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_D 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 0.000 176.584 176.600 -0.027 0.000 0.988 3 K CA 0.000 56.291 56.287 0.006 0.000 0.838 3 K CB 0.000 32.528 32.500 0.047 0.000 1.064 4 A N 0.743 123.538 122.820 -0.041 0.000 2.280 4 A HA 0.513 4.832 4.320 -0.001 0.000 0.268 4 A C 0.343 177.883 177.584 -0.073 0.000 1.111 4 A CA 0.085 52.082 52.037 -0.067 0.000 0.814 4 A CB 0.086 19.033 19.000 -0.089 0.000 1.093 4 A HN 0.689 nan 8.150 nan 0.000 0.498 5 T N -2.257 112.255 114.554 -0.070 0.000 2.788 5 T HA 0.277 4.627 4.350 -0.001 0.000 0.287 5 T C 0.763 175.446 174.700 -0.027 0.000 1.007 5 T CA 0.238 62.320 62.100 -0.029 0.000 1.005 5 T CB 0.007 68.885 68.868 0.018 0.000 1.012 5 T HN 0.414 nan 8.240 nan 0.000 0.530 6 Y N 0.436 120.828 120.300 0.152 0.000 2.165 6 Y HA -0.014 4.536 4.550 -0.001 0.000 0.286 6 Y C 2.700 178.578 175.900 -0.036 0.000 1.155 6 Y CA 1.282 59.425 58.100 0.072 0.000 1.164 6 Y CB -0.732 37.889 38.460 0.268 0.000 0.978 6 Y HN 0.737 nan 8.280 nan 0.000 0.513 7 K N 0.672 121.133 120.400 0.103 0.000 2.032 7 K HA -0.237 4.083 4.320 -0.001 0.000 0.209 7 K C 1.773 178.307 176.600 -0.110 0.000 1.048 7 K CA 2.044 58.244 56.287 -0.146 0.000 0.927 7 K CB -0.131 32.059 32.500 -0.516 0.000 0.712 7 K HN 0.401 nan 8.250 nan 0.000 0.441 8 E N -0.068 120.066 120.200 -0.110 0.000 2.106 8 E HA -0.148 4.202 4.350 -0.001 0.000 0.192 8 E C 2.134 178.641 176.600 -0.156 0.000 0.984 8 E CA 1.061 57.394 56.400 -0.111 0.000 0.806 8 E CB 0.050 29.693 29.700 -0.095 0.000 0.750 8 E HN 0.283 nan 8.360 nan 0.000 0.458 9 R N 0.501 120.826 120.500 -0.291 0.000 2.148 9 R HA -0.025 4.315 4.340 -0.001 0.000 0.227 9 R C 2.263 178.355 176.300 -0.347 0.000 1.103 9 R CA 0.957 56.770 56.100 -0.478 0.000 0.983 9 R CB -0.185 29.460 30.300 -1.092 0.000 0.874 9 R HN 0.091 nan 8.270 nan 0.000 0.451 10 A N 1.136 123.829 122.820 -0.212 0.000 1.969 10 A HA -0.015 4.304 4.320 -0.001 0.000 0.218 10 A C 2.254 179.880 177.584 0.070 0.000 1.169 10 A CA 1.480 53.566 52.037 0.081 0.000 0.635 10 A CB -0.365 18.729 19.000 0.157 0.000 0.810 10 A HN 0.362 nan 8.150 nan 0.000 0.445 11 A N -0.721 122.102 122.820 0.005 0.000 2.072 11 A HA 0.097 4.417 4.320 -0.001 0.000 0.216 11 A C 2.121 179.708 177.584 0.006 0.000 1.156 11 A CA 1.969 54.011 52.037 0.008 0.000 0.701 11 A CB -0.565 18.425 19.000 -0.016 0.000 0.816 11 A HN 0.702 nan 8.150 nan 0.000 0.458 12 T N -4.695 109.855 114.554 -0.006 0.000 2.971 12 T HA 0.184 4.533 4.350 -0.001 0.000 0.252 12 T C 0.578 175.272 174.700 -0.009 0.000 1.022 12 T CA 0.006 62.093 62.100 -0.023 0.000 0.980 12 T CB -0.523 68.306 68.868 -0.065 0.000 1.044 12 T HN 0.424 nan 8.240 nan 0.000 0.501 13 H N 4.014 123.081 119.070 -0.005 0.000 2.964 13 H HA 0.199 4.755 4.556 -0.001 0.000 0.328 13 H C -0.989 174.368 175.328 0.050 0.000 1.030 13 H CA -0.828 55.248 56.048 0.047 0.000 1.445 13 H CB 1.147 31.009 29.762 0.167 0.000 1.449 13 H HN 0.027 nan 8.280 nan 0.000 0.581 14 P HA -0.088 nan 4.420 nan 0.000 0.223 14 P C 0.031 177.427 177.300 0.161 0.000 1.151 14 P CA 0.533 63.625 63.100 -0.014 0.000 0.787 14 P CB 0.471 32.105 31.700 -0.110 0.000 0.788 15 S N 0.493 116.451 115.700 0.431 0.000 2.438 15 S HA 0.347 4.816 4.470 -0.001 0.000 0.293 15 S C -1.728 172.997 174.600 0.209 0.000 1.141 15 S CA -1.710 56.677 58.200 0.310 0.000 1.080 15 S CB 1.016 64.390 63.200 0.289 0.000 0.978 15 S HN -0.192 nan 8.310 nan 0.000 0.479 16 P HA -0.108 nan 4.420 nan 0.000 0.216 16 P C 1.516 178.849 177.300 0.056 0.000 1.150 16 P CA 0.511 63.667 63.100 0.093 0.000 0.837 16 P CB 0.125 31.871 31.700 0.076 0.000 0.786 17 V N -0.337 119.593 119.914 0.028 0.000 2.453 17 V HA -0.187 3.932 4.120 -0.001 0.000 0.247 17 V C 2.103 178.139 176.094 -0.098 0.000 1.048 17 V CA 2.216 64.499 62.300 -0.028 0.000 1.049 17 V CB -1.247 30.546 31.823 -0.050 0.000 0.672 17 V HN 0.048 nan 8.190 nan 0.000 0.457 18 A N -0.210 122.524 122.820 -0.143 0.000 1.898 18 A HA -0.006 4.313 4.320 -0.001 0.000 0.216 18 A C 2.400 179.925 177.584 -0.098 0.000 1.181 18 A CA 1.942 53.784 52.037 -0.325 0.000 0.620 18 A CB -0.898 17.689 19.000 -0.688 0.000 0.819 18 A HN 0.759 nan 8.150 nan 0.000 0.442 19 A N -0.152 122.726 122.820 0.097 0.000 1.933 19 A HA -0.152 4.167 4.320 -0.001 0.000 0.218 19 A C 2.112 179.787 177.584 0.151 0.000 1.175 19 A CA 2.001 54.173 52.037 0.225 0.000 0.628 19 A CB -0.426 18.683 19.000 0.181 0.000 0.814 19 A HN 0.551 nan 8.150 nan 0.000 0.444 20 K N -0.799 119.639 120.400 0.065 0.000 2.057 20 K HA -0.117 4.203 4.320 -0.001 0.000 0.207 20 K C 1.864 178.474 176.600 0.017 0.000 1.049 20 K CA 1.434 57.747 56.287 0.044 0.000 0.931 20 K CB -0.257 32.255 32.500 0.020 0.000 0.714 20 K HN 0.334 nan 8.250 nan 0.000 0.440 21 L N 0.364 121.546 121.223 -0.069 0.000 2.056 21 L HA -0.044 4.296 4.340 -0.001 0.000 0.207 21 L C 1.768 178.556 176.870 -0.137 0.000 1.078 21 L CA 1.638 56.383 54.840 -0.157 0.000 0.749 21 L CB -0.610 41.254 42.059 -0.325 0.000 0.901 21 L HN 0.109 nan 8.230 nan 0.000 0.433 22 F N 0.398 120.316 119.950 -0.053 0.000 2.171 22 F HA -0.187 4.339 4.527 -0.001 0.000 0.300 22 F C 2.342 178.184 175.800 0.069 0.000 1.090 22 F CA 1.790 59.782 58.000 -0.015 0.000 1.293 22 F CB -1.019 38.009 39.000 0.047 0.000 1.013 22 F HN 0.290 nan 8.300 nan 0.000 0.486 23 N N 0.058 118.914 118.700 0.261 0.000 2.188 23 N HA -0.120 4.620 4.740 -0.001 0.000 0.184 23 N C 1.937 177.556 175.510 0.182 0.000 1.018 23 N CA 0.938 54.123 53.050 0.226 0.000 0.858 23 N CB -0.141 38.443 38.487 0.161 0.000 0.989 23 N HN 0.159 nan 8.380 nan 0.000 0.426 24 I N 0.858 121.490 120.570 0.104 0.000 2.226 24 I HA -0.295 3.874 4.170 -0.001 0.000 0.245 24 I C 2.109 178.250 176.117 0.041 0.000 1.100 24 I CA 1.188 62.525 61.300 0.061 0.000 1.374 24 I CB -0.158 37.866 38.000 0.039 0.000 1.057 24 I HN 0.198 nan 8.210 nan 0.000 0.413 25 M N -0.571 119.045 119.600 0.027 0.000 2.086 25 M HA -0.265 4.214 4.480 -0.001 0.000 0.261 25 M C 2.488 178.874 176.300 0.144 0.000 1.067 25 M CA 2.011 57.305 55.300 -0.009 0.000 1.116 25 M CB -0.799 31.644 32.600 -0.262 0.000 1.348 25 M HN 0.259 nan 8.290 nan 0.000 0.407 26 H N 0.411 119.622 119.070 0.235 0.000 2.321 26 H HA -0.107 4.448 4.556 -0.001 0.000 0.300 26 H C 1.777 177.190 175.328 0.141 0.000 1.087 26 H CA 2.122 58.386 56.048 0.359 0.000 1.319 26 H CB 0.035 30.006 29.762 0.348 0.000 1.379 26 H HN 0.407 nan 8.280 nan 0.000 0.501 27 E N -0.004 120.175 120.200 -0.036 0.000 2.072 27 E HA -0.101 4.249 4.350 -0.001 0.000 0.191 27 E C 1.612 178.107 176.600 -0.175 0.000 0.985 27 E CA 1.070 57.397 56.400 -0.121 0.000 0.801 27 E CB 0.136 29.847 29.700 0.018 0.000 0.750 27 E HN 0.484 nan 8.360 nan 0.000 0.452 28 K N 0.333 120.634 120.400 -0.164 0.000 2.404 28 K HA 0.071 4.390 4.320 -0.001 0.000 0.194 28 K C -0.345 176.022 176.600 -0.390 0.000 1.023 28 K CA 0.032 56.205 56.287 -0.190 0.000 1.094 28 K CB 0.473 32.921 32.500 -0.085 0.000 0.841 28 K HN 0.050 nan 8.250 nan 0.000 0.523 29 Q N 0.862 120.254 119.800 -0.679 0.000 2.453 29 Q HA -0.187 4.153 4.340 -0.001 0.000 0.330 29 Q C -0.600 174.758 176.000 -1.070 0.000 1.417 29 Q CA 0.738 55.570 55.803 -1.617 0.000 0.902 29 Q CB -1.815 26.093 28.738 -1.384 0.000 1.154 29 Q HN 0.243 nan 8.270 nan 0.000 0.395 30 T N -0.051 114.248 114.554 -0.424 0.000 2.982 30 T HA 0.520 4.870 4.350 -0.001 0.000 0.321 30 T C -0.602 174.178 174.700 0.133 0.000 1.229 30 T CA -0.340 61.765 62.100 0.008 0.000 1.044 30 T CB 0.943 69.786 68.868 -0.042 0.000 1.184 30 T HN 0.397 nan 8.240 nan 0.000 0.477 31 N N 3.631 122.454 118.700 0.206 0.000 2.299 31 N HA 0.236 4.976 4.740 -0.001 0.000 0.246 31 N C -0.577 174.975 175.510 0.069 0.000 1.254 31 N CA -0.501 52.586 53.050 0.062 0.000 0.879 31 N CB 0.154 38.703 38.487 0.104 0.000 1.214 31 N HN 0.399 nan 8.380 nan 0.000 0.510 32 L N 0.907 122.175 121.223 0.074 0.000 2.276 32 L HA 0.500 4.840 4.340 -0.001 0.000 0.286 32 L C -0.612 176.262 176.870 0.007 0.000 1.061 32 L CA -0.925 53.950 54.840 0.058 0.000 0.807 32 L CB 0.868 42.971 42.059 0.074 0.000 1.177 32 L HN 0.363 nan 8.230 nan 0.000 0.429 33 C N 5.686 124.990 119.300 0.008 0.000 2.322 33 C HA 0.876 5.336 4.460 -0.001 0.000 0.324 33 C C 0.371 175.343 174.990 -0.029 0.000 1.284 33 C CA -0.467 58.551 59.018 0.000 0.000 1.606 33 C CB -0.130 27.643 27.740 0.056 0.000 2.251 33 C HN 1.046 nan 8.230 nan 0.000 0.502 34 A N 4.866 127.644 122.820 -0.069 0.000 2.252 34 A HA 0.603 4.923 4.320 -0.001 0.000 0.309 34 A C 0.142 177.701 177.584 -0.042 0.000 1.285 34 A CA 0.002 51.994 52.037 -0.075 0.000 0.900 34 A CB 0.618 19.538 19.000 -0.133 0.000 1.157 34 A HN 1.066 nan 8.150 nan 0.000 0.536 35 S N 3.274 118.982 115.700 0.013 0.000 2.434 35 S HA 0.489 4.958 4.470 -0.001 0.000 0.318 35 S C -0.463 174.210 174.600 0.122 0.000 1.062 35 S CA -0.492 57.761 58.200 0.088 0.000 1.116 35 S CB -0.575 62.684 63.200 0.098 0.000 0.977 35 S HN 0.562 nan 8.310 nan 0.000 0.480 36 L N 5.677 126.930 121.223 0.051 0.000 2.314 36 L HA 0.395 4.734 4.340 -0.001 0.000 0.275 36 L C -0.105 176.665 176.870 -0.168 0.000 1.068 36 L CA -0.671 54.068 54.840 -0.168 0.000 0.894 36 L CB 0.556 42.434 42.059 -0.303 0.000 1.275 36 L HN 0.605 nan 8.230 nan 0.000 0.432 37 D N 3.313 123.518 120.400 -0.324 0.000 2.639 37 D HA 0.230 4.870 4.640 -0.001 0.000 0.233 37 D C 0.070 176.264 176.300 -0.177 0.000 1.161 37 D CA -0.261 53.452 54.000 -0.478 0.000 1.003 37 D CB 0.725 41.074 40.800 -0.752 0.000 1.034 37 D HN 0.197 nan 8.370 nan 0.000 0.514 38 V N -1.181 118.640 119.914 -0.155 0.000 3.093 38 V HA 0.483 4.603 4.120 -0.001 0.000 0.320 38 V C 1.459 177.525 176.094 -0.047 0.000 1.093 38 V CA -1.183 61.056 62.300 -0.101 0.000 1.016 38 V CB 2.235 33.951 31.823 -0.179 0.000 1.096 38 V HN 0.258 nan 8.190 nan 0.000 0.452 39 R N 0.298 120.785 120.500 -0.022 0.000 2.210 39 R HA 0.136 4.475 4.340 -0.001 0.000 0.203 39 R C 0.662 176.968 176.300 0.011 0.000 1.010 39 R CA 1.129 57.230 56.100 0.001 0.000 1.008 39 R CB 0.101 30.405 30.300 0.006 0.000 0.923 39 R HN 1.012 nan 8.270 nan 0.000 0.469 40 T N -3.820 110.731 114.554 -0.005 0.000 2.907 40 T HA 0.244 4.593 4.350 -0.001 0.000 0.292 40 T C 0.695 175.387 174.700 -0.012 0.000 1.043 40 T CA -0.788 61.312 62.100 0.000 0.000 1.003 40 T CB 1.991 70.855 68.868 -0.006 0.000 1.084 40 T HN -0.155 nan 8.240 nan 0.000 0.483 41 T N 0.941 115.492 114.554 -0.005 0.000 2.759 41 T HA -0.094 4.255 4.350 -0.001 0.000 0.269 41 T C 1.814 176.491 174.700 -0.038 0.000 1.042 41 T CA 1.594 63.680 62.100 -0.023 0.000 1.140 41 T CB -0.307 68.535 68.868 -0.042 0.000 0.864 41 T HN 0.752 nan 8.240 nan 0.000 0.455 42 K N 1.005 121.385 120.400 -0.034 0.000 2.009 42 K HA -0.166 4.154 4.320 -0.001 0.000 0.210 42 K C 2.231 178.804 176.600 -0.045 0.000 1.049 42 K CA 1.656 57.922 56.287 -0.035 0.000 0.929 42 K CB -0.050 32.435 32.500 -0.026 0.000 0.714 42 K HN 0.411 nan 8.250 nan 0.000 0.440 43 E N 0.435 120.604 120.200 -0.052 0.000 2.110 43 E HA -0.214 4.135 4.350 -0.001 0.000 0.193 43 E C 2.010 178.538 176.600 -0.120 0.000 0.988 43 E CA 1.057 57.409 56.400 -0.079 0.000 0.804 43 E CB -0.120 29.530 29.700 -0.084 0.000 0.745 43 E HN 0.197 nan 8.360 nan 0.000 0.458 44 L N 1.081 122.239 121.223 -0.108 0.000 1.976 44 L HA -0.187 4.153 4.340 -0.001 0.000 0.209 44 L C 2.096 178.910 176.870 -0.095 0.000 1.071 44 L CA 1.668 56.436 54.840 -0.120 0.000 0.746 44 L CB -0.446 41.569 42.059 -0.072 0.000 0.890 44 L HN 0.120 nan 8.230 nan 0.000 0.432 45 L N -0.526 120.662 121.223 -0.059 0.000 2.079 45 L HA -0.227 4.113 4.340 -0.001 0.000 0.210 45 L C 2.583 179.430 176.870 -0.038 0.000 1.081 45 L CA 1.708 56.528 54.840 -0.033 0.000 0.752 45 L CB -0.815 41.231 42.059 -0.022 0.000 0.896 45 L HN 0.518 nan 8.230 nan 0.000 0.433 46 E N 1.013 121.181 120.200 -0.053 0.000 2.031 46 E HA -0.232 4.118 4.350 -0.001 0.000 0.193 46 E C 2.359 178.913 176.600 -0.076 0.000 0.994 46 E CA 1.283 57.653 56.400 -0.050 0.000 0.800 46 E CB -0.061 29.610 29.700 -0.048 0.000 0.752 46 E HN 0.477 nan 8.360 nan 0.000 0.447 47 L N 0.553 121.705 121.223 -0.119 0.000 2.056 47 L HA -0.156 4.183 4.340 -0.001 0.000 0.207 47 L C 2.638 179.410 176.870 -0.163 0.000 1.078 47 L CA 0.672 55.418 54.840 -0.156 0.000 0.749 47 L CB -0.313 41.582 42.059 -0.273 0.000 0.901 47 L HN 0.113 nan 8.230 nan 0.000 0.433 48 V N -0.081 119.745 119.914 -0.147 0.000 2.343 48 V HA -0.291 3.829 4.120 -0.001 0.000 0.247 48 V C 2.494 178.490 176.094 -0.163 0.000 1.051 48 V CA 1.998 64.206 62.300 -0.153 0.000 1.036 48 V CB -0.459 31.344 31.823 -0.034 0.000 0.654 48 V HN 0.432 nan 8.190 nan 0.000 0.451 49 E N 0.798 120.939 120.200 -0.099 0.000 2.058 49 E HA -0.220 4.129 4.350 -0.001 0.000 0.194 49 E C 2.130 178.575 176.600 -0.258 0.000 0.997 49 E CA 1.801 58.129 56.400 -0.121 0.000 0.801 49 E CB -0.485 29.212 29.700 -0.005 0.000 0.746 49 E HN 0.534 nan 8.360 nan 0.000 0.450 50 A N -0.182 122.537 122.820 -0.170 0.000 1.969 50 A HA -0.061 4.258 4.320 -0.001 0.000 0.218 50 A C 2.138 179.607 177.584 -0.192 0.000 1.169 50 A CA 1.284 53.233 52.037 -0.147 0.000 0.635 50 A CB -0.379 18.571 19.000 -0.083 0.000 0.810 50 A HN 0.330 nan 8.150 nan 0.000 0.445 51 L N -1.361 119.723 121.223 -0.232 0.000 2.416 51 L HA 0.138 4.478 4.340 -0.001 0.000 0.216 51 L C 2.641 179.320 176.870 -0.318 0.000 1.098 51 L CA 0.411 55.110 54.840 -0.235 0.000 0.840 51 L CB -0.535 41.392 42.059 -0.219 0.000 0.981 51 L HN 0.425 nan 8.230 nan 0.000 0.462 52 G N 2.006 110.534 108.800 -0.453 0.000 2.649 52 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.220 52 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.220 52 G C -0.703 174.130 174.900 -0.111 0.000 1.189 52 G CA 1.181 46.062 45.100 -0.364 0.000 0.777 52 G HN 0.294 nan 8.290 nan 0.000 0.602 53 P HA -0.036 nan 4.420 nan 0.000 0.218 53 P C 1.580 178.887 177.300 0.011 0.000 1.148 53 P CA 1.281 64.410 63.100 0.048 0.000 0.822 53 P CB 0.124 31.844 31.700 0.032 0.000 0.784 54 K N -0.771 119.601 120.400 -0.047 0.000 2.374 54 K HA 0.222 4.542 4.320 -0.001 0.000 0.196 54 K C 1.119 177.697 176.600 -0.037 0.000 1.023 54 K CA 0.001 56.267 56.287 -0.035 0.000 1.103 54 K CB 0.009 32.493 32.500 -0.026 0.000 0.848 54 K HN 0.357 nan 8.250 nan 0.000 0.528 55 I N -3.026 117.508 120.570 -0.061 0.000 2.910 55 I HA 0.308 4.478 4.170 -0.001 0.000 0.310 55 I C 1.159 177.278 176.117 0.003 0.000 1.043 55 I CA -1.056 60.203 61.300 -0.069 0.000 1.053 55 I CB 1.946 39.830 38.000 -0.193 0.000 1.242 55 I HN -0.104 nan 8.210 nan 0.000 0.452 56 C N 2.094 121.398 119.300 0.005 0.000 3.019 56 C HA 0.642 5.101 4.460 -0.001 0.000 0.295 56 C C 0.043 175.084 174.990 0.085 0.000 1.256 56 C CA -0.205 58.839 59.018 0.044 0.000 1.706 56 C CB -0.304 27.416 27.740 -0.035 0.000 2.153 56 C HN 0.720 nan 8.230 nan 0.000 0.618 57 L N 0.805 122.050 121.223 0.037 0.000 2.513 57 L HA 0.752 5.091 4.340 -0.001 0.000 0.261 57 L C -1.472 175.395 176.870 -0.005 0.000 0.945 57 L CA -0.634 54.254 54.840 0.080 0.000 0.848 57 L CB 1.937 44.041 42.059 0.074 0.000 1.334 57 L HN 0.234 nan 8.230 nan 0.000 0.407 58 L N 4.213 125.455 121.223 0.032 0.000 2.298 58 L HA 0.589 4.929 4.340 -0.001 0.000 0.284 58 L C -0.666 176.237 176.870 0.055 0.000 1.013 58 L CA -0.187 54.611 54.840 -0.069 0.000 0.824 58 L CB 1.150 43.093 42.059 -0.194 0.000 1.221 58 L HN 0.709 nan 8.230 nan 0.000 0.418 59 K N 3.405 123.786 120.400 -0.032 0.000 2.234 59 K HA 0.534 4.854 4.320 -0.001 0.000 0.277 59 K C -0.378 176.133 176.600 -0.149 0.000 1.038 59 K CA -0.354 55.820 56.287 -0.188 0.000 0.888 59 K CB 0.773 33.006 32.500 -0.445 0.000 1.091 59 K HN 0.778 nan 8.250 nan 0.000 0.467 60 T N 1.110 115.584 114.554 -0.134 0.000 2.927 60 T HA 0.334 4.683 4.350 -0.001 0.000 0.281 60 T C -0.356 174.182 174.700 -0.270 0.000 0.998 60 T CA -0.698 61.388 62.100 -0.023 0.000 1.019 60 T CB 0.917 69.864 68.868 0.132 0.000 1.061 60 T HN 0.658 nan 8.240 nan 0.000 0.518 61 H N 0.486 119.511 119.070 -0.074 0.000 2.429 61 H HA 0.342 4.897 4.556 -0.001 0.000 0.231 61 H C 1.238 176.493 175.328 -0.122 0.000 1.416 61 H CA -0.559 55.417 56.048 -0.119 0.000 1.443 61 H CB 0.226 29.922 29.762 -0.111 0.000 1.591 61 H HN 0.534 nan 8.280 nan 0.000 0.507 62 V N -1.928 117.928 119.914 -0.098 0.000 2.568 62 V HA -0.212 3.907 4.120 -0.001 0.000 0.253 62 V C 1.586 177.483 176.094 -0.328 0.000 1.072 62 V CA 1.821 63.991 62.300 -0.217 0.000 1.084 62 V CB 0.144 31.675 31.823 -0.486 0.000 0.676 62 V HN 0.446 nan 8.190 nan 0.000 0.469 63 D N 1.364 121.535 120.400 -0.382 0.000 2.265 63 D HA -0.080 4.560 4.640 -0.001 0.000 0.208 63 D C 1.841 178.110 176.300 -0.051 0.000 0.977 63 D CA 2.120 55.965 54.000 -0.259 0.000 0.871 63 D CB -0.007 40.662 40.800 -0.217 0.000 0.925 63 D HN 0.814 nan 8.370 nan 0.000 0.485 64 I N -2.618 117.941 120.570 -0.018 0.000 4.018 64 I HA 0.176 4.345 4.170 -0.001 0.000 0.337 64 I C 0.290 176.435 176.117 0.048 0.000 1.327 64 I CA -0.262 61.049 61.300 0.018 0.000 1.100 64 I CB 0.157 38.157 38.000 -0.002 0.000 1.025 64 I HN -0.264 nan 8.210 nan 0.000 0.396 65 L N 2.727 124.001 121.223 0.085 0.000 2.360 65 L HA 0.160 4.499 4.340 -0.001 0.000 0.276 65 L C 1.746 178.705 176.870 0.147 0.000 1.121 65 L CA -0.007 54.908 54.840 0.125 0.000 0.845 65 L CB 1.642 43.828 42.059 0.211 0.000 1.143 65 L HN 0.356 nan 8.230 nan 0.000 0.452 66 T N -2.593 112.022 114.554 0.101 0.000 3.043 66 T HA -0.051 4.298 4.350 -0.001 0.000 0.263 66 T C 0.611 175.370 174.700 0.099 0.000 1.094 66 T CA 0.612 62.766 62.100 0.090 0.000 1.127 66 T CB -0.150 68.750 68.868 0.053 0.000 0.905 66 T HN 0.681 nan 8.240 nan 0.000 0.490 67 D N 0.202 120.663 120.400 0.101 0.000 2.891 67 D HA 0.215 4.855 4.640 -0.001 0.000 0.312 67 D C -0.347 176.001 176.300 0.081 0.000 1.354 67 D CA -1.120 52.922 54.000 0.071 0.000 0.838 67 D CB -1.120 39.692 40.800 0.021 0.000 1.117 67 D HN 0.389 nan 8.370 nan 0.000 0.473 68 F N 2.459 122.436 119.950 0.044 0.000 2.529 68 F HA 0.392 4.919 4.527 -0.000 0.000 0.365 68 F C 0.193 175.990 175.800 -0.005 0.000 1.102 68 F CA 0.176 58.207 58.000 0.052 0.000 1.271 68 F CB 0.729 39.850 39.000 0.202 0.000 1.120 68 F HN 0.138 nan 8.300 nan 0.000 0.579 69 S N 6.398 121.404 115.700 -1.156 0.000 2.552 69 S HA 0.320 4.790 4.470 -0.001 0.000 0.272 69 S C 0.079 174.134 174.600 -0.909 0.000 1.150 69 S CA -1.044 56.666 58.200 -0.817 0.000 0.849 69 S CB 1.344 64.334 63.200 -0.350 0.000 1.113 69 S HN 0.635 nan 8.310 nan 0.000 0.458 70 M N 1.341 120.628 119.600 -0.521 0.000 2.099 70 M HA 0.034 4.513 4.480 -0.001 0.000 0.262 70 M C 1.832 177.976 176.300 -0.260 0.000 1.067 70 M CA 1.648 56.750 55.300 -0.329 0.000 1.124 70 M CB -1.555 30.977 32.600 -0.113 0.000 1.353 70 M HN 0.804 nan 8.290 nan 0.000 0.410 71 E N -0.350 119.729 120.200 -0.202 0.000 2.152 71 E HA -0.030 4.319 4.350 -0.001 0.000 0.192 71 E C 2.091 178.594 176.600 -0.161 0.000 0.983 71 E CA 1.361 57.673 56.400 -0.147 0.000 0.818 71 E CB -0.253 29.383 29.700 -0.106 0.000 0.758 71 E HN 0.582 nan 8.360 nan 0.000 0.467 72 G N -0.266 108.409 108.800 -0.207 0.000 2.595 72 G HA2 -0.069 3.890 3.960 -0.001 0.000 0.213 72 G HA3 -0.069 3.890 3.960 -0.001 0.000 0.213 72 G C 1.467 176.244 174.900 -0.204 0.000 1.141 72 G CA 0.770 45.762 45.100 -0.179 0.000 0.806 72 G HN 0.186 nan 8.290 nan 0.000 0.530 73 T N 0.291 114.653 114.554 -0.320 0.000 3.156 73 T HA 0.068 4.417 4.350 -0.001 0.000 0.236 73 T C 2.476 176.995 174.700 -0.302 0.000 0.978 73 T CA 0.698 62.617 62.100 -0.302 0.000 1.240 73 T CB -0.301 68.332 68.868 -0.391 0.000 0.951 73 T HN -0.062 nan 8.240 nan 0.000 0.420 74 V N 2.538 122.192 119.914 -0.434 0.000 2.255 74 V HA -0.219 3.901 4.120 -0.001 0.000 0.247 74 V C 2.573 178.530 176.094 -0.228 0.000 1.051 74 V CA 2.023 64.064 62.300 -0.432 0.000 1.018 74 V CB -0.683 30.826 31.823 -0.523 0.000 0.641 74 V HN 0.440 nan 8.190 nan 0.000 0.445 75 K N 0.864 121.156 120.400 -0.180 0.000 2.000 75 K HA -0.210 4.110 4.320 -0.001 0.000 0.218 75 K C 0.080 176.632 176.600 -0.080 0.000 1.053 75 K CA 2.429 58.654 56.287 -0.105 0.000 0.946 75 K CB -1.343 31.099 32.500 -0.097 0.000 0.723 75 K HN 0.458 nan 8.250 nan 0.000 0.446 76 P HA -0.161 nan 4.420 nan 0.000 0.218 76 P C 1.595 178.883 177.300 -0.021 0.000 1.149 76 P CA 0.916 63.989 63.100 -0.046 0.000 0.817 76 P CB -0.013 31.658 31.700 -0.047 0.000 0.785 77 L N 0.685 121.882 121.223 -0.043 0.000 2.017 77 L HA -0.108 4.231 4.340 -0.001 0.000 0.208 77 L C 2.442 179.327 176.870 0.026 0.000 1.073 77 L CA 2.012 56.857 54.840 0.008 0.000 0.745 77 L CB -1.198 40.829 42.059 -0.054 0.000 0.894 77 L HN -0.177 nan 8.230 nan 0.000 0.432 78 K N -0.839 119.554 120.400 -0.012 0.000 2.147 78 K HA -0.095 4.225 4.320 -0.001 0.000 0.205 78 K C 2.020 178.589 176.600 -0.052 0.000 1.049 78 K CA 1.161 57.441 56.287 -0.011 0.000 0.936 78 K CB -0.323 32.185 32.500 0.014 0.000 0.722 78 K HN 0.438 nan 8.250 nan 0.000 0.446 79 A N 1.591 124.389 122.820 -0.037 0.000 1.902 79 A HA -0.135 4.185 4.320 -0.001 0.000 0.217 79 A C 2.140 179.695 177.584 -0.050 0.000 1.181 79 A CA 1.225 53.235 52.037 -0.045 0.000 0.623 79 A CB -0.550 18.433 19.000 -0.029 0.000 0.818 79 A HN 0.149 nan 8.150 nan 0.000 0.443 80 L N 0.224 121.454 121.223 0.012 0.000 2.056 80 L HA -0.168 4.172 4.340 -0.001 0.000 0.207 80 L C 3.084 179.872 176.870 -0.137 0.000 1.078 80 L CA 1.562 56.479 54.840 0.129 0.000 0.749 80 L CB -0.449 41.799 42.059 0.316 0.000 0.901 80 L HN 0.621 nan 8.230 nan 0.000 0.433 81 S N 0.027 115.425 115.700 -0.503 0.000 2.382 81 S HA -0.176 4.293 4.470 -0.001 0.000 0.228 81 S C 2.092 176.296 174.600 -0.661 0.000 1.027 81 S CA 0.936 58.345 58.200 -1.319 0.000 0.991 81 S CB -0.402 62.359 63.200 -0.732 0.000 0.823 81 S HN 0.351 nan 8.310 nan 0.000 0.469 82 A N 2.039 124.663 122.820 -0.325 0.000 1.897 82 A HA 0.078 4.397 4.320 -0.001 0.000 0.215 82 A C 2.232 179.700 177.584 -0.194 0.000 1.181 82 A CA 1.464 53.380 52.037 -0.203 0.000 0.620 82 A CB -0.640 18.283 19.000 -0.128 0.000 0.821 82 A HN 0.613 nan 8.150 nan 0.000 0.443 83 K N -1.649 118.622 120.400 -0.215 0.000 2.025 83 K HA -0.142 4.178 4.320 -0.001 0.000 0.207 83 K C 1.236 177.605 176.600 -0.384 0.000 1.049 83 K CA 1.672 57.772 56.287 -0.312 0.000 0.933 83 K CB -0.263 31.995 32.500 -0.403 0.000 0.714 83 K HN 0.510 nan 8.250 nan 0.000 0.438 84 Y N 0.466 120.730 120.300 -0.059 0.000 2.457 84 Y HA 0.149 4.699 4.550 -0.001 0.000 0.263 84 Y C -0.095 175.830 175.900 0.041 0.000 1.164 84 Y CA -0.096 58.038 58.100 0.057 0.000 1.274 84 Y CB 0.051 38.675 38.460 0.273 0.000 1.097 84 Y HN 0.221 nan 8.280 nan 0.000 0.523 85 N N 1.175 119.857 118.700 -0.031 0.000 2.568 85 N HA -0.222 4.517 4.740 -0.001 0.000 0.277 85 N C -1.476 174.086 175.510 0.086 0.000 1.200 85 N CA 0.837 53.865 53.050 -0.036 0.000 0.702 85 N CB -1.375 37.123 38.487 0.019 0.000 0.889 85 N HN 0.358 nan 8.380 nan 0.000 0.546 86 F N -0.541 119.449 119.950 0.066 0.000 2.668 86 F HA 0.696 5.223 4.527 -0.001 0.000 0.309 86 F C -0.843 174.989 175.800 0.053 0.000 1.117 86 F CA -1.361 56.668 58.000 0.048 0.000 0.951 86 F CB 0.870 39.900 39.000 0.051 0.000 1.323 86 F HN -0.053 nan 8.300 nan 0.000 0.451 87 L N 2.274 123.693 121.223 0.326 0.000 2.387 87 L HA 0.598 4.937 4.340 -0.001 0.000 0.266 87 L C -0.543 176.547 176.870 0.367 0.000 1.059 87 L CA -1.159 53.818 54.840 0.229 0.000 0.801 87 L CB 1.587 43.707 42.059 0.103 0.000 1.223 87 L HN 0.601 nan 8.230 nan 0.000 0.456 88 L N 1.627 123.033 121.223 0.305 0.000 2.317 88 L HA 0.426 4.766 4.340 -0.001 0.000 0.281 88 L C -1.000 176.081 176.870 0.352 0.000 1.024 88 L CA -0.315 54.749 54.840 0.373 0.000 0.810 88 L CB 1.688 44.017 42.059 0.450 0.000 1.240 88 L HN 0.341 nan 8.230 nan 0.000 0.427 89 F N 3.527 123.553 119.950 0.127 0.000 2.577 89 F HA 0.389 4.916 4.527 -0.001 0.000 0.344 89 F C -0.194 175.614 175.800 0.013 0.000 1.145 89 F CA -1.446 56.573 58.000 0.032 0.000 0.996 89 F CB 1.228 40.218 39.000 -0.017 0.000 1.248 89 F HN 0.419 nan 8.300 nan 0.000 0.447 90 E N 3.443 123.789 120.200 0.243 0.000 2.289 90 E HA 0.118 4.468 4.350 -0.001 0.000 0.278 90 E C 0.468 176.912 176.600 -0.260 0.000 1.032 90 E CA 0.331 56.718 56.400 -0.022 0.000 0.854 90 E CB 1.195 30.889 29.700 -0.009 0.000 1.046 90 E HN 0.720 nan 8.360 nan 0.000 0.409 91 D N 3.265 123.342 120.400 -0.539 0.000 2.219 91 D HA -0.124 4.516 4.640 -0.001 0.000 0.205 91 D C 0.255 176.322 176.300 -0.388 0.000 0.970 91 D CA 0.419 54.051 54.000 -0.613 0.000 0.851 91 D CB 0.109 40.384 40.800 -0.875 0.000 0.943 91 D HN 0.394 nan 8.370 nan 0.000 0.488 92 R N 1.065 121.326 120.500 -0.397 0.000 2.695 92 R HA -0.130 4.210 4.340 -0.001 0.000 0.304 92 R C -0.538 175.404 176.300 -0.595 0.000 0.836 92 R CA 0.614 56.395 56.100 -0.532 0.000 1.135 92 R CB 0.045 29.888 30.300 -0.761 0.000 0.882 92 R HN 0.035 nan 8.270 nan 0.000 0.413 93 K N 6.046 126.208 120.400 -0.397 0.000 2.142 93 K HA 0.068 4.387 4.320 -0.001 0.000 0.250 93 K C -0.638 175.857 176.600 -0.176 0.000 1.148 93 K CA -0.220 55.899 56.287 -0.281 0.000 1.040 93 K CB 0.180 32.576 32.500 -0.172 0.000 1.569 93 K HN 0.335 nan 8.250 nan 0.000 0.361 94 F N 1.443 121.375 119.950 -0.030 0.000 2.629 94 F HA -0.056 4.471 4.527 -0.001 0.000 0.377 94 F C 1.177 177.037 175.800 0.101 0.000 1.101 94 F CA 0.258 58.266 58.000 0.013 0.000 1.301 94 F CB 0.555 39.523 39.000 -0.054 0.000 1.062 94 F HN 0.469 nan 8.300 nan 0.000 0.583 95 A N 2.545 125.536 122.820 0.285 0.000 3.339 95 A HA 0.402 4.721 4.320 -0.001 0.000 0.219 95 A C -0.724 176.948 177.584 0.147 0.000 0.974 95 A CA -0.341 51.831 52.037 0.225 0.000 1.050 95 A CB -0.131 18.985 19.000 0.193 0.000 1.271 95 A HN 0.652 nan 8.150 nan 0.000 0.565 96 D N -0.334 120.153 120.400 0.144 0.000 2.768 96 D HA 0.625 5.265 4.640 -0.001 0.000 0.327 96 D C -0.793 175.550 176.300 0.071 0.000 1.302 96 D CA 0.040 54.099 54.000 0.097 0.000 0.897 96 D CB 2.066 42.925 40.800 0.099 0.000 1.420 96 D HN 0.498 nan 8.370 nan 0.000 0.494 97 I N -3.160 117.440 120.570 0.050 0.000 3.457 97 I HA 0.841 5.011 4.170 -0.001 0.000 0.307 97 I C 0.892 177.023 176.117 0.024 0.000 1.138 97 I CA -0.344 60.973 61.300 0.029 0.000 0.974 97 I CB 1.361 39.374 38.000 0.023 0.000 1.324 97 I HN 0.612 nan 8.210 nan 0.000 0.485 98 G N 1.974 110.781 108.800 0.011 0.000 2.578 98 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.275 98 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.275 98 G C 0.313 175.221 174.900 0.013 0.000 1.271 98 G CA 0.604 45.710 45.100 0.010 0.000 0.941 98 G HN 0.885 nan 8.290 nan 0.000 0.564 99 N N -0.114 118.596 118.700 0.016 0.000 2.289 99 N HA -0.083 4.657 4.740 -0.001 0.000 0.184 99 N C 2.392 177.924 175.510 0.036 0.000 1.016 99 N CA 1.838 54.901 53.050 0.021 0.000 0.872 99 N CB -0.553 37.945 38.487 0.018 0.000 0.973 99 N HN 0.608 nan 8.380 nan 0.000 0.433 100 T N 0.801 115.380 114.554 0.042 0.000 2.674 100 T HA -0.087 4.262 4.350 -0.001 0.000 0.265 100 T C 2.059 176.809 174.700 0.084 0.000 1.039 100 T CA 0.928 63.065 62.100 0.061 0.000 1.150 100 T CB -0.456 68.448 68.868 0.060 0.000 0.864 100 T HN -0.000 nan 8.240 nan 0.000 0.427 101 V N 1.192 121.149 119.914 0.072 0.000 2.427 101 V HA -0.134 3.985 4.120 -0.001 0.000 0.248 101 V C 2.337 178.450 176.094 0.032 0.000 1.051 101 V CA 1.683 64.027 62.300 0.074 0.000 1.048 101 V CB -0.390 31.450 31.823 0.029 0.000 0.666 101 V HN 0.460 nan 8.190 nan 0.000 0.456 102 K N -0.307 120.110 120.400 0.028 0.000 2.032 102 K HA -0.160 4.159 4.320 -0.001 0.000 0.209 102 K C 2.011 178.655 176.600 0.072 0.000 1.048 102 K CA 1.769 58.083 56.287 0.046 0.000 0.927 102 K CB -0.315 32.197 32.500 0.021 0.000 0.712 102 K HN 0.410 nan 8.250 nan 0.000 0.441 103 L N 0.943 122.209 121.223 0.071 0.000 2.156 103 L HA -0.154 4.186 4.340 -0.001 0.000 0.208 103 L C 2.346 179.297 176.870 0.135 0.000 1.095 103 L CA 0.999 55.886 54.840 0.078 0.000 0.770 103 L CB -0.322 41.776 42.059 0.065 0.000 0.914 103 L HN 0.231 nan 8.230 nan 0.000 0.439 104 Q N -1.168 118.747 119.800 0.191 0.000 2.224 104 Q HA -0.223 4.117 4.340 -0.001 0.000 0.203 104 Q C 1.857 178.122 176.000 0.441 0.000 0.970 104 Q CA 1.452 57.438 55.803 0.305 0.000 0.865 104 Q CB -0.050 28.915 28.738 0.378 0.000 0.922 104 Q HN 0.472 nan 8.270 nan 0.000 0.445 105 Y N 0.168 120.532 120.300 0.106 0.000 2.343 105 Y HA -0.036 4.514 4.550 -0.001 0.000 0.294 105 Y C 2.326 178.218 175.900 -0.014 0.000 1.122 105 Y CA 1.145 59.221 58.100 -0.040 0.000 1.173 105 Y CB -0.119 38.063 38.460 -0.464 0.000 1.077 105 Y HN 0.083 nan 8.280 nan 0.000 0.542 106 S N -0.062 115.580 115.700 -0.096 0.000 2.475 106 S HA 0.431 4.900 4.470 -0.001 0.000 0.224 106 S C 1.264 175.837 174.600 -0.045 0.000 1.042 106 S CA 0.170 58.252 58.200 -0.196 0.000 0.935 106 S CB -0.405 62.694 63.200 -0.170 0.000 0.801 106 S HN 0.396 nan 8.310 nan 0.000 0.509 107 A N 1.333 124.173 122.820 0.034 0.000 3.888 107 A HA 0.825 5.145 4.320 -0.001 0.000 0.158 107 A C 1.221 178.868 177.584 0.106 0.000 1.485 107 A CA -0.119 51.955 52.037 0.061 0.000 1.261 107 A CB -0.833 18.196 19.000 0.050 0.000 1.670 107 A HN 1.681 nan 8.150 nan 0.000 0.661 108 G N -2.407 106.446 108.800 0.088 0.000 2.697 108 G HA2 -0.017 3.943 3.960 -0.001 0.000 0.240 108 G HA3 -0.017 3.943 3.960 -0.001 0.000 0.240 108 G C 0.854 175.777 174.900 0.038 0.000 1.346 108 G CA 1.218 46.366 45.100 0.080 0.000 0.887 108 G HN 2.040 nan 8.290 nan 0.000 0.569 109 V N -3.483 116.379 119.914 -0.087 0.000 2.719 109 V HA 0.083 4.203 4.120 -0.001 0.000 0.252 109 V C 2.248 178.335 176.094 -0.012 0.000 1.065 109 V CA 2.386 64.610 62.300 -0.126 0.000 1.086 109 V CB -0.997 30.650 31.823 -0.294 0.000 0.700 109 V HN 0.753 nan 8.190 nan 0.000 0.467 110 Y N 1.025 121.415 120.300 0.149 0.000 2.314 110 Y HA 0.241 4.790 4.550 -0.000 0.000 0.293 110 Y C 1.739 177.877 175.900 0.395 0.000 1.129 110 Y CA 0.317 58.485 58.100 0.114 0.000 1.201 110 Y CB -0.521 37.863 38.460 -0.126 0.000 0.999 110 Y HN 0.208 nan 8.280 nan 0.000 0.541 111 R N 0.315 121.025 120.500 0.351 0.000 3.301 111 R HA -0.257 4.083 4.340 -0.001 0.000 0.249 111 R C 0.856 177.220 176.300 0.108 0.000 0.964 111 R CA 0.599 56.828 56.100 0.216 0.000 0.653 111 R CB -2.363 28.077 30.300 0.234 0.000 1.043 111 R HN 0.466 nan 8.270 nan 0.000 0.454 112 I N 0.083 120.649 120.570 -0.006 0.000 2.145 112 I HA -0.380 3.790 4.170 -0.001 0.000 0.244 112 I C 2.675 178.318 176.117 -0.790 0.000 1.075 112 I CA 2.003 62.986 61.300 -0.529 0.000 1.332 112 I CB -0.431 37.501 38.000 -0.113 0.000 1.033 112 I HN 0.557 nan 8.210 nan 0.000 0.410 113 A N 0.247 122.666 122.820 -0.669 0.000 2.032 113 A HA -0.258 4.062 4.320 -0.001 0.000 0.221 113 A C 2.164 179.494 177.584 -0.424 0.000 1.165 113 A CA 1.893 53.430 52.037 -0.834 0.000 0.645 113 A CB -0.666 17.539 19.000 -1.325 0.000 0.807 113 A HN 0.532 nan 8.150 nan 0.000 0.453 114 E N -1.341 118.680 120.200 -0.297 0.000 2.268 114 E HA -0.142 4.208 4.350 -0.001 0.000 0.195 114 E C 1.517 178.176 176.600 0.099 0.000 0.995 114 E CA 1.214 57.588 56.400 -0.044 0.000 0.836 114 E CB -0.114 29.660 29.700 0.124 0.000 0.763 114 E HN 1.076 nan 8.360 nan 0.000 0.491 115 W N -1.788 119.553 121.300 0.067 0.000 2.340 115 W HA 0.488 5.148 4.660 -0.000 0.000 0.250 115 W C 0.045 176.632 176.519 0.113 0.000 0.952 115 W CA -0.284 57.114 57.345 0.089 0.000 1.219 115 W CB 0.036 29.563 29.460 0.113 0.000 0.921 115 W HN -0.186 nan 8.180 nan 0.000 0.603 116 A N 3.110 125.728 122.820 -0.336 0.000 2.310 116 A HA 0.219 4.539 4.320 -0.001 0.000 0.300 116 A C 1.071 178.665 177.584 0.018 0.000 1.269 116 A CA 0.088 52.039 52.037 -0.144 0.000 0.909 116 A CB 0.175 18.895 19.000 -0.467 0.000 1.144 116 A HN 0.155 nan 8.150 nan 0.000 0.540 117 D N 1.939 122.398 120.400 0.099 0.000 2.123 117 D HA -0.088 4.552 4.640 -0.001 0.000 0.196 117 D C 0.449 176.747 176.300 -0.004 0.000 0.992 117 D CA 1.635 55.669 54.000 0.056 0.000 0.833 117 D CB 0.150 40.984 40.800 0.056 0.000 0.954 117 D HN 0.602 nan 8.370 nan 0.000 0.455 118 I N 0.138 120.696 120.570 -0.021 0.000 2.608 118 I HA 0.189 4.358 4.170 -0.001 0.000 0.295 118 I C 0.019 176.107 176.117 -0.048 0.000 1.049 118 I CA -0.464 60.725 61.300 -0.184 0.000 1.063 118 I CB 2.427 40.154 38.000 -0.454 0.000 1.248 118 I HN -0.135 nan 8.210 nan 0.000 0.424 119 T N 0.864 115.338 114.554 -0.133 0.000 2.838 119 T HA 0.661 5.011 4.350 -0.001 0.000 0.292 119 T C -1.019 173.682 174.700 0.001 0.000 1.113 119 T CA -1.011 61.148 62.100 0.098 0.000 1.008 119 T CB 1.982 70.881 68.868 0.053 0.000 1.259 119 T HN 0.627 nan 8.240 nan 0.000 0.520 120 N N -0.755 118.051 118.700 0.175 0.000 2.284 120 N HA 0.734 5.473 4.740 -0.001 0.000 0.289 120 N C -1.576 173.972 175.510 0.064 0.000 1.179 120 N CA -1.030 52.052 53.050 0.053 0.000 0.774 120 N CB 1.881 40.444 38.487 0.126 0.000 1.548 120 N HN 1.129 nan 8.380 nan 0.000 0.473 121 A N 0.105 122.913 122.820 -0.021 0.000 2.515 121 A HA 0.533 4.853 4.320 -0.001 0.000 0.298 121 A C -1.322 176.247 177.584 -0.024 0.000 1.059 121 A CA -0.738 51.310 52.037 0.018 0.000 0.698 121 A CB 0.956 19.987 19.000 0.051 0.000 1.289 121 A HN 0.746 nan 8.150 nan 0.000 0.404 122 H N 0.839 119.969 119.070 0.101 0.000 2.646 122 H HA 0.275 4.831 4.556 -0.001 0.000 0.325 122 H C 1.395 176.785 175.328 0.102 0.000 1.075 122 H CA 1.019 57.144 56.048 0.129 0.000 1.421 122 H CB 1.626 31.467 29.762 0.131 0.000 1.461 122 H HN 0.847 nan 8.280 nan 0.000 0.525 123 G N 2.485 111.402 108.800 0.196 0.000 2.813 123 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.209 123 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.209 123 G C 1.609 176.508 174.900 -0.002 0.000 1.150 123 G CA 0.179 45.289 45.100 0.017 0.000 0.785 123 G HN 0.510 nan 8.290 nan 0.000 0.535 124 V N 1.730 121.741 119.914 0.163 0.000 2.439 124 V HA -0.226 3.894 4.120 -0.001 0.000 0.253 124 V C 2.939 179.085 176.094 0.087 0.000 1.074 124 V CA 2.382 64.796 62.300 0.189 0.000 1.076 124 V CB -0.146 31.859 31.823 0.302 0.000 0.664 124 V HN 0.369 nan 8.190 nan 0.000 0.461 125 V N -1.114 118.849 119.914 0.082 0.000 3.380 125 V HA 0.508 4.628 4.120 -0.001 0.000 0.268 125 V C 1.094 177.206 176.094 0.031 0.000 1.168 125 V CA 0.619 62.952 62.300 0.055 0.000 1.156 125 V CB -1.530 30.332 31.823 0.065 0.000 0.785 125 V HN 1.225 nan 8.190 nan 0.000 0.487 126 G N -0.051 108.756 108.800 0.013 0.000 2.712 126 G HA2 -0.112 3.848 3.960 -0.001 0.000 0.683 126 G HA3 -0.112 3.848 3.960 -0.001 0.000 0.683 126 G C -1.469 173.432 174.900 0.001 0.000 1.320 126 G CA -0.332 44.766 45.100 -0.002 0.000 0.847 126 G HN 0.278 nan 8.290 nan 0.000 0.553 127 P HA -0.104 nan 4.420 nan 0.000 0.218 127 P C 2.058 179.364 177.300 0.009 0.000 1.146 127 P CA 2.341 65.445 63.100 0.005 0.000 0.820 127 P CB -0.185 31.519 31.700 0.008 0.000 0.778 128 G N -0.362 108.443 108.800 0.008 0.000 2.485 128 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.221 128 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.221 128 G C 1.496 176.398 174.900 0.003 0.000 1.115 128 G CA 0.409 45.512 45.100 0.005 0.000 0.751 128 G HN 0.324 nan 8.290 nan 0.000 0.567 129 I N 0.101 120.678 120.570 0.012 0.000 2.394 129 I HA -0.107 4.063 4.170 -0.001 0.000 0.251 129 I C 2.575 178.693 176.117 0.002 0.000 1.136 129 I CA 0.606 61.911 61.300 0.008 0.000 1.425 129 I CB 0.139 38.160 38.000 0.034 0.000 1.079 129 I HN 0.078 nan 8.210 nan 0.000 0.425 130 V N 0.709 120.640 119.914 0.028 0.000 2.255 130 V HA -0.238 3.882 4.120 -0.001 0.000 0.243 130 V C 2.645 178.762 176.094 0.037 0.000 1.038 130 V CA 1.998 64.352 62.300 0.090 0.000 1.008 130 V CB -0.856 31.023 31.823 0.093 0.000 0.645 130 V HN 0.638 nan 8.190 nan 0.000 0.449 131 S N 0.949 116.644 115.700 -0.009 0.000 2.382 131 S HA -0.107 4.363 4.470 -0.001 0.000 0.228 131 S C 2.062 176.606 174.600 -0.094 0.000 1.027 131 S CA 1.466 59.630 58.200 -0.061 0.000 0.991 131 S CB -0.953 62.226 63.200 -0.034 0.000 0.823 131 S HN 0.552 nan 8.310 nan 0.000 0.469 132 G N 1.983 110.745 108.800 -0.064 0.000 2.414 132 G HA2 0.006 3.966 3.960 -0.001 0.000 0.215 132 G HA3 0.006 3.966 3.960 -0.001 0.000 0.215 132 G C 1.467 176.312 174.900 -0.092 0.000 1.188 132 G CA 0.815 45.877 45.100 -0.064 0.000 0.783 132 G HN 0.496 nan 8.290 nan 0.000 0.537 133 L N 0.200 121.352 121.223 -0.119 0.000 2.093 133 L HA -0.016 4.323 4.340 -0.001 0.000 0.208 133 L C 2.798 179.534 176.870 -0.224 0.000 1.085 133 L CA 1.348 56.091 54.840 -0.161 0.000 0.755 133 L CB -0.286 41.626 42.059 -0.245 0.000 0.904 133 L HN 0.235 nan 8.230 nan 0.000 0.435 134 K N 0.239 120.311 120.400 -0.546 0.000 2.026 134 K HA -0.267 4.053 4.320 -0.001 0.000 0.208 134 K C 2.201 178.501 176.600 -0.499 0.000 1.048 134 K CA 1.662 57.275 56.287 -1.123 0.000 0.929 134 K CB -0.064 31.861 32.500 -0.960 0.000 0.713 134 K HN 0.246 nan 8.250 nan 0.000 0.439 135 Q N -0.185 119.451 119.800 -0.273 0.000 2.124 135 Q HA -0.145 4.195 4.340 -0.001 0.000 0.202 135 Q C 1.848 177.785 176.000 -0.105 0.000 0.977 135 Q CA 1.446 57.155 55.803 -0.157 0.000 0.850 135 Q CB -0.132 28.544 28.738 -0.103 0.000 0.901 135 Q HN 0.444 nan 8.270 nan 0.000 0.429 136 A N 0.624 123.408 122.820 -0.060 0.000 1.930 136 A HA -0.088 4.232 4.320 -0.001 0.000 0.217 136 A C 2.257 179.809 177.584 -0.053 0.000 1.175 136 A CA 1.522 53.548 52.037 -0.019 0.000 0.627 136 A CB -0.880 18.175 19.000 0.092 0.000 0.815 136 A HN 0.542 nan 8.150 nan 0.000 0.443 137 A N -0.005 122.831 122.820 0.026 0.000 1.877 137 A HA -0.193 4.127 4.320 -0.001 0.000 0.216 137 A C 1.906 179.458 177.584 -0.053 0.000 1.186 137 A CA 1.692 53.740 52.037 0.018 0.000 0.620 137 A CB -0.577 18.514 19.000 0.152 0.000 0.822 137 A HN 0.634 nan 8.150 nan 0.000 0.443 138 E N -0.240 119.908 120.200 -0.087 0.000 2.110 138 E HA -0.200 4.149 4.350 -0.001 0.000 0.193 138 E C 1.936 178.502 176.600 -0.057 0.000 0.988 138 E CA 1.406 57.763 56.400 -0.071 0.000 0.804 138 E CB -0.176 29.469 29.700 -0.091 0.000 0.745 138 E HN 0.761 nan 8.360 nan 0.000 0.458 139 E N 0.250 120.412 120.200 -0.064 0.000 2.216 139 E HA -0.085 4.264 4.350 -0.001 0.000 0.192 139 E C 2.106 178.672 176.600 -0.057 0.000 0.988 139 E CA 0.651 57.019 56.400 -0.054 0.000 0.834 139 E CB 0.254 29.923 29.700 -0.051 0.000 0.772 139 E HN 0.076 nan 8.360 nan 0.000 0.479 140 V N 0.288 120.153 119.914 -0.081 0.000 2.446 140 V HA -0.036 4.084 4.120 -0.001 0.000 0.244 140 V C 1.176 177.234 176.094 -0.060 0.000 1.039 140 V CA 1.281 63.526 62.300 -0.091 0.000 1.045 140 V CB 0.538 32.256 31.823 -0.175 0.000 0.681 140 V HN 0.181 nan 8.190 nan 0.000 0.459 141 T N -1.048 113.476 114.554 -0.050 0.000 2.802 141 T HA 0.392 4.742 4.350 -0.001 0.000 0.311 141 T C 0.010 174.705 174.700 -0.009 0.000 1.405 141 T CA -0.272 61.815 62.100 -0.022 0.000 1.016 141 T CB 1.937 70.796 68.868 -0.015 0.000 1.352 141 T HN 0.272 nan 8.240 nan 0.000 0.498 142 K N 1.058 121.459 120.400 0.002 0.000 2.367 142 K HA 0.367 4.687 4.320 -0.001 0.000 0.194 142 K C 0.392 177.004 176.600 0.020 0.000 1.027 142 K CA 0.189 56.481 56.287 0.008 0.000 1.075 142 K CB 0.264 32.767 32.500 0.006 0.000 0.845 142 K HN 0.360 nan 8.250 nan 0.000 0.529 143 E N 2.632 122.846 120.200 0.023 0.000 2.392 143 E HA 0.109 4.459 4.350 -0.001 0.000 0.264 143 E C -2.168 174.460 176.600 0.046 0.000 1.024 143 E CA -2.063 54.356 56.400 0.033 0.000 0.903 143 E CB -0.113 29.608 29.700 0.035 0.000 0.963 143 E HN 0.122 nan 8.360 nan 0.000 0.432 144 P HA 0.026 nan 4.420 nan 0.000 0.265 144 P C -0.311 177.037 177.300 0.080 0.000 1.193 144 P CA 0.513 63.653 63.100 0.066 0.000 0.765 144 P CB 0.579 32.310 31.700 0.051 0.000 0.823 145 R N 1.740 122.319 120.500 0.131 0.000 2.673 145 R HA 0.779 5.119 4.340 -0.001 0.000 0.281 145 R C -0.115 176.262 176.300 0.127 0.000 0.991 145 R CA -0.703 55.496 56.100 0.166 0.000 0.896 145 R CB 2.601 33.078 30.300 0.295 0.000 1.201 145 R HN 0.660 nan 8.270 nan 0.000 0.457 146 G N 0.834 109.561 108.800 -0.121 0.000 2.642 146 G HA2 0.651 4.610 3.960 -0.001 0.000 0.293 146 G HA3 0.651 4.610 3.960 -0.001 0.000 0.293 146 G C -1.908 172.554 174.900 -0.730 0.000 1.341 146 G CA -0.401 44.422 45.100 -0.461 0.000 0.916 146 G HN 0.329 nan 8.290 nan 0.000 0.474 147 L N -0.213 120.437 121.223 -0.955 0.000 2.401 147 L HA 0.774 5.114 4.340 -0.001 0.000 0.266 147 L C -1.188 175.354 176.870 -0.547 0.000 0.991 147 L CA -0.739 53.644 54.840 -0.762 0.000 0.818 147 L CB 2.001 43.503 42.059 -0.927 0.000 1.321 147 L HN 0.456 nan 8.230 nan 0.000 0.413 148 L N 4.688 125.652 121.223 -0.431 0.000 2.346 148 L HA 0.570 4.910 4.340 -0.001 0.000 0.276 148 L C -0.596 176.124 176.870 -0.251 0.000 1.006 148 L CA -0.801 53.812 54.840 -0.378 0.000 0.817 148 L CB 1.904 43.754 42.059 -0.348 0.000 1.272 148 L HN 0.518 nan 8.230 nan 0.000 0.421 149 M N 3.663 123.119 119.600 -0.240 0.000 2.264 149 M HA 0.338 4.817 4.480 -0.001 0.000 0.352 149 M C -0.298 176.046 176.300 0.072 0.000 1.173 149 M CA -0.528 54.737 55.300 -0.059 0.000 1.075 149 M CB 1.319 33.919 32.600 0.000 0.000 1.621 149 M HN 0.423 nan 8.290 nan 0.000 0.457 150 L N 2.897 124.147 121.223 0.046 0.000 2.395 150 L HA 0.200 4.540 4.340 -0.001 0.000 0.268 150 L C 1.369 178.341 176.870 0.170 0.000 1.223 150 L CA -0.284 54.596 54.840 0.068 0.000 1.093 150 L CB -0.111 41.910 42.059 -0.064 0.000 1.349 150 L HN 0.926 nan 8.230 nan 0.000 0.427 151 A N 2.587 125.492 122.820 0.142 0.000 2.016 151 A HA 0.037 4.356 4.320 -0.001 0.000 0.217 151 A C 0.748 178.385 177.584 0.089 0.000 1.162 151 A CA 0.838 52.911 52.037 0.060 0.000 0.662 151 A CB 0.089 18.947 19.000 -0.236 0.000 0.812 151 A HN 0.617 nan 8.150 nan 0.000 0.450 152 E N -0.172 120.065 120.200 0.063 0.000 2.281 152 E HA 0.505 4.855 4.350 -0.001 0.000 0.266 152 E C -1.460 175.166 176.600 0.043 0.000 0.893 152 E CA -0.382 56.043 56.400 0.042 0.000 0.798 152 E CB 1.677 31.379 29.700 0.003 0.000 1.245 152 E HN 0.292 nan 8.360 nan 0.000 0.410 153 L N 0.965 122.205 121.223 0.030 0.000 2.416 153 L HA 0.392 4.732 4.340 -0.001 0.000 0.262 153 L C 0.901 177.775 176.870 0.007 0.000 1.093 153 L CA -0.310 54.545 54.840 0.025 0.000 0.801 153 L CB 1.288 43.359 42.059 0.019 0.000 1.191 153 L HN 0.511 nan 8.230 nan 0.000 0.459 154 S N -1.049 114.656 115.700 0.009 0.000 2.578 154 S HA 0.076 4.546 4.470 -0.001 0.000 0.228 154 S C 0.320 174.918 174.600 -0.005 0.000 1.022 154 S CA -0.607 57.595 58.200 0.002 0.000 0.967 154 S CB 0.131 63.336 63.200 0.008 0.000 0.914 154 S HN 0.774 nan 8.310 nan 0.000 0.515 155 C N 2.479 121.775 119.300 -0.006 0.000 2.689 155 C HA 0.508 4.968 4.460 -0.001 0.000 0.409 155 C C 0.616 175.593 174.990 -0.021 0.000 1.293 155 C CA -1.431 57.580 59.018 -0.012 0.000 2.136 155 C CB -0.577 27.156 27.740 -0.011 0.000 2.719 155 C HN 0.399 nan 8.230 nan 0.000 0.644 156 K N 1.322 121.710 120.400 -0.021 0.000 2.451 156 K HA 0.364 4.684 4.320 -0.001 0.000 0.280 156 K C 1.344 177.926 176.600 -0.030 0.000 1.020 156 K CA 1.167 57.440 56.287 -0.023 0.000 1.008 156 K CB -0.165 32.323 32.500 -0.020 0.000 0.917 156 K HN 1.599 nan 8.250 nan 0.000 0.478 157 G N 2.707 111.487 108.800 -0.033 0.000 2.153 157 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.252 157 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.252 157 G C 0.038 174.904 174.900 -0.056 0.000 0.994 157 G CA 0.572 45.648 45.100 -0.040 0.000 0.698 157 G HN 0.831 nan 8.290 nan 0.000 0.521 158 S N -0.909 114.754 115.700 -0.061 0.000 2.576 158 S HA 0.510 4.980 4.470 -0.001 0.000 0.272 158 S C 1.135 175.663 174.600 -0.120 0.000 1.352 158 S CA -0.006 58.139 58.200 -0.091 0.000 1.021 158 S CB 1.238 64.391 63.200 -0.078 0.000 0.887 158 S HN 0.593 nan 8.310 nan 0.000 0.542 159 L N 0.686 121.795 121.223 -0.189 0.000 2.818 159 L HA 0.312 4.651 4.340 -0.001 0.000 0.243 159 L C 1.201 177.871 176.870 -0.333 0.000 1.185 159 L CA -0.252 54.459 54.840 -0.215 0.000 0.988 159 L CB -0.476 41.458 42.059 -0.209 0.000 1.292 159 L HN 0.867 nan 8.230 nan 0.000 0.519 160 A N 1.230 123.854 122.820 -0.326 0.000 3.026 160 A HA 0.316 4.636 4.320 -0.001 0.000 0.272 160 A C 1.075 178.634 177.584 -0.043 0.000 1.782 160 A CA -0.137 51.728 52.037 -0.288 0.000 1.451 160 A CB -0.911 18.011 19.000 -0.130 0.000 1.081 160 A HN 0.413 nan 8.150 nan 0.000 0.611 161 T N -1.868 112.686 114.554 -0.000 0.000 2.793 161 T HA 0.435 4.785 4.350 -0.001 0.000 0.299 161 T C 1.603 176.342 174.700 0.066 0.000 1.038 161 T CA 0.125 62.243 62.100 0.030 0.000 0.948 161 T CB 0.655 69.537 68.868 0.024 0.000 1.231 161 T HN 0.490 nan 8.240 nan 0.000 0.538 162 G N -0.300 108.520 108.800 0.033 0.000 2.422 162 G HA2 -0.125 3.835 3.960 -0.001 0.000 0.218 162 G HA3 -0.125 3.835 3.960 -0.001 0.000 0.218 162 G C 1.473 176.386 174.900 0.022 0.000 1.146 162 G CA 0.277 45.387 45.100 0.017 0.000 0.769 162 G HN 0.731 nan 8.290 nan 0.000 0.547 163 E N -0.326 119.899 120.200 0.041 0.000 2.152 163 E HA -0.068 4.282 4.350 -0.001 0.000 0.192 163 E C 1.970 178.599 176.600 0.048 0.000 0.983 163 E CA 0.428 56.849 56.400 0.034 0.000 0.818 163 E CB -0.283 29.440 29.700 0.038 0.000 0.758 163 E HN 0.597 nan 8.360 nan 0.000 0.467 164 Y N 1.982 122.262 120.300 -0.032 0.000 2.163 164 Y HA -0.195 4.355 4.550 -0.001 0.000 0.288 164 Y C 2.382 178.251 175.900 -0.051 0.000 1.136 164 Y CA 2.029 60.111 58.100 -0.031 0.000 1.147 164 Y CB -0.326 38.120 38.460 -0.023 0.000 0.987 164 Y HN -0.065 nan 8.280 nan 0.000 0.509 165 T N 0.999 115.600 114.554 0.077 0.000 2.746 165 T HA -0.188 4.162 4.350 -0.001 0.000 0.267 165 T C 1.940 176.534 174.700 -0.177 0.000 1.039 165 T CA 1.505 63.563 62.100 -0.070 0.000 1.142 165 T CB -0.218 68.613 68.868 -0.061 0.000 0.866 165 T HN 0.135 nan 8.240 nan 0.000 0.444 166 K N 1.058 121.390 120.400 -0.114 0.000 2.002 166 K HA -0.060 4.259 4.320 -0.001 0.000 0.209 166 K C 2.593 179.116 176.600 -0.130 0.000 1.048 166 K CA 1.748 57.971 56.287 -0.107 0.000 0.930 166 K CB -1.003 31.464 32.500 -0.054 0.000 0.714 166 K HN 0.410 nan 8.250 nan 0.000 0.438 167 G N -0.021 108.691 108.800 -0.147 0.000 2.422 167 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.218 167 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.218 167 G C 1.522 176.292 174.900 -0.216 0.000 1.146 167 G CA 1.443 46.443 45.100 -0.167 0.000 0.769 167 G HN 0.362 nan 8.290 nan 0.000 0.547 168 T N 0.648 115.017 114.554 -0.309 0.000 2.777 168 T HA -0.075 4.274 4.350 -0.001 0.000 0.266 168 T C 2.550 177.163 174.700 -0.144 0.000 1.040 168 T CA 1.067 63.010 62.100 -0.262 0.000 1.141 168 T CB -0.185 68.508 68.868 -0.291 0.000 0.868 168 T HN 0.064 nan 8.240 nan 0.000 0.444 169 V N 2.125 121.907 119.914 -0.219 0.000 2.407 169 V HA -0.169 3.950 4.120 -0.001 0.000 0.248 169 V C 2.322 178.348 176.094 -0.113 0.000 1.055 169 V CA 1.665 63.824 62.300 -0.235 0.000 1.049 169 V CB -0.516 31.120 31.823 -0.311 0.000 0.662 169 V HN 0.440 nan 8.190 nan 0.000 0.455 170 D N -0.077 120.274 120.400 -0.082 0.000 2.144 170 D HA -0.099 4.540 4.640 -0.001 0.000 0.199 170 D C 2.068 178.352 176.300 -0.027 0.000 0.984 170 D CA 1.257 55.238 54.000 -0.032 0.000 0.834 170 D CB -0.100 40.684 40.800 -0.027 0.000 0.955 170 D HN 0.407 nan 8.370 nan 0.000 0.465 171 I N 1.196 121.735 120.570 -0.052 0.000 2.252 171 I HA -0.228 3.942 4.170 -0.001 0.000 0.245 171 I C 2.505 178.605 176.117 -0.028 0.000 1.102 171 I CA 0.847 62.125 61.300 -0.036 0.000 1.385 171 I CB -0.188 37.779 38.000 -0.057 0.000 1.064 171 I HN -0.090 nan 8.210 nan 0.000 0.414 172 A N 0.870 123.650 122.820 -0.067 0.000 1.940 172 A HA -0.233 4.087 4.320 -0.001 0.000 0.219 172 A C 2.237 179.829 177.584 0.014 0.000 1.176 172 A CA 1.609 53.574 52.037 -0.121 0.000 0.631 172 A CB -0.487 18.275 19.000 -0.396 0.000 0.814 172 A HN 0.341 nan 8.150 nan 0.000 0.446 173 K N 0.618 121.017 120.400 -0.002 0.000 2.442 173 K HA -0.090 4.229 4.320 -0.001 0.000 0.198 173 K C 1.994 178.682 176.600 0.146 0.000 1.044 173 K CA 1.185 57.440 56.287 -0.053 0.000 0.948 173 K CB -0.170 32.278 32.500 -0.087 0.000 0.762 173 K HN 0.695 nan 8.250 nan 0.000 0.472 174 S N 0.280 116.043 115.700 0.105 0.000 2.515 174 S HA -0.094 4.376 4.470 -0.001 0.000 0.231 174 S C 0.408 175.090 174.600 0.137 0.000 0.987 174 S CA 0.557 58.825 58.200 0.112 0.000 0.936 174 S CB 0.188 63.429 63.200 0.068 0.000 0.766 174 S HN 0.118 nan 8.310 nan 0.000 0.528 175 D N 0.933 121.437 120.400 0.173 0.000 2.474 175 D HA 0.122 4.762 4.640 -0.001 0.000 0.234 175 D C 0.352 176.794 176.300 0.237 0.000 1.323 175 D CA -0.249 53.864 54.000 0.188 0.000 0.915 175 D CB 0.966 41.873 40.800 0.177 0.000 1.487 175 D HN 0.410 nan 8.370 nan 0.000 0.524 176 K N 0.822 121.388 120.400 0.276 0.000 2.486 176 K HA 0.007 4.326 4.320 -0.001 0.000 0.194 176 K C 0.351 177.071 176.600 0.200 0.000 1.033 176 K CA 0.478 56.938 56.287 0.290 0.000 1.004 176 K CB 0.597 33.258 32.500 0.269 0.000 0.798 176 K HN -0.021 nan 8.250 nan 0.000 0.495 177 D N 0.475 120.985 120.400 0.182 0.000 2.162 177 D HA -0.062 4.578 4.640 -0.001 0.000 0.203 177 D C 1.226 177.676 176.300 0.251 0.000 0.967 177 D CA 0.824 54.931 54.000 0.179 0.000 0.840 177 D CB -0.019 40.866 40.800 0.141 0.000 0.972 177 D HN 0.237 nan 8.370 nan 0.000 0.482 178 F N 0.777 120.764 119.950 0.061 0.000 2.500 178 F HA 0.162 4.689 4.527 -0.001 0.000 0.285 178 F C 0.565 176.364 175.800 -0.003 0.000 1.088 178 F CA 0.089 58.101 58.000 0.020 0.000 1.432 178 F CB 0.395 39.391 39.000 -0.006 0.000 1.131 178 F HN -0.374 nan 8.300 nan 0.000 0.582 179 V N 4.632 124.532 119.914 -0.024 0.000 2.372 179 V HA 0.067 4.187 4.120 -0.001 0.000 0.261 179 V C 1.289 177.349 176.094 -0.058 0.000 1.055 179 V CA 0.010 62.198 62.300 -0.187 0.000 0.930 179 V CB 0.369 32.115 31.823 -0.129 0.000 1.031 179 V HN 0.350 nan 8.190 nan 0.000 0.479 180 I N 1.978 122.445 120.570 -0.171 0.000 3.793 180 I HA 0.645 4.815 4.170 -0.001 0.000 0.315 180 I C 0.788 176.890 176.117 -0.025 0.000 1.275 180 I CA 0.539 61.827 61.300 -0.020 0.000 1.214 180 I CB 0.128 38.019 38.000 -0.181 0.000 1.018 180 I HN 0.647 nan 8.210 nan 0.000 0.439 181 G N 0.944 109.538 108.800 -0.344 0.000 2.368 181 G HA2 0.301 4.260 3.960 -0.001 0.000 0.269 181 G HA3 0.301 4.260 3.960 -0.001 0.000 0.269 181 G C -1.623 172.678 174.900 -1.000 0.000 1.291 181 G CA -0.789 43.969 45.100 -0.569 0.000 0.903 181 G HN 0.115 nan 8.290 nan 0.000 0.483 182 F N -0.711 119.138 119.950 -0.167 0.000 2.620 182 F HA 0.725 5.252 4.527 -0.001 0.000 0.320 182 F C -0.034 175.714 175.800 -0.086 0.000 1.069 182 F CA -1.134 56.766 58.000 -0.166 0.000 0.953 182 F CB 1.986 40.872 39.000 -0.190 0.000 1.322 182 F HN 0.194 nan 8.300 nan 0.000 0.479 183 I N 2.451 123.115 120.570 0.156 0.000 2.306 183 I HA 0.634 4.803 4.170 -0.001 0.000 0.288 183 I C -0.105 176.081 176.117 0.115 0.000 1.036 183 I CA -0.041 61.328 61.300 0.115 0.000 1.221 183 I CB 0.042 38.103 38.000 0.102 0.000 1.385 183 I HN 0.727 nan 8.210 nan 0.000 0.472 184 A N 6.394 129.273 122.820 0.099 0.000 2.588 184 A HA 0.610 4.930 4.320 -0.001 0.000 0.290 184 A C 0.075 177.688 177.584 0.048 0.000 1.136 184 A CA -0.349 51.718 52.037 0.050 0.000 0.681 184 A CB 1.740 20.739 19.000 -0.002 0.000 1.282 184 A HN 0.453 nan 8.150 nan 0.000 0.421 185 Q N -0.261 119.554 119.800 0.025 0.000 2.319 185 Q HA 0.135 4.475 4.340 -0.001 0.000 0.209 185 Q C 0.270 176.290 176.000 0.034 0.000 0.884 185 Q CA 0.636 56.458 55.803 0.032 0.000 0.938 185 Q CB 0.432 29.183 28.738 0.021 0.000 1.098 185 Q HN 0.727 nan 8.270 nan 0.000 0.517 186 R N -1.308 119.207 120.500 0.025 0.000 2.766 186 R HA 0.413 4.753 4.340 -0.001 0.000 0.270 186 R C -1.356 174.969 176.300 0.041 0.000 1.035 186 R CA -0.827 55.292 56.100 0.033 0.000 0.911 186 R CB 0.336 30.645 30.300 0.015 0.000 1.243 186 R HN -0.231 nan 8.270 nan 0.000 0.460 187 D N 0.373 120.811 120.400 0.063 0.000 2.455 187 D HA 0.044 4.684 4.640 -0.001 0.000 0.241 187 D C 0.467 176.807 176.300 0.066 0.000 1.138 187 D CA 0.096 54.156 54.000 0.098 0.000 0.877 187 D CB 0.741 41.603 40.800 0.103 0.000 1.187 187 D HN 0.441 nan 8.370 nan 0.000 0.451 188 M N 2.799 122.465 119.600 0.110 0.000 2.419 188 M HA 0.233 4.713 4.480 -0.001 0.000 0.252 188 M C 1.173 177.615 176.300 0.237 0.000 1.143 188 M CA 0.191 55.506 55.300 0.024 0.000 0.985 188 M CB -0.584 31.841 32.600 -0.291 0.000 1.489 188 M HN 0.685 nan 8.290 nan 0.000 0.484 189 G N 1.160 110.116 108.800 0.260 0.000 2.547 189 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.271 189 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.271 189 G C 0.705 175.820 174.900 0.357 0.000 1.209 189 G CA 0.387 45.640 45.100 0.255 0.000 0.959 189 G HN 0.871 nan 8.290 nan 0.000 0.563 190 G N -2.067 106.889 108.800 0.261 0.000 2.268 190 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.240 190 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.240 190 G C 1.228 176.111 174.900 -0.029 0.000 1.010 190 G CA 1.247 46.389 45.100 0.070 0.000 0.618 190 G HN 1.199 nan 8.290 nan 0.000 0.516 191 R N 0.399 120.897 120.500 -0.003 0.000 2.127 191 R HA -0.025 4.314 4.340 -0.001 0.000 0.238 191 R C 1.681 177.954 176.300 -0.045 0.000 1.134 191 R CA 1.549 57.625 56.100 -0.040 0.000 0.975 191 R CB -0.257 30.042 30.300 -0.003 0.000 0.865 191 R HN 0.358 nan 8.270 nan 0.000 0.447 192 D N 0.317 120.715 120.400 -0.004 0.000 2.269 192 D HA -0.080 4.560 4.640 -0.001 0.000 0.208 192 D C 0.779 177.066 176.300 -0.022 0.000 0.963 192 D CA 1.015 55.011 54.000 -0.008 0.000 0.864 192 D CB 0.159 40.971 40.800 0.019 0.000 0.936 192 D HN 0.241 nan 8.370 nan 0.000 0.505 193 E N -0.832 119.363 120.200 -0.008 0.000 2.476 193 E HA 0.340 4.689 4.350 -0.001 0.000 0.196 193 E C 1.075 177.497 176.600 -0.298 0.000 1.029 193 E CA 0.154 56.533 56.400 -0.034 0.000 0.896 193 E CB 0.654 30.470 29.700 0.193 0.000 1.012 193 E HN 0.127 nan 8.360 nan 0.000 0.475 194 G N 0.417 109.038 108.800 -0.300 0.000 2.137 194 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.237 194 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.237 194 G C -0.585 173.930 174.900 -0.641 0.000 1.002 194 G CA -0.252 44.591 45.100 -0.429 0.000 0.702 194 G HN 0.220 nan 8.290 nan 0.000 0.515 195 Y N -0.000 120.047 120.300 -0.422 0.000 2.387 195 Y HA 0.603 5.152 4.550 -0.001 0.000 0.336 195 Y C 0.088 175.602 175.900 -0.642 0.000 1.067 195 Y CA -1.370 56.289 58.100 -0.735 0.000 1.114 195 Y CB 1.999 39.594 38.460 -1.441 0.000 1.208 195 Y HN 0.084 nan 8.280 nan 0.000 0.458 196 D N 2.854 123.038 120.400 -0.359 0.000 2.404 196 D HA 0.157 4.797 4.640 -0.001 0.000 0.267 196 D C -1.548 174.886 176.300 0.223 0.000 1.194 196 D CA -0.386 53.585 54.000 -0.048 0.000 0.910 196 D CB 0.244 41.056 40.800 0.021 0.000 1.090 196 D HN 0.303 nan 8.370 nan 0.000 0.511 197 W N 3.635 125.117 121.300 0.303 0.000 2.351 197 W HA 0.381 5.041 4.660 -0.001 0.000 0.311 197 W C 0.248 176.903 176.519 0.226 0.000 1.168 197 W CA -0.913 56.570 57.345 0.231 0.000 1.200 197 W CB 0.664 30.254 29.460 0.218 0.000 1.221 197 W HN 0.216 nan 8.180 nan 0.000 0.519 198 L N 5.117 126.545 121.223 0.342 0.000 2.360 198 L HA 0.155 4.495 4.340 -0.001 0.000 0.276 198 L C 0.229 177.204 176.870 0.176 0.000 1.121 198 L CA -0.155 54.786 54.840 0.169 0.000 0.845 198 L CB 0.305 42.294 42.059 -0.117 0.000 1.143 198 L HN 0.096 nan 8.230 nan 0.000 0.452 199 I N 5.296 125.989 120.570 0.205 0.000 2.330 199 I HA 0.312 4.481 4.170 -0.001 0.000 0.286 199 I C -0.019 176.173 176.117 0.124 0.000 1.025 199 I CA -0.174 61.244 61.300 0.197 0.000 1.197 199 I CB 1.097 39.227 38.000 0.218 0.000 1.358 199 I HN 0.589 nan 8.210 nan 0.000 0.467 200 M N 5.675 125.329 119.600 0.089 0.000 2.180 200 M HA 0.390 4.869 4.480 -0.001 0.000 0.350 200 M C -0.279 176.077 176.300 0.093 0.000 1.125 200 M CA -0.243 55.100 55.300 0.073 0.000 1.031 200 M CB 1.678 34.307 32.600 0.048 0.000 1.623 200 M HN 0.370 nan 8.290 nan 0.000 0.451 201 T N 4.762 119.370 114.554 0.090 0.000 2.812 201 T HA 0.563 4.912 4.350 -0.001 0.000 0.282 201 T C -2.487 172.255 174.700 0.070 0.000 0.990 201 T CA -1.150 60.999 62.100 0.081 0.000 0.960 201 T CB 1.741 70.658 68.868 0.082 0.000 0.948 201 T HN 0.428 nan 8.240 nan 0.000 0.438 202 P HA 0.468 nan 4.420 nan 0.000 0.287 202 P C 0.483 177.803 177.300 0.035 0.000 1.296 202 P CA -0.273 62.852 63.100 0.041 0.000 0.811 202 P CB 0.761 32.483 31.700 0.037 0.000 1.211 203 G N -1.453 107.359 108.800 0.020 0.000 2.246 203 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.273 203 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.273 203 G C -0.313 174.609 174.900 0.036 0.000 1.055 203 G CA -0.074 45.037 45.100 0.019 0.000 0.851 203 G HN 0.462 nan 8.290 nan 0.000 0.500 204 V N -0.222 119.719 119.914 0.044 0.000 2.435 204 V HA 0.953 5.073 4.120 -0.001 0.000 0.290 204 V C 0.790 176.962 176.094 0.131 0.000 1.030 204 V CA 0.347 62.701 62.300 0.089 0.000 0.881 204 V CB 1.522 33.411 31.823 0.111 0.000 0.983 204 V HN 1.274 nan 8.190 nan 0.000 0.445 219 T N -1.842 112.742 114.554 0.050 0.000 2.828 219 T HA 0.218 4.567 4.350 -0.001 0.000 0.290 219 T C 1.369 176.112 174.700 0.071 0.000 1.019 219 T CA -0.792 61.341 62.100 0.055 0.000 1.031 219 T CB 1.069 69.957 68.868 0.032 0.000 1.001 219 T HN 0.227 nan 8.240 nan 0.000 0.531 220 V N 1.408 121.369 119.914 0.078 0.000 2.255 220 V HA -0.167 3.953 4.120 -0.001 0.000 0.247 220 V C 2.596 178.738 176.094 0.080 0.000 1.051 220 V CA 2.163 64.522 62.300 0.099 0.000 1.018 220 V CB -0.798 31.082 31.823 0.094 0.000 0.641 220 V HN 0.902 nan 8.190 nan 0.000 0.445 221 D N -0.112 120.321 120.400 0.054 0.000 2.133 221 D HA -0.220 4.420 4.640 -0.001 0.000 0.195 221 D C 1.913 178.241 176.300 0.046 0.000 0.997 221 D CA 1.893 55.920 54.000 0.045 0.000 0.840 221 D CB -0.344 40.472 40.800 0.027 0.000 0.947 221 D HN 0.567 nan 8.370 nan 0.000 0.452 222 D N 0.639 121.066 120.400 0.044 0.000 2.084 222 D HA -0.158 4.482 4.640 -0.001 0.000 0.194 222 D C 2.211 178.543 176.300 0.052 0.000 0.990 222 D CA 2.186 56.211 54.000 0.042 0.000 0.826 222 D CB -0.102 40.721 40.800 0.037 0.000 0.971 222 D HN 0.174 nan 8.370 nan 0.000 0.453 223 V N -1.092 118.861 119.914 0.065 0.000 2.427 223 V HA -0.127 3.993 4.120 -0.001 0.000 0.248 223 V C 2.506 178.653 176.094 0.088 0.000 1.051 223 V CA 1.592 63.937 62.300 0.075 0.000 1.048 223 V CB -1.015 30.858 31.823 0.083 0.000 0.666 223 V HN 0.150 nan 8.190 nan 0.000 0.456 224 V N 1.003 120.975 119.914 0.096 0.000 2.427 224 V HA -0.177 3.942 4.120 -0.001 0.000 0.248 224 V C 2.830 178.978 176.094 0.089 0.000 1.051 224 V CA 2.330 64.697 62.300 0.113 0.000 1.048 224 V CB -0.746 31.153 31.823 0.125 0.000 0.666 224 V HN 0.634 nan 8.190 nan 0.000 0.456 225 S N 0.380 116.119 115.700 0.064 0.000 2.423 225 S HA -0.138 4.332 4.470 -0.001 0.000 0.231 225 S C 1.984 176.612 174.600 0.046 0.000 1.014 225 S CA 1.646 59.872 58.200 0.044 0.000 0.965 225 S CB -0.306 62.912 63.200 0.030 0.000 0.785 225 S HN 0.858 nan 8.310 nan 0.000 0.495 226 T N -1.884 112.703 114.554 0.055 0.000 3.129 226 T HA 0.458 4.808 4.350 -0.001 0.000 0.251 226 T C 1.336 176.078 174.700 0.070 0.000 1.117 226 T CA 0.728 62.860 62.100 0.054 0.000 1.034 226 T CB 0.442 69.338 68.868 0.048 0.000 0.968 226 T HN 0.481 nan 8.240 nan 0.000 0.526 227 G N 0.562 109.415 108.800 0.088 0.000 2.227 227 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.168 227 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.168 227 G C 0.117 175.103 174.900 0.144 0.000 1.006 227 G CA -0.227 44.941 45.100 0.114 0.000 0.684 227 G HN 0.555 nan 8.290 nan 0.000 0.489 228 S N 1.294 117.075 115.700 0.135 0.000 2.533 228 S HA 0.340 4.809 4.470 -0.001 0.000 0.282 228 S C 0.788 175.501 174.600 0.188 0.000 1.304 228 S CA 0.103 58.392 58.200 0.148 0.000 1.063 228 S CB 1.170 64.445 63.200 0.125 0.000 0.881 228 S HN 0.299 nan 8.310 nan 0.000 0.493 229 D N 1.470 121.994 120.400 0.206 0.000 2.277 229 D HA 0.223 4.862 4.640 -0.001 0.000 0.209 229 D C 0.282 176.684 176.300 0.169 0.000 0.970 229 D CA 0.850 55.015 54.000 0.275 0.000 0.874 229 D CB 0.409 41.397 40.800 0.313 0.000 0.982 229 D HN 0.391 nan 8.370 nan 0.000 0.504 230 I N 1.545 122.175 120.570 0.100 0.000 2.619 230 I HA 0.259 4.429 4.170 -0.001 0.000 0.292 230 I C -0.553 175.614 176.117 0.084 0.000 1.100 230 I CA -1.030 60.303 61.300 0.054 0.000 1.043 230 I CB 2.865 40.856 38.000 -0.016 0.000 1.239 230 I HN -0.205 nan 8.210 nan 0.000 0.420 231 I N 4.370 124.996 120.570 0.094 0.000 2.331 231 I HA 0.537 4.707 4.170 -0.001 0.000 0.292 231 I C -0.717 175.440 176.117 0.066 0.000 0.998 231 I CA -0.394 60.965 61.300 0.098 0.000 1.267 231 I CB 1.117 39.201 38.000 0.139 0.000 1.386 231 I HN 0.375 nan 8.210 nan 0.000 0.476 232 I N 7.015 127.617 120.570 0.054 0.000 2.312 232 I HA 0.366 4.536 4.170 -0.001 0.000 0.290 232 I C -0.471 175.637 176.117 -0.015 0.000 1.008 232 I CA -0.701 60.617 61.300 0.030 0.000 1.226 232 I CB 1.527 39.559 38.000 0.052 0.000 1.371 232 I HN 0.410 nan 8.210 nan 0.000 0.468 233 V N 5.818 125.687 119.914 -0.074 0.000 2.540 233 V HA 0.623 4.742 4.120 -0.001 0.000 0.302 233 V C 0.594 176.616 176.094 -0.120 0.000 1.035 233 V CA -0.337 61.856 62.300 -0.179 0.000 0.873 233 V CB 1.359 32.903 31.823 -0.464 0.000 0.992 233 V HN 0.915 nan 8.190 nan 0.000 0.428 234 G N 2.988 111.727 108.800 -0.101 0.000 2.930 234 G HA2 0.158 4.118 3.960 -0.001 0.000 0.209 234 G HA3 0.158 4.118 3.960 -0.001 0.000 0.209 234 G C 0.987 175.805 174.900 -0.136 0.000 2.018 234 G CA -0.268 44.836 45.100 0.007 0.000 0.751 234 G HN 0.478 nan 8.290 nan 0.000 0.770 235 R N 0.863 121.149 120.500 -0.356 0.000 2.154 235 R HA -0.109 4.231 4.340 -0.001 0.000 0.248 235 R C 2.477 178.429 176.300 -0.580 0.000 1.155 235 R CA 1.267 56.888 56.100 -0.799 0.000 0.979 235 R CB -1.143 28.874 30.300 -0.471 0.000 0.869 235 R HN 0.416 nan 8.270 nan 0.000 0.452 236 G N 0.798 109.398 108.800 -0.334 0.000 2.527 236 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.219 236 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.219 236 G C 1.435 176.208 174.900 -0.212 0.000 1.117 236 G CA 0.324 45.289 45.100 -0.225 0.000 0.759 236 G HN 0.240 nan 8.290 nan 0.000 0.556 237 L N -1.251 119.823 121.223 -0.249 0.000 2.425 237 L HA 0.291 4.631 4.340 -0.001 0.000 0.215 237 L C 1.958 178.853 176.870 0.041 0.000 1.065 237 L CA 0.434 55.229 54.840 -0.075 0.000 0.842 237 L CB 0.104 42.157 42.059 -0.010 0.000 1.033 237 L HN 0.392 nan 8.230 nan 0.000 0.474 238 F N -1.996 117.912 119.950 -0.069 0.000 2.817 238 F HA 0.639 5.166 4.527 -0.001 0.000 0.333 238 F C 0.767 176.542 175.800 -0.041 0.000 1.085 238 F CA -0.803 57.166 58.000 -0.052 0.000 1.170 238 F CB -0.535 38.426 39.000 -0.064 0.000 1.066 238 F HN -0.178 nan 8.300 nan 0.000 0.564 239 A N 1.295 123.766 122.820 -0.582 0.000 2.240 239 A HA 0.535 4.854 4.320 -0.001 0.000 0.292 239 A C 0.858 178.351 177.584 -0.152 0.000 1.121 239 A CA -0.305 51.529 52.037 -0.338 0.000 0.851 239 A CB 0.085 18.816 19.000 -0.448 0.000 1.167 239 A HN 0.360 nan 8.150 nan 0.000 0.503 240 K N -1.079 119.262 120.400 -0.099 0.000 3.035 240 K HA -0.215 4.104 4.320 -0.001 0.000 0.262 240 K C 0.831 177.413 176.600 -0.030 0.000 1.024 240 K CA 0.759 57.012 56.287 -0.057 0.000 0.748 240 K CB -2.241 30.221 32.500 -0.063 0.000 1.247 240 K HN 2.234 nan 8.250 nan 0.000 0.482 241 G N 0.144 108.936 108.800 -0.013 0.000 2.168 241 G HA2 -0.381 3.579 3.960 -0.001 0.000 0.257 241 G HA3 -0.381 3.579 3.960 -0.001 0.000 0.257 241 G C 0.157 175.062 174.900 0.009 0.000 0.997 241 G CA 0.758 45.860 45.100 0.004 0.000 0.708 241 G HN 0.453 nan 8.290 nan 0.000 0.520 242 R N -0.014 120.488 120.500 0.004 0.000 2.679 242 R HA 0.348 4.688 4.340 -0.001 0.000 0.269 242 R C -0.328 175.995 176.300 0.038 0.000 1.076 242 R CA -0.227 55.882 56.100 0.016 0.000 1.160 242 R CB 0.424 30.726 30.300 0.004 0.000 1.054 242 R HN 0.160 nan 8.270 nan 0.000 0.507 243 D N 0.893 121.316 120.400 0.039 0.000 2.428 243 D HA 0.165 4.804 4.640 -0.001 0.000 0.221 243 D C 0.674 177.004 176.300 0.049 0.000 1.123 243 D CA -0.167 53.857 54.000 0.039 0.000 0.869 243 D CB 1.365 42.183 40.800 0.029 0.000 1.032 243 D HN 0.553 nan 8.370 nan 0.000 0.506 244 A N 4.626 127.481 122.820 0.058 0.000 1.948 244 A HA -0.242 4.078 4.320 -0.001 0.000 0.220 244 A C 2.000 179.600 177.584 0.026 0.000 1.177 244 A CA 1.674 53.746 52.037 0.058 0.000 0.636 244 A CB -0.202 18.828 19.000 0.050 0.000 0.815 244 A HN 0.496 nan 8.150 nan 0.000 0.449 245 K N -0.333 120.073 120.400 0.010 0.000 2.025 245 K HA -0.041 4.278 4.320 -0.001 0.000 0.207 245 K C 1.732 178.344 176.600 0.019 0.000 1.049 245 K CA 1.785 58.071 56.287 -0.002 0.000 0.933 245 K CB -0.673 31.823 32.500 -0.006 0.000 0.714 245 K HN 0.174 nan 8.250 nan 0.000 0.438 246 V N 1.494 121.426 119.914 0.031 0.000 2.295 246 V HA -0.194 3.925 4.120 -0.001 0.000 0.246 246 V C 2.190 178.325 176.094 0.068 0.000 1.049 246 V CA 1.933 64.257 62.300 0.040 0.000 1.024 246 V CB -0.451 31.393 31.823 0.035 0.000 0.648 246 V HN 0.362 nan 8.190 nan 0.000 0.447 247 E N 0.551 120.807 120.200 0.094 0.000 2.110 247 E HA -0.138 4.212 4.350 -0.001 0.000 0.193 247 E C 2.345 179.076 176.600 0.219 0.000 0.988 247 E CA 1.364 57.873 56.400 0.181 0.000 0.804 247 E CB -0.819 28.985 29.700 0.173 0.000 0.745 247 E HN 0.607 nan 8.360 nan 0.000 0.458 248 G N 1.336 110.202 108.800 0.111 0.000 2.440 248 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.218 248 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.218 248 G C 1.639 176.600 174.900 0.100 0.000 1.154 248 G CA 1.145 46.294 45.100 0.081 0.000 0.767 248 G HN 0.278 nan 8.290 nan 0.000 0.552 249 E N 0.610 120.856 120.200 0.076 0.000 2.072 249 E HA -0.047 4.303 4.350 -0.001 0.000 0.190 249 E C 2.411 179.058 176.600 0.077 0.000 0.982 249 E CA 0.993 57.430 56.400 0.062 0.000 0.803 249 E CB -0.368 29.354 29.700 0.037 0.000 0.755 249 E HN 0.438 nan 8.360 nan 0.000 0.453 250 R N -1.176 119.371 120.500 0.077 0.000 2.080 250 R HA -0.188 4.151 4.340 -0.001 0.000 0.236 250 R C 2.150 178.443 176.300 -0.012 0.000 1.137 250 R CA 1.826 57.933 56.100 0.012 0.000 0.943 250 R CB -0.540 29.738 30.300 -0.036 0.000 0.846 250 R HN 0.274 nan 8.270 nan 0.000 0.431 251 Y N 0.229 120.555 120.300 0.043 0.000 2.242 251 Y HA -0.133 4.417 4.550 -0.001 0.000 0.291 251 Y C 2.665 178.615 175.900 0.084 0.000 1.137 251 Y CA 1.767 59.901 58.100 0.056 0.000 1.181 251 Y CB -0.229 38.257 38.460 0.043 0.000 0.989 251 Y HN 0.103 nan 8.280 nan 0.000 0.527 252 R N 1.082 121.712 120.500 0.217 0.000 2.073 252 R HA -0.225 4.114 4.340 -0.001 0.000 0.234 252 R C 2.318 178.746 176.300 0.212 0.000 1.134 252 R CA 1.993 58.202 56.100 0.181 0.000 0.952 252 R CB -0.287 30.075 30.300 0.102 0.000 0.850 252 R HN 0.280 nan 8.270 nan 0.000 0.433 253 K N -0.090 120.404 120.400 0.157 0.000 2.032 253 K HA -0.135 4.184 4.320 -0.001 0.000 0.209 253 K C 1.959 178.672 176.600 0.188 0.000 1.048 253 K CA 1.553 57.943 56.287 0.172 0.000 0.927 253 K CB -0.203 32.356 32.500 0.099 0.000 0.712 253 K HN 0.262 nan 8.250 nan 0.000 0.441 254 A N 0.650 123.539 122.820 0.116 0.000 1.902 254 A HA -0.072 4.248 4.320 -0.001 0.000 0.217 254 A C 2.368 180.040 177.584 0.147 0.000 1.181 254 A CA 1.917 54.004 52.037 0.083 0.000 0.623 254 A CB -1.163 17.825 19.000 -0.019 0.000 0.818 254 A HN 0.569 nan 8.150 nan 0.000 0.443 255 G N -1.967 106.958 108.800 0.209 0.000 2.403 255 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.216 255 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.216 255 G C 1.530 176.626 174.900 0.326 0.000 1.154 255 G CA 0.773 46.022 45.100 0.249 0.000 0.784 255 G HN 0.651 nan 8.290 nan 0.000 0.538 256 W N 1.437 122.849 121.300 0.188 0.000 2.381 256 W HA -0.019 4.641 4.660 -0.000 0.000 0.301 256 W C 2.184 178.849 176.519 0.243 0.000 1.205 256 W CA 1.343 58.843 57.345 0.259 0.000 1.285 256 W CB 0.122 29.702 29.460 0.200 0.000 1.133 256 W HN 0.368 nan 8.180 nan 0.000 0.521 257 E N 0.366 120.695 120.200 0.215 0.000 2.110 257 E HA -0.178 4.172 4.350 -0.001 0.000 0.193 257 E C 2.349 178.943 176.600 -0.010 0.000 0.988 257 E CA 1.269 57.710 56.400 0.069 0.000 0.804 257 E CB -0.433 29.328 29.700 0.102 0.000 0.745 257 E HN 0.201 nan 8.360 nan 0.000 0.458 258 A N 1.087 123.935 122.820 0.046 0.000 1.902 258 A HA -0.221 4.099 4.320 -0.001 0.000 0.217 258 A C 2.071 179.654 177.584 -0.003 0.000 1.181 258 A CA 1.435 53.490 52.037 0.031 0.000 0.623 258 A CB -0.741 18.305 19.000 0.077 0.000 0.818 258 A HN 0.423 nan 8.150 nan 0.000 0.443 259 Y N 0.716 120.928 120.300 -0.146 0.000 2.145 259 Y HA -0.163 4.387 4.550 -0.001 0.000 0.286 259 Y C 1.860 177.549 175.900 -0.352 0.000 1.145 259 Y CA 1.706 59.650 58.100 -0.260 0.000 1.148 259 Y CB -0.520 37.719 38.460 -0.367 0.000 0.981 259 Y HN 0.203 nan 8.280 nan 0.000 0.507 260 L N 0.726 121.544 121.223 -0.675 0.000 2.079 260 L HA -0.233 4.106 4.340 -0.001 0.000 0.210 260 L C 2.521 179.150 176.870 -0.402 0.000 1.081 260 L CA 2.036 56.478 54.840 -0.662 0.000 0.752 260 L CB -0.546 41.268 42.059 -0.408 0.000 0.896 260 L HN 0.334 nan 8.230 nan 0.000 0.433 261 R N 0.997 121.346 120.500 -0.253 0.000 2.276 261 R HA 0.025 4.365 4.340 -0.001 0.000 0.196 261 R C 0.766 176.976 176.300 -0.150 0.000 0.961 261 R CA -0.220 55.782 56.100 -0.164 0.000 1.024 261 R CB -0.352 29.892 30.300 -0.093 0.000 0.940 261 R HN 0.358 nan 8.270 nan 0.000 0.480 262 R N 0.653 121.047 120.500 -0.177 0.000 2.641 262 R HA 0.257 4.597 4.340 -0.001 0.000 0.269 262 R C -0.727 175.483 176.300 -0.149 0.000 1.074 262 R CA -0.692 55.334 56.100 -0.123 0.000 1.133 262 R CB 0.529 30.780 30.300 -0.082 0.000 1.029 262 R HN -0.057 nan 8.270 nan 0.000 0.488 263 C N 2.788 122.030 119.300 -0.097 0.000 2.576 263 C HA 0.381 4.841 4.460 -0.001 0.000 0.401 263 C C 1.173 176.107 174.990 -0.093 0.000 1.314 263 C CA -0.086 58.877 59.018 -0.093 0.000 1.855 263 C CB 0.143 27.847 27.740 -0.060 0.000 2.537 263 C HN 0.869 nan 8.230 nan 0.000 0.578 264 G N 1.980 110.714 108.800 -0.110 0.000 2.504 264 G HA2 0.461 4.420 3.960 -0.001 0.000 0.288 264 G HA3 0.461 4.420 3.960 -0.001 0.000 0.288 264 G C -0.588 174.273 174.900 -0.065 0.000 1.182 264 G CA -0.136 44.905 45.100 -0.097 0.000 0.894 264 G HN 0.716 nan 8.290 nan 0.000 0.521 265 Q N 0.033 119.801 119.800 -0.054 0.000 2.286 265 Q HA 0.271 4.611 4.340 -0.001 0.000 0.267 265 Q C 0.274 176.248 176.000 -0.044 0.000 1.028 265 Q CA 0.497 56.274 55.803 -0.042 0.000 0.901 265 Q CB 0.372 29.087 28.738 -0.038 0.000 1.183 265 Q HN 0.568 nan 8.270 nan 0.000 0.392 266 Q N 0.000 119.777 119.800 -0.039 0.000 2.315 266 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 266 Q CA 0.000 55.782 55.803 -0.036 0.000 1.022 266 Q CB 0.000 28.717 28.738 -0.034 0.000 1.108 266 Q HN 0.000 nan 8.270 nan 0.000 0.481