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 2frm_1_D DATA FIRST_RESID 18 DATA SEQUENCE IERRKIAVIG SGQIGGXNIA YIVGKDNLAD XVVLFDIAEG IPQGKALDIT DATA SEQUENCE HSMVMGSTSK VIGTXNDYAD ISGSDVVIIT ASIXXRXKDD XRSELLFGNA DATA SEQUENCE RILDSVAEGV KKYCNAFVIC ITNPLDVMVS HFQKVSGLPH NKVCGMAGVL DATA SEQUENCE DSSRFRTFIA QHFGVNASDV SANVIGGHGD GMVPATSSVS VPSSFIKQGX DATA SEQUENCE LITQEQXIDE IVCHTRIAWK EVDNLTGTAY FAPAAAAVKM AEAYLKDKKA DATA SEQUENCE VVPCSAFCSN HYGVKGXIYM GVPTIIGKNG VEXDILELDL TPLEQKLLGE DATA SEQUENCE SINEVNTISK 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 18 I HA 0.000 nan 4.170 nan 0.000 0.288 18 I C 0.000 176.124 176.117 0.011 0.000 1.063 18 I CA 0.000 61.304 61.300 0.007 0.000 1.566 18 I CB 0.000 38.003 38.000 0.005 0.000 1.214 19 E N 4.863 125.071 120.200 0.014 0.000 2.317 19 E HA 0.505 4.855 4.350 -0.000 0.000 0.270 19 E C -0.870 175.742 176.600 0.020 0.000 0.885 19 E CA -1.056 55.355 56.400 0.018 0.000 0.760 19 E CB 2.737 32.450 29.700 0.022 0.000 1.227 19 E HN 0.432 nan 8.360 nan 0.000 0.434 20 R N 1.464 121.977 120.500 0.021 0.000 2.570 20 R HA 0.111 4.451 4.340 -0.000 0.000 0.277 20 R C 0.525 176.843 176.300 0.031 0.000 1.039 20 R CA -0.098 56.016 56.100 0.023 0.000 1.065 20 R CB 0.494 30.808 30.300 0.023 0.000 0.964 20 R HN 0.140 nan 8.270 nan 0.000 0.428 21 R N 2.563 123.083 120.500 0.034 0.000 2.679 21 R HA 0.026 4.366 4.340 -0.000 0.000 0.268 21 R C 0.019 176.350 176.300 0.052 0.000 1.044 21 R CA 0.307 56.435 56.100 0.048 0.000 1.105 21 R CB 0.277 30.606 30.300 0.049 0.000 0.989 21 R HN 0.514 nan 8.270 nan 0.000 0.447 22 K N 2.556 122.994 120.400 0.065 0.000 2.471 22 K HA 0.415 4.735 4.320 -0.000 0.000 0.252 22 K C -1.097 175.544 176.600 0.068 0.000 0.938 22 K CA -0.493 55.829 56.287 0.058 0.000 0.796 22 K CB 1.206 33.736 32.500 0.050 0.000 1.161 22 K HN 0.482 nan 8.250 nan 0.000 0.425 23 I N 3.114 123.718 120.570 0.058 0.000 2.436 23 I HA 0.407 4.577 4.170 -0.000 0.000 0.289 23 I C -0.471 175.670 176.117 0.040 0.000 1.010 23 I CA -0.953 60.380 61.300 0.056 0.000 1.098 23 I CB 2.033 40.069 38.000 0.060 0.000 1.266 23 I HN 0.686 nan 8.210 nan 0.000 0.434 24 A N 6.513 129.351 122.820 0.030 0.000 2.276 24 A HA 0.708 5.028 4.320 -0.000 0.000 0.316 24 A C -0.619 176.975 177.584 0.018 0.000 1.229 24 A CA -0.452 51.599 52.037 0.023 0.000 0.851 24 A CB 0.963 19.970 19.000 0.013 0.000 1.165 24 A HN 0.456 nan 8.150 nan 0.000 0.513 25 V N 5.070 125.005 119.914 0.034 0.000 2.313 25 V HA 0.217 4.337 4.120 -0.000 0.000 0.278 25 V C -0.413 175.723 176.094 0.070 0.000 1.017 25 V CA -0.458 61.861 62.300 0.033 0.000 0.823 25 V CB 0.907 32.747 31.823 0.028 0.000 1.010 25 V HN 0.694 nan 8.190 nan 0.000 0.443 26 I N 4.515 125.126 120.570 0.069 0.000 2.308 26 I HA 0.601 4.771 4.170 -0.000 0.000 0.293 26 I C 0.897 177.084 176.117 0.115 0.000 1.078 26 I CA 0.251 61.644 61.300 0.155 0.000 1.292 26 I CB 0.157 38.231 38.000 0.123 0.000 1.423 26 I HN 0.860 nan 8.210 nan 0.000 0.493 27 G N 4.352 113.215 108.800 0.105 0.000 3.353 27 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.682 27 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.682 27 G C 0.045 174.931 174.900 -0.022 0.000 1.192 27 G CA -0.265 44.849 45.100 0.023 0.000 1.111 27 G HN 0.784 nan 8.290 nan 0.000 0.493 28 S N 1.418 117.080 115.700 -0.063 0.000 2.699 28 S HA 0.580 5.050 4.470 -0.000 0.000 0.251 28 S C 1.349 175.891 174.600 -0.096 0.000 1.179 28 S CA 0.595 58.747 58.200 -0.079 0.000 1.200 28 S CB 0.582 63.720 63.200 -0.102 0.000 0.848 28 S HN 1.724 nan 8.310 nan 0.000 0.472 29 G N 0.945 109.690 108.800 -0.092 0.000 2.494 29 G HA2 0.246 4.206 3.960 -0.000 0.000 0.270 29 G HA3 0.246 4.206 3.960 -0.000 0.000 0.270 29 G C 0.776 175.571 174.900 -0.174 0.000 1.423 29 G CA -0.435 44.590 45.100 -0.124 0.000 1.055 29 G HN 0.297 nan 8.290 nan 0.000 0.536 30 Q N -0.926 118.715 119.800 -0.264 0.000 2.045 30 Q HA -0.137 4.203 4.340 -0.000 0.000 0.206 30 Q C 2.682 178.522 176.000 -0.267 0.000 0.991 30 Q CA 1.414 56.942 55.803 -0.458 0.000 0.851 30 Q CB -0.397 27.824 28.738 -0.861 0.000 0.911 30 Q HN 0.623 nan 8.270 nan 0.000 0.418 31 I N 0.026 120.520 120.570 -0.128 0.000 2.202 31 I HA -0.172 3.998 4.170 -0.000 0.000 0.242 31 I C 2.379 178.486 176.117 -0.017 0.000 1.091 31 I CA 1.173 62.463 61.300 -0.017 0.000 1.368 31 I CB -0.746 37.261 38.000 0.011 0.000 1.058 31 I HN 0.230 nan 8.210 nan 0.000 0.410 32 G N 0.672 109.450 108.800 -0.038 0.000 2.418 32 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.217 32 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.217 32 G C 1.063 175.952 174.900 -0.018 0.000 1.158 32 G CA 0.657 45.744 45.100 -0.021 0.000 0.771 32 G HN 0.484 nan 8.290 nan 0.000 0.545 36 I N 2.110 122.741 120.570 0.102 0.000 2.202 36 I HA -0.123 4.047 4.170 -0.000 0.000 0.242 36 I C 2.580 178.757 176.117 0.100 0.000 1.091 36 I CA 1.526 62.881 61.300 0.091 0.000 1.368 36 I CB -0.149 37.885 38.000 0.056 0.000 1.058 36 I HN 0.085 nan 8.210 nan 0.000 0.410 37 A N 0.301 123.177 122.820 0.093 0.000 1.908 37 A HA -0.292 4.028 4.320 -0.000 0.000 0.218 37 A C 2.309 179.988 177.584 0.159 0.000 1.181 37 A CA 1.644 53.737 52.037 0.094 0.000 0.627 37 A CB -1.043 17.992 19.000 0.060 0.000 0.818 37 A HN 0.471 nan 8.150 nan 0.000 0.445 38 Y N 0.755 121.071 120.300 0.026 0.000 2.070 38 Y HA -0.222 4.328 4.550 -0.000 0.000 0.280 38 Y C 2.172 178.099 175.900 0.045 0.000 1.148 38 Y CA 1.465 59.587 58.100 0.038 0.000 1.125 38 Y CB -0.372 38.121 38.460 0.055 0.000 0.975 38 Y HN 0.247 nan 8.280 nan 0.000 0.492 39 I N -0.869 119.771 120.570 0.118 0.000 2.179 39 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 39 I C 2.559 178.679 176.117 0.004 0.000 1.088 39 I CA 1.159 62.459 61.300 -0.000 0.000 1.357 39 I CB -1.699 36.336 38.000 0.058 0.000 1.051 39 I HN 0.102 nan 8.210 nan 0.000 0.409 40 V N 1.326 121.267 119.914 0.045 0.000 2.343 40 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 40 V C 2.668 178.779 176.094 0.027 0.000 1.051 40 V CA 2.110 64.434 62.300 0.040 0.000 1.036 40 V CB -1.435 30.420 31.823 0.053 0.000 0.654 40 V HN 0.518 nan 8.190 nan 0.000 0.451 41 G N -0.677 108.145 108.800 0.036 0.000 2.404 41 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.215 41 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.215 41 G C 1.623 176.521 174.900 -0.004 0.000 1.174 41 G CA 0.970 46.088 45.100 0.030 0.000 0.780 41 G HN 0.480 nan 8.290 nan 0.000 0.537 42 K N 0.333 120.700 120.400 -0.055 0.000 2.074 42 K HA -0.154 4.166 4.320 -0.000 0.000 0.209 42 K C 1.539 178.104 176.600 -0.058 0.000 1.048 42 K CA 1.781 58.006 56.287 -0.104 0.000 0.926 42 K CB -0.107 32.253 32.500 -0.234 0.000 0.713 42 K HN 0.166 nan 8.250 nan 0.000 0.444 43 D N 0.182 120.559 120.400 -0.039 0.000 2.349 43 D HA -0.082 4.558 4.640 -0.000 0.000 0.215 43 D C 0.092 176.389 176.300 -0.005 0.000 1.016 43 D CA 0.360 54.348 54.000 -0.020 0.000 0.870 43 D CB -0.227 40.567 40.800 -0.011 0.000 0.917 43 D HN 0.297 nan 8.370 nan 0.000 0.524 44 N N 0.364 119.064 118.700 0.000 0.000 2.740 44 N HA -0.217 4.523 4.740 -0.000 0.000 0.248 44 N C 0.659 176.177 175.510 0.014 0.000 1.062 44 N CA 0.068 53.123 53.050 0.009 0.000 0.704 44 N CB -1.306 37.185 38.487 0.006 0.000 0.968 44 N HN 0.186 nan 8.380 nan 0.000 0.547 45 L N -1.196 120.038 121.223 0.019 0.000 2.240 45 L HA 0.474 4.814 4.340 -0.000 0.000 0.211 45 L C 0.893 177.784 176.870 0.034 0.000 1.106 45 L CA 1.917 56.773 54.840 0.027 0.000 0.793 45 L CB -0.218 41.861 42.059 0.034 0.000 0.927 45 L HN 0.488 nan 8.230 nan 0.000 0.446 46 A N -2.353 120.488 122.820 0.035 0.000 2.415 46 A HA 0.434 4.754 4.320 -0.000 0.000 0.294 46 A C -1.338 176.268 177.584 0.036 0.000 1.019 46 A CA -0.714 51.347 52.037 0.039 0.000 0.603 46 A CB -0.215 18.817 19.000 0.053 0.000 1.382 46 A HN -0.009 nan 8.150 nan 0.000 0.483 50 V N 5.403 125.333 119.914 0.026 0.000 2.357 50 V HA 0.466 4.586 4.120 -0.000 0.000 0.284 50 V C -0.112 176.003 176.094 0.036 0.000 1.018 50 V CA -0.433 61.881 62.300 0.024 0.000 0.841 50 V CB 1.766 33.603 31.823 0.023 0.000 0.991 50 V HN 0.701 nan 8.190 nan 0.000 0.437 51 L N 5.789 127.024 121.223 0.021 0.000 2.268 51 L HA 0.468 4.808 4.340 -0.000 0.000 0.289 51 L C -0.627 176.256 176.870 0.021 0.000 1.064 51 L CA -0.259 54.590 54.840 0.015 0.000 0.824 51 L CB 0.668 42.713 42.059 -0.024 0.000 1.202 51 L HN 0.599 nan 8.230 nan 0.000 0.433 52 F N 4.185 124.071 119.950 -0.107 0.000 2.399 52 F HA 0.516 5.043 4.527 -0.000 0.000 0.334 52 F C -0.202 175.510 175.800 -0.147 0.000 1.097 52 F CA -0.028 57.874 58.000 -0.163 0.000 1.076 52 F CB 1.386 40.244 39.000 -0.236 0.000 1.162 52 F HN 0.474 nan 8.300 nan 0.000 0.495 53 D N 3.130 122.850 120.400 -1.134 0.000 2.742 53 D HA 0.276 4.916 4.640 -0.000 0.000 0.262 53 D C -0.126 175.665 176.300 -0.848 0.000 1.240 53 D CA -0.491 53.056 54.000 -0.756 0.000 0.752 53 D CB 1.080 41.675 40.800 -0.342 0.000 1.290 53 D HN 0.289 nan 8.370 nan 0.000 0.420 54 I N 1.280 121.573 120.570 -0.461 0.000 2.585 54 I HA 0.289 4.459 4.170 -0.000 0.000 0.254 54 I C 1.339 177.329 176.117 -0.213 0.000 1.129 54 I CA 0.477 61.600 61.300 -0.296 0.000 1.455 54 I CB -0.645 37.281 38.000 -0.123 0.000 1.111 54 I HN 0.472 nan 8.210 nan 0.000 0.433 55 A N 1.565 124.277 122.820 -0.179 0.000 2.561 55 A HA -0.032 4.288 4.320 -0.000 0.000 0.234 55 A C 0.598 178.097 177.584 -0.142 0.000 1.055 55 A CA 0.038 51.996 52.037 -0.133 0.000 0.756 55 A CB -0.282 18.649 19.000 -0.115 0.000 0.986 55 A HN 0.402 nan 8.150 nan 0.000 0.505 56 E N 1.214 121.350 120.200 -0.105 0.000 2.301 56 E HA 0.430 4.780 4.350 -0.000 0.000 0.275 56 E C 1.283 177.830 176.600 -0.088 0.000 1.030 56 E CA 0.396 56.738 56.400 -0.096 0.000 0.852 56 E CB 0.408 30.066 29.700 -0.071 0.000 1.060 56 E HN 1.393 nan 8.360 nan 0.000 0.401 57 G N 5.189 113.937 108.800 -0.088 0.000 2.609 57 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.235 57 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.235 57 G C 1.029 175.877 174.900 -0.086 0.000 1.177 57 G CA 0.420 45.474 45.100 -0.077 0.000 0.707 57 G HN 0.560 nan 8.290 nan 0.000 0.513 58 I N 3.087 123.600 120.570 -0.095 0.000 2.068 58 I HA -0.172 3.998 4.170 -0.000 0.000 0.238 58 I C 0.963 177.017 176.117 -0.106 0.000 1.046 58 I CA 2.653 63.893 61.300 -0.100 0.000 1.306 58 I CB -2.557 35.379 38.000 -0.108 0.000 1.023 58 I HN 0.320 nan 8.210 nan 0.000 0.399 59 P HA -0.182 nan 4.420 nan 0.000 0.216 59 P C 1.386 178.627 177.300 -0.098 0.000 1.153 59 P CA 1.598 64.629 63.100 -0.115 0.000 0.848 59 P CB -0.337 31.274 31.700 -0.148 0.000 0.787 60 Q N -0.317 119.425 119.800 -0.097 0.000 2.369 60 Q HA 0.006 4.346 4.340 -0.000 0.000 0.206 60 Q C 2.211 178.161 176.000 -0.084 0.000 0.963 60 Q CA 1.738 57.492 55.803 -0.083 0.000 0.894 60 Q CB -1.598 27.095 28.738 -0.074 0.000 0.965 60 Q HN 0.256 nan 8.270 nan 0.000 0.475 61 G N 1.706 110.455 108.800 -0.085 0.000 2.411 61 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.213 61 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.213 61 G C 1.522 176.363 174.900 -0.099 0.000 1.166 61 G CA 0.146 45.196 45.100 -0.083 0.000 0.802 61 G HN 0.268 nan 8.290 nan 0.000 0.533 62 K N 0.635 120.975 120.400 -0.100 0.000 2.062 62 K HA 0.162 4.482 4.320 -0.000 0.000 0.205 62 K C 2.914 179.452 176.600 -0.104 0.000 1.051 62 K CA 0.809 57.032 56.287 -0.107 0.000 0.941 62 K CB -0.144 32.294 32.500 -0.104 0.000 0.719 62 K HN 0.226 nan 8.250 nan 0.000 0.440 63 A N 1.546 124.311 122.820 -0.092 0.000 1.883 63 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 63 A C 2.084 179.594 177.584 -0.124 0.000 1.186 63 A CA 1.313 53.302 52.037 -0.079 0.000 0.624 63 A CB -0.550 18.411 19.000 -0.065 0.000 0.822 63 A HN 0.100 nan 8.150 nan 0.000 0.444 64 L N 0.270 121.392 121.223 -0.168 0.000 1.989 64 L HA -0.184 4.156 4.340 -0.000 0.000 0.211 64 L C 2.225 178.776 176.870 -0.532 0.000 1.071 64 L CA 2.443 57.101 54.840 -0.304 0.000 0.749 64 L CB -0.937 40.980 42.059 -0.236 0.000 0.890 64 L HN 0.532 nan 8.230 nan 0.000 0.431 65 D N -0.404 119.798 120.400 -0.329 0.000 2.106 65 D HA -0.224 4.416 4.640 -0.000 0.000 0.191 65 D C 2.262 178.484 176.300 -0.131 0.000 0.997 65 D CA 1.606 55.474 54.000 -0.221 0.000 0.834 65 D CB -0.136 40.596 40.800 -0.112 0.000 0.956 65 D HN 0.372 nan 8.370 nan 0.000 0.448 66 I N 0.049 120.567 120.570 -0.086 0.000 2.264 66 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 66 I C 2.351 178.496 176.117 0.047 0.000 1.111 66 I CA 1.223 62.548 61.300 0.040 0.000 1.382 66 I CB -0.511 37.527 38.000 0.063 0.000 1.060 66 I HN 0.067 nan 8.210 nan 0.000 0.418 67 T N -0.550 113.973 114.554 -0.051 0.000 2.684 67 T HA -0.250 4.100 4.350 -0.000 0.000 0.267 67 T C 1.702 176.452 174.700 0.084 0.000 1.036 67 T CA 1.700 63.792 62.100 -0.013 0.000 1.148 67 T CB -0.569 68.257 68.868 -0.070 0.000 0.863 67 T HN 0.507 nan 8.240 nan 0.000 0.436 68 H N 0.722 119.818 119.070 0.042 0.000 2.422 68 H HA -0.065 4.491 4.556 -0.000 0.000 0.298 68 H C 2.608 177.970 175.328 0.056 0.000 1.098 68 H CA 1.208 57.280 56.048 0.040 0.000 1.315 68 H CB 0.013 29.794 29.762 0.032 0.000 1.382 68 H HN 0.419 nan 8.280 nan 0.000 0.523 69 S N 0.105 115.926 115.700 0.203 0.000 2.496 69 S HA -0.068 4.402 4.470 -0.000 0.000 0.224 69 S C 2.016 176.687 174.600 0.118 0.000 0.996 69 S CA 0.215 58.519 58.200 0.173 0.000 0.927 69 S CB 0.038 63.394 63.200 0.260 0.000 0.774 69 S HN 0.187 nan 8.310 nan 0.000 0.524 70 M N 1.554 121.216 119.600 0.104 0.000 2.082 70 M HA -0.024 4.456 4.480 -0.000 0.000 0.258 70 M C 2.341 178.672 176.300 0.051 0.000 1.069 70 M CA 1.203 56.542 55.300 0.066 0.000 1.102 70 M CB -1.637 30.999 32.600 0.060 0.000 1.336 70 M HN 0.415 nan 8.290 nan 0.000 0.404 71 V N 0.664 120.613 119.914 0.058 0.000 2.515 71 V HA -0.177 3.943 4.120 -0.000 0.000 0.250 71 V C 1.889 178.003 176.094 0.035 0.000 1.058 71 V CA 1.132 63.457 62.300 0.041 0.000 1.064 71 V CB -0.312 31.535 31.823 0.040 0.000 0.675 71 V HN 0.456 nan 8.190 nan 0.000 0.461 72 M N 0.551 120.178 119.600 0.044 0.000 2.804 72 M HA 0.132 4.612 4.480 -0.000 0.000 0.208 72 M C 0.974 177.287 176.300 0.022 0.000 1.109 72 M CA 1.005 56.327 55.300 0.036 0.000 1.029 72 M CB -0.413 32.218 32.600 0.052 0.000 1.806 72 M HN 0.440 nan 8.290 nan 0.000 0.491 73 G N -1.052 107.754 108.800 0.009 0.000 5.542 73 G HA2 0.129 4.089 3.960 -0.000 0.000 0.207 73 G HA3 0.129 4.089 3.960 -0.000 0.000 0.207 73 G C -0.567 174.338 174.900 0.008 0.000 0.764 73 G CA -0.381 44.724 45.100 0.008 0.000 0.692 73 G HN 0.294 nan 8.290 nan 0.000 0.330 74 S N -0.114 115.593 115.700 0.012 0.000 2.549 74 S HA 0.632 5.102 4.470 -0.000 0.000 0.297 74 S C 1.240 175.851 174.600 0.019 0.000 1.115 74 S CA 0.448 58.655 58.200 0.012 0.000 1.059 74 S CB 1.593 64.798 63.200 0.009 0.000 1.046 74 S HN 0.553 nan 8.310 nan 0.000 0.506 75 T N 0.190 114.754 114.554 0.018 0.000 3.085 75 T HA 0.313 4.663 4.350 -0.000 0.000 0.264 75 T C 0.346 175.060 174.700 0.022 0.000 1.019 75 T CA -0.337 61.775 62.100 0.020 0.000 0.910 75 T CB -0.100 68.778 68.868 0.017 0.000 1.059 75 T HN 0.360 nan 8.240 nan 0.000 0.542 76 S N 2.380 118.093 115.700 0.023 0.000 2.552 76 S HA 0.183 4.653 4.470 -0.000 0.000 0.289 76 S C 0.116 174.732 174.600 0.026 0.000 1.304 76 S CA -0.239 57.976 58.200 0.025 0.000 1.063 76 S CB 0.546 63.762 63.200 0.027 0.000 0.848 76 S HN 0.545 nan 8.310 nan 0.000 0.499 77 K N 2.510 122.924 120.400 0.024 0.000 2.156 77 K HA 0.479 4.799 4.320 -0.000 0.000 0.271 77 K C -1.469 175.143 176.600 0.020 0.000 0.995 77 K CA -0.502 55.797 56.287 0.021 0.000 0.890 77 K CB 0.674 33.185 32.500 0.017 0.000 1.073 77 K HN 0.371 nan 8.250 nan 0.000 0.454 78 V N 6.806 126.729 119.914 0.014 0.000 2.447 78 V HA 0.352 4.472 4.120 -0.000 0.000 0.292 78 V C -0.288 175.801 176.094 -0.007 0.000 1.021 78 V CA -0.814 61.492 62.300 0.010 0.000 0.850 78 V CB 0.771 32.605 31.823 0.018 0.000 1.005 78 V HN 0.718 nan 8.190 nan 0.000 0.426 79 I N 1.377 121.943 120.570 -0.007 0.000 2.740 79 I HA 1.025 5.195 4.170 -0.000 0.000 0.303 79 I C 0.364 176.466 176.117 -0.025 0.000 1.044 79 I CA -0.737 60.551 61.300 -0.019 0.000 1.064 79 I CB 2.335 40.326 38.000 -0.014 0.000 1.249 79 I HN 0.576 nan 8.210 nan 0.000 0.433 80 G N 1.728 110.503 108.800 -0.042 0.000 2.371 80 G HA2 0.618 4.578 3.960 -0.000 0.000 0.326 80 G HA3 0.618 4.578 3.960 -0.000 0.000 0.326 80 G C -0.857 174.004 174.900 -0.065 0.000 1.127 80 G CA -0.381 44.684 45.100 -0.059 0.000 0.885 80 G HN 0.853 nan 8.290 nan 0.000 0.477 84 D N 0.537 121.039 120.400 0.170 0.000 2.471 84 D HA 0.287 4.926 4.640 -0.000 0.000 0.245 84 D C 0.491 176.823 176.300 0.055 0.000 1.116 84 D CA -0.533 53.561 54.000 0.156 0.000 0.853 84 D CB 0.662 41.483 40.800 0.036 0.000 1.123 84 D HN 0.013 nan 8.370 nan 0.000 0.540 85 Y N 2.478 122.777 120.300 -0.001 0.000 2.365 85 Y HA -0.206 4.344 4.550 -0.000 0.000 0.287 85 Y C 2.403 177.920 175.900 -0.638 0.000 1.162 85 Y CA 1.352 59.259 58.100 -0.320 0.000 1.260 85 Y CB -0.116 38.252 38.460 -0.153 0.000 0.976 85 Y HN 0.608 nan 8.280 nan 0.000 0.548 86 A N -0.005 122.415 122.820 -0.667 0.000 1.978 86 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 86 A C 1.790 179.063 177.584 -0.518 0.000 1.170 86 A CA 1.977 53.369 52.037 -1.074 0.000 0.636 86 A CB -0.502 18.213 19.000 -0.476 0.000 0.810 86 A HN 0.364 nan 8.150 nan 0.000 0.448 87 D N -0.148 120.093 120.400 -0.264 0.000 2.348 87 D HA -0.047 4.593 4.640 -0.000 0.000 0.216 87 D C 1.509 177.754 176.300 -0.092 0.000 0.970 87 D CA 1.115 55.039 54.000 -0.127 0.000 0.889 87 D CB -0.171 40.597 40.800 -0.054 0.000 0.912 87 D HN 0.800 nan 8.370 nan 0.000 0.524 88 I N -2.223 118.276 120.570 -0.119 0.000 3.861 88 I HA 0.160 4.330 4.170 -0.000 0.000 0.329 88 I C 0.720 176.844 176.117 0.013 0.000 1.321 88 I CA -0.379 60.900 61.300 -0.036 0.000 1.126 88 I CB 0.245 38.230 38.000 -0.026 0.000 1.018 88 I HN -0.308 nan 8.210 nan 0.000 0.407 89 S N 1.556 117.249 115.700 -0.012 0.000 2.563 89 S HA 0.342 4.812 4.470 -0.000 0.000 0.284 89 S C 1.528 176.170 174.600 0.070 0.000 1.331 89 S CA 0.923 59.174 58.200 0.084 0.000 1.047 89 S CB 0.223 63.472 63.200 0.081 0.000 0.859 89 S HN 0.994 nan 8.310 nan 0.000 0.514 90 G N 3.116 111.969 108.800 0.088 0.000 2.196 90 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.268 90 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.268 90 G C 0.289 175.231 174.900 0.070 0.000 0.975 90 G CA 0.475 45.617 45.100 0.071 0.000 0.648 90 G HN 0.969 nan 8.290 nan 0.000 0.538 91 S N 0.837 116.579 115.700 0.069 0.000 2.552 91 S HA 0.237 4.707 4.470 -0.000 0.000 0.289 91 S C 1.142 175.794 174.600 0.087 0.000 1.304 91 S CA 0.252 58.492 58.200 0.067 0.000 1.063 91 S CB 0.816 64.048 63.200 0.053 0.000 0.848 91 S HN 0.349 nan 8.310 nan 0.000 0.499 92 D N 1.149 121.615 120.400 0.110 0.000 2.271 92 D HA 0.070 4.710 4.640 -0.000 0.000 0.206 92 D C 0.211 176.606 176.300 0.158 0.000 0.967 92 D CA 0.882 54.987 54.000 0.175 0.000 0.867 92 D CB 0.330 41.260 40.800 0.217 0.000 0.960 92 D HN 0.233 nan 8.370 nan 0.000 0.509 93 V N 0.866 120.842 119.914 0.103 0.000 2.925 93 V HA 0.371 4.491 4.120 -0.000 0.000 0.311 93 V C -0.446 175.646 176.094 -0.003 0.000 1.104 93 V CA -0.839 61.490 62.300 0.048 0.000 0.954 93 V CB 3.146 35.036 31.823 0.112 0.000 1.022 93 V HN -0.269 nan 8.190 nan 0.000 0.427 94 V N 4.861 124.727 119.914 -0.081 0.000 2.577 94 V HA 0.547 4.667 4.120 -0.000 0.000 0.303 94 V C -0.660 175.340 176.094 -0.156 0.000 1.042 94 V CA -0.322 61.922 62.300 -0.093 0.000 0.872 94 V CB 1.910 33.674 31.823 -0.097 0.000 0.998 94 V HN 0.700 nan 8.190 nan 0.000 0.423 95 I N 5.909 126.418 120.570 -0.102 0.000 2.382 95 I HA 0.466 4.636 4.170 -0.000 0.000 0.285 95 I C -0.492 175.567 176.117 -0.096 0.000 1.007 95 I CA -0.321 60.910 61.300 -0.114 0.000 1.142 95 I CB 1.534 39.501 38.000 -0.054 0.000 1.289 95 I HN 0.452 nan 8.210 nan 0.000 0.453 96 I N 5.815 126.295 120.570 -0.150 0.000 2.312 96 I HA 0.156 4.326 4.170 -0.000 0.000 0.291 96 I C 1.248 177.320 176.117 -0.076 0.000 1.031 96 I CA -0.000 61.237 61.300 -0.104 0.000 1.293 96 I CB 1.287 39.187 38.000 -0.167 0.000 1.403 96 I HN 0.636 nan 8.210 nan 0.000 0.484 97 T N 1.441 115.977 114.554 -0.030 0.000 2.985 97 T HA 0.288 4.638 4.350 -0.000 0.000 0.254 97 T C 0.833 175.525 174.700 -0.012 0.000 1.021 97 T CA -0.167 61.917 62.100 -0.027 0.000 0.957 97 T CB 0.310 69.166 68.868 -0.020 0.000 1.047 97 T HN 0.553 nan 8.240 nan 0.000 0.511 98 A N 2.061 124.889 122.820 0.013 0.000 2.537 98 A HA 0.593 4.913 4.320 -0.000 0.000 0.260 98 A C 0.905 178.499 177.584 0.017 0.000 1.082 98 A CA 0.196 52.250 52.037 0.029 0.000 0.765 98 A CB -0.321 18.725 19.000 0.077 0.000 1.019 98 A HN 0.914 nan 8.150 nan 0.000 0.507 99 S N 2.703 118.408 115.700 0.008 0.000 3.813 99 S HA 0.647 5.117 4.470 -0.000 0.000 0.309 99 S C 0.284 174.888 174.600 0.006 0.000 1.136 99 S CA -0.038 58.163 58.200 0.002 0.000 1.190 99 S CB -0.422 62.767 63.200 -0.019 0.000 1.582 99 S HN 1.329 nan 8.310 nan 0.000 0.647 106 D N 0.965 121.548 120.400 0.306 0.000 5.703 106 D HA -0.214 4.426 4.640 -0.000 0.000 0.317 106 D C -0.011 176.355 176.300 0.110 0.000 2.508 106 D CA 2.059 56.185 54.000 0.210 0.000 1.333 106 D CB -0.195 40.722 40.800 0.195 0.000 1.145 106 D HN 0.613 nan 8.370 nan 0.000 1.293 110 S N 0.674 116.378 115.700 0.007 0.000 2.322 110 S HA 0.316 4.786 4.470 -0.000 0.000 0.321 110 S C -1.343 173.266 174.600 0.016 0.000 0.712 110 S CA -0.242 57.965 58.200 0.012 0.000 0.793 110 S CB -0.054 63.156 63.200 0.017 0.000 1.162 110 S HN 0.860 nan 8.310 nan 0.000 0.475 111 E N 1.991 122.202 120.200 0.018 0.000 7.265 111 E HA -0.166 4.184 4.350 -0.000 0.000 0.164 111 E C -0.104 176.509 176.600 0.022 0.000 1.481 111 E CA 0.830 57.249 56.400 0.031 0.000 2.570 111 E CB -0.331 29.396 29.700 0.044 0.000 1.722 111 E HN 0.937 nan 8.360 nan 0.000 0.432 112 L N -1.242 120.005 121.223 0.041 0.000 3.418 112 L HA -0.217 4.123 4.340 -0.000 0.000 0.493 112 L C 0.097 176.971 176.870 0.007 0.000 1.315 112 L CA 0.677 55.537 54.840 0.034 0.000 0.885 112 L CB -2.024 40.049 42.059 0.024 0.000 1.727 112 L HN 0.560 nan 8.230 nan 0.000 0.837 113 L N -2.378 118.838 121.223 -0.011 0.000 2.758 113 L HA 0.232 4.572 4.340 -0.000 0.000 0.234 113 L C 1.705 178.512 176.870 -0.105 0.000 1.049 113 L CA 0.605 55.386 54.840 -0.099 0.000 0.908 113 L CB -0.429 41.507 42.059 -0.205 0.000 1.362 113 L HN 0.100 nan 8.230 nan 0.000 0.499 114 F N 0.845 120.781 119.950 -0.023 0.000 2.771 114 F HA 0.074 4.601 4.527 -0.000 0.000 0.299 114 F C 2.107 177.901 175.800 -0.010 0.000 1.177 114 F CA 0.987 58.971 58.000 -0.028 0.000 1.450 114 F CB -0.618 38.369 39.000 -0.022 0.000 1.114 114 F HN 0.090 nan 8.300 nan 0.000 0.587 115 G N -0.711 108.179 108.800 0.151 0.000 2.494 115 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.216 115 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.216 115 G C 1.517 176.467 174.900 0.084 0.000 1.140 115 G CA 0.294 45.458 45.100 0.106 0.000 0.801 115 G HN 0.228 nan 8.290 nan 0.000 0.536 116 N N 0.838 119.572 118.700 0.057 0.000 2.354 116 N HA 0.115 4.855 4.740 -0.000 0.000 0.179 116 N C 2.193 177.760 175.510 0.095 0.000 1.021 116 N CA 0.923 54.004 53.050 0.051 0.000 0.887 116 N CB -0.039 38.452 38.487 0.006 0.000 0.974 116 N HN 0.288 nan 8.380 nan 0.000 0.437 117 A N 1.328 124.204 122.820 0.093 0.000 1.975 117 A HA -0.058 4.262 4.320 -0.000 0.000 0.215 117 A C 2.083 179.818 177.584 0.252 0.000 1.170 117 A CA 0.695 52.827 52.037 0.159 0.000 0.656 117 A CB -0.293 18.648 19.000 -0.099 0.000 0.821 117 A HN 0.359 nan 8.150 nan 0.000 0.449 118 R N -0.267 120.337 120.500 0.174 0.000 2.092 118 R HA -0.063 4.277 4.340 -0.000 0.000 0.231 118 R C 1.499 177.874 176.300 0.124 0.000 1.119 118 R CA 1.621 57.806 56.100 0.141 0.000 0.970 118 R CB -0.537 29.829 30.300 0.109 0.000 0.864 118 R HN 0.348 nan 8.270 nan 0.000 0.440 119 I N 1.966 122.612 120.570 0.127 0.000 2.233 119 I HA -0.159 4.011 4.170 -0.000 0.000 0.243 119 I C 2.526 178.725 176.117 0.136 0.000 1.093 119 I CA 1.033 62.410 61.300 0.128 0.000 1.380 119 I CB -0.971 37.101 38.000 0.119 0.000 1.067 119 I HN 0.193 nan 8.210 nan 0.000 0.413 120 L N 0.411 121.729 121.223 0.159 0.000 2.261 120 L HA -0.238 4.102 4.340 -0.000 0.000 0.216 120 L C 2.024 178.920 176.870 0.042 0.000 1.114 120 L CA 1.056 56.006 54.840 0.184 0.000 0.777 120 L CB -0.656 41.551 42.059 0.247 0.000 0.910 120 L HN 0.236 nan 8.230 nan 0.000 0.440 121 D N -0.928 119.492 120.400 0.033 0.000 2.103 121 D HA -0.153 4.487 4.640 -0.000 0.000 0.199 121 D C 2.381 178.626 176.300 -0.092 0.000 0.978 121 D CA 1.363 55.326 54.000 -0.062 0.000 0.829 121 D CB 0.004 40.819 40.800 0.026 0.000 0.981 121 D HN 0.070 nan 8.370 nan 0.000 0.464 122 S N -0.346 115.341 115.700 -0.022 0.000 2.383 122 S HA -0.087 4.383 4.470 -0.000 0.000 0.227 122 S C 2.011 176.501 174.600 -0.183 0.000 1.026 122 S CA 0.725 58.893 58.200 -0.054 0.000 0.981 122 S CB -0.119 63.126 63.200 0.075 0.000 0.818 122 S HN 0.020 nan 8.310 nan 0.000 0.472 123 V N 1.963 121.854 119.914 -0.038 0.000 2.453 123 V HA -0.001 4.119 4.120 -0.000 0.000 0.247 123 V C 2.829 178.876 176.094 -0.078 0.000 1.048 123 V CA 1.431 63.724 62.300 -0.013 0.000 1.049 123 V CB -1.234 30.728 31.823 0.231 0.000 0.672 123 V HN 0.579 nan 8.190 nan 0.000 0.457 124 A N -0.289 122.428 122.820 -0.171 0.000 1.933 124 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 124 A C 2.202 179.559 177.584 -0.379 0.000 1.175 124 A CA 1.596 53.321 52.037 -0.520 0.000 0.628 124 A CB -0.338 18.207 19.000 -0.758 0.000 0.814 124 A HN 0.524 nan 8.150 nan 0.000 0.444 125 E N -0.382 119.613 120.200 -0.342 0.000 2.031 125 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 125 E C 2.274 178.661 176.600 -0.354 0.000 0.994 125 E CA 1.307 57.512 56.400 -0.324 0.000 0.800 125 E CB -0.948 28.576 29.700 -0.294 0.000 0.752 125 E HN 0.551 nan 8.360 nan 0.000 0.447 126 G N 1.280 109.760 108.800 -0.535 0.000 2.440 126 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 126 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 126 G C 1.879 176.736 174.900 -0.072 0.000 1.154 126 G CA 1.169 46.028 45.100 -0.402 0.000 0.767 126 G HN 0.164 nan 8.290 nan 0.000 0.552 127 V N 2.186 122.047 119.914 -0.088 0.000 2.237 127 V HA -0.200 3.920 4.120 -0.000 0.000 0.245 127 V C 2.846 178.909 176.094 -0.050 0.000 1.046 127 V CA 2.499 64.807 62.300 0.013 0.000 1.007 127 V CB -0.526 31.371 31.823 0.122 0.000 0.638 127 V HN 0.685 nan 8.190 nan 0.000 0.445 128 K N 0.782 121.098 120.400 -0.141 0.000 2.362 128 K HA -0.202 4.118 4.320 -0.000 0.000 0.200 128 K C 2.036 178.519 176.600 -0.195 0.000 1.046 128 K CA 1.735 57.926 56.287 -0.159 0.000 0.952 128 K CB -0.153 32.226 32.500 -0.202 0.000 0.753 128 K HN 0.414 nan 8.250 nan 0.000 0.466 129 K N -0.454 119.780 120.400 -0.276 0.000 2.284 129 K HA -0.015 4.305 4.320 -0.000 0.000 0.198 129 K C 0.589 176.808 176.600 -0.636 0.000 1.048 129 K CA 0.578 56.562 56.287 -0.505 0.000 0.987 129 K CB 0.246 32.318 32.500 -0.715 0.000 0.800 129 K HN 0.195 nan 8.250 nan 0.000 0.486 130 Y N -0.946 119.330 120.300 -0.040 0.000 2.512 130 Y HA 0.189 4.739 4.550 -0.000 0.000 0.268 130 Y C 0.312 176.211 175.900 -0.001 0.000 1.102 130 Y CA -0.862 57.232 58.100 -0.010 0.000 1.261 130 Y CB 0.854 39.319 38.460 0.009 0.000 1.250 130 Y HN 0.116 nan 8.280 nan 0.000 0.506 131 C N -0.578 118.800 119.300 0.131 0.000 2.608 131 C HA 0.425 4.885 4.460 -0.000 0.000 0.325 131 C C 0.795 175.815 174.990 0.050 0.000 1.147 131 C CA -1.476 57.595 59.018 0.089 0.000 1.359 131 C CB 1.182 28.978 27.740 0.094 0.000 1.912 131 C HN 0.508 nan 8.230 nan 0.000 0.466 132 N N 0.477 119.201 118.700 0.040 0.000 2.339 132 N HA -0.264 4.476 4.740 -0.000 0.000 0.233 132 N C 0.737 176.300 175.510 0.088 0.000 1.347 132 N CA 1.912 55.000 53.050 0.064 0.000 0.817 132 N CB -0.671 37.859 38.487 0.072 0.000 1.269 132 N HN 1.238 nan 8.380 nan 0.000 0.608 133 A N 0.239 123.098 122.820 0.065 0.000 2.425 133 A HA 0.323 4.643 4.320 -0.000 0.000 0.242 133 A C 0.125 177.707 177.584 -0.003 0.000 1.077 133 A CA -0.256 51.809 52.037 0.048 0.000 0.781 133 A CB 0.108 19.124 19.000 0.027 0.000 1.020 133 A HN 0.186 nan 8.150 nan 0.000 0.494 134 F N 2.835 122.596 119.950 -0.315 0.000 2.404 134 F HA 0.498 5.025 4.527 -0.000 0.000 0.358 134 F C -0.252 175.369 175.800 -0.298 0.000 1.120 134 F CA -0.699 57.008 58.000 -0.487 0.000 1.144 134 F CB 0.788 39.047 39.000 -1.235 0.000 1.133 134 F HN 0.258 nan 8.300 nan 0.000 0.495 135 V N 8.095 127.558 119.914 -0.751 0.000 2.427 135 V HA 0.368 4.488 4.120 -0.000 0.000 0.286 135 V C 0.148 175.714 176.094 -0.881 0.000 1.034 135 V CA -0.681 61.210 62.300 -0.682 0.000 0.893 135 V CB 1.440 32.937 31.823 -0.544 0.000 0.982 135 V HN 0.582 nan 8.190 nan 0.000 0.452 136 I N 4.089 124.277 120.570 -0.636 0.000 2.411 136 I HA 0.371 4.541 4.170 -0.000 0.000 0.284 136 I C -0.427 175.471 176.117 -0.365 0.000 1.012 136 I CA -0.172 60.847 61.300 -0.468 0.000 1.119 136 I CB 1.468 39.296 38.000 -0.287 0.000 1.261 136 I HN 0.547 nan 8.210 nan 0.000 0.448 137 C N 7.008 126.100 119.300 -0.347 0.000 2.388 137 C HA 0.527 4.987 4.460 -0.000 0.000 0.362 137 C C 0.547 175.421 174.990 -0.194 0.000 1.266 137 C CA -0.533 58.305 59.018 -0.299 0.000 2.028 137 C CB -0.010 27.537 27.740 -0.321 0.000 2.440 137 C HN 0.570 nan 8.230 nan 0.000 0.547 138 I N 3.200 123.676 120.570 -0.156 0.000 2.668 138 I HA 0.365 4.535 4.170 -0.000 0.000 0.276 138 I C 0.031 176.084 176.117 -0.106 0.000 1.139 138 I CA 0.511 61.743 61.300 -0.114 0.000 1.133 138 I CB 0.553 38.507 38.000 -0.076 0.000 1.327 138 I HN 0.728 nan 8.210 nan 0.000 0.520 139 T N 3.061 117.533 114.554 -0.135 0.000 3.087 139 T HA 0.316 4.666 4.350 -0.000 0.000 0.351 139 T C -1.468 173.121 174.700 -0.184 0.000 1.520 139 T CA -0.663 61.364 62.100 -0.121 0.000 1.111 139 T CB 1.385 70.206 68.868 -0.078 0.000 1.353 139 T HN 0.319 nan 8.240 nan 0.000 0.481 140 N N 4.082 122.676 118.700 -0.177 0.000 2.487 140 N HA 0.431 5.171 4.740 -0.000 0.000 0.292 140 N C -2.786 172.657 175.510 -0.111 0.000 1.108 140 N CA -1.473 51.439 53.050 -0.229 0.000 0.956 140 N CB 1.492 39.894 38.487 -0.142 0.000 1.176 140 N HN 0.412 nan 8.380 nan 0.000 0.484 141 P HA 0.057 nan 4.420 nan 0.000 0.269 141 P C 1.031 178.195 177.300 -0.228 0.000 1.263 141 P CA -0.354 62.705 63.100 -0.068 0.000 0.813 141 P CB 0.456 32.176 31.700 0.033 0.000 0.868 142 L N 4.371 125.230 121.223 -0.607 0.000 1.957 142 L HA -0.290 4.050 4.340 -0.000 0.000 0.228 142 L C 1.690 178.460 176.870 -0.167 0.000 1.086 142 L CA 2.160 56.763 54.840 -0.395 0.000 0.796 142 L CB -1.016 40.753 42.059 -0.484 0.000 0.900 142 L HN 0.343 nan 8.230 nan 0.000 0.439 143 D N -0.930 119.432 120.400 -0.065 0.000 2.170 143 D HA -0.208 4.432 4.640 -0.000 0.000 0.193 143 D C 2.181 178.490 176.300 0.015 0.000 1.004 143 D CA 1.996 56.011 54.000 0.025 0.000 0.860 143 D CB -0.281 40.570 40.800 0.086 0.000 0.931 143 D HN 0.364 nan 8.370 nan 0.000 0.448 144 V N 1.148 121.065 119.914 0.006 0.000 2.323 144 V HA -0.204 3.916 4.120 -0.000 0.000 0.244 144 V C 2.525 178.621 176.094 0.005 0.000 1.041 144 V CA 1.046 63.349 62.300 0.005 0.000 1.025 144 V CB -0.299 31.512 31.823 -0.021 0.000 0.656 144 V HN 0.148 nan 8.190 nan 0.000 0.451 145 M N -0.172 119.415 119.600 -0.022 0.000 2.108 145 M HA -0.138 4.342 4.480 -0.000 0.000 0.261 145 M C 2.288 178.597 176.300 0.015 0.000 1.066 145 M CA 1.632 56.950 55.300 0.030 0.000 1.107 145 M CB -1.286 31.299 32.600 -0.025 0.000 1.356 145 M HN 0.273 nan 8.290 nan 0.000 0.406 146 V N -0.478 119.368 119.914 -0.114 0.000 2.255 146 V HA -0.275 3.845 4.120 -0.000 0.000 0.247 146 V C 2.627 178.499 176.094 -0.369 0.000 1.051 146 V CA 2.229 64.373 62.300 -0.260 0.000 1.018 146 V CB -1.119 30.498 31.823 -0.344 0.000 0.641 146 V HN 0.497 nan 8.190 nan 0.000 0.445 147 S N -1.152 114.336 115.700 -0.353 0.000 2.383 147 S HA -0.288 4.182 4.470 -0.000 0.000 0.229 147 S C 2.087 176.697 174.600 0.017 0.000 1.030 147 S CA 1.982 60.063 58.200 -0.198 0.000 1.002 147 S CB -0.451 62.814 63.200 0.108 0.000 0.829 147 S HN 0.834 nan 8.310 nan 0.000 0.467 148 H N -0.021 119.025 119.070 -0.041 0.000 2.353 148 H HA -0.056 4.500 4.556 -0.000 0.000 0.300 148 H C 1.706 177.026 175.328 -0.014 0.000 1.090 148 H CA 2.135 58.178 56.048 -0.009 0.000 1.327 148 H CB -0.767 28.994 29.762 -0.001 0.000 1.383 148 H HN 0.522 nan 8.280 nan 0.000 0.508 149 F N 0.794 120.591 119.950 -0.256 0.000 2.113 149 F HA -0.145 4.382 4.527 -0.000 0.000 0.297 149 F C 2.708 178.358 175.800 -0.251 0.000 1.103 149 F CA 1.731 59.545 58.000 -0.309 0.000 1.248 149 F CB -0.275 38.582 39.000 -0.239 0.000 0.999 149 F HN 0.213 nan 8.300 nan 0.000 0.475 150 Q N 1.411 121.205 119.800 -0.009 0.000 2.124 150 Q HA -0.263 4.077 4.340 -0.000 0.000 0.202 150 Q C 2.207 178.132 176.000 -0.126 0.000 0.977 150 Q CA 1.894 57.671 55.803 -0.044 0.000 0.850 150 Q CB -0.434 28.332 28.738 0.046 0.000 0.901 150 Q HN 0.543 nan 8.270 nan 0.000 0.429 151 K N -0.060 120.284 120.400 -0.092 0.000 2.025 151 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 151 K C 2.125 178.619 176.600 -0.176 0.000 1.049 151 K CA 1.705 57.950 56.287 -0.070 0.000 0.933 151 K CB -0.061 32.452 32.500 0.022 0.000 0.714 151 K HN 0.187 nan 8.250 nan 0.000 0.438 152 V N -0.617 119.108 119.914 -0.316 0.000 2.346 152 V HA -0.135 3.985 4.120 -0.000 0.000 0.244 152 V C 2.306 178.146 176.094 -0.424 0.000 1.037 152 V CA 1.864 63.943 62.300 -0.368 0.000 1.029 152 V CB -0.843 30.685 31.823 -0.492 0.000 0.663 152 V HN 0.443 nan 8.190 nan 0.000 0.454 153 S N 1.070 116.395 115.700 -0.626 0.000 2.423 153 S HA 0.129 4.599 4.470 -0.000 0.000 0.231 153 S C 2.004 176.403 174.600 -0.335 0.000 1.014 153 S CA 1.421 59.262 58.200 -0.598 0.000 0.965 153 S CB -0.626 62.020 63.200 -0.923 0.000 0.785 153 S HN 1.985 nan 8.310 nan 0.000 0.495 154 G N 0.903 109.536 108.800 -0.277 0.000 2.168 154 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.263 154 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.263 154 G C 0.029 174.817 174.900 -0.186 0.000 0.977 154 G CA 0.474 45.452 45.100 -0.203 0.000 0.659 154 G HN 0.592 nan 8.290 nan 0.000 0.533 155 L N 1.734 122.855 121.223 -0.169 0.000 2.452 155 L HA 0.321 4.661 4.340 -0.000 0.000 0.267 155 L C -1.131 175.638 176.870 -0.169 0.000 1.188 155 L CA -1.821 52.952 54.840 -0.111 0.000 0.821 155 L CB 0.094 42.139 42.059 -0.023 0.000 1.102 155 L HN -0.009 nan 8.230 nan 0.000 0.470 156 P HA -0.057 nan 4.420 nan 0.000 0.265 156 P C 0.329 177.536 177.300 -0.155 0.000 1.193 156 P CA 0.065 63.053 63.100 -0.187 0.000 0.765 156 P CB 0.382 32.052 31.700 -0.051 0.000 0.823 157 H N 3.542 122.563 119.070 -0.082 0.000 2.292 157 H HA -0.197 4.359 4.556 -0.000 0.000 0.292 157 H C 1.768 177.159 175.328 0.105 0.000 1.100 157 H CA 2.226 58.231 56.048 -0.072 0.000 1.238 157 H CB -0.885 28.503 29.762 -0.623 0.000 1.355 157 H HN 0.596 nan 8.280 nan 0.000 0.484 158 N N 1.529 120.346 118.700 0.194 0.000 2.430 158 N HA -0.146 4.593 4.740 -0.000 0.000 0.186 158 N C 1.028 176.717 175.510 0.299 0.000 1.032 158 N CA 0.901 54.084 53.050 0.221 0.000 0.893 158 N CB -0.102 38.482 38.487 0.162 0.000 0.957 158 N HN 0.227 nan 8.380 nan 0.000 0.442 159 K N 0.532 121.079 120.400 0.246 0.000 2.397 159 K HA 0.268 4.588 4.320 -0.000 0.000 0.202 159 K C -0.408 176.229 176.600 0.060 0.000 1.022 159 K CA -0.138 56.316 56.287 0.278 0.000 1.141 159 K CB 0.913 33.512 32.500 0.164 0.000 0.857 159 K HN 0.058 nan 8.250 nan 0.000 0.514 160 V N 1.161 121.134 119.914 0.098 0.000 2.638 160 V HA 0.423 4.543 4.120 -0.000 0.000 0.306 160 V C -0.141 175.983 176.094 0.051 0.000 1.052 160 V CA -1.107 61.155 62.300 -0.062 0.000 0.885 160 V CB 1.986 33.829 31.823 0.033 0.000 0.999 160 V HN 0.381 nan 8.190 nan 0.000 0.424 161 C N 1.638 120.833 119.300 -0.176 0.000 3.321 161 C HA 1.010 5.470 4.460 -0.000 0.000 0.329 161 C C 0.156 175.059 174.990 -0.146 0.000 1.394 161 C CA -0.236 58.765 59.018 -0.027 0.000 1.291 161 C CB 1.311 29.095 27.740 0.073 0.000 1.606 161 C HN 1.231 nan 8.230 nan 0.000 0.463 162 G N 0.650 109.414 108.800 -0.061 0.000 2.473 162 G HA2 0.650 4.610 3.960 -0.000 0.000 0.321 162 G HA3 0.650 4.610 3.960 -0.000 0.000 0.321 162 G C -0.979 173.886 174.900 -0.059 0.000 1.200 162 G CA -0.534 44.506 45.100 -0.100 0.000 0.963 162 G HN 0.955 nan 8.290 nan 0.000 0.483 163 M N 2.078 121.633 119.600 -0.075 0.000 2.061 163 M HA 0.609 5.089 4.480 -0.000 0.000 0.346 163 M C 0.149 176.430 176.300 -0.031 0.000 1.112 163 M CA -0.598 54.680 55.300 -0.037 0.000 1.021 163 M CB 0.601 33.179 32.600 -0.037 0.000 1.530 163 M HN 0.756 nan 8.290 nan 0.000 0.437 164 A N 4.023 126.840 122.820 -0.005 0.000 1.429 164 A HA 0.299 4.619 4.320 -0.000 0.000 0.212 164 A C 1.375 178.974 177.584 0.025 0.000 1.863 164 A CA 0.570 52.613 52.037 0.009 0.000 1.494 164 A CB -1.079 17.927 19.000 0.010 0.000 1.413 164 A HN 0.715 nan 8.150 nan 0.000 0.338 165 G N 0.631 109.445 108.800 0.023 0.000 2.553 165 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.218 165 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.218 165 G C 1.510 176.433 174.900 0.037 0.000 1.195 165 G CA 2.164 47.281 45.100 0.027 0.000 0.779 165 G HN 0.647 nan 8.290 nan 0.000 0.577 166 V N 0.738 120.676 119.914 0.040 0.000 2.332 166 V HA -0.180 3.940 4.120 -0.000 0.000 0.248 166 V C 2.722 178.838 176.094 0.037 0.000 1.055 166 V CA 1.865 64.191 62.300 0.043 0.000 1.038 166 V CB -0.526 31.323 31.823 0.044 0.000 0.651 166 V HN 0.379 nan 8.190 nan 0.000 0.450 167 L N 0.297 121.541 121.223 0.035 0.000 2.017 167 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 167 L C 2.085 178.973 176.870 0.029 0.000 1.073 167 L CA 2.125 56.985 54.840 0.033 0.000 0.745 167 L CB -0.897 41.188 42.059 0.042 0.000 0.894 167 L HN 0.304 nan 8.230 nan 0.000 0.432 168 D N -1.102 119.322 120.400 0.039 0.000 2.224 168 D HA -0.087 4.553 4.640 -0.000 0.000 0.205 168 D C 2.201 178.538 176.300 0.062 0.000 0.965 168 D CA 1.254 55.279 54.000 0.042 0.000 0.852 168 D CB 0.158 40.975 40.800 0.028 0.000 0.947 168 D HN 0.361 nan 8.370 nan 0.000 0.494 169 S N 0.159 115.905 115.700 0.076 0.000 2.387 169 S HA -0.057 4.413 4.470 -0.000 0.000 0.226 169 S C 2.210 176.878 174.600 0.115 0.000 1.026 169 S CA 0.492 58.782 58.200 0.150 0.000 0.972 169 S CB 0.085 63.356 63.200 0.118 0.000 0.814 169 S HN 0.136 nan 8.310 nan 0.000 0.477 170 S N 1.746 117.465 115.700 0.032 0.000 2.343 170 S HA -0.073 4.397 4.470 -0.000 0.000 0.219 170 S C 1.968 176.487 174.600 -0.136 0.000 1.033 170 S CA 1.088 59.269 58.200 -0.032 0.000 1.014 170 S CB -0.238 62.942 63.200 -0.033 0.000 0.915 170 S HN 0.409 nan 8.310 nan 0.000 0.435 171 R N -0.095 120.279 120.500 -0.209 0.000 2.103 171 R HA -0.110 4.230 4.340 -0.000 0.000 0.242 171 R C 2.084 177.990 176.300 -0.657 0.000 1.142 171 R CA 1.602 57.345 56.100 -0.596 0.000 0.960 171 R CB -0.499 29.524 30.300 -0.462 0.000 0.858 171 R HN 0.339 nan 8.270 nan 0.000 0.439 172 F N 1.722 121.483 119.950 -0.314 0.000 2.046 172 F HA -0.188 4.339 4.527 -0.000 0.000 0.297 172 F C 2.104 177.865 175.800 -0.066 0.000 1.123 172 F CA 1.603 59.549 58.000 -0.090 0.000 1.199 172 F CB -0.314 38.692 39.000 0.010 0.000 0.972 172 F HN -0.165 nan 8.300 nan 0.000 0.474 173 R N -0.692 119.753 120.500 -0.091 0.000 2.127 173 R HA -0.131 4.209 4.340 -0.000 0.000 0.238 173 R C 2.070 178.297 176.300 -0.121 0.000 1.134 173 R CA 1.844 57.856 56.100 -0.147 0.000 0.975 173 R CB -0.912 29.353 30.300 -0.058 0.000 0.865 173 R HN 0.306 nan 8.270 nan 0.000 0.447 174 T N 1.067 115.506 114.554 -0.191 0.000 2.614 174 T HA -0.115 4.235 4.350 -0.000 0.000 0.263 174 T C 1.447 176.131 174.700 -0.026 0.000 1.055 174 T CA 1.398 63.394 62.100 -0.173 0.000 1.162 174 T CB -0.336 68.325 68.868 -0.345 0.000 0.863 174 T HN 0.046 nan 8.240 nan 0.000 0.414 175 F N 1.221 121.168 119.950 -0.006 0.000 2.154 175 F HA -0.032 4.495 4.527 -0.000 0.000 0.301 175 F C 2.226 178.033 175.800 0.012 0.000 1.087 175 F CA 0.012 58.026 58.000 0.023 0.000 1.274 175 F CB -1.297 37.733 39.000 0.051 0.000 1.009 175 F HN 0.171 nan 8.300 nan 0.000 0.485 176 I N -0.203 120.438 120.570 0.118 0.000 2.163 176 I HA -0.280 3.890 4.170 -0.000 0.000 0.240 176 I C 2.650 178.862 176.117 0.158 0.000 1.081 176 I CA 1.278 62.613 61.300 0.059 0.000 1.353 176 I CB -0.848 37.124 38.000 -0.047 0.000 1.054 176 I HN 0.084 nan 8.210 nan 0.000 0.407 177 A N 0.209 123.112 122.820 0.139 0.000 1.978 177 A HA -0.309 4.011 4.320 -0.000 0.000 0.220 177 A C 2.207 179.868 177.584 0.128 0.000 1.170 177 A CA 2.077 54.208 52.037 0.157 0.000 0.636 177 A CB -0.660 18.387 19.000 0.079 0.000 0.810 177 A HN 0.471 nan 8.150 nan 0.000 0.448 178 Q N -0.601 119.266 119.800 0.112 0.000 2.170 178 Q HA -0.212 4.128 4.340 -0.000 0.000 0.203 178 Q C 1.905 177.920 176.000 0.025 0.000 0.976 178 Q CA 2.164 58.020 55.803 0.089 0.000 0.858 178 Q CB -0.550 28.282 28.738 0.155 0.000 0.907 178 Q HN 0.830 nan 8.270 nan 0.000 0.433 179 H N -1.087 117.917 119.070 -0.111 0.000 2.372 179 H HA -0.046 4.510 4.556 -0.000 0.000 0.301 179 H C 0.732 175.843 175.328 -0.361 0.000 1.065 179 H CA 1.335 57.205 56.048 -0.296 0.000 1.364 179 H CB -0.003 29.456 29.762 -0.505 0.000 1.406 179 H HN 0.361 nan 8.280 nan 0.000 0.521 180 F N 0.381 120.339 119.950 0.014 0.000 2.789 180 F HA 0.218 4.745 4.527 0.000 0.000 0.300 180 F C 1.772 177.512 175.800 -0.099 0.000 1.132 180 F CA 0.762 58.709 58.000 -0.089 0.000 1.404 180 F CB -0.068 38.855 39.000 -0.129 0.000 1.114 180 F HN 0.300 nan 8.300 nan 0.000 0.584 181 G N 1.532 110.370 108.800 0.063 0.000 2.314 181 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.292 181 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.292 181 G C -0.211 174.722 174.900 0.055 0.000 1.059 181 G CA 0.250 45.368 45.100 0.029 0.000 0.982 181 G HN 0.556 nan 8.290 nan 0.000 0.505 182 V N -2.969 116.995 119.914 0.083 0.000 3.040 182 V HA 0.828 4.948 4.120 -0.000 0.000 0.312 182 V C 0.322 176.445 176.094 0.049 0.000 1.115 182 V CA -1.524 60.813 62.300 0.061 0.000 0.998 182 V CB 1.966 33.828 31.823 0.065 0.000 1.042 182 V HN 0.544 nan 8.190 nan 0.000 0.433 183 N N 2.001 120.719 118.700 0.030 0.000 2.434 183 N HA 0.239 4.979 4.740 -0.000 0.000 0.268 183 N C 1.185 176.708 175.510 0.022 0.000 1.256 183 N CA 0.766 53.828 53.050 0.020 0.000 0.914 183 N CB 1.416 39.910 38.487 0.012 0.000 1.088 183 N HN 1.078 nan 8.380 nan 0.000 0.478 184 A N 3.294 126.124 122.820 0.017 0.000 1.997 184 A HA -0.186 4.134 4.320 -0.000 0.000 0.221 184 A C 2.132 179.718 177.584 0.004 0.000 1.172 184 A CA 1.939 53.982 52.037 0.009 0.000 0.645 184 A CB -0.746 18.248 19.000 -0.009 0.000 0.813 184 A HN 0.719 nan 8.150 nan 0.000 0.454 185 S N -0.120 115.582 115.700 0.004 0.000 2.469 185 S HA -0.080 4.390 4.470 -0.000 0.000 0.238 185 S C 0.654 175.258 174.600 0.006 0.000 0.998 185 S CA 1.065 59.267 58.200 0.004 0.000 0.957 185 S CB -0.203 62.999 63.200 0.003 0.000 0.764 185 S HN 0.582 nan 8.310 nan 0.000 0.514 186 D N 1.453 121.857 120.400 0.008 0.000 2.427 186 D HA 0.145 4.785 4.640 -0.000 0.000 0.224 186 D C -0.131 176.174 176.300 0.009 0.000 1.157 186 D CA 0.168 54.173 54.000 0.008 0.000 0.828 186 D CB 0.616 41.420 40.800 0.007 0.000 0.974 186 D HN 0.319 nan 8.370 nan 0.000 0.498 187 V N -1.609 118.310 119.914 0.009 0.000 2.443 187 V HA 0.522 4.642 4.120 -0.000 0.000 0.293 187 V C -0.149 175.946 176.094 0.001 0.000 1.021 187 V CA -0.857 61.449 62.300 0.009 0.000 0.848 187 V CB 1.892 33.727 31.823 0.019 0.000 0.998 187 V HN -0.102 nan 8.190 nan 0.000 0.424 188 S N 4.225 119.928 115.700 0.005 0.000 2.513 188 S HA 0.854 5.324 4.470 -0.000 0.000 0.276 188 S C 0.000 174.613 174.600 0.021 0.000 1.254 188 S CA 0.395 58.606 58.200 0.018 0.000 1.053 188 S CB 0.586 63.799 63.200 0.021 0.000 0.958 188 S HN 2.364 nan 8.310 nan 0.000 0.491 189 A N 5.192 128.047 122.820 0.058 0.000 2.530 189 A HA 0.521 4.841 4.320 -0.000 0.000 0.297 189 A C -1.008 176.739 177.584 0.272 0.000 1.059 189 A CA -0.946 51.172 52.037 0.135 0.000 0.782 189 A CB 0.867 19.794 19.000 -0.121 0.000 1.301 189 A HN 0.751 nan 8.150 nan 0.000 0.394 190 N N 0.077 118.963 118.700 0.311 0.000 2.459 190 N HA 0.699 5.439 4.740 -0.000 0.000 0.288 190 N C -1.051 174.560 175.510 0.169 0.000 1.186 190 N CA -0.401 52.778 53.050 0.216 0.000 0.917 190 N CB 2.224 40.795 38.487 0.139 0.000 1.219 190 N HN 0.421 nan 8.380 nan 0.000 0.525 191 V N 2.146 122.094 119.914 0.056 0.000 2.658 191 V HA 0.226 4.346 4.120 -0.000 0.000 0.259 191 V C 0.451 176.525 176.094 -0.033 0.000 0.933 191 V CA -0.565 61.697 62.300 -0.064 0.000 0.871 191 V CB 0.323 32.085 31.823 -0.102 0.000 1.062 191 V HN 0.567 nan 8.190 nan 0.000 0.479 192 I N 0.929 121.484 120.570 -0.025 0.000 3.468 192 I HA 1.003 5.173 4.170 -0.000 0.000 0.299 192 I C 0.857 176.943 176.117 -0.052 0.000 1.141 192 I CA 0.401 61.675 61.300 -0.042 0.000 0.950 192 I CB 1.013 38.981 38.000 -0.053 0.000 1.522 192 I HN 0.749 nan 8.210 nan 0.000 0.699 193 G N 0.154 108.909 108.800 -0.074 0.000 2.627 193 G HA2 0.079 4.039 3.960 -0.000 0.000 0.214 193 G HA3 0.079 4.039 3.960 -0.000 0.000 0.214 193 G C -0.079 174.803 174.900 -0.030 0.000 1.331 193 G CA -0.445 44.621 45.100 -0.056 0.000 0.891 193 G HN 1.318 nan 8.290 nan 0.000 0.539 194 G N -0.589 108.198 108.800 -0.021 0.000 2.588 194 G HA2 0.621 4.581 3.960 -0.000 0.000 0.278 194 G HA3 0.621 4.581 3.960 -0.000 0.000 0.278 194 G C 0.540 175.455 174.900 0.025 0.000 1.307 194 G CA 0.562 45.676 45.100 0.024 0.000 1.016 194 G HN 1.486 nan 8.290 nan 0.000 0.503 195 H N -1.299 117.732 119.070 -0.066 0.000 2.490 195 H HA 0.565 5.121 4.556 -0.000 0.000 0.354 195 H C 1.170 176.432 175.328 -0.109 0.000 1.365 195 H CA -0.058 55.941 56.048 -0.082 0.000 1.413 195 H CB -0.143 29.564 29.762 -0.092 0.000 1.631 195 H HN 1.304 nan 8.280 nan 0.000 0.607 196 G N 0.546 109.229 108.800 -0.194 0.000 2.614 196 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.303 196 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.303 196 G C 0.369 175.143 174.900 -0.209 0.000 1.270 196 G CA 0.943 45.848 45.100 -0.324 0.000 0.988 196 G HN 0.707 nan 8.290 nan 0.000 0.551 197 D N 1.105 121.381 120.400 -0.208 0.000 2.384 197 D HA 0.188 4.828 4.640 -0.000 0.000 0.222 197 D C 2.257 178.495 176.300 -0.104 0.000 0.976 197 D CA 1.592 55.534 54.000 -0.096 0.000 0.915 197 D CB -0.518 40.238 40.800 -0.074 0.000 0.896 197 D HN 0.714 nan 8.370 nan 0.000 0.523 198 G N -0.272 108.427 108.800 -0.168 0.000 2.650 198 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.214 198 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.214 198 G C 0.646 175.495 174.900 -0.084 0.000 1.136 198 G CA -0.323 44.699 45.100 -0.131 0.000 0.789 198 G HN 0.185 nan 8.290 nan 0.000 0.536 199 M N 0.949 120.504 119.600 -0.076 0.000 2.240 199 M HA 0.073 4.553 4.480 -0.000 0.000 0.346 199 M C -0.538 175.722 176.300 -0.066 0.000 1.236 199 M CA 0.707 55.972 55.300 -0.059 0.000 0.986 199 M CB 1.036 33.611 32.600 -0.043 0.000 1.786 199 M HN -0.140 nan 8.290 nan 0.000 0.457 200 V N 6.104 125.971 119.914 -0.079 0.000 2.467 200 V HA 0.226 4.346 4.120 -0.000 0.000 0.260 200 V C -2.200 173.821 176.094 -0.122 0.000 0.963 200 V CA -1.238 61.017 62.300 -0.074 0.000 0.856 200 V CB 0.775 32.580 31.823 -0.030 0.000 1.087 200 V HN 0.664 nan 8.190 nan 0.000 0.467 201 P HA 0.163 nan 4.420 nan 0.000 0.269 201 P C 0.164 177.352 177.300 -0.186 0.000 1.263 201 P CA 0.265 63.068 63.100 -0.495 0.000 0.813 201 P CB 1.173 32.153 31.700 -1.201 0.000 0.868 202 A N 3.935 126.755 122.820 -0.001 0.000 2.770 202 A HA 0.128 4.448 4.320 -0.000 0.000 0.292 202 A C 1.700 179.418 177.584 0.223 0.000 1.604 202 A CA 0.110 52.214 52.037 0.110 0.000 1.271 202 A CB -0.994 18.081 19.000 0.124 0.000 1.075 202 A HN 0.613 nan 8.150 nan 0.000 0.573 203 T N -0.703 113.985 114.554 0.223 0.000 3.052 203 T HA -0.146 4.204 4.350 -0.000 0.000 0.270 203 T C 1.460 176.268 174.700 0.181 0.000 1.147 203 T CA 1.551 63.821 62.100 0.282 0.000 1.089 203 T CB -0.495 68.506 68.868 0.222 0.000 0.875 203 T HN 0.933 nan 8.240 nan 0.000 0.541 204 S N 0.748 116.531 115.700 0.138 0.000 2.548 204 S HA 0.097 4.567 4.470 -0.000 0.000 0.215 204 S C 2.015 176.666 174.600 0.085 0.000 0.976 204 S CA 0.283 58.538 58.200 0.092 0.000 0.908 204 S CB -0.203 63.037 63.200 0.067 0.000 0.781 204 S HN 0.692 nan 8.310 nan 0.000 0.519 205 S N 0.617 116.389 115.700 0.121 0.000 2.492 205 S HA 0.235 4.705 4.470 -0.000 0.000 0.218 205 S C 0.651 175.308 174.600 0.095 0.000 1.016 205 S CA 0.095 58.358 58.200 0.105 0.000 0.916 205 S CB -0.697 62.581 63.200 0.131 0.000 0.791 205 S HN 0.393 nan 8.310 nan 0.000 0.513 206 V N 2.400 122.387 119.914 0.122 0.000 2.901 206 V HA 0.439 4.559 4.120 -0.000 0.000 0.307 206 V C -0.552 175.564 176.094 0.036 0.000 1.084 206 V CA 0.674 63.016 62.300 0.069 0.000 1.184 206 V CB 0.955 32.811 31.823 0.055 0.000 0.941 206 V HN 0.589 nan 8.190 nan 0.000 0.493 207 S N 3.178 118.890 115.700 0.020 0.000 2.570 207 S HA 0.366 4.836 4.470 -0.000 0.000 0.286 207 S C -0.127 174.476 174.600 0.006 0.000 1.143 207 S CA -0.219 57.971 58.200 -0.016 0.000 0.921 207 S CB 1.845 65.019 63.200 -0.044 0.000 1.108 207 S HN 0.579 nan 8.310 nan 0.000 0.456 208 V N 1.990 121.920 119.914 0.025 0.000 3.635 208 V HA 0.146 4.266 4.120 -0.000 0.000 0.266 208 V C -1.555 174.548 176.094 0.015 0.000 1.316 208 V CA 0.131 62.443 62.300 0.020 0.000 1.060 208 V CB -0.741 31.023 31.823 -0.098 0.000 0.820 208 V HN 0.504 nan 8.190 nan 0.000 0.447 209 P HA 0.110 nan 4.420 nan 0.000 0.338 209 P C 1.426 178.499 177.300 -0.377 0.000 1.428 209 P CA 1.253 64.179 63.100 -0.290 0.000 0.867 209 P CB -0.080 31.509 31.700 -0.184 0.000 2.125 210 S N -1.862 113.836 115.700 -0.004 0.000 2.338 210 S HA -0.363 4.107 4.470 -0.000 0.000 0.243 210 S C 2.005 176.600 174.600 -0.010 0.000 1.354 210 S CA 2.224 60.431 58.200 0.011 0.000 1.754 210 S CB -2.622 60.574 63.200 -0.007 0.000 2.425 210 S HN 0.415 nan 8.310 nan 0.000 0.669 211 S N 0.328 115.956 115.700 -0.119 0.000 2.423 211 S HA 0.135 4.605 4.470 -0.000 0.000 0.231 211 S C 1.358 175.943 174.600 -0.025 0.000 1.014 211 S CA 1.106 59.222 58.200 -0.140 0.000 0.965 211 S CB -0.670 62.354 63.200 -0.293 0.000 0.785 211 S HN 0.700 nan 8.310 nan 0.000 0.495 212 F N 0.789 120.766 119.950 0.045 0.000 2.259 212 F HA 0.030 4.557 4.527 -0.000 0.000 0.298 212 F C 2.051 177.918 175.800 0.111 0.000 1.088 212 F CA 0.092 58.151 58.000 0.099 0.000 1.358 212 F CB -0.032 39.081 39.000 0.187 0.000 1.040 212 F HN 0.249 nan 8.300 nan 0.000 0.505 213 I N 0.770 121.496 120.570 0.261 0.000 2.163 213 I HA -0.253 3.917 4.170 -0.000 0.000 0.240 213 I C 2.082 178.275 176.117 0.126 0.000 1.081 213 I CA 1.614 63.013 61.300 0.164 0.000 1.353 213 I CB -1.159 36.908 38.000 0.111 0.000 1.054 213 I HN 0.138 nan 8.210 nan 0.000 0.407 214 K N 0.604 121.065 120.400 0.102 0.000 2.103 214 K HA -0.198 4.122 4.320 -0.000 0.000 0.207 214 K C 1.924 178.577 176.600 0.089 0.000 1.048 214 K CA 1.195 57.526 56.287 0.074 0.000 0.930 214 K CB -0.218 32.310 32.500 0.046 0.000 0.716 214 K HN 0.452 nan 8.250 nan 0.000 0.444 215 Q N 0.247 120.126 119.800 0.131 0.000 2.472 215 Q HA 0.037 4.377 4.340 -0.000 0.000 0.208 215 Q C 0.597 176.676 176.000 0.133 0.000 0.958 215 Q CA 0.262 56.150 55.803 0.142 0.000 0.932 215 Q CB 0.204 29.072 28.738 0.217 0.000 1.007 215 Q HN 0.429 nan 8.270 nan 0.000 0.508 219 I N -1.953 118.719 120.570 0.170 0.000 2.722 219 I HA 0.549 4.719 4.170 -0.000 0.000 0.292 219 I C -0.256 175.889 176.117 0.046 0.000 1.267 219 I CA -0.490 60.838 61.300 0.047 0.000 1.036 219 I CB 2.198 40.149 38.000 -0.082 0.000 1.281 219 I HN -0.036 nan 8.210 nan 0.000 0.423 220 T N 0.384 114.944 114.554 0.008 0.000 2.882 220 T HA 0.238 4.588 4.350 -0.000 0.000 0.287 220 T C 0.685 175.389 174.700 0.006 0.000 0.992 220 T CA -0.334 61.778 62.100 0.020 0.000 1.076 220 T CB 1.940 70.819 68.868 0.018 0.000 0.961 220 T HN 0.796 nan 8.240 nan 0.000 0.490 221 Q N 0.479 120.294 119.800 0.025 0.000 2.376 221 Q HA -0.164 4.176 4.340 -0.000 0.000 0.211 221 Q C 1.901 177.911 176.000 0.017 0.000 0.986 221 Q CA 1.539 57.358 55.803 0.028 0.000 0.886 221 Q CB -0.213 28.546 28.738 0.034 0.000 0.927 221 Q HN 0.836 nan 8.270 nan 0.000 0.457 222 E N -0.558 119.646 120.200 0.007 0.000 2.385 222 E HA -0.030 4.320 4.350 -0.000 0.000 0.194 222 E C -0.029 176.564 176.600 -0.011 0.000 1.013 222 E CA 0.118 56.519 56.400 0.002 0.000 0.866 222 E CB 0.284 29.985 29.700 0.002 0.000 0.832 222 E HN 0.522 nan 8.360 nan 0.000 0.500 226 D N 2.187 122.616 120.400 0.048 0.000 2.221 226 D HA -0.225 4.415 4.640 -0.000 0.000 0.204 226 D C 1.728 178.057 176.300 0.050 0.000 0.982 226 D CA 2.066 56.097 54.000 0.052 0.000 0.857 226 D CB 0.034 40.852 40.800 0.030 0.000 0.934 226 D HN 0.514 nan 8.370 nan 0.000 0.475 227 E N 1.369 121.585 120.200 0.026 0.000 2.047 227 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 227 E C 2.068 178.704 176.600 0.060 0.000 0.987 227 E CA 0.810 57.212 56.400 0.002 0.000 0.799 227 E CB -0.325 29.353 29.700 -0.036 0.000 0.752 227 E HN 0.078 nan 8.360 nan 0.000 0.449 228 I N 0.922 121.561 120.570 0.114 0.000 2.099 228 I HA -0.218 3.952 4.170 -0.000 0.000 0.239 228 I C 2.517 178.852 176.117 0.363 0.000 1.066 228 I CA 1.006 62.461 61.300 0.258 0.000 1.324 228 I CB -1.446 36.711 38.000 0.261 0.000 1.037 228 I HN 0.101 nan 8.210 nan 0.000 0.401 229 V N 0.720 120.822 119.914 0.314 0.000 2.380 229 V HA -0.333 3.787 4.120 -0.000 0.000 0.251 229 V C 2.828 179.010 176.094 0.147 0.000 1.063 229 V CA 2.013 64.438 62.300 0.208 0.000 1.055 229 V CB -0.832 31.068 31.823 0.129 0.000 0.657 229 V HN 0.653 nan 8.190 nan 0.000 0.455 230 C N -0.900 118.480 119.300 0.133 0.000 2.467 230 C HA -0.111 4.349 4.460 -0.000 0.000 0.279 230 C C 2.658 177.736 174.990 0.146 0.000 1.347 230 C CA 1.050 60.130 59.018 0.102 0.000 1.748 230 C CB -1.218 26.551 27.740 0.047 0.000 1.977 230 C HN 0.752 nan 8.230 nan 0.000 0.501 231 H N -0.172 118.906 119.070 0.013 0.000 2.357 231 H HA -0.101 4.455 4.556 -0.000 0.000 0.301 231 H C 2.186 177.615 175.328 0.168 0.000 1.082 231 H CA 1.708 57.696 56.048 -0.099 0.000 1.342 231 H CB 0.097 29.572 29.762 -0.479 0.000 1.389 231 H HN 0.448 nan 8.280 nan 0.000 0.511 232 T N 0.454 115.273 114.554 0.442 0.000 2.720 232 T HA -0.130 4.220 4.350 -0.000 0.000 0.268 232 T C 1.931 176.804 174.700 0.288 0.000 1.037 232 T CA 1.311 63.668 62.100 0.430 0.000 1.144 232 T CB -0.115 68.922 68.868 0.282 0.000 0.864 232 T HN 0.404 nan 8.240 nan 0.000 0.444 233 R N 0.288 120.926 120.500 0.230 0.000 2.189 233 R HA 0.113 4.453 4.340 -0.000 0.000 0.218 233 R C 1.605 178.146 176.300 0.400 0.000 1.074 233 R CA 0.699 56.946 56.100 0.245 0.000 0.991 233 R CB -0.023 30.375 30.300 0.162 0.000 0.883 233 R HN 0.357 nan 8.270 nan 0.000 0.457 234 I N -0.393 120.344 120.570 0.278 0.000 3.941 234 I HA 0.154 4.324 4.170 -0.000 0.000 0.321 234 I C 2.134 178.250 176.117 -0.002 0.000 1.284 234 I CA 0.142 61.489 61.300 0.078 0.000 1.226 234 I CB -0.964 37.021 38.000 -0.026 0.000 1.045 234 I HN -0.024 nan 8.210 nan 0.000 0.420 235 A N 2.073 125.032 122.820 0.233 0.000 1.915 235 A HA -0.274 4.046 4.320 -0.000 0.000 0.220 235 A C 2.142 179.817 177.584 0.151 0.000 1.198 235 A CA 2.594 54.777 52.037 0.244 0.000 0.647 235 A CB -1.493 17.720 19.000 0.355 0.000 0.825 235 A HN 0.695 nan 8.150 nan 0.000 0.456 236 W N 0.305 121.679 121.300 0.123 0.000 2.321 236 W HA -0.181 4.479 4.660 -0.000 0.000 0.306 236 W C 1.675 178.249 176.519 0.091 0.000 1.217 236 W CA 1.817 59.220 57.345 0.096 0.000 1.257 236 W CB -0.274 29.235 29.460 0.081 0.000 1.145 236 W HN 0.104 nan 8.180 nan 0.000 0.509 237 K N 1.116 120.686 120.400 -1.383 0.000 2.062 237 K HA -0.190 4.130 4.320 -0.000 0.000 0.205 237 K C 2.046 178.382 176.600 -0.439 0.000 1.051 237 K CA 1.896 57.478 56.287 -1.176 0.000 0.941 237 K CB -0.787 30.877 32.500 -1.394 0.000 0.719 237 K HN 0.534 nan 8.250 nan 0.000 0.440 238 E N 0.360 120.389 120.200 -0.285 0.000 2.097 238 E HA -0.139 4.211 4.350 -0.000 0.000 0.196 238 E C 0.935 177.509 176.600 -0.043 0.000 1.000 238 E CA 1.011 57.348 56.400 -0.104 0.000 0.804 238 E CB 0.192 29.900 29.700 0.013 0.000 0.740 238 E HN -0.053 nan 8.360 nan 0.000 0.454 239 V N 2.524 122.430 119.914 -0.014 0.000 3.513 239 V HA -0.105 4.015 4.120 -0.000 0.000 0.311 239 V C 0.538 176.654 176.094 0.037 0.000 1.218 239 V CA 0.879 63.202 62.300 0.038 0.000 1.266 239 V CB -0.974 30.898 31.823 0.083 0.000 1.074 239 V HN 0.329 nan 8.190 nan 0.000 0.421 240 D N 1.174 121.559 120.400 -0.025 0.000 6.315 240 D HA -0.352 4.288 4.640 -0.000 0.000 0.202 240 D C 1.470 177.774 176.300 0.007 0.000 2.056 240 D CA 2.554 56.544 54.000 -0.017 0.000 0.528 240 D CB -0.331 40.439 40.800 -0.050 0.000 0.387 240 D HN 0.617 nan 8.370 nan 0.000 1.135 241 N N -0.081 118.628 118.700 0.015 0.000 2.250 241 N HA 0.071 4.811 4.740 -0.000 0.000 0.181 241 N C 1.644 177.184 175.510 0.050 0.000 1.017 241 N CA 0.467 53.534 53.050 0.028 0.000 0.866 241 N CB -0.003 38.501 38.487 0.028 0.000 0.985 241 N HN 0.279 nan 8.380 nan 0.000 0.429 242 L N -0.013 121.253 121.223 0.072 0.000 2.460 242 L HA -0.025 4.315 4.340 -0.000 0.000 0.166 242 L C 1.417 178.334 176.870 0.078 0.000 1.296 242 L CA 1.197 56.097 54.840 0.100 0.000 2.800 242 L CB -0.805 41.343 42.059 0.147 0.000 2.761 242 L HN 0.418 nan 8.230 nan 0.000 0.936 243 T N -4.267 110.322 114.554 0.059 0.000 7.578 243 T HA -0.169 4.181 4.350 -0.000 0.000 0.299 243 T C 0.127 174.858 174.700 0.052 0.000 2.097 243 T CA 0.717 62.845 62.100 0.047 0.000 3.248 243 T CB -2.259 66.629 68.868 0.033 0.000 2.014 243 T HN 1.174 nan 8.240 nan 0.000 1.198 244 G N -0.444 108.405 108.800 0.082 0.000 2.588 244 G HA2 0.678 4.638 3.960 -0.000 0.000 0.281 244 G HA3 0.678 4.638 3.960 -0.000 0.000 0.281 244 G C -0.529 174.458 174.900 0.145 0.000 1.223 244 G CA 0.464 45.621 45.100 0.094 0.000 0.871 244 G HN 1.406 nan 8.290 nan 0.000 0.492 245 T N -2.287 112.373 114.554 0.177 0.000 2.888 245 T HA 0.788 5.138 4.350 -0.000 0.000 0.288 245 T C 0.597 175.462 174.700 0.275 0.000 1.063 245 T CA 0.367 62.599 62.100 0.221 0.000 1.010 245 T CB 1.304 70.302 68.868 0.215 0.000 1.214 245 T HN 1.914 nan 8.240 nan 0.000 0.533 246 A N 0.505 123.462 122.820 0.229 0.000 2.536 246 A HA 0.486 4.806 4.320 -0.000 0.000 0.234 246 A C 0.330 178.045 177.584 0.218 0.000 1.076 246 A CA 0.599 52.731 52.037 0.159 0.000 0.769 246 A CB -0.663 18.417 19.000 0.133 0.000 1.020 246 A HN 1.610 nan 8.150 nan 0.000 0.508 247 Y N -3.553 116.760 120.300 0.022 0.000 2.493 247 Y HA 0.236 4.786 4.550 -0.000 0.000 0.295 247 Y C 1.159 177.004 175.900 -0.092 0.000 0.999 247 Y CA -0.171 57.880 58.100 -0.082 0.000 1.010 247 Y CB -0.420 37.922 38.460 -0.198 0.000 1.402 247 Y HN 0.348 nan 8.280 nan 0.000 0.586 248 F N 2.121 121.910 119.950 -0.268 0.000 2.084 248 F HA -0.003 4.524 4.527 -0.000 0.000 0.296 248 F C 2.730 178.516 175.800 -0.023 0.000 1.111 248 F CA 2.182 60.113 58.000 -0.116 0.000 1.224 248 F CB -0.473 38.399 39.000 -0.214 0.000 0.991 248 F HN 0.242 nan 8.300 nan 0.000 0.471 249 A N 0.048 122.962 122.820 0.156 0.000 1.873 249 A HA -0.083 4.237 4.320 -0.000 0.000 0.215 249 A C -0.255 177.378 177.584 0.083 0.000 1.186 249 A CA 1.456 53.550 52.037 0.096 0.000 0.616 249 A CB -1.965 17.071 19.000 0.060 0.000 0.823 249 A HN 0.201 nan 8.150 nan 0.000 0.442 250 P HA -0.195 nan 4.420 nan 0.000 0.214 250 P C 1.848 179.188 177.300 0.067 0.000 1.163 250 P CA 2.226 65.367 63.100 0.070 0.000 0.889 250 P CB -0.154 31.593 31.700 0.079 0.000 0.790 251 A N -0.143 122.727 122.820 0.083 0.000 1.883 251 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 251 A C 2.353 179.987 177.584 0.083 0.000 1.186 251 A CA 2.490 54.575 52.037 0.081 0.000 0.624 251 A CB -1.720 17.340 19.000 0.101 0.000 0.822 251 A HN 0.198 nan 8.150 nan 0.000 0.444 252 A N -0.204 122.674 122.820 0.097 0.000 1.883 252 A HA 0.103 4.423 4.320 -0.000 0.000 0.217 252 A C 2.537 180.160 177.584 0.064 0.000 1.186 252 A CA 2.377 54.464 52.037 0.083 0.000 0.624 252 A CB -1.126 17.925 19.000 0.085 0.000 0.822 252 A HN 1.165 nan 8.150 nan 0.000 0.444 253 A N -0.162 122.693 122.820 0.059 0.000 1.908 253 A HA 0.107 4.427 4.320 -0.000 0.000 0.218 253 A C 2.528 180.143 177.584 0.052 0.000 1.181 253 A CA 2.319 54.386 52.037 0.050 0.000 0.627 253 A CB -1.092 17.934 19.000 0.044 0.000 0.818 253 A HN 1.119 nan 8.150 nan 0.000 0.445 254 A N -0.545 122.304 122.820 0.048 0.000 1.883 254 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 254 A C 2.241 179.861 177.584 0.061 0.000 1.186 254 A CA 1.928 53.991 52.037 0.042 0.000 0.624 254 A CB -1.105 17.912 19.000 0.027 0.000 0.822 254 A HN 0.449 nan 8.150 nan 0.000 0.444 255 V N 0.612 120.563 119.914 0.063 0.000 2.332 255 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 255 V C 2.542 178.679 176.094 0.073 0.000 1.055 255 V CA 2.255 64.596 62.300 0.068 0.000 1.038 255 V CB -0.661 31.200 31.823 0.062 0.000 0.651 255 V HN 0.463 nan 8.190 nan 0.000 0.450 256 K N -0.537 119.903 120.400 0.065 0.000 2.063 256 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 256 K C 2.103 178.752 176.600 0.082 0.000 1.048 256 K CA 1.734 58.058 56.287 0.062 0.000 0.928 256 K CB -0.423 32.109 32.500 0.053 0.000 0.713 256 K HN 0.459 nan 8.250 nan 0.000 0.442 257 M N 0.071 119.732 119.600 0.101 0.000 2.099 257 M HA -0.119 4.361 4.480 -0.000 0.000 0.262 257 M C 2.405 178.824 176.300 0.199 0.000 1.067 257 M CA 1.628 57.019 55.300 0.151 0.000 1.124 257 M CB -0.425 32.274 32.600 0.165 0.000 1.353 257 M HN 0.112 nan 8.290 nan 0.000 0.410 258 A N 0.184 123.116 122.820 0.186 0.000 1.972 258 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 258 A C 1.906 179.597 177.584 0.179 0.000 1.169 258 A CA 1.683 53.850 52.037 0.217 0.000 0.635 258 A CB -0.665 18.428 19.000 0.156 0.000 0.810 258 A HN 0.546 nan 8.150 nan 0.000 0.446 259 E N -0.342 119.928 120.200 0.116 0.000 2.072 259 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 259 E C 2.349 178.980 176.600 0.053 0.000 0.985 259 E CA 0.813 57.258 56.400 0.073 0.000 0.801 259 E CB -0.267 29.464 29.700 0.051 0.000 0.750 259 E HN 0.624 nan 8.360 nan 0.000 0.452 260 A N 0.779 123.636 122.820 0.060 0.000 1.908 260 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 260 A C 2.013 179.588 177.584 -0.014 0.000 1.181 260 A CA 1.439 53.489 52.037 0.022 0.000 0.627 260 A CB -0.685 18.335 19.000 0.034 0.000 0.818 260 A HN 0.385 nan 8.150 nan 0.000 0.445 261 Y N 0.315 120.536 120.300 -0.132 0.000 2.130 261 Y HA -0.089 4.461 4.550 -0.000 0.000 0.287 261 Y C 2.036 177.868 175.900 -0.113 0.000 1.124 261 Y CA 1.803 59.765 58.100 -0.229 0.000 1.118 261 Y CB -0.447 37.796 38.460 -0.362 0.000 0.994 261 Y HN 0.187 nan 8.280 nan 0.000 0.497 262 L N 0.137 121.334 121.223 -0.044 0.000 2.042 262 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 262 L C 1.941 178.730 176.870 -0.135 0.000 1.076 262 L CA 1.459 56.241 54.840 -0.097 0.000 0.749 262 L CB -0.476 41.615 42.059 0.053 0.000 0.893 262 L HN 0.100 nan 8.230 nan 0.000 0.432 263 K N -0.129 120.217 120.400 -0.090 0.000 2.417 263 K HA -0.017 4.303 4.320 -0.000 0.000 0.196 263 K C 0.069 176.606 176.600 -0.105 0.000 1.023 263 K CA 0.173 56.413 56.287 -0.078 0.000 1.122 263 K CB -0.335 32.142 32.500 -0.038 0.000 0.850 263 K HN 0.143 nan 8.250 nan 0.000 0.521 264 D N 1.424 121.723 120.400 -0.168 0.000 2.701 264 D HA -0.200 4.440 4.640 -0.000 0.000 0.235 264 D C 0.534 176.778 176.300 -0.095 0.000 1.155 264 D CA 0.815 54.716 54.000 -0.165 0.000 0.649 264 D CB -0.573 40.131 40.800 -0.159 0.000 1.050 264 D HN 0.203 nan 8.370 nan 0.000 0.425 265 K N 0.346 120.704 120.400 -0.070 0.000 2.103 265 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 265 K C 0.894 177.474 176.600 -0.033 0.000 1.048 265 K CA 1.254 57.517 56.287 -0.040 0.000 0.930 265 K CB -0.079 32.407 32.500 -0.022 0.000 0.716 265 K HN 0.326 nan 8.250 nan 0.000 0.444 266 K N -0.375 120.003 120.400 -0.037 0.000 3.181 266 K HA -0.159 4.161 4.320 -0.000 0.000 0.269 266 K C -0.816 175.779 176.600 -0.009 0.000 1.097 266 K CA 0.096 56.369 56.287 -0.024 0.000 0.783 266 K CB -1.493 30.994 32.500 -0.023 0.000 1.267 266 K HN 0.361 nan 8.250 nan 0.000 0.484 267 A N 0.111 122.929 122.820 -0.004 0.000 2.279 267 A HA 0.599 4.919 4.320 -0.000 0.000 0.303 267 A C 0.295 177.889 177.584 0.017 0.000 1.108 267 A CA -0.600 51.442 52.037 0.008 0.000 0.830 267 A CB 0.995 20.002 19.000 0.013 0.000 1.106 267 A HN 0.112 nan 8.150 nan 0.000 0.493 268 V N 1.760 121.687 119.914 0.022 0.000 2.427 268 V HA 0.324 4.444 4.120 -0.000 0.000 0.268 268 V C -0.371 175.745 176.094 0.037 0.000 1.046 268 V CA 0.053 62.370 62.300 0.029 0.000 0.970 268 V CB 0.718 32.559 31.823 0.031 0.000 1.001 268 V HN 0.529 nan 8.190 nan 0.000 0.476 269 V N 8.117 128.056 119.914 0.042 0.000 2.447 269 V HA 0.352 4.472 4.120 -0.000 0.000 0.292 269 V C -2.328 173.796 176.094 0.050 0.000 1.021 269 V CA -1.688 60.644 62.300 0.053 0.000 0.850 269 V CB 2.213 34.079 31.823 0.072 0.000 1.005 269 V HN 0.714 nan 8.190 nan 0.000 0.426 270 P HA 0.276 nan 4.420 nan 0.000 0.274 270 P C -0.517 176.805 177.300 0.036 0.000 1.291 270 P CA 0.155 63.276 63.100 0.034 0.000 0.815 270 P CB 0.579 32.304 31.700 0.041 0.000 0.897 271 C N 0.240 119.561 119.300 0.034 0.000 3.288 271 C HA 0.557 5.017 4.460 -0.000 0.000 0.318 271 C C 0.423 175.442 174.990 0.048 0.000 1.356 271 C CA -1.043 58.002 59.018 0.045 0.000 1.359 271 C CB 1.241 29.028 27.740 0.078 0.000 1.688 271 C HN 0.464 nan 8.230 nan 0.000 0.467 272 S N 1.261 116.996 115.700 0.058 0.000 2.503 272 S HA 0.534 5.004 4.470 -0.000 0.000 0.317 272 S C 0.240 174.978 174.600 0.229 0.000 1.162 272 S CA 0.502 58.763 58.200 0.101 0.000 1.124 272 S CB -1.165 62.076 63.200 0.068 0.000 1.207 272 S HN 1.732 nan 8.310 nan 0.000 0.538 273 A N 4.537 127.473 122.820 0.194 0.000 2.386 273 A HA 0.715 5.035 4.320 -0.000 0.000 0.308 273 A C -0.720 176.789 177.584 -0.125 0.000 1.128 273 A CA -0.854 51.309 52.037 0.209 0.000 0.789 273 A CB 0.658 19.724 19.000 0.110 0.000 1.325 273 A HN 0.813 nan 8.150 nan 0.000 0.437 274 F N 1.414 120.922 119.950 -0.737 0.000 2.494 274 F HA 0.407 4.934 4.527 -0.000 0.000 0.369 274 F C 0.201 175.756 175.800 -0.407 0.000 1.098 274 F CA 0.069 57.429 58.000 -1.067 0.000 1.154 274 F CB 0.080 38.424 39.000 -1.094 0.000 1.103 274 F HN 0.584 nan 8.300 nan 0.000 0.549 275 C N 5.501 124.396 119.300 -0.676 0.000 2.435 275 C HA 0.712 5.172 4.460 -0.000 0.000 0.333 275 C C 0.715 175.421 174.990 -0.474 0.000 1.202 275 C CA 0.434 59.236 59.018 -0.361 0.000 1.830 275 C CB 0.828 28.438 27.740 -0.217 0.000 2.326 275 C HN 1.037 nan 8.230 nan 0.000 0.507 276 S N 1.926 117.526 115.700 -0.166 0.000 3.364 276 S HA 0.083 4.553 4.470 -0.000 0.000 0.257 276 S C 0.233 174.798 174.600 -0.058 0.000 1.098 276 S CA -0.020 58.084 58.200 -0.160 0.000 0.888 276 S CB -0.334 62.795 63.200 -0.119 0.000 0.925 276 S HN 0.757 nan 8.310 nan 0.000 0.442 277 N N 1.519 120.193 118.700 -0.043 0.000 2.376 277 N HA 0.404 5.144 4.740 -0.000 0.000 0.249 277 N C -0.864 174.343 175.510 -0.505 0.000 1.140 277 N CA -0.288 52.622 53.050 -0.233 0.000 0.870 277 N CB -0.083 38.240 38.487 -0.275 0.000 1.124 277 N HN 0.546 nan 8.380 nan 0.000 0.505 278 H N -2.102 117.000 119.070 0.053 0.000 2.961 278 H HA 0.281 4.837 4.556 -0.000 0.000 0.371 278 H C -0.844 174.648 175.328 0.273 0.000 1.190 278 H CA -0.998 55.142 56.048 0.154 0.000 1.138 278 H CB 0.711 30.631 29.762 0.262 0.000 1.816 278 H HN -0.050 nan 8.280 nan 0.000 0.551 279 Y N 0.548 120.896 120.300 0.080 0.000 4.079 279 Y HA -0.233 4.317 4.550 -0.000 0.000 0.223 279 Y C 1.771 177.669 175.900 -0.003 0.000 1.155 279 Y CA 1.434 59.551 58.100 0.029 0.000 1.805 279 Y CB -1.908 36.566 38.460 0.023 0.000 1.571 279 Y HN 1.191 nan 8.280 nan 0.000 0.654 280 G N -0.987 107.852 108.800 0.065 0.000 2.219 280 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.271 280 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.271 280 G C 0.328 175.242 174.900 0.024 0.000 0.991 280 G CA 0.655 45.767 45.100 0.020 0.000 0.685 280 G HN 1.436 nan 8.290 nan 0.000 0.531 281 V N -2.066 117.876 119.914 0.046 0.000 2.649 281 V HA 0.631 4.751 4.120 -0.000 0.000 0.292 281 V C 1.658 177.726 176.094 -0.043 0.000 1.055 281 V CA -0.077 62.224 62.300 0.001 0.000 1.023 281 V CB 1.260 33.078 31.823 -0.009 0.000 0.992 281 V HN 0.596 nan 8.190 nan 0.000 0.480 282 K N 4.232 124.600 120.400 -0.054 0.000 1.980 282 K HA 0.177 4.497 4.320 -0.000 0.000 0.231 282 K C 0.814 177.339 176.600 -0.124 0.000 1.018 282 K CA 1.262 57.510 56.287 -0.066 0.000 1.063 282 K CB -0.836 31.635 32.500 -0.048 0.000 0.731 282 K HN 1.223 nan 8.250 nan 0.000 0.456 286 Y N 2.573 122.800 120.300 -0.122 0.000 2.299 286 Y HA 0.770 5.320 4.550 -0.000 0.000 0.326 286 Y C 0.695 176.557 175.900 -0.063 0.000 1.164 286 Y CA -0.024 58.056 58.100 -0.034 0.000 1.234 286 Y CB 1.271 39.785 38.460 0.089 0.000 1.219 286 Y HN 0.665 nan 8.280 nan 0.000 0.497 287 M N 1.908 121.535 119.600 0.045 0.000 2.389 287 M HA 0.404 4.884 4.480 -0.000 0.000 0.291 287 M C -0.844 175.421 176.300 -0.060 0.000 1.128 287 M CA -0.592 54.695 55.300 -0.021 0.000 0.942 287 M CB 1.362 33.902 32.600 -0.100 0.000 1.783 287 M HN 0.752 nan 8.290 nan 0.000 0.501 288 G N 3.813 112.589 108.800 -0.040 0.000 2.192 288 G HA2 0.426 4.386 3.960 -0.000 0.000 0.258 288 G HA3 0.426 4.386 3.960 -0.000 0.000 0.258 288 G C -0.416 174.401 174.900 -0.137 0.000 1.185 288 G CA 0.406 45.475 45.100 -0.052 0.000 0.976 288 G HN 1.206 nan 8.290 nan 0.000 0.446 289 V N 0.513 120.350 119.914 -0.128 0.000 3.216 289 V HA 0.683 4.803 4.120 -0.000 0.000 0.302 289 V C -2.929 173.120 176.094 -0.076 0.000 1.286 289 V CA -2.866 59.320 62.300 -0.190 0.000 1.048 289 V CB 2.313 33.924 31.823 -0.352 0.000 1.081 289 V HN 0.354 nan 8.190 nan 0.000 0.442 290 P HA 0.242 nan 4.420 nan 0.000 0.266 290 P C 0.236 177.534 177.300 -0.004 0.000 1.419 290 P CA 0.481 63.590 63.100 0.014 0.000 1.112 290 P CB -0.298 31.436 31.700 0.057 0.000 1.438 291 T N 0.677 115.231 114.554 -0.000 0.000 2.847 291 T HA 0.475 4.825 4.350 -0.000 0.000 0.279 291 T C 0.218 174.926 174.700 0.014 0.000 0.984 291 T CA -0.704 61.395 62.100 -0.001 0.000 0.988 291 T CB 0.740 69.626 68.868 0.030 0.000 1.040 291 T HN -0.026 nan 8.240 nan 0.000 0.528 292 I N 1.970 122.547 120.570 0.011 0.000 2.405 292 I HA 0.374 4.544 4.170 -0.000 0.000 0.280 292 I C -0.291 175.833 176.117 0.011 0.000 1.027 292 I CA -0.854 60.452 61.300 0.011 0.000 1.161 292 I CB 0.799 38.803 38.000 0.007 0.000 1.300 292 I HN 0.702 nan 8.210 nan 0.000 0.463 293 I N 5.301 125.875 120.570 0.006 0.000 2.331 293 I HA 0.537 4.707 4.170 -0.000 0.000 0.292 293 I C 0.820 176.905 176.117 -0.053 0.000 0.998 293 I CA -0.006 61.279 61.300 -0.024 0.000 1.267 293 I CB 1.818 39.807 38.000 -0.018 0.000 1.386 293 I HN 0.625 nan 8.210 nan 0.000 0.476 294 G N 4.843 113.596 108.800 -0.078 0.000 3.222 294 G HA2 0.205 4.165 3.960 -0.000 0.000 0.263 294 G HA3 0.205 4.165 3.960 -0.000 0.000 0.263 294 G C 0.412 175.180 174.900 -0.220 0.000 1.312 294 G CA -0.426 44.604 45.100 -0.116 0.000 0.934 294 G HN 0.550 nan 8.290 nan 0.000 0.577 295 K N -0.191 120.033 120.400 -0.293 0.000 2.442 295 K HA -0.031 4.289 4.320 -0.000 0.000 0.198 295 K C 0.572 177.000 176.600 -0.286 0.000 1.042 295 K CA 1.111 57.078 56.287 -0.533 0.000 0.958 295 K CB -0.242 32.044 32.500 -0.357 0.000 0.766 295 K HN 0.506 nan 8.250 nan 0.000 0.474 296 N N 0.013 118.685 118.700 -0.046 0.000 2.389 296 N HA 0.089 4.829 4.740 -0.000 0.000 0.260 296 N C 0.127 175.723 175.510 0.143 0.000 1.191 296 N CA 0.310 53.421 53.050 0.101 0.000 0.885 296 N CB 0.410 38.927 38.487 0.049 0.000 1.162 296 N HN 0.379 nan 8.380 nan 0.000 0.512 297 G N 0.401 109.285 108.800 0.141 0.000 2.539 297 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.256 297 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.256 297 G C -0.312 174.574 174.900 -0.023 0.000 1.233 297 G CA -0.249 44.769 45.100 -0.137 0.000 0.936 297 G HN 0.118 nan 8.290 nan 0.000 0.571 298 V N 2.309 122.299 119.914 0.127 0.000 2.409 298 V HA 0.281 4.401 4.120 -0.000 0.000 0.270 298 V C 0.934 177.081 176.094 0.088 0.000 1.019 298 V CA 1.158 63.531 62.300 0.121 0.000 1.066 298 V CB 0.158 32.090 31.823 0.182 0.000 1.021 298 V HN 0.616 nan 8.190 nan 0.000 0.476 302 I N 1.457 121.909 120.570 -0.196 0.000 2.619 302 I HA 0.297 4.467 4.170 -0.000 0.000 0.292 302 I C -0.801 175.195 176.117 -0.201 0.000 1.100 302 I CA -0.837 60.290 61.300 -0.289 0.000 1.043 302 I CB 2.092 39.752 38.000 -0.565 0.000 1.239 302 I HN 0.171 nan 8.210 nan 0.000 0.420 303 L N 5.567 126.766 121.223 -0.039 0.000 2.292 303 L HA 0.325 4.665 4.340 -0.000 0.000 0.284 303 L C 0.072 177.042 176.870 0.167 0.000 1.065 303 L CA -0.032 54.840 54.840 0.054 0.000 0.806 303 L CB 0.827 42.919 42.059 0.055 0.000 1.175 303 L HN 0.481 nan 8.230 nan 0.000 0.431 304 E N 4.374 124.655 120.200 0.135 0.000 2.028 304 E HA 0.305 4.655 4.350 -0.000 0.000 0.266 304 E C -1.011 175.578 176.600 -0.018 0.000 0.962 304 E CA -0.862 55.555 56.400 0.028 0.000 0.784 304 E CB 0.736 30.387 29.700 -0.080 0.000 1.114 304 E HN 0.290 nan 8.360 nan 0.000 0.414 305 L N 0.275 121.534 121.223 0.059 0.000 2.380 305 L HA 0.245 4.585 4.340 -0.000 0.000 0.273 305 L C 0.341 177.201 176.870 -0.017 0.000 1.138 305 L CA -0.558 54.310 54.840 0.048 0.000 0.832 305 L CB 0.103 42.230 42.059 0.114 0.000 1.124 305 L HN 0.221 nan 8.230 nan 0.000 0.454 306 D N 2.278 122.670 120.400 -0.012 0.000 2.426 306 D HA 0.088 4.728 4.640 -0.000 0.000 0.271 306 D C -0.356 175.940 176.300 -0.006 0.000 1.376 306 D CA 0.260 54.245 54.000 -0.025 0.000 1.149 306 D CB -0.035 40.758 40.800 -0.011 0.000 1.118 306 D HN 0.556 nan 8.370 nan 0.000 0.529 307 L N 3.149 124.358 121.223 -0.024 0.000 2.399 307 L HA 0.410 4.750 4.340 -0.000 0.000 0.266 307 L C 0.752 177.625 176.870 0.004 0.000 1.114 307 L CA -0.181 54.665 54.840 0.010 0.000 0.804 307 L CB 1.363 43.435 42.059 0.022 0.000 1.146 307 L HN 0.467 nan 8.230 nan 0.000 0.451 308 T N 0.553 115.119 114.554 0.021 0.000 2.927 308 T HA 0.468 4.818 4.350 -0.000 0.000 0.281 308 T C -1.879 172.830 174.700 0.016 0.000 0.998 308 T CA -1.580 60.530 62.100 0.016 0.000 1.019 308 T CB 1.290 70.173 68.868 0.024 0.000 1.061 308 T HN 0.564 nan 8.240 nan 0.000 0.518 309 P HA -0.097 nan 4.420 nan 0.000 0.218 309 P C 1.687 178.997 177.300 0.016 0.000 1.148 309 P CA 0.725 63.832 63.100 0.011 0.000 0.822 309 P CB 0.118 31.822 31.700 0.008 0.000 0.784 310 L N -0.077 121.157 121.223 0.019 0.000 2.109 310 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 310 L C 2.383 179.266 176.870 0.023 0.000 1.086 310 L CA 1.577 56.429 54.840 0.020 0.000 0.760 310 L CB -0.447 41.625 42.059 0.022 0.000 0.910 310 L HN -0.094 nan 8.230 nan 0.000 0.437 311 E N -0.895 119.322 120.200 0.029 0.000 2.208 311 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 311 E C 2.119 178.743 176.600 0.040 0.000 0.988 311 E CA 0.535 56.956 56.400 0.035 0.000 0.828 311 E CB 0.075 29.803 29.700 0.046 0.000 0.763 311 E HN 0.539 nan 8.360 nan 0.000 0.478 312 Q N 1.227 121.049 119.800 0.036 0.000 2.020 312 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 312 Q C 2.035 178.054 176.000 0.031 0.000 0.982 312 Q CA 1.309 57.136 55.803 0.039 0.000 0.838 312 Q CB -0.279 28.474 28.738 0.025 0.000 0.899 312 Q HN 0.252 nan 8.270 nan 0.000 0.423 313 K N 0.611 121.023 120.400 0.021 0.000 2.044 313 K HA -0.142 4.178 4.320 -0.000 0.000 0.210 313 K C 2.337 178.944 176.600 0.011 0.000 1.049 313 K CA 1.266 57.562 56.287 0.014 0.000 0.927 313 K CB -0.342 32.165 32.500 0.011 0.000 0.713 313 K HN 0.112 nan 8.250 nan 0.000 0.443 314 L N 0.495 121.726 121.223 0.012 0.000 2.046 314 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 314 L C 2.366 179.237 176.870 0.003 0.000 1.077 314 L CA 0.513 55.356 54.840 0.004 0.000 0.747 314 L CB -0.475 41.586 42.059 0.004 0.000 0.896 314 L HN 0.149 nan 8.230 nan 0.000 0.432 315 L N 0.361 121.594 121.223 0.018 0.000 2.362 315 L HA -0.012 4.328 4.340 -0.000 0.000 0.219 315 L C 2.071 178.952 176.870 0.017 0.000 1.134 315 L CA 1.603 56.456 54.840 0.023 0.000 0.807 315 L CB -0.836 41.262 42.059 0.065 0.000 0.927 315 L HN 0.116 nan 8.230 nan 0.000 0.447 316 G N -1.198 107.611 108.800 0.016 0.000 2.404 316 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.213 316 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.213 316 G C 1.376 176.275 174.900 -0.002 0.000 1.189 316 G CA 0.475 45.581 45.100 0.010 0.000 0.796 316 G HN 0.462 nan 8.290 nan 0.000 0.532 317 E N 0.933 121.129 120.200 -0.006 0.000 2.086 317 E HA -0.227 4.123 4.350 -0.000 0.000 0.200 317 E C 2.936 179.522 176.600 -0.024 0.000 1.012 317 E CA 1.715 58.106 56.400 -0.015 0.000 0.812 317 E CB -0.140 29.549 29.700 -0.018 0.000 0.743 317 E HN 0.567 nan 8.360 nan 0.000 0.453 318 S N 1.352 117.035 115.700 -0.028 0.000 2.344 318 S HA -0.214 4.256 4.470 -0.000 0.000 0.217 318 S C 2.182 176.768 174.600 -0.024 0.000 1.033 318 S CA 1.194 59.372 58.200 -0.037 0.000 1.017 318 S CB -0.689 62.487 63.200 -0.039 0.000 0.941 318 S HN 0.392 nan 8.310 nan 0.000 0.430 319 I N 2.193 122.753 120.570 -0.017 0.000 2.264 319 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 319 I C 2.066 178.178 176.117 -0.008 0.000 1.111 319 I CA 1.766 63.058 61.300 -0.012 0.000 1.382 319 I CB -0.355 37.637 38.000 -0.012 0.000 1.060 319 I HN 0.278 nan 8.210 nan 0.000 0.418 320 N N 1.058 119.752 118.700 -0.009 0.000 2.142 320 N HA -0.183 4.557 4.740 -0.000 0.000 0.186 320 N C 1.403 176.906 175.510 -0.011 0.000 1.023 320 N CA 1.373 54.418 53.050 -0.008 0.000 0.852 320 N CB -0.263 38.219 38.487 -0.008 0.000 0.998 320 N HN 0.540 nan 8.380 nan 0.000 0.424 321 E N 0.435 120.624 120.200 -0.019 0.000 2.516 321 E HA -0.016 4.334 4.350 -0.000 0.000 0.199 321 E C 1.366 177.956 176.600 -0.018 0.000 1.069 321 E CA -0.063 56.322 56.400 -0.026 0.000 0.876 321 E CB 0.318 29.992 29.700 -0.043 0.000 0.843 321 E HN 0.118 nan 8.360 nan 0.000 0.530 322 V N 1.058 120.968 119.914 -0.006 0.000 2.599 322 V HA -0.121 3.999 4.120 -0.000 0.000 0.245 322 V C 1.760 177.858 176.094 0.007 0.000 1.046 322 V CA 1.019 63.324 62.300 0.009 0.000 1.065 322 V CB -0.111 31.724 31.823 0.020 0.000 0.703 322 V HN 0.308 nan 8.190 nan 0.000 0.464 323 N N 0.845 119.547 118.700 0.004 0.000 2.197 323 N HA -0.103 4.637 4.740 -0.000 0.000 0.184 323 N C 2.049 177.557 175.510 -0.004 0.000 1.030 323 N CA 2.001 55.055 53.050 0.005 0.000 0.851 323 N CB -0.599 37.892 38.487 0.007 0.000 1.003 323 N HN 0.596 nan 8.380 nan 0.000 0.430 324 T N -0.729 113.820 114.554 -0.008 0.000 2.996 324 T HA 0.008 4.358 4.350 -0.000 0.000 0.271 324 T C 1.762 176.447 174.700 -0.025 0.000 1.126 324 T CA 0.819 62.911 62.100 -0.013 0.000 1.103 324 T CB -0.205 68.655 68.868 -0.014 0.000 0.870 324 T HN 0.182 nan 8.240 nan 0.000 0.528 325 I N 0.900 121.452 120.570 -0.030 0.000 4.032 325 I HA 0.038 4.208 4.170 -0.000 0.000 0.313 325 I C 2.540 178.617 176.117 -0.067 0.000 1.272 325 I CA 0.575 61.843 61.300 -0.053 0.000 1.307 325 I CB 0.102 38.073 38.000 -0.049 0.000 1.155 325 I HN 0.308 nan 8.210 nan 0.000 0.431 326 S N 0.956 116.633 115.700 -0.038 0.000 2.419 326 S HA -0.149 4.321 4.470 -0.000 0.000 0.233 326 S C 1.293 175.869 174.600 -0.040 0.000 1.016 326 S CA 0.562 58.740 58.200 -0.036 0.000 0.974 326 S CB -0.223 62.979 63.200 0.005 0.000 0.786 326 S HN 0.321 nan 8.310 nan 0.000 0.492 327 K N 0.000 120.385 120.400 -0.025 0.000 2.780 327 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 327 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 327 K CB 0.000 32.501 32.500 0.001 0.000 1.064 327 K HN 0.000 nan 8.250 nan 0.000 0.543