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 2o69_1_A DATA FIRST_RESID 1 DATA SEQUENCE DITVYNGQHK EAATAVAKAF EQETGIKVTL NSGKSEQLAG QLKEEGDKTP DATA SEQUENCE ADVFYTEQTA TFADLSEAGL LAPISEQTIQ QTAQKGVPLA PKKDWIALSG DATA SEQUENCE RSRVVVYDHT KLSEKDMEKS VLDYATPKWK GKIGYVSTSG AFLEQVVALS DATA SEQUENCE KMKGDKVALN WLKGLKENGK LYAKNSVALQ AVENGEVPAA LILNYYWYNL 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 0.000 176.303 176.300 0.004 0.000 2.045 1 D CA 0.000 54.005 54.000 0.008 0.000 0.868 1 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 2 I N -2.649 117.911 120.570 -0.017 0.000 2.892 2 I HA 0.728 4.875 4.170 -0.038 0.000 0.306 2 I C -0.467 175.604 176.117 -0.076 0.000 1.078 2 I CA -0.627 60.641 61.300 -0.053 0.000 1.032 2 I CB 2.455 40.395 38.000 -0.099 0.000 1.229 2 I HN 0.042 nan 8.210 nan 0.000 0.435 3 T N 3.413 117.937 114.554 -0.050 0.000 2.749 3 T HA 0.499 4.826 4.350 -0.038 0.000 0.287 3 T C -0.344 174.357 174.700 0.002 0.000 0.970 3 T CA -0.376 61.722 62.100 -0.004 0.000 0.980 3 T CB 1.342 70.241 68.868 0.052 0.000 0.924 3 T HN 0.389 nan 8.240 nan 0.000 0.456 4 V N 4.978 124.908 119.914 0.026 0.000 2.334 4 V HA 0.281 4.379 4.120 -0.038 0.000 0.281 4 V C -0.754 175.535 176.094 0.325 0.000 1.016 4 V CA -1.038 61.318 62.300 0.094 0.000 0.832 4 V CB 0.472 32.236 31.823 -0.098 0.000 0.999 4 V HN 0.723 nan 8.190 nan 0.000 0.439 5 Y N 3.649 124.046 120.300 0.161 0.000 2.496 5 Y HA 0.238 4.765 4.550 -0.038 0.000 0.334 5 Y C 0.689 176.814 175.900 0.375 0.000 1.080 5 Y CA -0.568 57.661 58.100 0.215 0.000 1.355 5 Y CB 0.253 38.804 38.460 0.153 0.000 1.193 5 Y HN 0.709 nan 8.280 nan 0.000 0.523 6 N N 1.562 120.489 118.700 0.378 0.000 2.518 6 N HA 0.338 5.056 4.740 -0.038 0.000 0.254 6 N C 0.629 176.281 175.510 0.238 0.000 0.979 6 N CA -0.170 53.079 53.050 0.332 0.000 0.930 6 N CB 1.070 39.707 38.487 0.250 0.000 1.152 6 N HN 0.705 nan 8.380 nan 0.000 0.505 7 G N 1.526 110.453 108.800 0.211 0.000 2.939 7 G HA2 -0.064 3.873 3.960 -0.038 0.000 0.210 7 G HA3 -0.064 3.873 3.960 -0.038 0.000 0.210 7 G C 0.531 175.432 174.900 0.001 0.000 1.160 7 G CA 0.124 45.284 45.100 0.099 0.000 0.770 7 G HN 0.551 nan 8.290 nan 0.000 0.543 8 Q N 0.282 120.074 119.800 -0.014 0.000 2.317 8 Q HA 0.266 4.583 4.340 -0.038 0.000 0.229 8 Q C -0.006 176.026 176.000 0.053 0.000 0.984 8 Q CA -0.770 55.005 55.803 -0.047 0.000 0.911 8 Q CB 0.316 28.942 28.738 -0.187 0.000 1.217 8 Q HN 0.443 nan 8.270 nan 0.000 0.501 9 H N 1.019 120.062 119.070 -0.046 0.000 3.115 9 H HA 0.050 4.584 4.556 -0.037 0.000 0.324 9 H C 1.023 176.368 175.328 0.029 0.000 1.007 9 H CA 1.502 57.534 56.048 -0.027 0.000 1.385 9 H CB 0.781 30.485 29.762 -0.096 0.000 1.351 9 H HN 0.764 nan 8.280 nan 0.000 0.592 10 K N 3.586 123.757 120.400 -0.381 0.000 2.147 10 K HA -0.140 4.157 4.320 -0.038 0.000 0.205 10 K C 2.346 178.943 176.600 -0.005 0.000 1.049 10 K CA 1.764 57.963 56.287 -0.148 0.000 0.936 10 K CB -1.371 31.024 32.500 -0.174 0.000 0.722 10 K HN 0.870 nan 8.250 nan 0.000 0.446 11 E N 0.644 120.898 120.200 0.091 0.000 2.077 11 E HA 0.109 4.436 4.350 -0.038 0.000 0.193 11 E C 2.516 179.235 176.600 0.199 0.000 0.989 11 E CA 1.739 58.267 56.400 0.212 0.000 0.800 11 E CB -1.028 28.843 29.700 0.284 0.000 0.746 11 E HN 0.848 nan 8.360 nan 0.000 0.452 12 A N 1.114 124.076 122.820 0.237 0.000 1.851 12 A HA 0.163 4.460 4.320 -0.038 0.000 0.216 12 A C 2.895 180.627 177.584 0.248 0.000 1.195 12 A CA 3.017 55.172 52.037 0.197 0.000 0.622 12 A CB -1.068 18.034 19.000 0.169 0.000 0.831 12 A HN 1.126 nan 8.150 nan 0.000 0.444 13 A N -1.212 121.786 122.820 0.296 0.000 1.892 13 A HA -0.148 4.149 4.320 -0.038 0.000 0.218 13 A C 2.326 179.978 177.584 0.112 0.000 1.188 13 A CA 2.564 54.740 52.037 0.232 0.000 0.631 13 A CB -1.468 17.675 19.000 0.238 0.000 0.822 13 A HN 0.469 nan 8.150 nan 0.000 0.447 14 T N 0.077 114.694 114.554 0.105 0.000 2.746 14 T HA 0.005 4.332 4.350 -0.038 0.000 0.267 14 T C 2.182 176.942 174.700 0.100 0.000 1.039 14 T CA 1.608 63.755 62.100 0.079 0.000 1.142 14 T CB -0.401 68.505 68.868 0.063 0.000 0.866 14 T HN 0.612 nan 8.240 nan 0.000 0.444 15 A N 1.453 124.345 122.820 0.120 0.000 1.897 15 A HA -0.007 4.290 4.320 -0.038 0.000 0.215 15 A C 2.651 180.336 177.584 0.169 0.000 1.181 15 A CA 1.586 53.700 52.037 0.129 0.000 0.620 15 A CB -0.917 18.157 19.000 0.123 0.000 0.821 15 A HN 0.463 nan 8.150 nan 0.000 0.443 16 V N -2.178 117.847 119.914 0.186 0.000 2.427 16 V HA -0.043 4.054 4.120 -0.038 0.000 0.248 16 V C 2.553 178.864 176.094 0.362 0.000 1.051 16 V CA 1.702 64.163 62.300 0.269 0.000 1.048 16 V CB -1.581 30.337 31.823 0.158 0.000 0.666 16 V HN 0.475 nan 8.190 nan 0.000 0.456 17 A N 1.030 123.995 122.820 0.241 0.000 1.902 17 A HA -0.112 4.185 4.320 -0.038 0.000 0.217 17 A C 2.480 180.176 177.584 0.187 0.000 1.181 17 A CA 3.213 55.368 52.037 0.196 0.000 0.623 17 A CB -0.959 18.069 19.000 0.048 0.000 0.818 17 A HN 0.728 nan 8.150 nan 0.000 0.443 18 K N -0.602 119.883 120.400 0.141 0.000 2.031 18 K HA 0.270 4.568 4.320 -0.038 0.000 0.205 18 K C 2.410 179.071 176.600 0.102 0.000 1.049 18 K CA 1.762 58.108 56.287 0.097 0.000 0.939 18 K CB -1.443 31.103 32.500 0.077 0.000 0.717 18 K HN 0.926 nan 8.250 nan 0.000 0.438 19 A N 0.036 122.960 122.820 0.172 0.000 1.978 19 A HA 0.031 4.329 4.320 -0.038 0.000 0.220 19 A C 2.171 179.761 177.584 0.009 0.000 1.170 19 A CA 1.662 53.817 52.037 0.197 0.000 0.636 19 A CB -0.581 18.657 19.000 0.397 0.000 0.810 19 A HN 0.598 nan 8.150 nan 0.000 0.448 20 F N 0.935 120.738 119.950 -0.246 0.000 2.051 20 F HA -0.161 4.343 4.527 -0.038 0.000 0.296 20 F C 2.193 177.785 175.800 -0.346 0.000 1.122 20 F CA 2.168 59.780 58.000 -0.647 0.000 1.201 20 F CB -0.735 38.164 39.000 -0.169 0.000 0.978 20 F HN 0.385 nan 8.300 nan 0.000 0.472 21 E N -0.404 119.705 120.200 -0.153 0.000 2.086 21 E HA -0.358 3.969 4.350 -0.038 0.000 0.200 21 E C 2.388 178.853 176.600 -0.226 0.000 1.012 21 E CA 1.941 58.216 56.400 -0.209 0.000 0.812 21 E CB -0.568 29.092 29.700 -0.066 0.000 0.743 21 E HN 0.659 nan 8.360 nan 0.000 0.453 22 Q N 1.096 120.808 119.800 -0.148 0.000 2.084 22 Q HA -0.239 4.078 4.340 -0.038 0.000 0.202 22 Q C 1.907 177.821 176.000 -0.143 0.000 0.978 22 Q CA 1.965 57.705 55.803 -0.105 0.000 0.844 22 Q CB -0.659 28.059 28.738 -0.032 0.000 0.898 22 Q HN 0.267 nan 8.270 nan 0.000 0.426 23 E N 0.091 120.162 120.200 -0.215 0.000 2.216 23 E HA -0.084 4.243 4.350 -0.038 0.000 0.192 23 E C 1.912 178.355 176.600 -0.262 0.000 0.988 23 E CA 2.079 58.360 56.400 -0.198 0.000 0.834 23 E CB 0.125 29.710 29.700 -0.191 0.000 0.772 23 E HN 0.758 nan 8.360 nan 0.000 0.479 24 T N -5.568 108.730 114.554 -0.428 0.000 2.964 24 T HA 0.345 4.672 4.350 -0.038 0.000 0.250 24 T C 1.595 176.100 174.700 -0.325 0.000 0.982 24 T CA 0.370 62.209 62.100 -0.435 0.000 0.959 24 T CB 0.459 68.831 68.868 -0.827 0.000 1.141 24 T HN 0.263 nan 8.240 nan 0.000 0.494 25 G N 1.780 110.391 108.800 -0.315 0.000 2.176 25 G HA2 -0.192 3.745 3.960 -0.038 0.000 0.253 25 G HA3 -0.192 3.745 3.960 -0.038 0.000 0.253 25 G C -0.047 174.732 174.900 -0.201 0.000 0.979 25 G CA 0.102 45.077 45.100 -0.208 0.000 0.641 25 G HN 0.672 nan 8.290 nan 0.000 0.530 26 I N 1.553 121.941 120.570 -0.304 0.000 2.325 26 I HA 0.571 4.719 4.170 -0.038 0.000 0.291 26 I C 0.947 177.017 176.117 -0.078 0.000 1.019 26 I CA -0.007 61.192 61.300 -0.170 0.000 1.302 26 I CB 1.146 39.060 38.000 -0.143 0.000 1.401 26 I HN 0.261 nan 8.210 nan 0.000 0.485 27 K N 5.864 126.246 120.400 -0.031 0.000 2.350 27 K HA 0.527 4.824 4.320 -0.038 0.000 0.279 27 K C -0.580 176.022 176.600 0.004 0.000 1.027 27 K CA -0.314 55.966 56.287 -0.011 0.000 0.969 27 K CB 0.699 33.188 32.500 -0.020 0.000 0.954 27 K HN 0.446 nan 8.250 nan 0.000 0.474 28 V N 3.208 123.114 119.914 -0.013 0.000 2.384 28 V HA 0.375 4.473 4.120 -0.038 0.000 0.287 28 V C 0.066 176.114 176.094 -0.076 0.000 1.020 28 V CA -0.706 61.533 62.300 -0.102 0.000 0.850 28 V CB 1.657 33.365 31.823 -0.192 0.000 0.987 28 V HN 0.924 nan 8.190 nan 0.000 0.436 29 T N 6.707 121.220 114.554 -0.068 0.000 2.749 29 T HA 0.569 4.897 4.350 -0.038 0.000 0.287 29 T C -0.131 174.554 174.700 -0.024 0.000 0.970 29 T CA -0.329 61.751 62.100 -0.033 0.000 0.980 29 T CB 0.676 69.539 68.868 -0.009 0.000 0.924 29 T HN 0.350 nan 8.240 nan 0.000 0.456 30 L N 3.977 125.193 121.223 -0.013 0.000 2.331 30 L HA 0.389 4.707 4.340 -0.038 0.000 0.278 30 L C 0.971 177.854 176.870 0.021 0.000 1.106 30 L CA -0.497 54.353 54.840 0.017 0.000 0.824 30 L CB 0.423 42.493 42.059 0.018 0.000 1.142 30 L HN 0.646 nan 8.230 nan 0.000 0.443 31 N N 2.077 120.799 118.700 0.037 0.000 2.558 31 N HA 0.218 4.936 4.740 -0.038 0.000 0.242 31 N C -0.930 174.536 175.510 -0.073 0.000 0.979 31 N CA -0.309 52.699 53.050 -0.071 0.000 0.931 31 N CB 0.931 39.283 38.487 -0.225 0.000 1.122 31 N HN 0.591 nan 8.380 nan 0.000 0.508 32 S N 1.222 116.897 115.700 -0.043 0.000 2.646 32 S HA 0.837 5.284 4.470 -0.038 0.000 0.276 32 S C 0.354 174.929 174.600 -0.043 0.000 1.222 32 S CA -0.501 57.693 58.200 -0.010 0.000 1.014 32 S CB 1.740 64.942 63.200 0.003 0.000 0.991 32 S HN 0.779 nan 8.310 nan 0.000 0.533 33 G N 0.762 109.558 108.800 -0.006 0.000 2.328 33 G HA2 0.381 4.318 3.960 -0.038 0.000 0.295 33 G HA3 0.381 4.318 3.960 -0.038 0.000 0.295 33 G C -1.961 172.956 174.900 0.030 0.000 1.413 33 G CA -1.079 44.014 45.100 -0.012 0.000 0.817 33 G HN 0.508 nan 8.290 nan 0.000 0.546 34 K N 0.666 121.080 120.400 0.023 0.000 2.448 34 K HA 0.330 4.627 4.320 -0.038 0.000 0.278 34 K C 1.476 178.123 176.600 0.078 0.000 1.009 34 K CA 0.279 56.591 56.287 0.041 0.000 0.995 34 K CB 0.994 33.511 32.500 0.027 0.000 0.917 34 K HN 0.347 nan 8.250 nan 0.000 0.481 35 S N 2.347 118.108 115.700 0.102 0.000 2.374 35 S HA -0.206 4.241 4.470 -0.038 0.000 0.227 35 S C 1.321 176.021 174.600 0.168 0.000 1.037 35 S CA 1.416 59.740 58.200 0.206 0.000 1.024 35 S CB -0.153 63.104 63.200 0.095 0.000 0.861 35 S HN 0.612 nan 8.310 nan 0.000 0.456 36 E N 0.844 121.088 120.200 0.073 0.000 2.106 36 E HA -0.153 4.174 4.350 -0.038 0.000 0.192 36 E C 2.417 179.028 176.600 0.019 0.000 0.984 36 E CA 0.902 57.326 56.400 0.040 0.000 0.806 36 E CB -0.120 29.595 29.700 0.025 0.000 0.750 36 E HN 0.591 nan 8.360 nan 0.000 0.458 37 Q N 0.401 120.211 119.800 0.016 0.000 2.046 37 Q HA -0.128 4.190 4.340 -0.038 0.000 0.200 37 Q C 2.453 178.436 176.000 -0.029 0.000 0.975 37 Q CA 0.977 56.776 55.803 -0.006 0.000 0.836 37 Q CB -0.150 28.581 28.738 -0.010 0.000 0.896 37 Q HN 0.316 nan 8.270 nan 0.000 0.428 38 L N 0.442 121.646 121.223 -0.032 0.000 2.042 38 L HA -0.204 4.113 4.340 -0.038 0.000 0.210 38 L C 2.573 179.314 176.870 -0.215 0.000 1.076 38 L CA 1.096 55.880 54.840 -0.092 0.000 0.749 38 L CB -0.706 41.334 42.059 -0.032 0.000 0.893 38 L HN 0.200 nan 8.230 nan 0.000 0.432 39 A N 0.398 123.082 122.820 -0.225 0.000 1.902 39 A HA -0.102 4.195 4.320 -0.038 0.000 0.217 39 A C 2.436 179.964 177.584 -0.093 0.000 1.181 39 A CA 1.679 53.588 52.037 -0.214 0.000 0.623 39 A CB -1.246 17.729 19.000 -0.042 0.000 0.818 39 A HN 0.437 nan 8.150 nan 0.000 0.443 40 G N -0.967 107.805 108.800 -0.047 0.000 2.421 40 G HA2 -0.280 3.657 3.960 -0.038 0.000 0.216 40 G HA3 -0.280 3.657 3.960 -0.038 0.000 0.216 40 G C 1.652 176.543 174.900 -0.016 0.000 1.171 40 G CA 1.088 46.176 45.100 -0.020 0.000 0.775 40 G HN 0.608 nan 8.290 nan 0.000 0.543 41 Q N -0.280 119.512 119.800 -0.013 0.000 2.079 41 Q HA -0.007 4.311 4.340 -0.038 0.000 0.200 41 Q C 2.649 178.672 176.000 0.039 0.000 0.974 41 Q CA 0.907 56.725 55.803 0.024 0.000 0.840 41 Q CB -0.200 28.561 28.738 0.039 0.000 0.898 41 Q HN 0.510 nan 8.270 nan 0.000 0.430 42 L N 0.675 121.901 121.223 0.004 0.000 2.042 42 L HA -0.234 4.083 4.340 -0.038 0.000 0.210 42 L C 2.958 179.804 176.870 -0.040 0.000 1.076 42 L CA 1.965 56.770 54.840 -0.059 0.000 0.749 42 L CB -0.784 41.169 42.059 -0.177 0.000 0.893 42 L HN 0.214 nan 8.230 nan 0.000 0.432 43 K N 0.269 120.653 120.400 -0.027 0.000 2.057 43 K HA -0.210 4.088 4.320 -0.038 0.000 0.206 43 K C 1.934 178.534 176.600 -0.001 0.000 1.050 43 K CA 1.676 57.958 56.287 -0.008 0.000 0.935 43 K CB -0.847 31.654 32.500 0.000 0.000 0.715 43 K HN 0.532 nan 8.250 nan 0.000 0.439 44 E N 0.358 120.560 120.200 0.002 0.000 2.031 44 E HA -0.222 4.105 4.350 -0.038 0.000 0.193 44 E C 2.100 178.705 176.600 0.008 0.000 0.994 44 E CA 1.461 57.865 56.400 0.007 0.000 0.800 44 E CB -0.051 29.655 29.700 0.010 0.000 0.752 44 E HN 0.732 nan 8.360 nan 0.000 0.447 45 E N -0.082 120.125 120.200 0.011 0.000 2.118 45 E HA -0.118 4.209 4.350 -0.038 0.000 0.195 45 E C 1.414 178.012 176.600 -0.003 0.000 0.992 45 E CA 0.486 56.892 56.400 0.010 0.000 0.804 45 E CB -0.326 29.385 29.700 0.019 0.000 0.741 45 E HN 0.461 nan 8.360 nan 0.000 0.458 46 G N 2.137 110.931 108.800 -0.010 0.000 2.685 46 G HA2 -0.459 3.478 3.960 -0.038 0.000 0.329 46 G HA3 -0.459 3.478 3.960 -0.038 0.000 0.329 46 G C 0.586 175.476 174.900 -0.016 0.000 1.271 46 G CA 1.039 46.133 45.100 -0.010 0.000 1.003 46 G HN 0.491 nan 8.290 nan 0.000 0.549 47 D N 0.834 121.229 120.400 -0.009 0.000 2.363 47 D HA 0.380 4.997 4.640 -0.038 0.000 0.226 47 D C 1.715 178.008 176.300 -0.011 0.000 1.020 47 D CA 2.078 56.072 54.000 -0.010 0.000 0.892 47 D CB -0.401 40.397 40.800 -0.004 0.000 0.900 47 D HN 1.015 nan 8.370 nan 0.000 0.531 48 K N 0.087 120.482 120.400 -0.009 0.000 2.399 48 K HA 0.179 4.476 4.320 -0.038 0.000 0.204 48 K C 0.903 177.498 176.600 -0.009 0.000 1.023 48 K CA 0.107 56.391 56.287 -0.006 0.000 1.127 48 K CB -0.580 31.921 32.500 0.002 0.000 0.856 48 K HN 0.210 nan 8.250 nan 0.000 0.514 49 T N 2.249 116.787 114.554 -0.028 0.000 2.930 49 T HA 0.181 4.508 4.350 -0.038 0.000 0.306 49 T C -1.433 173.235 174.700 -0.052 0.000 1.045 49 T CA -0.922 61.148 62.100 -0.049 0.000 1.134 49 T CB 1.028 69.820 68.868 -0.128 0.000 0.961 49 T HN 0.257 nan 8.240 nan 0.000 0.545 50 P HA 0.235 nan 4.420 nan 0.000 0.245 50 P C 0.000 177.250 177.300 -0.083 0.000 1.206 50 P CA -0.058 63.035 63.100 -0.011 0.000 0.781 50 P CB -0.086 31.654 31.700 0.067 0.000 0.994 51 A N 0.892 123.534 122.820 -0.297 0.000 2.477 51 A HA 0.128 4.426 4.320 -0.038 0.000 0.246 51 A C 0.943 178.399 177.584 -0.213 0.000 1.078 51 A CA 0.063 51.827 52.037 -0.455 0.000 0.770 51 A CB 0.153 18.445 19.000 -1.179 0.000 1.011 51 A HN -0.021 nan 8.150 nan 0.000 0.494 52 D N 0.828 121.160 120.400 -0.114 0.000 2.431 52 D HA 0.148 4.765 4.640 -0.038 0.000 0.235 52 D C -0.045 176.258 176.300 0.005 0.000 0.980 52 D CA 1.083 55.055 54.000 -0.046 0.000 0.912 52 D CB 0.419 41.203 40.800 -0.028 0.000 1.056 52 D HN 0.270 nan 8.370 nan 0.000 0.494 53 V N 1.335 121.273 119.914 0.039 0.000 2.709 53 V HA 0.281 4.378 4.120 -0.038 0.000 0.308 53 V C -1.313 174.958 176.094 0.295 0.000 1.062 53 V CA -0.943 61.457 62.300 0.168 0.000 0.901 53 V CB 2.871 34.822 31.823 0.213 0.000 1.003 53 V HN -0.064 nan 8.190 nan 0.000 0.425 54 F N 5.411 125.479 119.950 0.196 0.000 2.388 54 F HA 0.585 5.090 4.527 -0.038 0.000 0.358 54 F C -1.038 175.025 175.800 0.438 0.000 1.122 54 F CA -1.538 56.642 58.000 0.299 0.000 1.056 54 F CB 0.932 40.108 39.000 0.294 0.000 1.155 54 F HN 0.521 nan 8.300 nan 0.000 0.461 55 Y N 5.320 125.688 120.300 0.113 0.000 2.356 55 Y HA 0.496 5.023 4.550 -0.038 0.000 0.334 55 Y C -0.485 175.265 175.900 -0.250 0.000 0.958 55 Y CA -0.425 57.673 58.100 -0.002 0.000 1.196 55 Y CB 1.006 39.562 38.460 0.160 0.000 1.137 55 Y HN 0.652 nan 8.280 nan 0.000 0.485 56 T N 4.596 118.785 114.554 -0.607 0.000 2.907 56 T HA 0.193 4.521 4.350 -0.038 0.000 0.292 56 T C 0.701 175.081 174.700 -0.534 0.000 1.043 56 T CA -0.569 61.127 62.100 -0.673 0.000 1.003 56 T CB 1.094 69.293 68.868 -1.115 0.000 1.084 56 T HN 0.768 nan 8.240 nan 0.000 0.483 57 E N 3.047 123.025 120.200 -0.370 0.000 2.347 57 E HA -0.080 4.248 4.350 -0.038 0.000 0.196 57 E C 0.376 176.830 176.600 -0.242 0.000 1.008 57 E CA 0.580 56.819 56.400 -0.269 0.000 0.852 57 E CB 0.113 29.716 29.700 -0.162 0.000 0.783 57 E HN 0.787 nan 8.360 nan 0.000 0.505 58 Q N 0.715 120.324 119.800 -0.319 0.000 2.337 58 Q HA 0.289 4.606 4.340 -0.038 0.000 0.264 58 Q C 0.133 175.832 176.000 -0.500 0.000 1.007 58 Q CA -0.136 55.493 55.803 -0.290 0.000 0.727 58 Q CB 1.293 29.920 28.738 -0.186 0.000 1.256 58 Q HN -0.032 nan 8.270 nan 0.000 0.467 59 T N -0.327 113.966 114.554 -0.435 0.000 2.946 59 T HA -0.161 4.167 4.350 -0.038 0.000 0.271 59 T C 1.671 175.973 174.700 -0.663 0.000 1.104 59 T CA 1.253 62.957 62.100 -0.659 0.000 1.114 59 T CB -0.122 68.496 68.868 -0.415 0.000 0.867 59 T HN 0.623 nan 8.240 nan 0.000 0.513 60 A N 2.225 124.817 122.820 -0.380 0.000 2.019 60 A HA -0.034 4.263 4.320 -0.038 0.000 0.219 60 A C 2.665 180.114 177.584 -0.224 0.000 1.164 60 A CA 1.872 53.772 52.037 -0.229 0.000 0.644 60 A CB -1.341 17.590 19.000 -0.114 0.000 0.805 60 A HN 0.744 nan 8.150 nan 0.000 0.449 61 T N -3.176 111.181 114.554 -0.327 0.000 3.007 61 T HA -0.060 4.267 4.350 -0.038 0.000 0.270 61 T C 1.357 176.008 174.700 -0.082 0.000 1.107 61 T CA 0.976 62.971 62.100 -0.176 0.000 1.118 61 T CB -0.528 68.288 68.868 -0.086 0.000 0.889 61 T HN 0.249 nan 8.240 nan 0.000 0.506 62 F N 2.276 122.099 119.950 -0.211 0.000 2.234 62 F HA 0.333 4.837 4.527 -0.038 0.000 0.299 62 F C 2.777 178.506 175.800 -0.118 0.000 1.087 62 F CA -0.400 57.433 58.000 -0.278 0.000 1.340 62 F CB -1.292 37.127 39.000 -0.967 0.000 1.031 62 F HN 0.279 nan 8.300 nan 0.000 0.500 63 A N -0.128 122.747 122.820 0.090 0.000 1.908 63 A HA -0.264 4.033 4.320 -0.038 0.000 0.218 63 A C 1.952 179.623 177.584 0.145 0.000 1.181 63 A CA 2.229 54.366 52.037 0.166 0.000 0.627 63 A CB -1.051 18.023 19.000 0.124 0.000 0.818 63 A HN 0.350 nan 8.150 nan 0.000 0.445 64 D N -0.718 119.746 120.400 0.106 0.000 2.183 64 D HA -0.020 4.597 4.640 -0.038 0.000 0.203 64 D C 1.843 178.203 176.300 0.100 0.000 0.969 64 D CA 0.704 54.756 54.000 0.087 0.000 0.842 64 D CB -0.104 40.732 40.800 0.061 0.000 0.957 64 D HN 0.407 nan 8.370 nan 0.000 0.484 65 L N -0.304 120.999 121.223 0.134 0.000 2.093 65 L HA -0.104 4.213 4.340 -0.038 0.000 0.208 65 L C 2.469 179.423 176.870 0.140 0.000 1.085 65 L CA 0.929 55.852 54.840 0.139 0.000 0.755 65 L CB -0.468 41.716 42.059 0.208 0.000 0.904 65 L HN 0.088 nan 8.230 nan 0.000 0.435 66 S N -0.110 115.698 115.700 0.181 0.000 2.355 66 S HA -0.195 4.252 4.470 -0.038 0.000 0.222 66 S C 1.813 176.484 174.600 0.117 0.000 1.031 66 S CA 1.388 59.692 58.200 0.173 0.000 0.993 66 S CB -0.051 63.306 63.200 0.263 0.000 0.859 66 S HN 0.429 nan 8.310 nan 0.000 0.453 67 E N 0.569 120.836 120.200 0.112 0.000 2.150 67 E HA 0.021 4.348 4.350 -0.038 0.000 0.193 67 E C 2.040 178.677 176.600 0.061 0.000 0.985 67 E CA 0.863 57.311 56.400 0.080 0.000 0.814 67 E CB -0.212 29.534 29.700 0.077 0.000 0.752 67 E HN 0.618 nan 8.360 nan 0.000 0.466 68 A N 0.293 123.150 122.820 0.062 0.000 2.235 68 A HA 0.185 4.482 4.320 -0.038 0.000 0.208 68 A C 1.639 179.247 177.584 0.041 0.000 1.172 68 A CA 0.828 52.892 52.037 0.046 0.000 0.786 68 A CB -0.383 18.643 19.000 0.043 0.000 0.804 68 A HN 0.321 nan 8.150 nan 0.000 0.479 69 G N -1.389 107.441 108.800 0.049 0.000 2.149 69 G HA2 -0.213 3.724 3.960 -0.038 0.000 0.235 69 G HA3 -0.213 3.724 3.960 -0.038 0.000 0.235 69 G C 0.444 175.365 174.900 0.036 0.000 1.018 69 G CA 0.395 45.518 45.100 0.039 0.000 0.728 69 G HN 0.512 nan 8.290 nan 0.000 0.508 70 L N -0.729 120.522 121.223 0.047 0.000 2.693 70 L HA 0.441 4.758 4.340 -0.038 0.000 0.235 70 L C 1.011 177.908 176.870 0.045 0.000 1.127 70 L CA 0.054 54.917 54.840 0.037 0.000 0.914 70 L CB 0.182 42.262 42.059 0.034 0.000 1.193 70 L HN 0.187 nan 8.230 nan 0.000 0.502 71 L N 0.105 121.363 121.223 0.059 0.000 2.334 71 L HA 0.658 4.976 4.340 -0.038 0.000 0.276 71 L C 0.275 177.163 176.870 0.030 0.000 1.014 71 L CA -0.618 54.255 54.840 0.056 0.000 0.815 71 L CB 1.724 43.833 42.059 0.084 0.000 1.268 71 L HN -0.093 nan 8.230 nan 0.000 0.428 72 A N 3.715 126.546 122.820 0.018 0.000 2.340 72 A HA 0.648 4.945 4.320 -0.038 0.000 0.268 72 A C -2.374 175.203 177.584 -0.011 0.000 1.100 72 A CA -1.354 50.686 52.037 0.005 0.000 0.803 72 A CB -0.134 18.870 19.000 0.007 0.000 1.043 72 A HN 0.417 nan 8.150 nan 0.000 0.488 73 P HA 0.251 nan 4.420 nan 0.000 0.267 73 P C -0.665 176.610 177.300 -0.042 0.000 1.200 73 P CA 0.408 63.482 63.100 -0.042 0.000 0.772 73 P CB 0.394 32.072 31.700 -0.036 0.000 0.855 74 I N 0.539 121.070 120.570 -0.065 0.000 2.750 74 I HA 0.219 4.367 4.170 -0.038 0.000 0.308 74 I C 0.779 176.862 176.117 -0.057 0.000 1.016 74 I CA -0.878 60.389 61.300 -0.055 0.000 1.098 74 I CB 1.665 39.621 38.000 -0.072 0.000 1.279 74 I HN 0.267 nan 8.210 nan 0.000 0.454 75 S N 2.432 118.108 115.700 -0.040 0.000 2.552 75 S HA -0.061 4.387 4.470 -0.038 0.000 0.289 75 S C 1.087 175.654 174.600 -0.054 0.000 1.304 75 S CA -0.079 58.098 58.200 -0.037 0.000 1.063 75 S CB 0.691 63.879 63.200 -0.021 0.000 0.848 75 S HN 0.684 nan 8.310 nan 0.000 0.499 76 E N 3.887 124.055 120.200 -0.054 0.000 2.118 76 E HA -0.157 4.171 4.350 -0.038 0.000 0.195 76 E C 2.482 179.049 176.600 -0.055 0.000 0.992 76 E CA 2.413 58.776 56.400 -0.062 0.000 0.804 76 E CB -0.690 28.978 29.700 -0.053 0.000 0.741 76 E HN 0.870 nan 8.360 nan 0.000 0.458 77 Q N -0.338 119.438 119.800 -0.041 0.000 2.124 77 Q HA -0.146 4.172 4.340 -0.038 0.000 0.202 77 Q C 2.406 178.382 176.000 -0.040 0.000 0.977 77 Q CA 2.119 57.901 55.803 -0.034 0.000 0.850 77 Q CB -1.384 27.341 28.738 -0.022 0.000 0.901 77 Q HN 0.434 nan 8.270 nan 0.000 0.429 78 T N 0.682 115.211 114.554 -0.042 0.000 2.770 78 T HA 0.013 4.341 4.350 -0.038 0.000 0.263 78 T C 2.013 176.674 174.700 -0.065 0.000 1.039 78 T CA 1.127 63.198 62.100 -0.047 0.000 1.142 78 T CB -0.289 68.555 68.868 -0.040 0.000 0.868 78 T HN 0.545 nan 8.240 nan 0.000 0.435 79 I N 1.636 122.158 120.570 -0.081 0.000 2.151 79 I HA -0.270 3.877 4.170 -0.038 0.000 0.243 79 I C 3.388 179.448 176.117 -0.095 0.000 1.080 79 I CA 1.889 63.125 61.300 -0.106 0.000 1.339 79 I CB -0.793 37.124 38.000 -0.138 0.000 1.039 79 I HN 0.317 nan 8.210 nan 0.000 0.409 80 Q N 0.195 119.948 119.800 -0.077 0.000 2.291 80 Q HA -0.242 4.076 4.340 -0.038 0.000 0.206 80 Q C 2.018 177.983 176.000 -0.058 0.000 0.976 80 Q CA 1.318 57.082 55.803 -0.065 0.000 0.875 80 Q CB -0.790 27.916 28.738 -0.052 0.000 0.927 80 Q HN 0.518 nan 8.270 nan 0.000 0.450 81 Q N 0.202 119.967 119.800 -0.058 0.000 2.135 81 Q HA -0.096 4.221 4.340 -0.038 0.000 0.204 81 Q C 1.929 177.893 176.000 -0.061 0.000 0.981 81 Q CA 2.189 57.960 55.803 -0.054 0.000 0.856 81 Q CB -0.403 28.301 28.738 -0.058 0.000 0.902 81 Q HN 0.898 nan 8.270 nan 0.000 0.425 82 T N -3.621 110.889 114.554 -0.074 0.000 3.134 82 T HA 0.524 4.851 4.350 -0.038 0.000 0.260 82 T C 0.779 175.418 174.700 -0.101 0.000 1.027 82 T CA 0.227 62.274 62.100 -0.088 0.000 0.913 82 T CB 0.324 69.137 68.868 -0.092 0.000 1.046 82 T HN 0.130 nan 8.240 nan 0.000 0.553 83 A N 1.613 124.383 122.820 -0.083 0.000 3.019 83 A HA 0.316 4.613 4.320 -0.038 0.000 0.262 83 A C 0.747 178.303 177.584 -0.047 0.000 1.509 83 A CA -0.568 51.419 52.037 -0.082 0.000 1.159 83 A CB -0.526 18.424 19.000 -0.084 0.000 1.042 83 A HN 0.625 nan 8.150 nan 0.000 0.641 84 Q N 0.688 120.469 119.800 -0.031 0.000 2.428 84 Q HA 0.258 4.575 4.340 -0.038 0.000 0.276 84 Q C 0.741 176.784 176.000 0.072 0.000 1.059 84 Q CA 0.477 56.308 55.803 0.045 0.000 0.923 84 Q CB 0.264 29.078 28.738 0.127 0.000 1.283 84 Q HN 0.565 nan 8.270 nan 0.000 0.447 85 K N 0.768 121.219 120.400 0.085 0.000 2.472 85 K HA 0.262 4.560 4.320 -0.038 0.000 0.280 85 K C 1.008 177.689 176.600 0.135 0.000 1.028 85 K CA 0.541 56.870 56.287 0.069 0.000 1.045 85 K CB -0.542 31.981 32.500 0.038 0.000 0.902 85 K HN 0.893 nan 8.250 nan 0.000 0.478 86 G N 0.204 109.060 108.800 0.093 0.000 2.254 86 G HA2 -0.200 3.737 3.960 -0.038 0.000 0.225 86 G HA3 -0.200 3.737 3.960 -0.038 0.000 0.225 86 G C 0.313 175.273 174.900 0.101 0.000 1.003 86 G CA 0.006 45.186 45.100 0.134 0.000 0.622 86 G HN 1.292 nan 8.290 nan 0.000 0.507 87 V N 3.556 123.473 119.914 0.005 0.000 2.508 87 V HA 0.410 4.507 4.120 -0.038 0.000 0.281 87 V C -1.319 174.622 176.094 -0.255 0.000 1.041 87 V CA -1.077 61.060 62.300 -0.272 0.000 1.016 87 V CB 1.062 32.725 31.823 -0.266 0.000 0.984 87 V HN 0.204 nan 8.190 nan 0.000 0.478 88 P HA 0.171 nan 4.420 nan 0.000 0.264 88 P C -0.775 176.461 177.300 -0.106 0.000 1.183 88 P CA 0.194 63.231 63.100 -0.104 0.000 0.763 88 P CB 0.382 32.102 31.700 0.034 0.000 0.807 89 L N 1.851 122.967 121.223 -0.178 0.000 2.381 89 L HA 0.536 4.854 4.340 -0.038 0.000 0.274 89 L C 0.281 176.815 176.870 -0.560 0.000 0.988 89 L CA -1.279 53.330 54.840 -0.384 0.000 0.824 89 L CB 1.976 43.892 42.059 -0.238 0.000 1.263 89 L HN 0.353 nan 8.230 nan 0.000 0.410 90 A N 5.429 127.556 122.820 -1.155 0.000 2.515 90 A HA 0.264 4.561 4.320 -0.038 0.000 0.263 90 A C -1.298 176.012 177.584 -0.456 0.000 1.096 90 A CA -0.834 50.556 52.037 -1.077 0.000 0.769 90 A CB -0.222 17.762 19.000 -1.693 0.000 1.040 90 A HN 0.619 nan 8.150 nan 0.000 0.505 91 P HA -0.116 nan 4.420 nan 0.000 0.220 91 P C 0.666 177.891 177.300 -0.125 0.000 1.148 91 P CA 1.295 64.317 63.100 -0.130 0.000 0.803 91 P CB 0.232 31.904 31.700 -0.047 0.000 0.782 92 K N -0.337 119.983 120.400 -0.134 0.000 2.387 92 K HA 0.124 4.422 4.320 -0.038 0.000 0.198 92 K C 0.310 176.820 176.600 -0.150 0.000 1.022 92 K CA -0.152 56.074 56.287 -0.101 0.000 1.128 92 K CB 0.057 32.533 32.500 -0.041 0.000 0.853 92 K HN -0.078 nan 8.250 nan 0.000 0.523 93 K N 1.429 121.680 120.400 -0.250 0.000 3.071 93 K HA -0.153 4.144 4.320 -0.038 0.000 0.265 93 K C -0.623 175.839 176.600 -0.230 0.000 1.060 93 K CA 1.131 57.262 56.287 -0.261 0.000 0.767 93 K CB -1.248 31.152 32.500 -0.168 0.000 1.241 93 K HN 0.386 nan 8.250 nan 0.000 0.486 94 D N -0.497 119.743 120.400 -0.267 0.000 2.571 94 D HA 0.082 4.699 4.640 -0.038 0.000 0.239 94 D C 0.288 176.544 176.300 -0.073 0.000 1.267 94 D CA -0.379 53.545 54.000 -0.126 0.000 0.823 94 D CB -0.101 40.683 40.800 -0.027 0.000 1.056 94 D HN 0.446 nan 8.370 nan 0.000 0.494 95 W N -0.616 120.532 121.300 -0.252 0.000 2.989 95 W HA 0.608 5.245 4.660 -0.038 0.000 0.344 95 W C -2.250 174.115 176.519 -0.256 0.000 1.233 95 W CA -1.277 55.811 57.345 -0.429 0.000 1.187 95 W CB 0.505 29.410 29.460 -0.925 0.000 1.443 95 W HN -0.189 nan 8.180 nan 0.000 0.573 96 I N 2.010 122.717 120.570 0.227 0.000 2.656 96 I HA 0.631 4.778 4.170 -0.038 0.000 0.292 96 I C -0.571 175.751 176.117 0.342 0.000 1.144 96 I CA -0.636 60.756 61.300 0.153 0.000 1.038 96 I CB 1.961 39.961 38.000 -0.001 0.000 1.244 96 I HN 0.654 nan 8.210 nan 0.000 0.420 97 A N 6.990 129.978 122.820 0.281 0.000 2.331 97 A HA 0.582 4.879 4.320 -0.038 0.000 0.283 97 A C -0.007 177.616 177.584 0.065 0.000 1.142 97 A CA -0.273 51.886 52.037 0.203 0.000 0.812 97 A CB 0.696 19.763 19.000 0.111 0.000 1.074 97 A HN 0.874 nan 8.150 nan 0.000 0.497 98 L N 1.527 122.783 121.223 0.055 0.000 2.694 98 L HA 0.223 4.540 4.340 -0.038 0.000 0.228 98 L C 0.730 177.594 176.870 -0.009 0.000 1.048 98 L CA 0.743 55.585 54.840 0.004 0.000 0.887 98 L CB 0.255 42.320 42.059 0.010 0.000 1.265 98 L HN 0.818 nan 8.230 nan 0.000 0.492 99 S N -1.014 114.696 115.700 0.018 0.000 2.565 99 S HA 0.778 5.225 4.470 -0.038 0.000 0.269 99 S C -0.661 173.974 174.600 0.058 0.000 1.153 99 S CA -0.330 57.880 58.200 0.016 0.000 0.835 99 S CB 2.006 65.188 63.200 -0.030 0.000 1.122 99 S HN 0.056 nan 8.310 nan 0.000 0.462 100 G N 0.527 109.367 108.800 0.067 0.000 2.533 100 G HA2 0.756 4.693 3.960 -0.038 0.000 0.304 100 G HA3 0.756 4.693 3.960 -0.038 0.000 0.304 100 G C -1.160 173.807 174.900 0.112 0.000 1.263 100 G CA -1.158 43.933 45.100 -0.014 0.000 0.964 100 G HN 0.923 nan 8.290 nan 0.000 0.479 101 R N -0.305 120.219 120.500 0.039 0.000 2.599 101 R HA 0.751 5.068 4.340 -0.038 0.000 0.295 101 R C -1.113 175.265 176.300 0.129 0.000 0.963 101 R CA -0.715 55.500 56.100 0.191 0.000 0.883 101 R CB 1.956 32.394 30.300 0.229 0.000 1.171 101 R HN 0.394 nan 8.270 nan 0.000 0.450 102 S N 1.702 117.549 115.700 0.247 0.000 2.501 102 S HA 0.401 4.848 4.470 -0.038 0.000 0.301 102 S C -0.297 174.385 174.600 0.137 0.000 1.096 102 S CA -0.935 57.355 58.200 0.151 0.000 1.063 102 S CB 0.810 64.151 63.200 0.235 0.000 1.042 102 S HN 0.489 nan 8.310 nan 0.000 0.494 103 R N 2.098 122.626 120.500 0.047 0.000 2.590 103 R HA 0.389 4.707 4.340 -0.038 0.000 0.274 103 R C -0.163 176.096 176.300 -0.068 0.000 1.061 103 R CA -0.140 55.960 56.100 -0.000 0.000 1.081 103 R CB 0.099 30.380 30.300 -0.032 0.000 0.984 103 R HN 0.425 nan 8.270 nan 0.000 0.448 104 V N 1.565 121.384 119.914 -0.158 0.000 3.206 104 V HA 0.410 4.508 4.120 -0.038 0.000 0.305 104 V C -1.176 174.743 176.094 -0.292 0.000 1.257 104 V CA -0.878 61.194 62.300 -0.380 0.000 1.057 104 V CB 2.973 34.425 31.823 -0.617 0.000 1.075 104 V HN 0.408 nan 8.190 nan 0.000 0.443 105 V N 3.599 123.327 119.914 -0.310 0.000 2.334 105 V HA 0.423 4.520 4.120 -0.038 0.000 0.281 105 V C -0.030 175.981 176.094 -0.138 0.000 1.016 105 V CA -0.533 61.631 62.300 -0.226 0.000 0.832 105 V CB 1.384 33.079 31.823 -0.213 0.000 0.999 105 V HN 0.648 nan 8.190 nan 0.000 0.439 106 V N 8.105 127.932 119.914 -0.144 0.000 2.530 106 V HA 0.571 4.669 4.120 -0.038 0.000 0.282 106 V C -0.679 175.435 176.094 0.033 0.000 1.048 106 V CA -0.035 62.182 62.300 -0.139 0.000 0.997 106 V CB 1.044 32.792 31.823 -0.125 0.000 0.987 106 V HN 0.846 nan 8.190 nan 0.000 0.477 107 Y N 3.146 123.394 120.300 -0.087 0.000 2.512 107 Y HA 0.604 5.136 4.550 -0.030 0.000 0.348 107 Y C -0.528 175.413 175.900 0.067 0.000 0.990 107 Y CA -1.935 56.173 58.100 0.014 0.000 1.033 107 Y CB 1.210 39.702 38.460 0.053 0.000 1.259 107 Y HN 0.563 nan 8.280 nan 0.000 0.461 108 D N 2.567 123.067 120.400 0.168 0.000 2.348 108 D HA -0.016 4.601 4.640 -0.038 0.000 0.259 108 D C 0.944 177.376 176.300 0.221 0.000 1.296 108 D CA 0.265 54.343 54.000 0.129 0.000 0.931 108 D CB 0.061 40.937 40.800 0.127 0.000 1.067 108 D HN 0.971 nan 8.370 nan 0.000 0.503 109 H N 0.731 119.789 119.070 -0.021 0.000 2.561 109 H HA -0.057 4.476 4.556 -0.038 0.000 0.278 109 H C 1.246 176.644 175.328 0.117 0.000 1.014 109 H CA 1.322 57.431 56.048 0.103 0.000 1.211 109 H CB 0.258 30.004 29.762 -0.026 0.000 1.365 109 H HN 0.284 nan 8.280 nan 0.000 0.594 110 T N -2.706 111.783 114.554 -0.108 0.000 3.081 110 T HA 0.167 4.494 4.350 -0.038 0.000 0.250 110 T C 1.434 176.122 174.700 -0.021 0.000 1.100 110 T CA 0.040 62.059 62.100 -0.135 0.000 1.038 110 T CB 0.182 68.982 68.868 -0.114 0.000 0.962 110 T HN 0.418 nan 8.240 nan 0.000 0.516 111 K N -0.206 120.223 120.400 0.048 0.000 2.436 111 K HA 0.467 4.765 4.320 -0.038 0.000 0.198 111 K C 0.070 176.717 176.600 0.078 0.000 1.174 111 K CA 0.125 56.446 56.287 0.057 0.000 0.951 111 K CB 0.754 33.295 32.500 0.068 0.000 1.040 111 K HN 0.266 nan 8.250 nan 0.000 0.536 112 L N 0.337 121.654 121.223 0.157 0.000 2.376 112 L HA 0.380 4.697 4.340 -0.038 0.000 0.258 112 L C -0.465 176.520 176.870 0.191 0.000 1.013 112 L CA -0.910 54.014 54.840 0.140 0.000 0.822 112 L CB 2.226 44.386 42.059 0.169 0.000 1.388 112 L HN -0.013 nan 8.230 nan 0.000 0.413 113 S N -1.726 113.992 115.700 0.030 0.000 2.715 113 S HA 0.304 4.752 4.470 -0.038 0.000 0.307 113 S C 0.525 174.993 174.600 -0.220 0.000 1.119 113 S CA -0.634 57.587 58.200 0.036 0.000 0.937 113 S CB 1.842 65.068 63.200 0.043 0.000 1.150 113 S HN 0.778 nan 8.310 nan 0.000 0.521 114 E N 0.499 120.628 120.200 -0.119 0.000 2.118 114 E HA -0.206 4.121 4.350 -0.038 0.000 0.195 114 E C 2.063 178.545 176.600 -0.197 0.000 0.992 114 E CA 1.607 57.894 56.400 -0.189 0.000 0.804 114 E CB -0.529 29.205 29.700 0.057 0.000 0.741 114 E HN 0.774 nan 8.360 nan 0.000 0.458 115 K N 0.887 121.230 120.400 -0.096 0.000 2.365 115 K HA -0.106 4.191 4.320 -0.038 0.000 0.199 115 K C 1.434 177.978 176.600 -0.093 0.000 1.045 115 K CA 1.502 57.745 56.287 -0.074 0.000 0.962 115 K CB -0.425 32.056 32.500 -0.031 0.000 0.759 115 K HN 0.207 nan 8.250 nan 0.000 0.469 116 D N -0.091 120.242 120.400 -0.112 0.000 2.347 116 D HA 0.015 4.632 4.640 -0.038 0.000 0.215 116 D C 0.624 176.923 176.300 -0.002 0.000 0.976 116 D CA 0.311 54.269 54.000 -0.070 0.000 0.884 116 D CB 0.038 40.802 40.800 -0.061 0.000 0.915 116 D HN 0.346 nan 8.370 nan 0.000 0.526 117 M N 0.832 120.318 119.600 -0.190 0.000 2.163 117 M HA 0.132 4.589 4.480 -0.038 0.000 0.305 117 M C 0.737 176.899 176.300 -0.230 0.000 1.166 117 M CA 0.102 55.210 55.300 -0.320 0.000 1.132 117 M CB 0.688 32.573 32.600 -1.192 0.000 1.413 117 M HN -0.216 nan 8.290 nan 0.000 0.478 118 E N 0.869 120.919 120.200 -0.249 0.000 2.212 118 E HA 0.335 4.662 4.350 -0.038 0.000 0.270 118 E C 0.625 177.275 176.600 0.085 0.000 0.956 118 E CA -0.195 56.085 56.400 -0.200 0.000 0.825 118 E CB 0.878 30.204 29.700 -0.623 0.000 1.167 118 E HN 0.619 nan 8.360 nan 0.000 0.400 119 K N 0.644 121.100 120.400 0.093 0.000 2.365 119 K HA 0.013 4.310 4.320 -0.038 0.000 0.199 119 K C 1.126 177.891 176.600 0.276 0.000 1.045 119 K CA 0.949 57.367 56.287 0.218 0.000 0.962 119 K CB 0.307 32.865 32.500 0.097 0.000 0.759 119 K HN 0.257 nan 8.250 nan 0.000 0.469 120 S N -1.580 114.201 115.700 0.134 0.000 2.549 120 S HA 0.378 4.825 4.470 -0.038 0.000 0.280 120 S C 0.682 175.348 174.600 0.110 0.000 1.109 120 S CA -0.076 58.179 58.200 0.091 0.000 0.905 120 S CB 1.864 65.090 63.200 0.043 0.000 1.081 120 S HN 0.276 nan 8.310 nan 0.000 0.477 121 V N 5.508 125.496 119.914 0.124 0.000 2.568 121 V HA -0.083 4.014 4.120 -0.038 0.000 0.253 121 V C 1.871 178.133 176.094 0.280 0.000 1.072 121 V CA 2.014 64.463 62.300 0.249 0.000 1.084 121 V CB -0.729 31.095 31.823 0.001 0.000 0.676 121 V HN 0.854 nan 8.190 nan 0.000 0.469 122 L N -0.301 120.953 121.223 0.053 0.000 2.127 122 L HA -0.172 4.145 4.340 -0.038 0.000 0.211 122 L C 2.150 179.147 176.870 0.212 0.000 1.089 122 L CA 1.805 56.725 54.840 0.134 0.000 0.757 122 L CB -0.654 41.413 42.059 0.013 0.000 0.899 122 L HN 0.351 nan 8.230 nan 0.000 0.434 123 D N -1.246 119.182 120.400 0.046 0.000 2.312 123 D HA -0.131 4.486 4.640 -0.038 0.000 0.211 123 D C 1.863 178.062 176.300 -0.168 0.000 0.964 123 D CA 0.902 54.862 54.000 -0.067 0.000 0.877 123 D CB -0.003 40.709 40.800 -0.146 0.000 0.924 123 D HN 0.314 nan 8.370 nan 0.000 0.515 124 Y N 0.622 120.861 120.300 -0.102 0.000 2.457 124 Y HA 0.128 4.654 4.550 -0.040 0.000 0.292 124 Y C 1.831 177.649 175.900 -0.136 0.000 1.125 124 Y CA 0.482 58.342 58.100 -0.401 0.000 1.254 124 Y CB -0.041 38.146 38.460 -0.455 0.000 1.012 124 Y HN -0.117 nan 8.280 nan 0.000 0.555 125 A N 0.632 123.497 122.820 0.075 0.000 2.929 125 A HA 0.360 4.657 4.320 -0.038 0.000 0.279 125 A C 0.455 178.053 177.584 0.024 0.000 1.418 125 A CA 0.274 52.265 52.037 -0.077 0.000 1.035 125 A CB -1.238 17.544 19.000 -0.362 0.000 1.047 125 A HN 0.245 nan 8.150 nan 0.000 0.609 126 T N -5.185 109.442 114.554 0.122 0.000 2.887 126 T HA 0.572 4.899 4.350 -0.038 0.000 0.292 126 T C -2.603 172.184 174.700 0.145 0.000 1.087 126 T CA -1.719 60.454 62.100 0.122 0.000 1.009 126 T CB 1.654 70.599 68.868 0.129 0.000 1.203 126 T HN -0.117 nan 8.240 nan 0.000 0.518 127 P HA 0.060 nan 4.420 nan 0.000 0.223 127 P C 1.550 178.863 177.300 0.021 0.000 1.144 127 P CA 1.427 64.556 63.100 0.048 0.000 0.783 127 P CB -0.264 31.446 31.700 0.018 0.000 0.771 128 K N -1.441 118.964 120.400 0.009 0.000 2.362 128 K HA -0.101 4.196 4.320 -0.038 0.000 0.200 128 K C 1.349 177.722 176.600 -0.380 0.000 1.046 128 K CA 1.042 57.222 56.287 -0.179 0.000 0.952 128 K CB -1.810 30.563 32.500 -0.212 0.000 0.753 128 K HN 0.311 nan 8.250 nan 0.000 0.466 129 W N 0.919 122.226 121.300 0.011 0.000 3.239 129 W HA 0.305 4.953 4.660 -0.021 0.000 0.368 129 W C 0.456 176.998 176.519 0.039 0.000 1.154 129 W CA -0.675 56.697 57.345 0.046 0.000 1.860 129 W CB 0.402 29.920 29.460 0.096 0.000 1.094 129 W HN 0.042 nan 8.180 nan 0.000 0.643 130 K N 0.712 121.188 120.400 0.127 0.000 2.484 130 K HA 0.253 4.550 4.320 -0.038 0.000 0.280 130 K C 1.379 178.031 176.600 0.086 0.000 1.013 130 K CA 1.294 57.636 56.287 0.092 0.000 1.029 130 K CB 0.251 32.774 32.500 0.039 0.000 0.902 130 K HN 0.221 nan 8.250 nan 0.000 0.481 131 G N 3.548 112.408 108.800 0.099 0.000 2.166 131 G HA2 -0.314 3.624 3.960 -0.038 0.000 0.260 131 G HA3 -0.314 3.624 3.960 -0.038 0.000 0.260 131 G C 0.473 175.456 174.900 0.138 0.000 0.986 131 G CA 0.935 46.092 45.100 0.094 0.000 0.683 131 G HN 0.740 nan 8.290 nan 0.000 0.527 132 K N -1.450 119.079 120.400 0.214 0.000 2.521 132 K HA 0.418 4.715 4.320 -0.038 0.000 0.213 132 K C -0.161 176.686 176.600 0.411 0.000 1.223 132 K CA -0.290 56.167 56.287 0.284 0.000 1.013 132 K CB 1.032 33.686 32.500 0.257 0.000 1.017 132 K HN 0.303 nan 8.250 nan 0.000 0.591 133 I N 0.821 121.604 120.570 0.356 0.000 2.447 133 I HA 0.362 4.509 4.170 -0.038 0.000 0.287 133 I C -0.433 175.842 176.117 0.264 0.000 1.023 133 I CA -0.693 60.764 61.300 0.262 0.000 1.083 133 I CB 1.393 39.497 38.000 0.173 0.000 1.245 133 I HN 0.028 nan 8.210 nan 0.000 0.434 134 G N 6.671 115.630 108.800 0.265 0.000 2.420 134 G HA2 0.474 4.412 3.960 -0.038 0.000 0.284 134 G HA3 0.474 4.412 3.960 -0.038 0.000 0.284 134 G C -1.375 173.709 174.900 0.307 0.000 1.177 134 G CA -0.197 45.125 45.100 0.370 0.000 0.841 134 G HN 0.679 nan 8.290 nan 0.000 0.527 135 Y N -1.075 119.277 120.300 0.087 0.000 2.644 135 Y HA 0.718 5.244 4.550 -0.039 0.000 0.338 135 Y C -1.090 174.775 175.900 -0.058 0.000 1.119 135 Y CA -1.887 56.220 58.100 0.011 0.000 1.060 135 Y CB 1.607 40.044 38.460 -0.039 0.000 1.294 135 Y HN 0.382 nan 8.280 nan 0.000 0.472 136 V N 2.400 122.226 119.914 -0.147 0.000 2.385 136 V HA 0.204 4.301 4.120 -0.038 0.000 0.277 136 V C 0.438 176.223 176.094 -0.516 0.000 1.012 136 V CA 0.058 62.184 62.300 -0.291 0.000 0.832 136 V CB 0.623 32.376 31.823 -0.118 0.000 1.028 136 V HN 1.005 nan 8.190 nan 0.000 0.436 137 S N 1.635 116.904 115.700 -0.719 0.000 2.489 137 S HA -0.119 4.328 4.470 -0.038 0.000 0.228 137 S C 1.653 175.991 174.600 -0.437 0.000 0.995 137 S CA 0.991 58.560 58.200 -1.052 0.000 0.934 137 S CB -0.242 62.608 63.200 -0.584 0.000 0.771 137 S HN 0.853 nan 8.310 nan 0.000 0.522 138 T N 0.200 114.608 114.554 -0.244 0.000 3.107 138 T HA 0.191 4.518 4.350 -0.038 0.000 0.249 138 T C 0.850 175.551 174.700 0.001 0.000 1.096 138 T CA 0.179 62.228 62.100 -0.085 0.000 1.012 138 T CB -0.398 68.420 68.868 -0.084 0.000 0.977 138 T HN 0.481 nan 8.240 nan 0.000 0.527 139 S N 0.354 116.073 115.700 0.032 0.000 2.580 139 S HA 0.526 4.973 4.470 -0.038 0.000 0.274 139 S C 1.732 176.433 174.600 0.169 0.000 1.329 139 S CA -0.188 58.077 58.200 0.108 0.000 1.036 139 S CB 1.108 64.376 63.200 0.114 0.000 0.919 139 S HN 0.288 nan 8.310 nan 0.000 0.515 140 G N 1.626 110.508 108.800 0.138 0.000 2.422 140 G HA2 -0.019 3.918 3.960 -0.038 0.000 0.218 140 G HA3 -0.019 3.918 3.960 -0.038 0.000 0.218 140 G C 1.502 176.484 174.900 0.137 0.000 1.146 140 G CA 0.650 45.824 45.100 0.125 0.000 0.769 140 G HN 1.146 nan 8.290 nan 0.000 0.547 141 A N -0.017 122.897 122.820 0.157 0.000 2.015 141 A HA 0.173 4.470 4.320 -0.038 0.000 0.219 141 A C 2.077 179.758 177.584 0.160 0.000 1.163 141 A CA 1.238 53.359 52.037 0.140 0.000 0.646 141 A CB -0.406 18.683 19.000 0.149 0.000 0.806 141 A HN 0.389 nan 8.150 nan 0.000 0.448 142 F N -0.197 119.804 119.950 0.085 0.000 2.128 142 F HA -0.059 4.444 4.527 -0.040 0.000 0.295 142 F C 1.813 177.680 175.800 0.112 0.000 1.100 142 F CA 1.406 59.480 58.000 0.123 0.000 1.260 142 F CB -0.218 38.860 39.000 0.131 0.000 1.009 142 F HN 0.163 nan 8.300 nan 0.000 0.476 143 L N 0.793 122.176 121.223 0.267 0.000 2.013 143 L HA -0.251 4.066 4.340 -0.038 0.000 0.212 143 L C 2.433 179.310 176.870 0.011 0.000 1.073 143 L CA 1.848 56.770 54.840 0.137 0.000 0.753 143 L CB -0.850 41.290 42.059 0.135 0.000 0.890 143 L HN 0.133 nan 8.230 nan 0.000 0.432 144 E N -1.006 119.201 120.200 0.013 0.000 2.110 144 E HA -0.289 4.038 4.350 -0.038 0.000 0.193 144 E C 2.111 178.657 176.600 -0.089 0.000 0.988 144 E CA 1.228 57.613 56.400 -0.024 0.000 0.804 144 E CB -0.198 29.499 29.700 -0.004 0.000 0.745 144 E HN 0.533 nan 8.360 nan 0.000 0.458 145 Q N 0.938 120.653 119.800 -0.143 0.000 2.079 145 Q HA -0.097 4.220 4.340 -0.038 0.000 0.200 145 Q C 2.152 177.955 176.000 -0.329 0.000 0.974 145 Q CA 1.216 56.867 55.803 -0.253 0.000 0.840 145 Q CB -0.183 28.373 28.738 -0.304 0.000 0.898 145 Q HN 0.092 nan 8.270 nan 0.000 0.430 146 V N -0.455 119.282 119.914 -0.296 0.000 2.295 146 V HA -0.249 3.848 4.120 -0.038 0.000 0.246 146 V C 2.299 178.293 176.094 -0.166 0.000 1.049 146 V CA 1.645 63.811 62.300 -0.223 0.000 1.024 146 V CB -0.742 31.004 31.823 -0.130 0.000 0.648 146 V HN 0.271 nan 8.190 nan 0.000 0.447 147 V N 0.486 120.331 119.914 -0.116 0.000 2.282 147 V HA -0.316 3.781 4.120 -0.038 0.000 0.249 147 V C 2.751 178.805 176.094 -0.067 0.000 1.057 147 V CA 2.261 64.523 62.300 -0.063 0.000 1.032 147 V CB -1.303 30.507 31.823 -0.021 0.000 0.645 147 V HN 0.569 nan 8.190 nan 0.000 0.447 148 A N -0.455 122.306 122.820 -0.099 0.000 1.883 148 A HA -0.187 4.110 4.320 -0.038 0.000 0.217 148 A C 2.258 179.763 177.584 -0.132 0.000 1.186 148 A CA 1.987 53.963 52.037 -0.102 0.000 0.624 148 A CB -0.612 18.317 19.000 -0.119 0.000 0.822 148 A HN 0.489 nan 8.150 nan 0.000 0.444 149 L N -0.545 120.553 121.223 -0.207 0.000 2.042 149 L HA -0.201 4.117 4.340 -0.038 0.000 0.210 149 L C 3.003 179.800 176.870 -0.123 0.000 1.076 149 L CA 1.688 56.392 54.840 -0.226 0.000 0.749 149 L CB -0.414 41.429 42.059 -0.360 0.000 0.893 149 L HN 0.565 nan 8.230 nan 0.000 0.432 150 S N -0.171 115.478 115.700 -0.085 0.000 2.370 150 S HA -0.226 4.221 4.470 -0.038 0.000 0.226 150 S C 1.993 176.598 174.600 0.009 0.000 1.033 150 S CA 1.510 59.705 58.200 -0.008 0.000 1.011 150 S CB -0.024 63.195 63.200 0.032 0.000 0.852 150 S HN 0.337 nan 8.310 nan 0.000 0.457 151 K N -0.102 120.295 120.400 -0.005 0.000 2.103 151 K HA 0.084 4.381 4.320 -0.038 0.000 0.204 151 K C 2.239 178.831 176.600 -0.014 0.000 1.052 151 K CA 1.538 57.826 56.287 0.002 0.000 0.945 151 K CB -0.175 32.328 32.500 0.004 0.000 0.722 151 K HN 0.451 nan 8.250 nan 0.000 0.443 152 M N -0.036 119.542 119.600 -0.038 0.000 2.357 152 M HA -0.025 4.432 4.480 -0.038 0.000 0.266 152 M C 1.279 177.555 176.300 -0.040 0.000 1.095 152 M CA 1.171 56.445 55.300 -0.043 0.000 1.156 152 M CB 0.446 33.005 32.600 -0.067 0.000 1.365 152 M HN -0.158 nan 8.290 nan 0.000 0.447 153 K N 0.006 120.377 120.400 -0.048 0.000 2.438 153 K HA 0.376 4.673 4.320 -0.038 0.000 0.206 153 K C 0.352 176.941 176.600 -0.018 0.000 1.081 153 K CA 0.458 56.721 56.287 -0.040 0.000 1.053 153 K CB 1.062 33.523 32.500 -0.066 0.000 0.908 153 K HN 0.374 nan 8.250 nan 0.000 0.556 154 G N 1.899 110.695 108.800 -0.007 0.000 2.758 154 G HA2 -0.216 3.721 3.960 -0.038 0.000 0.686 154 G HA3 -0.216 3.721 3.960 -0.038 0.000 0.686 154 G C -0.062 174.857 174.900 0.031 0.000 1.389 154 G CA -0.198 44.912 45.100 0.017 0.000 0.845 154 G HN 0.038 nan 8.290 nan 0.000 0.572 155 D N 0.750 121.188 120.400 0.063 0.000 2.178 155 D HA 0.038 4.655 4.640 -0.038 0.000 0.202 155 D C 2.787 179.125 176.300 0.063 0.000 0.974 155 D CA 2.547 56.600 54.000 0.088 0.000 0.841 155 D CB -0.146 40.740 40.800 0.143 0.000 0.953 155 D HN 0.905 nan 8.370 nan 0.000 0.478 156 K N 0.585 121.015 120.400 0.050 0.000 2.057 156 K HA -0.050 4.247 4.320 -0.038 0.000 0.206 156 K C 2.289 178.917 176.600 0.047 0.000 1.050 156 K CA 1.142 57.456 56.287 0.046 0.000 0.935 156 K CB -1.136 31.386 32.500 0.036 0.000 0.715 156 K HN 0.087 nan 8.250 nan 0.000 0.439 157 V N 1.004 120.940 119.914 0.036 0.000 2.295 157 V HA -0.224 3.874 4.120 -0.038 0.000 0.246 157 V C 2.928 179.058 176.094 0.060 0.000 1.049 157 V CA 2.020 64.342 62.300 0.036 0.000 1.024 157 V CB -0.758 31.065 31.823 0.000 0.000 0.648 157 V HN 0.685 nan 8.190 nan 0.000 0.447 158 A N -0.362 122.480 122.820 0.036 0.000 1.877 158 A HA -0.198 4.099 4.320 -0.038 0.000 0.216 158 A C 2.168 179.837 177.584 0.141 0.000 1.186 158 A CA 2.095 54.167 52.037 0.059 0.000 0.620 158 A CB -0.599 18.398 19.000 -0.005 0.000 0.822 158 A HN 0.458 nan 8.150 nan 0.000 0.443 159 L N 0.433 121.712 121.223 0.092 0.000 2.046 159 L HA -0.173 4.144 4.340 -0.038 0.000 0.208 159 L C 2.051 178.978 176.870 0.095 0.000 1.077 159 L CA 2.520 57.412 54.840 0.087 0.000 0.747 159 L CB -0.698 41.400 42.059 0.064 0.000 0.896 159 L HN 0.521 nan 8.230 nan 0.000 0.432 160 N N -1.423 117.337 118.700 0.101 0.000 2.120 160 N HA -0.295 4.422 4.740 -0.038 0.000 0.188 160 N C 1.681 177.270 175.510 0.131 0.000 1.024 160 N CA 1.694 54.800 53.050 0.095 0.000 0.852 160 N CB -0.459 38.079 38.487 0.086 0.000 1.003 160 N HN 0.534 nan 8.380 nan 0.000 0.424 161 W N 0.899 122.182 121.300 -0.028 0.000 2.355 161 W HA -0.034 4.601 4.660 -0.041 0.000 0.309 161 W C 1.794 178.285 176.519 -0.047 0.000 1.206 161 W CA 1.297 58.617 57.345 -0.041 0.000 1.284 161 W CB -0.524 28.901 29.460 -0.059 0.000 1.145 161 W HN 0.090 nan 8.180 nan 0.000 0.502 162 L N 0.470 121.739 121.223 0.076 0.000 2.046 162 L HA -0.234 4.083 4.340 -0.038 0.000 0.208 162 L C 2.532 179.321 176.870 -0.136 0.000 1.077 162 L CA 1.667 56.459 54.840 -0.079 0.000 0.747 162 L CB -0.864 41.252 42.059 0.095 0.000 0.896 162 L HN -0.087 nan 8.230 nan 0.000 0.432 163 K N -0.065 120.302 120.400 -0.055 0.000 2.057 163 K HA -0.124 4.173 4.320 -0.038 0.000 0.207 163 K C 2.153 178.694 176.600 -0.098 0.000 1.049 163 K CA 1.329 57.584 56.287 -0.054 0.000 0.931 163 K CB -0.536 31.958 32.500 -0.009 0.000 0.714 163 K HN 0.405 nan 8.250 nan 0.000 0.440 164 G N 1.512 110.242 108.800 -0.116 0.000 2.442 164 G HA2 -0.225 3.712 3.960 -0.038 0.000 0.219 164 G HA3 -0.225 3.712 3.960 -0.038 0.000 0.219 164 G C 1.495 176.248 174.900 -0.245 0.000 1.141 164 G CA 0.598 45.616 45.100 -0.137 0.000 0.763 164 G HN 0.091 nan 8.290 nan 0.000 0.554 165 L N -0.145 120.801 121.223 -0.460 0.000 2.056 165 L HA -0.009 4.309 4.340 -0.038 0.000 0.207 165 L C 2.771 179.345 176.870 -0.493 0.000 1.078 165 L CA 1.367 55.779 54.840 -0.714 0.000 0.749 165 L CB -0.321 40.990 42.059 -1.245 0.000 0.901 165 L HN 0.160 nan 8.230 nan 0.000 0.433 166 K N 0.741 120.961 120.400 -0.300 0.000 2.044 166 K HA -0.257 4.040 4.320 -0.038 0.000 0.210 166 K C 2.032 178.603 176.600 -0.049 0.000 1.049 166 K CA 1.770 58.001 56.287 -0.093 0.000 0.927 166 K CB -0.280 32.186 32.500 -0.057 0.000 0.713 166 K HN 0.242 nan 8.250 nan 0.000 0.443 167 E N -0.496 119.666 120.200 -0.064 0.000 2.072 167 E HA -0.148 4.180 4.350 -0.038 0.000 0.191 167 E C 0.984 177.576 176.600 -0.013 0.000 0.985 167 E CA 1.154 57.536 56.400 -0.029 0.000 0.801 167 E CB 0.059 29.744 29.700 -0.025 0.000 0.750 167 E HN 0.390 nan 8.360 nan 0.000 0.452 168 N N -0.501 118.184 118.700 -0.025 0.000 2.332 168 N HA 0.065 4.782 4.740 -0.038 0.000 0.190 168 N C 0.545 176.094 175.510 0.065 0.000 1.117 168 N CA 0.419 53.484 53.050 0.025 0.000 0.883 168 N CB 0.838 39.353 38.487 0.047 0.000 1.089 168 N HN -0.012 nan 8.380 nan 0.000 0.480 169 G N 0.787 109.611 108.800 0.039 0.000 2.476 169 G HA2 0.352 4.289 3.960 -0.038 0.000 0.286 169 G HA3 0.352 4.289 3.960 -0.038 0.000 0.286 169 G C -0.394 174.671 174.900 0.275 0.000 1.177 169 G CA -0.302 44.913 45.100 0.192 0.000 0.870 169 G HN -0.025 nan 8.290 nan 0.000 0.528 170 K N 0.469 120.985 120.400 0.193 0.000 2.263 170 K HA 0.276 4.573 4.320 -0.038 0.000 0.272 170 K C -0.684 175.606 176.600 -0.516 0.000 1.033 170 K CA -0.594 55.613 56.287 -0.134 0.000 0.884 170 K CB 1.851 34.289 32.500 -0.104 0.000 1.107 170 K HN 0.289 nan 8.250 nan 0.000 0.460 171 L N 4.416 125.195 121.223 -0.740 0.000 2.290 171 L HA 0.284 4.601 4.340 -0.038 0.000 0.284 171 L C -1.389 174.923 176.870 -0.930 0.000 1.078 171 L CA 0.151 54.354 54.840 -1.062 0.000 0.815 171 L CB 0.044 41.625 42.059 -0.797 0.000 1.162 171 L HN 0.409 nan 8.230 nan 0.000 0.435 172 Y N 3.299 123.335 120.300 -0.440 0.000 2.509 172 Y HA 0.587 5.113 4.550 -0.040 0.000 0.341 172 Y C 1.030 176.775 175.900 -0.258 0.000 1.038 172 Y CA -0.229 57.708 58.100 -0.272 0.000 1.089 172 Y CB 1.876 40.211 38.460 -0.208 0.000 1.241 172 Y HN 0.687 nan 8.280 nan 0.000 0.468 173 A N 1.494 124.297 122.820 -0.028 0.000 1.968 173 A HA 0.313 4.610 4.320 -0.038 0.000 0.217 173 A C 1.132 178.673 177.584 -0.071 0.000 1.169 173 A CA 1.833 53.827 52.037 -0.072 0.000 0.638 173 A CB -0.472 18.501 19.000 -0.045 0.000 0.812 173 A HN 0.696 nan 8.150 nan 0.000 0.446 174 K N -1.321 119.039 120.400 -0.067 0.000 2.533 174 K HA 0.518 4.815 4.320 -0.038 0.000 0.272 174 K C 0.118 176.596 176.600 -0.203 0.000 0.985 174 K CA -0.007 56.213 56.287 -0.111 0.000 0.876 174 K CB -0.173 32.280 32.500 -0.078 0.000 1.452 174 K HN 0.212 nan 8.250 nan 0.000 0.439 175 N N 0.323 118.807 118.700 -0.360 0.000 2.104 175 N HA -0.214 4.504 4.740 -0.038 0.000 0.190 175 N C 1.914 177.045 175.510 -0.632 0.000 1.024 175 N CA 2.271 54.949 53.050 -0.619 0.000 0.853 175 N CB 0.122 37.883 38.487 -1.210 0.000 1.008 175 N HN 0.728 nan 8.380 nan 0.000 0.424 176 S N -0.009 115.353 115.700 -0.564 0.000 2.402 176 S HA -0.061 4.387 4.470 -0.038 0.000 0.229 176 S C 2.013 176.507 174.600 -0.176 0.000 1.021 176 S CA 0.768 58.822 58.200 -0.244 0.000 0.974 176 S CB -0.567 62.618 63.200 -0.024 0.000 0.800 176 S HN 0.052 nan 8.310 nan 0.000 0.484 177 V N 2.455 122.263 119.914 -0.177 0.000 2.358 177 V HA -0.053 4.045 4.120 -0.038 0.000 0.246 177 V C 3.132 179.016 176.094 -0.350 0.000 1.047 177 V CA 1.458 63.658 62.300 -0.167 0.000 1.035 177 V CB -1.494 30.287 31.823 -0.070 0.000 0.658 177 V HN 0.651 nan 8.190 nan 0.000 0.452 178 A N 0.100 122.684 122.820 -0.394 0.000 1.883 178 A HA -0.224 4.073 4.320 -0.038 0.000 0.217 178 A C 2.176 179.509 177.584 -0.419 0.000 1.186 178 A CA 2.208 53.894 52.037 -0.585 0.000 0.624 178 A CB -0.633 18.191 19.000 -0.293 0.000 0.822 178 A HN 0.442 nan 8.150 nan 0.000 0.444 179 L N -0.766 120.302 121.223 -0.257 0.000 2.046 179 L HA -0.165 4.152 4.340 -0.038 0.000 0.208 179 L C 2.368 179.159 176.870 -0.132 0.000 1.077 179 L CA 2.443 57.200 54.840 -0.138 0.000 0.747 179 L CB -0.848 41.176 42.059 -0.059 0.000 0.896 179 L HN 0.361 nan 8.230 nan 0.000 0.432 180 Q N -0.232 119.475 119.800 -0.156 0.000 2.084 180 Q HA -0.078 4.240 4.340 -0.038 0.000 0.202 180 Q C 2.303 178.221 176.000 -0.137 0.000 0.978 180 Q CA 2.004 57.737 55.803 -0.117 0.000 0.844 180 Q CB -0.698 27.983 28.738 -0.095 0.000 0.898 180 Q HN 0.645 nan 8.270 nan 0.000 0.426 181 A N -0.603 122.066 122.820 -0.252 0.000 1.972 181 A HA -0.142 4.155 4.320 -0.038 0.000 0.219 181 A C 2.249 179.750 177.584 -0.138 0.000 1.169 181 A CA 1.581 53.473 52.037 -0.242 0.000 0.635 181 A CB -0.625 18.017 19.000 -0.597 0.000 0.810 181 A HN 0.242 nan 8.150 nan 0.000 0.446 182 V N -0.152 119.678 119.914 -0.140 0.000 2.379 182 V HA -0.148 3.949 4.120 -0.038 0.000 0.245 182 V C 2.536 178.628 176.094 -0.004 0.000 1.044 182 V CA 1.887 64.163 62.300 -0.041 0.000 1.036 182 V CB -0.587 31.222 31.823 -0.024 0.000 0.664 182 V HN 0.471 nan 8.190 nan 0.000 0.453 183 E N 0.546 120.737 120.200 -0.015 0.000 2.110 183 E HA -0.147 4.180 4.350 -0.038 0.000 0.193 183 E C 1.871 178.473 176.600 0.003 0.000 0.988 183 E CA 0.890 57.293 56.400 0.005 0.000 0.804 183 E CB -0.340 29.355 29.700 -0.008 0.000 0.745 183 E HN 0.536 nan 8.360 nan 0.000 0.458 184 N N -0.465 118.227 118.700 -0.012 0.000 2.467 184 N HA -0.010 4.708 4.740 -0.038 0.000 0.184 184 N C 1.029 176.544 175.510 0.009 0.000 1.106 184 N CA 0.943 53.990 53.050 -0.005 0.000 0.892 184 N CB 0.648 39.127 38.487 -0.013 0.000 0.969 184 N HN 0.269 nan 8.380 nan 0.000 0.454 185 G N 0.637 109.447 108.800 0.016 0.000 2.159 185 G HA2 -0.312 3.626 3.960 -0.038 0.000 0.256 185 G HA3 -0.312 3.626 3.960 -0.038 0.000 0.256 185 G C 0.848 175.771 174.900 0.039 0.000 0.977 185 G CA 0.480 45.597 45.100 0.030 0.000 0.652 185 G HN 0.424 nan 8.290 nan 0.000 0.531 186 E N -1.170 119.054 120.200 0.039 0.000 2.107 186 E HA 0.282 4.609 4.350 -0.038 0.000 0.191 186 E C 0.854 177.517 176.600 0.105 0.000 0.982 186 E CA 1.216 57.657 56.400 0.069 0.000 0.809 186 E CB 0.518 30.269 29.700 0.085 0.000 0.756 186 E HN 0.487 nan 8.360 nan 0.000 0.459 187 V N 0.710 120.683 119.914 0.098 0.000 2.888 187 V HA 0.159 4.256 4.120 -0.038 0.000 0.309 187 V C -2.264 173.901 176.094 0.119 0.000 1.114 187 V CA -1.762 60.620 62.300 0.138 0.000 0.940 187 V CB 2.330 34.285 31.823 0.220 0.000 1.021 187 V HN -0.098 nan 8.190 nan 0.000 0.426 188 P HA 0.257 nan 4.420 nan 0.000 0.231 188 P C -0.048 177.385 177.300 0.222 0.000 1.168 188 P CA 0.836 64.041 63.100 0.175 0.000 0.779 188 P CB 0.471 32.279 31.700 0.180 0.000 0.844 189 A N -1.233 121.718 122.820 0.218 0.000 2.610 189 A HA 0.762 5.059 4.320 -0.038 0.000 0.291 189 A C -1.669 175.963 177.584 0.080 0.000 1.086 189 A CA -0.176 51.960 52.037 0.165 0.000 0.677 189 A CB 1.336 20.462 19.000 0.211 0.000 1.278 189 A HN 0.129 nan 8.150 nan 0.000 0.414 190 A N 0.139 122.950 122.820 -0.015 0.000 2.606 190 A HA 0.728 5.025 4.320 -0.038 0.000 0.293 190 A C -1.493 176.028 177.584 -0.105 0.000 1.082 190 A CA -0.534 51.485 52.037 -0.031 0.000 0.685 190 A CB 0.821 19.799 19.000 -0.037 0.000 1.284 190 A HN 1.100 nan 8.150 nan 0.000 0.408 191 L N 2.267 123.460 121.223 -0.051 0.000 2.260 191 L HA 0.674 4.991 4.340 -0.038 0.000 0.289 191 L C -0.010 176.859 176.870 -0.001 0.000 1.057 191 L CA -0.188 54.628 54.840 -0.041 0.000 0.811 191 L CB 0.223 42.323 42.059 0.067 0.000 1.184 191 L HN 0.772 nan 8.230 nan 0.000 0.429 192 I N -0.345 120.198 120.570 -0.044 0.000 3.509 192 I HA 0.569 4.716 4.170 -0.038 0.000 0.311 192 I C -1.443 174.666 176.117 -0.012 0.000 1.178 192 I CA -1.209 60.063 61.300 -0.047 0.000 0.963 192 I CB 1.806 39.746 38.000 -0.100 0.000 1.352 192 I HN 0.137 nan 8.210 nan 0.000 0.482 193 L N 2.855 124.092 121.223 0.022 0.000 2.325 193 L HA 0.386 4.704 4.340 -0.038 0.000 0.279 193 L C 1.575 178.458 176.870 0.021 0.000 1.054 193 L CA -0.190 54.664 54.840 0.024 0.000 0.804 193 L CB 0.950 42.972 42.059 -0.061 0.000 1.200 193 L HN 0.803 nan 8.230 nan 0.000 0.436 194 N N 2.513 121.292 118.700 0.130 0.000 2.061 194 N HA -0.329 4.389 4.740 -0.038 0.000 0.193 194 N C 1.680 177.417 175.510 0.378 0.000 1.030 194 N CA 2.617 55.869 53.050 0.338 0.000 0.856 194 N CB -0.646 38.199 38.487 0.597 0.000 1.023 194 N HN 0.791 nan 8.380 nan 0.000 0.424 195 Y N -0.779 119.633 120.300 0.187 0.000 2.352 195 Y HA 0.004 4.532 4.550 -0.036 0.000 0.292 195 Y C 2.035 177.909 175.900 -0.043 0.000 1.136 195 Y CA 0.457 58.548 58.100 -0.015 0.000 1.227 195 Y CB -1.044 37.242 38.460 -0.290 0.000 0.991 195 Y HN -0.128 nan 8.280 nan 0.000 0.545 196 Y N -0.864 119.292 120.300 -0.239 0.000 2.165 196 Y HA -0.255 4.272 4.550 -0.038 0.000 0.286 196 Y C 2.398 178.315 175.900 0.029 0.000 1.155 196 Y CA 1.664 59.711 58.100 -0.087 0.000 1.164 196 Y CB -0.957 37.402 38.460 -0.169 0.000 0.978 196 Y HN 0.368 nan 8.280 nan 0.000 0.513 197 W N -0.814 120.510 121.300 0.040 0.000 2.409 197 W HA -0.201 4.438 4.660 -0.034 0.000 0.299 197 W C 1.730 178.195 176.519 -0.091 0.000 1.203 197 W CA 1.375 58.675 57.345 -0.075 0.000 1.298 197 W CB -0.681 28.664 29.460 -0.192 0.000 1.127 197 W HN 0.060 nan 8.180 nan 0.000 0.528 198 Y N 0.772 121.226 120.300 0.256 0.000 2.274 198 Y HA -0.207 4.321 4.550 -0.036 0.000 0.290 198 Y C 2.242 178.179 175.900 0.061 0.000 1.145 198 Y CA 2.181 60.363 58.100 0.137 0.000 1.203 198 Y CB -1.096 37.508 38.460 0.240 0.000 0.984 198 Y HN 0.100 nan 8.280 nan 0.000 0.533 199 N N -0.337 118.469 118.700 0.176 0.000 2.084 199 N HA -0.195 4.522 4.740 -0.038 0.000 0.190 199 N C 1.704 177.216 175.510 0.002 0.000 1.030 199 N CA 1.018 54.163 53.050 0.158 0.000 0.849 199 N CB -0.296 38.248 38.487 0.095 0.000 1.012 199 N HN 0.158 nan 8.380 nan 0.000 0.423 200 L N 1.237 122.376 121.223 -0.140 0.000 2.056 200 L HA -0.038 4.279 4.340 -0.038 0.000 0.207 200 L C 2.163 178.830 176.870 -0.337 0.000 1.078 200 L CA 1.374 56.076 54.840 -0.229 0.000 0.749 200 L CB -0.621 41.264 42.059 -0.292 0.000 0.901 200 L HN 0.075 nan 8.230 nan 0.000 0.433 201 A N -0.412 122.054 122.820 -0.590 0.000 1.898 201 A HA -0.142 4.156 4.320 -0.038 0.000 0.216 201 A C 2.556 179.985 177.584 -0.259 0.000 1.181 201 A CA 2.264 53.942 52.037 -0.598 0.000 0.620 201 A CB -0.928 17.407 19.000 -1.109 0.000 0.819 201 A HN 0.422 nan 8.150 nan 0.000 0.442 202 K N 0.443 120.764 120.400 -0.132 0.000 2.063 202 K HA -0.184 4.113 4.320 -0.038 0.000 0.208 202 K C 1.868 178.412 176.600 -0.094 0.000 1.048 202 K CA 2.073 58.310 56.287 -0.083 0.000 0.928 202 K CB -0.912 31.549 32.500 -0.065 0.000 0.713 202 K HN 0.831 nan 8.250 nan 0.000 0.442 203 E N -0.664 119.489 120.200 -0.078 0.000 2.150 203 E HA -0.188 4.139 4.350 -0.038 0.000 0.193 203 E C 1.500 178.056 176.600 -0.073 0.000 0.985 203 E CA 1.219 57.580 56.400 -0.064 0.000 0.814 203 E CB 0.210 29.884 29.700 -0.044 0.000 0.752 203 E HN 0.314 nan 8.360 nan 0.000 0.466 204 K N -0.531 119.807 120.400 -0.102 0.000 2.436 204 K HA 0.266 4.564 4.320 -0.038 0.000 0.198 204 K C -0.062 176.490 176.600 -0.080 0.000 1.174 204 K CA 0.798 57.032 56.287 -0.089 0.000 0.951 204 K CB 1.316 33.750 32.500 -0.110 0.000 1.040 204 K HN 0.217 nan 8.250 nan 0.000 0.536 205 G N 1.035 109.775 108.800 -0.100 0.000 3.322 205 G HA2 -0.201 3.736 3.960 -0.038 0.000 0.686 205 G HA3 -0.201 3.736 3.960 -0.038 0.000 0.686 205 G C 0.499 175.349 174.900 -0.082 0.000 1.015 205 G CA -0.023 45.033 45.100 -0.073 0.000 0.826 205 G HN 0.025 nan 8.290 nan 0.000 0.538 206 V N 2.289 122.159 119.914 -0.074 0.000 2.317 206 V HA -0.246 3.851 4.120 -0.038 0.000 0.251 206 V C 2.629 178.732 176.094 0.015 0.000 1.065 206 V CA 3.427 65.710 62.300 -0.027 0.000 1.049 206 V CB -0.266 31.607 31.823 0.084 0.000 0.651 206 V HN 1.086 nan 8.190 nan 0.000 0.450 207 E N -0.126 120.086 120.200 0.021 0.000 2.265 207 E HA -0.244 4.083 4.350 -0.038 0.000 0.196 207 E C 1.488 178.115 176.600 0.045 0.000 0.996 207 E CA 1.860 58.286 56.400 0.043 0.000 0.832 207 E CB -0.666 29.058 29.700 0.040 0.000 0.756 207 E HN 0.820 nan 8.360 nan 0.000 0.491 208 N N 0.382 119.091 118.700 0.016 0.000 2.336 208 N HA 0.167 4.885 4.740 -0.038 0.000 0.189 208 N C -0.510 175.007 175.510 0.012 0.000 1.113 208 N CA -0.047 53.010 53.050 0.012 0.000 0.858 208 N CB 0.320 38.800 38.487 -0.011 0.000 0.970 208 N HN 0.091 nan 8.380 nan 0.000 0.471 209 L N 0.681 121.917 121.223 0.022 0.000 2.317 209 L HA 0.332 4.650 4.340 -0.038 0.000 0.281 209 L C 1.106 178.048 176.870 0.121 0.000 1.024 209 L CA -0.777 54.087 54.840 0.040 0.000 0.810 209 L CB 1.685 43.751 42.059 0.013 0.000 1.240 209 L HN -0.030 nan 8.230 nan 0.000 0.427 210 K N 0.804 121.282 120.400 0.131 0.000 2.155 210 K HA -0.020 4.278 4.320 -0.038 0.000 0.203 210 K C 0.928 177.672 176.600 0.241 0.000 1.052 210 K CA 0.594 57.005 56.287 0.207 0.000 0.948 210 K CB 0.037 32.606 32.500 0.115 0.000 0.728 210 K HN 0.724 nan 8.250 nan 0.000 0.448 211 S N 1.136 116.921 115.700 0.142 0.000 2.610 211 S HA 0.456 4.903 4.470 -0.038 0.000 0.273 211 S C 0.108 174.672 174.600 -0.060 0.000 1.274 211 S CA -0.846 57.381 58.200 0.045 0.000 1.023 211 S CB 1.758 65.034 63.200 0.127 0.000 0.962 211 S HN -0.024 nan 8.310 nan 0.000 0.523 212 R N 0.585 120.725 120.500 -0.600 0.000 2.888 212 R HA 0.583 4.900 4.340 -0.038 0.000 0.264 212 R C -1.084 174.593 176.300 -1.038 0.000 1.045 212 R CA -0.868 54.691 56.100 -0.902 0.000 0.962 212 R CB 1.056 30.826 30.300 -0.883 0.000 1.210 212 R HN 0.730 nan 8.270 nan 0.000 0.479 213 L N 1.266 121.974 121.223 -0.857 0.000 2.329 213 L HA 0.461 4.778 4.340 -0.038 0.000 0.279 213 L C -0.967 175.885 176.870 -0.032 0.000 1.014 213 L CA -1.004 53.484 54.840 -0.587 0.000 0.814 213 L CB 1.438 43.008 42.059 -0.815 0.000 1.257 213 L HN 0.492 nan 8.230 nan 0.000 0.424 214 Y N 3.139 123.376 120.300 -0.104 0.000 2.328 214 Y HA 0.490 5.027 4.550 -0.022 0.000 0.333 214 Y C -1.040 174.701 175.900 -0.264 0.000 0.958 214 Y CA -0.910 57.175 58.100 -0.024 0.000 1.167 214 Y CB 0.939 39.398 38.460 -0.002 0.000 1.151 214 Y HN 0.263 nan 8.280 nan 0.000 0.470 215 F N 5.674 125.306 119.950 -0.530 0.000 2.404 215 F HA 0.277 4.781 4.527 -0.038 0.000 0.345 215 F C 0.996 176.322 175.800 -0.789 0.000 1.110 215 F CA -0.403 57.300 58.000 -0.496 0.000 1.130 215 F CB 1.204 40.044 39.000 -0.267 0.000 1.129 215 F HN 0.367 nan 8.300 nan 0.000 0.500 216 V N 2.585 122.282 119.914 -0.362 0.000 2.323 216 V HA -0.094 4.003 4.120 -0.038 0.000 0.244 216 V C 1.269 177.282 176.094 -0.134 0.000 1.041 216 V CA 1.049 63.218 62.300 -0.218 0.000 1.025 216 V CB -0.821 30.956 31.823 -0.077 0.000 0.656 216 V HN 0.894 nan 8.190 nan 0.000 0.451 217 R N -1.023 119.374 120.500 -0.172 0.000 3.983 217 R HA -0.255 4.062 4.340 -0.038 0.000 0.410 217 R C 0.748 176.812 176.300 -0.395 0.000 0.241 217 R CA 0.711 56.723 56.100 -0.147 0.000 1.310 217 R CB -1.549 28.755 30.300 0.006 0.000 1.082 217 R HN 0.907 nan 8.270 nan 0.000 0.524 218 H N 1.358 120.394 119.070 -0.056 0.000 2.580 218 H HA -0.248 4.285 4.556 -0.038 0.000 0.316 218 H C -0.184 175.119 175.328 -0.042 0.000 1.073 218 H CA 1.666 57.689 56.048 -0.043 0.000 1.135 218 H CB -2.075 27.673 29.762 -0.023 0.000 1.437 218 H HN 0.648 nan 8.280 nan 0.000 0.404 219 Q N -1.636 118.057 119.800 -0.178 0.000 2.480 219 Q HA -0.237 4.080 4.340 -0.038 0.000 0.265 219 Q C 0.021 175.909 176.000 -0.187 0.000 1.072 219 Q CA 1.515 57.230 55.803 -0.146 0.000 1.018 219 Q CB -1.149 27.549 28.738 -0.066 0.000 1.433 219 Q HN 0.820 nan 8.270 nan 0.000 0.513 220 D N -0.025 120.175 120.400 -0.333 0.000 2.382 220 D HA 0.047 4.664 4.640 -0.038 0.000 0.240 220 D C -1.246 174.933 176.300 -0.203 0.000 1.146 220 D CA -1.369 52.465 54.000 -0.276 0.000 0.897 220 D CB 0.869 41.445 40.800 -0.373 0.000 1.197 220 D HN -0.171 nan 8.370 nan 0.000 0.432 221 P HA -0.047 nan 4.420 nan 0.000 0.217 221 P C 1.007 178.176 177.300 -0.218 0.000 1.148 221 P CA 1.215 64.188 63.100 -0.212 0.000 0.828 221 P CB 0.093 31.624 31.700 -0.282 0.000 0.783 222 G N -0.814 107.865 108.800 -0.200 0.000 2.920 222 G HA2 0.064 4.001 3.960 -0.038 0.000 0.208 222 G HA3 0.064 4.001 3.960 -0.038 0.000 0.208 222 G C 1.242 176.067 174.900 -0.125 0.000 1.159 222 G CA 0.508 45.517 45.100 -0.152 0.000 0.784 222 G HN 0.334 nan 8.290 nan 0.000 0.535 223 A N 0.015 122.749 122.820 -0.144 0.000 2.275 223 A HA 0.445 4.742 4.320 -0.038 0.000 0.212 223 A C 0.899 178.422 177.584 -0.101 0.000 1.201 223 A CA -0.498 51.468 52.037 -0.119 0.000 0.843 223 A CB -0.102 18.800 19.000 -0.163 0.000 0.873 223 A HN 0.328 nan 8.150 nan 0.000 0.492 224 L N 1.220 122.382 121.223 -0.102 0.000 2.706 224 L HA 0.028 4.346 4.340 -0.038 0.000 0.282 224 L C -0.234 176.581 176.870 -0.092 0.000 1.219 224 L CA 0.858 55.647 54.840 -0.085 0.000 0.935 224 L CB 0.068 42.071 42.059 -0.094 0.000 1.204 224 L HN 0.089 nan 8.230 nan 0.000 0.491 225 V N 5.395 125.232 119.914 -0.128 0.000 2.435 225 V HA 0.443 4.540 4.120 -0.038 0.000 0.290 225 V C 0.321 176.153 176.094 -0.436 0.000 1.030 225 V CA -0.514 61.611 62.300 -0.291 0.000 0.881 225 V CB 1.698 33.295 31.823 -0.378 0.000 0.983 225 V HN 0.886 nan 8.190 nan 0.000 0.445 226 S N 3.908 119.392 115.700 -0.360 0.000 2.462 226 S HA 0.678 5.125 4.470 -0.038 0.000 0.294 226 S C -1.065 173.324 174.600 -0.352 0.000 1.144 226 S CA -0.322 57.720 58.200 -0.262 0.000 1.088 226 S CB 0.613 63.761 63.200 -0.088 0.000 1.009 226 S HN 0.523 nan 8.310 nan 0.000 0.484 227 Y N 0.974 121.260 120.300 -0.023 0.000 2.377 227 Y HA 0.447 4.975 4.550 -0.037 0.000 0.339 227 Y C 0.793 176.628 175.900 -0.108 0.000 1.011 227 Y CA -0.683 57.393 58.100 -0.040 0.000 1.093 227 Y CB 1.294 39.751 38.460 -0.005 0.000 1.201 227 Y HN 0.477 nan 8.280 nan 0.000 0.455 228 S N 1.074 116.780 115.700 0.010 0.000 2.646 228 S HA 0.881 5.328 4.470 -0.038 0.000 0.276 228 S C 0.216 174.790 174.600 -0.043 0.000 1.222 228 S CA -0.343 57.783 58.200 -0.124 0.000 1.014 228 S CB 1.590 64.661 63.200 -0.214 0.000 0.991 228 S HN 0.985 nan 8.310 nan 0.000 0.533 229 G N -0.563 108.190 108.800 -0.077 0.000 2.548 229 G HA2 0.702 4.639 3.960 -0.038 0.000 0.301 229 G HA3 0.702 4.639 3.960 -0.038 0.000 0.301 229 G C -1.992 173.043 174.900 0.225 0.000 1.349 229 G CA -0.111 45.082 45.100 0.155 0.000 0.792 229 G HN 0.996 nan 8.290 nan 0.000 0.481 230 A N -1.538 121.461 122.820 0.299 0.000 2.587 230 A HA 1.072 5.369 4.320 -0.038 0.000 0.293 230 A C -0.491 177.072 177.584 -0.036 0.000 1.087 230 A CA 0.195 52.386 52.037 0.257 0.000 0.692 230 A CB 1.495 20.648 19.000 0.255 0.000 1.291 230 A HN 2.488 nan 8.150 nan 0.000 0.407 231 A N 0.148 122.964 122.820 -0.007 0.000 2.539 231 A HA 0.742 5.039 4.320 -0.038 0.000 0.296 231 A C -1.211 176.429 177.584 0.093 0.000 1.073 231 A CA -0.481 51.508 52.037 -0.080 0.000 0.700 231 A CB 1.341 20.192 19.000 -0.248 0.000 1.296 231 A HN 1.467 nan 8.150 nan 0.000 0.405 232 V N 2.719 122.667 119.914 0.057 0.000 2.427 232 V HA 0.307 4.404 4.120 -0.038 0.000 0.286 232 V C -0.216 175.908 176.094 0.051 0.000 1.034 232 V CA -0.728 61.611 62.300 0.066 0.000 0.893 232 V CB 1.318 33.167 31.823 0.044 0.000 0.982 232 V HN 0.705 nan 8.190 nan 0.000 0.452 233 L N 4.810 126.056 121.223 0.039 0.000 2.367 233 L HA 0.262 4.580 4.340 -0.038 0.000 0.275 233 L C 1.657 178.529 176.870 0.004 0.000 1.129 233 L CA 0.467 55.314 54.840 0.012 0.000 0.839 233 L CB 0.522 42.556 42.059 -0.043 0.000 1.133 233 L HN 0.941 nan 8.230 nan 0.000 0.453 234 K N 3.523 123.927 120.400 0.008 0.000 2.209 234 K HA -0.054 4.244 4.320 -0.038 0.000 0.204 234 K C 1.730 178.329 176.600 -0.002 0.000 1.048 234 K CA 1.544 57.834 56.287 0.006 0.000 0.940 234 K CB -0.577 31.929 32.500 0.010 0.000 0.729 234 K HN 0.811 nan 8.250 nan 0.000 0.451 235 A N 0.667 123.480 122.820 -0.012 0.000 2.169 235 A HA 0.239 4.536 4.320 -0.038 0.000 0.212 235 A C 1.547 179.119 177.584 -0.020 0.000 1.153 235 A CA 0.735 52.762 52.037 -0.017 0.000 0.756 235 A CB -0.433 18.552 19.000 -0.025 0.000 0.813 235 A HN 0.495 nan 8.150 nan 0.000 0.471 236 S N -0.021 115.666 115.700 -0.022 0.000 2.546 236 S HA 0.334 4.781 4.470 -0.038 0.000 0.290 236 S C 1.103 175.698 174.600 -0.008 0.000 1.290 236 S CA 0.642 58.830 58.200 -0.020 0.000 1.069 236 S CB 0.632 63.825 63.200 -0.012 0.000 0.846 236 S HN 0.647 nan 8.310 nan 0.000 0.495 237 K N 3.626 124.022 120.400 -0.008 0.000 2.476 237 K HA 0.208 4.505 4.320 -0.038 0.000 0.196 237 K C 0.597 177.199 176.600 0.004 0.000 1.025 237 K CA 0.623 56.909 56.287 -0.001 0.000 1.138 237 K CB -0.913 31.586 32.500 -0.002 0.000 0.860 237 K HN 0.864 nan 8.250 nan 0.000 0.515 238 N N 0.510 119.214 118.700 0.006 0.000 2.672 238 N HA 0.003 4.720 4.740 -0.038 0.000 0.295 238 N C 0.481 176.007 175.510 0.025 0.000 1.924 238 N CA -0.278 52.782 53.050 0.016 0.000 0.851 238 N CB 0.354 38.849 38.487 0.015 0.000 1.281 238 N HN 0.117 nan 8.380 nan 0.000 0.494 239 Q N 0.376 120.190 119.800 0.023 0.000 2.077 239 Q HA -0.166 4.151 4.340 -0.038 0.000 0.206 239 Q C 1.983 178.010 176.000 0.044 0.000 0.989 239 Q CA 1.810 57.631 55.803 0.029 0.000 0.853 239 Q CB -0.295 28.456 28.738 0.021 0.000 0.907 239 Q HN 0.659 nan 8.270 nan 0.000 0.418 240 A N 1.220 124.066 122.820 0.044 0.000 1.865 240 A HA -0.220 4.078 4.320 -0.038 0.000 0.217 240 A C 1.995 179.632 177.584 0.088 0.000 1.191 240 A CA 1.720 53.791 52.037 0.056 0.000 0.623 240 A CB -0.526 18.501 19.000 0.045 0.000 0.826 240 A HN 0.413 nan 8.150 nan 0.000 0.444 241 E N -0.545 119.711 120.200 0.094 0.000 2.152 241 E HA -0.023 4.304 4.350 -0.038 0.000 0.192 241 E C 2.277 178.981 176.600 0.173 0.000 0.983 241 E CA 0.677 57.168 56.400 0.152 0.000 0.818 241 E CB -0.218 29.557 29.700 0.126 0.000 0.758 241 E HN 0.622 nan 8.360 nan 0.000 0.467 242 A N 1.371 124.256 122.820 0.108 0.000 1.873 242 A HA -0.194 4.103 4.320 -0.038 0.000 0.215 242 A C 2.124 179.786 177.584 0.130 0.000 1.186 242 A CA 1.033 53.131 52.037 0.103 0.000 0.616 242 A CB -0.243 18.795 19.000 0.063 0.000 0.823 242 A HN 0.093 nan 8.150 nan 0.000 0.442 243 Q N -0.524 119.337 119.800 0.102 0.000 2.124 243 Q HA -0.184 4.134 4.340 -0.038 0.000 0.202 243 Q C 2.458 178.529 176.000 0.118 0.000 0.977 243 Q CA 2.189 58.044 55.803 0.087 0.000 0.850 243 Q CB -0.573 28.201 28.738 0.060 0.000 0.901 243 Q HN 0.772 nan 8.270 nan 0.000 0.429 244 K N 0.666 121.172 120.400 0.177 0.000 2.097 244 K HA -0.138 4.159 4.320 -0.038 0.000 0.206 244 K C 1.704 178.501 176.600 0.328 0.000 1.049 244 K CA 1.299 57.745 56.287 0.265 0.000 0.933 244 K CB -1.046 31.651 32.500 0.327 0.000 0.717 244 K HN 0.186 nan 8.250 nan 0.000 0.442 245 F N 1.251 121.182 119.950 -0.033 0.000 2.075 245 F HA -0.131 4.373 4.527 -0.038 0.000 0.297 245 F C 2.218 177.930 175.800 -0.146 0.000 1.113 245 F CA 1.608 59.285 58.000 -0.538 0.000 1.218 245 F CB -0.379 38.181 39.000 -0.732 0.000 0.984 245 F HN -0.038 nan 8.300 nan 0.000 0.472 246 V N 0.743 120.590 119.914 -0.113 0.000 2.332 246 V HA -0.324 3.773 4.120 -0.038 0.000 0.248 246 V C 2.155 178.183 176.094 -0.110 0.000 1.055 246 V CA 2.247 64.457 62.300 -0.149 0.000 1.038 246 V CB -0.804 31.008 31.823 -0.017 0.000 0.651 246 V HN 0.299 nan 8.190 nan 0.000 0.450 247 D N -0.451 119.945 120.400 -0.008 0.000 2.117 247 D HA -0.191 4.426 4.640 -0.038 0.000 0.197 247 D C 1.892 178.210 176.300 0.030 0.000 0.987 247 D CA 1.292 55.303 54.000 0.019 0.000 0.829 247 D CB -0.421 40.423 40.800 0.073 0.000 0.961 247 D HN 0.462 nan 8.370 nan 0.000 0.460 248 F N 1.523 121.444 119.950 -0.049 0.000 2.126 248 F HA -0.158 4.346 4.527 -0.037 0.000 0.299 248 F C 2.092 177.808 175.800 -0.141 0.000 1.096 248 F CA 1.143 59.127 58.000 -0.026 0.000 1.255 248 F CB -0.315 38.767 39.000 0.138 0.000 0.997 248 F HN -0.108 nan 8.300 nan 0.000 0.479 249 L N -0.244 120.746 121.223 -0.388 0.000 2.131 249 L HA -0.156 4.161 4.340 -0.038 0.000 0.210 249 L C 2.587 179.280 176.870 -0.295 0.000 1.092 249 L CA 1.103 55.688 54.840 -0.425 0.000 0.759 249 L CB -1.060 40.774 42.059 -0.375 0.000 0.903 249 L HN 0.240 nan 8.230 nan 0.000 0.435 250 A N -0.499 122.195 122.820 -0.211 0.000 2.208 250 A HA 0.020 4.317 4.320 -0.038 0.000 0.209 250 A C 1.379 178.870 177.584 -0.155 0.000 1.161 250 A CA 0.518 52.467 52.037 -0.147 0.000 0.782 250 A CB -0.351 18.592 19.000 -0.096 0.000 0.816 250 A HN 0.441 nan 8.150 nan 0.000 0.477 251 S N -0.999 114.570 115.700 -0.220 0.000 2.632 251 S HA 0.287 4.734 4.470 -0.038 0.000 0.267 251 S C 0.893 175.374 174.600 -0.199 0.000 1.276 251 S CA 0.076 58.169 58.200 -0.178 0.000 0.998 251 S CB 1.285 64.394 63.200 -0.151 0.000 0.953 251 S HN 0.348 nan 8.310 nan 0.000 0.547 252 K N 1.192 121.523 120.400 -0.116 0.000 2.074 252 K HA -0.145 4.152 4.320 -0.038 0.000 0.209 252 K C 1.991 178.522 176.600 -0.115 0.000 1.048 252 K CA 1.629 57.862 56.287 -0.090 0.000 0.926 252 K CB -0.207 32.267 32.500 -0.043 0.000 0.713 252 K HN 0.656 nan 8.250 nan 0.000 0.444 253 K N -0.948 119.374 120.400 -0.131 0.000 2.103 253 K HA -0.051 4.246 4.320 -0.038 0.000 0.204 253 K C 2.134 178.556 176.600 -0.297 0.000 1.052 253 K CA 1.141 57.366 56.287 -0.104 0.000 0.945 253 K CB -0.078 32.468 32.500 0.076 0.000 0.722 253 K HN 0.325 nan 8.250 nan 0.000 0.443 254 G N 1.084 109.431 108.800 -0.755 0.000 2.402 254 G HA2 -0.237 3.701 3.960 -0.038 0.000 0.216 254 G HA3 -0.237 3.701 3.960 -0.038 0.000 0.216 254 G C 1.402 176.079 174.900 -0.372 0.000 1.162 254 G CA 0.295 44.800 45.100 -0.992 0.000 0.777 254 G HN 0.186 nan 8.290 nan 0.000 0.539 255 Q N 0.274 119.913 119.800 -0.268 0.000 2.119 255 Q HA -0.075 4.242 4.340 -0.038 0.000 0.201 255 Q C 2.424 178.378 176.000 -0.076 0.000 0.972 255 Q CA 1.184 56.906 55.803 -0.136 0.000 0.847 255 Q CB -0.178 28.494 28.738 -0.110 0.000 0.903 255 Q HN 0.629 nan 8.270 nan 0.000 0.433 256 E N 0.700 120.858 120.200 -0.071 0.000 2.077 256 E HA -0.155 4.172 4.350 -0.038 0.000 0.193 256 E C 1.942 178.548 176.600 0.009 0.000 0.989 256 E CA 1.003 57.390 56.400 -0.021 0.000 0.800 256 E CB -0.089 29.605 29.700 -0.010 0.000 0.746 256 E HN 0.328 nan 8.360 nan 0.000 0.452 257 A N 1.598 124.426 122.820 0.013 0.000 1.933 257 A HA -0.159 4.139 4.320 -0.038 0.000 0.218 257 A C 2.130 179.754 177.584 0.066 0.000 1.175 257 A CA 0.878 52.955 52.037 0.067 0.000 0.628 257 A CB -0.524 18.557 19.000 0.135 0.000 0.814 257 A HN 0.264 nan 8.150 nan 0.000 0.444 258 L N 0.862 122.105 121.223 0.034 0.000 2.027 258 L HA -0.114 4.203 4.340 -0.038 0.000 0.206 258 L C 2.508 179.397 176.870 0.031 0.000 1.074 258 L CA 2.823 57.689 54.840 0.042 0.000 0.745 258 L CB -0.916 41.156 42.059 0.022 0.000 0.898 258 L HN 0.441 nan 8.230 nan 0.000 0.433 259 V N -2.300 117.629 119.914 0.024 0.000 2.970 259 V HA 0.033 4.130 4.120 -0.038 0.000 0.260 259 V C 2.620 178.827 176.094 0.189 0.000 1.100 259 V CA 1.098 63.426 62.300 0.048 0.000 1.122 259 V CB -1.372 30.465 31.823 0.024 0.000 0.721 259 V HN 0.386 nan 8.190 nan 0.000 0.483 260 A N 0.835 123.740 122.820 0.141 0.000 1.898 260 A HA 0.216 4.513 4.320 -0.038 0.000 0.216 260 A C 2.405 180.122 177.584 0.223 0.000 1.181 260 A CA 1.926 54.053 52.037 0.149 0.000 0.620 260 A CB -0.807 18.239 19.000 0.076 0.000 0.819 260 A HN 0.924 nan 8.150 nan 0.000 0.442 261 A N -1.706 121.213 122.820 0.165 0.000 2.072 261 A HA 0.340 4.637 4.320 -0.038 0.000 0.216 261 A C 1.228 178.865 177.584 0.090 0.000 1.156 261 A CA 0.887 53.007 52.037 0.138 0.000 0.701 261 A CB -0.016 19.047 19.000 0.104 0.000 0.816 261 A HN 0.463 nan 8.150 nan 0.000 0.458 262 R N -2.074 118.415 120.500 -0.018 0.000 2.594 262 R HA 0.491 4.808 4.340 -0.038 0.000 0.265 262 R C -1.046 174.892 176.300 -0.605 0.000 1.070 262 R CA 0.006 55.911 56.100 -0.326 0.000 0.909 262 R CB 1.283 31.407 30.300 -0.293 0.000 1.243 262 R HN 0.091 nan 8.270 nan 0.000 0.455 263 A N 3.887 126.131 122.820 -0.961 0.000 2.916 263 A HA 0.173 4.470 4.320 -0.038 0.000 0.254 263 A C -0.258 176.991 177.584 -0.559 0.000 1.544 263 A CA -0.104 51.320 52.037 -1.022 0.000 1.224 263 A CB -0.333 18.028 19.000 -1.066 0.000 1.012 263 A HN 0.652 nan 8.150 nan 0.000 0.636 264 E N -0.354 119.588 120.200 -0.429 0.000 2.283 264 E HA 0.321 4.648 4.350 -0.038 0.000 0.267 264 E C -1.277 175.148 176.600 -0.291 0.000 1.045 264 E CA -0.690 55.541 56.400 -0.280 0.000 0.884 264 E CB 0.734 30.333 29.700 -0.169 0.000 1.106 264 E HN 0.506 nan 8.360 nan 0.000 0.408 265 Y N 1.959 122.215 120.300 -0.074 0.000 2.436 265 Y HA 0.113 4.639 4.550 -0.039 0.000 0.336 265 Y C -1.757 174.117 175.900 -0.044 0.000 1.049 265 Y CA -2.027 56.053 58.100 -0.033 0.000 1.294 265 Y CB 0.141 38.636 38.460 0.058 0.000 1.179 265 Y HN 0.249 nan 8.280 nan 0.000 0.520 266 P HA 0.059 nan 4.420 nan 0.000 0.271 266 P C 0.112 177.417 177.300 0.008 0.000 1.218 266 P CA 0.032 63.140 63.100 0.012 0.000 0.780 266 P CB 1.339 33.038 31.700 -0.002 0.000 0.901 267 L N 0.351 121.540 121.223 -0.056 0.000 2.590 267 L HA 0.190 4.507 4.340 -0.038 0.000 0.227 267 L C 1.458 178.282 176.870 -0.078 0.000 1.099 267 L CA 0.050 54.812 54.840 -0.131 0.000 0.872 267 L CB -0.245 41.697 42.059 -0.194 0.000 1.088 267 L HN 0.296 nan 8.230 nan 0.000 0.479 268 R N 0.525 120.994 120.500 -0.050 0.000 2.623 268 R HA 0.113 4.430 4.340 -0.038 0.000 0.271 268 R C 1.088 177.386 176.300 -0.003 0.000 1.043 268 R CA 0.323 56.403 56.100 -0.033 0.000 1.083 268 R CB 0.829 31.104 30.300 -0.041 0.000 0.974 268 R HN 0.083 nan 8.270 nan 0.000 0.436 269 A N 2.337 125.159 122.820 0.004 0.000 2.208 269 A HA -0.083 4.214 4.320 -0.038 0.000 0.209 269 A C 0.705 178.300 177.584 0.018 0.000 1.161 269 A CA 0.898 52.950 52.037 0.024 0.000 0.782 269 A CB 0.015 19.029 19.000 0.024 0.000 0.816 269 A HN 0.804 nan 8.150 nan 0.000 0.477 270 D N -0.942 119.461 120.400 0.006 0.000 2.462 270 D HA 0.240 4.857 4.640 -0.038 0.000 0.221 270 D C -0.304 175.996 176.300 0.001 0.000 1.173 270 D CA -0.099 53.904 54.000 0.003 0.000 0.831 270 D CB -0.158 40.641 40.800 -0.003 0.000 1.001 270 D HN 0.041 nan 8.370 nan 0.000 0.499 271 V N 0.559 120.475 119.914 0.003 0.000 2.604 271 V HA 0.434 4.531 4.120 -0.038 0.000 0.305 271 V C -0.240 175.861 176.094 0.011 0.000 1.043 271 V CA -0.942 61.357 62.300 -0.000 0.000 0.888 271 V CB 2.363 34.177 31.823 -0.015 0.000 0.995 271 V HN -0.061 nan 8.190 nan 0.000 0.429 272 V N 3.165 123.085 119.914 0.010 0.000 2.555 272 V HA 0.459 4.556 4.120 -0.038 0.000 0.302 272 V C 0.302 176.403 176.094 0.011 0.000 1.038 272 V CA -0.351 61.958 62.300 0.014 0.000 0.887 272 V CB 2.241 34.073 31.823 0.015 0.000 0.991 272 V HN 0.918 nan 8.190 nan 0.000 0.434 273 S N 6.119 121.823 115.700 0.007 0.000 2.523 273 S HA 0.325 4.772 4.470 -0.038 0.000 0.275 273 S C -1.245 173.382 174.600 0.045 0.000 1.281 273 S CA -1.112 57.105 58.200 0.028 0.000 1.050 273 S CB 1.184 64.368 63.200 -0.027 0.000 0.937 273 S HN 0.661 nan 8.310 nan 0.000 0.492 274 P HA 0.030 nan 4.420 nan 0.000 0.234 274 P C 0.465 177.682 177.300 -0.140 0.000 1.167 274 P CA 0.780 63.841 63.100 -0.066 0.000 0.763 274 P CB -0.098 31.514 31.700 -0.147 0.000 0.835 275 F N -0.669 119.253 119.950 -0.048 0.000 2.789 275 F HA 0.163 4.666 4.527 -0.039 0.000 0.300 275 F C 0.939 176.767 175.800 0.046 0.000 1.132 275 F CA 0.197 58.191 58.000 -0.010 0.000 1.404 275 F CB -0.657 38.297 39.000 -0.077 0.000 1.114 275 F HN -0.085 nan 8.300 nan 0.000 0.584 276 N N 0.928 119.709 118.700 0.135 0.000 2.815 276 N HA -0.192 4.526 4.740 -0.038 0.000 0.248 276 N C -0.587 174.977 175.510 0.091 0.000 1.110 276 N CA 0.151 53.280 53.050 0.132 0.000 0.699 276 N CB -1.502 37.103 38.487 0.196 0.000 1.040 276 N HN 0.174 nan 8.380 nan 0.000 0.555 277 L N 0.524 121.657 121.223 -0.150 0.000 2.456 277 L HA 0.139 4.456 4.340 -0.038 0.000 0.272 277 L C 1.269 178.124 176.870 -0.025 0.000 1.189 277 L CA -0.129 54.514 54.840 -0.329 0.000 0.846 277 L CB 0.304 41.956 42.059 -0.679 0.000 1.111 277 L HN 0.237 nan 8.230 nan 0.000 0.475 278 E N 2.862 123.105 120.200 0.071 0.000 2.438 278 E HA 0.053 4.380 4.350 -0.038 0.000 0.261 278 E C -2.173 174.508 176.600 0.136 0.000 1.103 278 E CA -1.317 55.118 56.400 0.058 0.000 0.959 278 E CB 0.025 29.675 29.700 -0.084 0.000 0.958 278 E HN 0.355 nan 8.360 nan 0.000 0.447 279 P HA -0.144 nan 4.420 nan 0.000 0.264 279 P C -0.240 177.091 177.300 0.052 0.000 1.183 279 P CA 0.399 63.553 63.100 0.090 0.000 0.763 279 P CB 0.261 31.984 31.700 0.038 0.000 0.807 280 Y N 3.825 124.134 120.300 0.015 0.000 2.096 280 Y HA -0.386 4.142 4.550 -0.037 0.000 0.278 280 Y C 2.510 178.329 175.900 -0.135 0.000 1.192 280 Y CA 3.203 61.239 58.100 -0.107 0.000 1.143 280 Y CB -1.128 37.330 38.460 -0.004 0.000 0.963 280 Y HN 0.458 nan 8.280 nan 0.000 0.505 281 E N 0.892 120.953 120.200 -0.231 0.000 2.204 281 E HA -0.174 4.153 4.350 -0.038 0.000 0.195 281 E C 1.852 178.274 176.600 -0.296 0.000 0.990 281 E CA 1.640 57.859 56.400 -0.302 0.000 0.821 281 E CB -0.699 28.958 29.700 -0.072 0.000 0.750 281 E HN 0.477 nan 8.360 nan 0.000 0.477 282 K N -0.259 119.996 120.400 -0.241 0.000 2.288 282 K HA 0.113 4.410 4.320 -0.038 0.000 0.201 282 K C 2.165 178.591 176.600 -0.290 0.000 1.048 282 K CA 0.656 56.816 56.287 -0.212 0.000 0.956 282 K CB -0.149 32.252 32.500 -0.165 0.000 0.746 282 K HN 0.458 nan 8.250 nan 0.000 0.461 283 L N 0.921 121.889 121.223 -0.426 0.000 2.191 283 L HA -0.120 4.197 4.340 -0.038 0.000 0.212 283 L C 0.210 176.894 176.870 -0.311 0.000 1.103 283 L CA 0.670 55.249 54.840 -0.434 0.000 0.769 283 L CB -0.734 40.984 42.059 -0.568 0.000 0.908 283 L HN 0.275 nan 8.230 nan 0.000 0.438 284 E N -0.482 119.528 120.200 -0.315 0.000 2.269 284 E HA -0.222 4.106 4.350 -0.038 0.000 0.223 284 E C 0.378 176.864 176.600 -0.189 0.000 1.244 284 E CA 0.043 56.315 56.400 -0.213 0.000 0.713 284 E CB -1.258 28.369 29.700 -0.122 0.000 1.178 284 E HN 0.528 nan 8.360 nan 0.000 0.370 285 A N 1.423 124.108 122.820 -0.225 0.000 2.531 285 A HA 0.300 4.597 4.320 -0.038 0.000 0.236 285 A C -1.393 176.160 177.584 -0.052 0.000 1.062 285 A CA -0.749 51.216 52.037 -0.121 0.000 0.760 285 A CB 0.175 19.153 19.000 -0.036 0.000 0.995 285 A HN 0.109 nan 8.150 nan 0.000 0.501 286 P HA 0.278 nan 4.420 nan 0.000 0.276 286 P C -0.734 176.590 177.300 0.039 0.000 1.252 286 P CA -0.319 62.769 63.100 -0.020 0.000 0.802 286 P CB 0.806 32.478 31.700 -0.047 0.000 1.035 287 V N 1.991 121.923 119.914 0.030 0.000 2.348 287 V HA 0.230 4.327 4.120 -0.038 0.000 0.270 287 V C 0.266 176.383 176.094 0.039 0.000 1.037 287 V CA -0.236 62.093 62.300 0.048 0.000 0.872 287 V CB 1.135 32.975 31.823 0.029 0.000 1.002 287 V HN 0.250 nan 8.190 nan 0.000 0.464 288 V N 4.544 124.495 119.914 0.061 0.000 2.638 288 V HA 0.445 4.543 4.120 -0.038 0.000 0.306 288 V C 0.288 176.419 176.094 0.061 0.000 1.052 288 V CA -0.675 61.653 62.300 0.046 0.000 0.885 288 V CB 2.638 34.483 31.823 0.037 0.000 0.999 288 V HN 0.938 nan 8.190 nan 0.000 0.424 289 S N 3.844 119.573 115.700 0.049 0.000 2.569 289 S HA 0.478 4.925 4.470 -0.038 0.000 0.274 289 S C 0.521 175.158 174.600 0.061 0.000 1.353 289 S CA 0.107 58.343 58.200 0.059 0.000 1.023 289 S CB 0.789 64.018 63.200 0.048 0.000 0.876 289 S HN 1.685 nan 8.310 nan 0.000 0.540 290 A N 2.420 125.282 122.820 0.070 0.000 2.567 290 A HA 0.336 4.633 4.320 -0.038 0.000 0.240 290 A C 0.809 178.412 177.584 0.032 0.000 1.053 290 A CA -0.094 51.971 52.037 0.048 0.000 0.755 290 A CB -0.773 18.253 19.000 0.045 0.000 0.978 290 A HN 0.881 nan 8.150 nan 0.000 0.507 291 T N 3.558 118.123 114.554 0.018 0.000 2.771 291 T HA 0.312 4.639 4.350 -0.038 0.000 0.277 291 T C 1.082 175.790 174.700 0.013 0.000 0.919 291 T CA 0.740 62.850 62.100 0.016 0.000 1.163 291 T CB -0.739 68.133 68.868 0.008 0.000 0.876 291 T HN 0.957 nan 8.240 nan 0.000 0.545 292 T N 0.778 115.348 114.554 0.026 0.000 2.766 292 T HA 0.436 4.763 4.350 -0.038 0.000 0.295 292 T C 1.803 176.522 174.700 0.030 0.000 1.024 292 T CA -0.430 61.686 62.100 0.027 0.000 1.018 292 T CB 0.804 69.692 68.868 0.033 0.000 1.002 292 T HN 0.435 nan 8.240 nan 0.000 0.532 293 A N 0.735 123.573 122.820 0.029 0.000 1.972 293 A HA 0.076 4.373 4.320 -0.038 0.000 0.219 293 A C 2.809 180.420 177.584 0.045 0.000 1.169 293 A CA 2.155 54.212 52.037 0.033 0.000 0.635 293 A CB -1.745 17.272 19.000 0.028 0.000 0.810 293 A HN 1.167 nan 8.150 nan 0.000 0.446 294 Q N -0.215 119.612 119.800 0.045 0.000 2.119 294 Q HA -0.203 4.114 4.340 -0.038 0.000 0.201 294 Q C 1.725 177.778 176.000 0.089 0.000 0.972 294 Q CA 1.741 57.577 55.803 0.054 0.000 0.847 294 Q CB -0.829 27.931 28.738 0.036 0.000 0.903 294 Q HN 0.724 nan 8.270 nan 0.000 0.433 295 D N 0.405 120.856 120.400 0.084 0.000 2.097 295 D HA -0.119 4.498 4.640 -0.038 0.000 0.195 295 D C 1.876 178.238 176.300 0.102 0.000 0.989 295 D CA 1.600 55.668 54.000 0.113 0.000 0.827 295 D CB -0.090 40.754 40.800 0.073 0.000 0.966 295 D HN 0.582 nan 8.370 nan 0.000 0.456 296 K N 0.461 120.901 120.400 0.068 0.000 2.057 296 K HA -0.151 4.147 4.320 -0.038 0.000 0.207 296 K C 2.381 179.021 176.600 0.067 0.000 1.049 296 K CA 1.649 57.970 56.287 0.056 0.000 0.931 296 K CB -0.113 32.415 32.500 0.047 0.000 0.714 296 K HN 0.258 nan 8.250 nan 0.000 0.440 297 E N 1.119 121.368 120.200 0.081 0.000 2.047 297 E HA -0.231 4.096 4.350 -0.038 0.000 0.191 297 E C 1.744 178.419 176.600 0.125 0.000 0.987 297 E CA 1.729 58.180 56.400 0.086 0.000 0.799 297 E CB -1.032 28.713 29.700 0.075 0.000 0.752 297 E HN 0.463 nan 8.360 nan 0.000 0.449 298 H N 0.750 119.839 119.070 0.032 0.000 2.319 298 H HA 0.048 4.582 4.556 -0.037 0.000 0.297 298 H C 2.292 177.645 175.328 0.042 0.000 1.097 298 H CA 2.672 58.739 56.048 0.032 0.000 1.285 298 H CB -0.701 29.076 29.762 0.025 0.000 1.368 298 H HN 0.410 nan 8.280 nan 0.000 0.495 299 A N 0.449 123.184 122.820 -0.141 0.000 1.933 299 A HA -0.105 4.192 4.320 -0.038 0.000 0.218 299 A C 2.746 180.305 177.584 -0.041 0.000 1.175 299 A CA 1.664 53.594 52.037 -0.178 0.000 0.628 299 A CB -0.885 18.071 19.000 -0.072 0.000 0.814 299 A HN 0.515 nan 8.150 nan 0.000 0.444 300 I N 0.012 120.595 120.570 0.023 0.000 2.286 300 I HA -0.254 3.894 4.170 -0.038 0.000 0.248 300 I C 3.069 179.215 176.117 0.048 0.000 1.115 300 I CA 1.704 63.035 61.300 0.053 0.000 1.392 300 I CB -0.353 37.681 38.000 0.058 0.000 1.065 300 I HN 0.415 nan 8.210 nan 0.000 0.418 301 K N 1.083 121.515 120.400 0.054 0.000 2.103 301 K HA -0.121 4.176 4.320 -0.038 0.000 0.207 301 K C 1.862 178.491 176.600 0.048 0.000 1.048 301 K CA 1.625 57.953 56.287 0.068 0.000 0.930 301 K CB -1.309 31.263 32.500 0.119 0.000 0.716 301 K HN 0.349 nan 8.250 nan 0.000 0.444 302 L N -0.258 120.966 121.223 0.002 0.000 2.109 302 L HA 0.005 4.323 4.340 -0.038 0.000 0.207 302 L C 2.697 179.594 176.870 0.045 0.000 1.086 302 L CA 0.977 55.819 54.840 0.003 0.000 0.760 302 L CB -0.282 41.732 42.059 -0.075 0.000 0.910 302 L HN 0.288 nan 8.230 nan 0.000 0.437 303 I N 0.226 120.835 120.570 0.066 0.000 2.286 303 I HA -0.274 3.873 4.170 -0.038 0.000 0.248 303 I C 3.066 179.224 176.117 0.068 0.000 1.115 303 I CA 1.588 62.952 61.300 0.107 0.000 1.392 303 I CB -0.531 37.559 38.000 0.150 0.000 1.065 303 I HN 0.374 nan 8.210 nan 0.000 0.418 304 E N 0.683 120.915 120.200 0.053 0.000 2.051 304 E HA -0.233 4.095 4.350 -0.038 0.000 0.189 304 E C 2.002 178.623 176.600 0.036 0.000 0.979 304 E CA 1.045 57.469 56.400 0.040 0.000 0.803 304 E CB -0.697 29.026 29.700 0.038 0.000 0.761 304 E HN 0.585 nan 8.360 nan 0.000 0.451 305 E N -0.398 119.827 120.200 0.040 0.000 2.267 305 E HA -0.062 4.265 4.350 -0.038 0.000 0.197 305 E C 2.004 178.624 176.600 0.033 0.000 0.998 305 E CA 0.788 57.211 56.400 0.037 0.000 0.830 305 E CB -0.152 29.575 29.700 0.045 0.000 0.751 305 E HN 0.492 nan 8.360 nan 0.000 0.491 306 A N -0.305 122.536 122.820 0.036 0.000 2.218 306 A HA 0.245 4.543 4.320 -0.038 0.000 0.209 306 A C 1.600 179.194 177.584 0.017 0.000 1.168 306 A CA 0.864 52.917 52.037 0.027 0.000 0.804 306 A CB -0.013 19.008 19.000 0.034 0.000 0.834 306 A HN 0.372 nan 8.150 nan 0.000 0.482 307 G N -1.174 107.638 108.800 0.019 0.000 2.132 307 G HA2 -0.189 3.748 3.960 -0.038 0.000 0.228 307 G HA3 -0.189 3.748 3.960 -0.038 0.000 0.228 307 G C 0.100 175.007 174.900 0.011 0.000 1.000 307 G CA 0.395 45.502 45.100 0.012 0.000 0.693 307 G HN 0.393 nan 8.290 nan 0.000 0.515 308 L N 0.000 121.235 121.223 0.020 0.000 2.949 308 L HA 0.000 4.317 4.340 -0.038 0.000 0.249 308 L CA 0.000 54.851 54.840 0.018 0.000 0.813 308 L CB 0.000 42.085 42.059 0.043 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502