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 3m0g_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLSERLKEVQ DAVETAXAAA IGRLPAGDLR DAXAYAAQGG KRLRAFLAIE DATA SEQUENCE SAAIHGISXA QAXPAALAVE ALHAYSLVHD DXPCXDNDDL RRGLPTVHKK DATA SEQUENCE WDDATAVLAG DALQTLAFEL CTDPVLGSAE NRVALVAALA QASGAEGXVY DATA SEQUENCE GQALDIAAET AAVPLTLDEI IRLQAGKTGA LISFAAQAGA ILAGADRGPL DATA SEQUENCE TAYATALGLA FQIADDILXX XXXXXXXXXX XXXXXXXXXA TFVSLLGLAG DATA SEQUENCE AKSRAADLVA EAEAALAPYG EAASTLRACA RYVIE 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.574 174.600 -0.043 0.000 1.055 2 S CA 0.000 58.180 58.200 -0.033 0.000 1.107 2 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 3 L N 2.550 123.735 121.223 -0.062 0.000 2.083 3 L HA 0.198 4.538 4.340 0.000 0.000 0.209 3 L C 2.311 179.039 176.870 -0.236 0.000 1.083 3 L CA 2.614 57.391 54.840 -0.106 0.000 0.752 3 L CB -0.675 41.310 42.059 -0.123 0.000 0.899 3 L HN 0.516 nan 8.230 nan 0.000 0.433 4 S N -0.732 114.832 115.700 -0.226 0.000 2.370 4 S HA -0.264 4.206 4.470 0.000 0.000 0.226 4 S C 1.996 176.493 174.600 -0.173 0.000 1.033 4 S CA 1.643 59.698 58.200 -0.242 0.000 1.011 4 S CB -0.301 62.799 63.200 -0.166 0.000 0.852 4 S HN 0.670 nan 8.310 nan 0.000 0.457 5 E N 0.864 121.000 120.200 -0.107 0.000 2.216 5 E HA 0.047 4.397 4.350 0.000 0.000 0.192 5 E C 2.109 178.682 176.600 -0.046 0.000 0.988 5 E CA 0.788 57.149 56.400 -0.066 0.000 0.834 5 E CB -0.266 29.410 29.700 -0.039 0.000 0.772 5 E HN 0.479 nan 8.360 nan 0.000 0.479 6 R N -0.408 120.070 120.500 -0.037 0.000 2.090 6 R HA -0.047 4.293 4.340 0.000 0.000 0.228 6 R C 2.125 178.466 176.300 0.069 0.000 1.110 6 R CA 1.146 57.283 56.100 0.062 0.000 0.973 6 R CB -0.249 30.143 30.300 0.154 0.000 0.869 6 R HN 0.309 nan 8.270 nan 0.000 0.440 7 L N 1.337 122.434 121.223 -0.210 0.000 2.056 7 L HA -0.096 4.244 4.340 0.000 0.000 0.207 7 L C 2.102 178.881 176.870 -0.151 0.000 1.078 7 L CA 1.869 56.468 54.840 -0.401 0.000 0.749 7 L CB -0.418 41.210 42.059 -0.720 0.000 0.901 7 L HN 0.012 nan 8.230 nan 0.000 0.433 8 K N -0.473 119.855 120.400 -0.120 0.000 2.097 8 K HA -0.174 4.146 4.320 0.000 0.000 0.205 8 K C 1.921 178.511 176.600 -0.018 0.000 1.050 8 K CA 1.632 57.882 56.287 -0.061 0.000 0.938 8 K CB -0.041 32.424 32.500 -0.059 0.000 0.718 8 K HN 0.460 nan 8.250 nan 0.000 0.442 9 E N -0.282 119.917 120.200 -0.001 0.000 2.150 9 E HA -0.137 4.213 4.350 0.000 0.000 0.193 9 E C 1.829 178.455 176.600 0.045 0.000 0.985 9 E CA 1.027 57.439 56.400 0.021 0.000 0.814 9 E CB 0.196 29.911 29.700 0.025 0.000 0.752 9 E HN 0.083 nan 8.360 nan 0.000 0.466 10 V N 1.065 121.028 119.914 0.082 0.000 2.453 10 V HA -0.241 3.879 4.120 0.000 0.000 0.247 10 V C 2.127 178.266 176.094 0.075 0.000 1.048 10 V CA 1.639 64.011 62.300 0.119 0.000 1.049 10 V CB -0.340 31.660 31.823 0.294 0.000 0.672 10 V HN 0.224 nan 8.190 nan 0.000 0.457 11 Q N -0.424 119.402 119.800 0.042 0.000 2.119 11 Q HA -0.201 4.140 4.340 0.000 0.000 0.201 11 Q C 2.009 178.023 176.000 0.022 0.000 0.972 11 Q CA 1.711 57.529 55.803 0.026 0.000 0.847 11 Q CB -0.145 28.593 28.738 0.000 0.000 0.903 11 Q HN 0.624 nan 8.270 nan 0.000 0.433 12 D N 0.115 120.525 120.400 0.018 0.000 2.149 12 D HA -0.092 4.548 4.640 0.000 0.000 0.201 12 D C 1.697 178.009 176.300 0.019 0.000 0.972 12 D CA 1.235 55.245 54.000 0.015 0.000 0.835 12 D CB -0.046 40.761 40.800 0.010 0.000 0.966 12 D HN 0.246 nan 8.370 nan 0.000 0.476 13 A N 0.737 123.572 122.820 0.024 0.000 1.929 13 A HA -0.068 4.252 4.320 0.000 0.000 0.216 13 A C 2.524 180.123 177.584 0.025 0.000 1.176 13 A CA 0.770 52.821 52.037 0.023 0.000 0.628 13 A CB -0.609 18.406 19.000 0.025 0.000 0.816 13 A HN 0.106 nan 8.150 nan 0.000 0.444 14 V N 0.049 119.982 119.914 0.032 0.000 2.295 14 V HA -0.253 3.867 4.120 0.000 0.000 0.246 14 V C 2.579 178.690 176.094 0.028 0.000 1.049 14 V CA 2.440 64.760 62.300 0.033 0.000 1.024 14 V CB -0.706 31.143 31.823 0.043 0.000 0.648 14 V HN 0.703 nan 8.190 nan 0.000 0.447 15 E N 0.334 120.550 120.200 0.026 0.000 2.097 15 E HA -0.214 4.136 4.350 0.000 0.000 0.196 15 E C 2.198 178.812 176.600 0.022 0.000 1.000 15 E CA 2.268 58.682 56.400 0.023 0.000 0.804 15 E CB -0.422 29.290 29.700 0.019 0.000 0.740 15 E HN 0.618 nan 8.360 nan 0.000 0.454 16 T N 0.625 115.191 114.554 0.020 0.000 2.770 16 T HA 0.074 4.424 4.350 0.000 0.000 0.263 16 T C 0.932 175.644 174.700 0.019 0.000 1.039 16 T CA 0.780 62.891 62.100 0.019 0.000 1.142 16 T CB -0.422 68.456 68.868 0.016 0.000 0.868 16 T HN 0.360 nan 8.240 nan 0.000 0.435 20 A N 0.626 123.458 122.820 0.020 0.000 1.898 20 A HA 0.323 4.643 4.320 0.000 0.000 0.216 20 A C 2.376 179.969 177.584 0.015 0.000 1.181 20 A CA 2.456 54.503 52.037 0.017 0.000 0.620 20 A CB -0.984 18.025 19.000 0.015 0.000 0.819 20 A HN 1.630 nan 8.150 nan 0.000 0.442 21 A N 0.026 122.855 122.820 0.015 0.000 1.877 21 A HA -0.107 4.213 4.320 0.000 0.000 0.216 21 A C 2.103 179.694 177.584 0.011 0.000 1.186 21 A CA 1.660 53.704 52.037 0.013 0.000 0.620 21 A CB -0.606 18.402 19.000 0.013 0.000 0.822 21 A HN 0.496 nan 8.150 nan 0.000 0.443 22 I N -0.409 120.169 120.570 0.013 0.000 2.439 22 I HA -0.112 4.058 4.170 0.000 0.000 0.251 22 I C 2.593 178.716 176.117 0.011 0.000 1.139 22 I CA 0.838 62.143 61.300 0.010 0.000 1.438 22 I CB -0.484 37.523 38.000 0.012 0.000 1.085 22 I HN 0.384 nan 8.210 nan 0.000 0.427 23 G N 1.862 110.672 108.800 0.016 0.000 2.462 23 G HA2 -0.243 3.717 3.960 0.000 0.000 0.220 23 G HA3 -0.243 3.717 3.960 0.000 0.000 0.220 23 G C 1.663 176.571 174.900 0.013 0.000 1.121 23 G CA 0.531 45.641 45.100 0.017 0.000 0.758 23 G HN 0.491 nan 8.290 nan 0.000 0.559 24 R N -0.183 120.324 120.500 0.011 0.000 2.307 24 R HA 0.261 4.601 4.340 0.000 0.000 0.199 24 R C 0.526 176.830 176.300 0.006 0.000 1.000 24 R CA -0.156 55.949 56.100 0.009 0.000 1.023 24 R CB -0.433 29.872 30.300 0.009 0.000 0.908 24 R HN 0.258 nan 8.270 nan 0.000 0.473 25 L N 1.831 123.057 121.223 0.004 0.000 2.453 25 L HA 0.346 4.686 4.340 0.000 0.000 0.261 25 L C -1.941 174.930 176.870 0.001 0.000 1.179 25 L CA -2.516 52.324 54.840 0.000 0.000 0.813 25 L CB 0.079 42.135 42.059 -0.006 0.000 1.110 25 L HN -0.144 nan 8.230 nan 0.000 0.466 26 P HA 0.056 nan 4.420 nan 0.000 0.268 26 P C -0.674 176.626 177.300 0.001 0.000 1.208 26 P CA -0.166 62.934 63.100 0.001 0.000 0.777 26 P CB 0.534 32.233 31.700 -0.001 0.000 0.875 27 A N 1.728 124.552 122.820 0.007 0.000 2.346 27 A HA 0.660 4.980 4.320 0.000 0.000 0.252 27 A C 0.701 178.290 177.584 0.009 0.000 1.089 27 A CA 0.745 52.789 52.037 0.012 0.000 0.797 27 A CB -0.501 18.510 19.000 0.019 0.000 1.047 27 A HN 0.784 nan 8.150 nan 0.000 0.494 28 G N -0.772 108.037 108.800 0.016 0.000 2.359 28 G HA2 0.148 4.108 3.960 0.000 0.000 0.303 28 G HA3 0.148 4.108 3.960 0.000 0.000 0.303 28 G C -0.123 174.785 174.900 0.015 0.000 1.293 28 G CA 0.125 45.237 45.100 0.019 0.000 0.964 28 G HN 0.496 nan 8.290 nan 0.000 0.531 29 D N -0.580 119.833 120.400 0.022 0.000 2.178 29 D HA -0.113 4.527 4.640 0.000 0.000 0.201 29 D C 2.574 178.730 176.300 -0.239 0.000 0.980 29 D CA 1.461 55.452 54.000 -0.015 0.000 0.842 29 D CB 0.213 41.052 40.800 0.065 0.000 0.948 29 D HN 0.205 nan 8.370 nan 0.000 0.472 30 L N 1.174 122.303 121.223 -0.157 0.000 2.056 30 L HA -0.099 4.241 4.340 0.000 0.000 0.207 30 L C 2.303 179.057 176.870 -0.193 0.000 1.078 30 L CA 1.540 56.266 54.840 -0.189 0.000 0.749 30 L CB -0.306 41.694 42.059 -0.098 0.000 0.901 30 L HN -0.184 nan 8.230 nan 0.000 0.433 31 R N -0.938 119.492 120.500 -0.117 0.000 2.119 31 R HA -0.118 4.222 4.340 0.000 0.000 0.222 31 R C 1.738 177.986 176.300 -0.088 0.000 1.088 31 R CA 1.241 57.294 56.100 -0.079 0.000 0.984 31 R CB -0.147 30.134 30.300 -0.030 0.000 0.884 31 R HN 0.381 nan 8.270 nan 0.000 0.447 32 D N 0.894 121.230 120.400 -0.107 0.000 2.097 32 D HA -0.057 4.583 4.640 0.000 0.000 0.195 32 D C 0.792 176.925 176.300 -0.279 0.000 0.989 32 D CA 1.312 55.287 54.000 -0.043 0.000 0.827 32 D CB -0.367 40.513 40.800 0.133 0.000 0.966 32 D HN 0.333 nan 8.370 nan 0.000 0.456 36 Y N 1.699 122.026 120.300 0.046 0.000 2.181 36 Y HA 0.063 4.613 4.550 0.000 0.000 0.288 36 Y C 2.548 178.503 175.900 0.091 0.000 1.146 36 Y CA 2.537 60.712 58.100 0.124 0.000 1.164 36 Y CB -0.181 38.458 38.460 0.298 0.000 0.982 36 Y HN 0.412 nan 8.280 nan 0.000 0.515 37 A N 0.076 123.003 122.820 0.178 0.000 1.930 37 A HA 0.008 4.328 4.320 0.000 0.000 0.217 37 A C 2.213 179.808 177.584 0.018 0.000 1.175 37 A CA 1.497 53.587 52.037 0.089 0.000 0.627 37 A CB -1.213 17.845 19.000 0.097 0.000 0.815 37 A HN 0.551 nan 8.150 nan 0.000 0.443 38 A N -0.945 121.891 122.820 0.026 0.000 2.218 38 A HA 0.169 4.489 4.320 0.000 0.000 0.209 38 A C 1.215 178.808 177.584 0.015 0.000 1.168 38 A CA 0.442 52.495 52.037 0.027 0.000 0.804 38 A CB -0.307 18.712 19.000 0.033 0.000 0.834 38 A HN 0.650 nan 8.150 nan 0.000 0.482 39 Q N 0.181 119.973 119.800 -0.013 0.000 2.314 39 Q HA 0.427 4.767 4.340 0.000 0.000 0.258 39 Q C 0.694 176.667 176.000 -0.044 0.000 0.954 39 Q CA 0.421 56.208 55.803 -0.027 0.000 0.890 39 Q CB 0.353 29.066 28.738 -0.042 0.000 1.210 39 Q HN 0.960 nan 8.270 nan 0.000 0.410 40 G N 2.233 111.023 108.800 -0.017 0.000 2.598 40 G HA2 0.093 4.053 3.960 0.000 0.000 0.244 40 G HA3 0.093 4.053 3.960 0.000 0.000 0.244 40 G C 0.249 175.157 174.900 0.014 0.000 1.302 40 G CA -0.344 44.750 45.100 -0.010 0.000 0.903 40 G HN 1.911 nan 8.290 nan 0.000 0.575 41 G N -1.792 107.021 108.800 0.021 0.000 2.699 41 G HA2 0.312 4.272 3.960 0.000 0.000 0.686 41 G HA3 0.312 4.272 3.960 0.000 0.000 0.686 41 G C 0.604 175.531 174.900 0.045 0.000 1.301 41 G CA 0.899 46.028 45.100 0.049 0.000 0.816 41 G HN 2.192 nan 8.290 nan 0.000 0.595 42 K N 0.026 120.460 120.400 0.058 0.000 2.366 42 K HA 0.076 4.396 4.320 0.000 0.000 0.198 42 K C 1.335 177.961 176.600 0.044 0.000 1.044 42 K CA 1.094 57.415 56.287 0.057 0.000 0.973 42 K CB 0.009 32.566 32.500 0.095 0.000 0.767 42 K HN 0.746 nan 8.250 nan 0.000 0.475 43 R N -0.032 120.494 120.500 0.043 0.000 3.651 43 R HA -0.179 4.162 4.340 0.000 0.000 0.292 43 R C 0.944 177.288 176.300 0.072 0.000 1.161 43 R CA 0.867 56.995 56.100 0.047 0.000 0.787 43 R CB -2.793 27.546 30.300 0.065 0.000 1.249 43 R HN 0.510 nan 8.270 nan 0.000 0.476 44 L N 0.658 121.907 121.223 0.043 0.000 2.013 44 L HA -0.167 4.173 4.340 0.000 0.000 0.212 44 L C 2.411 179.330 176.870 0.082 0.000 1.073 44 L CA 2.172 57.062 54.840 0.084 0.000 0.753 44 L CB -0.195 41.867 42.059 0.006 0.000 0.890 44 L HN 0.274 nan 8.230 nan 0.000 0.432 45 R N -0.262 120.214 120.500 -0.040 0.000 2.075 45 R HA -0.065 4.275 4.340 0.000 0.000 0.232 45 R C 2.365 178.681 176.300 0.025 0.000 1.126 45 R CA 1.284 57.361 56.100 -0.039 0.000 0.963 45 R CB -0.774 29.461 30.300 -0.108 0.000 0.858 45 R HN 0.578 nan 8.270 nan 0.000 0.435 46 A N 0.912 123.760 122.820 0.047 0.000 1.908 46 A HA -0.219 4.101 4.320 0.000 0.000 0.218 46 A C 1.987 179.622 177.584 0.085 0.000 1.181 46 A CA 1.304 53.378 52.037 0.061 0.000 0.627 46 A CB -0.680 18.363 19.000 0.072 0.000 0.818 46 A HN 0.362 nan 8.150 nan 0.000 0.445 47 F N 0.676 120.618 119.950 -0.014 0.000 2.102 47 F HA -0.140 4.387 4.527 0.000 0.000 0.298 47 F C 1.982 177.774 175.800 -0.013 0.000 1.105 47 F CA 1.595 59.590 58.000 -0.009 0.000 1.239 47 F CB -0.276 38.730 39.000 0.010 0.000 0.991 47 F HN 0.136 nan 8.300 nan 0.000 0.474 48 L N -0.231 121.002 121.223 0.017 0.000 2.042 48 L HA -0.257 4.083 4.340 0.000 0.000 0.210 48 L C 2.759 179.543 176.870 -0.143 0.000 1.076 48 L CA 1.386 56.189 54.840 -0.061 0.000 0.749 48 L CB -1.438 40.642 42.059 0.035 0.000 0.893 48 L HN 0.272 nan 8.230 nan 0.000 0.432 49 A N 0.246 122.995 122.820 -0.119 0.000 1.898 49 A HA -0.152 4.168 4.320 0.000 0.000 0.216 49 A C 2.177 179.658 177.584 -0.171 0.000 1.181 49 A CA 1.380 53.326 52.037 -0.151 0.000 0.620 49 A CB -0.554 18.379 19.000 -0.112 0.000 0.819 49 A HN 0.337 nan 8.150 nan 0.000 0.442 50 I N -0.507 119.956 120.570 -0.179 0.000 2.315 50 I HA -0.166 4.004 4.170 0.000 0.000 0.248 50 I C 2.230 178.188 176.117 -0.266 0.000 1.117 50 I CA 1.084 62.271 61.300 -0.190 0.000 1.404 50 I CB -0.144 37.766 38.000 -0.151 0.000 1.071 50 I HN 0.224 nan 8.210 nan 0.000 0.419 51 E N 0.305 120.262 120.200 -0.406 0.000 2.230 51 E HA -0.080 4.270 4.350 0.000 0.000 0.192 51 E C 2.351 178.766 176.600 -0.308 0.000 0.987 51 E CA 1.260 57.398 56.400 -0.436 0.000 0.841 51 E CB -0.195 29.083 29.700 -0.703 0.000 0.783 51 E HN 0.489 nan 8.360 nan 0.000 0.481 52 S N 0.617 116.163 115.700 -0.257 0.000 2.406 52 S HA 0.017 4.487 4.470 0.000 0.000 0.228 52 S C 2.172 176.698 174.600 -0.123 0.000 1.020 52 S CA 0.885 58.965 58.200 -0.200 0.000 0.965 52 S CB -0.060 63.038 63.200 -0.171 0.000 0.798 52 S HN 0.203 nan 8.310 nan 0.000 0.488 53 A N 2.022 124.760 122.820 -0.138 0.000 1.929 53 A HA 0.425 4.745 4.320 0.000 0.000 0.216 53 A C 2.505 180.049 177.584 -0.066 0.000 1.176 53 A CA 1.415 53.397 52.037 -0.091 0.000 0.628 53 A CB -1.375 17.564 19.000 -0.102 0.000 0.816 53 A HN 0.819 nan 8.150 nan 0.000 0.444 54 A N -0.379 122.370 122.820 -0.118 0.000 1.972 54 A HA -0.046 4.274 4.320 0.000 0.000 0.219 54 A C 1.999 179.505 177.584 -0.131 0.000 1.169 54 A CA 1.454 53.421 52.037 -0.118 0.000 0.635 54 A CB -0.420 18.492 19.000 -0.147 0.000 0.810 54 A HN 0.399 nan 8.150 nan 0.000 0.446 55 I N -0.569 119.892 120.570 -0.182 0.000 2.493 55 I HA -0.146 4.024 4.170 0.000 0.000 0.254 55 I C 1.231 177.173 176.117 -0.292 0.000 1.160 55 I CA 1.481 62.602 61.300 -0.298 0.000 1.445 55 I CB -0.916 36.770 38.000 -0.522 0.000 1.086 55 I HN 0.422 nan 8.210 nan 0.000 0.433 56 H N -0.249 118.734 119.070 -0.145 0.000 2.520 56 H HA 0.326 4.882 4.556 0.000 0.000 0.284 56 H C 1.307 176.603 175.328 -0.054 0.000 1.037 56 H CA 0.587 56.595 56.048 -0.068 0.000 1.168 56 H CB 0.070 29.800 29.762 -0.053 0.000 1.497 56 H HN 0.337 nan 8.280 nan 0.000 0.547 57 G N 0.835 109.634 108.800 -0.002 0.000 2.137 57 G HA2 -0.260 3.700 3.960 0.000 0.000 0.237 57 G HA3 -0.260 3.700 3.960 0.000 0.000 0.237 57 G C -0.013 174.882 174.900 -0.009 0.000 1.002 57 G CA -0.014 45.078 45.100 -0.015 0.000 0.702 57 G HN 0.343 nan 8.290 nan 0.000 0.515 58 I N 2.052 122.615 120.570 -0.013 0.000 2.336 58 I HA 0.393 4.563 4.170 0.000 0.000 0.292 58 I C 1.349 177.443 176.117 -0.039 0.000 0.991 58 I CA -0.269 61.017 61.300 -0.023 0.000 1.227 58 I CB 1.575 39.559 38.000 -0.027 0.000 1.366 58 I HN 0.367 nan 8.210 nan 0.000 0.466 62 Q N 0.441 120.230 119.800 -0.018 0.000 2.230 62 Q HA 0.309 4.649 4.340 0.000 0.000 0.202 62 Q C 1.173 177.157 176.000 -0.026 0.000 0.963 62 Q CA 0.910 56.702 55.803 -0.019 0.000 0.866 62 Q CB -0.015 28.711 28.738 -0.020 0.000 0.931 62 Q HN 0.748 nan 8.270 nan 0.000 0.452 66 A N 0.505 123.338 122.820 0.022 0.000 1.930 66 A HA 0.325 4.645 4.320 0.000 0.000 0.215 66 A C 2.187 179.811 177.584 0.066 0.000 1.176 66 A CA 2.093 54.163 52.037 0.055 0.000 0.632 66 A CB -1.003 17.992 19.000 -0.009 0.000 0.819 66 A HN 0.256 nan 8.150 nan 0.000 0.445 67 A N 0.129 122.961 122.820 0.021 0.000 1.883 67 A HA -0.090 4.230 4.320 0.000 0.000 0.217 67 A C 2.164 179.775 177.584 0.044 0.000 1.186 67 A CA 1.540 53.592 52.037 0.025 0.000 0.624 67 A CB -0.689 18.316 19.000 0.008 0.000 0.822 67 A HN 0.462 nan 8.150 nan 0.000 0.444 68 L N -0.882 120.361 121.223 0.034 0.000 2.012 68 L HA -0.253 4.087 4.340 0.000 0.000 0.210 68 L C 3.151 180.039 176.870 0.030 0.000 1.073 68 L CA 1.303 56.162 54.840 0.031 0.000 0.748 68 L CB -0.711 41.361 42.059 0.022 0.000 0.891 68 L HN 0.482 nan 8.230 nan 0.000 0.431 69 A N -0.607 122.230 122.820 0.028 0.000 1.902 69 A HA -0.198 4.122 4.320 0.000 0.000 0.217 69 A C 2.386 179.959 177.584 -0.019 0.000 1.181 69 A CA 1.969 53.995 52.037 -0.018 0.000 0.623 69 A CB -0.936 18.041 19.000 -0.038 0.000 0.818 69 A HN 0.235 nan 8.150 nan 0.000 0.443 70 V N -0.011 119.952 119.914 0.082 0.000 2.427 70 V HA -0.160 3.960 4.120 0.000 0.000 0.248 70 V C 2.347 178.487 176.094 0.078 0.000 1.051 70 V CA 2.416 64.772 62.300 0.095 0.000 1.048 70 V CB -0.555 31.420 31.823 0.253 0.000 0.666 70 V HN 0.559 nan 8.190 nan 0.000 0.456 71 E N 0.416 120.660 120.200 0.074 0.000 2.110 71 E HA -0.140 4.211 4.350 0.000 0.000 0.193 71 E C 2.272 178.931 176.600 0.099 0.000 0.988 71 E CA 1.446 57.900 56.400 0.090 0.000 0.804 71 E CB -0.532 29.209 29.700 0.067 0.000 0.745 71 E HN 0.683 nan 8.360 nan 0.000 0.458 72 A N 1.754 124.609 122.820 0.059 0.000 1.873 72 A HA -0.132 4.188 4.320 0.000 0.000 0.215 72 A C 2.208 179.847 177.584 0.091 0.000 1.186 72 A CA 0.901 52.968 52.037 0.051 0.000 0.616 72 A CB -0.581 18.427 19.000 0.013 0.000 0.823 72 A HN 0.210 nan 8.150 nan 0.000 0.442 73 L N -0.366 120.902 121.223 0.074 0.000 2.017 73 L HA -0.208 4.132 4.340 0.000 0.000 0.208 73 L C 2.395 179.334 176.870 0.116 0.000 1.073 73 L CA 2.702 57.638 54.840 0.159 0.000 0.745 73 L CB -1.302 40.751 42.059 -0.010 0.000 0.894 73 L HN 0.692 nan 8.230 nan 0.000 0.432 74 H N -0.291 118.768 119.070 -0.018 0.000 2.352 74 H HA -0.152 4.404 4.556 0.000 0.000 0.299 74 H C 1.926 177.215 175.328 -0.066 0.000 1.097 74 H CA 1.635 57.648 56.048 -0.058 0.000 1.311 74 H CB 0.447 30.194 29.762 -0.026 0.000 1.377 74 H HN 0.418 nan 8.280 nan 0.000 0.504 75 A N 0.845 123.644 122.820 -0.035 0.000 1.933 75 A HA -0.215 4.105 4.320 0.000 0.000 0.218 75 A C 2.375 179.908 177.584 -0.085 0.000 1.175 75 A CA 1.428 53.424 52.037 -0.070 0.000 0.628 75 A CB -1.358 17.659 19.000 0.028 0.000 0.814 75 A HN 0.775 nan 8.150 nan 0.000 0.444 76 Y N 1.385 121.609 120.300 -0.127 0.000 2.224 76 Y HA -0.214 4.337 4.550 0.000 0.000 0.289 76 Y C 2.550 178.308 175.900 -0.236 0.000 1.146 76 Y CA 1.972 59.952 58.100 -0.200 0.000 1.182 76 Y CB -0.483 37.859 38.460 -0.196 0.000 0.983 76 Y HN 0.371 nan 8.280 nan 0.000 0.524 77 S N 1.052 116.207 115.700 -0.908 0.000 2.383 77 S HA -0.176 4.294 4.470 0.000 0.000 0.227 77 S C 1.872 176.234 174.600 -0.398 0.000 1.026 77 S CA 1.331 59.014 58.200 -0.862 0.000 0.981 77 S CB -1.051 61.768 63.200 -0.634 0.000 0.818 77 S HN 0.603 nan 8.310 nan 0.000 0.472 78 L N 1.115 122.134 121.223 -0.341 0.000 1.994 78 L HA -0.080 4.260 4.340 0.000 0.000 0.208 78 L C 2.802 179.647 176.870 -0.042 0.000 1.071 78 L CA 1.427 56.157 54.840 -0.182 0.000 0.745 78 L CB -1.055 40.886 42.059 -0.197 0.000 0.892 78 L HN 0.249 nan 8.230 nan 0.000 0.431 79 V N -0.445 119.459 119.914 -0.018 0.000 2.282 79 V HA -0.365 3.755 4.120 0.000 0.000 0.249 79 V C 2.334 178.548 176.094 0.201 0.000 1.057 79 V CA 2.093 64.457 62.300 0.108 0.000 1.032 79 V CB -0.911 30.968 31.823 0.094 0.000 0.645 79 V HN 0.491 nan 8.190 nan 0.000 0.447 80 H N -0.574 118.510 119.070 0.024 0.000 2.326 80 H HA -0.137 4.419 4.556 0.000 0.000 0.301 80 H C 2.219 177.532 175.328 -0.025 0.000 1.081 80 H CA 1.191 57.249 56.048 0.016 0.000 1.334 80 H CB 0.048 29.839 29.762 0.049 0.000 1.385 80 H HN 0.415 nan 8.280 nan 0.000 0.504 81 D N 0.682 121.128 120.400 0.078 0.000 2.218 81 D HA -0.079 4.561 4.640 0.000 0.000 0.204 81 D C 0.560 176.873 176.300 0.021 0.000 0.976 81 D CA 0.781 54.793 54.000 0.020 0.000 0.853 81 D CB -0.354 40.434 40.800 -0.019 0.000 0.939 81 D HN 0.318 nan 8.370 nan 0.000 0.481 88 N N 1.743 120.446 118.700 0.006 0.000 2.696 88 N HA -0.139 4.601 4.740 0.000 0.000 0.256 88 N C -1.403 174.162 175.510 0.091 0.000 1.031 88 N CA 0.566 53.635 53.050 0.031 0.000 0.730 88 N CB -0.561 37.935 38.487 0.016 0.000 0.894 88 N HN 0.136 nan 8.380 nan 0.000 0.544 89 D N 0.857 121.342 120.400 0.141 0.000 2.193 89 D HA 0.142 4.782 4.640 0.000 0.000 0.244 89 D C 0.546 176.952 176.300 0.178 0.000 1.064 89 D CA -0.382 53.699 54.000 0.136 0.000 0.845 89 D CB 1.298 42.162 40.800 0.106 0.000 1.148 89 D HN 0.230 nan 8.370 nan 0.000 0.464 90 D N 0.667 121.124 120.400 0.095 0.000 2.271 90 D HA 0.043 4.683 4.640 0.000 0.000 0.206 90 D C 0.268 176.573 176.300 0.009 0.000 0.967 90 D CA 0.524 54.543 54.000 0.031 0.000 0.867 90 D CB 0.617 41.432 40.800 0.024 0.000 0.960 90 D HN 0.151 nan 8.370 nan 0.000 0.509 91 L N -0.123 121.123 121.223 0.038 0.000 2.370 91 L HA 0.468 4.808 4.340 0.000 0.000 0.266 91 L C -0.432 176.471 176.870 0.054 0.000 1.002 91 L CA -0.905 53.960 54.840 0.041 0.000 0.818 91 L CB 2.311 44.388 42.059 0.030 0.000 1.325 91 L HN -0.237 nan 8.230 nan 0.000 0.418 92 R N 1.956 122.491 120.500 0.059 0.000 2.548 92 R HA 0.533 4.873 4.340 0.000 0.000 0.280 92 R C -0.743 175.575 176.300 0.029 0.000 1.061 92 R CA -0.637 55.492 56.100 0.049 0.000 0.915 92 R CB 1.160 31.496 30.300 0.061 0.000 1.210 92 R HN 0.591 nan 8.270 nan 0.000 0.442 93 R N 3.081 123.593 120.500 0.020 0.000 3.158 93 R HA -0.227 4.113 4.340 0.000 0.000 0.244 93 R C 0.626 176.931 176.300 0.009 0.000 0.900 93 R CA 0.927 57.032 56.100 0.009 0.000 0.618 93 R CB -1.801 28.496 30.300 -0.005 0.000 1.061 93 R HN 1.193 nan 8.270 nan 0.000 0.471 94 G N -0.846 107.964 108.800 0.017 0.000 2.196 94 G HA2 -0.341 3.619 3.960 0.000 0.000 0.268 94 G HA3 -0.341 3.619 3.960 0.000 0.000 0.268 94 G C 0.161 175.080 174.900 0.031 0.000 0.975 94 G CA 0.794 45.905 45.100 0.019 0.000 0.648 94 G HN 0.362 nan 8.290 nan 0.000 0.538 95 L N -0.094 121.156 121.223 0.046 0.000 2.354 95 L HA 0.540 4.880 4.340 0.000 0.000 0.264 95 L C -2.341 174.600 176.870 0.118 0.000 1.008 95 L CA -2.719 52.175 54.840 0.091 0.000 0.819 95 L CB 2.299 44.433 42.059 0.125 0.000 1.339 95 L HN -0.241 nan 8.230 nan 0.000 0.420 96 P HA 0.015 nan 4.420 nan 0.000 0.264 96 P C -0.354 177.033 177.300 0.144 0.000 1.183 96 P CA -0.161 62.972 63.100 0.055 0.000 0.763 96 P CB 0.330 32.008 31.700 -0.036 0.000 0.807 97 T N -0.730 113.862 114.554 0.062 0.000 2.795 97 T HA 0.028 4.379 4.350 0.000 0.000 0.314 97 T C 1.469 176.250 174.700 0.136 0.000 1.069 97 T CA -0.598 61.576 62.100 0.124 0.000 1.071 97 T CB -0.003 68.903 68.868 0.063 0.000 0.988 97 T HN 0.050 nan 8.240 nan 0.000 0.543 98 V N 2.224 122.319 119.914 0.301 0.000 2.324 98 V HA -0.241 3.879 4.120 0.000 0.000 0.250 98 V C 2.721 179.011 176.094 0.327 0.000 1.060 98 V CA 2.281 64.819 62.300 0.397 0.000 1.042 98 V CB -1.353 30.667 31.823 0.328 0.000 0.650 98 V HN 1.093 nan 8.190 nan 0.000 0.450 99 H N -0.391 118.805 119.070 0.210 0.000 2.495 99 H HA -0.022 4.534 4.556 0.000 0.000 0.287 99 H C 1.865 177.263 175.328 0.116 0.000 1.033 99 H CA 0.971 57.114 56.048 0.158 0.000 1.307 99 H CB -0.149 29.679 29.762 0.111 0.000 1.401 99 H HN 0.314 nan 8.280 nan 0.000 0.555 100 K N 1.617 121.758 120.400 -0.432 0.000 2.021 100 K HA -0.023 4.297 4.320 0.000 0.000 0.205 100 K C 2.246 178.743 176.600 -0.172 0.000 1.047 100 K CA 0.609 56.733 56.287 -0.273 0.000 0.943 100 K CB -0.238 32.079 32.500 -0.304 0.000 0.725 100 K HN 0.279 nan 8.250 nan 0.000 0.439 101 K N -0.585 119.690 120.400 -0.208 0.000 2.097 101 K HA -0.109 4.211 4.320 0.000 0.000 0.205 101 K C 1.476 177.707 176.600 -0.615 0.000 1.050 101 K CA 1.035 57.033 56.287 -0.482 0.000 0.938 101 K CB 0.166 32.188 32.500 -0.796 0.000 0.718 101 K HN 0.132 nan 8.250 nan 0.000 0.442 102 W N 0.627 121.860 121.300 -0.113 0.000 4.170 102 W HA 0.081 4.741 4.660 0.000 0.000 0.499 102 W C 0.245 176.753 176.519 -0.019 0.000 3.125 102 W CA 0.259 57.568 57.345 -0.060 0.000 1.311 102 W CB -0.689 28.746 29.460 -0.043 0.000 2.212 102 W HN 0.096 nan 8.180 nan 0.000 0.427 103 D N -1.863 118.715 120.400 0.298 0.000 2.677 103 D HA 0.103 4.743 4.640 0.000 0.000 0.298 103 D C -0.111 176.314 176.300 0.208 0.000 1.250 103 D CA -0.480 53.635 54.000 0.191 0.000 0.888 103 D CB 0.498 41.377 40.800 0.132 0.000 1.397 103 D HN -0.205 nan 8.370 nan 0.000 0.461 104 D N -0.432 120.068 120.400 0.165 0.000 2.144 104 D HA -0.037 4.604 4.640 0.000 0.000 0.199 104 D C 1.982 178.336 176.300 0.090 0.000 0.984 104 D CA 2.172 56.248 54.000 0.128 0.000 0.834 104 D CB -0.453 40.383 40.800 0.061 0.000 0.955 104 D HN 0.488 nan 8.370 nan 0.000 0.465 105 A N 0.011 122.877 122.820 0.077 0.000 1.877 105 A HA -0.165 4.155 4.320 0.000 0.000 0.216 105 A C 2.340 179.962 177.584 0.062 0.000 1.186 105 A CA 2.057 54.127 52.037 0.054 0.000 0.620 105 A CB -0.937 18.090 19.000 0.046 0.000 0.822 105 A HN 0.214 nan 8.150 nan 0.000 0.443 106 T N 0.219 114.823 114.554 0.082 0.000 2.833 106 T HA 0.020 4.370 4.350 0.000 0.000 0.269 106 T C 2.162 176.889 174.700 0.045 0.000 1.054 106 T CA 1.384 63.508 62.100 0.040 0.000 1.135 106 T CB -0.373 68.524 68.868 0.047 0.000 0.869 106 T HN 0.590 nan 8.240 nan 0.000 0.466 107 A N 1.094 123.990 122.820 0.126 0.000 1.877 107 A HA -0.040 4.280 4.320 0.000 0.000 0.216 107 A C 2.562 180.283 177.584 0.228 0.000 1.186 107 A CA 1.345 53.489 52.037 0.178 0.000 0.620 107 A CB -1.027 18.118 19.000 0.242 0.000 0.822 107 A HN 0.344 nan 8.150 nan 0.000 0.443 108 V N 0.338 120.342 119.914 0.151 0.000 2.231 108 V HA -0.314 3.806 4.120 0.000 0.000 0.248 108 V C 2.589 178.836 176.094 0.255 0.000 1.054 108 V CA 2.240 64.623 62.300 0.137 0.000 1.015 108 V CB -0.948 30.870 31.823 -0.010 0.000 0.638 108 V HN 0.578 nan 8.190 nan 0.000 0.444 109 L N -0.067 121.224 121.223 0.113 0.000 2.093 109 L HA -0.113 4.227 4.340 0.000 0.000 0.208 109 L C 2.730 179.620 176.870 0.034 0.000 1.085 109 L CA 1.429 56.306 54.840 0.062 0.000 0.755 109 L CB -0.841 41.227 42.059 0.015 0.000 0.904 109 L HN 0.372 nan 8.230 nan 0.000 0.435 110 A N 0.433 123.261 122.820 0.014 0.000 1.933 110 A HA -0.102 4.218 4.320 0.000 0.000 0.218 110 A C 2.403 179.980 177.584 -0.012 0.000 1.175 110 A CA 1.701 53.717 52.037 -0.034 0.000 0.628 110 A CB -1.133 17.812 19.000 -0.092 0.000 0.814 110 A HN 0.432 nan 8.150 nan 0.000 0.444 111 G N -0.340 108.477 108.800 0.028 0.000 2.402 111 G HA2 -0.193 3.767 3.960 0.000 0.000 0.216 111 G HA3 -0.193 3.767 3.960 0.000 0.000 0.216 111 G C 1.157 175.935 174.900 -0.203 0.000 1.162 111 G CA 1.150 46.175 45.100 -0.125 0.000 0.777 111 G HN 0.422 nan 8.290 nan 0.000 0.539 112 D N 1.116 121.487 120.400 -0.048 0.000 2.092 112 D HA -0.083 4.557 4.640 0.000 0.000 0.193 112 D C 2.805 179.023 176.300 -0.136 0.000 0.994 112 D CA 1.501 55.451 54.000 -0.083 0.000 0.828 112 D CB -0.477 40.347 40.800 0.041 0.000 0.963 112 D HN 0.291 nan 8.370 nan 0.000 0.450 113 A N 0.055 122.830 122.820 -0.076 0.000 2.014 113 A HA -0.042 4.278 4.320 0.000 0.000 0.218 113 A C 2.349 179.891 177.584 -0.070 0.000 1.163 113 A CA 0.586 52.584 52.037 -0.065 0.000 0.652 113 A CB -0.568 18.405 19.000 -0.045 0.000 0.808 113 A HN 0.209 nan 8.150 nan 0.000 0.449 114 L N -0.909 120.267 121.223 -0.079 0.000 2.093 114 L HA -0.222 4.118 4.340 0.000 0.000 0.208 114 L C 2.846 179.670 176.870 -0.077 0.000 1.085 114 L CA 1.725 56.540 54.840 -0.042 0.000 0.755 114 L CB -0.331 41.742 42.059 0.024 0.000 0.904 114 L HN 0.636 nan 8.230 nan 0.000 0.435 115 Q N -0.426 119.215 119.800 -0.265 0.000 2.084 115 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 115 Q C 1.936 177.938 176.000 0.003 0.000 0.978 115 Q CA 2.313 57.938 55.803 -0.297 0.000 0.844 115 Q CB -0.014 28.250 28.738 -0.791 0.000 0.898 115 Q HN 0.415 nan 8.270 nan 0.000 0.426 116 T N 1.529 116.068 114.554 -0.026 0.000 2.746 116 T HA -0.157 4.193 4.350 0.000 0.000 0.267 116 T C 1.690 176.434 174.700 0.072 0.000 1.039 116 T CA 1.153 63.285 62.100 0.053 0.000 1.142 116 T CB -0.303 68.560 68.868 -0.008 0.000 0.866 116 T HN 0.245 nan 8.240 nan 0.000 0.444 117 L N 1.531 122.763 121.223 0.016 0.000 2.083 117 L HA 0.099 4.439 4.340 0.000 0.000 0.209 117 L C 2.598 179.465 176.870 -0.006 0.000 1.083 117 L CA 1.616 56.461 54.840 0.009 0.000 0.752 117 L CB -1.036 41.021 42.059 -0.004 0.000 0.899 117 L HN 0.241 nan 8.230 nan 0.000 0.433 118 A N -1.084 121.707 122.820 -0.048 0.000 1.902 118 A HA -0.191 4.129 4.320 0.000 0.000 0.217 118 A C 2.074 179.512 177.584 -0.244 0.000 1.181 118 A CA 1.875 53.812 52.037 -0.167 0.000 0.623 118 A CB -0.988 17.848 19.000 -0.274 0.000 0.818 118 A HN 0.451 nan 8.150 nan 0.000 0.443 119 F N -0.242 119.680 119.950 -0.048 0.000 2.163 119 F HA -0.054 4.473 4.527 0.000 0.000 0.297 119 F C 2.326 178.115 175.800 -0.019 0.000 1.094 119 F CA 1.485 59.461 58.000 -0.040 0.000 1.290 119 F CB -0.387 38.580 39.000 -0.056 0.000 1.017 119 F HN 0.327 nan 8.300 nan 0.000 0.483 120 E N 0.303 120.581 120.200 0.130 0.000 2.070 120 E HA -0.240 4.110 4.350 0.000 0.000 0.197 120 E C 2.186 178.811 176.600 0.042 0.000 1.004 120 E CA 1.180 57.622 56.400 0.070 0.000 0.805 120 E CB -0.154 29.573 29.700 0.045 0.000 0.744 120 E HN 0.146 nan 8.360 nan 0.000 0.451 121 L N 0.622 121.857 121.223 0.019 0.000 2.043 121 L HA -0.259 4.081 4.340 0.000 0.000 0.212 121 L C 2.485 179.368 176.870 0.021 0.000 1.075 121 L CA 1.394 56.241 54.840 0.011 0.000 0.752 121 L CB -1.104 40.953 42.059 -0.003 0.000 0.891 121 L HN 0.380 nan 8.230 nan 0.000 0.432 122 C N -0.956 118.357 119.300 0.023 0.000 2.422 122 C HA -0.098 4.362 4.460 0.000 0.000 0.286 122 C C 2.583 177.608 174.990 0.057 0.000 1.412 122 C CA 1.151 60.198 59.018 0.049 0.000 1.786 122 C CB -1.561 26.210 27.740 0.053 0.000 1.835 122 C HN 0.719 nan 8.230 nan 0.000 0.533 123 T N -2.594 111.992 114.554 0.053 0.000 3.081 123 T HA -0.019 4.331 4.350 0.000 0.000 0.250 123 T C 0.364 175.082 174.700 0.030 0.000 1.100 123 T CA 0.165 62.292 62.100 0.045 0.000 1.038 123 T CB -0.369 68.526 68.868 0.045 0.000 0.962 123 T HN 0.419 nan 8.240 nan 0.000 0.516 124 D N 3.244 123.659 120.400 0.026 0.000 2.520 124 D HA 0.060 4.700 4.640 0.000 0.000 0.243 124 D C -1.494 174.815 176.300 0.014 0.000 1.160 124 D CA -1.753 52.258 54.000 0.018 0.000 0.877 124 D CB 1.574 42.383 40.800 0.015 0.000 1.150 124 D HN 0.080 nan 8.370 nan 0.000 0.494 125 P HA -0.150 nan 4.420 nan 0.000 0.219 125 P C 1.549 178.852 177.300 0.005 0.000 1.146 125 P CA 0.273 63.378 63.100 0.009 0.000 0.808 125 P CB 0.286 31.990 31.700 0.007 0.000 0.779 126 V N -0.765 119.151 119.914 0.004 0.000 2.720 126 V HA -0.197 3.924 4.120 0.000 0.000 0.256 126 V C 2.057 178.149 176.094 -0.003 0.000 1.082 126 V CA 1.442 63.742 62.300 0.000 0.000 1.101 126 V CB -1.002 30.821 31.823 0.000 0.000 0.693 126 V HN 0.039 nan 8.190 nan 0.000 0.479 127 L N -0.280 120.943 121.223 -0.001 0.000 2.201 127 L HA 0.252 4.592 4.340 0.000 0.000 0.212 127 L C 1.326 178.191 176.870 -0.009 0.000 1.105 127 L CA 1.096 55.933 54.840 -0.006 0.000 0.775 127 L CB -0.545 41.515 42.059 0.001 0.000 0.913 127 L HN 0.574 nan 8.230 nan 0.000 0.440 128 G N -1.210 107.588 108.800 -0.003 0.000 2.255 128 G HA2 -0.154 3.806 3.960 0.000 0.000 0.216 128 G HA3 -0.154 3.806 3.960 0.000 0.000 0.216 128 G C -0.484 174.416 174.900 0.001 0.000 1.307 128 G CA -0.264 44.833 45.100 -0.004 0.000 1.162 128 G HN 0.236 nan 8.290 nan 0.000 0.494 129 S N 0.593 116.293 115.700 -0.000 0.000 2.573 129 S HA 0.544 5.014 4.470 0.000 0.000 0.277 129 S C 1.830 176.434 174.600 0.007 0.000 1.346 129 S CA 0.895 59.097 58.200 0.003 0.000 1.034 129 S CB 1.392 64.593 63.200 0.002 0.000 0.879 129 S HN 2.305 nan 8.310 nan 0.000 0.528 130 A N 1.527 124.353 122.820 0.009 0.000 1.940 130 A HA -0.084 4.236 4.320 0.000 0.000 0.219 130 A C 2.095 179.688 177.584 0.016 0.000 1.176 130 A CA 1.824 53.870 52.037 0.014 0.000 0.631 130 A CB -1.197 17.811 19.000 0.013 0.000 0.814 130 A HN 0.941 nan 8.150 nan 0.000 0.446 131 E N 0.177 120.384 120.200 0.012 0.000 2.085 131 E HA -0.170 4.180 4.350 0.000 0.000 0.194 131 E C 1.800 178.408 176.600 0.014 0.000 0.994 131 E CA 1.548 57.956 56.400 0.013 0.000 0.801 131 E CB -0.137 29.568 29.700 0.008 0.000 0.743 131 E HN 0.614 nan 8.360 nan 0.000 0.453 132 N N -0.064 118.641 118.700 0.008 0.000 2.270 132 N HA -0.067 4.673 4.740 0.000 0.000 0.181 132 N C 1.494 177.014 175.510 0.017 0.000 1.016 132 N CA 0.772 53.825 53.050 0.004 0.000 0.870 132 N CB -0.046 38.435 38.487 -0.011 0.000 0.979 132 N HN 0.093 nan 8.380 nan 0.000 0.431 133 R N 0.055 120.569 120.500 0.024 0.000 2.075 133 R HA 0.019 4.360 4.340 0.000 0.000 0.232 133 R C 2.040 178.376 176.300 0.060 0.000 1.126 133 R CA 0.645 56.769 56.100 0.041 0.000 0.963 133 R CB -0.582 29.740 30.300 0.036 0.000 0.858 133 R HN 0.037 nan 8.270 nan 0.000 0.435 134 V N 0.919 120.863 119.914 0.051 0.000 2.427 134 V HA -0.186 3.934 4.120 0.000 0.000 0.248 134 V C 2.145 178.280 176.094 0.069 0.000 1.051 134 V CA 1.948 64.283 62.300 0.058 0.000 1.048 134 V CB -0.248 31.599 31.823 0.040 0.000 0.666 134 V HN 0.409 nan 8.190 nan 0.000 0.456 135 A N -0.387 122.467 122.820 0.057 0.000 1.902 135 A HA -0.172 4.148 4.320 0.000 0.000 0.217 135 A C 2.108 179.752 177.584 0.100 0.000 1.181 135 A CA 2.030 54.104 52.037 0.062 0.000 0.623 135 A CB -0.678 18.342 19.000 0.033 0.000 0.818 135 A HN 0.534 nan 8.150 nan 0.000 0.443 136 L N -0.085 121.201 121.223 0.105 0.000 2.046 136 L HA -0.128 4.212 4.340 0.000 0.000 0.208 136 L C 2.430 179.453 176.870 0.256 0.000 1.077 136 L CA 1.835 56.786 54.840 0.186 0.000 0.747 136 L CB -0.454 41.686 42.059 0.135 0.000 0.896 136 L HN 0.172 nan 8.230 nan 0.000 0.432 137 V N -0.129 119.892 119.914 0.179 0.000 2.261 137 V HA -0.321 3.800 4.120 0.000 0.000 0.246 137 V C 2.767 178.992 176.094 0.218 0.000 1.047 137 V CA 1.766 64.191 62.300 0.209 0.000 1.015 137 V CB -1.376 30.567 31.823 0.200 0.000 0.642 137 V HN 0.605 nan 8.190 nan 0.000 0.446 138 A N 0.003 122.918 122.820 0.158 0.000 1.883 138 A HA -0.186 4.134 4.320 0.000 0.000 0.217 138 A C 2.424 180.094 177.584 0.143 0.000 1.186 138 A CA 2.405 54.519 52.037 0.128 0.000 0.624 138 A CB -0.927 18.126 19.000 0.088 0.000 0.822 138 A HN 0.610 nan 8.150 nan 0.000 0.444 139 A N -0.764 122.166 122.820 0.184 0.000 1.933 139 A HA -0.034 4.286 4.320 0.000 0.000 0.218 139 A C 2.134 179.839 177.584 0.201 0.000 1.175 139 A CA 1.771 53.958 52.037 0.250 0.000 0.628 139 A CB -0.585 18.620 19.000 0.343 0.000 0.814 139 A HN 0.674 nan 8.150 nan 0.000 0.444 140 L N -0.271 120.945 121.223 -0.011 0.000 2.017 140 L HA -0.042 4.298 4.340 0.000 0.000 0.208 140 L C 2.666 179.447 176.870 -0.149 0.000 1.073 140 L CA 2.249 56.717 54.840 -0.620 0.000 0.745 140 L CB -0.845 40.661 42.059 -0.921 0.000 0.894 140 L HN 0.330 nan 8.230 nan 0.000 0.432 141 A N -1.314 121.616 122.820 0.184 0.000 1.930 141 A HA -0.228 4.092 4.320 0.000 0.000 0.217 141 A C 2.181 179.837 177.584 0.120 0.000 1.175 141 A CA 1.618 53.812 52.037 0.262 0.000 0.627 141 A CB -0.521 18.595 19.000 0.194 0.000 0.815 141 A HN 0.639 nan 8.150 nan 0.000 0.443 142 Q N -0.608 119.247 119.800 0.091 0.000 2.084 142 Q HA -0.094 4.246 4.340 0.000 0.000 0.202 142 Q C 2.367 178.410 176.000 0.071 0.000 0.978 142 Q CA 1.533 57.378 55.803 0.071 0.000 0.844 142 Q CB -0.364 28.419 28.738 0.075 0.000 0.898 142 Q HN 0.687 nan 8.270 nan 0.000 0.426 143 A N -0.107 122.752 122.820 0.064 0.000 1.968 143 A HA -0.090 4.230 4.320 0.000 0.000 0.217 143 A C 2.101 179.716 177.584 0.052 0.000 1.169 143 A CA 1.480 53.553 52.037 0.060 0.000 0.638 143 A CB -0.089 18.947 19.000 0.059 0.000 0.812 143 A HN 0.222 nan 8.150 nan 0.000 0.446 144 S N -0.860 114.870 115.700 0.050 0.000 2.470 144 S HA 0.271 4.741 4.470 0.000 0.000 0.222 144 S C 1.312 175.999 174.600 0.145 0.000 1.024 144 S CA 0.290 58.548 58.200 0.096 0.000 0.931 144 S CB 0.063 63.340 63.200 0.129 0.000 0.791 144 S HN 0.718 nan 8.310 nan 0.000 0.513 145 G N 0.633 109.511 108.800 0.130 0.000 2.630 145 G HA2 0.533 4.493 3.960 0.000 0.000 0.223 145 G HA3 0.533 4.493 3.960 0.000 0.000 0.223 145 G C 0.902 175.871 174.900 0.116 0.000 1.434 145 G CA 0.011 45.183 45.100 0.120 0.000 1.057 145 G HN 0.280 nan 8.290 nan 0.000 0.570 146 A N -1.153 121.718 122.820 0.085 0.000 2.248 146 A HA 0.116 4.436 4.320 0.000 0.000 0.210 146 A C 1.714 179.285 177.584 -0.022 0.000 1.174 146 A CA 1.341 53.426 52.037 0.080 0.000 0.750 146 A CB -0.282 18.744 19.000 0.043 0.000 0.780 146 A HN 0.602 nan 8.150 nan 0.000 0.478 147 E N -1.075 119.113 120.200 -0.020 0.000 2.498 147 E HA 0.225 4.575 4.350 0.000 0.000 0.203 147 E C 0.841 177.463 176.600 0.036 0.000 1.013 147 E CA 0.258 56.599 56.400 -0.098 0.000 0.927 147 E CB 0.607 30.274 29.700 -0.055 0.000 1.012 147 E HN 0.535 nan 8.360 nan 0.000 0.482 151 Y N 2.785 123.111 120.300 0.043 0.000 2.081 151 Y HA -0.116 4.434 4.550 0.000 0.000 0.280 151 Y C 2.146 178.065 175.900 0.031 0.000 1.163 151 Y CA 2.718 60.838 58.100 0.035 0.000 1.135 151 Y CB -0.840 37.641 38.460 0.034 0.000 0.970 151 Y HN 0.233 nan 8.280 nan 0.000 0.498 152 G N -0.826 107.946 108.800 -0.047 0.000 2.422 152 G HA2 -0.331 3.629 3.960 0.000 0.000 0.218 152 G HA3 -0.331 3.629 3.960 0.000 0.000 0.218 152 G C 1.503 176.349 174.900 -0.090 0.000 1.146 152 G CA 0.998 46.024 45.100 -0.123 0.000 0.769 152 G HN 0.471 nan 8.290 nan 0.000 0.547 153 Q N 0.685 120.467 119.800 -0.031 0.000 2.119 153 Q HA 0.187 4.527 4.340 0.000 0.000 0.201 153 Q C 2.569 178.545 176.000 -0.040 0.000 0.972 153 Q CA 1.772 57.561 55.803 -0.023 0.000 0.847 153 Q CB -0.496 28.243 28.738 0.001 0.000 0.903 153 Q HN 0.356 nan 8.270 nan 0.000 0.433 154 A N -0.097 122.694 122.820 -0.047 0.000 1.929 154 A HA -0.047 4.273 4.320 0.000 0.000 0.216 154 A C 2.025 179.551 177.584 -0.096 0.000 1.176 154 A CA 1.069 53.078 52.037 -0.046 0.000 0.628 154 A CB -0.567 18.431 19.000 -0.003 0.000 0.816 154 A HN 0.440 nan 8.150 nan 0.000 0.444 155 L N -0.812 120.299 121.223 -0.188 0.000 2.093 155 L HA -0.173 4.167 4.340 0.000 0.000 0.208 155 L C 2.302 179.100 176.870 -0.119 0.000 1.085 155 L CA 1.608 56.329 54.840 -0.199 0.000 0.755 155 L CB -0.514 41.347 42.059 -0.329 0.000 0.904 155 L HN 0.362 nan 8.230 nan 0.000 0.435 156 D N 0.214 120.556 120.400 -0.097 0.000 2.104 156 D HA -0.200 4.440 4.640 0.000 0.000 0.194 156 D C 2.158 178.430 176.300 -0.048 0.000 0.994 156 D CA 1.151 55.114 54.000 -0.061 0.000 0.830 156 D CB 0.144 40.919 40.800 -0.041 0.000 0.959 156 D HN 0.056 nan 8.370 nan 0.000 0.452 157 I N 0.767 121.312 120.570 -0.042 0.000 2.264 157 I HA -0.195 3.975 4.170 0.000 0.000 0.248 157 I C 2.407 178.505 176.117 -0.032 0.000 1.111 157 I CA 1.051 62.332 61.300 -0.031 0.000 1.382 157 I CB -1.524 36.462 38.000 -0.024 0.000 1.060 157 I HN 0.020 nan 8.210 nan 0.000 0.418 158 A N 0.803 123.599 122.820 -0.040 0.000 1.930 158 A HA -0.025 4.295 4.320 0.000 0.000 0.217 158 A C 2.609 180.171 177.584 -0.037 0.000 1.175 158 A CA 1.592 53.608 52.037 -0.036 0.000 0.627 158 A CB -0.660 18.316 19.000 -0.039 0.000 0.815 158 A HN 0.391 nan 8.150 nan 0.000 0.443 159 A N 1.221 124.013 122.820 -0.046 0.000 1.873 159 A HA -0.233 4.087 4.320 0.000 0.000 0.218 159 A C 1.868 179.429 177.584 -0.038 0.000 1.193 159 A CA 1.751 53.761 52.037 -0.046 0.000 0.629 159 A CB -0.736 18.230 19.000 -0.056 0.000 0.826 159 A HN 0.761 nan 8.150 nan 0.000 0.447 160 E N -1.435 118.745 120.200 -0.033 0.000 2.516 160 E HA -0.052 4.298 4.350 0.000 0.000 0.199 160 E C 0.929 177.516 176.600 -0.022 0.000 1.069 160 E CA 1.217 57.600 56.400 -0.027 0.000 0.876 160 E CB -0.350 29.335 29.700 -0.023 0.000 0.843 160 E HN 0.384 nan 8.360 nan 0.000 0.530 161 T N -0.434 114.106 114.554 -0.022 0.000 3.111 161 T HA 0.379 4.729 4.350 0.000 0.000 0.284 161 T C 0.219 174.908 174.700 -0.018 0.000 0.983 161 T CA 0.166 62.255 62.100 -0.018 0.000 0.900 161 T CB 0.350 69.208 68.868 -0.016 0.000 1.132 161 T HN 0.319 nan 8.240 nan 0.000 0.531 162 A N 0.439 123.245 122.820 -0.022 0.000 2.332 162 A HA 0.795 5.115 4.320 0.000 0.000 0.258 162 A C 1.891 179.463 177.584 -0.019 0.000 1.087 162 A CA 0.279 52.303 52.037 -0.021 0.000 0.802 162 A CB 0.028 19.012 19.000 -0.026 0.000 1.042 162 A HN 0.452 nan 8.150 nan 0.000 0.489 163 A N 0.603 123.413 122.820 -0.016 0.000 1.892 163 A HA 0.197 4.517 4.320 0.000 0.000 0.218 163 A C 1.064 178.638 177.584 -0.016 0.000 1.188 163 A CA 2.366 54.395 52.037 -0.014 0.000 0.631 163 A CB -1.142 17.851 19.000 -0.012 0.000 0.822 163 A HN 2.001 nan 8.150 nan 0.000 0.447 164 V N -5.501 114.402 119.914 -0.019 0.000 3.078 164 V HA 0.622 4.742 4.120 0.000 0.000 0.311 164 V C -3.035 173.042 176.094 -0.028 0.000 1.138 164 V CA -2.786 59.501 62.300 -0.021 0.000 1.007 164 V CB 0.686 32.498 31.823 -0.019 0.000 1.045 164 V HN 0.110 nan 8.190 nan 0.000 0.432 165 P HA 0.166 nan 4.420 nan 0.000 0.266 165 P C -0.416 176.854 177.300 -0.049 0.000 1.180 165 P CA 0.071 63.145 63.100 -0.043 0.000 0.765 165 P CB 0.117 31.791 31.700 -0.044 0.000 0.806 166 L N 1.205 122.390 121.223 -0.064 0.000 2.476 166 L HA 0.221 4.561 4.340 0.000 0.000 0.264 166 L C 1.326 178.148 176.870 -0.080 0.000 1.224 166 L CA 0.849 55.646 54.840 -0.071 0.000 0.821 166 L CB -0.152 41.854 42.059 -0.089 0.000 1.101 166 L HN 0.390 nan 8.230 nan 0.000 0.488 167 T N -0.261 114.250 114.554 -0.072 0.000 2.897 167 T HA 0.263 4.613 4.350 0.000 0.000 0.278 167 T C 1.059 175.701 174.700 -0.097 0.000 0.981 167 T CA -0.512 61.547 62.100 -0.069 0.000 0.973 167 T CB 0.605 69.450 68.868 -0.039 0.000 1.092 167 T HN 0.487 nan 8.240 nan 0.000 0.543 168 L N 1.928 123.104 121.223 -0.078 0.000 1.963 168 L HA -0.092 4.248 4.340 0.000 0.000 0.220 168 L C 2.229 179.075 176.870 -0.040 0.000 1.076 168 L CA 2.945 57.742 54.840 -0.073 0.000 0.772 168 L CB -0.969 41.088 42.059 -0.003 0.000 0.892 168 L HN 0.940 nan 8.230 nan 0.000 0.435 169 D N -1.127 119.269 120.400 -0.007 0.000 2.133 169 D HA -0.252 4.388 4.640 0.000 0.000 0.195 169 D C 1.976 178.277 176.300 0.002 0.000 0.997 169 D CA 1.924 55.933 54.000 0.015 0.000 0.840 169 D CB -0.087 40.722 40.800 0.016 0.000 0.947 169 D HN 0.621 nan 8.370 nan 0.000 0.452 170 E N -0.291 119.891 120.200 -0.029 0.000 2.047 170 E HA -0.128 4.222 4.350 0.000 0.000 0.191 170 E C 2.437 179.003 176.600 -0.057 0.000 0.987 170 E CA 1.351 57.729 56.400 -0.037 0.000 0.799 170 E CB -0.346 29.325 29.700 -0.048 0.000 0.752 170 E HN 0.643 nan 8.360 nan 0.000 0.449 171 I N -1.157 119.343 120.570 -0.118 0.000 2.614 171 I HA -0.164 4.006 4.170 0.000 0.000 0.258 171 I C 2.105 178.196 176.117 -0.043 0.000 1.189 171 I CA 1.088 62.287 61.300 -0.169 0.000 1.462 171 I CB -0.244 37.511 38.000 -0.410 0.000 1.092 171 I HN 0.000 nan 8.210 nan 0.000 0.442 172 I N 0.993 121.585 120.570 0.037 0.000 2.233 172 I HA -0.169 4.001 4.170 0.000 0.000 0.243 172 I C 2.779 178.966 176.117 0.116 0.000 1.093 172 I CA 1.002 62.408 61.300 0.177 0.000 1.380 172 I CB -0.408 37.700 38.000 0.180 0.000 1.067 172 I HN 0.164 nan 8.210 nan 0.000 0.413 173 R N 0.514 121.057 120.500 0.072 0.000 2.081 173 R HA -0.165 4.175 4.340 0.000 0.000 0.235 173 R C 2.255 178.588 176.300 0.054 0.000 1.131 173 R CA 1.260 57.403 56.100 0.072 0.000 0.960 173 R CB -1.280 29.060 30.300 0.066 0.000 0.856 173 R HN 0.311 nan 8.270 nan 0.000 0.436 174 L N 1.648 122.877 121.223 0.010 0.000 2.012 174 L HA -0.197 4.143 4.340 0.000 0.000 0.210 174 L C 2.146 179.030 176.870 0.023 0.000 1.073 174 L CA 1.898 56.721 54.840 -0.029 0.000 0.748 174 L CB -0.411 41.616 42.059 -0.053 0.000 0.891 174 L HN 0.052 nan 8.230 nan 0.000 0.431 175 Q N -0.287 119.560 119.800 0.078 0.000 2.187 175 Q HA 0.035 4.375 4.340 0.000 0.000 0.199 175 Q C 2.346 178.411 176.000 0.109 0.000 0.957 175 Q CA 1.265 57.139 55.803 0.119 0.000 0.857 175 Q CB -0.509 28.353 28.738 0.207 0.000 0.929 175 Q HN 0.699 nan 8.270 nan 0.000 0.453 176 A N 0.855 123.737 122.820 0.105 0.000 1.948 176 A HA -0.131 4.189 4.320 0.000 0.000 0.220 176 A C 2.210 179.852 177.584 0.097 0.000 1.177 176 A CA 1.937 54.030 52.037 0.094 0.000 0.636 176 A CB -0.873 18.183 19.000 0.095 0.000 0.815 176 A HN 0.436 nan 8.150 nan 0.000 0.449 177 G N -0.856 108.007 108.800 0.105 0.000 2.473 177 G HA2 -0.136 3.824 3.960 0.000 0.000 0.212 177 G HA3 -0.136 3.824 3.960 0.000 0.000 0.212 177 G C 1.618 176.574 174.900 0.093 0.000 1.211 177 G CA 0.858 46.033 45.100 0.126 0.000 0.813 177 G HN 0.513 nan 8.290 nan 0.000 0.541 178 K N -0.383 120.057 120.400 0.067 0.000 2.147 178 K HA -0.053 4.267 4.320 0.000 0.000 0.205 178 K C 2.089 178.734 176.600 0.074 0.000 1.049 178 K CA 1.746 58.066 56.287 0.057 0.000 0.936 178 K CB 0.007 32.530 32.500 0.038 0.000 0.722 178 K HN 0.347 nan 8.250 nan 0.000 0.446 179 T N -1.751 112.856 114.554 0.088 0.000 3.098 179 T HA 0.103 4.453 4.350 0.000 0.000 0.246 179 T C 1.559 176.284 174.700 0.042 0.000 0.983 179 T CA 0.400 62.557 62.100 0.096 0.000 1.094 179 T CB 0.242 69.213 68.868 0.173 0.000 1.035 179 T HN 0.356 nan 8.240 nan 0.000 0.456 180 G N 1.483 110.316 108.800 0.054 0.000 2.402 180 G HA2 -0.005 3.955 3.960 0.000 0.000 0.216 180 G HA3 -0.005 3.955 3.960 0.000 0.000 0.216 180 G C 1.782 176.701 174.900 0.033 0.000 1.162 180 G CA 1.046 46.164 45.100 0.029 0.000 0.777 180 G HN 0.538 nan 8.290 nan 0.000 0.539 181 A N 0.377 123.233 122.820 0.061 0.000 1.908 181 A HA 0.022 4.342 4.320 0.000 0.000 0.218 181 A C 2.351 179.987 177.584 0.087 0.000 1.181 181 A CA 1.653 53.737 52.037 0.078 0.000 0.627 181 A CB -0.465 18.588 19.000 0.089 0.000 0.818 181 A HN 0.372 nan 8.150 nan 0.000 0.445 182 L N -0.450 120.811 121.223 0.063 0.000 2.141 182 L HA 0.003 4.343 4.340 0.000 0.000 0.209 182 L C 2.191 179.109 176.870 0.079 0.000 1.094 182 L CA 1.343 56.227 54.840 0.075 0.000 0.763 182 L CB -0.325 41.761 42.059 0.045 0.000 0.908 182 L HN 0.427 nan 8.230 nan 0.000 0.437 183 I N -1.891 118.673 120.570 -0.011 0.000 2.315 183 I HA -0.256 3.914 4.170 0.000 0.000 0.248 183 I C 2.569 178.684 176.117 -0.003 0.000 1.117 183 I CA 1.245 62.506 61.300 -0.066 0.000 1.404 183 I CB -0.241 37.648 38.000 -0.185 0.000 1.071 183 I HN 0.230 nan 8.210 nan 0.000 0.419 184 S N 0.469 116.190 115.700 0.034 0.000 2.383 184 S HA -0.201 4.269 4.470 0.000 0.000 0.227 184 S C 2.039 176.687 174.600 0.081 0.000 1.026 184 S CA 1.097 59.329 58.200 0.054 0.000 0.981 184 S CB -0.372 62.867 63.200 0.064 0.000 0.818 184 S HN 0.461 nan 8.310 nan 0.000 0.472 185 F N 2.439 122.384 119.950 -0.008 0.000 2.095 185 F HA -0.027 4.500 4.527 0.000 0.000 0.298 185 F C 2.232 178.019 175.800 -0.022 0.000 1.104 185 F CA 1.457 59.449 58.000 -0.012 0.000 1.232 185 F CB -0.871 38.119 39.000 -0.018 0.000 0.987 185 F HN 0.252 nan 8.300 nan 0.000 0.475 186 A N 0.357 123.152 122.820 -0.042 0.000 1.930 186 A HA 0.006 4.326 4.320 0.000 0.000 0.217 186 A C 2.352 179.832 177.584 -0.173 0.000 1.175 186 A CA 1.593 53.543 52.037 -0.144 0.000 0.627 186 A CB -1.510 17.490 19.000 0.001 0.000 0.815 186 A HN 0.525 nan 8.150 nan 0.000 0.443 187 A N -1.039 121.739 122.820 -0.071 0.000 2.014 187 A HA -0.092 4.228 4.320 0.000 0.000 0.218 187 A C 2.040 179.585 177.584 -0.066 0.000 1.163 187 A CA 1.369 53.408 52.037 0.003 0.000 0.652 187 A CB -0.338 18.759 19.000 0.162 0.000 0.808 187 A HN 0.635 nan 8.150 nan 0.000 0.449 188 Q N -0.910 118.810 119.800 -0.134 0.000 2.354 188 Q HA 0.145 4.485 4.340 0.000 0.000 0.203 188 Q C 2.290 178.131 176.000 -0.265 0.000 0.933 188 Q CA 0.574 56.287 55.803 -0.150 0.000 0.901 188 Q CB -0.206 28.470 28.738 -0.103 0.000 1.007 188 Q HN 0.660 nan 8.270 nan 0.000 0.495 189 A N 1.210 123.777 122.820 -0.422 0.000 1.927 189 A HA -0.210 4.110 4.320 0.000 0.000 0.220 189 A C 2.214 179.624 177.584 -0.291 0.000 1.185 189 A CA 1.911 53.673 52.037 -0.459 0.000 0.639 189 A CB -1.309 17.362 19.000 -0.549 0.000 0.820 189 A HN 0.486 nan 8.150 nan 0.000 0.451 190 G N -0.738 107.911 108.800 -0.252 0.000 2.446 190 G HA2 -0.029 3.932 3.960 0.000 0.000 0.217 190 G HA3 -0.029 3.932 3.960 0.000 0.000 0.217 190 G C 1.762 176.434 174.900 -0.380 0.000 1.168 190 G CA 1.588 46.550 45.100 -0.230 0.000 0.771 190 G HN 0.897 nan 8.290 nan 0.000 0.551 191 A N 0.527 123.079 122.820 -0.447 0.000 1.930 191 A HA 0.095 4.415 4.320 0.000 0.000 0.217 191 A C 2.404 179.797 177.584 -0.318 0.000 1.175 191 A CA 1.199 52.889 52.037 -0.579 0.000 0.627 191 A CB -0.308 18.513 19.000 -0.299 0.000 0.815 191 A HN 0.392 nan 8.150 nan 0.000 0.443 192 I N -0.419 120.017 120.570 -0.224 0.000 2.179 192 I HA -0.247 3.923 4.170 0.000 0.000 0.242 192 I C 2.192 178.234 176.117 -0.124 0.000 1.088 192 I CA 1.173 62.388 61.300 -0.142 0.000 1.357 192 I CB -0.282 37.642 38.000 -0.127 0.000 1.051 192 I HN 0.262 nan 8.210 nan 0.000 0.409 193 L N 0.287 121.422 121.223 -0.146 0.000 2.376 193 L HA -0.077 4.263 4.340 0.000 0.000 0.219 193 L C 2.359 179.175 176.870 -0.089 0.000 1.133 193 L CA 0.727 55.506 54.840 -0.102 0.000 0.816 193 L CB -0.435 41.564 42.059 -0.099 0.000 0.933 193 L HN 0.225 nan 8.230 nan 0.000 0.449 194 A N -0.565 122.175 122.820 -0.133 0.000 2.308 194 A HA 0.344 4.664 4.320 0.000 0.000 0.217 194 A C 1.611 179.164 177.584 -0.053 0.000 1.216 194 A CA 0.518 52.508 52.037 -0.078 0.000 0.864 194 A CB -0.184 18.777 19.000 -0.064 0.000 0.902 194 A HN 0.402 nan 8.150 nan 0.000 0.499 195 G N -0.871 107.884 108.800 -0.074 0.000 2.323 195 G HA2 0.116 4.076 3.960 0.000 0.000 0.292 195 G HA3 0.116 4.076 3.960 0.000 0.000 0.292 195 G C 0.285 175.169 174.900 -0.027 0.000 1.040 195 G CA 0.650 45.725 45.100 -0.042 0.000 0.942 195 G HN 1.535 nan 8.290 nan 0.000 0.506 196 A N -0.764 122.021 122.820 -0.059 0.000 2.346 196 A HA 0.724 5.044 4.320 0.000 0.000 0.313 196 A C 0.244 177.831 177.584 0.006 0.000 1.140 196 A CA 0.005 52.046 52.037 0.007 0.000 0.826 196 A CB 0.877 19.948 19.000 0.118 0.000 1.332 196 A HN 0.506 nan 8.150 nan 0.000 0.457 197 D N 0.067 120.499 120.400 0.054 0.000 2.570 197 D HA -0.016 4.624 4.640 0.000 0.000 0.243 197 D C 0.991 177.326 176.300 0.058 0.000 1.171 197 D CA 0.639 54.665 54.000 0.043 0.000 0.879 197 D CB 0.303 41.122 40.800 0.033 0.000 1.143 197 D HN 0.456 nan 8.370 nan 0.000 0.511 198 R N 2.696 123.214 120.500 0.030 0.000 2.299 198 R HA 0.075 4.415 4.340 0.000 0.000 0.197 198 R C 2.011 178.349 176.300 0.063 0.000 0.971 198 R CA 0.439 56.560 56.100 0.035 0.000 1.030 198 R CB 0.196 30.502 30.300 0.009 0.000 0.932 198 R HN 0.532 nan 8.270 nan 0.000 0.477 199 G N 2.780 111.611 108.800 0.053 0.000 2.545 199 G HA2 -0.230 3.730 3.960 0.000 0.000 0.217 199 G HA3 -0.230 3.730 3.960 0.000 0.000 0.217 199 G C -0.928 174.015 174.900 0.071 0.000 1.218 199 G CA 0.610 45.738 45.100 0.047 0.000 0.787 199 G HN 0.230 nan 8.290 nan 0.000 0.571 200 P HA -0.030 nan 4.420 nan 0.000 0.215 200 P C 2.073 179.495 177.300 0.204 0.000 1.153 200 P CA 0.731 63.898 63.100 0.111 0.000 0.853 200 P CB -0.117 31.610 31.700 0.046 0.000 0.788 201 L N -1.496 119.861 121.223 0.224 0.000 2.093 201 L HA -0.138 4.202 4.340 0.000 0.000 0.208 201 L C 2.300 179.298 176.870 0.213 0.000 1.085 201 L CA 1.625 56.599 54.840 0.223 0.000 0.755 201 L CB -1.445 40.702 42.059 0.147 0.000 0.904 201 L HN 0.025 nan 8.230 nan 0.000 0.435 202 T N -0.078 114.557 114.554 0.135 0.000 2.684 202 T HA -0.217 4.133 4.350 0.000 0.000 0.267 202 T C 1.949 176.707 174.700 0.097 0.000 1.036 202 T CA 1.478 63.636 62.100 0.098 0.000 1.148 202 T CB -0.271 68.639 68.868 0.070 0.000 0.863 202 T HN 0.454 nan 8.240 nan 0.000 0.436 203 A N 0.349 123.236 122.820 0.111 0.000 1.968 203 A HA -0.005 4.315 4.320 0.000 0.000 0.217 203 A C 2.071 179.727 177.584 0.120 0.000 1.169 203 A CA 1.219 53.313 52.037 0.095 0.000 0.638 203 A CB -0.885 18.168 19.000 0.087 0.000 0.812 203 A HN 0.604 nan 8.150 nan 0.000 0.446 204 Y N 0.829 121.157 120.300 0.047 0.000 2.145 204 Y HA -0.114 4.436 4.550 0.000 0.000 0.286 204 Y C 2.515 178.433 175.900 0.030 0.000 1.145 204 Y CA 1.392 59.518 58.100 0.044 0.000 1.148 204 Y CB -0.585 37.908 38.460 0.055 0.000 0.981 204 Y HN 0.274 nan 8.280 nan 0.000 0.507 205 A N -0.612 122.156 122.820 -0.088 0.000 1.930 205 A HA -0.117 4.203 4.320 0.000 0.000 0.217 205 A C 2.206 179.708 177.584 -0.137 0.000 1.175 205 A CA 1.975 53.896 52.037 -0.193 0.000 0.627 205 A CB -1.313 17.671 19.000 -0.027 0.000 0.815 205 A HN 0.530 nan 8.150 nan 0.000 0.443 206 T N 0.500 115.022 114.554 -0.053 0.000 2.622 206 T HA -0.120 4.230 4.350 0.000 0.000 0.266 206 T C 2.271 176.941 174.700 -0.050 0.000 1.047 206 T CA 2.005 64.090 62.100 -0.024 0.000 1.159 206 T CB -0.561 68.314 68.868 0.012 0.000 0.863 206 T HN 0.607 nan 8.240 nan 0.000 0.422 207 A N 1.124 123.905 122.820 -0.065 0.000 1.877 207 A HA -0.034 4.286 4.320 0.000 0.000 0.216 207 A C 2.287 179.800 177.584 -0.119 0.000 1.186 207 A CA 1.581 53.574 52.037 -0.073 0.000 0.620 207 A CB -0.915 18.059 19.000 -0.044 0.000 0.822 207 A HN 0.414 nan 8.150 nan 0.000 0.443 208 L N 0.184 121.272 121.223 -0.224 0.000 2.046 208 L HA -0.025 4.315 4.340 0.000 0.000 0.208 208 L C 2.388 179.188 176.870 -0.117 0.000 1.077 208 L CA 2.418 57.112 54.840 -0.243 0.000 0.747 208 L CB -1.115 40.628 42.059 -0.526 0.000 0.896 208 L HN 0.303 nan 8.230 nan 0.000 0.432 209 G N -0.359 108.370 108.800 -0.118 0.000 2.440 209 G HA2 -0.300 3.661 3.960 0.000 0.000 0.218 209 G HA3 -0.300 3.661 3.960 0.000 0.000 0.218 209 G C 1.572 176.497 174.900 0.041 0.000 1.154 209 G CA 1.036 46.115 45.100 -0.035 0.000 0.767 209 G HN 0.393 nan 8.290 nan 0.000 0.552 210 L N 1.351 122.560 121.223 -0.023 0.000 2.017 210 L HA 0.138 4.478 4.340 0.000 0.000 0.208 210 L C 3.131 179.908 176.870 -0.155 0.000 1.073 210 L CA 2.080 56.869 54.840 -0.085 0.000 0.745 210 L CB -0.848 41.148 42.059 -0.106 0.000 0.894 210 L HN 0.257 nan 8.230 nan 0.000 0.432 211 A N -1.385 121.371 122.820 -0.107 0.000 1.972 211 A HA -0.255 4.065 4.320 0.000 0.000 0.219 211 A C 2.285 179.829 177.584 -0.067 0.000 1.169 211 A CA 1.617 53.586 52.037 -0.113 0.000 0.635 211 A CB -1.079 17.875 19.000 -0.078 0.000 0.810 211 A HN 0.521 nan 8.150 nan 0.000 0.446 212 F N 0.270 120.134 119.950 -0.142 0.000 2.069 212 F HA -0.249 4.278 4.527 0.000 0.000 0.298 212 F C 2.533 178.274 175.800 -0.098 0.000 1.113 212 F CA 2.355 60.286 58.000 -0.116 0.000 1.214 212 F CB -0.131 38.811 39.000 -0.097 0.000 0.978 212 F HN 0.174 nan 8.300 nan 0.000 0.474 213 Q N 0.800 120.603 119.800 0.005 0.000 2.084 213 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 213 Q C 2.344 178.262 176.000 -0.137 0.000 0.978 213 Q CA 2.014 57.785 55.803 -0.053 0.000 0.844 213 Q CB -0.544 28.256 28.738 0.102 0.000 0.898 213 Q HN 0.609 nan 8.270 nan 0.000 0.426 214 I N -0.020 120.402 120.570 -0.245 0.000 2.252 214 I HA -0.247 3.923 4.170 0.000 0.000 0.245 214 I C 2.192 178.207 176.117 -0.169 0.000 1.102 214 I CA 1.050 62.188 61.300 -0.271 0.000 1.385 214 I CB -0.378 37.364 38.000 -0.429 0.000 1.064 214 I HN 0.055 nan 8.210 nan 0.000 0.414 215 A N -0.381 122.321 122.820 -0.197 0.000 1.969 215 A HA -0.212 4.108 4.320 0.000 0.000 0.218 215 A C 1.963 179.419 177.584 -0.214 0.000 1.169 215 A CA 1.555 53.480 52.037 -0.187 0.000 0.635 215 A CB -0.395 18.485 19.000 -0.199 0.000 0.810 215 A HN 0.321 nan 8.150 nan 0.000 0.445 216 D N -0.551 119.672 120.400 -0.294 0.000 2.349 216 D HA -0.025 4.615 4.640 0.000 0.000 0.224 216 D C 0.413 176.624 176.300 -0.148 0.000 1.029 216 D CA 0.448 54.268 54.000 -0.299 0.000 0.879 216 D CB 0.026 40.530 40.800 -0.495 0.000 0.906 216 D HN 0.329 nan 8.370 nan 0.000 0.528 217 D N -0.469 119.876 120.400 -0.091 0.000 2.301 217 D HA 0.042 4.682 4.640 0.000 0.000 0.206 217 D C 0.606 176.890 176.300 -0.028 0.000 0.979 217 D CA -0.002 53.986 54.000 -0.020 0.000 0.874 217 D CB 0.328 41.163 40.800 0.057 0.000 0.968 217 D HN 0.160 nan 8.370 nan 0.000 0.510 218 I N 1.978 122.519 120.570 -0.049 0.000 2.800 218 I HA -0.076 4.094 4.170 0.000 0.000 0.309 218 I C 0.166 176.256 176.117 -0.046 0.000 1.182 218 I CA 0.310 61.584 61.300 -0.043 0.000 1.794 218 I CB -0.450 37.519 38.000 -0.053 0.000 1.548 218 I HN -0.137 nan 8.210 nan 0.000 0.850 242 T N -2.503 112.002 114.554 -0.083 0.000 2.889 242 T HA 0.648 4.998 4.350 0.000 0.000 0.278 242 T C 0.652 175.278 174.700 -0.123 0.000 0.995 242 T CA 0.203 62.253 62.100 -0.083 0.000 0.966 242 T CB 0.255 69.132 68.868 0.016 0.000 1.237 242 T HN 0.496 nan 8.240 nan 0.000 0.591 243 F N -0.199 119.740 119.950 -0.017 0.000 2.234 243 F HA 0.040 4.567 4.527 0.000 0.000 0.299 243 F C 2.591 178.382 175.800 -0.016 0.000 1.087 243 F CA 0.710 58.701 58.000 -0.015 0.000 1.340 243 F CB -0.556 38.434 39.000 -0.017 0.000 1.031 243 F HN 0.273 nan 8.300 nan 0.000 0.500 244 V N -0.484 119.520 119.914 0.150 0.000 2.667 244 V HA -0.218 3.902 4.120 0.000 0.000 0.252 244 V C 2.344 178.461 176.094 0.039 0.000 1.065 244 V CA 1.744 64.090 62.300 0.077 0.000 1.083 244 V CB -0.938 30.915 31.823 0.049 0.000 0.692 244 V HN 0.474 nan 8.190 nan 0.000 0.468 245 S N 0.272 115.983 115.700 0.018 0.000 2.406 245 S HA -0.013 4.457 4.470 0.000 0.000 0.228 245 S C 1.736 176.332 174.600 -0.007 0.000 1.020 245 S CA 1.184 59.382 58.200 -0.005 0.000 0.965 245 S CB -0.323 62.862 63.200 -0.024 0.000 0.798 245 S HN 0.555 nan 8.310 nan 0.000 0.488 246 L N -0.610 120.609 121.223 -0.007 0.000 2.590 246 L HA 0.436 4.776 4.340 0.000 0.000 0.227 246 L C 1.683 178.568 176.870 0.025 0.000 1.099 246 L CA 0.223 55.059 54.840 -0.008 0.000 0.872 246 L CB -0.046 41.986 42.059 -0.045 0.000 1.088 246 L HN 0.248 nan 8.230 nan 0.000 0.479 247 L N -0.965 120.290 121.223 0.052 0.000 2.840 247 L HA 0.477 4.817 4.340 0.000 0.000 0.249 247 L C 0.866 177.761 176.870 0.043 0.000 1.119 247 L CA 0.234 55.111 54.840 0.061 0.000 0.930 247 L CB 0.834 42.956 42.059 0.105 0.000 1.295 247 L HN 0.273 nan 8.230 nan 0.000 0.534 248 G N 0.341 109.163 108.800 0.037 0.000 2.592 248 G HA2 -0.242 3.718 3.960 0.000 0.000 0.684 248 G HA3 -0.242 3.718 3.960 0.000 0.000 0.684 248 G C 0.018 174.932 174.900 0.023 0.000 1.291 248 G CA -0.105 45.009 45.100 0.024 0.000 0.891 248 G HN 0.051 nan 8.290 nan 0.000 0.544 249 L N -0.329 120.902 121.223 0.013 0.000 2.027 249 L HA 0.367 4.707 4.340 0.000 0.000 0.206 249 L C 2.794 179.667 176.870 0.005 0.000 1.074 249 L CA 3.071 57.916 54.840 0.008 0.000 0.745 249 L CB -0.458 41.603 42.059 0.003 0.000 0.898 249 L HN 1.446 nan 8.230 nan 0.000 0.433 250 A N -0.609 122.214 122.820 0.005 0.000 1.997 250 A HA 0.201 4.521 4.320 0.000 0.000 0.212 250 A C 2.199 179.785 177.584 0.004 0.000 1.178 250 A CA 0.596 52.634 52.037 0.002 0.000 0.698 250 A CB -1.002 17.999 19.000 0.002 0.000 0.842 250 A HN 0.498 nan 8.150 nan 0.000 0.458 251 G N -0.584 108.223 108.800 0.011 0.000 2.559 251 G HA2 0.143 4.103 3.960 0.000 0.000 0.216 251 G HA3 0.143 4.103 3.960 0.000 0.000 0.216 251 G C 1.342 176.254 174.900 0.019 0.000 1.126 251 G CA 1.122 46.232 45.100 0.017 0.000 0.778 251 G HN 0.683 nan 8.290 nan 0.000 0.543 252 A N 0.268 123.098 122.820 0.017 0.000 2.044 252 A HA 0.295 4.615 4.320 0.000 0.000 0.213 252 A C 2.198 179.764 177.584 -0.030 0.000 1.169 252 A CA 1.154 53.195 52.037 0.007 0.000 0.724 252 A CB -0.009 19.009 19.000 0.030 0.000 0.840 252 A HN 0.307 nan 8.150 nan 0.000 0.463 253 K N -0.283 120.104 120.400 -0.021 0.000 2.001 253 K HA -0.086 4.235 4.320 0.000 0.000 0.208 253 K C 2.404 178.987 176.600 -0.029 0.000 1.048 253 K CA 1.421 57.691 56.287 -0.030 0.000 0.932 253 K CB -0.271 32.217 32.500 -0.020 0.000 0.715 253 K HN 0.387 nan 8.250 nan 0.000 0.437 254 S N 0.875 116.564 115.700 -0.017 0.000 2.383 254 S HA -0.203 4.267 4.470 0.000 0.000 0.229 254 S C 2.088 176.676 174.600 -0.020 0.000 1.030 254 S CA 1.533 59.726 58.200 -0.013 0.000 1.002 254 S CB -0.139 63.059 63.200 -0.004 0.000 0.829 254 S HN 0.149 nan 8.310 nan 0.000 0.467 255 R N 1.371 121.855 120.500 -0.026 0.000 2.081 255 R HA 0.129 4.469 4.340 0.000 0.000 0.235 255 R C 2.254 178.514 176.300 -0.068 0.000 1.131 255 R CA 1.912 57.988 56.100 -0.040 0.000 0.960 255 R CB -1.202 29.073 30.300 -0.042 0.000 0.856 255 R HN 0.406 nan 8.270 nan 0.000 0.436 256 A N 0.177 122.947 122.820 -0.085 0.000 1.898 256 A HA 0.057 4.377 4.320 0.000 0.000 0.216 256 A C 2.373 179.922 177.584 -0.058 0.000 1.181 256 A CA 1.539 53.518 52.037 -0.097 0.000 0.620 256 A CB -1.030 17.904 19.000 -0.109 0.000 0.819 256 A HN 0.475 nan 8.150 nan 0.000 0.442 257 A N 0.164 122.960 122.820 -0.040 0.000 1.940 257 A HA -0.216 4.104 4.320 0.000 0.000 0.219 257 A C 1.765 179.342 177.584 -0.012 0.000 1.176 257 A CA 1.947 53.972 52.037 -0.020 0.000 0.631 257 A CB -0.562 18.430 19.000 -0.013 0.000 0.814 257 A HN 0.484 nan 8.150 nan 0.000 0.446 258 D N -0.052 120.338 120.400 -0.017 0.000 2.097 258 D HA -0.095 4.545 4.640 0.000 0.000 0.197 258 D C 1.942 178.237 176.300 -0.008 0.000 0.984 258 D CA 1.104 55.099 54.000 -0.008 0.000 0.826 258 D CB -0.339 40.455 40.800 -0.009 0.000 0.973 258 D HN 0.447 nan 8.370 nan 0.000 0.460 259 L N 0.432 121.639 121.223 -0.026 0.000 2.141 259 L HA -0.124 4.216 4.340 0.000 0.000 0.209 259 L C 2.557 179.416 176.870 -0.018 0.000 1.094 259 L CA 0.379 55.201 54.840 -0.031 0.000 0.763 259 L CB -0.186 41.835 42.059 -0.064 0.000 0.908 259 L HN -0.087 nan 8.230 nan 0.000 0.437 260 V N 0.045 119.952 119.914 -0.012 0.000 2.332 260 V HA -0.333 3.787 4.120 0.000 0.000 0.248 260 V C 2.747 178.868 176.094 0.044 0.000 1.055 260 V CA 1.897 64.206 62.300 0.015 0.000 1.038 260 V CB -0.853 30.981 31.823 0.018 0.000 0.651 260 V HN 0.506 nan 8.190 nan 0.000 0.450 261 A N -0.464 122.375 122.820 0.033 0.000 1.902 261 A HA -0.214 4.107 4.320 0.000 0.000 0.217 261 A C 2.180 179.795 177.584 0.051 0.000 1.181 261 A CA 1.719 53.781 52.037 0.041 0.000 0.623 261 A CB -0.398 18.619 19.000 0.028 0.000 0.818 261 A HN 0.581 nan 8.150 nan 0.000 0.443 262 E N -0.053 120.171 120.200 0.040 0.000 2.106 262 E HA -0.110 4.240 4.350 0.000 0.000 0.192 262 E C 2.334 178.982 176.600 0.080 0.000 0.984 262 E CA 1.064 57.492 56.400 0.047 0.000 0.806 262 E CB -0.486 29.230 29.700 0.027 0.000 0.750 262 E HN 0.602 nan 8.360 nan 0.000 0.458 263 A N 1.829 124.699 122.820 0.083 0.000 1.877 263 A HA -0.230 4.090 4.320 0.000 0.000 0.216 263 A C 2.061 179.840 177.584 0.326 0.000 1.186 263 A CA 1.587 53.720 52.037 0.160 0.000 0.620 263 A CB -0.478 18.536 19.000 0.023 0.000 0.822 263 A HN 0.199 nan 8.150 nan 0.000 0.443 264 E N -0.263 120.068 120.200 0.219 0.000 2.051 264 E HA -0.127 4.223 4.350 0.000 0.000 0.192 264 E C 2.307 178.980 176.600 0.122 0.000 0.991 264 E CA 1.032 57.534 56.400 0.169 0.000 0.799 264 E CB -0.322 29.447 29.700 0.115 0.000 0.748 264 E HN 0.609 nan 8.360 nan 0.000 0.449 265 A N 1.458 124.338 122.820 0.100 0.000 1.972 265 A HA -0.107 4.213 4.320 0.000 0.000 0.219 265 A C 2.389 180.020 177.584 0.079 0.000 1.169 265 A CA 1.535 53.615 52.037 0.072 0.000 0.635 265 A CB -0.607 18.425 19.000 0.054 0.000 0.810 265 A HN 0.293 nan 8.150 nan 0.000 0.446 266 A N -0.177 122.713 122.820 0.115 0.000 1.978 266 A HA -0.044 4.276 4.320 0.000 0.000 0.220 266 A C 1.802 179.456 177.584 0.116 0.000 1.170 266 A CA 1.438 53.547 52.037 0.121 0.000 0.636 266 A CB -0.534 18.574 19.000 0.181 0.000 0.810 266 A HN 0.501 nan 8.150 nan 0.000 0.448 267 L N -0.701 120.603 121.223 0.134 0.000 2.627 267 L HA 0.136 4.476 4.340 0.000 0.000 0.232 267 L C 2.443 179.388 176.870 0.124 0.000 1.150 267 L CA 0.204 55.151 54.840 0.177 0.000 0.917 267 L CB -0.397 41.722 42.059 0.100 0.000 1.104 267 L HN 0.390 nan 8.230 nan 0.000 0.445 268 A N 1.190 124.037 122.820 0.046 0.000 1.940 268 A HA -0.111 4.209 4.320 0.000 0.000 0.219 268 A C 0.000 177.559 177.584 -0.043 0.000 1.176 268 A CA 1.414 53.458 52.037 0.011 0.000 0.631 268 A CB -1.417 17.584 19.000 0.003 0.000 0.814 268 A HN 0.314 nan 8.150 nan 0.000 0.446 269 P HA -0.117 nan 4.420 nan 0.000 0.225 269 P C 0.412 177.545 177.300 -0.278 0.000 1.148 269 P CA 0.897 63.853 63.100 -0.240 0.000 0.779 269 P CB -0.150 31.333 31.700 -0.361 0.000 0.780 270 Y N -1.210 119.048 120.300 -0.069 0.000 2.523 270 Y HA 0.227 4.777 4.550 0.000 0.000 0.279 270 Y C 1.997 177.849 175.900 -0.080 0.000 1.139 270 Y CA 0.697 58.739 58.100 -0.098 0.000 1.296 270 Y CB -0.797 37.586 38.460 -0.129 0.000 1.045 270 Y HN -0.024 nan 8.280 nan 0.000 0.538 271 G N 0.506 109.346 108.800 0.066 0.000 2.552 271 G HA2 -0.328 3.632 3.960 0.000 0.000 0.265 271 G HA3 -0.328 3.632 3.960 0.000 0.000 0.265 271 G C 0.891 175.811 174.900 0.033 0.000 1.234 271 G CA 0.308 45.427 45.100 0.031 0.000 0.944 271 G HN 0.220 nan 8.290 nan 0.000 0.568 272 E N 0.619 120.826 120.200 0.012 0.000 2.347 272 E HA 0.062 4.412 4.350 0.000 0.000 0.196 272 E C 2.830 179.421 176.600 -0.016 0.000 1.008 272 E CA 1.309 57.709 56.400 -0.000 0.000 0.852 272 E CB -0.502 29.196 29.700 -0.004 0.000 0.783 272 E HN 0.862 nan 8.360 nan 0.000 0.505 273 A N 1.078 123.887 122.820 -0.019 0.000 2.131 273 A HA -0.074 4.246 4.320 0.000 0.000 0.220 273 A C 2.199 179.719 177.584 -0.106 0.000 1.158 273 A CA 1.376 53.378 52.037 -0.059 0.000 0.665 273 A CB -0.276 18.687 19.000 -0.062 0.000 0.795 273 A HN 0.203 nan 8.150 nan 0.000 0.460 274 A N 0.319 123.095 122.820 -0.073 0.000 2.235 274 A HA 0.145 4.465 4.320 0.000 0.000 0.208 274 A C 2.184 179.709 177.584 -0.097 0.000 1.172 274 A CA 1.264 53.227 52.037 -0.123 0.000 0.786 274 A CB -0.799 18.176 19.000 -0.041 0.000 0.804 274 A HN 0.903 nan 8.150 nan 0.000 0.479 275 S N -0.754 114.910 115.700 -0.059 0.000 2.419 275 S HA -0.151 4.320 4.470 0.000 0.000 0.233 275 S C 1.703 176.298 174.600 -0.009 0.000 1.016 275 S CA 1.948 60.133 58.200 -0.024 0.000 0.974 275 S CB -0.823 62.369 63.200 -0.014 0.000 0.786 275 S HN 0.464 nan 8.310 nan 0.000 0.492 276 T N 2.864 117.398 114.554 -0.033 0.000 2.809 276 T HA 0.224 4.574 4.350 0.000 0.000 0.260 276 T C 1.761 176.495 174.700 0.056 0.000 1.039 276 T CA 1.148 63.259 62.100 0.018 0.000 1.141 276 T CB -0.478 68.376 68.868 -0.022 0.000 0.869 276 T HN 0.289 nan 8.240 nan 0.000 0.437 277 L N 0.580 121.763 121.223 -0.068 0.000 2.042 277 L HA -0.101 4.239 4.340 0.000 0.000 0.210 277 L C 2.892 179.797 176.870 0.058 0.000 1.076 277 L CA 1.428 56.218 54.840 -0.084 0.000 0.749 277 L CB -0.516 41.271 42.059 -0.453 0.000 0.893 277 L HN 0.150 nan 8.230 nan 0.000 0.432 278 R N -0.140 120.368 120.500 0.014 0.000 2.081 278 R HA -0.137 4.203 4.340 0.000 0.000 0.235 278 R C 2.442 178.828 176.300 0.143 0.000 1.131 278 R CA 1.351 57.513 56.100 0.103 0.000 0.960 278 R CB -0.505 29.828 30.300 0.056 0.000 0.856 278 R HN 0.372 nan 8.270 nan 0.000 0.436 279 A N 0.466 123.359 122.820 0.121 0.000 1.930 279 A HA -0.194 4.126 4.320 0.000 0.000 0.217 279 A C 2.367 180.073 177.584 0.204 0.000 1.175 279 A CA 1.380 53.496 52.037 0.132 0.000 0.627 279 A CB -0.971 18.084 19.000 0.090 0.000 0.815 279 A HN 0.552 nan 8.150 nan 0.000 0.443 280 C N -0.542 118.920 119.300 0.270 0.000 2.413 280 C HA 0.007 4.467 4.460 0.000 0.000 0.276 280 C C 3.149 178.346 174.990 0.346 0.000 1.248 280 C CA 1.367 60.611 59.018 0.378 0.000 1.742 280 C CB -1.332 26.716 27.740 0.513 0.000 2.017 280 C HN 0.672 nan 8.230 nan 0.000 0.481 281 A N 0.389 123.393 122.820 0.308 0.000 1.902 281 A HA -0.150 4.170 4.320 0.000 0.000 0.217 281 A C 2.322 179.991 177.584 0.143 0.000 1.181 281 A CA 1.530 53.692 52.037 0.209 0.000 0.623 281 A CB -0.660 18.492 19.000 0.254 0.000 0.818 281 A HN 0.745 nan 8.150 nan 0.000 0.443 282 R N -2.042 118.551 120.500 0.156 0.000 2.152 282 R HA -0.142 4.198 4.340 0.000 0.000 0.232 282 R C 2.066 178.444 176.300 0.130 0.000 1.117 282 R CA 1.598 57.768 56.100 0.116 0.000 0.981 282 R CB -0.431 29.934 30.300 0.109 0.000 0.870 282 R HN 0.832 nan 8.270 nan 0.000 0.451 283 Y N 1.051 121.377 120.300 0.043 0.000 2.365 283 Y HA -0.116 4.434 4.550 0.000 0.000 0.293 283 Y C 2.047 177.962 175.900 0.024 0.000 1.119 283 Y CA 0.735 58.847 58.100 0.021 0.000 1.203 283 Y CB 0.046 38.508 38.460 0.003 0.000 1.026 283 Y HN -0.124 nan 8.280 nan 0.000 0.549 284 V N 0.784 120.544 119.914 -0.257 0.000 2.720 284 V HA -0.223 3.897 4.120 0.000 0.000 0.256 284 V C 1.647 177.607 176.094 -0.223 0.000 1.082 284 V CA 1.903 64.020 62.300 -0.306 0.000 1.101 284 V CB -1.329 30.483 31.823 -0.018 0.000 0.693 284 V HN 0.577 nan 8.190 nan 0.000 0.479 285 I N -2.075 118.415 120.570 -0.133 0.000 3.861 285 I HA 0.494 4.664 4.170 0.000 0.000 0.329 285 I C 0.424 176.491 176.117 -0.083 0.000 1.321 285 I CA -0.278 60.961 61.300 -0.102 0.000 1.126 285 I CB -0.694 37.270 38.000 -0.059 0.000 1.018 285 I HN 0.442 nan 8.210 nan 0.000 0.407 286 E N 0.000 120.140 120.200 -0.100 0.000 2.725 286 E HA 0.000 4.350 4.350 0.000 0.000 0.291 286 E CA 0.000 56.380 56.400 -0.033 0.000 0.976 286 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 286 E HN 0.000 nan 8.360 nan 0.000 0.440