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 2o4g_1_A DATA FIRST_RESID 9 DATA SEQUENCE GHMQTLIFLD LEATGLPSSR PEVTELCLLA VHRRALENTS ISQGHPPPVP DATA SEQUENCE RPPRVVDKLS LCIAPGKACS PGASEITGLS KAELEVQGRQ RFDDNLAILL DATA SEQUENCE RAFLQRQPQP CCLVAHNGDR YDFPLLQTEL ARLSTPSPLD GTFCVDSIAA DATA SEQUENCE LKALEQAXXX XXXXXXKSYS LGSIYTRLYW QAPTDSHTAE GDVLTLLSIC DATA SEQUENCE QWKPQALLQW VDEHARPFST VKPMYG 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 9 G C 0.000 174.880 174.900 -0.033 0.000 0.946 9 G CA 0.000 45.081 45.100 -0.032 0.000 0.502 10 H N 0.732 119.741 119.070 -0.103 0.000 3.255 10 H HA 0.320 4.882 4.556 0.009 0.000 0.256 10 H C 0.550 175.779 175.328 -0.163 0.000 1.049 10 H CA -0.436 55.536 56.048 -0.127 0.000 1.202 10 H CB 0.270 29.943 29.762 -0.148 0.000 1.497 10 H HN 0.309 nan 8.280 nan 0.000 0.503 11 M N 2.581 122.003 119.600 -0.296 0.000 2.184 11 M HA 0.113 4.599 4.480 0.010 0.000 0.351 11 M C 1.036 177.223 176.300 -0.189 0.000 1.395 11 M CA 0.136 55.304 55.300 -0.221 0.000 1.117 11 M CB 1.731 34.191 32.600 -0.233 0.000 1.708 11 M HN 0.203 nan 8.290 nan 0.000 0.468 12 Q N 1.380 121.089 119.800 -0.152 0.000 2.250 12 Q HA 0.109 4.454 4.340 0.010 0.000 0.200 12 Q C -0.055 175.758 176.000 -0.312 0.000 0.941 12 Q CA 0.975 56.641 55.803 -0.228 0.000 0.872 12 Q CB 0.490 29.169 28.738 -0.099 0.000 0.965 12 Q HN 0.636 nan 8.270 nan 0.000 0.480 13 T N 1.336 115.797 114.554 -0.155 0.000 2.848 13 T HA 0.523 4.879 4.350 0.010 0.000 0.285 13 T C -0.371 174.271 174.700 -0.096 0.000 0.995 13 T CA -0.512 61.525 62.100 -0.105 0.000 0.970 13 T CB 1.526 70.375 68.868 -0.031 0.000 0.976 13 T HN -0.033 nan 8.240 nan 0.000 0.441 14 L N 3.837 124.992 121.223 -0.113 0.000 2.289 14 L HA 0.571 4.917 4.340 0.010 0.000 0.285 14 L C -0.320 176.406 176.870 -0.239 0.000 1.049 14 L CA -0.798 53.902 54.840 -0.232 0.000 0.804 14 L CB 1.112 42.943 42.059 -0.379 0.000 1.195 14 L HN 0.542 nan 8.230 nan 0.000 0.428 15 I N 3.484 123.928 120.570 -0.211 0.000 2.359 15 I HA 0.252 4.428 4.170 0.010 0.000 0.284 15 I C -0.492 175.567 176.117 -0.097 0.000 1.018 15 I CA -0.408 60.860 61.300 -0.053 0.000 1.173 15 I CB 0.809 38.855 38.000 0.077 0.000 1.326 15 I HN 0.349 nan 8.210 nan 0.000 0.462 16 F N 6.662 126.706 119.950 0.157 0.000 2.456 16 F HA 0.297 4.830 4.527 0.009 0.000 0.358 16 F C 0.161 176.046 175.800 0.142 0.000 1.095 16 F CA -0.161 57.931 58.000 0.154 0.000 1.216 16 F CB 0.634 39.712 39.000 0.131 0.000 1.125 16 F HN 0.289 nan 8.300 nan 0.000 0.549 17 L N 3.968 125.374 121.223 0.305 0.000 2.410 17 L HA 0.551 4.896 4.340 0.010 0.000 0.270 17 L C -1.683 175.303 176.870 0.194 0.000 0.983 17 L CA -0.327 54.648 54.840 0.225 0.000 0.822 17 L CB 1.654 43.865 42.059 0.254 0.000 1.285 17 L HN 0.645 nan 8.230 nan 0.000 0.409 18 D N 3.630 124.118 120.400 0.147 0.000 2.732 18 D HA 0.669 5.315 4.640 0.010 0.000 0.229 18 D C -1.379 174.994 176.300 0.122 0.000 1.152 18 D CA -0.224 53.850 54.000 0.124 0.000 0.854 18 D CB 2.092 42.946 40.800 0.089 0.000 1.590 18 D HN 0.491 nan 8.370 nan 0.000 0.468 19 L N 1.671 122.981 121.223 0.145 0.000 2.354 19 L HA 0.599 4.945 4.340 0.010 0.000 0.269 19 L C -0.090 176.880 176.870 0.167 0.000 1.005 19 L CA -1.052 53.888 54.840 0.166 0.000 0.819 19 L CB 1.883 44.072 42.059 0.217 0.000 1.311 19 L HN 0.289 nan 8.230 nan 0.000 0.423 20 E N 1.181 121.471 120.200 0.151 0.000 2.222 20 E HA 0.842 5.198 4.350 0.010 0.000 0.267 20 E C -0.801 175.906 176.600 0.179 0.000 0.963 20 E CA -0.564 55.924 56.400 0.147 0.000 0.837 20 E CB 2.435 32.198 29.700 0.105 0.000 1.183 20 E HN 0.684 nan 8.360 nan 0.000 0.403 21 A N -0.189 122.741 122.820 0.182 0.000 2.583 21 A HA 0.487 4.813 4.320 0.010 0.000 0.289 21 A C 0.694 178.361 177.584 0.139 0.000 1.151 21 A CA 0.017 52.172 52.037 0.196 0.000 0.695 21 A CB 0.716 19.909 19.000 0.323 0.000 1.290 21 A HN 0.574 nan 8.150 nan 0.000 0.419 22 T N -2.534 112.092 114.554 0.121 0.000 2.995 22 T HA 0.437 4.793 4.350 0.010 0.000 0.269 22 T C 1.026 175.767 174.700 0.070 0.000 1.091 22 T CA 1.610 63.757 62.100 0.079 0.000 1.128 22 T CB -0.171 68.735 68.868 0.063 0.000 0.891 22 T HN 2.224 nan 8.240 nan 0.000 0.492 23 G N 0.323 109.188 108.800 0.107 0.000 2.393 23 G HA2 0.465 4.431 3.960 0.010 0.000 0.264 23 G HA3 0.465 4.431 3.960 0.010 0.000 0.264 23 G C -1.611 173.384 174.900 0.159 0.000 1.221 23 G CA -0.996 44.158 45.100 0.089 0.000 0.912 23 G HN 0.343 nan 8.290 nan 0.000 0.483 24 L N 1.245 122.536 121.223 0.114 0.000 2.453 24 L HA 0.296 4.642 4.340 0.010 0.000 0.261 24 L C -1.290 175.684 176.870 0.174 0.000 1.179 24 L CA -1.510 53.426 54.840 0.160 0.000 0.813 24 L CB 1.318 43.424 42.059 0.077 0.000 1.110 24 L HN 0.295 nan 8.230 nan 0.000 0.466 25 P HA -0.195 nan 4.420 nan 0.000 0.216 25 P C 1.500 178.827 177.300 0.043 0.000 1.150 25 P CA 1.499 64.676 63.100 0.128 0.000 0.843 25 P CB 0.103 31.890 31.700 0.144 0.000 0.787 26 S N -1.019 114.700 115.700 0.033 0.000 2.474 26 S HA -0.110 4.365 4.470 0.010 0.000 0.235 26 S C 1.878 176.448 174.600 -0.051 0.000 0.997 26 S CA 1.279 59.474 58.200 -0.008 0.000 0.949 26 S CB -1.389 61.813 63.200 0.003 0.000 0.766 26 S HN 0.268 nan 8.310 nan 0.000 0.517 27 S N 0.982 116.653 115.700 -0.048 0.000 2.558 27 S HA 0.230 4.706 4.470 0.010 0.000 0.217 27 S C 0.505 175.001 174.600 -0.173 0.000 0.975 27 S CA -0.398 57.756 58.200 -0.078 0.000 0.912 27 S CB -0.578 62.604 63.200 -0.030 0.000 0.776 27 S HN 0.519 nan 8.310 nan 0.000 0.526 28 R N 0.821 121.154 120.500 -0.279 0.000 3.076 28 R HA -0.077 4.269 4.340 0.010 0.000 0.261 28 R C -2.837 173.266 176.300 -0.329 0.000 0.930 28 R CA 0.494 56.176 56.100 -0.697 0.000 0.649 28 R CB -1.956 27.734 30.300 -1.017 0.000 1.350 28 R HN 0.473 nan 8.270 nan 0.000 0.453 29 P HA 0.107 nan 4.420 nan 0.000 0.276 29 P C -0.493 176.890 177.300 0.139 0.000 1.252 29 P CA 0.002 63.146 63.100 0.073 0.000 0.802 29 P CB 0.815 32.591 31.700 0.126 0.000 1.035 30 E N -0.254 120.010 120.200 0.106 0.000 2.227 30 E HA 0.361 4.716 4.350 0.010 0.000 0.268 30 E C -0.668 175.997 176.600 0.109 0.000 0.907 30 E CA -1.272 55.186 56.400 0.097 0.000 0.786 30 E CB 1.924 31.679 29.700 0.091 0.000 1.191 30 E HN 0.103 nan 8.360 nan 0.000 0.411 31 V N 2.204 122.184 119.914 0.110 0.000 2.585 31 V HA -0.020 4.106 4.120 0.010 0.000 0.296 31 V C 1.271 177.476 176.094 0.185 0.000 1.035 31 V CA 1.032 63.438 62.300 0.176 0.000 1.084 31 V CB 0.848 32.830 31.823 0.265 0.000 0.953 31 V HN 0.988 nan 8.190 nan 0.000 0.483 32 T N 0.510 115.154 114.554 0.150 0.000 2.975 32 T HA 0.317 4.673 4.350 0.010 0.000 0.257 32 T C 0.224 174.978 174.700 0.091 0.000 1.003 32 T CA -0.052 62.115 62.100 0.112 0.000 0.932 32 T CB 0.338 69.259 68.868 0.088 0.000 1.087 32 T HN 0.643 nan 8.240 nan 0.000 0.512 33 E N 0.585 120.847 120.200 0.103 0.000 2.354 33 E HA 0.487 4.843 4.350 0.010 0.000 0.283 33 E C -2.246 174.405 176.600 0.086 0.000 0.938 33 E CA -1.004 55.439 56.400 0.072 0.000 0.777 33 E CB 2.117 31.852 29.700 0.059 0.000 1.222 33 E HN 0.262 nan 8.360 nan 0.000 0.423 34 L N 2.156 123.409 121.223 0.050 0.000 2.422 34 L HA 0.811 5.157 4.340 0.010 0.000 0.264 34 L C -1.711 175.161 176.870 0.003 0.000 0.984 34 L CA -1.095 53.776 54.840 0.051 0.000 0.819 34 L CB 1.308 43.411 42.059 0.073 0.000 1.330 34 L HN 0.618 nan 8.230 nan 0.000 0.410 35 C N 4.251 123.562 119.300 0.018 0.000 2.547 35 C HA 0.884 5.350 4.460 0.010 0.000 0.313 35 C C -1.316 173.684 174.990 0.018 0.000 1.191 35 C CA -0.358 58.657 59.018 -0.006 0.000 1.474 35 C CB 0.932 28.682 27.740 0.017 0.000 2.081 35 C HN 0.863 nan 8.230 nan 0.000 0.476 36 L N 5.496 126.696 121.223 -0.039 0.000 2.362 36 L HA 0.714 5.059 4.340 0.010 0.000 0.275 36 L C -0.570 176.369 176.870 0.115 0.000 0.998 36 L CA -0.254 54.600 54.840 0.024 0.000 0.820 36 L CB 1.667 43.660 42.059 -0.111 0.000 1.270 36 L HN 0.635 nan 8.230 nan 0.000 0.415 37 L N 3.500 124.874 121.223 0.251 0.000 2.377 37 L HA 0.832 5.178 4.340 0.010 0.000 0.270 37 L C -0.281 176.815 176.870 0.376 0.000 0.991 37 L CA -0.279 54.749 54.840 0.314 0.000 0.851 37 L CB 1.293 43.519 42.059 0.277 0.000 1.218 37 L HN 0.680 nan 8.230 nan 0.000 0.420 38 A N 5.043 128.073 122.820 0.349 0.000 2.309 38 A HA 0.713 5.039 4.320 0.010 0.000 0.290 38 A C -0.840 176.868 177.584 0.205 0.000 1.206 38 A CA -0.361 51.814 52.037 0.230 0.000 0.850 38 A CB 0.554 19.622 19.000 0.115 0.000 1.118 38 A HN 0.500 nan 8.150 nan 0.000 0.523 39 V N 4.153 124.194 119.914 0.211 0.000 2.531 39 V HA 0.228 4.354 4.120 0.010 0.000 0.301 39 V C 0.158 176.348 176.094 0.161 0.000 1.034 39 V CA -0.743 61.690 62.300 0.221 0.000 0.865 39 V CB 1.514 33.542 31.823 0.341 0.000 0.995 39 V HN 0.994 nan 8.190 nan 0.000 0.424 40 H N 5.031 124.142 119.070 0.069 0.000 2.815 40 H HA 0.116 4.678 4.556 0.010 0.000 0.350 40 H C 1.500 176.859 175.328 0.052 0.000 1.080 40 H CA 0.440 56.513 56.048 0.041 0.000 1.433 40 H CB 1.094 30.871 29.762 0.025 0.000 1.432 40 H HN 0.804 nan 8.280 nan 0.000 0.592 41 R N 4.030 124.302 120.500 -0.380 0.000 2.117 41 R HA -0.177 4.169 4.340 0.010 0.000 0.243 41 R C 1.782 178.103 176.300 0.035 0.000 1.143 41 R CA 1.598 57.604 56.100 -0.157 0.000 0.968 41 R CB -0.218 29.940 30.300 -0.237 0.000 0.863 41 R HN 0.568 nan 8.270 nan 0.000 0.444 42 R N 0.523 121.163 120.500 0.233 0.000 2.127 42 R HA -0.074 4.271 4.340 0.010 0.000 0.238 42 R C 2.484 178.878 176.300 0.157 0.000 1.134 42 R CA 1.549 57.790 56.100 0.235 0.000 0.975 42 R CB -0.353 30.120 30.300 0.289 0.000 0.865 42 R HN 0.440 nan 8.270 nan 0.000 0.447 43 A N 0.806 123.733 122.820 0.178 0.000 1.930 43 A HA -0.094 4.232 4.320 0.010 0.000 0.217 43 A C 2.095 179.744 177.584 0.108 0.000 1.175 43 A CA 0.955 53.067 52.037 0.124 0.000 0.627 43 A CB -0.352 18.730 19.000 0.135 0.000 0.815 43 A HN 0.172 nan 8.150 nan 0.000 0.443 44 L N -0.751 120.545 121.223 0.121 0.000 2.005 44 L HA -0.199 4.147 4.340 0.010 0.000 0.207 44 L C 2.614 179.531 176.870 0.079 0.000 1.072 44 L CA 1.690 56.599 54.840 0.115 0.000 0.744 44 L CB -0.657 41.486 42.059 0.141 0.000 0.895 44 L HN 0.455 nan 8.230 nan 0.000 0.433 45 E N 0.122 120.361 120.200 0.066 0.000 2.114 45 E HA -0.244 4.112 4.350 0.010 0.000 0.199 45 E C 1.269 177.891 176.600 0.038 0.000 1.008 45 E CA 1.359 57.786 56.400 0.045 0.000 0.810 45 E CB -0.140 29.585 29.700 0.042 0.000 0.739 45 E HN 0.489 nan 8.360 nan 0.000 0.456 46 N N 0.524 119.251 118.700 0.046 0.000 2.268 46 N HA 0.016 4.762 4.740 0.010 0.000 0.204 46 N C -0.450 175.078 175.510 0.031 0.000 1.124 46 N CA 0.172 53.242 53.050 0.034 0.000 0.838 46 N CB 0.728 39.236 38.487 0.035 0.000 0.994 46 N HN -0.012 nan 8.380 nan 0.000 0.489 47 T N 1.220 115.797 114.554 0.037 0.000 2.901 47 T HA 0.091 4.447 4.350 0.010 0.000 0.301 47 T C 0.572 175.283 174.700 0.018 0.000 1.012 47 T CA 0.067 62.186 62.100 0.032 0.000 1.135 47 T CB 0.908 69.803 68.868 0.046 0.000 0.936 47 T HN -0.005 nan 8.240 nan 0.000 0.539 48 S N 3.025 118.732 115.700 0.010 0.000 2.546 48 S HA 0.115 4.590 4.470 0.010 0.000 0.290 48 S C 0.712 175.308 174.600 -0.006 0.000 1.290 48 S CA -0.465 57.735 58.200 -0.001 0.000 1.069 48 S CB -0.145 63.053 63.200 -0.004 0.000 0.846 48 S HN 0.459 nan 8.310 nan 0.000 0.495 49 I N 2.896 123.448 120.570 -0.030 0.000 2.618 49 I HA -0.020 4.156 4.170 0.010 0.000 0.284 49 I C 0.882 176.963 176.117 -0.060 0.000 1.146 49 I CA 0.035 61.294 61.300 -0.069 0.000 1.425 49 I CB 0.406 38.346 38.000 -0.101 0.000 1.383 49 I HN 0.495 nan 8.210 nan 0.000 0.562 50 S N 6.386 122.052 115.700 -0.057 0.000 2.549 50 S HA 0.157 4.633 4.470 0.010 0.000 0.283 50 S C -0.176 174.394 174.600 -0.051 0.000 1.320 50 S CA -0.429 57.779 58.200 0.014 0.000 1.058 50 S CB 0.506 63.829 63.200 0.205 0.000 0.882 50 S HN 0.476 nan 8.310 nan 0.000 0.498 51 Q N 0.688 120.449 119.800 -0.064 0.000 2.423 51 Q HA 0.680 5.026 4.340 0.010 0.000 0.278 51 Q C -0.028 175.863 176.000 -0.183 0.000 1.097 51 Q CA -0.832 54.893 55.803 -0.129 0.000 0.809 51 Q CB 2.385 31.067 28.738 -0.093 0.000 1.391 51 Q HN 0.972 nan 8.270 nan 0.000 0.428 52 G N 1.162 109.770 108.800 -0.320 0.000 2.555 52 G HA2 -0.092 3.874 3.960 0.010 0.000 0.686 52 G HA3 -0.092 3.874 3.960 0.010 0.000 0.686 52 G C -1.428 173.104 174.900 -0.613 0.000 1.275 52 G CA -0.952 43.945 45.100 -0.339 0.000 0.871 52 G HN 0.644 nan 8.290 nan 0.000 0.603 53 H N 1.058 120.013 119.070 -0.190 0.000 2.974 53 H HA 0.350 4.911 4.556 0.009 0.000 0.285 53 H C -2.144 172.760 175.328 -0.706 0.000 1.227 53 H CA -0.596 55.270 56.048 -0.303 0.000 1.569 53 H CB 1.615 31.300 29.762 -0.129 0.000 1.648 53 H HN 0.630 nan 8.280 nan 0.000 0.521 54 P HA 0.244 nan 4.420 nan 0.000 0.281 54 P C -2.695 174.391 177.300 -0.357 0.000 1.249 54 P CA -1.494 61.165 63.100 -0.736 0.000 0.810 54 P CB 1.355 32.418 31.700 -1.060 0.000 1.008 55 P HA 0.237 nan 4.420 nan 0.000 0.274 55 P C -2.448 174.863 177.300 0.017 0.000 1.246 55 P CA -1.556 61.511 63.100 -0.056 0.000 0.795 55 P CB -0.864 30.879 31.700 0.072 0.000 1.006 56 P HA 0.036 nan 4.420 nan 0.000 0.272 56 P C -0.216 177.008 177.300 -0.127 0.000 1.223 56 P CA -0.015 63.050 63.100 -0.057 0.000 0.784 56 P CB 0.272 31.935 31.700 -0.062 0.000 0.923 57 V N 4.402 124.116 119.914 -0.333 0.000 2.599 57 V HA 0.059 4.185 4.120 0.010 0.000 0.300 57 V C -1.679 174.218 176.094 -0.328 0.000 1.034 57 V CA -0.718 61.164 62.300 -0.696 0.000 1.115 57 V CB -0.484 30.982 31.823 -0.595 0.000 0.934 57 V HN 0.621 nan 8.190 nan 0.000 0.485 58 P HA 0.291 nan 4.420 nan 0.000 0.274 58 P C -0.294 176.955 177.300 -0.085 0.000 1.231 58 P CA -0.673 62.368 63.100 -0.097 0.000 0.790 58 P CB 0.542 32.234 31.700 -0.014 0.000 0.951 59 R N 2.865 123.335 120.500 -0.049 0.000 2.442 59 R HA 0.207 4.553 4.340 0.010 0.000 0.291 59 R C -2.046 174.240 176.300 -0.024 0.000 1.069 59 R CA -1.345 54.734 56.100 -0.036 0.000 1.022 59 R CB -0.239 30.047 30.300 -0.023 0.000 0.976 59 R HN 0.401 nan 8.270 nan 0.000 0.443 60 P HA 0.078 nan 4.420 nan 0.000 0.269 60 P C -2.412 174.892 177.300 0.007 0.000 1.215 60 P CA -0.952 62.139 63.100 -0.015 0.000 0.780 60 P CB -0.008 31.681 31.700 -0.018 0.000 0.898 61 P HA 0.116 nan 4.420 nan 0.000 0.269 61 P C 0.748 178.068 177.300 0.033 0.000 1.215 61 P CA -0.177 62.946 63.100 0.039 0.000 0.780 61 P CB 0.584 32.324 31.700 0.067 0.000 0.898 62 R N 2.437 122.953 120.500 0.028 0.000 2.066 62 R HA -0.015 4.330 4.340 0.010 0.000 0.232 62 R C 0.064 176.382 176.300 0.029 0.000 1.131 62 R CA 1.442 57.556 56.100 0.023 0.000 0.955 62 R CB -0.877 29.432 30.300 0.015 0.000 0.851 62 R HN 0.315 nan 8.270 nan 0.000 0.432 63 V N 1.947 121.881 119.914 0.034 0.000 2.353 63 V HA 0.344 4.470 4.120 0.010 0.000 0.264 63 V C -0.696 175.434 176.094 0.061 0.000 1.049 63 V CA -0.394 61.927 62.300 0.036 0.000 0.896 63 V CB 1.137 32.971 31.823 0.018 0.000 1.025 63 V HN -0.001 nan 8.190 nan 0.000 0.475 64 V N 3.854 123.807 119.914 0.065 0.000 2.971 64 V HA 0.520 4.645 4.120 0.010 0.000 0.309 64 V C -1.197 174.954 176.094 0.096 0.000 1.130 64 V CA -0.868 61.489 62.300 0.095 0.000 0.964 64 V CB 2.709 34.591 31.823 0.098 0.000 1.029 64 V HN 0.715 nan 8.190 nan 0.000 0.427 65 D N 2.663 123.138 120.400 0.125 0.000 2.278 65 D HA 0.612 5.257 4.640 0.010 0.000 0.245 65 D C -0.523 175.998 176.300 0.368 0.000 1.052 65 D CA -0.325 53.778 54.000 0.171 0.000 0.834 65 D CB 2.093 42.874 40.800 -0.032 0.000 1.194 65 D HN 0.546 nan 8.370 nan 0.000 0.481 66 K N 2.002 122.617 120.400 0.359 0.000 2.427 66 K HA 0.657 4.983 4.320 0.010 0.000 0.252 66 K C -1.901 174.760 176.600 0.102 0.000 0.931 66 K CA -0.858 55.571 56.287 0.237 0.000 0.793 66 K CB 1.432 34.008 32.500 0.128 0.000 1.211 66 K HN 0.228 nan 8.250 nan 0.000 0.426 67 L N 2.521 123.645 121.223 -0.164 0.000 2.439 67 L HA 0.533 4.878 4.340 0.010 0.000 0.270 67 L C -1.647 175.099 176.870 -0.207 0.000 0.972 67 L CA 0.094 54.733 54.840 -0.334 0.000 0.836 67 L CB 2.017 43.535 42.059 -0.902 0.000 1.255 67 L HN 0.611 nan 8.230 nan 0.000 0.404 68 S N 5.536 121.163 115.700 -0.122 0.000 2.594 68 S HA 0.881 5.357 4.470 0.010 0.000 0.296 68 S C -1.351 173.206 174.600 -0.071 0.000 1.124 68 S CA -0.473 57.682 58.200 -0.075 0.000 1.011 68 S CB 0.721 63.900 63.200 -0.036 0.000 1.016 68 S HN 0.600 nan 8.310 nan 0.000 0.485 69 L N 3.384 124.568 121.223 -0.065 0.000 2.431 69 L HA 0.593 4.938 4.340 0.010 0.000 0.266 69 L C -0.944 175.906 176.870 -0.033 0.000 0.978 69 L CA -0.850 53.952 54.840 -0.063 0.000 0.822 69 L CB 2.151 44.147 42.059 -0.105 0.000 1.310 69 L HN 0.582 nan 8.230 nan 0.000 0.409 70 C N 3.369 122.655 119.300 -0.023 0.000 2.350 70 C HA 0.674 5.139 4.460 0.010 0.000 0.348 70 C C 0.121 175.108 174.990 -0.004 0.000 1.260 70 C CA -0.464 58.553 59.018 -0.002 0.000 1.966 70 C CB 0.455 28.197 27.740 0.004 0.000 2.380 70 C HN 0.491 nan 8.230 nan 0.000 0.535 71 I N 2.677 123.261 120.570 0.023 0.000 2.499 71 I HA 0.438 4.614 4.170 0.010 0.000 0.288 71 I C 0.324 176.478 176.117 0.061 0.000 1.048 71 I CA -0.231 61.091 61.300 0.036 0.000 1.062 71 I CB 1.405 39.450 38.000 0.074 0.000 1.238 71 I HN 0.719 nan 8.210 nan 0.000 0.426 72 A N 8.711 131.563 122.820 0.052 0.000 2.404 72 A HA 0.551 4.877 4.320 0.010 0.000 0.273 72 A C -2.371 175.259 177.584 0.077 0.000 1.144 72 A CA -1.052 51.017 52.037 0.054 0.000 0.806 72 A CB -0.476 18.547 19.000 0.040 0.000 1.080 72 A HN 0.386 nan 8.150 nan 0.000 0.509 73 P HA 0.234 nan 4.420 nan 0.000 0.279 73 P C 0.927 178.264 177.300 0.061 0.000 1.252 73 P CA -0.046 63.102 63.100 0.080 0.000 0.811 73 P CB 1.348 33.092 31.700 0.073 0.000 1.035 74 G N 1.537 110.373 108.800 0.060 0.000 2.421 74 G HA2 -0.083 3.883 3.960 0.010 0.000 0.217 74 G HA3 -0.083 3.883 3.960 0.010 0.000 0.217 74 G C 0.535 175.455 174.900 0.033 0.000 1.143 74 G CA 0.375 45.502 45.100 0.045 0.000 0.784 74 G HN 0.643 nan 8.290 nan 0.000 0.541 75 K N -0.147 120.272 120.400 0.032 0.000 2.221 75 K HA 0.771 5.096 4.320 0.010 0.000 0.243 75 K C -0.451 176.163 176.600 0.024 0.000 0.968 75 K CA -0.694 55.606 56.287 0.021 0.000 0.846 75 K CB 2.210 34.716 32.500 0.010 0.000 1.141 75 K HN -0.040 nan 8.250 nan 0.000 0.434 76 A N 1.415 124.245 122.820 0.017 0.000 2.406 76 A HA 0.256 4.582 4.320 0.010 0.000 0.243 76 A C -0.117 177.478 177.584 0.019 0.000 1.082 76 A CA -0.627 51.420 52.037 0.017 0.000 0.786 76 A CB 0.052 19.058 19.000 0.011 0.000 1.029 76 A HN 0.834 nan 8.150 nan 0.000 0.495 77 C N 1.848 121.160 119.300 0.021 0.000 2.637 77 C HA 0.436 4.902 4.460 0.010 0.000 0.418 77 C C 1.499 176.496 174.990 0.011 0.000 1.319 77 C CA -0.122 58.909 59.018 0.021 0.000 1.949 77 C CB -0.532 27.221 27.740 0.022 0.000 2.639 77 C HN 0.993 nan 8.230 nan 0.000 0.594 78 S N 3.563 119.268 115.700 0.009 0.000 2.559 78 S HA 0.040 4.515 4.470 0.010 0.000 0.282 78 S C -1.718 172.879 174.600 -0.005 0.000 1.336 78 S CA -0.419 57.781 58.200 0.000 0.000 1.037 78 S CB 0.097 63.296 63.200 -0.001 0.000 0.853 78 S HN 0.633 nan 8.310 nan 0.000 0.523 79 P HA 0.013 nan 4.420 nan 0.000 0.216 79 P C 1.732 179.020 177.300 -0.020 0.000 1.150 79 P CA 1.591 64.684 63.100 -0.012 0.000 0.837 79 P CB -0.480 31.213 31.700 -0.011 0.000 0.786 80 G N 0.107 108.892 108.800 -0.026 0.000 2.418 80 G HA2 -0.224 3.742 3.960 0.010 0.000 0.217 80 G HA3 -0.224 3.742 3.960 0.010 0.000 0.217 80 G C 1.657 176.523 174.900 -0.057 0.000 1.158 80 G CA 0.906 45.981 45.100 -0.041 0.000 0.771 80 G HN 0.335 nan 8.290 nan 0.000 0.545 81 A N 0.594 123.389 122.820 -0.041 0.000 1.930 81 A HA 0.085 4.411 4.320 0.010 0.000 0.217 81 A C 2.685 180.250 177.584 -0.032 0.000 1.175 81 A CA 2.092 54.104 52.037 -0.042 0.000 0.627 81 A CB -0.511 18.484 19.000 -0.008 0.000 0.815 81 A HN 0.292 nan 8.150 nan 0.000 0.443 82 S N -0.692 114.997 115.700 -0.018 0.000 2.368 82 S HA -0.178 4.298 4.470 0.010 0.000 0.225 82 S C 1.957 176.546 174.600 -0.020 0.000 1.030 82 S CA 1.421 59.615 58.200 -0.010 0.000 0.999 82 S CB -0.257 62.941 63.200 -0.004 0.000 0.844 82 S HN 0.754 nan 8.310 nan 0.000 0.459 83 E N 1.138 121.319 120.200 -0.031 0.000 2.038 83 E HA -0.187 4.168 4.350 0.010 0.000 0.195 83 E C 2.091 178.662 176.600 -0.048 0.000 1.000 83 E CA 1.654 58.033 56.400 -0.035 0.000 0.803 83 E CB -0.248 29.428 29.700 -0.040 0.000 0.750 83 E HN 0.717 nan 8.360 nan 0.000 0.448 84 I N -1.027 119.490 120.570 -0.090 0.000 2.500 84 I HA -0.063 4.113 4.170 0.010 0.000 0.252 84 I C 2.377 178.462 176.117 -0.053 0.000 1.142 84 I CA 1.556 62.772 61.300 -0.140 0.000 1.451 84 I CB -0.552 37.217 38.000 -0.385 0.000 1.093 84 I HN 0.074 nan 8.210 nan 0.000 0.430 85 T N -2.119 112.419 114.554 -0.027 0.000 3.054 85 T HA 0.311 4.666 4.350 0.010 0.000 0.259 85 T C 1.758 176.474 174.700 0.027 0.000 1.092 85 T CA 0.600 62.719 62.100 0.032 0.000 1.121 85 T CB -0.051 68.838 68.868 0.034 0.000 0.912 85 T HN 0.699 nan 8.240 nan 0.000 0.489 86 G N 1.301 110.107 108.800 0.010 0.000 2.168 86 G HA2 -0.220 3.746 3.960 0.010 0.000 0.263 86 G HA3 -0.220 3.746 3.960 0.010 0.000 0.263 86 G C -0.076 174.832 174.900 0.012 0.000 0.977 86 G CA 0.527 45.633 45.100 0.010 0.000 0.659 86 G HN 0.647 nan 8.290 nan 0.000 0.533 87 L N 0.852 122.084 121.223 0.016 0.000 2.331 87 L HA 0.752 5.097 4.340 0.010 0.000 0.275 87 L C 0.580 177.460 176.870 0.017 0.000 1.022 87 L CA -0.231 54.621 54.840 0.020 0.000 0.812 87 L CB 2.094 44.171 42.059 0.030 0.000 1.257 87 L HN 0.416 nan 8.230 nan 0.000 0.435 88 S N 0.436 116.147 115.700 0.017 0.000 2.564 88 S HA 0.319 4.795 4.470 0.010 0.000 0.274 88 S C 0.275 174.888 174.600 0.021 0.000 1.124 88 S CA -0.906 57.305 58.200 0.017 0.000 0.869 88 S CB 2.162 65.368 63.200 0.011 0.000 1.105 88 S HN 0.690 nan 8.310 nan 0.000 0.472 89 K N 0.961 121.374 120.400 0.022 0.000 2.063 89 K HA -0.109 4.216 4.320 0.010 0.000 0.208 89 K C 2.119 178.731 176.600 0.019 0.000 1.048 89 K CA 1.615 57.917 56.287 0.024 0.000 0.928 89 K CB -0.859 31.656 32.500 0.025 0.000 0.713 89 K HN 0.761 nan 8.250 nan 0.000 0.442 90 A N 1.218 124.047 122.820 0.015 0.000 1.873 90 A HA -0.249 4.076 4.320 0.010 0.000 0.218 90 A C 2.039 179.630 177.584 0.011 0.000 1.193 90 A CA 2.188 54.233 52.037 0.012 0.000 0.629 90 A CB -0.668 18.337 19.000 0.009 0.000 0.826 90 A HN 0.502 nan 8.150 nan 0.000 0.447 91 E N -0.251 119.956 120.200 0.011 0.000 2.112 91 E HA 0.010 4.366 4.350 0.010 0.000 0.190 91 E C 1.863 178.470 176.600 0.012 0.000 0.979 91 E CA 0.700 57.106 56.400 0.010 0.000 0.814 91 E CB -0.342 29.364 29.700 0.009 0.000 0.762 91 E HN 0.591 nan 8.360 nan 0.000 0.460 92 L N 0.475 121.707 121.223 0.015 0.000 2.083 92 L HA -0.160 4.185 4.340 0.010 0.000 0.209 92 L C 2.307 179.186 176.870 0.015 0.000 1.083 92 L CA 1.489 56.339 54.840 0.017 0.000 0.752 92 L CB -0.332 41.741 42.059 0.024 0.000 0.899 92 L HN 0.183 nan 8.230 nan 0.000 0.433 93 E N -0.769 119.440 120.200 0.015 0.000 2.112 93 E HA -0.163 4.193 4.350 0.010 0.000 0.190 93 E C 2.260 178.866 176.600 0.010 0.000 0.979 93 E CA 0.867 57.275 56.400 0.014 0.000 0.814 93 E CB -0.014 29.695 29.700 0.015 0.000 0.762 93 E HN 0.231 nan 8.360 nan 0.000 0.460 94 V N 1.397 121.317 119.914 0.009 0.000 2.759 94 V HA -0.192 3.934 4.120 0.010 0.000 0.256 94 V C 1.423 177.521 176.094 0.006 0.000 1.080 94 V CA 1.559 63.863 62.300 0.007 0.000 1.101 94 V CB -0.148 31.679 31.823 0.007 0.000 0.698 94 V HN 0.232 nan 8.190 nan 0.000 0.477 95 Q N -0.393 119.411 119.800 0.006 0.000 2.228 95 Q HA 0.256 4.602 4.340 0.010 0.000 0.211 95 Q C 1.385 177.387 176.000 0.004 0.000 0.890 95 Q CA 0.486 56.292 55.803 0.005 0.000 0.953 95 Q CB 0.368 29.108 28.738 0.005 0.000 1.053 95 Q HN 0.701 nan 8.270 nan 0.000 0.471 96 G N 1.824 110.627 108.800 0.005 0.000 2.179 96 G HA2 -0.267 3.699 3.960 0.010 0.000 0.257 96 G HA3 -0.267 3.699 3.960 0.010 0.000 0.257 96 G C 0.018 174.920 174.900 0.003 0.000 1.010 96 G CA -0.097 45.006 45.100 0.004 0.000 0.736 96 G HN 0.132 nan 8.290 nan 0.000 0.513 97 R N 0.316 120.819 120.500 0.005 0.000 2.537 97 R HA 0.325 4.671 4.340 0.010 0.000 0.280 97 R C 0.951 177.254 176.300 0.006 0.000 1.058 97 R CA 0.116 56.218 56.100 0.003 0.000 1.057 97 R CB 0.343 30.648 30.300 0.008 0.000 0.973 97 R HN 0.657 nan 8.270 nan 0.000 0.438 98 Q N 1.907 121.706 119.800 -0.001 0.000 2.212 98 Q HA 0.329 4.675 4.340 0.010 0.000 0.238 98 Q C 0.286 176.295 176.000 0.015 0.000 0.955 98 Q CA -0.835 54.970 55.803 0.003 0.000 0.906 98 Q CB 1.280 30.012 28.738 -0.010 0.000 1.215 98 Q HN 0.184 nan 8.270 nan 0.000 0.478 99 R N 0.341 120.862 120.500 0.035 0.000 2.738 99 R HA 0.117 4.463 4.340 0.010 0.000 0.275 99 R C -0.276 176.078 176.300 0.091 0.000 1.121 99 R CA -0.143 56.003 56.100 0.078 0.000 1.207 99 R CB 0.156 30.507 30.300 0.086 0.000 1.141 99 R HN 0.569 nan 8.270 nan 0.000 0.571 100 F N 2.744 122.705 119.950 0.018 0.000 2.468 100 F HA -0.016 4.517 4.527 0.011 0.000 0.356 100 F C 0.125 175.933 175.800 0.013 0.000 1.167 100 F CA 0.043 58.053 58.000 0.015 0.000 1.135 100 F CB -0.016 38.996 39.000 0.020 0.000 1.197 100 F HN 0.480 nan 8.300 nan 0.000 0.569 101 D N 2.377 122.848 120.400 0.119 0.000 2.732 101 D HA 0.171 4.816 4.640 0.010 0.000 0.292 101 D C 0.352 176.689 176.300 0.063 0.000 1.135 101 D CA -0.642 53.424 54.000 0.110 0.000 1.071 101 D CB 0.356 41.189 40.800 0.056 0.000 1.457 101 D HN 0.173 nan 8.370 nan 0.000 0.547 102 D N -0.498 119.935 120.400 0.055 0.000 2.133 102 D HA -0.195 4.451 4.640 0.010 0.000 0.195 102 D C 1.443 177.748 176.300 0.008 0.000 0.997 102 D CA 1.539 55.563 54.000 0.039 0.000 0.840 102 D CB -0.352 40.468 40.800 0.032 0.000 0.947 102 D HN 0.531 nan 8.370 nan 0.000 0.452 103 N N -0.020 118.675 118.700 -0.008 0.000 2.166 103 N HA -0.147 4.599 4.740 0.010 0.000 0.186 103 N C 1.687 177.162 175.510 -0.058 0.000 1.019 103 N CA 0.522 53.557 53.050 -0.025 0.000 0.856 103 N CB -0.255 38.218 38.487 -0.024 0.000 0.993 103 N HN 0.035 nan 8.380 nan 0.000 0.426 104 L N 0.318 121.476 121.223 -0.109 0.000 2.083 104 L HA 0.058 4.403 4.340 0.010 0.000 0.209 104 L C 2.080 178.853 176.870 -0.161 0.000 1.083 104 L CA 1.847 56.564 54.840 -0.204 0.000 0.752 104 L CB -1.074 40.731 42.059 -0.424 0.000 0.899 104 L HN 0.261 nan 8.230 nan 0.000 0.433 105 A N -0.415 122.357 122.820 -0.080 0.000 1.898 105 A HA -0.145 4.181 4.320 0.010 0.000 0.216 105 A C 2.272 179.855 177.584 -0.002 0.000 1.181 105 A CA 1.868 53.901 52.037 -0.007 0.000 0.620 105 A CB -0.773 18.260 19.000 0.056 0.000 0.819 105 A HN 0.478 nan 8.150 nan 0.000 0.442 106 I N -0.702 119.865 120.570 -0.004 0.000 2.286 106 I HA -0.232 3.944 4.170 0.010 0.000 0.248 106 I C 2.434 178.556 176.117 0.008 0.000 1.115 106 I CA 1.135 62.438 61.300 0.005 0.000 1.392 106 I CB -0.248 37.754 38.000 0.003 0.000 1.065 106 I HN 0.398 nan 8.210 nan 0.000 0.418 107 L N 0.795 122.011 121.223 -0.011 0.000 2.017 107 L HA -0.183 4.163 4.340 0.010 0.000 0.208 107 L C 2.286 179.172 176.870 0.027 0.000 1.073 107 L CA 1.858 56.697 54.840 -0.003 0.000 0.745 107 L CB -0.607 41.423 42.059 -0.048 0.000 0.894 107 L HN 0.118 nan 8.230 nan 0.000 0.432 108 L N -0.684 120.534 121.223 -0.010 0.000 2.017 108 L HA -0.234 4.112 4.340 0.010 0.000 0.208 108 L C 2.812 179.737 176.870 0.092 0.000 1.073 108 L CA 1.728 56.581 54.840 0.021 0.000 0.745 108 L CB -0.602 41.443 42.059 -0.023 0.000 0.894 108 L HN 0.324 nan 8.230 nan 0.000 0.432 109 R N 0.270 120.802 120.500 0.053 0.000 2.113 109 R HA -0.253 4.093 4.340 0.010 0.000 0.244 109 R C 2.278 178.617 176.300 0.065 0.000 1.142 109 R CA 1.897 58.027 56.100 0.050 0.000 0.953 109 R CB -0.333 29.985 30.300 0.030 0.000 0.860 109 R HN 0.378 nan 8.270 nan 0.000 0.438 110 A N 0.075 122.938 122.820 0.072 0.000 1.933 110 A HA -0.180 4.145 4.320 0.010 0.000 0.218 110 A C 2.017 179.658 177.584 0.094 0.000 1.175 110 A CA 1.299 53.376 52.037 0.067 0.000 0.628 110 A CB -0.772 18.264 19.000 0.060 0.000 0.814 110 A HN 0.546 nan 8.150 nan 0.000 0.444 111 F N 0.634 120.580 119.950 -0.007 0.000 2.102 111 F HA -0.143 4.390 4.527 0.009 0.000 0.298 111 F C 1.932 177.734 175.800 0.003 0.000 1.105 111 F CA 1.812 59.812 58.000 -0.001 0.000 1.239 111 F CB -0.213 38.785 39.000 -0.004 0.000 0.991 111 F HN 0.134 nan 8.300 nan 0.000 0.474 112 L N -0.209 121.103 121.223 0.148 0.000 2.131 112 L HA -0.211 4.135 4.340 0.010 0.000 0.210 112 L C 2.387 179.237 176.870 -0.033 0.000 1.092 112 L CA 1.387 56.253 54.840 0.044 0.000 0.759 112 L CB -0.775 41.329 42.059 0.075 0.000 0.903 112 L HN 0.224 nan 8.230 nan 0.000 0.435 113 Q N 0.412 120.201 119.800 -0.018 0.000 2.291 113 Q HA -0.138 4.208 4.340 0.010 0.000 0.205 113 Q C 2.046 178.013 176.000 -0.055 0.000 0.970 113 Q CA 1.250 57.039 55.803 -0.024 0.000 0.876 113 Q CB 0.063 28.797 28.738 -0.005 0.000 0.935 113 Q HN 0.288 nan 8.270 nan 0.000 0.455 114 R N -0.235 120.199 120.500 -0.111 0.000 2.313 114 R HA 0.041 4.387 4.340 0.010 0.000 0.199 114 R C -0.190 176.028 176.300 -0.137 0.000 0.958 114 R CA 0.162 56.181 56.100 -0.135 0.000 1.047 114 R CB 0.366 30.549 30.300 -0.195 0.000 0.955 114 R HN 0.242 nan 8.270 nan 0.000 0.481 115 Q N 1.000 120.725 119.800 -0.125 0.000 2.256 115 Q HA 0.321 4.667 4.340 0.010 0.000 0.257 115 Q C -2.372 173.618 176.000 -0.017 0.000 0.936 115 Q CA -2.856 52.899 55.803 -0.080 0.000 0.903 115 Q CB 1.209 29.892 28.738 -0.090 0.000 1.263 115 Q HN -0.028 nan 8.270 nan 0.000 0.440 116 P HA 0.021 nan 4.420 nan 0.000 0.268 116 P C -0.470 176.849 177.300 0.030 0.000 1.205 116 P CA -0.012 63.116 63.100 0.047 0.000 0.771 116 P CB 0.787 32.557 31.700 0.117 0.000 0.858 117 Q N 2.627 122.447 119.800 0.033 0.000 2.215 117 Q HA 0.479 4.824 4.340 0.010 0.000 0.256 117 Q C -2.210 173.814 176.000 0.040 0.000 0.972 117 Q CA -2.063 53.767 55.803 0.045 0.000 0.889 117 Q CB 0.026 28.797 28.738 0.056 0.000 1.281 117 Q HN 0.350 nan 8.270 nan 0.000 0.456 118 P HA 0.159 nan 4.420 nan 0.000 0.274 118 P C -0.743 176.602 177.300 0.075 0.000 1.237 118 P CA -0.351 62.817 63.100 0.113 0.000 0.793 118 P CB 0.647 32.393 31.700 0.076 0.000 0.977 119 C N 2.530 121.924 119.300 0.157 0.000 2.379 119 C HA 0.584 5.049 4.460 0.010 0.000 0.323 119 C C -0.295 174.783 174.990 0.147 0.000 1.262 119 C CA -0.253 58.821 59.018 0.093 0.000 1.581 119 C CB -0.241 27.539 27.740 0.066 0.000 2.221 119 C HN 0.691 nan 8.230 nan 0.000 0.497 120 C N 7.601 126.931 119.300 0.050 0.000 2.322 120 C HA 0.569 5.035 4.460 0.010 0.000 0.324 120 C C -0.239 174.746 174.990 -0.008 0.000 1.249 120 C CA -0.711 58.342 59.018 0.057 0.000 1.453 120 C CB -0.574 27.175 27.740 0.015 0.000 2.145 120 C HN 0.896 nan 8.230 nan 0.000 0.466 121 L N 6.086 127.312 121.223 0.006 0.000 2.416 121 L HA 0.476 4.821 4.340 0.010 0.000 0.272 121 L C -0.216 176.743 176.870 0.147 0.000 1.161 121 L CA -0.063 54.803 54.840 0.043 0.000 0.845 121 L CB 0.693 42.763 42.059 0.018 0.000 1.119 121 L HN 0.363 nan 8.230 nan 0.000 0.464 122 V N 2.426 122.430 119.914 0.151 0.000 2.483 122 V HA 0.782 4.907 4.120 0.010 0.000 0.297 122 V C -0.090 176.211 176.094 0.345 0.000 1.027 122 V CA -0.491 61.948 62.300 0.231 0.000 0.855 122 V CB 1.474 33.276 31.823 -0.034 0.000 0.995 122 V HN 0.885 nan 8.190 nan 0.000 0.424 123 A N 2.598 125.635 122.820 0.361 0.000 2.455 123 A HA 0.692 5.017 4.320 0.010 0.000 0.300 123 A C -1.019 176.629 177.584 0.106 0.000 1.040 123 A CA -0.714 51.425 52.037 0.171 0.000 0.697 123 A CB 1.038 19.978 19.000 -0.099 0.000 1.265 123 A HN 1.030 nan 8.150 nan 0.000 0.407 124 H N 2.122 121.225 119.070 0.056 0.000 2.955 124 H HA 0.220 4.784 4.556 0.012 0.000 0.290 124 H C 1.014 176.332 175.328 -0.015 0.000 1.047 124 H CA 1.967 58.038 56.048 0.039 0.000 1.484 124 H CB -0.019 29.769 29.762 0.043 0.000 1.501 124 H HN 0.841 nan 8.280 nan 0.000 0.521 125 N N 2.512 120.961 118.700 -0.418 0.000 2.741 125 N HA -0.212 4.534 4.740 0.010 0.000 0.250 125 N C 1.198 176.595 175.510 -0.189 0.000 1.115 125 N CA 0.360 53.246 53.050 -0.273 0.000 0.724 125 N CB -0.868 37.476 38.487 -0.239 0.000 1.090 125 N HN 0.918 nan 8.380 nan 0.000 0.558 126 G N 0.169 108.763 108.800 -0.344 0.000 2.450 126 G HA2 -0.251 3.715 3.960 0.010 0.000 0.220 126 G HA3 -0.251 3.715 3.960 0.010 0.000 0.220 126 G C 1.075 175.661 174.900 -0.524 0.000 1.130 126 G CA 1.334 45.885 45.100 -0.914 0.000 0.760 126 G HN 0.443 nan 8.290 nan 0.000 0.557 127 D N 0.249 120.612 120.400 -0.063 0.000 2.144 127 D HA -0.013 4.633 4.640 0.010 0.000 0.200 127 D C 2.595 178.942 176.300 0.079 0.000 0.978 127 D CA 0.700 54.791 54.000 0.152 0.000 0.833 127 D CB -0.061 40.832 40.800 0.155 0.000 0.961 127 D HN 0.281 nan 8.370 nan 0.000 0.470 128 R N -1.965 118.560 120.500 0.040 0.000 2.308 128 R HA 0.123 4.469 4.340 0.010 0.000 0.202 128 R C 0.993 177.364 176.300 0.118 0.000 0.898 128 R CA 0.139 56.279 56.100 0.066 0.000 1.046 128 R CB 0.596 30.934 30.300 0.063 0.000 1.026 128 R HN 0.196 nan 8.270 nan 0.000 0.512 129 Y N -0.323 119.946 120.300 -0.051 0.000 3.274 129 Y HA 0.108 4.662 4.550 0.006 0.000 0.174 129 Y C 1.045 176.925 175.900 -0.032 0.000 0.880 129 Y CA 0.263 58.346 58.100 -0.027 0.000 1.793 129 Y CB 0.315 38.763 38.460 -0.021 0.000 1.409 129 Y HN -0.184 nan 8.280 nan 0.000 0.368 130 D N 0.634 121.091 120.400 0.095 0.000 2.104 130 D HA -0.189 4.456 4.640 0.010 0.000 0.194 130 D C 2.073 178.428 176.300 0.092 0.000 0.994 130 D CA 2.178 56.201 54.000 0.038 0.000 0.830 130 D CB -0.607 40.161 40.800 -0.053 0.000 0.959 130 D HN 0.412 nan 8.370 nan 0.000 0.452 131 F N 0.335 120.385 119.950 0.168 0.000 2.084 131 F HA -0.031 4.500 4.527 0.007 0.000 0.296 131 F C -0.399 175.430 175.800 0.047 0.000 1.111 131 F CA 0.198 58.338 58.000 0.233 0.000 1.224 131 F CB -1.517 37.607 39.000 0.206 0.000 0.991 131 F HN 0.034 nan 8.300 nan 0.000 0.471 132 P HA -0.194 nan 4.420 nan 0.000 0.215 132 P C 1.950 179.184 177.300 -0.111 0.000 1.153 132 P CA 1.336 64.409 63.100 -0.045 0.000 0.853 132 P CB -0.027 31.638 31.700 -0.059 0.000 0.788 133 L N -1.284 119.848 121.223 -0.152 0.000 2.017 133 L HA -0.172 4.174 4.340 0.010 0.000 0.208 133 L C 2.219 178.997 176.870 -0.154 0.000 1.073 133 L CA 1.473 56.178 54.840 -0.226 0.000 0.745 133 L CB -0.849 41.014 42.059 -0.328 0.000 0.894 133 L HN -0.038 nan 8.230 nan 0.000 0.432 134 L N -0.009 121.220 121.223 0.010 0.000 2.079 134 L HA -0.281 4.064 4.340 0.010 0.000 0.210 134 L C 2.523 179.440 176.870 0.078 0.000 1.081 134 L CA 1.791 56.681 54.840 0.083 0.000 0.752 134 L CB -0.613 41.619 42.059 0.288 0.000 0.896 134 L HN 0.330 nan 8.230 nan 0.000 0.433 135 Q N -1.474 118.409 119.800 0.138 0.000 2.079 135 Q HA -0.165 4.181 4.340 0.010 0.000 0.200 135 Q C 2.070 178.003 176.000 -0.111 0.000 0.974 135 Q CA 2.322 58.156 55.803 0.052 0.000 0.840 135 Q CB -0.249 28.427 28.738 -0.103 0.000 0.898 135 Q HN 0.473 nan 8.270 nan 0.000 0.430 136 T N 0.909 115.323 114.554 -0.234 0.000 2.746 136 T HA -0.134 4.222 4.350 0.010 0.000 0.267 136 T C 1.369 175.859 174.700 -0.350 0.000 1.039 136 T CA 1.419 63.293 62.100 -0.378 0.000 1.142 136 T CB -0.167 68.275 68.868 -0.709 0.000 0.866 136 T HN 0.331 nan 8.240 nan 0.000 0.444 137 E N 0.911 120.865 120.200 -0.410 0.000 2.106 137 E HA 0.013 4.369 4.350 0.010 0.000 0.192 137 E C 2.297 178.636 176.600 -0.434 0.000 0.984 137 E CA 0.702 56.735 56.400 -0.610 0.000 0.806 137 E CB -0.294 28.661 29.700 -1.242 0.000 0.750 137 E HN 0.472 nan 8.360 nan 0.000 0.458 138 L N 0.389 121.473 121.223 -0.232 0.000 2.217 138 L HA -0.068 4.277 4.340 0.010 0.000 0.211 138 L C 2.445 179.307 176.870 -0.014 0.000 1.107 138 L CA 0.758 55.590 54.840 -0.014 0.000 0.783 138 L CB -0.374 41.734 42.059 0.083 0.000 0.919 138 L HN 0.035 nan 8.230 nan 0.000 0.442 139 A N 0.110 122.891 122.820 -0.065 0.000 2.014 139 A HA -0.133 4.193 4.320 0.010 0.000 0.218 139 A C 2.308 179.867 177.584 -0.042 0.000 1.163 139 A CA 0.926 52.931 52.037 -0.053 0.000 0.652 139 A CB -0.350 18.599 19.000 -0.086 0.000 0.808 139 A HN 0.324 nan 8.150 nan 0.000 0.449 140 R N -0.634 119.833 120.500 -0.056 0.000 2.237 140 R HA 0.107 4.452 4.340 0.010 0.000 0.219 140 R C -0.106 176.201 176.300 0.012 0.000 1.080 140 R CA 0.196 56.281 56.100 -0.024 0.000 0.995 140 R CB -0.359 29.923 30.300 -0.030 0.000 0.875 140 R HN 0.417 nan 8.270 nan 0.000 0.462 141 L N 0.623 121.863 121.223 0.028 0.000 2.375 141 L HA 0.095 4.440 4.340 0.010 0.000 0.271 141 L C 1.734 178.625 176.870 0.035 0.000 1.107 141 L CA -0.286 54.585 54.840 0.052 0.000 0.806 141 L CB 1.570 43.682 42.059 0.088 0.000 1.146 141 L HN 0.083 nan 8.230 nan 0.000 0.447 142 S N -0.408 115.313 115.700 0.034 0.000 2.406 142 S HA -0.074 4.401 4.470 0.010 0.000 0.228 142 S C 0.893 175.508 174.600 0.025 0.000 1.020 142 S CA 0.527 58.742 58.200 0.025 0.000 0.965 142 S CB -0.597 62.616 63.200 0.023 0.000 0.798 142 S HN 0.784 nan 8.310 nan 0.000 0.488 143 T N 1.705 116.279 114.554 0.032 0.000 2.832 143 T HA 0.553 4.908 4.350 0.010 0.000 0.296 143 T C -2.742 171.978 174.700 0.033 0.000 0.968 143 T CA -1.918 60.200 62.100 0.030 0.000 1.107 143 T CB 0.464 69.351 68.868 0.033 0.000 0.916 143 T HN 0.040 nan 8.240 nan 0.000 0.517 144 P HA 0.048 nan 4.420 nan 0.000 0.268 144 P C 0.126 177.447 177.300 0.034 0.000 1.189 144 P CA -0.062 63.052 63.100 0.024 0.000 0.771 144 P CB 0.285 31.995 31.700 0.016 0.000 0.822 145 S N 2.979 118.702 115.700 0.039 0.000 2.525 145 S HA 0.117 4.593 4.470 0.010 0.000 0.285 145 S C -1.358 173.262 174.600 0.034 0.000 1.283 145 S CA -1.025 57.208 58.200 0.054 0.000 1.072 145 S CB -0.222 63.028 63.200 0.084 0.000 0.867 145 S HN 0.240 nan 8.310 nan 0.000 0.492 146 P HA 0.050 nan 4.420 nan 0.000 0.226 146 P C 0.779 178.062 177.300 -0.029 0.000 1.153 146 P CA 0.723 63.827 63.100 0.006 0.000 0.777 146 P CB 0.080 31.788 31.700 0.014 0.000 0.794 147 L N -1.227 119.959 121.223 -0.062 0.000 2.591 147 L HA 0.103 4.449 4.340 0.010 0.000 0.228 147 L C 0.798 177.650 176.870 -0.030 0.000 1.133 147 L CA -0.001 54.742 54.840 -0.163 0.000 0.880 147 L CB -0.496 41.243 42.059 -0.533 0.000 1.033 147 L HN -0.095 nan 8.230 nan 0.000 0.450 148 D N 0.775 121.184 120.400 0.015 0.000 2.382 148 D HA 0.212 4.858 4.640 0.010 0.000 0.259 148 D C 1.133 177.403 176.300 -0.050 0.000 1.224 148 D CA 1.288 55.289 54.000 0.003 0.000 0.894 148 D CB 1.085 41.888 40.800 0.005 0.000 1.127 148 D HN 0.296 nan 8.370 nan 0.000 0.487 149 G N 2.500 111.234 108.800 -0.111 0.000 2.195 149 G HA2 -0.225 3.740 3.960 0.010 0.000 0.224 149 G HA3 -0.225 3.740 3.960 0.010 0.000 0.224 149 G C 0.539 175.322 174.900 -0.195 0.000 0.990 149 G CA 0.424 45.433 45.100 -0.152 0.000 0.639 149 G HN 0.805 nan 8.290 nan 0.000 0.514 150 T N -0.999 113.448 114.554 -0.180 0.000 2.934 150 T HA 0.762 5.118 4.350 0.010 0.000 0.283 150 T C 0.198 174.736 174.700 -0.270 0.000 1.005 150 T CA -0.732 61.287 62.100 -0.135 0.000 1.041 150 T CB 1.837 70.646 68.868 -0.099 0.000 1.042 150 T HN 0.263 nan 8.240 nan 0.000 0.505 151 F N 0.464 120.399 119.950 -0.025 0.000 2.410 151 F HA 0.703 5.234 4.527 0.008 0.000 0.324 151 F C 0.961 176.713 175.800 -0.080 0.000 1.093 151 F CA -0.592 57.390 58.000 -0.030 0.000 1.028 151 F CB 1.380 40.363 39.000 -0.028 0.000 1.309 151 F HN 1.111 nan 8.300 nan 0.000 0.499 152 C N -0.188 119.168 119.300 0.092 0.000 3.288 152 C HA 0.926 5.392 4.460 0.010 0.000 0.318 152 C C -1.198 173.822 174.990 0.050 0.000 1.356 152 C CA -1.123 57.821 59.018 -0.124 0.000 1.359 152 C CB 1.145 28.446 27.740 -0.731 0.000 1.688 152 C HN 0.823 nan 8.230 nan 0.000 0.467 153 V N 0.980 121.028 119.914 0.222 0.000 3.000 153 V HA 0.509 4.634 4.120 0.010 0.000 0.300 153 V C -1.752 174.684 176.094 0.570 0.000 1.251 153 V CA 0.142 62.678 62.300 0.393 0.000 0.972 153 V CB 1.920 33.959 31.823 0.361 0.000 1.065 153 V HN 1.125 nan 8.190 nan 0.000 0.431 154 D N 2.938 123.633 120.400 0.491 0.000 2.280 154 D HA 0.273 4.919 4.640 0.010 0.000 0.243 154 D C 1.208 177.646 176.300 0.230 0.000 1.129 154 D CA 0.585 54.772 54.000 0.312 0.000 0.848 154 D CB 2.087 43.004 40.800 0.194 0.000 1.107 154 D HN 0.682 nan 8.370 nan 0.000 0.471 155 S N 3.423 119.231 115.700 0.181 0.000 2.481 155 S HA -0.091 4.385 4.470 0.010 0.000 0.231 155 S C 2.098 176.720 174.600 0.036 0.000 0.996 155 S CA 0.181 58.466 58.200 0.142 0.000 0.942 155 S CB -0.224 63.124 63.200 0.247 0.000 0.768 155 S HN 0.621 nan 8.310 nan 0.000 0.520 156 I N 2.087 122.643 120.570 -0.024 0.000 2.179 156 I HA -0.159 4.017 4.170 0.010 0.000 0.242 156 I C 3.080 179.088 176.117 -0.182 0.000 1.088 156 I CA 1.226 62.471 61.300 -0.091 0.000 1.357 156 I CB -0.701 37.181 38.000 -0.197 0.000 1.051 156 I HN 0.427 nan 8.210 nan 0.000 0.409 157 A N 0.785 123.516 122.820 -0.149 0.000 1.902 157 A HA -0.191 4.135 4.320 0.010 0.000 0.217 157 A C 2.550 179.761 177.584 -0.623 0.000 1.181 157 A CA 1.922 53.849 52.037 -0.183 0.000 0.623 157 A CB -0.872 18.205 19.000 0.128 0.000 0.818 157 A HN 0.444 nan 8.150 nan 0.000 0.443 158 A N -0.346 121.885 122.820 -0.982 0.000 1.865 158 A HA -0.093 4.233 4.320 0.010 0.000 0.217 158 A C 2.088 179.182 177.584 -0.816 0.000 1.191 158 A CA 1.717 52.761 52.037 -1.655 0.000 0.623 158 A CB -0.558 17.975 19.000 -0.777 0.000 0.826 158 A HN 0.401 nan 8.150 nan 0.000 0.444 159 L N -0.432 120.588 121.223 -0.337 0.000 2.093 159 L HA -0.129 4.216 4.340 0.010 0.000 0.208 159 L C 2.352 179.186 176.870 -0.061 0.000 1.085 159 L CA 1.905 56.698 54.840 -0.078 0.000 0.755 159 L CB -1.180 40.927 42.059 0.079 0.000 0.904 159 L HN 0.475 nan 8.230 nan 0.000 0.435 160 K N -0.310 119.993 120.400 -0.162 0.000 2.152 160 K HA -0.155 4.171 4.320 0.010 0.000 0.206 160 K C 2.124 178.652 176.600 -0.119 0.000 1.048 160 K CA 1.401 57.600 56.287 -0.146 0.000 0.933 160 K CB -0.044 32.279 32.500 -0.296 0.000 0.721 160 K HN 0.279 nan 8.250 nan 0.000 0.447 161 A N 1.292 123.962 122.820 -0.250 0.000 1.872 161 A HA -0.076 4.249 4.320 0.010 0.000 0.214 161 A C 2.086 179.614 177.584 -0.093 0.000 1.187 161 A CA 1.006 52.935 52.037 -0.179 0.000 0.614 161 A CB -0.515 18.276 19.000 -0.349 0.000 0.826 161 A HN 0.127 nan 8.150 nan 0.000 0.442 162 L N -0.795 120.348 121.223 -0.133 0.000 2.141 162 L HA -0.159 4.187 4.340 0.010 0.000 0.209 162 L C 2.639 179.577 176.870 0.113 0.000 1.094 162 L CA 1.673 56.512 54.840 -0.002 0.000 0.763 162 L CB -0.486 41.590 42.059 0.027 0.000 0.908 162 L HN 0.611 nan 8.230 nan 0.000 0.437 163 E N 0.053 120.342 120.200 0.149 0.000 2.006 163 E HA -0.155 4.201 4.350 0.010 0.000 0.192 163 E C 0.657 177.335 176.600 0.130 0.000 0.993 163 E CA 0.749 57.267 56.400 0.197 0.000 0.808 163 E CB 0.300 30.106 29.700 0.178 0.000 0.764 163 E HN 0.287 nan 8.360 nan 0.000 0.449 164 Q N 0.664 120.518 119.800 0.091 0.000 2.681 164 Q HA 0.415 4.760 4.340 0.010 0.000 0.222 164 Q C -0.883 175.152 176.000 0.057 0.000 1.258 164 Q CA -0.134 55.712 55.803 0.071 0.000 1.014 164 Q CB 1.249 30.025 28.738 0.063 0.000 1.384 164 Q HN 0.242 nan 8.270 nan 0.000 0.570 176 S N 0.308 115.843 115.700 -0.275 0.000 2.525 176 S HA 0.447 4.923 4.470 0.010 0.000 0.278 176 S C -0.176 174.201 174.600 -0.372 0.000 1.234 176 S CA -0.267 57.824 58.200 -0.182 0.000 1.058 176 S CB 0.397 63.536 63.200 -0.101 0.000 0.983 176 S HN 0.222 nan 8.310 nan 0.000 0.495 177 Y N 2.423 122.742 120.300 0.032 0.000 2.696 177 Y HA 0.247 4.805 4.550 0.013 0.000 0.260 177 Y C 1.306 177.315 175.900 0.181 0.000 1.165 177 Y CA -0.428 57.717 58.100 0.074 0.000 1.189 177 Y CB 0.012 38.497 38.460 0.042 0.000 1.180 177 Y HN 0.722 nan 8.280 nan 0.000 0.538 178 S N -0.402 115.422 115.700 0.206 0.000 2.566 178 S HA -0.044 4.431 4.470 0.010 0.000 0.280 178 S C 1.319 175.926 174.600 0.012 0.000 1.343 178 S CA -0.503 57.813 58.200 0.194 0.000 1.036 178 S CB 0.994 64.239 63.200 0.076 0.000 0.866 178 S HN 0.413 nan 8.310 nan 0.000 0.526 179 L N 3.409 124.436 121.223 -0.327 0.000 1.989 179 L HA 0.086 4.432 4.340 0.010 0.000 0.211 179 L C 2.514 179.262 176.870 -0.203 0.000 1.071 179 L CA 2.590 57.099 54.840 -0.552 0.000 0.749 179 L CB -1.554 40.094 42.059 -0.686 0.000 0.890 179 L HN 1.004 nan 8.230 nan 0.000 0.431 180 G N -1.729 106.977 108.800 -0.157 0.000 2.476 180 G HA2 -0.301 3.665 3.960 0.010 0.000 0.218 180 G HA3 -0.301 3.665 3.960 0.010 0.000 0.218 180 G C 1.587 176.479 174.900 -0.012 0.000 1.164 180 G CA 1.052 46.107 45.100 -0.074 0.000 0.768 180 G HN 0.501 nan 8.290 nan 0.000 0.560 181 S N 0.584 116.258 115.700 -0.044 0.000 2.370 181 S HA -0.076 4.399 4.470 0.010 0.000 0.226 181 S C 2.280 176.822 174.600 -0.096 0.000 1.033 181 S CA 1.174 59.332 58.200 -0.071 0.000 1.011 181 S CB -0.226 62.916 63.200 -0.096 0.000 0.852 181 S HN 0.411 nan 8.310 nan 0.000 0.457 182 I N -0.123 120.394 120.570 -0.087 0.000 2.202 182 I HA -0.173 4.002 4.170 0.010 0.000 0.242 182 I C 2.253 178.295 176.117 -0.126 0.000 1.091 182 I CA 1.325 62.548 61.300 -0.128 0.000 1.368 182 I CB -0.441 37.525 38.000 -0.058 0.000 1.058 182 I HN 0.227 nan 8.210 nan 0.000 0.410 183 Y N 1.699 121.921 120.300 -0.131 0.000 2.114 183 Y HA -0.380 4.176 4.550 0.009 0.000 0.282 183 Y C 3.011 178.900 175.900 -0.018 0.000 1.165 183 Y CA 2.472 60.548 58.100 -0.039 0.000 1.148 183 Y CB -0.487 37.981 38.460 0.013 0.000 0.972 183 Y HN 0.290 nan 8.280 nan 0.000 0.504 184 T N -1.138 113.481 114.554 0.109 0.000 2.985 184 T HA -0.088 4.268 4.350 0.010 0.000 0.266 184 T C 2.030 176.711 174.700 -0.032 0.000 1.076 184 T CA 1.030 63.168 62.100 0.063 0.000 1.135 184 T CB -0.309 68.609 68.868 0.083 0.000 0.890 184 T HN 0.342 nan 8.240 nan 0.000 0.480 185 R N 0.214 120.641 120.500 -0.122 0.000 2.081 185 R HA 0.099 4.445 4.340 0.010 0.000 0.235 185 R C 2.516 178.733 176.300 -0.137 0.000 1.131 185 R CA 1.371 57.380 56.100 -0.151 0.000 0.960 185 R CB -0.497 29.672 30.300 -0.219 0.000 0.856 185 R HN 0.440 nan 8.270 nan 0.000 0.436 186 L N -1.220 119.745 121.223 -0.431 0.000 2.044 186 L HA -0.152 4.194 4.340 0.010 0.000 0.205 186 L C 1.432 177.897 176.870 -0.674 0.000 1.075 186 L CA 1.511 55.854 54.840 -0.830 0.000 0.747 186 L CB -0.223 40.924 42.059 -1.520 0.000 0.903 186 L HN 0.256 nan 8.230 nan 0.000 0.435 187 Y N -3.656 116.514 120.300 -0.216 0.000 2.481 187 Y HA 0.032 4.588 4.550 0.010 0.000 0.247 187 Y C -0.057 175.846 175.900 0.005 0.000 1.151 187 Y CA -0.896 57.058 58.100 -0.244 0.000 1.238 187 Y CB 0.531 38.674 38.460 -0.529 0.000 1.179 187 Y HN 0.064 nan 8.280 nan 0.000 0.524 188 W N 1.615 122.863 121.300 -0.087 0.000 5.271 188 W HA -0.241 4.424 4.660 0.009 0.000 0.364 188 W C -0.490 176.032 176.519 0.004 0.000 1.342 188 W CA -0.078 57.243 57.345 -0.040 0.000 0.899 188 W CB -2.504 26.940 29.460 -0.026 0.000 2.450 188 W HN 0.229 nan 8.180 nan 0.000 1.508 189 Q N -0.675 119.256 119.800 0.219 0.000 2.389 189 Q HA 0.757 5.103 4.340 0.010 0.000 0.277 189 Q C -0.023 176.148 176.000 0.285 0.000 1.082 189 Q CA -0.594 55.337 55.803 0.214 0.000 0.810 189 Q CB 2.413 31.278 28.738 0.213 0.000 1.374 189 Q HN 0.053 nan 8.270 nan 0.000 0.422 190 A N 2.784 125.724 122.820 0.200 0.000 2.401 190 A HA 0.512 4.838 4.320 0.010 0.000 0.259 190 A C -2.128 175.528 177.584 0.120 0.000 1.103 190 A CA -0.928 51.197 52.037 0.147 0.000 0.789 190 A CB -0.297 18.739 19.000 0.059 0.000 1.035 190 A HN 0.382 nan 8.150 nan 0.000 0.491 191 P HA 0.256 nan 4.420 nan 0.000 0.272 191 P C -0.023 177.131 177.300 -0.243 0.000 1.230 191 P CA 0.032 62.847 63.100 -0.475 0.000 0.788 191 P CB 0.673 31.976 31.700 -0.662 0.000 0.949 192 T N -2.751 111.656 114.554 -0.245 0.000 2.929 192 T HA 0.324 4.680 4.350 0.010 0.000 0.284 192 T C -0.155 174.459 174.700 -0.143 0.000 1.014 192 T CA -0.576 61.440 62.100 -0.140 0.000 1.051 192 T CB 0.197 69.012 68.868 -0.088 0.000 1.028 192 T HN 0.444 nan 8.240 nan 0.000 0.485 193 D N 0.452 120.796 120.400 -0.093 0.000 2.723 193 D HA -0.134 4.511 4.640 0.010 0.000 0.236 193 D C -0.282 175.959 176.300 -0.098 0.000 1.138 193 D CA 0.678 54.634 54.000 -0.073 0.000 0.676 193 D CB -1.871 38.890 40.800 -0.064 0.000 1.069 193 D HN 0.635 nan 8.370 nan 0.000 0.430 194 S N 0.073 115.702 115.700 -0.119 0.000 2.552 194 S HA -0.010 4.465 4.470 0.010 0.000 0.289 194 S C 0.968 175.510 174.600 -0.096 0.000 1.304 194 S CA 0.091 58.164 58.200 -0.211 0.000 1.063 194 S CB 0.447 63.533 63.200 -0.190 0.000 0.848 194 S HN 0.347 nan 8.310 nan 0.000 0.499 195 H N -1.044 117.994 119.070 -0.055 0.000 2.903 195 H HA -0.138 4.424 4.556 0.009 0.000 0.285 195 H C 0.432 175.747 175.328 -0.023 0.000 1.231 195 H CA 1.116 57.142 56.048 -0.036 0.000 1.135 195 H CB -2.454 27.287 29.762 -0.035 0.000 1.328 195 H HN 0.765 nan 8.280 nan 0.000 0.388 196 T N -3.748 110.819 114.554 0.021 0.000 2.856 196 T HA 0.779 5.134 4.350 0.010 0.000 0.283 196 T C 1.312 176.014 174.700 0.003 0.000 1.008 196 T CA -0.212 61.899 62.100 0.018 0.000 0.997 196 T CB 2.492 71.360 68.868 0.001 0.000 0.992 196 T HN 0.223 nan 8.240 nan 0.000 0.454 197 A N 1.549 124.382 122.820 0.021 0.000 1.877 197 A HA -0.050 4.275 4.320 0.010 0.000 0.216 197 A C 2.182 179.774 177.584 0.013 0.000 1.186 197 A CA 1.862 53.916 52.037 0.028 0.000 0.620 197 A CB -1.012 18.013 19.000 0.041 0.000 0.822 197 A HN 1.020 nan 8.150 nan 0.000 0.443 198 E N -0.681 119.520 120.200 0.002 0.000 2.106 198 E HA -0.065 4.290 4.350 0.010 0.000 0.192 198 E C 2.053 178.638 176.600 -0.025 0.000 0.984 198 E CA 0.898 57.296 56.400 -0.003 0.000 0.806 198 E CB -0.408 29.289 29.700 -0.006 0.000 0.750 198 E HN 0.502 nan 8.360 nan 0.000 0.458 199 G N 0.870 109.644 108.800 -0.043 0.000 2.421 199 G HA2 -0.270 3.696 3.960 0.010 0.000 0.216 199 G HA3 -0.270 3.696 3.960 0.010 0.000 0.216 199 G C 1.192 176.025 174.900 -0.111 0.000 1.171 199 G CA 1.056 46.107 45.100 -0.080 0.000 0.775 199 G HN 0.238 nan 8.290 nan 0.000 0.543 200 D N 0.092 120.432 120.400 -0.100 0.000 2.144 200 D HA -0.065 4.580 4.640 0.010 0.000 0.200 200 D C 2.712 178.977 176.300 -0.059 0.000 0.978 200 D CA 0.422 54.353 54.000 -0.116 0.000 0.833 200 D CB -0.388 40.350 40.800 -0.103 0.000 0.961 200 D HN 0.174 nan 8.370 nan 0.000 0.470 201 V N 0.954 120.862 119.914 -0.009 0.000 2.343 201 V HA -0.211 3.915 4.120 0.010 0.000 0.247 201 V C 2.579 178.649 176.094 -0.041 0.000 1.051 201 V CA 1.142 63.463 62.300 0.034 0.000 1.036 201 V CB -0.344 31.526 31.823 0.079 0.000 0.654 201 V HN 0.211 nan 8.190 nan 0.000 0.451 202 L N -0.652 120.532 121.223 -0.065 0.000 2.046 202 L HA -0.172 4.174 4.340 0.010 0.000 0.208 202 L C 2.593 179.400 176.870 -0.105 0.000 1.077 202 L CA 1.973 56.758 54.840 -0.092 0.000 0.747 202 L CB -0.931 41.080 42.059 -0.079 0.000 0.896 202 L HN 0.354 nan 8.230 nan 0.000 0.432 203 T N 0.172 114.643 114.554 -0.139 0.000 2.746 203 T HA -0.192 4.163 4.350 0.010 0.000 0.267 203 T C 1.799 176.494 174.700 -0.008 0.000 1.039 203 T CA 1.292 63.295 62.100 -0.163 0.000 1.142 203 T CB -0.226 68.439 68.868 -0.339 0.000 0.866 203 T HN 0.111 nan 8.240 nan 0.000 0.444 204 L N 1.141 122.343 121.223 -0.035 0.000 2.056 204 L HA 0.090 4.435 4.340 0.010 0.000 0.207 204 L C 2.160 178.983 176.870 -0.079 0.000 1.078 204 L CA 1.368 56.225 54.840 0.029 0.000 0.749 204 L CB -0.992 41.137 42.059 0.116 0.000 0.901 204 L HN 0.161 nan 8.230 nan 0.000 0.433 205 L N -0.683 120.340 121.223 -0.334 0.000 1.990 205 L HA -0.251 4.095 4.340 0.010 0.000 0.213 205 L C 2.514 179.269 176.870 -0.191 0.000 1.072 205 L CA 2.368 56.843 54.840 -0.607 0.000 0.755 205 L CB -1.134 40.584 42.059 -0.568 0.000 0.889 205 L HN 0.348 nan 8.230 nan 0.000 0.432 206 S N -0.349 115.328 115.700 -0.039 0.000 2.370 206 S HA -0.186 4.290 4.470 0.010 0.000 0.226 206 S C 1.963 176.727 174.600 0.273 0.000 1.033 206 S CA 1.903 60.153 58.200 0.082 0.000 1.011 206 S CB -0.578 62.694 63.200 0.120 0.000 0.852 206 S HN 0.515 nan 8.310 nan 0.000 0.457 207 I N 0.793 121.543 120.570 0.300 0.000 2.252 207 I HA -0.184 3.992 4.170 0.010 0.000 0.245 207 I C 2.094 178.382 176.117 0.285 0.000 1.102 207 I CA 0.780 62.253 61.300 0.289 0.000 1.385 207 I CB -0.363 37.756 38.000 0.199 0.000 1.064 207 I HN 0.334 nan 8.210 nan 0.000 0.414 208 C N 0.061 119.495 119.300 0.225 0.000 2.456 208 C HA -0.081 4.385 4.460 0.010 0.000 0.279 208 C C 2.486 177.620 174.990 0.240 0.000 1.427 208 C CA 0.428 59.604 59.018 0.263 0.000 1.778 208 C CB -1.163 26.787 27.740 0.350 0.000 1.842 208 C HN 0.507 nan 8.230 nan 0.000 0.531 209 Q N -1.214 118.706 119.800 0.200 0.000 2.444 209 Q HA -0.108 4.238 4.340 0.010 0.000 0.206 209 Q C 1.715 177.861 176.000 0.242 0.000 0.948 209 Q CA 0.339 56.247 55.803 0.175 0.000 0.946 209 Q CB -0.034 28.767 28.738 0.105 0.000 1.027 209 Q HN 0.840 nan 8.270 nan 0.000 0.513 210 W N 1.976 123.346 121.300 0.117 0.000 2.354 210 W HA -0.132 4.532 4.660 0.008 0.000 0.315 210 W C 0.184 176.730 176.519 0.045 0.000 1.206 210 W CA 1.240 58.638 57.345 0.089 0.000 1.290 210 W CB 0.410 29.886 29.460 0.028 0.000 1.152 210 W HN -0.289 nan 8.180 nan 0.000 0.489 211 K N 0.267 120.587 120.400 -0.134 0.000 2.842 211 K HA 0.140 4.466 4.320 0.010 0.000 0.176 211 K C -2.062 174.498 176.600 -0.066 0.000 1.080 211 K CA -1.274 54.833 56.287 -0.299 0.000 0.954 211 K CB 1.810 33.953 32.500 -0.595 0.000 1.203 211 K HN -0.052 nan 8.250 nan 0.000 0.611 212 P HA -0.157 nan 4.420 nan 0.000 0.217 212 P C 0.936 178.267 177.300 0.052 0.000 1.151 212 P CA 1.231 64.371 63.100 0.066 0.000 0.828 212 P CB 0.507 32.249 31.700 0.071 0.000 0.788 213 Q N 0.202 120.010 119.800 0.014 0.000 2.079 213 Q HA -0.031 4.315 4.340 0.010 0.000 0.200 213 Q C 2.470 178.485 176.000 0.026 0.000 0.974 213 Q CA 1.999 57.811 55.803 0.014 0.000 0.840 213 Q CB -1.110 27.626 28.738 -0.004 0.000 0.898 213 Q HN 0.194 nan 8.270 nan 0.000 0.430 214 A N 0.676 123.501 122.820 0.007 0.000 1.969 214 A HA -0.127 4.199 4.320 0.010 0.000 0.218 214 A C 1.919 179.568 177.584 0.107 0.000 1.169 214 A CA 0.889 52.947 52.037 0.034 0.000 0.635 214 A CB -0.584 18.396 19.000 -0.032 0.000 0.810 214 A HN 0.399 nan 8.150 nan 0.000 0.445 215 L N -0.479 120.807 121.223 0.104 0.000 2.027 215 L HA -0.068 4.278 4.340 0.010 0.000 0.206 215 L C 2.320 179.321 176.870 0.218 0.000 1.074 215 L CA 1.677 56.622 54.840 0.175 0.000 0.745 215 L CB -0.748 41.414 42.059 0.173 0.000 0.898 215 L HN 0.428 nan 8.230 nan 0.000 0.433 216 L N -0.173 121.130 121.223 0.134 0.000 2.046 216 L HA -0.287 4.059 4.340 0.010 0.000 0.208 216 L C 2.737 179.629 176.870 0.035 0.000 1.077 216 L CA 1.636 56.517 54.840 0.069 0.000 0.747 216 L CB -0.334 41.737 42.059 0.019 0.000 0.896 216 L HN 0.439 nan 8.230 nan 0.000 0.432 217 Q N -0.847 118.993 119.800 0.067 0.000 2.084 217 Q HA -0.277 4.068 4.340 0.010 0.000 0.202 217 Q C 2.129 178.201 176.000 0.119 0.000 0.978 217 Q CA 2.037 57.872 55.803 0.053 0.000 0.844 217 Q CB -0.301 28.481 28.738 0.073 0.000 0.898 217 Q HN 0.522 nan 8.270 nan 0.000 0.426 218 W N -0.256 121.085 121.300 0.068 0.000 2.381 218 W HA -0.154 4.508 4.660 0.004 0.000 0.301 218 W C 1.815 178.455 176.519 0.201 0.000 1.205 218 W CA 1.456 58.909 57.345 0.180 0.000 1.285 218 W CB -0.182 29.355 29.460 0.129 0.000 1.133 218 W HN -0.027 nan 8.180 nan 0.000 0.521 219 V N 0.938 121.051 119.914 0.330 0.000 2.295 219 V HA -0.332 3.793 4.120 0.010 0.000 0.246 219 V C 2.017 178.043 176.094 -0.113 0.000 1.049 219 V CA 2.381 64.762 62.300 0.135 0.000 1.024 219 V CB -1.013 30.898 31.823 0.146 0.000 0.648 219 V HN 0.063 nan 8.190 nan 0.000 0.447 220 D N -0.053 120.234 120.400 -0.189 0.000 2.158 220 D HA -0.184 4.462 4.640 0.010 0.000 0.197 220 D C 2.222 178.441 176.300 -0.134 0.000 0.995 220 D CA 1.463 55.242 54.000 -0.369 0.000 0.846 220 D CB -0.147 40.238 40.800 -0.691 0.000 0.941 220 D HN 0.586 nan 8.370 nan 0.000 0.456 221 E N -1.118 118.944 120.200 -0.230 0.000 2.230 221 E HA -0.065 4.291 4.350 0.010 0.000 0.192 221 E C 1.131 177.307 176.600 -0.707 0.000 0.987 221 E CA 0.602 56.751 56.400 -0.418 0.000 0.841 221 E CB 0.132 29.518 29.700 -0.523 0.000 0.783 221 E HN 0.462 nan 8.360 nan 0.000 0.481 222 H N -0.895 117.874 119.070 -0.501 0.000 2.986 222 H HA 0.345 4.907 4.556 0.009 0.000 0.267 222 H C 0.054 175.194 175.328 -0.313 0.000 1.072 222 H CA 0.077 55.782 56.048 -0.573 0.000 1.202 222 H CB 0.785 29.760 29.762 -1.312 0.000 1.535 222 H HN 0.011 nan 8.280 nan 0.000 0.522 223 A N 2.133 124.875 122.820 -0.131 0.000 2.561 223 A HA 0.233 4.559 4.320 0.010 0.000 0.234 223 A C 0.574 178.230 177.584 0.119 0.000 1.055 223 A CA 0.062 52.105 52.037 0.010 0.000 0.756 223 A CB -0.071 18.889 19.000 -0.067 0.000 0.986 223 A HN 0.619 nan 8.150 nan 0.000 0.505 224 R N 1.579 122.198 120.500 0.198 0.000 2.807 224 R HA 0.686 5.032 4.340 0.010 0.000 0.276 224 R C -3.285 173.115 176.300 0.167 0.000 0.979 224 R CA -2.176 54.041 56.100 0.194 0.000 0.928 224 R CB 1.029 31.373 30.300 0.072 0.000 1.191 224 R HN 0.324 nan 8.270 nan 0.000 0.471 225 P HA -0.019 nan 4.420 nan 0.000 0.267 225 P C -0.331 176.873 177.300 -0.161 0.000 1.205 225 P CA -0.144 62.787 63.100 -0.281 0.000 0.765 225 P CB 0.199 31.733 31.700 -0.277 0.000 0.828 226 F N 3.423 123.199 119.950 -0.291 0.000 2.216 226 F HA -0.218 4.316 4.527 0.012 0.000 0.300 226 F C 2.011 177.714 175.800 -0.163 0.000 1.085 226 F CA 2.100 59.959 58.000 -0.236 0.000 1.326 226 F CB -0.338 38.520 39.000 -0.237 0.000 1.027 226 F HN 0.269 nan 8.300 nan 0.000 0.497 227 S N -1.495 114.144 115.700 -0.102 0.000 2.547 227 S HA -0.159 4.317 4.470 0.010 0.000 0.235 227 S C 1.752 176.248 174.600 -0.173 0.000 0.980 227 S CA 1.042 59.168 58.200 -0.123 0.000 0.941 227 S CB -1.388 61.769 63.200 -0.071 0.000 0.763 227 S HN 0.569 nan 8.310 nan 0.000 0.532 228 T N -0.968 113.470 114.554 -0.193 0.000 3.107 228 T HA 0.267 4.623 4.350 0.010 0.000 0.249 228 T C 0.411 174.994 174.700 -0.195 0.000 1.096 228 T CA -0.274 61.733 62.100 -0.155 0.000 1.012 228 T CB -0.434 68.372 68.868 -0.104 0.000 0.977 228 T HN 0.162 nan 8.240 nan 0.000 0.527 229 V N 2.794 122.506 119.914 -0.337 0.000 2.470 229 V HA 0.222 4.348 4.120 0.010 0.000 0.276 229 V C 0.512 176.444 176.094 -0.270 0.000 1.040 229 V CA -0.733 61.358 62.300 -0.347 0.000 1.008 229 V CB 0.363 31.807 31.823 -0.632 0.000 0.990 229 V HN 0.406 nan 8.190 nan 0.000 0.477 230 K N 6.819 127.124 120.400 -0.159 0.000 2.326 230 K HA 0.271 4.597 4.320 0.010 0.000 0.275 230 K C -2.293 174.230 176.600 -0.129 0.000 1.018 230 K CA -1.317 54.897 56.287 -0.122 0.000 0.962 230 K CB 0.551 33.007 32.500 -0.074 0.000 0.953 230 K HN 0.426 nan 8.250 nan 0.000 0.475 231 P HA -0.047 nan 4.420 nan 0.000 0.272 231 P C 0.346 177.567 177.300 -0.131 0.000 1.223 231 P CA -0.028 62.977 63.100 -0.159 0.000 0.784 231 P CB 0.643 32.236 31.700 -0.179 0.000 0.923 232 M N 2.743 122.243 119.600 -0.166 0.000 2.117 232 M HA -0.110 4.375 4.480 0.010 0.000 0.262 232 M C -0.115 176.214 176.300 0.048 0.000 1.065 232 M CA 1.860 57.121 55.300 -0.065 0.000 1.114 232 M CB -0.080 32.479 32.600 -0.068 0.000 1.361 232 M HN 0.464 nan 8.290 nan 0.000 0.408 233 Y N -2.856 117.405 120.300 -0.064 0.000 2.670 233 Y HA 0.743 5.297 4.550 0.007 0.000 0.334 233 Y C -0.397 175.475 175.900 -0.048 0.000 1.185 233 Y CA -1.233 56.837 58.100 -0.049 0.000 1.053 233 Y CB 0.268 38.701 38.460 -0.046 0.000 1.298 233 Y HN -0.071 nan 8.280 nan 0.000 0.459 234 G N 0.000 108.884 108.800 0.140 0.000 5.446 234 G HA2 0.000 3.966 3.960 0.010 0.000 0.244 234 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 234 G CA 0.000 45.124 45.100 0.040 0.000 0.502 234 G HN 0.000 nan 8.290 nan 0.000 0.925