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 3gdk_1_C DATA FIRST_RESID 3 DATA SEQUENCE KATYKERAAT HPSPVAAKLF NIMHEKQTNL CASLDVRTTK ELLELVEALG DATA SEQUENCE PKICLLKTHV DILTDFSMEG TVKPLKALSA KYNFLLFEDR KFADIGNTVK DATA SEQUENCE LQYSAGVYRI AEWADITNAH GVVGPGIVSG LKQAAEEVTK EPRGLLMLAE DATA SEQUENCE LSCKGSLATG EYTKGTVDIA KSDKDFVIGF IAQRDMGGRD EGYDWLIMTP DATA SEQUENCE GVGXXXXXXX XXXXXRTVDD VVSTGSDIII VGRGLFAKGR DAKVEGERYR DATA SEQUENCE KAGWEAYLRR CGQQ 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.582 176.600 -0.030 0.000 0.988 3 K CA 0.000 56.290 56.287 0.005 0.000 0.838 3 K CB 0.000 32.528 32.500 0.047 0.000 1.064 4 A N 0.816 123.608 122.820 -0.045 0.000 2.280 4 A HA 0.483 4.802 4.320 -0.001 0.000 0.268 4 A C 0.406 177.942 177.584 -0.079 0.000 1.111 4 A CA 0.149 52.143 52.037 -0.070 0.000 0.814 4 A CB 0.024 18.969 19.000 -0.090 0.000 1.093 4 A HN 0.701 nan 8.150 nan 0.000 0.498 5 T N -2.264 112.246 114.554 -0.073 0.000 2.788 5 T HA 0.273 4.622 4.350 -0.001 0.000 0.287 5 T C 0.769 175.448 174.700 -0.035 0.000 1.007 5 T CA 0.298 62.378 62.100 -0.033 0.000 1.005 5 T CB -0.006 68.874 68.868 0.019 0.000 1.012 5 T HN 0.416 nan 8.240 nan 0.000 0.530 6 Y N 0.346 120.725 120.300 0.131 0.000 2.181 6 Y HA 0.010 4.559 4.550 -0.001 0.000 0.288 6 Y C 2.709 178.569 175.900 -0.067 0.000 1.146 6 Y CA 1.211 59.319 58.100 0.014 0.000 1.164 6 Y CB -0.756 37.850 38.460 0.242 0.000 0.982 6 Y HN 0.736 nan 8.280 nan 0.000 0.515 7 K N 0.691 121.157 120.400 0.109 0.000 2.032 7 K HA -0.236 4.083 4.320 -0.001 0.000 0.209 7 K C 1.775 178.312 176.600 -0.104 0.000 1.048 7 K CA 2.061 58.268 56.287 -0.133 0.000 0.927 7 K CB -0.127 32.093 32.500 -0.468 0.000 0.712 7 K HN 0.396 nan 8.250 nan 0.000 0.441 8 E N -0.051 120.087 120.200 -0.103 0.000 2.072 8 E HA -0.155 4.194 4.350 -0.001 0.000 0.191 8 E C 2.155 178.670 176.600 -0.142 0.000 0.985 8 E CA 1.104 57.443 56.400 -0.103 0.000 0.801 8 E CB 0.030 29.676 29.700 -0.089 0.000 0.750 8 E HN 0.285 nan 8.360 nan 0.000 0.452 9 R N 0.569 120.907 120.500 -0.271 0.000 2.120 9 R HA -0.055 4.285 4.340 -0.001 0.000 0.234 9 R C 2.314 178.459 176.300 -0.258 0.000 1.123 9 R CA 1.034 56.878 56.100 -0.427 0.000 0.975 9 R CB -0.250 29.418 30.300 -1.054 0.000 0.866 9 R HN 0.101 nan 8.270 nan 0.000 0.446 10 A N 1.221 123.949 122.820 -0.154 0.000 1.969 10 A HA -0.049 4.270 4.320 -0.001 0.000 0.218 10 A C 2.310 179.943 177.584 0.082 0.000 1.169 10 A CA 1.530 53.634 52.037 0.111 0.000 0.635 10 A CB -0.462 18.636 19.000 0.164 0.000 0.810 10 A HN 0.375 nan 8.150 nan 0.000 0.445 11 A N -0.628 122.201 122.820 0.015 0.000 2.014 11 A HA 0.029 4.349 4.320 -0.001 0.000 0.218 11 A C 2.204 179.796 177.584 0.014 0.000 1.163 11 A CA 2.132 54.177 52.037 0.013 0.000 0.652 11 A CB -0.687 18.304 19.000 -0.014 0.000 0.808 11 A HN 0.719 nan 8.150 nan 0.000 0.449 12 T N -4.623 109.934 114.554 0.004 0.000 2.971 12 T HA 0.175 4.524 4.350 -0.001 0.000 0.252 12 T C 0.625 175.328 174.700 0.005 0.000 1.022 12 T CA 0.077 62.169 62.100 -0.012 0.000 0.980 12 T CB -0.505 68.330 68.868 -0.055 0.000 1.044 12 T HN 0.448 nan 8.240 nan 0.000 0.501 13 H N 4.074 123.151 119.070 0.012 0.000 2.964 13 H HA 0.183 4.739 4.556 -0.001 0.000 0.328 13 H C -0.969 174.390 175.328 0.053 0.000 1.030 13 H CA -0.883 55.200 56.048 0.059 0.000 1.445 13 H CB 1.116 30.984 29.762 0.177 0.000 1.449 13 H HN 0.026 nan 8.280 nan 0.000 0.581 14 P HA -0.101 nan 4.420 nan 0.000 0.223 14 P C 0.090 177.489 177.300 0.165 0.000 1.151 14 P CA 0.576 63.673 63.100 -0.004 0.000 0.787 14 P CB 0.439 32.079 31.700 -0.100 0.000 0.788 15 S N 0.425 116.382 115.700 0.429 0.000 2.452 15 S HA 0.336 4.805 4.470 -0.001 0.000 0.284 15 S C -1.734 172.988 174.600 0.202 0.000 1.171 15 S CA -1.663 56.720 58.200 0.305 0.000 1.064 15 S CB 1.038 64.407 63.200 0.282 0.000 0.967 15 S HN -0.182 nan 8.310 nan 0.000 0.484 16 P HA -0.081 nan 4.420 nan 0.000 0.217 16 P C 1.510 178.839 177.300 0.049 0.000 1.150 16 P CA 0.421 63.574 63.100 0.088 0.000 0.832 16 P CB 0.117 31.861 31.700 0.073 0.000 0.787 17 V N -0.288 119.639 119.914 0.021 0.000 2.427 17 V HA -0.191 3.928 4.120 -0.001 0.000 0.248 17 V C 2.108 178.138 176.094 -0.107 0.000 1.051 17 V CA 2.196 64.475 62.300 -0.033 0.000 1.048 17 V CB -1.231 30.563 31.823 -0.048 0.000 0.666 17 V HN 0.042 nan 8.190 nan 0.000 0.456 18 A N -0.189 122.537 122.820 -0.156 0.000 1.898 18 A HA -0.013 4.306 4.320 -0.001 0.000 0.216 18 A C 2.416 179.925 177.584 -0.124 0.000 1.181 18 A CA 1.907 53.738 52.037 -0.344 0.000 0.620 18 A CB -0.946 17.616 19.000 -0.729 0.000 0.819 18 A HN 0.740 nan 8.150 nan 0.000 0.442 19 A N -0.185 122.678 122.820 0.072 0.000 1.933 19 A HA -0.181 4.138 4.320 -0.001 0.000 0.218 19 A C 2.116 179.781 177.584 0.135 0.000 1.175 19 A CA 2.089 54.247 52.037 0.202 0.000 0.628 19 A CB -0.438 18.664 19.000 0.170 0.000 0.814 19 A HN 0.561 nan 8.150 nan 0.000 0.444 20 K N -0.848 119.584 120.400 0.053 0.000 2.057 20 K HA -0.114 4.205 4.320 -0.001 0.000 0.206 20 K C 1.889 178.495 176.600 0.010 0.000 1.050 20 K CA 1.421 57.729 56.287 0.036 0.000 0.935 20 K CB -0.273 32.235 32.500 0.014 0.000 0.715 20 K HN 0.332 nan 8.250 nan 0.000 0.439 21 L N 0.453 121.628 121.223 -0.081 0.000 2.017 21 L HA -0.082 4.257 4.340 -0.001 0.000 0.208 21 L C 1.822 178.611 176.870 -0.136 0.000 1.073 21 L CA 1.688 56.430 54.840 -0.164 0.000 0.745 21 L CB -0.644 41.214 42.059 -0.335 0.000 0.894 21 L HN 0.119 nan 8.230 nan 0.000 0.432 22 F N 0.322 120.236 119.950 -0.061 0.000 2.161 22 F HA -0.210 4.316 4.527 -0.001 0.000 0.300 22 F C 2.508 178.345 175.800 0.061 0.000 1.089 22 F CA 1.440 59.425 58.000 -0.026 0.000 1.282 22 F CB -0.962 38.062 39.000 0.040 0.000 1.010 22 F HN 0.263 nan 8.300 nan 0.000 0.485 23 N N 0.326 119.181 118.700 0.258 0.000 2.188 23 N HA -0.120 4.619 4.740 -0.001 0.000 0.184 23 N C 2.106 177.726 175.510 0.184 0.000 1.018 23 N CA 1.156 54.340 53.050 0.223 0.000 0.858 23 N CB -0.343 38.238 38.487 0.157 0.000 0.989 23 N HN 0.268 nan 8.380 nan 0.000 0.426 24 I N 1.040 121.674 120.570 0.106 0.000 2.179 24 I HA -0.260 3.909 4.170 -0.001 0.000 0.242 24 I C 2.222 178.365 176.117 0.043 0.000 1.088 24 I CA 1.017 62.355 61.300 0.063 0.000 1.357 24 I CB -0.151 37.873 38.000 0.040 0.000 1.051 24 I HN 0.070 nan 8.210 nan 0.000 0.409 25 M N -0.554 119.063 119.600 0.027 0.000 2.086 25 M HA -0.261 4.218 4.480 -0.001 0.000 0.261 25 M C 2.471 178.852 176.300 0.136 0.000 1.067 25 M CA 1.989 57.284 55.300 -0.009 0.000 1.116 25 M CB -0.785 31.663 32.600 -0.253 0.000 1.348 25 M HN 0.257 nan 8.290 nan 0.000 0.407 26 H N 0.536 119.741 119.070 0.226 0.000 2.321 26 H HA -0.120 4.435 4.556 -0.001 0.000 0.300 26 H C 1.763 177.174 175.328 0.139 0.000 1.087 26 H CA 2.223 58.478 56.048 0.345 0.000 1.319 26 H CB 0.009 29.968 29.762 0.329 0.000 1.379 26 H HN 0.417 nan 8.280 nan 0.000 0.501 27 E N 0.145 120.326 120.200 -0.032 0.000 2.072 27 E HA -0.123 4.226 4.350 -0.001 0.000 0.191 27 E C 1.774 178.269 176.600 -0.175 0.000 0.985 27 E CA 1.190 57.519 56.400 -0.117 0.000 0.801 27 E CB 0.062 29.777 29.700 0.026 0.000 0.750 27 E HN 0.504 nan 8.360 nan 0.000 0.452 28 K N 0.404 120.708 120.400 -0.160 0.000 2.444 28 K HA 0.049 4.369 4.320 -0.001 0.000 0.193 28 K C -0.230 176.137 176.600 -0.389 0.000 1.024 28 K CA 0.049 56.222 56.287 -0.189 0.000 1.077 28 K CB 0.371 32.818 32.500 -0.088 0.000 0.833 28 K HN 0.067 nan 8.250 nan 0.000 0.517 29 Q N 0.847 120.243 119.800 -0.672 0.000 2.452 29 Q HA -0.184 4.156 4.340 -0.001 0.000 0.318 29 Q C -0.616 174.711 176.000 -1.121 0.000 1.386 29 Q CA 0.751 55.590 55.803 -1.606 0.000 0.872 29 Q CB -1.849 26.055 28.738 -1.391 0.000 1.151 29 Q HN 0.257 nan 8.270 nan 0.000 0.417 30 T N -0.067 114.207 114.554 -0.467 0.000 2.993 30 T HA 0.514 4.863 4.350 -0.001 0.000 0.312 30 T C -0.453 174.322 174.700 0.125 0.000 1.115 30 T CA -0.356 61.729 62.100 -0.026 0.000 1.027 30 T CB 0.930 69.763 68.868 -0.058 0.000 1.116 30 T HN 0.391 nan 8.240 nan 0.000 0.464 31 N N 3.738 122.568 118.700 0.216 0.000 2.291 31 N HA 0.230 4.969 4.740 -0.001 0.000 0.244 31 N C -0.537 175.020 175.510 0.077 0.000 1.216 31 N CA -0.497 52.604 53.050 0.084 0.000 0.879 31 N CB 0.140 38.713 38.487 0.144 0.000 1.167 31 N HN 0.397 nan 8.380 nan 0.000 0.515 32 L N 0.965 122.233 121.223 0.076 0.000 2.276 32 L HA 0.480 4.819 4.340 -0.001 0.000 0.286 32 L C -0.620 176.255 176.870 0.009 0.000 1.061 32 L CA -0.928 53.947 54.840 0.059 0.000 0.807 32 L CB 0.832 42.935 42.059 0.074 0.000 1.177 32 L HN 0.359 nan 8.230 nan 0.000 0.429 33 C N 5.734 125.041 119.300 0.010 0.000 2.322 33 C HA 0.876 5.335 4.460 -0.001 0.000 0.324 33 C C 0.377 175.354 174.990 -0.022 0.000 1.284 33 C CA -0.484 58.537 59.018 0.005 0.000 1.606 33 C CB -0.165 27.612 27.740 0.062 0.000 2.251 33 C HN 1.042 nan 8.230 nan 0.000 0.502 34 A N 4.882 127.666 122.820 -0.059 0.000 2.260 34 A HA 0.606 4.925 4.320 -0.001 0.000 0.308 34 A C 0.147 177.718 177.584 -0.020 0.000 1.254 34 A CA -0.004 51.998 52.037 -0.057 0.000 0.874 34 A CB 0.638 19.574 19.000 -0.107 0.000 1.153 34 A HN 1.069 nan 8.150 nan 0.000 0.527 35 S N 3.171 118.892 115.700 0.035 0.000 2.434 35 S HA 0.489 4.958 4.470 -0.001 0.000 0.318 35 S C -0.468 174.235 174.600 0.173 0.000 1.062 35 S CA -0.490 57.778 58.200 0.113 0.000 1.116 35 S CB -0.564 62.703 63.200 0.112 0.000 0.977 35 S HN 0.560 nan 8.310 nan 0.000 0.480 36 L N 5.684 126.974 121.223 0.111 0.000 2.314 36 L HA 0.386 4.725 4.340 -0.001 0.000 0.275 36 L C -0.201 176.593 176.870 -0.126 0.000 1.068 36 L CA -0.710 54.073 54.840 -0.095 0.000 0.894 36 L CB 0.505 42.422 42.059 -0.236 0.000 1.275 36 L HN 0.601 nan 8.230 nan 0.000 0.432 37 D N 3.357 123.579 120.400 -0.297 0.000 2.524 37 D HA 0.266 4.905 4.640 -0.001 0.000 0.222 37 D C 0.029 176.221 176.300 -0.181 0.000 1.142 37 D CA -0.259 53.448 54.000 -0.488 0.000 0.973 37 D CB 0.943 41.285 40.800 -0.763 0.000 1.025 37 D HN 0.189 nan 8.370 nan 0.000 0.519 38 V N -0.651 119.171 119.914 -0.154 0.000 3.096 38 V HA 0.511 4.631 4.120 -0.001 0.000 0.319 38 V C 1.363 177.427 176.094 -0.049 0.000 1.103 38 V CA -1.245 60.989 62.300 -0.110 0.000 1.016 38 V CB 2.255 33.964 31.823 -0.189 0.000 1.090 38 V HN 0.310 nan 8.190 nan 0.000 0.449 39 R N 0.210 120.694 120.500 -0.027 0.000 2.173 39 R HA 0.152 4.491 4.340 -0.001 0.000 0.208 39 R C 0.674 176.980 176.300 0.009 0.000 1.035 39 R CA 1.160 57.259 56.100 -0.002 0.000 1.004 39 R CB 0.127 30.428 30.300 0.003 0.000 0.917 39 R HN 1.012 nan 8.270 nan 0.000 0.462 40 T N -3.811 110.739 114.554 -0.007 0.000 2.893 40 T HA 0.239 4.588 4.350 -0.001 0.000 0.291 40 T C 0.692 175.385 174.700 -0.011 0.000 1.028 40 T CA -0.786 61.313 62.100 -0.001 0.000 0.995 40 T CB 1.999 70.862 68.868 -0.009 0.000 1.051 40 T HN -0.151 nan 8.240 nan 0.000 0.470 41 T N 0.983 115.535 114.554 -0.003 0.000 2.759 41 T HA -0.093 4.256 4.350 -0.001 0.000 0.269 41 T C 1.799 176.478 174.700 -0.036 0.000 1.042 41 T CA 1.554 63.643 62.100 -0.019 0.000 1.140 41 T CB -0.291 68.554 68.868 -0.038 0.000 0.864 41 T HN 0.747 nan 8.240 nan 0.000 0.455 42 K N 0.980 121.361 120.400 -0.033 0.000 2.032 42 K HA -0.165 4.154 4.320 -0.001 0.000 0.209 42 K C 2.214 178.787 176.600 -0.045 0.000 1.048 42 K CA 1.620 57.886 56.287 -0.034 0.000 0.927 42 K CB -0.045 32.439 32.500 -0.027 0.000 0.712 42 K HN 0.413 nan 8.250 nan 0.000 0.441 43 E N 0.565 120.732 120.200 -0.055 0.000 2.051 43 E HA -0.221 4.128 4.350 -0.001 0.000 0.192 43 E C 2.027 178.555 176.600 -0.121 0.000 0.991 43 E CA 1.171 57.519 56.400 -0.086 0.000 0.799 43 E CB -0.165 29.476 29.700 -0.098 0.000 0.748 43 E HN 0.185 nan 8.360 nan 0.000 0.449 44 L N 1.186 122.343 121.223 -0.110 0.000 1.971 44 L HA -0.217 4.122 4.340 -0.001 0.000 0.215 44 L C 2.105 178.925 176.870 -0.084 0.000 1.072 44 L CA 1.725 56.497 54.840 -0.114 0.000 0.758 44 L CB -0.478 41.543 42.059 -0.063 0.000 0.889 44 L HN 0.141 nan 8.230 nan 0.000 0.433 45 L N -0.622 120.571 121.223 -0.050 0.000 2.131 45 L HA -0.224 4.115 4.340 -0.001 0.000 0.210 45 L C 2.598 179.452 176.870 -0.026 0.000 1.092 45 L CA 1.688 56.514 54.840 -0.022 0.000 0.759 45 L CB -0.776 41.274 42.059 -0.016 0.000 0.903 45 L HN 0.518 nan 8.230 nan 0.000 0.435 46 E N 0.957 121.129 120.200 -0.046 0.000 2.031 46 E HA -0.226 4.123 4.350 -0.001 0.000 0.193 46 E C 2.347 178.907 176.600 -0.068 0.000 0.994 46 E CA 1.250 57.623 56.400 -0.045 0.000 0.800 46 E CB -0.038 29.633 29.700 -0.048 0.000 0.752 46 E HN 0.483 nan 8.360 nan 0.000 0.447 47 L N 0.540 121.696 121.223 -0.111 0.000 2.056 47 L HA -0.150 4.189 4.340 -0.001 0.000 0.207 47 L C 2.633 179.418 176.870 -0.141 0.000 1.078 47 L CA 0.627 55.382 54.840 -0.142 0.000 0.749 47 L CB -0.349 41.560 42.059 -0.251 0.000 0.901 47 L HN 0.091 nan 8.230 nan 0.000 0.433 48 V N -0.020 119.821 119.914 -0.120 0.000 2.407 48 V HA -0.279 3.841 4.120 -0.001 0.000 0.248 48 V C 2.510 178.538 176.094 -0.110 0.000 1.055 48 V CA 1.961 64.192 62.300 -0.116 0.000 1.049 48 V CB -0.451 31.377 31.823 0.008 0.000 0.662 48 V HN 0.435 nan 8.190 nan 0.000 0.455 49 E N 0.937 121.104 120.200 -0.055 0.000 2.058 49 E HA -0.206 4.143 4.350 -0.001 0.000 0.194 49 E C 2.141 178.608 176.600 -0.222 0.000 0.997 49 E CA 1.812 58.174 56.400 -0.063 0.000 0.801 49 E CB -0.496 29.216 29.700 0.019 0.000 0.746 49 E HN 0.515 nan 8.360 nan 0.000 0.450 50 A N -0.123 122.606 122.820 -0.151 0.000 1.969 50 A HA -0.052 4.267 4.320 -0.001 0.000 0.218 50 A C 2.150 179.621 177.584 -0.189 0.000 1.169 50 A CA 1.268 53.219 52.037 -0.143 0.000 0.635 50 A CB -0.392 18.561 19.000 -0.079 0.000 0.810 50 A HN 0.334 nan 8.150 nan 0.000 0.445 51 L N -1.346 119.746 121.223 -0.219 0.000 2.416 51 L HA 0.133 4.472 4.340 -0.001 0.000 0.216 51 L C 2.638 179.322 176.870 -0.309 0.000 1.098 51 L CA 0.418 55.124 54.840 -0.224 0.000 0.840 51 L CB -0.512 41.425 42.059 -0.202 0.000 0.981 51 L HN 0.425 nan 8.230 nan 0.000 0.462 52 G N 2.009 110.553 108.800 -0.427 0.000 2.624 52 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.221 52 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.221 52 G C -0.754 174.066 174.900 -0.132 0.000 1.169 52 G CA 1.140 46.035 45.100 -0.343 0.000 0.771 52 G HN 0.314 nan 8.290 nan 0.000 0.598 53 P HA 0.019 nan 4.420 nan 0.000 0.220 53 P C 1.552 178.840 177.300 -0.021 0.000 1.148 53 P CA 1.076 64.167 63.100 -0.015 0.000 0.803 53 P CB 0.180 31.860 31.700 -0.033 0.000 0.782 54 K N -0.611 119.747 120.400 -0.069 0.000 2.374 54 K HA 0.233 4.552 4.320 -0.001 0.000 0.196 54 K C 1.127 177.700 176.600 -0.046 0.000 1.023 54 K CA -0.016 56.241 56.287 -0.049 0.000 1.103 54 K CB 0.095 32.572 32.500 -0.037 0.000 0.848 54 K HN 0.352 nan 8.250 nan 0.000 0.528 55 I N -2.991 117.536 120.570 -0.071 0.000 2.910 55 I HA 0.308 4.477 4.170 -0.001 0.000 0.310 55 I C 1.147 177.261 176.117 -0.006 0.000 1.043 55 I CA -1.028 60.228 61.300 -0.074 0.000 1.053 55 I CB 1.973 39.860 38.000 -0.188 0.000 1.242 55 I HN -0.101 nan 8.210 nan 0.000 0.452 56 C N 2.073 121.374 119.300 0.003 0.000 3.019 56 C HA 0.636 5.095 4.460 -0.001 0.000 0.295 56 C C 0.038 175.080 174.990 0.086 0.000 1.256 56 C CA -0.198 58.846 59.018 0.043 0.000 1.706 56 C CB -0.264 27.456 27.740 -0.033 0.000 2.153 56 C HN 0.718 nan 8.230 nan 0.000 0.618 57 L N 0.798 122.045 121.223 0.039 0.000 2.513 57 L HA 0.770 5.110 4.340 -0.001 0.000 0.261 57 L C -1.492 175.381 176.870 0.006 0.000 0.945 57 L CA -0.634 54.257 54.840 0.085 0.000 0.848 57 L CB 1.967 44.071 42.059 0.074 0.000 1.334 57 L HN 0.229 nan 8.230 nan 0.000 0.407 58 L N 4.060 125.316 121.223 0.055 0.000 2.325 58 L HA 0.604 4.943 4.340 -0.001 0.000 0.281 58 L C -0.746 176.165 176.870 0.069 0.000 1.004 58 L CA -0.243 54.573 54.840 -0.040 0.000 0.823 58 L CB 1.237 43.210 42.059 -0.144 0.000 1.236 58 L HN 0.708 nan 8.230 nan 0.000 0.415 59 K N 3.310 123.695 120.400 -0.025 0.000 2.240 59 K HA 0.567 4.886 4.320 -0.001 0.000 0.271 59 K C -0.406 176.097 176.600 -0.162 0.000 1.018 59 K CA -0.325 55.843 56.287 -0.200 0.000 0.874 59 K CB 0.815 33.042 32.500 -0.455 0.000 1.098 59 K HN 0.771 nan 8.250 nan 0.000 0.458 60 T N 1.145 115.612 114.554 -0.147 0.000 2.927 60 T HA 0.341 4.690 4.350 -0.001 0.000 0.281 60 T C -0.352 174.175 174.700 -0.289 0.000 0.998 60 T CA -0.704 61.382 62.100 -0.024 0.000 1.019 60 T CB 0.901 69.866 68.868 0.162 0.000 1.061 60 T HN 0.662 nan 8.240 nan 0.000 0.518 61 H N 0.525 119.556 119.070 -0.065 0.000 2.439 61 H HA 0.342 4.897 4.556 -0.002 0.000 0.228 61 H C 1.281 176.538 175.328 -0.119 0.000 1.423 61 H CA -0.553 55.425 56.048 -0.116 0.000 1.386 61 H CB 0.176 29.875 29.762 -0.107 0.000 1.641 61 H HN 0.534 nan 8.280 nan 0.000 0.508 62 V N -1.956 117.904 119.914 -0.091 0.000 2.568 62 V HA -0.228 3.892 4.120 -0.001 0.000 0.253 62 V C 1.612 177.515 176.094 -0.318 0.000 1.072 62 V CA 1.863 64.037 62.300 -0.210 0.000 1.084 62 V CB 0.135 31.670 31.823 -0.480 0.000 0.676 62 V HN 0.448 nan 8.190 nan 0.000 0.469 63 D N 1.327 121.497 120.400 -0.384 0.000 2.265 63 D HA -0.087 4.552 4.640 -0.001 0.000 0.208 63 D C 1.852 178.125 176.300 -0.046 0.000 0.977 63 D CA 2.143 55.992 54.000 -0.252 0.000 0.871 63 D CB -0.015 40.655 40.800 -0.217 0.000 0.925 63 D HN 0.817 nan 8.370 nan 0.000 0.485 64 I N -2.624 117.937 120.570 -0.016 0.000 4.018 64 I HA 0.168 4.337 4.170 -0.001 0.000 0.337 64 I C 0.361 176.506 176.117 0.046 0.000 1.327 64 I CA -0.261 61.050 61.300 0.017 0.000 1.100 64 I CB 0.140 38.139 38.000 -0.003 0.000 1.025 64 I HN -0.265 nan 8.210 nan 0.000 0.396 65 L N 2.620 123.892 121.223 0.081 0.000 2.367 65 L HA 0.154 4.493 4.340 -0.001 0.000 0.275 65 L C 1.749 178.703 176.870 0.140 0.000 1.129 65 L CA 0.037 54.948 54.840 0.118 0.000 0.839 65 L CB 1.581 43.759 42.059 0.199 0.000 1.133 65 L HN 0.351 nan 8.230 nan 0.000 0.453 66 T N -2.842 111.771 114.554 0.098 0.000 3.043 66 T HA -0.035 4.314 4.350 -0.001 0.000 0.263 66 T C 0.571 175.329 174.700 0.098 0.000 1.094 66 T CA 0.494 62.647 62.100 0.089 0.000 1.127 66 T CB -0.149 68.750 68.868 0.052 0.000 0.905 66 T HN 0.679 nan 8.240 nan 0.000 0.490 67 D N 0.346 120.806 120.400 0.100 0.000 2.891 67 D HA 0.228 4.867 4.640 -0.001 0.000 0.312 67 D C -0.400 175.950 176.300 0.084 0.000 1.354 67 D CA -1.101 52.941 54.000 0.071 0.000 0.838 67 D CB -1.070 39.742 40.800 0.021 0.000 1.117 67 D HN 0.372 nan 8.370 nan 0.000 0.473 68 F N 2.393 122.367 119.950 0.041 0.000 2.529 68 F HA 0.405 4.932 4.527 -0.000 0.000 0.365 68 F C 0.141 175.937 175.800 -0.007 0.000 1.102 68 F CA 0.086 58.115 58.000 0.048 0.000 1.271 68 F CB 0.778 39.891 39.000 0.189 0.000 1.120 68 F HN 0.140 nan 8.300 nan 0.000 0.579 69 S N 6.591 121.619 115.700 -1.120 0.000 2.542 69 S HA 0.292 4.761 4.470 -0.001 0.000 0.276 69 S C 0.153 174.203 174.600 -0.915 0.000 1.148 69 S CA -1.044 56.676 58.200 -0.800 0.000 0.886 69 S CB 1.340 64.330 63.200 -0.349 0.000 1.109 69 S HN 0.651 nan 8.310 nan 0.000 0.458 70 M N 1.388 120.646 119.600 -0.570 0.000 2.108 70 M HA -0.043 4.436 4.480 -0.001 0.000 0.261 70 M C 1.978 178.106 176.300 -0.286 0.000 1.066 70 M CA 2.006 57.089 55.300 -0.362 0.000 1.107 70 M CB -1.528 30.997 32.600 -0.125 0.000 1.356 70 M HN 0.976 nan 8.290 nan 0.000 0.406 71 E N -0.310 119.753 120.200 -0.228 0.000 2.076 71 E HA -0.023 4.327 4.350 -0.001 0.000 0.190 71 E C 1.991 178.486 176.600 -0.176 0.000 0.979 71 E CA 1.515 57.817 56.400 -0.164 0.000 0.807 71 E CB -0.439 29.190 29.700 -0.118 0.000 0.761 71 E HN 0.442 nan 8.360 nan 0.000 0.454 72 G N -1.368 107.302 108.800 -0.215 0.000 2.539 72 G HA2 -0.074 3.885 3.960 -0.001 0.000 0.215 72 G HA3 -0.074 3.885 3.960 -0.001 0.000 0.215 72 G C 1.397 176.171 174.900 -0.209 0.000 1.141 72 G CA 1.043 46.034 45.100 -0.183 0.000 0.806 72 G HN 0.299 nan 8.290 nan 0.000 0.533 73 T N 0.060 114.419 114.554 -0.326 0.000 3.156 73 T HA 0.067 4.416 4.350 -0.001 0.000 0.236 73 T C 2.455 176.967 174.700 -0.313 0.000 0.978 73 T CA 0.604 62.519 62.100 -0.308 0.000 1.240 73 T CB -0.247 68.386 68.868 -0.391 0.000 0.951 73 T HN -0.057 nan 8.240 nan 0.000 0.420 74 V N 2.372 122.014 119.914 -0.454 0.000 2.287 74 V HA -0.192 3.927 4.120 -0.001 0.000 0.248 74 V C 2.558 178.506 176.094 -0.243 0.000 1.053 74 V CA 1.926 63.949 62.300 -0.462 0.000 1.027 74 V CB -0.606 30.869 31.823 -0.581 0.000 0.646 74 V HN 0.414 nan 8.190 nan 0.000 0.447 75 K N 0.728 121.014 120.400 -0.191 0.000 1.991 75 K HA -0.172 4.147 4.320 -0.001 0.000 0.212 75 K C 0.028 176.577 176.600 -0.085 0.000 1.049 75 K CA 2.156 58.376 56.287 -0.112 0.000 0.932 75 K CB -1.237 31.203 32.500 -0.099 0.000 0.717 75 K HN 0.442 nan 8.250 nan 0.000 0.441 76 P HA -0.173 nan 4.420 nan 0.000 0.218 76 P C 1.515 178.801 177.300 -0.023 0.000 1.149 76 P CA 0.966 64.037 63.100 -0.049 0.000 0.817 76 P CB 0.016 31.687 31.700 -0.049 0.000 0.785 77 L N 0.180 121.377 121.223 -0.044 0.000 2.017 77 L HA -0.094 4.246 4.340 -0.001 0.000 0.208 77 L C 2.388 179.273 176.870 0.025 0.000 1.073 77 L CA 2.011 56.858 54.840 0.013 0.000 0.745 77 L CB -1.133 40.900 42.059 -0.044 0.000 0.894 77 L HN -0.235 nan 8.230 nan 0.000 0.432 78 K N -0.373 120.018 120.400 -0.014 0.000 2.097 78 K HA -0.048 4.271 4.320 -0.001 0.000 0.206 78 K C 2.080 178.645 176.600 -0.059 0.000 1.049 78 K CA 1.284 57.562 56.287 -0.015 0.000 0.933 78 K CB -0.661 31.842 32.500 0.005 0.000 0.717 78 K HN 0.441 nan 8.250 nan 0.000 0.442 79 A N 1.356 124.148 122.820 -0.047 0.000 1.883 79 A HA -0.145 4.174 4.320 -0.001 0.000 0.217 79 A C 2.344 179.883 177.584 -0.075 0.000 1.186 79 A CA 1.325 53.326 52.037 -0.059 0.000 0.624 79 A CB -0.645 18.330 19.000 -0.041 0.000 0.822 79 A HN 0.204 nan 8.150 nan 0.000 0.444 80 L N -0.494 120.724 121.223 -0.008 0.000 2.046 80 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 80 L C 2.867 179.632 176.870 -0.176 0.000 1.077 80 L CA 1.431 56.330 54.840 0.098 0.000 0.747 80 L CB -0.446 41.809 42.059 0.326 0.000 0.896 80 L HN 0.328 nan 8.230 nan 0.000 0.432 81 S N -0.058 115.353 115.700 -0.483 0.000 2.370 81 S HA -0.197 4.273 4.470 -0.001 0.000 0.226 81 S C 2.165 176.408 174.600 -0.595 0.000 1.033 81 S CA 1.294 58.829 58.200 -1.108 0.000 1.011 81 S CB -0.302 62.544 63.200 -0.589 0.000 0.852 81 S HN 0.514 nan 8.310 nan 0.000 0.457 82 A N 1.622 124.256 122.820 -0.310 0.000 1.872 82 A HA -0.076 4.243 4.320 -0.001 0.000 0.214 82 A C 2.020 179.480 177.584 -0.206 0.000 1.187 82 A CA 1.722 53.638 52.037 -0.202 0.000 0.614 82 A CB -0.537 18.382 19.000 -0.134 0.000 0.826 82 A HN 0.462 nan 8.150 nan 0.000 0.442 83 K N -1.593 118.660 120.400 -0.245 0.000 2.009 83 K HA -0.188 4.131 4.320 -0.001 0.000 0.210 83 K C 1.412 177.769 176.600 -0.405 0.000 1.049 83 K CA 2.017 58.088 56.287 -0.360 0.000 0.929 83 K CB -0.323 31.874 32.500 -0.505 0.000 0.714 83 K HN 0.519 nan 8.250 nan 0.000 0.440 84 Y N 0.238 120.512 120.300 -0.043 0.000 2.457 84 Y HA 0.151 4.699 4.550 -0.004 0.000 0.263 84 Y C -0.034 175.901 175.900 0.059 0.000 1.164 84 Y CA -0.016 58.127 58.100 0.071 0.000 1.274 84 Y CB -0.038 38.591 38.460 0.281 0.000 1.097 84 Y HN 0.246 nan 8.280 nan 0.000 0.523 85 N N 1.036 119.728 118.700 -0.013 0.000 2.568 85 N HA -0.217 4.522 4.740 -0.001 0.000 0.277 85 N C -1.463 174.110 175.510 0.105 0.000 1.200 85 N CA 0.793 53.830 53.050 -0.021 0.000 0.702 85 N CB -1.394 37.111 38.487 0.030 0.000 0.889 85 N HN 0.352 nan 8.380 nan 0.000 0.546 86 F N -0.593 119.397 119.950 0.067 0.000 2.668 86 F HA 0.704 5.229 4.527 -0.003 0.000 0.309 86 F C -0.850 174.983 175.800 0.055 0.000 1.117 86 F CA -1.347 56.682 58.000 0.050 0.000 0.951 86 F CB 0.893 39.926 39.000 0.056 0.000 1.323 86 F HN -0.055 nan 8.300 nan 0.000 0.451 87 L N 2.234 123.653 121.223 0.327 0.000 2.387 87 L HA 0.601 4.940 4.340 -0.001 0.000 0.266 87 L C -0.578 176.507 176.870 0.359 0.000 1.059 87 L CA -1.173 53.801 54.840 0.225 0.000 0.801 87 L CB 1.631 43.749 42.059 0.099 0.000 1.223 87 L HN 0.601 nan 8.230 nan 0.000 0.456 88 L N 1.667 123.066 121.223 0.294 0.000 2.307 88 L HA 0.419 4.759 4.340 -0.001 0.000 0.284 88 L C -1.004 176.063 176.870 0.329 0.000 1.023 88 L CA -0.299 54.758 54.840 0.361 0.000 0.810 88 L CB 1.637 43.959 42.059 0.439 0.000 1.231 88 L HN 0.337 nan 8.230 nan 0.000 0.423 89 F N 3.620 123.635 119.950 0.108 0.000 2.577 89 F HA 0.398 4.924 4.527 -0.001 0.000 0.344 89 F C -0.192 175.601 175.800 -0.011 0.000 1.145 89 F CA -1.451 56.556 58.000 0.011 0.000 0.996 89 F CB 1.252 40.236 39.000 -0.028 0.000 1.248 89 F HN 0.422 nan 8.300 nan 0.000 0.447 90 E N 3.449 123.755 120.200 0.177 0.000 2.289 90 E HA 0.128 4.477 4.350 -0.001 0.000 0.278 90 E C 0.429 176.856 176.600 -0.290 0.000 1.032 90 E CA 0.280 56.633 56.400 -0.079 0.000 0.854 90 E CB 1.224 30.866 29.700 -0.096 0.000 1.046 90 E HN 0.720 nan 8.360 nan 0.000 0.409 91 D N 3.337 123.404 120.400 -0.555 0.000 2.219 91 D HA -0.123 4.516 4.640 -0.001 0.000 0.205 91 D C 0.304 176.369 176.300 -0.391 0.000 0.970 91 D CA 0.376 54.006 54.000 -0.617 0.000 0.851 91 D CB 0.091 40.382 40.800 -0.849 0.000 0.943 91 D HN 0.424 nan 8.370 nan 0.000 0.488 92 R N 1.138 121.396 120.500 -0.404 0.000 2.584 92 R HA -0.120 4.219 4.340 -0.001 0.000 0.315 92 R C -0.557 175.376 176.300 -0.611 0.000 0.863 92 R CA 0.524 56.299 56.100 -0.541 0.000 1.139 92 R CB 0.135 29.975 30.300 -0.768 0.000 0.880 92 R HN 0.059 nan 8.270 nan 0.000 0.413 93 K N 5.942 126.100 120.400 -0.403 0.000 2.127 93 K HA 0.068 4.388 4.320 -0.001 0.000 0.261 93 K C -0.667 175.821 176.600 -0.187 0.000 1.129 93 K CA -0.174 55.942 56.287 -0.286 0.000 0.993 93 K CB 0.203 32.600 32.500 -0.171 0.000 1.410 93 K HN 0.319 nan 8.250 nan 0.000 0.380 94 F N 1.448 121.381 119.950 -0.028 0.000 2.607 94 F HA -0.016 4.510 4.527 -0.001 0.000 0.374 94 F C 1.147 177.006 175.800 0.098 0.000 1.104 94 F CA 0.204 58.213 58.000 0.014 0.000 1.296 94 F CB 0.656 39.624 39.000 -0.052 0.000 1.085 94 F HN 0.480 nan 8.300 nan 0.000 0.584 95 A N 2.664 125.656 122.820 0.286 0.000 3.339 95 A HA 0.398 4.718 4.320 -0.001 0.000 0.219 95 A C -0.727 176.946 177.584 0.148 0.000 0.974 95 A CA -0.343 51.829 52.037 0.225 0.000 1.050 95 A CB -0.143 18.977 19.000 0.200 0.000 1.271 95 A HN 0.649 nan 8.150 nan 0.000 0.565 96 D N -0.369 120.117 120.400 0.144 0.000 2.768 96 D HA 0.638 5.278 4.640 -0.001 0.000 0.327 96 D C -0.741 175.602 176.300 0.072 0.000 1.302 96 D CA 0.063 54.121 54.000 0.098 0.000 0.897 96 D CB 2.126 42.986 40.800 0.100 0.000 1.420 96 D HN 0.492 nan 8.370 nan 0.000 0.494 97 I N -3.209 117.392 120.570 0.051 0.000 3.516 97 I HA 0.845 5.014 4.170 -0.001 0.000 0.307 97 I C 0.920 177.052 176.117 0.025 0.000 1.157 97 I CA -0.350 60.968 61.300 0.030 0.000 0.983 97 I CB 1.278 39.292 38.000 0.024 0.000 1.351 97 I HN 0.603 nan 8.210 nan 0.000 0.484 98 G N 1.798 110.606 108.800 0.013 0.000 2.578 98 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.275 98 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.275 98 G C 0.151 175.060 174.900 0.016 0.000 1.271 98 G CA 0.948 46.055 45.100 0.012 0.000 0.941 98 G HN 0.962 nan 8.290 nan 0.000 0.564 99 N N -0.475 118.236 118.700 0.018 0.000 2.289 99 N HA -0.004 4.735 4.740 -0.001 0.000 0.184 99 N C 2.494 178.027 175.510 0.038 0.000 1.016 99 N CA 1.961 55.025 53.050 0.023 0.000 0.872 99 N CB -0.216 38.283 38.487 0.020 0.000 0.973 99 N HN 0.564 nan 8.380 nan 0.000 0.433 100 T N -0.671 113.910 114.554 0.044 0.000 2.674 100 T HA -0.111 4.238 4.350 -0.001 0.000 0.265 100 T C 1.944 176.695 174.700 0.086 0.000 1.039 100 T CA 1.073 63.211 62.100 0.063 0.000 1.150 100 T CB -0.565 68.340 68.868 0.062 0.000 0.864 100 T HN 0.027 nan 8.240 nan 0.000 0.427 101 V N 1.196 121.155 119.914 0.075 0.000 2.427 101 V HA -0.133 3.986 4.120 -0.001 0.000 0.248 101 V C 2.330 178.447 176.094 0.037 0.000 1.051 101 V CA 1.679 64.026 62.300 0.079 0.000 1.048 101 V CB -0.396 31.450 31.823 0.038 0.000 0.666 101 V HN 0.455 nan 8.190 nan 0.000 0.456 102 K N -0.344 120.076 120.400 0.033 0.000 2.032 102 K HA -0.147 4.173 4.320 -0.001 0.000 0.209 102 K C 2.017 178.665 176.600 0.081 0.000 1.048 102 K CA 1.732 58.050 56.287 0.053 0.000 0.927 102 K CB -0.296 32.221 32.500 0.028 0.000 0.712 102 K HN 0.412 nan 8.250 nan 0.000 0.441 103 L N 0.905 122.174 121.223 0.076 0.000 2.156 103 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 103 L C 2.347 179.299 176.870 0.136 0.000 1.095 103 L CA 1.001 55.891 54.840 0.082 0.000 0.770 103 L CB -0.303 41.797 42.059 0.068 0.000 0.914 103 L HN 0.232 nan 8.230 nan 0.000 0.439 104 Q N -1.182 118.732 119.800 0.191 0.000 2.224 104 Q HA -0.224 4.115 4.340 -0.001 0.000 0.203 104 Q C 1.886 178.144 176.000 0.431 0.000 0.970 104 Q CA 1.483 57.468 55.803 0.303 0.000 0.865 104 Q CB -0.054 28.909 28.738 0.376 0.000 0.922 104 Q HN 0.465 nan 8.270 nan 0.000 0.445 105 Y N 0.181 120.538 120.300 0.095 0.000 2.301 105 Y HA -0.052 4.497 4.550 -0.002 0.000 0.295 105 Y C 2.335 178.227 175.900 -0.012 0.000 1.119 105 Y CA 1.218 59.280 58.100 -0.063 0.000 1.162 105 Y CB -0.124 38.051 38.460 -0.476 0.000 1.046 105 Y HN 0.085 nan 8.280 nan 0.000 0.538 106 S N -0.163 115.481 115.700 -0.093 0.000 2.475 106 S HA 0.445 4.914 4.470 -0.001 0.000 0.224 106 S C 1.213 175.788 174.600 -0.041 0.000 1.042 106 S CA 0.159 58.244 58.200 -0.192 0.000 0.935 106 S CB -0.339 62.767 63.200 -0.156 0.000 0.801 106 S HN 0.405 nan 8.310 nan 0.000 0.509 107 A N 1.271 124.113 122.820 0.037 0.000 3.936 107 A HA 0.837 5.156 4.320 -0.001 0.000 0.160 107 A C 1.202 178.849 177.584 0.105 0.000 1.286 107 A CA -0.126 51.949 52.037 0.063 0.000 1.236 107 A CB -0.774 18.257 19.000 0.051 0.000 1.604 107 A HN 1.673 nan 8.150 nan 0.000 0.674 108 G N -2.318 106.534 108.800 0.086 0.000 2.697 108 G HA2 -0.020 3.939 3.960 -0.001 0.000 0.240 108 G HA3 -0.020 3.939 3.960 -0.001 0.000 0.240 108 G C 0.880 175.801 174.900 0.035 0.000 1.346 108 G CA 1.255 46.401 45.100 0.076 0.000 0.887 108 G HN 2.029 nan 8.290 nan 0.000 0.569 109 V N -3.456 116.405 119.914 -0.088 0.000 2.591 109 V HA 0.052 4.171 4.120 -0.001 0.000 0.249 109 V C 2.275 178.353 176.094 -0.026 0.000 1.053 109 V CA 2.438 64.655 62.300 -0.138 0.000 1.068 109 V CB -1.056 30.575 31.823 -0.321 0.000 0.689 109 V HN 0.757 nan 8.190 nan 0.000 0.462 110 Y N 0.907 121.294 120.300 0.145 0.000 2.314 110 Y HA 0.230 4.779 4.550 -0.002 0.000 0.293 110 Y C 1.799 177.944 175.900 0.409 0.000 1.129 110 Y CA 0.308 58.483 58.100 0.126 0.000 1.201 110 Y CB -0.606 37.784 38.460 -0.117 0.000 0.999 110 Y HN 0.194 nan 8.280 nan 0.000 0.541 111 R N 0.075 120.794 120.500 0.365 0.000 3.301 111 R HA -0.252 4.087 4.340 -0.001 0.000 0.249 111 R C 0.832 177.231 176.300 0.165 0.000 0.964 111 R CA 0.517 56.763 56.100 0.242 0.000 0.653 111 R CB -2.254 28.201 30.300 0.259 0.000 1.043 111 R HN 0.443 nan 8.270 nan 0.000 0.454 112 I N -0.375 120.220 120.570 0.042 0.000 2.145 112 I HA -0.391 3.779 4.170 -0.001 0.000 0.244 112 I C 2.653 178.321 176.117 -0.748 0.000 1.075 112 I CA 1.925 62.934 61.300 -0.484 0.000 1.332 112 I CB -0.396 37.535 38.000 -0.115 0.000 1.033 112 I HN 0.573 nan 8.210 nan 0.000 0.410 113 A N 0.158 122.568 122.820 -0.683 0.000 2.032 113 A HA -0.250 4.069 4.320 -0.001 0.000 0.221 113 A C 2.178 179.523 177.584 -0.399 0.000 1.165 113 A CA 1.824 53.353 52.037 -0.847 0.000 0.645 113 A CB -0.635 17.568 19.000 -1.328 0.000 0.807 113 A HN 0.520 nan 8.150 nan 0.000 0.453 114 E N -1.304 118.748 120.200 -0.248 0.000 2.268 114 E HA -0.141 4.209 4.350 -0.001 0.000 0.195 114 E C 1.567 178.245 176.600 0.130 0.000 0.995 114 E CA 1.248 57.645 56.400 -0.005 0.000 0.836 114 E CB -0.107 29.685 29.700 0.154 0.000 0.763 114 E HN 1.070 nan 8.360 nan 0.000 0.491 115 W N -1.625 119.708 121.300 0.056 0.000 2.701 115 W HA 0.488 5.149 4.660 0.002 0.000 0.254 115 W C 0.094 176.676 176.519 0.105 0.000 1.017 115 W CA -0.243 57.150 57.345 0.081 0.000 1.326 115 W CB -0.023 29.501 29.460 0.106 0.000 0.881 115 W HN -0.193 nan 8.180 nan 0.000 0.647 116 A N 3.118 125.693 122.820 -0.409 0.000 2.350 116 A HA 0.198 4.518 4.320 -0.001 0.000 0.293 116 A C 1.077 178.654 177.584 -0.012 0.000 1.231 116 A CA 0.127 52.036 52.037 -0.212 0.000 0.883 116 A CB 0.164 18.863 19.000 -0.501 0.000 1.133 116 A HN 0.159 nan 8.150 nan 0.000 0.533 117 D N 1.850 122.296 120.400 0.076 0.000 2.117 117 D HA -0.076 4.563 4.640 -0.001 0.000 0.197 117 D C 0.418 176.714 176.300 -0.007 0.000 0.987 117 D CA 1.636 55.664 54.000 0.046 0.000 0.829 117 D CB 0.163 40.992 40.800 0.050 0.000 0.961 117 D HN 0.605 nan 8.370 nan 0.000 0.460 118 I N -0.020 120.540 120.570 -0.017 0.000 2.647 118 I HA 0.183 4.353 4.170 -0.001 0.000 0.295 118 I C -0.021 176.083 176.117 -0.023 0.000 1.078 118 I CA -0.484 60.720 61.300 -0.160 0.000 1.048 118 I CB 2.485 40.245 38.000 -0.400 0.000 1.239 118 I HN -0.155 nan 8.210 nan 0.000 0.421 119 T N 0.730 115.217 114.554 -0.111 0.000 2.838 119 T HA 0.667 5.016 4.350 -0.001 0.000 0.292 119 T C -1.049 173.655 174.700 0.006 0.000 1.113 119 T CA -0.988 61.180 62.100 0.113 0.000 1.008 119 T CB 2.013 70.936 68.868 0.092 0.000 1.259 119 T HN 0.627 nan 8.240 nan 0.000 0.520 120 N N -0.681 118.128 118.700 0.181 0.000 2.284 120 N HA 0.738 5.477 4.740 -0.001 0.000 0.289 120 N C -1.541 174.006 175.510 0.062 0.000 1.179 120 N CA -1.010 52.071 53.050 0.053 0.000 0.774 120 N CB 1.868 40.431 38.487 0.126 0.000 1.548 120 N HN 1.138 nan 8.380 nan 0.000 0.473 121 A N 0.057 122.862 122.820 -0.025 0.000 2.498 121 A HA 0.540 4.859 4.320 -0.001 0.000 0.298 121 A C -1.353 176.212 177.584 -0.031 0.000 1.075 121 A CA -0.737 51.307 52.037 0.012 0.000 0.714 121 A CB 0.985 20.011 19.000 0.043 0.000 1.299 121 A HN 0.747 nan 8.150 nan 0.000 0.407 122 H N 0.842 119.971 119.070 0.098 0.000 2.646 122 H HA 0.283 4.838 4.556 -0.001 0.000 0.325 122 H C 1.406 176.792 175.328 0.096 0.000 1.075 122 H CA 0.926 57.049 56.048 0.126 0.000 1.421 122 H CB 1.632 31.472 29.762 0.131 0.000 1.461 122 H HN 0.853 nan 8.280 nan 0.000 0.525 123 G N 2.567 111.475 108.800 0.180 0.000 2.813 123 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.209 123 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.209 123 G C 1.617 176.511 174.900 -0.009 0.000 1.150 123 G CA 0.218 45.321 45.100 0.005 0.000 0.785 123 G HN 0.512 nan 8.290 nan 0.000 0.535 124 V N 1.682 121.687 119.914 0.152 0.000 2.439 124 V HA -0.219 3.900 4.120 -0.001 0.000 0.253 124 V C 2.890 179.036 176.094 0.087 0.000 1.074 124 V CA 2.338 64.750 62.300 0.186 0.000 1.076 124 V CB -0.127 31.873 31.823 0.295 0.000 0.664 124 V HN 0.378 nan 8.190 nan 0.000 0.461 125 V N -1.124 118.837 119.914 0.080 0.000 3.510 125 V HA 0.548 4.667 4.120 -0.001 0.000 0.270 125 V C 1.045 177.157 176.094 0.030 0.000 1.201 125 V CA 0.536 62.869 62.300 0.054 0.000 1.166 125 V CB -1.459 30.402 31.823 0.064 0.000 0.825 125 V HN 1.209 nan 8.190 nan 0.000 0.484 126 G N 0.137 108.944 108.800 0.013 0.000 2.712 126 G HA2 -0.117 3.843 3.960 -0.001 0.000 0.683 126 G HA3 -0.117 3.843 3.960 -0.001 0.000 0.683 126 G C -1.473 173.428 174.900 0.001 0.000 1.320 126 G CA -0.326 44.772 45.100 -0.002 0.000 0.847 126 G HN 0.292 nan 8.290 nan 0.000 0.553 127 P HA -0.081 nan 4.420 nan 0.000 0.219 127 P C 2.004 179.311 177.300 0.010 0.000 1.144 127 P CA 2.157 65.260 63.100 0.006 0.000 0.806 127 P CB -0.162 31.543 31.700 0.009 0.000 0.771 128 G N -0.352 108.454 108.800 0.009 0.000 2.462 128 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.220 128 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.220 128 G C 1.471 176.373 174.900 0.004 0.000 1.121 128 G CA 0.297 45.401 45.100 0.007 0.000 0.758 128 G HN 0.327 nan 8.290 nan 0.000 0.559 129 I N 0.091 120.668 120.570 0.012 0.000 2.439 129 I HA -0.092 4.077 4.170 -0.001 0.000 0.251 129 I C 2.552 178.669 176.117 0.000 0.000 1.139 129 I CA 0.601 61.905 61.300 0.006 0.000 1.438 129 I CB 0.157 38.176 38.000 0.031 0.000 1.085 129 I HN 0.068 nan 8.210 nan 0.000 0.427 130 V N 0.749 120.679 119.914 0.027 0.000 2.283 130 V HA -0.230 3.889 4.120 -0.001 0.000 0.243 130 V C 2.663 178.789 176.094 0.053 0.000 1.039 130 V CA 1.970 64.324 62.300 0.090 0.000 1.016 130 V CB -0.812 31.066 31.823 0.092 0.000 0.650 130 V HN 0.644 nan 8.190 nan 0.000 0.449 131 S N 0.941 116.642 115.700 0.003 0.000 2.382 131 S HA -0.098 4.371 4.470 -0.001 0.000 0.228 131 S C 2.075 176.624 174.600 -0.084 0.000 1.027 131 S CA 1.446 59.617 58.200 -0.048 0.000 0.991 131 S CB -0.932 62.253 63.200 -0.026 0.000 0.823 131 S HN 0.539 nan 8.310 nan 0.000 0.469 132 G N 2.092 110.858 108.800 -0.057 0.000 2.433 132 G HA2 -0.018 3.941 3.960 -0.001 0.000 0.216 132 G HA3 -0.018 3.941 3.960 -0.001 0.000 0.216 132 G C 1.477 176.321 174.900 -0.092 0.000 1.186 132 G CA 0.888 45.952 45.100 -0.061 0.000 0.779 132 G HN 0.496 nan 8.290 nan 0.000 0.543 133 L N 0.259 121.409 121.223 -0.121 0.000 2.083 133 L HA -0.035 4.304 4.340 -0.001 0.000 0.209 133 L C 2.823 179.551 176.870 -0.237 0.000 1.083 133 L CA 1.361 56.092 54.840 -0.181 0.000 0.752 133 L CB -0.322 41.571 42.059 -0.277 0.000 0.899 133 L HN 0.234 nan 8.230 nan 0.000 0.433 134 K N 0.310 120.380 120.400 -0.550 0.000 2.026 134 K HA -0.275 4.045 4.320 -0.001 0.000 0.208 134 K C 2.178 178.462 176.600 -0.525 0.000 1.048 134 K CA 1.778 57.355 56.287 -1.184 0.000 0.929 134 K CB -0.069 31.868 32.500 -0.937 0.000 0.713 134 K HN 0.276 nan 8.250 nan 0.000 0.439 135 Q N -0.155 119.477 119.800 -0.281 0.000 2.084 135 Q HA -0.152 4.187 4.340 -0.001 0.000 0.202 135 Q C 1.886 177.824 176.000 -0.103 0.000 0.978 135 Q CA 1.586 57.294 55.803 -0.158 0.000 0.844 135 Q CB -0.160 28.518 28.738 -0.100 0.000 0.898 135 Q HN 0.443 nan 8.270 nan 0.000 0.426 136 A N 0.581 123.370 122.820 -0.052 0.000 1.933 136 A HA -0.108 4.212 4.320 -0.001 0.000 0.218 136 A C 2.245 179.818 177.584 -0.018 0.000 1.175 136 A CA 1.581 53.620 52.037 0.003 0.000 0.628 136 A CB -0.894 18.178 19.000 0.120 0.000 0.814 136 A HN 0.550 nan 8.150 nan 0.000 0.444 137 A N 0.078 122.928 122.820 0.051 0.000 1.877 137 A HA -0.185 4.135 4.320 -0.001 0.000 0.216 137 A C 1.916 179.477 177.584 -0.038 0.000 1.186 137 A CA 1.631 53.697 52.037 0.047 0.000 0.620 137 A CB -0.565 18.524 19.000 0.148 0.000 0.822 137 A HN 0.642 nan 8.150 nan 0.000 0.443 138 E N -0.155 119.995 120.200 -0.083 0.000 2.077 138 E HA -0.203 4.146 4.350 -0.001 0.000 0.193 138 E C 1.939 178.509 176.600 -0.051 0.000 0.989 138 E CA 1.386 57.745 56.400 -0.068 0.000 0.800 138 E CB -0.231 29.415 29.700 -0.092 0.000 0.746 138 E HN 0.760 nan 8.360 nan 0.000 0.452 139 E N 0.500 120.666 120.200 -0.055 0.000 2.152 139 E HA -0.099 4.250 4.350 -0.001 0.000 0.192 139 E C 2.150 178.723 176.600 -0.045 0.000 0.983 139 E CA 0.791 57.164 56.400 -0.045 0.000 0.818 139 E CB 0.187 29.861 29.700 -0.042 0.000 0.758 139 E HN 0.067 nan 8.360 nan 0.000 0.467 140 V N 0.206 120.082 119.914 -0.064 0.000 2.535 140 V HA -0.033 4.087 4.120 -0.001 0.000 0.246 140 V C 1.162 177.227 176.094 -0.048 0.000 1.045 140 V CA 1.231 63.487 62.300 -0.072 0.000 1.058 140 V CB 0.522 32.261 31.823 -0.140 0.000 0.689 140 V HN 0.177 nan 8.190 nan 0.000 0.461 141 T N -1.102 113.428 114.554 -0.039 0.000 2.821 141 T HA 0.324 4.673 4.350 -0.001 0.000 0.306 141 T C 0.241 174.938 174.700 -0.004 0.000 1.313 141 T CA -0.342 61.749 62.100 -0.016 0.000 1.012 141 T CB 2.011 70.873 68.868 -0.010 0.000 1.298 141 T HN 0.333 nan 8.240 nan 0.000 0.502 142 K N 0.830 121.232 120.400 0.005 0.000 2.361 142 K HA 0.322 4.641 4.320 -0.001 0.000 0.194 142 K C 0.259 176.871 176.600 0.021 0.000 1.032 142 K CA -0.286 56.007 56.287 0.010 0.000 1.048 142 K CB 0.333 32.838 32.500 0.008 0.000 0.842 142 K HN 0.333 nan 8.250 nan 0.000 0.526 143 E N 2.781 122.996 120.200 0.024 0.000 2.398 143 E HA 0.127 4.476 4.350 -0.001 0.000 0.263 143 E C -2.301 174.327 176.600 0.046 0.000 1.046 143 E CA -2.227 54.193 56.400 0.033 0.000 0.908 143 E CB 0.200 29.921 29.700 0.036 0.000 0.963 143 E HN 0.094 nan 8.360 nan 0.000 0.431 144 P HA 0.048 nan 4.420 nan 0.000 0.264 144 P C -0.324 177.023 177.300 0.079 0.000 1.193 144 P CA 0.467 63.605 63.100 0.065 0.000 0.763 144 P CB 0.579 32.308 31.700 0.048 0.000 0.810 145 R N 1.848 122.428 120.500 0.133 0.000 2.686 145 R HA 0.797 5.136 4.340 -0.001 0.000 0.283 145 R C -0.090 176.296 176.300 0.144 0.000 0.978 145 R CA -0.714 55.490 56.100 0.173 0.000 0.897 145 R CB 2.591 33.073 30.300 0.303 0.000 1.192 145 R HN 0.656 nan 8.270 nan 0.000 0.457 146 G N 0.871 109.607 108.800 -0.106 0.000 2.672 146 G HA2 0.623 4.582 3.960 -0.001 0.000 0.292 146 G HA3 0.623 4.582 3.960 -0.001 0.000 0.292 146 G C -1.946 172.530 174.900 -0.706 0.000 1.375 146 G CA -0.401 44.431 45.100 -0.447 0.000 0.890 146 G HN 0.331 nan 8.290 nan 0.000 0.476 147 L N -0.074 120.585 121.223 -0.941 0.000 2.401 147 L HA 0.794 5.133 4.340 -0.001 0.000 0.266 147 L C -1.160 175.380 176.870 -0.551 0.000 0.991 147 L CA -0.779 53.608 54.840 -0.755 0.000 0.818 147 L CB 1.976 43.478 42.059 -0.928 0.000 1.321 147 L HN 0.457 nan 8.230 nan 0.000 0.413 148 L N 4.666 125.623 121.223 -0.443 0.000 2.346 148 L HA 0.567 4.906 4.340 -0.001 0.000 0.276 148 L C -0.562 176.148 176.870 -0.267 0.000 1.006 148 L CA -0.762 53.839 54.840 -0.398 0.000 0.817 148 L CB 1.879 43.712 42.059 -0.377 0.000 1.272 148 L HN 0.521 nan 8.230 nan 0.000 0.421 149 M N 3.650 123.098 119.600 -0.253 0.000 2.264 149 M HA 0.339 4.818 4.480 -0.001 0.000 0.352 149 M C -0.276 176.066 176.300 0.071 0.000 1.173 149 M CA -0.509 54.755 55.300 -0.060 0.000 1.075 149 M CB 1.360 33.969 32.600 0.016 0.000 1.621 149 M HN 0.427 nan 8.290 nan 0.000 0.457 150 L N 2.867 124.116 121.223 0.044 0.000 2.395 150 L HA 0.196 4.536 4.340 -0.001 0.000 0.268 150 L C 1.386 178.353 176.870 0.161 0.000 1.223 150 L CA -0.331 54.548 54.840 0.066 0.000 1.093 150 L CB -0.183 41.840 42.059 -0.061 0.000 1.349 150 L HN 0.922 nan 8.230 nan 0.000 0.427 151 A N 2.482 125.380 122.820 0.130 0.000 1.968 151 A HA 0.014 4.333 4.320 -0.001 0.000 0.217 151 A C 0.799 178.431 177.584 0.080 0.000 1.169 151 A CA 0.923 52.983 52.037 0.038 0.000 0.638 151 A CB 0.091 18.934 19.000 -0.263 0.000 0.812 151 A HN 0.613 nan 8.150 nan 0.000 0.446 152 E N -0.333 119.904 120.200 0.061 0.000 2.265 152 E HA 0.515 4.864 4.350 -0.001 0.000 0.262 152 E C -1.434 175.195 176.600 0.048 0.000 0.889 152 E CA -0.358 56.071 56.400 0.047 0.000 0.789 152 E CB 1.681 31.386 29.700 0.009 0.000 1.221 152 E HN 0.324 nan 8.360 nan 0.000 0.414 153 L N 0.960 122.207 121.223 0.039 0.000 2.416 153 L HA 0.383 4.722 4.340 -0.001 0.000 0.262 153 L C 0.950 177.829 176.870 0.014 0.000 1.093 153 L CA -0.257 54.603 54.840 0.033 0.000 0.801 153 L CB 1.248 43.326 42.059 0.032 0.000 1.191 153 L HN 0.500 nan 8.230 nan 0.000 0.459 154 S N -1.112 114.596 115.700 0.014 0.000 2.540 154 S HA 0.070 4.539 4.470 -0.001 0.000 0.222 154 S C 0.290 174.889 174.600 -0.002 0.000 1.008 154 S CA -0.586 57.617 58.200 0.007 0.000 0.939 154 S CB 0.102 63.309 63.200 0.011 0.000 0.865 154 S HN 0.765 nan 8.310 nan 0.000 0.499 155 C N 2.632 121.930 119.300 -0.003 0.000 2.652 155 C HA 0.540 4.999 4.460 -0.001 0.000 0.412 155 C C 0.550 175.528 174.990 -0.019 0.000 1.294 155 C CA -1.510 57.502 59.018 -0.010 0.000 2.127 155 C CB -0.558 27.176 27.740 -0.009 0.000 2.691 155 C HN 0.415 nan 8.230 nan 0.000 0.615 156 K N 1.654 122.042 120.400 -0.019 0.000 2.484 156 K HA 0.367 4.686 4.320 -0.001 0.000 0.280 156 K C 1.351 177.934 176.600 -0.030 0.000 1.013 156 K CA 1.175 57.449 56.287 -0.022 0.000 1.029 156 K CB -0.218 32.271 32.500 -0.019 0.000 0.902 156 K HN 1.676 nan 8.250 nan 0.000 0.481 157 G N 2.588 111.369 108.800 -0.032 0.000 2.148 157 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.254 157 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.254 157 G C 0.031 174.896 174.900 -0.058 0.000 0.981 157 G CA 0.497 45.573 45.100 -0.041 0.000 0.670 157 G HN 0.878 nan 8.290 nan 0.000 0.528 158 S N -0.722 114.941 115.700 -0.061 0.000 2.566 158 S HA 0.487 4.956 4.470 -0.001 0.000 0.280 158 S C 1.170 175.697 174.600 -0.122 0.000 1.343 158 S CA 0.136 58.282 58.200 -0.091 0.000 1.036 158 S CB 1.184 64.340 63.200 -0.074 0.000 0.866 158 S HN 0.621 nan 8.310 nan 0.000 0.526 159 L N 0.804 121.908 121.223 -0.198 0.000 2.769 159 L HA 0.309 4.648 4.340 -0.001 0.000 0.240 159 L C 1.299 177.947 176.870 -0.371 0.000 1.163 159 L CA -0.184 54.516 54.840 -0.234 0.000 0.962 159 L CB -0.433 41.484 42.059 -0.237 0.000 1.258 159 L HN 0.871 nan 8.230 nan 0.000 0.513 160 A N 1.349 123.959 122.820 -0.351 0.000 3.063 160 A HA 0.405 4.724 4.320 -0.001 0.000 0.263 160 A C 0.602 178.170 177.584 -0.027 0.000 1.736 160 A CA 0.073 51.928 52.037 -0.302 0.000 1.408 160 A CB -0.925 18.006 19.000 -0.116 0.000 1.108 160 A HN 0.358 nan 8.150 nan 0.000 0.621 161 T N -3.679 110.881 114.554 0.009 0.000 2.883 161 T HA 0.698 5.047 4.350 -0.001 0.000 0.296 161 T C 1.002 175.743 174.700 0.068 0.000 1.117 161 T CA 0.223 62.344 62.100 0.035 0.000 1.006 161 T CB 1.189 70.055 68.868 -0.004 0.000 1.191 161 T HN 1.817 nan 8.240 nan 0.000 0.508 162 G N 1.676 110.496 108.800 0.034 0.000 2.699 162 G HA2 -0.445 3.514 3.960 -0.001 0.000 0.351 162 G HA3 -0.445 3.514 3.960 -0.001 0.000 0.351 162 G C 0.975 175.894 174.900 0.032 0.000 1.191 162 G CA 1.439 46.554 45.100 0.024 0.000 0.953 162 G HN 1.051 nan 8.290 nan 0.000 0.557 163 E N -0.382 119.843 120.200 0.041 0.000 2.160 163 E HA -0.066 4.284 4.350 -0.001 0.000 0.195 163 E C 2.138 178.763 176.600 0.042 0.000 0.991 163 E CA 2.013 58.432 56.400 0.032 0.000 0.810 163 E CB -0.431 29.290 29.700 0.035 0.000 0.742 163 E HN 0.622 nan 8.360 nan 0.000 0.466 164 Y N 0.425 120.705 120.300 -0.033 0.000 2.145 164 Y HA -0.238 4.311 4.550 -0.002 0.000 0.286 164 Y C 2.290 178.157 175.900 -0.055 0.000 1.145 164 Y CA 2.309 60.389 58.100 -0.033 0.000 1.148 164 Y CB -0.580 37.864 38.460 -0.025 0.000 0.981 164 Y HN 0.031 nan 8.280 nan 0.000 0.507 165 T N 0.487 115.082 114.554 0.068 0.000 2.708 165 T HA -0.229 4.120 4.350 -0.001 0.000 0.266 165 T C 1.884 176.472 174.700 -0.187 0.000 1.037 165 T CA 1.809 63.863 62.100 -0.077 0.000 1.146 165 T CB -0.304 68.530 68.868 -0.058 0.000 0.865 165 T HN 0.269 nan 8.240 nan 0.000 0.435 166 K N 0.500 120.827 120.400 -0.122 0.000 2.032 166 K HA -0.106 4.213 4.320 -0.001 0.000 0.209 166 K C 2.547 179.062 176.600 -0.141 0.000 1.048 166 K CA 1.529 57.745 56.287 -0.118 0.000 0.927 166 K CB -0.597 31.866 32.500 -0.061 0.000 0.712 166 K HN 0.364 nan 8.250 nan 0.000 0.441 167 G N -0.264 108.442 108.800 -0.157 0.000 2.422 167 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.218 167 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.218 167 G C 1.403 176.169 174.900 -0.224 0.000 1.146 167 G CA 1.385 46.380 45.100 -0.176 0.000 0.769 167 G HN 0.340 nan 8.290 nan 0.000 0.547 168 T N 0.676 115.039 114.554 -0.319 0.000 2.821 168 T HA -0.077 4.272 4.350 -0.001 0.000 0.267 168 T C 2.547 177.144 174.700 -0.171 0.000 1.046 168 T CA 1.088 63.025 62.100 -0.271 0.000 1.139 168 T CB -0.174 68.512 68.868 -0.304 0.000 0.871 168 T HN 0.067 nan 8.240 nan 0.000 0.454 169 V N 2.103 121.857 119.914 -0.268 0.000 2.343 169 V HA -0.160 3.959 4.120 -0.001 0.000 0.247 169 V C 2.322 178.331 176.094 -0.141 0.000 1.051 169 V CA 1.632 63.748 62.300 -0.305 0.000 1.036 169 V CB -0.494 31.108 31.823 -0.368 0.000 0.654 169 V HN 0.451 nan 8.190 nan 0.000 0.451 170 D N -0.081 120.260 120.400 -0.097 0.000 2.144 170 D HA -0.097 4.542 4.640 -0.001 0.000 0.200 170 D C 2.075 178.357 176.300 -0.029 0.000 0.978 170 D CA 1.237 55.214 54.000 -0.038 0.000 0.833 170 D CB -0.060 40.721 40.800 -0.031 0.000 0.961 170 D HN 0.405 nan 8.370 nan 0.000 0.470 171 I N 1.263 121.800 120.570 -0.055 0.000 2.315 171 I HA -0.224 3.946 4.170 -0.001 0.000 0.248 171 I C 2.513 178.617 176.117 -0.022 0.000 1.117 171 I CA 0.776 62.055 61.300 -0.035 0.000 1.404 171 I CB -0.145 37.821 38.000 -0.056 0.000 1.071 171 I HN -0.092 nan 8.210 nan 0.000 0.419 172 A N 0.839 123.626 122.820 -0.056 0.000 1.940 172 A HA -0.226 4.093 4.320 -0.001 0.000 0.219 172 A C 2.242 179.853 177.584 0.045 0.000 1.176 172 A CA 1.553 53.531 52.037 -0.098 0.000 0.631 172 A CB -0.456 18.326 19.000 -0.365 0.000 0.814 172 A HN 0.338 nan 8.150 nan 0.000 0.446 173 K N 0.612 121.027 120.400 0.024 0.000 2.360 173 K HA -0.103 4.217 4.320 -0.001 0.000 0.201 173 K C 2.083 178.792 176.600 0.182 0.000 1.046 173 K CA 1.266 57.550 56.287 -0.005 0.000 0.945 173 K CB -0.192 32.278 32.500 -0.049 0.000 0.750 173 K HN 0.690 nan 8.250 nan 0.000 0.464 174 S N 0.403 116.176 115.700 0.122 0.000 2.474 174 S HA -0.117 4.352 4.470 -0.001 0.000 0.235 174 S C 0.462 175.150 174.600 0.147 0.000 0.997 174 S CA 0.739 59.011 58.200 0.121 0.000 0.949 174 S CB 0.142 63.386 63.200 0.074 0.000 0.766 174 S HN 0.128 nan 8.310 nan 0.000 0.517 175 D N 0.816 121.328 120.400 0.186 0.000 2.351 175 D HA 0.147 4.786 4.640 -0.001 0.000 0.235 175 D C 0.329 176.781 176.300 0.252 0.000 1.331 175 D CA -0.291 53.828 54.000 0.198 0.000 0.959 175 D CB 1.170 42.081 40.800 0.185 0.000 1.432 175 D HN 0.422 nan 8.370 nan 0.000 0.544 176 K N 1.057 121.628 120.400 0.285 0.000 2.432 176 K HA 0.025 4.344 4.320 -0.001 0.000 0.196 176 K C 0.417 177.138 176.600 0.201 0.000 1.038 176 K CA 0.508 56.971 56.287 0.294 0.000 0.986 176 K CB 0.614 33.250 32.500 0.226 0.000 0.782 176 K HN 0.003 nan 8.250 nan 0.000 0.485 177 D N 0.283 120.793 120.400 0.183 0.000 2.183 177 D HA -0.057 4.582 4.640 -0.001 0.000 0.205 177 D C 1.188 177.641 176.300 0.255 0.000 0.962 177 D CA 0.827 54.936 54.000 0.181 0.000 0.849 177 D CB 0.035 40.918 40.800 0.139 0.000 0.978 177 D HN 0.231 nan 8.370 nan 0.000 0.488 178 F N 0.905 120.893 119.950 0.062 0.000 2.453 178 F HA 0.149 4.676 4.527 -0.002 0.000 0.284 178 F C 0.591 176.389 175.800 -0.004 0.000 1.065 178 F CA 0.066 58.078 58.000 0.020 0.000 1.411 178 F CB 0.352 39.348 39.000 -0.007 0.000 1.131 178 F HN -0.387 nan 8.300 nan 0.000 0.582 179 V N 4.588 124.483 119.914 -0.032 0.000 2.389 179 V HA 0.067 4.186 4.120 -0.001 0.000 0.264 179 V C 1.291 177.346 176.094 -0.065 0.000 1.049 179 V CA 0.052 62.232 62.300 -0.199 0.000 0.932 179 V CB 0.441 32.179 31.823 -0.141 0.000 1.011 179 V HN 0.352 nan 8.190 nan 0.000 0.475 180 I N 2.011 122.471 120.570 -0.184 0.000 3.860 180 I HA 0.655 4.824 4.170 -0.001 0.000 0.319 180 I C 0.820 176.911 176.117 -0.044 0.000 1.279 180 I CA 0.566 61.845 61.300 -0.036 0.000 1.220 180 I CB 0.165 38.044 38.000 -0.201 0.000 1.027 180 I HN 0.659 nan 8.210 nan 0.000 0.428 181 G N 0.923 109.492 108.800 -0.386 0.000 2.368 181 G HA2 0.314 4.273 3.960 -0.001 0.000 0.269 181 G HA3 0.314 4.273 3.960 -0.001 0.000 0.269 181 G C -1.628 172.613 174.900 -1.099 0.000 1.291 181 G CA -0.772 43.943 45.100 -0.641 0.000 0.903 181 G HN 0.113 nan 8.290 nan 0.000 0.483 182 F N -0.716 119.127 119.950 -0.178 0.000 2.629 182 F HA 0.722 5.248 4.527 -0.001 0.000 0.316 182 F C -0.126 175.617 175.800 -0.095 0.000 1.081 182 F CA -1.141 56.755 58.000 -0.175 0.000 0.954 182 F CB 1.932 40.814 39.000 -0.197 0.000 1.337 182 F HN 0.202 nan 8.300 nan 0.000 0.474 183 I N 2.405 123.064 120.570 0.147 0.000 2.307 183 I HA 0.653 4.822 4.170 -0.001 0.000 0.289 183 I C -0.056 176.130 176.117 0.115 0.000 1.021 183 I CA -0.101 61.264 61.300 0.110 0.000 1.224 183 I CB 0.107 38.166 38.000 0.097 0.000 1.376 183 I HN 0.736 nan 8.210 nan 0.000 0.470 184 A N 6.418 129.299 122.820 0.101 0.000 2.588 184 A HA 0.618 4.937 4.320 -0.001 0.000 0.290 184 A C 0.049 177.664 177.584 0.053 0.000 1.136 184 A CA -0.344 51.726 52.037 0.055 0.000 0.681 184 A CB 1.769 20.777 19.000 0.012 0.000 1.282 184 A HN 0.467 nan 8.150 nan 0.000 0.421 185 Q N -0.295 119.524 119.800 0.031 0.000 2.319 185 Q HA 0.139 4.478 4.340 -0.001 0.000 0.209 185 Q C 0.293 176.316 176.000 0.039 0.000 0.884 185 Q CA 0.610 56.435 55.803 0.037 0.000 0.938 185 Q CB 0.549 29.302 28.738 0.025 0.000 1.098 185 Q HN 0.735 nan 8.270 nan 0.000 0.517 186 R N -1.163 119.355 120.500 0.031 0.000 2.766 186 R HA 0.447 4.786 4.340 -0.001 0.000 0.270 186 R C -1.309 175.020 176.300 0.049 0.000 1.035 186 R CA -0.809 55.314 56.100 0.038 0.000 0.911 186 R CB 0.406 30.718 30.300 0.020 0.000 1.243 186 R HN -0.228 nan 8.270 nan 0.000 0.460 187 D N 0.132 120.573 120.400 0.068 0.000 2.443 187 D HA 0.061 4.700 4.640 -0.001 0.000 0.239 187 D C 0.434 176.777 176.300 0.071 0.000 1.136 187 D CA 0.074 54.136 54.000 0.103 0.000 0.879 187 D CB 0.725 41.588 40.800 0.105 0.000 1.195 187 D HN 0.418 nan 8.370 nan 0.000 0.443 188 M N 2.683 122.356 119.600 0.123 0.000 2.405 188 M HA 0.238 4.717 4.480 -0.001 0.000 0.292 188 M C 1.076 177.523 176.300 0.246 0.000 1.111 188 M CA 0.077 55.403 55.300 0.043 0.000 0.979 188 M CB -0.387 32.060 32.600 -0.254 0.000 1.426 188 M HN 0.688 nan 8.290 nan 0.000 0.509 189 G N 1.284 110.238 108.800 0.258 0.000 2.566 189 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.280 189 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.280 189 G C 0.713 175.811 174.900 0.330 0.000 1.225 189 G CA 0.424 45.672 45.100 0.248 0.000 0.966 189 G HN 0.882 nan 8.290 nan 0.000 0.560 190 G N -2.079 106.859 108.800 0.229 0.000 2.268 190 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.240 190 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.240 190 G C 1.206 176.082 174.900 -0.041 0.000 1.010 190 G CA 1.249 46.362 45.100 0.021 0.000 0.618 190 G HN 1.210 nan 8.290 nan 0.000 0.516 191 R N 0.561 121.054 120.500 -0.010 0.000 2.159 191 R HA -0.004 4.335 4.340 -0.001 0.000 0.237 191 R C 1.743 178.019 176.300 -0.041 0.000 1.131 191 R CA 1.471 57.547 56.100 -0.040 0.000 0.982 191 R CB -0.252 30.045 30.300 -0.005 0.000 0.868 191 R HN 0.427 nan 8.270 nan 0.000 0.453 192 D N 0.486 120.886 120.400 -0.001 0.000 2.224 192 D HA -0.096 4.543 4.640 -0.001 0.000 0.205 192 D C 0.761 177.051 176.300 -0.016 0.000 0.965 192 D CA 1.061 55.060 54.000 -0.003 0.000 0.852 192 D CB 0.170 40.984 40.800 0.023 0.000 0.947 192 D HN 0.269 nan 8.370 nan 0.000 0.494 193 E N -0.584 119.618 120.200 0.003 0.000 2.465 193 E HA 0.314 4.663 4.350 -0.001 0.000 0.195 193 E C 1.048 177.482 176.600 -0.277 0.000 1.028 193 E CA 0.081 56.468 56.400 -0.021 0.000 0.899 193 E CB 0.652 30.475 29.700 0.204 0.000 1.032 193 E HN 0.169 nan 8.360 nan 0.000 0.468 194 G N 0.326 108.956 108.800 -0.284 0.000 2.132 194 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.228 194 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.228 194 G C -0.557 173.971 174.900 -0.620 0.000 1.000 194 G CA -0.292 44.559 45.100 -0.415 0.000 0.693 194 G HN 0.234 nan 8.290 nan 0.000 0.515 195 Y N 0.163 120.210 120.300 -0.422 0.000 2.342 195 Y HA 0.593 5.142 4.550 -0.002 0.000 0.334 195 Y C 0.122 175.643 175.900 -0.632 0.000 1.067 195 Y CA -1.274 56.387 58.100 -0.733 0.000 1.128 195 Y CB 1.889 39.480 38.460 -1.448 0.000 1.200 195 Y HN 0.075 nan 8.280 nan 0.000 0.464 196 D N 3.122 123.312 120.400 -0.351 0.000 2.432 196 D HA 0.146 4.785 4.640 -0.001 0.000 0.265 196 D C -1.493 174.939 176.300 0.221 0.000 1.160 196 D CA -0.399 53.574 54.000 -0.045 0.000 0.911 196 D CB 0.209 41.025 40.800 0.026 0.000 1.052 196 D HN 0.316 nan 8.370 nan 0.000 0.508 197 W N 3.603 125.081 121.300 0.297 0.000 2.351 197 W HA 0.374 5.033 4.660 -0.002 0.000 0.311 197 W C 0.298 176.950 176.519 0.221 0.000 1.168 197 W CA -0.887 56.593 57.345 0.225 0.000 1.200 197 W CB 0.626 30.218 29.460 0.220 0.000 1.221 197 W HN 0.209 nan 8.180 nan 0.000 0.519 198 L N 5.030 126.455 121.223 0.337 0.000 2.367 198 L HA 0.183 4.522 4.340 -0.001 0.000 0.275 198 L C 0.212 177.186 176.870 0.173 0.000 1.129 198 L CA -0.180 54.764 54.840 0.174 0.000 0.839 198 L CB 0.360 42.350 42.059 -0.115 0.000 1.133 198 L HN 0.095 nan 8.230 nan 0.000 0.453 199 I N 5.091 125.782 120.570 0.200 0.000 2.354 199 I HA 0.333 4.502 4.170 -0.001 0.000 0.286 199 I C -0.097 176.092 176.117 0.121 0.000 1.007 199 I CA -0.219 61.197 61.300 0.193 0.000 1.167 199 I CB 1.289 39.420 38.000 0.219 0.000 1.320 199 I HN 0.592 nan 8.210 nan 0.000 0.458 200 M N 5.788 125.439 119.600 0.085 0.000 2.149 200 M HA 0.390 4.870 4.480 -0.001 0.000 0.342 200 M C -0.385 175.970 176.300 0.091 0.000 1.068 200 M CA -0.292 55.050 55.300 0.069 0.000 0.991 200 M CB 1.771 34.393 32.600 0.037 0.000 1.596 200 M HN 0.385 nan 8.290 nan 0.000 0.439 201 T N 4.683 119.291 114.554 0.090 0.000 2.809 201 T HA 0.541 4.890 4.350 -0.001 0.000 0.284 201 T C -2.478 172.265 174.700 0.071 0.000 0.992 201 T CA -1.166 60.983 62.100 0.082 0.000 0.957 201 T CB 1.529 70.447 68.868 0.083 0.000 0.942 201 T HN 0.419 nan 8.240 nan 0.000 0.439 202 P HA 0.464 nan 4.420 nan 0.000 0.287 202 P C 0.510 177.830 177.300 0.034 0.000 1.296 202 P CA -0.257 62.868 63.100 0.042 0.000 0.811 202 P CB 0.688 32.411 31.700 0.039 0.000 1.211 203 G N -1.548 107.263 108.800 0.018 0.000 2.225 203 G HA2 -0.131 3.828 3.960 -0.001 0.000 0.264 203 G HA3 -0.131 3.828 3.960 -0.001 0.000 0.264 203 G C -0.296 174.625 174.900 0.034 0.000 1.060 203 G CA -0.106 45.004 45.100 0.017 0.000 0.833 203 G HN 0.460 nan 8.290 nan 0.000 0.498 204 V N -0.262 119.679 119.914 0.044 0.000 2.483 204 V HA 0.942 5.061 4.120 -0.001 0.000 0.295 204 V C 0.854 177.027 176.094 0.132 0.000 1.035 204 V CA 0.332 62.685 62.300 0.089 0.000 0.896 204 V CB 1.677 33.569 31.823 0.114 0.000 0.986 204 V HN 1.077 nan 8.190 nan 0.000 0.447 219 T N -1.866 112.718 114.554 0.050 0.000 2.849 219 T HA 0.236 4.585 4.350 -0.001 0.000 0.284 219 T C 1.401 176.144 174.700 0.072 0.000 1.004 219 T CA -0.816 61.317 62.100 0.056 0.000 1.021 219 T CB 1.196 70.085 68.868 0.034 0.000 1.013 219 T HN 0.230 nan 8.240 nan 0.000 0.527 220 V N 1.555 121.519 119.914 0.083 0.000 2.255 220 V HA -0.180 3.939 4.120 -0.001 0.000 0.247 220 V C 2.499 178.642 176.094 0.082 0.000 1.051 220 V CA 2.264 64.626 62.300 0.103 0.000 1.018 220 V CB -0.901 30.983 31.823 0.102 0.000 0.641 220 V HN 0.884 nan 8.190 nan 0.000 0.445 221 D N -0.182 120.252 120.400 0.057 0.000 2.149 221 D HA -0.196 4.443 4.640 -0.001 0.000 0.198 221 D C 1.910 178.238 176.300 0.046 0.000 0.990 221 D CA 1.678 55.706 54.000 0.047 0.000 0.839 221 D CB -0.438 40.379 40.800 0.028 0.000 0.948 221 D HN 0.558 nan 8.370 nan 0.000 0.460 222 D N 0.245 120.672 120.400 0.045 0.000 2.084 222 D HA -0.145 4.494 4.640 -0.001 0.000 0.194 222 D C 2.138 178.470 176.300 0.052 0.000 0.990 222 D CA 1.954 55.979 54.000 0.042 0.000 0.826 222 D CB -0.021 40.801 40.800 0.038 0.000 0.971 222 D HN 0.181 nan 8.370 nan 0.000 0.453 223 V N -1.185 118.768 119.914 0.065 0.000 2.379 223 V HA -0.104 4.015 4.120 -0.001 0.000 0.245 223 V C 2.493 178.640 176.094 0.089 0.000 1.044 223 V CA 1.492 63.837 62.300 0.075 0.000 1.036 223 V CB -0.982 30.891 31.823 0.083 0.000 0.664 223 V HN 0.126 nan 8.190 nan 0.000 0.453 224 V N 0.831 120.804 119.914 0.098 0.000 2.427 224 V HA -0.201 3.918 4.120 -0.001 0.000 0.248 224 V C 2.944 179.092 176.094 0.090 0.000 1.051 224 V CA 2.390 64.759 62.300 0.116 0.000 1.048 224 V CB -0.634 31.267 31.823 0.130 0.000 0.666 224 V HN 0.704 nan 8.190 nan 0.000 0.456 225 S N -0.347 115.391 115.700 0.064 0.000 2.402 225 S HA -0.174 4.295 4.470 -0.001 0.000 0.229 225 S C 1.934 176.561 174.600 0.046 0.000 1.021 225 S CA 1.980 60.205 58.200 0.042 0.000 0.974 225 S CB -0.309 62.908 63.200 0.029 0.000 0.800 225 S HN 0.674 nan 8.310 nan 0.000 0.484 226 T N 0.128 114.715 114.554 0.055 0.000 3.055 226 T HA 0.316 4.665 4.350 -0.001 0.000 0.265 226 T C 1.358 176.101 174.700 0.071 0.000 1.111 226 T CA 0.930 63.063 62.100 0.055 0.000 1.118 226 T CB 0.031 68.930 68.868 0.053 0.000 0.909 226 T HN 0.693 nan 8.240 nan 0.000 0.501 227 G N 0.641 109.494 108.800 0.090 0.000 2.273 227 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.162 227 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.162 227 G C 0.230 175.219 174.900 0.148 0.000 1.006 227 G CA -0.267 44.902 45.100 0.115 0.000 0.704 227 G HN 0.418 nan 8.290 nan 0.000 0.487 228 S N 1.279 117.062 115.700 0.138 0.000 2.537 228 S HA 0.321 4.791 4.470 -0.001 0.000 0.286 228 S C 0.824 175.540 174.600 0.194 0.000 1.299 228 S CA 0.145 58.436 58.200 0.152 0.000 1.067 228 S CB 1.089 64.365 63.200 0.128 0.000 0.864 228 S HN 0.306 nan 8.310 nan 0.000 0.494 229 D N 1.495 122.023 120.400 0.213 0.000 2.277 229 D HA 0.214 4.854 4.640 -0.001 0.000 0.209 229 D C 0.281 176.692 176.300 0.185 0.000 0.970 229 D CA 0.867 55.040 54.000 0.288 0.000 0.874 229 D CB 0.408 41.404 40.800 0.327 0.000 0.982 229 D HN 0.390 nan 8.370 nan 0.000 0.504 230 I N 1.688 122.324 120.570 0.109 0.000 2.533 230 I HA 0.257 4.426 4.170 -0.001 0.000 0.290 230 I C -0.510 175.659 176.117 0.087 0.000 1.056 230 I CA -1.000 60.336 61.300 0.061 0.000 1.057 230 I CB 2.818 40.810 38.000 -0.013 0.000 1.240 230 I HN -0.201 nan 8.210 nan 0.000 0.423 231 I N 4.518 125.147 120.570 0.098 0.000 2.331 231 I HA 0.533 4.702 4.170 -0.001 0.000 0.292 231 I C -0.693 175.463 176.117 0.065 0.000 0.998 231 I CA -0.386 60.973 61.300 0.099 0.000 1.267 231 I CB 1.073 39.156 38.000 0.139 0.000 1.386 231 I HN 0.378 nan 8.210 nan 0.000 0.476 232 I N 6.996 127.598 120.570 0.053 0.000 2.304 232 I HA 0.378 4.547 4.170 -0.001 0.000 0.291 232 I C -0.449 175.656 176.117 -0.020 0.000 1.018 232 I CA -0.702 60.616 61.300 0.030 0.000 1.260 232 I CB 1.554 39.588 38.000 0.056 0.000 1.390 232 I HN 0.406 nan 8.210 nan 0.000 0.475 233 V N 5.768 125.634 119.914 -0.081 0.000 2.540 233 V HA 0.626 4.746 4.120 -0.001 0.000 0.302 233 V C 0.572 176.586 176.094 -0.134 0.000 1.035 233 V CA -0.327 61.856 62.300 -0.194 0.000 0.873 233 V CB 1.387 32.919 31.823 -0.485 0.000 0.992 233 V HN 0.925 nan 8.190 nan 0.000 0.428 234 G N 2.832 111.557 108.800 -0.125 0.000 2.930 234 G HA2 0.157 4.116 3.960 -0.001 0.000 0.209 234 G HA3 0.157 4.116 3.960 -0.001 0.000 0.209 234 G C 0.965 175.717 174.900 -0.246 0.000 2.018 234 G CA -0.228 44.849 45.100 -0.039 0.000 0.751 234 G HN 0.454 nan 8.290 nan 0.000 0.770 235 R N 0.927 121.159 120.500 -0.447 0.000 2.185 235 R HA -0.098 4.242 4.340 -0.001 0.000 0.247 235 R C 2.465 178.400 176.300 -0.608 0.000 1.159 235 R CA 1.206 56.794 56.100 -0.853 0.000 0.988 235 R CB -1.142 28.864 30.300 -0.491 0.000 0.871 235 R HN 0.416 nan 8.270 nan 0.000 0.458 236 G N 0.439 109.022 108.800 -0.362 0.000 2.535 236 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.218 236 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.218 236 G C 1.428 176.199 174.900 -0.214 0.000 1.122 236 G CA 0.240 45.197 45.100 -0.237 0.000 0.769 236 G HN 0.247 nan 8.290 nan 0.000 0.549 237 L N -1.217 119.848 121.223 -0.263 0.000 2.470 237 L HA 0.293 4.633 4.340 -0.001 0.000 0.219 237 L C 1.927 178.824 176.870 0.044 0.000 1.071 237 L CA 0.424 55.217 54.840 -0.077 0.000 0.850 237 L CB 0.124 42.177 42.059 -0.009 0.000 1.040 237 L HN 0.391 nan 8.230 nan 0.000 0.475 238 F N -2.033 117.880 119.950 -0.061 0.000 2.880 238 F HA 0.629 5.156 4.527 -0.001 0.000 0.346 238 F C 0.743 176.521 175.800 -0.037 0.000 1.054 238 F CA -0.809 57.164 58.000 -0.046 0.000 1.151 238 F CB -0.567 38.398 39.000 -0.058 0.000 1.066 238 F HN -0.183 nan 8.300 nan 0.000 0.566 239 A N 1.170 123.692 122.820 -0.497 0.000 2.240 239 A HA 0.560 4.880 4.320 -0.001 0.000 0.292 239 A C 0.869 178.382 177.584 -0.118 0.000 1.121 239 A CA -0.330 51.546 52.037 -0.269 0.000 0.851 239 A CB 0.166 18.927 19.000 -0.399 0.000 1.167 239 A HN 0.268 nan 8.150 nan 0.000 0.503 240 K N -1.138 119.219 120.400 -0.072 0.000 3.035 240 K HA -0.224 4.095 4.320 -0.001 0.000 0.262 240 K C 0.838 177.428 176.600 -0.017 0.000 1.024 240 K CA 1.232 57.495 56.287 -0.041 0.000 0.748 240 K CB -2.306 30.163 32.500 -0.052 0.000 1.247 240 K HN 2.349 nan 8.250 nan 0.000 0.482 241 G N 0.092 108.893 108.800 0.001 0.000 2.153 241 G HA2 -0.381 3.578 3.960 -0.001 0.000 0.252 241 G HA3 -0.381 3.578 3.960 -0.001 0.000 0.252 241 G C 0.268 175.179 174.900 0.018 0.000 0.994 241 G CA 0.858 45.966 45.100 0.014 0.000 0.698 241 G HN 0.478 nan 8.290 nan 0.000 0.521 242 R N -0.081 120.428 120.500 0.016 0.000 2.707 242 R HA 0.391 4.730 4.340 -0.001 0.000 0.270 242 R C -0.292 176.035 176.300 0.044 0.000 1.083 242 R CA -0.185 55.929 56.100 0.025 0.000 1.182 242 R CB 0.424 30.733 30.300 0.014 0.000 1.084 242 R HN 0.154 nan 8.270 nan 0.000 0.528 243 D N 0.664 121.090 120.400 0.043 0.000 2.443 243 D HA 0.177 4.816 4.640 -0.001 0.000 0.221 243 D C 0.712 177.042 176.300 0.050 0.000 1.097 243 D CA -0.206 53.818 54.000 0.041 0.000 0.865 243 D CB 1.359 42.176 40.800 0.029 0.000 1.034 243 D HN 0.552 nan 8.370 nan 0.000 0.511 244 A N 4.961 127.817 122.820 0.060 0.000 1.971 244 A HA -0.271 4.048 4.320 -0.001 0.000 0.222 244 A C 1.994 179.595 177.584 0.028 0.000 1.182 244 A CA 1.566 53.638 52.037 0.059 0.000 0.649 244 A CB -0.240 18.786 19.000 0.043 0.000 0.818 244 A HN 0.619 nan 8.150 nan 0.000 0.458 245 K N -0.875 119.532 120.400 0.011 0.000 2.025 245 K HA -0.031 4.288 4.320 -0.001 0.000 0.207 245 K C 1.926 178.537 176.600 0.019 0.000 1.049 245 K CA 1.343 57.629 56.287 -0.002 0.000 0.933 245 K CB -0.381 32.114 32.500 -0.009 0.000 0.714 245 K HN 0.315 nan 8.250 nan 0.000 0.438 246 V N 2.031 121.963 119.914 0.030 0.000 2.307 246 V HA -0.202 3.917 4.120 -0.001 0.000 0.245 246 V C 2.192 178.325 176.094 0.066 0.000 1.045 246 V CA 1.706 64.028 62.300 0.038 0.000 1.024 246 V CB -0.342 31.500 31.823 0.032 0.000 0.651 246 V HN 0.277 nan 8.190 nan 0.000 0.449 247 E N 0.613 120.870 120.200 0.094 0.000 2.072 247 E HA -0.129 4.220 4.350 -0.001 0.000 0.191 247 E C 2.356 179.093 176.600 0.229 0.000 0.985 247 E CA 1.386 57.897 56.400 0.185 0.000 0.801 247 E CB -0.842 28.963 29.700 0.176 0.000 0.750 247 E HN 0.596 nan 8.360 nan 0.000 0.452 248 G N 1.343 110.214 108.800 0.117 0.000 2.440 248 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.218 248 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.218 248 G C 1.641 176.601 174.900 0.100 0.000 1.154 248 G CA 1.139 46.290 45.100 0.086 0.000 0.767 248 G HN 0.275 nan 8.290 nan 0.000 0.552 249 E N 0.682 120.924 120.200 0.070 0.000 2.072 249 E HA -0.061 4.288 4.350 -0.001 0.000 0.190 249 E C 2.406 179.047 176.600 0.069 0.000 0.982 249 E CA 1.017 57.450 56.400 0.054 0.000 0.803 249 E CB -0.423 29.295 29.700 0.030 0.000 0.755 249 E HN 0.426 nan 8.360 nan 0.000 0.453 250 R N -1.080 119.459 120.500 0.066 0.000 2.080 250 R HA -0.204 4.135 4.340 -0.001 0.000 0.236 250 R C 2.180 178.463 176.300 -0.028 0.000 1.137 250 R CA 1.891 57.991 56.100 0.000 0.000 0.943 250 R CB -0.560 29.718 30.300 -0.036 0.000 0.846 250 R HN 0.297 nan 8.270 nan 0.000 0.431 251 Y N 0.176 120.500 120.300 0.039 0.000 2.242 251 Y HA -0.118 4.430 4.550 -0.002 0.000 0.291 251 Y C 2.685 178.633 175.900 0.081 0.000 1.137 251 Y CA 1.693 59.825 58.100 0.053 0.000 1.181 251 Y CB -0.238 38.247 38.460 0.041 0.000 0.989 251 Y HN 0.106 nan 8.280 nan 0.000 0.527 252 R N 1.092 121.719 120.500 0.212 0.000 2.083 252 R HA -0.231 4.108 4.340 -0.001 0.000 0.237 252 R C 2.300 178.723 176.300 0.205 0.000 1.137 252 R CA 2.000 58.204 56.100 0.175 0.000 0.951 252 R CB -0.254 30.102 30.300 0.092 0.000 0.851 252 R HN 0.290 nan 8.270 nan 0.000 0.434 253 K N -0.128 120.362 120.400 0.150 0.000 2.026 253 K HA -0.122 4.197 4.320 -0.001 0.000 0.208 253 K C 1.956 178.666 176.600 0.183 0.000 1.048 253 K CA 1.514 57.900 56.287 0.164 0.000 0.929 253 K CB -0.197 32.358 32.500 0.092 0.000 0.713 253 K HN 0.247 nan 8.250 nan 0.000 0.439 254 A N 0.678 123.565 122.820 0.111 0.000 1.902 254 A HA -0.058 4.261 4.320 -0.001 0.000 0.217 254 A C 2.381 180.054 177.584 0.148 0.000 1.181 254 A CA 1.877 53.964 52.037 0.083 0.000 0.623 254 A CB -1.213 17.778 19.000 -0.016 0.000 0.818 254 A HN 0.567 nan 8.150 nan 0.000 0.443 255 G N -1.845 107.080 108.800 0.208 0.000 2.402 255 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.216 255 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.216 255 G C 1.540 176.630 174.900 0.318 0.000 1.162 255 G CA 0.810 46.058 45.100 0.247 0.000 0.777 255 G HN 0.651 nan 8.290 nan 0.000 0.539 256 W N 1.463 122.874 121.300 0.185 0.000 2.381 256 W HA -0.025 4.635 4.660 -0.000 0.000 0.301 256 W C 2.174 178.835 176.519 0.237 0.000 1.205 256 W CA 1.390 58.887 57.345 0.254 0.000 1.285 256 W CB 0.116 29.693 29.460 0.196 0.000 1.133 256 W HN 0.375 nan 8.180 nan 0.000 0.521 257 E N 0.239 120.565 120.200 0.209 0.000 2.150 257 E HA -0.156 4.193 4.350 -0.001 0.000 0.193 257 E C 2.335 178.928 176.600 -0.012 0.000 0.985 257 E CA 1.135 57.575 56.400 0.067 0.000 0.814 257 E CB -0.355 29.406 29.700 0.101 0.000 0.752 257 E HN 0.199 nan 8.360 nan 0.000 0.466 258 A N 0.993 123.840 122.820 0.044 0.000 1.930 258 A HA -0.201 4.118 4.320 -0.001 0.000 0.217 258 A C 2.035 179.614 177.584 -0.007 0.000 1.175 258 A CA 1.218 53.272 52.037 0.028 0.000 0.627 258 A CB -0.648 18.398 19.000 0.076 0.000 0.815 258 A HN 0.398 nan 8.150 nan 0.000 0.443 259 Y N 0.809 121.016 120.300 -0.156 0.000 2.114 259 Y HA -0.170 4.380 4.550 -0.001 0.000 0.284 259 Y C 1.863 177.546 175.900 -0.362 0.000 1.143 259 Y CA 1.772 59.706 58.100 -0.276 0.000 1.135 259 Y CB -0.592 37.621 38.460 -0.410 0.000 0.980 259 Y HN 0.197 nan 8.280 nan 0.000 0.499 260 L N 0.063 120.857 121.223 -0.715 0.000 2.127 260 L HA -0.232 4.107 4.340 -0.001 0.000 0.211 260 L C 2.562 179.186 176.870 -0.410 0.000 1.089 260 L CA 1.573 56.001 54.840 -0.686 0.000 0.757 260 L CB -0.518 41.288 42.059 -0.422 0.000 0.899 260 L HN 0.197 nan 8.230 nan 0.000 0.434 261 R N -0.495 119.847 120.500 -0.263 0.000 2.193 261 R HA -0.015 4.324 4.340 -0.001 0.000 0.213 261 R C 1.163 177.367 176.300 -0.159 0.000 1.055 261 R CA -0.034 55.968 56.100 -0.164 0.000 0.995 261 R CB -0.085 30.159 30.300 -0.093 0.000 0.893 261 R HN 0.249 nan 8.270 nan 0.000 0.459 262 R N 0.498 120.881 120.500 -0.194 0.000 2.734 262 R HA 0.024 4.363 4.340 -0.001 0.000 0.266 262 R C -0.685 175.517 176.300 -0.164 0.000 1.044 262 R CA -0.114 55.899 56.100 -0.145 0.000 1.128 262 R CB 0.530 30.758 30.300 -0.121 0.000 1.010 262 R HN 0.085 nan 8.270 nan 0.000 0.461 263 C N 3.402 122.639 119.300 -0.105 0.000 2.499 263 C HA 0.405 4.864 4.460 -0.001 0.000 0.386 263 C C 0.906 175.837 174.990 -0.099 0.000 1.293 263 C CA -0.260 58.700 59.018 -0.097 0.000 1.884 263 C CB 0.048 27.751 27.740 -0.061 0.000 2.509 263 C HN 0.855 nan 8.230 nan 0.000 0.566 264 G N 2.503 111.233 108.800 -0.116 0.000 2.477 264 G HA2 0.463 4.422 3.960 -0.001 0.000 0.304 264 G HA3 0.463 4.422 3.960 -0.001 0.000 0.304 264 G C -0.671 174.188 174.900 -0.070 0.000 1.175 264 G CA -0.134 44.904 45.100 -0.104 0.000 0.907 264 G HN 0.699 nan 8.290 nan 0.000 0.509 265 Q N 0.128 119.894 119.800 -0.058 0.000 2.286 265 Q HA 0.265 4.604 4.340 -0.001 0.000 0.267 265 Q C 0.288 176.260 176.000 -0.046 0.000 1.028 265 Q CA 0.489 56.265 55.803 -0.045 0.000 0.901 265 Q CB 0.345 29.058 28.738 -0.040 0.000 1.183 265 Q HN 0.573 nan 8.270 nan 0.000 0.392 266 Q N 0.000 119.776 119.800 -0.040 0.000 2.315 266 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 266 Q CA 0.000 55.781 55.803 -0.037 0.000 1.022 266 Q CB 0.000 28.716 28.738 -0.036 0.000 1.108 266 Q HN 0.000 nan 8.270 nan 0.000 0.481