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 1nnf_1_A DATA FIRST_RESID 1 DATA SEQUENCE DITVYNGQQK EAATAVAKAF EQETGIKVTL NSGKSEQLAG QLKEEGDKTP DATA SEQUENCE ADVFYTEQTA TFADLSEAGL LAPISEQTIQ QTAQKGVPLA PKKDWIALSG DATA SEQUENCE RSRVVVYDHT KLSEKDMEKS VLDYATPKWK GKIGYVSTSG AFLEQVVALS DATA SEQUENCE KMKGDKVALN WLKGLKENGK LYAKNSVALQ AVENGEVPAA LINNYYWYNL DATA SEQUENCE AKEKGVENLK SRLYFVRHQD PGALVSYSGA AVLKASKNQA EAQKFVDFLA DATA SEQUENCE SKKGQEALVA ARAEYPLRAD VVSPFNLEPY EKLEAPVVSA TTAQDKEHAI DATA SEQUENCE KLIEEAGL 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.298 176.300 -0.004 0.000 2.045 1 D CA 0.000 54.002 54.000 0.003 0.000 0.868 1 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 2 I N -2.805 117.747 120.570 -0.030 0.000 2.934 2 I HA 0.783 4.956 4.170 0.005 0.000 0.306 2 I C -0.699 175.366 176.117 -0.087 0.000 1.110 2 I CA -0.601 60.659 61.300 -0.067 0.000 1.019 2 I CB 2.603 40.532 38.000 -0.119 0.000 1.227 2 I HN 0.072 nan 8.210 nan 0.000 0.434 3 T N 3.240 117.756 114.554 -0.063 0.000 2.779 3 T HA 0.567 4.920 4.350 0.005 0.000 0.280 3 T C -0.535 174.158 174.700 -0.011 0.000 0.987 3 T CA -0.411 61.680 62.100 -0.015 0.000 0.966 3 T CB 1.641 70.531 68.868 0.037 0.000 0.933 3 T HN 0.409 nan 8.240 nan 0.000 0.442 4 V N 4.690 124.624 119.914 0.034 0.000 2.378 4 V HA 0.324 4.447 4.120 0.005 0.000 0.288 4 V C -0.911 175.384 176.094 0.334 0.000 1.016 4 V CA -1.055 61.309 62.300 0.107 0.000 0.840 4 V CB 0.783 32.580 31.823 -0.043 0.000 0.994 4 V HN 0.729 nan 8.190 nan 0.000 0.431 5 Y N 3.547 123.944 120.300 0.162 0.000 2.402 5 Y HA 0.300 4.855 4.550 0.009 0.000 0.333 5 Y C 0.637 176.760 175.900 0.371 0.000 1.076 5 Y CA -0.715 57.498 58.100 0.188 0.000 1.299 5 Y CB 0.483 38.988 38.460 0.075 0.000 1.197 5 Y HN 0.724 nan 8.280 nan 0.000 0.517 6 N N 1.395 120.332 118.700 0.396 0.000 2.483 6 N HA 0.347 5.090 4.740 0.005 0.000 0.267 6 N C 0.563 176.234 175.510 0.268 0.000 0.998 6 N CA -0.199 53.075 53.050 0.373 0.000 0.918 6 N CB 1.142 39.802 38.487 0.288 0.000 1.215 6 N HN 0.703 nan 8.380 nan 0.000 0.500 7 G N 1.515 110.470 108.800 0.259 0.000 2.939 7 G HA2 -0.058 3.905 3.960 0.005 0.000 0.210 7 G HA3 -0.058 3.905 3.960 0.005 0.000 0.210 7 G C 0.501 175.404 174.900 0.005 0.000 1.160 7 G CA 0.107 45.284 45.100 0.128 0.000 0.770 7 G HN 0.556 nan 8.290 nan 0.000 0.543 8 Q N 0.655 120.445 119.800 -0.017 0.000 2.368 8 Q HA 0.233 4.576 4.340 0.005 0.000 0.237 8 Q C 0.530 176.530 176.000 0.001 0.000 0.987 8 Q CA -0.518 55.235 55.803 -0.084 0.000 0.896 8 Q CB 0.454 29.072 28.738 -0.200 0.000 1.241 8 Q HN 0.283 nan 8.270 nan 0.000 0.485 9 Q N 1.164 120.937 119.800 -0.045 0.000 2.310 9 Q HA -0.092 4.251 4.340 0.005 0.000 0.315 9 Q C 0.397 176.418 176.000 0.034 0.000 1.081 9 Q CA 1.062 56.850 55.803 -0.024 0.000 0.981 9 Q CB 0.674 29.363 28.738 -0.081 0.000 1.184 9 Q HN 0.827 nan 8.270 nan 0.000 0.389 10 K N 3.746 124.170 120.400 0.040 0.000 2.147 10 K HA -0.207 4.116 4.320 0.005 0.000 0.205 10 K C 2.009 178.650 176.600 0.067 0.000 1.049 10 K CA 2.112 58.436 56.287 0.062 0.000 0.936 10 K CB -1.285 31.242 32.500 0.045 0.000 0.722 10 K HN 0.863 nan 8.250 nan 0.000 0.446 11 E N 0.499 120.728 120.200 0.049 0.000 2.077 11 E HA 0.144 4.497 4.350 0.005 0.000 0.193 11 E C 2.514 179.160 176.600 0.075 0.000 0.989 11 E CA 1.709 58.142 56.400 0.054 0.000 0.800 11 E CB -0.977 28.747 29.700 0.041 0.000 0.746 11 E HN 0.855 nan 8.360 nan 0.000 0.452 12 A N 0.883 123.748 122.820 0.075 0.000 1.877 12 A HA 0.264 4.587 4.320 0.005 0.000 0.216 12 A C 2.840 180.537 177.584 0.188 0.000 1.186 12 A CA 2.528 54.633 52.037 0.112 0.000 0.620 12 A CB -0.755 18.291 19.000 0.076 0.000 0.822 12 A HN 1.010 nan 8.150 nan 0.000 0.443 13 A N -1.078 121.880 122.820 0.231 0.000 1.902 13 A HA -0.075 4.248 4.320 0.005 0.000 0.217 13 A C 2.293 179.948 177.584 0.120 0.000 1.181 13 A CA 2.266 54.448 52.037 0.241 0.000 0.623 13 A CB -1.252 17.917 19.000 0.282 0.000 0.818 13 A HN 0.426 nan 8.150 nan 0.000 0.443 14 T N 0.266 114.884 114.554 0.106 0.000 2.746 14 T HA -0.015 4.338 4.350 0.005 0.000 0.267 14 T C 2.215 176.971 174.700 0.095 0.000 1.039 14 T CA 1.526 63.675 62.100 0.082 0.000 1.142 14 T CB -0.415 68.493 68.868 0.067 0.000 0.866 14 T HN 0.595 nan 8.240 nan 0.000 0.444 15 A N 1.559 124.443 122.820 0.108 0.000 1.877 15 A HA -0.066 4.257 4.320 0.005 0.000 0.216 15 A C 2.672 180.353 177.584 0.162 0.000 1.186 15 A CA 1.914 54.023 52.037 0.119 0.000 0.620 15 A CB -1.054 18.014 19.000 0.113 0.000 0.822 15 A HN 0.488 nan 8.150 nan 0.000 0.443 16 V N -2.477 117.544 119.914 0.178 0.000 2.548 16 V HA 0.015 4.138 4.120 0.005 0.000 0.249 16 V C 2.511 178.810 176.094 0.341 0.000 1.055 16 V CA 1.706 64.164 62.300 0.263 0.000 1.065 16 V CB -1.435 30.481 31.823 0.155 0.000 0.681 16 V HN 0.507 nan 8.190 nan 0.000 0.462 17 A N 0.626 123.586 122.820 0.233 0.000 1.933 17 A HA -0.150 4.173 4.320 0.005 0.000 0.218 17 A C 2.337 180.029 177.584 0.180 0.000 1.175 17 A CA 2.087 54.250 52.037 0.210 0.000 0.628 17 A CB -0.518 18.520 19.000 0.064 0.000 0.814 17 A HN 0.622 nan 8.150 nan 0.000 0.444 18 K N -0.447 120.034 120.400 0.135 0.000 2.062 18 K HA 0.036 4.359 4.320 0.005 0.000 0.205 18 K C 2.314 178.962 176.600 0.080 0.000 1.051 18 K CA 0.956 57.295 56.287 0.086 0.000 0.941 18 K CB -0.280 32.264 32.500 0.072 0.000 0.719 18 K HN 0.416 nan 8.250 nan 0.000 0.440 19 A N 1.099 124.014 122.820 0.159 0.000 1.933 19 A HA -0.176 4.146 4.320 0.005 0.000 0.218 19 A C 1.959 179.504 177.584 -0.066 0.000 1.175 19 A CA 1.122 53.277 52.037 0.196 0.000 0.628 19 A CB -0.605 18.661 19.000 0.444 0.000 0.814 19 A HN 0.337 nan 8.150 nan 0.000 0.444 20 F N 1.034 120.710 119.950 -0.456 0.000 2.084 20 F HA -0.115 4.415 4.527 0.006 0.000 0.296 20 F C 2.069 177.616 175.800 -0.423 0.000 1.111 20 F CA 2.060 59.488 58.000 -0.953 0.000 1.224 20 F CB -0.465 38.266 39.000 -0.449 0.000 0.991 20 F HN 0.349 nan 8.300 nan 0.000 0.471 21 E N -0.467 119.588 120.200 -0.242 0.000 2.331 21 E HA -0.259 4.094 4.350 0.005 0.000 0.199 21 E C 2.050 178.498 176.600 -0.252 0.000 1.008 21 E CA 1.054 57.296 56.400 -0.263 0.000 0.843 21 E CB -0.228 29.421 29.700 -0.085 0.000 0.761 21 E HN 0.550 nan 8.360 nan 0.000 0.507 22 Q N 0.786 120.457 119.800 -0.215 0.000 2.324 22 Q HA -0.108 4.235 4.340 0.005 0.000 0.207 22 Q C 1.790 177.700 176.000 -0.150 0.000 0.928 22 Q CA 0.938 56.662 55.803 -0.133 0.000 0.890 22 Q CB 0.270 28.977 28.738 -0.051 0.000 1.001 22 Q HN 0.076 nan 8.270 nan 0.000 0.517 23 E N 0.706 120.779 120.200 -0.211 0.000 2.208 23 E HA -0.082 4.271 4.350 0.005 0.000 0.193 23 E C 1.484 177.949 176.600 -0.224 0.000 0.988 23 E CA 1.984 58.292 56.400 -0.153 0.000 0.828 23 E CB 0.037 29.690 29.700 -0.078 0.000 0.763 23 E HN 0.491 nan 8.360 nan 0.000 0.478 24 T N -5.557 108.753 114.554 -0.406 0.000 2.966 24 T HA 0.329 4.682 4.350 0.005 0.000 0.254 24 T C 1.579 176.080 174.700 -0.332 0.000 0.961 24 T CA 0.513 62.363 62.100 -0.416 0.000 0.915 24 T CB 0.295 68.716 68.868 -0.745 0.000 1.186 24 T HN 0.312 nan 8.240 nan 0.000 0.505 25 G N 1.846 110.451 108.800 -0.325 0.000 2.184 25 G HA2 -0.207 3.756 3.960 0.005 0.000 0.264 25 G HA3 -0.207 3.756 3.960 0.005 0.000 0.264 25 G C 0.015 174.787 174.900 -0.214 0.000 0.975 25 G CA 0.261 45.231 45.100 -0.217 0.000 0.642 25 G HN 0.701 nan 8.290 nan 0.000 0.536 26 I N 1.538 121.908 120.570 -0.332 0.000 2.352 26 I HA 0.544 4.717 4.170 0.005 0.000 0.290 26 I C 0.988 177.041 176.117 -0.106 0.000 1.036 26 I CA 0.009 61.191 61.300 -0.197 0.000 1.336 26 I CB 1.006 38.905 38.000 -0.168 0.000 1.407 26 I HN 0.275 nan 8.210 nan 0.000 0.497 27 K N 5.908 126.283 120.400 -0.041 0.000 2.237 27 K HA 0.594 4.917 4.320 0.005 0.000 0.270 27 K C -0.638 175.960 176.600 -0.003 0.000 1.015 27 K CA -0.345 55.930 56.287 -0.020 0.000 0.949 27 K CB 0.953 33.438 32.500 -0.027 0.000 0.976 27 K HN 0.443 nan 8.250 nan 0.000 0.472 28 V N 2.391 122.290 119.914 -0.025 0.000 2.448 28 V HA 0.451 4.574 4.120 0.005 0.000 0.295 28 V C -0.034 176.015 176.094 -0.075 0.000 1.025 28 V CA -0.744 61.489 62.300 -0.113 0.000 0.859 28 V CB 2.015 33.709 31.823 -0.215 0.000 0.988 28 V HN 0.925 nan 8.190 nan 0.000 0.431 29 T N 6.537 121.049 114.554 -0.070 0.000 2.758 29 T HA 0.578 4.931 4.350 0.005 0.000 0.285 29 T C -0.256 174.436 174.700 -0.014 0.000 0.981 29 T CA -0.239 61.845 62.100 -0.027 0.000 0.965 29 T CB 0.589 69.453 68.868 -0.006 0.000 0.927 29 T HN 0.343 nan 8.240 nan 0.000 0.448 30 L N 4.275 125.500 121.223 0.003 0.000 2.276 30 L HA 0.456 4.799 4.340 0.005 0.000 0.286 30 L C 0.107 177.003 176.870 0.042 0.000 1.061 30 L CA -0.821 54.041 54.840 0.037 0.000 0.807 30 L CB 0.584 42.668 42.059 0.042 0.000 1.177 30 L HN 0.492 nan 8.230 nan 0.000 0.429 31 N N 1.874 120.611 118.700 0.062 0.000 2.564 31 N HA 0.298 5.041 4.740 0.005 0.000 0.248 31 N C -0.951 174.535 175.510 -0.040 0.000 0.986 31 N CA -0.255 52.779 53.050 -0.026 0.000 0.921 31 N CB 1.803 40.221 38.487 -0.116 0.000 1.136 31 N HN 0.423 nan 8.380 nan 0.000 0.509 32 S N 0.175 115.863 115.700 -0.019 0.000 2.578 32 S HA 0.926 5.399 4.470 0.005 0.000 0.283 32 S C 0.621 175.208 174.600 -0.022 0.000 1.195 32 S CA -0.548 57.661 58.200 0.016 0.000 1.050 32 S CB 1.715 64.939 63.200 0.038 0.000 1.012 32 S HN 0.685 nan 8.310 nan 0.000 0.511 33 G N 1.215 110.020 108.800 0.009 0.000 2.428 33 G HA2 0.375 4.338 3.960 0.005 0.000 0.304 33 G HA3 0.375 4.338 3.960 0.005 0.000 0.304 33 G C -1.964 172.953 174.900 0.028 0.000 1.303 33 G CA -0.955 44.140 45.100 -0.007 0.000 0.825 33 G HN 0.529 nan 8.290 nan 0.000 0.484 34 K N 0.644 121.054 120.400 0.018 0.000 2.298 34 K HA 0.363 4.686 4.320 0.005 0.000 0.280 34 K C 1.163 177.803 176.600 0.067 0.000 1.032 34 K CA -0.090 56.217 56.287 0.032 0.000 0.958 34 K CB 1.442 33.953 32.500 0.018 0.000 0.978 34 K HN 0.303 nan 8.250 nan 0.000 0.472 35 S N 2.391 118.149 115.700 0.096 0.000 2.370 35 S HA -0.172 4.301 4.470 0.005 0.000 0.226 35 S C 1.419 176.121 174.600 0.169 0.000 1.033 35 S CA 1.386 59.714 58.200 0.214 0.000 1.011 35 S CB -0.077 63.179 63.200 0.094 0.000 0.852 35 S HN 0.587 nan 8.310 nan 0.000 0.457 36 E N 0.625 120.868 120.200 0.072 0.000 2.110 36 E HA -0.171 4.181 4.350 0.005 0.000 0.193 36 E C 2.343 178.957 176.600 0.023 0.000 0.988 36 E CA 0.786 57.213 56.400 0.045 0.000 0.804 36 E CB -0.121 29.594 29.700 0.025 0.000 0.745 36 E HN 0.371 nan 8.360 nan 0.000 0.458 37 Q N 1.051 120.858 119.800 0.011 0.000 2.079 37 Q HA -0.163 4.180 4.340 0.005 0.000 0.200 37 Q C 2.243 178.217 176.000 -0.044 0.000 0.974 37 Q CA 1.179 56.974 55.803 -0.014 0.000 0.840 37 Q CB -0.120 28.606 28.738 -0.019 0.000 0.898 37 Q HN 0.340 nan 8.270 nan 0.000 0.430 38 L N 0.346 121.532 121.223 -0.061 0.000 2.083 38 L HA -0.162 4.180 4.340 0.005 0.000 0.209 38 L C 2.642 179.360 176.870 -0.255 0.000 1.083 38 L CA 1.119 55.868 54.840 -0.152 0.000 0.752 38 L CB -0.661 41.307 42.059 -0.152 0.000 0.899 38 L HN 0.189 nan 8.230 nan 0.000 0.433 39 A N 0.317 122.994 122.820 -0.240 0.000 1.902 39 A HA -0.120 4.203 4.320 0.005 0.000 0.217 39 A C 2.416 179.960 177.584 -0.067 0.000 1.181 39 A CA 1.691 53.623 52.037 -0.176 0.000 0.623 39 A CB -1.253 17.770 19.000 0.038 0.000 0.818 39 A HN 0.436 nan 8.150 nan 0.000 0.443 40 G N -0.895 107.885 108.800 -0.033 0.000 2.418 40 G HA2 -0.290 3.673 3.960 0.005 0.000 0.217 40 G HA3 -0.290 3.673 3.960 0.005 0.000 0.217 40 G C 1.639 176.533 174.900 -0.010 0.000 1.158 40 G CA 1.135 46.228 45.100 -0.011 0.000 0.771 40 G HN 0.635 nan 8.290 nan 0.000 0.545 41 Q N -0.312 119.479 119.800 -0.015 0.000 2.079 41 Q HA 0.035 4.378 4.340 0.005 0.000 0.200 41 Q C 2.557 178.585 176.000 0.046 0.000 0.974 41 Q CA 0.793 56.608 55.803 0.020 0.000 0.840 41 Q CB -0.198 28.554 28.738 0.022 0.000 0.898 41 Q HN 0.505 nan 8.270 nan 0.000 0.430 42 L N 0.498 121.729 121.223 0.013 0.000 2.083 42 L HA -0.197 4.146 4.340 0.005 0.000 0.209 42 L C 2.933 179.792 176.870 -0.018 0.000 1.083 42 L CA 1.703 56.523 54.840 -0.033 0.000 0.752 42 L CB -0.669 41.309 42.059 -0.134 0.000 0.899 42 L HN 0.229 nan 8.230 nan 0.000 0.433 43 K N 0.236 120.632 120.400 -0.007 0.000 2.057 43 K HA -0.201 4.122 4.320 0.005 0.000 0.206 43 K C 1.926 178.532 176.600 0.009 0.000 1.050 43 K CA 1.627 57.919 56.287 0.008 0.000 0.935 43 K CB -0.772 31.737 32.500 0.015 0.000 0.715 43 K HN 0.493 nan 8.250 nan 0.000 0.439 44 E N 0.218 120.424 120.200 0.010 0.000 2.072 44 E HA -0.190 4.163 4.350 0.005 0.000 0.191 44 E C 2.023 178.631 176.600 0.013 0.000 0.985 44 E CA 1.247 57.654 56.400 0.012 0.000 0.801 44 E CB 0.028 29.735 29.700 0.013 0.000 0.750 44 E HN 0.738 nan 8.360 nan 0.000 0.452 45 E N -0.216 119.994 120.200 0.017 0.000 2.150 45 E HA -0.032 4.321 4.350 0.005 0.000 0.193 45 E C 1.328 177.930 176.600 0.003 0.000 0.985 45 E CA 0.377 56.787 56.400 0.016 0.000 0.814 45 E CB -0.145 29.572 29.700 0.028 0.000 0.752 45 E HN 0.419 nan 8.360 nan 0.000 0.466 46 G N 2.247 111.045 108.800 -0.002 0.000 2.651 46 G HA2 -0.450 3.513 3.960 0.005 0.000 0.315 46 G HA3 -0.450 3.513 3.960 0.005 0.000 0.315 46 G C 0.593 175.488 174.900 -0.009 0.000 1.258 46 G CA 0.857 45.955 45.100 -0.003 0.000 1.002 46 G HN 0.469 nan 8.290 nan 0.000 0.551 47 D N 0.550 120.947 120.400 -0.004 0.000 2.371 47 D HA 0.042 4.685 4.640 0.005 0.000 0.221 47 D C 1.612 177.907 176.300 -0.009 0.000 0.986 47 D CA 1.345 55.341 54.000 -0.007 0.000 0.899 47 D CB 0.011 40.810 40.800 -0.002 0.000 0.902 47 D HN 0.388 nan 8.370 nan 0.000 0.530 48 K N -0.081 120.315 120.400 -0.007 0.000 2.372 48 K HA 0.093 4.416 4.320 0.005 0.000 0.200 48 K C 0.513 177.108 176.600 -0.008 0.000 1.022 48 K CA -0.120 56.164 56.287 -0.004 0.000 1.125 48 K CB 0.174 32.676 32.500 0.003 0.000 0.855 48 K HN 0.132 nan 8.250 nan 0.000 0.524 49 T N 3.371 117.910 114.554 -0.026 0.000 2.930 49 T HA 0.086 4.439 4.350 0.005 0.000 0.306 49 T C -1.578 173.086 174.700 -0.060 0.000 1.045 49 T CA -1.105 60.966 62.100 -0.049 0.000 1.134 49 T CB 0.812 69.611 68.868 -0.116 0.000 0.961 49 T HN 0.032 nan 8.240 nan 0.000 0.545 50 P HA 0.248 nan 4.420 nan 0.000 0.249 50 P C -0.044 177.192 177.300 -0.107 0.000 1.229 50 P CA -0.117 62.965 63.100 -0.031 0.000 0.788 50 P CB -0.007 31.719 31.700 0.043 0.000 1.072 51 A N 0.851 123.480 122.820 -0.317 0.000 2.440 51 A HA 0.139 4.462 4.320 0.005 0.000 0.251 51 A C 0.994 178.444 177.584 -0.224 0.000 1.089 51 A CA -0.020 51.730 52.037 -0.479 0.000 0.779 51 A CB 0.171 18.487 19.000 -1.139 0.000 1.022 51 A HN -0.042 nan 8.150 nan 0.000 0.492 52 D N 0.850 121.174 120.400 -0.126 0.000 2.259 52 D HA 0.128 4.771 4.640 0.005 0.000 0.216 52 D C 0.102 176.398 176.300 -0.006 0.000 0.961 52 D CA 1.263 55.229 54.000 -0.056 0.000 0.878 52 D CB 0.378 41.153 40.800 -0.041 0.000 1.009 52 D HN 0.280 nan 8.370 nan 0.000 0.490 53 V N 0.970 120.902 119.914 0.030 0.000 2.925 53 V HA 0.301 4.424 4.120 0.005 0.000 0.311 53 V C -1.302 174.968 176.094 0.294 0.000 1.104 53 V CA -0.972 61.427 62.300 0.165 0.000 0.954 53 V CB 3.024 34.988 31.823 0.236 0.000 1.022 53 V HN -0.073 nan 8.190 nan 0.000 0.427 54 F N 4.728 124.799 119.950 0.201 0.000 2.402 54 F HA 0.617 5.146 4.527 0.004 0.000 0.355 54 F C -1.175 174.900 175.800 0.459 0.000 1.123 54 F CA -1.730 56.459 58.000 0.315 0.000 1.021 54 F CB 1.043 40.239 39.000 0.326 0.000 1.160 54 F HN 0.522 nan 8.300 nan 0.000 0.451 55 Y N 5.117 125.583 120.300 0.278 0.000 2.328 55 Y HA 0.546 5.098 4.550 0.003 0.000 0.337 55 Y C -0.511 175.300 175.900 -0.149 0.000 0.966 55 Y CA -0.369 57.783 58.100 0.087 0.000 1.136 55 Y CB 1.247 39.835 38.460 0.213 0.000 1.170 55 Y HN 0.691 nan 8.280 nan 0.000 0.470 56 T N 4.432 118.627 114.554 -0.598 0.000 2.906 56 T HA 0.203 4.556 4.350 0.005 0.000 0.295 56 T C 0.481 174.835 174.700 -0.578 0.000 1.061 56 T CA -0.580 61.118 62.100 -0.670 0.000 1.000 56 T CB 1.166 69.358 68.868 -1.128 0.000 1.103 56 T HN 0.776 nan 8.240 nan 0.000 0.486 57 E N 2.253 122.204 120.200 -0.414 0.000 2.481 57 E HA 0.005 4.358 4.350 0.005 0.000 0.195 57 E C 0.253 176.679 176.600 -0.290 0.000 1.047 57 E CA 0.436 56.642 56.400 -0.323 0.000 0.867 57 E CB 0.266 29.827 29.700 -0.232 0.000 0.858 57 E HN 0.453 nan 8.360 nan 0.000 0.513 58 Q N 0.825 120.398 119.800 -0.380 0.000 2.444 58 Q HA 0.170 4.513 4.340 0.005 0.000 0.251 58 Q C 0.135 175.799 176.000 -0.560 0.000 0.939 58 Q CA 0.067 55.669 55.803 -0.335 0.000 0.740 58 Q CB 1.197 29.795 28.738 -0.234 0.000 1.308 58 Q HN 0.050 nan 8.270 nan 0.000 0.461 59 T N -0.203 114.040 114.554 -0.518 0.000 2.929 59 T HA -0.102 4.251 4.350 0.005 0.000 0.271 59 T C 1.583 175.827 174.700 -0.761 0.000 1.085 59 T CA 1.081 62.694 62.100 -0.810 0.000 1.125 59 T CB -0.119 68.387 68.868 -0.602 0.000 0.874 59 T HN 0.523 nan 8.240 nan 0.000 0.494 60 A N 2.324 124.890 122.820 -0.425 0.000 2.024 60 A HA -0.089 4.233 4.320 0.005 0.000 0.220 60 A C 2.670 180.097 177.584 -0.261 0.000 1.164 60 A CA 2.133 54.011 52.037 -0.264 0.000 0.643 60 A CB -1.472 17.448 19.000 -0.134 0.000 0.806 60 A HN 0.764 nan 8.150 nan 0.000 0.451 61 T N -3.961 110.371 114.554 -0.371 0.000 3.113 61 T HA 0.005 4.358 4.350 0.005 0.000 0.263 61 T C 1.238 175.866 174.700 -0.120 0.000 1.143 61 T CA 0.851 62.822 62.100 -0.216 0.000 1.090 61 T CB -0.543 68.239 68.868 -0.144 0.000 0.922 61 T HN 0.232 nan 8.240 nan 0.000 0.521 62 F N 1.852 121.661 119.950 -0.235 0.000 2.456 62 F HA 0.458 4.989 4.527 0.006 0.000 0.298 62 F C 2.686 178.435 175.800 -0.085 0.000 1.104 62 F CA -0.662 57.208 58.000 -0.217 0.000 1.435 62 F CB -1.120 37.446 39.000 -0.722 0.000 1.078 62 F HN 0.288 nan 8.300 nan 0.000 0.546 63 A N 0.227 123.092 122.820 0.075 0.000 1.883 63 A HA -0.219 4.104 4.320 0.005 0.000 0.217 63 A C 2.057 179.720 177.584 0.130 0.000 1.186 63 A CA 2.202 54.316 52.037 0.129 0.000 0.624 63 A CB -0.874 18.176 19.000 0.082 0.000 0.822 63 A HN 0.228 nan 8.150 nan 0.000 0.444 64 D N -0.108 120.354 120.400 0.103 0.000 2.144 64 D HA -0.104 4.539 4.640 0.005 0.000 0.199 64 D C 1.940 178.304 176.300 0.107 0.000 0.984 64 D CA 1.054 55.108 54.000 0.090 0.000 0.834 64 D CB -0.272 40.571 40.800 0.071 0.000 0.955 64 D HN 0.485 nan 8.370 nan 0.000 0.465 65 L N -0.060 121.253 121.223 0.149 0.000 2.072 65 L HA -0.100 4.243 4.340 0.005 0.000 0.205 65 L C 2.507 179.464 176.870 0.145 0.000 1.079 65 L CA 0.855 55.786 54.840 0.153 0.000 0.752 65 L CB -0.504 41.692 42.059 0.228 0.000 0.906 65 L HN -0.020 nan 8.230 nan 0.000 0.436 66 S N 0.041 115.852 115.700 0.185 0.000 2.368 66 S HA -0.212 4.261 4.470 0.005 0.000 0.225 66 S C 1.825 176.496 174.600 0.119 0.000 1.030 66 S CA 1.543 59.847 58.200 0.174 0.000 0.999 66 S CB -0.097 63.263 63.200 0.266 0.000 0.844 66 S HN 0.430 nan 8.310 nan 0.000 0.459 67 E N 0.456 120.723 120.200 0.112 0.000 2.204 67 E HA 0.043 4.396 4.350 0.005 0.000 0.194 67 E C 1.853 178.490 176.600 0.062 0.000 0.989 67 E CA 0.902 57.350 56.400 0.081 0.000 0.824 67 E CB -0.164 29.582 29.700 0.076 0.000 0.756 67 E HN 0.599 nan 8.360 nan 0.000 0.477 68 A N 0.093 122.952 122.820 0.065 0.000 2.251 68 A HA 0.312 4.635 4.320 0.005 0.000 0.209 68 A C 1.555 179.165 177.584 0.044 0.000 1.187 68 A CA 0.574 52.640 52.037 0.049 0.000 0.823 68 A CB -0.308 18.720 19.000 0.047 0.000 0.846 68 A HN 0.273 nan 8.150 nan 0.000 0.486 69 G N -0.778 108.052 108.800 0.050 0.000 2.176 69 G HA2 -0.244 3.719 3.960 0.005 0.000 0.252 69 G HA3 -0.244 3.719 3.960 0.005 0.000 0.252 69 G C 0.517 175.439 174.900 0.037 0.000 1.024 69 G CA 0.555 45.678 45.100 0.040 0.000 0.755 69 G HN 0.522 nan 8.290 nan 0.000 0.507 70 L N -0.996 120.257 121.223 0.049 0.000 2.607 70 L HA 0.409 4.752 4.340 0.005 0.000 0.228 70 L C 1.141 178.037 176.870 0.043 0.000 1.123 70 L CA 0.117 54.981 54.840 0.041 0.000 0.890 70 L CB 0.099 42.185 42.059 0.045 0.000 1.103 70 L HN 0.205 nan 8.230 nan 0.000 0.468 71 L N 0.063 121.318 121.223 0.052 0.000 2.329 71 L HA 0.636 4.979 4.340 0.005 0.000 0.279 71 L C 0.269 177.149 176.870 0.017 0.000 1.014 71 L CA -0.601 54.264 54.840 0.041 0.000 0.814 71 L CB 1.744 43.840 42.059 0.061 0.000 1.257 71 L HN -0.088 nan 8.230 nan 0.000 0.424 72 A N 4.019 126.842 122.820 0.004 0.000 2.322 72 A HA 0.678 5.001 4.320 0.005 0.000 0.269 72 A C -2.373 175.196 177.584 -0.024 0.000 1.094 72 A CA -1.321 50.712 52.037 -0.007 0.000 0.807 72 A CB -0.140 18.858 19.000 -0.004 0.000 1.047 72 A HN 0.423 nan 8.150 nan 0.000 0.487 73 P HA 0.323 nan 4.420 nan 0.000 0.272 73 P C -0.706 176.564 177.300 -0.050 0.000 1.223 73 P CA 0.242 63.310 63.100 -0.053 0.000 0.784 73 P CB 0.423 32.095 31.700 -0.047 0.000 0.923 74 I N 0.281 120.809 120.570 -0.071 0.000 2.607 74 I HA 0.206 4.379 4.170 0.005 0.000 0.305 74 I C 0.884 176.965 176.117 -0.060 0.000 0.995 74 I CA -0.949 60.315 61.300 -0.060 0.000 1.148 74 I CB 1.630 39.584 38.000 -0.077 0.000 1.323 74 I HN 0.276 nan 8.210 nan 0.000 0.461 75 S N 2.621 118.296 115.700 -0.042 0.000 2.546 75 S HA -0.074 4.399 4.470 0.005 0.000 0.290 75 S C 1.177 175.744 174.600 -0.054 0.000 1.290 75 S CA -0.116 58.061 58.200 -0.039 0.000 1.069 75 S CB 0.546 63.732 63.200 -0.022 0.000 0.846 75 S HN 0.697 nan 8.310 nan 0.000 0.495 76 E N 3.610 123.776 120.200 -0.056 0.000 2.114 76 E HA -0.228 4.125 4.350 0.005 0.000 0.199 76 E C 1.683 178.249 176.600 -0.055 0.000 1.008 76 E CA 2.046 58.408 56.400 -0.063 0.000 0.810 76 E CB -0.184 29.484 29.700 -0.053 0.000 0.739 76 E HN 0.765 nan 8.360 nan 0.000 0.456 77 Q N -0.322 119.453 119.800 -0.041 0.000 2.119 77 Q HA -0.069 4.274 4.340 0.005 0.000 0.201 77 Q C 2.300 178.277 176.000 -0.038 0.000 0.972 77 Q CA 1.872 57.655 55.803 -0.034 0.000 0.847 77 Q CB -0.713 28.012 28.738 -0.022 0.000 0.903 77 Q HN 0.361 nan 8.270 nan 0.000 0.433 78 T N 1.635 116.165 114.554 -0.039 0.000 2.770 78 T HA -0.010 4.343 4.350 0.005 0.000 0.263 78 T C 2.071 176.735 174.700 -0.060 0.000 1.039 78 T CA 0.724 62.798 62.100 -0.043 0.000 1.142 78 T CB -0.200 68.646 68.868 -0.037 0.000 0.868 78 T HN 0.162 nan 8.240 nan 0.000 0.435 79 I N 1.197 121.722 120.570 -0.075 0.000 2.264 79 I HA -0.204 3.969 4.170 0.005 0.000 0.248 79 I C 2.748 178.812 176.117 -0.088 0.000 1.111 79 I CA 1.092 62.333 61.300 -0.099 0.000 1.382 79 I CB -0.303 37.616 38.000 -0.134 0.000 1.060 79 I HN 0.156 nan 8.210 nan 0.000 0.418 80 Q N 0.270 120.027 119.800 -0.073 0.000 2.291 80 Q HA -0.166 4.177 4.340 0.005 0.000 0.205 80 Q C 2.139 178.107 176.000 -0.053 0.000 0.970 80 Q CA 0.965 56.731 55.803 -0.062 0.000 0.876 80 Q CB -0.221 28.487 28.738 -0.050 0.000 0.935 80 Q HN 0.550 nan 8.270 nan 0.000 0.455 81 Q N -0.439 119.329 119.800 -0.053 0.000 2.226 81 Q HA -0.076 4.267 4.340 0.005 0.000 0.204 81 Q C 1.543 177.510 176.000 -0.054 0.000 0.975 81 Q CA 1.725 57.498 55.803 -0.049 0.000 0.866 81 Q CB -0.220 28.487 28.738 -0.053 0.000 0.915 81 Q HN 0.544 nan 8.270 nan 0.000 0.440 82 T N -4.081 110.435 114.554 -0.064 0.000 3.132 82 T HA 0.519 4.872 4.350 0.005 0.000 0.274 82 T C 0.709 175.354 174.700 -0.091 0.000 1.011 82 T CA 0.180 62.234 62.100 -0.077 0.000 0.899 82 T CB 0.383 69.206 68.868 -0.075 0.000 1.089 82 T HN 0.112 nan 8.240 nan 0.000 0.543 83 A N 1.905 124.679 122.820 -0.076 0.000 3.135 83 A HA 0.342 4.664 4.320 0.005 0.000 0.253 83 A C 0.663 178.221 177.584 -0.043 0.000 1.638 83 A CA -0.542 51.449 52.037 -0.077 0.000 1.295 83 A CB -0.497 18.456 19.000 -0.078 0.000 1.106 83 A HN 0.608 nan 8.150 nan 0.000 0.648 84 Q N 0.746 120.526 119.800 -0.033 0.000 2.421 84 Q HA 0.101 4.444 4.340 0.005 0.000 0.255 84 Q C -0.226 175.821 176.000 0.078 0.000 1.013 84 Q CA 0.136 55.966 55.803 0.045 0.000 0.895 84 Q CB 0.836 29.644 28.738 0.117 0.000 1.271 84 Q HN 0.494 nan 8.270 nan 0.000 0.460 85 K N 0.227 120.682 120.400 0.093 0.000 2.484 85 K HA 0.027 4.350 4.320 0.005 0.000 0.280 85 K C 0.800 177.491 176.600 0.152 0.000 1.013 85 K CA 0.980 57.314 56.287 0.079 0.000 1.029 85 K CB 0.130 32.658 32.500 0.047 0.000 0.902 85 K HN 0.926 nan 8.250 nan 0.000 0.481 86 G N 1.205 110.068 108.800 0.105 0.000 2.254 86 G HA2 -0.246 3.717 3.960 0.005 0.000 0.225 86 G HA3 -0.246 3.717 3.960 0.005 0.000 0.225 86 G C 0.065 175.033 174.900 0.115 0.000 1.003 86 G CA -0.189 45.001 45.100 0.151 0.000 0.622 86 G HN 0.449 nan 8.290 nan 0.000 0.507 87 V N 3.782 123.710 119.914 0.023 0.000 2.508 87 V HA 0.419 4.541 4.120 0.005 0.000 0.281 87 V C -1.351 174.587 176.094 -0.261 0.000 1.041 87 V CA -1.002 61.151 62.300 -0.245 0.000 1.016 87 V CB 1.097 32.775 31.823 -0.242 0.000 0.984 87 V HN 0.232 nan 8.190 nan 0.000 0.478 88 P HA 0.245 nan 4.420 nan 0.000 0.268 88 P C -0.806 176.441 177.300 -0.088 0.000 1.204 88 P CA 0.062 63.087 63.100 -0.126 0.000 0.768 88 P CB 0.439 32.130 31.700 -0.015 0.000 0.842 89 L N 1.721 122.846 121.223 -0.163 0.000 2.346 89 L HA 0.612 4.955 4.340 0.005 0.000 0.276 89 L C 0.474 176.967 176.870 -0.628 0.000 1.006 89 L CA -1.326 53.274 54.840 -0.401 0.000 0.817 89 L CB 1.832 43.733 42.059 -0.263 0.000 1.272 89 L HN 0.318 nan 8.230 nan 0.000 0.421 90 A N 4.243 126.309 122.820 -1.257 0.000 2.491 90 A HA 0.326 4.649 4.320 0.005 0.000 0.261 90 A C -1.386 175.903 177.584 -0.491 0.000 1.101 90 A CA -1.003 50.315 52.037 -1.198 0.000 0.772 90 A CB -0.173 17.753 19.000 -1.789 0.000 1.043 90 A HN 0.628 nan 8.150 nan 0.000 0.501 91 P HA -0.154 nan 4.420 nan 0.000 0.218 91 P C 0.633 177.853 177.300 -0.133 0.000 1.148 91 P CA 1.421 64.441 63.100 -0.133 0.000 0.822 91 P CB 0.172 31.846 31.700 -0.043 0.000 0.784 92 K N -0.801 119.516 120.400 -0.138 0.000 2.417 92 K HA 0.181 4.504 4.320 0.005 0.000 0.196 92 K C 0.897 177.402 176.600 -0.158 0.000 1.023 92 K CA 0.491 56.714 56.287 -0.107 0.000 1.122 92 K CB -0.135 32.337 32.500 -0.047 0.000 0.850 92 K HN -0.050 nan 8.250 nan 0.000 0.521 93 K N 1.826 122.071 120.400 -0.258 0.000 3.069 93 K HA -0.162 4.161 4.320 0.005 0.000 0.267 93 K C 0.054 176.506 176.600 -0.247 0.000 1.082 93 K CA 1.710 57.834 56.287 -0.272 0.000 0.782 93 K CB -2.977 29.420 32.500 -0.173 0.000 1.230 93 K HN 0.664 nan 8.250 nan 0.000 0.488 94 D N -1.724 118.503 120.400 -0.290 0.000 2.501 94 D HA 0.257 4.900 4.640 0.005 0.000 0.224 94 D C 0.461 176.700 176.300 -0.102 0.000 1.202 94 D CA 0.256 54.169 54.000 -0.145 0.000 0.829 94 D CB -0.447 40.328 40.800 -0.042 0.000 1.023 94 D HN 1.103 nan 8.370 nan 0.000 0.499 95 W N -0.649 120.507 121.300 -0.240 0.000 2.989 95 W HA 0.606 5.266 4.660 -0.001 0.000 0.344 95 W C -2.200 174.194 176.519 -0.209 0.000 1.233 95 W CA -1.295 55.809 57.345 -0.402 0.000 1.187 95 W CB 0.533 29.495 29.460 -0.829 0.000 1.443 95 W HN -0.205 nan 8.180 nan 0.000 0.573 96 I N 2.037 122.765 120.570 0.264 0.000 2.569 96 I HA 0.618 4.790 4.170 0.005 0.000 0.290 96 I C -0.437 175.904 176.117 0.373 0.000 1.088 96 I CA -0.617 60.794 61.300 0.184 0.000 1.047 96 I CB 1.910 39.924 38.000 0.023 0.000 1.237 96 I HN 0.652 nan 8.210 nan 0.000 0.421 97 A N 6.968 129.981 122.820 0.321 0.000 2.401 97 A HA 0.536 4.859 4.320 0.005 0.000 0.259 97 A C 0.048 177.687 177.584 0.092 0.000 1.103 97 A CA -0.166 52.008 52.037 0.229 0.000 0.789 97 A CB 0.640 19.723 19.000 0.137 0.000 1.035 97 A HN 0.892 nan 8.150 nan 0.000 0.491 98 L N 1.431 122.700 121.223 0.077 0.000 2.730 98 L HA 0.212 4.555 4.340 0.005 0.000 0.236 98 L C 0.790 177.664 176.870 0.007 0.000 1.061 98 L CA 0.821 55.674 54.840 0.023 0.000 0.898 98 L CB 0.290 42.365 42.059 0.027 0.000 1.270 98 L HN 0.866 nan 8.230 nan 0.000 0.500 99 S N -1.351 114.366 115.700 0.028 0.000 2.643 99 S HA 0.791 5.263 4.470 0.005 0.000 0.270 99 S C -0.686 173.930 174.600 0.028 0.000 1.166 99 S CA -0.262 57.948 58.200 0.017 0.000 0.815 99 S CB 1.919 65.108 63.200 -0.018 0.000 1.139 99 S HN 0.043 nan 8.310 nan 0.000 0.472 100 G N -0.122 108.697 108.800 0.031 0.000 2.660 100 G HA2 0.713 4.676 3.960 0.005 0.000 0.294 100 G HA3 0.713 4.676 3.960 0.005 0.000 0.294 100 G C -1.695 173.265 174.900 0.099 0.000 1.369 100 G CA -1.013 44.048 45.100 -0.065 0.000 0.912 100 G HN 0.728 nan 8.290 nan 0.000 0.479 101 R N -0.011 120.502 120.500 0.022 0.000 2.670 101 R HA 0.697 5.040 4.340 0.005 0.000 0.289 101 R C -0.705 175.693 176.300 0.163 0.000 0.965 101 R CA -0.693 55.523 56.100 0.194 0.000 0.899 101 R CB 2.280 32.680 30.300 0.166 0.000 1.173 101 R HN 0.481 nan 8.270 nan 0.000 0.456 102 S N 1.446 117.322 115.700 0.294 0.000 2.503 102 S HA 0.412 4.885 4.470 0.005 0.000 0.301 102 S C -0.307 174.380 174.600 0.145 0.000 1.087 102 S CA -0.895 57.413 58.200 0.179 0.000 1.042 102 S CB 0.765 64.120 63.200 0.258 0.000 1.043 102 S HN 0.362 nan 8.310 nan 0.000 0.489 103 R N 1.771 122.305 120.500 0.056 0.000 2.734 103 R HA 0.413 4.755 4.340 0.005 0.000 0.266 103 R C -0.230 176.024 176.300 -0.077 0.000 1.044 103 R CA -0.088 56.014 56.100 0.004 0.000 1.128 103 R CB 0.329 30.615 30.300 -0.023 0.000 1.010 103 R HN 0.476 nan 8.270 nan 0.000 0.461 104 V N 0.988 120.805 119.914 -0.161 0.000 3.242 104 V HA 0.320 4.443 4.120 0.005 0.000 0.298 104 V C -1.293 174.632 176.094 -0.281 0.000 1.352 104 V CA -0.820 61.257 62.300 -0.372 0.000 1.052 104 V CB 2.902 34.378 31.823 -0.578 0.000 1.101 104 V HN 0.387 nan 8.190 nan 0.000 0.446 105 V N 3.766 123.499 119.914 -0.302 0.000 2.370 105 V HA 0.523 4.646 4.120 0.005 0.000 0.283 105 V C -0.047 175.954 176.094 -0.154 0.000 1.023 105 V CA -0.524 61.630 62.300 -0.243 0.000 0.857 105 V CB 1.473 33.120 31.823 -0.294 0.000 0.985 105 V HN 0.684 nan 8.190 nan 0.000 0.443 106 V N 7.607 127.436 119.914 -0.140 0.000 2.539 106 V HA 0.727 4.850 4.120 0.005 0.000 0.292 106 V C -0.858 175.249 176.094 0.021 0.000 1.045 106 V CA -0.169 62.049 62.300 -0.137 0.000 0.945 106 V CB 1.383 33.125 31.823 -0.134 0.000 0.993 106 V HN 0.883 nan 8.190 nan 0.000 0.464 107 Y N 2.756 123.003 120.300 -0.089 0.000 2.562 107 Y HA 0.638 5.191 4.550 0.005 0.000 0.345 107 Y C -0.827 175.095 175.900 0.038 0.000 1.045 107 Y CA -1.737 56.366 58.100 0.006 0.000 1.028 107 Y CB 1.318 39.811 38.460 0.054 0.000 1.297 107 Y HN 0.558 nan 8.280 nan 0.000 0.463 108 D N 2.107 122.599 120.400 0.153 0.000 2.352 108 D HA 0.030 4.673 4.640 0.005 0.000 0.245 108 D C 0.922 177.383 176.300 0.268 0.000 1.224 108 D CA 0.024 54.096 54.000 0.119 0.000 0.879 108 D CB 0.345 41.225 40.800 0.135 0.000 1.057 108 D HN 0.855 nan 8.370 nan 0.000 0.491 109 H N 1.925 120.989 119.070 -0.010 0.000 2.546 109 H HA -0.077 4.482 4.556 0.005 0.000 0.277 109 H C 1.212 176.616 175.328 0.127 0.000 1.004 109 H CA 1.394 57.513 56.048 0.118 0.000 1.231 109 H CB -0.896 28.868 29.762 0.004 0.000 1.382 109 H HN 0.341 nan 8.280 nan 0.000 0.580 110 T N -2.479 112.200 114.554 0.208 0.000 3.088 110 T HA 0.121 4.474 4.350 0.005 0.000 0.259 110 T C 1.501 176.239 174.700 0.064 0.000 1.122 110 T CA 0.353 62.472 62.100 0.031 0.000 1.095 110 T CB 0.154 69.060 68.868 0.063 0.000 0.930 110 T HN 0.393 nan 8.240 nan 0.000 0.508 111 K N -0.255 120.219 120.400 0.123 0.000 2.424 111 K HA 0.438 4.761 4.320 0.005 0.000 0.198 111 K C 0.130 176.790 176.600 0.101 0.000 1.190 111 K CA 0.128 56.472 56.287 0.096 0.000 0.935 111 K CB 0.720 33.281 32.500 0.101 0.000 1.087 111 K HN 0.278 nan 8.250 nan 0.000 0.524 112 L N 0.679 122.012 121.223 0.184 0.000 2.371 112 L HA 0.361 4.703 4.340 0.005 0.000 0.262 112 L C -0.237 176.738 176.870 0.175 0.000 1.006 112 L CA -0.859 54.065 54.840 0.139 0.000 0.818 112 L CB 2.127 44.279 42.059 0.155 0.000 1.354 112 L HN 0.006 nan 8.230 nan 0.000 0.415 113 S N -1.013 114.698 115.700 0.019 0.000 2.751 113 S HA 0.388 4.861 4.470 0.005 0.000 0.310 113 S C 0.462 174.933 174.600 -0.215 0.000 1.128 113 S CA -0.763 57.449 58.200 0.020 0.000 0.931 113 S CB 1.710 64.938 63.200 0.046 0.000 1.177 113 S HN 0.683 nan 8.310 nan 0.000 0.530 114 E N 0.430 120.560 120.200 -0.117 0.000 2.204 114 E HA -0.109 4.244 4.350 0.005 0.000 0.195 114 E C 1.495 178.003 176.600 -0.154 0.000 0.990 114 E CA 0.905 57.213 56.400 -0.153 0.000 0.821 114 E CB -0.162 29.616 29.700 0.129 0.000 0.750 114 E HN 0.542 nan 8.360 nan 0.000 0.477 115 K N 0.553 120.909 120.400 -0.073 0.000 2.365 115 K HA -0.091 4.232 4.320 0.005 0.000 0.199 115 K C 1.132 177.681 176.600 -0.084 0.000 1.045 115 K CA 0.742 56.997 56.287 -0.054 0.000 0.962 115 K CB 0.187 32.676 32.500 -0.019 0.000 0.759 115 K HN 0.087 nan 8.250 nan 0.000 0.469 116 D N 0.116 120.448 120.400 -0.113 0.000 2.347 116 D HA -0.012 4.631 4.640 0.005 0.000 0.213 116 D C 0.677 176.971 176.300 -0.011 0.000 0.985 116 D CA 0.567 54.518 54.000 -0.081 0.000 0.879 116 D CB 0.264 41.014 40.800 -0.083 0.000 0.919 116 D HN 0.083 nan 8.370 nan 0.000 0.526 117 M N 1.172 120.650 119.600 -0.203 0.000 2.241 117 M HA 0.102 4.584 4.480 0.005 0.000 0.335 117 M C 0.645 176.796 176.300 -0.249 0.000 1.122 117 M CA 0.093 55.202 55.300 -0.317 0.000 1.164 117 M CB 0.792 32.639 32.600 -1.255 0.000 1.459 117 M HN -0.220 nan 8.290 nan 0.000 0.461 118 E N 1.701 121.710 120.200 -0.319 0.000 2.301 118 E HA 0.243 4.596 4.350 0.005 0.000 0.275 118 E C 0.699 177.269 176.600 -0.051 0.000 1.030 118 E CA -0.075 56.123 56.400 -0.337 0.000 0.852 118 E CB 0.800 29.975 29.700 -0.876 0.000 1.060 118 E HN 0.653 nan 8.360 nan 0.000 0.401 119 K N 1.257 121.702 120.400 0.075 0.000 2.418 119 K HA 0.018 4.341 4.320 0.005 0.000 0.195 119 K C 1.114 177.883 176.600 0.283 0.000 1.035 119 K CA 0.612 57.069 56.287 0.283 0.000 1.003 119 K CB 0.408 33.040 32.500 0.220 0.000 0.793 119 K HN 0.276 nan 8.250 nan 0.000 0.494 120 S N -0.810 114.962 115.700 0.120 0.000 2.500 120 S HA 0.378 4.851 4.470 0.005 0.000 0.301 120 S C 0.837 175.486 174.600 0.081 0.000 1.092 120 S CA -0.223 58.035 58.200 0.096 0.000 1.030 120 S CB 1.739 64.975 63.200 0.060 0.000 1.031 120 S HN 0.239 nan 8.310 nan 0.000 0.483 121 V N 6.275 126.257 119.914 0.114 0.000 2.594 121 V HA -0.078 4.045 4.120 0.005 0.000 0.253 121 V C 1.865 178.115 176.094 0.261 0.000 1.069 121 V CA 1.911 64.355 62.300 0.240 0.000 1.082 121 V CB -0.697 31.141 31.823 0.027 0.000 0.680 121 V HN 0.897 nan 8.190 nan 0.000 0.469 122 L N -0.309 120.948 121.223 0.057 0.000 2.187 122 L HA -0.162 4.181 4.340 0.005 0.000 0.213 122 L C 2.040 179.042 176.870 0.221 0.000 1.100 122 L CA 1.693 56.625 54.840 0.153 0.000 0.765 122 L CB -0.578 41.502 42.059 0.034 0.000 0.904 122 L HN 0.345 nan 8.230 nan 0.000 0.437 123 D N -1.506 118.917 120.400 0.039 0.000 2.347 123 D HA -0.095 4.548 4.640 0.005 0.000 0.213 123 D C 1.818 178.002 176.300 -0.193 0.000 0.985 123 D CA 0.683 54.647 54.000 -0.060 0.000 0.879 123 D CB 0.054 40.779 40.800 -0.125 0.000 0.919 123 D HN 0.291 nan 8.370 nan 0.000 0.526 124 Y N 0.777 120.980 120.300 -0.162 0.000 2.439 124 Y HA 0.075 4.628 4.550 0.005 0.000 0.292 124 Y C 1.902 177.687 175.900 -0.193 0.000 1.130 124 Y CA 0.545 58.329 58.100 -0.527 0.000 1.254 124 Y CB -0.096 38.044 38.460 -0.533 0.000 1.000 124 Y HN -0.100 nan 8.280 nan 0.000 0.554 125 A N 0.478 123.330 122.820 0.054 0.000 2.734 125 A HA 0.331 4.654 4.320 0.005 0.000 0.279 125 A C 0.551 178.150 177.584 0.024 0.000 1.386 125 A CA 0.298 52.286 52.037 -0.080 0.000 0.987 125 A CB -1.185 17.620 19.000 -0.325 0.000 1.041 125 A HN 0.249 nan 8.150 nan 0.000 0.569 126 T N -5.408 109.223 114.554 0.128 0.000 2.887 126 T HA 0.572 4.925 4.350 0.005 0.000 0.292 126 T C -2.533 172.260 174.700 0.157 0.000 1.087 126 T CA -1.743 60.435 62.100 0.129 0.000 1.009 126 T CB 1.639 70.587 68.868 0.133 0.000 1.203 126 T HN -0.118 nan 8.240 nan 0.000 0.518 127 P HA 0.016 nan 4.420 nan 0.000 0.219 127 P C 1.288 178.604 177.300 0.028 0.000 1.146 127 P CA 0.928 64.061 63.100 0.055 0.000 0.808 127 P CB 0.047 31.761 31.700 0.023 0.000 0.779 128 K N -1.797 118.612 120.400 0.016 0.000 2.160 128 K HA -0.162 4.161 4.320 0.005 0.000 0.206 128 K C 0.927 177.322 176.600 -0.342 0.000 1.047 128 K CA 1.318 57.505 56.287 -0.168 0.000 0.930 128 K CB -0.356 32.021 32.500 -0.204 0.000 0.720 128 K HN 0.277 nan 8.250 nan 0.000 0.450 129 W N 1.509 122.815 121.300 0.010 0.000 3.223 129 W HA 0.177 4.841 4.660 0.006 0.000 0.389 129 W C -0.045 176.496 176.519 0.038 0.000 1.118 129 W CA -0.684 56.688 57.345 0.044 0.000 1.902 129 W CB 0.198 29.714 29.460 0.093 0.000 1.094 129 W HN -0.185 nan 8.180 nan 0.000 0.666 130 K N 0.828 121.305 120.400 0.127 0.000 2.453 130 K HA 0.232 4.555 4.320 0.005 0.000 0.280 130 K C 1.381 178.031 176.600 0.083 0.000 1.045 130 K CA 1.289 57.631 56.287 0.091 0.000 1.059 130 K CB 0.087 32.610 32.500 0.039 0.000 0.901 130 K HN 0.264 nan 8.250 nan 0.000 0.475 131 G N 3.763 112.623 108.800 0.100 0.000 2.168 131 G HA2 -0.311 3.652 3.960 0.005 0.000 0.263 131 G HA3 -0.311 3.652 3.960 0.005 0.000 0.263 131 G C 0.483 175.464 174.900 0.135 0.000 0.977 131 G CA 0.836 45.991 45.100 0.093 0.000 0.659 131 G HN 0.739 nan 8.290 nan 0.000 0.533 132 K N -1.250 119.275 120.400 0.209 0.000 2.402 132 K HA 0.435 4.758 4.320 0.005 0.000 0.204 132 K C -0.067 176.777 176.600 0.406 0.000 1.056 132 K CA -0.217 56.238 56.287 0.279 0.000 1.069 132 K CB 1.065 33.708 32.500 0.238 0.000 0.888 132 K HN 0.340 nan 8.250 nan 0.000 0.546 133 I N 0.706 121.488 120.570 0.353 0.000 2.447 133 I HA 0.329 4.502 4.170 0.005 0.000 0.287 133 I C -0.443 175.832 176.117 0.264 0.000 1.023 133 I CA -0.642 60.821 61.300 0.272 0.000 1.083 133 I CB 1.425 39.541 38.000 0.193 0.000 1.245 133 I HN 0.013 nan 8.210 nan 0.000 0.434 134 G N 6.559 115.510 108.800 0.251 0.000 2.420 134 G HA2 0.496 4.459 3.960 0.005 0.000 0.284 134 G HA3 0.496 4.459 3.960 0.005 0.000 0.284 134 G C -1.452 173.623 174.900 0.291 0.000 1.177 134 G CA -0.190 45.117 45.100 0.344 0.000 0.841 134 G HN 0.716 nan 8.290 nan 0.000 0.527 135 Y N -1.571 118.784 120.300 0.091 0.000 2.638 135 Y HA 0.656 5.209 4.550 0.005 0.000 0.335 135 Y C -1.117 174.719 175.900 -0.107 0.000 1.155 135 Y CA -1.762 56.332 58.100 -0.010 0.000 1.046 135 Y CB 1.534 39.961 38.460 -0.055 0.000 1.303 135 Y HN 0.391 nan 8.280 nan 0.000 0.460 136 V N 2.470 122.267 119.914 -0.194 0.000 2.380 136 V HA 0.189 4.312 4.120 0.005 0.000 0.268 136 V C 0.632 176.374 176.094 -0.587 0.000 1.008 136 V CA 0.105 62.214 62.300 -0.317 0.000 0.823 136 V CB 0.383 32.127 31.823 -0.131 0.000 1.053 136 V HN 1.011 nan 8.190 nan 0.000 0.446 137 S N 1.466 116.725 115.700 -0.735 0.000 2.474 137 S HA -0.141 4.332 4.470 0.005 0.000 0.235 137 S C 1.709 176.087 174.600 -0.370 0.000 0.997 137 S CA 1.256 58.870 58.200 -0.977 0.000 0.949 137 S CB -0.301 62.638 63.200 -0.436 0.000 0.766 137 S HN 0.846 nan 8.310 nan 0.000 0.517 138 T N -0.332 114.095 114.554 -0.211 0.000 3.129 138 T HA 0.204 4.556 4.350 0.005 0.000 0.251 138 T C 0.798 175.508 174.700 0.015 0.000 1.117 138 T CA 0.230 62.294 62.100 -0.059 0.000 1.034 138 T CB -0.302 68.531 68.868 -0.059 0.000 0.968 138 T HN 0.429 nan 8.240 nan 0.000 0.526 139 S N 0.247 115.967 115.700 0.034 0.000 2.584 139 S HA 0.523 4.996 4.470 0.005 0.000 0.273 139 S C 1.766 176.477 174.600 0.186 0.000 1.311 139 S CA -0.142 58.126 58.200 0.114 0.000 1.034 139 S CB 0.991 64.264 63.200 0.122 0.000 0.939 139 S HN 0.321 nan 8.310 nan 0.000 0.513 140 G N 2.321 111.213 108.800 0.155 0.000 2.418 140 G HA2 -0.043 3.920 3.960 0.005 0.000 0.217 140 G HA3 -0.043 3.920 3.960 0.005 0.000 0.217 140 G C 1.531 176.524 174.900 0.155 0.000 1.158 140 G CA 0.730 45.913 45.100 0.138 0.000 0.771 140 G HN 1.113 nan 8.290 nan 0.000 0.545 141 A N 0.036 122.965 122.820 0.182 0.000 2.014 141 A HA 0.183 4.506 4.320 0.005 0.000 0.218 141 A C 2.091 179.785 177.584 0.182 0.000 1.163 141 A CA 1.219 53.353 52.037 0.161 0.000 0.652 141 A CB -0.442 18.668 19.000 0.183 0.000 0.808 141 A HN 0.387 nan 8.150 nan 0.000 0.449 142 F N 0.028 120.042 119.950 0.108 0.000 2.134 142 F HA -0.147 4.382 4.527 0.005 0.000 0.299 142 F C 1.814 177.692 175.800 0.130 0.000 1.097 142 F CA 1.727 59.813 58.000 0.144 0.000 1.264 142 F CB -0.150 38.944 39.000 0.156 0.000 1.001 142 F HN 0.215 nan 8.300 nan 0.000 0.479 143 L N 0.715 122.101 121.223 0.271 0.000 2.046 143 L HA -0.179 4.164 4.340 0.005 0.000 0.208 143 L C 2.317 179.198 176.870 0.019 0.000 1.077 143 L CA 1.769 56.694 54.840 0.142 0.000 0.747 143 L CB -0.888 41.264 42.059 0.155 0.000 0.896 143 L HN 0.076 nan 8.230 nan 0.000 0.432 144 E N -0.647 119.569 120.200 0.026 0.000 2.118 144 E HA -0.298 4.055 4.350 0.005 0.000 0.195 144 E C 2.096 178.650 176.600 -0.077 0.000 0.992 144 E CA 1.325 57.718 56.400 -0.012 0.000 0.804 144 E CB -0.234 29.470 29.700 0.008 0.000 0.741 144 E HN 0.577 nan 8.360 nan 0.000 0.458 145 Q N 0.877 120.599 119.800 -0.129 0.000 2.084 145 Q HA -0.098 4.245 4.340 0.005 0.000 0.202 145 Q C 2.151 177.948 176.000 -0.338 0.000 0.978 145 Q CA 1.256 56.908 55.803 -0.252 0.000 0.844 145 Q CB -0.197 28.362 28.738 -0.299 0.000 0.898 145 Q HN 0.099 nan 8.270 nan 0.000 0.426 146 V N -0.538 119.195 119.914 -0.301 0.000 2.358 146 V HA -0.222 3.901 4.120 0.005 0.000 0.246 146 V C 2.273 178.278 176.094 -0.149 0.000 1.047 146 V CA 1.527 63.691 62.300 -0.226 0.000 1.035 146 V CB -0.579 31.168 31.823 -0.127 0.000 0.658 146 V HN 0.260 nan 8.190 nan 0.000 0.452 147 V N 0.472 120.328 119.914 -0.096 0.000 2.287 147 V HA -0.298 3.825 4.120 0.005 0.000 0.248 147 V C 2.726 178.783 176.094 -0.061 0.000 1.053 147 V CA 2.195 64.468 62.300 -0.046 0.000 1.027 147 V CB -1.190 30.625 31.823 -0.013 0.000 0.646 147 V HN 0.568 nan 8.190 nan 0.000 0.447 148 A N -0.471 122.290 122.820 -0.098 0.000 1.902 148 A HA -0.150 4.173 4.320 0.005 0.000 0.217 148 A C 2.229 179.733 177.584 -0.134 0.000 1.181 148 A CA 1.773 53.749 52.037 -0.101 0.000 0.623 148 A CB -0.532 18.398 19.000 -0.116 0.000 0.818 148 A HN 0.499 nan 8.150 nan 0.000 0.443 149 L N -0.483 120.613 121.223 -0.211 0.000 2.046 149 L HA -0.177 4.166 4.340 0.005 0.000 0.208 149 L C 2.890 179.686 176.870 -0.124 0.000 1.077 149 L CA 1.515 56.216 54.840 -0.231 0.000 0.747 149 L CB -0.412 41.424 42.059 -0.371 0.000 0.896 149 L HN 0.335 nan 8.230 nan 0.000 0.432 150 S N -0.342 115.308 115.700 -0.083 0.000 2.368 150 S HA -0.192 4.281 4.470 0.005 0.000 0.225 150 S C 1.935 176.538 174.600 0.004 0.000 1.030 150 S CA 1.327 59.520 58.200 -0.011 0.000 0.999 150 S CB -0.107 63.114 63.200 0.035 0.000 0.844 150 S HN 0.357 nan 8.310 nan 0.000 0.459 151 K N 0.537 120.933 120.400 -0.008 0.000 2.057 151 K HA 0.093 4.416 4.320 0.005 0.000 0.206 151 K C 2.127 178.718 176.600 -0.014 0.000 1.050 151 K CA 1.148 57.434 56.287 -0.001 0.000 0.935 151 K CB -0.173 32.327 32.500 -0.001 0.000 0.715 151 K HN 0.339 nan 8.250 nan 0.000 0.439 152 M N 0.069 119.647 119.600 -0.037 0.000 2.334 152 M HA -0.039 4.444 4.480 0.005 0.000 0.266 152 M C 1.288 177.567 176.300 -0.035 0.000 1.082 152 M CA 1.204 56.481 55.300 -0.039 0.000 1.141 152 M CB 0.433 32.997 32.600 -0.061 0.000 1.380 152 M HN -0.110 nan 8.290 nan 0.000 0.440 153 K N -0.353 120.021 120.400 -0.043 0.000 2.450 153 K HA 0.377 4.700 4.320 0.005 0.000 0.206 153 K C 0.400 176.991 176.600 -0.015 0.000 1.148 153 K CA 0.567 56.833 56.287 -0.035 0.000 1.014 153 K CB 1.271 33.736 32.500 -0.060 0.000 0.966 153 K HN 0.345 nan 8.250 nan 0.000 0.566 154 G N 2.016 110.812 108.800 -0.006 0.000 2.663 154 G HA2 -0.181 3.782 3.960 0.005 0.000 0.686 154 G HA3 -0.181 3.782 3.960 0.005 0.000 0.686 154 G C -0.249 174.669 174.900 0.030 0.000 1.246 154 G CA -0.298 44.813 45.100 0.018 0.000 0.795 154 G HN -0.034 nan 8.290 nan 0.000 0.627 155 D N 0.188 120.629 120.400 0.068 0.000 2.178 155 D HA -0.050 4.593 4.640 0.005 0.000 0.201 155 D C 2.427 178.760 176.300 0.055 0.000 0.980 155 D CA 1.468 55.521 54.000 0.088 0.000 0.842 155 D CB 0.044 40.950 40.800 0.177 0.000 0.948 155 D HN 0.593 nan 8.370 nan 0.000 0.472 156 K N 0.149 120.579 120.400 0.049 0.000 2.057 156 K HA -0.044 4.279 4.320 0.005 0.000 0.206 156 K C 2.136 178.762 176.600 0.043 0.000 1.050 156 K CA 0.531 56.844 56.287 0.043 0.000 0.935 156 K CB -0.038 32.483 32.500 0.037 0.000 0.715 156 K HN 0.005 nan 8.250 nan 0.000 0.439 157 V N 1.488 121.422 119.914 0.032 0.000 2.343 157 V HA -0.249 3.874 4.120 0.005 0.000 0.247 157 V C 2.362 178.488 176.094 0.053 0.000 1.051 157 V CA 2.037 64.357 62.300 0.033 0.000 1.036 157 V CB -0.614 31.209 31.823 -0.000 0.000 0.654 157 V HN 0.352 nan 8.190 nan 0.000 0.451 158 A N -0.229 122.606 122.820 0.024 0.000 1.902 158 A HA -0.198 4.125 4.320 0.005 0.000 0.217 158 A C 2.158 179.815 177.584 0.122 0.000 1.181 158 A CA 2.092 54.152 52.037 0.039 0.000 0.623 158 A CB -0.584 18.400 19.000 -0.026 0.000 0.818 158 A HN 0.447 nan 8.150 nan 0.000 0.443 159 L N 0.517 121.783 121.223 0.073 0.000 2.046 159 L HA -0.145 4.198 4.340 0.005 0.000 0.208 159 L C 1.991 178.912 176.870 0.084 0.000 1.077 159 L CA 2.559 57.439 54.840 0.068 0.000 0.747 159 L CB -0.894 41.190 42.059 0.042 0.000 0.896 159 L HN 0.511 nan 8.230 nan 0.000 0.432 160 N N -1.415 117.339 118.700 0.091 0.000 2.166 160 N HA -0.298 4.445 4.740 0.005 0.000 0.186 160 N C 1.716 177.301 175.510 0.125 0.000 1.019 160 N CA 1.711 54.813 53.050 0.087 0.000 0.856 160 N CB -0.479 38.056 38.487 0.080 0.000 0.993 160 N HN 0.543 nan 8.380 nan 0.000 0.426 161 W N 0.878 122.155 121.300 -0.038 0.000 2.355 161 W HA -0.023 4.640 4.660 0.005 0.000 0.309 161 W C 1.746 178.227 176.519 -0.063 0.000 1.206 161 W CA 1.238 58.553 57.345 -0.052 0.000 1.284 161 W CB -0.481 28.938 29.460 -0.069 0.000 1.145 161 W HN 0.084 nan 8.180 nan 0.000 0.502 162 L N 0.557 121.822 121.223 0.070 0.000 2.046 162 L HA -0.238 4.105 4.340 0.005 0.000 0.208 162 L C 2.494 179.269 176.870 -0.158 0.000 1.077 162 L CA 1.743 56.523 54.840 -0.100 0.000 0.747 162 L CB -0.874 41.227 42.059 0.070 0.000 0.896 162 L HN -0.086 nan 8.230 nan 0.000 0.432 163 K N -0.128 120.231 120.400 -0.069 0.000 2.147 163 K HA -0.100 4.223 4.320 0.005 0.000 0.205 163 K C 2.136 178.671 176.600 -0.108 0.000 1.049 163 K CA 1.176 57.423 56.287 -0.066 0.000 0.936 163 K CB -0.426 32.063 32.500 -0.019 0.000 0.722 163 K HN 0.401 nan 8.250 nan 0.000 0.446 164 G N 1.353 110.073 108.800 -0.132 0.000 2.408 164 G HA2 -0.205 3.758 3.960 0.005 0.000 0.217 164 G HA3 -0.205 3.758 3.960 0.005 0.000 0.217 164 G C 1.466 176.214 174.900 -0.253 0.000 1.150 164 G CA 0.447 45.460 45.100 -0.145 0.000 0.776 164 G HN 0.086 nan 8.290 nan 0.000 0.542 165 L N -0.080 120.854 121.223 -0.482 0.000 2.093 165 L HA -0.013 4.330 4.340 0.005 0.000 0.208 165 L C 2.762 179.342 176.870 -0.484 0.000 1.085 165 L CA 1.347 55.763 54.840 -0.706 0.000 0.755 165 L CB -0.278 41.002 42.059 -1.298 0.000 0.904 165 L HN 0.176 nan 8.230 nan 0.000 0.435 166 K N 0.850 121.066 120.400 -0.306 0.000 2.032 166 K HA -0.261 4.062 4.320 0.005 0.000 0.209 166 K C 1.992 178.566 176.600 -0.045 0.000 1.048 166 K CA 1.878 58.106 56.287 -0.098 0.000 0.927 166 K CB -0.121 32.341 32.500 -0.063 0.000 0.712 166 K HN 0.298 nan 8.250 nan 0.000 0.441 167 E N -0.820 119.342 120.200 -0.063 0.000 2.072 167 E HA -0.098 4.255 4.350 0.005 0.000 0.190 167 E C 1.177 177.773 176.600 -0.006 0.000 0.982 167 E CA 1.110 57.495 56.400 -0.026 0.000 0.803 167 E CB 0.097 29.783 29.700 -0.024 0.000 0.755 167 E HN 0.337 nan 8.360 nan 0.000 0.453 168 N N -0.366 118.325 118.700 -0.014 0.000 2.348 168 N HA 0.075 4.818 4.740 0.005 0.000 0.183 168 N C 0.438 175.996 175.510 0.081 0.000 1.094 168 N CA 0.575 53.648 53.050 0.038 0.000 0.885 168 N CB 0.941 39.463 38.487 0.058 0.000 1.065 168 N HN 0.053 nan 8.380 nan 0.000 0.472 169 G N 0.517 109.360 108.800 0.071 0.000 2.502 169 G HA2 0.420 4.383 3.960 0.005 0.000 0.305 169 G HA3 0.420 4.383 3.960 0.005 0.000 0.305 169 G C -0.470 174.588 174.900 0.262 0.000 1.190 169 G CA -0.327 44.909 45.100 0.226 0.000 0.933 169 G HN -0.052 nan 8.290 nan 0.000 0.503 170 K N 0.106 120.612 120.400 0.178 0.000 2.307 170 K HA 0.309 4.632 4.320 0.005 0.000 0.263 170 K C -0.925 175.318 176.600 -0.596 0.000 0.973 170 K CA -0.657 55.534 56.287 -0.159 0.000 0.846 170 K CB 2.102 34.519 32.500 -0.137 0.000 1.100 170 K HN 0.268 nan 8.250 nan 0.000 0.438 171 L N 4.058 124.796 121.223 -0.809 0.000 2.331 171 L HA 0.268 4.611 4.340 0.005 0.000 0.278 171 L C -1.379 174.878 176.870 -1.023 0.000 1.106 171 L CA 0.295 54.476 54.840 -1.098 0.000 0.824 171 L CB 0.052 41.671 42.059 -0.734 0.000 1.142 171 L HN 0.412 nan 8.230 nan 0.000 0.443 172 Y N 3.204 123.222 120.300 -0.470 0.000 2.485 172 Y HA 0.571 5.124 4.550 0.005 0.000 0.345 172 Y C 0.945 176.684 175.900 -0.269 0.000 0.998 172 Y CA -0.253 57.672 58.100 -0.291 0.000 1.059 172 Y CB 1.923 40.241 38.460 -0.236 0.000 1.234 172 Y HN 0.686 nan 8.280 nan 0.000 0.461 173 A N 1.926 124.724 122.820 -0.037 0.000 1.968 173 A HA 0.072 4.394 4.320 0.005 0.000 0.217 173 A C 0.330 177.872 177.584 -0.070 0.000 1.169 173 A CA 1.193 53.186 52.037 -0.074 0.000 0.638 173 A CB -0.148 18.823 19.000 -0.049 0.000 0.812 173 A HN 0.711 nan 8.150 nan 0.000 0.446 174 K N -2.183 118.178 120.400 -0.065 0.000 2.536 174 K HA 0.299 4.622 4.320 0.005 0.000 0.269 174 K C -0.323 176.163 176.600 -0.190 0.000 0.965 174 K CA -0.772 55.453 56.287 -0.102 0.000 0.860 174 K CB 0.977 33.429 32.500 -0.081 0.000 1.423 174 K HN -0.071 nan 8.250 nan 0.000 0.438 175 N N 0.704 119.214 118.700 -0.316 0.000 2.104 175 N HA -0.174 4.569 4.740 0.005 0.000 0.190 175 N C 1.516 176.644 175.510 -0.635 0.000 1.024 175 N CA 2.103 54.805 53.050 -0.579 0.000 0.853 175 N CB -0.257 37.578 38.487 -1.087 0.000 1.008 175 N HN 0.645 nan 8.380 nan 0.000 0.424 176 S N 0.344 115.718 115.700 -0.545 0.000 2.382 176 S HA -0.068 4.405 4.470 0.005 0.000 0.228 176 S C 2.246 176.716 174.600 -0.217 0.000 1.027 176 S CA 1.088 59.111 58.200 -0.295 0.000 0.991 176 S CB -0.783 62.360 63.200 -0.094 0.000 0.823 176 S HN 0.048 nan 8.310 nan 0.000 0.469 177 V N 2.617 122.413 119.914 -0.196 0.000 2.358 177 V HA -0.087 4.036 4.120 0.005 0.000 0.246 177 V C 3.139 179.014 176.094 -0.364 0.000 1.047 177 V CA 1.584 63.778 62.300 -0.176 0.000 1.035 177 V CB -1.516 30.268 31.823 -0.064 0.000 0.658 177 V HN 0.662 nan 8.190 nan 0.000 0.452 178 A N -0.016 122.537 122.820 -0.445 0.000 1.902 178 A HA -0.204 4.119 4.320 0.005 0.000 0.217 178 A C 2.167 179.469 177.584 -0.471 0.000 1.181 178 A CA 2.117 53.733 52.037 -0.703 0.000 0.623 178 A CB -0.588 18.171 19.000 -0.401 0.000 0.818 178 A HN 0.457 nan 8.150 nan 0.000 0.443 179 L N -0.557 120.480 121.223 -0.310 0.000 2.017 179 L HA -0.179 4.164 4.340 0.005 0.000 0.208 179 L C 2.314 179.087 176.870 -0.162 0.000 1.073 179 L CA 2.220 56.950 54.840 -0.184 0.000 0.745 179 L CB -0.706 41.281 42.059 -0.120 0.000 0.894 179 L HN 0.353 nan 8.230 nan 0.000 0.432 180 Q N -0.192 119.501 119.800 -0.177 0.000 2.167 180 Q HA -0.076 4.267 4.340 0.005 0.000 0.202 180 Q C 2.305 178.216 176.000 -0.149 0.000 0.970 180 Q CA 1.539 57.262 55.803 -0.133 0.000 0.855 180 Q CB -0.597 28.076 28.738 -0.107 0.000 0.911 180 Q HN 0.688 nan 8.270 nan 0.000 0.438 181 A N 0.258 122.922 122.820 -0.260 0.000 1.933 181 A HA -0.110 4.213 4.320 0.005 0.000 0.218 181 A C 2.418 179.914 177.584 -0.147 0.000 1.175 181 A CA 1.391 53.279 52.037 -0.248 0.000 0.628 181 A CB -0.498 18.156 19.000 -0.576 0.000 0.814 181 A HN 0.205 nan 8.150 nan 0.000 0.444 182 V N 0.026 119.846 119.914 -0.156 0.000 2.323 182 V HA -0.176 3.946 4.120 0.005 0.000 0.244 182 V C 2.533 178.611 176.094 -0.027 0.000 1.041 182 V CA 1.933 64.197 62.300 -0.061 0.000 1.025 182 V CB -0.682 31.108 31.823 -0.055 0.000 0.656 182 V HN 0.491 nan 8.190 nan 0.000 0.451 183 E N 0.652 120.827 120.200 -0.042 0.000 2.118 183 E HA -0.188 4.165 4.350 0.005 0.000 0.195 183 E C 1.774 178.366 176.600 -0.013 0.000 0.992 183 E CA 1.132 57.518 56.400 -0.024 0.000 0.804 183 E CB -0.349 29.328 29.700 -0.039 0.000 0.741 183 E HN 0.555 nan 8.360 nan 0.000 0.458 184 N N -0.677 118.009 118.700 -0.023 0.000 2.398 184 N HA 0.025 4.768 4.740 0.005 0.000 0.188 184 N C 0.959 176.473 175.510 0.007 0.000 1.122 184 N CA 0.868 53.912 53.050 -0.009 0.000 0.866 184 N CB 0.975 39.452 38.487 -0.017 0.000 0.970 184 N HN 0.263 nan 8.380 nan 0.000 0.462 185 G N 0.830 109.639 108.800 0.015 0.000 2.157 185 G HA2 -0.301 3.662 3.960 0.005 0.000 0.248 185 G HA3 -0.301 3.662 3.960 0.005 0.000 0.248 185 G C 0.832 175.756 174.900 0.040 0.000 0.979 185 G CA 0.387 45.507 45.100 0.033 0.000 0.650 185 G HN 0.411 nan 8.290 nan 0.000 0.529 186 E N -1.171 119.052 120.200 0.037 0.000 2.152 186 E HA 0.279 4.632 4.350 0.005 0.000 0.192 186 E C 0.876 177.536 176.600 0.100 0.000 0.983 186 E CA 1.244 57.684 56.400 0.067 0.000 0.818 186 E CB 0.514 30.265 29.700 0.085 0.000 0.758 186 E HN 0.520 nan 8.360 nan 0.000 0.467 187 V N 0.665 120.634 119.914 0.093 0.000 2.932 187 V HA 0.162 4.285 4.120 0.005 0.000 0.307 187 V C -2.246 173.917 176.094 0.115 0.000 1.147 187 V CA -1.726 60.652 62.300 0.131 0.000 0.951 187 V CB 2.385 34.330 31.823 0.203 0.000 1.031 187 V HN -0.099 nan 8.190 nan 0.000 0.426 188 P HA 0.246 nan 4.420 nan 0.000 0.231 188 P C 0.001 177.437 177.300 0.227 0.000 1.168 188 P CA 0.703 63.910 63.100 0.179 0.000 0.779 188 P CB 0.628 32.439 31.700 0.184 0.000 0.844 189 A N -0.919 122.034 122.820 0.222 0.000 2.606 189 A HA 0.762 5.085 4.320 0.005 0.000 0.293 189 A C -1.621 176.003 177.584 0.066 0.000 1.082 189 A CA -0.227 51.910 52.037 0.167 0.000 0.685 189 A CB 1.544 20.680 19.000 0.226 0.000 1.284 189 A HN 0.143 nan 8.150 nan 0.000 0.408 190 A N 0.287 123.088 122.820 -0.032 0.000 2.594 190 A HA 0.687 5.010 4.320 0.005 0.000 0.295 190 A C -1.518 175.999 177.584 -0.112 0.000 1.071 190 A CA -0.500 51.508 52.037 -0.048 0.000 0.685 190 A CB 0.808 19.763 19.000 -0.074 0.000 1.285 190 A HN 1.029 nan 8.150 nan 0.000 0.405 191 L N 2.883 124.074 121.223 -0.054 0.000 2.261 191 L HA 0.586 4.929 4.340 0.005 0.000 0.289 191 L C 0.093 176.968 176.870 0.008 0.000 1.059 191 L CA -0.109 54.711 54.840 -0.033 0.000 0.816 191 L CB -0.067 42.052 42.059 0.100 0.000 1.191 191 L HN 0.782 nan 8.230 nan 0.000 0.431 192 I N -0.238 120.306 120.570 -0.044 0.000 3.631 192 I HA 0.635 4.808 4.170 0.005 0.000 0.294 192 I C -0.836 175.277 176.117 -0.006 0.000 1.154 192 I CA -1.161 60.114 61.300 -0.043 0.000 1.092 192 I CB 1.865 39.792 38.000 -0.122 0.000 1.367 192 I HN 0.263 nan 8.210 nan 0.000 0.470 193 N N 2.090 120.803 118.700 0.022 0.000 2.443 193 N HA 0.248 4.991 4.740 0.005 0.000 0.293 193 N C 0.479 175.933 175.510 -0.093 0.000 1.159 193 N CA -0.555 52.473 53.050 -0.036 0.000 0.904 193 N CB 1.069 39.476 38.487 -0.133 0.000 1.214 193 N HN 0.783 nan 8.380 nan 0.000 0.513 194 N N 1.201 119.929 118.700 0.046 0.000 2.120 194 N HA -0.236 4.507 4.740 0.005 0.000 0.188 194 N C 1.393 177.050 175.510 0.246 0.000 1.024 194 N CA 1.737 54.949 53.050 0.271 0.000 0.852 194 N CB -0.570 38.293 38.487 0.626 0.000 1.003 194 N HN 0.736 nan 8.380 nan 0.000 0.424 195 Y N -0.758 119.619 120.300 0.129 0.000 2.352 195 Y HA 0.035 4.588 4.550 0.005 0.000 0.292 195 Y C 1.970 177.811 175.900 -0.099 0.000 1.136 195 Y CA 0.330 58.386 58.100 -0.073 0.000 1.227 195 Y CB -1.103 37.171 38.460 -0.311 0.000 0.991 195 Y HN -0.153 nan 8.280 nan 0.000 0.545 196 Y N -0.949 119.196 120.300 -0.258 0.000 2.128 196 Y HA -0.242 4.311 4.550 0.005 0.000 0.284 196 Y C 2.415 178.312 175.900 -0.005 0.000 1.154 196 Y CA 1.504 59.551 58.100 -0.088 0.000 1.149 196 Y CB -1.075 37.287 38.460 -0.162 0.000 0.976 196 Y HN 0.330 nan 8.280 nan 0.000 0.505 197 W N -0.681 120.626 121.300 0.011 0.000 2.379 197 W HA -0.225 4.438 4.660 0.004 0.000 0.307 197 W C 1.837 178.300 176.519 -0.093 0.000 1.200 197 W CA 1.563 58.848 57.345 -0.100 0.000 1.297 197 W CB -0.769 28.549 29.460 -0.236 0.000 1.140 197 W HN 0.073 nan 8.180 nan 0.000 0.507 198 Y N 0.714 121.170 120.300 0.260 0.000 2.274 198 Y HA -0.213 4.340 4.550 0.005 0.000 0.290 198 Y C 2.232 178.178 175.900 0.077 0.000 1.145 198 Y CA 2.199 60.396 58.100 0.161 0.000 1.203 198 Y CB -1.135 37.459 38.460 0.224 0.000 0.984 198 Y HN 0.106 nan 8.280 nan 0.000 0.533 199 N N -0.320 118.474 118.700 0.157 0.000 2.084 199 N HA -0.198 4.545 4.740 0.005 0.000 0.190 199 N C 1.713 177.243 175.510 0.033 0.000 1.030 199 N CA 1.050 54.201 53.050 0.169 0.000 0.849 199 N CB -0.324 38.217 38.487 0.091 0.000 1.012 199 N HN 0.160 nan 8.380 nan 0.000 0.423 200 L N 1.287 122.437 121.223 -0.122 0.000 2.046 200 L HA -0.051 4.292 4.340 0.005 0.000 0.208 200 L C 2.173 178.844 176.870 -0.332 0.000 1.077 200 L CA 1.389 56.097 54.840 -0.221 0.000 0.747 200 L CB -0.642 41.242 42.059 -0.292 0.000 0.896 200 L HN 0.086 nan 8.230 nan 0.000 0.432 201 A N -0.760 121.711 122.820 -0.581 0.000 1.902 201 A HA -0.231 4.092 4.320 0.005 0.000 0.217 201 A C 2.332 179.779 177.584 -0.228 0.000 1.181 201 A CA 1.860 53.551 52.037 -0.576 0.000 0.623 201 A CB -0.576 17.817 19.000 -1.013 0.000 0.818 201 A HN 0.394 nan 8.150 nan 0.000 0.443 202 K N 0.275 120.622 120.400 -0.088 0.000 2.057 202 K HA -0.111 4.212 4.320 0.005 0.000 0.206 202 K C 1.966 178.527 176.600 -0.066 0.000 1.050 202 K CA 1.918 58.178 56.287 -0.044 0.000 0.935 202 K CB -0.312 32.180 32.500 -0.014 0.000 0.715 202 K HN 0.594 nan 8.250 nan 0.000 0.439 203 E N -0.322 119.848 120.200 -0.050 0.000 2.046 203 E HA -0.136 4.217 4.350 0.005 0.000 0.190 203 E C 1.138 177.701 176.600 -0.062 0.000 0.982 203 E CA 0.990 57.363 56.400 -0.045 0.000 0.800 203 E CB 0.196 29.881 29.700 -0.025 0.000 0.756 203 E HN 0.064 nan 8.360 nan 0.000 0.449 204 K N -0.653 119.692 120.400 -0.091 0.000 2.334 204 K HA 0.158 4.481 4.320 0.005 0.000 0.195 204 K C 0.407 176.958 176.600 -0.082 0.000 1.045 204 K CA 0.771 57.006 56.287 -0.085 0.000 1.004 204 K CB 1.079 33.516 32.500 -0.104 0.000 0.837 204 K HN 0.235 nan 8.250 nan 0.000 0.510 205 G N 1.109 109.848 108.800 -0.101 0.000 3.172 205 G HA2 -0.212 3.751 3.960 0.005 0.000 0.686 205 G HA3 -0.212 3.751 3.960 0.005 0.000 0.686 205 G C 0.405 175.246 174.900 -0.098 0.000 1.009 205 G CA -0.073 44.980 45.100 -0.078 0.000 0.787 205 G HN -0.024 nan 8.290 nan 0.000 0.559 206 V N 2.478 122.342 119.914 -0.083 0.000 2.490 206 V HA -0.132 3.991 4.120 0.005 0.000 0.250 206 V C 2.719 178.812 176.094 -0.002 0.000 1.061 206 V CA 2.927 65.193 62.300 -0.056 0.000 1.064 206 V CB -0.159 31.706 31.823 0.070 0.000 0.670 206 V HN 0.986 nan 8.190 nan 0.000 0.461 207 E N 0.122 120.330 120.200 0.012 0.000 2.401 207 E HA -0.254 4.099 4.350 0.005 0.000 0.199 207 E C 1.117 177.728 176.600 0.018 0.000 1.023 207 E CA 1.945 58.363 56.400 0.031 0.000 0.859 207 E CB -0.741 28.976 29.700 0.029 0.000 0.780 207 E HN 0.835 nan 8.360 nan 0.000 0.523 208 N N 0.070 118.762 118.700 -0.014 0.000 2.204 208 N HA 0.252 4.995 4.740 0.005 0.000 0.219 208 N C -0.523 174.966 175.510 -0.036 0.000 1.151 208 N CA -0.188 52.851 53.050 -0.019 0.000 0.867 208 N CB 0.739 39.207 38.487 -0.031 0.000 1.043 208 N HN 0.015 nan 8.380 nan 0.000 0.516 209 L N 0.448 121.640 121.223 -0.051 0.000 2.334 209 L HA 0.381 4.724 4.340 0.005 0.000 0.276 209 L C 0.834 177.648 176.870 -0.094 0.000 1.014 209 L CA -0.635 54.161 54.840 -0.073 0.000 0.815 209 L CB 2.166 44.159 42.059 -0.110 0.000 1.268 209 L HN -0.054 nan 8.230 nan 0.000 0.428 210 K N 0.400 120.757 120.400 -0.071 0.000 2.305 210 K HA 0.024 4.347 4.320 0.005 0.000 0.199 210 K C 0.737 177.161 176.600 -0.293 0.000 1.047 210 K CA 0.232 56.465 56.287 -0.089 0.000 0.976 210 K CB 0.312 32.854 32.500 0.070 0.000 0.765 210 K HN 0.689 nan 8.250 nan 0.000 0.474 211 S N 0.726 116.339 115.700 -0.144 0.000 2.610 211 S HA 0.449 4.922 4.470 0.005 0.000 0.273 211 S C -0.044 174.439 174.600 -0.196 0.000 1.274 211 S CA -0.966 57.150 58.200 -0.141 0.000 1.023 211 S CB 1.662 64.898 63.200 0.059 0.000 0.962 211 S HN -0.034 nan 8.310 nan 0.000 0.523 212 R N 0.352 120.445 120.500 -0.678 0.000 2.869 212 R HA 0.580 4.923 4.340 0.005 0.000 0.263 212 R C -1.115 174.559 176.300 -1.043 0.000 1.066 212 R CA -0.832 54.711 56.100 -0.928 0.000 0.960 212 R CB 1.002 30.846 30.300 -0.760 0.000 1.221 212 R HN 0.712 nan 8.270 nan 0.000 0.474 213 L N 0.918 121.616 121.223 -0.875 0.000 2.334 213 L HA 0.493 4.836 4.340 0.005 0.000 0.276 213 L C -0.951 175.933 176.870 0.024 0.000 1.014 213 L CA -0.982 53.546 54.840 -0.520 0.000 0.815 213 L CB 1.380 43.018 42.059 -0.702 0.000 1.268 213 L HN 0.484 nan 8.230 nan 0.000 0.428 214 Y N 2.289 122.536 120.300 -0.087 0.000 2.331 214 Y HA 0.510 5.063 4.550 0.005 0.000 0.334 214 Y C -1.236 174.544 175.900 -0.200 0.000 0.960 214 Y CA -0.794 57.311 58.100 0.009 0.000 1.130 214 Y CB 1.216 39.686 38.460 0.018 0.000 1.164 214 Y HN 0.265 nan 8.280 nan 0.000 0.458 215 F N 6.197 125.781 119.950 -0.609 0.000 2.404 215 F HA 0.273 4.803 4.527 0.004 0.000 0.354 215 F C 1.113 176.509 175.800 -0.673 0.000 1.122 215 F CA -0.653 57.074 58.000 -0.455 0.000 1.080 215 F CB 1.434 40.268 39.000 -0.276 0.000 1.131 215 F HN 0.475 nan 8.300 nan 0.000 0.471 216 V N 1.524 121.305 119.914 -0.221 0.000 2.427 216 V HA -0.007 4.116 4.120 0.005 0.000 0.248 216 V C 1.240 177.207 176.094 -0.213 0.000 1.051 216 V CA 0.665 62.896 62.300 -0.115 0.000 1.048 216 V CB -0.930 30.891 31.823 -0.003 0.000 0.666 216 V HN 0.950 nan 8.190 nan 0.000 0.456 217 R N -0.166 120.202 120.500 -0.220 0.000 3.819 217 R HA -0.309 4.034 4.340 0.005 0.000 0.488 217 R C 0.727 176.733 176.300 -0.489 0.000 0.241 217 R CA 1.189 57.154 56.100 -0.225 0.000 1.530 217 R CB -1.709 28.536 30.300 -0.091 0.000 1.019 217 R HN 1.175 nan 8.270 nan 0.000 0.557 218 H N 0.142 119.183 119.070 -0.049 0.000 2.636 218 H HA -0.232 4.327 4.556 0.005 0.000 0.312 218 H C -0.103 175.204 175.328 -0.035 0.000 1.106 218 H CA 1.483 57.509 56.048 -0.037 0.000 1.139 218 H CB -2.140 27.611 29.762 -0.019 0.000 1.423 218 H HN 0.561 nan 8.280 nan 0.000 0.407 219 Q N -2.323 117.397 119.800 -0.133 0.000 2.468 219 Q HA -0.291 4.052 4.340 0.005 0.000 0.256 219 Q C 0.031 175.959 176.000 -0.119 0.000 0.984 219 Q CA 1.324 57.069 55.803 -0.096 0.000 1.110 219 Q CB -1.361 27.361 28.738 -0.026 0.000 1.527 219 Q HN 0.899 nan 8.270 nan 0.000 0.535 220 D N 0.022 120.261 120.400 -0.268 0.000 2.400 220 D HA 0.031 4.674 4.640 0.005 0.000 0.238 220 D C -1.275 174.929 176.300 -0.159 0.000 1.157 220 D CA -1.256 52.617 54.000 -0.211 0.000 0.889 220 D CB 0.862 41.460 40.800 -0.336 0.000 1.199 220 D HN -0.165 nan 8.370 nan 0.000 0.436 221 P HA -0.053 nan 4.420 nan 0.000 0.217 221 P C 1.049 178.237 177.300 -0.186 0.000 1.148 221 P CA 1.245 64.240 63.100 -0.175 0.000 0.828 221 P CB 0.090 31.646 31.700 -0.239 0.000 0.783 222 G N -0.628 108.070 108.800 -0.171 0.000 2.776 222 G HA2 -0.006 3.957 3.960 0.005 0.000 0.209 222 G HA3 -0.006 3.957 3.960 0.005 0.000 0.209 222 G C 1.218 176.056 174.900 -0.105 0.000 1.145 222 G CA 0.519 45.541 45.100 -0.130 0.000 0.791 222 G HN 0.343 nan 8.290 nan 0.000 0.530 223 A N -0.036 122.711 122.820 -0.122 0.000 2.337 223 A HA 0.489 4.812 4.320 0.005 0.000 0.227 223 A C 0.787 178.324 177.584 -0.079 0.000 1.259 223 A CA -0.526 51.453 52.037 -0.098 0.000 0.870 223 A CB -0.122 18.790 19.000 -0.148 0.000 0.927 223 A HN 0.307 nan 8.150 nan 0.000 0.497 224 L N 1.041 122.218 121.223 -0.077 0.000 2.601 224 L HA 0.123 4.466 4.340 0.005 0.000 0.277 224 L C -0.279 176.556 176.870 -0.059 0.000 1.219 224 L CA 0.888 55.694 54.840 -0.057 0.000 0.915 224 L CB 0.454 42.473 42.059 -0.067 0.000 1.160 224 L HN 0.088 nan 8.230 nan 0.000 0.494 225 V N 4.960 124.823 119.914 -0.084 0.000 2.513 225 V HA 0.483 4.605 4.120 0.005 0.000 0.299 225 V C 0.070 175.952 176.094 -0.353 0.000 1.035 225 V CA -0.565 61.590 62.300 -0.241 0.000 0.889 225 V CB 1.853 33.468 31.823 -0.347 0.000 0.988 225 V HN 0.881 nan 8.190 nan 0.000 0.440 226 S N 3.789 119.297 115.700 -0.320 0.000 2.462 226 S HA 0.681 5.154 4.470 0.005 0.000 0.294 226 S C -1.119 173.261 174.600 -0.366 0.000 1.144 226 S CA -0.359 57.704 58.200 -0.228 0.000 1.088 226 S CB 0.693 63.844 63.200 -0.081 0.000 1.009 226 S HN 0.526 nan 8.310 nan 0.000 0.484 227 Y N 1.135 121.409 120.300 -0.044 0.000 2.331 227 Y HA 0.399 4.952 4.550 0.005 0.000 0.338 227 Y C 0.860 176.673 175.900 -0.144 0.000 0.992 227 Y CA -0.616 57.446 58.100 -0.063 0.000 1.121 227 Y CB 1.159 39.603 38.460 -0.026 0.000 1.184 227 Y HN 0.491 nan 8.280 nan 0.000 0.469 228 S N 1.452 117.132 115.700 -0.034 0.000 2.617 228 S HA 0.808 5.281 4.470 0.005 0.000 0.269 228 S C 0.387 174.938 174.600 -0.081 0.000 1.292 228 S CA -0.139 57.962 58.200 -0.165 0.000 1.010 228 S CB 1.296 64.359 63.200 -0.228 0.000 0.944 228 S HN 0.979 nan 8.310 nan 0.000 0.536 229 G N -0.509 108.207 108.800 -0.140 0.000 2.489 229 G HA2 0.691 4.654 3.960 0.005 0.000 0.305 229 G HA3 0.691 4.654 3.960 0.005 0.000 0.305 229 G C -1.965 173.063 174.900 0.213 0.000 1.311 229 G CA -0.091 45.076 45.100 0.111 0.000 0.813 229 G HN 0.983 nan 8.290 nan 0.000 0.480 230 A N -1.559 121.473 122.820 0.353 0.000 2.587 230 A HA 1.075 5.398 4.320 0.005 0.000 0.293 230 A C -0.508 177.052 177.584 -0.040 0.000 1.087 230 A CA 0.163 52.381 52.037 0.302 0.000 0.692 230 A CB 1.555 20.712 19.000 0.262 0.000 1.291 230 A HN 2.489 nan 8.150 nan 0.000 0.407 231 A N 0.224 123.001 122.820 -0.072 0.000 2.549 231 A HA 0.699 5.022 4.320 0.005 0.000 0.297 231 A C -1.176 176.429 177.584 0.035 0.000 1.061 231 A CA -0.443 51.480 52.037 -0.191 0.000 0.690 231 A CB 1.248 19.919 19.000 -0.548 0.000 1.287 231 A HN 1.442 nan 8.150 nan 0.000 0.402 232 V N 3.021 122.944 119.914 0.015 0.000 2.465 232 V HA 0.280 4.403 4.120 0.005 0.000 0.279 232 V C -0.068 176.044 176.094 0.030 0.000 1.045 232 V CA -0.702 61.622 62.300 0.041 0.000 0.938 232 V CB 1.295 33.134 31.823 0.027 0.000 0.986 232 V HN 0.712 nan 8.190 nan 0.000 0.467 233 L N 4.606 125.844 121.223 0.024 0.000 2.367 233 L HA 0.225 4.568 4.340 0.005 0.000 0.275 233 L C 1.544 178.412 176.870 -0.002 0.000 1.129 233 L CA 0.532 55.374 54.840 0.003 0.000 0.839 233 L CB 0.318 42.350 42.059 -0.044 0.000 1.133 233 L HN 0.773 nan 8.230 nan 0.000 0.453 234 K N 3.141 123.542 120.400 0.003 0.000 2.152 234 K HA -0.141 4.182 4.320 0.005 0.000 0.206 234 K C 1.540 178.137 176.600 -0.005 0.000 1.048 234 K CA 1.531 57.818 56.287 0.001 0.000 0.933 234 K CB 0.324 32.827 32.500 0.006 0.000 0.721 234 K HN 0.778 nan 8.250 nan 0.000 0.447 235 A N 0.660 123.473 122.820 -0.013 0.000 2.206 235 A HA 0.004 4.327 4.320 0.005 0.000 0.211 235 A C 0.930 178.502 177.584 -0.021 0.000 1.158 235 A CA 0.354 52.381 52.037 -0.017 0.000 0.761 235 A CB -0.188 18.799 19.000 -0.023 0.000 0.801 235 A HN 0.307 nan 8.150 nan 0.000 0.473 236 S N 0.441 116.127 115.700 -0.023 0.000 2.546 236 S HA 0.102 4.574 4.470 0.005 0.000 0.290 236 S C 0.644 175.238 174.600 -0.011 0.000 1.290 236 S CA -0.225 57.961 58.200 -0.022 0.000 1.069 236 S CB 0.271 63.460 63.200 -0.018 0.000 0.846 236 S HN 0.302 nan 8.310 nan 0.000 0.495 237 K N 3.442 123.836 120.400 -0.010 0.000 2.469 237 K HA 0.173 4.496 4.320 0.005 0.000 0.201 237 K C 0.079 176.679 176.600 0.001 0.000 1.028 237 K CA 0.012 56.297 56.287 -0.004 0.000 1.170 237 K CB -0.605 31.892 32.500 -0.004 0.000 0.874 237 K HN 0.529 nan 8.250 nan 0.000 0.507 238 N N 1.305 120.007 118.700 0.003 0.000 2.672 238 N HA 0.055 4.798 4.740 0.005 0.000 0.295 238 N C 0.597 176.119 175.510 0.020 0.000 1.924 238 N CA 0.042 53.098 53.050 0.012 0.000 0.851 238 N CB 0.458 38.951 38.487 0.010 0.000 1.281 238 N HN -0.133 nan 8.380 nan 0.000 0.494 239 Q N 0.081 119.892 119.800 0.018 0.000 2.096 239 Q HA -0.079 4.264 4.340 0.005 0.000 0.204 239 Q C 1.608 177.631 176.000 0.038 0.000 0.982 239 Q CA 1.639 57.457 55.803 0.024 0.000 0.850 239 Q CB -0.178 28.570 28.738 0.016 0.000 0.901 239 Q HN 0.584 nan 8.270 nan 0.000 0.422 240 A N 1.302 124.146 122.820 0.039 0.000 1.877 240 A HA -0.209 4.114 4.320 0.005 0.000 0.216 240 A C 1.967 179.601 177.584 0.083 0.000 1.186 240 A CA 1.594 53.662 52.037 0.052 0.000 0.620 240 A CB -0.414 18.611 19.000 0.042 0.000 0.822 240 A HN 0.389 nan 8.150 nan 0.000 0.443 241 E N -0.484 119.769 120.200 0.087 0.000 2.158 241 E HA 0.022 4.375 4.350 0.005 0.000 0.191 241 E C 2.296 178.985 176.600 0.148 0.000 0.982 241 E CA 0.618 57.104 56.400 0.142 0.000 0.823 241 E CB -0.223 29.550 29.700 0.123 0.000 0.766 241 E HN 0.608 nan 8.360 nan 0.000 0.468 242 A N 1.540 124.413 122.820 0.089 0.000 1.877 242 A HA -0.225 4.098 4.320 0.005 0.000 0.216 242 A C 2.144 179.797 177.584 0.114 0.000 1.186 242 A CA 1.204 53.292 52.037 0.086 0.000 0.620 242 A CB -0.302 18.729 19.000 0.053 0.000 0.822 242 A HN 0.103 nan 8.150 nan 0.000 0.443 243 Q N -0.625 119.229 119.800 0.089 0.000 2.124 243 Q HA -0.182 4.161 4.340 0.005 0.000 0.202 243 Q C 2.492 178.556 176.000 0.107 0.000 0.977 243 Q CA 2.222 58.071 55.803 0.076 0.000 0.850 243 Q CB -0.635 28.135 28.738 0.054 0.000 0.901 243 Q HN 0.782 nan 8.270 nan 0.000 0.429 244 K N 0.703 121.200 120.400 0.162 0.000 2.063 244 K HA -0.159 4.164 4.320 0.005 0.000 0.208 244 K C 1.730 178.506 176.600 0.293 0.000 1.048 244 K CA 1.472 57.910 56.287 0.252 0.000 0.928 244 K CB -1.113 31.580 32.500 0.323 0.000 0.713 244 K HN 0.209 nan 8.250 nan 0.000 0.442 245 F N 1.046 120.939 119.950 -0.095 0.000 2.113 245 F HA -0.086 4.443 4.527 0.003 0.000 0.297 245 F C 2.210 177.908 175.800 -0.170 0.000 1.103 245 F CA 1.421 59.079 58.000 -0.569 0.000 1.248 245 F CB -0.227 38.305 39.000 -0.779 0.000 0.999 245 F HN -0.038 nan 8.300 nan 0.000 0.475 246 V N 0.510 120.349 119.914 -0.126 0.000 2.343 246 V HA -0.287 3.835 4.120 0.005 0.000 0.247 246 V C 2.092 178.123 176.094 -0.107 0.000 1.051 246 V CA 2.134 64.338 62.300 -0.159 0.000 1.036 246 V CB -0.770 31.036 31.823 -0.029 0.000 0.654 246 V HN 0.251 nan 8.190 nan 0.000 0.451 247 D N -0.312 120.082 120.400 -0.010 0.000 2.123 247 D HA -0.203 4.440 4.640 0.005 0.000 0.196 247 D C 1.859 178.179 176.300 0.034 0.000 0.992 247 D CA 1.378 55.392 54.000 0.023 0.000 0.833 247 D CB -0.362 40.485 40.800 0.079 0.000 0.954 247 D HN 0.480 nan 8.370 nan 0.000 0.455 248 F N 1.223 121.139 119.950 -0.058 0.000 2.134 248 F HA -0.096 4.433 4.527 0.004 0.000 0.299 248 F C 2.047 177.770 175.800 -0.128 0.000 1.097 248 F CA 1.026 59.014 58.000 -0.018 0.000 1.264 248 F CB -0.258 38.837 39.000 0.158 0.000 1.001 248 F HN -0.111 nan 8.300 nan 0.000 0.479 249 L N -0.087 120.947 121.223 -0.315 0.000 2.191 249 L HA -0.165 4.178 4.340 0.005 0.000 0.212 249 L C 2.519 179.231 176.870 -0.265 0.000 1.103 249 L CA 1.110 55.731 54.840 -0.365 0.000 0.769 249 L CB -1.003 40.858 42.059 -0.331 0.000 0.908 249 L HN 0.275 nan 8.230 nan 0.000 0.438 250 A N -0.681 122.020 122.820 -0.198 0.000 2.238 250 A HA 0.068 4.391 4.320 0.005 0.000 0.210 250 A C 1.345 178.839 177.584 -0.149 0.000 1.179 250 A CA 0.351 52.306 52.037 -0.137 0.000 0.827 250 A CB -0.209 18.738 19.000 -0.089 0.000 0.856 250 A HN 0.411 nan 8.150 nan 0.000 0.488 251 S N -0.694 114.878 115.700 -0.212 0.000 2.603 251 S HA 0.238 4.711 4.470 0.005 0.000 0.268 251 S C 0.943 175.422 174.600 -0.202 0.000 1.317 251 S CA 0.150 58.241 58.200 -0.181 0.000 1.012 251 S CB 1.233 64.330 63.200 -0.172 0.000 0.926 251 S HN 0.373 nan 8.310 nan 0.000 0.539 252 K N 1.289 121.614 120.400 -0.124 0.000 2.044 252 K HA -0.176 4.147 4.320 0.005 0.000 0.210 252 K C 2.120 178.642 176.600 -0.130 0.000 1.049 252 K CA 1.678 57.907 56.287 -0.097 0.000 0.927 252 K CB -0.264 32.206 32.500 -0.050 0.000 0.713 252 K HN 0.675 nan 8.250 nan 0.000 0.443 253 K N -0.753 119.557 120.400 -0.150 0.000 2.057 253 K HA -0.110 4.212 4.320 0.005 0.000 0.207 253 K C 2.127 178.525 176.600 -0.336 0.000 1.049 253 K CA 1.460 57.663 56.287 -0.139 0.000 0.931 253 K CB -0.256 32.250 32.500 0.010 0.000 0.714 253 K HN 0.378 nan 8.250 nan 0.000 0.440 254 G N 0.623 108.932 108.800 -0.819 0.000 2.408 254 G HA2 -0.233 3.730 3.960 0.005 0.000 0.217 254 G HA3 -0.233 3.730 3.960 0.005 0.000 0.217 254 G C 1.350 176.034 174.900 -0.359 0.000 1.150 254 G CA 0.276 44.778 45.100 -0.997 0.000 0.776 254 G HN 0.239 nan 8.290 nan 0.000 0.542 255 Q N 0.277 119.920 119.800 -0.262 0.000 2.119 255 Q HA -0.067 4.276 4.340 0.005 0.000 0.201 255 Q C 2.406 178.366 176.000 -0.067 0.000 0.972 255 Q CA 1.111 56.839 55.803 -0.125 0.000 0.847 255 Q CB -0.169 28.508 28.738 -0.102 0.000 0.903 255 Q HN 0.629 nan 8.270 nan 0.000 0.433 256 E N 0.758 120.917 120.200 -0.069 0.000 2.110 256 E HA -0.160 4.193 4.350 0.005 0.000 0.193 256 E C 1.934 178.540 176.600 0.011 0.000 0.988 256 E CA 0.986 57.374 56.400 -0.020 0.000 0.804 256 E CB -0.067 29.623 29.700 -0.015 0.000 0.745 256 E HN 0.318 nan 8.360 nan 0.000 0.458 257 A N 1.600 124.429 122.820 0.015 0.000 1.898 257 A HA -0.141 4.182 4.320 0.005 0.000 0.216 257 A C 2.140 179.771 177.584 0.077 0.000 1.181 257 A CA 0.795 52.877 52.037 0.074 0.000 0.620 257 A CB -0.525 18.562 19.000 0.145 0.000 0.819 257 A HN 0.245 nan 8.150 nan 0.000 0.442 258 L N 0.971 122.226 121.223 0.054 0.000 2.017 258 L HA -0.132 4.211 4.340 0.005 0.000 0.208 258 L C 2.573 179.482 176.870 0.065 0.000 1.073 258 L CA 2.866 57.746 54.840 0.067 0.000 0.745 258 L CB -0.941 41.146 42.059 0.048 0.000 0.894 258 L HN 0.439 nan 8.230 nan 0.000 0.432 259 V N -2.174 117.773 119.914 0.054 0.000 2.809 259 V HA -0.017 4.106 4.120 0.005 0.000 0.256 259 V C 2.612 178.828 176.094 0.203 0.000 1.080 259 V CA 1.212 63.565 62.300 0.088 0.000 1.102 259 V CB -1.494 30.359 31.823 0.050 0.000 0.705 259 V HN 0.390 nan 8.190 nan 0.000 0.475 260 A N 0.424 123.324 122.820 0.133 0.000 2.014 260 A HA 0.336 4.658 4.320 0.005 0.000 0.218 260 A C 2.356 180.059 177.584 0.198 0.000 1.163 260 A CA 1.693 53.795 52.037 0.108 0.000 0.652 260 A CB -0.607 18.419 19.000 0.044 0.000 0.808 260 A HN 0.898 nan 8.150 nan 0.000 0.449 261 A N -1.454 121.483 122.820 0.195 0.000 2.030 261 A HA 0.381 4.703 4.320 0.005 0.000 0.215 261 A C 1.220 178.916 177.584 0.185 0.000 1.164 261 A CA 0.766 52.908 52.037 0.175 0.000 0.697 261 A CB 0.043 19.112 19.000 0.114 0.000 0.827 261 A HN 0.431 nan 8.150 nan 0.000 0.457 262 R N -1.892 118.678 120.500 0.116 0.000 2.604 262 R HA 0.518 4.861 4.340 0.005 0.000 0.270 262 R C -0.974 175.058 176.300 -0.446 0.000 1.052 262 R CA -0.027 55.966 56.100 -0.178 0.000 0.902 262 R CB 1.439 31.634 30.300 -0.175 0.000 1.233 262 R HN 0.098 nan 8.270 nan 0.000 0.455 263 A N 3.667 125.936 122.820 -0.918 0.000 3.033 263 A HA 0.154 4.477 4.320 0.005 0.000 0.250 263 A C -0.286 176.999 177.584 -0.497 0.000 1.633 263 A CA 0.020 51.477 52.037 -0.966 0.000 1.290 263 A CB -0.369 17.990 19.000 -1.069 0.000 1.048 263 A HN 0.651 nan 8.150 nan 0.000 0.648 264 E N -0.255 119.728 120.200 -0.361 0.000 2.283 264 E HA 0.308 4.661 4.350 0.005 0.000 0.271 264 E C -1.223 175.216 176.600 -0.268 0.000 1.031 264 E CA -0.603 55.652 56.400 -0.242 0.000 0.868 264 E CB 0.809 30.419 29.700 -0.150 0.000 1.094 264 E HN 0.541 nan 8.360 nan 0.000 0.401 265 Y N 2.440 122.709 120.300 -0.052 0.000 2.436 265 Y HA 0.094 4.646 4.550 0.004 0.000 0.336 265 Y C -1.713 174.173 175.900 -0.024 0.000 1.049 265 Y CA -1.924 56.167 58.100 -0.016 0.000 1.294 265 Y CB 0.052 38.552 38.460 0.066 0.000 1.179 265 Y HN 0.262 nan 8.280 nan 0.000 0.520 266 P HA 0.071 nan 4.420 nan 0.000 0.274 266 P C 0.042 177.357 177.300 0.025 0.000 1.231 266 P CA -0.026 63.093 63.100 0.032 0.000 0.790 266 P CB 1.381 33.089 31.700 0.014 0.000 0.951 267 L N 0.272 121.469 121.223 -0.042 0.000 2.616 267 L HA 0.203 4.546 4.340 0.005 0.000 0.229 267 L C 1.534 178.362 176.870 -0.069 0.000 1.110 267 L CA 0.019 54.787 54.840 -0.119 0.000 0.884 267 L CB -0.232 41.720 42.059 -0.177 0.000 1.115 267 L HN 0.300 nan 8.230 nan 0.000 0.481 268 R N 0.267 120.742 120.500 -0.041 0.000 2.694 268 R HA 0.194 4.537 4.340 0.005 0.000 0.268 268 R C 0.898 177.199 176.300 0.002 0.000 1.061 268 R CA 0.375 56.458 56.100 -0.028 0.000 1.133 268 R CB 0.713 30.991 30.300 -0.036 0.000 1.020 268 R HN 0.056 nan 8.270 nan 0.000 0.475 269 A N 1.592 124.416 122.820 0.008 0.000 2.308 269 A HA -0.013 4.310 4.320 0.005 0.000 0.217 269 A C 0.231 177.826 177.584 0.018 0.000 1.216 269 A CA 0.231 52.284 52.037 0.026 0.000 0.864 269 A CB 0.056 19.073 19.000 0.027 0.000 0.902 269 A HN 0.770 nan 8.150 nan 0.000 0.499 270 D N -0.928 119.475 120.400 0.006 0.000 2.571 270 D HA 0.262 4.905 4.640 0.005 0.000 0.239 270 D C -0.481 175.819 176.300 -0.000 0.000 1.267 270 D CA -0.152 53.850 54.000 0.003 0.000 0.823 270 D CB -0.192 40.606 40.800 -0.003 0.000 1.056 270 D HN -0.015 nan 8.370 nan 0.000 0.494 271 V N 1.146 121.062 119.914 0.003 0.000 2.487 271 V HA 0.460 4.583 4.120 0.005 0.000 0.298 271 V C -0.001 176.101 176.094 0.012 0.000 1.028 271 V CA -1.143 61.158 62.300 0.000 0.000 0.860 271 V CB 1.967 33.783 31.823 -0.011 0.000 0.991 271 V HN 0.235 nan 8.190 nan 0.000 0.427 272 V N 2.334 122.254 119.914 0.010 0.000 2.483 272 V HA 0.766 4.889 4.120 0.005 0.000 0.295 272 V C 0.166 176.266 176.094 0.010 0.000 1.035 272 V CA -0.323 61.985 62.300 0.013 0.000 0.896 272 V CB 1.827 33.659 31.823 0.015 0.000 0.986 272 V HN 0.832 nan 8.190 nan 0.000 0.447 273 S N 5.328 121.034 115.700 0.009 0.000 2.545 273 S HA 0.481 4.954 4.470 0.005 0.000 0.275 273 S C -0.985 173.629 174.600 0.023 0.000 1.299 273 S CA -0.936 57.281 58.200 0.028 0.000 1.048 273 S CB 1.177 64.379 63.200 0.004 0.000 0.938 273 S HN 0.876 nan 8.310 nan 0.000 0.496 274 P HA 0.021 nan 4.420 nan 0.000 0.230 274 P C 0.623 177.806 177.300 -0.195 0.000 1.158 274 P CA 0.759 63.786 63.100 -0.121 0.000 0.769 274 P CB -0.112 31.465 31.700 -0.204 0.000 0.807 275 F N -0.209 119.716 119.950 -0.041 0.000 2.802 275 F HA 0.092 4.622 4.527 0.005 0.000 0.300 275 F C 1.006 176.825 175.800 0.032 0.000 1.168 275 F CA 0.362 58.357 58.000 -0.008 0.000 1.433 275 F CB -0.900 38.060 39.000 -0.068 0.000 1.115 275 F HN -0.047 nan 8.300 nan 0.000 0.582 276 N N 0.859 119.632 118.700 0.122 0.000 2.780 276 N HA -0.203 4.540 4.740 0.005 0.000 0.248 276 N C -0.522 175.026 175.510 0.063 0.000 1.102 276 N CA 0.159 53.286 53.050 0.128 0.000 0.697 276 N CB -1.485 37.134 38.487 0.220 0.000 1.028 276 N HN 0.208 nan 8.380 nan 0.000 0.554 277 L N 0.391 121.495 121.223 -0.197 0.000 2.452 277 L HA 0.163 4.506 4.340 0.005 0.000 0.267 277 L C 1.249 178.093 176.870 -0.043 0.000 1.188 277 L CA -0.183 54.436 54.840 -0.368 0.000 0.821 277 L CB 0.332 42.028 42.059 -0.605 0.000 1.102 277 L HN 0.239 nan 8.230 nan 0.000 0.470 278 E N 2.074 122.305 120.200 0.051 0.000 2.392 278 E HA 0.162 4.515 4.350 0.005 0.000 0.259 278 E C -2.252 174.412 176.600 0.106 0.000 1.108 278 E CA -1.581 54.843 56.400 0.040 0.000 0.916 278 E CB 0.008 29.656 29.700 -0.087 0.000 0.989 278 E HN 0.368 nan 8.360 nan 0.000 0.432 279 P HA -0.106 nan 4.420 nan 0.000 0.268 279 P C -0.323 177.006 177.300 0.048 0.000 1.205 279 P CA 0.202 63.352 63.100 0.084 0.000 0.771 279 P CB 0.259 31.983 31.700 0.039 0.000 0.858 280 Y N 4.233 124.536 120.300 0.005 0.000 2.139 280 Y HA -0.327 4.227 4.550 0.006 0.000 0.282 280 Y C 2.007 177.831 175.900 -0.127 0.000 1.179 280 Y CA 2.349 60.384 58.100 -0.109 0.000 1.161 280 Y CB -0.451 38.005 38.460 -0.006 0.000 0.970 280 Y HN 0.533 nan 8.280 nan 0.000 0.511 281 E N -0.015 120.085 120.200 -0.167 0.000 2.204 281 E HA -0.185 4.168 4.350 0.005 0.000 0.195 281 E C 2.101 178.532 176.600 -0.282 0.000 0.990 281 E CA 1.626 57.876 56.400 -0.249 0.000 0.821 281 E CB -0.491 29.184 29.700 -0.042 0.000 0.750 281 E HN 0.490 nan 8.360 nan 0.000 0.477 282 K N 1.730 121.988 120.400 -0.238 0.000 2.365 282 K HA 0.074 4.397 4.320 0.005 0.000 0.199 282 K C 2.033 178.452 176.600 -0.301 0.000 1.045 282 K CA 1.150 57.306 56.287 -0.219 0.000 0.962 282 K CB -0.839 31.555 32.500 -0.176 0.000 0.759 282 K HN 0.221 nan 8.250 nan 0.000 0.469 283 L N 0.149 121.112 121.223 -0.432 0.000 2.201 283 L HA -0.044 4.299 4.340 0.005 0.000 0.212 283 L C 0.345 177.027 176.870 -0.313 0.000 1.105 283 L CA 0.675 55.254 54.840 -0.434 0.000 0.775 283 L CB -0.447 41.272 42.059 -0.566 0.000 0.913 283 L HN 0.532 nan 8.230 nan 0.000 0.440 284 E N -0.359 119.645 120.200 -0.326 0.000 2.252 284 E HA -0.205 4.148 4.350 0.005 0.000 0.218 284 E C 0.255 176.740 176.600 -0.192 0.000 1.253 284 E CA 0.042 56.310 56.400 -0.219 0.000 0.705 284 E CB -1.126 28.493 29.700 -0.135 0.000 1.172 284 E HN 0.511 nan 8.360 nan 0.000 0.369 285 A N 1.567 124.251 122.820 -0.226 0.000 2.498 285 A HA 0.348 4.671 4.320 0.005 0.000 0.239 285 A C -1.513 176.045 177.584 -0.044 0.000 1.068 285 A CA -0.819 51.149 52.037 -0.115 0.000 0.766 285 A CB 0.187 19.163 19.000 -0.040 0.000 1.003 285 A HN 0.103 nan 8.150 nan 0.000 0.497 286 P HA 0.231 nan 4.420 nan 0.000 0.274 286 P C -0.667 176.659 177.300 0.043 0.000 1.237 286 P CA -0.197 62.899 63.100 -0.008 0.000 0.793 286 P CB 0.736 32.418 31.700 -0.031 0.000 0.977 287 V N 2.598 122.533 119.914 0.035 0.000 2.385 287 V HA 0.222 4.345 4.120 0.005 0.000 0.269 287 V C 0.412 176.530 176.094 0.040 0.000 1.043 287 V CA -0.188 62.141 62.300 0.049 0.000 0.906 287 V CB 1.143 32.985 31.823 0.032 0.000 0.995 287 V HN 0.265 nan 8.190 nan 0.000 0.467 288 V N 4.103 124.052 119.914 0.058 0.000 2.709 288 V HA 0.466 4.588 4.120 0.005 0.000 0.308 288 V C 0.256 176.383 176.094 0.054 0.000 1.062 288 V CA -0.729 61.597 62.300 0.044 0.000 0.901 288 V CB 2.411 34.257 31.823 0.038 0.000 1.003 288 V HN 0.938 nan 8.190 nan 0.000 0.425 289 S N 3.369 119.094 115.700 0.042 0.000 2.576 289 S HA 0.539 5.012 4.470 0.005 0.000 0.272 289 S C 0.447 175.078 174.600 0.051 0.000 1.352 289 S CA 0.099 58.329 58.200 0.050 0.000 1.021 289 S CB 0.870 64.094 63.200 0.041 0.000 0.887 289 S HN 1.635 nan 8.310 nan 0.000 0.542 290 A N 2.279 125.132 122.820 0.056 0.000 2.498 290 A HA 0.426 4.749 4.320 0.005 0.000 0.239 290 A C 0.782 178.380 177.584 0.022 0.000 1.068 290 A CA -0.305 51.753 52.037 0.035 0.000 0.766 290 A CB -0.592 18.422 19.000 0.023 0.000 1.003 290 A HN 0.875 nan 8.150 nan 0.000 0.497 291 T N 2.497 117.056 114.554 0.009 0.000 2.870 291 T HA 0.416 4.769 4.350 0.005 0.000 0.300 291 T C 0.894 175.598 174.700 0.007 0.000 0.989 291 T CA 0.732 62.838 62.100 0.010 0.000 1.139 291 T CB 0.115 68.985 68.868 0.004 0.000 0.920 291 T HN 0.943 nan 8.240 nan 0.000 0.537 292 T N -0.064 114.502 114.554 0.020 0.000 2.948 292 T HA 0.668 5.021 4.350 0.005 0.000 0.285 292 T C 1.679 176.396 174.700 0.027 0.000 1.019 292 T CA -0.517 61.596 62.100 0.022 0.000 1.013 292 T CB 1.309 70.194 68.868 0.028 0.000 1.117 292 T HN 0.419 nan 8.240 nan 0.000 0.533 293 A N -0.010 122.826 122.820 0.027 0.000 1.908 293 A HA -0.131 4.191 4.320 0.005 0.000 0.218 293 A C 2.380 179.988 177.584 0.041 0.000 1.181 293 A CA 2.033 54.089 52.037 0.032 0.000 0.627 293 A CB -1.243 17.774 19.000 0.028 0.000 0.818 293 A HN 0.980 nan 8.150 nan 0.000 0.445 294 Q N -0.497 119.327 119.800 0.040 0.000 2.084 294 Q HA -0.242 4.101 4.340 0.005 0.000 0.202 294 Q C 1.279 177.323 176.000 0.073 0.000 0.978 294 Q CA 1.843 57.674 55.803 0.046 0.000 0.844 294 Q CB -0.218 28.537 28.738 0.028 0.000 0.898 294 Q HN 0.610 nan 8.270 nan 0.000 0.426 295 D N 0.540 120.981 120.400 0.068 0.000 2.104 295 D HA -0.154 4.489 4.640 0.005 0.000 0.194 295 D C 1.765 178.124 176.300 0.098 0.000 0.994 295 D CA 1.300 55.356 54.000 0.093 0.000 0.830 295 D CB -0.042 40.794 40.800 0.061 0.000 0.959 295 D HN 0.304 nan 8.370 nan 0.000 0.452 296 K N 0.581 121.022 120.400 0.068 0.000 2.057 296 K HA -0.114 4.209 4.320 0.005 0.000 0.207 296 K C 2.143 178.787 176.600 0.072 0.000 1.049 296 K CA 0.890 57.213 56.287 0.061 0.000 0.931 296 K CB -0.044 32.485 32.500 0.049 0.000 0.714 296 K HN 0.207 nan 8.250 nan 0.000 0.440 297 E N -0.215 120.034 120.200 0.081 0.000 2.085 297 E HA -0.236 4.117 4.350 0.005 0.000 0.194 297 E C 2.012 178.687 176.600 0.125 0.000 0.994 297 E CA 1.272 57.724 56.400 0.087 0.000 0.801 297 E CB -0.131 29.615 29.700 0.076 0.000 0.743 297 E HN 0.331 nan 8.360 nan 0.000 0.453 298 H N 0.426 119.514 119.070 0.030 0.000 2.357 298 H HA 0.023 4.582 4.556 0.005 0.000 0.301 298 H C 1.823 177.174 175.328 0.039 0.000 1.082 298 H CA 1.719 57.785 56.048 0.030 0.000 1.342 298 H CB -0.218 29.558 29.762 0.022 0.000 1.389 298 H HN 0.144 nan 8.280 nan 0.000 0.511 299 A N 0.533 123.315 122.820 -0.063 0.000 1.930 299 A HA -0.066 4.257 4.320 0.005 0.000 0.217 299 A C 2.625 180.193 177.584 -0.026 0.000 1.175 299 A CA 1.451 53.425 52.037 -0.105 0.000 0.627 299 A CB -0.804 18.183 19.000 -0.023 0.000 0.815 299 A HN 0.487 nan 8.150 nan 0.000 0.443 300 I N -0.335 120.251 120.570 0.027 0.000 2.226 300 I HA -0.276 3.896 4.170 0.005 0.000 0.245 300 I C 2.398 178.537 176.117 0.035 0.000 1.100 300 I CA 1.346 62.677 61.300 0.051 0.000 1.374 300 I CB -0.201 37.833 38.000 0.057 0.000 1.057 300 I HN 0.240 nan 8.210 nan 0.000 0.413 301 K N 0.610 121.024 120.400 0.024 0.000 2.057 301 K HA -0.127 4.196 4.320 0.005 0.000 0.207 301 K C 2.118 178.718 176.600 0.001 0.000 1.049 301 K CA 1.287 57.592 56.287 0.030 0.000 0.931 301 K CB -0.335 32.211 32.500 0.075 0.000 0.714 301 K HN 0.370 nan 8.250 nan 0.000 0.440 302 L N 0.679 121.862 121.223 -0.067 0.000 2.046 302 L HA -0.158 4.185 4.340 0.005 0.000 0.208 302 L C 2.463 179.343 176.870 0.017 0.000 1.077 302 L CA 1.002 55.809 54.840 -0.055 0.000 0.747 302 L CB -0.464 41.515 42.059 -0.132 0.000 0.896 302 L HN 0.120 nan 8.230 nan 0.000 0.432 303 I N -0.299 120.302 120.570 0.050 0.000 2.208 303 I HA -0.293 3.880 4.170 0.005 0.000 0.245 303 I C 2.771 178.925 176.117 0.062 0.000 1.097 303 I CA 1.317 62.677 61.300 0.099 0.000 1.363 303 I CB -0.328 37.763 38.000 0.152 0.000 1.051 303 I HN 0.372 nan 8.210 nan 0.000 0.413 304 E N 1.258 121.485 120.200 0.045 0.000 2.072 304 E HA -0.286 4.067 4.350 0.005 0.000 0.191 304 E C 2.020 178.636 176.600 0.027 0.000 0.985 304 E CA 1.410 57.830 56.400 0.033 0.000 0.801 304 E CB -0.041 29.678 29.700 0.031 0.000 0.750 304 E HN 0.524 nan 8.360 nan 0.000 0.452 305 E N -0.145 120.071 120.200 0.027 0.000 2.153 305 E HA -0.144 4.209 4.350 0.005 0.000 0.194 305 E C 1.708 178.321 176.600 0.021 0.000 0.988 305 E CA 0.948 57.362 56.400 0.024 0.000 0.811 305 E CB -0.096 29.619 29.700 0.026 0.000 0.746 305 E HN 0.289 nan 8.360 nan 0.000 0.466 306 A N -0.148 122.686 122.820 0.023 0.000 2.206 306 A HA 0.168 4.491 4.320 0.005 0.000 0.211 306 A C 1.722 179.311 177.584 0.009 0.000 1.158 306 A CA 1.037 53.083 52.037 0.015 0.000 0.761 306 A CB -0.364 18.646 19.000 0.018 0.000 0.801 306 A HN 0.480 nan 8.150 nan 0.000 0.473 307 G N -1.833 106.976 108.800 0.015 0.000 2.141 307 G HA2 -0.189 3.774 3.960 0.005 0.000 0.231 307 G HA3 -0.189 3.774 3.960 0.005 0.000 0.231 307 G C 0.096 175.004 174.900 0.013 0.000 0.984 307 G CA 0.325 45.431 45.100 0.010 0.000 0.660 307 G HN 0.419 nan 8.290 nan 0.000 0.525 308 L N 0.000 121.238 121.223 0.024 0.000 2.949 308 L HA 0.000 4.343 4.340 0.005 0.000 0.249 308 L CA 0.000 54.858 54.840 0.030 0.000 0.813 308 L CB 0.000 42.096 42.059 0.061 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502