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 1d2e_1_B DATA FIRST_RESID 55 DATA SEQUENCE KPHVNVGTIG HVDHGKTTLT AAITKILAEG GGAKFKKYEE IDNAPEERAR DATA SEQUENCE GITINAAHVE YSTAARHYAH TDCPGHADYV KNMITGTAPL DGCILVVAAN DATA SEQUENCE DGPMPQTREH LLLARQIGVE HVVVYVNKAD AVQDSEMVEL VELEIRELLT DATA SEQUENCE EFGYKGEETP IIVGSALCAL EQRDPELGLK SVQKLLDAVD TYIPVPTRDL DATA SEQUENCE EKPFLLPVES VYSIPGRGTV VTGTLERGIL KKGDECEFLG HSKNIRTVVT DATA SEQUENCE GIEMFHKSLD RAEAGDNLGA LVRGLKREDL RRGLVMAKPG SIQPHQKVEA DATA SEQUENCE QVYILTKEEG GRHKPFVSHF MPVMFSLTWD MACRIILPPG KELAMPGEDL DATA SEQUENCE KLTLILRQPM ILEKGQRFTL RDGNRTIGTG LVTDTPAMTE EDKNIKW 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 55 K HA 0.000 nan 4.320 nan 0.000 0.191 55 K C 0.000 176.609 176.600 0.016 0.000 0.988 55 K CA 0.000 56.242 56.287 -0.075 0.000 0.838 55 K CB 0.000 32.207 32.500 -0.488 0.000 1.064 56 P HA -0.006 nan 4.420 nan 0.000 0.266 56 P C -1.220 176.059 177.300 -0.034 0.000 1.195 56 P CA 0.135 63.215 63.100 -0.032 0.000 0.768 56 P CB 0.254 31.909 31.700 -0.074 0.000 0.838 57 H N 1.957 120.983 119.070 -0.073 0.000 2.467 57 H HA 0.554 5.110 4.556 0.000 0.000 0.326 57 H C -1.076 174.184 175.328 -0.113 0.000 1.094 57 H CA -0.447 55.549 56.048 -0.086 0.000 1.253 57 H CB 0.644 30.386 29.762 -0.033 0.000 1.439 57 H HN 0.019 nan 8.280 nan 0.000 0.479 58 V N 5.049 124.515 119.914 -0.748 0.000 2.638 58 V HA 0.243 4.363 4.120 0.000 0.000 0.306 58 V C -0.642 175.226 176.094 -0.376 0.000 1.052 58 V CA -1.098 60.950 62.300 -0.420 0.000 0.885 58 V CB 1.835 33.541 31.823 -0.195 0.000 0.999 58 V HN 0.841 nan 8.190 nan 0.000 0.424 59 N N 2.668 121.249 118.700 -0.198 0.000 2.422 59 N HA 0.673 5.413 4.740 0.000 0.000 0.266 59 N C -0.419 175.080 175.510 -0.019 0.000 1.007 59 N CA -0.332 52.663 53.050 -0.093 0.000 0.941 59 N CB 1.886 40.350 38.487 -0.037 0.000 1.115 59 N HN 0.684 nan 8.380 nan 0.000 0.492 60 V N -1.055 118.840 119.914 -0.031 0.000 3.156 60 V HA 1.056 5.176 4.120 0.000 0.000 0.311 60 V C 0.204 176.145 176.094 -0.256 0.000 1.208 60 V CA -0.975 61.266 62.300 -0.099 0.000 1.063 60 V CB 1.671 33.427 31.823 -0.111 0.000 1.098 60 V HN 0.599 nan 8.190 nan 0.000 0.452 61 G N -0.131 108.474 108.800 -0.326 0.000 2.703 61 G HA2 0.617 4.577 3.960 0.000 0.000 0.294 61 G HA3 0.617 4.577 3.960 0.000 0.000 0.294 61 G C -0.724 174.041 174.900 -0.225 0.000 1.451 61 G CA 0.015 44.880 45.100 -0.391 0.000 0.869 61 G HN 1.340 nan 8.290 nan 0.000 0.516 62 T N -0.547 113.969 114.554 -0.062 0.000 2.817 62 T HA 0.671 5.021 4.350 0.000 0.000 0.293 62 T C 0.521 175.301 174.700 0.135 0.000 0.964 62 T CA -0.398 61.769 62.100 0.111 0.000 1.085 62 T CB 0.975 70.005 68.868 0.269 0.000 0.921 62 T HN 1.017 nan 8.240 nan 0.000 0.502 63 I N -1.209 119.374 120.570 0.022 0.000 3.108 63 I HA 0.974 5.144 4.170 0.000 0.000 0.312 63 I C 0.125 176.236 176.117 -0.010 0.000 1.095 63 I CA -1.281 59.958 61.300 -0.102 0.000 1.000 63 I CB 1.988 39.951 38.000 -0.062 0.000 1.229 63 I HN 1.093 nan 8.210 nan 0.000 0.454 64 G N 0.757 109.586 108.800 0.048 0.000 2.334 64 G HA2 0.027 3.987 3.960 0.000 0.000 0.566 64 G HA3 0.027 3.987 3.960 0.000 0.000 0.566 64 G C -1.432 173.231 174.900 -0.396 0.000 1.413 64 G CA -0.843 44.145 45.100 -0.187 0.000 0.993 64 G HN 1.101 nan 8.290 nan 0.000 0.642 65 H N 0.162 118.851 119.070 -0.634 0.000 2.852 65 H HA 0.354 4.910 4.556 0.000 0.000 0.362 65 H C 1.464 176.497 175.328 -0.492 0.000 1.122 65 H CA 0.897 56.525 56.048 -0.700 0.000 1.419 65 H CB 1.180 30.417 29.762 -0.875 0.000 1.401 65 H HN 1.145 nan 8.280 nan 0.000 0.609 66 V N 1.806 121.469 119.914 -0.417 0.000 2.928 66 V HA -0.018 4.102 4.120 0.000 0.000 0.307 66 V C 1.210 177.409 176.094 0.175 0.000 1.105 66 V CA 0.435 62.700 62.300 -0.059 0.000 1.223 66 V CB 0.649 32.425 31.823 -0.078 0.000 0.930 66 V HN 1.106 nan 8.190 nan 0.000 0.499 67 D N 0.648 121.161 120.400 0.188 0.000 2.946 67 D HA -0.263 4.377 4.640 0.000 0.000 0.202 67 D C 0.901 177.384 176.300 0.304 0.000 1.068 67 D CA 1.988 56.127 54.000 0.231 0.000 1.011 67 D CB -1.333 39.595 40.800 0.213 0.000 1.105 67 D HN 1.043 nan 8.370 nan 0.000 0.425 68 H N -0.700 118.434 119.070 0.107 0.000 2.547 68 H HA 0.233 4.789 4.556 0.000 0.000 0.272 68 H C 1.846 177.232 175.328 0.096 0.000 0.989 68 H CA 0.833 56.929 56.048 0.080 0.000 1.214 68 H CB 0.464 30.265 29.762 0.063 0.000 1.389 68 H HN 0.404 nan 8.280 nan 0.000 0.577 69 G N 0.896 109.837 108.800 0.235 0.000 2.164 69 G HA2 -0.209 3.751 3.960 0.000 0.000 0.154 69 G HA3 -0.209 3.751 3.960 0.000 0.000 0.154 69 G C 0.988 176.009 174.900 0.202 0.000 1.014 69 G CA 0.067 45.286 45.100 0.198 0.000 0.683 69 G HN 0.265 nan 8.290 nan 0.000 0.500 70 K N -0.057 120.468 120.400 0.209 0.000 2.032 70 K HA -0.094 4.226 4.320 0.000 0.000 0.209 70 K C 2.478 179.192 176.600 0.190 0.000 1.048 70 K CA 1.970 58.376 56.287 0.198 0.000 0.927 70 K CB -0.299 32.331 32.500 0.216 0.000 0.712 70 K HN 0.336 nan 8.250 nan 0.000 0.441 71 T N 0.597 115.278 114.554 0.212 0.000 2.857 71 T HA -0.083 4.267 4.350 0.000 0.000 0.266 71 T C 1.952 176.821 174.700 0.282 0.000 1.048 71 T CA 1.558 63.776 62.100 0.196 0.000 1.139 71 T CB -0.270 68.671 68.868 0.122 0.000 0.874 71 T HN 0.262 nan 8.240 nan 0.000 0.455 72 T N 2.528 117.271 114.554 0.316 0.000 2.746 72 T HA -0.019 4.331 4.350 0.000 0.000 0.267 72 T C 1.888 176.637 174.700 0.082 0.000 1.039 72 T CA 0.756 62.973 62.100 0.195 0.000 1.142 72 T CB -0.425 68.485 68.868 0.070 0.000 0.866 72 T HN 0.120 nan 8.240 nan 0.000 0.444 73 L N 1.311 122.561 121.223 0.045 0.000 1.994 73 L HA -0.080 4.260 4.340 0.000 0.000 0.208 73 L C 2.476 179.273 176.870 -0.121 0.000 1.071 73 L CA 1.938 56.720 54.840 -0.096 0.000 0.745 73 L CB -1.381 40.590 42.059 -0.146 0.000 0.892 73 L HN 0.169 nan 8.230 nan 0.000 0.431 74 T N 0.142 114.660 114.554 -0.060 0.000 2.684 74 T HA -0.213 4.137 4.350 0.000 0.000 0.267 74 T C 1.904 176.528 174.700 -0.127 0.000 1.036 74 T CA 1.604 63.599 62.100 -0.176 0.000 1.148 74 T CB -0.693 68.068 68.868 -0.179 0.000 0.863 74 T HN 0.546 nan 8.240 nan 0.000 0.436 75 A N 1.468 124.292 122.820 0.007 0.000 1.877 75 A HA 0.163 4.483 4.320 0.000 0.000 0.216 75 A C 2.681 180.268 177.584 0.005 0.000 1.186 75 A CA 1.868 53.960 52.037 0.091 0.000 0.620 75 A CB -1.178 17.954 19.000 0.220 0.000 0.822 75 A HN 0.516 nan 8.150 nan 0.000 0.443 76 A N -0.054 122.738 122.820 -0.047 0.000 1.940 76 A HA -0.107 4.213 4.320 0.000 0.000 0.219 76 A C 2.122 179.573 177.584 -0.221 0.000 1.176 76 A CA 1.570 53.541 52.037 -0.110 0.000 0.631 76 A CB -0.621 18.318 19.000 -0.103 0.000 0.814 76 A HN 0.520 nan 8.150 nan 0.000 0.446 77 I N 0.229 120.623 120.570 -0.292 0.000 2.179 77 I HA -0.246 3.924 4.170 0.000 0.000 0.242 77 I C 2.887 178.725 176.117 -0.465 0.000 1.088 77 I CA 1.897 62.927 61.300 -0.450 0.000 1.357 77 I CB -0.745 36.847 38.000 -0.679 0.000 1.051 77 I HN 0.552 nan 8.210 nan 0.000 0.409 78 T N -1.105 113.230 114.554 -0.366 0.000 2.788 78 T HA -0.240 4.111 4.350 0.000 0.000 0.268 78 T C 1.862 176.134 174.700 -0.714 0.000 1.044 78 T CA 1.352 63.272 62.100 -0.300 0.000 1.139 78 T CB -0.286 68.582 68.868 -0.001 0.000 0.867 78 T HN 0.293 nan 8.240 nan 0.000 0.454 79 K N 0.817 120.709 120.400 -0.846 0.000 2.062 79 K HA 0.095 4.415 4.320 0.000 0.000 0.205 79 K C 2.340 178.605 176.600 -0.559 0.000 1.051 79 K CA 1.036 56.635 56.287 -1.147 0.000 0.941 79 K CB -0.293 31.908 32.500 -0.498 0.000 0.719 79 K HN 0.407 nan 8.250 nan 0.000 0.440 80 I N 1.140 121.498 120.570 -0.353 0.000 2.179 80 I HA -0.280 3.891 4.170 0.000 0.000 0.242 80 I C 2.103 178.104 176.117 -0.194 0.000 1.088 80 I CA 1.131 62.297 61.300 -0.223 0.000 1.357 80 I CB -0.138 37.752 38.000 -0.184 0.000 1.051 80 I HN 0.191 nan 8.210 nan 0.000 0.409 81 L N 0.347 121.440 121.223 -0.217 0.000 2.240 81 L HA -0.040 4.300 4.340 0.000 0.000 0.211 81 L C 2.331 179.148 176.870 -0.089 0.000 1.106 81 L CA 0.680 55.450 54.840 -0.118 0.000 0.793 81 L CB -0.441 41.573 42.059 -0.075 0.000 0.927 81 L HN 0.189 nan 8.230 nan 0.000 0.446 82 A N -0.691 122.022 122.820 -0.180 0.000 2.302 82 A HA -0.061 4.259 4.320 0.000 0.000 0.219 82 A C 1.987 179.521 177.584 -0.082 0.000 1.243 82 A CA 0.189 52.159 52.037 -0.111 0.000 0.856 82 A CB -0.339 18.568 19.000 -0.154 0.000 0.893 82 A HN 0.418 nan 8.150 nan 0.000 0.491 83 E N -0.002 120.136 120.200 -0.102 0.000 2.299 83 E HA -0.028 4.322 4.350 0.000 0.000 0.193 83 E C 1.533 178.125 176.600 -0.012 0.000 0.998 83 E CA 0.622 56.991 56.400 -0.052 0.000 0.851 83 E CB -0.228 29.431 29.700 -0.068 0.000 0.795 83 E HN 0.461 nan 8.360 nan 0.000 0.492 84 G N 0.524 109.319 108.800 -0.008 0.000 3.262 84 G HA2 0.292 4.252 3.960 0.000 0.000 0.222 84 G HA3 0.292 4.252 3.960 0.000 0.000 0.222 84 G C 0.334 175.247 174.900 0.021 0.000 1.269 84 G CA 0.241 45.346 45.100 0.008 0.000 1.032 84 G HN 0.431 nan 8.290 nan 0.000 0.502 85 G N -1.750 107.066 108.800 0.027 0.000 3.444 85 G HA2 0.516 4.476 3.960 0.000 0.000 0.685 85 G HA3 0.516 4.476 3.960 0.000 0.000 0.685 85 G C -0.211 174.723 174.900 0.056 0.000 1.145 85 G CA -0.404 44.720 45.100 0.040 0.000 0.973 85 G HN 1.556 nan 8.290 nan 0.000 0.525 86 G N -0.216 108.629 108.800 0.076 0.000 2.657 86 G HA2 0.776 4.736 3.960 0.000 0.000 0.303 86 G HA3 0.776 4.736 3.960 0.000 0.000 0.303 86 G C 0.398 175.367 174.900 0.116 0.000 1.457 86 G CA 1.040 46.202 45.100 0.104 0.000 0.982 86 G HN 1.956 nan 8.290 nan 0.000 0.583 87 A N 1.203 124.076 122.820 0.088 0.000 1.984 87 A HA 0.522 4.842 4.320 0.000 0.000 0.214 87 A C 1.100 178.718 177.584 0.057 0.000 1.173 87 A CA 1.252 53.327 52.037 0.063 0.000 0.673 87 A CB 0.176 19.200 19.000 0.039 0.000 0.830 87 A HN 0.438 nan 8.150 nan 0.000 0.453 88 K N -0.378 120.072 120.400 0.083 0.000 2.513 88 K HA 0.536 4.856 4.320 0.000 0.000 0.251 88 K C -2.097 174.594 176.600 0.151 0.000 0.939 88 K CA -0.746 55.568 56.287 0.045 0.000 0.793 88 K CB 1.739 34.248 32.500 0.016 0.000 1.241 88 K HN 0.321 nan 8.250 nan 0.000 0.431 89 F N 1.294 121.260 119.950 0.026 0.000 2.650 89 F HA 0.479 5.006 4.527 0.000 0.000 0.310 89 F C -0.832 174.984 175.800 0.027 0.000 1.112 89 F CA -1.101 56.919 58.000 0.033 0.000 0.986 89 F CB 0.844 39.866 39.000 0.036 0.000 1.285 89 F HN 0.117 nan 8.300 nan 0.000 0.440 90 K N 4.044 124.565 120.400 0.202 0.000 2.447 90 K HA 0.157 4.478 4.320 0.000 0.000 0.281 90 K C -0.286 176.368 176.600 0.091 0.000 1.031 90 K CA 0.015 56.340 56.287 0.065 0.000 1.019 90 K CB 0.731 33.294 32.500 0.105 0.000 0.918 90 K HN 0.787 nan 8.250 nan 0.000 0.476 91 K N 1.605 121.955 120.400 -0.084 0.000 2.109 91 K HA 0.068 4.388 4.320 0.000 0.000 0.243 91 K C 1.129 177.793 176.600 0.105 0.000 1.006 91 K CA -0.634 55.665 56.287 0.021 0.000 0.917 91 K CB 0.385 32.837 32.500 -0.080 0.000 1.081 91 K HN 0.339 nan 8.250 nan 0.000 0.468 92 Y N 2.116 122.444 120.300 0.045 0.000 1.956 92 Y HA -0.390 4.160 4.550 0.000 0.000 0.258 92 Y C 1.717 177.625 175.900 0.014 0.000 1.152 92 Y CA 2.364 60.484 58.100 0.034 0.000 1.093 92 Y CB -0.262 38.218 38.460 0.033 0.000 0.945 92 Y HN 0.686 nan 8.280 nan 0.000 0.488 93 E N 0.344 120.572 120.200 0.047 0.000 2.136 93 E HA -0.304 4.046 4.350 0.000 0.000 0.208 93 E C 2.155 178.677 176.600 -0.130 0.000 1.035 93 E CA 1.998 58.357 56.400 -0.069 0.000 0.838 93 E CB -0.494 29.237 29.700 0.053 0.000 0.748 93 E HN 0.730 nan 8.360 nan 0.000 0.459 94 E N -0.354 119.797 120.200 -0.081 0.000 2.268 94 E HA -0.126 4.224 4.350 0.000 0.000 0.195 94 E C 1.659 178.200 176.600 -0.098 0.000 0.995 94 E CA 0.771 57.123 56.400 -0.079 0.000 0.836 94 E CB 0.047 29.709 29.700 -0.063 0.000 0.763 94 E HN 0.328 nan 8.360 nan 0.000 0.491 95 I N -0.125 120.365 120.570 -0.133 0.000 3.081 95 I HA -0.068 4.102 4.170 0.000 0.000 0.274 95 I C 1.900 177.891 176.117 -0.210 0.000 1.178 95 I CA 0.321 61.540 61.300 -0.136 0.000 1.460 95 I CB 0.054 38.000 38.000 -0.090 0.000 1.137 95 I HN 0.021 nan 8.210 nan 0.000 0.443 96 D N 1.612 121.794 120.400 -0.362 0.000 2.178 96 D HA -0.157 4.484 4.640 0.000 0.000 0.201 96 D C 0.711 176.885 176.300 -0.211 0.000 0.980 96 D CA 1.239 55.002 54.000 -0.395 0.000 0.842 96 D CB -0.038 40.342 40.800 -0.701 0.000 0.948 96 D HN 0.236 nan 8.370 nan 0.000 0.472 97 N N 0.074 118.671 118.700 -0.173 0.000 2.955 97 N HA 0.432 5.172 4.740 0.000 0.000 0.242 97 N C -1.077 174.369 175.510 -0.107 0.000 1.123 97 N CA -0.603 52.379 53.050 -0.113 0.000 0.949 97 N CB 1.267 39.703 38.487 -0.085 0.000 1.214 97 N HN 0.087 nan 8.380 nan 0.000 0.504 98 A N 2.287 125.036 122.820 -0.119 0.000 2.271 98 A HA 0.543 4.863 4.320 0.000 0.000 0.288 98 A C -2.040 175.478 177.584 -0.110 0.000 1.094 98 A CA -1.113 50.849 52.037 -0.126 0.000 0.828 98 A CB 0.133 19.030 19.000 -0.171 0.000 1.091 98 A HN 0.297 nan 8.150 nan 0.000 0.493 99 P HA 0.177 nan 4.420 nan 0.000 0.271 99 P C -0.826 176.422 177.300 -0.086 0.000 1.238 99 P CA 0.025 63.080 63.100 -0.076 0.000 0.794 99 P CB 0.287 31.954 31.700 -0.055 0.000 0.959 100 E N -0.012 120.152 120.200 -0.060 0.000 2.114 100 E HA 0.265 4.615 4.350 0.000 0.000 0.266 100 E C -0.772 175.804 176.600 -0.041 0.000 0.896 100 E CA -0.756 55.609 56.400 -0.059 0.000 0.750 100 E CB 0.858 30.530 29.700 -0.047 0.000 1.121 100 E HN 0.405 nan 8.360 nan 0.000 0.413 101 E N 4.150 124.325 120.200 -0.042 0.000 2.081 101 E HA 0.216 4.566 4.350 0.000 0.000 0.276 101 E C -0.512 176.073 176.600 -0.025 0.000 0.950 101 E CA -0.896 55.494 56.400 -0.018 0.000 0.776 101 E CB 1.436 31.146 29.700 0.016 0.000 1.094 101 E HN 0.401 nan 8.360 nan 0.000 0.402 102 R N 3.168 123.656 120.500 -0.020 0.000 2.248 102 R HA 0.313 4.653 4.340 0.000 0.000 0.337 102 R C -1.074 175.216 176.300 -0.017 0.000 1.106 102 R CA -0.121 55.967 56.100 -0.020 0.000 0.959 102 R CB 0.383 30.674 30.300 -0.014 0.000 1.075 102 R HN 0.633 nan 8.270 nan 0.000 0.480 103 A N 5.386 128.193 122.820 -0.022 0.000 2.316 103 A HA 0.340 4.660 4.320 0.000 0.000 0.324 103 A C -0.097 177.475 177.584 -0.019 0.000 1.375 103 A CA -0.629 51.395 52.037 -0.021 0.000 0.882 103 A CB 0.495 19.480 19.000 -0.026 0.000 1.152 103 A HN 0.897 nan 8.150 nan 0.000 0.512 104 R N 1.442 121.932 120.500 -0.017 0.000 3.407 104 R HA -0.205 4.135 4.340 0.000 0.000 0.277 104 R C 1.033 177.329 176.300 -0.007 0.000 1.119 104 R CA 1.209 57.299 56.100 -0.016 0.000 0.750 104 R CB -2.215 28.073 30.300 -0.020 0.000 1.258 104 R HN 2.401 nan 8.270 nan 0.000 0.432 105 G N -0.580 108.217 108.800 -0.005 0.000 2.253 105 G HA2 -0.337 3.623 3.960 0.000 0.000 0.251 105 G HA3 -0.337 3.623 3.960 0.000 0.000 0.251 105 G C 0.344 175.253 174.900 0.014 0.000 0.998 105 G CA 0.308 45.410 45.100 0.003 0.000 0.621 105 G HN 0.377 nan 8.290 nan 0.000 0.524 106 I N 2.641 123.219 120.570 0.013 0.000 2.365 106 I HA 0.425 4.595 4.170 0.000 0.000 0.291 106 I C 0.901 177.003 176.117 -0.025 0.000 1.004 106 I CA 0.036 61.343 61.300 0.013 0.000 1.311 106 I CB 1.536 39.541 38.000 0.007 0.000 1.401 106 I HN 0.263 nan 8.210 nan 0.000 0.491 107 T N 5.063 119.598 114.554 -0.031 0.000 2.799 107 T HA 0.735 5.085 4.350 0.000 0.000 0.286 107 T C -0.476 174.173 174.700 -0.085 0.000 0.973 107 T CA -0.585 61.487 62.100 -0.048 0.000 1.035 107 T CB 1.175 70.023 68.868 -0.032 0.000 0.932 107 T HN 0.374 nan 8.240 nan 0.000 0.469 108 I N 2.974 123.487 120.570 -0.094 0.000 2.548 108 I HA 0.283 4.453 4.170 0.000 0.000 0.287 108 I C -0.682 175.357 176.117 -0.130 0.000 1.103 108 I CA -1.096 60.125 61.300 -0.132 0.000 1.049 108 I CB 2.041 39.948 38.000 -0.154 0.000 1.232 108 I HN 0.615 nan 8.210 nan 0.000 0.429 109 N N 5.880 124.493 118.700 -0.144 0.000 2.411 109 N HA 0.572 5.312 4.740 0.000 0.000 0.259 109 N C -0.588 174.792 175.510 -0.217 0.000 1.103 109 N CA -0.078 52.882 53.050 -0.151 0.000 0.954 109 N CB 1.876 40.289 38.487 -0.124 0.000 1.085 109 N HN 0.675 nan 8.380 nan 0.000 0.485 110 A N 1.094 123.762 122.820 -0.253 0.000 2.455 110 A HA 0.750 5.070 4.320 0.000 0.000 0.300 110 A C -0.897 176.381 177.584 -0.511 0.000 1.040 110 A CA -0.795 51.012 52.037 -0.384 0.000 0.697 110 A CB 1.340 20.104 19.000 -0.394 0.000 1.265 110 A HN 0.587 nan 8.150 nan 0.000 0.407 111 A N 2.217 124.778 122.820 -0.431 0.000 2.292 111 A HA 0.707 5.027 4.320 0.000 0.000 0.319 111 A C -0.757 176.624 177.584 -0.338 0.000 1.206 111 A CA -0.452 51.391 52.037 -0.324 0.000 0.835 111 A CB 0.290 19.200 19.000 -0.150 0.000 1.164 111 A HN 0.792 nan 8.150 nan 0.000 0.505 112 H N 2.386 121.469 119.070 0.021 0.000 2.762 112 H HA 0.439 4.995 4.556 0.000 0.000 0.310 112 H C -0.330 175.031 175.328 0.055 0.000 1.004 112 H CA -0.387 55.690 56.048 0.048 0.000 1.267 112 H CB 1.108 30.886 29.762 0.027 0.000 1.437 112 H HN 0.601 nan 8.280 nan 0.000 0.498 113 V N 0.781 120.806 119.914 0.185 0.000 2.769 113 V HA 0.614 4.734 4.120 0.000 0.000 0.312 113 V C 0.067 176.230 176.094 0.116 0.000 1.058 113 V CA -0.860 61.525 62.300 0.141 0.000 0.952 113 V CB 2.864 34.763 31.823 0.126 0.000 1.019 113 V HN 0.579 nan 8.190 nan 0.000 0.445 114 E N 2.495 122.758 120.200 0.106 0.000 2.222 114 E HA 0.679 5.029 4.350 0.000 0.000 0.267 114 E C -1.833 174.846 176.600 0.131 0.000 0.884 114 E CA -0.511 55.911 56.400 0.037 0.000 0.764 114 E CB 2.457 32.194 29.700 0.061 0.000 1.169 114 E HN 0.890 nan 8.360 nan 0.000 0.413 115 Y N -1.798 118.617 120.300 0.192 0.000 2.609 115 Y HA 0.644 5.194 4.550 0.000 0.000 0.336 115 Y C -1.096 174.960 175.900 0.260 0.000 1.129 115 Y CA -1.164 57.036 58.100 0.167 0.000 1.040 115 Y CB 1.165 39.680 38.460 0.091 0.000 1.310 115 Y HN 0.209 nan 8.280 nan 0.000 0.460 116 S N 0.916 116.896 115.700 0.467 0.000 2.536 116 S HA 0.728 5.198 4.470 0.000 0.000 0.287 116 S C -0.426 174.354 174.600 0.300 0.000 1.101 116 S CA -0.544 57.883 58.200 0.378 0.000 0.950 116 S CB 1.861 65.277 63.200 0.361 0.000 1.056 116 S HN 0.969 nan 8.310 nan 0.000 0.481 117 T N -0.705 114.005 114.554 0.259 0.000 2.888 117 T HA 0.679 5.029 4.350 0.000 0.000 0.283 117 T C 1.170 175.906 174.700 0.060 0.000 1.013 117 T CA -0.325 61.883 62.100 0.181 0.000 0.938 117 T CB 0.572 69.595 68.868 0.259 0.000 1.298 117 T HN 0.569 nan 8.240 nan 0.000 0.580 118 A N -0.730 122.116 122.820 0.044 0.000 2.239 118 A HA 0.529 4.849 4.320 0.000 0.000 0.209 118 A C 1.861 179.431 177.584 -0.022 0.000 1.171 118 A CA 0.865 52.907 52.037 0.008 0.000 0.768 118 A CB -1.278 17.731 19.000 0.015 0.000 0.790 118 A HN 1.170 nan 8.150 nan 0.000 0.478 119 A N -1.146 121.652 122.820 -0.036 0.000 2.150 119 A HA 0.469 4.789 4.320 0.000 0.000 0.191 119 A C 0.720 178.198 177.584 -0.176 0.000 1.591 119 A CA -0.107 51.885 52.037 -0.075 0.000 1.142 119 A CB 0.701 19.689 19.000 -0.021 0.000 1.326 119 A HN 0.354 nan 8.150 nan 0.000 0.470 120 R N 0.112 120.469 120.500 -0.238 0.000 2.740 120 R HA 0.514 4.854 4.340 0.000 0.000 0.273 120 R C -1.577 174.379 176.300 -0.573 0.000 0.998 120 R CA -0.812 55.007 56.100 -0.470 0.000 0.900 120 R CB 1.077 31.019 30.300 -0.597 0.000 1.223 120 R HN 0.309 nan 8.270 nan 0.000 0.466 121 H N 1.643 120.512 119.070 -0.335 0.000 2.517 121 H HA 0.259 4.815 4.556 0.000 0.000 0.317 121 H C -0.773 174.319 175.328 -0.393 0.000 1.080 121 H CA -0.017 55.928 56.048 -0.173 0.000 1.301 121 H CB 0.792 30.577 29.762 0.037 0.000 1.425 121 H HN 0.406 nan 8.280 nan 0.000 0.471 122 Y N 0.340 120.606 120.300 -0.057 0.000 2.409 122 Y HA 0.464 5.014 4.550 0.000 0.000 0.339 122 Y C 0.178 175.899 175.900 -0.299 0.000 1.033 122 Y CA -0.979 56.921 58.100 -0.333 0.000 1.094 122 Y CB 1.694 39.836 38.460 -0.530 0.000 1.210 122 Y HN 0.660 nan 8.280 nan 0.000 0.456 123 A N 2.901 125.676 122.820 -0.074 0.000 2.256 123 A HA 0.436 4.756 4.320 0.000 0.000 0.317 123 A C -1.416 176.198 177.584 0.050 0.000 1.318 123 A CA -0.459 51.617 52.037 0.065 0.000 0.894 123 A CB -0.215 18.898 19.000 0.189 0.000 1.165 123 A HN 0.943 nan 8.150 nan 0.000 0.525 124 H N 1.925 120.965 119.070 -0.049 0.000 2.505 124 H HA 0.604 5.160 4.556 0.000 0.000 0.338 124 H C -0.016 175.394 175.328 0.137 0.000 1.057 124 H CA 0.027 56.096 56.048 0.034 0.000 1.202 124 H CB 1.288 31.086 29.762 0.060 0.000 1.466 124 H HN 0.634 nan 8.280 nan 0.000 0.499 125 T N 2.261 117.020 114.554 0.342 0.000 2.823 125 T HA 0.298 4.649 4.350 0.000 0.000 0.279 125 T C -0.727 174.146 174.700 0.289 0.000 0.998 125 T CA -0.882 61.425 62.100 0.345 0.000 0.994 125 T CB 1.556 70.606 68.868 0.302 0.000 0.960 125 T HN 0.679 nan 8.240 nan 0.000 0.448 126 D N 1.761 122.264 120.400 0.173 0.000 2.780 126 D HA 0.559 5.199 4.640 0.000 0.000 0.242 126 D C -1.084 175.159 176.300 -0.095 0.000 1.135 126 D CA -0.419 53.672 54.000 0.152 0.000 0.859 126 D CB 1.573 42.488 40.800 0.191 0.000 1.530 126 D HN 0.836 nan 8.370 nan 0.000 0.493 127 C N 4.535 123.700 119.300 -0.225 0.000 2.456 127 C HA 0.466 4.926 4.460 0.000 0.000 0.325 127 C C -1.243 173.670 174.990 -0.127 0.000 1.217 127 C CA -1.197 57.547 59.018 -0.456 0.000 1.687 127 C CB 1.754 28.773 27.740 -1.201 0.000 2.270 127 C HN 0.647 nan 8.230 nan 0.000 0.499 128 P HA 0.040 nan 4.420 nan 0.000 0.213 128 P C 0.571 177.922 177.300 0.085 0.000 1.170 128 P CA 1.327 64.422 63.100 -0.008 0.000 0.898 128 P CB 0.152 31.819 31.700 -0.055 0.000 0.787 129 G N -3.153 105.682 108.800 0.059 0.000 2.511 129 G HA2 0.236 4.196 3.960 0.000 0.000 0.318 129 G HA3 0.236 4.196 3.960 0.000 0.000 0.318 129 G C -0.019 175.046 174.900 0.274 0.000 1.210 129 G CA -0.167 45.018 45.100 0.141 0.000 0.969 129 G HN 0.068 nan 8.290 nan 0.000 0.484 130 H N 0.842 120.021 119.070 0.181 0.000 2.390 130 H HA -0.126 4.430 4.556 0.000 0.000 0.298 130 H C 2.514 177.953 175.328 0.184 0.000 1.106 130 H CA 2.766 58.963 56.048 0.248 0.000 1.297 130 H CB 0.003 29.798 29.762 0.055 0.000 1.375 130 H HN 0.463 nan 8.280 nan 0.000 0.509 131 A N 0.522 123.320 122.820 -0.037 0.000 1.933 131 A HA -0.188 4.133 4.320 0.000 0.000 0.218 131 A C 2.138 179.604 177.584 -0.197 0.000 1.175 131 A CA 1.783 53.727 52.037 -0.154 0.000 0.628 131 A CB -0.409 18.552 19.000 -0.064 0.000 0.814 131 A HN 0.612 nan 8.150 nan 0.000 0.444 132 D N -1.228 119.078 120.400 -0.157 0.000 2.117 132 D HA -0.164 4.476 4.640 0.000 0.000 0.197 132 D C 1.713 177.826 176.300 -0.312 0.000 0.987 132 D CA 1.507 55.355 54.000 -0.254 0.000 0.829 132 D CB -0.359 40.259 40.800 -0.303 0.000 0.961 132 D HN 0.653 nan 8.370 nan 0.000 0.460 133 Y N 1.291 121.455 120.300 -0.227 0.000 2.133 133 Y HA -0.177 4.373 4.550 0.000 0.000 0.287 133 Y C 2.713 178.437 175.900 -0.294 0.000 1.134 133 Y CA 0.494 58.416 58.100 -0.296 0.000 1.133 133 Y CB -0.696 37.466 38.460 -0.497 0.000 0.987 133 Y HN -0.214 nan 8.280 nan 0.000 0.502 134 V N 0.543 120.347 119.914 -0.183 0.000 2.231 134 V HA -0.377 3.743 4.120 0.000 0.000 0.248 134 V C 2.154 178.131 176.094 -0.194 0.000 1.054 134 V CA 2.235 64.420 62.300 -0.191 0.000 1.015 134 V CB -0.665 30.992 31.823 -0.277 0.000 0.638 134 V HN 0.387 nan 8.190 nan 0.000 0.444 135 K N 0.060 120.275 120.400 -0.309 0.000 2.002 135 K HA -0.212 4.109 4.320 0.000 0.000 0.209 135 K C 2.235 178.690 176.600 -0.243 0.000 1.048 135 K CA 1.610 57.654 56.287 -0.405 0.000 0.930 135 K CB -0.489 31.681 32.500 -0.550 0.000 0.714 135 K HN 0.438 nan 8.250 nan 0.000 0.438 136 N N 1.267 119.842 118.700 -0.208 0.000 2.069 136 N HA -0.172 4.568 4.740 0.000 0.000 0.191 136 N C 1.726 177.178 175.510 -0.098 0.000 1.031 136 N CA 1.612 54.573 53.050 -0.148 0.000 0.852 136 N CB -0.016 38.368 38.487 -0.170 0.000 1.018 136 N HN 0.195 nan 8.380 nan 0.000 0.423 137 M N -0.002 119.550 119.600 -0.081 0.000 2.254 137 M HA -0.023 4.457 4.480 0.000 0.000 0.265 137 M C 2.053 178.328 176.300 -0.042 0.000 1.066 137 M CA 0.952 56.228 55.300 -0.040 0.000 1.123 137 M CB -0.015 32.577 32.600 -0.013 0.000 1.388 137 M HN 0.125 nan 8.290 nan 0.000 0.425 138 I N -0.804 119.730 120.570 -0.061 0.000 2.480 138 I HA -0.141 4.029 4.170 0.000 0.000 0.251 138 I C 1.669 177.736 176.117 -0.084 0.000 1.124 138 I CA 1.025 62.289 61.300 -0.060 0.000 1.444 138 I CB -0.331 37.650 38.000 -0.031 0.000 1.098 138 I HN 0.182 nan 8.210 nan 0.000 0.428 139 T N 0.646 115.149 114.554 -0.085 0.000 3.148 139 T HA 0.100 4.450 4.350 0.000 0.000 0.253 139 T C 1.352 176.012 174.700 -0.067 0.000 1.134 139 T CA 0.676 62.730 62.100 -0.077 0.000 1.051 139 T CB -0.243 68.578 68.868 -0.079 0.000 0.959 139 T HN 0.593 nan 8.240 nan 0.000 0.525 140 G N 2.438 111.201 108.800 -0.061 0.000 2.390 140 G HA2 -0.324 3.636 3.960 0.000 0.000 0.299 140 G HA3 -0.324 3.636 3.960 0.000 0.000 0.299 140 G C 0.909 175.785 174.900 -0.040 0.000 1.002 140 G CA 0.851 45.925 45.100 -0.044 0.000 0.979 140 G HN 0.602 nan 8.290 nan 0.000 0.513 141 T N -2.829 111.699 114.554 -0.043 0.000 2.937 141 T HA 0.451 4.801 4.350 0.000 0.000 0.260 141 T C 1.322 176.001 174.700 -0.035 0.000 1.051 141 T CA 1.370 63.447 62.100 -0.037 0.000 1.141 141 T CB 0.448 69.294 68.868 -0.037 0.000 0.879 141 T HN 1.566 nan 8.240 nan 0.000 0.459 142 A N 2.865 125.669 122.820 -0.027 0.000 2.328 142 A HA 0.674 4.994 4.320 0.000 0.000 0.318 142 A C -2.657 174.916 177.584 -0.018 0.000 1.347 142 A CA -1.783 50.237 52.037 -0.029 0.000 0.842 142 A CB 0.280 19.289 19.000 0.016 0.000 1.148 142 A HN 0.170 nan 8.150 nan 0.000 0.499 143 P HA 0.263 nan 4.420 nan 0.000 0.267 143 P C -0.899 176.402 177.300 0.002 0.000 1.195 143 P CA 0.139 63.236 63.100 -0.005 0.000 0.773 143 P CB 0.390 32.090 31.700 -0.001 0.000 0.837 144 L N 2.380 123.610 121.223 0.011 0.000 2.505 144 L HA 0.265 4.605 4.340 0.000 0.000 0.266 144 L C 0.148 177.034 176.870 0.028 0.000 0.954 144 L CA 0.255 55.104 54.840 0.016 0.000 0.852 144 L CB 1.872 43.944 42.059 0.021 0.000 1.282 144 L HN 0.293 nan 8.230 nan 0.000 0.403 145 D N 2.634 123.050 120.400 0.027 0.000 2.355 145 D HA 0.339 4.979 4.640 0.000 0.000 0.206 145 D C 0.582 176.922 176.300 0.067 0.000 1.010 145 D CA 0.774 54.799 54.000 0.042 0.000 0.875 145 D CB 1.441 42.257 40.800 0.027 0.000 0.966 145 D HN 0.599 nan 8.370 nan 0.000 0.512 146 G N -0.414 108.423 108.800 0.061 0.000 2.579 146 G HA2 0.420 4.380 3.960 0.000 0.000 0.292 146 G HA3 0.420 4.380 3.960 0.000 0.000 0.292 146 G C -1.519 173.407 174.900 0.043 0.000 1.484 146 G CA -0.507 44.642 45.100 0.081 0.000 0.813 146 G HN 0.129 nan 8.290 nan 0.000 0.515 147 C N 0.221 119.550 119.300 0.049 0.000 2.561 147 C HA 0.689 5.149 4.460 0.000 0.000 0.319 147 C C 0.166 175.159 174.990 0.005 0.000 1.198 147 C CA -0.552 58.469 59.018 0.006 0.000 1.665 147 C CB 1.017 28.761 27.740 0.006 0.000 2.258 147 C HN 0.615 nan 8.230 nan 0.000 0.493 148 I N 3.160 123.722 120.570 -0.013 0.000 2.306 148 I HA 0.215 4.385 4.170 0.000 0.000 0.288 148 I C -0.375 175.760 176.117 0.030 0.000 1.036 148 I CA -0.242 61.068 61.300 0.017 0.000 1.221 148 I CB 0.761 38.770 38.000 0.016 0.000 1.385 148 I HN 0.398 nan 8.210 nan 0.000 0.472 149 L N 9.194 130.429 121.223 0.020 0.000 2.283 149 L HA 0.347 4.687 4.340 0.000 0.000 0.287 149 L C -0.336 176.574 176.870 0.067 0.000 1.073 149 L CA 0.028 54.872 54.840 0.006 0.000 0.822 149 L CB 0.908 42.929 42.059 -0.063 0.000 1.186 149 L HN 0.254 nan 8.230 nan 0.000 0.436 150 V N 6.240 126.213 119.914 0.098 0.000 2.407 150 V HA 0.463 4.583 4.120 0.000 0.000 0.278 150 V C -0.186 176.006 176.094 0.164 0.000 1.037 150 V CA -0.530 61.874 62.300 0.173 0.000 0.900 150 V CB 1.487 33.438 31.823 0.214 0.000 0.983 150 V HN 0.513 nan 8.190 nan 0.000 0.459 151 V N 4.278 124.275 119.914 0.138 0.000 2.447 151 V HA 0.562 4.682 4.120 0.000 0.000 0.292 151 V C 0.413 176.500 176.094 -0.012 0.000 1.021 151 V CA -0.823 61.577 62.300 0.167 0.000 0.850 151 V CB 1.684 33.541 31.823 0.056 0.000 1.005 151 V HN 0.977 nan 8.190 nan 0.000 0.426 152 A N 3.711 126.391 122.820 -0.234 0.000 2.522 152 A HA 0.556 4.876 4.320 0.000 0.000 0.256 152 A C 1.641 179.051 177.584 -0.290 0.000 1.086 152 A CA 0.548 52.358 52.037 -0.378 0.000 0.763 152 A CB 0.397 18.980 19.000 -0.695 0.000 1.024 152 A HN 1.474 nan 8.150 nan 0.000 0.502 153 A N 3.500 126.203 122.820 -0.194 0.000 1.903 153 A HA -0.274 4.046 4.320 0.000 0.000 0.219 153 A C 1.789 179.288 177.584 -0.143 0.000 1.191 153 A CA 2.315 54.261 52.037 -0.152 0.000 0.638 153 A CB -0.840 18.080 19.000 -0.134 0.000 0.823 153 A HN 1.083 nan 8.150 nan 0.000 0.451 154 N N -0.524 118.084 118.700 -0.152 0.000 2.459 154 N HA -0.078 4.662 4.740 0.000 0.000 0.181 154 N C 0.749 176.176 175.510 -0.139 0.000 1.046 154 N CA 1.573 54.547 53.050 -0.126 0.000 0.904 154 N CB -0.268 38.154 38.487 -0.109 0.000 0.964 154 N HN 0.529 nan 8.380 nan 0.000 0.444 155 D N -0.646 119.629 120.400 -0.208 0.000 2.394 155 D HA 0.175 4.815 4.640 0.000 0.000 0.226 155 D C 1.054 177.282 176.300 -0.120 0.000 0.990 155 D CA 1.030 54.917 54.000 -0.188 0.000 0.902 155 D CB 0.196 40.806 40.800 -0.317 0.000 1.038 155 D HN 0.359 nan 8.370 nan 0.000 0.499 156 G N 2.307 111.033 108.800 -0.124 0.000 2.855 156 G HA2 -0.188 3.772 3.960 0.000 0.000 0.352 156 G HA3 -0.188 3.772 3.960 0.000 0.000 0.352 156 G C -2.583 172.321 174.900 0.008 0.000 1.415 156 G CA -0.775 44.290 45.100 -0.059 0.000 0.871 156 G HN -0.022 nan 8.290 nan 0.000 0.543 157 P HA 0.184 nan 4.420 nan 0.000 0.264 157 P C 0.020 177.290 177.300 -0.050 0.000 1.193 157 P CA 0.461 63.548 63.100 -0.020 0.000 0.763 157 P CB 0.544 32.213 31.700 -0.052 0.000 0.810 158 M N 4.699 124.239 119.600 -0.099 0.000 2.849 158 M HA 0.305 4.786 4.480 0.000 0.000 0.299 158 M C -1.509 174.715 176.300 -0.126 0.000 1.223 158 M CA -2.563 52.611 55.300 -0.210 0.000 0.856 158 M CB 0.541 32.761 32.600 -0.634 0.000 1.680 158 M HN 0.023 nan 8.290 nan 0.000 0.506 159 P HA -0.145 nan 4.420 nan 0.000 0.215 159 P C 1.090 178.318 177.300 -0.121 0.000 1.157 159 P CA 1.661 64.734 63.100 -0.044 0.000 0.874 159 P CB 0.140 31.830 31.700 -0.016 0.000 0.790 160 Q N -1.485 118.235 119.800 -0.134 0.000 2.224 160 Q HA -0.097 4.243 4.340 0.000 0.000 0.203 160 Q C 1.988 177.613 176.000 -0.626 0.000 0.970 160 Q CA 1.545 56.994 55.803 -0.591 0.000 0.865 160 Q CB -0.710 27.437 28.738 -0.985 0.000 0.922 160 Q HN 0.280 nan 8.270 nan 0.000 0.445 161 T N 0.789 115.111 114.554 -0.385 0.000 2.684 161 T HA -0.167 4.183 4.350 0.000 0.000 0.267 161 T C 1.657 176.153 174.700 -0.339 0.000 1.036 161 T CA 1.324 63.219 62.100 -0.342 0.000 1.148 161 T CB -0.135 68.602 68.868 -0.218 0.000 0.863 161 T HN 0.314 nan 8.240 nan 0.000 0.436 162 R N 1.018 121.323 120.500 -0.325 0.000 2.075 162 R HA -0.007 4.333 4.340 0.000 0.000 0.232 162 R C 2.538 178.683 176.300 -0.259 0.000 1.126 162 R CA 1.189 56.998 56.100 -0.486 0.000 0.963 162 R CB -0.239 29.932 30.300 -0.214 0.000 0.858 162 R HN 0.544 nan 8.270 nan 0.000 0.435 163 E N 0.174 120.337 120.200 -0.061 0.000 2.077 163 E HA -0.177 4.173 4.350 0.000 0.000 0.193 163 E C 1.911 178.649 176.600 0.231 0.000 0.989 163 E CA 1.135 57.623 56.400 0.147 0.000 0.800 163 E CB -0.150 29.688 29.700 0.230 0.000 0.746 163 E HN 0.602 nan 8.360 nan 0.000 0.452 164 H N 0.419 119.482 119.070 -0.012 0.000 2.387 164 H HA -0.065 4.491 4.556 0.000 0.000 0.299 164 H C 2.368 177.689 175.328 -0.012 0.000 1.090 164 H CA 0.543 56.573 56.048 -0.030 0.000 1.332 164 H CB 0.086 29.756 29.762 -0.153 0.000 1.386 164 H HN 0.091 nan 8.280 nan 0.000 0.516 165 L N 0.210 121.451 121.223 0.029 0.000 2.046 165 L HA -0.197 4.143 4.340 0.000 0.000 0.208 165 L C 2.517 179.582 176.870 0.325 0.000 1.077 165 L CA 0.504 55.367 54.840 0.038 0.000 0.747 165 L CB -0.206 41.669 42.059 -0.307 0.000 0.896 165 L HN 0.226 nan 8.230 nan 0.000 0.432 166 L N -0.165 121.265 121.223 0.345 0.000 1.994 166 L HA -0.225 4.115 4.340 0.000 0.000 0.208 166 L C 2.338 179.376 176.870 0.280 0.000 1.071 166 L CA 1.760 56.887 54.840 0.479 0.000 0.745 166 L CB -0.501 41.849 42.059 0.485 0.000 0.892 166 L HN 0.083 nan 8.230 nan 0.000 0.431 167 L N -0.664 120.693 121.223 0.223 0.000 2.042 167 L HA -0.235 4.105 4.340 0.000 0.000 0.210 167 L C 2.644 179.599 176.870 0.143 0.000 1.076 167 L CA 1.361 56.294 54.840 0.155 0.000 0.749 167 L CB -0.814 41.319 42.059 0.123 0.000 0.893 167 L HN 0.431 nan 8.230 nan 0.000 0.432 168 A N -0.209 122.718 122.820 0.178 0.000 1.902 168 A HA -0.266 4.054 4.320 0.000 0.000 0.217 168 A C 2.302 180.013 177.584 0.212 0.000 1.181 168 A CA 1.883 54.033 52.037 0.189 0.000 0.623 168 A CB -0.469 18.662 19.000 0.218 0.000 0.818 168 A HN 0.283 nan 8.150 nan 0.000 0.443 169 R N 0.018 120.671 120.500 0.255 0.000 2.073 169 R HA -0.114 4.226 4.340 0.000 0.000 0.234 169 R C 2.249 178.566 176.300 0.029 0.000 1.134 169 R CA 2.176 58.307 56.100 0.051 0.000 0.952 169 R CB -0.694 29.590 30.300 -0.028 0.000 0.850 169 R HN 0.682 nan 8.270 nan 0.000 0.433 170 Q N -0.052 119.791 119.800 0.072 0.000 2.226 170 Q HA -0.089 4.251 4.340 0.000 0.000 0.204 170 Q C 1.967 177.994 176.000 0.046 0.000 0.975 170 Q CA 1.701 57.537 55.803 0.055 0.000 0.866 170 Q CB -0.236 28.547 28.738 0.076 0.000 0.915 170 Q HN 0.613 nan 8.270 nan 0.000 0.440 171 I N -4.634 115.967 120.570 0.052 0.000 3.251 171 I HA 0.236 4.406 4.170 0.000 0.000 0.277 171 I C 1.160 177.297 176.117 0.033 0.000 1.268 171 I CA 1.007 62.330 61.300 0.038 0.000 1.449 171 I CB 0.190 38.212 38.000 0.037 0.000 1.083 171 I HN 0.193 nan 8.210 nan 0.000 0.464 172 G N 1.092 109.911 108.800 0.031 0.000 2.227 172 G HA2 -0.160 3.800 3.960 0.000 0.000 0.168 172 G HA3 -0.160 3.800 3.960 0.000 0.000 0.168 172 G C 0.057 174.971 174.900 0.025 0.000 1.006 172 G CA -0.076 45.035 45.100 0.018 0.000 0.684 172 G HN 0.185 nan 8.290 nan 0.000 0.489 173 V N 1.646 121.596 119.914 0.061 0.000 2.439 173 V HA 0.271 4.391 4.120 0.000 0.000 0.271 173 V C 1.182 177.331 176.094 0.093 0.000 1.040 173 V CA 0.751 63.114 62.300 0.106 0.000 1.002 173 V CB 1.149 33.075 31.823 0.172 0.000 1.000 173 V HN 0.465 nan 8.190 nan 0.000 0.477 174 E N 2.931 123.129 120.200 -0.002 0.000 2.476 174 E HA 0.145 4.496 4.350 0.000 0.000 0.199 174 E C -0.132 176.280 176.600 -0.314 0.000 1.021 174 E CA 0.066 56.348 56.400 -0.197 0.000 0.907 174 E CB 0.475 29.985 29.700 -0.318 0.000 0.974 174 E HN 0.708 nan 8.360 nan 0.000 0.489 175 H N 0.136 119.291 119.070 0.142 0.000 2.609 175 H HA 0.407 4.963 4.556 0.000 0.000 0.344 175 H C -0.787 174.631 175.328 0.150 0.000 1.040 175 H CA -0.463 55.621 56.048 0.061 0.000 1.216 175 H CB 1.956 31.544 29.762 -0.290 0.000 1.529 175 H HN -0.171 nan 8.280 nan 0.000 0.519 176 V N 3.229 123.350 119.914 0.346 0.000 2.876 176 V HA 0.363 4.483 4.120 0.000 0.000 0.312 176 V C -0.260 175.985 176.094 0.251 0.000 1.085 176 V CA -0.826 61.567 62.300 0.154 0.000 0.945 176 V CB 2.831 34.541 31.823 -0.189 0.000 1.017 176 V HN 0.446 nan 8.190 nan 0.000 0.428 177 V N 3.566 123.565 119.914 0.142 0.000 2.540 177 V HA 0.519 4.639 4.120 0.000 0.000 0.302 177 V C -0.445 175.682 176.094 0.054 0.000 1.035 177 V CA -0.627 61.739 62.300 0.110 0.000 0.873 177 V CB 2.077 33.971 31.823 0.119 0.000 0.992 177 V HN 0.597 nan 8.190 nan 0.000 0.428 178 V N 4.906 124.839 119.914 0.031 0.000 2.394 178 V HA 0.371 4.491 4.120 0.000 0.000 0.282 178 V C -0.969 175.181 176.094 0.094 0.000 1.031 178 V CA -0.671 61.650 62.300 0.034 0.000 0.881 178 V CB 1.421 33.232 31.823 -0.020 0.000 0.982 178 V HN 0.772 nan 8.190 nan 0.000 0.451 179 Y N 4.585 124.874 120.300 -0.018 0.000 2.402 179 Y HA 0.533 5.083 4.550 0.000 0.000 0.332 179 Y C -0.125 175.768 175.900 -0.012 0.000 0.960 179 Y CA -0.770 57.322 58.100 -0.014 0.000 1.228 179 Y CB 1.602 40.062 38.460 -0.000 0.000 1.120 179 Y HN 0.405 nan 8.280 nan 0.000 0.491 180 V N 7.240 126.917 119.914 -0.395 0.000 2.352 180 V HA 0.078 4.198 4.120 0.000 0.000 0.253 180 V C 0.277 176.050 176.094 -0.535 0.000 1.083 180 V CA -0.302 61.803 62.300 -0.324 0.000 0.993 180 V CB -0.338 31.343 31.823 -0.237 0.000 1.111 180 V HN 0.757 nan 8.190 nan 0.000 0.490 181 N N 3.545 122.044 118.700 -0.336 0.000 2.379 181 N HA 0.247 4.987 4.740 0.000 0.000 0.260 181 N C 0.482 175.907 175.510 -0.142 0.000 1.254 181 N CA -0.363 52.560 53.050 -0.212 0.000 0.958 181 N CB 0.358 38.924 38.487 0.131 0.000 1.208 181 N HN 0.551 nan 8.380 nan 0.000 0.532 182 K N -1.195 119.166 120.400 -0.066 0.000 3.069 182 K HA -0.212 4.108 4.320 0.000 0.000 0.267 182 K C 0.271 176.818 176.600 -0.089 0.000 1.082 182 K CA 0.558 56.804 56.287 -0.067 0.000 0.782 182 K CB -1.994 30.456 32.500 -0.083 0.000 1.230 182 K HN 0.530 nan 8.250 nan 0.000 0.488 183 A N 1.224 123.981 122.820 -0.105 0.000 2.172 183 A HA -0.178 4.142 4.320 0.000 0.000 0.216 183 A C 1.899 179.443 177.584 -0.067 0.000 1.154 183 A CA 1.612 53.589 52.037 -0.099 0.000 0.701 183 A CB -0.180 18.751 19.000 -0.116 0.000 0.789 183 A HN 0.606 nan 8.150 nan 0.000 0.465 184 D N 0.092 120.461 120.400 -0.053 0.000 2.194 184 D HA 0.049 4.689 4.640 0.000 0.000 0.204 184 D C 1.414 177.689 176.300 -0.041 0.000 0.964 184 D CA 1.109 55.085 54.000 -0.040 0.000 0.846 184 D CB -0.374 40.409 40.800 -0.029 0.000 0.962 184 D HN 0.336 nan 8.370 nan 0.000 0.490 185 A N 0.794 123.586 122.820 -0.048 0.000 2.327 185 A HA 0.350 4.670 4.320 0.000 0.000 0.228 185 A C 0.479 178.032 177.584 -0.052 0.000 1.275 185 A CA -0.339 51.670 52.037 -0.047 0.000 0.875 185 A CB -0.078 18.893 19.000 -0.049 0.000 0.925 185 A HN 0.104 nan 8.150 nan 0.000 0.493 186 V N 1.053 120.935 119.914 -0.054 0.000 2.370 186 V HA 0.142 4.262 4.120 0.000 0.000 0.279 186 V C 0.611 176.679 176.094 -0.044 0.000 1.029 186 V CA -0.409 61.858 62.300 -0.055 0.000 0.870 186 V CB 1.439 33.224 31.823 -0.064 0.000 0.984 186 V HN 0.492 nan 8.190 nan 0.000 0.451 187 Q N 1.788 121.564 119.800 -0.040 0.000 2.403 187 Q HA 0.171 4.511 4.340 0.000 0.000 0.203 187 Q C -0.414 175.566 176.000 -0.033 0.000 0.932 187 Q CA 0.454 56.237 55.803 -0.034 0.000 0.945 187 Q CB 0.429 29.149 28.738 -0.030 0.000 1.045 187 Q HN 0.730 nan 8.270 nan 0.000 0.511 188 D N -0.557 119.821 120.400 -0.037 0.000 2.736 188 D HA 0.061 4.701 4.640 0.000 0.000 0.243 188 D C 0.436 176.712 176.300 -0.039 0.000 1.304 188 D CA -0.075 53.904 54.000 -0.035 0.000 0.934 188 D CB 1.826 42.606 40.800 -0.033 0.000 1.382 188 D HN -0.077 nan 8.370 nan 0.000 0.571 189 S N 1.223 116.901 115.700 -0.036 0.000 2.507 189 S HA -0.152 4.319 4.470 0.000 0.000 0.235 189 S C 1.198 175.775 174.600 -0.038 0.000 0.988 189 S CA 0.756 58.932 58.200 -0.039 0.000 0.944 189 S CB 0.081 63.260 63.200 -0.034 0.000 0.762 189 S HN 0.248 nan 8.310 nan 0.000 0.526 190 E N 1.289 121.469 120.200 -0.034 0.000 2.152 190 E HA 0.065 4.416 4.350 0.000 0.000 0.192 190 E C 1.801 178.380 176.600 -0.037 0.000 0.983 190 E CA 0.904 57.285 56.400 -0.032 0.000 0.818 190 E CB -0.505 29.179 29.700 -0.027 0.000 0.758 190 E HN 0.560 nan 8.360 nan 0.000 0.467 191 M N -0.014 119.561 119.600 -0.042 0.000 2.213 191 M HA -0.106 4.374 4.480 0.000 0.000 0.263 191 M C 1.610 177.877 176.300 -0.056 0.000 1.062 191 M CA 1.172 56.443 55.300 -0.049 0.000 1.105 191 M CB 0.027 32.595 32.600 -0.054 0.000 1.385 191 M HN 0.019 nan 8.290 nan 0.000 0.417 192 V N -0.380 119.500 119.914 -0.058 0.000 2.302 192 V HA -0.195 3.925 4.120 0.000 0.000 0.243 192 V C 2.254 178.314 176.094 -0.057 0.000 1.036 192 V CA 2.046 64.306 62.300 -0.067 0.000 1.020 192 V CB -0.930 30.850 31.823 -0.071 0.000 0.657 192 V HN 0.574 nan 8.190 nan 0.000 0.453 193 E N 0.216 120.388 120.200 -0.047 0.000 2.118 193 E HA -0.228 4.122 4.350 0.000 0.000 0.195 193 E C 2.176 178.755 176.600 -0.035 0.000 0.992 193 E CA 1.422 57.798 56.400 -0.039 0.000 0.804 193 E CB -0.124 29.557 29.700 -0.032 0.000 0.741 193 E HN 0.568 nan 8.360 nan 0.000 0.458 194 L N 0.081 121.283 121.223 -0.035 0.000 2.056 194 L HA -0.126 4.214 4.340 0.000 0.000 0.207 194 L C 2.627 179.477 176.870 -0.033 0.000 1.078 194 L CA 0.723 55.545 54.840 -0.030 0.000 0.749 194 L CB -0.425 41.616 42.059 -0.029 0.000 0.901 194 L HN 0.145 nan 8.230 nan 0.000 0.433 195 V N -0.020 119.868 119.914 -0.043 0.000 2.427 195 V HA -0.240 3.880 4.120 0.000 0.000 0.248 195 V C 2.348 178.416 176.094 -0.043 0.000 1.051 195 V CA 1.762 64.034 62.300 -0.046 0.000 1.048 195 V CB -0.153 31.632 31.823 -0.063 0.000 0.666 195 V HN 0.465 nan 8.190 nan 0.000 0.456 196 E N -0.177 119.995 120.200 -0.046 0.000 2.077 196 E HA -0.208 4.142 4.350 0.000 0.000 0.193 196 E C 2.210 178.794 176.600 -0.027 0.000 0.989 196 E CA 1.631 58.005 56.400 -0.043 0.000 0.800 196 E CB -0.201 29.471 29.700 -0.046 0.000 0.746 196 E HN 0.565 nan 8.360 nan 0.000 0.452 197 L N 0.803 122.013 121.223 -0.022 0.000 2.017 197 L HA -0.207 4.133 4.340 0.000 0.000 0.208 197 L C 2.711 179.580 176.870 -0.002 0.000 1.073 197 L CA 1.356 56.190 54.840 -0.010 0.000 0.745 197 L CB -0.433 41.620 42.059 -0.010 0.000 0.894 197 L HN 0.179 nan 8.230 nan 0.000 0.432 198 E N 0.814 121.010 120.200 -0.007 0.000 2.110 198 E HA -0.232 4.118 4.350 0.000 0.000 0.193 198 E C 2.271 178.873 176.600 0.003 0.000 0.988 198 E CA 1.210 57.610 56.400 -0.000 0.000 0.804 198 E CB -0.014 29.680 29.700 -0.010 0.000 0.745 198 E HN 0.480 nan 8.360 nan 0.000 0.458 199 I N 0.399 120.962 120.570 -0.011 0.000 2.252 199 I HA -0.236 3.934 4.170 0.000 0.000 0.245 199 I C 2.643 178.762 176.117 0.004 0.000 1.102 199 I CA 1.008 62.298 61.300 -0.017 0.000 1.385 199 I CB -0.234 37.744 38.000 -0.036 0.000 1.064 199 I HN 0.077 nan 8.210 nan 0.000 0.414 200 R N 0.713 121.218 120.500 0.008 0.000 2.096 200 R HA -0.162 4.178 4.340 0.000 0.000 0.235 200 R C 2.083 178.418 176.300 0.058 0.000 1.127 200 R CA 1.315 57.432 56.100 0.028 0.000 0.968 200 R CB -0.269 30.041 30.300 0.016 0.000 0.861 200 R HN 0.483 nan 8.270 nan 0.000 0.440 201 E N 0.537 120.769 120.200 0.053 0.000 2.107 201 E HA -0.171 4.179 4.350 0.000 0.000 0.191 201 E C 1.902 178.573 176.600 0.118 0.000 0.982 201 E CA 0.685 57.129 56.400 0.073 0.000 0.809 201 E CB -0.051 29.682 29.700 0.054 0.000 0.756 201 E HN 0.110 nan 8.360 nan 0.000 0.459 202 L N 1.058 122.348 121.223 0.112 0.000 2.056 202 L HA -0.140 4.200 4.340 0.000 0.000 0.207 202 L C 2.029 179.055 176.870 0.260 0.000 1.078 202 L CA 1.442 56.384 54.840 0.170 0.000 0.749 202 L CB -0.280 41.804 42.059 0.042 0.000 0.901 202 L HN 0.092 nan 8.230 nan 0.000 0.433 203 L N -1.146 120.176 121.223 0.165 0.000 1.989 203 L HA -0.241 4.099 4.340 0.000 0.000 0.211 203 L C 2.367 179.449 176.870 0.353 0.000 1.071 203 L CA 1.974 56.957 54.840 0.238 0.000 0.749 203 L CB -1.074 41.061 42.059 0.127 0.000 0.890 203 L HN 0.261 nan 8.230 nan 0.000 0.431 204 T N -1.125 113.566 114.554 0.228 0.000 2.788 204 T HA -0.252 4.098 4.350 0.000 0.000 0.268 204 T C 1.748 176.547 174.700 0.165 0.000 1.044 204 T CA 1.562 63.767 62.100 0.175 0.000 1.139 204 T CB -0.186 68.749 68.868 0.112 0.000 0.867 204 T HN 0.411 nan 8.240 nan 0.000 0.454 205 E N 0.161 120.483 120.200 0.204 0.000 2.118 205 E HA -0.135 4.216 4.350 0.000 0.000 0.195 205 E C 0.633 177.250 176.600 0.028 0.000 0.992 205 E CA 1.011 57.488 56.400 0.128 0.000 0.804 205 E CB -0.138 29.686 29.700 0.207 0.000 0.741 205 E HN 0.497 nan 8.360 nan 0.000 0.458 206 F N -0.396 119.632 119.950 0.129 0.000 2.660 206 F HA 0.343 4.870 4.527 0.000 0.000 0.297 206 F C 1.383 177.194 175.800 0.020 0.000 1.132 206 F CA 0.525 58.609 58.000 0.140 0.000 1.372 206 F CB 0.930 40.089 39.000 0.266 0.000 1.003 206 F HN 0.212 nan 8.300 nan 0.000 0.524 207 G N -1.105 107.734 108.800 0.065 0.000 2.176 207 G HA2 -0.314 3.646 3.960 0.000 0.000 0.253 207 G HA3 -0.314 3.646 3.960 0.000 0.000 0.253 207 G C 0.036 174.822 174.900 -0.191 0.000 0.979 207 G CA -0.316 44.714 45.100 -0.117 0.000 0.641 207 G HN 0.327 nan 8.290 nan 0.000 0.530 208 Y N 0.175 120.534 120.300 0.098 0.000 2.403 208 Y HA 0.591 5.141 4.550 0.000 0.000 0.323 208 Y C 1.113 177.065 175.900 0.087 0.000 1.226 208 Y CA -0.789 57.360 58.100 0.082 0.000 1.235 208 Y CB 0.856 39.380 38.460 0.107 0.000 1.248 208 Y HN -0.076 nan 8.280 nan 0.000 0.489 209 K N 1.528 122.087 120.400 0.264 0.000 2.111 209 K HA 0.109 4.429 4.320 0.000 0.000 0.249 209 K C 1.143 177.850 176.600 0.179 0.000 1.157 209 K CA 0.035 56.437 56.287 0.192 0.000 1.048 209 K CB 0.048 32.664 32.500 0.192 0.000 1.498 209 K HN 1.046 nan 8.250 nan 0.000 0.344 210 G N 2.761 111.652 108.800 0.152 0.000 2.503 210 G HA2 -0.316 3.644 3.960 0.000 0.000 0.221 210 G HA3 -0.316 3.644 3.960 0.000 0.000 0.221 210 G C 1.360 176.293 174.900 0.055 0.000 1.131 210 G CA 0.825 45.986 45.100 0.102 0.000 0.756 210 G HN 0.633 nan 8.290 nan 0.000 0.572 211 E N 0.856 121.089 120.200 0.056 0.000 2.274 211 E HA -0.092 4.259 4.350 0.000 0.000 0.194 211 E C 1.873 178.482 176.600 0.015 0.000 0.996 211 E CA 1.332 57.750 56.400 0.031 0.000 0.840 211 E CB -0.295 29.426 29.700 0.036 0.000 0.772 211 E HN 0.664 nan 8.360 nan 0.000 0.491 212 E N 0.815 121.036 120.200 0.035 0.000 2.415 212 E HA 0.033 4.384 4.350 0.000 0.000 0.197 212 E C -0.217 176.279 176.600 -0.175 0.000 1.007 212 E CA 0.031 56.435 56.400 0.006 0.000 0.890 212 E CB 0.393 30.176 29.700 0.137 0.000 0.891 212 E HN 0.009 nan 8.360 nan 0.000 0.496 213 T N 3.913 118.388 114.554 -0.131 0.000 2.817 213 T HA 0.150 4.500 4.350 0.000 0.000 0.295 213 T C -2.499 172.022 174.700 -0.299 0.000 0.958 213 T CA -1.001 60.932 62.100 -0.279 0.000 1.157 213 T CB 1.100 69.945 68.868 -0.039 0.000 0.898 213 T HN 0.083 nan 8.240 nan 0.000 0.536 214 P HA 0.286 nan 4.420 nan 0.000 0.271 214 P C -0.622 176.610 177.300 -0.113 0.000 1.226 214 P CA -0.084 62.874 63.100 -0.237 0.000 0.765 214 P CB 0.316 31.875 31.700 -0.234 0.000 0.835 215 I N 4.781 125.304 120.570 -0.078 0.000 2.410 215 I HA 0.321 4.492 4.170 0.000 0.000 0.286 215 I C -0.344 175.748 176.117 -0.043 0.000 1.009 215 I CA -0.791 60.478 61.300 -0.052 0.000 1.111 215 I CB 1.364 39.327 38.000 -0.061 0.000 1.262 215 I HN 0.114 nan 8.210 nan 0.000 0.443 216 I N 7.166 127.727 120.570 -0.016 0.000 2.412 216 I HA 0.362 4.532 4.170 0.000 0.000 0.296 216 I C -0.075 175.936 176.117 -0.177 0.000 0.987 216 I CA -0.636 60.656 61.300 -0.014 0.000 1.180 216 I CB 1.821 39.906 38.000 0.141 0.000 1.340 216 I HN 0.123 nan 8.210 nan 0.000 0.455 217 V N 5.144 124.945 119.914 -0.189 0.000 2.459 217 V HA 0.986 5.106 4.120 0.000 0.000 0.295 217 V C 0.420 176.346 176.094 -0.279 0.000 1.029 217 V CA -0.232 61.895 62.300 -0.288 0.000 0.874 217 V CB 0.892 32.613 31.823 -0.170 0.000 0.985 217 V HN 0.996 nan 8.190 nan 0.000 0.438 218 G N 2.524 111.070 108.800 -0.425 0.000 2.427 218 G HA2 0.482 4.443 3.960 0.000 0.000 0.306 218 G HA3 0.482 4.443 3.960 0.000 0.000 0.306 218 G C -1.309 173.521 174.900 -0.118 0.000 1.280 218 G CA -0.080 44.909 45.100 -0.185 0.000 0.837 218 G HN 0.692 nan 8.290 nan 0.000 0.482 219 S N -0.491 115.245 115.700 0.059 0.000 2.667 219 S HA 0.562 5.033 4.470 0.000 0.000 0.304 219 S C 1.241 175.934 174.600 0.156 0.000 1.135 219 S CA 0.683 58.932 58.200 0.080 0.000 1.125 219 S CB 0.755 63.967 63.200 0.020 0.000 0.996 219 S HN 1.720 nan 8.310 nan 0.000 0.474 220 A N 4.732 127.697 122.820 0.241 0.000 2.024 220 A HA -0.030 4.290 4.320 0.000 0.000 0.220 220 A C 1.860 179.469 177.584 0.043 0.000 1.164 220 A CA 1.389 53.504 52.037 0.129 0.000 0.643 220 A CB -0.532 18.544 19.000 0.125 0.000 0.806 220 A HN 0.798 nan 8.150 nan 0.000 0.451 221 L N -0.433 120.809 121.223 0.032 0.000 2.005 221 L HA -0.119 4.221 4.340 0.000 0.000 0.207 221 L C 2.476 179.341 176.870 -0.010 0.000 1.072 221 L CA 2.146 56.978 54.840 -0.013 0.000 0.744 221 L CB -0.972 41.071 42.059 -0.028 0.000 0.895 221 L HN 0.441 nan 8.230 nan 0.000 0.433 222 C N -0.229 119.073 119.300 0.003 0.000 2.413 222 C HA -0.146 4.314 4.460 0.000 0.000 0.277 222 C C 2.992 177.982 174.990 -0.000 0.000 1.265 222 C CA 0.725 59.743 59.018 -0.000 0.000 1.752 222 C CB -1.691 26.051 27.740 0.004 0.000 1.998 222 C HN 0.715 nan 8.230 nan 0.000 0.489 223 A N -0.118 122.706 122.820 0.005 0.000 1.898 223 A HA -0.086 4.234 4.320 0.000 0.000 0.216 223 A C 2.019 179.588 177.584 -0.024 0.000 1.181 223 A CA 1.437 53.467 52.037 -0.012 0.000 0.620 223 A CB -0.583 18.406 19.000 -0.018 0.000 0.819 223 A HN 0.480 nan 8.150 nan 0.000 0.442 224 L N 0.217 121.430 121.223 -0.017 0.000 2.093 224 L HA -0.053 4.287 4.340 0.000 0.000 0.208 224 L C 1.460 178.335 176.870 0.009 0.000 1.085 224 L CA 2.010 56.848 54.840 -0.004 0.000 0.755 224 L CB -0.442 41.616 42.059 -0.001 0.000 0.904 224 L HN 0.492 nan 8.230 nan 0.000 0.435 225 E N -0.420 119.779 120.200 -0.003 0.000 2.394 225 E HA 0.056 4.406 4.350 0.000 0.000 0.191 225 E C -0.351 176.250 176.600 0.001 0.000 1.044 225 E CA -0.111 56.290 56.400 0.001 0.000 0.939 225 E CB 0.050 29.744 29.700 -0.010 0.000 1.089 225 E HN 0.463 nan 8.360 nan 0.000 0.456 226 Q N 0.751 120.550 119.800 -0.002 0.000 2.431 226 Q HA -0.249 4.091 4.340 0.000 0.000 0.344 226 Q C -0.507 175.491 176.000 -0.004 0.000 1.384 226 Q CA 0.710 56.510 55.803 -0.005 0.000 0.984 226 Q CB -1.222 27.516 28.738 -0.000 0.000 1.204 226 Q HN 0.279 nan 8.270 nan 0.000 0.392 227 R N 0.104 120.601 120.500 -0.005 0.000 2.888 227 R HA 0.302 4.643 4.340 0.000 0.000 0.266 227 R C -0.648 175.648 176.300 -0.005 0.000 1.020 227 R CA -1.179 54.918 56.100 -0.005 0.000 0.963 227 R CB 0.981 31.277 30.300 -0.007 0.000 1.197 227 R HN 0.141 nan 8.270 nan 0.000 0.481 228 D N 1.559 121.956 120.400 -0.006 0.000 3.164 228 D HA -0.133 4.507 4.640 0.000 0.000 0.200 228 D C -1.909 174.389 176.300 -0.004 0.000 1.222 228 D CA 0.293 54.289 54.000 -0.006 0.000 0.871 228 D CB -0.376 40.419 40.800 -0.008 0.000 0.831 228 D HN 0.326 nan 8.370 nan 0.000 0.389 229 P HA -0.223 nan 4.420 nan 0.000 0.216 229 P C 1.646 178.945 177.300 -0.001 0.000 1.150 229 P CA 1.258 64.356 63.100 -0.004 0.000 0.843 229 P CB 0.214 31.911 31.700 -0.006 0.000 0.787 230 E N -0.103 120.095 120.200 -0.003 0.000 2.204 230 E HA -0.148 4.202 4.350 0.000 0.000 0.195 230 E C 1.812 178.411 176.600 -0.002 0.000 0.990 230 E CA 1.321 57.718 56.400 -0.004 0.000 0.821 230 E CB -1.269 28.426 29.700 -0.009 0.000 0.750 230 E HN 0.302 nan 8.360 nan 0.000 0.477 231 L N -0.130 121.092 121.223 -0.001 0.000 2.286 231 L HA 0.218 4.558 4.340 0.000 0.000 0.203 231 L C 2.262 179.150 176.870 0.029 0.000 1.068 231 L CA 0.699 55.540 54.840 0.001 0.000 0.811 231 L CB -0.277 41.777 42.059 -0.009 0.000 0.989 231 L HN 0.246 nan 8.230 nan 0.000 0.467 232 G N -0.119 108.696 108.800 0.025 0.000 2.542 232 G HA2 -0.111 3.849 3.960 0.000 0.000 0.211 232 G HA3 -0.111 3.849 3.960 0.000 0.000 0.211 232 G C 1.175 176.091 174.900 0.027 0.000 1.702 232 G CA 0.268 45.389 45.100 0.036 0.000 0.935 232 G HN 0.078 nan 8.290 nan 0.000 0.509 233 L N 1.013 122.236 121.223 -0.000 0.000 2.011 233 L HA -0.211 4.129 4.340 0.000 0.000 0.225 233 L C 2.759 179.625 176.870 -0.007 0.000 1.084 233 L CA 2.569 57.399 54.840 -0.016 0.000 0.791 233 L CB -0.642 41.404 42.059 -0.020 0.000 0.898 233 L HN 0.309 nan 8.230 nan 0.000 0.440 234 K N -0.694 119.708 120.400 0.003 0.000 2.032 234 K HA -0.181 4.139 4.320 0.000 0.000 0.209 234 K C 2.195 178.811 176.600 0.027 0.000 1.048 234 K CA 1.875 58.167 56.287 0.008 0.000 0.927 234 K CB -0.408 32.096 32.500 0.006 0.000 0.712 234 K HN 0.695 nan 8.250 nan 0.000 0.441 235 S N 0.726 116.460 115.700 0.057 0.000 2.382 235 S HA -0.108 4.362 4.470 0.000 0.000 0.228 235 S C 2.154 176.840 174.600 0.144 0.000 1.027 235 S CA 1.303 59.577 58.200 0.123 0.000 0.991 235 S CB -0.623 62.687 63.200 0.184 0.000 0.823 235 S HN 0.040 nan 8.310 nan 0.000 0.469 236 V N 2.166 122.115 119.914 0.058 0.000 2.427 236 V HA -0.165 3.955 4.120 0.000 0.000 0.248 236 V C 2.870 178.924 176.094 -0.065 0.000 1.051 236 V CA 1.953 64.212 62.300 -0.068 0.000 1.048 236 V CB -1.012 30.730 31.823 -0.135 0.000 0.666 236 V HN 0.547 nan 8.190 nan 0.000 0.456 237 Q N 0.029 119.809 119.800 -0.033 0.000 2.046 237 Q HA -0.196 4.144 4.340 0.000 0.000 0.200 237 Q C 2.344 178.340 176.000 -0.007 0.000 0.975 237 Q CA 1.398 57.184 55.803 -0.028 0.000 0.836 237 Q CB -0.227 28.501 28.738 -0.017 0.000 0.896 237 Q HN 0.605 nan 8.270 nan 0.000 0.428 238 K N 0.449 120.857 120.400 0.013 0.000 2.097 238 K HA -0.172 4.148 4.320 0.000 0.000 0.206 238 K C 2.081 178.699 176.600 0.031 0.000 1.049 238 K CA 0.943 57.245 56.287 0.024 0.000 0.933 238 K CB -0.200 32.321 32.500 0.033 0.000 0.717 238 K HN 0.076 nan 8.250 nan 0.000 0.442 239 L N 1.516 122.762 121.223 0.038 0.000 1.994 239 L HA -0.144 4.196 4.340 0.000 0.000 0.208 239 L C 1.913 178.774 176.870 -0.015 0.000 1.071 239 L CA 1.573 56.430 54.840 0.028 0.000 0.745 239 L CB -0.456 41.587 42.059 -0.027 0.000 0.892 239 L HN 0.112 nan 8.230 nan 0.000 0.431 240 L N -0.426 120.766 121.223 -0.052 0.000 2.127 240 L HA -0.226 4.114 4.340 0.000 0.000 0.211 240 L C 2.257 179.139 176.870 0.021 0.000 1.089 240 L CA 1.309 56.121 54.840 -0.048 0.000 0.757 240 L CB -0.927 41.094 42.059 -0.062 0.000 0.899 240 L HN 0.376 nan 8.230 nan 0.000 0.434 241 D N 0.247 120.662 120.400 0.025 0.000 2.117 241 D HA -0.130 4.510 4.640 0.000 0.000 0.198 241 D C 2.256 178.590 176.300 0.058 0.000 0.982 241 D CA 1.491 55.517 54.000 0.043 0.000 0.828 241 D CB 0.064 40.882 40.800 0.029 0.000 0.967 241 D HN 0.317 nan 8.370 nan 0.000 0.464 242 A N 0.889 123.738 122.820 0.049 0.000 1.933 242 A HA -0.124 4.196 4.320 0.000 0.000 0.218 242 A C 2.555 180.207 177.584 0.114 0.000 1.175 242 A CA 1.081 53.157 52.037 0.065 0.000 0.628 242 A CB -0.703 18.320 19.000 0.039 0.000 0.814 242 A HN 0.132 nan 8.150 nan 0.000 0.444 243 V N 0.696 120.660 119.914 0.082 0.000 2.358 243 V HA -0.228 3.893 4.120 0.000 0.000 0.246 243 V C 2.081 178.273 176.094 0.163 0.000 1.047 243 V CA 2.207 64.560 62.300 0.088 0.000 1.035 243 V CB -0.751 31.040 31.823 -0.053 0.000 0.658 243 V HN 0.518 nan 8.190 nan 0.000 0.452 244 D N 0.343 120.850 120.400 0.178 0.000 2.178 244 D HA -0.129 4.511 4.640 0.000 0.000 0.201 244 D C 2.298 178.667 176.300 0.116 0.000 0.980 244 D CA 2.072 56.189 54.000 0.196 0.000 0.842 244 D CB -0.153 40.739 40.800 0.153 0.000 0.948 244 D HN 0.656 nan 8.370 nan 0.000 0.472 245 T N -2.680 111.938 114.554 0.107 0.000 3.039 245 T HA -0.076 4.274 4.350 0.000 0.000 0.250 245 T C 1.923 176.693 174.700 0.116 0.000 1.052 245 T CA 0.127 62.281 62.100 0.090 0.000 1.125 245 T CB -0.311 68.608 68.868 0.085 0.000 0.908 245 T HN 0.013 nan 8.240 nan 0.000 0.473 246 Y N 1.342 121.628 120.300 -0.023 0.000 2.436 246 Y HA 0.462 5.012 4.550 0.000 0.000 0.288 246 Y C 0.486 176.292 175.900 -0.157 0.000 1.112 246 Y CA -1.147 56.907 58.100 -0.076 0.000 1.220 246 Y CB 0.322 38.777 38.460 -0.010 0.000 1.073 246 Y HN 0.085 nan 8.280 nan 0.000 0.552 247 I N 3.743 124.278 120.570 -0.058 0.000 2.352 247 I HA 0.226 4.396 4.170 0.000 0.000 0.290 247 I C -2.341 173.714 176.117 -0.103 0.000 1.036 247 I CA -2.626 58.615 61.300 -0.098 0.000 1.336 247 I CB 0.439 38.481 38.000 0.070 0.000 1.407 247 I HN 0.016 nan 8.210 nan 0.000 0.497 248 P HA 0.119 nan 4.420 nan 0.000 0.271 248 P C -0.235 177.046 177.300 -0.031 0.000 1.218 248 P CA -0.300 62.742 63.100 -0.098 0.000 0.780 248 P CB 0.713 32.366 31.700 -0.078 0.000 0.901 249 V N 5.098 124.993 119.914 -0.031 0.000 2.686 249 V HA 0.141 4.261 4.120 0.000 0.000 0.295 249 V C -1.763 174.323 176.094 -0.012 0.000 1.055 249 V CA -1.220 61.062 62.300 -0.030 0.000 1.050 249 V CB 0.028 31.829 31.823 -0.037 0.000 0.984 249 V HN 0.617 nan 8.190 nan 0.000 0.482 250 P HA 0.162 nan 4.420 nan 0.000 0.267 250 P C -0.369 176.939 177.300 0.012 0.000 1.201 250 P CA 0.334 63.439 63.100 0.009 0.000 0.775 250 P CB 0.382 32.091 31.700 0.016 0.000 0.854 251 T N 0.698 115.262 114.554 0.017 0.000 2.903 251 T HA 0.312 4.662 4.350 0.000 0.000 0.299 251 T C 0.501 175.214 174.700 0.020 0.000 1.093 251 T CA -0.770 61.340 62.100 0.017 0.000 1.002 251 T CB 0.953 69.830 68.868 0.016 0.000 1.127 251 T HN 0.203 nan 8.240 nan 0.000 0.488 252 R N 1.604 122.116 120.500 0.020 0.000 2.325 252 R HA 0.104 4.444 4.340 0.000 0.000 0.214 252 R C -0.278 176.037 176.300 0.024 0.000 0.961 252 R CA 0.084 56.197 56.100 0.022 0.000 1.086 252 R CB -0.112 30.201 30.300 0.021 0.000 1.037 252 R HN 0.674 nan 8.270 nan 0.000 0.493 253 D N 0.727 121.141 120.400 0.023 0.000 2.686 253 D HA -0.210 4.430 4.640 0.000 0.000 0.235 253 D C 0.625 176.942 176.300 0.028 0.000 1.160 253 D CA 0.664 54.678 54.000 0.024 0.000 0.645 253 D CB -1.031 39.783 40.800 0.024 0.000 1.039 253 D HN 0.359 nan 8.370 nan 0.000 0.423 254 L N 0.272 121.512 121.223 0.027 0.000 2.362 254 L HA -0.155 4.185 4.340 0.000 0.000 0.219 254 L C 2.552 179.443 176.870 0.035 0.000 1.134 254 L CA 0.995 55.854 54.840 0.032 0.000 0.807 254 L CB -0.203 41.871 42.059 0.026 0.000 0.927 254 L HN 0.157 nan 8.230 nan 0.000 0.447 255 E N 0.874 121.091 120.200 0.027 0.000 2.435 255 E HA -0.048 4.302 4.350 0.000 0.000 0.195 255 E C 0.342 176.956 176.600 0.022 0.000 1.029 255 E CA 0.235 56.650 56.400 0.025 0.000 0.865 255 E CB 0.043 29.754 29.700 0.019 0.000 0.833 255 E HN 0.367 nan 8.360 nan 0.000 0.510 256 K N 1.735 122.148 120.400 0.022 0.000 2.098 256 K HA 0.331 4.651 4.320 0.000 0.000 0.257 256 K C -2.472 174.133 176.600 0.008 0.000 0.999 256 K CA -2.164 54.129 56.287 0.010 0.000 0.924 256 K CB 0.406 32.910 32.500 0.007 0.000 1.028 256 K HN -0.094 nan 8.250 nan 0.000 0.466 257 P HA -0.113 nan 4.420 nan 0.000 0.262 257 P C -0.547 176.695 177.300 -0.096 0.000 1.182 257 P CA 0.074 63.114 63.100 -0.101 0.000 0.761 257 P CB 0.043 31.641 31.700 -0.170 0.000 0.795 258 F N 3.925 123.853 119.950 -0.037 0.000 2.595 258 F HA 0.288 4.815 4.527 0.000 0.000 0.359 258 F C -0.515 175.252 175.800 -0.055 0.000 1.147 258 F CA -0.518 57.456 58.000 -0.043 0.000 1.341 258 F CB -0.090 38.879 39.000 -0.050 0.000 1.104 258 F HN 0.196 nan 8.300 nan 0.000 0.603 259 L N 6.418 127.758 121.223 0.196 0.000 2.482 259 L HA 0.441 4.781 4.340 0.000 0.000 0.269 259 L C -1.991 174.959 176.870 0.133 0.000 0.967 259 L CA -0.825 54.063 54.840 0.081 0.000 0.851 259 L CB 1.545 43.607 42.059 0.004 0.000 1.242 259 L HN 0.879 nan 8.230 nan 0.000 0.404 260 L N 7.367 128.668 121.223 0.130 0.000 2.388 260 L HA 0.630 4.970 4.340 0.000 0.000 0.267 260 L C -2.608 174.299 176.870 0.062 0.000 0.995 260 L CA -1.754 53.135 54.840 0.082 0.000 0.864 260 L CB 1.768 43.864 42.059 0.062 0.000 1.216 260 L HN 0.408 nan 8.230 nan 0.000 0.430 261 P HA 0.091 nan 4.420 nan 0.000 0.271 261 P C -0.318 177.039 177.300 0.095 0.000 1.233 261 P CA -0.172 62.983 63.100 0.091 0.000 0.764 261 P CB 0.878 32.624 31.700 0.078 0.000 0.825 262 V N 5.187 125.179 119.914 0.129 0.000 2.450 262 V HA -0.047 4.073 4.120 0.000 0.000 0.281 262 V C 1.603 177.764 176.094 0.112 0.000 1.019 262 V CA 0.736 63.116 62.300 0.134 0.000 1.062 262 V CB 0.157 32.096 31.823 0.193 0.000 0.979 262 V HN 0.590 nan 8.190 nan 0.000 0.477 263 E N 2.823 123.074 120.200 0.085 0.000 2.086 263 E HA 0.037 4.387 4.350 0.000 0.000 0.190 263 E C 0.898 177.546 176.600 0.081 0.000 0.975 263 E CA 1.036 57.481 56.400 0.076 0.000 0.813 263 E CB 0.443 30.178 29.700 0.058 0.000 0.768 263 E HN 0.834 nan 8.360 nan 0.000 0.457 264 S N -1.150 114.599 115.700 0.082 0.000 2.643 264 S HA 0.602 5.072 4.470 0.000 0.000 0.270 264 S C -0.757 173.884 174.600 0.068 0.000 1.166 264 S CA -0.945 57.306 58.200 0.085 0.000 0.815 264 S CB 2.070 65.334 63.200 0.107 0.000 1.139 264 S HN -0.120 nan 8.310 nan 0.000 0.472 265 V N 1.892 121.846 119.914 0.068 0.000 2.925 265 V HA 0.843 4.963 4.120 0.000 0.000 0.311 265 V C -1.329 174.824 176.094 0.098 0.000 1.104 265 V CA -0.647 61.654 62.300 0.002 0.000 0.954 265 V CB 1.367 33.174 31.823 -0.026 0.000 1.022 265 V HN 1.204 nan 8.190 nan 0.000 0.427 266 Y N 0.750 121.050 120.300 0.001 0.000 2.725 266 Y HA 0.890 5.440 4.550 0.000 0.000 0.333 266 Y C -0.555 175.343 175.900 -0.003 0.000 1.242 266 Y CA -1.072 57.027 58.100 -0.001 0.000 1.059 266 Y CB 1.433 39.896 38.460 0.005 0.000 1.306 266 Y HN 0.676 nan 8.280 nan 0.000 0.454 267 S N 1.417 117.325 115.700 0.345 0.000 2.569 267 S HA 0.740 5.210 4.470 0.000 0.000 0.280 267 S C -1.546 173.203 174.600 0.249 0.000 1.111 267 S CA -0.720 57.597 58.200 0.195 0.000 0.887 267 S CB 2.018 65.265 63.200 0.079 0.000 1.095 267 S HN 1.171 nan 8.310 nan 0.000 0.476 268 I N 1.732 122.406 120.570 0.173 0.000 2.382 268 I HA 0.478 4.649 4.170 0.000 0.000 0.286 268 I C -2.886 173.274 176.117 0.071 0.000 1.002 268 I CA -2.708 58.672 61.300 0.133 0.000 1.135 268 I CB 1.809 39.899 38.000 0.150 0.000 1.288 268 I HN 0.418 nan 8.210 nan 0.000 0.448 269 P HA 0.179 nan 4.420 nan 0.000 0.261 269 P C 0.566 177.882 177.300 0.027 0.000 1.183 269 P CA 0.881 64.000 63.100 0.031 0.000 0.761 269 P CB 0.611 32.325 31.700 0.023 0.000 0.785 270 G N 3.297 112.109 108.800 0.021 0.000 2.213 270 G HA2 -0.277 3.683 3.960 0.000 0.000 0.236 270 G HA3 -0.277 3.683 3.960 0.000 0.000 0.236 270 G C 1.097 176.008 174.900 0.019 0.000 0.991 270 G CA -0.024 45.086 45.100 0.017 0.000 0.629 270 G HN 0.533 nan 8.290 nan 0.000 0.517 271 R N -0.347 120.168 120.500 0.025 0.000 2.350 271 R HA 0.504 4.844 4.340 0.000 0.000 0.199 271 R C 1.204 177.513 176.300 0.015 0.000 0.876 271 R CA 0.940 57.055 56.100 0.024 0.000 1.062 271 R CB 1.050 31.372 30.300 0.036 0.000 1.263 271 R HN 1.384 nan 8.270 nan 0.000 0.641 272 G N 0.216 109.025 108.800 0.016 0.000 2.325 272 G HA2 -0.120 3.840 3.960 0.000 0.000 0.285 272 G HA3 -0.120 3.840 3.960 0.000 0.000 0.285 272 G C -1.119 173.769 174.900 -0.020 0.000 1.303 272 G CA -0.931 44.167 45.100 -0.004 0.000 0.970 272 G HN -0.032 nan 8.290 nan 0.000 0.490 273 T N 0.316 114.839 114.554 -0.053 0.000 2.806 273 T HA 0.580 4.930 4.350 0.000 0.000 0.290 273 T C 0.003 174.603 174.700 -0.167 0.000 0.966 273 T CA -0.218 61.821 62.100 -0.102 0.000 1.060 273 T CB 1.530 70.334 68.868 -0.106 0.000 0.927 273 T HN 0.886 nan 8.240 nan 0.000 0.485 274 V N 4.175 123.882 119.914 -0.344 0.000 2.540 274 V HA 0.561 4.681 4.120 0.000 0.000 0.302 274 V C -0.029 175.777 176.094 -0.480 0.000 1.035 274 V CA -0.935 61.072 62.300 -0.490 0.000 0.873 274 V CB 1.802 33.076 31.823 -0.914 0.000 0.992 274 V HN 0.808 nan 8.190 nan 0.000 0.428 275 V N 1.691 121.476 119.914 -0.215 0.000 2.459 275 V HA 0.876 4.996 4.120 0.000 0.000 0.295 275 V C 0.182 176.237 176.094 -0.064 0.000 1.029 275 V CA -0.281 61.970 62.300 -0.082 0.000 0.874 275 V CB 1.382 33.282 31.823 0.128 0.000 0.985 275 V HN 0.960 nan 8.190 nan 0.000 0.438 276 T N 1.329 115.874 114.554 -0.015 0.000 2.944 276 T HA 0.964 5.314 4.350 0.000 0.000 0.284 276 T C 0.235 174.953 174.700 0.031 0.000 1.010 276 T CA -0.023 62.089 62.100 0.021 0.000 1.025 276 T CB 1.432 70.350 68.868 0.082 0.000 1.079 276 T HN 2.206 nan 8.240 nan 0.000 0.516 277 G N 0.027 108.835 108.800 0.013 0.000 2.321 277 G HA2 0.450 4.411 3.960 0.000 0.000 0.298 277 G HA3 0.450 4.411 3.960 0.000 0.000 0.298 277 G C -1.185 173.712 174.900 -0.004 0.000 1.385 277 G CA -0.850 44.261 45.100 0.017 0.000 0.856 277 G HN 0.828 nan 8.290 nan 0.000 0.584 278 T N 1.229 115.785 114.554 0.004 0.000 2.779 278 T HA 0.528 4.878 4.350 0.000 0.000 0.280 278 T C 0.507 175.212 174.700 0.009 0.000 0.987 278 T CA -0.334 61.763 62.100 -0.004 0.000 0.966 278 T CB 1.161 70.028 68.868 -0.001 0.000 0.933 278 T HN 0.478 nan 8.240 nan 0.000 0.442 279 L N 3.902 125.126 121.223 0.003 0.000 2.477 279 L HA 0.102 4.442 4.340 0.000 0.000 0.272 279 L C 1.551 178.440 176.870 0.032 0.000 1.157 279 L CA -0.193 54.661 54.840 0.024 0.000 0.889 279 L CB 0.521 42.587 42.059 0.012 0.000 1.158 279 L HN 0.661 nan 8.230 nan 0.000 0.473 280 E N 3.926 124.153 120.200 0.044 0.000 2.299 280 E HA 0.000 4.350 4.350 0.000 0.000 0.193 280 E C 0.264 176.887 176.600 0.039 0.000 0.998 280 E CA 0.492 56.913 56.400 0.036 0.000 0.851 280 E CB 0.241 29.963 29.700 0.036 0.000 0.795 280 E HN 0.632 nan 8.360 nan 0.000 0.492 281 R N -2.125 118.407 120.500 0.054 0.000 2.712 281 R HA 0.491 4.831 4.340 0.000 0.000 0.272 281 R C 0.228 176.579 176.300 0.085 0.000 1.032 281 R CA -0.215 55.917 56.100 0.054 0.000 0.874 281 R CB 0.601 30.924 30.300 0.039 0.000 1.256 281 R HN 0.014 nan 8.270 nan 0.000 0.468 282 G N 0.727 109.571 108.800 0.073 0.000 2.698 282 G HA2 -0.145 3.815 3.960 0.000 0.000 0.233 282 G HA3 -0.145 3.815 3.960 0.000 0.000 0.233 282 G C -0.792 174.161 174.900 0.088 0.000 1.352 282 G CA -0.093 45.067 45.100 0.099 0.000 0.879 282 G HN 0.669 nan 8.290 nan 0.000 0.567 283 I N 0.134 120.766 120.570 0.103 0.000 2.533 283 I HA 0.498 4.668 4.170 0.000 0.000 0.290 283 I C -0.009 176.097 176.117 -0.018 0.000 1.056 283 I CA -0.684 60.636 61.300 0.035 0.000 1.057 283 I CB 1.947 39.964 38.000 0.027 0.000 1.240 283 I HN 0.573 nan 8.210 nan 0.000 0.423 284 L N 6.666 127.793 121.223 -0.160 0.000 2.287 284 L HA 0.521 4.861 4.340 0.000 0.000 0.287 284 L C -0.806 175.928 176.870 -0.227 0.000 1.022 284 L CA -0.508 54.094 54.840 -0.395 0.000 0.814 284 L CB 1.071 42.816 42.059 -0.524 0.000 1.217 284 L HN 0.624 nan 8.230 nan 0.000 0.420 285 K N 4.364 124.647 120.400 -0.194 0.000 2.207 285 K HA 0.321 4.641 4.320 0.000 0.000 0.255 285 K C -0.746 175.791 176.600 -0.104 0.000 0.941 285 K CA -0.859 55.365 56.287 -0.105 0.000 0.825 285 K CB 2.435 34.906 32.500 -0.048 0.000 1.119 285 K HN 0.424 nan 8.250 nan 0.000 0.430 286 K N 0.706 121.063 120.400 -0.071 0.000 2.484 286 K HA -0.035 4.285 4.320 0.000 0.000 0.280 286 K C 0.660 177.238 176.600 -0.037 0.000 1.013 286 K CA 1.387 57.641 56.287 -0.054 0.000 1.029 286 K CB 0.075 32.555 32.500 -0.033 0.000 0.902 286 K HN 0.817 nan 8.250 nan 0.000 0.481 287 G N 3.110 111.891 108.800 -0.031 0.000 2.217 287 G HA2 -0.214 3.746 3.960 0.000 0.000 0.246 287 G HA3 -0.214 3.746 3.960 0.000 0.000 0.246 287 G C -0.307 174.591 174.900 -0.003 0.000 0.990 287 G CA 0.123 45.216 45.100 -0.012 0.000 0.627 287 G HN 0.730 nan 8.290 nan 0.000 0.522 288 D N 1.769 122.158 120.400 -0.019 0.000 2.443 288 D HA 0.345 4.985 4.640 0.000 0.000 0.239 288 D C 0.854 177.188 176.300 0.056 0.000 1.136 288 D CA 0.370 54.382 54.000 0.020 0.000 0.879 288 D CB 0.553 41.352 40.800 -0.002 0.000 1.195 288 D HN 0.532 nan 8.370 nan 0.000 0.443 289 E N 0.296 120.552 120.200 0.093 0.000 2.366 289 E HA 0.295 4.645 4.350 0.000 0.000 0.266 289 E C -0.156 176.543 176.600 0.165 0.000 1.051 289 E CA -0.340 56.117 56.400 0.094 0.000 0.884 289 E CB 0.820 30.558 29.700 0.063 0.000 1.006 289 E HN 0.546 nan 8.360 nan 0.000 0.417 290 C N 0.647 120.025 119.300 0.131 0.000 3.154 290 C HA 0.734 5.194 4.460 0.000 0.000 0.312 290 C C -0.578 174.421 174.990 0.014 0.000 1.349 290 C CA -0.818 58.281 59.018 0.134 0.000 1.518 290 C CB 1.461 29.253 27.740 0.087 0.000 1.934 290 C HN 0.906 nan 8.230 nan 0.000 0.462 291 E N 0.269 120.406 120.200 -0.105 0.000 2.274 291 E HA 0.587 4.937 4.350 0.000 0.000 0.269 291 E C -1.896 174.617 176.600 -0.145 0.000 0.891 291 E CA -0.349 56.018 56.400 -0.055 0.000 0.784 291 E CB 1.227 30.884 29.700 -0.071 0.000 1.225 291 E HN 0.589 nan 8.360 nan 0.000 0.412 292 F N 4.012 123.959 119.950 -0.005 0.000 2.394 292 F HA 0.459 4.986 4.527 0.000 0.000 0.340 292 F C -0.092 175.682 175.800 -0.043 0.000 1.105 292 F CA -0.359 57.635 58.000 -0.010 0.000 1.124 292 F CB 0.840 39.839 39.000 -0.001 0.000 1.145 292 F HN 0.292 nan 8.300 nan 0.000 0.505 293 L N 2.111 123.382 121.223 0.081 0.000 2.388 293 L HA 0.970 5.310 4.340 0.000 0.000 0.264 293 L C 0.028 176.845 176.870 -0.089 0.000 0.998 293 L CA -0.725 54.100 54.840 -0.025 0.000 0.817 293 L CB 2.158 44.163 42.059 -0.089 0.000 1.338 293 L HN 0.824 nan 8.230 nan 0.000 0.414 294 G N -0.492 108.209 108.800 -0.166 0.000 2.357 294 G HA2 0.091 4.052 3.960 0.000 0.000 0.643 294 G HA3 0.091 4.052 3.960 0.000 0.000 0.643 294 G C -0.595 174.160 174.900 -0.242 0.000 1.358 294 G CA -0.717 44.178 45.100 -0.341 0.000 0.986 294 G HN 0.961 nan 8.290 nan 0.000 0.620 295 H N -0.642 118.278 119.070 -0.251 0.000 2.626 295 H HA -0.154 4.402 4.556 0.000 0.000 0.317 295 H C 1.497 176.725 175.328 -0.167 0.000 1.140 295 H CA 1.460 57.384 56.048 -0.207 0.000 1.134 295 H CB -1.311 28.358 29.762 -0.155 0.000 1.486 295 H HN 1.826 nan 8.280 nan 0.000 0.417 296 S N -1.336 114.307 115.700 -0.094 0.000 3.473 296 S HA -0.270 4.200 4.470 0.000 0.000 0.339 296 S C 0.391 174.957 174.600 -0.058 0.000 1.148 296 S CA 1.725 59.872 58.200 -0.087 0.000 0.969 296 S CB -0.880 62.267 63.200 -0.088 0.000 0.936 296 S HN 0.830 nan 8.310 nan 0.000 0.530 297 K N 0.106 120.478 120.400 -0.046 0.000 2.477 297 K HA 0.665 4.985 4.320 0.000 0.000 0.255 297 K C -1.045 175.545 176.600 -0.016 0.000 0.952 297 K CA -1.086 55.185 56.287 -0.028 0.000 0.826 297 K CB 1.490 33.981 32.500 -0.016 0.000 1.331 297 K HN 0.017 nan 8.250 nan 0.000 0.437 298 N N 2.896 121.592 118.700 -0.006 0.000 2.504 298 N HA 0.351 5.091 4.740 0.000 0.000 0.280 298 N C -1.522 174.010 175.510 0.036 0.000 1.052 298 N CA -0.458 52.600 53.050 0.013 0.000 0.887 298 N CB 1.147 39.629 38.487 -0.010 0.000 1.323 298 N HN 0.699 nan 8.380 nan 0.000 0.509 299 I N 3.288 123.914 120.570 0.094 0.000 2.418 299 I HA 0.385 4.555 4.170 0.000 0.000 0.287 299 I C 0.106 176.331 176.117 0.179 0.000 1.008 299 I CA -0.789 60.576 61.300 0.108 0.000 1.104 299 I CB 1.509 39.549 38.000 0.067 0.000 1.264 299 I HN 0.141 nan 8.210 nan 0.000 0.438 300 R N 3.822 124.387 120.500 0.108 0.000 2.338 300 R HA 0.677 5.017 4.340 0.000 0.000 0.317 300 R C -0.240 176.124 176.300 0.106 0.000 0.968 300 R CA -0.248 55.912 56.100 0.100 0.000 0.849 300 R CB 2.109 32.438 30.300 0.049 0.000 1.128 300 R HN 0.708 nan 8.270 nan 0.000 0.448 301 T N 0.131 114.765 114.554 0.134 0.000 2.606 301 T HA 0.532 4.882 4.350 0.000 0.000 0.289 301 T C -1.397 173.364 174.700 0.101 0.000 1.113 301 T CA -0.357 61.812 62.100 0.115 0.000 1.106 301 T CB 1.179 70.133 68.868 0.144 0.000 1.611 301 T HN 0.151 nan 8.240 nan 0.000 0.471 302 V N 1.373 121.341 119.914 0.089 0.000 2.841 302 V HA 0.575 4.695 4.120 0.000 0.000 0.310 302 V C -0.473 175.652 176.094 0.051 0.000 1.090 302 V CA -0.818 61.519 62.300 0.062 0.000 0.930 302 V CB 2.069 33.915 31.823 0.039 0.000 1.014 302 V HN 0.731 nan 8.190 nan 0.000 0.425 303 V N 3.577 123.501 119.914 0.016 0.000 2.405 303 V HA 0.172 4.292 4.120 0.000 0.000 0.264 303 V C 1.405 177.488 176.094 -0.019 0.000 1.048 303 V CA 0.653 62.943 62.300 -0.017 0.000 0.966 303 V CB 1.027 32.791 31.823 -0.097 0.000 1.015 303 V HN 1.135 nan 8.190 nan 0.000 0.477 304 T N 0.843 115.393 114.554 -0.007 0.000 3.107 304 T HA 0.377 4.727 4.350 0.000 0.000 0.249 304 T C 0.682 175.375 174.700 -0.012 0.000 1.096 304 T CA 0.411 62.508 62.100 -0.006 0.000 1.012 304 T CB 0.328 69.197 68.868 0.002 0.000 0.977 304 T HN 0.907 nan 8.240 nan 0.000 0.527 305 G N 0.461 109.248 108.800 -0.022 0.000 2.733 305 G HA2 0.568 4.528 3.960 0.000 0.000 0.297 305 G HA3 0.568 4.528 3.960 0.000 0.000 0.297 305 G C -1.751 173.128 174.900 -0.035 0.000 1.452 305 G CA -0.984 44.104 45.100 -0.020 0.000 0.940 305 G HN 0.336 nan 8.290 nan 0.000 0.547 306 I N 1.158 121.708 120.570 -0.033 0.000 2.465 306 I HA 0.509 4.680 4.170 0.000 0.000 0.291 306 I C -0.663 175.442 176.117 -0.021 0.000 1.014 306 I CA -0.824 60.449 61.300 -0.045 0.000 1.093 306 I CB 2.332 40.295 38.000 -0.061 0.000 1.267 306 I HN 0.382 nan 8.210 nan 0.000 0.431 307 E N 8.225 128.410 120.200 -0.026 0.000 2.246 307 E HA 0.605 4.955 4.350 0.000 0.000 0.266 307 E C -1.797 174.759 176.600 -0.074 0.000 0.880 307 E CA -0.583 55.809 56.400 -0.014 0.000 0.762 307 E CB 2.158 31.876 29.700 0.030 0.000 1.180 307 E HN 0.599 nan 8.360 nan 0.000 0.416 308 M N 3.550 123.097 119.600 -0.087 0.000 2.371 308 M HA 0.284 4.764 4.480 0.000 0.000 0.287 308 M C -0.851 175.364 176.300 -0.141 0.000 1.149 308 M CA -0.624 54.524 55.300 -0.254 0.000 0.929 308 M CB 1.732 34.197 32.600 -0.224 0.000 1.683 308 M HN 0.539 nan 8.290 nan 0.000 0.470 309 F N 2.868 122.734 119.950 -0.140 0.000 3.090 309 F HA -0.271 4.256 4.527 0.000 0.000 0.282 309 F C 0.715 176.480 175.800 -0.057 0.000 0.923 309 F CA 1.312 59.231 58.000 -0.136 0.000 0.977 309 F CB -2.635 36.342 39.000 -0.038 0.000 0.954 309 F HN 0.894 nan 8.300 nan 0.000 0.695 310 H N -2.865 116.264 119.070 0.098 0.000 2.899 310 H HA -0.168 4.388 4.556 0.000 0.000 0.282 310 H C 0.237 175.610 175.328 0.076 0.000 1.198 310 H CA 1.276 57.367 56.048 0.072 0.000 1.140 310 H CB -0.714 29.089 29.762 0.067 0.000 1.317 310 H HN 0.329 nan 8.280 nan 0.000 0.375 311 K N 0.667 121.161 120.400 0.157 0.000 2.378 311 K HA 0.409 4.729 4.320 0.000 0.000 0.252 311 K C 0.259 176.906 176.600 0.079 0.000 0.931 311 K CA -0.576 55.783 56.287 0.120 0.000 0.794 311 K CB 2.822 35.399 32.500 0.128 0.000 1.181 311 K HN 0.065 nan 8.250 nan 0.000 0.425 312 S N 2.966 118.704 115.700 0.062 0.000 2.549 312 S HA 0.467 4.937 4.470 0.000 0.000 0.279 312 S C -0.121 174.499 174.600 0.033 0.000 1.321 312 S CA -0.360 57.864 58.200 0.040 0.000 1.054 312 S CB 0.096 63.317 63.200 0.034 0.000 0.899 312 S HN 0.402 nan 8.310 nan 0.000 0.497 313 L N 3.123 124.357 121.223 0.018 0.000 2.350 313 L HA 0.506 4.846 4.340 0.000 0.000 0.260 313 L C 0.008 176.875 176.870 -0.004 0.000 1.015 313 L CA -0.932 53.915 54.840 0.013 0.000 0.821 313 L CB 1.817 43.886 42.059 0.016 0.000 1.370 313 L HN 0.504 nan 8.230 nan 0.000 0.416 314 D N 0.343 120.741 120.400 -0.004 0.000 2.346 314 D HA 0.061 4.701 4.640 0.000 0.000 0.206 314 D C 0.155 176.439 176.300 -0.027 0.000 1.001 314 D CA 0.610 54.602 54.000 -0.013 0.000 0.871 314 D CB 0.460 41.257 40.800 -0.006 0.000 0.943 314 D HN 0.456 nan 8.370 nan 0.000 0.518 315 R N -1.110 119.374 120.500 -0.027 0.000 2.690 315 R HA 0.775 5.115 4.340 0.000 0.000 0.269 315 R C -1.687 174.590 176.300 -0.039 0.000 1.037 315 R CA -1.078 54.997 56.100 -0.042 0.000 0.877 315 R CB 1.295 31.578 30.300 -0.029 0.000 1.255 315 R HN -0.138 nan 8.270 nan 0.000 0.467 316 A N 1.148 123.932 122.820 -0.060 0.000 2.498 316 A HA 0.696 5.016 4.320 0.000 0.000 0.298 316 A C -1.279 176.279 177.584 -0.043 0.000 1.075 316 A CA -0.828 51.179 52.037 -0.050 0.000 0.714 316 A CB 1.893 20.847 19.000 -0.078 0.000 1.299 316 A HN 0.797 nan 8.150 nan 0.000 0.407 317 E N 0.534 120.723 120.200 -0.018 0.000 2.359 317 E HA 0.621 4.971 4.350 0.000 0.000 0.266 317 E C -0.234 176.369 176.600 0.005 0.000 0.920 317 E CA -1.152 55.246 56.400 -0.002 0.000 0.788 317 E CB 1.973 31.679 29.700 0.009 0.000 1.279 317 E HN 0.998 nan 8.360 nan 0.000 0.438 318 A N 0.687 123.518 122.820 0.019 0.000 2.598 318 A HA 0.296 4.616 4.320 0.000 0.000 0.239 318 A C 1.241 178.835 177.584 0.017 0.000 1.032 318 A CA 1.329 53.380 52.037 0.023 0.000 0.760 318 A CB -0.945 18.073 19.000 0.030 0.000 0.946 318 A HN 0.957 nan 8.150 nan 0.000 0.512 319 G N 2.032 110.841 108.800 0.013 0.000 2.232 319 G HA2 -0.178 3.782 3.960 0.000 0.000 0.226 319 G HA3 -0.178 3.782 3.960 0.000 0.000 0.226 319 G C -0.098 174.805 174.900 0.005 0.000 0.996 319 G CA 0.245 45.352 45.100 0.011 0.000 0.626 319 G HN 0.839 nan 8.290 nan 0.000 0.509 320 D N 1.058 121.456 120.400 -0.003 0.000 2.308 320 D HA 0.360 5.000 4.640 0.000 0.000 0.251 320 D C 0.039 176.310 176.300 -0.049 0.000 1.127 320 D CA -0.187 53.801 54.000 -0.021 0.000 0.876 320 D CB 0.937 41.722 40.800 -0.025 0.000 1.176 320 D HN 0.203 nan 8.370 nan 0.000 0.446 321 N N 2.830 121.480 118.700 -0.082 0.000 2.420 321 N HA 0.284 5.024 4.740 0.000 0.000 0.249 321 N C -1.048 174.376 175.510 -0.143 0.000 1.033 321 N CA -0.348 52.645 53.050 -0.096 0.000 0.944 321 N CB 0.105 38.526 38.487 -0.110 0.000 1.113 321 N HN 0.345 nan 8.380 nan 0.000 0.502 322 L N 0.472 121.635 121.223 -0.101 0.000 2.322 322 L HA 0.925 5.265 4.340 0.000 0.000 0.252 322 L C 0.099 176.931 176.870 -0.063 0.000 1.055 322 L CA -1.129 53.646 54.840 -0.107 0.000 0.849 322 L CB 1.397 43.397 42.059 -0.099 0.000 1.446 322 L HN 0.279 nan 8.230 nan 0.000 0.416 323 G N -0.144 108.625 108.800 -0.053 0.000 2.502 323 G HA2 0.710 4.670 3.960 0.000 0.000 0.311 323 G HA3 0.710 4.670 3.960 0.000 0.000 0.311 323 G C -1.034 173.827 174.900 -0.065 0.000 1.270 323 G CA -0.278 44.801 45.100 -0.035 0.000 0.948 323 G HN 0.928 nan 8.290 nan 0.000 0.487 324 A N 2.966 125.738 122.820 -0.080 0.000 2.249 324 A HA 0.594 4.914 4.320 0.000 0.000 0.314 324 A C -0.321 177.225 177.584 -0.063 0.000 1.290 324 A CA -0.592 51.403 52.037 -0.070 0.000 0.893 324 A CB 0.966 19.925 19.000 -0.069 0.000 1.165 324 A HN 0.883 nan 8.150 nan 0.000 0.530 325 L N 5.028 126.219 121.223 -0.054 0.000 2.361 325 L HA 0.491 4.832 4.340 0.000 0.000 0.278 325 L C 0.057 176.922 176.870 -0.008 0.000 1.113 325 L CA 0.181 54.994 54.840 -0.045 0.000 0.849 325 L CB 0.817 42.861 42.059 -0.025 0.000 1.155 325 L HN 0.616 nan 8.230 nan 0.000 0.452 326 V N 3.367 123.287 119.914 0.010 0.000 2.547 326 V HA 0.608 4.728 4.120 0.000 0.000 0.299 326 V C 0.157 176.266 176.094 0.025 0.000 1.040 326 V CA -1.042 61.293 62.300 0.057 0.000 0.913 326 V CB 1.349 33.265 31.823 0.155 0.000 0.992 326 V HN 0.895 nan 8.190 nan 0.000 0.449 327 R N 2.316 122.838 120.500 0.036 0.000 2.438 327 R HA 0.498 4.838 4.340 0.000 0.000 0.287 327 R C 1.381 177.687 176.300 0.010 0.000 1.077 327 R CA 1.011 57.122 56.100 0.019 0.000 1.034 327 R CB 0.543 30.856 30.300 0.023 0.000 0.993 327 R HN 1.643 nan 8.270 nan 0.000 0.459 328 G N 4.001 112.799 108.800 -0.003 0.000 2.674 328 G HA2 -0.344 3.616 3.960 0.000 0.000 0.236 328 G HA3 -0.344 3.616 3.960 0.000 0.000 0.236 328 G C 0.309 175.191 174.900 -0.030 0.000 1.178 328 G CA 0.402 45.494 45.100 -0.012 0.000 0.721 328 G HN 0.521 nan 8.290 nan 0.000 0.515 329 L N 0.953 122.148 121.223 -0.045 0.000 2.506 329 L HA 0.344 4.684 4.340 0.000 0.000 0.281 329 L C 0.945 177.765 176.870 -0.084 0.000 1.228 329 L CA 0.385 55.173 54.840 -0.086 0.000 0.850 329 L CB 0.335 42.301 42.059 -0.155 0.000 1.110 329 L HN 0.250 nan 8.230 nan 0.000 0.496 330 K N 1.199 121.547 120.400 -0.088 0.000 2.238 330 K HA 0.307 4.627 4.320 0.000 0.000 0.239 330 K C 0.655 177.202 176.600 -0.088 0.000 0.987 330 K CA -0.897 55.347 56.287 -0.071 0.000 0.857 330 K CB 1.980 34.450 32.500 -0.051 0.000 1.154 330 K HN 0.388 nan 8.250 nan 0.000 0.439 331 R N 1.543 122.004 120.500 -0.065 0.000 2.119 331 R HA -0.191 4.149 4.340 0.000 0.000 0.246 331 R C 1.495 177.752 176.300 -0.071 0.000 1.146 331 R CA 2.164 58.226 56.100 -0.063 0.000 0.962 331 R CB 0.071 30.355 30.300 -0.026 0.000 0.863 331 R HN 0.621 nan 8.270 nan 0.000 0.442 332 E N 0.034 120.196 120.200 -0.064 0.000 2.418 332 E HA -0.156 4.195 4.350 0.000 0.000 0.197 332 E C 0.639 177.186 176.600 -0.088 0.000 1.026 332 E CA 0.894 57.254 56.400 -0.066 0.000 0.862 332 E CB -0.097 29.571 29.700 -0.053 0.000 0.799 332 E HN 0.440 nan 8.360 nan 0.000 0.518 333 D N 0.707 121.042 120.400 -0.109 0.000 2.277 333 D HA 0.131 4.771 4.640 0.000 0.000 0.208 333 D C 0.722 176.912 176.300 -0.183 0.000 0.962 333 D CA 0.538 54.455 54.000 -0.137 0.000 0.865 333 D CB 0.344 41.052 40.800 -0.154 0.000 0.939 333 D HN 0.194 nan 8.370 nan 0.000 0.510 334 L N -0.781 120.327 121.223 -0.192 0.000 2.279 334 L HA 0.668 5.008 4.340 0.000 0.000 0.262 334 L C -0.189 176.620 176.870 -0.101 0.000 1.019 334 L CA -1.104 53.610 54.840 -0.211 0.000 0.823 334 L CB 2.049 43.898 42.059 -0.349 0.000 1.358 334 L HN -0.315 nan 8.230 nan 0.000 0.432 335 R N 0.304 120.782 120.500 -0.037 0.000 2.712 335 R HA 0.331 4.671 4.340 0.000 0.000 0.272 335 R C -1.222 175.132 176.300 0.090 0.000 1.032 335 R CA -0.831 55.276 56.100 0.012 0.000 0.874 335 R CB 1.378 31.663 30.300 -0.024 0.000 1.256 335 R HN 0.589 nan 8.270 nan 0.000 0.468 336 R N 0.845 121.401 120.500 0.093 0.000 2.640 336 R HA 0.297 4.637 4.340 0.000 0.000 0.270 336 R C 0.310 176.737 176.300 0.211 0.000 1.024 336 R CA 2.114 58.292 56.100 0.130 0.000 1.085 336 R CB -0.013 30.350 30.300 0.105 0.000 0.963 336 R HN 0.852 nan 8.270 nan 0.000 0.426 337 G N 3.202 112.139 108.800 0.228 0.000 2.349 337 G HA2 -0.244 3.716 3.960 0.000 0.000 0.213 337 G HA3 -0.244 3.716 3.960 0.000 0.000 0.213 337 G C 0.163 175.173 174.900 0.182 0.000 1.044 337 G CA -0.046 45.232 45.100 0.296 0.000 0.633 337 G HN 0.485 nan 8.290 nan 0.000 0.506 338 L N 0.960 122.288 121.223 0.175 0.000 2.476 338 L HA 0.535 4.875 4.340 0.000 0.000 0.264 338 L C 0.499 177.470 176.870 0.167 0.000 1.224 338 L CA -0.310 54.613 54.840 0.140 0.000 0.821 338 L CB 0.957 43.167 42.059 0.251 0.000 1.101 338 L HN 0.059 nan 8.230 nan 0.000 0.488 339 V N 2.304 122.287 119.914 0.115 0.000 2.531 339 V HA 0.323 4.443 4.120 0.000 0.000 0.301 339 V C -0.177 175.887 176.094 -0.051 0.000 1.034 339 V CA -0.413 61.923 62.300 0.061 0.000 0.865 339 V CB 1.781 33.629 31.823 0.041 0.000 0.995 339 V HN 0.677 nan 8.190 nan 0.000 0.424 340 M N 4.715 124.224 119.600 -0.151 0.000 2.157 340 M HA 0.765 5.245 4.480 0.000 0.000 0.354 340 M C -0.222 176.009 176.300 -0.115 0.000 1.170 340 M CA -0.081 54.965 55.300 -0.423 0.000 1.060 340 M CB 0.993 33.212 32.600 -0.634 0.000 1.615 340 M HN 0.861 nan 8.290 nan 0.000 0.460 341 A N 4.489 127.153 122.820 -0.261 0.000 2.564 341 A HA 0.527 4.847 4.320 0.000 0.000 0.288 341 A C -1.298 175.675 177.584 -1.019 0.000 1.164 341 A CA -0.933 50.730 52.037 -0.623 0.000 0.712 341 A CB 1.291 20.052 19.000 -0.399 0.000 1.303 341 A HN 0.800 nan 8.150 nan 0.000 0.418 342 K N 0.737 120.246 120.400 -1.485 0.000 2.412 342 K HA 0.270 4.590 4.320 0.000 0.000 0.281 342 K C -2.442 173.916 176.600 -0.403 0.000 1.027 342 K CA -1.260 54.481 56.287 -0.910 0.000 0.989 342 K CB 0.132 32.242 32.500 -0.651 0.000 0.935 342 K HN 0.259 nan 8.250 nan 0.000 0.475 343 P HA -0.084 nan 4.420 nan 0.000 0.260 343 P C 0.261 177.491 177.300 -0.117 0.000 1.172 343 P CA 1.216 64.240 63.100 -0.126 0.000 0.760 343 P CB 0.531 32.196 31.700 -0.058 0.000 0.773 344 G N 2.854 111.590 108.800 -0.106 0.000 2.212 344 G HA2 -0.343 3.617 3.960 0.000 0.000 0.266 344 G HA3 -0.343 3.617 3.960 0.000 0.000 0.266 344 G C 1.383 176.223 174.900 -0.100 0.000 0.978 344 G CA 0.711 45.759 45.100 -0.087 0.000 0.632 344 G HN 0.580 nan 8.290 nan 0.000 0.537 345 S N -0.061 115.555 115.700 -0.140 0.000 2.402 345 S HA 0.350 4.820 4.470 0.000 0.000 0.229 345 S C 1.192 175.720 174.600 -0.120 0.000 1.021 345 S CA 1.261 59.378 58.200 -0.138 0.000 0.974 345 S CB -0.283 62.798 63.200 -0.199 0.000 0.800 345 S HN 1.751 nan 8.310 nan 0.000 0.484 346 I N -1.338 119.149 120.570 -0.139 0.000 3.095 346 I HA 0.638 4.808 4.170 0.000 0.000 0.310 346 I C -1.719 174.301 176.117 -0.162 0.000 1.196 346 I CA -1.396 59.821 61.300 -0.140 0.000 0.985 346 I CB 2.268 40.181 38.000 -0.145 0.000 1.250 346 I HN 0.232 nan 8.210 nan 0.000 0.446 347 Q N 2.272 121.938 119.800 -0.223 0.000 2.389 347 Q HA 0.649 4.989 4.340 0.000 0.000 0.277 347 Q C -3.025 172.729 176.000 -0.409 0.000 1.082 347 Q CA -1.978 53.683 55.803 -0.237 0.000 0.810 347 Q CB 2.508 31.155 28.738 -0.152 0.000 1.374 347 Q HN 0.447 nan 8.270 nan 0.000 0.422 348 P HA 0.007 nan 4.420 nan 0.000 0.269 348 P C -1.128 175.996 177.300 -0.292 0.000 1.215 348 P CA 0.290 63.203 63.100 -0.313 0.000 0.780 348 P CB 0.644 32.205 31.700 -0.232 0.000 0.898 349 H N -0.305 118.705 119.070 -0.100 0.000 2.637 349 H HA 0.241 4.797 4.556 0.000 0.000 0.363 349 H C 0.713 175.980 175.328 -0.103 0.000 1.131 349 H CA -0.535 55.471 56.048 -0.070 0.000 1.183 349 H CB 2.604 32.351 29.762 -0.025 0.000 1.637 349 H HN 0.453 nan 8.280 nan 0.000 0.531 350 Q N 2.059 121.892 119.800 0.055 0.000 2.353 350 Q HA 0.141 4.481 4.340 0.000 0.000 0.240 350 Q C -0.149 175.861 176.000 0.016 0.000 0.868 350 Q CA 0.236 56.028 55.803 -0.018 0.000 0.944 350 Q CB 0.831 29.551 28.738 -0.030 0.000 1.104 350 Q HN 0.401 nan 8.270 nan 0.000 0.531 351 K N 0.802 121.218 120.400 0.028 0.000 2.292 351 K HA 0.531 4.851 4.320 0.000 0.000 0.257 351 K C -1.850 174.749 176.600 -0.001 0.000 0.940 351 K CA -0.580 55.720 56.287 0.023 0.000 0.811 351 K CB 2.261 34.774 32.500 0.022 0.000 1.120 351 K HN 0.003 nan 8.250 nan 0.000 0.428 352 V N 2.726 122.651 119.914 0.018 0.000 3.087 352 V HA 0.408 4.528 4.120 0.000 0.000 0.306 352 V C -1.786 174.344 176.094 0.059 0.000 1.187 352 V CA -0.590 61.725 62.300 0.025 0.000 0.999 352 V CB 2.352 34.209 31.823 0.056 0.000 1.049 352 V HN 0.933 nan 8.190 nan 0.000 0.431 353 E N 3.304 123.547 120.200 0.071 0.000 2.166 353 E HA 0.777 5.127 4.350 0.000 0.000 0.275 353 E C -0.646 176.045 176.600 0.152 0.000 0.941 353 E CA -0.558 55.900 56.400 0.097 0.000 0.784 353 E CB 2.101 31.841 29.700 0.067 0.000 1.115 353 E HN 0.988 nan 8.360 nan 0.000 0.399 354 A N 2.677 125.619 122.820 0.204 0.000 2.515 354 A HA 0.393 4.713 4.320 0.000 0.000 0.298 354 A C -1.142 176.570 177.584 0.213 0.000 1.059 354 A CA -0.763 51.438 52.037 0.272 0.000 0.698 354 A CB 1.842 21.175 19.000 0.556 0.000 1.289 354 A HN 0.493 nan 8.150 nan 0.000 0.404 355 Q N 0.685 120.575 119.800 0.151 0.000 2.294 355 Q HA 0.569 4.909 4.340 0.000 0.000 0.257 355 Q C -1.256 174.806 176.000 0.104 0.000 0.955 355 Q CA 0.157 56.032 55.803 0.120 0.000 0.936 355 Q CB 1.070 29.863 28.738 0.092 0.000 1.188 355 Q HN 0.579 nan 8.270 nan 0.000 0.420 356 V N 5.134 125.136 119.914 0.145 0.000 2.588 356 V HA 0.304 4.424 4.120 0.000 0.000 0.304 356 V C -1.274 174.922 176.094 0.170 0.000 1.042 356 V CA -0.993 61.397 62.300 0.150 0.000 0.877 356 V CB 1.399 33.370 31.823 0.248 0.000 0.996 356 V HN 0.742 nan 8.190 nan 0.000 0.425 357 Y N 5.763 126.086 120.300 0.038 0.000 2.341 357 Y HA 0.593 5.143 4.550 0.000 0.000 0.340 357 Y C -0.289 175.655 175.900 0.073 0.000 0.997 357 Y CA -1.254 56.867 58.100 0.034 0.000 1.149 357 Y CB 0.935 39.391 38.460 -0.006 0.000 1.171 357 Y HN 0.449 nan 8.280 nan 0.000 0.494 358 I N 8.020 128.216 120.570 -0.623 0.000 2.312 358 I HA 0.110 4.280 4.170 0.000 0.000 0.291 358 I C -0.255 175.360 176.117 -0.836 0.000 1.031 358 I CA -0.772 60.267 61.300 -0.435 0.000 1.293 358 I CB 0.342 38.232 38.000 -0.184 0.000 1.403 358 I HN 0.555 nan 8.210 nan 0.000 0.484 359 L N 6.095 127.028 121.223 -0.483 0.000 2.483 359 L HA 0.117 4.457 4.340 0.000 0.000 0.275 359 L C 1.364 178.117 176.870 -0.194 0.000 1.220 359 L CA 0.511 55.176 54.840 -0.292 0.000 0.833 359 L CB 0.170 42.201 42.059 -0.046 0.000 1.102 359 L HN 0.757 nan 8.230 nan 0.000 0.490 360 T N -1.439 113.062 114.554 -0.088 0.000 2.824 360 T HA 0.282 4.632 4.350 0.000 0.000 0.277 360 T C 1.004 175.635 174.700 -0.116 0.000 0.975 360 T CA -0.425 61.627 62.100 -0.080 0.000 0.966 360 T CB 0.684 69.544 68.868 -0.013 0.000 1.054 360 T HN 0.697 nan 8.240 nan 0.000 0.533 361 K N 0.216 120.510 120.400 -0.177 0.000 2.148 361 K HA -0.126 4.194 4.320 0.000 0.000 0.204 361 K C 1.604 178.108 176.600 -0.160 0.000 1.050 361 K CA 1.328 57.416 56.287 -0.332 0.000 0.942 361 K CB -0.281 31.920 32.500 -0.499 0.000 0.724 361 K HN 0.522 nan 8.250 nan 0.000 0.446 362 E N 1.759 121.917 120.200 -0.069 0.000 2.118 362 E HA -0.143 4.207 4.350 0.000 0.000 0.195 362 E C 1.373 177.965 176.600 -0.012 0.000 0.992 362 E CA 1.507 57.895 56.400 -0.020 0.000 0.804 362 E CB -0.083 29.618 29.700 0.001 0.000 0.741 362 E HN 0.510 nan 8.360 nan 0.000 0.458 363 E N -0.804 119.391 120.200 -0.008 0.000 2.502 363 E HA 0.117 4.467 4.350 0.000 0.000 0.194 363 E C 0.651 177.249 176.600 -0.004 0.000 1.062 363 E CA 0.348 56.756 56.400 0.013 0.000 0.867 363 E CB 0.192 29.928 29.700 0.061 0.000 0.888 363 E HN 0.351 nan 8.360 nan 0.000 0.510 364 G N 0.798 109.578 108.800 -0.034 0.000 2.141 364 G HA2 -0.229 3.731 3.960 0.000 0.000 0.231 364 G HA3 -0.229 3.731 3.960 0.000 0.000 0.231 364 G C 0.471 175.342 174.900 -0.048 0.000 0.984 364 G CA -0.227 44.853 45.100 -0.033 0.000 0.660 364 G HN 0.496 nan 8.290 nan 0.000 0.525 365 G N -0.684 108.068 108.800 -0.080 0.000 2.574 365 G HA2 0.609 4.569 3.960 0.000 0.000 0.248 365 G HA3 0.609 4.569 3.960 0.000 0.000 0.248 365 G C 0.315 175.142 174.900 -0.122 0.000 1.422 365 G CA -0.760 44.300 45.100 -0.066 0.000 1.051 365 G HN 0.484 nan 8.290 nan 0.000 0.560 366 R N -0.690 119.777 120.500 -0.055 0.000 2.643 366 R HA 0.165 4.505 4.340 0.000 0.000 0.270 366 R C 1.065 177.279 176.300 -0.144 0.000 1.061 366 R CA -0.243 55.838 56.100 -0.032 0.000 1.107 366 R CB 0.446 30.782 30.300 0.060 0.000 0.999 366 R HN 0.590 nan 8.270 nan 0.000 0.460 367 H N 1.161 120.238 119.070 0.011 0.000 2.497 367 H HA 0.119 4.675 4.556 0.000 0.000 0.282 367 H C 0.066 175.383 175.328 -0.019 0.000 1.003 367 H CA 0.961 57.007 56.048 -0.002 0.000 1.307 367 H CB 0.677 30.442 29.762 0.005 0.000 1.437 367 H HN 0.290 nan 8.280 nan 0.000 0.544 368 K N 0.694 121.143 120.400 0.082 0.000 2.350 368 K HA 0.357 4.677 4.320 0.000 0.000 0.241 368 K C -2.654 173.912 176.600 -0.057 0.000 0.994 368 K CA -1.912 54.381 56.287 0.009 0.000 0.839 368 K CB 2.019 34.530 32.500 0.019 0.000 1.244 368 K HN -0.105 nan 8.250 nan 0.000 0.443 369 P HA 0.135 nan 4.420 nan 0.000 0.274 369 P C -1.084 176.071 177.300 -0.242 0.000 1.260 369 P CA -0.233 62.694 63.100 -0.288 0.000 0.793 369 P CB 0.314 31.862 31.700 -0.254 0.000 1.048 370 F N -2.024 117.772 119.950 -0.257 0.000 2.599 370 F HA 0.696 5.223 4.527 0.000 0.000 0.311 370 F C -0.736 174.955 175.800 -0.181 0.000 1.076 370 F CA -1.648 56.141 58.000 -0.353 0.000 0.937 370 F CB 0.285 38.748 39.000 -0.895 0.000 1.282 370 F HN 0.178 nan 8.300 nan 0.000 0.460 371 V N -1.136 118.867 119.914 0.148 0.000 3.211 371 V HA 0.683 4.803 4.120 0.000 0.000 0.319 371 V C 0.285 176.491 176.094 0.187 0.000 1.096 371 V CA -0.972 61.391 62.300 0.105 0.000 1.029 371 V CB 0.987 32.834 31.823 0.040 0.000 1.137 371 V HN 0.968 nan 8.190 nan 0.000 0.453 372 S N 0.834 116.558 115.700 0.040 0.000 2.560 372 S HA 0.141 4.611 4.470 0.000 0.000 0.276 372 S C 0.571 175.146 174.600 -0.041 0.000 1.350 372 S CA 0.911 59.070 58.200 -0.069 0.000 1.024 372 S CB -0.506 62.490 63.200 -0.339 0.000 0.864 372 S HN 1.209 nan 8.310 nan 0.000 0.536 373 H N -1.881 117.252 119.070 0.104 0.000 3.415 373 H HA -0.168 4.388 4.556 0.000 0.000 0.213 373 H C -0.145 175.229 175.328 0.078 0.000 1.091 373 H CA 0.705 56.773 56.048 0.034 0.000 1.182 373 H CB -2.144 27.612 29.762 -0.009 0.000 1.160 373 H HN 0.512 nan 8.280 nan 0.000 0.319 374 F N 1.989 121.989 119.950 0.083 0.000 2.572 374 F HA 0.242 4.769 4.527 0.000 0.000 0.370 374 F C 0.798 176.578 175.800 -0.032 0.000 1.103 374 F CA 0.188 58.186 58.000 -0.004 0.000 1.286 374 F CB 0.346 39.274 39.000 -0.121 0.000 1.105 374 F HN 0.077 nan 8.300 nan 0.000 0.583 375 M N 9.223 128.468 119.600 -0.591 0.000 2.634 375 M HA 0.249 4.729 4.480 0.000 0.000 0.211 375 M C -2.369 173.584 176.300 -0.578 0.000 1.019 375 M CA -1.618 53.420 55.300 -0.437 0.000 0.834 375 M CB 0.539 33.046 32.600 -0.155 0.000 1.376 375 M HN 0.387 nan 8.290 nan 0.000 0.465 376 P HA 0.349 nan 4.420 nan 0.000 0.279 376 P C -0.629 176.589 177.300 -0.135 0.000 1.282 376 P CA -0.402 62.420 63.100 -0.464 0.000 0.788 376 P CB 1.452 32.900 31.700 -0.420 0.000 1.139 377 V N 1.223 121.146 119.914 0.015 0.000 2.435 377 V HA 0.309 4.429 4.120 0.000 0.000 0.290 377 V C 0.604 176.831 176.094 0.221 0.000 1.030 377 V CA -0.601 61.766 62.300 0.111 0.000 0.881 377 V CB 1.067 33.002 31.823 0.188 0.000 0.983 377 V HN 0.553 nan 8.190 nan 0.000 0.445 378 M N 5.308 124.999 119.600 0.152 0.000 2.144 378 M HA 0.549 5.029 4.480 0.000 0.000 0.356 378 M C -1.786 174.589 176.300 0.124 0.000 1.217 378 M CA -0.207 55.204 55.300 0.185 0.000 1.087 378 M CB 0.676 33.313 32.600 0.061 0.000 1.609 378 M HN 0.509 nan 8.290 nan 0.000 0.467 379 F N 2.973 122.884 119.950 -0.064 0.000 2.426 379 F HA 0.536 5.063 4.527 0.000 0.000 0.348 379 F C 0.119 175.674 175.800 -0.409 0.000 1.124 379 F CA -0.374 57.498 58.000 -0.213 0.000 1.008 379 F CB 1.846 40.793 39.000 -0.089 0.000 1.139 379 F HN 0.516 nan 8.300 nan 0.000 0.452 380 S N 3.939 119.119 115.700 -0.868 0.000 2.541 380 S HA 0.789 5.259 4.470 0.000 0.000 0.271 380 S C -0.048 173.972 174.600 -0.967 0.000 1.133 380 S CA -0.487 57.216 58.200 -0.828 0.000 0.876 380 S CB 0.618 63.266 63.200 -0.920 0.000 1.105 380 S HN 0.702 nan 8.310 nan 0.000 0.470 381 L N 1.204 122.174 121.223 -0.423 0.000 6.328 381 L HA -0.328 4.012 4.340 0.000 0.000 0.053 381 L C 1.686 178.431 176.870 -0.208 0.000 2.032 381 L CA 1.780 56.476 54.840 -0.241 0.000 1.701 381 L CB -1.732 40.243 42.059 -0.141 0.000 2.706 381 L HN 0.871 nan 8.230 nan 0.000 1.012 382 T N -2.895 111.599 114.554 -0.100 0.000 3.069 382 T HA 0.156 4.506 4.350 0.000 0.000 0.252 382 T C 0.139 174.877 174.700 0.062 0.000 1.053 382 T CA -0.152 61.953 62.100 0.008 0.000 0.964 382 T CB -0.187 68.731 68.868 0.083 0.000 1.005 382 T HN 0.512 nan 8.240 nan 0.000 0.532 383 W N 2.285 123.573 121.300 -0.019 0.000 2.481 383 W HA 0.694 5.354 4.660 0.000 0.000 0.369 383 W C -1.133 175.256 176.519 -0.217 0.000 1.235 383 W CA -0.938 56.354 57.345 -0.088 0.000 1.344 383 W CB 0.663 30.031 29.460 -0.153 0.000 1.360 383 W HN 0.143 nan 8.180 nan 0.000 0.658 384 D N 0.722 121.247 120.400 0.209 0.000 2.964 384 D HA 0.524 5.164 4.640 0.000 0.000 0.234 384 D C -1.641 174.712 176.300 0.089 0.000 1.223 384 D CA -0.518 53.334 54.000 -0.246 0.000 0.889 384 D CB 2.319 42.542 40.800 -0.962 0.000 1.609 384 D HN 0.349 nan 8.370 nan 0.000 0.523 385 M N 1.744 121.419 119.600 0.124 0.000 2.371 385 M HA 0.586 5.066 4.480 0.000 0.000 0.287 385 M C -1.813 174.477 176.300 -0.016 0.000 1.149 385 M CA -0.187 55.116 55.300 0.006 0.000 0.929 385 M CB 2.239 34.754 32.600 -0.143 0.000 1.683 385 M HN 0.614 nan 8.290 nan 0.000 0.470 386 A N 2.837 125.611 122.820 -0.078 0.000 2.445 386 A HA 0.635 4.955 4.320 0.000 0.000 0.242 386 A C 0.044 177.625 177.584 -0.005 0.000 1.075 386 A CA 0.256 52.278 52.037 -0.025 0.000 0.777 386 A CB -0.533 18.460 19.000 -0.012 0.000 1.013 386 A HN 1.568 nan 8.150 nan 0.000 0.493 387 C N 0.626 120.000 119.300 0.123 0.000 3.291 387 C HA 0.910 5.370 4.460 0.000 0.000 0.316 387 C C -0.555 174.577 174.990 0.236 0.000 1.391 387 C CA -1.019 58.133 59.018 0.224 0.000 1.394 387 C CB 1.170 28.950 27.740 0.066 0.000 1.744 387 C HN 1.091 nan 8.230 nan 0.000 0.461 388 R N 0.944 121.582 120.500 0.230 0.000 2.480 388 R HA 0.775 5.115 4.340 0.000 0.000 0.306 388 R C -1.107 175.247 176.300 0.089 0.000 0.958 388 R CA -0.570 55.567 56.100 0.061 0.000 0.861 388 R CB 0.939 31.179 30.300 -0.100 0.000 1.171 388 R HN 0.833 nan 8.270 nan 0.000 0.445 389 I N 5.316 125.942 120.570 0.093 0.000 2.428 389 I HA 0.249 4.419 4.170 0.000 0.000 0.289 389 I C -0.138 176.079 176.117 0.167 0.000 1.019 389 I CA -0.573 60.816 61.300 0.148 0.000 1.351 389 I CB 1.255 39.377 38.000 0.205 0.000 1.412 389 I HN 0.432 nan 8.210 nan 0.000 0.513 390 I N 7.235 127.890 120.570 0.142 0.000 2.411 390 I HA 0.326 4.496 4.170 0.000 0.000 0.284 390 I C 0.149 176.319 176.117 0.088 0.000 1.012 390 I CA -0.492 60.863 61.300 0.092 0.000 1.119 390 I CB 1.164 39.218 38.000 0.089 0.000 1.261 390 I HN 0.409 nan 8.210 nan 0.000 0.448 391 L N 7.093 128.355 121.223 0.065 0.000 2.473 391 L HA 0.242 4.582 4.340 0.000 0.000 0.268 391 L C -1.900 174.992 176.870 0.036 0.000 1.215 391 L CA -1.389 53.488 54.840 0.061 0.000 0.823 391 L CB -0.124 41.954 42.059 0.032 0.000 1.099 391 L HN 0.278 nan 8.230 nan 0.000 0.483 392 P HA 0.164 nan 4.420 nan 0.000 0.272 392 P C -2.492 174.817 177.300 0.015 0.000 1.230 392 P CA -1.059 62.060 63.100 0.031 0.000 0.788 392 P CB -0.106 31.616 31.700 0.037 0.000 0.949 393 P HA 0.082 nan 4.420 nan 0.000 0.264 393 P C 0.946 178.248 177.300 0.003 0.000 1.193 393 P CA 1.399 64.502 63.100 0.006 0.000 0.763 393 P CB 0.070 31.775 31.700 0.008 0.000 0.810 394 G N 2.742 111.540 108.800 -0.003 0.000 3.922 394 G HA2 -0.211 3.749 3.960 0.000 0.000 0.208 394 G HA3 -0.211 3.749 3.960 0.000 0.000 0.208 394 G C -0.170 174.723 174.900 -0.011 0.000 1.491 394 G CA -0.520 44.577 45.100 -0.005 0.000 1.017 394 G HN 0.524 nan 8.290 nan 0.000 0.603 395 K N 2.121 122.514 120.400 -0.011 0.000 2.404 395 K HA 0.063 4.383 4.320 0.000 0.000 0.271 395 K C 0.998 177.579 176.600 -0.032 0.000 1.130 395 K CA 0.617 56.891 56.287 -0.022 0.000 1.181 395 K CB 0.757 33.248 32.500 -0.016 0.000 0.840 395 K HN 0.576 nan 8.250 nan 0.000 0.483 396 E N 1.923 122.098 120.200 -0.041 0.000 2.251 396 E HA 0.098 4.448 4.350 0.000 0.000 0.194 396 E C 0.530 177.092 176.600 -0.064 0.000 0.964 396 E CA 0.485 56.858 56.400 -0.044 0.000 0.868 396 E CB 0.381 30.059 29.700 -0.036 0.000 0.828 396 E HN 0.434 nan 8.360 nan 0.000 0.481 397 L N 0.003 121.170 121.223 -0.093 0.000 2.370 397 L HA 0.609 4.949 4.340 0.000 0.000 0.266 397 L C -0.672 176.053 176.870 -0.242 0.000 1.002 397 L CA -1.115 53.630 54.840 -0.160 0.000 0.818 397 L CB 2.144 44.116 42.059 -0.145 0.000 1.325 397 L HN -0.205 nan 8.230 nan 0.000 0.418 398 A N 3.668 126.206 122.820 -0.471 0.000 2.277 398 A HA 0.690 5.010 4.320 0.000 0.000 0.318 398 A C -0.282 176.892 177.584 -0.684 0.000 1.339 398 A CA -0.579 51.069 52.037 -0.647 0.000 0.875 398 A CB 0.486 18.788 19.000 -1.163 0.000 1.158 398 A HN 0.544 nan 8.150 nan 0.000 0.514 399 M N 2.687 122.063 119.600 -0.373 0.000 2.235 399 M HA 0.285 4.765 4.480 0.000 0.000 0.351 399 M C -2.431 173.719 176.300 -0.250 0.000 1.178 399 M CA -2.524 52.612 55.300 -0.273 0.000 1.143 399 M CB 0.100 32.606 32.600 -0.156 0.000 1.530 399 M HN 0.262 nan 8.290 nan 0.000 0.461 400 P HA 0.202 nan 4.420 nan 0.000 0.269 400 P C 0.790 177.999 177.300 -0.152 0.000 1.209 400 P CA 0.746 63.741 63.100 -0.174 0.000 0.776 400 P CB 0.561 32.184 31.700 -0.127 0.000 0.876 401 G N 0.648 109.316 108.800 -0.220 0.000 2.205 401 G HA2 -0.276 3.684 3.960 0.000 0.000 0.261 401 G HA3 -0.276 3.684 3.960 0.000 0.000 0.261 401 G C 0.220 175.121 174.900 0.001 0.000 0.980 401 G CA 0.166 45.214 45.100 -0.086 0.000 0.632 401 G HN 0.646 nan 8.290 nan 0.000 0.533 402 E N 1.436 121.575 120.200 -0.102 0.000 2.277 402 E HA 0.476 4.826 4.350 0.000 0.000 0.274 402 E C -0.629 175.979 176.600 0.012 0.000 1.022 402 E CA -0.402 55.990 56.400 -0.013 0.000 0.853 402 E CB 0.612 30.277 29.700 -0.058 0.000 1.086 402 E HN 0.397 nan 8.360 nan 0.000 0.397 403 D N 4.945 125.418 120.400 0.123 0.000 2.498 403 D HA 0.431 5.071 4.640 0.000 0.000 0.247 403 D C -0.240 176.128 176.300 0.114 0.000 1.070 403 D CA -0.635 53.462 54.000 0.163 0.000 0.842 403 D CB 1.507 42.448 40.800 0.235 0.000 1.361 403 D HN 0.487 nan 8.370 nan 0.000 0.484 404 L N -2.093 119.197 121.223 0.113 0.000 2.600 404 L HA 0.592 4.932 4.340 0.000 0.000 0.257 404 L C -1.075 175.868 176.870 0.121 0.000 1.048 404 L CA -1.261 53.640 54.840 0.102 0.000 0.869 404 L CB 2.474 44.577 42.059 0.073 0.000 1.482 404 L HN 0.180 nan 8.230 nan 0.000 0.408 405 K N 1.804 122.270 120.400 0.109 0.000 2.273 405 K HA 0.586 4.907 4.320 0.000 0.000 0.287 405 K C -1.203 175.469 176.600 0.121 0.000 1.089 405 K CA -0.383 55.973 56.287 0.115 0.000 0.909 405 K CB 0.457 33.013 32.500 0.093 0.000 1.123 405 K HN 0.562 nan 8.250 nan 0.000 0.473 406 L N 2.368 123.685 121.223 0.157 0.000 2.332 406 L HA 0.439 4.779 4.340 0.000 0.000 0.269 406 L C 0.119 177.077 176.870 0.146 0.000 1.016 406 L CA -0.965 53.974 54.840 0.164 0.000 0.809 406 L CB 2.094 44.286 42.059 0.221 0.000 1.280 406 L HN 0.505 nan 8.230 nan 0.000 0.447 407 T N 2.517 117.146 114.554 0.125 0.000 2.797 407 T HA 0.637 4.987 4.350 0.000 0.000 0.279 407 T C -0.458 174.303 174.700 0.103 0.000 0.991 407 T CA -0.374 61.787 62.100 0.101 0.000 0.979 407 T CB 0.944 69.861 68.868 0.081 0.000 0.943 407 T HN 0.235 nan 8.240 nan 0.000 0.444 408 L N 4.072 125.342 121.223 0.078 0.000 2.362 408 L HA 0.643 4.983 4.340 0.000 0.000 0.275 408 L C -0.704 176.202 176.870 0.059 0.000 0.998 408 L CA -0.867 54.005 54.840 0.053 0.000 0.820 408 L CB 1.882 43.923 42.059 -0.031 0.000 1.270 408 L HN 0.514 nan 8.230 nan 0.000 0.415 409 I N 4.045 124.678 120.570 0.104 0.000 2.410 409 I HA 0.362 4.532 4.170 0.000 0.000 0.286 409 I C -0.353 175.891 176.117 0.213 0.000 1.009 409 I CA -0.451 60.941 61.300 0.152 0.000 1.111 409 I CB 1.783 39.902 38.000 0.197 0.000 1.262 409 I HN 0.386 nan 8.210 nan 0.000 0.443 410 L N 5.583 126.846 121.223 0.068 0.000 2.418 410 L HA 0.386 4.726 4.340 0.000 0.000 0.265 410 L C 1.707 178.413 176.870 -0.273 0.000 1.143 410 L CA -0.304 54.490 54.840 -0.077 0.000 0.809 410 L CB 0.928 42.875 42.059 -0.186 0.000 1.124 410 L HN 0.668 nan 8.230 nan 0.000 0.456 411 R N 0.974 121.048 120.500 -0.709 0.000 2.081 411 R HA -0.062 4.278 4.340 0.000 0.000 0.235 411 R C 0.128 176.008 176.300 -0.699 0.000 1.131 411 R CA 1.317 56.612 56.100 -1.342 0.000 0.960 411 R CB 0.275 29.824 30.300 -1.251 0.000 0.856 411 R HN 0.656 nan 8.270 nan 0.000 0.436 412 Q N -0.169 119.353 119.800 -0.464 0.000 2.394 412 Q HA 0.405 4.745 4.340 0.000 0.000 0.273 412 Q C -2.592 173.215 176.000 -0.322 0.000 1.089 412 Q CA -2.638 52.965 55.803 -0.332 0.000 0.812 412 Q CB 2.608 31.182 28.738 -0.274 0.000 1.353 412 Q HN 0.071 nan 8.270 nan 0.000 0.438 413 P HA 0.024 nan 4.420 nan 0.000 0.267 413 P C -0.969 176.099 177.300 -0.385 0.000 1.205 413 P CA 0.561 63.514 63.100 -0.245 0.000 0.765 413 P CB 0.510 32.113 31.700 -0.161 0.000 0.828 414 M N 2.567 121.882 119.600 -0.476 0.000 2.691 414 M HA 0.399 4.879 4.480 0.000 0.000 0.293 414 M C -0.257 175.788 176.300 -0.426 0.000 1.259 414 M CA -1.107 53.751 55.300 -0.736 0.000 0.827 414 M CB 1.218 32.860 32.600 -1.596 0.000 1.753 414 M HN 0.089 nan 8.290 nan 0.000 0.465 415 I N 2.823 123.199 120.570 -0.324 0.000 2.483 415 I HA 0.152 4.322 4.170 0.000 0.000 0.291 415 I C -0.235 176.007 176.117 0.208 0.000 1.112 415 I CA 0.326 61.594 61.300 -0.052 0.000 1.350 415 I CB -0.788 37.231 38.000 0.032 0.000 1.419 415 I HN 0.425 nan 8.210 nan 0.000 0.523 416 L N 6.565 127.886 121.223 0.163 0.000 2.489 416 L HA 0.266 4.606 4.340 0.000 0.000 0.257 416 L C 0.064 177.118 176.870 0.307 0.000 1.215 416 L CA -0.403 54.621 54.840 0.308 0.000 0.915 416 L CB 0.910 43.147 42.059 0.297 0.000 1.146 416 L HN 0.478 nan 8.230 nan 0.000 0.494 417 E N 2.255 122.594 120.200 0.231 0.000 2.373 417 E HA 0.201 4.551 4.350 0.000 0.000 0.263 417 E C -0.249 176.462 176.600 0.185 0.000 1.073 417 E CA -0.373 56.151 56.400 0.207 0.000 0.894 417 E CB 1.250 31.023 29.700 0.122 0.000 1.008 417 E HN 0.317 nan 8.360 nan 0.000 0.420 418 K N 0.023 120.512 120.400 0.148 0.000 2.448 418 K HA 0.167 4.487 4.320 0.000 0.000 0.278 418 K C 0.977 177.633 176.600 0.092 0.000 1.009 418 K CA 0.854 57.205 56.287 0.106 0.000 0.995 418 K CB 0.264 32.803 32.500 0.064 0.000 0.917 418 K HN 0.795 nan 8.250 nan 0.000 0.481 419 G N 1.591 110.445 108.800 0.089 0.000 2.253 419 G HA2 -0.334 3.626 3.960 0.000 0.000 0.251 419 G HA3 -0.334 3.626 3.960 0.000 0.000 0.251 419 G C 0.173 175.115 174.900 0.070 0.000 0.998 419 G CA 0.156 45.295 45.100 0.065 0.000 0.621 419 G HN 0.625 nan 8.290 nan 0.000 0.524 420 Q N 0.994 120.861 119.800 0.111 0.000 2.332 420 Q HA 0.498 4.838 4.340 0.000 0.000 0.263 420 Q C 0.681 176.752 176.000 0.119 0.000 0.979 420 Q CA -0.218 55.656 55.803 0.119 0.000 0.885 420 Q CB 0.364 29.206 28.738 0.174 0.000 1.218 420 Q HN 0.567 nan 8.270 nan 0.000 0.405 421 R N 2.453 122.980 120.500 0.045 0.000 2.573 421 R HA 0.584 4.924 4.340 0.000 0.000 0.272 421 R C -0.797 175.519 176.300 0.027 0.000 1.009 421 R CA -0.372 55.690 56.100 -0.064 0.000 1.059 421 R CB 0.857 31.103 30.300 -0.090 0.000 1.112 421 R HN 0.565 nan 8.270 nan 0.000 0.517 422 F N -2.482 117.465 119.950 -0.005 0.000 2.713 422 F HA 0.526 5.053 4.527 0.000 0.000 0.311 422 F C -1.048 174.762 175.800 0.016 0.000 1.141 422 F CA -1.171 56.810 58.000 -0.032 0.000 0.939 422 F CB 1.240 40.225 39.000 -0.024 0.000 1.325 422 F HN 0.515 nan 8.300 nan 0.000 0.453 423 T N -0.035 114.723 114.554 0.341 0.000 2.908 423 T HA 0.814 5.164 4.350 0.000 0.000 0.290 423 T C -1.198 173.717 174.700 0.358 0.000 1.034 423 T CA -0.848 61.398 62.100 0.243 0.000 1.010 423 T CB 1.872 70.781 68.868 0.067 0.000 1.068 423 T HN 0.839 nan 8.240 nan 0.000 0.481 424 L N 1.886 123.274 121.223 0.275 0.000 2.313 424 L HA 0.637 4.977 4.340 0.000 0.000 0.283 424 L C 0.259 177.210 176.870 0.135 0.000 1.013 424 L CA -0.932 54.046 54.840 0.231 0.000 0.816 424 L CB 1.661 43.852 42.059 0.221 0.000 1.236 424 L HN 0.583 nan 8.230 nan 0.000 0.419 425 R N 1.519 122.101 120.500 0.137 0.000 2.621 425 R HA 0.479 4.819 4.340 0.000 0.000 0.292 425 R C -1.523 174.827 176.300 0.083 0.000 0.969 425 R CA -0.888 55.252 56.100 0.067 0.000 0.887 425 R CB 2.545 32.813 30.300 -0.054 0.000 1.180 425 R HN 0.446 nan 8.270 nan 0.000 0.450 426 D N 1.392 121.839 120.400 0.078 0.000 2.593 426 D HA 0.486 5.126 4.640 0.000 0.000 0.251 426 D C 0.576 176.929 176.300 0.088 0.000 1.140 426 D CA 0.639 54.688 54.000 0.081 0.000 0.855 426 D CB 1.458 42.365 40.800 0.178 0.000 1.267 426 D HN 0.648 nan 8.370 nan 0.000 0.532 427 G N 4.082 112.928 108.800 0.076 0.000 2.514 427 G HA2 -0.278 3.682 3.960 0.000 0.000 0.265 427 G HA3 -0.278 3.682 3.960 0.000 0.000 0.265 427 G C 0.300 175.233 174.900 0.055 0.000 1.150 427 G CA -0.060 45.081 45.100 0.069 0.000 0.959 427 G HN 0.570 nan 8.290 nan 0.000 0.556 428 N N 1.787 120.511 118.700 0.040 0.000 2.328 428 N HA 0.191 4.932 4.740 0.000 0.000 0.247 428 N C 0.627 176.133 175.510 -0.007 0.000 1.165 428 N CA 0.651 53.710 53.050 0.014 0.000 0.873 428 N CB 0.571 39.069 38.487 0.019 0.000 1.125 428 N HN 0.876 nan 8.380 nan 0.000 0.513 429 R N -1.187 119.315 120.500 0.004 0.000 2.807 429 R HA 0.499 4.839 4.340 0.000 0.000 0.276 429 R C -0.955 175.337 176.300 -0.013 0.000 0.979 429 R CA -0.516 55.582 56.100 -0.004 0.000 0.928 429 R CB 0.672 30.987 30.300 0.025 0.000 1.191 429 R HN -0.302 nan 8.270 nan 0.000 0.471 430 T N 3.120 117.658 114.554 -0.027 0.000 2.749 430 T HA 0.201 4.551 4.350 0.000 0.000 0.295 430 T C 0.998 175.714 174.700 0.026 0.000 0.936 430 T CA -0.485 61.605 62.100 -0.016 0.000 1.060 430 T CB 0.533 69.382 68.868 -0.032 0.000 0.904 430 T HN 0.633 nan 8.240 nan 0.000 0.500 431 I N 0.609 121.217 120.570 0.064 0.000 3.941 431 I HA 0.585 4.755 4.170 0.000 0.000 0.321 431 I C 0.845 177.017 176.117 0.092 0.000 1.284 431 I CA -0.164 61.190 61.300 0.089 0.000 1.226 431 I CB 0.136 38.229 38.000 0.155 0.000 1.045 431 I HN 0.613 nan 8.210 nan 0.000 0.420 432 G N -0.470 108.391 108.800 0.101 0.000 2.632 432 G HA2 0.618 4.579 3.960 0.000 0.000 0.292 432 G HA3 0.618 4.579 3.960 0.000 0.000 0.292 432 G C -1.405 173.570 174.900 0.125 0.000 1.465 432 G CA -0.471 44.695 45.100 0.110 0.000 0.824 432 G HN -0.041 nan 8.290 nan 0.000 0.509 433 T N -0.349 114.265 114.554 0.099 0.000 2.886 433 T HA 0.820 5.171 4.350 0.000 0.000 0.292 433 T C 0.157 174.761 174.700 -0.161 0.000 1.012 433 T CA -0.014 62.082 62.100 -0.006 0.000 0.982 433 T CB 1.893 70.779 68.868 0.030 0.000 1.018 433 T HN 1.247 nan 8.240 nan 0.000 0.451 434 G N 0.955 109.359 108.800 -0.660 0.000 2.766 434 G HA2 0.725 4.685 3.960 0.000 0.000 0.288 434 G HA3 0.725 4.685 3.960 0.000 0.000 0.288 434 G C -2.188 172.128 174.900 -0.973 0.000 1.408 434 G CA -0.685 43.884 45.100 -0.886 0.000 0.852 434 G HN 0.678 nan 8.290 nan 0.000 0.487 435 L N 0.536 121.472 121.223 -0.479 0.000 2.406 435 L HA 0.649 4.989 4.340 0.000 0.000 0.272 435 L C -0.395 176.528 176.870 0.088 0.000 0.980 435 L CA -0.721 54.020 54.840 -0.165 0.000 0.831 435 L CB 2.009 44.031 42.059 -0.063 0.000 1.253 435 L HN 0.356 nan 8.230 nan 0.000 0.406 436 V N 4.331 124.380 119.914 0.224 0.000 2.529 436 V HA 0.192 4.312 4.120 0.000 0.000 0.292 436 V C 1.337 177.522 176.094 0.150 0.000 1.028 436 V CA 0.863 63.327 62.300 0.274 0.000 1.074 436 V CB 0.770 32.759 31.823 0.277 0.000 0.958 436 V HN 0.999 nan 8.190 nan 0.000 0.481 437 T N -0.404 114.227 114.554 0.129 0.000 2.969 437 T HA 0.252 4.602 4.350 0.000 0.000 0.250 437 T C 0.256 174.986 174.700 0.049 0.000 1.021 437 T CA -0.025 62.123 62.100 0.080 0.000 1.003 437 T CB 0.499 69.414 68.868 0.079 0.000 1.040 437 T HN 0.606 nan 8.240 nan 0.000 0.492 438 D N 1.165 121.591 120.400 0.044 0.000 2.654 438 D HA 0.298 4.938 4.640 0.000 0.000 0.231 438 D C -1.046 175.231 176.300 -0.039 0.000 1.239 438 D CA -0.312 53.686 54.000 -0.003 0.000 0.790 438 D CB 2.167 42.964 40.800 -0.005 0.000 1.480 438 D HN 0.249 nan 8.370 nan 0.000 0.442 439 T N -1.509 112.967 114.554 -0.130 0.000 3.427 439 T HA 0.520 4.871 4.350 0.000 0.000 0.306 439 T C -2.564 172.009 174.700 -0.212 0.000 1.733 439 T CA -1.436 60.498 62.100 -0.277 0.000 1.599 439 T CB 0.417 68.825 68.868 -0.767 0.000 0.964 439 T HN -0.072 nan 8.240 nan 0.000 0.701 440 P HA 0.335 nan 4.420 nan 0.000 0.269 440 P C 0.009 177.274 177.300 -0.057 0.000 1.211 440 P CA -0.329 62.734 63.100 -0.061 0.000 0.781 440 P CB 0.319 32.004 31.700 -0.025 0.000 0.877 441 A N 3.125 125.925 122.820 -0.033 0.000 2.454 441 A HA 0.213 4.533 4.320 0.000 0.000 0.260 441 A C 0.423 178.005 177.584 -0.003 0.000 1.106 441 A CA -0.204 51.823 52.037 -0.018 0.000 0.780 441 A CB -0.534 18.460 19.000 -0.010 0.000 1.044 441 A HN 0.444 nan 8.150 nan 0.000 0.498 442 M N 2.941 122.543 119.600 0.005 0.000 2.390 442 M HA 0.022 4.502 4.480 0.000 0.000 0.353 442 M C 0.582 176.892 176.300 0.017 0.000 1.623 442 M CA 0.852 56.162 55.300 0.017 0.000 1.065 442 M CB -0.575 32.039 32.600 0.023 0.000 2.025 442 M HN 0.766 nan 8.290 nan 0.000 0.461 443 T N 3.241 117.807 114.554 0.020 0.000 2.899 443 T HA 0.022 4.372 4.350 0.000 0.000 0.295 443 T C 1.339 176.050 174.700 0.018 0.000 1.033 443 T CA -0.437 61.673 62.100 0.017 0.000 1.084 443 T CB 0.921 69.801 68.868 0.019 0.000 0.979 443 T HN 0.601 nan 8.240 nan 0.000 0.532 444 E N 1.745 121.953 120.200 0.014 0.000 2.114 444 E HA -0.222 4.128 4.350 0.000 0.000 0.199 444 E C 2.047 178.655 176.600 0.013 0.000 1.008 444 E CA 2.082 58.489 56.400 0.013 0.000 0.810 444 E CB -0.070 29.636 29.700 0.009 0.000 0.739 444 E HN 0.864 nan 8.360 nan 0.000 0.456 445 E N -0.410 119.797 120.200 0.012 0.000 2.152 445 E HA -0.169 4.181 4.350 0.000 0.000 0.192 445 E C 1.425 178.029 176.600 0.007 0.000 0.983 445 E CA 1.169 57.573 56.400 0.007 0.000 0.818 445 E CB -0.203 29.502 29.700 0.008 0.000 0.758 445 E HN 0.238 nan 8.360 nan 0.000 0.467 446 D N 2.429 122.842 120.400 0.022 0.000 2.097 446 D HA -0.163 4.478 4.640 0.000 0.000 0.195 446 D C 1.785 178.120 176.300 0.057 0.000 0.989 446 D CA 1.662 55.684 54.000 0.036 0.000 0.827 446 D CB -0.141 40.688 40.800 0.049 0.000 0.966 446 D HN 0.428 nan 8.370 nan 0.000 0.456 447 K N 0.388 120.820 120.400 0.053 0.000 2.442 447 K HA -0.018 4.302 4.320 0.000 0.000 0.198 447 K C 0.766 177.403 176.600 0.061 0.000 1.042 447 K CA 0.571 56.898 56.287 0.067 0.000 0.958 447 K CB -0.046 32.480 32.500 0.043 0.000 0.766 447 K HN -0.055 nan 8.250 nan 0.000 0.474 448 N N 1.148 119.867 118.700 0.031 0.000 2.276 448 N HA 0.156 4.896 4.740 0.000 0.000 0.212 448 N C -0.074 175.424 175.510 -0.020 0.000 1.127 448 N CA -0.147 52.910 53.050 0.011 0.000 0.834 448 N CB 0.201 38.688 38.487 -0.001 0.000 1.014 448 N HN 0.287 nan 8.380 nan 0.000 0.491 449 I N 1.077 121.634 120.570 -0.021 0.000 2.882 449 I HA 0.044 4.214 4.170 0.000 0.000 0.286 449 I C 0.332 176.330 176.117 -0.199 0.000 1.139 449 I CA -0.609 60.597 61.300 -0.156 0.000 1.379 449 I CB 0.627 38.505 38.000 -0.203 0.000 1.410 449 I HN -0.003 nan 8.210 nan 0.000 0.594 450 K N 4.764 124.937 120.400 -0.377 0.000 2.106 450 K HA 0.401 4.721 4.320 0.000 0.000 0.246 450 K C -1.746 174.505 176.600 -0.583 0.000 0.987 450 K CA -0.364 55.746 56.287 -0.295 0.000 0.904 450 K CB 1.430 33.802 32.500 -0.213 0.000 1.071 450 K HN 0.745 nan 8.250 nan 0.000 0.453 451 W N 0.000 121.270 121.300 -0.050 0.000 2.388 451 W HA 0.000 4.660 4.660 0.000 0.000 0.303 451 W CA 0.000 57.316 57.345 -0.048 0.000 1.226 451 W CB 0.000 29.432 29.460 -0.047 0.000 1.126 451 W HN 0.000 nan 8.180 nan 0.000 0.535