006 0.000 0.290 51 Y C 2.538 178.196 175.900 -0.403 0.000 1.137 51 Y CA 1.275 59.040 58.100 -0.558 0.000 1.163 51 Y CB -0.290 37.253 38.460 -1.529 0.000 0.988 51 Y HN 0.074 nan 8.280 nan 0.000 0.518 52 A N 0.119 122.817 122.820 -0.202 0.000 1.877 52 A HA -0.226 4.089 4.320 -0.008 0.000 0.216 52 A C 2.019 179.613 177.584 0.016 0.000 1.186 52 A CA 1.979 54.019 52.037 0.005 0.000 0.620 52 A CB -0.617 18.422 19.000 0.064 0.000 0.822 52 A HN 0.510 nan 8.150 nan 0.000 0.443 53 E N -0.822 119.353 120.200 -0.041 0.000 2.106 53 E HA -0.124 4.220 4.350 -0.008 0.000 0.192 53 E C 2.085 178.676 176.600 -0.015 0.000 0.984 53 E CA 1.123 57.505 56.400 -0.031 0.000 0.806 53 E CB -0.220 29.436 29.700 -0.074 0.000 0.750 53 E HN 0.637 nan 8.360 nan 0.000 0.458 54 M N 0.615 120.183 119.600 -0.052 0.000 2.175 54 M HA -0.144 4.331 4.480 -0.008 0.000 0.264 54 M C 1.813 178.201 176.300 0.146 0.000 1.063 54 M CA 0.924 56.187 55.300 -0.061 0.000 1.119 54 M CB -0.226 32.218 32.600 -0.259 0.000 1.377 54 M HN 0.033 nan 8.290 nan 0.000 0.415 55 N N 0.515 119.356 118.700 0.236 0.000 2.069 55 N HA -0.216 4.519 4.740 -0.008 0.000 0.191 55 N C 1.595 177.244 175.510 0.231 0.000 1.031 55 N CA 1.363 54.595 53.050 0.303 0.000 0.852 55 N CB -0.423 38.202 38.487 0.230 0.000 1.018 55 N HN 0.426 nan 8.380 nan 0.000 0.423 56 Q N 0.241 120.127 119.800 0.144 0.000 2.050 56 Q HA -0.048 4.287 4.340 -0.008 0.000 0.202 56 Q C 2.082 178.149 176.000 0.113 0.000 0.980 56 Q CA 1.039 56.903 55.803 0.100 0.000 0.840 56 Q CB -0.078 28.698 28.738 0.064 0.000 0.898 56 Q HN 0.341 nan 8.270 nan 0.000 0.424 57 L N -0.550 120.761 121.223 0.147 0.000 2.017 57 L HA -0.213 4.122 4.340 -0.008 0.000 0.208 57 L C 2.402 179.443 176.870 0.286 0.000 1.073 57 L CA 1.316 56.294 54.840 0.231 0.000 0.745 57 L CB -0.587 41.573 42.059 0.168 0.000 0.894 57 L HN 0.356 nan 8.230 nan 0.000 0.432 58 Y N 1.049 121.421 120.300 0.120 0.000 2.145 58 Y HA -0.314 4.230 4.550 -0.009 0.000 0.286 58 Y C 2.628 178.594 175.900 0.111 0.000 1.145 58 Y CA 1.992 60.178 58.100 0.143 0.000 1.148 58 Y CB -0.169 38.434 38.460 0.237 0.000 0.981 58 Y HN 0.158 nan 8.280 nan 0.000 0.507 59 E N 0.446 120.730 120.200 0.141 0.000 2.118 59 E HA -0.227 4.118 4.350 -0.008 0.000 0.195 59 E C 2.198 178.736 176.600 -0.103 0.000 0.992 59 E CA 1.776 58.179 56.400 0.006 0.000 0.804 59 E CB -0.254 29.473 29.700 0.046 0.000 0.741 59 E HN 0.437 nan 8.360 nan 0.000 0.458 60 K N -1.584 118.726 120.400 -0.149 0.000 2.167 60 K HA -0.084 4.231 4.320 -0.008 0.000 0.203 60 K C 0.859 177.132 176.600 -0.544 0.000 1.052 60 K CA 1.016 57.068 56.287 -0.391 0.000 0.956 60 K CB 0.059 32.221 32.500 -0.563 0.000 0.735 60 K HN 0.204 nan 8.250 nan 0.000 0.451 61 Y N 0.373 120.648 120.300 -0.041 0.000 2.453 61 Y HA 0.130 4.675 4.550 -0.008 0.000 0.247 61 Y C 1.552 177.397 175.900 -0.092 0.000 1.124 61 Y CA -0.236 57.838 58.100 -0.044 0.000 1.243 61 Y CB 0.437 38.892 38.460 -0.009 0.000 1.213 61 Y HN 0.006 nan 8.280 nan 0.000 0.523 62 K N -0.032 120.295 120.400 -0.120 0.000 2.152 62 K HA -0.161 4.154 4.320 -0.008 0.000 0.206 62 K C 0.238 176.762 176.600 -0.126 0.000 1.048 62 K CA 2.074 58.187 56.287 -0.291 0.000 0.933 62 K CB -0.197 31.753 32.500 -0.917 0.000 0.721 62 K HN 0.157 nan 8.250 nan 0.000 0.447 63 D N 0.921 121.265 120.400 -0.094 0.000 2.328 63 D HA -0.004 4.631 4.640 -0.008 0.000 0.226 63 D C 0.728 177.031 176.300 0.006 0.000 1.066 63 D CA 0.466 54.442 54.000 -0.040 0.000 0.861 63 D CB 0.573 41.343 40.800 -0.050 0.000 0.912 63 D HN 0.447 nan 8.370 nan 0.000 0.521 64 Q N -0.772 119.052 119.800 0.041 0.000 2.159 64 Q HA 0.308 4.643 4.340 -0.008 0.000 0.217 64 Q C 0.784 176.837 176.000 0.089 0.000 0.818 64 Q CA -0.087 55.764 55.803 0.080 0.000 1.008 64 Q CB 1.659 30.482 28.738 0.142 0.000 1.148 64 Q HN 0.240 nan 8.270 nan 0.000 0.491 65 G N 1.141 109.988 108.800 0.079 0.000 2.192 65 G HA2 -0.203 3.752 3.960 -0.008 0.000 0.193 65 G HA3 -0.203 3.752 3.960 -0.008 0.000 0.193 65 G C -0.453 174.506 174.900 0.099 0.000 0.999 65 G CA -0.322 44.831 45.100 0.088 0.000 0.659 65 G HN 0.235 nan 8.290 nan 0.000 0.503 66 L N 1.201 122.488 121.223 0.106 0.000 2.292 66 L HA 0.904 5.239 4.340 -0.008 0.000 0.284 66 L C -0.232 176.748 176.870 0.184 0.000 1.065 66 L CA -0.884 54.028 54.840 0.121 0.000 0.806 66 L CB 1.598 43.740 42.059 0.138 0.000 1.175 66 L HN 0.194 nan 8.230 nan 0.000 0.431 67 E N 4.383 124.692 120.200 0.181 0.000 2.272 67 E HA 0.561 4.906 4.350 -0.008 0.000 0.269 67 E C -1.589 175.059 176.600 0.081 0.000 0.877 67 E CA -0.352 56.189 56.400 0.235 0.000 0.755 67 E CB 1.415 31.190 29.700 0.125 0.000 1.192 67 E HN 0.580 nan 8.360 nan 0.000 0.422 68 I N 5.005 125.585 120.570 0.017 0.000 2.378 68 I HA 0.322 4.487 4.170 -0.008 0.000 0.291 68 I C -0.621 175.381 176.117 -0.191 0.000 0.992 68 I CA -0.841 60.313 61.300 -0.244 0.000 1.154 68 I CB 1.094 38.674 38.000 -0.700 0.000 1.315 68 I HN 0.383 nan 8.210 nan 0.000 0.448 69 L N 6.540 127.683 121.223 -0.132 0.000 2.295 69 L HA 0.601 4.936 4.340 -0.008 0.000 0.281 69 L C 0.189 177.040 176.870 -0.031 0.000 1.018 69 L CA -0.547 54.281 54.840 -0.019 0.000 0.841 69 L CB 1.393 43.400 42.059 -0.087 0.000 1.218 69 L HN 0.621 nan 8.230 nan 0.000 0.424 70 A N 3.908 126.733 122.820 0.009 0.000 2.260 70 A HA 0.719 5.034 4.320 -0.008 0.000 0.308 70 A C -0.927 176.619 177.584 -0.062 0.000 1.254 70 A CA -0.175 51.888 52.037 0.044 0.000 0.874 70 A CB 0.072 19.199 19.000 0.211 0.000 1.153 70 A HN 0.532 nan 8.150 nan 0.000 0.527 71 F N 3.885 123.941 119.950 0.176 0.000 2.366 71 F HA 0.379 4.902 4.527 -0.007 0.000 0.366 71 F C -2.264 173.558 175.800 0.036 0.000 1.096 71 F CA -2.177 55.908 58.000 0.143 0.000 1.060 71 F CB 1.888 40.957 39.000 0.115 0.000 1.282 71 F HN 0.361 nan 8.300 nan 0.000 0.450 72 P HA 0.070 nan 4.420 nan 0.000 0.269 72 P C -0.821 176.491 177.300 0.020 0.000 1.209 72 P CA -0.103 63.040 63.100 0.072 0.000 0.776 72 P CB 0.771 32.517 31.700 0.077 0.000 0.876 73 C N 3.505 122.771 119.300 -0.056 0.000 2.752 73 C HA 0.390 4.845 4.460 -0.008 0.000 0.360 73 C C 0.684 175.578 174.990 -0.160 0.000 1.081 73 C CA -0.345 58.603 59.018 -0.117 0.000 1.272 73 C CB 0.375 28.038 27.740 -0.128 0.000 1.754 73 C HN 0.590 nan 8.230 nan 0.000 0.483 74 N N 1.946 120.527 118.700 -0.199 0.000 2.251 74 N HA 0.151 4.886 4.740 -0.008 0.000 0.217 74 N C 1.202 176.514 175.510 -0.330 0.000 1.124 74 N CA 0.239 53.162 53.050 -0.212 0.000 0.843 74 N CB 0.193 38.593 38.487 -0.146 0.000 1.024 74 N HN 0.829 nan 8.380 nan 0.000 0.501 75 Q N -0.768 118.698 119.800 -0.557 0.000 2.482 75 Q HA 0.072 4.407 4.340 -0.008 0.000 0.209 75 Q C -0.671 174.687 176.000 -1.071 0.000 0.961 75 Q CA 0.566 55.880 55.803 -0.815 0.000 0.945 75 Q CB 0.190 28.314 28.738 -1.023 0.000 1.012 75 Q HN 0.319 nan 8.270 nan 0.000 0.515 76 F N -0.113 119.575 119.950 -0.437 0.000 2.443 76 F HA 0.391 4.913 4.527 -0.009 0.000 0.369 76 F C 0.885 176.255 175.800 -0.716 0.000 1.090 76 F CA -0.795 56.704 58.000 -0.836 0.000 1.129 76 F CB 1.250 39.352 39.000 -1.497 0.000 1.367 76 F HN 0.005 nan 8.300 nan 0.000 0.465 77 G N 1.291 110.008 108.800 -0.140 0.000 2.168 77 G HA2 -0.344 3.611 3.960 -0.008 0.000 0.257 77 G HA3 -0.344 3.611 3.960 -0.008 0.000 0.257 77 G C 0.346 175.246 174.900 0.001 0.000 0.997 77 G CA 0.256 45.407 45.100 0.084 0.000 0.708 77 G HN 0.749 nan 8.290 nan 0.000 0.520 78 E N -1.159 118.989 120.200 -0.086 0.000 2.297 78 E HA -0.236 4.109 4.350 -0.008 0.000 0.228 78 E C 0.781 177.344 176.600 -0.062 0.000 1.213 78 E CA 0.956 57.308 56.400 -0.080 0.000 0.712 78 E CB -0.899 28.775 29.700 -0.042 0.000 1.202 78 E HN 0.848 nan 8.360 nan 0.000 0.376 79 E N 0.519 120.670 120.200 -0.081 0.000 2.444 79 E HA 0.042 4.387 4.350 -0.008 0.000 0.191 79 E C 0.359 176.913 176.600 -0.077 0.000 1.041 79 E CA 0.126 56.497 56.400 -0.049 0.000 0.883 79 E CB 0.315 30.011 29.700 -0.007 0.000 1.024 79 E HN 0.142 nan 8.360 nan 0.000 0.470 80 E N 0.808 120.951 120.200 -0.096 0.000 4.090 80 E HA 0.085 4.430 4.350 -0.008 0.000 0.235 80 E C -2.075 174.473 176.600 -0.087 0.000 1.187 80 E CA -1.365 54.977 56.400 -0.096 0.000 1.308 80 E CB 0.543 30.191 29.700 -0.086 0.000 1.222 80 E HN -0.071 nan 8.360 nan 0.000 0.414 81 P HA 0.062 nan 4.420 nan 0.000 0.225 81 P C 0.805 178.072 177.300 -0.054 0.000 1.156 81 P CA 0.343 63.404 63.100 -0.065 0.000 0.787 81 P CB 0.396 32.061 31.700 -0.057 0.000 0.802 82 G N 0.608 109.371 108.800 -0.061 0.000 2.651 82 G HA2 0.326 4.280 3.960 -0.008 0.000 0.260 82 G HA3 0.326 4.280 3.960 -0.008 0.000 0.260 82 G C 0.097 174.982 174.900 -0.025 0.000 1.216 82 G CA 0.069 45.144 45.100 -0.042 0.000 0.913 82 G HN 0.244 nan 8.290 nan 0.000 0.535 83 T N -1.422 113.125 114.554 -0.012 0.000 2.754 83 T HA 0.104 4.448 4.350 -0.008 0.000 0.286 83 T C 1.396 176.100 174.700 0.007 0.000 0.997 83 T CA -0.303 61.795 62.100 -0.002 0.000 0.982 83 T CB 0.734 69.603 68.868 0.001 0.000 1.027 83 T HN 0.330 nan 8.240 nan 0.000 0.529 84 N N 0.732 119.440 118.700 0.014 0.000 2.104 84 N HA -0.123 4.612 4.740 -0.008 0.000 0.190 84 N C 1.528 177.049 175.510 0.018 0.000 1.024 84 N CA 1.615 54.678 53.050 0.021 0.000 0.853 84 N CB -0.792 37.709 38.487 0.023 0.000 1.008 84 N HN 0.849 nan 8.380 nan 0.000 0.424 85 D N 0.727 121.135 120.400 0.012 0.000 2.117 85 D HA -0.119 4.516 4.640 -0.008 0.000 0.197 85 D C 1.797 178.109 176.300 0.020 0.000 0.987 85 D CA 1.170 55.176 54.000 0.010 0.000 0.829 85 D CB 0.037 40.841 40.800 0.005 0.000 0.961 85 D HN 0.302 nan 8.370 nan 0.000 0.460 86 Q N -0.387 119.425 119.800 0.021 0.000 2.124 86 Q HA -0.104 4.231 4.340 -0.008 0.000 0.202 86 Q C 2.446 178.485 176.000 0.065 0.000 0.977 86 Q CA 0.960 56.783 55.803 0.033 0.000 0.850 86 Q CB 0.002 28.747 28.738 0.012 0.000 0.901 86 Q HN 0.461 nan 8.270 nan 0.000 0.429 87 I N 0.705 121.306 120.570 0.051 0.000 2.202 87 I HA -0.258 3.907 4.170 -0.008 0.000 0.242 87 I C 2.639 178.833 176.117 0.127 0.000 1.091 87 I CA 1.623 62.975 61.300 0.086 0.000 1.368 87 I CB -0.652 37.387 38.000 0.065 0.000 1.058 87 I HN 0.343 nan 8.210 nan 0.000 0.410 88 T N -2.161 112.433 114.554 0.066 0.000 2.833 88 T HA -0.162 4.182 4.350 -0.008 0.000 0.269 88 T C 1.523 176.234 174.700 0.018 0.000 1.054 88 T CA 1.335 63.453 62.100 0.031 0.000 1.135 88 T CB -0.407 68.457 68.868 -0.007 0.000 0.869 88 T HN 0.203 nan 8.240 nan 0.000 0.466 89 D N 0.506 120.926 120.400 0.034 0.000 2.117 89 D HA 0.016 4.651 4.640 -0.008 0.000 0.198 89 D C 1.587 177.890 176.300 0.004 0.000 0.982 89 D CA 0.666 54.672 54.000 0.009 0.000 0.828 89 D CB -0.526 40.286 40.800 0.021 0.000 0.967 89 D HN 0.440 nan 8.370 nan 0.000 0.464 90 F N 1.585 121.487 119.950 -0.079 0.000 2.069 90 F HA -0.230 4.292 4.527 -0.009 0.000 0.298 90 F C 2.189 177.888 175.800 -0.168 0.000 1.113 90 F CA 1.182 59.118 58.000 -0.107 0.000 1.214 90 F CB -0.364 38.598 39.000 -0.063 0.000 0.978 90 F HN -0.220 nan 8.300 nan 0.000 0.474 91 V N -0.470 119.411 119.914 -0.056 0.000 2.343 91 V HA -0.338 3.777 4.120 -0.008 0.000 0.247 91 V C 2.791 178.752 176.094 -0.221 0.000 1.051 91 V CA 1.812 64.009 62.300 -0.173 0.000 1.036 91 V CB -1.060 30.726 31.823 -0.062 0.000 0.654 91 V HN 0.740 nan 8.190 nan 0.000 0.451 92 C N -0.062 119.139 119.300 -0.165 0.000 2.432 92 C HA -0.198 4.257 4.460 -0.008 0.000 0.277 92 C C 3.047 177.906 174.990 -0.218 0.000 1.249 92 C CA 2.135 61.060 59.018 -0.154 0.000 1.725 92 C CB -1.161 26.515 27.740 -0.106 0.000 2.028 92 C HN 0.645 nan 8.230 nan 0.000 0.477 93 T N 0.097 114.488 114.554 -0.272 0.000 2.684 93 T HA -0.153 4.191 4.350 -0.008 0.000 0.267 93 T C 2.069 176.498 174.700 -0.452 0.000 1.036 93 T CA 1.529 63.444 62.100 -0.307 0.000 1.148 93 T CB -0.273 68.424 68.868 -0.285 0.000 0.863 93 T HN 0.598 nan 8.240 nan 0.000 0.436 94 R N -0.545 119.488 120.500 -0.778 0.000 2.093 94 R HA 0.088 4.423 4.340 -0.008 0.000 0.224 94 R C 1.575 177.241 176.300 -1.058 0.000 1.101 94 R CA 1.096 56.521 56.100 -1.126 0.000 0.979 94 R CB -0.041 29.082 30.300 -1.963 0.000 0.877 94 R HN 0.415 nan 8.270 nan 0.000 0.441 95 F N -0.477 119.318 119.950 -0.257 0.000 2.784 95 F HA 0.286 4.810 4.527 -0.005 0.000 0.323 95 F C 0.214 175.947 175.800 -0.112 0.000 1.085 95 F CA -0.645 57.269 58.000 -0.143 0.000 1.196 95 F CB 0.331 39.270 39.000 -0.103 0.000 1.053 95 F HN -0.302 nan 8.300 nan 0.000 0.578 96 K N 0.751 121.131 120.400 -0.033 0.000 3.035 96 K HA -0.188 4.127 4.320 -0.008 0.000 0.262 96 K C -0.003 176.575 176.600 -0.036 0.000 1.024 96 K CA 0.564 56.824 56.287 -0.044 0.000 0.748 96 K CB -2.424 30.058 32.500 -0.028 0.000 1.247 96 K HN 0.174 nan 8.250 nan 0.000 0.482 97 S N 0.849 116.503 115.700 -0.076 0.000 2.558 97 S HA 0.001 4.466 4.470 -0.008 0.000 0.288 97 S C 1.168 175.550 174.600 -0.362 0.000 1.318 97 S CA -0.192 57.837 58.200 -0.285 0.000 1.056 97 S CB 0.609 63.449 63.200 -0.601 0.000 0.853 97 S HN 0.324 nan 8.310 nan 0.000 0.505 98 E N 0.425 120.449 120.200 -0.293 0.000 2.498 98 E HA 0.125 4.470 4.350 -0.008 0.000 0.203 98 E C -0.273 176.279 176.600 -0.080 0.000 1.013 98 E CA -0.110 56.253 56.400 -0.062 0.000 0.927 98 E CB 0.210 30.047 29.700 0.229 0.000 1.012 98 E HN 0.683 nan 8.360 nan 0.000 0.482 99 F N 1.218 120.983 119.950 -0.308 0.000 2.378 99 F HA 0.509 5.032 4.527 -0.006 0.000 0.325 99 F C -2.195 173.472 175.800 -0.222 0.000 1.097 99 F CA -3.780 53.916 58.000 -0.507 0.000 1.079 99 F CB -0.481 37.902 39.000 -1.027 0.000 1.240 99 F HN -0.278 nan 8.300 nan 0.000 0.519 100 P HA 0.236 nan 4.420 nan 0.000 0.271 100 P C -0.771 176.419 177.300 -0.182 0.000 1.216 100 P CA 0.199 63.201 63.100 -0.164 0.000 0.771 100 P CB 1.269 32.831 31.700 -0.231 0.000 0.864 101 I N 3.442 123.831 120.570 -0.302 0.000 2.389 101 I HA 0.297 4.462 4.170 -0.008 0.000 0.288 101 I C 0.450 176.355 176.117 -0.354 0.000 0.999 101 I CA -0.821 60.381 61.300 -0.163 0.000 1.129 101 I CB 0.790 38.779 38.000 -0.017 0.000 1.288 101 I HN 0.188 nan 8.210 nan 0.000 0.444 102 F N 2.752 122.572 119.950 -0.217 0.000 2.321 102 F HA 0.240 4.763 4.527 -0.007 0.000 0.318 102 F C 0.958 176.747 175.800 -0.017 0.000 1.129 102 F CA -0.315 57.587 58.000 -0.164 0.000 1.074 102 F CB 0.371 39.125 39.000 -0.410 0.000 1.432 102 F HN 0.394 nan 8.300 nan 0.000 0.502 103 D N 1.033 121.606 120.400 0.288 0.000 2.443 103 D HA -0.009 4.626 4.640 -0.008 0.000 0.239 103 D C -0.326 176.101 176.300 0.212 0.000 1.136 103 D CA -0.031 54.089 54.000 0.201 0.000 0.879 103 D CB 0.537 41.455 40.800 0.197 0.000 1.195 103 D HN 0.330 nan 8.370 nan 0.000 0.443 104 K N 2.949 123.425 120.400 0.125 0.000 2.448 104 K HA 0.263 4.578 4.320 -0.008 0.000 0.278 104 K C 0.002 176.646 176.600 0.074 0.000 1.009 104 K CA -0.095 56.245 56.287 0.090 0.000 0.995 104 K CB 0.196 32.715 32.500 0.032 0.000 0.917 104 K HN 0.564 nan 8.250 nan 0.000 0.481 105 I N -1.114 119.478 120.570 0.037 0.000 3.467 105 I HA 0.479 4.644 4.170 -0.008 0.000 0.314 105 I C -1.265 174.776 176.117 -0.127 0.000 1.177 105 I CA -1.230 60.053 61.300 -0.029 0.000 0.943 105 I CB 2.014 39.995 38.000 -0.031 0.000 1.338 105 I HN 0.331 nan 8.210 nan 0.000 0.482 106 D N 0.957 121.261 120.400 -0.160 0.000 2.185 106 D HA 0.492 5.127 4.640 -0.008 0.000 0.247 106 D C 0.691 176.820 176.300 -0.284 0.000 1.027 106 D CA -0.356 53.517 54.000 -0.211 0.000 0.861 106 D CB 2.510 43.216 40.800 -0.156 0.000 1.202 106 D HN 0.556 nan 8.370 nan 0.000 0.453 107 V N -0.737 118.978 119.914 -0.332 0.000 3.570 107 V HA 0.375 4.490 4.120 -0.008 0.000 0.257 107 V C 0.242 176.257 176.094 -0.133 0.000 1.272 107 V CA 0.194 62.246 62.300 -0.412 0.000 1.079 107 V CB 0.009 31.476 31.823 -0.593 0.000 0.829 107 V HN 0.243 nan 8.190 nan 0.000 0.454 108 N N 0.584 119.220 118.700 -0.108 0.000 2.381 108 N HA 0.719 5.454 4.740 -0.008 0.000 0.294 108 N C 0.263 175.737 175.510 -0.060 0.000 1.216 108 N CA 0.744 53.773 53.050 -0.036 0.000 0.803 108 N CB 1.797 40.288 38.487 0.005 0.000 1.372 108 N HN 0.650 nan 8.380 nan 0.000 0.500 109 G N 0.656 109.440 108.800 -0.026 0.000 2.725 109 G HA2 -0.254 3.701 3.960 -0.008 0.000 0.220 109 G HA3 -0.254 3.701 3.960 -0.008 0.000 0.220 109 G C 0.750 175.635 174.900 -0.025 0.000 1.357 109 G CA 0.405 45.487 45.100 -0.029 0.000 0.866 109 G HN 0.719 nan 8.290 nan 0.000 0.548 110 E N -0.551 119.636 120.200 -0.023 0.000 2.160 110 E HA -0.147 4.198 4.350 -0.008 0.000 0.195 110 E C 1.332 177.920 176.600 -0.019 0.000 0.991 110 E CA 1.519 57.909 56.400 -0.016 0.000 0.810 110 E CB -0.140 29.551 29.700 -0.014 0.000 0.742 110 E HN 0.370 nan 8.360 nan 0.000 0.466 111 N N 0.905 119.584 118.700 -0.034 0.000 2.251 111 N HA 0.204 4.939 4.740 -0.008 0.000 0.217 111 N C -0.482 174.998 175.510 -0.050 0.000 1.124 111 N CA 0.420 53.448 53.050 -0.037 0.000 0.843 111 N CB 0.867 39.328 38.487 -0.043 0.000 1.024 111 N HN 0.204 nan 8.380 nan 0.000 0.501 112 A N 0.975 123.765 122.820 -0.051 0.000 2.546 112 A HA 0.077 4.392 4.320 -0.008 0.000 0.243 112 A C 0.908 178.461 177.584 -0.050 0.000 1.063 112 A CA 0.043 52.040 52.037 -0.066 0.000 0.757 112 A CB 0.123 19.101 19.000 -0.037 0.000 0.991 112 A HN 0.211 nan 8.150 nan 0.000 0.503 113 S N 3.211 118.862 115.700 -0.082 0.000 2.552 113 S HA 0.156 4.621 4.470 -0.008 0.000 0.289 113 S C -1.279 173.291 174.600 -0.051 0.000 1.304 113 S CA -0.698 57.463 58.200 -0.065 0.000 1.063 113 S CB 0.288 63.417 63.200 -0.119 0.000 0.848 113 S HN 0.497 nan 8.310 nan 0.000 0.499 114 P HA -0.120 nan 4.420 nan 0.000 0.217 114 P C 1.491 178.620 177.300 -0.285 0.000 1.148 114 P CA 0.584 63.703 63.100 0.032 0.000 0.828 114 P CB 0.049 31.889 31.700 0.232 0.000 0.783 115 L N -1.779 119.152 121.223 -0.487 0.000 2.017 115 L HA -0.178 4.157 4.340 -0.008 0.000 0.208 115 L C 2.123 178.600 176.870 -0.656 0.000 1.073 115 L CA 1.961 56.258 54.840 -0.905 0.000 0.745 115 L CB -1.422 40.227 42.059 -0.685 0.000 0.894 115 L HN -0.069 nan 8.230 nan 0.000 0.432 116 Y N 0.012 120.016 120.300 -0.493 0.000 2.352 116 Y HA -0.113 4.432 4.550 -0.009 0.000 0.292 116 Y C 2.648 178.376 175.900 -0.286 0.000 1.136 116 Y CA 1.326 59.179 58.100 -0.411 0.000 1.227 116 Y CB -0.259 38.016 38.460 -0.309 0.000 0.991 116 Y HN 0.185 nan 8.280 nan 0.000 0.545 117 R N -1.316 119.134 120.500 -0.083 0.000 2.081 117 R HA -0.187 4.148 4.340 -0.008 0.000 0.235 117 R C 2.061 178.319 176.300 -0.071 0.000 1.131 117 R CA 1.749 57.828 56.100 -0.036 0.000 0.960 117 R CB -0.732 29.581 30.300 0.022 0.000 0.856 117 R HN 0.304 nan 8.270 nan 0.000 0.436 118 F N 1.562 121.340 119.950 -0.287 0.000 2.146 118 F HA -0.101 4.421 4.527 -0.009 0.000 0.298 118 F C 1.846 177.463 175.800 -0.306 0.000 1.096 118 F CA 1.308 59.152 58.000 -0.261 0.000 1.275 118 F CB -0.162 38.587 39.000 -0.417 0.000 1.008 118 F HN -0.116 nan 8.300 nan 0.000 0.480 119 L N 0.160 121.089 121.223 -0.491 0.000 2.079 119 L HA -0.243 4.092 4.340 -0.008 0.000 0.210 119 L C 2.228 178.858 176.870 -0.400 0.000 1.081 119 L CA 1.515 55.942 54.840 -0.688 0.000 0.752 119 L CB -0.729 40.507 42.059 -1.372 0.000 0.896 119 L HN 0.077 nan 8.230 nan 0.000 0.433 120 K N 0.048 120.293 120.400 -0.258 0.000 2.442 120 K HA -0.054 4.261 4.320 -0.008 0.000 0.198 120 K C 1.831 178.389 176.600 -0.070 0.000 1.042 120 K CA 0.704 56.973 56.287 -0.030 0.000 0.958 120 K CB 0.018 32.521 32.500 0.005 0.000 0.766 120 K HN 0.340 nan 8.250 nan 0.000 0.474 121 L N 0.363 121.442 121.223 -0.239 0.000 2.509 121 L HA 0.063 4.398 4.340 -0.008 0.000 0.222 121 L C 1.260 177.905 176.870 -0.375 0.000 1.123 121 L CA -0.417 54.253 54.840 -0.283 0.000 0.856 121 L CB -0.340 41.500 42.059 -0.365 0.000 0.985 121 L HN 0.110 nan 8.230 nan 0.000 0.456 122 G N 0.291 108.871 108.800 -0.366 0.000 2.464 122 G HA2 -0.044 3.911 3.960 -0.008 0.000 0.231 122 G HA3 -0.044 3.911 3.960 -0.008 0.000 0.231 122 G C 0.238 174.629 174.900 -0.848 0.000 1.267 122 G CA -0.315 44.514 45.100 -0.452 0.000 0.863 122 G HN 0.227 nan 8.290 nan 0.000 0.559 123 K N 1.585 121.364 120.400 -1.034 0.000 3.451 123 K HA -0.153 4.162 4.320 -0.008 0.000 0.273 123 K C -0.088 176.116 176.600 -0.660 0.000 0.944 123 K CA 1.026 56.576 56.287 -1.230 0.000 0.734 123 K CB -1.153 30.607 32.500 -1.233 0.000 1.437 123 K HN 0.941 nan 8.250 nan 0.000 0.454 124 W N -0.953 120.178 121.300 -0.281 0.000 5.770 124 W HA -0.278 4.377 4.660 -0.008 0.000 0.389 124 W C 1.168 177.579 176.519 -0.180 0.000 1.469 124 W CA 1.299 58.529 57.345 -0.192 0.000 0.975 124 W CB -2.563 26.806 29.460 -0.152 0.000 2.622 124 W HN 0.937 nan 8.180 nan 0.000 1.500 125 G N -0.985 107.749 108.800 -0.111 0.000 2.184 125 G HA2 -0.392 3.563 3.960 -0.008 0.000 0.264 125 G HA3 -0.392 3.563 3.960 -0.008 0.000 0.264 125 G C 0.901 175.772 174.900 -0.048 0.000 0.975 125 G CA 0.392 45.454 45.100 -0.063 0.000 0.642 125 G HN 0.458 nan 8.290 nan 0.000 0.536 126 I N -0.227 120.265 120.570 -0.130 0.000 2.454 126 I HA -0.024 4.141 4.170 -0.008 0.000 0.254 126 I C 1.546 177.723 176.117 0.099 0.000 1.156 126 I CA 0.914 62.175 61.300 -0.065 0.000 1.433 126 I CB -0.232 37.683 38.000 -0.142 0.000 1.082 126 I HN 0.162 nan 8.210 nan 0.000 0.432 127 F N 0.634 120.567 119.950 -0.030 0.000 2.663 127 F HA 0.264 4.786 4.527 -0.008 0.000 0.299 127 F C 2.015 177.819 175.800 0.006 0.000 1.143 127 F CA -0.613 57.378 58.000 -0.014 0.000 1.387 127 F CB -1.457 37.569 39.000 0.044 0.000 1.019 127 F HN -0.086 nan 8.300 nan 0.000 0.523 128 G N -0.551 108.338 108.800 0.148 0.000 2.443 128 G HA2 -0.155 3.800 3.960 -0.008 0.000 0.219 128 G HA3 -0.155 3.800 3.960 -0.008 0.000 0.219 128 G C 0.592 175.546 174.900 0.090 0.000 1.131 128 G CA 0.053 45.207 45.100 0.090 0.000 0.775 128 G HN 0.184 nan 8.290 nan 0.000 0.547 129 D N 1.341 121.794 120.400 0.088 0.000 2.443 129 D HA 0.039 4.674 4.640 -0.008 0.000 0.234 129 D C -0.163 176.187 176.300 0.082 0.000 1.172 129 D CA 0.344 54.385 54.000 0.068 0.000 0.878 129 D CB 0.634 41.453 40.800 0.032 0.000 1.204 129 D HN 0.026 nan 8.370 nan 0.000 0.453 130 D N 0.236 120.689 120.400 0.088 0.000 2.382 130 D HA 0.080 4.715 4.640 -0.008 0.000 0.240 130 D C 0.436 176.807 176.300 0.120 0.000 1.146 130 D CA -0.291 53.780 54.000 0.118 0.000 0.897 130 D CB 0.586 41.463 40.800 0.128 0.000 1.197 130 D HN 0.121 nan 8.370 nan 0.000 0.432 131 I N 2.623 123.298 120.570 0.175 0.000 2.668 131 I HA -0.099 4.066 4.170 -0.008 0.000 0.285 131 I C 1.458 177.610 176.117 0.059 0.000 1.168 131 I CA 0.377 61.750 61.300 0.121 0.000 1.424 131 I CB 0.365 38.492 38.000 0.211 0.000 1.377 131 I HN 0.361 nan 8.210 nan 0.000 0.560 132 Q N 5.282 125.046 119.800 -0.060 0.000 2.172 132 Q HA 0.016 4.351 4.340 -0.008 0.000 0.200 132 Q C 0.243 176.223 176.000 -0.034 0.000 0.964 132 Q CA 1.481 57.294 55.803 0.017 0.000 0.855 132 Q CB 0.484 29.259 28.738 0.063 0.000 0.918 132 Q HN 0.756 nan 8.270 nan 0.000 0.444 133 W N -1.312 119.495 121.300 -0.822 0.000 2.748 133 W HA 0.177 4.832 4.660 -0.008 0.000 0.436 133 W C -1.338 174.505 176.519 -1.126 0.000 1.018 133 W CA -0.890 55.747 57.345 -1.180 0.000 1.152 133 W CB 0.322 29.555 29.460 -0.378 0.000 1.471 133 W HN -0.226 nan 8.180 nan 0.000 0.594 134 N N 1.428 119.542 118.700 -0.976 0.000 2.441 134 N HA 0.158 4.893 4.740 -0.008 0.000 0.251 134 N C -0.313 175.144 175.510 -0.089 0.000 1.242 134 N CA 1.149 53.895 53.050 -0.506 0.000 0.898 134 N CB -0.093 38.176 38.487 -0.364 0.000 1.100 134 N HN 0.422 nan 8.380 nan 0.000 0.443 135 F N -2.410 117.491 119.950 -0.082 0.000 3.058 135 F HA -0.251 4.270 4.527 -0.009 0.000 0.295 135 F C 0.686 176.447 175.800 -0.065 0.000 0.875 135 F CA 0.155 58.121 58.000 -0.057 0.000 1.150 135 F CB -1.870 37.105 39.000 -0.042 0.000 1.175 135 F HN 0.506 nan 8.300 nan 0.000 0.599 136 A N 0.079 122.907 122.820 0.013 0.000 2.351 136 A HA 0.747 5.062 4.320 -0.008 0.000 0.257 136 A C 0.279 177.840 177.584 -0.040 0.000 1.087 136 A CA -0.177 51.825 52.037 -0.060 0.000 0.798 136 A CB 0.804 19.730 19.000 -0.122 0.000 1.033 136 A HN 0.266 nan 8.150 nan 0.000 0.488 137 K N -0.149 120.156 120.400 -0.158 0.000 2.375 137 K HA 0.729 5.044 4.320 -0.008 0.000 0.249 137 K C -1.572 174.856 176.600 -0.287 0.000 0.942 137 K CA -0.034 56.195 56.287 -0.096 0.000 0.806 137 K CB 1.813 34.265 32.500 -0.080 0.000 1.227 137 K HN 0.505 nan 8.250 nan 0.000 0.430 138 F N 1.165 121.092 119.950 -0.039 0.000 2.565 138 F HA 0.522 5.044 4.527 -0.009 0.000 0.313 138 F C -0.756 175.020 175.800 -0.041 0.000 1.091 138 F CA -0.849 57.081 58.000 -0.117 0.000 0.915 138 F CB 1.446 40.306 39.000 -0.234 0.000 1.208 138 F HN 0.034 nan 8.300 nan 0.000 0.453 139 L N 3.634 124.964 121.223 0.178 0.000 2.333 139 L HA 0.722 5.057 4.340 -0.008 0.000 0.280 139 L C -1.126 175.802 176.870 0.097 0.000 1.004 139 L CA -0.969 53.946 54.840 0.124 0.000 0.820 139 L CB 1.908 44.058 42.059 0.151 0.000 1.247 139 L HN 0.299 nan 8.230 nan 0.000 0.416 140 V N 2.325 122.278 119.914 0.065 0.000 2.555 140 V HA 0.321 4.435 4.120 -0.008 0.000 0.302 140 V C -0.156 175.971 176.094 0.055 0.000 1.038 140 V CA -0.978 61.352 62.300 0.051 0.000 0.887 140 V CB 1.901 33.745 31.823 0.034 0.000 0.991 140 V HN 0.883 nan 8.190 nan 0.000 0.434 141 N N 3.733 122.460 118.700 0.045 0.000 2.347 141 N HA 0.166 4.901 4.740 -0.008 0.000 0.253 141 N C 0.569 176.127 175.510 0.080 0.000 1.274 141 N CA -0.510 52.571 53.050 0.052 0.000 0.941 141 N CB 0.408 38.918 38.487 0.037 0.000 1.200 141 N HN 0.514 nan 8.380 nan 0.000 0.514 142 K N -1.114 119.344 120.400 0.097 0.000 2.360 142 K HA -0.102 4.213 4.320 -0.008 0.000 0.201 142 K C -0.055 176.666 176.600 0.202 0.000 1.046 142 K CA 1.222 57.598 56.287 0.149 0.000 0.940 142 K CB -0.112 32.457 32.500 0.115 0.000 0.748 142 K HN 0.534 nan 8.250 nan 0.000 0.465 143 D N -0.587 119.876 120.400 0.106 0.000 2.339 143 D HA 0.042 4.677 4.640 -0.008 0.000 0.217 143 D C 0.994 177.172 176.300 -0.204 0.000 1.050 143 D CA 0.620 54.660 54.000 0.067 0.000 0.856 143 D CB 0.879 41.700 40.800 0.036 0.000 0.922 143 D HN 0.383 nan 8.370 nan 0.000 0.518 144 G N 1.042 109.643 108.800 -0.332 0.000 2.157 144 G HA2 -0.230 3.725 3.960 -0.008 0.000 0.248 144 G HA3 -0.230 3.725 3.960 -0.008 0.000 0.248 144 G C 0.242 175.047 174.900 -0.158 0.000 0.979 144 G CA -0.273 44.466 45.100 -0.601 0.000 0.650 144 G HN 0.160 nan 8.290 nan 0.000 0.529 145 Q N 0.106 119.869 119.800 -0.062 0.000 2.257 145 Q HA 0.519 4.854 4.340 -0.008 0.000 0.255 145 Q C 0.312 176.312 176.000 0.000 0.000 0.920 145 Q CA -0.614 55.186 55.803 -0.004 0.000 0.927 145 Q CB 2.076 30.792 28.738 -0.037 0.000 1.229 145 Q HN 0.524 nan 8.270 nan 0.000 0.433 146 V N 4.720 124.630 119.914 -0.006 0.000 2.439 146 V HA 0.066 4.180 4.120 -0.008 0.000 0.271 146 V C 0.814 176.975 176.094 0.112 0.000 1.040 146 V CA 0.282 62.612 62.300 0.051 0.000 1.002 146 V CB 0.345 32.185 31.823 0.028 0.000 1.000 146 V HN 0.675 nan 8.190 nan 0.000 0.477 147 V N 2.568 122.567 119.914 0.142 0.000 3.621 147 V HA 0.535 4.650 4.120 -0.008 0.000 0.263 147 V C 0.469 176.711 176.094 0.245 0.000 1.272 147 V CA 0.305 62.687 62.300 0.137 0.000 1.080 147 V CB 0.121 31.980 31.823 0.061 0.000 0.816 147 V HN 0.771 nan 8.190 nan 0.000 0.451 148 D N 0.568 121.060 120.400 0.152 0.000 2.756 148 D HA 0.547 5.182 4.640 -0.008 0.000 0.226 148 D C -1.195 174.702 176.300 -0.673 0.000 1.186 148 D CA -0.381 53.527 54.000 -0.153 0.000 0.845 148 D CB 3.388 44.130 40.800 -0.096 0.000 1.610 148 D HN 0.269 nan 8.370 nan 0.000 0.465 149 R N 1.448 121.197 120.500 -1.252 0.000 2.673 149 R HA 0.535 4.870 4.340 -0.008 0.000 0.281 149 R C -1.774 173.820 176.300 -1.177 0.000 0.991 149 R CA -0.518 54.745 56.100 -1.394 0.000 0.896 149 R CB 1.392 30.550 30.300 -1.903 0.000 1.201 149 R HN 0.357 nan 8.270 nan 0.000 0.457 150 Y N 1.617 121.548 120.300 -0.616 0.000 2.512 150 Y HA 0.355 4.900 4.550 -0.008 0.000 0.348 150 Y C -0.663 175.043 175.900 -0.322 0.000 0.990 150 Y CA -0.877 57.029 58.100 -0.323 0.000 1.033 150 Y CB 1.246 39.585 38.460 -0.201 0.000 1.259 150 Y HN 0.438 nan 8.280 nan 0.000 0.461 151 Y N 2.916 123.191 120.300 -0.043 0.000 2.457 151 Y HA 0.068 4.613 4.550 -0.009 0.000 0.341 151 Y C -1.272 174.621 175.900 -0.013 0.000 1.240 151 Y CA -0.923 57.147 58.100 -0.049 0.000 1.437 151 Y CB 0.299 38.739 38.460 -0.034 0.000 1.328 151 Y HN 0.473 nan 8.280 nan 0.000 0.588 152 P HA -0.219 nan 4.420 nan 0.000 0.216 152 P C 1.318 178.693 177.300 0.125 0.000 1.154 152 P CA 2.696 65.875 63.100 0.133 0.000 0.865 152 P CB -0.075 31.729 31.700 0.174 0.000 0.789 153 T N -5.424 109.201 114.554 0.119 0.000 3.051 153 T HA -0.037 4.307 4.350 -0.008 0.000 0.269 153 T C 0.763 175.483 174.700 0.033 0.000 1.127 153 T CA 0.797 62.932 62.100 0.059 0.000 1.107 153 T CB -1.312 67.574 68.868 0.030 0.000 0.898 153 T HN 0.003 nan 8.240 nan 0.000 0.517 154 T N 4.047 118.635 114.554 0.056 0.000 2.738 154 T HA 0.406 4.751 4.350 -0.008 0.000 0.294 154 T C 0.525 175.194 174.700 -0.051 0.000 0.914 154 T CA -0.438 61.674 62.100 0.019 0.000 1.052 154 T CB 0.484 69.402 68.868 0.083 0.000 0.897 154 T HN 0.618 nan 8.240 nan 0.000 0.522 155 S N 4.315 119.972 115.700 -0.072 0.000 2.579 155 S HA 0.172 4.637 4.470 -0.008 0.000 0.275 155 S C -1.591 172.920 174.600 -0.148 0.000 1.345 155 S CA -1.152 56.981 58.200 -0.112 0.000 1.031 155 S CB 0.785 63.927 63.200 -0.097 0.000 0.892 155 S HN 0.246 nan 8.310 nan 0.000 0.529 156 P HA -0.175 nan 4.420 nan 0.000 0.217 156 P C 1.417 178.626 177.300 -0.152 0.000 1.158 156 P CA 1.379 64.370 63.100 -0.181 0.000 0.887 156 P CB -0.113 31.488 31.700 -0.164 0.000 0.792 157 L N -1.406 119.758 121.223 -0.099 0.000 2.261 157 L HA -0.146 4.189 4.340 -0.008 0.000 0.216 157 L C 2.081 178.905 176.870 -0.076 0.000 1.114 157 L CA 1.270 56.074 54.840 -0.060 0.000 0.777 157 L CB -0.843 41.198 42.059 -0.031 0.000 0.910 157 L HN 0.004 nan 8.230 nan 0.000 0.440 158 S N -0.276 115.360 115.700 -0.108 0.000 2.515 158 S HA -0.013 4.452 4.470 -0.008 0.000 0.231 158 S C 1.582 176.086 174.600 -0.159 0.000 0.987 158 S CA 0.601 58.740 58.200 -0.101 0.000 0.936 158 S CB 0.008 63.158 63.200 -0.084 0.000 0.766 158 S HN 0.203 nan 8.310 nan 0.000 0.528 159 L N 0.977 122.048 121.223 -0.253 0.000 2.567 159 L HA 0.257 4.592 4.340 -0.008 0.000 0.225 159 L C 2.031 178.786 176.870 -0.192 0.000 1.119 159 L CA 0.584 55.222 54.840 -0.335 0.000 0.871 159 L CB -0.457 41.292 42.059 -0.517 0.000 1.036 159 L HN 0.225 nan 8.230 nan 0.000 0.459 160 E N 0.208 120.329 120.200 -0.132 0.000 2.070 160 E HA -0.287 4.058 4.350 -0.008 0.000 0.197 160 E C 2.387 178.913 176.600 -0.123 0.000 1.004 160 E CA 1.229 57.558 56.400 -0.117 0.000 0.805 160 E CB 0.026 29.725 29.700 -0.001 0.000 0.744 160 E HN 0.239 nan 8.360 nan 0.000 0.451 161 R N 0.730 121.194 120.500 -0.060 0.000 2.083 161 R HA -0.185 4.150 4.340 -0.008 0.000 0.237 161 R C 1.582 177.859 176.300 -0.039 0.000 1.137 161 R CA 2.140 58.220 56.100 -0.033 0.000 0.951 161 R CB -0.550 29.750 30.300 -0.000 0.000 0.851 161 R HN 0.313 nan 8.270 nan 0.000 0.434 162 D N 0.421 120.807 120.400 -0.023 0.000 2.144 162 D HA -0.121 4.514 4.640 -0.008 0.000 0.199 162 D C 2.077 178.349 176.300 -0.047 0.000 0.984 162 D CA 1.130 55.135 54.000 0.008 0.000 0.834 162 D CB -0.136 40.726 40.800 0.103 0.000 0.955 162 D HN 0.334 nan 8.370 nan 0.000 0.465 163 I N 1.056 121.549 120.570 -0.128 0.000 2.179 163 I HA -0.256 3.909 4.170 -0.008 0.000 0.242 163 I C 2.367 178.342 176.117 -0.238 0.000 1.088 163 I CA 1.118 62.294 61.300 -0.207 0.000 1.357 163 I CB -0.098 37.691 38.000 -0.351 0.000 1.051 163 I HN -0.079 nan 8.210 nan 0.000 0.409 164 K N 0.239 120.482 120.400 -0.262 0.000 2.063 164 K HA -0.209 4.106 4.320 -0.008 0.000 0.208 164 K C 2.223 178.783 176.600 -0.067 0.000 1.048 164 K CA 1.192 57.375 56.287 -0.172 0.000 0.928 164 K CB -0.145 32.300 32.500 -0.092 0.000 0.713 164 K HN 0.324 nan 8.250 nan 0.000 0.442 165 Q N 0.716 120.490 119.800 -0.044 0.000 2.050 165 Q HA -0.124 4.211 4.340 -0.008 0.000 0.202 165 Q C 2.263 178.261 176.000 -0.004 0.000 0.980 165 Q CA 1.325 57.122 55.803 -0.009 0.000 0.840 165 Q CB -0.242 28.499 28.738 0.005 0.000 0.898 165 Q HN 0.381 nan 8.270 nan 0.000 0.424 166 L N 0.192 121.408 121.223 -0.012 0.000 2.201 166 L HA -0.127 4.208 4.340 -0.008 0.000 0.212 166 L C 2.106 178.978 176.870 0.004 0.000 1.105 166 L CA 0.599 55.441 54.840 0.003 0.000 0.775 166 L CB -0.214 41.848 42.059 0.005 0.000 0.913 166 L HN 0.156 nan 8.230 nan 0.000 0.440 167 L N -0.908 120.306 121.223 -0.015 0.000 2.567 167 L HA 0.056 4.391 4.340 -0.008 0.000 0.225 167 L C 0.394 177.277 176.870 0.021 0.000 1.119 167 L CA 0.080 54.923 54.840 0.005 0.000 0.871 167 L CB -0.064 41.989 42.059 -0.009 0.000 1.036 167 L HN 0.238 nan 8.230 nan 0.000 0.459 168 E N 0.518 120.728 120.200 0.015 0.000 2.416 168 E HA -0.214 4.130 4.350 -0.008 0.000 0.249 168 E C -0.050 176.569 176.600 0.032 0.000 1.124 168 E CA 0.212 56.627 56.400 0.024 0.000 0.732 168 E CB -1.402 28.315 29.700 0.028 0.000 1.286 168 E HN 0.477 nan 8.360 nan 0.000 0.394 169 I N 0.000 120.590 120.570 0.033 0.000 2.984 169 I HA 0.000 4.165 4.170 -0.008 0.000 0.288 169 I CA 0.000 61.335 61.300 0.058 0.000 1.566 169 I CB 0.000 38.063 38.000 0.104 0.000 1.214 169 I HN 0.000 nan 8.210 nan 0.000 0.494