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_D 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 0.000 176.604 176.600 0.007 0.000 0.988 55 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 55 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 56 P HA 0.012 nan 4.420 nan 0.000 0.267 56 P C -1.231 176.073 177.300 0.007 0.000 1.200 56 P CA -0.011 63.089 63.100 -0.000 0.000 0.772 56 P CB 0.299 31.983 31.700 -0.026 0.000 0.855 57 H N 1.440 120.477 119.070 -0.055 0.000 2.459 57 H HA 0.552 5.109 4.556 0.001 0.000 0.332 57 H C -1.226 174.062 175.328 -0.066 0.000 1.094 57 H CA -0.563 55.448 56.048 -0.062 0.000 1.224 57 H CB 0.704 30.482 29.762 0.026 0.000 1.449 57 H HN 0.016 nan 8.280 nan 0.000 0.484 58 V N 5.885 125.426 119.914 -0.622 0.000 2.482 58 V HA 0.209 4.330 4.120 0.002 0.000 0.295 58 V C -0.390 175.498 176.094 -0.344 0.000 1.026 58 V CA -1.205 60.909 62.300 -0.310 0.000 0.856 58 V CB 1.502 33.360 31.823 0.059 0.000 1.001 58 V HN 0.846 nan 8.190 nan 0.000 0.424 59 N N 3.406 121.937 118.700 -0.281 0.000 2.470 59 N HA 0.520 5.261 4.740 0.002 0.000 0.268 59 N C -0.559 174.906 175.510 -0.075 0.000 1.136 59 N CA 0.101 53.059 53.050 -0.153 0.000 0.961 59 N CB 2.174 40.634 38.487 -0.046 0.000 1.067 59 N HN 0.432 nan 8.380 nan 0.000 0.468 60 V N -0.194 119.664 119.914 -0.093 0.000 3.159 60 V HA 0.871 4.992 4.120 0.002 0.000 0.308 60 V C 0.262 176.200 176.094 -0.259 0.000 1.190 60 V CA -0.892 61.316 62.300 -0.154 0.000 1.037 60 V CB 2.438 34.137 31.823 -0.207 0.000 1.060 60 V HN 0.810 nan 8.190 nan 0.000 0.437 61 G N 0.122 108.725 108.800 -0.328 0.000 2.673 61 G HA2 0.630 4.591 3.960 0.002 0.000 0.292 61 G HA3 0.630 4.591 3.960 0.002 0.000 0.292 61 G C -0.799 173.931 174.900 -0.284 0.000 1.450 61 G CA 0.041 44.904 45.100 -0.395 0.000 0.837 61 G HN 0.902 nan 8.290 nan 0.000 0.505 62 T N -1.191 113.265 114.554 -0.163 0.000 2.909 62 T HA 0.738 5.089 4.350 0.002 0.000 0.286 62 T C 0.350 175.052 174.700 0.003 0.000 1.002 62 T CA -0.467 61.629 62.100 -0.008 0.000 1.074 62 T CB 1.161 70.112 68.868 0.138 0.000 0.984 62 T HN 1.136 nan 8.240 nan 0.000 0.495 63 I N -1.737 118.770 120.570 -0.105 0.000 3.074 63 I HA 0.954 5.125 4.170 0.002 0.000 0.310 63 I C 0.019 176.086 176.117 -0.083 0.000 1.153 63 I CA -1.255 59.886 61.300 -0.266 0.000 0.993 63 I CB 2.025 39.913 38.000 -0.187 0.000 1.237 63 I HN 1.151 nan 8.210 nan 0.000 0.443 64 G N 1.023 109.836 108.800 0.022 0.000 2.347 64 G HA2 0.071 4.032 3.960 0.002 0.000 0.321 64 G HA3 0.071 4.032 3.960 0.002 0.000 0.321 64 G C -1.689 173.005 174.900 -0.342 0.000 1.412 64 G CA -0.886 44.121 45.100 -0.154 0.000 0.990 64 G HN 1.058 nan 8.290 nan 0.000 0.637 65 H N -0.217 118.497 119.070 -0.593 0.000 2.871 65 H HA 0.319 4.876 4.556 0.002 0.000 0.355 65 H C 0.833 175.865 175.328 -0.493 0.000 1.092 65 H CA 0.853 56.478 56.048 -0.705 0.000 1.420 65 H CB 1.515 30.671 29.762 -1.010 0.000 1.400 65 H HN 0.618 nan 8.280 nan 0.000 0.604 66 V N 4.803 124.391 119.914 -0.543 0.000 2.694 66 V HA -0.111 4.010 4.120 0.002 0.000 0.306 66 V C 0.146 176.288 176.094 0.080 0.000 1.054 66 V CA 0.716 62.920 62.300 -0.159 0.000 1.161 66 V CB 0.031 31.753 31.823 -0.168 0.000 0.916 66 V HN 1.101 nan 8.190 nan 0.000 0.490 67 D N 3.255 123.741 120.400 0.142 0.000 3.068 67 D HA -0.194 4.447 4.640 0.002 0.000 0.218 67 D C 0.726 177.208 176.300 0.303 0.000 1.145 67 D CA 1.514 55.638 54.000 0.206 0.000 0.896 67 D CB -1.404 39.505 40.800 0.182 0.000 1.105 67 D HN 0.965 nan 8.370 nan 0.000 0.423 68 H N -0.405 118.724 119.070 0.097 0.000 2.539 68 H HA 0.289 4.846 4.556 0.002 0.000 0.269 68 H C 1.784 177.162 175.328 0.083 0.000 0.980 68 H CA 0.513 56.607 56.048 0.076 0.000 1.152 68 H CB 0.740 30.542 29.762 0.067 0.000 1.407 68 H HN 0.361 nan 8.280 nan 0.000 0.564 69 G N 1.426 110.356 108.800 0.217 0.000 2.145 69 G HA2 -0.220 3.741 3.960 0.002 0.000 0.176 69 G HA3 -0.220 3.741 3.960 0.002 0.000 0.176 69 G C 0.900 175.908 174.900 0.181 0.000 1.013 69 G CA 0.062 45.266 45.100 0.174 0.000 0.689 69 G HN 0.291 nan 8.290 nan 0.000 0.506 70 K N -0.401 120.112 120.400 0.188 0.000 2.002 70 K HA -0.053 4.268 4.320 0.002 0.000 0.209 70 K C 2.577 179.282 176.600 0.176 0.000 1.048 70 K CA 1.875 58.268 56.287 0.177 0.000 0.930 70 K CB -0.268 32.344 32.500 0.187 0.000 0.714 70 K HN 0.323 nan 8.250 nan 0.000 0.438 71 T N 0.787 115.463 114.554 0.202 0.000 2.777 71 T HA -0.113 4.238 4.350 0.002 0.000 0.266 71 T C 1.973 176.828 174.700 0.259 0.000 1.040 71 T CA 1.710 63.929 62.100 0.198 0.000 1.141 71 T CB -0.374 68.592 68.868 0.165 0.000 0.868 71 T HN 0.255 nan 8.240 nan 0.000 0.444 72 T N 2.473 117.199 114.554 0.287 0.000 2.720 72 T HA -0.066 4.285 4.350 0.002 0.000 0.268 72 T C 1.885 176.609 174.700 0.039 0.000 1.037 72 T CA 0.977 63.159 62.100 0.137 0.000 1.144 72 T CB -0.475 68.394 68.868 0.000 0.000 0.864 72 T HN 0.142 nan 8.240 nan 0.000 0.444 73 L N 1.018 122.256 121.223 0.023 0.000 2.083 73 L HA -0.052 4.289 4.340 0.002 0.000 0.209 73 L C 2.405 179.193 176.870 -0.136 0.000 1.083 73 L CA 1.792 56.571 54.840 -0.101 0.000 0.752 73 L CB -1.192 40.792 42.059 -0.125 0.000 0.899 73 L HN 0.170 nan 8.230 nan 0.000 0.433 74 T N -0.015 114.500 114.554 -0.065 0.000 2.674 74 T HA -0.155 4.196 4.350 0.002 0.000 0.265 74 T C 1.926 176.528 174.700 -0.163 0.000 1.039 74 T CA 1.528 63.518 62.100 -0.183 0.000 1.150 74 T CB -0.635 68.174 68.868 -0.099 0.000 0.864 74 T HN 0.528 nan 8.240 nan 0.000 0.427 75 A N 1.583 124.378 122.820 -0.040 0.000 1.883 75 A HA 0.097 4.418 4.320 0.002 0.000 0.217 75 A C 2.641 180.162 177.584 -0.106 0.000 1.186 75 A CA 1.956 53.983 52.037 -0.017 0.000 0.624 75 A CB -1.188 17.863 19.000 0.086 0.000 0.822 75 A HN 0.520 nan 8.150 nan 0.000 0.444 76 A N -0.449 122.297 122.820 -0.124 0.000 2.024 76 A HA -0.062 4.259 4.320 0.002 0.000 0.220 76 A C 2.057 179.522 177.584 -0.199 0.000 1.164 76 A CA 1.507 53.447 52.037 -0.161 0.000 0.643 76 A CB -0.571 18.341 19.000 -0.146 0.000 0.806 76 A HN 0.543 nan 8.150 nan 0.000 0.451 77 I N -0.178 120.240 120.570 -0.254 0.000 2.333 77 I HA -0.167 4.004 4.170 0.002 0.000 0.246 77 I C 2.759 178.693 176.117 -0.305 0.000 1.106 77 I CA 1.639 62.718 61.300 -0.368 0.000 1.411 77 I CB -0.524 37.119 38.000 -0.594 0.000 1.082 77 I HN 0.501 nan 8.210 nan 0.000 0.420 78 T N -1.312 113.131 114.554 -0.184 0.000 3.007 78 T HA -0.107 4.244 4.350 0.002 0.000 0.270 78 T C 1.663 176.416 174.700 0.088 0.000 1.107 78 T CA 0.909 63.012 62.100 0.005 0.000 1.118 78 T CB -0.157 68.792 68.868 0.134 0.000 0.889 78 T HN 0.322 nan 8.240 nan 0.000 0.506 79 K N 0.861 121.236 120.400 -0.042 0.000 2.020 79 K HA 0.291 4.612 4.320 0.002 0.000 0.206 79 K C 2.271 178.855 176.600 -0.026 0.000 1.038 79 K CA 0.952 57.198 56.287 -0.067 0.000 0.947 79 K CB -0.287 32.048 32.500 -0.275 0.000 0.744 79 K HN 0.253 nan 8.250 nan 0.000 0.442 80 I N 1.719 122.245 120.570 -0.073 0.000 2.381 80 I HA -0.298 3.873 4.170 0.002 0.000 0.255 80 I C 1.975 178.085 176.117 -0.012 0.000 1.140 80 I CA 1.391 62.661 61.300 -0.050 0.000 1.404 80 I CB -0.270 37.685 38.000 -0.076 0.000 1.075 80 I HN 0.168 nan 8.210 nan 0.000 0.433 81 L N -0.445 120.776 121.223 -0.003 0.000 2.513 81 L HA 0.162 4.503 4.340 0.002 0.000 0.222 81 L C 2.479 179.403 176.870 0.090 0.000 1.096 81 L CA 0.345 55.215 54.840 0.050 0.000 0.857 81 L CB -0.204 41.894 42.059 0.066 0.000 1.026 81 L HN 0.113 nan 8.230 nan 0.000 0.469 82 A N -0.510 122.374 122.820 0.107 0.000 2.132 82 A HA -0.025 4.296 4.320 0.002 0.000 0.213 82 A C 2.028 179.682 177.584 0.118 0.000 1.154 82 A CA 0.563 52.682 52.037 0.137 0.000 0.753 82 A CB 0.005 19.136 19.000 0.219 0.000 0.826 82 A HN 0.212 nan 8.150 nan 0.000 0.469 83 E N 0.168 120.425 120.200 0.094 0.000 2.021 83 E HA -0.074 4.277 4.350 0.002 0.000 0.189 83 E C 2.228 178.861 176.600 0.055 0.000 0.980 83 E CA 1.230 57.673 56.400 0.072 0.000 0.803 83 E CB -1.028 28.698 29.700 0.044 0.000 0.766 83 E HN 0.449 nan 8.360 nan 0.000 0.449 84 G N 1.182 110.011 108.800 0.048 0.000 2.511 84 G HA2 -0.141 3.820 3.960 0.002 0.000 0.216 84 G HA3 -0.141 3.820 3.960 0.002 0.000 0.216 84 G C 1.060 175.989 174.900 0.048 0.000 1.218 84 G CA 1.311 46.437 45.100 0.043 0.000 0.788 84 G HN 0.412 nan 8.290 nan 0.000 0.560 85 G N -1.400 107.436 108.800 0.060 0.000 3.099 85 G HA2 0.462 4.423 3.960 0.002 0.000 0.151 85 G HA3 0.462 4.423 3.960 0.002 0.000 0.151 85 G C 0.327 175.266 174.900 0.065 0.000 1.265 85 G CA 0.201 45.337 45.100 0.060 0.000 0.981 85 G HN 0.752 nan 8.290 nan 0.000 0.601 86 G N -0.499 108.341 108.800 0.067 0.000 4.804 86 G HA2 0.485 4.446 3.960 0.002 0.000 0.310 86 G HA3 0.485 4.446 3.960 0.002 0.000 0.310 86 G C 0.438 175.389 174.900 0.086 0.000 1.389 86 G CA 0.822 45.959 45.100 0.062 0.000 1.106 86 G HN 0.887 nan 8.290 nan 0.000 0.595 87 A N 0.796 123.690 122.820 0.122 0.000 2.412 87 A HA 0.361 4.682 4.320 0.002 0.000 0.253 87 A C 1.108 178.781 177.584 0.148 0.000 1.334 87 A CA -0.387 51.753 52.037 0.171 0.000 0.929 87 A CB -0.413 18.729 19.000 0.236 0.000 0.983 87 A HN 0.424 nan 8.150 nan 0.000 0.508 88 K N 0.860 121.315 120.400 0.090 0.000 4.087 88 K HA -0.202 4.119 4.320 0.002 0.000 0.326 88 K C 0.003 176.630 176.600 0.044 0.000 0.766 88 K CA 0.457 56.759 56.287 0.026 0.000 0.874 88 K CB -0.884 31.601 32.500 -0.025 0.000 1.805 88 K HN 0.660 nan 8.250 nan 0.000 0.371 89 F N 1.609 121.580 119.950 0.036 0.000 2.545 89 F HA 0.172 4.700 4.527 0.001 0.000 0.348 89 F C 0.174 175.988 175.800 0.024 0.000 1.163 89 F CA -0.225 57.789 58.000 0.024 0.000 1.331 89 F CB 0.572 39.576 39.000 0.007 0.000 1.138 89 F HN 0.199 nan 8.300 nan 0.000 0.602 90 K N 3.195 123.835 120.400 0.401 0.000 2.345 90 K HA 0.302 4.623 4.320 0.002 0.000 0.255 90 K C -0.835 176.042 176.600 0.463 0.000 0.934 90 K CA -1.233 55.197 56.287 0.240 0.000 0.801 90 K CB 1.539 34.107 32.500 0.113 0.000 1.137 90 K HN 0.656 nan 8.250 nan 0.000 0.424 91 K N 2.307 122.985 120.400 0.463 0.000 2.258 91 K HA -0.049 4.272 4.320 0.002 0.000 0.264 91 K C 0.908 177.627 176.600 0.197 0.000 1.007 91 K CA 0.282 56.788 56.287 0.365 0.000 0.941 91 K CB 0.171 32.892 32.500 0.368 0.000 0.966 91 K HN 0.471 nan 8.250 nan 0.000 0.480 92 Y N 2.490 122.822 120.300 0.053 0.000 2.062 92 Y HA -0.379 4.172 4.550 0.002 0.000 0.273 92 Y C 1.213 177.136 175.900 0.037 0.000 1.206 92 Y CA 2.732 60.847 58.100 0.026 0.000 1.125 92 Y CB -0.147 38.315 38.460 0.004 0.000 0.951 92 Y HN 0.855 nan 8.280 nan 0.000 0.501 93 E N 0.033 120.210 120.200 -0.038 0.000 2.118 93 E HA -0.196 4.155 4.350 0.002 0.000 0.195 93 E C 2.089 178.621 176.600 -0.114 0.000 0.992 93 E CA 1.458 57.784 56.400 -0.123 0.000 0.804 93 E CB -0.322 29.398 29.700 0.032 0.000 0.741 93 E HN 0.617 nan 8.360 nan 0.000 0.458 94 E N 0.622 120.802 120.200 -0.034 0.000 2.007 94 E HA -0.142 4.209 4.350 0.002 0.000 0.194 94 E C 1.877 178.441 176.600 -0.060 0.000 0.999 94 E CA 1.279 57.667 56.400 -0.021 0.000 0.811 94 E CB -0.261 29.455 29.700 0.027 0.000 0.762 94 E HN 0.255 nan 8.360 nan 0.000 0.450 95 I N 0.696 121.227 120.570 -0.064 0.000 2.127 95 I HA -0.270 3.901 4.170 0.002 0.000 0.241 95 I C 2.205 178.226 176.117 -0.160 0.000 1.075 95 I CA 1.748 63.000 61.300 -0.081 0.000 1.334 95 I CB -0.502 37.468 38.000 -0.050 0.000 1.040 95 I HN 0.223 nan 8.210 nan 0.000 0.405 96 D N 1.158 121.360 120.400 -0.329 0.000 2.228 96 D HA -0.182 4.459 4.640 0.002 0.000 0.203 96 D C 0.797 176.970 176.300 -0.212 0.000 0.988 96 D CA 1.090 54.850 54.000 -0.401 0.000 0.864 96 D CB -0.071 40.213 40.800 -0.860 0.000 0.928 96 D HN 0.226 nan 8.370 nan 0.000 0.469 97 N N 0.379 118.984 118.700 -0.158 0.000 2.806 97 N HA 0.304 5.045 4.740 0.002 0.000 0.315 97 N C -0.794 174.674 175.510 -0.070 0.000 1.738 97 N CA -0.143 52.850 53.050 -0.094 0.000 0.993 97 N CB 0.906 39.350 38.487 -0.071 0.000 1.324 97 N HN 0.126 nan 8.380 nan 0.000 0.493 98 A N 1.506 124.280 122.820 -0.076 0.000 2.609 98 A HA 0.077 4.398 4.320 0.002 0.000 0.232 98 A C -1.939 175.621 177.584 -0.039 0.000 1.041 98 A CA -0.182 51.819 52.037 -0.060 0.000 0.753 98 A CB -0.324 18.624 19.000 -0.087 0.000 0.966 98 A HN 0.160 nan 8.150 nan 0.000 0.510 99 P HA 0.153 nan 4.420 nan 0.000 0.267 99 P C -0.262 177.036 177.300 -0.003 0.000 1.328 99 P CA 0.014 63.113 63.100 -0.001 0.000 0.990 99 P CB 0.158 31.872 31.700 0.023 0.000 1.168 100 E N 3.467 123.655 120.200 -0.019 0.000 2.694 100 E HA -0.095 4.256 4.350 0.002 0.000 0.250 100 E C 0.260 176.851 176.600 -0.016 0.000 0.963 100 E CA 0.370 56.754 56.400 -0.026 0.000 0.949 100 E CB 0.370 30.054 29.700 -0.028 0.000 0.911 100 E HN 0.476 nan 8.360 nan 0.000 0.500 101 E N 4.026 124.216 120.200 -0.016 0.000 2.235 101 E HA 0.546 4.897 4.350 0.002 0.000 0.265 101 E C -0.839 175.747 176.600 -0.023 0.000 0.940 101 E CA -1.077 55.318 56.400 -0.009 0.000 0.819 101 E CB 1.520 31.231 29.700 0.017 0.000 1.206 101 E HN 0.282 nan 8.360 nan 0.000 0.409 102 R N 0.742 121.229 120.500 -0.022 0.000 2.439 102 R HA 0.572 4.913 4.340 0.002 0.000 0.310 102 R C -1.166 175.119 176.300 -0.025 0.000 0.955 102 R CA -0.818 55.268 56.100 -0.024 0.000 0.853 102 R CB 2.040 32.328 30.300 -0.020 0.000 1.171 102 R HN 0.607 nan 8.270 nan 0.000 0.449 103 A N 3.434 126.237 122.820 -0.028 0.000 2.786 103 A HA 0.334 4.655 4.320 0.002 0.000 0.346 103 A C 0.180 177.749 177.584 -0.026 0.000 1.265 103 A CA -0.533 51.487 52.037 -0.029 0.000 0.858 103 A CB -0.032 18.946 19.000 -0.035 0.000 1.118 103 A HN 0.897 nan 8.150 nan 0.000 0.482 104 R N 1.009 121.494 120.500 -0.025 0.000 3.096 104 R HA -0.189 4.152 4.340 0.002 0.000 0.261 104 R C 1.008 177.299 176.300 -0.016 0.000 0.988 104 R CA 0.926 57.011 56.100 -0.026 0.000 0.661 104 R CB -1.617 28.663 30.300 -0.033 0.000 1.274 104 R HN 2.385 nan 8.270 nan 0.000 0.416 105 G N 1.038 109.830 108.800 -0.013 0.000 2.562 105 G HA2 -0.373 3.588 3.960 0.002 0.000 0.241 105 G HA3 -0.373 3.588 3.960 0.002 0.000 0.241 105 G C 0.487 175.393 174.900 0.010 0.000 1.120 105 G CA 0.441 45.539 45.100 -0.004 0.000 0.673 105 G HN 0.490 nan 8.290 nan 0.000 0.519 106 I N 3.050 123.631 120.570 0.018 0.000 2.752 106 I HA 0.134 4.305 4.170 0.002 0.000 0.286 106 I C 0.785 176.896 176.117 -0.011 0.000 1.180 106 I CA 0.386 61.705 61.300 0.032 0.000 1.404 106 I CB 0.359 38.374 38.000 0.025 0.000 1.389 106 I HN 0.078 nan 8.210 nan 0.000 0.549 107 T N 8.154 122.703 114.554 -0.008 0.000 2.851 107 T HA 0.506 4.857 4.350 0.002 0.000 0.298 107 T C 0.109 174.761 174.700 -0.079 0.000 0.977 107 T CA 0.059 62.139 62.100 -0.034 0.000 1.126 107 T CB 0.544 69.401 68.868 -0.018 0.000 0.916 107 T HN 0.331 nan 8.240 nan 0.000 0.529 108 I N 3.478 123.998 120.570 -0.082 0.000 2.560 108 I HA 0.207 4.378 4.170 0.002 0.000 0.283 108 I C -0.739 175.313 176.117 -0.108 0.000 1.115 108 I CA -0.973 60.255 61.300 -0.120 0.000 1.066 108 I CB 1.499 39.421 38.000 -0.130 0.000 1.221 108 I HN 0.482 nan 8.210 nan 0.000 0.450 109 N N 5.581 124.210 118.700 -0.120 0.000 2.406 109 N HA 0.440 5.181 4.740 0.002 0.000 0.269 109 N C -0.342 175.071 175.510 -0.160 0.000 1.210 109 N CA 0.017 53.001 53.050 -0.110 0.000 0.966 109 N CB 0.877 39.306 38.487 -0.096 0.000 1.293 109 N HN 0.636 nan 8.380 nan 0.000 0.491 110 A N 1.178 123.915 122.820 -0.138 0.000 2.356 110 A HA 0.808 5.129 4.320 0.002 0.000 0.310 110 A C -0.573 176.911 177.584 -0.166 0.000 1.075 110 A CA -0.883 51.027 52.037 -0.212 0.000 0.746 110 A CB 1.130 19.992 19.000 -0.229 0.000 1.221 110 A HN 0.542 nan 8.150 nan 0.000 0.443 111 A N 2.842 125.538 122.820 -0.208 0.000 2.252 111 A HA 0.632 4.953 4.320 0.002 0.000 0.309 111 A C -0.352 177.129 177.584 -0.172 0.000 1.285 111 A CA -0.393 51.575 52.037 -0.116 0.000 0.900 111 A CB 0.059 19.017 19.000 -0.071 0.000 1.157 111 A HN 0.844 nan 8.150 nan 0.000 0.536 112 H N 1.418 120.503 119.070 0.025 0.000 2.463 112 H HA 0.573 5.130 4.556 0.001 0.000 0.332 112 H C -0.360 175.010 175.328 0.070 0.000 1.127 112 H CA -0.053 56.028 56.048 0.054 0.000 1.238 112 H CB 1.873 31.654 29.762 0.031 0.000 1.478 112 H HN 0.691 nan 8.280 nan 0.000 0.499 113 V N 0.419 120.461 119.914 0.214 0.000 2.932 113 V HA 0.497 4.618 4.120 0.002 0.000 0.307 113 V C -0.674 175.521 176.094 0.168 0.000 1.147 113 V CA -0.973 61.432 62.300 0.175 0.000 0.951 113 V CB 2.707 34.614 31.823 0.141 0.000 1.031 113 V HN 0.731 nan 8.190 nan 0.000 0.426 114 E N 3.113 123.407 120.200 0.157 0.000 2.212 114 E HA 0.778 5.129 4.350 0.002 0.000 0.268 114 E C -1.788 174.933 176.600 0.201 0.000 0.902 114 E CA -0.644 55.809 56.400 0.087 0.000 0.779 114 E CB 2.610 32.442 29.700 0.220 0.000 1.172 114 E HN 0.931 nan 8.360 nan 0.000 0.409 115 Y N -1.981 118.418 120.300 0.165 0.000 2.592 115 Y HA 0.620 5.171 4.550 0.001 0.000 0.334 115 Y C -1.170 174.874 175.900 0.240 0.000 1.136 115 Y CA -1.090 57.120 58.100 0.183 0.000 1.042 115 Y CB 1.133 39.669 38.460 0.127 0.000 1.325 115 Y HN 0.252 nan 8.280 nan 0.000 0.457 116 S N 1.064 117.026 115.700 0.436 0.000 2.542 116 S HA 0.762 5.233 4.470 0.002 0.000 0.293 116 S C -0.700 174.086 174.600 0.310 0.000 1.089 116 S CA -0.626 57.770 58.200 0.327 0.000 0.961 116 S CB 1.835 65.182 63.200 0.245 0.000 1.062 116 S HN 0.930 nan 8.310 nan 0.000 0.483 117 T N -0.997 113.714 114.554 0.261 0.000 2.918 117 T HA 0.673 5.024 4.350 0.002 0.000 0.286 117 T C 1.260 176.035 174.700 0.125 0.000 1.026 117 T CA -0.423 61.811 62.100 0.224 0.000 1.031 117 T CB 1.414 70.466 68.868 0.307 0.000 1.046 117 T HN 0.575 nan 8.240 nan 0.000 0.479 118 A N 1.423 124.304 122.820 0.101 0.000 2.104 118 A HA 0.055 4.376 4.320 0.002 0.000 0.223 118 A C 2.273 179.887 177.584 0.051 0.000 1.164 118 A CA 2.027 54.105 52.037 0.067 0.000 0.659 118 A CB -1.199 17.836 19.000 0.058 0.000 0.808 118 A HN 1.308 nan 8.150 nan 0.000 0.465 119 A N -2.008 120.846 122.820 0.058 0.000 2.197 119 A HA 0.468 4.789 4.320 0.002 0.000 0.210 119 A C 1.019 178.592 177.584 -0.019 0.000 1.180 119 A CA 0.179 52.236 52.037 0.032 0.000 0.846 119 A CB 0.358 19.391 19.000 0.054 0.000 0.884 119 A HN 0.460 nan 8.150 nan 0.000 0.487 120 R N -1.861 118.597 120.500 -0.070 0.000 2.716 120 R HA 0.396 4.737 4.340 0.002 0.000 0.271 120 R C -1.584 174.521 176.300 -0.326 0.000 1.028 120 R CA -0.801 55.141 56.100 -0.264 0.000 0.883 120 R CB 0.928 30.890 30.300 -0.562 0.000 1.250 120 R HN 0.398 nan 8.270 nan 0.000 0.465 121 H N 0.600 119.414 119.070 -0.428 0.000 2.472 121 H HA 0.495 5.052 4.556 0.001 0.000 0.338 121 H C -1.500 173.549 175.328 -0.464 0.000 1.133 121 H CA -0.342 55.548 56.048 -0.263 0.000 1.216 121 H CB 0.736 30.479 29.762 -0.031 0.000 1.497 121 H HN 0.371 nan 8.280 nan 0.000 0.500 122 Y N 1.979 121.828 120.300 -0.752 0.000 2.425 122 Y HA 0.559 5.110 4.550 0.001 0.000 0.344 122 Y C -0.324 175.136 175.900 -0.734 0.000 0.969 122 Y CA -0.974 56.670 58.100 -0.761 0.000 1.052 122 Y CB 2.098 40.063 38.460 -0.826 0.000 1.215 122 Y HN 0.843 nan 8.280 nan 0.000 0.451 123 A N 2.721 125.416 122.820 -0.208 0.000 2.540 123 A HA 0.334 4.655 4.320 0.002 0.000 0.340 123 A C -1.084 176.523 177.584 0.038 0.000 1.424 123 A CA -0.407 51.640 52.037 0.017 0.000 0.940 123 A CB -0.724 18.412 19.000 0.227 0.000 1.149 123 A HN 0.919 nan 8.150 nan 0.000 0.505 124 H N 1.464 120.487 119.070 -0.079 0.000 2.527 124 H HA 0.562 5.119 4.556 0.002 0.000 0.321 124 H C 0.084 175.425 175.328 0.022 0.000 1.087 124 H CA 0.350 56.400 56.048 0.003 0.000 1.337 124 H CB 0.990 30.843 29.762 0.151 0.000 1.440 124 H HN 0.491 nan 8.280 nan 0.000 0.490 125 T N 3.472 118.058 114.554 0.054 0.000 2.841 125 T HA 0.256 4.607 4.350 0.002 0.000 0.283 125 T C -1.343 173.352 174.700 -0.008 0.000 1.000 125 T CA -0.855 61.183 62.100 -0.104 0.000 0.977 125 T CB 1.234 69.885 68.868 -0.361 0.000 0.979 125 T HN 0.768 nan 8.240 nan 0.000 0.446 126 D N 2.490 122.873 120.400 -0.029 0.000 2.787 126 D HA 0.557 5.198 4.640 0.002 0.000 0.246 126 D C -1.078 175.120 176.300 -0.169 0.000 1.150 126 D CA -0.355 53.667 54.000 0.037 0.000 0.864 126 D CB 1.280 42.169 40.800 0.149 0.000 1.481 126 D HN 0.705 nan 8.370 nan 0.000 0.509 127 C N 4.999 124.100 119.300 -0.332 0.000 2.417 127 C HA 0.475 4.936 4.460 0.002 0.000 0.324 127 C C -1.249 173.645 174.990 -0.159 0.000 1.240 127 C CA -1.223 57.485 59.018 -0.517 0.000 1.632 127 C CB 1.663 28.684 27.740 -1.198 0.000 2.241 127 C HN 0.648 nan 8.230 nan 0.000 0.499 128 P HA 0.003 nan 4.420 nan 0.000 0.208 128 P C 0.659 178.005 177.300 0.078 0.000 1.195 128 P CA 1.280 64.379 63.100 -0.002 0.000 0.927 128 P CB 0.040 31.715 31.700 -0.042 0.000 0.778 129 G N -2.882 105.944 108.800 0.043 0.000 2.462 129 G HA2 0.149 4.110 3.960 0.002 0.000 0.319 129 G HA3 0.149 4.110 3.960 0.002 0.000 0.319 129 G C 0.286 175.307 174.900 0.201 0.000 1.171 129 G CA -0.052 45.109 45.100 0.101 0.000 0.920 129 G HN 0.185 nan 8.290 nan 0.000 0.499 130 H N 1.262 120.402 119.070 0.116 0.000 2.353 130 H HA -0.176 4.381 4.556 0.002 0.000 0.298 130 H C 2.579 177.995 175.328 0.148 0.000 1.103 130 H CA 2.769 58.927 56.048 0.183 0.000 1.293 130 H CB -0.082 29.700 29.762 0.032 0.000 1.372 130 H HN 0.473 nan 8.280 nan 0.000 0.501 131 A N 0.517 123.333 122.820 -0.006 0.000 1.948 131 A HA -0.220 4.101 4.320 0.002 0.000 0.220 131 A C 2.145 179.606 177.584 -0.205 0.000 1.177 131 A CA 1.932 53.892 52.037 -0.128 0.000 0.636 131 A CB -0.461 18.510 19.000 -0.048 0.000 0.815 131 A HN 0.623 nan 8.150 nan 0.000 0.449 132 D N -1.245 119.053 120.400 -0.170 0.000 2.097 132 D HA -0.160 4.481 4.640 0.002 0.000 0.195 132 D C 1.756 177.857 176.300 -0.332 0.000 0.989 132 D CA 1.558 55.395 54.000 -0.273 0.000 0.827 132 D CB -0.416 40.189 40.800 -0.324 0.000 0.966 132 D HN 0.647 nan 8.370 nan 0.000 0.456 133 Y N 1.328 121.471 120.300 -0.261 0.000 2.145 133 Y HA -0.193 4.358 4.550 0.001 0.000 0.286 133 Y C 2.678 178.371 175.900 -0.345 0.000 1.145 133 Y CA 0.538 58.430 58.100 -0.348 0.000 1.148 133 Y CB -0.645 37.472 38.460 -0.571 0.000 0.981 133 Y HN -0.194 nan 8.280 nan 0.000 0.507 134 V N 0.562 120.345 119.914 -0.219 0.000 2.233 134 V HA -0.360 3.761 4.120 0.002 0.000 0.247 134 V C 2.116 178.083 176.094 -0.212 0.000 1.050 134 V CA 2.233 64.399 62.300 -0.224 0.000 1.010 134 V CB -0.668 30.986 31.823 -0.282 0.000 0.637 134 V HN 0.396 nan 8.190 nan 0.000 0.444 135 K N 0.242 120.452 120.400 -0.317 0.000 2.057 135 K HA -0.221 4.100 4.320 0.002 0.000 0.207 135 K C 2.097 178.553 176.600 -0.241 0.000 1.049 135 K CA 1.801 57.857 56.287 -0.385 0.000 0.931 135 K CB -0.437 31.698 32.500 -0.608 0.000 0.714 135 K HN 0.462 nan 8.250 nan 0.000 0.440 136 N N 1.175 119.742 118.700 -0.223 0.000 2.084 136 N HA -0.127 4.614 4.740 0.002 0.000 0.190 136 N C 1.756 177.196 175.510 -0.116 0.000 1.030 136 N CA 1.511 54.460 53.050 -0.168 0.000 0.849 136 N CB -0.011 38.352 38.487 -0.206 0.000 1.012 136 N HN 0.099 nan 8.380 nan 0.000 0.423 137 M N -0.416 119.120 119.600 -0.107 0.000 2.175 137 M HA -0.037 4.444 4.480 0.002 0.000 0.264 137 M C 1.901 178.166 176.300 -0.058 0.000 1.063 137 M CA 1.045 56.305 55.300 -0.067 0.000 1.119 137 M CB -0.195 32.370 32.600 -0.058 0.000 1.377 137 M HN 0.211 nan 8.290 nan 0.000 0.415 138 I N 0.023 120.548 120.570 -0.074 0.000 2.315 138 I HA -0.241 3.930 4.170 0.002 0.000 0.248 138 I C 2.516 178.583 176.117 -0.084 0.000 1.117 138 I CA 1.750 63.011 61.300 -0.066 0.000 1.404 138 I CB -0.594 37.374 38.000 -0.053 0.000 1.071 138 I HN 0.427 nan 8.210 nan 0.000 0.419 139 T N -2.116 112.386 114.554 -0.086 0.000 3.067 139 T HA 0.159 4.510 4.350 0.002 0.000 0.257 139 T C 1.612 176.275 174.700 -0.060 0.000 1.105 139 T CA 0.496 62.548 62.100 -0.080 0.000 1.104 139 T CB 0.101 68.924 68.868 -0.075 0.000 0.925 139 T HN 0.507 nan 8.240 nan 0.000 0.498 140 G N 1.017 109.786 108.800 -0.052 0.000 2.225 140 G HA2 -0.315 3.646 3.960 0.002 0.000 0.267 140 G HA3 -0.315 3.646 3.960 0.002 0.000 0.267 140 G C 0.763 175.648 174.900 -0.024 0.000 1.024 140 G CA 0.672 45.753 45.100 -0.031 0.000 0.784 140 G HN 0.522 nan 8.290 nan 0.000 0.507 141 T N -0.369 114.165 114.554 -0.034 0.000 2.759 141 T HA 0.188 4.539 4.350 0.002 0.000 0.269 141 T C 1.488 176.192 174.700 0.006 0.000 1.042 141 T CA 1.982 64.069 62.100 -0.021 0.000 1.140 141 T CB 0.025 68.874 68.868 -0.031 0.000 0.864 141 T HN 1.615 nan 8.240 nan 0.000 0.455 142 A N 2.085 124.914 122.820 0.014 0.000 2.431 142 A HA 0.617 4.938 4.320 0.002 0.000 0.318 142 A C -2.769 174.834 177.584 0.032 0.000 1.330 142 A CA -1.751 50.319 52.037 0.055 0.000 0.804 142 A CB 0.655 19.720 19.000 0.109 0.000 1.135 142 A HN 0.105 nan 8.150 nan 0.000 0.483 143 P HA 0.245 nan 4.420 nan 0.000 0.265 143 P C -0.899 176.416 177.300 0.024 0.000 1.187 143 P CA 0.451 63.568 63.100 0.028 0.000 0.766 143 P CB 0.421 32.142 31.700 0.035 0.000 0.820 144 L N 3.028 124.263 121.223 0.018 0.000 2.381 144 L HA 0.323 4.663 4.340 0.002 0.000 0.274 144 L C 0.565 177.451 176.870 0.026 0.000 0.988 144 L CA -0.421 54.425 54.840 0.010 0.000 0.824 144 L CB 2.136 44.196 42.059 0.003 0.000 1.263 144 L HN 0.308 nan 8.230 nan 0.000 0.410 145 D N 1.872 122.285 120.400 0.021 0.000 2.366 145 D HA 0.200 4.841 4.640 0.002 0.000 0.205 145 D C 0.743 177.089 176.300 0.076 0.000 1.022 145 D CA 0.474 54.502 54.000 0.047 0.000 0.868 145 D CB 1.536 42.351 40.800 0.025 0.000 0.953 145 D HN 0.665 nan 8.370 nan 0.000 0.514 146 G N -0.709 108.119 108.800 0.047 0.000 2.623 146 G HA2 0.466 4.427 3.960 0.002 0.000 0.290 146 G HA3 0.466 4.427 3.960 0.002 0.000 0.290 146 G C -1.558 173.342 174.900 0.001 0.000 1.437 146 G CA -0.419 44.717 45.100 0.061 0.000 0.798 146 G HN 0.143 nan 8.290 nan 0.000 0.488 147 C N -0.198 119.099 119.300 -0.004 0.000 2.802 147 C HA 0.692 5.153 4.460 0.002 0.000 0.307 147 C C -0.195 174.763 174.990 -0.054 0.000 1.222 147 C CA -0.511 58.474 59.018 -0.056 0.000 1.580 147 C CB 1.229 28.927 27.740 -0.069 0.000 2.119 147 C HN 0.605 nan 8.230 nan 0.000 0.479 148 I N 3.099 123.626 120.570 -0.072 0.000 2.371 148 I HA 0.242 4.413 4.170 0.002 0.000 0.282 148 I C -0.523 175.582 176.117 -0.019 0.000 1.031 148 I CA -0.308 60.971 61.300 -0.035 0.000 1.180 148 I CB 0.885 38.867 38.000 -0.030 0.000 1.336 148 I HN 0.385 nan 8.210 nan 0.000 0.467 149 L N 8.781 129.992 121.223 -0.020 0.000 2.315 149 L HA 0.344 4.685 4.340 0.002 0.000 0.283 149 L C -0.306 176.593 176.870 0.049 0.000 1.089 149 L CA 0.104 54.934 54.840 -0.018 0.000 0.833 149 L CB 1.007 43.029 42.059 -0.061 0.000 1.170 149 L HN 0.252 nan 8.230 nan 0.000 0.442 150 V N 6.209 126.168 119.914 0.074 0.000 2.407 150 V HA 0.481 4.602 4.120 0.002 0.000 0.278 150 V C -0.226 175.962 176.094 0.157 0.000 1.037 150 V CA -0.562 61.829 62.300 0.151 0.000 0.900 150 V CB 1.486 33.417 31.823 0.180 0.000 0.983 150 V HN 0.521 nan 8.190 nan 0.000 0.459 151 V N 4.050 124.046 119.914 0.137 0.000 2.482 151 V HA 0.571 4.692 4.120 0.002 0.000 0.295 151 V C 0.395 176.479 176.094 -0.017 0.000 1.026 151 V CA -0.826 61.570 62.300 0.160 0.000 0.856 151 V CB 1.728 33.586 31.823 0.059 0.000 1.001 151 V HN 0.991 nan 8.190 nan 0.000 0.424 152 A N 3.613 126.285 122.820 -0.246 0.000 2.515 152 A HA 0.529 4.850 4.320 0.002 0.000 0.263 152 A C 1.559 178.972 177.584 -0.286 0.000 1.096 152 A CA 0.525 52.321 52.037 -0.403 0.000 0.769 152 A CB 0.416 18.937 19.000 -0.799 0.000 1.040 152 A HN 1.497 nan 8.150 nan 0.000 0.505 153 A N 2.958 125.659 122.820 -0.197 0.000 2.125 153 A HA -0.153 4.168 4.320 0.002 0.000 0.219 153 A C 1.776 179.276 177.584 -0.140 0.000 1.156 153 A CA 1.574 53.518 52.037 -0.154 0.000 0.671 153 A CB -0.464 18.449 19.000 -0.144 0.000 0.794 153 A HN 0.973 nan 8.150 nan 0.000 0.459 154 N N -1.177 117.428 118.700 -0.159 0.000 2.405 154 N HA -0.032 4.709 4.740 0.002 0.000 0.175 154 N C 0.634 176.060 175.510 -0.139 0.000 1.051 154 N CA 1.252 54.225 53.050 -0.128 0.000 0.899 154 N CB -0.171 38.248 38.487 -0.113 0.000 1.000 154 N HN 0.304 nan 8.380 nan 0.000 0.451 155 D N -0.231 120.044 120.400 -0.208 0.000 2.324 155 D HA 0.239 4.880 4.640 0.002 0.000 0.212 155 D C 0.805 177.021 176.300 -0.139 0.000 0.984 155 D CA 1.283 55.165 54.000 -0.196 0.000 0.885 155 D CB 0.490 41.090 40.800 -0.333 0.000 0.996 155 D HN 0.449 nan 8.370 nan 0.000 0.505 156 G N 0.364 109.078 108.800 -0.144 0.000 2.796 156 G HA2 -0.218 3.743 3.960 0.002 0.000 0.226 156 G HA3 -0.218 3.743 3.960 0.002 0.000 0.226 156 G C -2.438 172.459 174.900 -0.005 0.000 1.381 156 G CA -0.884 44.174 45.100 -0.070 0.000 0.867 156 G HN 0.051 nan 8.290 nan 0.000 0.552 157 P HA 0.293 nan 4.420 nan 0.000 0.264 157 P C 0.229 177.510 177.300 -0.031 0.000 1.193 157 P CA 0.409 63.516 63.100 0.012 0.000 0.763 157 P CB 0.460 32.166 31.700 0.009 0.000 0.810 158 M N 5.237 124.786 119.600 -0.086 0.000 2.821 158 M HA 0.341 4.822 4.480 0.002 0.000 0.304 158 M C -1.631 174.588 176.300 -0.134 0.000 1.233 158 M CA -2.699 52.458 55.300 -0.240 0.000 0.851 158 M CB 0.469 32.610 32.600 -0.765 0.000 1.723 158 M HN 0.034 nan 8.290 nan 0.000 0.493 159 P HA -0.197 nan 4.420 nan 0.000 0.217 159 P C 1.061 178.310 177.300 -0.087 0.000 1.162 159 P CA 1.901 64.981 63.100 -0.033 0.000 0.901 159 P CB 0.138 31.830 31.700 -0.014 0.000 0.793 160 Q N -1.624 118.135 119.800 -0.069 0.000 2.167 160 Q HA -0.104 4.237 4.340 0.002 0.000 0.202 160 Q C 2.047 177.736 176.000 -0.518 0.000 0.970 160 Q CA 1.663 57.187 55.803 -0.465 0.000 0.855 160 Q CB -0.746 27.527 28.738 -0.775 0.000 0.911 160 Q HN 0.293 nan 8.270 nan 0.000 0.438 161 T N 0.741 115.121 114.554 -0.290 0.000 2.684 161 T HA -0.171 4.180 4.350 0.002 0.000 0.267 161 T C 1.670 176.227 174.700 -0.239 0.000 1.036 161 T CA 1.357 63.312 62.100 -0.242 0.000 1.148 161 T CB -0.136 68.661 68.868 -0.119 0.000 0.863 161 T HN 0.292 nan 8.240 nan 0.000 0.436 162 R N 0.698 121.075 120.500 -0.205 0.000 2.073 162 R HA 0.028 4.369 4.340 0.002 0.000 0.229 162 R C 2.583 178.660 176.300 -0.371 0.000 1.120 162 R CA 1.134 57.056 56.100 -0.296 0.000 0.967 162 R CB -0.206 30.074 30.300 -0.033 0.000 0.862 162 R HN 0.484 nan 8.270 nan 0.000 0.436 163 E N 0.293 120.398 120.200 -0.158 0.000 2.110 163 E HA -0.186 4.165 4.350 0.002 0.000 0.193 163 E C 1.642 178.278 176.600 0.060 0.000 0.988 163 E CA 1.127 57.522 56.400 -0.009 0.000 0.804 163 E CB 0.090 29.870 29.700 0.133 0.000 0.745 163 E HN 0.560 nan 8.360 nan 0.000 0.458 164 H N -0.277 118.720 119.070 -0.122 0.000 2.395 164 H HA -0.034 4.523 4.556 0.002 0.000 0.299 164 H C 2.306 177.528 175.328 -0.177 0.000 1.070 164 H CA 0.661 56.623 56.048 -0.142 0.000 1.356 164 H CB 0.226 29.863 29.762 -0.208 0.000 1.401 164 H HN 0.166 nan 8.280 nan 0.000 0.524 165 L N 0.328 121.447 121.223 -0.174 0.000 2.083 165 L HA -0.190 4.151 4.340 0.002 0.000 0.209 165 L C 2.443 179.225 176.870 -0.148 0.000 1.083 165 L CA 0.466 55.165 54.840 -0.234 0.000 0.752 165 L CB -0.165 41.612 42.059 -0.470 0.000 0.899 165 L HN 0.246 nan 8.230 nan 0.000 0.433 166 L N -0.202 120.830 121.223 -0.320 0.000 2.027 166 L HA -0.186 4.155 4.340 0.002 0.000 0.206 166 L C 2.306 179.232 176.870 0.094 0.000 1.074 166 L CA 1.681 56.532 54.840 0.018 0.000 0.745 166 L CB -0.436 41.690 42.059 0.110 0.000 0.898 166 L HN 0.081 nan 8.230 nan 0.000 0.433 167 L N -0.586 120.670 121.223 0.055 0.000 2.012 167 L HA -0.214 4.127 4.340 0.002 0.000 0.210 167 L C 2.693 179.600 176.870 0.061 0.000 1.073 167 L CA 1.309 56.182 54.840 0.055 0.000 0.748 167 L CB -0.951 41.124 42.059 0.027 0.000 0.891 167 L HN 0.392 nan 8.230 nan 0.000 0.431 168 A N 0.020 122.880 122.820 0.066 0.000 1.892 168 A HA -0.296 4.025 4.320 0.002 0.000 0.218 168 A C 2.343 180.029 177.584 0.170 0.000 1.188 168 A CA 2.168 54.267 52.037 0.103 0.000 0.631 168 A CB -0.541 18.519 19.000 0.101 0.000 0.822 168 A HN 0.280 nan 8.150 nan 0.000 0.447 169 R N -0.104 120.524 120.500 0.214 0.000 2.075 169 R HA -0.086 4.255 4.340 0.002 0.000 0.232 169 R C 2.266 178.611 176.300 0.076 0.000 1.126 169 R CA 1.949 58.125 56.100 0.127 0.000 0.963 169 R CB -0.546 29.816 30.300 0.104 0.000 0.858 169 R HN 0.720 nan 8.270 nan 0.000 0.435 170 Q N -0.159 119.695 119.800 0.091 0.000 2.291 170 Q HA -0.063 4.278 4.340 0.002 0.000 0.205 170 Q C 1.571 177.607 176.000 0.059 0.000 0.970 170 Q CA 1.461 57.309 55.803 0.074 0.000 0.876 170 Q CB -0.062 28.726 28.738 0.083 0.000 0.935 170 Q HN 0.580 nan 8.270 nan 0.000 0.455 171 I N -4.814 115.790 120.570 0.056 0.000 3.875 171 I HA 0.401 4.572 4.170 0.002 0.000 0.329 171 I C 0.948 177.092 176.117 0.045 0.000 1.295 171 I CA 0.503 61.829 61.300 0.044 0.000 1.129 171 I CB 0.291 38.310 38.000 0.031 0.000 1.008 171 I HN 0.144 nan 8.210 nan 0.000 0.413 172 G N 1.364 110.192 108.800 0.047 0.000 2.176 172 G HA2 -0.221 3.740 3.960 0.002 0.000 0.232 172 G HA3 -0.221 3.740 3.960 0.002 0.000 0.232 172 G C 0.194 175.123 174.900 0.048 0.000 0.986 172 G CA 0.022 45.144 45.100 0.036 0.000 0.643 172 G HN 0.258 nan 8.290 nan 0.000 0.522 173 V N 1.211 121.177 119.914 0.086 0.000 2.493 173 V HA 0.220 4.340 4.120 0.002 0.000 0.292 173 V C 1.278 177.471 176.094 0.165 0.000 1.016 173 V CA 1.382 63.760 62.300 0.129 0.000 1.097 173 V CB 1.058 32.973 31.823 0.153 0.000 0.947 173 V HN 0.531 nan 8.190 nan 0.000 0.479 174 E N 2.982 123.211 120.200 0.047 0.000 2.489 174 E HA 0.169 4.520 4.350 0.002 0.000 0.204 174 E C -0.167 176.207 176.600 -0.377 0.000 1.006 174 E CA 0.051 56.339 56.400 -0.187 0.000 0.936 174 E CB 0.468 29.937 29.700 -0.385 0.000 1.002 174 E HN 0.745 nan 8.360 nan 0.000 0.488 175 H N 0.043 119.254 119.070 0.236 0.000 2.782 175 H HA 0.414 4.971 4.556 0.002 0.000 0.347 175 H C -0.921 174.486 175.328 0.131 0.000 1.038 175 H CA -0.531 55.612 56.048 0.158 0.000 1.255 175 H CB 1.919 31.645 29.762 -0.060 0.000 1.623 175 H HN -0.172 nan 8.280 nan 0.000 0.525 176 V N 2.902 122.962 119.914 0.243 0.000 2.876 176 V HA 0.389 4.510 4.120 0.002 0.000 0.312 176 V C -0.162 176.004 176.094 0.120 0.000 1.085 176 V CA -0.974 61.347 62.300 0.034 0.000 0.945 176 V CB 2.632 34.261 31.823 -0.323 0.000 1.017 176 V HN 0.599 nan 8.190 nan 0.000 0.428 177 V N 1.791 121.732 119.914 0.045 0.000 2.604 177 V HA 0.856 4.977 4.120 0.002 0.000 0.305 177 V C -0.684 175.404 176.094 -0.010 0.000 1.043 177 V CA -0.659 61.645 62.300 0.006 0.000 0.888 177 V CB 1.715 33.560 31.823 0.037 0.000 0.995 177 V HN 0.516 nan 8.190 nan 0.000 0.429 178 V N 5.010 124.913 119.914 -0.019 0.000 2.483 178 V HA 0.446 4.567 4.120 0.002 0.000 0.295 178 V C -0.965 175.179 176.094 0.083 0.000 1.035 178 V CA -0.488 61.819 62.300 0.011 0.000 0.896 178 V CB 1.583 33.388 31.823 -0.030 0.000 0.986 178 V HN 0.928 nan 8.190 nan 0.000 0.447 179 Y N 4.235 124.516 120.300 -0.032 0.000 2.388 179 Y HA 0.568 5.119 4.550 0.001 0.000 0.328 179 Y C -0.263 175.625 175.900 -0.019 0.000 0.963 179 Y CA -0.821 57.265 58.100 -0.024 0.000 1.240 179 Y CB 1.549 40.002 38.460 -0.012 0.000 1.118 179 Y HN 0.412 nan 8.280 nan 0.000 0.484 180 V N 6.886 126.566 119.914 -0.390 0.000 2.405 180 V HA 0.113 4.234 4.120 0.002 0.000 0.264 180 V C 0.203 175.958 176.094 -0.565 0.000 1.048 180 V CA -0.235 61.867 62.300 -0.330 0.000 0.966 180 V CB 0.216 31.896 31.823 -0.237 0.000 1.015 180 V HN 0.766 nan 8.190 nan 0.000 0.477 181 N N 3.371 121.868 118.700 -0.338 0.000 2.478 181 N HA 0.339 5.080 4.740 0.002 0.000 0.275 181 N C 0.190 175.602 175.510 -0.162 0.000 1.221 181 N CA -0.616 52.289 53.050 -0.241 0.000 0.979 181 N CB 0.554 39.073 38.487 0.052 0.000 1.202 181 N HN 0.575 nan 8.380 nan 0.000 0.564 182 K N -0.879 119.466 120.400 -0.092 0.000 3.077 182 K HA -0.213 4.108 4.320 0.002 0.000 0.264 182 K C 0.154 176.693 176.600 -0.102 0.000 1.008 182 K CA 0.542 56.779 56.287 -0.084 0.000 0.740 182 K CB -1.918 30.527 32.500 -0.091 0.000 1.273 182 K HN 0.520 nan 8.250 nan 0.000 0.477 183 A N 1.080 123.831 122.820 -0.115 0.000 2.168 183 A HA -0.160 4.161 4.320 0.002 0.000 0.215 183 A C 1.861 179.400 177.584 -0.075 0.000 1.152 183 A CA 1.497 53.469 52.037 -0.107 0.000 0.716 183 A CB -0.124 18.803 19.000 -0.122 0.000 0.794 183 A HN 0.617 nan 8.150 nan 0.000 0.465 184 D N -0.145 120.217 120.400 -0.064 0.000 2.249 184 D HA 0.083 4.724 4.640 0.002 0.000 0.205 184 D C 1.569 177.839 176.300 -0.049 0.000 0.962 184 D CA 1.038 55.008 54.000 -0.050 0.000 0.860 184 D CB -0.264 40.511 40.800 -0.041 0.000 0.955 184 D HN 0.349 nan 8.370 nan 0.000 0.505 185 A N 0.705 123.491 122.820 -0.057 0.000 2.178 185 A HA 0.241 4.562 4.320 0.002 0.000 0.211 185 A C 1.059 178.609 177.584 -0.056 0.000 1.157 185 A CA -0.046 51.958 52.037 -0.054 0.000 0.780 185 A CB 0.126 19.090 19.000 -0.060 0.000 0.828 185 A HN 0.125 nan 8.150 nan 0.000 0.476 186 V N 0.771 120.648 119.914 -0.062 0.000 2.439 186 V HA 0.191 4.312 4.120 0.002 0.000 0.282 186 V C 0.641 176.705 176.094 -0.050 0.000 1.039 186 V CA -0.323 61.941 62.300 -0.060 0.000 0.913 186 V CB 1.384 33.164 31.823 -0.071 0.000 0.983 186 V HN 0.540 nan 8.190 nan 0.000 0.460 187 Q N 1.530 121.304 119.800 -0.043 0.000 2.063 187 Q HA 0.085 4.426 4.340 0.002 0.000 0.194 187 Q C 0.930 176.908 176.000 -0.036 0.000 0.974 187 Q CA 0.752 56.533 55.803 -0.037 0.000 0.827 187 Q CB -0.057 28.662 28.738 -0.032 0.000 0.902 187 Q HN 0.777 nan 8.270 nan 0.000 0.462 188 D N -0.122 120.257 120.400 -0.036 0.000 2.414 188 D HA -0.015 4.626 4.640 0.002 0.000 0.242 188 D C 0.636 176.913 176.300 -0.038 0.000 1.129 188 D CA 0.325 54.304 54.000 -0.034 0.000 0.885 188 D CB 1.126 41.907 40.800 -0.031 0.000 1.198 188 D HN 0.244 nan 8.370 nan 0.000 0.437 189 S N 2.383 118.062 115.700 -0.035 0.000 2.489 189 S HA -0.070 4.401 4.470 0.002 0.000 0.228 189 S C 1.352 175.930 174.600 -0.037 0.000 0.995 189 S CA 0.387 58.564 58.200 -0.038 0.000 0.934 189 S CB -0.013 63.167 63.200 -0.033 0.000 0.771 189 S HN 0.563 nan 8.310 nan 0.000 0.522 190 E N 0.949 121.129 120.200 -0.033 0.000 2.072 190 E HA -0.100 4.251 4.350 0.002 0.000 0.191 190 E C 1.921 178.500 176.600 -0.036 0.000 0.985 190 E CA 1.312 57.694 56.400 -0.031 0.000 0.801 190 E CB -0.305 29.379 29.700 -0.026 0.000 0.750 190 E HN 0.548 nan 8.360 nan 0.000 0.452 191 M N 0.934 120.510 119.600 -0.040 0.000 2.082 191 M HA -0.201 4.280 4.480 0.002 0.000 0.258 191 M C 2.076 178.344 176.300 -0.053 0.000 1.069 191 M CA 1.580 56.852 55.300 -0.046 0.000 1.102 191 M CB -0.282 32.288 32.600 -0.050 0.000 1.336 191 M HN -0.044 nan 8.290 nan 0.000 0.404 192 V N 0.677 120.557 119.914 -0.057 0.000 2.223 192 V HA -0.303 3.818 4.120 0.002 0.000 0.244 192 V C 2.233 178.292 176.094 -0.057 0.000 1.045 192 V CA 2.473 64.733 62.300 -0.066 0.000 1.000 192 V CB -1.155 30.625 31.823 -0.070 0.000 0.635 192 V HN 0.556 nan 8.190 nan 0.000 0.445 193 E N 0.085 120.257 120.200 -0.047 0.000 2.130 193 E HA -0.239 4.112 4.350 0.002 0.000 0.196 193 E C 2.198 178.777 176.600 -0.034 0.000 0.998 193 E CA 1.426 57.803 56.400 -0.039 0.000 0.806 193 E CB -0.299 29.382 29.700 -0.031 0.000 0.738 193 E HN 0.520 nan 8.360 nan 0.000 0.459 194 L N 0.490 121.693 121.223 -0.034 0.000 2.093 194 L HA -0.156 4.185 4.340 0.002 0.000 0.208 194 L C 2.475 179.327 176.870 -0.031 0.000 1.085 194 L CA 0.630 55.453 54.840 -0.029 0.000 0.755 194 L CB -0.324 41.718 42.059 -0.029 0.000 0.904 194 L HN 0.041 nan 8.230 nan 0.000 0.435 195 V N -0.237 119.652 119.914 -0.041 0.000 2.427 195 V HA -0.240 3.881 4.120 0.002 0.000 0.248 195 V C 2.349 178.420 176.094 -0.038 0.000 1.051 195 V CA 1.625 63.898 62.300 -0.044 0.000 1.048 195 V CB -0.422 31.363 31.823 -0.064 0.000 0.666 195 V HN 0.448 nan 8.190 nan 0.000 0.456 196 E N 0.041 120.215 120.200 -0.043 0.000 2.077 196 E HA -0.176 4.175 4.350 0.002 0.000 0.193 196 E C 2.255 178.842 176.600 -0.022 0.000 0.989 196 E CA 1.202 57.579 56.400 -0.038 0.000 0.800 196 E CB -0.174 29.500 29.700 -0.044 0.000 0.746 196 E HN 0.507 nan 8.360 nan 0.000 0.452 197 L N 0.765 121.977 121.223 -0.018 0.000 2.046 197 L HA -0.187 4.154 4.340 0.002 0.000 0.208 197 L C 2.645 179.515 176.870 0.001 0.000 1.077 197 L CA 1.193 56.029 54.840 -0.008 0.000 0.747 197 L CB -0.377 41.677 42.059 -0.009 0.000 0.896 197 L HN 0.170 nan 8.230 nan 0.000 0.432 198 E N 0.734 120.933 120.200 -0.003 0.000 2.110 198 E HA -0.218 4.133 4.350 0.002 0.000 0.193 198 E C 2.295 178.907 176.600 0.021 0.000 0.988 198 E CA 1.071 57.475 56.400 0.007 0.000 0.804 198 E CB 0.038 29.737 29.700 -0.001 0.000 0.745 198 E HN 0.477 nan 8.360 nan 0.000 0.458 199 I N 0.362 120.938 120.570 0.010 0.000 2.286 199 I HA -0.225 3.946 4.170 0.002 0.000 0.245 199 I C 2.536 178.673 176.117 0.035 0.000 1.104 199 I CA 0.860 62.171 61.300 0.018 0.000 1.397 199 I CB -0.187 37.809 38.000 -0.006 0.000 1.072 199 I HN 0.050 nan 8.210 nan 0.000 0.417 200 R N 0.508 121.022 120.500 0.024 0.000 2.115 200 R HA -0.123 4.218 4.340 0.002 0.000 0.230 200 R C 2.084 178.418 176.300 0.058 0.000 1.111 200 R CA 0.918 57.040 56.100 0.036 0.000 0.976 200 R CB -0.161 30.151 30.300 0.019 0.000 0.870 200 R HN 0.385 nan 8.270 nan 0.000 0.445 201 E N 0.799 121.029 120.200 0.049 0.000 2.072 201 E HA -0.159 4.192 4.350 0.002 0.000 0.190 201 E C 2.005 178.656 176.600 0.085 0.000 0.982 201 E CA 0.692 57.123 56.400 0.051 0.000 0.803 201 E CB -0.180 29.540 29.700 0.034 0.000 0.755 201 E HN 0.146 nan 8.360 nan 0.000 0.453 202 L N 1.087 122.378 121.223 0.113 0.000 2.017 202 L HA -0.129 4.212 4.340 0.002 0.000 0.208 202 L C 2.276 179.328 176.870 0.304 0.000 1.073 202 L CA 1.390 56.353 54.840 0.206 0.000 0.745 202 L CB -0.646 41.513 42.059 0.167 0.000 0.894 202 L HN 0.049 nan 8.230 nan 0.000 0.432 203 L N -1.169 120.187 121.223 0.221 0.000 2.012 203 L HA -0.254 4.087 4.340 0.002 0.000 0.210 203 L C 2.377 179.439 176.870 0.320 0.000 1.073 203 L CA 1.988 57.002 54.840 0.290 0.000 0.748 203 L CB -1.045 41.123 42.059 0.181 0.000 0.891 203 L HN 0.277 nan 8.230 nan 0.000 0.431 204 T N -1.146 113.520 114.554 0.187 0.000 2.720 204 T HA -0.258 4.093 4.350 0.002 0.000 0.268 204 T C 1.773 176.510 174.700 0.061 0.000 1.037 204 T CA 1.508 63.678 62.100 0.116 0.000 1.144 204 T CB -0.179 68.730 68.868 0.068 0.000 0.864 204 T HN 0.370 nan 8.240 nan 0.000 0.444 205 E N -0.006 120.219 120.200 0.041 0.000 2.118 205 E HA -0.125 4.226 4.350 0.002 0.000 0.195 205 E C 0.780 177.197 176.600 -0.306 0.000 0.992 205 E CA 1.014 57.331 56.400 -0.138 0.000 0.804 205 E CB -0.120 29.476 29.700 -0.174 0.000 0.741 205 E HN 0.540 nan 8.360 nan 0.000 0.458 206 F N -0.767 119.240 119.950 0.096 0.000 2.664 206 F HA 0.277 4.805 4.527 0.002 0.000 0.301 206 F C 1.422 177.192 175.800 -0.051 0.000 1.126 206 F CA 0.543 58.597 58.000 0.090 0.000 1.373 206 F CB 1.036 40.164 39.000 0.213 0.000 1.042 206 F HN 0.198 nan 8.300 nan 0.000 0.535 207 G N -1.074 107.723 108.800 -0.005 0.000 2.195 207 G HA2 -0.310 3.651 3.960 0.002 0.000 0.246 207 G HA3 -0.310 3.651 3.960 0.002 0.000 0.246 207 G C 0.088 174.854 174.900 -0.223 0.000 0.984 207 G CA -0.457 44.553 45.100 -0.151 0.000 0.633 207 G HN 0.323 nan 8.290 nan 0.000 0.525 208 Y N 0.749 121.105 120.300 0.093 0.000 2.307 208 Y HA 0.529 5.080 4.550 0.002 0.000 0.324 208 Y C 1.222 177.176 175.900 0.090 0.000 1.238 208 Y CA -0.371 57.782 58.100 0.088 0.000 1.280 208 Y CB 0.751 39.280 38.460 0.115 0.000 1.248 208 Y HN -0.068 nan 8.280 nan 0.000 0.508 209 K N 1.825 122.386 120.400 0.269 0.000 2.127 209 K HA 0.087 4.408 4.320 0.002 0.000 0.261 209 K C 1.113 177.822 176.600 0.182 0.000 1.129 209 K CA 0.060 56.463 56.287 0.193 0.000 0.993 209 K CB 0.166 32.782 32.500 0.194 0.000 1.410 209 K HN 1.051 nan 8.250 nan 0.000 0.380 210 G N 2.350 111.238 108.800 0.147 0.000 2.485 210 G HA2 -0.253 3.707 3.960 0.002 0.000 0.221 210 G HA3 -0.253 3.707 3.960 0.002 0.000 0.221 210 G C 1.127 176.061 174.900 0.056 0.000 1.115 210 G CA 0.608 45.768 45.100 0.101 0.000 0.751 210 G HN 0.466 nan 8.290 nan 0.000 0.567 211 E N 0.575 120.811 120.200 0.061 0.000 2.285 211 E HA -0.043 4.308 4.350 0.002 0.000 0.194 211 E C 2.284 178.903 176.600 0.031 0.000 0.997 211 E CA 1.178 57.602 56.400 0.039 0.000 0.845 211 E CB -0.022 29.704 29.700 0.043 0.000 0.782 211 E HN 0.916 nan 8.360 nan 0.000 0.491 212 E N 0.553 120.788 120.200 0.059 0.000 2.489 212 E HA 0.012 4.363 4.350 0.002 0.000 0.204 212 E C 0.166 176.687 176.600 -0.133 0.000 1.006 212 E CA -0.008 56.422 56.400 0.050 0.000 0.936 212 E CB -0.097 29.713 29.700 0.184 0.000 1.002 212 E HN -0.039 nan 8.360 nan 0.000 0.488 213 T N 1.051 115.512 114.554 -0.154 0.000 2.834 213 T HA 0.256 4.607 4.350 0.002 0.000 0.298 213 T C -2.462 172.002 174.700 -0.392 0.000 0.966 213 T CA -1.791 60.051 62.100 -0.431 0.000 1.141 213 T CB 0.722 69.514 68.868 -0.128 0.000 0.905 213 T HN -0.147 nan 8.240 nan 0.000 0.535 214 P HA 0.307 nan 4.420 nan 0.000 0.266 214 P C -0.621 176.589 177.300 -0.149 0.000 1.215 214 P CA -0.140 62.796 63.100 -0.274 0.000 0.763 214 P CB 0.227 31.775 31.700 -0.254 0.000 0.806 215 I N 4.998 125.511 120.570 -0.096 0.000 2.382 215 I HA 0.308 4.479 4.170 0.002 0.000 0.285 215 I C -0.304 175.783 176.117 -0.049 0.000 1.007 215 I CA -0.749 60.512 61.300 -0.065 0.000 1.142 215 I CB 1.196 39.156 38.000 -0.067 0.000 1.289 215 I HN 0.116 nan 8.210 nan 0.000 0.453 216 I N 7.278 127.836 120.570 -0.020 0.000 2.354 216 I HA 0.320 4.491 4.170 0.002 0.000 0.292 216 I C 0.037 176.041 176.117 -0.190 0.000 0.989 216 I CA -0.555 60.737 61.300 -0.013 0.000 1.188 216 I CB 1.758 39.850 38.000 0.153 0.000 1.342 216 I HN 0.138 nan 8.210 nan 0.000 0.457 217 V N 5.558 125.357 119.914 -0.193 0.000 2.472 217 V HA 0.985 5.106 4.120 0.002 0.000 0.290 217 V C 0.535 176.458 176.094 -0.285 0.000 1.037 217 V CA -0.149 61.974 62.300 -0.295 0.000 0.908 217 V CB 0.935 32.654 31.823 -0.173 0.000 0.985 217 V HN 0.993 nan 8.190 nan 0.000 0.454 218 G N 2.506 111.065 108.800 -0.402 0.000 2.341 218 G HA2 0.445 4.406 3.960 0.002 0.000 0.299 218 G HA3 0.445 4.406 3.960 0.002 0.000 0.299 218 G C -1.269 173.556 174.900 -0.125 0.000 1.274 218 G CA -0.015 44.978 45.100 -0.177 0.000 0.853 218 G HN 0.718 nan 8.290 nan 0.000 0.493 219 S N -0.547 115.179 115.700 0.043 0.000 2.733 219 S HA 0.577 5.048 4.470 0.002 0.000 0.307 219 S C 1.160 175.837 174.600 0.130 0.000 1.127 219 S CA 0.720 58.954 58.200 0.057 0.000 1.097 219 S CB 0.822 64.023 63.200 0.002 0.000 1.003 219 S HN 1.769 nan 8.310 nan 0.000 0.477 220 A N 4.566 127.508 122.820 0.204 0.000 2.019 220 A HA -0.002 4.319 4.320 0.002 0.000 0.219 220 A C 1.813 179.397 177.584 0.000 0.000 1.164 220 A CA 1.163 53.262 52.037 0.103 0.000 0.644 220 A CB -0.459 18.605 19.000 0.107 0.000 0.805 220 A HN 0.767 nan 8.150 nan 0.000 0.449 221 L N -0.735 120.481 121.223 -0.011 0.000 2.109 221 L HA -0.092 4.249 4.340 0.002 0.000 0.207 221 L C 2.417 179.253 176.870 -0.058 0.000 1.086 221 L CA 1.843 56.645 54.840 -0.063 0.000 0.760 221 L CB -0.640 41.377 42.059 -0.070 0.000 0.910 221 L HN 0.460 nan 8.230 nan 0.000 0.437 222 C N -0.864 118.417 119.300 -0.032 0.000 2.446 222 C HA -0.027 4.433 4.460 0.002 0.000 0.277 222 C C 2.974 177.941 174.990 -0.038 0.000 1.275 222 C CA 0.531 59.529 59.018 -0.032 0.000 1.727 222 C CB -1.452 26.277 27.740 -0.018 0.000 2.010 222 C HN 0.684 nan 8.230 nan 0.000 0.486 223 A N 0.400 123.202 122.820 -0.030 0.000 1.877 223 A HA -0.156 4.165 4.320 0.002 0.000 0.216 223 A C 2.050 179.585 177.584 -0.083 0.000 1.186 223 A CA 1.817 53.825 52.037 -0.048 0.000 0.620 223 A CB -0.791 18.181 19.000 -0.047 0.000 0.822 223 A HN 0.482 nan 8.150 nan 0.000 0.443 224 L N 0.388 121.553 121.223 -0.096 0.000 1.970 224 L HA -0.173 4.168 4.340 0.002 0.000 0.212 224 L C 1.805 178.595 176.870 -0.133 0.000 1.071 224 L CA 2.485 57.246 54.840 -0.132 0.000 0.751 224 L CB -0.671 41.311 42.059 -0.128 0.000 0.889 224 L HN 0.533 nan 8.230 nan 0.000 0.432 225 E N -0.229 119.909 120.200 -0.103 0.000 2.416 225 E HA -0.047 4.304 4.350 0.002 0.000 0.189 225 E C -0.253 176.305 176.600 -0.071 0.000 1.091 225 E CA 0.010 56.357 56.400 -0.088 0.000 0.889 225 E CB -0.143 29.512 29.700 -0.075 0.000 1.015 225 E HN 0.525 nan 8.360 nan 0.000 0.479 226 Q N 0.718 120.474 119.800 -0.073 0.000 2.437 226 Q HA -0.253 4.088 4.340 0.002 0.000 0.354 226 Q C -0.419 175.557 176.000 -0.040 0.000 1.402 226 Q CA 0.735 56.505 55.803 -0.055 0.000 1.020 226 Q CB -1.523 27.183 28.738 -0.054 0.000 1.220 226 Q HN 0.422 nan 8.270 nan 0.000 0.368 227 R N -0.484 119.994 120.500 -0.036 0.000 2.740 227 R HA 0.520 4.861 4.340 0.002 0.000 0.273 227 R C -0.838 175.448 176.300 -0.023 0.000 0.998 227 R CA -0.867 55.217 56.100 -0.028 0.000 0.900 227 R CB 1.255 31.537 30.300 -0.030 0.000 1.223 227 R HN 0.058 nan 8.270 nan 0.000 0.466 228 D N 1.754 122.143 120.400 -0.019 0.000 3.082 228 D HA -0.068 4.573 4.640 0.002 0.000 0.234 228 D C -1.599 174.694 176.300 -0.013 0.000 1.159 228 D CA 0.185 54.175 54.000 -0.016 0.000 0.875 228 D CB 0.146 40.935 40.800 -0.018 0.000 0.946 228 D HN 0.537 nan 8.370 nan 0.000 0.411 229 P HA -0.188 nan 4.420 nan 0.000 0.217 229 P C 1.377 178.675 177.300 -0.002 0.000 1.151 229 P CA 1.062 64.157 63.100 -0.007 0.000 0.849 229 P CB 0.253 31.949 31.700 -0.007 0.000 0.787 230 E N -0.549 119.649 120.200 -0.004 0.000 2.038 230 E HA -0.145 4.206 4.350 0.002 0.000 0.195 230 E C 2.135 178.735 176.600 0.000 0.000 1.000 230 E CA 1.204 57.602 56.400 -0.003 0.000 0.803 230 E CB -1.035 28.659 29.700 -0.009 0.000 0.750 230 E HN 0.328 nan 8.360 nan 0.000 0.448 231 L N -0.139 121.082 121.223 -0.004 0.000 2.095 231 L HA 0.016 4.356 4.340 0.002 0.000 0.204 231 L C 2.207 179.095 176.870 0.031 0.000 1.080 231 L CA 1.032 55.871 54.840 -0.001 0.000 0.759 231 L CB -0.546 41.504 42.059 -0.016 0.000 0.914 231 L HN 0.140 nan 8.230 nan 0.000 0.439 232 G N -0.153 108.658 108.800 0.019 0.000 2.542 232 G HA2 -0.101 3.860 3.960 0.002 0.000 0.211 232 G HA3 -0.101 3.860 3.960 0.002 0.000 0.211 232 G C 1.189 176.100 174.900 0.018 0.000 1.702 232 G CA 0.259 45.372 45.100 0.022 0.000 0.935 232 G HN 0.079 nan 8.290 nan 0.000 0.509 233 L N 1.044 122.263 121.223 -0.007 0.000 1.976 233 L HA -0.186 4.155 4.340 0.002 0.000 0.223 233 L C 2.758 179.628 176.870 -0.000 0.000 1.081 233 L CA 2.573 57.405 54.840 -0.014 0.000 0.784 233 L CB -0.683 41.366 42.059 -0.017 0.000 0.896 233 L HN 0.318 nan 8.230 nan 0.000 0.438 234 K N -0.666 119.740 120.400 0.009 0.000 2.281 234 K HA -0.140 4.181 4.320 0.002 0.000 0.203 234 K C 2.095 178.716 176.600 0.035 0.000 1.046 234 K CA 1.393 57.690 56.287 0.016 0.000 0.938 234 K CB -0.304 32.203 32.500 0.011 0.000 0.737 234 K HN 0.708 nan 8.250 nan 0.000 0.458 235 S N 0.380 116.118 115.700 0.064 0.000 2.362 235 S HA -0.065 4.406 4.470 0.002 0.000 0.221 235 S C 2.128 176.814 174.600 0.142 0.000 1.032 235 S CA 0.690 58.972 58.200 0.136 0.000 0.973 235 S CB -0.514 62.817 63.200 0.218 0.000 0.849 235 S HN 0.014 nan 8.310 nan 0.000 0.465 236 V N 2.482 122.429 119.914 0.054 0.000 2.594 236 V HA -0.178 3.943 4.120 0.002 0.000 0.253 236 V C 2.781 178.841 176.094 -0.056 0.000 1.069 236 V CA 1.951 64.200 62.300 -0.085 0.000 1.082 236 V CB -1.084 30.650 31.823 -0.147 0.000 0.680 236 V HN 0.554 nan 8.190 nan 0.000 0.469 237 Q N -0.243 119.549 119.800 -0.013 0.000 2.083 237 Q HA -0.154 4.187 4.340 0.002 0.000 0.198 237 Q C 2.334 178.344 176.000 0.016 0.000 0.969 237 Q CA 1.159 56.961 55.803 -0.002 0.000 0.838 237 Q CB -0.160 28.583 28.738 0.007 0.000 0.900 237 Q HN 0.590 nan 8.270 nan 0.000 0.436 238 K N 0.415 120.834 120.400 0.031 0.000 2.097 238 K HA -0.139 4.182 4.320 0.002 0.000 0.205 238 K C 2.053 178.679 176.600 0.042 0.000 1.050 238 K CA 0.691 57.002 56.287 0.039 0.000 0.938 238 K CB -0.116 32.412 32.500 0.047 0.000 0.718 238 K HN 0.058 nan 8.250 nan 0.000 0.442 239 L N 1.618 122.868 121.223 0.044 0.000 1.976 239 L HA -0.176 4.165 4.340 0.002 0.000 0.209 239 L C 1.901 178.769 176.870 -0.002 0.000 1.071 239 L CA 1.641 56.497 54.840 0.026 0.000 0.746 239 L CB -0.546 41.484 42.059 -0.049 0.000 0.890 239 L HN 0.114 nan 8.230 nan 0.000 0.432 240 L N -0.475 120.734 121.223 -0.023 0.000 2.042 240 L HA -0.255 4.086 4.340 0.002 0.000 0.210 240 L C 2.332 179.240 176.870 0.063 0.000 1.076 240 L CA 1.749 56.592 54.840 0.006 0.000 0.749 240 L CB -0.834 41.234 42.059 0.015 0.000 0.893 240 L HN 0.416 nan 8.230 nan 0.000 0.432 241 D N -0.143 120.293 120.400 0.059 0.000 2.144 241 D HA -0.167 4.474 4.640 0.002 0.000 0.199 241 D C 2.135 178.482 176.300 0.079 0.000 0.984 241 D CA 1.264 55.308 54.000 0.074 0.000 0.834 241 D CB 0.168 41.001 40.800 0.056 0.000 0.955 241 D HN 0.276 nan 8.370 nan 0.000 0.465 242 A N -0.265 122.592 122.820 0.062 0.000 1.898 242 A HA -0.072 4.249 4.320 0.002 0.000 0.216 242 A C 2.457 180.105 177.584 0.107 0.000 1.181 242 A CA 1.364 53.443 52.037 0.070 0.000 0.620 242 A CB -0.774 18.243 19.000 0.029 0.000 0.819 242 A HN 0.195 nan 8.150 nan 0.000 0.442 243 V N 0.955 120.911 119.914 0.070 0.000 2.332 243 V HA -0.277 3.844 4.120 0.002 0.000 0.248 243 V C 2.107 178.275 176.094 0.124 0.000 1.055 243 V CA 2.332 64.660 62.300 0.046 0.000 1.038 243 V CB -0.802 30.961 31.823 -0.100 0.000 0.651 243 V HN 0.535 nan 8.190 nan 0.000 0.450 244 D N -0.331 120.178 120.400 0.181 0.000 2.144 244 D HA -0.111 4.530 4.640 0.002 0.000 0.200 244 D C 2.208 178.597 176.300 0.148 0.000 0.978 244 D CA 1.843 55.989 54.000 0.242 0.000 0.833 244 D CB -0.088 40.841 40.800 0.216 0.000 0.961 244 D HN 0.450 nan 8.370 nan 0.000 0.470 245 T N -0.236 114.395 114.554 0.129 0.000 2.814 245 T HA -0.114 4.237 4.350 0.002 0.000 0.254 245 T C 1.840 176.614 174.700 0.122 0.000 1.037 245 T CA 0.452 62.620 62.100 0.112 0.000 1.143 245 T CB -0.370 68.567 68.868 0.115 0.000 0.866 245 T HN 0.083 nan 8.240 nan 0.000 0.431 246 Y N 1.504 121.806 120.300 0.004 0.000 2.263 246 Y HA 0.264 4.814 4.550 0.001 0.000 0.292 246 Y C 0.788 176.622 175.900 -0.110 0.000 1.130 246 Y CA 0.079 58.165 58.100 -0.023 0.000 1.179 246 Y CB -0.191 38.284 38.460 0.025 0.000 0.998 246 Y HN 0.126 nan 8.280 nan 0.000 0.532 247 I N 3.250 123.814 120.570 -0.009 0.000 2.294 247 I HA 0.154 4.325 4.170 0.002 0.000 0.295 247 I C -2.150 173.886 176.117 -0.135 0.000 1.098 247 I CA -1.874 59.364 61.300 -0.102 0.000 1.277 247 I CB 0.443 38.472 38.000 0.048 0.000 1.434 247 I HN 0.024 nan 8.210 nan 0.000 0.498 248 P HA 0.053 nan 4.420 nan 0.000 0.272 248 P C -0.515 176.748 177.300 -0.062 0.000 1.254 248 P CA -0.280 62.709 63.100 -0.185 0.000 0.795 248 P CB 0.584 32.124 31.700 -0.265 0.000 1.022 249 V N 2.007 121.900 119.914 -0.035 0.000 2.509 249 V HA 0.269 4.390 4.120 0.002 0.000 0.284 249 V C -1.773 174.325 176.094 0.006 0.000 1.047 249 V CA -1.354 60.941 62.300 -0.009 0.000 0.952 249 V CB 0.395 32.214 31.823 -0.006 0.000 0.988 249 V HN 0.605 nan 8.190 nan 0.000 0.469 250 P HA 0.346 nan 4.420 nan 0.000 0.272 250 P C -0.501 176.816 177.300 0.029 0.000 1.254 250 P CA -0.102 63.016 63.100 0.030 0.000 0.795 250 P CB 0.338 32.059 31.700 0.034 0.000 1.022 251 T N -3.589 110.985 114.554 0.032 0.000 3.041 251 T HA 0.355 4.706 4.350 0.002 0.000 0.321 251 T C 0.561 175.281 174.700 0.033 0.000 1.184 251 T CA -1.018 61.100 62.100 0.030 0.000 1.050 251 T CB 1.388 70.272 68.868 0.027 0.000 1.159 251 T HN 0.189 nan 8.240 nan 0.000 0.469 252 R N 1.283 121.802 120.500 0.032 0.000 2.200 252 R HA -0.037 4.304 4.340 0.002 0.000 0.234 252 R C -0.399 175.921 176.300 0.035 0.000 1.127 252 R CA 1.117 57.238 56.100 0.034 0.000 0.989 252 R CB -0.466 29.854 30.300 0.033 0.000 0.869 252 R HN 0.834 nan 8.270 nan 0.000 0.459 253 D N -0.380 120.039 120.400 0.033 0.000 3.585 253 D HA -0.147 4.494 4.640 0.002 0.000 0.251 253 D C 0.113 176.434 176.300 0.035 0.000 1.065 253 D CA 0.457 54.477 54.000 0.032 0.000 1.048 253 D CB -1.090 39.730 40.800 0.032 0.000 0.952 253 D HN 0.269 nan 8.370 nan 0.000 0.421 254 L N 0.567 121.811 121.223 0.034 0.000 2.591 254 L HA -0.051 4.290 4.340 0.002 0.000 0.228 254 L C 2.071 178.964 176.870 0.040 0.000 1.133 254 L CA 0.582 55.445 54.840 0.039 0.000 0.880 254 L CB -0.100 41.979 42.059 0.034 0.000 1.033 254 L HN 0.187 nan 8.230 nan 0.000 0.450 255 E N -0.878 119.342 120.200 0.034 0.000 2.452 255 E HA 0.060 4.411 4.350 0.002 0.000 0.197 255 E C 0.494 177.109 176.600 0.026 0.000 1.022 255 E CA 0.048 56.465 56.400 0.030 0.000 0.890 255 E CB 0.118 29.832 29.700 0.023 0.000 0.918 255 E HN 0.178 nan 8.360 nan 0.000 0.496 256 K N 1.232 121.648 120.400 0.026 0.000 2.120 256 K HA 0.272 4.593 4.320 0.002 0.000 0.245 256 K C -2.358 174.247 176.600 0.008 0.000 1.024 256 K CA -2.201 54.093 56.287 0.012 0.000 0.906 256 K CB 0.096 32.602 32.500 0.010 0.000 1.051 256 K HN -0.052 nan 8.250 nan 0.000 0.491 257 P HA -0.058 nan 4.420 nan 0.000 0.267 257 P C -0.619 176.616 177.300 -0.108 0.000 1.205 257 P CA -0.049 62.984 63.100 -0.111 0.000 0.765 257 P CB 0.039 31.632 31.700 -0.179 0.000 0.828 258 F N 3.849 123.783 119.950 -0.025 0.000 2.602 258 F HA 0.315 4.843 4.527 0.001 0.000 0.367 258 F C -0.642 175.135 175.800 -0.038 0.000 1.126 258 F CA -0.617 57.366 58.000 -0.029 0.000 1.321 258 F CB -0.173 38.806 39.000 -0.035 0.000 1.094 258 F HN 0.117 nan 8.300 nan 0.000 0.594 259 L N 6.542 127.882 121.223 0.195 0.000 2.441 259 L HA 0.495 4.836 4.340 0.002 0.000 0.270 259 L C -1.883 175.082 176.870 0.159 0.000 0.973 259 L CA -0.743 54.154 54.840 0.095 0.000 0.842 259 L CB 1.659 43.732 42.059 0.023 0.000 1.239 259 L HN 0.856 nan 8.230 nan 0.000 0.406 260 L N 7.744 129.066 121.223 0.164 0.000 2.401 260 L HA 0.631 4.972 4.340 0.002 0.000 0.263 260 L C -2.585 174.352 176.870 0.110 0.000 1.004 260 L CA -1.786 53.128 54.840 0.123 0.000 0.881 260 L CB 1.722 43.847 42.059 0.110 0.000 1.219 260 L HN 0.440 nan 8.230 nan 0.000 0.441 261 P HA 0.079 nan 4.420 nan 0.000 0.271 261 P C -0.351 177.028 177.300 0.132 0.000 1.233 261 P CA -0.138 63.041 63.100 0.132 0.000 0.764 261 P CB 0.846 32.611 31.700 0.110 0.000 0.825 262 V N 5.171 125.185 119.914 0.167 0.000 2.446 262 V HA -0.030 4.091 4.120 0.002 0.000 0.276 262 V C 1.577 177.744 176.094 0.121 0.000 1.030 262 V CA 0.648 63.041 62.300 0.155 0.000 1.033 262 V CB 0.277 32.217 31.823 0.194 0.000 0.993 262 V HN 0.592 nan 8.190 nan 0.000 0.477 263 E N 2.812 123.070 120.200 0.096 0.000 2.122 263 E HA 0.048 4.399 4.350 0.002 0.000 0.190 263 E C 0.842 177.488 176.600 0.077 0.000 0.977 263 E CA 0.961 57.409 56.400 0.081 0.000 0.820 263 E CB 0.508 30.248 29.700 0.066 0.000 0.770 263 E HN 0.836 nan 8.360 nan 0.000 0.462 264 S N -1.222 114.527 115.700 0.081 0.000 2.636 264 S HA 0.538 5.009 4.470 0.002 0.000 0.268 264 S C -0.885 173.760 174.600 0.076 0.000 1.159 264 S CA -0.970 57.278 58.200 0.079 0.000 0.815 264 S CB 1.895 65.153 63.200 0.097 0.000 1.130 264 S HN -0.128 nan 8.310 nan 0.000 0.471 265 V N 2.025 121.981 119.914 0.068 0.000 2.789 265 V HA 0.849 4.970 4.120 0.002 0.000 0.311 265 V C -1.204 174.958 176.094 0.114 0.000 1.073 265 V CA -0.631 61.679 62.300 0.016 0.000 0.921 265 V CB 1.290 33.082 31.823 -0.052 0.000 1.009 265 V HN 1.185 nan 8.190 nan 0.000 0.426 266 Y N 0.712 121.000 120.300 -0.021 0.000 2.705 266 Y HA 0.877 5.428 4.550 0.002 0.000 0.332 266 Y C -0.651 175.237 175.900 -0.020 0.000 1.221 266 Y CA -1.118 56.971 58.100 -0.018 0.000 1.059 266 Y CB 1.520 39.975 38.460 -0.008 0.000 1.298 266 Y HN 0.412 nan 8.280 nan 0.000 0.459 267 S N 1.159 117.006 115.700 0.245 0.000 2.536 267 S HA 0.694 5.165 4.470 0.002 0.000 0.298 267 S C -1.094 173.632 174.600 0.210 0.000 1.083 267 S CA -0.757 57.508 58.200 0.110 0.000 0.995 267 S CB 1.418 64.649 63.200 0.051 0.000 1.058 267 S HN 0.570 nan 8.310 nan 0.000 0.488 268 I N 2.933 123.573 120.570 0.115 0.000 2.437 268 I HA 0.295 4.466 4.170 0.002 0.000 0.279 268 I C -2.626 173.523 176.117 0.052 0.000 1.028 268 I CA -2.353 59.016 61.300 0.114 0.000 1.142 268 I CB 1.633 39.702 38.000 0.114 0.000 1.266 268 I HN 0.277 nan 8.210 nan 0.000 0.461 269 P HA 0.013 nan 4.420 nan 0.000 0.262 269 P C 0.958 178.268 177.300 0.017 0.000 1.182 269 P CA 0.897 64.010 63.100 0.022 0.000 0.761 269 P CB 0.574 32.285 31.700 0.019 0.000 0.795 270 G N 2.724 111.529 108.800 0.009 0.000 2.205 270 G HA2 -0.329 3.632 3.960 0.002 0.000 0.261 270 G HA3 -0.329 3.632 3.960 0.002 0.000 0.261 270 G C 1.085 175.989 174.900 0.007 0.000 0.980 270 G CA 0.539 45.643 45.100 0.007 0.000 0.632 270 G HN 0.603 nan 8.290 nan 0.000 0.533 271 R N -0.311 120.194 120.500 0.009 0.000 2.350 271 R HA 0.501 4.842 4.340 0.002 0.000 0.199 271 R C 1.163 177.459 176.300 -0.006 0.000 0.876 271 R CA 1.567 57.671 56.100 0.006 0.000 1.062 271 R CB 0.623 30.933 30.300 0.017 0.000 1.263 271 R HN 1.575 nan 8.270 nan 0.000 0.641 272 G N -0.270 108.522 108.800 -0.013 0.000 2.347 272 G HA2 -0.106 3.855 3.960 0.002 0.000 0.341 272 G HA3 -0.106 3.855 3.960 0.002 0.000 0.341 272 G C -1.195 173.664 174.900 -0.068 0.000 1.287 272 G CA -0.729 44.350 45.100 -0.035 0.000 0.984 272 G HN 0.026 nan 8.290 nan 0.000 0.526 273 T N -0.018 114.479 114.554 -0.096 0.000 2.889 273 T HA 0.581 4.932 4.350 0.002 0.000 0.291 273 T C 0.068 174.630 174.700 -0.230 0.000 0.995 273 T CA -0.157 61.849 62.100 -0.156 0.000 1.092 273 T CB 1.501 70.280 68.868 -0.149 0.000 0.954 273 T HN 0.978 nan 8.240 nan 0.000 0.506 274 V N 3.686 123.350 119.914 -0.418 0.000 2.588 274 V HA 0.578 4.699 4.120 0.002 0.000 0.304 274 V C -0.094 175.730 176.094 -0.450 0.000 1.042 274 V CA -0.943 61.028 62.300 -0.548 0.000 0.877 274 V CB 1.831 32.973 31.823 -1.135 0.000 0.996 274 V HN 0.814 nan 8.190 nan 0.000 0.425 275 V N 1.457 121.255 119.914 -0.193 0.000 2.667 275 V HA 0.965 5.086 4.120 0.002 0.000 0.308 275 V C 0.062 176.153 176.094 -0.005 0.000 1.048 275 V CA -0.323 61.949 62.300 -0.047 0.000 0.928 275 V CB 1.645 33.542 31.823 0.124 0.000 1.004 275 V HN 0.984 nan 8.190 nan 0.000 0.444 276 T N 0.366 114.953 114.554 0.056 0.000 2.932 276 T HA 0.985 5.336 4.350 0.002 0.000 0.289 276 T C 0.045 174.785 174.700 0.067 0.000 1.039 276 T CA -0.111 62.034 62.100 0.075 0.000 1.024 276 T CB 1.512 70.456 68.868 0.126 0.000 1.090 276 T HN 2.171 nan 8.240 nan 0.000 0.496 277 G N 0.277 109.103 108.800 0.044 0.000 2.316 277 G HA2 0.473 4.434 3.960 0.002 0.000 0.296 277 G HA3 0.473 4.434 3.960 0.002 0.000 0.296 277 G C -1.203 173.709 174.900 0.020 0.000 1.399 277 G CA -0.840 44.287 45.100 0.044 0.000 0.833 277 G HN 0.823 nan 8.290 nan 0.000 0.565 278 T N 0.934 115.503 114.554 0.025 0.000 2.767 278 T HA 0.450 4.801 4.350 0.002 0.000 0.284 278 T C 0.002 174.720 174.700 0.029 0.000 0.973 278 T CA -0.334 61.775 62.100 0.014 0.000 0.996 278 T CB 1.469 70.346 68.868 0.015 0.000 0.927 278 T HN 0.553 nan 8.240 nan 0.000 0.456 279 L N 4.467 125.703 121.223 0.021 0.000 2.565 279 L HA 0.164 4.505 4.340 0.002 0.000 0.275 279 L C 1.424 178.325 176.870 0.052 0.000 1.137 279 L CA 0.318 55.184 54.840 0.044 0.000 0.915 279 L CB 0.071 42.144 42.059 0.023 0.000 1.232 279 L HN 0.570 nan 8.230 nan 0.000 0.473 280 E N 4.940 125.178 120.200 0.063 0.000 2.347 280 E HA -0.064 4.287 4.350 0.002 0.000 0.196 280 E C 0.176 176.809 176.600 0.055 0.000 1.008 280 E CA 0.519 56.952 56.400 0.054 0.000 0.852 280 E CB -0.007 29.726 29.700 0.054 0.000 0.783 280 E HN 0.727 nan 8.360 nan 0.000 0.505 281 R N -2.822 117.720 120.500 0.070 0.000 2.765 281 R HA 0.448 4.789 4.340 0.002 0.000 0.277 281 R C 0.194 176.551 176.300 0.095 0.000 1.028 281 R CA -0.239 55.901 56.100 0.066 0.000 0.860 281 R CB 0.286 30.616 30.300 0.051 0.000 1.270 281 R HN 0.011 nan 8.270 nan 0.000 0.484 282 G N 0.776 109.626 108.800 0.082 0.000 2.642 282 G HA2 -0.141 3.820 3.960 0.002 0.000 0.231 282 G HA3 -0.141 3.820 3.960 0.002 0.000 0.231 282 G C -0.920 174.042 174.900 0.103 0.000 1.338 282 G CA -0.101 45.063 45.100 0.107 0.000 0.883 282 G HN 0.997 nan 8.290 nan 0.000 0.570 283 I N -0.327 120.316 120.570 0.122 0.000 2.533 283 I HA 0.725 4.896 4.170 0.002 0.000 0.290 283 I C -0.534 175.592 176.117 0.014 0.000 1.056 283 I CA -1.113 60.220 61.300 0.056 0.000 1.057 283 I CB 1.469 39.493 38.000 0.040 0.000 1.240 283 I HN 0.777 nan 8.210 nan 0.000 0.423 284 L N 7.884 129.027 121.223 -0.134 0.000 2.322 284 L HA 0.570 4.911 4.340 0.002 0.000 0.281 284 L C -1.116 175.629 176.870 -0.209 0.000 1.014 284 L CA -0.561 54.058 54.840 -0.369 0.000 0.815 284 L CB 1.175 42.902 42.059 -0.553 0.000 1.247 284 L HN 0.660 nan 8.230 nan 0.000 0.421 285 K N 4.131 124.424 120.400 -0.179 0.000 2.318 285 K HA 0.334 4.655 4.320 0.002 0.000 0.249 285 K C -1.033 175.508 176.600 -0.098 0.000 0.942 285 K CA -0.956 55.273 56.287 -0.097 0.000 0.808 285 K CB 2.613 35.087 32.500 -0.043 0.000 1.189 285 K HN 0.417 nan 8.250 nan 0.000 0.428 286 K N 0.622 120.982 120.400 -0.067 0.000 2.484 286 K HA -0.000 4.321 4.320 0.002 0.000 0.280 286 K C 0.654 177.234 176.600 -0.034 0.000 1.013 286 K CA 1.449 57.705 56.287 -0.052 0.000 1.029 286 K CB 0.025 32.506 32.500 -0.032 0.000 0.902 286 K HN 0.809 nan 8.250 nan 0.000 0.481 287 G N 3.238 112.020 108.800 -0.029 0.000 2.254 287 G HA2 -0.208 3.753 3.960 0.002 0.000 0.225 287 G HA3 -0.208 3.753 3.960 0.002 0.000 0.225 287 G C -0.355 174.545 174.900 -0.001 0.000 1.003 287 G CA 0.020 45.114 45.100 -0.010 0.000 0.622 287 G HN 0.727 nan 8.290 nan 0.000 0.507 288 D N 2.128 122.520 120.400 -0.013 0.000 2.472 288 D HA 0.323 4.964 4.640 0.002 0.000 0.237 288 D C 0.893 177.226 176.300 0.055 0.000 1.141 288 D CA 0.488 54.504 54.000 0.027 0.000 0.875 288 D CB 0.597 41.408 40.800 0.019 0.000 1.192 288 D HN 0.601 nan 8.370 nan 0.000 0.450 289 E N 0.228 120.482 120.200 0.090 0.000 2.374 289 E HA 0.361 4.712 4.350 0.002 0.000 0.260 289 E C -0.088 176.603 176.600 0.152 0.000 1.101 289 E CA -0.457 55.994 56.400 0.085 0.000 0.907 289 E CB 0.888 30.623 29.700 0.057 0.000 1.014 289 E HN 0.563 nan 8.360 nan 0.000 0.427 290 C N -0.302 119.060 119.300 0.102 0.000 3.241 290 C HA 0.716 5.177 4.460 0.002 0.000 0.312 290 C C -0.838 174.115 174.990 -0.062 0.000 1.350 290 C CA -0.869 58.203 59.018 0.090 0.000 1.415 290 C CB 1.364 29.142 27.740 0.064 0.000 1.770 290 C HN 0.952 nan 8.230 nan 0.000 0.466 291 E N 0.259 120.340 120.200 -0.199 0.000 2.275 291 E HA 0.641 4.992 4.350 0.002 0.000 0.270 291 E C -1.938 174.476 176.600 -0.310 0.000 0.882 291 E CA -0.438 55.864 56.400 -0.162 0.000 0.758 291 E CB 1.405 31.041 29.700 -0.106 0.000 1.195 291 E HN 0.585 nan 8.360 nan 0.000 0.419 292 F N 4.299 124.257 119.950 0.013 0.000 2.405 292 F HA 0.388 4.916 4.527 0.002 0.000 0.355 292 F C -0.163 175.632 175.800 -0.007 0.000 1.121 292 F CA -0.472 57.536 58.000 0.013 0.000 1.112 292 F CB 0.809 39.816 39.000 0.012 0.000 1.126 292 F HN 0.236 nan 8.300 nan 0.000 0.481 293 L N 3.067 124.350 121.223 0.101 0.000 2.346 293 L HA 0.961 5.302 4.340 0.002 0.000 0.274 293 L C 0.188 177.069 176.870 0.019 0.000 1.007 293 L CA -0.813 54.041 54.840 0.025 0.000 0.818 293 L CB 1.827 43.857 42.059 -0.048 0.000 1.284 293 L HN 0.808 nan 8.230 nan 0.000 0.424 294 G N 0.008 108.782 108.800 -0.043 0.000 2.375 294 G HA2 0.119 4.080 3.960 0.002 0.000 0.663 294 G HA3 0.119 4.080 3.960 0.002 0.000 0.663 294 G C -0.604 174.280 174.900 -0.026 0.000 1.391 294 G CA -0.974 44.048 45.100 -0.130 0.000 0.949 294 G HN 0.865 nan 8.290 nan 0.000 0.646 295 H N -0.414 118.527 119.070 -0.215 0.000 2.690 295 H HA -0.154 4.403 4.556 0.002 0.000 0.309 295 H C 1.864 177.115 175.328 -0.127 0.000 1.138 295 H CA 2.370 58.315 56.048 -0.172 0.000 1.142 295 H CB -1.581 28.103 29.762 -0.130 0.000 1.410 295 H HN 2.371 nan 8.280 nan 0.000 0.409 296 S N -2.117 113.533 115.700 -0.082 0.000 3.295 296 S HA -0.357 4.114 4.470 0.002 0.000 0.353 296 S C 0.203 174.792 174.600 -0.018 0.000 1.155 296 S CA 1.771 59.937 58.200 -0.057 0.000 0.996 296 S CB -1.047 62.117 63.200 -0.060 0.000 0.932 296 S HN 0.720 nan 8.310 nan 0.000 0.556 297 K N 1.498 121.903 120.400 0.008 0.000 2.356 297 K HA 0.303 4.624 4.320 0.002 0.000 0.243 297 K C -0.704 175.916 176.600 0.033 0.000 1.072 297 K CA -0.514 55.782 56.287 0.015 0.000 1.014 297 K CB 0.409 32.917 32.500 0.014 0.000 1.523 297 K HN 0.260 nan 8.250 nan 0.000 0.455 298 N N 3.898 122.612 118.700 0.022 0.000 2.402 298 N HA 0.202 4.943 4.740 0.002 0.000 0.252 298 N C -0.461 175.082 175.510 0.055 0.000 1.118 298 N CA 0.140 53.211 53.050 0.035 0.000 0.945 298 N CB 0.707 39.199 38.487 0.009 0.000 1.147 298 N HN 0.407 nan 8.380 nan 0.000 0.495 299 I N 1.451 122.088 120.570 0.112 0.000 2.433 299 I HA 0.388 4.558 4.170 0.002 0.000 0.292 299 I C 0.457 176.685 176.117 0.185 0.000 1.001 299 I CA -0.757 60.624 61.300 0.135 0.000 1.119 299 I CB 2.094 40.178 38.000 0.140 0.000 1.289 299 I HN 0.159 nan 8.210 nan 0.000 0.438 300 R N 3.751 124.325 120.500 0.124 0.000 2.711 300 R HA 0.792 5.133 4.340 0.002 0.000 0.284 300 R C -0.739 175.632 176.300 0.118 0.000 0.968 300 R CA -0.108 56.055 56.100 0.105 0.000 0.924 300 R CB 2.277 32.607 30.300 0.050 0.000 1.162 300 R HN 0.799 nan 8.270 nan 0.000 0.465 301 T N 0.758 115.383 114.554 0.118 0.000 2.663 301 T HA 0.379 4.730 4.350 0.002 0.000 0.297 301 T C -1.849 172.903 174.700 0.087 0.000 1.505 301 T CA -0.382 61.783 62.100 0.109 0.000 1.024 301 T CB 1.022 69.982 68.868 0.154 0.000 1.865 301 T HN 0.232 nan 8.240 nan 0.000 0.453 302 V N 1.604 121.565 119.914 0.078 0.000 2.709 302 V HA 0.563 4.684 4.120 0.002 0.000 0.308 302 V C -0.224 175.894 176.094 0.041 0.000 1.062 302 V CA -0.823 61.508 62.300 0.052 0.000 0.901 302 V CB 1.946 33.789 31.823 0.034 0.000 1.003 302 V HN 0.739 nan 8.190 nan 0.000 0.425 303 V N 4.042 123.962 119.914 0.010 0.000 2.381 303 V HA 0.093 4.214 4.120 0.002 0.000 0.257 303 V C 1.553 177.634 176.094 -0.022 0.000 1.057 303 V CA 0.799 63.087 62.300 -0.021 0.000 1.013 303 V CB 0.734 32.498 31.823 -0.098 0.000 1.069 303 V HN 1.141 nan 8.190 nan 0.000 0.484 304 T N 0.906 115.454 114.554 -0.009 0.000 3.129 304 T HA 0.340 4.691 4.350 0.002 0.000 0.251 304 T C 0.720 175.411 174.700 -0.015 0.000 1.117 304 T CA 0.447 62.542 62.100 -0.009 0.000 1.034 304 T CB 0.252 69.118 68.868 -0.003 0.000 0.968 304 T HN 0.862 nan 8.240 nan 0.000 0.526 305 G N 0.354 109.139 108.800 -0.025 0.000 2.702 305 G HA2 0.575 4.536 3.960 0.002 0.000 0.296 305 G HA3 0.575 4.536 3.960 0.002 0.000 0.296 305 G C -1.840 173.038 174.900 -0.037 0.000 1.463 305 G CA -1.015 44.071 45.100 -0.024 0.000 0.890 305 G HN 0.339 nan 8.290 nan 0.000 0.534 306 I N 1.103 121.654 120.570 -0.032 0.000 2.466 306 I HA 0.466 4.637 4.170 0.002 0.000 0.289 306 I C -0.847 175.258 176.117 -0.020 0.000 1.026 306 I CA -0.812 60.462 61.300 -0.043 0.000 1.078 306 I CB 2.354 40.319 38.000 -0.059 0.000 1.249 306 I HN 0.381 nan 8.210 nan 0.000 0.429 307 E N 8.559 128.747 120.200 -0.021 0.000 2.224 307 E HA 0.598 4.949 4.350 0.002 0.000 0.265 307 E C -1.791 174.764 176.600 -0.077 0.000 0.878 307 E CA -0.527 55.870 56.400 -0.006 0.000 0.759 307 E CB 1.965 31.696 29.700 0.052 0.000 1.164 307 E HN 0.595 nan 8.360 nan 0.000 0.414 308 M N 3.783 123.312 119.600 -0.118 0.000 2.378 308 M HA 0.320 4.801 4.480 0.002 0.000 0.289 308 M C -0.538 175.599 176.300 -0.271 0.000 1.136 308 M CA -0.681 54.392 55.300 -0.378 0.000 0.917 308 M CB 1.831 34.149 32.600 -0.470 0.000 1.669 308 M HN 0.571 nan 8.290 nan 0.000 0.461 309 F N 1.001 120.857 119.950 -0.157 0.000 3.100 309 F HA -0.297 4.231 4.527 0.002 0.000 0.283 309 F C 0.525 176.231 175.800 -0.156 0.000 0.900 309 F CA 1.215 59.076 58.000 -0.232 0.000 1.010 309 F CB -2.569 36.370 39.000 -0.101 0.000 1.029 309 F HN 0.971 nan 8.300 nan 0.000 0.637 310 H N -2.704 116.421 119.070 0.093 0.000 2.992 310 H HA -0.186 4.371 4.556 0.002 0.000 0.266 310 H C 0.276 175.648 175.328 0.073 0.000 1.200 310 H CA 1.064 57.154 56.048 0.070 0.000 1.135 310 H CB -0.996 28.807 29.762 0.069 0.000 1.282 310 H HN 0.518 nan 8.280 nan 0.000 0.351 311 K N 0.656 121.157 120.400 0.168 0.000 2.422 311 K HA 0.463 4.784 4.320 0.002 0.000 0.251 311 K C -0.322 176.328 176.600 0.083 0.000 0.933 311 K CA -0.718 55.642 56.287 0.123 0.000 0.798 311 K CB 2.530 35.108 32.500 0.130 0.000 1.238 311 K HN 0.032 nan 8.250 nan 0.000 0.428 312 S N 3.422 119.160 115.700 0.063 0.000 2.455 312 S HA 0.302 4.773 4.470 0.002 0.000 0.278 312 S C -0.189 174.431 174.600 0.033 0.000 1.216 312 S CA -0.564 57.660 58.200 0.041 0.000 1.055 312 S CB -0.188 63.032 63.200 0.033 0.000 0.939 312 S HN 0.383 nan 8.310 nan 0.000 0.494 313 L N 3.820 125.056 121.223 0.022 0.000 2.331 313 L HA 0.551 4.891 4.340 0.002 0.000 0.268 313 L C 0.788 177.658 176.870 -0.000 0.000 1.015 313 L CA -0.919 53.931 54.840 0.018 0.000 0.807 313 L CB 1.045 43.117 42.059 0.022 0.000 1.293 313 L HN 0.534 nan 8.230 nan 0.000 0.451 314 D N -0.047 120.352 120.400 -0.001 0.000 2.338 314 D HA 0.050 4.691 4.640 0.002 0.000 0.208 314 D C 0.327 176.612 176.300 -0.025 0.000 0.997 314 D CA 0.616 54.610 54.000 -0.011 0.000 0.880 314 D CB 0.720 41.518 40.800 -0.003 0.000 0.980 314 D HN 0.489 nan 8.370 nan 0.000 0.509 315 R N -0.428 120.058 120.500 -0.022 0.000 2.764 315 R HA 0.774 5.115 4.340 0.002 0.000 0.270 315 R C -1.550 174.730 176.300 -0.033 0.000 1.014 315 R CA -1.026 55.053 56.100 -0.036 0.000 0.904 315 R CB 1.868 32.156 30.300 -0.020 0.000 1.236 315 R HN -0.133 nan 8.270 nan 0.000 0.466 316 A N 0.725 123.514 122.820 -0.051 0.000 2.572 316 A HA 0.581 4.902 4.320 0.002 0.000 0.295 316 A C -1.406 176.158 177.584 -0.032 0.000 1.072 316 A CA -0.841 51.172 52.037 -0.042 0.000 0.691 316 A CB 1.828 20.785 19.000 -0.073 0.000 1.291 316 A HN 0.913 nan 8.150 nan 0.000 0.404 317 E N 0.841 121.037 120.200 -0.006 0.000 2.410 317 E HA 0.742 5.093 4.350 0.002 0.000 0.269 317 E C 0.082 176.694 176.600 0.020 0.000 0.937 317 E CA -0.848 55.559 56.400 0.012 0.000 0.793 317 E CB 1.740 31.453 29.700 0.021 0.000 1.314 317 E HN 1.360 nan 8.360 nan 0.000 0.447 318 A N 0.199 123.039 122.820 0.034 0.000 2.608 318 A HA 0.304 4.625 4.320 0.002 0.000 0.239 318 A C 1.309 178.911 177.584 0.031 0.000 1.018 318 A CA 1.266 53.326 52.037 0.038 0.000 0.766 318 A CB -1.196 17.829 19.000 0.042 0.000 0.928 318 A HN 1.438 nan 8.150 nan 0.000 0.512 319 G N 1.814 110.631 108.800 0.029 0.000 2.217 319 G HA2 -0.194 3.766 3.960 0.002 0.000 0.246 319 G HA3 -0.194 3.766 3.960 0.002 0.000 0.246 319 G C -0.066 174.846 174.900 0.019 0.000 0.990 319 G CA 0.327 45.443 45.100 0.026 0.000 0.627 319 G HN 0.876 nan 8.290 nan 0.000 0.522 320 D N 1.102 121.508 120.400 0.010 0.000 2.312 320 D HA 0.313 4.954 4.640 0.002 0.000 0.252 320 D C -0.018 176.256 176.300 -0.043 0.000 1.150 320 D CA -0.199 53.792 54.000 -0.015 0.000 0.870 320 D CB 0.891 41.678 40.800 -0.022 0.000 1.153 320 D HN 0.191 nan 8.370 nan 0.000 0.457 321 N N 3.008 121.662 118.700 -0.075 0.000 2.408 321 N HA 0.259 5.000 4.740 0.002 0.000 0.257 321 N C -0.945 174.481 175.510 -0.139 0.000 1.064 321 N CA -0.314 52.687 53.050 -0.082 0.000 0.952 321 N CB 0.249 38.687 38.487 -0.081 0.000 1.093 321 N HN 0.298 nan 8.380 nan 0.000 0.490 322 L N 0.545 121.713 121.223 -0.092 0.000 2.389 322 L HA 0.897 5.238 4.340 0.002 0.000 0.249 322 L C 0.069 176.915 176.870 -0.039 0.000 1.083 322 L CA -1.144 53.635 54.840 -0.102 0.000 0.876 322 L CB 1.036 43.032 42.059 -0.105 0.000 1.489 322 L HN 0.291 nan 8.230 nan 0.000 0.412 323 G N -0.377 108.407 108.800 -0.027 0.000 2.487 323 G HA2 0.727 4.688 3.960 0.002 0.000 0.314 323 G HA3 0.727 4.688 3.960 0.002 0.000 0.314 323 G C -1.113 173.765 174.900 -0.036 0.000 1.267 323 G CA -0.237 44.871 45.100 0.012 0.000 0.937 323 G HN 0.945 nan 8.290 nan 0.000 0.481 324 A N 3.602 126.390 122.820 -0.053 0.000 2.256 324 A HA 0.611 4.932 4.320 0.002 0.000 0.317 324 A C -0.091 177.457 177.584 -0.060 0.000 1.318 324 A CA -0.583 51.421 52.037 -0.054 0.000 0.894 324 A CB 0.700 19.676 19.000 -0.041 0.000 1.165 324 A HN 0.814 nan 8.150 nan 0.000 0.525 325 L N 5.031 126.218 121.223 -0.061 0.000 2.313 325 L HA 0.551 4.892 4.340 0.002 0.000 0.282 325 L C -0.328 176.531 176.870 -0.018 0.000 1.092 325 L CA -0.499 54.303 54.840 -0.064 0.000 0.831 325 L CB 0.946 42.977 42.059 -0.047 0.000 1.159 325 L HN 0.586 nan 8.230 nan 0.000 0.442 326 V N 3.173 123.086 119.914 -0.002 0.000 2.581 326 V HA 0.572 4.693 4.120 0.002 0.000 0.303 326 V C -0.081 176.023 176.094 0.017 0.000 1.041 326 V CA -1.069 61.262 62.300 0.051 0.000 0.907 326 V CB 1.519 33.438 31.823 0.160 0.000 0.994 326 V HN 0.948 nan 8.190 nan 0.000 0.442 327 R N 2.845 123.362 120.500 0.028 0.000 2.643 327 R HA 0.565 4.906 4.340 0.002 0.000 0.270 327 R C 1.140 177.444 176.300 0.006 0.000 1.061 327 R CA 0.398 56.506 56.100 0.013 0.000 1.107 327 R CB 0.308 30.619 30.300 0.018 0.000 0.999 327 R HN 1.858 nan 8.270 nan 0.000 0.460 328 G N 2.317 111.113 108.800 -0.006 0.000 2.771 328 G HA2 -0.367 3.594 3.960 0.002 0.000 0.239 328 G HA3 -0.367 3.594 3.960 0.002 0.000 0.239 328 G C 0.373 175.255 174.900 -0.030 0.000 1.087 328 G CA 0.808 45.900 45.100 -0.013 0.000 0.712 328 G HN 0.526 nan 8.290 nan 0.000 0.541 329 L N 0.794 121.991 121.223 -0.043 0.000 2.485 329 L HA 0.305 4.646 4.340 0.002 0.000 0.275 329 L C 0.935 177.751 176.870 -0.090 0.000 1.207 329 L CA 0.224 55.015 54.840 -0.082 0.000 0.855 329 L CB 0.460 42.436 42.059 -0.139 0.000 1.114 329 L HN 0.195 nan 8.230 nan 0.000 0.485 330 K N 1.793 122.138 120.400 -0.092 0.000 2.123 330 K HA 0.285 4.606 4.320 0.002 0.000 0.248 330 K C 0.763 177.300 176.600 -0.105 0.000 0.969 330 K CA -0.821 55.417 56.287 -0.081 0.000 0.882 330 K CB 1.720 34.184 32.500 -0.060 0.000 1.080 330 K HN 0.424 nan 8.250 nan 0.000 0.441 331 R N 1.261 121.709 120.500 -0.086 0.000 2.103 331 R HA -0.226 4.115 4.340 0.002 0.000 0.242 331 R C 1.038 177.279 176.300 -0.097 0.000 1.142 331 R CA 1.909 57.956 56.100 -0.090 0.000 0.960 331 R CB 0.092 30.362 30.300 -0.050 0.000 0.858 331 R HN 0.551 nan 8.270 nan 0.000 0.439 332 E N 0.367 120.518 120.200 -0.081 0.000 2.204 332 E HA -0.157 4.194 4.350 0.002 0.000 0.195 332 E C 1.363 177.900 176.600 -0.106 0.000 0.990 332 E CA 1.281 57.633 56.400 -0.082 0.000 0.821 332 E CB -0.134 29.528 29.700 -0.063 0.000 0.750 332 E HN 0.377 nan 8.360 nan 0.000 0.477 333 D N -0.379 119.947 120.400 -0.124 0.000 2.264 333 D HA -0.009 4.632 4.640 0.002 0.000 0.208 333 D C 0.390 176.564 176.300 -0.210 0.000 0.966 333 D CA 0.685 54.595 54.000 -0.149 0.000 0.864 333 D CB 0.212 40.922 40.800 -0.151 0.000 0.933 333 D HN 0.170 nan 8.370 nan 0.000 0.499 334 L N -0.286 120.796 121.223 -0.235 0.000 2.303 334 L HA 0.622 4.963 4.340 0.002 0.000 0.266 334 L C 0.079 176.835 176.870 -0.191 0.000 1.011 334 L CA -1.060 53.610 54.840 -0.283 0.000 0.818 334 L CB 2.108 43.920 42.059 -0.412 0.000 1.326 334 L HN -0.154 nan 8.230 nan 0.000 0.435 335 R N -0.111 120.290 120.500 -0.165 0.000 2.690 335 R HA 0.444 4.785 4.340 0.002 0.000 0.269 335 R C -1.263 175.003 176.300 -0.056 0.000 1.037 335 R CA -1.069 54.955 56.100 -0.128 0.000 0.877 335 R CB 1.505 31.677 30.300 -0.213 0.000 1.255 335 R HN 0.511 nan 8.270 nan 0.000 0.467 336 R N 0.238 120.728 120.500 -0.017 0.000 2.623 336 R HA 0.253 4.593 4.340 0.002 0.000 0.271 336 R C 0.505 176.868 176.300 0.104 0.000 1.043 336 R CA 2.055 58.187 56.100 0.054 0.000 1.083 336 R CB 0.269 30.603 30.300 0.056 0.000 0.974 336 R HN 0.965 nan 8.270 nan 0.000 0.436 337 G N 3.150 112.068 108.800 0.197 0.000 2.313 337 G HA2 -0.239 3.722 3.960 0.002 0.000 0.215 337 G HA3 -0.239 3.722 3.960 0.002 0.000 0.215 337 G C 0.139 175.266 174.900 0.378 0.000 1.023 337 G CA -0.065 45.252 45.100 0.363 0.000 0.626 337 G HN 0.480 nan 8.290 nan 0.000 0.503 338 L N 1.050 122.433 121.223 0.267 0.000 2.476 338 L HA 0.544 4.885 4.340 0.002 0.000 0.264 338 L C 0.546 177.572 176.870 0.259 0.000 1.224 338 L CA -0.446 54.550 54.840 0.261 0.000 0.821 338 L CB 1.122 43.336 42.059 0.259 0.000 1.101 338 L HN 0.028 nan 8.230 nan 0.000 0.488 339 V N 2.648 122.685 119.914 0.205 0.000 2.487 339 V HA 0.332 4.453 4.120 0.002 0.000 0.298 339 V C -0.071 176.042 176.094 0.031 0.000 1.028 339 V CA -0.433 61.950 62.300 0.138 0.000 0.860 339 V CB 1.729 33.614 31.823 0.102 0.000 0.991 339 V HN 0.682 nan 8.190 nan 0.000 0.427 340 M N 4.730 124.310 119.600 -0.033 0.000 2.113 340 M HA 0.750 5.231 4.480 0.002 0.000 0.352 340 M C -0.262 175.997 176.300 -0.068 0.000 1.170 340 M CA -0.111 55.007 55.300 -0.305 0.000 1.053 340 M CB 0.937 33.328 32.600 -0.348 0.000 1.601 340 M HN 0.858 nan 8.290 nan 0.000 0.459 341 A N 4.475 127.160 122.820 -0.225 0.000 2.569 341 A HA 0.526 4.847 4.320 0.002 0.000 0.290 341 A C -1.273 175.780 177.584 -0.885 0.000 1.136 341 A CA -0.950 50.764 52.037 -0.538 0.000 0.710 341 A CB 1.323 20.111 19.000 -0.353 0.000 1.303 341 A HN 0.824 nan 8.150 nan 0.000 0.413 342 K N 0.710 120.262 120.400 -1.414 0.000 2.448 342 K HA 0.264 4.585 4.320 0.002 0.000 0.278 342 K C -2.435 173.937 176.600 -0.379 0.000 1.009 342 K CA -1.007 54.773 56.287 -0.845 0.000 0.995 342 K CB 0.133 32.255 32.500 -0.630 0.000 0.917 342 K HN 0.299 nan 8.250 nan 0.000 0.481 343 P HA -0.067 nan 4.420 nan 0.000 0.264 343 P C 0.250 177.480 177.300 -0.117 0.000 1.183 343 P CA 1.180 64.205 63.100 -0.125 0.000 0.763 343 P CB 0.552 32.215 31.700 -0.062 0.000 0.807 344 G N 2.861 111.601 108.800 -0.101 0.000 2.228 344 G HA2 -0.367 3.594 3.960 0.002 0.000 0.270 344 G HA3 -0.367 3.594 3.960 0.002 0.000 0.270 344 G C 1.357 176.199 174.900 -0.096 0.000 0.976 344 G CA 0.878 45.929 45.100 -0.082 0.000 0.636 344 G HN 0.610 nan 8.290 nan 0.000 0.542 345 S N -0.853 114.763 115.700 -0.140 0.000 2.469 345 S HA 0.351 4.822 4.470 0.002 0.000 0.238 345 S C 0.957 175.485 174.600 -0.120 0.000 0.998 345 S CA 1.322 59.435 58.200 -0.145 0.000 0.957 345 S CB 0.331 63.394 63.200 -0.228 0.000 0.764 345 S HN 1.530 nan 8.310 nan 0.000 0.514 346 I N -0.448 120.048 120.570 -0.123 0.000 2.918 346 I HA 0.404 4.575 4.170 0.002 0.000 0.301 346 I C -2.078 173.961 176.117 -0.131 0.000 1.312 346 I CA -0.806 60.424 61.300 -0.116 0.000 1.007 346 I CB 2.229 40.155 38.000 -0.123 0.000 1.281 346 I HN 0.168 nan 8.210 nan 0.000 0.440 347 Q N 6.694 126.390 119.800 -0.173 0.000 2.337 347 Q HA 0.592 4.933 4.340 0.002 0.000 0.270 347 Q C -2.637 173.112 176.000 -0.418 0.000 1.043 347 Q CA -1.918 53.767 55.803 -0.197 0.000 0.794 347 Q CB 2.454 31.148 28.738 -0.074 0.000 1.281 347 Q HN 0.318 nan 8.270 nan 0.000 0.446 348 P HA 0.011 nan 4.420 nan 0.000 0.267 348 P C -1.449 175.715 177.300 -0.228 0.000 1.200 348 P CA 0.397 63.322 63.100 -0.292 0.000 0.772 348 P CB 0.382 31.971 31.700 -0.185 0.000 0.855 349 H N 0.242 119.258 119.070 -0.091 0.000 2.667 349 H HA 0.252 4.808 4.556 0.002 0.000 0.353 349 H C 0.345 175.612 175.328 -0.102 0.000 1.072 349 H CA -0.463 55.546 56.048 -0.065 0.000 1.214 349 H CB 2.192 31.941 29.762 -0.022 0.000 1.600 349 H HN 0.423 nan 8.280 nan 0.000 0.527 350 Q N 2.318 122.151 119.800 0.055 0.000 2.350 350 Q HA 0.154 4.495 4.340 0.002 0.000 0.225 350 Q C -0.162 175.852 176.000 0.023 0.000 0.878 350 Q CA 0.234 56.032 55.803 -0.008 0.000 0.935 350 Q CB 0.819 29.553 28.738 -0.006 0.000 1.099 350 Q HN 0.404 nan 8.270 nan 0.000 0.527 351 K N 0.283 120.700 120.400 0.027 0.000 2.316 351 K HA 0.607 4.928 4.320 0.002 0.000 0.251 351 K C -1.880 174.721 176.600 0.001 0.000 0.934 351 K CA -0.738 55.561 56.287 0.020 0.000 0.802 351 K CB 2.350 34.858 32.500 0.014 0.000 1.171 351 K HN -0.022 nan 8.250 nan 0.000 0.426 352 V N 2.418 122.340 119.914 0.014 0.000 3.077 352 V HA 0.272 4.393 4.120 0.002 0.000 0.299 352 V C -1.681 174.445 176.094 0.054 0.000 1.276 352 V CA -0.712 61.602 62.300 0.023 0.000 0.993 352 V CB 2.482 34.330 31.823 0.042 0.000 1.076 352 V HN 0.920 nan 8.190 nan 0.000 0.434 353 E N 2.619 122.861 120.200 0.071 0.000 2.202 353 E HA 0.839 5.190 4.350 0.002 0.000 0.272 353 E C -0.629 176.063 176.600 0.154 0.000 0.951 353 E CA -0.556 55.904 56.400 0.099 0.000 0.813 353 E CB 2.265 32.010 29.700 0.075 0.000 1.151 353 E HN 0.947 nan 8.360 nan 0.000 0.398 354 A N 2.157 125.096 122.820 0.198 0.000 2.589 354 A HA 0.321 4.642 4.320 0.002 0.000 0.296 354 A C -1.440 176.274 177.584 0.217 0.000 1.062 354 A CA -0.769 51.424 52.037 0.261 0.000 0.686 354 A CB 1.787 21.086 19.000 0.499 0.000 1.282 354 A HN 0.454 nan 8.150 nan 0.000 0.404 355 Q N 0.990 120.887 119.800 0.162 0.000 2.361 355 Q HA 0.529 4.870 4.340 0.002 0.000 0.250 355 Q C -1.099 174.968 176.000 0.112 0.000 1.023 355 Q CA 0.237 56.116 55.803 0.126 0.000 0.915 355 Q CB 0.666 29.460 28.738 0.094 0.000 1.238 355 Q HN 0.572 nan 8.270 nan 0.000 0.451 356 V N 5.387 125.392 119.914 0.151 0.000 2.459 356 V HA 0.302 4.423 4.120 0.002 0.000 0.295 356 V C -0.897 175.297 176.094 0.166 0.000 1.029 356 V CA -1.008 61.381 62.300 0.148 0.000 0.874 356 V CB 1.159 33.131 31.823 0.248 0.000 0.985 356 V HN 0.675 nan 8.190 nan 0.000 0.438 357 Y N 5.761 126.076 120.300 0.025 0.000 2.326 357 Y HA 0.557 5.108 4.550 0.002 0.000 0.337 357 Y C -0.230 175.710 175.900 0.067 0.000 1.023 357 Y CA -1.377 56.739 58.100 0.027 0.000 1.143 357 Y CB 0.972 39.423 38.460 -0.013 0.000 1.183 357 Y HN 0.439 nan 8.280 nan 0.000 0.485 358 I N 8.267 128.463 120.570 -0.624 0.000 2.291 358 I HA 0.099 4.269 4.170 0.002 0.000 0.290 358 I C -0.293 175.301 176.117 -0.872 0.000 1.050 358 I CA -0.754 60.274 61.300 -0.454 0.000 1.245 358 I CB -0.049 37.845 38.000 -0.177 0.000 1.405 358 I HN 0.554 nan 8.210 nan 0.000 0.478 359 L N 5.844 126.709 121.223 -0.596 0.000 2.503 359 L HA 0.026 4.367 4.340 0.002 0.000 0.287 359 L C 1.373 178.145 176.870 -0.164 0.000 1.252 359 L CA 0.655 55.291 54.840 -0.341 0.000 0.835 359 L CB -0.094 41.941 42.059 -0.039 0.000 1.099 359 L HN 0.731 nan 8.230 nan 0.000 0.516 360 T N -1.693 112.846 114.554 -0.025 0.000 2.918 360 T HA 0.304 4.655 4.350 0.002 0.000 0.283 360 T C 1.021 175.716 174.700 -0.007 0.000 1.001 360 T CA -0.486 61.616 62.100 0.004 0.000 1.041 360 T CB 0.864 69.763 68.868 0.050 0.000 1.028 360 T HN 0.708 nan 8.240 nan 0.000 0.511 361 K N 0.755 121.136 120.400 -0.032 0.000 2.127 361 K HA -0.209 4.112 4.320 0.002 0.000 0.208 361 K C 1.513 178.059 176.600 -0.091 0.000 1.047 361 K CA 1.535 57.758 56.287 -0.108 0.000 0.927 361 K CB -0.249 32.053 32.500 -0.331 0.000 0.716 361 K HN 0.523 nan 8.250 nan 0.000 0.450 362 E N 1.190 121.355 120.200 -0.058 0.000 2.265 362 E HA -0.146 4.205 4.350 0.002 0.000 0.196 362 E C 1.423 178.016 176.600 -0.012 0.000 0.996 362 E CA 1.174 57.553 56.400 -0.036 0.000 0.832 362 E CB 0.056 29.747 29.700 -0.015 0.000 0.756 362 E HN 0.622 nan 8.360 nan 0.000 0.491 363 E N -1.021 119.183 120.200 0.007 0.000 2.452 363 E HA 0.150 4.501 4.350 0.002 0.000 0.197 363 E C 0.979 177.586 176.600 0.012 0.000 1.022 363 E CA 0.410 56.825 56.400 0.025 0.000 0.890 363 E CB 0.750 30.496 29.700 0.076 0.000 0.918 363 E HN 0.291 nan 8.360 nan 0.000 0.496 364 G N 1.154 109.952 108.800 -0.003 0.000 2.192 364 G HA2 -0.185 3.776 3.960 0.002 0.000 0.193 364 G HA3 -0.185 3.776 3.960 0.002 0.000 0.193 364 G C 0.493 175.400 174.900 0.012 0.000 0.999 364 G CA -0.419 44.680 45.100 -0.002 0.000 0.659 364 G HN 0.431 nan 8.290 nan 0.000 0.503 365 G N 0.183 108.991 108.800 0.013 0.000 2.572 365 G HA2 0.547 4.508 3.960 0.002 0.000 0.261 365 G HA3 0.547 4.508 3.960 0.002 0.000 0.261 365 G C 0.602 175.539 174.900 0.062 0.000 1.197 365 G CA -0.140 44.980 45.100 0.032 0.000 0.870 365 G HN 1.020 nan 8.290 nan 0.000 0.548 366 R N 0.263 120.825 120.500 0.103 0.000 2.483 366 R HA -0.036 4.305 4.340 0.002 0.000 0.329 366 R C 0.623 177.010 176.300 0.146 0.000 0.961 366 R CA -0.038 56.141 56.100 0.132 0.000 1.041 366 R CB -0.185 30.205 30.300 0.151 0.000 0.930 366 R HN 0.863 nan 8.270 nan 0.000 0.413 367 H N 2.253 121.341 119.070 0.030 0.000 2.554 367 H HA -0.123 4.434 4.556 0.002 0.000 0.292 367 H C -0.128 175.202 175.328 0.003 0.000 1.066 367 H CA 0.673 56.730 56.048 0.015 0.000 1.206 367 H CB 0.270 30.043 29.762 0.018 0.000 1.351 367 H HN 0.555 nan 8.280 nan 0.000 0.598 368 K N -0.467 119.986 120.400 0.089 0.000 2.509 368 K HA 0.418 4.739 4.320 0.002 0.000 0.266 368 K C -3.469 173.116 176.600 -0.026 0.000 0.987 368 K CA -2.503 53.777 56.287 -0.010 0.000 0.868 368 K CB 1.255 33.727 32.500 -0.047 0.000 1.421 368 K HN -0.172 nan 8.250 nan 0.000 0.444 369 P HA 0.372 nan 4.420 nan 0.000 0.276 369 P C -0.973 176.215 177.300 -0.187 0.000 1.244 369 P CA -0.396 62.594 63.100 -0.184 0.000 0.801 369 P CB 0.192 31.781 31.700 -0.185 0.000 1.006 370 F N -0.588 119.203 119.950 -0.266 0.000 2.551 370 F HA 0.656 5.184 4.527 0.002 0.000 0.316 370 F C -0.409 175.274 175.800 -0.195 0.000 1.089 370 F CA -1.741 56.019 58.000 -0.399 0.000 0.915 370 F CB 0.193 38.656 39.000 -0.896 0.000 1.186 370 F HN 0.172 nan 8.300 nan 0.000 0.456 371 V N 0.048 120.010 119.914 0.080 0.000 3.385 371 V HA 0.329 4.450 4.120 0.002 0.000 0.301 371 V C 1.413 177.599 176.094 0.153 0.000 1.082 371 V CA 0.104 62.443 62.300 0.066 0.000 1.085 371 V CB 0.953 32.820 31.823 0.073 0.000 1.152 371 V HN 1.129 nan 8.190 nan 0.000 0.465 372 S N -0.131 115.548 115.700 -0.034 0.000 2.528 372 S HA -0.125 4.346 4.470 0.002 0.000 0.244 372 S C 0.697 175.148 174.600 -0.249 0.000 0.982 372 S CA 0.754 58.862 58.200 -0.152 0.000 0.953 372 S CB -1.034 61.965 63.200 -0.336 0.000 0.754 372 S HN 0.899 nan 8.310 nan 0.000 0.529 373 H N 0.020 119.205 119.070 0.192 0.000 2.645 373 H HA 0.441 4.998 4.556 0.002 0.000 0.257 373 H C -1.402 174.103 175.328 0.295 0.000 1.269 373 H CA -0.485 55.665 56.048 0.170 0.000 1.409 373 H CB -0.122 29.702 29.762 0.103 0.000 1.434 373 H HN 0.269 nan 8.280 nan 0.000 0.505 374 F N 2.206 122.239 119.950 0.138 0.000 2.604 374 F HA 0.381 4.909 4.527 0.002 0.000 0.316 374 F C -1.120 174.688 175.800 0.014 0.000 1.136 374 F CA -0.863 57.166 58.000 0.048 0.000 0.989 374 F CB 1.603 40.571 39.000 -0.054 0.000 1.258 374 F HN 0.216 nan 8.300 nan 0.000 0.451 375 M N 7.597 126.952 119.600 -0.408 0.000 2.561 375 M HA 0.323 4.804 4.480 0.002 0.000 0.266 375 M C -2.537 173.510 176.300 -0.421 0.000 1.080 375 M CA -1.488 53.664 55.300 -0.247 0.000 0.993 375 M CB 0.792 33.387 32.600 -0.009 0.000 1.303 375 M HN 0.262 nan 8.290 nan 0.000 0.462 376 P HA 0.323 nan 4.420 nan 0.000 0.289 376 P C -0.754 176.491 177.300 -0.092 0.000 1.299 376 P CA -0.589 62.329 63.100 -0.303 0.000 0.766 376 P CB 0.796 32.382 31.700 -0.189 0.000 1.226 377 V N 0.726 120.656 119.914 0.026 0.000 2.435 377 V HA 0.391 4.512 4.120 0.002 0.000 0.290 377 V C 0.096 176.317 176.094 0.213 0.000 1.030 377 V CA -0.520 61.833 62.300 0.088 0.000 0.881 377 V CB 1.180 33.103 31.823 0.166 0.000 0.983 377 V HN 0.497 nan 8.190 nan 0.000 0.445 378 M N 5.207 124.880 119.600 0.122 0.000 2.209 378 M HA 0.598 5.079 4.480 0.002 0.000 0.355 378 M C -1.903 174.478 176.300 0.134 0.000 1.171 378 M CA -0.181 55.239 55.300 0.199 0.000 1.069 378 M CB 0.828 33.479 32.600 0.086 0.000 1.622 378 M HN 0.513 nan 8.290 nan 0.000 0.459 379 F N 2.618 122.556 119.950 -0.020 0.000 2.458 379 F HA 0.653 5.180 4.527 0.002 0.000 0.336 379 F C 0.088 175.645 175.800 -0.404 0.000 1.114 379 F CA -0.482 57.405 58.000 -0.189 0.000 0.987 379 F CB 2.104 41.051 39.000 -0.088 0.000 1.130 379 F HN 0.568 nan 8.300 nan 0.000 0.458 380 S N 3.514 118.723 115.700 -0.820 0.000 2.537 380 S HA 0.748 5.219 4.470 0.002 0.000 0.271 380 S C -0.239 173.770 174.600 -0.985 0.000 1.148 380 S CA -0.536 57.171 58.200 -0.822 0.000 0.868 380 S CB 0.569 63.235 63.200 -0.890 0.000 1.115 380 S HN 0.732 nan 8.310 nan 0.000 0.461 381 L N 1.079 122.041 121.223 -0.436 0.000 6.519 381 L HA -0.308 4.033 4.340 0.002 0.000 0.053 381 L C 1.551 178.306 176.870 -0.191 0.000 1.992 381 L CA 1.783 56.480 54.840 -0.238 0.000 1.661 381 L CB -1.725 40.252 42.059 -0.137 0.000 2.744 381 L HN 0.913 nan 8.230 nan 0.000 1.041 382 T N -2.764 111.748 114.554 -0.070 0.000 3.105 382 T HA 0.189 4.540 4.350 0.002 0.000 0.253 382 T C 0.016 174.781 174.700 0.109 0.000 1.047 382 T CA -0.304 61.817 62.100 0.035 0.000 0.944 382 T CB -0.228 68.701 68.868 0.101 0.000 1.016 382 T HN 0.502 nan 8.240 nan 0.000 0.544 383 W N 2.120 123.447 121.300 0.046 0.000 2.578 383 W HA 0.713 5.373 4.660 0.002 0.000 0.364 383 W C -1.139 175.284 176.519 -0.160 0.000 1.144 383 W CA -1.014 56.324 57.345 -0.013 0.000 1.242 383 W CB 0.762 30.213 29.460 -0.014 0.000 1.382 383 W HN 0.130 nan 8.180 nan 0.000 0.625 384 D N 0.811 121.310 120.400 0.166 0.000 2.819 384 D HA 0.598 5.239 4.640 0.002 0.000 0.232 384 D C -1.540 174.720 176.300 -0.067 0.000 1.160 384 D CA -0.641 53.134 54.000 -0.374 0.000 0.858 384 D CB 2.411 42.550 40.800 -1.101 0.000 1.610 384 D HN 0.371 nan 8.370 nan 0.000 0.481 385 M N 1.391 120.935 119.600 -0.092 0.000 2.373 385 M HA 0.553 5.034 4.480 0.002 0.000 0.290 385 M C -1.991 174.213 176.300 -0.160 0.000 1.143 385 M CA -0.141 55.072 55.300 -0.145 0.000 0.949 385 M CB 2.173 34.639 32.600 -0.223 0.000 1.756 385 M HN 0.640 nan 8.290 nan 0.000 0.494 386 A N 3.007 125.684 122.820 -0.239 0.000 2.477 386 A HA 0.601 4.922 4.320 0.002 0.000 0.246 386 A C 0.077 177.515 177.584 -0.243 0.000 1.078 386 A CA 0.284 52.197 52.037 -0.207 0.000 0.770 386 A CB -0.646 18.218 19.000 -0.227 0.000 1.011 386 A HN 1.618 nan 8.150 nan 0.000 0.494 387 C N 1.205 120.480 119.300 -0.042 0.000 3.090 387 C HA 0.920 5.381 4.460 0.002 0.000 0.305 387 C C -0.514 174.636 174.990 0.267 0.000 1.292 387 C CA -1.076 58.004 59.018 0.102 0.000 1.482 387 C CB 1.416 29.169 27.740 0.022 0.000 1.897 387 C HN 1.012 nan 8.230 nan 0.000 0.469 388 R N 1.657 122.389 120.500 0.385 0.000 2.295 388 R HA 0.743 5.084 4.340 0.002 0.000 0.324 388 R C -0.874 175.516 176.300 0.149 0.000 0.968 388 R CA -0.697 55.534 56.100 0.218 0.000 0.837 388 R CB 0.228 30.566 30.300 0.063 0.000 1.133 388 R HN 0.843 nan 8.270 nan 0.000 0.450 389 I N 5.891 126.548 120.570 0.146 0.000 2.395 389 I HA 0.266 4.437 4.170 0.002 0.000 0.289 389 I C 0.103 176.311 176.117 0.151 0.000 1.023 389 I CA -0.339 61.066 61.300 0.174 0.000 1.350 389 I CB 1.076 39.232 38.000 0.260 0.000 1.409 389 I HN 0.508 nan 8.210 nan 0.000 0.507 390 I N 7.424 128.063 120.570 0.116 0.000 2.405 390 I HA 0.256 4.427 4.170 0.002 0.000 0.280 390 I C -0.159 175.994 176.117 0.059 0.000 1.027 390 I CA -0.542 60.790 61.300 0.052 0.000 1.161 390 I CB 0.884 38.904 38.000 0.034 0.000 1.300 390 I HN 0.363 nan 8.210 nan 0.000 0.463 391 L N 7.761 129.009 121.223 0.042 0.000 2.540 391 L HA 0.127 4.468 4.340 0.002 0.000 0.276 391 L C -1.987 174.889 176.870 0.011 0.000 1.212 391 L CA -1.390 53.467 54.840 0.028 0.000 0.893 391 L CB -0.289 41.761 42.059 -0.016 0.000 1.138 391 L HN 0.219 nan 8.230 nan 0.000 0.491 392 P HA 0.015 nan 4.420 nan 0.000 0.267 392 P C -2.417 174.886 177.300 0.006 0.000 1.201 392 P CA -0.731 62.381 63.100 0.020 0.000 0.775 392 P CB -0.116 31.602 31.700 0.030 0.000 0.854 393 P HA 0.029 nan 4.420 nan 0.000 0.258 393 P C 0.913 178.214 177.300 0.002 0.000 1.187 393 P CA 1.629 64.731 63.100 0.003 0.000 0.767 393 P CB -0.162 31.542 31.700 0.006 0.000 0.770 394 G N 3.290 112.088 108.800 -0.003 0.000 2.905 394 G HA2 -0.173 3.788 3.960 0.002 0.000 0.199 394 G HA3 -0.173 3.788 3.960 0.002 0.000 0.199 394 G C -0.261 174.633 174.900 -0.011 0.000 1.370 394 G CA -0.592 44.505 45.100 -0.003 0.000 0.966 394 G HN 0.486 nan 8.290 nan 0.000 0.522 395 K N 1.428 121.820 120.400 -0.014 0.000 2.412 395 K HA 0.372 4.693 4.320 0.002 0.000 0.281 395 K C 0.771 177.346 176.600 -0.041 0.000 1.027 395 K CA 0.582 56.852 56.287 -0.028 0.000 0.989 395 K CB 1.585 34.069 32.500 -0.028 0.000 0.935 395 K HN 0.523 nan 8.250 nan 0.000 0.475 396 E N 3.675 123.844 120.200 -0.051 0.000 2.473 396 E HA 0.091 4.442 4.350 0.002 0.000 0.204 396 E C -0.262 176.288 176.600 -0.084 0.000 0.994 396 E CA 0.158 56.526 56.400 -0.054 0.000 0.945 396 E CB 0.490 30.168 29.700 -0.037 0.000 0.990 396 E HN 0.454 nan 8.360 nan 0.000 0.493 397 L N -0.632 120.517 121.223 -0.122 0.000 2.510 397 L HA 0.667 5.008 4.340 0.002 0.000 0.252 397 L C -1.270 175.411 176.870 -0.315 0.000 1.091 397 L CA -1.082 53.635 54.840 -0.206 0.000 0.888 397 L CB 2.153 44.109 42.059 -0.170 0.000 1.507 397 L HN -0.131 nan 8.230 nan 0.000 0.407 398 A N 1.726 124.218 122.820 -0.546 0.000 2.893 398 A HA 0.592 4.913 4.320 0.002 0.000 0.333 398 A C -0.516 176.754 177.584 -0.525 0.000 1.152 398 A CA -0.525 51.092 52.037 -0.699 0.000 0.782 398 A CB 0.372 18.416 19.000 -1.594 0.000 1.108 398 A HN 0.458 nan 8.150 nan 0.000 0.469 399 M N 1.798 121.232 119.600 -0.277 0.000 2.239 399 M HA 0.201 4.682 4.480 0.002 0.000 0.348 399 M C -2.408 173.808 176.300 -0.140 0.000 1.239 399 M CA -2.249 52.949 55.300 -0.170 0.000 1.114 399 M CB -0.544 31.998 32.600 -0.098 0.000 1.641 399 M HN 0.227 nan 8.290 nan 0.000 0.453 400 P HA 0.178 nan 4.420 nan 0.000 0.269 400 P C 0.853 178.105 177.300 -0.080 0.000 1.215 400 P CA 0.769 63.815 63.100 -0.090 0.000 0.780 400 P CB 0.529 32.216 31.700 -0.022 0.000 0.898 401 G N 0.440 109.149 108.800 -0.152 0.000 2.245 401 G HA2 -0.268 3.693 3.960 0.002 0.000 0.264 401 G HA3 -0.268 3.693 3.960 0.002 0.000 0.264 401 G C 0.010 175.009 174.900 0.165 0.000 0.985 401 G CA 0.004 45.135 45.100 0.051 0.000 0.625 401 G HN 0.570 nan 8.290 nan 0.000 0.536 402 E N 1.655 121.860 120.200 0.008 0.000 2.231 402 E HA 0.468 4.819 4.350 0.002 0.000 0.277 402 E C -0.451 176.197 176.600 0.081 0.000 0.999 402 E CA -0.372 56.068 56.400 0.068 0.000 0.827 402 E CB 1.113 30.816 29.700 0.006 0.000 1.101 402 E HN 0.507 nan 8.360 nan 0.000 0.393 403 D N 3.388 123.888 120.400 0.166 0.000 2.272 403 D HA 0.579 5.220 4.640 0.002 0.000 0.247 403 D C -0.308 176.057 176.300 0.107 0.000 0.990 403 D CA -0.620 53.483 54.000 0.172 0.000 0.931 403 D CB 1.510 42.431 40.800 0.203 0.000 1.195 403 D HN 0.464 nan 8.370 nan 0.000 0.477 404 L N -3.651 117.636 121.223 0.106 0.000 2.947 404 L HA 0.468 4.809 4.340 0.002 0.000 0.267 404 L C -1.432 175.503 176.870 0.109 0.000 1.004 404 L CA -1.354 53.540 54.840 0.089 0.000 0.937 404 L CB 1.689 43.779 42.059 0.052 0.000 1.496 404 L HN 0.009 nan 8.230 nan 0.000 0.409 405 K N 2.365 122.824 120.400 0.099 0.000 2.349 405 K HA 0.636 4.957 4.320 0.002 0.000 0.288 405 K C -0.838 175.829 176.600 0.113 0.000 1.058 405 K CA 0.002 56.354 56.287 0.109 0.000 0.953 405 K CB 0.803 33.358 32.500 0.091 0.000 0.997 405 K HN 0.554 nan 8.250 nan 0.000 0.477 406 L N 1.419 122.730 121.223 0.146 0.000 2.323 406 L HA 0.472 4.813 4.340 0.002 0.000 0.265 406 L C 0.230 177.182 176.870 0.137 0.000 1.012 406 L CA -0.906 54.026 54.840 0.153 0.000 0.820 406 L CB 2.251 44.441 42.059 0.218 0.000 1.334 406 L HN 0.405 nan 8.230 nan 0.000 0.427 407 T N 2.523 117.145 114.554 0.114 0.000 2.823 407 T HA 0.683 5.034 4.350 0.002 0.000 0.279 407 T C -0.515 174.240 174.700 0.092 0.000 0.998 407 T CA -0.396 61.757 62.100 0.087 0.000 0.994 407 T CB 1.205 70.111 68.868 0.062 0.000 0.960 407 T HN 0.243 nan 8.240 nan 0.000 0.448 408 L N 3.757 125.021 121.223 0.067 0.000 2.385 408 L HA 0.628 4.969 4.340 0.002 0.000 0.273 408 L C -0.768 176.140 176.870 0.063 0.000 0.990 408 L CA -0.869 54.003 54.840 0.053 0.000 0.821 408 L CB 1.894 43.933 42.059 -0.032 0.000 1.279 408 L HN 0.501 nan 8.230 nan 0.000 0.412 409 I N 4.169 124.814 120.570 0.126 0.000 2.389 409 I HA 0.397 4.568 4.170 0.002 0.000 0.288 409 I C -0.482 175.819 176.117 0.307 0.000 0.999 409 I CA -0.489 60.929 61.300 0.196 0.000 1.129 409 I CB 1.794 39.918 38.000 0.208 0.000 1.288 409 I HN 0.374 nan 8.210 nan 0.000 0.444 410 L N 6.164 127.450 121.223 0.106 0.000 2.325 410 L HA 0.437 4.778 4.340 0.002 0.000 0.279 410 L C 1.621 178.325 176.870 -0.277 0.000 1.054 410 L CA -0.708 54.046 54.840 -0.143 0.000 0.804 410 L CB 1.328 43.244 42.059 -0.238 0.000 1.200 410 L HN 0.677 nan 8.230 nan 0.000 0.436 411 R N 1.074 121.008 120.500 -0.944 0.000 2.241 411 R HA -0.017 4.324 4.340 0.002 0.000 0.224 411 R C -0.008 176.025 176.300 -0.446 0.000 1.101 411 R CA 0.816 56.258 56.100 -1.097 0.000 0.995 411 R CB -0.032 29.175 30.300 -1.820 0.000 0.870 411 R HN 0.632 nan 8.270 nan 0.000 0.463 412 Q N 0.082 119.638 119.800 -0.406 0.000 2.340 412 Q HA 0.364 4.704 4.340 0.002 0.000 0.276 412 Q C -2.822 172.970 176.000 -0.347 0.000 1.048 412 Q CA -2.618 52.992 55.803 -0.322 0.000 0.832 412 Q CB 3.363 31.883 28.738 -0.363 0.000 1.373 412 Q HN -0.085 nan 8.270 nan 0.000 0.409 413 P HA 0.022 nan 4.420 nan 0.000 0.264 413 P C -0.989 176.082 177.300 -0.382 0.000 1.229 413 P CA 0.586 63.541 63.100 -0.241 0.000 0.780 413 P CB 0.384 31.999 31.700 -0.143 0.000 0.808 414 M N 3.049 122.350 119.600 -0.498 0.000 2.761 414 M HA 0.402 4.883 4.480 0.002 0.000 0.305 414 M C 0.087 176.132 176.300 -0.424 0.000 1.235 414 M CA -1.211 53.641 55.300 -0.746 0.000 0.850 414 M CB 1.102 32.714 32.600 -1.647 0.000 1.744 414 M HN 0.083 nan 8.290 nan 0.000 0.480 415 I N 2.940 123.341 120.570 -0.280 0.000 2.471 415 I HA 0.142 4.312 4.170 0.002 0.000 0.294 415 I C -0.261 175.996 176.117 0.234 0.000 1.123 415 I CA 0.348 61.638 61.300 -0.016 0.000 1.336 415 I CB -0.895 37.164 38.000 0.098 0.000 1.430 415 I HN 0.408 nan 8.210 nan 0.000 0.533 416 L N 6.570 127.881 121.223 0.145 0.000 2.490 416 L HA 0.288 4.629 4.340 0.002 0.000 0.256 416 L C 0.037 177.085 176.870 0.296 0.000 1.089 416 L CA -0.380 54.642 54.840 0.303 0.000 0.916 416 L CB 1.011 43.251 42.059 0.301 0.000 1.188 416 L HN 0.483 nan 8.230 nan 0.000 0.476 417 E N 2.405 122.741 120.200 0.228 0.000 2.349 417 E HA 0.242 4.592 4.350 0.002 0.000 0.262 417 E C -0.310 176.414 176.600 0.207 0.000 1.088 417 E CA -0.493 56.040 56.400 0.221 0.000 0.899 417 E CB 1.433 31.213 29.700 0.133 0.000 1.044 417 E HN 0.347 nan 8.360 nan 0.000 0.420 418 K N -0.159 120.345 120.400 0.174 0.000 2.436 418 K HA 0.181 4.502 4.320 0.002 0.000 0.275 418 K C 0.948 177.618 176.600 0.117 0.000 0.999 418 K CA 0.861 57.228 56.287 0.132 0.000 0.980 418 K CB 0.283 32.837 32.500 0.091 0.000 0.919 418 K HN 0.794 nan 8.250 nan 0.000 0.484 419 G N 1.329 110.197 108.800 0.114 0.000 2.199 419 G HA2 -0.331 3.630 3.960 0.002 0.000 0.254 419 G HA3 -0.331 3.630 3.960 0.002 0.000 0.254 419 G C 0.124 175.081 174.900 0.095 0.000 0.982 419 G CA 0.211 45.364 45.100 0.090 0.000 0.632 419 G HN 0.616 nan 8.290 nan 0.000 0.529 420 Q N 0.416 120.297 119.800 0.136 0.000 2.288 420 Q HA 0.602 4.943 4.340 0.002 0.000 0.254 420 Q C 0.542 176.637 176.000 0.157 0.000 0.932 420 Q CA -0.495 55.393 55.803 0.143 0.000 0.902 420 Q CB 0.459 29.309 28.738 0.186 0.000 1.203 420 Q HN 0.426 nan 8.270 nan 0.000 0.415 421 R N 1.991 122.541 120.500 0.082 0.000 2.532 421 R HA 0.578 4.919 4.340 0.002 0.000 0.272 421 R C -0.933 175.410 176.300 0.071 0.000 1.032 421 R CA 0.048 56.143 56.100 -0.009 0.000 1.089 421 R CB 0.811 31.071 30.300 -0.066 0.000 1.098 421 R HN 0.578 nan 8.270 nan 0.000 0.526 422 F N -2.903 117.047 119.950 0.001 0.000 2.773 422 F HA 0.644 5.172 4.527 0.002 0.000 0.314 422 F C -1.161 174.652 175.800 0.022 0.000 1.160 422 F CA -1.094 56.892 58.000 -0.025 0.000 0.920 422 F CB 1.098 40.093 39.000 -0.008 0.000 1.323 422 F HN 0.531 nan 8.300 nan 0.000 0.457 423 T N -0.189 114.560 114.554 0.326 0.000 2.916 423 T HA 0.839 5.190 4.350 0.002 0.000 0.292 423 T C -1.288 173.652 174.700 0.400 0.000 1.064 423 T CA -0.906 61.326 62.100 0.221 0.000 1.011 423 T CB 2.016 70.918 68.868 0.057 0.000 1.152 423 T HN 0.842 nan 8.240 nan 0.000 0.510 424 L N 1.266 122.657 121.223 0.281 0.000 2.381 424 L HA 0.657 4.998 4.340 0.002 0.000 0.274 424 L C -0.049 176.909 176.870 0.145 0.000 0.988 424 L CA -0.999 53.993 54.840 0.253 0.000 0.824 424 L CB 2.042 44.251 42.059 0.249 0.000 1.263 424 L HN 0.610 nan 8.230 nan 0.000 0.410 425 R N 1.021 121.608 120.500 0.145 0.000 2.740 425 R HA 0.505 4.845 4.340 0.002 0.000 0.282 425 R C -1.470 174.869 176.300 0.065 0.000 0.969 425 R CA -0.964 55.182 56.100 0.076 0.000 0.918 425 R CB 2.551 32.857 30.300 0.011 0.000 1.175 425 R HN 0.425 nan 8.270 nan 0.000 0.464 426 D N 1.114 121.550 120.400 0.060 0.000 2.471 426 D HA 0.412 5.053 4.640 0.002 0.000 0.245 426 D C 0.743 177.077 176.300 0.056 0.000 1.116 426 D CA 0.643 54.677 54.000 0.056 0.000 0.853 426 D CB 1.228 42.123 40.800 0.158 0.000 1.123 426 D HN 0.670 nan 8.370 nan 0.000 0.540 427 G N 4.645 113.471 108.800 0.043 0.000 2.561 427 G HA2 -0.359 3.602 3.960 0.002 0.000 0.289 427 G HA3 -0.359 3.602 3.960 0.002 0.000 0.289 427 G C 0.581 175.503 174.900 0.037 0.000 1.169 427 G CA 0.312 45.438 45.100 0.044 0.000 0.980 427 G HN 0.626 nan 8.290 nan 0.000 0.550 428 N N 1.271 119.983 118.700 0.021 0.000 2.328 428 N HA 0.303 5.044 4.740 0.002 0.000 0.247 428 N C 0.250 175.744 175.510 -0.025 0.000 1.165 428 N CA 0.084 53.129 53.050 -0.008 0.000 0.873 428 N CB 0.120 38.605 38.487 -0.002 0.000 1.125 428 N HN 0.551 nan 8.380 nan 0.000 0.513 429 R N -0.716 119.780 120.500 -0.006 0.000 2.514 429 R HA 0.423 4.764 4.340 0.002 0.000 0.301 429 R C -0.680 175.616 176.300 -0.008 0.000 0.962 429 R CA -0.585 55.514 56.100 -0.003 0.000 0.882 429 R CB 1.508 31.825 30.300 0.029 0.000 1.143 429 R HN 0.017 nan 8.270 nan 0.000 0.452 430 T N 3.848 118.389 114.554 -0.021 0.000 2.723 430 T HA 0.123 4.474 4.350 0.002 0.000 0.297 430 T C 1.300 176.017 174.700 0.028 0.000 0.925 430 T CA -0.334 61.758 62.100 -0.013 0.000 1.030 430 T CB 0.265 69.111 68.868 -0.037 0.000 0.905 430 T HN 0.512 nan 8.240 nan 0.000 0.502 431 I N 0.729 121.336 120.570 0.061 0.000 3.603 431 I HA 0.523 4.694 4.170 0.002 0.000 0.297 431 I C 0.934 177.096 176.117 0.075 0.000 1.269 431 I CA -0.201 61.150 61.300 0.086 0.000 1.361 431 I CB -0.164 37.923 38.000 0.145 0.000 1.063 431 I HN 0.588 nan 8.210 nan 0.000 0.448 432 G N -0.527 108.321 108.800 0.080 0.000 2.616 432 G HA2 0.576 4.537 3.960 0.002 0.000 0.294 432 G HA3 0.576 4.537 3.960 0.002 0.000 0.294 432 G C -1.314 173.637 174.900 0.085 0.000 1.489 432 G CA -0.504 44.640 45.100 0.074 0.000 0.836 432 G HN -0.031 nan 8.290 nan 0.000 0.527 433 T N -0.034 114.551 114.554 0.051 0.000 2.841 433 T HA 0.833 5.184 4.350 0.002 0.000 0.283 433 T C 0.282 174.845 174.700 -0.228 0.000 1.000 433 T CA -0.003 62.056 62.100 -0.069 0.000 0.977 433 T CB 1.888 70.750 68.868 -0.009 0.000 0.979 433 T HN 1.173 nan 8.240 nan 0.000 0.446 434 G N 0.951 109.298 108.800 -0.756 0.000 2.798 434 G HA2 0.718 4.679 3.960 0.002 0.000 0.286 434 G HA3 0.718 4.679 3.960 0.002 0.000 0.286 434 G C -2.110 172.291 174.900 -0.830 0.000 1.389 434 G CA -0.683 43.881 45.100 -0.892 0.000 0.894 434 G HN 0.677 nan 8.290 nan 0.000 0.488 435 L N 0.577 121.600 121.223 -0.333 0.000 2.409 435 L HA 0.656 4.997 4.340 0.002 0.000 0.272 435 L C -0.403 176.563 176.870 0.160 0.000 0.980 435 L CA -0.711 54.090 54.840 -0.065 0.000 0.826 435 L CB 2.007 44.053 42.059 -0.021 0.000 1.268 435 L HN 0.359 nan 8.230 nan 0.000 0.407 436 V N 4.255 124.333 119.914 0.273 0.000 2.585 436 V HA 0.230 4.351 4.120 0.002 0.000 0.296 436 V C 1.288 177.487 176.094 0.174 0.000 1.035 436 V CA 0.837 63.311 62.300 0.290 0.000 1.084 436 V CB 0.822 32.814 31.823 0.283 0.000 0.953 436 V HN 1.002 nan 8.190 nan 0.000 0.483 437 T N -0.756 113.888 114.554 0.150 0.000 2.955 437 T HA 0.268 4.619 4.350 0.002 0.000 0.251 437 T C 0.203 174.950 174.700 0.078 0.000 1.002 437 T CA -0.085 62.079 62.100 0.107 0.000 0.970 437 T CB 0.547 69.478 68.868 0.105 0.000 1.091 437 T HN 0.590 nan 8.240 nan 0.000 0.495 438 D N 1.459 121.902 120.400 0.071 0.000 2.655 438 D HA 0.336 4.977 4.640 0.002 0.000 0.229 438 D C -1.027 175.267 176.300 -0.010 0.000 1.229 438 D CA -0.297 53.718 54.000 0.026 0.000 0.807 438 D CB 2.271 43.085 40.800 0.024 0.000 1.514 438 D HN 0.256 nan 8.370 nan 0.000 0.444 439 T N -1.351 113.151 114.554 -0.087 0.000 3.390 439 T HA 0.544 4.895 4.350 0.002 0.000 0.351 439 T C -2.534 172.066 174.700 -0.167 0.000 1.759 439 T CA -1.456 60.516 62.100 -0.212 0.000 1.561 439 T CB 0.480 69.013 68.868 -0.558 0.000 1.011 439 T HN -0.072 nan 8.240 nan 0.000 0.689 440 P HA 0.434 nan 4.420 nan 0.000 0.270 440 P C -0.015 177.253 177.300 -0.053 0.000 1.223 440 P CA -0.438 62.632 63.100 -0.050 0.000 0.785 440 P CB 0.361 32.050 31.700 -0.018 0.000 0.923 441 A N 2.511 125.311 122.820 -0.034 0.000 2.371 441 A HA 0.398 4.719 4.320 0.002 0.000 0.257 441 A C 0.233 177.813 177.584 -0.008 0.000 1.089 441 A CA -0.353 51.670 52.037 -0.022 0.000 0.794 441 A CB -0.183 18.808 19.000 -0.014 0.000 1.029 441 A HN 0.432 nan 8.150 nan 0.000 0.488 442 M N 2.181 121.782 119.600 0.001 0.000 2.217 442 M HA 0.130 4.611 4.480 0.002 0.000 0.352 442 M C 0.447 176.751 176.300 0.007 0.000 1.376 442 M CA 0.545 55.852 55.300 0.011 0.000 1.107 442 M CB 0.033 32.645 32.600 0.020 0.000 1.723 442 M HN 0.739 nan 8.290 nan 0.000 0.461 443 T N 2.355 116.913 114.554 0.006 0.000 2.899 443 T HA 0.031 4.382 4.350 0.002 0.000 0.295 443 T C 1.270 175.972 174.700 0.002 0.000 1.033 443 T CA -0.347 61.755 62.100 0.003 0.000 1.084 443 T CB 0.798 69.667 68.868 0.002 0.000 0.979 443 T HN 0.595 nan 8.240 nan 0.000 0.532 444 E N 1.150 121.351 120.200 0.000 0.000 2.331 444 E HA -0.154 4.197 4.350 0.002 0.000 0.199 444 E C 1.903 178.500 176.600 -0.005 0.000 1.008 444 E CA 1.182 57.582 56.400 -0.001 0.000 0.843 444 E CB 0.007 29.706 29.700 -0.002 0.000 0.761 444 E HN 0.768 nan 8.360 nan 0.000 0.507 445 E N 0.157 120.353 120.200 -0.007 0.000 2.051 445 E HA -0.154 4.197 4.350 0.002 0.000 0.189 445 E C 1.451 178.038 176.600 -0.023 0.000 0.979 445 E CA 1.573 57.965 56.400 -0.014 0.000 0.803 445 E CB -0.175 29.519 29.700 -0.009 0.000 0.761 445 E HN 0.202 nan 8.360 nan 0.000 0.451 446 D N 0.828 121.220 120.400 -0.012 0.000 2.123 446 D HA -0.175 4.466 4.640 0.002 0.000 0.196 446 D C 1.802 178.096 176.300 -0.009 0.000 0.992 446 D CA 1.273 55.266 54.000 -0.012 0.000 0.833 446 D CB -0.117 40.690 40.800 0.012 0.000 0.954 446 D HN 0.290 nan 8.370 nan 0.000 0.455 447 K N 0.556 120.960 120.400 0.006 0.000 2.057 447 K HA -0.049 4.272 4.320 0.002 0.000 0.207 447 K C 0.881 177.482 176.600 0.002 0.000 1.049 447 K CA 0.553 56.853 56.287 0.021 0.000 0.931 447 K CB -0.075 32.437 32.500 0.019 0.000 0.714 447 K HN 0.036 nan 8.250 nan 0.000 0.440 448 N N 1.642 120.329 118.700 -0.022 0.000 3.105 448 N HA 0.009 4.750 4.740 0.002 0.000 0.309 448 N C -0.793 174.662 175.510 -0.092 0.000 1.291 448 N CA 0.336 53.362 53.050 -0.040 0.000 1.153 448 N CB -0.205 38.262 38.487 -0.034 0.000 1.447 448 N HN 0.100 nan 8.380 nan 0.000 0.555 449 I N 0.584 121.074 120.570 -0.134 0.000 2.404 449 I HA 0.211 4.382 4.170 0.002 0.000 0.293 449 I C -0.447 175.433 176.117 -0.395 0.000 0.992 449 I CA -0.911 60.199 61.300 -0.318 0.000 1.149 449 I CB 1.081 38.796 38.000 -0.475 0.000 1.315 449 I HN -0.096 nan 8.210 nan 0.000 0.446 450 K N 6.354 126.514 120.400 -0.400 0.000 2.206 450 K HA 0.428 4.749 4.320 0.002 0.000 0.264 450 K C -1.410 174.962 176.600 -0.380 0.000 0.967 450 K CA -0.412 55.718 56.287 -0.262 0.000 0.844 450 K CB 1.285 33.714 32.500 -0.118 0.000 1.099 450 K HN 0.436 nan 8.250 nan 0.000 0.441 451 W N 0.000 121.287 121.300 -0.022 0.000 2.388 451 W HA 0.000 4.661 4.660 0.002 0.000 0.303 451 W CA 0.000 57.329 57.345 -0.026 0.000 1.226 451 W CB 0.000 29.440 29.460 -0.034 0.000 1.126 451 W HN 0.000 nan 8.180 nan 0.000 0.535