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 1eyh_1_A DATA FIRST_RESID 15 DATA SEQUENCE HNYSEAEIKV REATSNDPWG PSSSLMSEIA DLTYNVVAFS EIMSMIWKRL DATA SEQUENCE NDHGKNWRHV YKAMTLMEYL IKTGSERVSQ QCKENMYAVQ TLKDFQYVDR DATA SEQUENCE DGKDQGVNVR EKAKQLVALL RDEDRLREER AHALKTKEKL AQTA 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 15 H HA 0.000 nan 4.556 nan 0.000 0.296 15 H C 0.000 175.230 175.328 -0.164 0.000 0.993 15 H CA 0.000 55.993 56.048 -0.092 0.000 1.023 15 H CB 0.000 29.732 29.762 -0.051 0.000 1.292 16 N N 0.562 119.290 118.700 0.047 0.000 2.513 16 N HA 0.145 4.882 4.740 -0.004 0.000 0.274 16 N C -0.840 174.653 175.510 -0.029 0.000 1.189 16 N CA 0.032 53.046 53.050 -0.061 0.000 0.975 16 N CB 0.656 39.145 38.487 0.003 0.000 1.157 16 N HN 0.271 nan 8.380 nan 0.000 0.465 17 Y N 0.225 120.546 120.300 0.035 0.000 2.397 17 Y HA -0.025 4.524 4.550 -0.003 0.000 0.335 17 Y C 1.666 177.578 175.900 0.019 0.000 1.213 17 Y CA -0.518 57.593 58.100 0.017 0.000 1.391 17 Y CB 0.599 39.061 38.460 0.004 0.000 1.293 17 Y HN 0.449 nan 8.280 nan 0.000 0.557 18 S N 0.735 116.554 115.700 0.199 0.000 2.624 18 S HA 0.029 4.496 4.470 -0.004 0.000 0.263 18 S C 1.025 175.677 174.600 0.086 0.000 1.287 18 S CA -0.649 57.617 58.200 0.110 0.000 0.990 18 S CB 1.354 64.600 63.200 0.077 0.000 0.950 18 S HN 0.783 nan 8.310 nan 0.000 0.561 19 E N 1.346 121.581 120.200 0.057 0.000 2.118 19 E HA -0.108 4.240 4.350 -0.004 0.000 0.195 19 E C 2.063 178.671 176.600 0.013 0.000 0.992 19 E CA 1.866 58.288 56.400 0.036 0.000 0.804 19 E CB -0.965 28.753 29.700 0.031 0.000 0.741 19 E HN 0.787 nan 8.360 nan 0.000 0.458 20 A N 0.640 123.467 122.820 0.012 0.000 1.902 20 A HA -0.227 4.091 4.320 -0.004 0.000 0.217 20 A C 2.078 179.632 177.584 -0.049 0.000 1.181 20 A CA 1.825 53.855 52.037 -0.011 0.000 0.623 20 A CB -0.600 18.400 19.000 -0.000 0.000 0.818 20 A HN 0.378 nan 8.150 nan 0.000 0.443 21 E N -0.427 119.746 120.200 -0.046 0.000 2.106 21 E HA -0.127 4.221 4.350 -0.004 0.000 0.192 21 E C 1.851 178.325 176.600 -0.210 0.000 0.984 21 E CA 0.901 57.222 56.400 -0.132 0.000 0.806 21 E CB -0.190 29.461 29.700 -0.082 0.000 0.750 21 E HN 0.520 nan 8.360 nan 0.000 0.458 22 I N 1.604 122.106 120.570 -0.114 0.000 2.226 22 I HA -0.252 3.916 4.170 -0.004 0.000 0.245 22 I C 2.081 178.143 176.117 -0.092 0.000 1.100 22 I CA 1.484 62.723 61.300 -0.101 0.000 1.374 22 I CB -0.734 37.265 38.000 -0.003 0.000 1.057 22 I HN 0.084 nan 8.210 nan 0.000 0.413 23 K N 0.281 120.639 120.400 -0.069 0.000 2.057 23 K HA -0.111 4.207 4.320 -0.004 0.000 0.207 23 K C 2.132 178.679 176.600 -0.090 0.000 1.049 23 K CA 1.057 57.306 56.287 -0.063 0.000 0.931 23 K CB -0.151 32.320 32.500 -0.048 0.000 0.714 23 K HN 0.145 nan 8.250 nan 0.000 0.440 24 V N 1.395 121.237 119.914 -0.120 0.000 2.358 24 V HA -0.219 3.899 4.120 -0.004 0.000 0.246 24 V C 2.179 178.181 176.094 -0.153 0.000 1.047 24 V CA 1.603 63.817 62.300 -0.144 0.000 1.035 24 V CB -0.457 31.264 31.823 -0.171 0.000 0.658 24 V HN 0.271 nan 8.190 nan 0.000 0.452 25 R N -0.134 120.255 120.500 -0.186 0.000 2.092 25 R HA -0.139 4.199 4.340 -0.004 0.000 0.231 25 R C 2.288 178.532 176.300 -0.093 0.000 1.119 25 R CA 1.517 57.508 56.100 -0.182 0.000 0.970 25 R CB -0.244 29.893 30.300 -0.272 0.000 0.864 25 R HN 0.629 nan 8.270 nan 0.000 0.440 26 E N 0.540 120.701 120.200 -0.065 0.000 2.072 26 E HA -0.126 4.222 4.350 -0.004 0.000 0.191 26 E C 1.967 178.575 176.600 0.013 0.000 0.985 26 E CA 1.056 57.455 56.400 -0.001 0.000 0.801 26 E CB -0.076 29.630 29.700 0.009 0.000 0.750 26 E HN 0.333 nan 8.360 nan 0.000 0.452 27 A N 1.264 124.065 122.820 -0.031 0.000 2.121 27 A HA -0.101 4.217 4.320 -0.004 0.000 0.218 27 A C 2.073 179.626 177.584 -0.052 0.000 1.154 27 A CA 1.640 53.653 52.037 -0.039 0.000 0.679 27 A CB -0.398 18.549 19.000 -0.088 0.000 0.795 27 A HN 0.318 nan 8.150 nan 0.000 0.458 28 T N -1.951 112.565 114.554 -0.063 0.000 3.228 28 T HA 0.326 4.673 4.350 -0.004 0.000 0.278 28 T C 0.484 175.188 174.700 0.007 0.000 1.014 28 T CA 0.344 62.409 62.100 -0.059 0.000 0.904 28 T CB -0.734 68.081 68.868 -0.088 0.000 1.110 28 T HN 0.467 nan 8.240 nan 0.000 0.541 29 S N 1.623 117.297 115.700 -0.043 0.000 2.573 29 S HA 0.170 4.637 4.470 -0.004 0.000 0.277 29 S C 0.390 174.800 174.600 -0.318 0.000 1.346 29 S CA -0.571 57.584 58.200 -0.074 0.000 1.034 29 S CB 0.255 63.404 63.200 -0.085 0.000 0.879 29 S HN 0.303 nan 8.310 nan 0.000 0.528 30 N N 2.461 120.884 118.700 -0.461 0.000 2.971 30 N HA 0.166 4.903 4.740 -0.004 0.000 0.294 30 N C -1.240 173.890 175.510 -0.633 0.000 1.210 30 N CA -0.015 52.582 53.050 -0.754 0.000 1.157 30 N CB -0.864 37.089 38.487 -0.890 0.000 1.450 30 N HN 0.576 nan 8.380 nan 0.000 0.527 31 D N 0.440 120.359 120.400 -0.800 0.000 2.732 31 D HA 0.238 4.875 4.640 -0.004 0.000 0.229 31 D C -2.511 173.168 176.300 -1.036 0.000 1.152 31 D CA -1.228 52.099 54.000 -1.123 0.000 0.854 31 D CB 2.564 42.126 40.800 -2.063 0.000 1.590 31 D HN 0.215 nan 8.370 nan 0.000 0.468 32 P HA 0.114 nan 4.420 nan 0.000 0.232 32 P C -1.118 176.178 177.300 -0.007 0.000 1.738 32 P CA -0.099 62.829 63.100 -0.287 0.000 0.948 32 P CB -0.998 30.646 31.700 -0.093 0.000 1.943 33 W N -1.006 120.252 121.300 -0.071 0.000 3.479 33 W HA 0.644 5.301 4.660 -0.006 0.000 0.304 33 W C -0.710 175.786 176.519 -0.038 0.000 1.243 33 W CA -1.357 55.964 57.345 -0.039 0.000 1.202 33 W CB 0.149 29.587 29.460 -0.037 0.000 1.346 33 W HN 0.022 nan 8.180 nan 0.000 0.539 34 G N 2.284 111.230 108.800 0.244 0.000 2.562 34 G HA2 0.656 4.613 3.960 -0.004 0.000 0.275 34 G HA3 0.656 4.613 3.960 -0.004 0.000 0.275 34 G C -2.282 172.718 174.900 0.167 0.000 1.196 34 G CA -1.495 43.698 45.100 0.156 0.000 0.908 34 G HN 0.494 nan 8.290 nan 0.000 0.524 35 P HA 0.137 nan 4.420 nan 0.000 0.271 35 P C 0.274 177.563 177.300 -0.017 0.000 1.216 35 P CA -0.144 62.969 63.100 0.022 0.000 0.771 35 P CB 1.093 32.757 31.700 -0.061 0.000 0.864 36 S N 1.575 117.257 115.700 -0.031 0.000 2.576 36 S HA 0.103 4.570 4.470 -0.004 0.000 0.276 36 S C 1.375 175.898 174.600 -0.129 0.000 1.339 36 S CA -0.346 57.818 58.200 -0.060 0.000 1.039 36 S CB 0.444 63.607 63.200 -0.061 0.000 0.902 36 S HN 0.376 nan 8.310 nan 0.000 0.516 37 S N 2.184 117.821 115.700 -0.104 0.000 2.399 37 S HA -0.119 4.348 4.470 -0.004 0.000 0.231 37 S C 2.105 176.615 174.600 -0.149 0.000 1.022 37 S CA 1.351 59.464 58.200 -0.146 0.000 0.983 37 S CB -0.666 62.536 63.200 0.005 0.000 0.803 37 S HN 0.857 nan 8.310 nan 0.000 0.480 38 S N 1.094 116.744 115.700 -0.083 0.000 2.368 38 S HA -0.075 4.392 4.470 -0.004 0.000 0.225 38 S C 1.821 176.371 174.600 -0.084 0.000 1.030 38 S CA 1.044 59.209 58.200 -0.058 0.000 0.999 38 S CB -0.364 62.812 63.200 -0.041 0.000 0.844 38 S HN 0.377 nan 8.310 nan 0.000 0.459 39 L N 1.440 122.597 121.223 -0.111 0.000 2.072 39 L HA 0.180 4.517 4.340 -0.004 0.000 0.205 39 L C 2.278 179.048 176.870 -0.167 0.000 1.079 39 L CA 1.804 56.580 54.840 -0.108 0.000 0.752 39 L CB -0.697 41.308 42.059 -0.090 0.000 0.906 39 L HN 0.371 nan 8.230 nan 0.000 0.436 40 M N -1.576 117.833 119.600 -0.318 0.000 2.213 40 M HA -0.182 4.295 4.480 -0.004 0.000 0.263 40 M C 2.458 178.545 176.300 -0.355 0.000 1.062 40 M CA 1.700 56.685 55.300 -0.524 0.000 1.105 40 M CB -0.514 31.393 32.600 -1.156 0.000 1.385 40 M HN 0.416 nan 8.290 nan 0.000 0.417 41 S N 0.472 116.045 115.700 -0.211 0.000 2.368 41 S HA -0.153 4.314 4.470 -0.004 0.000 0.225 41 S C 1.659 176.311 174.600 0.086 0.000 1.030 41 S CA 1.367 59.633 58.200 0.111 0.000 0.999 41 S CB -0.115 63.153 63.200 0.114 0.000 0.844 41 S HN 0.479 nan 8.310 nan 0.000 0.459 42 E N 0.367 120.576 120.200 0.016 0.000 2.077 42 E HA -0.091 4.256 4.350 -0.004 0.000 0.193 42 E C 2.040 178.663 176.600 0.039 0.000 0.989 42 E CA 1.425 57.841 56.400 0.026 0.000 0.800 42 E CB -0.247 29.452 29.700 -0.001 0.000 0.746 42 E HN 0.579 nan 8.360 nan 0.000 0.452 43 I N 1.200 121.776 120.570 0.010 0.000 2.286 43 I HA -0.249 3.919 4.170 -0.004 0.000 0.248 43 I C 2.584 178.745 176.117 0.073 0.000 1.115 43 I CA 0.821 62.128 61.300 0.013 0.000 1.392 43 I CB -0.333 37.642 38.000 -0.040 0.000 1.065 43 I HN 0.066 nan 8.210 nan 0.000 0.418 44 A N 0.685 123.586 122.820 0.134 0.000 1.908 44 A HA -0.255 4.063 4.320 -0.004 0.000 0.218 44 A C 1.975 179.698 177.584 0.232 0.000 1.181 44 A CA 2.144 54.300 52.037 0.198 0.000 0.627 44 A CB -0.605 18.578 19.000 0.306 0.000 0.818 44 A HN 0.352 nan 8.150 nan 0.000 0.445 45 D N -0.016 120.512 120.400 0.213 0.000 2.144 45 D HA -0.098 4.539 4.640 -0.004 0.000 0.199 45 D C 1.818 178.272 176.300 0.256 0.000 0.984 45 D CA 0.969 55.115 54.000 0.243 0.000 0.834 45 D CB -0.318 40.559 40.800 0.128 0.000 0.955 45 D HN 0.465 nan 8.370 nan 0.000 0.465 46 L N 0.939 122.259 121.223 0.162 0.000 2.362 46 L HA -0.089 4.248 4.340 -0.004 0.000 0.219 46 L C 2.353 179.315 176.870 0.153 0.000 1.134 46 L CA 1.082 56.003 54.840 0.134 0.000 0.807 46 L CB -0.571 41.534 42.059 0.076 0.000 0.927 46 L HN 0.111 nan 8.230 nan 0.000 0.447 47 T N -4.446 110.194 114.554 0.144 0.000 3.051 47 T HA -0.178 4.170 4.350 -0.004 0.000 0.269 47 T C 1.351 176.069 174.700 0.030 0.000 1.127 47 T CA 0.806 62.991 62.100 0.140 0.000 1.107 47 T CB -0.405 68.510 68.868 0.079 0.000 0.898 47 T HN 0.303 nan 8.240 nan 0.000 0.517 48 Y N 1.180 121.541 120.300 0.102 0.000 2.511 48 Y HA 0.325 4.872 4.550 -0.005 0.000 0.279 48 Y C 1.303 177.226 175.900 0.039 0.000 1.157 48 Y CA -0.569 57.556 58.100 0.041 0.000 1.300 48 Y CB 0.095 38.570 38.460 0.025 0.000 1.052 48 Y HN 0.240 nan 8.280 nan 0.000 0.529 49 N N 0.784 119.597 118.700 0.189 0.000 2.419 49 N HA -0.008 4.730 4.740 -0.004 0.000 0.264 49 N C 1.166 176.756 175.510 0.133 0.000 1.031 49 N CA 0.154 53.286 53.050 0.137 0.000 0.951 49 N CB 1.749 40.308 38.487 0.120 0.000 1.101 49 N HN 0.139 nan 8.380 nan 0.000 0.488 50 V N 4.698 124.669 119.914 0.095 0.000 2.392 50 V HA -0.205 3.912 4.120 -0.004 0.000 0.249 50 V C 1.793 177.967 176.094 0.132 0.000 1.059 50 V CA 1.822 64.177 62.300 0.092 0.000 1.051 50 V CB -0.010 31.842 31.823 0.049 0.000 0.658 50 V HN 0.588 nan 8.190 nan 0.000 0.455 51 V N 0.123 120.099 119.914 0.104 0.000 2.346 51 V HA -0.056 4.062 4.120 -0.004 0.000 0.244 51 V C 2.766 178.918 176.094 0.097 0.000 1.037 51 V CA 1.745 64.100 62.300 0.091 0.000 1.029 51 V CB -1.038 30.823 31.823 0.064 0.000 0.663 51 V HN 0.608 nan 8.190 nan 0.000 0.454 52 A N -0.222 122.657 122.820 0.098 0.000 1.933 52 A HA -0.236 4.082 4.320 -0.004 0.000 0.218 52 A C 2.101 179.729 177.584 0.074 0.000 1.175 52 A CA 1.926 54.008 52.037 0.075 0.000 0.628 52 A CB -0.742 18.303 19.000 0.074 0.000 0.814 52 A HN 0.530 nan 8.150 nan 0.000 0.444 53 F N 2.296 122.245 119.950 -0.001 0.000 2.065 53 F HA -0.287 4.237 4.527 -0.004 0.000 0.298 53 F C 2.748 178.546 175.800 -0.005 0.000 1.112 53 F CA 2.402 60.391 58.000 -0.019 0.000 1.212 53 F CB -0.471 38.512 39.000 -0.028 0.000 0.975 53 F HN 0.324 nan 8.300 nan 0.000 0.476 54 S N -0.392 115.327 115.700 0.032 0.000 2.382 54 S HA -0.212 4.256 4.470 -0.004 0.000 0.228 54 S C 1.793 176.330 174.600 -0.105 0.000 1.027 54 S CA 1.336 59.503 58.200 -0.056 0.000 0.991 54 S CB -0.875 62.385 63.200 0.101 0.000 0.823 54 S HN 0.662 nan 8.310 nan 0.000 0.469 55 E N 1.250 121.415 120.200 -0.059 0.000 2.072 55 E HA -0.026 4.321 4.350 -0.004 0.000 0.191 55 E C 2.065 178.597 176.600 -0.114 0.000 0.985 55 E CA 1.342 57.711 56.400 -0.052 0.000 0.801 55 E CB -0.409 29.283 29.700 -0.014 0.000 0.750 55 E HN 0.554 nan 8.360 nan 0.000 0.452 56 I N 0.775 121.245 120.570 -0.168 0.000 2.142 56 I HA -0.298 3.870 4.170 -0.004 0.000 0.240 56 I C 2.467 178.404 176.117 -0.301 0.000 1.078 56 I CA 0.890 62.060 61.300 -0.217 0.000 1.343 56 I CB -0.206 37.667 38.000 -0.211 0.000 1.046 56 I HN 0.169 nan 8.210 nan 0.000 0.405 57 M N 0.022 119.366 119.600 -0.426 0.000 2.080 57 M HA -0.184 4.294 4.480 -0.004 0.000 0.260 57 M C 2.583 178.764 176.300 -0.199 0.000 1.068 57 M CA 1.711 56.752 55.300 -0.432 0.000 1.109 57 M CB -1.453 30.865 32.600 -0.470 0.000 1.342 57 M HN 0.143 nan 8.290 nan 0.000 0.405 58 S N 0.537 116.209 115.700 -0.046 0.000 2.370 58 S HA -0.171 4.297 4.470 -0.004 0.000 0.226 58 S C 1.851 176.462 174.600 0.019 0.000 1.033 58 S CA 1.541 59.790 58.200 0.083 0.000 1.011 58 S CB -0.318 62.906 63.200 0.041 0.000 0.852 58 S HN 0.387 nan 8.310 nan 0.000 0.457 59 M N 1.320 120.870 119.600 -0.083 0.000 2.229 59 M HA 0.110 4.588 4.480 -0.004 0.000 0.264 59 M C 1.604 177.806 176.300 -0.162 0.000 1.063 59 M CA 1.297 56.526 55.300 -0.119 0.000 1.114 59 M CB -0.502 31.998 32.600 -0.167 0.000 1.387 59 M HN 0.261 nan 8.290 nan 0.000 0.420 60 I N -1.678 118.741 120.570 -0.252 0.000 2.202 60 I HA -0.281 3.886 4.170 -0.004 0.000 0.242 60 I C 1.806 177.756 176.117 -0.278 0.000 1.091 60 I CA 1.365 62.459 61.300 -0.343 0.000 1.368 60 I CB -0.533 37.146 38.000 -0.535 0.000 1.058 60 I HN 0.385 nan 8.210 nan 0.000 0.410 61 W N 1.368 122.609 121.300 -0.098 0.000 2.363 61 W HA -0.201 4.456 4.660 -0.005 0.000 0.296 61 W C 2.680 179.156 176.519 -0.071 0.000 1.212 61 W CA 0.779 58.080 57.345 -0.073 0.000 1.260 61 W CB -0.155 29.271 29.460 -0.057 0.000 1.131 61 W HN 0.050 nan 8.180 nan 0.000 0.530 62 K N 0.601 121.072 120.400 0.119 0.000 2.025 62 K HA -0.153 4.165 4.320 -0.004 0.000 0.207 62 K C 2.179 178.754 176.600 -0.042 0.000 1.049 62 K CA 1.019 57.328 56.287 0.035 0.000 0.933 62 K CB -0.160 32.339 32.500 -0.002 0.000 0.714 62 K HN -0.091 nan 8.250 nan 0.000 0.438 63 R N 0.767 121.202 120.500 -0.107 0.000 2.152 63 R HA -0.048 4.289 4.340 -0.004 0.000 0.232 63 R C 2.203 178.438 176.300 -0.108 0.000 1.117 63 R CA 0.809 56.803 56.100 -0.176 0.000 0.981 63 R CB -0.406 29.768 30.300 -0.209 0.000 0.870 63 R HN 0.333 nan 8.270 nan 0.000 0.451 64 L N 0.669 121.859 121.223 -0.055 0.000 2.376 64 L HA -0.061 4.276 4.340 -0.004 0.000 0.219 64 L C 0.939 177.804 176.870 -0.008 0.000 1.133 64 L CA 0.302 55.127 54.840 -0.024 0.000 0.816 64 L CB -0.298 41.788 42.059 0.045 0.000 0.933 64 L HN -0.007 nan 8.230 nan 0.000 0.449 65 N N 1.040 119.740 118.700 0.002 0.000 2.968 65 N HA 0.063 4.801 4.740 -0.004 0.000 0.271 65 N C -1.072 174.388 175.510 -0.082 0.000 1.174 65 N CA 0.346 53.389 53.050 -0.011 0.000 1.096 65 N CB -0.219 38.296 38.487 0.047 0.000 1.403 65 N HN 0.119 nan 8.380 nan 0.000 0.522 66 D N 0.004 120.281 120.400 -0.205 0.000 2.643 66 D HA 0.387 5.025 4.640 -0.004 0.000 0.283 66 D C -1.058 174.976 176.300 -0.443 0.000 1.242 66 D CA -0.247 53.631 54.000 -0.204 0.000 0.863 66 D CB 1.365 42.175 40.800 0.016 0.000 1.382 66 D HN 0.368 nan 8.370 nan 0.000 0.444 67 H N -0.986 118.228 119.070 0.241 0.000 2.977 67 H HA 0.454 5.007 4.556 -0.005 0.000 0.350 67 H C 0.938 176.321 175.328 0.093 0.000 1.238 67 H CA -0.099 56.072 56.048 0.204 0.000 1.124 67 H CB 1.376 31.168 29.762 0.050 0.000 1.866 67 H HN 0.671 nan 8.280 nan 0.000 0.550 68 G N 1.436 110.259 108.800 0.039 0.000 2.698 68 G HA2 -0.474 3.484 3.960 -0.004 0.000 0.346 68 G HA3 -0.474 3.484 3.960 -0.004 0.000 0.346 68 G C 1.237 175.620 174.900 -0.861 0.000 1.287 68 G CA 1.724 46.657 45.100 -0.279 0.000 0.990 68 G HN 0.826 nan 8.290 nan 0.000 0.545 69 K N 0.568 120.450 120.400 -0.864 0.000 2.442 69 K HA -0.041 4.276 4.320 -0.004 0.000 0.199 69 K C 1.279 177.757 176.600 -0.204 0.000 1.044 69 K CA 1.823 57.763 56.287 -0.578 0.000 0.941 69 K CB -0.149 32.266 32.500 -0.142 0.000 0.759 69 K HN 0.330 nan 8.250 nan 0.000 0.472 70 N N 1.298 119.927 118.700 -0.119 0.000 2.295 70 N HA -0.010 4.728 4.740 -0.004 0.000 0.221 70 N C 0.815 176.265 175.510 -0.100 0.000 1.129 70 N CA 0.170 53.144 53.050 -0.126 0.000 0.836 70 N CB -0.127 38.382 38.487 0.036 0.000 1.040 70 N HN 0.507 nan 8.380 nan 0.000 0.494 71 W N 1.186 122.431 121.300 -0.092 0.000 2.341 71 W HA -0.108 4.550 4.660 -0.003 0.000 0.283 71 W C 1.023 177.469 176.519 -0.121 0.000 1.215 71 W CA 0.213 57.520 57.345 -0.063 0.000 1.211 71 W CB -0.821 28.681 29.460 0.069 0.000 1.131 71 W HN 0.060 nan 8.180 nan 0.000 0.552 72 R N -0.287 119.575 120.500 -1.064 0.000 2.096 72 R HA -0.163 4.175 4.340 -0.004 0.000 0.235 72 R C 2.219 178.273 176.300 -0.410 0.000 1.127 72 R CA 1.718 57.233 56.100 -0.975 0.000 0.968 72 R CB -0.759 28.876 30.300 -1.108 0.000 0.861 72 R HN 0.203 nan 8.270 nan 0.000 0.440 73 H N 0.126 119.002 119.070 -0.324 0.000 2.319 73 H HA -0.100 4.453 4.556 -0.005 0.000 0.299 73 H C 2.231 177.453 175.328 -0.177 0.000 1.092 73 H CA 1.645 57.561 56.048 -0.220 0.000 1.302 73 H CB -0.303 29.357 29.762 -0.170 0.000 1.373 73 H HN -0.008 nan 8.280 nan 0.000 0.497 74 V N 0.402 120.301 119.914 -0.025 0.000 2.307 74 V HA -0.262 3.855 4.120 -0.004 0.000 0.245 74 V C 2.267 178.314 176.094 -0.079 0.000 1.045 74 V CA 1.842 64.084 62.300 -0.098 0.000 1.024 74 V CB -0.899 30.782 31.823 -0.238 0.000 0.651 74 V HN 0.322 nan 8.190 nan 0.000 0.449 75 Y N 1.229 121.442 120.300 -0.145 0.000 2.181 75 Y HA -0.217 4.331 4.550 -0.005 0.000 0.288 75 Y C 2.510 178.357 175.900 -0.089 0.000 1.146 75 Y CA 1.848 59.907 58.100 -0.069 0.000 1.164 75 Y CB -0.153 38.352 38.460 0.076 0.000 0.982 75 Y HN 0.159 nan 8.280 nan 0.000 0.515 76 K N -0.451 119.918 120.400 -0.051 0.000 2.155 76 K HA -0.063 4.255 4.320 -0.004 0.000 0.203 76 K C 2.299 178.804 176.600 -0.159 0.000 1.052 76 K CA 0.882 57.099 56.287 -0.117 0.000 0.948 76 K CB -0.277 32.167 32.500 -0.093 0.000 0.728 76 K HN 0.355 nan 8.250 nan 0.000 0.448 77 A N 1.272 124.003 122.820 -0.149 0.000 1.930 77 A HA -0.148 4.170 4.320 -0.004 0.000 0.217 77 A C 2.097 179.555 177.584 -0.210 0.000 1.175 77 A CA 1.398 53.328 52.037 -0.177 0.000 0.627 77 A CB -0.429 18.471 19.000 -0.167 0.000 0.815 77 A HN 0.172 nan 8.150 nan 0.000 0.443 78 M N -0.950 118.519 119.600 -0.219 0.000 2.175 78 M HA -0.098 4.380 4.480 -0.004 0.000 0.264 78 M C 2.169 178.332 176.300 -0.228 0.000 1.063 78 M CA 1.803 56.969 55.300 -0.224 0.000 1.119 78 M CB -0.667 31.797 32.600 -0.227 0.000 1.377 78 M HN 0.360 nan 8.290 nan 0.000 0.415 79 T N 1.316 115.700 114.554 -0.283 0.000 2.746 79 T HA -0.126 4.221 4.350 -0.004 0.000 0.267 79 T C 1.721 176.355 174.700 -0.110 0.000 1.039 79 T CA 1.248 63.216 62.100 -0.219 0.000 1.142 79 T CB -0.295 68.428 68.868 -0.243 0.000 0.866 79 T HN 0.248 nan 8.240 nan 0.000 0.444 80 L N 1.018 122.161 121.223 -0.132 0.000 2.056 80 L HA 0.114 4.451 4.340 -0.004 0.000 0.207 80 L C 2.356 179.182 176.870 -0.072 0.000 1.078 80 L CA 1.717 56.496 54.840 -0.101 0.000 0.749 80 L CB -0.688 41.284 42.059 -0.145 0.000 0.901 80 L HN 0.254 nan 8.230 nan 0.000 0.433 81 M N -0.811 118.701 119.600 -0.147 0.000 2.108 81 M HA -0.255 4.223 4.480 -0.004 0.000 0.261 81 M C 2.237 178.487 176.300 -0.084 0.000 1.066 81 M CA 2.250 57.449 55.300 -0.168 0.000 1.107 81 M CB -0.329 32.116 32.600 -0.259 0.000 1.356 81 M HN 0.516 nan 8.290 nan 0.000 0.406 82 E N -0.699 119.462 120.200 -0.065 0.000 2.058 82 E HA -0.288 4.059 4.350 -0.004 0.000 0.194 82 E C 1.893 178.498 176.600 0.008 0.000 0.997 82 E CA 1.755 58.135 56.400 -0.034 0.000 0.801 82 E CB -0.486 29.189 29.700 -0.042 0.000 0.746 82 E HN 0.714 nan 8.360 nan 0.000 0.450 83 Y N 1.060 121.316 120.300 -0.074 0.000 2.181 83 Y HA -0.186 4.362 4.550 -0.004 0.000 0.288 83 Y C 2.065 177.943 175.900 -0.037 0.000 1.146 83 Y CA 1.700 59.771 58.100 -0.047 0.000 1.164 83 Y CB -0.036 38.395 38.460 -0.048 0.000 0.982 83 Y HN 0.043 nan 8.280 nan 0.000 0.515 84 L N -0.638 120.672 121.223 0.146 0.000 2.156 84 L HA -0.192 4.146 4.340 -0.004 0.000 0.208 84 L C 2.299 179.163 176.870 -0.010 0.000 1.095 84 L CA 1.062 55.944 54.840 0.070 0.000 0.770 84 L CB -0.498 41.575 42.059 0.024 0.000 0.914 84 L HN 0.286 nan 8.230 nan 0.000 0.439 85 I N 0.044 120.598 120.570 -0.027 0.000 2.226 85 I HA -0.293 3.874 4.170 -0.004 0.000 0.245 85 I C 2.433 178.524 176.117 -0.044 0.000 1.100 85 I CA 1.524 62.808 61.300 -0.026 0.000 1.374 85 I CB -0.124 37.862 38.000 -0.024 0.000 1.057 85 I HN 0.201 nan 8.210 nan 0.000 0.413 86 K N -0.435 119.914 120.400 -0.085 0.000 2.228 86 K HA -0.040 4.277 4.320 -0.004 0.000 0.202 86 K C 1.635 178.150 176.600 -0.141 0.000 1.051 86 K CA 1.733 57.953 56.287 -0.113 0.000 0.960 86 K CB 0.045 32.454 32.500 -0.152 0.000 0.743 86 K HN 0.441 nan 8.250 nan 0.000 0.458 87 T N -3.513 110.926 114.554 -0.191 0.000 3.016 87 T HA 0.204 4.552 4.350 -0.004 0.000 0.271 87 T C 0.821 175.528 174.700 0.012 0.000 0.968 87 T CA -0.268 61.745 62.100 -0.145 0.000 0.891 87 T CB 0.722 69.383 68.868 -0.346 0.000 1.149 87 T HN 0.080 nan 8.240 nan 0.000 0.524 88 G N 1.332 110.141 108.800 0.014 0.000 2.531 88 G HA2 0.482 4.440 3.960 -0.004 0.000 0.281 88 G HA3 0.482 4.440 3.960 -0.004 0.000 0.281 88 G C -0.211 174.616 174.900 -0.122 0.000 1.382 88 G CA -0.345 44.770 45.100 0.024 0.000 1.045 88 G HN 0.386 nan 8.290 nan 0.000 0.533 89 S N -1.183 114.199 115.700 -0.530 0.000 2.563 89 S HA -0.014 4.454 4.470 -0.004 0.000 0.284 89 S C 1.319 175.781 174.600 -0.231 0.000 1.331 89 S CA 0.267 58.040 58.200 -0.712 0.000 1.047 89 S CB 0.372 63.032 63.200 -0.899 0.000 0.859 89 S HN 0.549 nan 8.310 nan 0.000 0.514 90 E N 2.777 122.894 120.200 -0.138 0.000 2.401 90 E HA -0.118 4.230 4.350 -0.004 0.000 0.199 90 E C 1.954 178.514 176.600 -0.065 0.000 1.023 90 E CA 0.575 56.939 56.400 -0.059 0.000 0.859 90 E CB -0.010 29.675 29.700 -0.025 0.000 0.780 90 E HN 0.602 nan 8.360 nan 0.000 0.523 91 R N 0.364 120.770 120.500 -0.156 0.000 2.189 91 R HA -0.082 4.256 4.340 -0.004 0.000 0.223 91 R C 2.277 178.644 176.300 0.112 0.000 1.092 91 R CA 0.653 56.646 56.100 -0.178 0.000 0.989 91 R CB -0.151 29.753 30.300 -0.661 0.000 0.876 91 R HN 0.049 nan 8.270 nan 0.000 0.457 92 V N 0.953 120.982 119.914 0.192 0.000 2.261 92 V HA -0.278 3.840 4.120 -0.004 0.000 0.246 92 V C 2.506 178.687 176.094 0.144 0.000 1.047 92 V CA 2.266 64.716 62.300 0.249 0.000 1.015 92 V CB -0.608 31.284 31.823 0.115 0.000 0.642 92 V HN 0.454 nan 8.190 nan 0.000 0.446 93 S N -0.149 115.598 115.700 0.078 0.000 2.382 93 S HA -0.312 4.155 4.470 -0.004 0.000 0.228 93 S C 1.904 176.557 174.600 0.089 0.000 1.027 93 S CA 1.741 59.981 58.200 0.066 0.000 0.991 93 S CB -0.566 62.655 63.200 0.034 0.000 0.823 93 S HN 0.693 nan 8.310 nan 0.000 0.469 94 Q N 0.901 120.751 119.800 0.083 0.000 2.050 94 Q HA -0.191 4.147 4.340 -0.004 0.000 0.202 94 Q C 2.519 178.596 176.000 0.128 0.000 0.980 94 Q CA 1.789 57.641 55.803 0.080 0.000 0.840 94 Q CB -0.297 28.468 28.738 0.045 0.000 0.898 94 Q HN 0.776 nan 8.270 nan 0.000 0.424 95 Q N -0.136 119.785 119.800 0.202 0.000 2.167 95 Q HA -0.149 4.188 4.340 -0.004 0.000 0.202 95 Q C 2.004 178.183 176.000 0.298 0.000 0.970 95 Q CA 1.173 57.132 55.803 0.260 0.000 0.855 95 Q CB 0.023 28.991 28.738 0.384 0.000 0.911 95 Q HN 0.416 nan 8.270 nan 0.000 0.438 96 C N 0.707 120.187 119.300 0.301 0.000 2.440 96 C HA -0.057 4.400 4.460 -0.004 0.000 0.278 96 C C 2.369 177.491 174.990 0.221 0.000 1.295 96 C CA 0.778 60.010 59.018 0.356 0.000 1.738 96 C CB -0.573 27.299 27.740 0.220 0.000 1.987 96 C HN 0.503 nan 8.230 nan 0.000 0.492 97 K N 0.743 121.230 120.400 0.144 0.000 2.097 97 K HA -0.136 4.182 4.320 -0.004 0.000 0.205 97 K C 1.809 178.456 176.600 0.079 0.000 1.050 97 K CA 1.253 57.597 56.287 0.096 0.000 0.938 97 K CB -0.204 32.338 32.500 0.071 0.000 0.718 97 K HN 0.595 nan 8.250 nan 0.000 0.442 98 E N 0.516 120.763 120.200 0.079 0.000 2.268 98 E HA -0.131 4.216 4.350 -0.004 0.000 0.195 98 E C 0.819 177.420 176.600 0.002 0.000 0.995 98 E CA 0.639 57.064 56.400 0.042 0.000 0.836 98 E CB 0.033 29.760 29.700 0.045 0.000 0.763 98 E HN 0.130 nan 8.360 nan 0.000 0.491 99 N N 0.131 118.827 118.700 -0.007 0.000 2.467 99 N HA 0.051 4.789 4.740 -0.004 0.000 0.278 99 N C 0.758 176.247 175.510 -0.034 0.000 1.306 99 N CA -0.092 52.873 53.050 -0.141 0.000 0.905 99 N CB 0.237 38.415 38.487 -0.514 0.000 1.236 99 N HN -0.038 nan 8.380 nan 0.000 0.509 100 M N -0.139 119.495 119.600 0.055 0.000 2.108 100 M HA -0.187 4.291 4.480 -0.004 0.000 0.257 100 M C 1.455 177.804 176.300 0.082 0.000 1.071 100 M CA 1.665 57.017 55.300 0.086 0.000 1.093 100 M CB -0.724 31.925 32.600 0.081 0.000 1.345 100 M HN 0.416 nan 8.290 nan 0.000 0.403 101 Y N 0.391 120.680 120.300 -0.018 0.000 2.151 101 Y HA -0.205 4.343 4.550 -0.005 0.000 0.284 101 Y C 2.142 178.042 175.900 0.001 0.000 1.166 101 Y CA 2.272 60.365 58.100 -0.012 0.000 1.163 101 Y CB -0.768 37.672 38.460 -0.033 0.000 0.974 101 Y HN 0.328 nan 8.280 nan 0.000 0.511 102 A N -1.253 121.554 122.820 -0.021 0.000 2.121 102 A HA -0.058 4.260 4.320 -0.004 0.000 0.218 102 A C 2.155 179.774 177.584 0.058 0.000 1.154 102 A CA 1.657 53.669 52.037 -0.040 0.000 0.679 102 A CB -0.913 17.994 19.000 -0.156 0.000 0.795 102 A HN 0.351 nan 8.150 nan 0.000 0.458 103 V N -0.845 119.116 119.914 0.078 0.000 2.575 103 V HA -0.133 3.985 4.120 -0.004 0.000 0.242 103 V C 2.473 178.564 176.094 -0.004 0.000 1.045 103 V CA 1.245 63.606 62.300 0.102 0.000 1.065 103 V CB -0.621 31.284 31.823 0.137 0.000 0.717 103 V HN 0.486 nan 8.190 nan 0.000 0.467 104 Q N 0.886 120.644 119.800 -0.071 0.000 2.135 104 Q HA -0.204 4.134 4.340 -0.004 0.000 0.204 104 Q C 2.498 178.407 176.000 -0.151 0.000 0.981 104 Q CA 2.327 58.067 55.803 -0.105 0.000 0.856 104 Q CB -0.786 27.878 28.738 -0.124 0.000 0.902 104 Q HN 0.846 nan 8.270 nan 0.000 0.425 105 T N -0.672 113.714 114.554 -0.280 0.000 2.803 105 T HA -0.111 4.236 4.350 -0.004 0.000 0.269 105 T C 1.965 176.651 174.700 -0.023 0.000 1.052 105 T CA 0.852 62.824 62.100 -0.212 0.000 1.136 105 T CB -0.456 68.255 68.868 -0.261 0.000 0.864 105 T HN 0.178 nan 8.240 nan 0.000 0.467 106 L N 0.302 121.531 121.223 0.010 0.000 2.450 106 L HA 0.035 4.372 4.340 -0.004 0.000 0.224 106 L C 2.699 179.630 176.870 0.102 0.000 1.149 106 L CA 1.016 55.906 54.840 0.083 0.000 0.816 106 L CB -0.508 41.572 42.059 0.036 0.000 0.932 106 L HN 0.288 nan 8.230 nan 0.000 0.449 107 K N -0.197 120.236 120.400 0.055 0.000 2.442 107 K HA -0.099 4.218 4.320 -0.004 0.000 0.198 107 K C 0.592 177.242 176.600 0.084 0.000 1.042 107 K CA 0.746 57.069 56.287 0.060 0.000 0.958 107 K CB 0.042 32.559 32.500 0.029 0.000 0.766 107 K HN 0.365 nan 8.250 nan 0.000 0.474 108 D N -0.197 120.263 120.400 0.100 0.000 2.431 108 D HA 0.004 4.641 4.640 -0.004 0.000 0.213 108 D C -0.137 176.249 176.300 0.143 0.000 1.130 108 D CA -0.218 53.840 54.000 0.096 0.000 0.834 108 D CB 0.121 40.957 40.800 0.059 0.000 0.985 108 D HN 0.034 nan 8.370 nan 0.000 0.504 109 F N 2.549 122.528 119.950 0.048 0.000 2.578 109 F HA 0.020 4.544 4.527 -0.005 0.000 0.376 109 F C 0.295 176.139 175.800 0.072 0.000 1.085 109 F CA 0.469 58.514 58.000 0.075 0.000 1.260 109 F CB 0.489 39.539 39.000 0.084 0.000 1.095 109 F HN -0.265 nan 8.300 nan 0.000 0.573 110 Q N 5.357 124.897 119.800 -0.433 0.000 2.375 110 Q HA 0.364 4.702 4.340 -0.004 0.000 0.271 110 Q C -1.974 173.848 176.000 -0.296 0.000 1.074 110 Q CA -1.033 54.633 55.803 -0.228 0.000 0.808 110 Q CB 2.926 31.587 28.738 -0.129 0.000 1.327 110 Q HN 0.703 nan 8.270 nan 0.000 0.441 111 Y N 1.080 121.262 120.300 -0.196 0.000 2.252 111 Y HA 0.300 4.848 4.550 -0.004 0.000 0.318 111 Y C -2.099 173.721 175.900 -0.133 0.000 1.220 111 Y CA -0.598 57.416 58.100 -0.142 0.000 1.207 111 Y CB 0.861 39.312 38.460 -0.016 0.000 1.244 111 Y HN 0.390 nan 8.280 nan 0.000 0.404 112 V N 6.586 126.098 119.914 -0.670 0.000 2.409 112 V HA 0.303 4.420 4.120 -0.004 0.000 0.291 112 V C -0.309 175.263 176.094 -0.869 0.000 1.020 112 V CA -0.697 61.233 62.300 -0.617 0.000 0.848 112 V CB 1.392 33.030 31.823 -0.308 0.000 0.990 112 V HN 0.801 nan 8.190 nan 0.000 0.430 113 D N 5.098 124.995 120.400 -0.837 0.000 2.393 113 D HA 0.109 4.746 4.640 -0.004 0.000 0.246 113 D C 1.129 177.299 176.300 -0.216 0.000 1.275 113 D CA -0.566 53.125 54.000 -0.515 0.000 0.979 113 D CB 0.717 41.395 40.800 -0.202 0.000 1.101 113 D HN 0.156 nan 8.370 nan 0.000 0.505 114 R N -0.234 120.223 120.500 -0.072 0.000 2.193 114 R HA -0.069 4.268 4.340 -0.004 0.000 0.229 114 R C 0.445 176.717 176.300 -0.047 0.000 1.110 114 R CA 0.813 56.891 56.100 -0.036 0.000 0.988 114 R CB -0.546 29.760 30.300 0.010 0.000 0.871 114 R HN 0.574 nan 8.270 nan 0.000 0.458 115 D N -0.471 119.896 120.400 -0.055 0.000 2.328 115 D HA 0.085 4.722 4.640 -0.004 0.000 0.226 115 D C 0.995 177.251 176.300 -0.072 0.000 1.066 115 D CA 0.705 54.675 54.000 -0.049 0.000 0.861 115 D CB 0.351 41.131 40.800 -0.033 0.000 0.912 115 D HN 0.363 nan 8.370 nan 0.000 0.521 116 G N 1.477 110.214 108.800 -0.105 0.000 2.162 116 G HA2 -0.316 3.641 3.960 -0.004 0.000 0.260 116 G HA3 -0.316 3.641 3.960 -0.004 0.000 0.260 116 G C 0.251 175.069 174.900 -0.136 0.000 0.976 116 G CA -0.027 45.004 45.100 -0.116 0.000 0.655 116 G HN 0.303 nan 8.290 nan 0.000 0.533 117 K N 0.810 121.116 120.400 -0.157 0.000 2.234 117 K HA 0.339 4.657 4.320 -0.004 0.000 0.282 117 K C -0.640 175.814 176.600 -0.243 0.000 1.039 117 K CA -0.654 55.535 56.287 -0.163 0.000 0.928 117 K CB 1.078 33.501 32.500 -0.128 0.000 1.039 117 K HN 0.111 nan 8.250 nan 0.000 0.470 118 D N 3.230 123.503 120.400 -0.212 0.000 2.352 118 D HA 0.003 4.641 4.640 -0.004 0.000 0.245 118 D C 0.330 176.452 176.300 -0.296 0.000 1.224 118 D CA 0.169 54.026 54.000 -0.238 0.000 0.879 118 D CB 0.947 41.653 40.800 -0.157 0.000 1.057 118 D HN 0.366 nan 8.370 nan 0.000 0.491 119 Q N 2.365 121.911 119.800 -0.422 0.000 2.373 119 Q HA 0.104 4.441 4.340 -0.004 0.000 0.210 119 Q C 1.908 177.556 176.000 -0.588 0.000 0.913 119 Q CA 0.471 55.840 55.803 -0.724 0.000 0.911 119 Q CB 0.072 28.086 28.738 -1.207 0.000 1.040 119 Q HN 0.622 nan 8.270 nan 0.000 0.521 120 G N 0.901 109.591 108.800 -0.183 0.000 2.448 120 G HA2 -0.198 3.759 3.960 -0.004 0.000 0.219 120 G HA3 -0.198 3.759 3.960 -0.004 0.000 0.219 120 G C 1.494 176.454 174.900 0.101 0.000 1.127 120 G CA 0.838 46.047 45.100 0.183 0.000 0.766 120 G HN 0.293 nan 8.290 nan 0.000 0.552 121 V N 1.277 121.176 119.914 -0.024 0.000 2.568 121 V HA -0.197 3.920 4.120 -0.004 0.000 0.253 121 V C 2.387 178.483 176.094 0.003 0.000 1.072 121 V CA 2.245 64.541 62.300 -0.006 0.000 1.084 121 V CB -0.404 31.392 31.823 -0.044 0.000 0.676 121 V HN 0.374 nan 8.190 nan 0.000 0.469 122 N N -0.085 118.575 118.700 -0.067 0.000 2.142 122 N HA -0.103 4.634 4.740 -0.004 0.000 0.186 122 N C 1.742 177.368 175.510 0.194 0.000 1.023 122 N CA 1.699 54.742 53.050 -0.012 0.000 0.852 122 N CB -0.297 38.023 38.487 -0.278 0.000 0.998 122 N HN 0.453 nan 8.380 nan 0.000 0.424 123 V N 2.065 122.070 119.914 0.151 0.000 2.358 123 V HA -0.159 3.958 4.120 -0.004 0.000 0.246 123 V C 2.399 178.560 176.094 0.111 0.000 1.047 123 V CA 1.375 63.764 62.300 0.148 0.000 1.035 123 V CB -0.370 31.336 31.823 -0.194 0.000 0.658 123 V HN 0.257 nan 8.190 nan 0.000 0.452 124 R N -0.258 120.319 120.500 0.129 0.000 2.083 124 R HA -0.157 4.181 4.340 -0.004 0.000 0.237 124 R C 2.346 178.692 176.300 0.078 0.000 1.137 124 R CA 1.444 57.609 56.100 0.108 0.000 0.951 124 R CB -0.378 29.985 30.300 0.106 0.000 0.851 124 R HN 0.485 nan 8.270 nan 0.000 0.434 125 E N 0.940 121.189 120.200 0.082 0.000 2.051 125 E HA -0.200 4.147 4.350 -0.004 0.000 0.192 125 E C 1.866 178.506 176.600 0.066 0.000 0.991 125 E CA 1.175 57.616 56.400 0.069 0.000 0.799 125 E CB -0.102 29.643 29.700 0.074 0.000 0.748 125 E HN 0.250 nan 8.360 nan 0.000 0.449 126 K N 0.497 120.952 120.400 0.092 0.000 2.097 126 K HA -0.068 4.249 4.320 -0.004 0.000 0.206 126 K C 2.028 178.629 176.600 0.001 0.000 1.049 126 K CA 1.130 57.437 56.287 0.033 0.000 0.933 126 K CB -0.045 32.442 32.500 -0.021 0.000 0.717 126 K HN 0.058 nan 8.250 nan 0.000 0.442 127 A N 1.543 124.374 122.820 0.017 0.000 1.898 127 A HA -0.194 4.124 4.320 -0.004 0.000 0.216 127 A C 2.041 179.633 177.584 0.014 0.000 1.181 127 A CA 1.735 53.778 52.037 0.009 0.000 0.620 127 A CB -0.497 18.517 19.000 0.024 0.000 0.819 127 A HN 0.380 nan 8.150 nan 0.000 0.442 128 K N -0.796 119.618 120.400 0.023 0.000 2.026 128 K HA -0.202 4.116 4.320 -0.004 0.000 0.208 128 K C 2.012 178.621 176.600 0.014 0.000 1.048 128 K CA 1.626 57.925 56.287 0.020 0.000 0.929 128 K CB -0.152 32.363 32.500 0.025 0.000 0.713 128 K HN 0.400 nan 8.250 nan 0.000 0.439 129 Q N 0.465 120.272 119.800 0.012 0.000 2.297 129 Q HA -0.109 4.229 4.340 -0.004 0.000 0.204 129 Q C 2.010 178.009 176.000 -0.002 0.000 0.962 129 Q CA 0.620 56.426 55.803 0.005 0.000 0.879 129 Q CB -0.160 28.582 28.738 0.006 0.000 0.947 129 Q HN 0.277 nan 8.270 nan 0.000 0.462 130 L N -0.082 121.138 121.223 -0.006 0.000 2.109 130 L HA -0.054 4.284 4.340 -0.004 0.000 0.207 130 L C 2.070 178.943 176.870 0.006 0.000 1.086 130 L CA 1.108 55.942 54.840 -0.010 0.000 0.760 130 L CB -0.472 41.573 42.059 -0.023 0.000 0.910 130 L HN -0.094 nan 8.230 nan 0.000 0.437 131 V N 0.014 119.935 119.914 0.012 0.000 2.427 131 V HA -0.244 3.874 4.120 -0.004 0.000 0.248 131 V C 2.771 178.876 176.094 0.018 0.000 1.051 131 V CA 1.485 63.798 62.300 0.021 0.000 1.048 131 V CB -1.162 30.673 31.823 0.020 0.000 0.666 131 V HN 0.573 nan 8.190 nan 0.000 0.456 132 A N -0.115 122.713 122.820 0.012 0.000 1.902 132 A HA -0.196 4.121 4.320 -0.004 0.000 0.217 132 A C 2.155 179.743 177.584 0.008 0.000 1.181 132 A CA 2.034 54.077 52.037 0.010 0.000 0.623 132 A CB -0.561 18.442 19.000 0.006 0.000 0.818 132 A HN 0.472 nan 8.150 nan 0.000 0.443 133 L N -0.464 120.761 121.223 0.004 0.000 2.083 133 L HA -0.076 4.261 4.340 -0.004 0.000 0.209 133 L C 2.121 178.995 176.870 0.008 0.000 1.083 133 L CA 1.683 56.523 54.840 0.000 0.000 0.752 133 L CB -0.329 41.726 42.059 -0.007 0.000 0.899 133 L HN 0.381 nan 8.230 nan 0.000 0.433 134 L N -1.157 120.076 121.223 0.016 0.000 2.270 134 L HA -0.019 4.318 4.340 -0.004 0.000 0.210 134 L C 2.479 179.365 176.870 0.028 0.000 1.104 134 L CA 0.642 55.498 54.840 0.027 0.000 0.804 134 L CB -0.303 41.781 42.059 0.042 0.000 0.937 134 L HN 0.190 nan 8.230 nan 0.000 0.450 135 R N -0.950 119.564 120.500 0.024 0.000 2.254 135 R HA 0.013 4.350 4.340 -0.004 0.000 0.195 135 R C 0.203 176.513 176.300 0.018 0.000 0.957 135 R CA 0.116 56.230 56.100 0.023 0.000 1.024 135 R CB 0.076 30.390 30.300 0.024 0.000 0.952 135 R HN 0.072 nan 8.270 nan 0.000 0.484 136 D N 1.766 122.174 120.400 0.014 0.000 2.500 136 D HA 0.030 4.667 4.640 -0.004 0.000 0.219 136 D C 0.599 176.905 176.300 0.011 0.000 1.137 136 D CA 0.026 54.032 54.000 0.010 0.000 0.946 136 D CB 0.604 41.407 40.800 0.006 0.000 1.022 136 D HN 0.112 nan 8.370 nan 0.000 0.518 137 E N 1.620 121.828 120.200 0.013 0.000 2.085 137 E HA -0.181 4.166 4.350 -0.004 0.000 0.194 137 E C 0.775 177.382 176.600 0.012 0.000 0.994 137 E CA 0.930 57.338 56.400 0.013 0.000 0.801 137 E CB 0.247 29.955 29.700 0.014 0.000 0.743 137 E HN 0.495 nan 8.360 nan 0.000 0.453 138 D N 0.571 120.977 120.400 0.011 0.000 2.144 138 D HA -0.154 4.483 4.640 -0.004 0.000 0.199 138 D C 1.955 178.263 176.300 0.012 0.000 0.984 138 D CA 0.790 54.797 54.000 0.012 0.000 0.834 138 D CB -0.282 40.524 40.800 0.010 0.000 0.955 138 D HN 0.124 nan 8.370 nan 0.000 0.465 139 R N 0.447 120.952 120.500 0.008 0.000 2.075 139 R HA -0.109 4.229 4.340 -0.004 0.000 0.232 139 R C 2.257 178.561 176.300 0.007 0.000 1.126 139 R CA 0.577 56.680 56.100 0.004 0.000 0.963 139 R CB -0.385 29.913 30.300 -0.004 0.000 0.858 139 R HN 0.081 nan 8.270 nan 0.000 0.435 140 L N 1.694 122.922 121.223 0.008 0.000 2.081 140 L HA -0.193 4.144 4.340 -0.004 0.000 0.212 140 L C 2.154 179.033 176.870 0.015 0.000 1.080 140 L CA 1.762 56.607 54.840 0.008 0.000 0.754 140 L CB -0.382 41.683 42.059 0.009 0.000 0.893 140 L HN 0.147 nan 8.230 nan 0.000 0.433 141 R N -0.451 120.062 120.500 0.020 0.000 2.083 141 R HA -0.170 4.168 4.340 -0.004 0.000 0.237 141 R C 2.108 178.436 176.300 0.046 0.000 1.137 141 R CA 1.877 57.993 56.100 0.026 0.000 0.951 141 R CB -0.488 29.826 30.300 0.023 0.000 0.851 141 R HN 0.553 nan 8.270 nan 0.000 0.434 142 E N 0.363 120.599 120.200 0.060 0.000 2.106 142 E HA -0.143 4.204 4.350 -0.004 0.000 0.192 142 E C 1.963 178.665 176.600 0.171 0.000 0.984 142 E CA 0.655 57.131 56.400 0.128 0.000 0.806 142 E CB 0.068 29.826 29.700 0.097 0.000 0.750 142 E HN 0.304 nan 8.360 nan 0.000 0.458 143 E N 0.908 121.144 120.200 0.060 0.000 2.110 143 E HA -0.149 4.198 4.350 -0.004 0.000 0.193 143 E C 2.074 178.702 176.600 0.045 0.000 0.988 143 E CA 0.773 57.190 56.400 0.028 0.000 0.804 143 E CB -0.115 29.577 29.700 -0.013 0.000 0.745 143 E HN 0.232 nan 8.360 nan 0.000 0.458 144 R N 0.454 120.973 120.500 0.031 0.000 2.075 144 R HA -0.046 4.291 4.340 -0.004 0.000 0.232 144 R C 2.406 178.717 176.300 0.018 0.000 1.126 144 R CA 1.138 57.242 56.100 0.008 0.000 0.963 144 R CB -0.313 29.990 30.300 0.006 0.000 0.858 144 R HN 0.096 nan 8.270 nan 0.000 0.435 145 A N 0.623 123.466 122.820 0.039 0.000 1.883 145 A HA -0.218 4.100 4.320 -0.004 0.000 0.217 145 A C 1.745 179.304 177.584 -0.042 0.000 1.186 145 A CA 1.705 53.735 52.037 -0.012 0.000 0.624 145 A CB -0.724 18.255 19.000 -0.035 0.000 0.822 145 A HN 0.348 nan 8.150 nan 0.000 0.444 146 H N -0.481 118.574 119.070 -0.026 0.000 2.357 146 H HA 0.111 4.664 4.556 -0.004 0.000 0.301 146 H C 2.451 177.756 175.328 -0.039 0.000 1.082 146 H CA 1.606 57.638 56.048 -0.026 0.000 1.342 146 H CB -0.239 29.511 29.762 -0.021 0.000 1.389 146 H HN 0.513 nan 8.280 nan 0.000 0.511 147 A N 0.624 123.483 122.820 0.065 0.000 1.902 147 A HA -0.120 4.197 4.320 -0.004 0.000 0.217 147 A C 2.312 179.856 177.584 -0.067 0.000 1.181 147 A CA 1.311 53.325 52.037 -0.039 0.000 0.623 147 A CB -0.782 18.148 19.000 -0.117 0.000 0.818 147 A HN 0.334 nan 8.150 nan 0.000 0.443 148 L N -0.735 120.459 121.223 -0.050 0.000 2.093 148 L HA -0.181 4.157 4.340 -0.004 0.000 0.208 148 L C 2.629 179.483 176.870 -0.027 0.000 1.085 148 L CA 1.854 56.669 54.840 -0.041 0.000 0.755 148 L CB -0.370 41.674 42.059 -0.026 0.000 0.904 148 L HN 0.473 nan 8.230 nan 0.000 0.435 149 K N -0.320 120.060 120.400 -0.032 0.000 2.097 149 K HA -0.157 4.160 4.320 -0.004 0.000 0.206 149 K C 1.980 178.575 176.600 -0.008 0.000 1.049 149 K CA 1.728 57.996 56.287 -0.032 0.000 0.933 149 K CB 0.002 32.465 32.500 -0.062 0.000 0.717 149 K HN 0.175 nan 8.250 nan 0.000 0.442 150 T N 0.998 115.554 114.554 0.003 0.000 2.821 150 T HA -0.134 4.213 4.350 -0.004 0.000 0.267 150 T C 1.692 176.411 174.700 0.032 0.000 1.046 150 T CA 1.504 63.617 62.100 0.022 0.000 1.139 150 T CB -0.070 68.817 68.868 0.032 0.000 0.871 150 T HN 0.334 nan 8.240 nan 0.000 0.454 151 K N 1.013 121.427 120.400 0.023 0.000 2.097 151 K HA -0.097 4.221 4.320 -0.004 0.000 0.205 151 K C 2.178 178.804 176.600 0.044 0.000 1.050 151 K CA 1.260 57.581 56.287 0.057 0.000 0.938 151 K CB 0.012 32.538 32.500 0.043 0.000 0.718 151 K HN 0.380 nan 8.250 nan 0.000 0.442 152 E N 0.530 120.742 120.200 0.020 0.000 2.077 152 E HA -0.189 4.158 4.350 -0.004 0.000 0.193 152 E C 1.949 178.557 176.600 0.013 0.000 0.989 152 E CA 1.388 57.795 56.400 0.011 0.000 0.800 152 E CB 0.073 29.771 29.700 -0.003 0.000 0.746 152 E HN 0.301 nan 8.360 nan 0.000 0.452 153 K N 0.552 120.960 120.400 0.014 0.000 2.097 153 K HA -0.158 4.159 4.320 -0.004 0.000 0.206 153 K C 2.221 178.834 176.600 0.021 0.000 1.049 153 K CA 0.731 57.027 56.287 0.014 0.000 0.933 153 K CB -0.190 32.319 32.500 0.015 0.000 0.717 153 K HN 0.026 nan 8.250 nan 0.000 0.442 154 L N 1.258 122.500 121.223 0.032 0.000 2.042 154 L HA -0.184 4.153 4.340 -0.004 0.000 0.210 154 L C 2.172 179.059 176.870 0.027 0.000 1.076 154 L CA 1.925 56.787 54.840 0.037 0.000 0.749 154 L CB -0.592 41.504 42.059 0.061 0.000 0.893 154 L HN 0.140 nan 8.230 nan 0.000 0.432 155 A N -1.535 121.301 122.820 0.027 0.000 2.066 155 A HA -0.141 4.177 4.320 -0.004 0.000 0.218 155 A C 1.986 179.576 177.584 0.010 0.000 1.157 155 A CA 1.285 53.333 52.037 0.019 0.000 0.670 155 A CB -0.406 18.605 19.000 0.019 0.000 0.804 155 A HN 0.696 nan 8.150 nan 0.000 0.453 156 Q N 0.076 119.882 119.800 0.009 0.000 2.280 156 Q HA 0.099 4.436 4.340 -0.004 0.000 0.201 156 Q C -0.077 175.926 176.000 0.005 0.000 0.890 156 Q CA 0.545 56.351 55.803 0.005 0.000 0.947 156 Q CB 0.314 29.054 28.738 0.003 0.000 1.081 156 Q HN 0.694 nan 8.270 nan 0.000 0.502 157 T N -3.375 111.183 114.554 0.007 0.000 2.916 157 T HA 0.771 5.118 4.350 -0.004 0.000 0.292 157 T C -0.078 174.625 174.700 0.004 0.000 1.055 157 T CA -0.824 61.279 62.100 0.006 0.000 1.009 157 T CB 1.978 70.851 68.868 0.008 0.000 1.118 157 T HN 0.084 nan 8.240 nan 0.000 0.497 158 A N 0.000 122.821 122.820 0.001 0.000 2.254 158 A HA 0.000 4.317 4.320 -0.004 0.000 0.244 158 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 158 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 158 A HN 0.000 nan 8.150 nan 0.000 0.486