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 1kyi_1_W DATA FIRST_RESID 2 DATA SEQUENCE SEMTPREIVS ELDQHIIGQA DAKRAVAIAL RNRWRRMQLQ EPLRHEVTPK DATA SEQUENCE NILMIGPTGV GKTEIARRLA KLANAPFIKV EAXXXXXXXX XXXEVDSIIR DATA SEQUENCE DLTDSAMKLV RQQEIAKNRX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XKLINPEELK QKAIDAVEQN DATA SEQUENCE GIVFIDEIDK ICKKXXXSGA DVSREGVQRD LLPLVEGSTV STKHGMVKTD DATA SEQUENCE HILFIASGAF QVARPSDLIP ELQGRLPIRV ELTALSAADF ERILTEPHAS DATA SEQUENCE LTEQYKALMA TEGVNIAFTT DAVKKIAEAA FRVNEKTENI GARRLHTVME DATA SEQUENCE RLMDKISFSA SDMNGQTVNI DAAYVADALG EVVENEDLSR FIL 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 0.000 174.239 174.600 -0.602 0.000 1.055 2 S CA 0.000 58.082 58.200 -0.197 0.000 1.107 2 S CB 0.000 63.158 63.200 -0.069 0.000 0.593 3 E N 0.985 120.535 120.200 -1.082 0.000 2.390 3 E HA 0.578 4.928 4.350 0.000 0.000 0.280 3 E C -0.402 175.747 176.600 -0.753 0.000 0.992 3 E CA -0.583 55.229 56.400 -0.979 0.000 0.790 3 E CB 1.001 29.968 29.700 -1.221 0.000 1.248 3 E HN 0.319 nan 8.360 nan 0.000 0.447 4 M N 0.270 119.637 119.600 -0.388 0.000 2.081 4 M HA 0.134 4.614 4.480 0.000 0.000 0.259 4 M C 0.698 176.941 176.300 -0.094 0.000 1.274 4 M CA 0.656 55.841 55.300 -0.192 0.000 1.103 4 M CB 0.060 32.587 32.600 -0.121 0.000 1.349 4 M HN 0.477 nan 8.290 nan 0.000 0.435 5 T N 0.045 114.595 114.554 -0.007 0.000 2.925 5 T HA 0.362 4.712 4.350 0.000 0.000 0.285 5 T C -1.753 172.972 174.700 0.041 0.000 1.021 5 T CA -2.388 59.750 62.100 0.063 0.000 1.042 5 T CB 1.116 70.024 68.868 0.066 0.000 1.037 5 T HN 0.422 nan 8.240 nan 0.000 0.481 6 P HA -0.138 nan 4.420 nan 0.000 0.216 6 P C 1.362 178.677 177.300 0.025 0.000 1.153 6 P CA 1.046 64.170 63.100 0.039 0.000 0.858 6 P CB 0.221 31.949 31.700 0.047 0.000 0.789 7 R N 0.390 120.907 120.500 0.027 0.000 2.139 7 R HA -0.146 4.194 4.340 0.000 0.000 0.243 7 R C 2.368 178.676 176.300 0.014 0.000 1.145 7 R CA 1.723 57.835 56.100 0.020 0.000 0.976 7 R CB -0.791 29.522 30.300 0.021 0.000 0.866 7 R HN 0.346 nan 8.270 nan 0.000 0.449 8 E N -0.877 119.329 120.200 0.011 0.000 2.122 8 E HA -0.017 4.333 4.350 0.000 0.000 0.190 8 E C 1.846 178.445 176.600 -0.001 0.000 0.977 8 E CA 0.887 57.289 56.400 0.003 0.000 0.820 8 E CB 0.039 29.735 29.700 -0.006 0.000 0.770 8 E HN 0.316 nan 8.360 nan 0.000 0.462 9 I N 0.799 121.366 120.570 -0.005 0.000 2.286 9 I HA -0.235 3.935 4.170 0.000 0.000 0.248 9 I C 2.262 178.379 176.117 -0.001 0.000 1.115 9 I CA 0.676 61.969 61.300 -0.012 0.000 1.392 9 I CB -0.371 37.620 38.000 -0.015 0.000 1.065 9 I HN -0.015 nan 8.210 nan 0.000 0.418 10 V N 0.562 120.479 119.914 0.006 0.000 2.237 10 V HA -0.275 3.845 4.120 0.000 0.000 0.245 10 V C 2.539 178.643 176.094 0.015 0.000 1.046 10 V CA 2.356 64.662 62.300 0.010 0.000 1.007 10 V CB -0.770 31.060 31.823 0.011 0.000 0.638 10 V HN 0.377 nan 8.190 nan 0.000 0.445 11 S N -0.822 114.886 115.700 0.014 0.000 2.440 11 S HA -0.247 4.223 4.470 0.000 0.000 0.238 11 S C 1.914 176.532 174.600 0.029 0.000 1.010 11 S CA 1.645 59.853 58.200 0.014 0.000 0.972 11 S CB -0.307 62.899 63.200 0.010 0.000 0.774 11 S HN 0.738 nan 8.310 nan 0.000 0.501 12 E N 0.398 120.622 120.200 0.040 0.000 2.385 12 E HA 0.107 4.457 4.350 0.000 0.000 0.194 12 E C 1.621 178.309 176.600 0.147 0.000 1.013 12 E CA 0.203 56.651 56.400 0.081 0.000 0.866 12 E CB 0.073 29.803 29.700 0.050 0.000 0.832 12 E HN 0.435 nan 8.360 nan 0.000 0.500 13 L N 0.538 121.817 121.223 0.093 0.000 2.307 13 L HA 0.001 4.341 4.340 0.000 0.000 0.211 13 L C 1.081 178.024 176.870 0.122 0.000 1.099 13 L CA 0.278 55.186 54.840 0.114 0.000 0.816 13 L CB 0.153 42.230 42.059 0.029 0.000 0.952 13 L HN -0.012 nan 8.230 nan 0.000 0.455 14 D N 0.223 120.656 120.400 0.054 0.000 2.379 14 D HA -0.124 4.516 4.640 0.000 0.000 0.243 14 D C 1.631 177.903 176.300 -0.046 0.000 1.088 14 D CA 0.724 54.728 54.000 0.007 0.000 0.925 14 D CB 0.130 40.925 40.800 -0.008 0.000 0.888 14 D HN 0.445 nan 8.370 nan 0.000 0.529 15 Q N -1.384 118.381 119.800 -0.058 0.000 2.316 15 Q HA 0.065 4.405 4.340 0.000 0.000 0.235 15 Q C 0.732 176.460 176.000 -0.453 0.000 0.863 15 Q CA 0.339 55.947 55.803 -0.325 0.000 0.939 15 Q CB 0.508 29.000 28.738 -0.411 0.000 1.108 15 Q HN 0.422 nan 8.270 nan 0.000 0.522 16 H N -1.046 118.012 119.070 -0.020 0.000 2.927 16 H HA 0.294 4.850 4.556 0.000 0.000 0.255 16 H C 0.158 175.473 175.328 -0.022 0.000 0.974 16 H CA 0.137 56.184 56.048 -0.003 0.000 1.199 16 H CB 1.159 30.931 29.762 0.016 0.000 1.447 16 H HN -0.057 nan 8.280 nan 0.000 0.467 17 I N 1.871 122.508 120.570 0.111 0.000 2.697 17 I HA 0.170 4.340 4.170 0.000 0.000 0.279 17 I C -0.875 175.251 176.117 0.016 0.000 1.171 17 I CA -0.748 60.579 61.300 0.045 0.000 1.135 17 I CB 0.962 38.982 38.000 0.035 0.000 1.445 17 I HN 0.066 nan 8.210 nan 0.000 0.541 18 I N 4.217 124.782 120.570 -0.008 0.000 2.634 18 I HA 0.683 4.853 4.170 0.000 0.000 0.284 18 I C 0.856 176.970 176.117 -0.006 0.000 1.124 18 I CA 1.151 62.440 61.300 -0.017 0.000 1.417 18 I CB 0.370 38.348 38.000 -0.036 0.000 1.396 18 I HN 0.679 nan 8.210 nan 0.000 0.571 19 G N 5.323 114.123 108.800 0.000 0.000 2.409 19 G HA2 0.106 4.066 3.960 0.000 0.000 0.421 19 G HA3 0.106 4.066 3.960 0.000 0.000 0.421 19 G C -0.645 174.265 174.900 0.016 0.000 1.259 19 G CA -0.378 44.729 45.100 0.011 0.000 1.011 19 G HN 0.953 nan 8.290 nan 0.000 0.497 20 Q N -2.663 117.151 119.800 0.024 0.000 0.899 20 Q HA 0.064 4.404 4.340 0.000 0.000 0.367 20 Q C 1.108 177.119 176.000 0.019 0.000 1.049 20 Q CA 3.193 59.011 55.803 0.026 0.000 0.458 20 Q CB -1.659 27.096 28.738 0.029 0.000 5.210 20 Q HN 2.860 nan 8.270 nan 0.000 0.435 21 A N -1.365 121.467 122.820 0.020 0.000 3.459 21 A HA -0.009 4.311 4.320 0.000 0.000 0.107 21 A C 0.644 178.238 177.584 0.018 0.000 1.325 21 A CA 0.623 52.669 52.037 0.016 0.000 1.399 21 A CB -0.871 18.137 19.000 0.013 0.000 1.167 21 A HN 0.569 nan 8.150 nan 0.000 0.528 22 D N 1.723 122.134 120.400 0.018 0.000 2.315 22 D HA -0.021 4.619 4.640 0.000 0.000 0.211 22 D C 1.930 178.244 176.300 0.024 0.000 0.977 22 D CA 1.392 55.403 54.000 0.019 0.000 0.894 22 D CB -0.278 40.532 40.800 0.018 0.000 0.910 22 D HN 0.566 nan 8.370 nan 0.000 0.490 23 A N 1.894 124.730 122.820 0.027 0.000 1.841 23 A HA -0.254 4.066 4.320 0.000 0.000 0.216 23 A C 2.171 179.772 177.584 0.028 0.000 1.199 23 A CA 1.681 53.738 52.037 0.034 0.000 0.621 23 A CB -0.460 18.561 19.000 0.036 0.000 0.835 23 A HN 0.132 nan 8.150 nan 0.000 0.445 24 K N -0.647 119.765 120.400 0.020 0.000 2.009 24 K HA -0.154 4.166 4.320 0.000 0.000 0.210 24 K C 2.322 178.932 176.600 0.016 0.000 1.049 24 K CA 1.589 57.884 56.287 0.013 0.000 0.929 24 K CB -0.289 32.217 32.500 0.010 0.000 0.714 24 K HN 0.353 nan 8.250 nan 0.000 0.440 25 R N 0.384 120.895 120.500 0.018 0.000 2.162 25 R HA -0.242 4.098 4.340 0.000 0.000 0.245 25 R C 2.426 178.741 176.300 0.025 0.000 1.129 25 R CA 1.938 58.050 56.100 0.020 0.000 0.940 25 R CB -0.696 29.615 30.300 0.019 0.000 0.875 25 R HN 0.301 nan 8.270 nan 0.000 0.437 26 A N 0.240 123.077 122.820 0.028 0.000 2.015 26 A HA -0.072 4.248 4.320 0.000 0.000 0.219 26 A C 2.302 179.909 177.584 0.039 0.000 1.163 26 A CA 1.236 53.293 52.037 0.033 0.000 0.646 26 A CB -0.169 18.852 19.000 0.034 0.000 0.806 26 A HN 0.163 nan 8.150 nan 0.000 0.448 27 V N -0.468 119.467 119.914 0.035 0.000 2.488 27 V HA -0.133 3.988 4.120 0.000 0.000 0.246 27 V C 2.954 179.062 176.094 0.024 0.000 1.046 27 V CA 1.506 63.825 62.300 0.032 0.000 1.053 27 V CB -1.079 30.753 31.823 0.016 0.000 0.679 27 V HN 0.591 nan 8.190 nan 0.000 0.458 28 A N 1.576 124.408 122.820 0.020 0.000 1.845 28 A HA -0.195 4.125 4.320 0.000 0.000 0.215 28 A C 2.117 179.724 177.584 0.038 0.000 1.195 28 A CA 2.066 54.115 52.037 0.021 0.000 0.616 28 A CB -0.710 18.302 19.000 0.020 0.000 0.832 28 A HN 0.663 nan 8.150 nan 0.000 0.443 29 I N -2.616 117.979 120.570 0.042 0.000 2.953 29 I HA -0.061 4.109 4.170 0.000 0.000 0.271 29 I C 2.054 178.206 176.117 0.058 0.000 1.286 29 I CA 1.234 62.565 61.300 0.052 0.000 1.449 29 I CB -0.403 37.623 38.000 0.043 0.000 1.086 29 I HN 0.197 nan 8.210 nan 0.000 0.483 30 A N 1.340 124.193 122.820 0.055 0.000 1.970 30 A HA 0.024 4.345 4.320 0.000 0.000 0.216 30 A C 2.168 179.792 177.584 0.067 0.000 1.170 30 A CA 1.102 53.176 52.037 0.062 0.000 0.645 30 A CB -0.421 18.617 19.000 0.063 0.000 0.816 30 A HN 0.487 nan 8.150 nan 0.000 0.447 31 L N -0.702 120.557 121.223 0.059 0.000 2.145 31 L HA 0.153 4.493 4.340 0.000 0.000 0.201 31 L C 2.304 179.244 176.870 0.116 0.000 1.075 31 L CA 1.868 56.745 54.840 0.061 0.000 0.773 31 L CB -0.544 41.527 42.059 0.019 0.000 0.936 31 L HN 0.315 nan 8.230 nan 0.000 0.451 32 R N 0.341 120.916 120.500 0.125 0.000 2.103 32 R HA -0.149 4.191 4.340 0.000 0.000 0.242 32 R C 1.616 178.049 176.300 0.222 0.000 1.142 32 R CA 1.904 58.132 56.100 0.212 0.000 0.960 32 R CB -0.675 29.720 30.300 0.159 0.000 0.858 32 R HN 0.449 nan 8.270 nan 0.000 0.439 33 N N -0.018 118.760 118.700 0.129 0.000 2.398 33 N HA -0.011 4.729 4.740 0.000 0.000 0.188 33 N C 0.935 176.495 175.510 0.083 0.000 1.122 33 N CA 0.278 53.378 53.050 0.082 0.000 0.866 33 N CB 0.206 38.725 38.487 0.053 0.000 0.970 33 N HN 0.278 nan 8.380 nan 0.000 0.462 34 R N -1.072 119.503 120.500 0.125 0.000 2.312 34 R HA 0.016 4.356 4.340 0.000 0.000 0.205 34 R C 1.483 177.880 176.300 0.163 0.000 0.904 34 R CA 0.046 56.212 56.100 0.111 0.000 1.052 34 R CB 0.129 30.489 30.300 0.100 0.000 1.014 34 R HN 0.169 nan 8.270 nan 0.000 0.503 35 W N 0.801 122.096 121.300 -0.009 0.000 2.630 35 W HA 0.111 4.771 4.660 0.000 0.000 0.275 35 W C 1.238 177.750 176.519 -0.013 0.000 1.192 35 W CA 0.419 57.756 57.345 -0.013 0.000 1.410 35 W CB 0.087 29.540 29.460 -0.010 0.000 1.075 35 W HN -0.202 nan 8.180 nan 0.000 0.581 36 R N 1.066 121.442 120.500 -0.206 0.000 2.303 36 R HA -0.118 4.222 4.340 0.000 0.000 0.225 36 R C 2.016 178.179 176.300 -0.229 0.000 1.114 36 R CA 1.265 57.136 56.100 -0.382 0.000 1.007 36 R CB -0.865 29.309 30.300 -0.210 0.000 0.861 36 R HN 0.393 nan 8.270 nan 0.000 0.471 37 R N -0.062 120.367 120.500 -0.118 0.000 2.193 37 R HA -0.031 4.309 4.340 0.000 0.000 0.213 37 R C 1.851 178.095 176.300 -0.094 0.000 1.055 37 R CA 0.658 56.711 56.100 -0.079 0.000 0.995 37 R CB -0.013 30.264 30.300 -0.038 0.000 0.893 37 R HN -0.038 nan 8.270 nan 0.000 0.459 38 M N 0.813 120.346 119.600 -0.112 0.000 2.098 38 M HA -0.038 4.442 4.480 0.000 0.000 0.262 38 M C 0.463 176.700 176.300 -0.106 0.000 1.072 38 M CA 1.681 56.934 55.300 -0.078 0.000 1.133 38 M CB 0.132 32.727 32.600 -0.009 0.000 1.344 38 M HN -0.067 nan 8.290 nan 0.000 0.414 39 Q N 1.002 120.689 119.800 -0.189 0.000 3.107 39 Q HA 0.412 4.752 4.340 0.000 0.000 0.268 39 Q C -1.370 174.561 176.000 -0.116 0.000 1.382 39 Q CA 0.532 56.241 55.803 -0.158 0.000 0.927 39 Q CB -0.752 27.848 28.738 -0.230 0.000 1.755 39 Q HN 0.386 nan 8.270 nan 0.000 0.545 40 L N -0.338 120.840 121.223 -0.076 0.000 2.518 40 L HA 0.276 4.616 4.340 0.000 0.000 0.257 40 L C 0.598 177.452 176.870 -0.025 0.000 0.980 40 L CA -1.209 53.601 54.840 -0.050 0.000 0.837 40 L CB 1.990 44.021 42.059 -0.047 0.000 1.410 40 L HN 0.355 nan 8.230 nan 0.000 0.410 41 Q N 0.463 120.256 119.800 -0.012 0.000 2.608 41 Q HA -0.075 4.265 4.340 0.000 0.000 0.400 41 Q C 0.447 176.456 176.000 0.015 0.000 1.147 41 Q CA 0.555 56.358 55.803 -0.001 0.000 0.948 41 Q CB 0.237 28.977 28.738 0.003 0.000 3.498 41 Q HN 0.623 nan 8.270 nan 0.000 0.481 42 E N 0.129 120.343 120.200 0.023 0.000 2.132 42 E HA 0.087 4.437 4.350 0.000 0.000 0.193 42 E C -1.043 175.636 176.600 0.132 0.000 0.951 42 E CA 0.103 56.521 56.400 0.030 0.000 0.843 42 E CB -0.900 28.785 29.700 -0.024 0.000 0.807 42 E HN 0.395 nan 8.360 nan 0.000 0.467 43 P HA -0.106 nan 4.420 nan 0.000 0.211 43 P C 0.251 177.656 177.300 0.175 0.000 1.179 43 P CA 1.232 64.456 63.100 0.208 0.000 0.910 43 P CB -0.009 31.754 31.700 0.105 0.000 0.785 44 L N -0.577 120.694 121.223 0.081 0.000 2.912 44 L HA 0.161 4.501 4.340 0.000 0.000 0.246 44 L C 1.788 178.677 176.870 0.032 0.000 1.371 44 L CA 0.471 55.331 54.840 0.033 0.000 1.196 44 L CB -0.688 41.378 42.059 0.011 0.000 1.596 44 L HN 0.040 nan 8.230 nan 0.000 0.429 45 R N -0.819 119.728 120.500 0.078 0.000 3.001 45 R HA -0.021 4.319 4.340 0.000 0.000 0.160 45 R C 1.971 178.310 176.300 0.065 0.000 0.830 45 R CA -0.039 56.089 56.100 0.047 0.000 1.363 45 R CB 0.154 30.477 30.300 0.039 0.000 1.669 45 R HN 0.535 nan 8.270 nan 0.000 0.553 46 H N 1.343 120.429 119.070 0.027 0.000 2.547 46 H HA 0.088 4.644 4.556 0.000 0.000 0.266 46 H C -0.834 174.634 175.328 0.233 0.000 0.988 46 H CA 0.527 56.642 56.048 0.111 0.000 1.147 46 H CB 0.161 29.983 29.762 0.100 0.000 1.365 46 H HN 0.362 nan 8.280 nan 0.000 0.589 47 E N 0.030 120.107 120.200 -0.205 0.000 2.460 47 E HA 0.457 4.807 4.350 0.000 0.000 0.249 47 E C -1.304 175.275 176.600 -0.036 0.000 0.962 47 E CA -1.013 55.284 56.400 -0.171 0.000 0.787 47 E CB 1.570 31.043 29.700 -0.379 0.000 1.341 47 E HN 0.043 nan 8.360 nan 0.000 0.407 48 V N 2.565 122.518 119.914 0.065 0.000 4.752 48 V HA 0.065 4.185 4.120 0.000 0.000 0.321 48 V C -0.853 175.313 176.094 0.119 0.000 1.055 48 V CA -0.190 62.145 62.300 0.058 0.000 1.683 48 V CB 0.978 32.820 31.823 0.032 0.000 0.508 48 V HN 0.732 nan 8.190 nan 0.000 0.468 49 T N 6.468 121.081 114.554 0.098 0.000 2.934 49 T HA 0.240 4.590 4.350 0.000 0.000 0.306 49 T C -2.338 172.427 174.700 0.109 0.000 1.042 49 T CA 0.106 62.272 62.100 0.110 0.000 1.145 49 T CB 0.786 69.689 68.868 0.057 0.000 0.982 49 T HN 0.563 nan 8.240 nan 0.000 0.544 50 P HA 0.087 nan 4.420 nan 0.000 0.268 50 P C -0.218 177.144 177.300 0.103 0.000 1.205 50 P CA -0.326 62.842 63.100 0.114 0.000 0.771 50 P CB 0.385 32.159 31.700 0.124 0.000 0.858 51 K N 3.519 123.968 120.400 0.083 0.000 2.110 51 K HA 0.135 4.455 4.320 0.000 0.000 0.260 51 K C 0.297 176.949 176.600 0.086 0.000 1.126 51 K CA 0.098 56.427 56.287 0.071 0.000 1.005 51 K CB -0.867 31.665 32.500 0.053 0.000 1.336 51 K HN 0.430 nan 8.250 nan 0.000 0.369 52 N N 2.119 120.884 118.700 0.109 0.000 2.265 52 N HA -0.012 4.729 4.740 0.000 0.000 0.231 52 N C 0.378 175.950 175.510 0.103 0.000 1.266 52 N CA 0.588 53.720 53.050 0.137 0.000 0.862 52 N CB 0.722 39.306 38.487 0.162 0.000 1.100 52 N HN 0.329 nan 8.380 nan 0.000 0.439 53 I N 1.062 121.706 120.570 0.124 0.000 2.603 53 I HA 0.363 4.533 4.170 0.000 0.000 0.300 53 I C -0.304 175.870 176.117 0.094 0.000 1.017 53 I CA -0.667 60.693 61.300 0.100 0.000 1.098 53 I CB 1.702 39.770 38.000 0.115 0.000 1.279 53 I HN 0.133 nan 8.210 nan 0.000 0.437 54 L N 5.775 127.027 121.223 0.049 0.000 2.377 54 L HA 0.493 4.833 4.340 0.000 0.000 0.270 54 L C -0.693 176.184 176.870 0.011 0.000 0.991 54 L CA -0.314 54.534 54.840 0.014 0.000 0.851 54 L CB 1.476 43.497 42.059 -0.063 0.000 1.218 54 L HN 0.512 nan 8.230 nan 0.000 0.420 55 M N 5.049 124.689 119.600 0.067 0.000 2.084 55 M HA 0.432 4.912 4.480 0.000 0.000 0.351 55 M C -0.594 175.747 176.300 0.068 0.000 1.240 55 M CA -0.156 55.194 55.300 0.084 0.000 1.083 55 M CB 1.153 33.853 32.600 0.167 0.000 1.593 55 M HN 0.421 nan 8.290 nan 0.000 0.463 56 I N 3.188 123.773 120.570 0.024 0.000 2.328 56 I HA 0.691 4.861 4.170 0.000 0.000 0.287 56 I C 0.451 176.613 176.117 0.076 0.000 1.012 56 I CA -0.356 60.965 61.300 0.035 0.000 1.195 56 I CB 1.173 39.131 38.000 -0.071 0.000 1.350 56 I HN 0.793 nan 8.210 nan 0.000 0.464 57 G N 5.792 114.661 108.800 0.115 0.000 2.576 57 G HA2 0.519 4.479 3.960 0.000 0.000 0.290 57 G HA3 0.519 4.479 3.960 0.000 0.000 0.290 57 G C -3.159 171.806 174.900 0.108 0.000 1.442 57 G CA -0.893 44.268 45.100 0.102 0.000 0.792 57 G HN 0.205 nan 8.290 nan 0.000 0.491 58 P HA 0.201 nan 4.420 nan 0.000 0.304 58 P C 0.135 177.490 177.300 0.091 0.000 1.332 58 P CA 0.404 63.557 63.100 0.089 0.000 0.807 58 P CB 0.311 32.064 31.700 0.089 0.000 1.545 59 T N -0.695 113.910 114.554 0.084 0.000 2.815 59 T HA 0.519 4.869 4.350 0.000 0.000 0.289 59 T C 0.267 175.020 174.700 0.089 0.000 1.000 59 T CA 0.269 62.418 62.100 0.081 0.000 0.958 59 T CB 0.553 69.458 68.868 0.062 0.000 0.944 59 T HN 0.747 nan 8.240 nan 0.000 0.442 60 G N 1.835 110.687 108.800 0.087 0.000 2.164 60 G HA2 -0.226 3.734 3.960 0.000 0.000 0.212 60 G HA3 -0.226 3.734 3.960 0.000 0.000 0.212 60 G C 0.627 175.580 174.900 0.089 0.000 1.031 60 G CA 0.130 45.276 45.100 0.075 0.000 0.730 60 G HN 1.098 nan 8.290 nan 0.000 0.501 61 V N -3.367 116.603 119.914 0.094 0.000 3.661 61 V HA 0.687 4.807 4.120 0.000 0.000 0.271 61 V C 1.575 177.711 176.094 0.069 0.000 1.315 61 V CA 0.967 63.324 62.300 0.094 0.000 1.072 61 V CB 0.457 32.341 31.823 0.102 0.000 0.830 61 V HN 2.197 nan 8.190 nan 0.000 0.443 62 G N 0.992 109.834 108.800 0.069 0.000 2.245 62 G HA2 -0.152 3.808 3.960 0.000 0.000 0.130 62 G HA3 -0.152 3.808 3.960 0.000 0.000 0.130 62 G C 0.329 175.272 174.900 0.072 0.000 1.040 62 G CA 0.210 45.342 45.100 0.054 0.000 0.713 62 G HN 0.423 nan 8.290 nan 0.000 0.488 63 K N -0.701 119.774 120.400 0.127 0.000 2.186 63 K HA 0.064 4.384 4.320 0.000 0.000 0.202 63 K C 2.263 178.987 176.600 0.207 0.000 1.052 63 K CA 1.437 57.849 56.287 0.209 0.000 0.965 63 K CB 0.116 32.786 32.500 0.283 0.000 0.746 63 K HN 0.294 nan 8.250 nan 0.000 0.457 64 T N 1.048 115.685 114.554 0.138 0.000 3.009 64 T HA 0.003 4.353 4.350 0.000 0.000 0.258 64 T C 1.503 176.096 174.700 -0.178 0.000 1.063 64 T CA 0.529 62.587 62.100 -0.070 0.000 1.139 64 T CB 0.157 69.128 68.868 0.171 0.000 0.890 64 T HN 0.089 nan 8.240 nan 0.000 0.471 65 E N 1.597 121.751 120.200 -0.075 0.000 2.038 65 E HA -0.031 4.319 4.350 0.000 0.000 0.195 65 E C 2.101 178.601 176.600 -0.167 0.000 1.000 65 E CA 0.958 57.300 56.400 -0.097 0.000 0.803 65 E CB -0.379 29.300 29.700 -0.035 0.000 0.750 65 E HN 0.493 nan 8.360 nan 0.000 0.448 66 I N 0.705 121.198 120.570 -0.129 0.000 2.850 66 I HA -0.211 3.959 4.170 0.000 0.000 0.266 66 I C 2.060 178.046 176.117 -0.218 0.000 1.257 66 I CA 0.746 61.967 61.300 -0.132 0.000 1.465 66 I CB -0.219 37.749 38.000 -0.053 0.000 1.091 66 I HN -0.020 nan 8.210 nan 0.000 0.467 67 A N 0.304 122.913 122.820 -0.352 0.000 2.115 67 A HA 0.005 4.325 4.320 0.000 0.000 0.211 67 A C 2.399 179.505 177.584 -0.796 0.000 1.169 67 A CA 0.214 51.973 52.037 -0.463 0.000 0.787 67 A CB -0.148 18.367 19.000 -0.808 0.000 0.858 67 A HN 0.291 nan 8.150 nan 0.000 0.474 68 R N -0.717 119.355 120.500 -0.713 0.000 2.090 68 R HA 0.084 4.424 4.340 0.000 0.000 0.219 68 R C 0.957 176.904 176.300 -0.588 0.000 1.100 68 R CA 0.205 55.784 56.100 -0.870 0.000 0.991 68 R CB -0.020 30.045 30.300 -0.391 0.000 0.893 68 R HN 0.103 nan 8.270 nan 0.000 0.443 69 R N 1.049 121.305 120.500 -0.407 0.000 2.535 69 R HA 0.021 4.361 4.340 0.000 0.000 0.233 69 R C 0.420 176.536 176.300 -0.308 0.000 1.202 69 R CA 0.320 56.204 56.100 -0.359 0.000 1.205 69 R CB -0.147 29.948 30.300 -0.342 0.000 1.153 69 R HN 0.237 nan 8.270 nan 0.000 0.512 70 L N -1.731 119.281 121.223 -0.351 0.000 3.519 70 L HA 0.319 4.659 4.340 0.000 0.000 0.323 70 L C 0.811 177.507 176.870 -0.291 0.000 1.289 70 L CA 0.168 54.850 54.840 -0.262 0.000 1.039 70 L CB 0.775 42.710 42.059 -0.205 0.000 1.438 70 L HN 0.009 nan 8.230 nan 0.000 0.619 71 A N -1.127 121.454 122.820 -0.397 0.000 2.211 71 A HA 0.338 4.658 4.320 0.000 0.000 0.208 71 A C 1.792 179.244 177.584 -0.221 0.000 1.250 71 A CA 0.024 51.852 52.037 -0.347 0.000 0.935 71 A CB 0.241 18.844 19.000 -0.662 0.000 0.982 71 A HN 0.110 nan 8.150 nan 0.000 0.490 72 K N -0.589 119.670 120.400 -0.236 0.000 2.306 72 K HA 0.300 4.620 4.320 0.000 0.000 0.200 72 K C 0.207 176.717 176.600 -0.150 0.000 1.083 72 K CA 0.451 56.638 56.287 -0.167 0.000 0.959 72 K CB -0.268 32.130 32.500 -0.171 0.000 0.994 72 K HN 0.323 nan 8.250 nan 0.000 0.492 73 L N 1.112 122.229 121.223 -0.177 0.000 2.855 73 L HA 0.150 4.490 4.340 0.000 0.000 0.245 73 L C 0.761 177.555 176.870 -0.127 0.000 1.276 73 L CA 0.253 55.008 54.840 -0.142 0.000 1.118 73 L CB -0.190 41.777 42.059 -0.152 0.000 1.444 73 L HN 0.168 nan 8.230 nan 0.000 0.440 74 A N -1.330 121.415 122.820 -0.126 0.000 2.509 74 A HA 0.070 4.390 4.320 0.000 0.000 0.169 74 A C 0.611 178.132 177.584 -0.105 0.000 1.956 74 A CA -0.256 51.710 52.037 -0.118 0.000 1.166 74 A CB -0.497 18.435 19.000 -0.113 0.000 1.180 74 A HN 0.306 nan 8.150 nan 0.000 0.406 75 N N -0.237 118.402 118.700 -0.102 0.000 2.456 75 N HA 0.037 4.777 4.740 0.000 0.000 0.297 75 N C -0.439 175.036 175.510 -0.059 0.000 1.441 75 N CA 0.499 53.502 53.050 -0.079 0.000 0.649 75 N CB -0.343 38.102 38.487 -0.070 0.000 0.983 75 N HN 1.830 nan 8.380 nan 0.000 0.488 76 A N 3.852 126.646 122.820 -0.044 0.000 2.590 76 A HA 0.572 4.892 4.320 0.000 0.000 0.294 76 A C -2.954 174.644 177.584 0.023 0.000 1.046 76 A CA -0.915 51.113 52.037 -0.015 0.000 0.684 76 A CB 1.226 20.217 19.000 -0.015 0.000 1.279 76 A HN 0.255 nan 8.150 nan 0.000 0.415 77 P HA 0.368 nan 4.420 nan 0.000 0.263 77 P C -1.047 176.334 177.300 0.135 0.000 1.195 77 P CA 0.633 63.765 63.100 0.053 0.000 0.762 77 P CB -0.026 31.678 31.700 0.008 0.000 0.799 78 F N 5.422 125.347 119.950 -0.041 0.000 2.579 78 F HA 0.790 5.317 4.527 0.000 0.000 0.324 78 F C -0.820 174.976 175.800 -0.007 0.000 1.058 78 F CA -1.306 56.675 58.000 -0.032 0.000 0.944 78 F CB 1.293 40.266 39.000 -0.046 0.000 1.245 78 F HN 0.166 nan 8.300 nan 0.000 0.477 79 I N 3.333 123.409 120.570 -0.823 0.000 2.739 79 I HA 0.280 4.450 4.170 0.000 0.000 0.287 79 I C -2.018 173.729 176.117 -0.617 0.000 1.558 79 I CA -0.442 60.530 61.300 -0.546 0.000 1.050 79 I CB 1.739 39.607 38.000 -0.221 0.000 1.432 79 I HN 0.618 nan 8.210 nan 0.000 0.432 80 K N 6.658 126.840 120.400 -0.363 0.000 2.221 80 K HA 0.909 5.229 4.320 0.000 0.000 0.258 80 K C -1.546 175.028 176.600 -0.044 0.000 0.944 80 K CA -0.675 55.548 56.287 -0.108 0.000 0.823 80 K CB 1.685 34.224 32.500 0.066 0.000 1.113 80 K HN 0.547 nan 8.250 nan 0.000 0.431 81 V N 0.047 119.941 119.914 -0.033 0.000 2.888 81 V HA 0.542 4.663 4.120 0.000 0.000 0.309 81 V C -1.198 174.863 176.094 -0.055 0.000 1.114 81 V CA -0.928 61.351 62.300 -0.035 0.000 0.940 81 V CB 1.663 33.469 31.823 -0.028 0.000 1.021 81 V HN 0.925 nan 8.190 nan 0.000 0.426 82 E N 2.791 122.968 120.200 -0.039 0.000 2.191 82 E HA 0.749 5.099 4.350 0.000 0.000 0.263 82 E C 0.214 176.790 176.600 -0.040 0.000 0.881 82 E CA -0.508 55.863 56.400 -0.048 0.000 0.757 82 E CB 1.963 31.645 29.700 -0.030 0.000 1.147 82 E HN 1.270 nan 8.360 nan 0.000 0.414 96 V N 1.404 121.319 119.914 0.002 0.000 3.212 96 V HA 0.099 4.219 4.120 0.000 0.000 0.244 96 V C 0.890 176.994 176.094 0.016 0.000 1.151 96 V CA 0.992 63.295 62.300 0.004 0.000 1.119 96 V CB 0.046 31.866 31.823 -0.004 0.000 0.838 96 V HN 0.662 nan 8.190 nan 0.000 0.470 97 D N 1.232 121.641 120.400 0.016 0.000 2.347 97 D HA -0.059 4.581 4.640 0.000 0.000 0.215 97 D C 2.014 178.328 176.300 0.024 0.000 0.976 97 D CA 1.356 55.370 54.000 0.024 0.000 0.884 97 D CB 0.095 40.908 40.800 0.021 0.000 0.915 97 D HN 0.589 nan 8.370 nan 0.000 0.526 98 S N -0.199 115.512 115.700 0.018 0.000 2.754 98 S HA 0.110 4.580 4.470 0.000 0.000 0.223 98 S C 1.618 176.226 174.600 0.012 0.000 0.951 98 S CA -0.214 57.995 58.200 0.015 0.000 0.954 98 S CB -0.429 62.777 63.200 0.011 0.000 0.780 98 S HN 0.202 nan 8.310 nan 0.000 0.509 99 I N 0.037 120.620 120.570 0.021 0.000 3.462 99 I HA 0.122 4.292 4.170 0.000 0.000 0.290 99 I C 1.559 177.687 176.117 0.018 0.000 1.236 99 I CA 0.254 61.566 61.300 0.021 0.000 1.418 99 I CB 0.039 38.066 38.000 0.046 0.000 1.102 99 I HN 0.307 nan 8.210 nan 0.000 0.441 100 I N 0.532 121.118 120.570 0.027 0.000 2.867 100 I HA -0.046 4.124 4.170 0.000 0.000 0.265 100 I C 2.430 178.545 176.117 -0.003 0.000 1.162 100 I CA 0.972 62.282 61.300 0.017 0.000 1.471 100 I CB -0.770 37.253 38.000 0.037 0.000 1.123 100 I HN 0.193 nan 8.210 nan 0.000 0.440 101 R N 0.927 121.429 120.500 0.004 0.000 2.285 101 R HA -0.140 4.200 4.340 0.000 0.000 0.213 101 R C 0.987 177.277 176.300 -0.017 0.000 1.068 101 R CA 1.111 57.210 56.100 -0.000 0.000 1.004 101 R CB 0.158 30.468 30.300 0.018 0.000 0.873 101 R HN 0.238 nan 8.270 nan 0.000 0.467 102 D N -0.499 119.889 120.400 -0.019 0.000 2.388 102 D HA -0.051 4.589 4.640 0.000 0.000 0.208 102 D C 1.273 177.548 176.300 -0.041 0.000 1.035 102 D CA 0.210 54.194 54.000 -0.027 0.000 0.875 102 D CB 0.245 41.032 40.800 -0.021 0.000 0.984 102 D HN 0.123 nan 8.370 nan 0.000 0.508 103 L N 0.329 121.525 121.223 -0.044 0.000 2.313 103 L HA 0.057 4.397 4.340 0.000 0.000 0.214 103 L C 1.776 178.608 176.870 -0.063 0.000 1.119 103 L CA 1.398 56.208 54.840 -0.049 0.000 0.809 103 L CB -0.245 41.784 42.059 -0.050 0.000 0.933 103 L HN -0.124 nan 8.230 nan 0.000 0.449 104 T N -1.346 113.153 114.554 -0.091 0.000 2.976 104 T HA -0.050 4.300 4.350 0.000 0.000 0.257 104 T C 1.117 175.689 174.700 -0.213 0.000 1.051 104 T CA 1.155 63.156 62.100 -0.166 0.000 1.141 104 T CB -0.093 68.645 68.868 -0.216 0.000 0.881 104 T HN 0.244 nan 8.240 nan 0.000 0.461 105 D N 0.830 121.142 120.400 -0.147 0.000 2.371 105 D HA 0.048 4.688 4.640 0.000 0.000 0.221 105 D C 1.648 177.917 176.300 -0.052 0.000 0.986 105 D CA 0.375 54.317 54.000 -0.096 0.000 0.899 105 D CB 0.028 40.807 40.800 -0.035 0.000 0.902 105 D HN 0.232 nan 8.370 nan 0.000 0.530 106 S N -1.045 114.626 115.700 -0.050 0.000 2.578 106 S HA 0.369 4.839 4.470 0.000 0.000 0.231 106 S C 1.238 175.827 174.600 -0.019 0.000 0.994 106 S CA 0.031 58.219 58.200 -0.019 0.000 0.956 106 S CB 0.276 63.474 63.200 -0.003 0.000 0.870 106 S HN 0.168 nan 8.310 nan 0.000 0.494 107 A N 0.792 123.584 122.820 -0.047 0.000 2.470 107 A HA 0.449 4.770 4.320 0.000 0.000 0.251 107 A C 1.571 179.134 177.584 -0.035 0.000 1.245 107 A CA -0.201 51.812 52.037 -0.040 0.000 0.932 107 A CB -0.090 18.878 19.000 -0.055 0.000 1.037 107 A HN 0.471 nan 8.150 nan 0.000 0.522 108 M N -0.631 118.951 119.600 -0.031 0.000 2.299 108 M HA 0.125 4.606 4.480 0.000 0.000 0.264 108 M C 0.439 176.744 176.300 0.009 0.000 1.095 108 M CA 1.124 56.425 55.300 0.001 0.000 1.165 108 M CB -0.989 31.624 32.600 0.022 0.000 1.349 108 M HN 0.064 nan 8.290 nan 0.000 0.446 109 K N 1.418 121.821 120.400 0.004 0.000 3.233 109 K HA 0.180 4.500 4.320 0.000 0.000 0.283 109 K C 0.001 176.601 176.600 -0.001 0.000 1.209 109 K CA 0.296 56.585 56.287 0.005 0.000 1.197 109 K CB -0.847 31.657 32.500 0.005 0.000 1.431 109 K HN 0.156 nan 8.250 nan 0.000 0.326 110 L N -1.743 119.479 121.223 -0.001 0.000 3.902 110 L HA 0.088 4.428 4.340 0.000 0.000 0.375 110 L C 0.380 177.249 176.870 -0.002 0.000 1.252 110 L CA 0.000 54.837 54.840 -0.005 0.000 1.221 110 L CB 0.901 42.954 42.059 -0.009 0.000 1.484 110 L HN 0.021 nan 8.230 nan 0.000 0.620 111 V N -1.720 118.196 119.914 0.004 0.000 3.629 111 V HA 0.173 4.293 4.120 0.000 0.000 0.194 111 V C 1.250 177.351 176.094 0.011 0.000 1.343 111 V CA -0.170 62.135 62.300 0.009 0.000 1.292 111 V CB 0.444 32.277 31.823 0.017 0.000 1.287 111 V HN 0.216 nan 8.190 nan 0.000 0.554 112 R N 1.119 121.629 120.500 0.017 0.000 4.263 112 R HA 0.193 4.533 4.340 0.000 0.000 0.248 112 R C 0.983 177.289 176.300 0.011 0.000 1.796 112 R CA 0.478 56.588 56.100 0.016 0.000 1.518 112 R CB -0.079 30.236 30.300 0.024 0.000 1.342 112 R HN 0.621 nan 8.270 nan 0.000 0.706 113 Q N -1.302 118.502 119.800 0.006 0.000 2.121 113 Q HA -0.117 4.224 4.340 0.000 0.000 0.163 113 Q C 0.812 176.810 176.000 -0.002 0.000 0.695 113 Q CA -0.141 55.663 55.803 0.002 0.000 0.854 113 Q CB -0.047 28.692 28.738 0.001 0.000 1.190 113 Q HN 0.443 nan 8.270 nan 0.000 0.357 114 Q N 0.454 120.252 119.800 -0.003 0.000 2.089 114 Q HA 0.016 4.356 4.340 0.000 0.000 0.195 114 Q C 0.277 176.274 176.000 -0.005 0.000 0.963 114 Q CA 0.779 56.577 55.803 -0.007 0.000 0.834 114 Q CB 0.426 29.158 28.738 -0.010 0.000 0.906 114 Q HN 0.151 nan 8.270 nan 0.000 0.452 115 E N 0.665 120.864 120.200 -0.002 0.000 2.424 115 E HA 0.048 4.399 4.350 0.000 0.000 0.237 115 E C 0.411 177.011 176.600 0.001 0.000 1.381 115 E CA 0.222 56.623 56.400 0.000 0.000 1.587 115 E CB 0.191 29.893 29.700 0.004 0.000 1.398 115 E HN 0.433 nan 8.360 nan 0.000 0.439 116 I N -1.417 119.153 120.570 -0.001 0.000 4.387 116 I HA 0.125 4.295 4.170 0.000 0.000 0.374 116 I C -0.255 175.860 176.117 -0.003 0.000 1.196 116 I CA 0.191 61.490 61.300 -0.000 0.000 1.221 116 I CB 0.647 38.648 38.000 0.002 0.000 2.146 116 I HN -0.042 nan 8.210 nan 0.000 0.711 117 A N 0.982 123.799 122.820 -0.005 0.000 2.806 117 A HA 0.442 4.762 4.320 0.000 0.000 0.266 117 A C 0.552 178.131 177.584 -0.009 0.000 0.926 117 A CA -0.104 51.929 52.037 -0.007 0.000 1.068 117 A CB 0.128 19.123 19.000 -0.008 0.000 1.189 117 A HN 0.316 nan 8.150 nan 0.000 0.481 118 K N -0.662 119.734 120.400 -0.007 0.000 2.639 118 K HA 0.047 4.367 4.320 0.000 0.000 0.155 118 K C -0.765 175.831 176.600 -0.006 0.000 2.086 118 K CA 0.370 56.652 56.287 -0.008 0.000 1.353 118 K CB 0.202 32.697 32.500 -0.010 0.000 2.331 118 K HN 0.254 nan 8.250 nan 0.000 0.554 119 N N 1.715 120.412 118.700 -0.004 0.000 2.672 119 N HA 0.168 4.908 4.740 0.000 0.000 0.295 119 N C -1.015 174.494 175.510 -0.001 0.000 1.924 119 N CA -0.114 52.934 53.050 -0.002 0.000 0.851 119 N CB 0.599 39.086 38.487 -0.001 0.000 1.281 119 N HN 0.104 nan 8.380 nan 0.000 0.494 234 L N 0.560 121.784 121.223 0.002 0.000 4.040 234 L HA -0.233 4.107 4.340 0.000 0.000 0.410 234 L C 0.349 177.221 176.870 0.004 0.000 1.187 234 L CA 1.044 55.886 54.840 0.003 0.000 0.956 234 L CB -1.501 40.560 42.059 0.003 0.000 2.022 234 L HN 0.818 nan 8.230 nan 0.000 0.897 235 I N -0.223 120.349 120.570 0.004 0.000 2.104 235 I HA -0.188 3.982 4.170 0.000 0.000 0.218 235 I C 1.073 177.194 176.117 0.006 0.000 1.048 235 I CA 1.437 62.740 61.300 0.005 0.000 1.344 235 I CB -0.231 37.771 38.000 0.003 0.000 1.116 235 I HN 0.584 nan 8.210 nan 0.000 0.392 236 N N 0.391 119.093 118.700 0.004 0.000 2.469 236 N HA -0.114 4.626 4.740 0.000 0.000 0.283 236 N C -2.281 173.232 175.510 0.005 0.000 1.326 236 N CA -0.425 52.627 53.050 0.004 0.000 0.646 236 N CB -0.683 37.808 38.487 0.006 0.000 0.894 236 N HN 0.200 nan 8.380 nan 0.000 0.533 237 P HA -0.176 nan 4.420 nan 0.000 0.214 237 P C 0.172 177.472 177.300 -0.001 0.000 1.163 237 P CA 1.269 64.367 63.100 -0.004 0.000 0.889 237 P CB 0.201 31.894 31.700 -0.012 0.000 0.790 238 E N -0.190 120.010 120.200 -0.001 0.000 2.467 238 E HA -0.024 4.326 4.350 0.000 0.000 0.321 238 E C 0.620 177.226 176.600 0.009 0.000 1.388 238 E CA 0.524 56.926 56.400 0.003 0.000 1.508 238 E CB -0.480 29.221 29.700 0.001 0.000 1.250 238 E HN 0.468 nan 8.360 nan 0.000 0.500 239 E N -0.205 120.004 120.200 0.015 0.000 2.410 239 E HA -0.022 4.328 4.350 0.000 0.000 0.188 239 E C 0.690 177.306 176.600 0.026 0.000 0.980 239 E CA 0.106 56.517 56.400 0.018 0.000 1.513 239 E CB 0.188 29.896 29.700 0.013 0.000 2.654 239 E HN 0.139 nan 8.360 nan 0.000 1.016 240 L N 1.270 122.513 121.223 0.033 0.000 2.477 240 L HA 0.209 4.549 4.340 0.000 0.000 0.220 240 L C 1.057 177.973 176.870 0.076 0.000 1.106 240 L CA 0.936 55.807 54.840 0.051 0.000 0.851 240 L CB 0.277 42.371 42.059 0.057 0.000 0.994 240 L HN -0.100 nan 8.230 nan 0.000 0.462 241 K N 0.138 120.578 120.400 0.065 0.000 3.129 241 K HA 0.162 4.482 4.320 0.000 0.000 0.241 241 K C 0.466 177.101 176.600 0.057 0.000 1.239 241 K CA 0.090 56.425 56.287 0.081 0.000 1.239 241 K CB 0.331 32.863 32.500 0.053 0.000 1.347 241 K HN 0.055 nan 8.250 nan 0.000 0.435 242 Q N -0.586 119.244 119.800 0.050 0.000 1.370 242 Q HA 0.022 4.362 4.340 0.000 0.000 0.143 242 Q C 0.788 176.808 176.000 0.032 0.000 0.648 242 Q CA 0.477 56.303 55.803 0.038 0.000 0.641 242 Q CB 0.009 28.765 28.738 0.029 0.000 1.126 242 Q HN 0.015 nan 8.270 nan 0.000 0.340 243 K N -0.447 119.973 120.400 0.033 0.000 2.352 243 K HA 0.506 4.826 4.320 0.000 0.000 0.194 243 K C 1.216 177.830 176.600 0.024 0.000 1.038 243 K CA 1.054 57.357 56.287 0.026 0.000 1.023 243 K CB 0.348 32.861 32.500 0.023 0.000 0.840 243 K HN 0.237 nan 8.250 nan 0.000 0.519 244 A N -0.072 122.766 122.820 0.031 0.000 1.963 244 A HA 0.222 4.542 4.320 0.000 0.000 0.207 244 A C 1.886 179.475 177.584 0.010 0.000 1.243 244 A CA 0.244 52.292 52.037 0.017 0.000 0.728 244 A CB -0.249 18.764 19.000 0.022 0.000 0.895 244 A HN 0.174 nan 8.150 nan 0.000 0.467 245 I N 0.421 121.006 120.570 0.025 0.000 2.315 245 I HA -0.220 3.950 4.170 0.000 0.000 0.248 245 I C 1.335 177.469 176.117 0.028 0.000 1.117 245 I CA 1.528 62.842 61.300 0.025 0.000 1.404 245 I CB -0.408 37.618 38.000 0.043 0.000 1.071 245 I HN 0.227 nan 8.210 nan 0.000 0.419 246 D N 0.860 121.278 120.400 0.029 0.000 2.350 246 D HA -0.078 4.562 4.640 0.000 0.000 0.216 246 D C 1.960 178.275 176.300 0.025 0.000 0.968 246 D CA 0.936 54.954 54.000 0.030 0.000 0.894 246 D CB 0.105 40.921 40.800 0.027 0.000 0.909 246 D HN 0.347 nan 8.370 nan 0.000 0.520 247 A N -0.485 122.345 122.820 0.017 0.000 1.997 247 A HA 0.070 4.390 4.320 0.000 0.000 0.212 247 A C 2.162 179.750 177.584 0.006 0.000 1.178 247 A CA 0.195 52.238 52.037 0.009 0.000 0.698 247 A CB -0.035 18.966 19.000 0.002 0.000 0.842 247 A HN 0.109 nan 8.150 nan 0.000 0.458 248 V N 0.365 120.281 119.914 0.003 0.000 2.273 248 V HA -0.200 3.920 4.120 0.000 0.000 0.242 248 V C 2.235 178.336 176.094 0.012 0.000 1.035 248 V CA 2.052 64.349 62.300 -0.004 0.000 1.013 248 V CB -0.872 30.942 31.823 -0.016 0.000 0.652 248 V HN 0.606 nan 8.190 nan 0.000 0.452 249 E N -0.279 119.942 120.200 0.034 0.000 2.273 249 E HA -0.316 4.034 4.350 0.000 0.000 0.198 249 E C 2.067 178.723 176.600 0.094 0.000 1.002 249 E CA 1.547 57.992 56.400 0.074 0.000 0.828 249 E CB -0.004 29.753 29.700 0.095 0.000 0.747 249 E HN 0.558 nan 8.360 nan 0.000 0.491 250 Q N 0.546 120.379 119.800 0.055 0.000 2.389 250 Q HA 0.059 4.399 4.340 0.000 0.000 0.198 250 Q C -0.017 176.005 176.000 0.036 0.000 0.967 250 Q CA 0.670 56.501 55.803 0.045 0.000 0.863 250 Q CB 0.553 29.309 28.738 0.030 0.000 0.987 250 Q HN -0.021 nan 8.270 nan 0.000 0.557 251 N N 1.136 119.848 118.700 0.019 0.000 2.500 251 N HA 0.468 5.208 4.740 0.000 0.000 0.236 251 N C -1.072 174.436 175.510 -0.004 0.000 1.022 251 N CA 0.358 53.412 53.050 0.008 0.000 0.935 251 N CB 1.164 39.651 38.487 -0.001 0.000 1.147 251 N HN 0.341 nan 8.380 nan 0.000 0.512 252 G N 1.747 110.535 108.800 -0.019 0.000 2.668 252 G HA2 0.502 4.462 3.960 0.000 0.000 0.284 252 G HA3 0.502 4.462 3.960 0.000 0.000 0.284 252 G C -0.724 174.126 174.900 -0.083 0.000 1.456 252 G CA -0.426 44.641 45.100 -0.055 0.000 1.214 252 G HN 0.402 nan 8.290 nan 0.000 0.568 253 I N 2.896 123.463 120.570 -0.004 0.000 2.390 253 I HA 0.259 4.429 4.170 0.000 0.000 0.283 253 I C -0.345 175.800 176.117 0.046 0.000 1.016 253 I CA -0.948 60.390 61.300 0.064 0.000 1.151 253 I CB 1.970 40.111 38.000 0.235 0.000 1.293 253 I HN 0.078 nan 8.210 nan 0.000 0.458 254 V N 6.509 126.366 119.914 -0.095 0.000 2.370 254 V HA 0.308 4.428 4.120 0.000 0.000 0.279 254 V C -0.465 175.736 176.094 0.178 0.000 1.029 254 V CA -0.562 61.713 62.300 -0.042 0.000 0.870 254 V CB 1.424 33.193 31.823 -0.090 0.000 0.984 254 V HN 0.405 nan 8.190 nan 0.000 0.451 255 F N 6.334 126.231 119.950 -0.088 0.000 2.411 255 F HA 0.636 5.163 4.527 0.000 0.000 0.352 255 F C -0.066 175.738 175.800 0.006 0.000 1.123 255 F CA -1.211 56.790 58.000 0.001 0.000 1.044 255 F CB 1.118 40.105 39.000 -0.023 0.000 1.135 255 F HN 0.361 nan 8.300 nan 0.000 0.461 256 I N 5.490 125.828 120.570 -0.387 0.000 2.347 256 I HA 0.173 4.343 4.170 0.000 0.000 0.283 256 I C -0.579 175.203 176.117 -0.557 0.000 1.058 256 I CA -0.647 60.452 61.300 -0.335 0.000 1.202 256 I CB 0.733 38.648 38.000 -0.142 0.000 1.386 256 I HN 0.464 nan 8.210 nan 0.000 0.475 257 D N 6.417 126.523 120.400 -0.490 0.000 2.302 257 D HA 0.085 4.725 4.640 0.000 0.000 0.248 257 D C -0.021 176.181 176.300 -0.162 0.000 1.094 257 D CA 0.445 54.234 54.000 -0.351 0.000 0.897 257 D CB 0.780 41.509 40.800 -0.119 0.000 1.200 257 D HN 0.334 nan 8.370 nan 0.000 0.429 258 E N 2.289 122.427 120.200 -0.103 0.000 2.560 258 E HA -0.219 4.131 4.350 0.000 0.000 0.158 258 E C 0.210 176.755 176.600 -0.092 0.000 1.709 258 E CA 0.278 56.632 56.400 -0.075 0.000 0.653 258 E CB -1.128 28.537 29.700 -0.059 0.000 1.090 258 E HN 0.645 nan 8.360 nan 0.000 0.355 259 I N 0.843 121.370 120.570 -0.072 0.000 3.854 259 I HA -0.098 4.072 4.170 0.000 0.000 0.312 259 I C 1.775 177.812 176.117 -0.134 0.000 1.273 259 I CA 0.477 61.745 61.300 -0.055 0.000 1.298 259 I CB 0.268 38.286 38.000 0.030 0.000 1.071 259 I HN 0.210 nan 8.210 nan 0.000 0.428 260 D N 0.840 121.039 120.400 -0.335 0.000 2.350 260 D HA -0.194 4.446 4.640 0.000 0.000 0.216 260 D C 1.127 177.198 176.300 -0.382 0.000 0.968 260 D CA 0.529 54.084 54.000 -0.741 0.000 0.894 260 D CB -0.261 39.743 40.800 -1.327 0.000 0.909 260 D HN 0.226 nan 8.370 nan 0.000 0.520 261 K N 0.851 121.114 120.400 -0.228 0.000 2.569 261 K HA 0.122 4.442 4.320 0.000 0.000 0.193 261 K C 1.128 177.661 176.600 -0.112 0.000 1.026 261 K CA 0.035 56.233 56.287 -0.149 0.000 1.093 261 K CB 0.044 32.481 32.500 -0.106 0.000 0.849 261 K HN 0.567 nan 8.250 nan 0.000 0.509 262 I N -3.066 117.435 120.570 -0.115 0.000 2.913 262 I HA 0.270 4.440 4.170 0.000 0.000 0.334 262 I C -0.503 175.575 176.117 -0.066 0.000 1.449 262 I CA -0.697 60.557 61.300 -0.076 0.000 0.867 262 I CB 0.061 38.026 38.000 -0.059 0.000 1.918 262 I HN -0.270 nan 8.210 nan 0.000 0.556 263 C N 1.313 120.565 119.300 -0.080 0.000 2.505 263 C HA 0.485 4.945 4.460 0.000 0.000 0.358 263 C C 0.448 175.413 174.990 -0.040 0.000 1.226 263 C CA -0.731 58.255 59.018 -0.054 0.000 1.900 263 C CB 2.040 29.738 27.740 -0.069 0.000 2.306 263 C HN 0.591 nan 8.230 nan 0.000 0.512 264 K N 1.937 122.324 120.400 -0.023 0.000 2.336 264 K HA 0.321 4.641 4.320 0.000 0.000 0.290 264 K C -0.258 176.330 176.600 -0.020 0.000 1.067 264 K CA 0.294 56.570 56.287 -0.018 0.000 0.962 264 K CB 0.033 32.528 32.500 -0.008 0.000 1.008 264 K HN 0.684 nan 8.250 nan 0.000 0.467 270 G N 1.859 110.648 108.800 -0.019 0.000 4.000 270 G HA2 0.584 4.544 3.960 0.000 0.000 0.260 270 G HA3 0.584 4.544 3.960 0.000 0.000 0.260 270 G C 0.528 175.420 174.900 -0.013 0.000 1.047 270 G CA 0.530 45.621 45.100 -0.015 0.000 0.860 270 G HN 1.013 nan 8.290 nan 0.000 0.464 271 A N 0.662 123.474 122.820 -0.014 0.000 1.876 271 A HA 0.512 4.832 4.320 0.000 0.000 0.193 271 A C 0.302 177.878 177.584 -0.013 0.000 1.883 271 A CA 0.942 52.971 52.037 -0.013 0.000 1.052 271 A CB 0.243 19.235 19.000 -0.013 0.000 1.049 271 A HN 0.321 nan 8.150 nan 0.000 0.615 272 D N -1.070 119.321 120.400 -0.015 0.000 2.269 272 D HA 0.499 5.139 4.640 0.000 0.000 0.244 272 D C -0.703 175.587 176.300 -0.017 0.000 0.992 272 D CA -0.587 53.404 54.000 -0.015 0.000 0.894 272 D CB 1.955 42.746 40.800 -0.014 0.000 1.248 272 D HN 0.067 nan 8.370 nan 0.000 0.468 273 V N 1.724 121.628 119.914 -0.016 0.000 2.454 273 V HA 0.203 4.323 4.120 0.000 0.000 0.255 273 V C 0.782 176.866 176.094 -0.017 0.000 1.009 273 V CA -0.052 62.237 62.300 -0.017 0.000 1.149 273 V CB -0.018 31.796 31.823 -0.015 0.000 1.418 273 V HN 0.768 nan 8.190 nan 0.000 0.567 274 S N 0.759 116.448 115.700 -0.019 0.000 2.524 274 S HA 0.125 4.595 4.470 0.000 0.000 0.215 274 S C 1.550 176.137 174.600 -0.022 0.000 0.986 274 S CA -0.295 57.894 58.200 -0.018 0.000 0.911 274 S CB -0.015 63.175 63.200 -0.017 0.000 0.805 274 S HN 0.591 nan 8.310 nan 0.000 0.501 275 R N 1.227 121.712 120.500 -0.025 0.000 2.280 275 R HA 0.167 4.507 4.340 0.000 0.000 0.207 275 R C 1.814 178.096 176.300 -0.030 0.000 1.043 275 R CA 1.038 57.120 56.100 -0.030 0.000 1.006 275 R CB -0.123 30.155 30.300 -0.037 0.000 0.885 275 R HN 0.547 nan 8.270 nan 0.000 0.467 276 E N 0.029 120.214 120.200 -0.025 0.000 2.479 276 E HA 0.014 4.364 4.350 0.000 0.000 0.193 276 E C 1.407 177.994 176.600 -0.022 0.000 1.049 276 E CA 0.009 56.395 56.400 -0.023 0.000 0.870 276 E CB 0.383 30.071 29.700 -0.019 0.000 0.944 276 E HN 0.402 nan 8.360 nan 0.000 0.492 277 G N -0.181 108.606 108.800 -0.022 0.000 2.510 277 G HA2 -0.089 3.871 3.960 0.000 0.000 0.212 277 G HA3 -0.089 3.871 3.960 0.000 0.000 0.212 277 G C 1.467 176.353 174.900 -0.024 0.000 1.151 277 G CA 0.016 45.103 45.100 -0.021 0.000 0.817 277 G HN 0.159 nan 8.290 nan 0.000 0.534 278 V N 0.567 120.465 119.914 -0.026 0.000 2.427 278 V HA -0.165 3.955 4.120 0.000 0.000 0.248 278 V C 2.670 178.743 176.094 -0.035 0.000 1.051 278 V CA 2.029 64.312 62.300 -0.029 0.000 1.048 278 V CB -0.191 31.614 31.823 -0.030 0.000 0.666 278 V HN 0.432 nan 8.190 nan 0.000 0.456 279 Q N -0.798 118.981 119.800 -0.035 0.000 2.437 279 Q HA -0.186 4.154 4.340 0.000 0.000 0.210 279 Q C 2.192 178.167 176.000 -0.042 0.000 0.972 279 Q CA 1.027 56.807 55.803 -0.039 0.000 0.903 279 Q CB 0.140 28.859 28.738 -0.030 0.000 0.967 279 Q HN 0.374 nan 8.270 nan 0.000 0.486 280 R N -0.146 120.333 120.500 -0.036 0.000 2.175 280 R HA 0.026 4.367 4.340 0.000 0.000 0.202 280 R C 1.114 177.392 176.300 -0.036 0.000 1.018 280 R CA 1.020 57.100 56.100 -0.034 0.000 1.029 280 R CB 0.355 30.640 30.300 -0.026 0.000 0.959 280 R HN 0.246 nan 8.270 nan 0.000 0.480 281 D N -0.284 120.096 120.400 -0.033 0.000 2.323 281 D HA -0.068 4.572 4.640 0.000 0.000 0.209 281 D C 0.786 177.062 176.300 -0.039 0.000 0.973 281 D CA 0.554 54.536 54.000 -0.030 0.000 0.874 281 D CB 0.310 41.097 40.800 -0.022 0.000 0.930 281 D HN 0.080 nan 8.370 nan 0.000 0.521 282 L N 0.906 122.097 121.223 -0.053 0.000 2.653 282 L HA 0.100 4.440 4.340 0.000 0.000 0.232 282 L C 1.371 178.168 176.870 -0.123 0.000 1.169 282 L CA 0.252 55.045 54.840 -0.079 0.000 0.951 282 L CB 0.156 42.169 42.059 -0.077 0.000 1.181 282 L HN -0.120 nan 8.230 nan 0.000 0.460 283 L N -0.172 120.993 121.223 -0.096 0.000 2.200 283 L HA 0.242 4.582 4.340 0.000 0.000 0.200 283 L C -0.723 176.083 176.870 -0.105 0.000 1.072 283 L CA 1.107 55.883 54.840 -0.108 0.000 0.787 283 L CB -1.010 41.006 42.059 -0.072 0.000 0.957 283 L HN 0.081 nan 8.230 nan 0.000 0.459 284 P HA -0.140 nan 4.420 nan 0.000 0.220 284 P C 1.554 178.827 177.300 -0.045 0.000 1.144 284 P CA 1.201 64.273 63.100 -0.046 0.000 0.800 284 P CB 0.127 31.813 31.700 -0.024 0.000 0.772 285 L N -0.854 120.325 121.223 -0.074 0.000 2.034 285 L HA -0.094 4.246 4.340 0.000 0.000 0.203 285 L C 2.400 179.156 176.870 -0.190 0.000 1.074 285 L CA 1.511 56.330 54.840 -0.035 0.000 0.748 285 L CB -1.762 40.298 42.059 0.002 0.000 0.905 285 L HN -0.100 nan 8.230 nan 0.000 0.439 286 V N -3.611 115.949 119.914 -0.591 0.000 2.913 286 V HA -0.158 3.962 4.120 0.000 0.000 0.260 286 V C 1.910 177.870 176.094 -0.223 0.000 1.098 286 V CA 1.280 63.113 62.300 -0.778 0.000 1.121 286 V CB -0.719 30.682 31.823 -0.703 0.000 0.714 286 V HN 0.493 nan 8.190 nan 0.000 0.487 287 E N 1.546 121.665 120.200 -0.135 0.000 2.035 287 E HA 0.436 4.786 4.350 0.000 0.000 0.191 287 E C 1.188 177.774 176.600 -0.024 0.000 0.966 287 E CA 0.837 57.200 56.400 -0.062 0.000 0.823 287 E CB 0.105 29.770 29.700 -0.058 0.000 0.791 287 E HN 0.713 nan 8.360 nan 0.000 0.459 288 G N 0.892 109.684 108.800 -0.014 0.000 1.968 288 G HA2 0.165 4.125 3.960 0.000 0.000 0.183 288 G HA3 0.165 4.125 3.960 0.000 0.000 0.183 288 G C -0.971 173.926 174.900 -0.005 0.000 1.665 288 G CA -0.077 45.017 45.100 -0.009 0.000 1.015 288 G HN 0.161 nan 8.290 nan 0.000 0.624 289 S N -0.165 115.543 115.700 0.015 0.000 2.900 289 S HA 0.911 5.381 4.470 0.000 0.000 0.320 289 S C -0.327 174.288 174.600 0.025 0.000 1.130 289 S CA -0.018 58.191 58.200 0.015 0.000 0.863 289 S CB 1.812 65.021 63.200 0.015 0.000 1.295 289 S HN 0.852 nan 8.310 nan 0.000 0.596 290 T N 1.822 116.391 114.554 0.025 0.000 3.064 290 T HA 0.418 4.768 4.350 0.000 0.000 0.367 290 T C -0.883 173.836 174.700 0.031 0.000 1.202 290 T CA -0.326 61.792 62.100 0.030 0.000 1.133 290 T CB 0.669 69.554 68.868 0.028 0.000 1.074 290 T HN 0.414 nan 8.240 nan 0.000 0.519 291 V N 3.666 123.602 119.914 0.036 0.000 2.572 291 V HA 0.247 4.367 4.120 0.000 0.000 0.291 291 V C 0.920 177.035 176.094 0.035 0.000 1.039 291 V CA -0.482 61.839 62.300 0.035 0.000 1.055 291 V CB 0.877 32.724 31.823 0.040 0.000 0.969 291 V HN 0.958 nan 8.190 nan 0.000 0.482 292 S N 2.841 118.561 115.700 0.033 0.000 2.464 292 S HA 0.441 4.911 4.470 0.000 0.000 0.313 292 S C 0.144 174.770 174.600 0.044 0.000 1.078 292 S CA -0.512 57.710 58.200 0.037 0.000 1.096 292 S CB 0.506 63.724 63.200 0.030 0.000 1.032 292 S HN 0.931 nan 8.310 nan 0.000 0.498 293 T N -0.373 114.216 114.554 0.058 0.000 2.849 293 T HA 0.404 4.754 4.350 0.000 0.000 0.276 293 T C 0.887 175.655 174.700 0.112 0.000 0.971 293 T CA -1.012 61.137 62.100 0.082 0.000 0.949 293 T CB 0.613 69.529 68.868 0.080 0.000 1.093 293 T HN 0.647 nan 8.240 nan 0.000 0.545 294 K N -0.673 119.830 120.400 0.171 0.000 2.551 294 K HA 0.060 4.380 4.320 0.000 0.000 0.192 294 K C 0.389 177.028 176.600 0.065 0.000 1.027 294 K CA 0.593 56.952 56.287 0.120 0.000 1.059 294 K CB -0.317 32.241 32.500 0.097 0.000 0.831 294 K HN 0.626 nan 8.250 nan 0.000 0.508 295 H N -0.067 119.009 119.070 0.011 0.000 2.893 295 H HA 0.317 4.873 4.556 0.000 0.000 0.270 295 H C 0.524 175.860 175.328 0.013 0.000 1.095 295 H CA 0.335 56.390 56.048 0.012 0.000 1.186 295 H CB 1.592 31.361 29.762 0.012 0.000 1.562 295 H HN 0.473 nan 8.280 nan 0.000 0.536 296 G N 0.098 108.970 108.800 0.119 0.000 2.343 296 G HA2 -0.070 3.891 3.960 0.000 0.000 0.465 296 G HA3 -0.070 3.891 3.960 0.000 0.000 0.465 296 G C -1.084 173.854 174.900 0.065 0.000 1.282 296 G CA -1.006 44.138 45.100 0.074 0.000 0.996 296 G HN -0.025 nan 8.290 nan 0.000 0.521 297 M N 1.171 120.801 119.600 0.049 0.000 2.383 297 M HA 0.371 4.851 4.480 0.000 0.000 0.337 297 M C 0.518 176.845 176.300 0.046 0.000 1.422 297 M CA -0.459 54.867 55.300 0.043 0.000 1.333 297 M CB -0.097 32.525 32.600 0.036 0.000 1.488 297 M HN 0.753 nan 8.290 nan 0.000 0.454 298 V N 5.206 125.147 119.914 0.045 0.000 2.383 298 V HA 0.295 4.415 4.120 0.000 0.000 0.275 298 V C 0.335 176.455 176.094 0.044 0.000 1.036 298 V CA -0.561 61.765 62.300 0.043 0.000 0.889 298 V CB 1.008 32.850 31.823 0.032 0.000 0.985 298 V HN 0.852 nan 8.190 nan 0.000 0.459 299 K N 3.530 123.960 120.400 0.050 0.000 2.180 299 K HA 0.341 4.661 4.320 0.000 0.000 0.251 299 K C 1.001 177.630 176.600 0.047 0.000 1.014 299 K CA 0.513 56.828 56.287 0.047 0.000 0.913 299 K CB 1.196 33.730 32.500 0.057 0.000 1.008 299 K HN 0.901 nan 8.250 nan 0.000 0.490 300 T N -2.551 112.027 114.554 0.039 0.000 2.969 300 T HA 0.066 4.416 4.350 0.000 0.000 0.258 300 T C 0.827 175.550 174.700 0.039 0.000 0.962 300 T CA 0.075 62.215 62.100 0.066 0.000 0.903 300 T CB -0.065 68.889 68.868 0.143 0.000 1.177 300 T HN 0.575 nan 8.240 nan 0.000 0.511 301 D N 1.972 122.326 120.400 -0.077 0.000 2.263 301 D HA -0.204 4.436 4.640 0.000 0.000 0.193 301 D C 1.430 177.541 176.300 -0.316 0.000 1.013 301 D CA 1.654 55.505 54.000 -0.248 0.000 0.892 301 D CB -0.191 40.327 40.800 -0.470 0.000 0.909 301 D HN 0.595 nan 8.370 nan 0.000 0.449 302 H N -1.082 118.032 119.070 0.074 0.000 2.652 302 H HA 0.256 4.812 4.556 0.000 0.000 0.274 302 H C 0.643 175.986 175.328 0.026 0.000 1.021 302 H CA -0.247 55.834 56.048 0.056 0.000 1.187 302 H CB 0.352 30.141 29.762 0.045 0.000 1.505 302 H HN 0.184 nan 8.280 nan 0.000 0.530 303 I N 2.134 122.736 120.570 0.054 0.000 2.836 303 I HA -0.089 4.081 4.170 0.000 0.000 0.285 303 I C 0.516 176.531 176.117 -0.171 0.000 1.174 303 I CA 0.114 61.330 61.300 -0.140 0.000 1.405 303 I CB 1.073 38.834 38.000 -0.398 0.000 1.385 303 I HN 0.010 nan 8.210 nan 0.000 0.594 304 L N 6.748 127.843 121.223 -0.213 0.000 2.276 304 L HA 0.456 4.796 4.340 0.000 0.000 0.286 304 L C -1.142 175.645 176.870 -0.138 0.000 1.024 304 L CA -0.189 54.612 54.840 -0.065 0.000 0.826 304 L CB 0.498 42.568 42.059 0.018 0.000 1.211 304 L HN 0.364 nan 8.230 nan 0.000 0.422 305 F N 5.672 125.675 119.950 0.089 0.000 2.404 305 F HA 0.521 5.049 4.527 0.000 0.000 0.339 305 F C 0.490 176.362 175.800 0.121 0.000 1.105 305 F CA -0.530 57.528 58.000 0.096 0.000 1.087 305 F CB 1.402 40.434 39.000 0.054 0.000 1.143 305 F HN 0.255 nan 8.300 nan 0.000 0.491 306 I N 2.851 123.636 120.570 0.359 0.000 2.468 306 I HA 0.564 4.734 4.170 0.000 0.000 0.285 306 I C -0.698 175.549 176.117 0.218 0.000 1.039 306 I CA -0.746 60.756 61.300 0.336 0.000 1.074 306 I CB 1.677 39.961 38.000 0.473 0.000 1.228 306 I HN 0.682 nan 8.210 nan 0.000 0.436 307 A N 4.613 127.485 122.820 0.087 0.000 2.330 307 A HA 0.834 5.154 4.320 0.000 0.000 0.327 307 A C -0.163 177.387 177.584 -0.056 0.000 1.155 307 A CA -0.469 51.519 52.037 -0.082 0.000 0.803 307 A CB 1.393 20.385 19.000 -0.013 0.000 1.208 307 A HN 0.706 nan 8.150 nan 0.000 0.477 308 S N 1.033 116.621 115.700 -0.187 0.000 2.621 308 S HA 0.945 5.415 4.470 0.000 0.000 0.302 308 S C -0.091 174.564 174.600 0.093 0.000 1.093 308 S CA -0.127 58.070 58.200 -0.005 0.000 1.017 308 S CB 1.848 65.049 63.200 0.002 0.000 1.077 308 S HN 2.134 nan 8.310 nan 0.000 0.517 309 G N -0.734 108.198 108.800 0.220 0.000 2.616 309 G HA2 0.629 4.589 3.960 0.000 0.000 0.294 309 G HA3 0.629 4.589 3.960 0.000 0.000 0.294 309 G C 0.203 175.301 174.900 0.331 0.000 1.489 309 G CA -0.225 45.056 45.100 0.301 0.000 0.836 309 G HN 1.089 nan 8.290 nan 0.000 0.527 310 A N 0.662 123.574 122.820 0.153 0.000 1.898 310 A HA 0.453 4.773 4.320 0.000 0.000 0.214 310 A C 1.151 178.870 177.584 0.226 0.000 1.183 310 A CA 1.072 53.190 52.037 0.134 0.000 0.622 310 A CB -0.689 18.335 19.000 0.040 0.000 0.824 310 A HN 1.524 nan 8.150 nan 0.000 0.444 311 F N -0.383 119.570 119.950 0.006 0.000 2.866 311 F HA -0.298 4.229 4.527 0.000 0.000 0.254 311 F C 1.542 177.347 175.800 0.007 0.000 1.009 311 F CA 1.130 59.133 58.000 0.004 0.000 0.907 311 F CB -1.515 37.488 39.000 0.006 0.000 0.859 311 F HN 0.656 nan 8.300 nan 0.000 0.842 312 Q N -1.161 118.682 119.800 0.072 0.000 2.423 312 Q HA 0.113 4.453 4.340 0.000 0.000 0.231 312 Q C 1.812 177.829 176.000 0.028 0.000 0.894 312 Q CA 1.000 56.837 55.803 0.056 0.000 0.938 312 Q CB -0.120 28.638 28.738 0.034 0.000 1.079 312 Q HN 0.506 nan 8.270 nan 0.000 0.552 313 V N -1.194 118.714 119.914 -0.010 0.000 2.492 313 V HA 0.392 4.512 4.120 0.000 0.000 0.241 313 V C 1.283 177.370 176.094 -0.011 0.000 1.041 313 V CA 0.426 62.714 62.300 -0.020 0.000 1.057 313 V CB -0.448 31.346 31.823 -0.048 0.000 0.711 313 V HN 0.337 nan 8.190 nan 0.000 0.468 314 A N 0.700 123.496 122.820 -0.040 0.000 2.326 314 A HA 0.852 5.172 4.320 0.000 0.000 0.303 314 A C 0.141 177.825 177.584 0.167 0.000 1.164 314 A CA -0.872 51.167 52.037 0.003 0.000 0.929 314 A CB 0.871 19.811 19.000 -0.101 0.000 1.363 314 A HN 0.559 nan 8.150 nan 0.000 0.498 315 R N -1.133 119.515 120.500 0.246 0.000 2.837 315 R HA 0.396 4.736 4.340 0.000 0.000 0.271 315 R C -2.297 174.241 176.300 0.396 0.000 0.993 315 R CA -1.729 54.560 56.100 0.315 0.000 0.931 315 R CB 1.334 31.715 30.300 0.134 0.000 1.206 315 R HN 0.332 nan 8.270 nan 0.000 0.474 316 P HA -0.209 nan 4.420 nan 0.000 0.216 316 P C 0.860 178.207 177.300 0.079 0.000 1.150 316 P CA 1.506 64.579 63.100 -0.046 0.000 0.843 316 P CB 0.179 31.708 31.700 -0.284 0.000 0.787 317 S N -1.813 113.919 115.700 0.054 0.000 2.595 317 S HA -0.094 4.376 4.470 0.000 0.000 0.235 317 S C 1.109 175.744 174.600 0.058 0.000 0.974 317 S CA 0.875 59.100 58.200 0.042 0.000 0.942 317 S CB -0.944 62.270 63.200 0.024 0.000 0.766 317 S HN 0.089 nan 8.310 nan 0.000 0.536 318 D N 1.181 121.640 120.400 0.098 0.000 2.319 318 D HA 0.310 4.950 4.640 0.000 0.000 0.230 318 D C -0.077 176.260 176.300 0.063 0.000 1.094 318 D CA 0.124 54.167 54.000 0.072 0.000 0.856 318 D CB -0.007 40.836 40.800 0.072 0.000 0.915 318 D HN 0.439 nan 8.370 nan 0.000 0.517 319 L N 1.123 122.390 121.223 0.074 0.000 2.322 319 L HA 0.393 4.733 4.340 0.000 0.000 0.279 319 L C 0.705 177.589 176.870 0.023 0.000 1.036 319 L CA -1.257 53.615 54.840 0.053 0.000 0.807 319 L CB 1.753 43.858 42.059 0.076 0.000 1.226 319 L HN -0.024 nan 8.230 nan 0.000 0.433 320 I N -0.052 120.523 120.570 0.008 0.000 2.906 320 I HA -0.035 4.135 4.170 0.000 0.000 0.301 320 I C -1.720 174.395 176.117 -0.004 0.000 1.221 320 I CA -1.086 60.213 61.300 -0.002 0.000 1.435 320 I CB -0.079 37.914 38.000 -0.011 0.000 1.345 320 I HN 0.472 nan 8.210 nan 0.000 0.558 321 P HA -0.175 nan 4.420 nan 0.000 0.218 321 P C 0.423 177.716 177.300 -0.012 0.000 1.146 321 P CA 1.476 64.572 63.100 -0.006 0.000 0.813 321 P CB 0.029 31.726 31.700 -0.005 0.000 0.778 322 E N -0.899 119.292 120.200 -0.015 0.000 2.322 322 E HA 0.145 4.495 4.350 0.000 0.000 0.195 322 E C 0.942 177.524 176.600 -0.030 0.000 1.198 322 E CA 0.089 56.476 56.400 -0.021 0.000 1.132 322 E CB -0.508 29.179 29.700 -0.021 0.000 1.213 322 E HN 0.278 nan 8.360 nan 0.000 0.450 323 L N -1.447 119.759 121.223 -0.029 0.000 4.914 323 L HA -0.002 4.338 4.340 0.000 0.000 0.494 323 L C 1.111 177.963 176.870 -0.029 0.000 0.929 323 L CA 0.184 55.001 54.840 -0.040 0.000 1.912 323 L CB 0.320 42.351 42.059 -0.048 0.000 1.710 323 L HN -0.052 nan 8.230 nan 0.000 0.601 324 Q N -0.202 119.587 119.800 -0.018 0.000 2.302 324 Q HA 0.138 4.478 4.340 0.000 0.000 0.202 324 Q C 1.611 177.601 176.000 -0.017 0.000 0.936 324 Q CA 1.075 56.869 55.803 -0.015 0.000 0.886 324 Q CB 0.287 29.019 28.738 -0.010 0.000 0.986 324 Q HN 0.588 nan 8.270 nan 0.000 0.487 325 G N 0.056 108.847 108.800 -0.016 0.000 3.088 325 G HA2 -0.051 3.909 3.960 0.000 0.000 0.212 325 G HA3 -0.051 3.909 3.960 0.000 0.000 0.212 325 G C 0.896 175.789 174.900 -0.011 0.000 1.173 325 G CA -0.158 44.934 45.100 -0.012 0.000 0.779 325 G HN -0.005 nan 8.290 nan 0.000 0.540 326 R N 0.082 120.571 120.500 -0.018 0.000 2.652 326 R HA 0.394 4.734 4.340 0.000 0.000 0.372 326 R C -0.186 176.109 176.300 -0.008 0.000 1.104 326 R CA -0.160 55.929 56.100 -0.019 0.000 1.072 326 R CB 0.095 30.366 30.300 -0.048 0.000 1.367 326 R HN 0.289 nan 8.270 nan 0.000 0.577 327 L N 0.079 121.301 121.223 -0.000 0.000 2.625 327 L HA 0.252 4.592 4.340 0.000 0.000 0.295 327 L C -1.954 174.919 176.870 0.005 0.000 1.368 327 L CA -0.916 53.931 54.840 0.010 0.000 0.685 327 L CB 2.065 44.122 42.059 -0.003 0.000 1.012 327 L HN -0.171 nan 8.230 nan 0.000 0.523 328 P HA -0.118 nan 4.420 nan 0.000 0.217 328 P C 0.525 177.828 177.300 0.006 0.000 1.148 328 P CA 1.297 64.401 63.100 0.007 0.000 0.828 328 P CB 0.271 31.979 31.700 0.015 0.000 0.783 329 I N 0.715 121.295 120.570 0.017 0.000 2.379 329 I HA 0.090 4.260 4.170 0.000 0.000 0.290 329 I C 0.639 176.757 176.117 0.002 0.000 1.063 329 I CA -0.264 61.046 61.300 0.016 0.000 1.351 329 I CB 0.442 38.463 38.000 0.035 0.000 1.410 329 I HN -0.195 nan 8.210 nan 0.000 0.505 330 R N 6.237 126.729 120.500 -0.012 0.000 2.310 330 R HA 0.429 4.769 4.340 0.000 0.000 0.316 330 R C -0.989 175.299 176.300 -0.020 0.000 1.004 330 R CA -0.598 55.481 56.100 -0.035 0.000 0.900 330 R CB 1.765 32.032 30.300 -0.054 0.000 1.152 330 R HN 0.395 nan 8.270 nan 0.000 0.513 331 V N 2.353 122.261 119.914 -0.010 0.000 2.459 331 V HA 0.338 4.458 4.120 0.000 0.000 0.295 331 V C -0.459 175.637 176.094 0.005 0.000 1.029 331 V CA -0.665 61.639 62.300 0.007 0.000 0.874 331 V CB 1.931 33.771 31.823 0.028 0.000 0.985 331 V HN 0.706 nan 8.190 nan 0.000 0.438 332 E N 6.152 126.356 120.200 0.007 0.000 2.114 332 E HA 0.481 4.831 4.350 0.000 0.000 0.266 332 E C -0.962 175.656 176.600 0.030 0.000 0.896 332 E CA -0.592 55.816 56.400 0.013 0.000 0.750 332 E CB 1.148 30.850 29.700 0.004 0.000 1.121 332 E HN 0.744 nan 8.360 nan 0.000 0.413 333 L N 3.144 124.394 121.223 0.045 0.000 2.375 333 L HA 0.397 4.737 4.340 0.000 0.000 0.271 333 L C 0.909 177.811 176.870 0.054 0.000 1.107 333 L CA -0.765 54.107 54.840 0.053 0.000 0.806 333 L CB 0.875 42.975 42.059 0.069 0.000 1.146 333 L HN 0.563 nan 8.230 nan 0.000 0.447 334 T N -0.753 113.832 114.554 0.052 0.000 2.912 334 T HA 0.694 5.044 4.350 0.000 0.000 0.280 334 T C 0.121 174.862 174.700 0.069 0.000 0.989 334 T CA -0.633 61.499 62.100 0.053 0.000 0.995 334 T CB 1.775 70.668 68.868 0.041 0.000 1.077 334 T HN 0.719 nan 8.240 nan 0.000 0.531 335 A N 1.086 123.951 122.820 0.074 0.000 2.272 335 A HA 0.661 4.981 4.320 0.000 0.000 0.275 335 A C 0.133 177.780 177.584 0.105 0.000 1.096 335 A CA -0.956 51.140 52.037 0.099 0.000 0.822 335 A CB -0.112 18.949 19.000 0.101 0.000 1.088 335 A HN 0.879 nan 8.150 nan 0.000 0.495 336 L N 1.887 123.206 121.223 0.161 0.000 2.257 336 L HA 0.349 4.689 4.340 0.000 0.000 0.290 336 L C 0.959 177.837 176.870 0.014 0.000 1.044 336 L CA -0.456 54.500 54.840 0.192 0.000 0.810 336 L CB 0.974 43.323 42.059 0.482 0.000 1.193 336 L HN 0.902 nan 8.230 nan 0.000 0.425 337 S N 2.662 118.288 115.700 -0.123 0.000 2.546 337 S HA 0.425 4.895 4.470 0.000 0.000 0.265 337 S C 1.306 175.460 174.600 -0.743 0.000 1.190 337 S CA 0.031 57.933 58.200 -0.496 0.000 1.014 337 S CB 0.963 63.974 63.200 -0.314 0.000 1.087 337 S HN 0.616 nan 8.310 nan 0.000 0.525 338 A N 0.520 122.793 122.820 -0.913 0.000 1.872 338 A HA 0.287 4.607 4.320 0.000 0.000 0.214 338 A C 2.419 179.874 177.584 -0.215 0.000 1.187 338 A CA 1.627 53.290 52.037 -0.624 0.000 0.614 338 A CB -1.754 16.965 19.000 -0.469 0.000 0.826 338 A HN 1.248 nan 8.150 nan 0.000 0.442 339 A N 0.104 122.824 122.820 -0.167 0.000 1.930 339 A HA -0.137 4.183 4.320 0.000 0.000 0.217 339 A C 1.637 179.212 177.584 -0.015 0.000 1.175 339 A CA 1.823 53.820 52.037 -0.068 0.000 0.627 339 A CB -0.553 18.408 19.000 -0.064 0.000 0.815 339 A HN 0.437 nan 8.150 nan 0.000 0.443 340 D N -1.158 119.239 120.400 -0.005 0.000 2.264 340 D HA -0.069 4.571 4.640 0.000 0.000 0.208 340 D C 1.207 177.593 176.300 0.143 0.000 0.966 340 D CA 0.826 54.862 54.000 0.060 0.000 0.864 340 D CB -0.297 40.548 40.800 0.075 0.000 0.933 340 D HN 0.444 nan 8.370 nan 0.000 0.499 341 F N 0.867 120.762 119.950 -0.092 0.000 2.512 341 F HA 0.086 4.614 4.527 0.000 0.000 0.296 341 F C 2.248 178.021 175.800 -0.045 0.000 1.110 341 F CA 0.310 58.278 58.000 -0.054 0.000 1.446 341 F CB 0.091 39.062 39.000 -0.047 0.000 1.092 341 F HN -0.072 nan 8.300 nan 0.000 0.554 342 E N 0.123 120.382 120.200 0.100 0.000 2.046 342 E HA -0.162 4.188 4.350 0.000 0.000 0.190 342 E C 2.287 178.887 176.600 -0.001 0.000 0.982 342 E CA 0.969 57.389 56.400 0.033 0.000 0.800 342 E CB 0.125 29.833 29.700 0.014 0.000 0.756 342 E HN 0.306 nan 8.360 nan 0.000 0.449 343 R N 0.199 120.695 120.500 -0.006 0.000 2.073 343 R HA -0.012 4.328 4.340 0.000 0.000 0.229 343 R C 2.452 178.726 176.300 -0.043 0.000 1.120 343 R CA 1.227 57.313 56.100 -0.023 0.000 0.967 343 R CB -0.286 30.001 30.300 -0.022 0.000 0.862 343 R HN 0.252 nan 8.270 nan 0.000 0.436 344 I N 0.956 121.487 120.570 -0.064 0.000 2.700 344 I HA -0.222 3.948 4.170 0.000 0.000 0.261 344 I C 1.770 177.837 176.117 -0.083 0.000 1.219 344 I CA 0.603 61.845 61.300 -0.097 0.000 1.463 344 I CB -0.064 37.822 38.000 -0.190 0.000 1.092 344 I HN 0.128 nan 8.210 nan 0.000 0.452 345 L N 0.038 121.221 121.223 -0.068 0.000 2.418 345 L HA -0.069 4.271 4.340 0.000 0.000 0.218 345 L C 2.133 179.000 176.870 -0.005 0.000 1.125 345 L CA 1.829 56.643 54.840 -0.044 0.000 0.835 345 L CB -0.397 41.628 42.059 -0.057 0.000 0.953 345 L HN 0.422 nan 8.230 nan 0.000 0.454 346 T N -6.508 108.041 114.554 -0.008 0.000 3.321 346 T HA 0.055 4.405 4.350 0.000 0.000 0.251 346 T C 1.496 176.181 174.700 -0.025 0.000 0.999 346 T CA 0.208 62.314 62.100 0.011 0.000 1.186 346 T CB -0.402 68.480 68.868 0.023 0.000 1.163 346 T HN 0.141 nan 8.240 nan 0.000 0.399 347 E N 2.351 122.520 120.200 -0.051 0.000 2.108 347 E HA -0.074 4.276 4.350 0.000 0.000 0.203 347 E C -1.517 174.980 176.600 -0.172 0.000 1.022 347 E CA 1.074 57.413 56.400 -0.102 0.000 0.823 347 E CB -1.642 28.003 29.700 -0.090 0.000 0.744 347 E HN 0.447 nan 8.360 nan 0.000 0.456 348 P HA -0.037 nan 4.420 nan 0.000 0.268 348 P C -0.454 176.755 177.300 -0.151 0.000 1.205 348 P CA 0.427 63.431 63.100 -0.159 0.000 0.771 348 P CB 0.370 32.038 31.700 -0.054 0.000 0.858 349 H N 2.508 121.474 119.070 -0.174 0.000 2.964 349 H HA 0.155 4.711 4.556 0.000 0.000 0.328 349 H C 1.170 176.478 175.328 -0.033 0.000 1.030 349 H CA 1.180 57.151 56.048 -0.128 0.000 1.445 349 H CB -0.026 29.609 29.762 -0.212 0.000 1.449 349 H HN 0.650 nan 8.280 nan 0.000 0.581 350 A N 2.859 125.754 122.820 0.126 0.000 2.930 350 A HA -0.216 4.104 4.320 0.000 0.000 0.273 350 A C 1.061 178.681 177.584 0.061 0.000 1.435 350 A CA 0.728 52.810 52.037 0.075 0.000 0.780 350 A CB -2.274 16.768 19.000 0.070 0.000 1.034 350 A HN 0.799 nan 8.150 nan 0.000 0.562 351 S N -1.131 114.605 115.700 0.060 0.000 2.589 351 S HA 0.548 5.018 4.470 0.000 0.000 0.265 351 S C 1.322 175.979 174.600 0.095 0.000 1.342 351 S CA -0.113 58.123 58.200 0.060 0.000 1.005 351 S CB 0.668 63.893 63.200 0.041 0.000 0.909 351 S HN 0.750 nan 8.310 nan 0.000 0.555 352 L N 1.010 122.300 121.223 0.113 0.000 2.127 352 L HA -0.132 4.208 4.340 0.000 0.000 0.211 352 L C 3.025 180.094 176.870 0.332 0.000 1.089 352 L CA 1.654 56.616 54.840 0.203 0.000 0.757 352 L CB -1.289 40.879 42.059 0.181 0.000 0.899 352 L HN 1.037 nan 8.230 nan 0.000 0.434 353 T N -3.405 111.308 114.554 0.266 0.000 2.777 353 T HA -0.179 4.171 4.350 0.000 0.000 0.266 353 T C 1.588 176.533 174.700 0.408 0.000 1.040 353 T CA 1.182 63.575 62.100 0.488 0.000 1.141 353 T CB -0.228 68.870 68.868 0.382 0.000 0.868 353 T HN 0.405 nan 8.240 nan 0.000 0.444 354 E N 1.200 121.532 120.200 0.220 0.000 2.051 354 E HA -0.076 4.274 4.350 0.000 0.000 0.189 354 E C 2.669 179.325 176.600 0.095 0.000 0.979 354 E CA 0.787 57.263 56.400 0.127 0.000 0.803 354 E CB -0.182 29.568 29.700 0.084 0.000 0.761 354 E HN 0.599 nan 8.360 nan 0.000 0.451 355 Q N -0.177 119.670 119.800 0.078 0.000 2.197 355 Q HA -0.198 4.142 4.340 0.000 0.000 0.207 355 Q C 1.642 177.579 176.000 -0.105 0.000 0.984 355 Q CA 1.423 57.202 55.803 -0.039 0.000 0.869 355 Q CB -0.114 28.559 28.738 -0.108 0.000 0.906 355 Q HN 0.388 nan 8.270 nan 0.000 0.426 356 Y N 0.094 120.451 120.300 0.096 0.000 2.448 356 Y HA -0.008 4.542 4.550 0.000 0.000 0.289 356 Y C 2.208 178.117 175.900 0.015 0.000 1.114 356 Y CA 0.622 58.781 58.100 0.098 0.000 1.235 356 Y CB 0.263 38.860 38.460 0.229 0.000 1.045 356 Y HN -0.074 nan 8.280 nan 0.000 0.554 357 K N -0.145 120.317 120.400 0.103 0.000 2.097 357 K HA -0.124 4.196 4.320 0.000 0.000 0.205 357 K C 2.149 178.738 176.600 -0.018 0.000 1.050 357 K CA 1.067 57.331 56.287 -0.038 0.000 0.938 357 K CB -0.087 32.380 32.500 -0.055 0.000 0.718 357 K HN 0.272 nan 8.250 nan 0.000 0.442 358 A N 0.694 123.510 122.820 -0.006 0.000 1.878 358 A HA -0.005 4.315 4.320 0.000 0.000 0.213 358 A C 1.917 179.484 177.584 -0.028 0.000 1.192 358 A CA 0.650 52.675 52.037 -0.020 0.000 0.619 358 A CB -0.435 18.551 19.000 -0.023 0.000 0.837 358 A HN 0.216 nan 8.150 nan 0.000 0.446 359 L N -0.591 120.603 121.223 -0.048 0.000 2.353 359 L HA -0.090 4.250 4.340 0.000 0.000 0.220 359 L C 1.972 178.838 176.870 -0.007 0.000 1.133 359 L CA 0.610 55.416 54.840 -0.057 0.000 0.798 359 L CB -0.168 41.803 42.059 -0.147 0.000 0.922 359 L HN 0.370 nan 8.230 nan 0.000 0.445 360 M N -2.092 117.520 119.600 0.020 0.000 2.337 360 M HA 0.154 4.634 4.480 0.000 0.000 0.256 360 M C 2.067 178.370 176.300 0.004 0.000 1.075 360 M CA 0.419 55.740 55.300 0.035 0.000 1.024 360 M CB -0.161 32.482 32.600 0.071 0.000 1.429 360 M HN 0.145 nan 8.290 nan 0.000 0.497 361 A N -0.038 122.776 122.820 -0.010 0.000 2.021 361 A HA -0.000 4.320 4.320 0.000 0.000 0.216 361 A C 2.053 179.627 177.584 -0.015 0.000 1.163 361 A CA 1.350 53.376 52.037 -0.018 0.000 0.676 361 A CB -0.639 18.347 19.000 -0.023 0.000 0.818 361 A HN 0.380 nan 8.150 nan 0.000 0.453 362 T N 0.424 114.970 114.554 -0.014 0.000 2.962 362 T HA -0.057 4.293 4.350 0.000 0.000 0.270 362 T C 1.373 176.066 174.700 -0.011 0.000 1.088 362 T CA 1.203 63.295 62.100 -0.014 0.000 1.127 362 T CB -0.101 68.758 68.868 -0.016 0.000 0.883 362 T HN 0.471 nan 8.240 nan 0.000 0.493 363 E N 0.436 120.631 120.200 -0.008 0.000 2.435 363 E HA 0.148 4.498 4.350 0.000 0.000 0.195 363 E C 1.634 178.226 176.600 -0.013 0.000 1.029 363 E CA 0.437 56.832 56.400 -0.008 0.000 0.865 363 E CB 0.056 29.756 29.700 0.000 0.000 0.833 363 E HN 0.578 nan 8.360 nan 0.000 0.510 364 G N 0.894 109.685 108.800 -0.014 0.000 2.131 364 G HA2 -0.236 3.724 3.960 0.000 0.000 0.223 364 G HA3 -0.236 3.724 3.960 0.000 0.000 0.223 364 G C 0.155 175.044 174.900 -0.018 0.000 0.990 364 G CA 0.269 45.359 45.100 -0.017 0.000 0.671 364 G HN 0.128 nan 8.290 nan 0.000 0.521 365 V N 0.443 120.346 119.914 -0.017 0.000 2.628 365 V HA 0.552 4.672 4.120 0.000 0.000 0.306 365 V C 0.351 176.427 176.094 -0.031 0.000 1.045 365 V CA -0.941 61.346 62.300 -0.021 0.000 0.905 365 V CB 1.914 33.730 31.823 -0.012 0.000 0.997 365 V HN 0.402 nan 8.190 nan 0.000 0.436 366 N N 3.165 121.840 118.700 -0.041 0.000 2.417 366 N HA 0.757 5.497 4.740 0.000 0.000 0.300 366 N C -1.223 174.237 175.510 -0.084 0.000 1.102 366 N CA -0.653 52.361 53.050 -0.060 0.000 0.886 366 N CB 1.653 40.109 38.487 -0.051 0.000 1.203 366 N HN 0.775 nan 8.380 nan 0.000 0.496 367 I N -0.465 120.021 120.570 -0.140 0.000 2.607 367 I HA 0.584 4.754 4.170 0.000 0.000 0.290 367 I C -1.036 174.902 176.117 -0.299 0.000 1.129 367 I CA -1.088 60.084 61.300 -0.212 0.000 1.042 367 I CB 1.927 39.755 38.000 -0.286 0.000 1.242 367 I HN 0.370 nan 8.210 nan 0.000 0.421 368 A N 6.114 128.824 122.820 -0.184 0.000 2.276 368 A HA 0.695 5.015 4.320 0.000 0.000 0.316 368 A C -1.010 176.593 177.584 0.033 0.000 1.229 368 A CA -0.364 51.614 52.037 -0.099 0.000 0.851 368 A CB 0.272 19.263 19.000 -0.014 0.000 1.165 368 A HN 0.757 nan 8.150 nan 0.000 0.513 369 F N 2.916 122.894 119.950 0.045 0.000 2.318 369 F HA 0.162 4.689 4.527 0.000 0.000 0.356 369 F C 1.435 177.256 175.800 0.036 0.000 1.109 369 F CA -0.552 57.475 58.000 0.046 0.000 1.234 369 F CB 1.125 40.150 39.000 0.042 0.000 1.545 369 F HN 0.694 nan 8.300 nan 0.000 0.534 370 T N 0.262 114.952 114.554 0.225 0.000 2.791 370 T HA -0.070 4.280 4.350 0.000 0.000 0.323 370 T C 1.673 176.433 174.700 0.100 0.000 1.082 370 T CA 0.425 62.602 62.100 0.129 0.000 1.084 370 T CB 1.064 69.991 68.868 0.099 0.000 0.992 370 T HN 0.708 nan 8.240 nan 0.000 0.547 371 T N 0.287 114.881 114.554 0.067 0.000 2.857 371 T HA -0.098 4.252 4.350 0.000 0.000 0.266 371 T C 1.434 176.152 174.700 0.030 0.000 1.048 371 T CA 1.269 63.395 62.100 0.044 0.000 1.139 371 T CB -0.438 68.450 68.868 0.033 0.000 0.874 371 T HN 0.817 nan 8.240 nan 0.000 0.455 372 D N 2.089 122.509 120.400 0.034 0.000 2.378 372 D HA 0.129 4.769 4.640 0.000 0.000 0.222 372 D C 1.666 177.980 176.300 0.024 0.000 0.980 372 D CA 0.790 54.806 54.000 0.026 0.000 0.907 372 D CB -0.403 40.414 40.800 0.029 0.000 0.899 372 D HN 0.615 nan 8.370 nan 0.000 0.527 373 A N -0.080 122.757 122.820 0.029 0.000 2.343 373 A HA 0.303 4.623 4.320 0.000 0.000 0.223 373 A C 2.003 179.566 177.584 -0.035 0.000 1.214 373 A CA -0.046 52.000 52.037 0.014 0.000 0.900 373 A CB 0.257 19.289 19.000 0.055 0.000 0.942 373 A HN 0.148 nan 8.150 nan 0.000 0.507 374 V N -0.094 119.804 119.914 -0.027 0.000 2.725 374 V HA -0.081 4.039 4.120 0.000 0.000 0.247 374 V C 2.236 178.314 176.094 -0.026 0.000 1.058 374 V CA 1.624 63.890 62.300 -0.056 0.000 1.080 374 V CB -0.336 31.469 31.823 -0.031 0.000 0.713 374 V HN 0.457 nan 8.190 nan 0.000 0.465 375 K N 0.502 120.897 120.400 -0.008 0.000 2.057 375 K HA -0.078 4.242 4.320 0.000 0.000 0.206 375 K C 1.697 178.299 176.600 0.004 0.000 1.050 375 K CA 1.028 57.315 56.287 0.001 0.000 0.935 375 K CB -0.095 32.406 32.500 0.002 0.000 0.715 375 K HN 0.340 nan 8.250 nan 0.000 0.439 376 K N 0.515 120.912 120.400 -0.004 0.000 2.591 376 K HA 0.066 4.386 4.320 0.000 0.000 0.197 376 K C 1.107 177.697 176.600 -0.016 0.000 1.026 376 K CA 0.386 56.670 56.287 -0.005 0.000 1.127 376 K CB 0.251 32.747 32.500 -0.007 0.000 0.871 376 K HN 0.206 nan 8.250 nan 0.000 0.507 377 I N -1.366 119.195 120.570 -0.015 0.000 4.624 377 I HA 0.027 4.197 4.170 0.000 0.000 0.327 377 I C 1.722 177.876 176.117 0.060 0.000 1.295 377 I CA 0.189 61.477 61.300 -0.020 0.000 1.267 377 I CB 0.599 38.540 38.000 -0.098 0.000 1.249 377 I HN 0.004 nan 8.210 nan 0.000 0.440 378 A N 0.247 123.117 122.820 0.082 0.000 1.956 378 A HA 0.008 4.328 4.320 0.000 0.000 0.212 378 A C 1.744 179.409 177.584 0.134 0.000 1.188 378 A CA 0.696 52.846 52.037 0.189 0.000 0.675 378 A CB -0.115 18.972 19.000 0.146 0.000 0.845 378 A HN 0.298 nan 8.150 nan 0.000 0.455 379 E N -0.467 119.776 120.200 0.072 0.000 2.349 379 E HA 0.469 4.819 4.350 0.000 0.000 0.201 379 E C 0.437 177.086 176.600 0.082 0.000 1.087 379 E CA 0.272 56.720 56.400 0.080 0.000 1.128 379 E CB -0.036 29.688 29.700 0.041 0.000 1.188 379 E HN 0.481 nan 8.360 nan 0.000 0.445 380 A N -0.589 122.278 122.820 0.078 0.000 2.664 380 A HA 0.442 4.762 4.320 0.000 0.000 0.222 380 A C 1.320 178.932 177.584 0.048 0.000 1.320 380 A CA 0.437 52.499 52.037 0.041 0.000 1.029 380 A CB 0.555 19.564 19.000 0.015 0.000 1.318 380 A HN 0.249 nan 8.150 nan 0.000 0.589 381 A N -1.546 121.335 122.820 0.100 0.000 2.382 381 A HA 0.478 4.798 4.320 0.000 0.000 0.228 381 A C 1.313 178.925 177.584 0.047 0.000 1.217 381 A CA 0.618 52.734 52.037 0.131 0.000 0.923 381 A CB -0.322 18.855 19.000 0.295 0.000 0.979 381 A HN 0.583 nan 8.150 nan 0.000 0.515 382 F N 0.821 120.641 119.950 -0.216 0.000 2.317 382 F HA 0.174 4.701 4.527 0.000 0.000 0.290 382 F C 1.960 177.642 175.800 -0.196 0.000 1.075 382 F CA 1.083 58.860 58.000 -0.372 0.000 1.380 382 F CB -0.022 38.741 39.000 -0.394 0.000 1.093 382 F HN 0.182 nan 8.300 nan 0.000 0.524 383 R N 0.565 120.977 120.500 -0.147 0.000 2.159 383 R HA -0.091 4.249 4.340 0.000 0.000 0.237 383 R C 1.542 177.719 176.300 -0.206 0.000 1.131 383 R CA 1.946 57.926 56.100 -0.201 0.000 0.982 383 R CB -1.033 29.228 30.300 -0.066 0.000 0.868 383 R HN 0.280 nan 8.270 nan 0.000 0.453 384 V N 0.247 120.073 119.914 -0.147 0.000 3.052 384 V HA 0.017 4.137 4.120 0.000 0.000 0.254 384 V C 1.408 177.423 176.094 -0.132 0.000 1.100 384 V CA 1.500 63.736 62.300 -0.107 0.000 1.112 384 V CB -0.467 31.331 31.823 -0.042 0.000 0.738 384 V HN 0.426 nan 8.190 nan 0.000 0.469 385 N N -0.080 118.499 118.700 -0.202 0.000 2.422 385 N HA -0.035 4.705 4.740 0.000 0.000 0.181 385 N C 1.403 176.760 175.510 -0.254 0.000 1.080 385 N CA 0.199 53.138 53.050 -0.185 0.000 0.893 385 N CB 0.301 38.691 38.487 -0.162 0.000 0.973 385 N HN 0.468 nan 8.380 nan 0.000 0.456 386 E N 0.621 120.600 120.200 -0.368 0.000 2.496 386 E HA 0.104 4.454 4.350 0.000 0.000 0.202 386 E C -0.082 176.390 176.600 -0.214 0.000 1.021 386 E CA 0.084 56.281 56.400 -0.338 0.000 1.015 386 E CB 0.299 29.682 29.700 -0.528 0.000 1.102 386 E HN 0.116 nan 8.360 nan 0.000 0.452 387 K N -0.732 119.571 120.400 -0.161 0.000 2.603 387 K HA 0.161 4.481 4.320 0.000 0.000 0.202 387 K C -0.585 175.968 176.600 -0.079 0.000 1.279 387 K CA 0.079 56.300 56.287 -0.111 0.000 1.056 387 K CB 1.715 34.151 32.500 -0.106 0.000 1.062 387 K HN -0.057 nan 8.250 nan 0.000 0.606 388 T N -0.072 114.437 114.554 -0.076 0.000 2.637 388 T HA 0.170 4.520 4.350 0.000 0.000 0.303 388 T C -1.357 173.318 174.700 -0.041 0.000 1.288 388 T CA -0.987 61.084 62.100 -0.047 0.000 1.040 388 T CB 1.230 70.076 68.868 -0.036 0.000 1.644 388 T HN -0.160 nan 8.240 nan 0.000 0.480 389 E N 2.239 122.426 120.200 -0.021 0.000 2.413 389 E HA 0.117 4.467 4.350 0.000 0.000 0.263 389 E C 0.116 176.709 176.600 -0.011 0.000 1.015 389 E CA 0.109 56.502 56.400 -0.011 0.000 0.916 389 E CB 0.127 29.828 29.700 0.002 0.000 0.947 389 E HN 0.485 nan 8.360 nan 0.000 0.440 390 N N 3.813 122.511 118.700 -0.005 0.000 2.868 390 N HA 0.049 4.790 4.740 0.000 0.000 0.252 390 N C 0.574 176.110 175.510 0.043 0.000 1.130 390 N CA -0.182 52.873 53.050 0.008 0.000 1.026 390 N CB 0.061 38.552 38.487 0.007 0.000 1.335 390 N HN 0.531 nan 8.380 nan 0.000 0.516 391 I N -0.177 120.424 120.570 0.050 0.000 3.176 391 I HA 0.183 4.353 4.170 0.000 0.000 0.275 391 I C 1.155 177.325 176.117 0.089 0.000 1.298 391 I CA 0.129 61.464 61.300 0.058 0.000 1.445 391 I CB -0.745 37.282 38.000 0.045 0.000 1.075 391 I HN 0.489 nan 8.210 nan 0.000 0.482 392 G N 1.512 110.402 108.800 0.150 0.000 2.512 392 G HA2 -0.295 3.665 3.960 0.000 0.000 0.240 392 G HA3 -0.295 3.665 3.960 0.000 0.000 0.240 392 G C 0.743 175.840 174.900 0.329 0.000 1.246 392 G CA 0.475 45.718 45.100 0.238 0.000 0.919 392 G HN 0.536 nan 8.290 nan 0.000 0.577 393 A N -0.351 122.533 122.820 0.106 0.000 1.940 393 A HA -0.030 4.290 4.320 0.000 0.000 0.219 393 A C 2.290 179.717 177.584 -0.262 0.000 1.176 393 A CA 2.307 54.187 52.037 -0.261 0.000 0.631 393 A CB -0.461 18.360 19.000 -0.298 0.000 0.814 393 A HN 0.757 nan 8.150 nan 0.000 0.446 394 R N -1.121 119.249 120.500 -0.215 0.000 2.371 394 R HA -0.140 4.200 4.340 0.000 0.000 0.226 394 R C 2.070 178.268 176.300 -0.170 0.000 1.132 394 R CA 1.173 57.065 56.100 -0.347 0.000 1.027 394 R CB -0.225 29.974 30.300 -0.169 0.000 0.848 394 R HN 0.471 nan 8.270 nan 0.000 0.479 395 R N 0.976 121.473 120.500 -0.004 0.000 2.153 395 R HA -0.013 4.327 4.340 0.000 0.000 0.218 395 R C 1.685 178.049 176.300 0.106 0.000 1.072 395 R CA 1.102 57.265 56.100 0.104 0.000 0.990 395 R CB -0.322 30.119 30.300 0.235 0.000 0.889 395 R HN 0.187 nan 8.270 nan 0.000 0.452 396 L N -0.593 120.662 121.223 0.054 0.000 2.083 396 L HA -0.190 4.150 4.340 0.000 0.000 0.209 396 L C 2.211 179.180 176.870 0.165 0.000 1.083 396 L CA 1.815 56.699 54.840 0.073 0.000 0.752 396 L CB -0.580 41.454 42.059 -0.041 0.000 0.899 396 L HN 0.418 nan 8.230 nan 0.000 0.433 397 H N -0.894 118.197 119.070 0.035 0.000 2.353 397 H HA -0.155 4.401 4.556 0.000 0.000 0.300 397 H C 2.389 177.753 175.328 0.059 0.000 1.090 397 H CA 1.584 57.670 56.048 0.064 0.000 1.327 397 H CB -0.077 29.724 29.762 0.065 0.000 1.383 397 H HN 0.461 nan 8.280 nan 0.000 0.508 398 T N -1.142 113.517 114.554 0.175 0.000 2.995 398 T HA -0.046 4.304 4.350 0.000 0.000 0.269 398 T C 2.100 176.837 174.700 0.060 0.000 1.091 398 T CA 0.807 62.968 62.100 0.102 0.000 1.128 398 T CB -0.560 68.353 68.868 0.075 0.000 0.891 398 T HN 0.051 nan 8.240 nan 0.000 0.492 399 V N 1.232 121.180 119.914 0.057 0.000 2.302 399 V HA -0.025 4.095 4.120 0.000 0.000 0.243 399 V C 2.817 178.889 176.094 -0.037 0.000 1.036 399 V CA 1.192 63.500 62.300 0.013 0.000 1.020 399 V CB -0.548 31.292 31.823 0.027 0.000 0.657 399 V HN 0.335 nan 8.190 nan 0.000 0.453 400 M N 0.046 119.622 119.600 -0.041 0.000 2.080 400 M HA -0.183 4.297 4.480 0.000 0.000 0.260 400 M C 2.231 178.427 176.300 -0.173 0.000 1.068 400 M CA 1.785 56.988 55.300 -0.161 0.000 1.109 400 M CB -1.303 31.208 32.600 -0.149 0.000 1.342 400 M HN 0.397 nan 8.290 nan 0.000 0.405 401 E N 0.239 120.423 120.200 -0.027 0.000 2.267 401 E HA -0.221 4.129 4.350 0.000 0.000 0.197 401 E C 1.937 178.531 176.600 -0.010 0.000 0.998 401 E CA 1.258 57.674 56.400 0.027 0.000 0.830 401 E CB -0.079 29.676 29.700 0.091 0.000 0.751 401 E HN 0.218 nan 8.360 nan 0.000 0.491 402 R N -0.677 119.801 120.500 -0.037 0.000 2.189 402 R HA 0.119 4.459 4.340 0.000 0.000 0.203 402 R C 1.841 178.091 176.300 -0.082 0.000 1.012 402 R CA 0.549 56.623 56.100 -0.043 0.000 1.015 402 R CB -0.456 29.822 30.300 -0.037 0.000 0.938 402 R HN 0.320 nan 8.270 nan 0.000 0.472 403 L N -0.244 120.901 121.223 -0.131 0.000 2.049 403 L HA 0.178 4.518 4.340 0.000 0.000 0.203 403 L C 0.918 177.698 176.870 -0.150 0.000 1.074 403 L CA 1.560 56.282 54.840 -0.195 0.000 0.749 403 L CB -0.235 41.679 42.059 -0.241 0.000 0.907 403 L HN 0.097 nan 8.230 nan 0.000 0.439 404 M N 0.180 119.680 119.600 -0.166 0.000 3.131 404 M HA 0.074 4.554 4.480 0.000 0.000 0.213 404 M C 0.651 176.970 176.300 0.032 0.000 1.307 404 M CA 0.305 55.553 55.300 -0.088 0.000 1.263 404 M CB -1.131 31.253 32.600 -0.359 0.000 1.419 404 M HN 0.283 nan 8.290 nan 0.000 0.446 405 D N 0.811 121.228 120.400 0.029 0.000 2.338 405 D HA -0.031 4.609 4.640 0.000 0.000 0.224 405 D C 1.804 178.167 176.300 0.106 0.000 0.967 405 D CA 1.001 55.036 54.000 0.058 0.000 0.896 405 D CB 0.435 41.243 40.800 0.013 0.000 1.028 405 D HN 0.303 nan 8.370 nan 0.000 0.493 406 K N 0.245 120.715 120.400 0.116 0.000 2.057 406 K HA -0.036 4.284 4.320 0.000 0.000 0.206 406 K C 2.307 179.028 176.600 0.202 0.000 1.050 406 K CA 0.824 57.211 56.287 0.167 0.000 0.935 406 K CB -0.086 32.532 32.500 0.197 0.000 0.715 406 K HN 0.211 nan 8.250 nan 0.000 0.439 407 I N -0.232 120.457 120.570 0.198 0.000 2.277 407 I HA -0.223 3.948 4.170 0.000 0.000 0.243 407 I C 2.189 178.408 176.117 0.171 0.000 1.094 407 I CA 1.161 62.566 61.300 0.175 0.000 1.393 407 I CB -0.250 37.859 38.000 0.182 0.000 1.078 407 I HN 0.160 nan 8.210 nan 0.000 0.417 408 S N 0.379 116.195 115.700 0.193 0.000 2.402 408 S HA -0.271 4.199 4.470 0.000 0.000 0.233 408 S C 1.908 176.643 174.600 0.224 0.000 1.030 408 S CA 1.842 60.163 58.200 0.203 0.000 1.003 408 S CB -0.630 62.704 63.200 0.223 0.000 0.813 408 S HN 0.589 nan 8.310 nan 0.000 0.477 409 F N 2.572 122.561 119.950 0.066 0.000 2.094 409 F HA 0.171 4.698 4.527 0.000 0.000 0.291 409 F C 1.873 177.698 175.800 0.041 0.000 1.109 409 F CA 1.491 59.521 58.000 0.050 0.000 1.221 409 F CB -0.598 38.429 39.000 0.046 0.000 1.014 409 F HN 0.244 nan 8.300 nan 0.000 0.473 410 S N 0.139 115.824 115.700 -0.026 0.000 2.738 410 S HA 0.604 5.074 4.470 0.000 0.000 0.227 410 S C 0.849 175.422 174.600 -0.046 0.000 1.311 410 S CA -0.081 58.032 58.200 -0.145 0.000 1.249 410 S CB 0.064 63.224 63.200 -0.066 0.000 1.030 410 S HN 0.379 nan 8.310 nan 0.000 0.512 411 A N 1.643 124.446 122.820 -0.028 0.000 1.956 411 A HA 0.198 4.518 4.320 0.000 0.000 0.212 411 A C 2.209 179.777 177.584 -0.026 0.000 1.188 411 A CA 0.781 52.817 52.037 -0.001 0.000 0.675 411 A CB -0.723 18.297 19.000 0.033 0.000 0.845 411 A HN 0.584 nan 8.150 nan 0.000 0.455 412 S N 0.938 116.608 115.700 -0.050 0.000 2.368 412 S HA -0.111 4.359 4.470 0.000 0.000 0.224 412 S C 0.886 175.452 174.600 -0.057 0.000 1.029 412 S CA 1.369 59.538 58.200 -0.052 0.000 0.988 412 S CB -0.369 62.792 63.200 -0.064 0.000 0.838 412 S HN 0.571 nan 8.310 nan 0.000 0.462 413 D N 0.737 121.090 120.400 -0.079 0.000 2.332 413 D HA 0.139 4.779 4.640 0.000 0.000 0.244 413 D C 0.155 176.426 176.300 -0.048 0.000 1.136 413 D CA 0.478 54.436 54.000 -0.070 0.000 0.884 413 D CB -0.132 40.610 40.800 -0.097 0.000 0.906 413 D HN 0.364 nan 8.370 nan 0.000 0.520 414 M N 0.279 119.856 119.600 -0.039 0.000 4.145 414 M HA 0.100 4.580 4.480 0.000 0.000 0.493 414 M C -0.268 176.018 176.300 -0.025 0.000 1.957 414 M CA -0.682 54.601 55.300 -0.028 0.000 0.584 414 M CB 0.597 33.183 32.600 -0.022 0.000 1.446 414 M HN -0.241 nan 8.290 nan 0.000 0.557 415 N N 1.000 119.685 118.700 -0.025 0.000 2.454 415 N HA 0.263 5.003 4.740 0.000 0.000 0.254 415 N C 0.915 176.412 175.510 -0.021 0.000 1.228 415 N CA 2.055 55.091 53.050 -0.022 0.000 0.900 415 N CB 0.668 39.141 38.487 -0.022 0.000 1.089 415 N HN 0.594 nan 8.380 nan 0.000 0.449 416 G N 1.668 110.455 108.800 -0.021 0.000 2.351 416 G HA2 -0.224 3.736 3.960 0.000 0.000 0.297 416 G HA3 -0.224 3.736 3.960 0.000 0.000 0.297 416 G C -0.788 174.098 174.900 -0.023 0.000 1.054 416 G CA 0.078 45.166 45.100 -0.021 0.000 1.123 416 G HN 0.702 nan 8.290 nan 0.000 0.512 417 Q N -0.571 119.214 119.800 -0.026 0.000 2.315 417 Q HA 0.508 4.848 4.340 0.000 0.000 0.273 417 Q C -0.745 175.234 176.000 -0.035 0.000 1.053 417 Q CA -0.710 55.075 55.803 -0.030 0.000 0.817 417 Q CB 2.134 30.854 28.738 -0.031 0.000 1.326 417 Q HN 0.202 nan 8.270 nan 0.000 0.423 418 T N 1.951 116.482 114.554 -0.038 0.000 2.832 418 T HA 0.305 4.655 4.350 0.000 0.000 0.313 418 T C -0.142 174.528 174.700 -0.051 0.000 1.035 418 T CA -0.331 61.743 62.100 -0.044 0.000 0.950 418 T CB 0.280 69.126 68.868 -0.037 0.000 0.984 418 T HN 0.224 nan 8.240 nan 0.000 0.486 419 V N 4.741 124.620 119.914 -0.060 0.000 2.432 419 V HA 0.279 4.399 4.120 0.000 0.000 0.275 419 V C 0.483 176.543 176.094 -0.058 0.000 1.043 419 V CA -1.022 61.232 62.300 -0.077 0.000 0.925 419 V CB 0.760 32.532 31.823 -0.086 0.000 0.985 419 V HN 0.725 nan 8.190 nan 0.000 0.466 420 N N 5.037 123.702 118.700 -0.057 0.000 2.437 420 N HA 0.389 5.129 4.740 0.000 0.000 0.243 420 N C -0.493 175.052 175.510 0.058 0.000 1.041 420 N CA -0.142 52.909 53.050 0.001 0.000 0.940 420 N CB 1.496 39.983 38.487 -0.000 0.000 1.133 420 N HN 0.586 nan 8.380 nan 0.000 0.506 421 I N 3.232 123.921 120.570 0.198 0.000 2.269 421 I HA 0.044 4.214 4.170 0.000 0.000 0.293 421 I C 0.262 176.562 176.117 0.305 0.000 1.106 421 I CA -0.444 61.108 61.300 0.420 0.000 1.248 421 I CB 0.087 38.459 38.000 0.619 0.000 1.444 421 I HN 0.433 nan 8.210 nan 0.000 0.497 422 D N 5.006 125.554 120.400 0.246 0.000 2.650 422 D HA 0.398 5.038 4.640 0.000 0.000 0.255 422 D C 1.012 177.391 176.300 0.131 0.000 1.135 422 D CA -0.690 53.402 54.000 0.155 0.000 1.099 422 D CB 0.870 41.735 40.800 0.108 0.000 1.273 422 D HN 0.263 nan 8.370 nan 0.000 0.628 423 A N -0.026 122.844 122.820 0.083 0.000 1.917 423 A HA -0.058 4.262 4.320 0.000 0.000 0.219 423 A C 2.139 179.764 177.584 0.068 0.000 1.182 423 A CA 3.135 55.206 52.037 0.057 0.000 0.633 423 A CB -1.408 17.616 19.000 0.041 0.000 0.819 423 A HN 0.714 nan 8.150 nan 0.000 0.448 424 A N -2.057 120.816 122.820 0.089 0.000 1.930 424 A HA -0.089 4.231 4.320 0.000 0.000 0.217 424 A C 2.146 179.828 177.584 0.163 0.000 1.175 424 A CA 1.488 53.584 52.037 0.098 0.000 0.627 424 A CB -0.651 18.399 19.000 0.083 0.000 0.815 424 A HN 0.754 nan 8.150 nan 0.000 0.443 425 Y N 0.024 120.339 120.300 0.025 0.000 2.176 425 Y HA -0.122 4.428 4.550 0.000 0.000 0.291 425 Y C 2.364 178.276 175.900 0.020 0.000 1.122 425 Y CA 1.270 59.386 58.100 0.028 0.000 1.128 425 Y CB 0.074 38.560 38.460 0.043 0.000 1.005 425 Y HN 0.103 nan 8.280 nan 0.000 0.509 426 V N 0.924 120.809 119.914 -0.049 0.000 2.287 426 V HA -0.386 3.734 4.120 0.000 0.000 0.248 426 V C 2.674 178.702 176.094 -0.109 0.000 1.053 426 V CA 1.769 63.968 62.300 -0.168 0.000 1.027 426 V CB -1.629 30.138 31.823 -0.092 0.000 0.646 426 V HN 0.587 nan 8.190 nan 0.000 0.447 427 A N -0.343 122.458 122.820 -0.032 0.000 1.859 427 A HA -0.294 4.026 4.320 0.000 0.000 0.217 427 A C 1.860 179.432 177.584 -0.021 0.000 1.198 427 A CA 2.148 54.175 52.037 -0.016 0.000 0.629 427 A CB -0.579 18.428 19.000 0.011 0.000 0.830 427 A HN 0.529 nan 8.150 nan 0.000 0.446 428 D N -0.828 119.574 120.400 0.003 0.000 3.134 428 D HA 0.522 5.162 4.640 0.000 0.000 0.248 428 D C 0.716 177.007 176.300 -0.015 0.000 1.273 428 D CA 0.634 54.642 54.000 0.014 0.000 0.904 428 D CB 0.249 41.083 40.800 0.056 0.000 1.089 428 D HN 0.315 nan 8.370 nan 0.000 0.478 429 A N 0.075 122.835 122.820 -0.100 0.000 2.009 429 A HA 0.133 4.453 4.320 0.000 0.000 0.197 429 A C 1.730 179.243 177.584 -0.118 0.000 1.471 429 A CA 0.036 51.961 52.037 -0.187 0.000 0.973 429 A CB 0.110 18.855 19.000 -0.424 0.000 1.020 429 A HN 0.345 nan 8.150 nan 0.000 0.476 430 L N -4.334 116.834 121.223 -0.092 0.000 2.519 430 L HA 0.739 5.079 4.340 0.000 0.000 0.194 430 L C 1.405 178.252 176.870 -0.038 0.000 1.072 430 L CA 0.447 55.250 54.840 -0.063 0.000 0.845 430 L CB -0.425 41.596 42.059 -0.064 0.000 1.138 430 L HN 0.568 nan 8.230 nan 0.000 0.487 431 G N 0.962 109.742 108.800 -0.034 0.000 2.214 431 G HA2 -0.022 3.938 3.960 0.000 0.000 0.200 431 G HA3 -0.022 3.938 3.960 0.000 0.000 0.200 431 G C -1.149 173.738 174.900 -0.020 0.000 1.126 431 G CA 0.004 45.091 45.100 -0.022 0.000 1.284 431 G HN 0.717 nan 8.290 nan 0.000 0.493 432 E N -1.547 118.641 120.200 -0.019 0.000 2.392 432 E HA 0.623 4.973 4.350 0.000 0.000 0.279 432 E C -1.582 175.005 176.600 -0.022 0.000 0.964 432 E CA -1.051 55.337 56.400 -0.020 0.000 0.777 432 E CB 2.461 32.151 29.700 -0.017 0.000 1.249 432 E HN 0.908 nan 8.360 nan 0.000 0.449 433 V N 1.896 121.795 119.914 -0.025 0.000 2.465 433 V HA 0.218 4.338 4.120 0.000 0.000 0.263 433 V C -0.372 175.701 176.094 -0.035 0.000 0.981 433 V CA -0.695 61.588 62.300 -0.028 0.000 0.838 433 V CB 0.949 32.755 31.823 -0.029 0.000 1.068 433 V HN 0.603 nan 8.190 nan 0.000 0.458 434 V N 2.094 121.989 119.914 -0.032 0.000 3.036 434 V HA 0.322 4.442 4.120 0.000 0.000 0.308 434 V C 0.883 176.953 176.094 -0.039 0.000 1.070 434 V CA -0.698 61.580 62.300 -0.037 0.000 1.056 434 V CB 1.450 33.254 31.823 -0.033 0.000 1.084 434 V HN 0.816 nan 8.190 nan 0.000 0.471 435 E N 1.531 121.704 120.200 -0.045 0.000 2.485 435 E HA -0.084 4.266 4.350 0.000 0.000 0.266 435 E C 0.722 177.296 176.600 -0.043 0.000 1.137 435 E CA 0.356 56.728 56.400 -0.047 0.000 1.010 435 E CB 0.397 30.064 29.700 -0.053 0.000 0.986 435 E HN 0.687 nan 8.360 nan 0.000 0.460 436 N N 0.676 119.351 118.700 -0.042 0.000 2.027 436 N HA -0.238 4.502 4.740 0.000 0.000 0.185 436 N C 1.170 176.650 175.510 -0.050 0.000 1.101 436 N CA 1.521 54.548 53.050 -0.037 0.000 0.903 436 N CB 0.143 38.613 38.487 -0.029 0.000 1.041 436 N HN 0.493 nan 8.380 nan 0.000 0.430 437 E N -0.955 119.199 120.200 -0.076 0.000 2.581 437 E HA 0.036 4.386 4.350 0.000 0.000 0.195 437 E C 0.279 176.774 176.600 -0.175 0.000 0.936 437 E CA 0.318 56.659 56.400 -0.098 0.000 1.387 437 E CB -0.642 29.014 29.700 -0.074 0.000 1.424 437 E HN 0.460 nan 8.360 nan 0.000 0.742 438 D N 0.980 121.251 120.400 -0.215 0.000 2.632 438 D HA -0.350 4.290 4.640 0.000 0.000 0.588 438 D C 1.603 177.616 176.300 -0.478 0.000 0.941 438 D CA 3.678 57.463 54.000 -0.359 0.000 1.653 438 D CB -0.836 39.839 40.800 -0.209 0.000 0.356 438 D HN 0.339 nan 8.370 nan 0.000 0.482 439 L N -1.684 119.372 121.223 -0.278 0.000 1.967 439 L HA -0.233 4.107 4.340 0.000 0.000 0.240 439 L C 2.263 179.000 176.870 -0.221 0.000 1.091 439 L CA 2.116 56.825 54.840 -0.218 0.000 0.836 439 L CB -1.550 40.432 42.059 -0.128 0.000 0.912 439 L HN 0.056 nan 8.230 nan 0.000 0.433 440 S N -0.659 114.956 115.700 -0.142 0.000 2.476 440 S HA -0.216 4.254 4.470 0.000 0.000 0.260 440 S C 1.904 176.448 174.600 -0.093 0.000 1.009 440 S CA 1.473 59.616 58.200 -0.095 0.000 0.980 440 S CB -0.528 62.632 63.200 -0.067 0.000 0.751 440 S HN 0.353 nan 8.310 nan 0.000 0.511 441 R N 0.490 120.872 120.500 -0.196 0.000 2.048 441 R HA 0.160 4.500 4.340 0.000 0.000 0.221 441 R C 0.101 176.451 176.300 0.083 0.000 1.174 441 R CA 0.911 56.948 56.100 -0.105 0.000 0.971 441 R CB -0.271 29.875 30.300 -0.257 0.000 0.863 441 R HN 0.511 nan 8.270 nan 0.000 0.439 442 F N 0.582 120.527 119.950 -0.008 0.000 2.660 442 F HA 0.572 5.099 4.527 0.000 0.000 0.352 442 F C -0.645 175.150 175.800 -0.007 0.000 1.257 442 F CA -1.410 56.586 58.000 -0.007 0.000 1.200 442 F CB 0.769 39.764 39.000 -0.007 0.000 1.473 442 F HN -0.292 nan 8.300 nan 0.000 0.561 443 I N 4.199 124.803 120.570 0.056 0.000 2.785 443 I HA 0.361 4.531 4.170 0.000 0.000 0.293 443 I C -1.051 175.076 176.117 0.017 0.000 1.446 443 I CA -0.799 60.513 61.300 0.020 0.000 1.028 443 I CB 2.371 40.348 38.000 -0.039 0.000 1.349 443 I HN 0.299 nan 8.210 nan 0.000 0.438 444 L N 0.000 121.233 121.223 0.017 0.000 2.949 444 L HA 0.000 4.340 4.340 0.000 0.000 0.249 444 L CA 0.000 54.847 54.840 0.012 0.000 0.813 444 L CB 0.000 42.069 42.059 0.017 0.000 0.961 444 L HN 0.000 nan 8.230 nan 0.000 0.502