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 3bgo_1_S DATA FIRST_RESID 4 DATA SEQUENCE VSYGVAQIKA PALHSQGYTG SNVKVAVLAS GIDSSHPDLN VAGGASFVPS DATA SEQUENCE ETNPFQDNNS HGTHVAGTVL AXXXXXXXXX VAPSASLYAV KVLGADGSGQ DATA SEQUENCE ASWIINGIEW AIANNMDVIN MSLGSPSGSA ALKAAVDKAV ASGVVVVAAA DATA SEQUENCE GNSGTSGSSS TVSYPAKYPS VIAVGAVDSS NQRAPFSSVG PELDVMAPGV DATA SEQUENCE SICSTLPGGK YGALSGTAMA SPHVAGAAAL ILSKHPNWTN TQVRSSLENT DATA SEQUENCE ATKLGDSFYY GKGLINVEAA AQ 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.192 176.094 0.164 0.000 1.182 4 V CA 0.000 62.402 62.300 0.170 0.000 1.235 4 V CB 0.000 31.869 31.823 0.077 0.000 1.184 5 S N 3.318 119.098 115.700 0.132 0.000 2.572 5 S HA 0.299 4.755 4.470 -0.022 0.000 0.279 5 S C 1.318 175.953 174.600 0.058 0.000 1.341 5 S CA 0.492 58.730 58.200 0.063 0.000 1.043 5 S CB 0.448 63.610 63.200 -0.065 0.000 0.887 5 S HN 1.365 nan 8.310 nan 0.000 0.516 6 Y N 3.131 123.497 120.300 0.109 0.000 2.271 6 Y HA -0.090 4.447 4.550 -0.022 0.000 0.284 6 Y C 1.914 177.866 175.900 0.087 0.000 1.189 6 Y CA 1.579 59.729 58.100 0.084 0.000 1.229 6 Y CB -1.277 37.221 38.460 0.063 0.000 0.973 6 Y HN 0.620 nan 8.280 nan 0.000 0.537 7 G N 0.495 109.115 108.800 -0.300 0.000 2.443 7 G HA2 -0.148 3.799 3.960 -0.022 0.000 0.219 7 G HA3 -0.148 3.799 3.960 -0.022 0.000 0.219 7 G C 1.587 176.540 174.900 0.089 0.000 1.131 7 G CA 1.160 46.149 45.100 -0.184 0.000 0.775 7 G HN 0.430 nan 8.290 nan 0.000 0.547 8 V N 1.451 121.437 119.914 0.120 0.000 2.307 8 V HA -0.115 3.992 4.120 -0.022 0.000 0.245 8 V C 3.287 179.425 176.094 0.074 0.000 1.045 8 V CA 1.992 64.362 62.300 0.116 0.000 1.024 8 V CB -0.792 31.090 31.823 0.099 0.000 0.651 8 V HN 0.441 nan 8.190 nan 0.000 0.449 9 A N -0.872 121.998 122.820 0.083 0.000 1.969 9 A HA -0.277 4.030 4.320 -0.022 0.000 0.218 9 A C 2.239 179.863 177.584 0.068 0.000 1.169 9 A CA 1.905 53.980 52.037 0.063 0.000 0.635 9 A CB -0.512 18.535 19.000 0.078 0.000 0.810 9 A HN 0.602 nan 8.150 nan 0.000 0.445 10 Q N 0.014 119.876 119.800 0.103 0.000 2.124 10 Q HA -0.122 4.204 4.340 -0.022 0.000 0.202 10 Q C 1.759 177.793 176.000 0.057 0.000 0.977 10 Q CA 1.742 57.604 55.803 0.098 0.000 0.850 10 Q CB -0.318 28.516 28.738 0.160 0.000 0.901 10 Q HN 0.876 nan 8.270 nan 0.000 0.429 11 I N -3.004 117.597 120.570 0.051 0.000 3.684 11 I HA 0.149 4.305 4.170 -0.022 0.000 0.304 11 I C -0.301 175.835 176.117 0.033 0.000 1.278 11 I CA 0.072 61.399 61.300 0.045 0.000 1.272 11 I CB 0.099 38.139 38.000 0.068 0.000 1.029 11 I HN 0.013 nan 8.210 nan 0.000 0.458 12 K N 0.663 121.075 120.400 0.019 0.000 3.167 12 K HA -0.210 4.097 4.320 -0.022 0.000 0.272 12 K C 1.147 177.721 176.600 -0.044 0.000 1.137 12 K CA 0.373 56.658 56.287 -0.004 0.000 0.800 12 K CB -1.716 30.791 32.500 0.012 0.000 1.253 12 K HN 0.643 nan 8.250 nan 0.000 0.497 13 A N 0.146 122.917 122.820 -0.083 0.000 1.969 13 A HA -0.033 4.273 4.320 -0.022 0.000 0.218 13 A C -0.643 176.647 177.584 -0.490 0.000 1.169 13 A CA 1.093 52.998 52.037 -0.219 0.000 0.635 13 A CB -0.550 18.342 19.000 -0.180 0.000 0.810 13 A HN 0.260 nan 8.150 nan 0.000 0.445 14 P HA -0.160 nan 4.420 nan 0.000 0.217 14 P C 1.678 178.892 177.300 -0.143 0.000 1.148 14 P CA 1.777 64.704 63.100 -0.288 0.000 0.828 14 P CB -0.069 31.581 31.700 -0.082 0.000 0.783 15 A N -0.396 122.373 122.820 -0.086 0.000 1.908 15 A HA -0.188 4.119 4.320 -0.022 0.000 0.218 15 A C 2.127 179.722 177.584 0.018 0.000 1.181 15 A CA 1.407 53.436 52.037 -0.015 0.000 0.627 15 A CB -1.566 17.437 19.000 0.006 0.000 0.818 15 A HN 0.071 nan 8.150 nan 0.000 0.445 16 L N -0.593 120.632 121.223 0.003 0.000 2.017 16 L HA -0.205 4.122 4.340 -0.022 0.000 0.208 16 L C 2.393 179.376 176.870 0.189 0.000 1.073 16 L CA 2.327 57.239 54.840 0.119 0.000 0.745 16 L CB -1.870 40.258 42.059 0.114 0.000 0.894 16 L HN 0.615 nan 8.230 nan 0.000 0.432 17 H N -1.169 117.926 119.070 0.041 0.000 2.352 17 H HA -0.121 4.422 4.556 -0.022 0.000 0.299 17 H C 2.388 177.695 175.328 -0.035 0.000 1.097 17 H CA 1.145 57.194 56.048 0.001 0.000 1.311 17 H CB 0.195 29.960 29.762 0.005 0.000 1.377 17 H HN 0.301 nan 8.280 nan 0.000 0.504 18 S N 0.760 116.523 115.700 0.106 0.000 2.382 18 S HA -0.170 4.287 4.470 -0.022 0.000 0.228 18 S C 1.933 176.519 174.600 -0.022 0.000 1.027 18 S CA 1.098 59.317 58.200 0.033 0.000 0.991 18 S CB -0.141 63.075 63.200 0.027 0.000 0.823 18 S HN 0.484 nan 8.310 nan 0.000 0.469 19 Q N -0.095 119.690 119.800 -0.025 0.000 2.436 19 Q HA 0.159 4.486 4.340 -0.022 0.000 0.209 19 Q C 1.342 177.096 176.000 -0.411 0.000 0.965 19 Q CA 0.564 56.303 55.803 -0.107 0.000 0.910 19 Q CB 0.041 28.822 28.738 0.070 0.000 0.980 19 Q HN 0.645 nan 8.270 nan 0.000 0.491 20 G N -0.290 108.285 108.800 -0.375 0.000 2.138 20 G HA2 -0.224 3.723 3.960 -0.022 0.000 0.193 20 G HA3 -0.224 3.723 3.960 -0.022 0.000 0.193 20 G C -0.757 173.790 174.900 -0.588 0.000 0.998 20 G CA -0.550 44.269 45.100 -0.470 0.000 0.668 20 G HN 0.223 nan 8.290 nan 0.000 0.516 21 Y N 1.135 121.436 120.300 0.001 0.000 2.369 21 Y HA 0.566 5.103 4.550 -0.022 0.000 0.337 21 Y C 1.254 177.186 175.900 0.054 0.000 0.961 21 Y CA -0.441 57.654 58.100 -0.008 0.000 1.186 21 Y CB 1.795 40.226 38.460 -0.048 0.000 1.139 21 Y HN 0.261 nan 8.280 nan 0.000 0.494 22 T N -2.061 112.564 114.554 0.119 0.000 3.170 22 T HA 0.416 4.753 4.350 -0.022 0.000 0.288 22 T C 1.184 175.905 174.700 0.035 0.000 0.992 22 T CA 0.071 62.185 62.100 0.023 0.000 0.909 22 T CB 0.056 68.835 68.868 -0.149 0.000 1.133 22 T HN 0.970 nan 8.240 nan 0.000 0.530 23 G N 1.417 110.262 108.800 0.074 0.000 2.141 23 G HA2 -0.241 3.705 3.960 -0.022 0.000 0.231 23 G HA3 -0.241 3.705 3.960 -0.022 0.000 0.231 23 G C 0.104 175.029 174.900 0.042 0.000 0.984 23 G CA -0.186 44.947 45.100 0.055 0.000 0.660 23 G HN 0.719 nan 8.290 nan 0.000 0.525 24 S N 1.149 116.871 115.700 0.037 0.000 2.552 24 S HA 0.330 4.787 4.470 -0.022 0.000 0.289 24 S C 1.234 175.856 174.600 0.037 0.000 1.304 24 S CA 0.550 58.767 58.200 0.028 0.000 1.063 24 S CB 0.534 63.746 63.200 0.019 0.000 0.848 24 S HN 0.683 nan 8.310 nan 0.000 0.499 25 N N -1.041 117.684 118.700 0.041 0.000 2.753 25 N HA -0.152 4.574 4.740 -0.022 0.000 0.251 25 N C -0.707 174.840 175.510 0.063 0.000 1.097 25 N CA 0.696 53.777 53.050 0.052 0.000 0.786 25 N CB -1.488 37.022 38.487 0.038 0.000 1.137 25 N HN 0.386 nan 8.380 nan 0.000 0.566 26 V N 1.176 121.131 119.914 0.068 0.000 2.407 26 V HA 0.215 4.322 4.120 -0.022 0.000 0.278 26 V C 0.681 176.852 176.094 0.128 0.000 1.037 26 V CA -0.490 61.857 62.300 0.079 0.000 0.900 26 V CB 1.799 33.658 31.823 0.061 0.000 0.983 26 V HN -0.017 nan 8.190 nan 0.000 0.459 27 K N 3.979 124.468 120.400 0.148 0.000 2.253 27 K HA 0.592 4.899 4.320 -0.022 0.000 0.277 27 K C -1.053 175.671 176.600 0.206 0.000 1.053 27 K CA -0.456 55.984 56.287 0.256 0.000 0.892 27 K CB 1.775 34.357 32.500 0.136 0.000 1.102 27 K HN 0.458 nan 8.250 nan 0.000 0.469 28 V N 2.677 122.761 119.914 0.283 0.000 2.357 28 V HA 0.344 4.451 4.120 -0.022 0.000 0.284 28 V C -0.129 176.141 176.094 0.293 0.000 1.018 28 V CA -0.984 61.445 62.300 0.215 0.000 0.841 28 V CB 1.350 33.260 31.823 0.145 0.000 0.991 28 V HN 0.853 nan 8.190 nan 0.000 0.437 29 A N 5.045 128.011 122.820 0.242 0.000 2.309 29 A HA 0.657 4.964 4.320 -0.022 0.000 0.290 29 A C -0.277 177.410 177.584 0.172 0.000 1.206 29 A CA -0.335 51.864 52.037 0.270 0.000 0.850 29 A CB 0.665 19.831 19.000 0.278 0.000 1.118 29 A HN 0.676 nan 8.150 nan 0.000 0.523 30 V N 4.816 124.813 119.914 0.138 0.000 2.320 30 V HA 0.131 4.237 4.120 -0.022 0.000 0.265 30 V C -0.374 175.753 176.094 0.055 0.000 1.048 30 V CA -0.142 62.201 62.300 0.071 0.000 0.865 30 V CB 0.525 32.364 31.823 0.027 0.000 1.043 30 V HN 0.698 nan 8.190 nan 0.000 0.474 31 L N 5.930 127.199 121.223 0.077 0.000 2.356 31 L HA 0.659 4.986 4.340 -0.022 0.000 0.282 31 L C 0.509 177.438 176.870 0.099 0.000 1.132 31 L CA 0.932 55.826 54.840 0.090 0.000 0.923 31 L CB 0.219 42.346 42.059 0.113 0.000 1.278 31 L HN 0.810 nan 8.230 nan 0.000 0.436 32 A N 1.226 124.091 122.820 0.076 0.000 4.834 32 A HA 0.592 4.899 4.320 -0.022 0.000 0.203 32 A C 0.454 178.110 177.584 0.121 0.000 0.816 32 A CA 0.311 52.420 52.037 0.120 0.000 0.730 32 A CB 0.327 19.249 19.000 -0.130 0.000 1.852 32 A HN 0.352 nan 8.150 nan 0.000 0.922 33 S N -0.259 115.509 115.700 0.114 0.000 2.622 33 S HA 0.507 4.964 4.470 -0.022 0.000 0.236 33 S C 0.854 175.459 174.600 0.008 0.000 0.956 33 S CA 0.908 59.169 58.200 0.102 0.000 0.971 33 S CB -0.840 62.469 63.200 0.182 0.000 0.782 33 S HN 2.592 nan 8.310 nan 0.000 0.468 34 G N 0.839 109.612 108.800 -0.045 0.000 2.592 34 G HA2 -0.014 3.932 3.960 -0.022 0.000 0.684 34 G HA3 -0.014 3.932 3.960 -0.022 0.000 0.684 34 G C -1.107 173.762 174.900 -0.052 0.000 1.291 34 G CA -0.677 44.367 45.100 -0.093 0.000 0.891 34 G HN 0.547 nan 8.290 nan 0.000 0.544 35 I N 0.461 121.021 120.570 -0.016 0.000 2.468 35 I HA 0.282 4.439 4.170 -0.022 0.000 0.285 35 I C -0.657 175.524 176.117 0.107 0.000 1.039 35 I CA -0.700 60.624 61.300 0.040 0.000 1.074 35 I CB 2.026 40.060 38.000 0.057 0.000 1.228 35 I HN 0.568 nan 8.210 nan 0.000 0.436 36 D N 3.307 123.766 120.400 0.098 0.000 2.383 36 D HA 0.077 4.704 4.640 -0.022 0.000 0.252 36 D C 1.239 177.620 176.300 0.135 0.000 1.166 36 D CA 0.248 54.321 54.000 0.120 0.000 0.879 36 D CB 1.123 41.995 40.800 0.120 0.000 1.164 36 D HN 0.564 nan 8.370 nan 0.000 0.462 37 S N 1.019 116.790 115.700 0.119 0.000 2.595 37 S HA -0.157 4.300 4.470 -0.022 0.000 0.235 37 S C 1.741 176.356 174.600 0.026 0.000 0.974 37 S CA 0.465 58.700 58.200 0.058 0.000 0.942 37 S CB -0.360 62.854 63.200 0.022 0.000 0.766 37 S HN 0.463 nan 8.310 nan 0.000 0.536 38 S N 0.535 116.255 115.700 0.033 0.000 2.595 38 S HA -0.042 4.414 4.470 -0.022 0.000 0.235 38 S C 0.461 174.953 174.600 -0.179 0.000 0.974 38 S CA 0.018 58.182 58.200 -0.060 0.000 0.942 38 S CB -0.653 62.506 63.200 -0.067 0.000 0.766 38 S HN 0.635 nan 8.310 nan 0.000 0.536 39 H N 2.492 121.566 119.070 0.007 0.000 2.489 39 H HA 0.313 4.856 4.556 -0.022 0.000 0.322 39 H C -2.379 172.940 175.328 -0.015 0.000 1.091 39 H CA -1.692 54.358 56.048 0.004 0.000 1.291 39 H CB 1.592 31.365 29.762 0.018 0.000 1.436 39 H HN 0.191 nan 8.280 nan 0.000 0.480 40 P HA 0.137 nan 4.420 nan 0.000 0.228 40 P C -0.709 176.600 177.300 0.015 0.000 1.764 40 P CA 0.045 63.148 63.100 0.005 0.000 0.929 40 P CB 0.030 31.718 31.700 -0.020 0.000 1.675 41 D N -3.127 117.290 120.400 0.028 0.000 4.276 41 D HA -0.102 4.525 4.640 -0.022 0.000 0.222 41 D C 0.940 177.242 176.300 0.003 0.000 0.458 41 D CA -0.252 53.754 54.000 0.010 0.000 0.660 41 D CB -1.690 39.117 40.800 0.011 0.000 1.643 41 D HN 0.079 nan 8.370 nan 0.000 0.106 42 L N 0.152 121.384 121.223 0.015 0.000 2.376 42 L HA 0.082 4.409 4.340 -0.022 0.000 0.219 42 L C -0.129 176.719 176.870 -0.037 0.000 1.133 42 L CA 0.426 55.259 54.840 -0.012 0.000 0.816 42 L CB -0.741 41.317 42.059 -0.001 0.000 0.933 42 L HN 0.009 nan 8.230 nan 0.000 0.449 43 N N 0.257 118.929 118.700 -0.046 0.000 2.650 43 N HA -0.156 4.571 4.740 -0.022 0.000 0.272 43 N C -0.658 174.786 175.510 -0.109 0.000 1.058 43 N CA 0.347 53.352 53.050 -0.075 0.000 0.765 43 N CB -1.416 37.032 38.487 -0.065 0.000 0.902 43 N HN -0.046 nan 8.380 nan 0.000 0.551 44 V N 0.394 120.239 119.914 -0.114 0.000 2.439 44 V HA 0.317 4.424 4.120 -0.022 0.000 0.271 44 V C 1.539 177.501 176.094 -0.220 0.000 1.040 44 V CA 0.417 62.636 62.300 -0.135 0.000 1.002 44 V CB 1.107 32.912 31.823 -0.031 0.000 1.000 44 V HN 0.603 nan 8.190 nan 0.000 0.477 45 A N 4.003 126.591 122.820 -0.387 0.000 2.218 45 A HA 0.647 4.954 4.320 -0.022 0.000 0.209 45 A C 1.080 178.540 177.584 -0.207 0.000 1.168 45 A CA 0.821 52.625 52.037 -0.389 0.000 0.804 45 A CB -0.097 18.569 19.000 -0.557 0.000 0.834 45 A HN 1.306 nan 8.150 nan 0.000 0.482 46 G N -3.260 105.493 108.800 -0.079 0.000 2.351 46 G HA2 0.572 4.519 3.960 -0.022 0.000 0.279 46 G HA3 0.572 4.519 3.960 -0.022 0.000 0.279 46 G C -0.215 174.991 174.900 0.510 0.000 1.297 46 G CA 0.067 45.378 45.100 0.351 0.000 0.886 46 G HN 1.811 nan 8.290 nan 0.000 0.493 47 G N -1.978 107.082 108.800 0.433 0.000 2.359 47 G HA2 0.741 4.687 3.960 -0.022 0.000 0.293 47 G HA3 0.741 4.687 3.960 -0.022 0.000 0.293 47 G C -0.843 173.788 174.900 -0.448 0.000 1.300 47 G CA 1.101 46.101 45.100 -0.166 0.000 0.888 47 G HN 2.605 nan 8.290 nan 0.000 0.541 48 A N -1.109 121.228 122.820 -0.806 0.000 2.594 48 A HA 0.929 5.236 4.320 -0.022 0.000 0.296 48 A C -0.515 176.527 177.584 -0.904 0.000 1.061 48 A CA 0.530 52.052 52.037 -0.859 0.000 0.689 48 A CB 1.371 19.707 19.000 -1.106 0.000 1.280 48 A HN 2.135 nan 8.150 nan 0.000 0.406 49 S N -0.155 115.012 115.700 -0.888 0.000 2.501 49 S HA 0.777 5.234 4.470 -0.022 0.000 0.301 49 S C -0.866 173.158 174.600 -0.959 0.000 1.096 49 S CA -0.335 57.423 58.200 -0.737 0.000 1.063 49 S CB 0.238 63.149 63.200 -0.481 0.000 1.042 49 S HN 0.675 nan 8.310 nan 0.000 0.494 50 F N 2.678 122.480 119.950 -0.247 0.000 2.735 50 F HA 0.341 4.863 4.527 -0.009 0.000 0.308 50 F C -0.006 175.475 175.800 -0.533 0.000 1.112 50 F CA -0.352 57.494 58.000 -0.257 0.000 1.235 50 F CB 0.751 39.694 39.000 -0.096 0.000 1.027 50 F HN 0.266 nan 8.300 nan 0.000 0.528 51 V N 3.151 122.789 119.914 -0.459 0.000 2.353 51 V HA 0.123 4.230 4.120 -0.022 0.000 0.264 51 V C -1.377 174.314 176.094 -0.671 0.000 1.049 51 V CA -1.218 60.588 62.300 -0.823 0.000 0.896 51 V CB 1.056 32.620 31.823 -0.432 0.000 1.025 51 V HN -0.002 nan 8.190 nan 0.000 0.475 52 P HA -0.170 nan 4.420 nan 0.000 0.217 52 P C 1.490 178.635 177.300 -0.258 0.000 1.151 52 P CA 1.688 64.551 63.100 -0.395 0.000 0.849 52 P CB 0.186 31.709 31.700 -0.294 0.000 0.787 53 S N -2.472 113.084 115.700 -0.241 0.000 2.577 53 S HA 0.134 4.590 4.470 -0.022 0.000 0.219 53 S C 0.443 174.965 174.600 -0.130 0.000 0.962 53 S CA -0.150 57.968 58.200 -0.137 0.000 0.921 53 S CB -0.499 62.655 63.200 -0.076 0.000 0.789 53 S HN 0.114 nan 8.310 nan 0.000 0.497 54 E N 1.614 121.707 120.200 -0.178 0.000 2.731 54 E HA 0.160 4.497 4.350 -0.022 0.000 0.248 54 E C -0.106 176.379 176.600 -0.193 0.000 1.084 54 E CA -0.137 56.173 56.400 -0.150 0.000 0.776 54 E CB 1.177 30.800 29.700 -0.128 0.000 1.404 54 E HN 0.504 nan 8.360 nan 0.000 0.395 55 T N -1.233 113.217 114.554 -0.173 0.000 3.148 55 T HA 0.011 4.348 4.350 -0.022 0.000 0.253 55 T C 0.704 175.272 174.700 -0.220 0.000 1.134 55 T CA -0.133 61.844 62.100 -0.205 0.000 1.051 55 T CB -0.043 68.731 68.868 -0.157 0.000 0.959 55 T HN 0.020 nan 8.240 nan 0.000 0.525 56 N N 2.663 121.249 118.700 -0.190 0.000 2.485 56 N HA 0.311 5.038 4.740 -0.022 0.000 0.243 56 N C -2.002 173.315 175.510 -0.321 0.000 0.987 56 N CA -2.655 50.276 53.050 -0.199 0.000 0.940 56 N CB 2.003 40.443 38.487 -0.078 0.000 1.122 56 N HN -0.016 nan 8.380 nan 0.000 0.509 57 P HA 0.016 nan 4.420 nan 0.000 0.233 57 P C 0.133 177.015 177.300 -0.697 0.000 1.167 57 P CA 0.773 63.434 63.100 -0.731 0.000 0.770 57 P CB -0.025 31.066 31.700 -1.015 0.000 0.837 58 F N -0.523 119.383 119.950 -0.075 0.000 2.641 58 F HA 0.325 4.841 4.527 -0.018 0.000 0.302 58 F C 1.192 176.971 175.800 -0.034 0.000 1.098 58 F CA -0.457 57.513 58.000 -0.050 0.000 1.318 58 F CB -0.286 38.686 39.000 -0.047 0.000 1.035 58 F HN -0.084 nan 8.300 nan 0.000 0.551 59 Q N 1.442 121.258 119.800 0.027 0.000 2.348 59 Q HA 0.241 4.567 4.340 -0.022 0.000 0.265 59 Q C -1.478 174.520 176.000 -0.004 0.000 0.998 59 Q CA -0.561 55.255 55.803 0.021 0.000 0.831 59 Q CB 1.236 29.976 28.738 0.002 0.000 1.251 59 Q HN 0.043 nan 8.270 nan 0.000 0.456 60 D N 3.284 123.698 120.400 0.023 0.000 2.472 60 D HA 0.181 4.808 4.640 -0.022 0.000 0.234 60 D C -0.193 176.127 176.300 0.033 0.000 1.088 60 D CA -0.357 53.657 54.000 0.024 0.000 0.882 60 D CB 0.729 41.549 40.800 0.034 0.000 1.037 60 D HN 0.557 nan 8.370 nan 0.000 0.520 61 N N 3.021 121.737 118.700 0.025 0.000 2.461 61 N HA -0.073 4.654 4.740 -0.022 0.000 0.188 61 N C 0.930 176.462 175.510 0.036 0.000 1.134 61 N CA 0.047 53.113 53.050 0.026 0.000 0.878 61 N CB 0.361 38.857 38.487 0.015 0.000 0.972 61 N HN 0.523 nan 8.380 nan 0.000 0.456 62 N N 0.143 118.875 118.700 0.053 0.000 2.508 62 N HA -0.052 4.674 4.740 -0.022 0.000 0.186 62 N C 0.447 175.998 175.510 0.067 0.000 1.034 62 N CA 0.680 53.768 53.050 0.063 0.000 0.885 62 N CB 0.552 39.097 38.487 0.096 0.000 1.135 62 N HN -0.074 nan 8.380 nan 0.000 0.435 63 S N -1.509 114.240 115.700 0.082 0.000 1.513 63 S HA -0.169 4.288 4.470 -0.022 0.000 0.248 63 S C 1.102 175.762 174.600 0.101 0.000 0.861 63 S CA 0.759 59.006 58.200 0.079 0.000 1.179 63 S CB -2.101 61.133 63.200 0.057 0.000 1.374 63 S HN 0.760 nan 8.310 nan 0.000 0.512 64 H N 1.106 120.182 119.070 0.011 0.000 2.357 64 H HA 0.081 4.623 4.556 -0.023 0.000 0.301 64 H C 2.085 177.443 175.328 0.051 0.000 1.082 64 H CA 2.264 58.320 56.048 0.014 0.000 1.342 64 H CB -1.026 28.727 29.762 -0.016 0.000 1.389 64 H HN 0.492 nan 8.280 nan 0.000 0.511 65 G N 0.278 108.859 108.800 -0.365 0.000 2.440 65 G HA2 -0.281 3.666 3.960 -0.022 0.000 0.218 65 G HA3 -0.281 3.666 3.960 -0.022 0.000 0.218 65 G C 1.709 176.509 174.900 -0.167 0.000 1.154 65 G CA 1.491 46.382 45.100 -0.349 0.000 0.767 65 G HN 0.507 nan 8.290 nan 0.000 0.552 66 T N -0.544 113.971 114.554 -0.066 0.000 2.812 66 T HA -0.061 4.276 4.350 -0.022 0.000 0.264 66 T C 2.018 176.673 174.700 -0.075 0.000 1.042 66 T CA 1.081 63.158 62.100 -0.038 0.000 1.140 66 T CB -0.342 68.540 68.868 0.024 0.000 0.870 66 T HN 0.386 nan 8.240 nan 0.000 0.445 67 H N 0.768 119.760 119.070 -0.130 0.000 2.321 67 H HA -0.028 4.515 4.556 -0.023 0.000 0.300 67 H C 2.256 177.496 175.328 -0.147 0.000 1.087 67 H CA 1.385 57.346 56.048 -0.144 0.000 1.319 67 H CB -0.293 29.409 29.762 -0.101 0.000 1.379 67 H HN 0.138 nan 8.280 nan 0.000 0.501 68 V N 1.312 121.209 119.914 -0.029 0.000 2.261 68 V HA -0.281 3.826 4.120 -0.022 0.000 0.246 68 V C 3.066 179.093 176.094 -0.112 0.000 1.047 68 V CA 1.669 63.927 62.300 -0.069 0.000 1.015 68 V CB -1.253 30.495 31.823 -0.125 0.000 0.642 68 V HN 0.572 nan 8.190 nan 0.000 0.446 69 A N 0.513 123.266 122.820 -0.111 0.000 1.892 69 A HA -0.193 4.113 4.320 -0.022 0.000 0.218 69 A C 2.426 179.939 177.584 -0.119 0.000 1.188 69 A CA 2.255 54.239 52.037 -0.088 0.000 0.631 69 A CB -1.372 17.589 19.000 -0.065 0.000 0.822 69 A HN 0.565 nan 8.150 nan 0.000 0.447 70 G N -1.553 107.140 108.800 -0.179 0.000 2.422 70 G HA2 -0.138 3.808 3.960 -0.022 0.000 0.218 70 G HA3 -0.138 3.808 3.960 -0.022 0.000 0.218 70 G C 1.544 176.319 174.900 -0.208 0.000 1.146 70 G CA 1.649 46.625 45.100 -0.206 0.000 0.769 70 G HN 0.455 nan 8.290 nan 0.000 0.547 71 T N 0.797 115.193 114.554 -0.263 0.000 2.777 71 T HA -0.075 4.262 4.350 -0.022 0.000 0.266 71 T C 2.589 177.144 174.700 -0.241 0.000 1.040 71 T CA 1.058 62.974 62.100 -0.307 0.000 1.141 71 T CB -0.217 68.427 68.868 -0.374 0.000 0.868 71 T HN 0.068 nan 8.240 nan 0.000 0.444 72 V N 1.438 121.259 119.914 -0.155 0.000 2.282 72 V HA -0.154 3.953 4.120 -0.022 0.000 0.249 72 V C 2.417 178.476 176.094 -0.058 0.000 1.057 72 V CA 1.480 63.730 62.300 -0.083 0.000 1.032 72 V CB -0.640 31.163 31.823 -0.033 0.000 0.645 72 V HN 0.307 nan 8.190 nan 0.000 0.447 73 L N -0.179 121.005 121.223 -0.065 0.000 2.156 73 L HA 0.183 4.510 4.340 -0.022 0.000 0.208 73 L C 1.698 178.545 176.870 -0.038 0.000 1.095 73 L CA 1.329 56.142 54.840 -0.046 0.000 0.770 73 L CB -0.849 41.179 42.059 -0.051 0.000 0.914 73 L HN 0.316 nan 8.230 nan 0.000 0.439 85 A N 1.121 123.997 122.820 0.092 0.000 2.978 85 A HA 0.726 5.033 4.320 -0.022 0.000 0.341 85 A C -1.954 175.622 177.584 -0.013 0.000 1.105 85 A CA -1.007 51.071 52.037 0.069 0.000 0.819 85 A CB 0.573 19.611 19.000 0.064 0.000 1.080 85 A HN 0.296 nan 8.150 nan 0.000 0.476 86 P HA -0.078 nan 4.420 nan 0.000 0.222 86 P C 1.064 178.319 177.300 -0.074 0.000 1.147 86 P CA 1.379 64.417 63.100 -0.103 0.000 0.790 86 P CB 0.341 31.931 31.700 -0.182 0.000 0.780 87 S N -1.466 114.198 115.700 -0.061 0.000 2.540 87 S HA 0.366 4.823 4.470 -0.022 0.000 0.218 87 S C 0.972 175.568 174.600 -0.007 0.000 0.977 87 S CA -0.326 57.852 58.200 -0.036 0.000 0.918 87 S CB -0.245 62.934 63.200 -0.035 0.000 0.806 87 S HN 0.160 nan 8.310 nan 0.000 0.496 88 A N 2.460 125.283 122.820 0.004 0.000 2.448 88 A HA 0.465 4.772 4.320 -0.022 0.000 0.239 88 A C 0.593 178.192 177.584 0.026 0.000 1.080 88 A CA -0.295 51.760 52.037 0.031 0.000 0.779 88 A CB 0.136 19.162 19.000 0.043 0.000 1.026 88 A HN 0.428 nan 8.150 nan 0.000 0.499 89 S N 1.496 117.234 115.700 0.063 0.000 2.433 89 S HA 0.621 5.078 4.470 -0.022 0.000 0.310 89 S C -0.446 174.177 174.600 0.038 0.000 1.097 89 S CA -0.685 57.526 58.200 0.019 0.000 1.103 89 S CB 0.408 63.632 63.200 0.040 0.000 0.992 89 S HN 0.524 nan 8.310 nan 0.000 0.469 90 L N 3.187 124.363 121.223 -0.079 0.000 2.334 90 L HA 0.501 4.827 4.340 -0.022 0.000 0.277 90 L C -0.975 175.788 176.870 -0.179 0.000 1.075 90 L CA -0.877 53.958 54.840 -0.008 0.000 0.804 90 L CB 0.438 42.493 42.059 -0.007 0.000 1.174 90 L HN 0.675 nan 8.230 nan 0.000 0.438 91 Y N 0.735 121.118 120.300 0.137 0.000 2.376 91 Y HA 0.511 5.048 4.550 -0.021 0.000 0.340 91 Y C 0.290 176.223 175.900 0.054 0.000 0.965 91 Y CA -0.871 57.328 58.100 0.165 0.000 1.078 91 Y CB 1.952 40.605 38.460 0.321 0.000 1.193 91 Y HN 0.582 nan 8.280 nan 0.000 0.452 92 A N 3.475 126.358 122.820 0.104 0.000 2.415 92 A HA 0.571 4.878 4.320 -0.022 0.000 0.309 92 A C -0.868 176.574 177.584 -0.236 0.000 1.356 92 A CA -0.447 51.554 52.037 -0.059 0.000 0.998 92 A CB -0.489 18.453 19.000 -0.098 0.000 1.145 92 A HN 0.534 nan 8.150 nan 0.000 0.545 93 V N 4.276 124.094 119.914 -0.159 0.000 2.275 93 V HA 0.213 4.319 4.120 -0.022 0.000 0.272 93 V C 0.372 176.418 176.094 -0.080 0.000 1.028 93 V CA -0.559 61.621 62.300 -0.201 0.000 0.810 93 V CB 0.794 32.561 31.823 -0.094 0.000 1.043 93 V HN 0.858 nan 8.190 nan 0.000 0.453 94 K N 3.678 123.984 120.400 -0.156 0.000 2.310 94 K HA 0.364 4.670 4.320 -0.022 0.000 0.290 94 K C 0.575 177.198 176.600 0.038 0.000 1.077 94 K CA -0.137 56.098 56.287 -0.087 0.000 0.922 94 K CB 1.088 33.472 32.500 -0.194 0.000 1.057 94 K HN 0.607 nan 8.250 nan 0.000 0.479 95 V N 2.443 122.439 119.914 0.137 0.000 3.398 95 V HA 0.319 4.426 4.120 -0.022 0.000 0.298 95 V C -0.193 176.103 176.094 0.337 0.000 1.496 95 V CA -0.407 62.052 62.300 0.265 0.000 1.044 95 V CB -0.115 31.857 31.823 0.249 0.000 0.880 95 V HN 0.479 nan 8.190 nan 0.000 0.443 96 L N 1.441 122.807 121.223 0.238 0.000 2.365 96 L HA 0.897 5.224 4.340 -0.022 0.000 0.273 96 L C 0.805 177.785 176.870 0.183 0.000 1.000 96 L CA -0.304 54.681 54.840 0.242 0.000 0.819 96 L CB 1.725 43.895 42.059 0.186 0.000 1.284 96 L HN 0.226 nan 8.230 nan 0.000 0.418 97 G N 0.430 109.357 108.800 0.210 0.000 2.525 97 G HA2 0.419 4.366 3.960 -0.022 0.000 0.287 97 G HA3 0.419 4.366 3.960 -0.022 0.000 0.287 97 G C 0.985 175.936 174.900 0.085 0.000 1.350 97 G CA 0.170 45.342 45.100 0.121 0.000 1.039 97 G HN 0.792 nan 8.290 nan 0.000 0.513 98 A N -0.007 122.846 122.820 0.055 0.000 1.927 98 A HA -0.178 4.128 4.320 -0.022 0.000 0.220 98 A C 1.933 179.540 177.584 0.038 0.000 1.185 98 A CA 2.577 54.639 52.037 0.042 0.000 0.639 98 A CB -0.606 18.410 19.000 0.027 0.000 0.820 98 A HN 0.689 nan 8.150 nan 0.000 0.451 99 D N -2.161 118.264 120.400 0.041 0.000 2.363 99 D HA 0.246 4.872 4.640 -0.022 0.000 0.226 99 D C 1.188 177.491 176.300 0.005 0.000 1.020 99 D CA 1.103 55.117 54.000 0.022 0.000 0.892 99 D CB -0.704 40.110 40.800 0.023 0.000 0.900 99 D HN 0.984 nan 8.370 nan 0.000 0.531 100 G N -0.182 108.630 108.800 0.020 0.000 2.157 100 G HA2 -0.247 3.700 3.960 -0.022 0.000 0.248 100 G HA3 -0.247 3.700 3.960 -0.022 0.000 0.248 100 G C 0.273 175.161 174.900 -0.020 0.000 0.979 100 G CA 0.502 45.589 45.100 -0.022 0.000 0.650 100 G HN 0.912 nan 8.290 nan 0.000 0.529 101 S N -0.851 114.865 115.700 0.026 0.000 2.638 101 S HA 0.926 5.382 4.470 -0.022 0.000 0.298 101 S C 0.059 174.707 174.600 0.079 0.000 1.111 101 S CA 0.200 58.408 58.200 0.013 0.000 1.027 101 S CB 2.746 65.933 63.200 -0.021 0.000 1.064 101 S HN 1.877 nan 8.310 nan 0.000 0.525 102 G N 0.447 109.229 108.800 -0.029 0.000 2.742 102 G HA2 0.479 4.426 3.960 -0.022 0.000 0.296 102 G HA3 0.479 4.426 3.960 -0.022 0.000 0.296 102 G C -1.561 173.052 174.900 -0.479 0.000 1.436 102 G CA -0.845 44.199 45.100 -0.095 0.000 0.928 102 G HN 0.750 nan 8.290 nan 0.000 0.520 103 Q N 0.388 119.461 119.800 -1.213 0.000 2.392 103 Q HA 0.398 4.724 4.340 -0.022 0.000 0.262 103 Q C 1.677 177.395 176.000 -0.469 0.000 1.003 103 Q CA 0.252 55.494 55.803 -0.935 0.000 0.888 103 Q CB 1.641 29.562 28.738 -1.361 0.000 1.260 103 Q HN 0.758 nan 8.270 nan 0.000 0.435 104 A N 1.952 124.612 122.820 -0.266 0.000 1.915 104 A HA -0.316 3.991 4.320 -0.022 0.000 0.220 104 A C 2.132 179.675 177.584 -0.069 0.000 1.198 104 A CA 2.602 54.568 52.037 -0.118 0.000 0.647 104 A CB -1.126 17.818 19.000 -0.092 0.000 0.825 104 A HN 0.897 nan 8.150 nan 0.000 0.456 105 S N -1.469 114.177 115.700 -0.089 0.000 2.382 105 S HA -0.208 4.249 4.470 -0.022 0.000 0.228 105 S C 1.745 176.449 174.600 0.173 0.000 1.027 105 S CA 1.402 59.621 58.200 0.031 0.000 0.991 105 S CB -0.756 62.485 63.200 0.069 0.000 0.823 105 S HN 0.688 nan 8.310 nan 0.000 0.469 106 W N 1.814 123.116 121.300 0.003 0.000 2.355 106 W HA 0.182 4.831 4.660 -0.019 0.000 0.309 106 W C 2.255 178.760 176.519 -0.024 0.000 1.206 106 W CA -0.557 56.804 57.345 0.026 0.000 1.284 106 W CB -1.451 28.053 29.460 0.072 0.000 1.145 106 W HN 0.326 nan 8.180 nan 0.000 0.502 107 I N -0.032 120.660 120.570 0.203 0.000 2.226 107 I HA -0.310 3.846 4.170 -0.022 0.000 0.245 107 I C 2.334 178.464 176.117 0.022 0.000 1.100 107 I CA 1.424 62.787 61.300 0.104 0.000 1.374 107 I CB -0.726 37.323 38.000 0.082 0.000 1.057 107 I HN -0.175 nan 8.210 nan 0.000 0.413 108 I N 0.778 121.350 120.570 0.004 0.000 2.226 108 I HA -0.301 3.856 4.170 -0.022 0.000 0.245 108 I C 2.250 178.294 176.117 -0.120 0.000 1.100 108 I CA 1.253 62.532 61.300 -0.035 0.000 1.374 108 I CB -0.502 37.482 38.000 -0.026 0.000 1.057 108 I HN 0.307 nan 8.210 nan 0.000 0.413 109 N N 1.162 119.740 118.700 -0.203 0.000 2.069 109 N HA -0.149 4.578 4.740 -0.022 0.000 0.191 109 N C 1.924 176.887 175.510 -0.912 0.000 1.031 109 N CA 1.671 54.387 53.050 -0.557 0.000 0.852 109 N CB -0.934 37.152 38.487 -0.669 0.000 1.018 109 N HN 0.440 nan 8.380 nan 0.000 0.423 110 G N 1.669 110.063 108.800 -0.677 0.000 2.529 110 G HA2 -0.232 3.715 3.960 -0.022 0.000 0.219 110 G HA3 -0.232 3.715 3.960 -0.022 0.000 0.219 110 G C 1.672 176.587 174.900 0.025 0.000 1.177 110 G CA 0.801 45.785 45.100 -0.194 0.000 0.773 110 G HN 0.308 nan 8.290 nan 0.000 0.573 111 I N 0.416 120.987 120.570 0.002 0.000 2.226 111 I HA -0.152 4.005 4.170 -0.022 0.000 0.245 111 I C 2.807 178.947 176.117 0.039 0.000 1.100 111 I CA 1.314 62.641 61.300 0.045 0.000 1.374 111 I CB -0.281 37.732 38.000 0.022 0.000 1.057 111 I HN 0.259 nan 8.210 nan 0.000 0.413 112 E N -0.187 120.002 120.200 -0.019 0.000 2.077 112 E HA -0.274 4.063 4.350 -0.022 0.000 0.193 112 E C 1.909 178.533 176.600 0.041 0.000 0.989 112 E CA 1.466 57.857 56.400 -0.016 0.000 0.800 112 E CB -0.233 29.434 29.700 -0.055 0.000 0.746 112 E HN 0.551 nan 8.360 nan 0.000 0.452 113 W N 1.668 122.901 121.300 -0.111 0.000 2.317 113 W HA -0.292 4.350 4.660 -0.029 0.000 0.318 113 W C 2.466 178.990 176.519 0.009 0.000 1.227 113 W CA 2.519 59.875 57.345 0.019 0.000 1.269 113 W CB -0.337 29.235 29.460 0.186 0.000 1.155 113 W HN 0.038 nan 8.180 nan 0.000 0.484 114 A N 0.278 123.323 122.820 0.375 0.000 1.908 114 A HA -0.224 4.083 4.320 -0.022 0.000 0.218 114 A C 1.973 179.508 177.584 -0.081 0.000 1.181 114 A CA 2.157 54.292 52.037 0.164 0.000 0.627 114 A CB -1.068 18.071 19.000 0.232 0.000 0.818 114 A HN 0.437 nan 8.150 nan 0.000 0.445 115 I N -0.329 120.212 120.570 -0.048 0.000 2.113 115 I HA -0.302 3.855 4.170 -0.022 0.000 0.238 115 I C 3.025 179.055 176.117 -0.145 0.000 1.070 115 I CA 1.206 62.459 61.300 -0.078 0.000 1.332 115 I CB -0.560 37.413 38.000 -0.045 0.000 1.044 115 I HN 0.354 nan 8.210 nan 0.000 0.402 116 A N 0.706 123.422 122.820 -0.173 0.000 1.948 116 A HA -0.216 4.090 4.320 -0.022 0.000 0.220 116 A C 1.795 179.182 177.584 -0.328 0.000 1.177 116 A CA 1.956 53.863 52.037 -0.217 0.000 0.636 116 A CB -0.693 18.184 19.000 -0.206 0.000 0.815 116 A HN 0.531 nan 8.150 nan 0.000 0.449 117 N N 0.002 118.382 118.700 -0.534 0.000 2.276 117 N HA 0.033 4.760 4.740 -0.022 0.000 0.212 117 N C -0.673 174.570 175.510 -0.445 0.000 1.127 117 N CA 0.382 53.051 53.050 -0.635 0.000 0.834 117 N CB -0.142 37.596 38.487 -1.249 0.000 1.014 117 N HN 0.571 nan 8.380 nan 0.000 0.491 118 N N 0.458 118.984 118.700 -0.290 0.000 2.727 118 N HA -0.161 4.566 4.740 -0.022 0.000 0.249 118 N C -0.448 174.960 175.510 -0.171 0.000 1.048 118 N CA 0.428 53.369 53.050 -0.181 0.000 0.714 118 N CB -0.659 37.747 38.487 -0.136 0.000 0.959 118 N HN 0.230 nan 8.380 nan 0.000 0.544 119 M N 0.451 119.937 119.600 -0.190 0.000 2.252 119 M HA -0.020 4.447 4.480 -0.022 0.000 0.329 119 M C 1.284 177.566 176.300 -0.030 0.000 1.101 119 M CA 0.837 56.069 55.300 -0.114 0.000 1.117 119 M CB 0.263 32.839 32.600 -0.040 0.000 1.563 119 M HN 0.143 nan 8.290 nan 0.000 0.445 120 D N 1.139 121.546 120.400 0.012 0.000 2.271 120 D HA 0.109 4.736 4.640 -0.022 0.000 0.206 120 D C 0.062 176.393 176.300 0.052 0.000 0.967 120 D CA 0.878 54.898 54.000 0.033 0.000 0.867 120 D CB 0.673 41.500 40.800 0.046 0.000 0.960 120 D HN 0.294 nan 8.370 nan 0.000 0.509 121 V N 1.357 121.312 119.914 0.069 0.000 2.760 121 V HA 0.376 4.482 4.120 -0.022 0.000 0.309 121 V C -0.428 175.722 176.094 0.094 0.000 1.077 121 V CA -0.764 61.584 62.300 0.080 0.000 0.910 121 V CB 2.985 34.859 31.823 0.086 0.000 1.008 121 V HN -0.126 nan 8.190 nan 0.000 0.424 122 I N 3.283 123.907 120.570 0.090 0.000 2.378 122 I HA 0.422 4.579 4.170 -0.022 0.000 0.291 122 I C -0.339 175.835 176.117 0.095 0.000 0.992 122 I CA -0.343 61.018 61.300 0.102 0.000 1.154 122 I CB 1.744 39.802 38.000 0.096 0.000 1.315 122 I HN 0.668 nan 8.210 nan 0.000 0.448 123 N N 7.019 125.777 118.700 0.097 0.000 2.408 123 N HA 0.525 5.252 4.740 -0.022 0.000 0.280 123 N C -1.152 174.414 175.510 0.094 0.000 1.002 123 N CA -0.412 52.690 53.050 0.088 0.000 0.907 123 N CB 1.086 39.617 38.487 0.073 0.000 1.161 123 N HN 0.490 nan 8.380 nan 0.000 0.488 124 M N 2.437 122.096 119.600 0.099 0.000 2.016 124 M HA 0.211 4.678 4.480 -0.022 0.000 0.315 124 M C -0.463 175.908 176.300 0.118 0.000 0.930 124 M CA -0.368 54.998 55.300 0.111 0.000 0.899 124 M CB 1.340 34.005 32.600 0.108 0.000 1.401 124 M HN 0.435 nan 8.290 nan 0.000 0.386 125 S N 4.795 120.589 115.700 0.156 0.000 3.149 125 S HA 0.364 4.821 4.470 -0.022 0.000 0.228 125 S C -0.293 174.404 174.600 0.161 0.000 1.393 125 S CA -0.402 57.904 58.200 0.176 0.000 1.224 125 S CB -0.498 62.841 63.200 0.232 0.000 1.112 125 S HN 0.578 nan 8.310 nan 0.000 0.502 126 L N -2.063 119.220 121.223 0.100 0.000 2.415 126 L HA 1.061 5.388 4.340 -0.022 0.000 0.256 126 L C -0.412 176.479 176.870 0.035 0.000 1.010 126 L CA -0.666 54.203 54.840 0.048 0.000 0.826 126 L CB 1.300 43.400 42.059 0.068 0.000 1.405 126 L HN 0.247 nan 8.230 nan 0.000 0.410 127 G N -0.015 108.792 108.800 0.011 0.000 2.646 127 G HA2 0.574 4.520 3.960 -0.022 0.000 0.291 127 G HA3 0.574 4.520 3.960 -0.022 0.000 0.291 127 G C -1.935 172.974 174.900 0.013 0.000 1.445 127 G CA -0.120 44.991 45.100 0.018 0.000 0.814 127 G HN 0.971 nan 8.290 nan 0.000 0.495 128 S N -0.238 115.488 115.700 0.043 0.000 2.541 128 S HA 0.747 5.204 4.470 -0.022 0.000 0.271 128 S C -2.126 172.535 174.600 0.101 0.000 1.133 128 S CA -1.050 57.175 58.200 0.041 0.000 0.876 128 S CB 2.538 65.750 63.200 0.020 0.000 1.105 128 S HN 0.331 nan 8.310 nan 0.000 0.470 129 P HA 0.072 nan 4.420 nan 0.000 0.225 129 P C 0.368 177.799 177.300 0.219 0.000 1.156 129 P CA 0.477 63.642 63.100 0.108 0.000 0.787 129 P CB -0.061 31.666 31.700 0.046 0.000 0.802 130 S N -1.505 114.257 115.700 0.104 0.000 2.638 130 S HA 0.754 5.211 4.470 -0.022 0.000 0.302 130 S C 0.226 174.572 174.600 -0.424 0.000 1.096 130 S CA -0.593 57.555 58.200 -0.087 0.000 0.953 130 S CB 1.933 65.082 63.200 -0.085 0.000 1.107 130 S HN 0.118 nan 8.310 nan 0.000 0.503 131 G N -0.091 108.200 108.800 -0.849 0.000 2.705 131 G HA2 0.654 4.601 3.960 -0.022 0.000 0.299 131 G HA3 0.654 4.601 3.960 -0.022 0.000 0.299 131 G C -1.147 173.578 174.900 -0.292 0.000 1.315 131 G CA -0.931 43.634 45.100 -0.892 0.000 1.045 131 G HN 0.832 nan 8.290 nan 0.000 0.517 132 S N -1.258 114.396 115.700 -0.077 0.000 2.619 132 S HA 0.501 4.958 4.470 -0.022 0.000 0.280 132 S C 0.930 175.522 174.600 -0.014 0.000 1.150 132 S CA 0.134 58.307 58.200 -0.044 0.000 0.978 132 S CB 1.651 64.833 63.200 -0.031 0.000 1.041 132 S HN 1.046 nan 8.310 nan 0.000 0.485 133 A N 2.880 125.674 122.820 -0.043 0.000 1.917 133 A HA -0.055 4.252 4.320 -0.022 0.000 0.219 133 A C 2.188 179.717 177.584 -0.092 0.000 1.182 133 A CA 2.200 54.198 52.037 -0.064 0.000 0.633 133 A CB -0.938 18.033 19.000 -0.048 0.000 0.819 133 A HN 1.016 nan 8.150 nan 0.000 0.448 134 A N -0.863 121.917 122.820 -0.066 0.000 1.930 134 A HA 0.019 4.326 4.320 -0.022 0.000 0.217 134 A C 2.124 179.663 177.584 -0.074 0.000 1.175 134 A CA 1.684 53.683 52.037 -0.063 0.000 0.627 134 A CB -0.517 18.458 19.000 -0.042 0.000 0.815 134 A HN 0.713 nan 8.150 nan 0.000 0.443 135 L N -0.124 121.064 121.223 -0.058 0.000 2.072 135 L HA -0.046 4.281 4.340 -0.022 0.000 0.205 135 L C 2.220 178.989 176.870 -0.168 0.000 1.079 135 L CA 2.466 57.286 54.840 -0.034 0.000 0.752 135 L CB -0.560 41.545 42.059 0.076 0.000 0.906 135 L HN 0.430 nan 8.230 nan 0.000 0.436 136 K N -0.506 119.639 120.400 -0.425 0.000 2.032 136 K HA -0.214 4.093 4.320 -0.022 0.000 0.209 136 K C 2.012 178.384 176.600 -0.381 0.000 1.048 136 K CA 1.517 57.297 56.287 -0.846 0.000 0.927 136 K CB -0.288 31.620 32.500 -0.987 0.000 0.712 136 K HN 0.461 nan 8.250 nan 0.000 0.441 137 A N 0.956 123.640 122.820 -0.227 0.000 1.908 137 A HA -0.168 4.138 4.320 -0.022 0.000 0.218 137 A C 2.318 179.842 177.584 -0.101 0.000 1.181 137 A CA 2.078 54.035 52.037 -0.134 0.000 0.627 137 A CB -0.874 18.070 19.000 -0.092 0.000 0.818 137 A HN 0.515 nan 8.150 nan 0.000 0.445 138 A N -0.099 122.667 122.820 -0.090 0.000 1.858 138 A HA -0.022 4.285 4.320 -0.022 0.000 0.216 138 A C 2.373 179.933 177.584 -0.041 0.000 1.190 138 A CA 2.507 54.512 52.037 -0.053 0.000 0.617 138 A CB -1.349 17.630 19.000 -0.036 0.000 0.827 138 A HN 1.165 nan 8.150 nan 0.000 0.443 139 V N -1.625 118.258 119.914 -0.051 0.000 2.427 139 V HA -0.200 3.906 4.120 -0.022 0.000 0.248 139 V C 1.819 177.898 176.094 -0.026 0.000 1.051 139 V CA 2.402 64.695 62.300 -0.012 0.000 1.048 139 V CB -1.087 30.757 31.823 0.035 0.000 0.666 139 V HN 0.374 nan 8.190 nan 0.000 0.456 140 D N 0.746 121.105 120.400 -0.069 0.000 2.104 140 D HA -0.121 4.506 4.640 -0.022 0.000 0.194 140 D C 2.276 178.556 176.300 -0.033 0.000 0.994 140 D CA 1.618 55.587 54.000 -0.053 0.000 0.830 140 D CB -0.301 40.451 40.800 -0.080 0.000 0.959 140 D HN 0.431 nan 8.370 nan 0.000 0.452 141 K N 0.658 121.035 120.400 -0.038 0.000 2.057 141 K HA -0.060 4.247 4.320 -0.022 0.000 0.207 141 K C 2.108 178.698 176.600 -0.017 0.000 1.049 141 K CA 0.988 57.258 56.287 -0.028 0.000 0.931 141 K CB -0.298 32.183 32.500 -0.031 0.000 0.714 141 K HN 0.073 nan 8.250 nan 0.000 0.440 142 A N 1.267 124.081 122.820 -0.011 0.000 1.883 142 A HA -0.136 4.171 4.320 -0.022 0.000 0.217 142 A C 2.514 180.101 177.584 0.006 0.000 1.186 142 A CA 1.689 53.727 52.037 0.001 0.000 0.624 142 A CB -0.712 18.297 19.000 0.016 0.000 0.822 142 A HN 0.076 nan 8.150 nan 0.000 0.444 143 V N -0.223 119.696 119.914 0.009 0.000 2.358 143 V HA -0.208 3.898 4.120 -0.022 0.000 0.246 143 V C 3.053 179.151 176.094 0.007 0.000 1.047 143 V CA 1.759 64.067 62.300 0.014 0.000 1.035 143 V CB -1.196 30.638 31.823 0.018 0.000 0.658 143 V HN 0.625 nan 8.190 nan 0.000 0.452 144 A N 0.753 123.572 122.820 -0.002 0.000 1.948 144 A HA -0.231 4.075 4.320 -0.022 0.000 0.220 144 A C 2.378 179.959 177.584 -0.005 0.000 1.177 144 A CA 2.338 54.372 52.037 -0.005 0.000 0.636 144 A CB -0.681 18.312 19.000 -0.012 0.000 0.815 144 A HN 0.716 nan 8.150 nan 0.000 0.449 145 S N -2.047 113.650 115.700 -0.006 0.000 2.603 145 S HA 0.390 4.846 4.470 -0.022 0.000 0.220 145 S C 1.270 175.868 174.600 -0.003 0.000 0.967 145 S CA 1.006 59.201 58.200 -0.009 0.000 0.920 145 S CB -0.295 62.895 63.200 -0.018 0.000 0.773 145 S HN 1.985 nan 8.310 nan 0.000 0.529 146 G N 0.095 108.898 108.800 0.006 0.000 2.141 146 G HA2 -0.212 3.735 3.960 -0.022 0.000 0.231 146 G HA3 -0.212 3.735 3.960 -0.022 0.000 0.231 146 G C -0.071 174.843 174.900 0.024 0.000 0.984 146 G CA -0.114 44.996 45.100 0.016 0.000 0.660 146 G HN 0.660 nan 8.290 nan 0.000 0.525 147 V N 1.148 121.075 119.914 0.022 0.000 2.498 147 V HA 0.471 4.578 4.120 -0.022 0.000 0.279 147 V C 1.129 177.250 176.094 0.044 0.000 1.048 147 V CA -0.683 61.636 62.300 0.030 0.000 0.967 147 V CB 1.799 33.637 31.823 0.026 0.000 0.988 147 V HN 0.239 nan 8.190 nan 0.000 0.473 148 V N 6.037 125.984 119.914 0.055 0.000 2.439 148 V HA 0.168 4.275 4.120 -0.022 0.000 0.271 148 V C 0.135 176.269 176.094 0.066 0.000 1.040 148 V CA -0.072 62.266 62.300 0.063 0.000 1.002 148 V CB 1.206 33.074 31.823 0.074 0.000 1.000 148 V HN 0.612 nan 8.190 nan 0.000 0.477 149 V N 6.578 126.531 119.914 0.065 0.000 2.357 149 V HA 0.463 4.570 4.120 -0.022 0.000 0.284 149 V C -0.123 176.016 176.094 0.075 0.000 1.018 149 V CA -0.444 61.898 62.300 0.071 0.000 0.841 149 V CB 1.758 33.623 31.823 0.069 0.000 0.991 149 V HN 0.614 nan 8.190 nan 0.000 0.437 150 V N 3.704 123.666 119.914 0.079 0.000 2.555 150 V HA 0.953 5.059 4.120 -0.022 0.000 0.302 150 V C 0.151 176.293 176.094 0.080 0.000 1.038 150 V CA -0.475 61.871 62.300 0.077 0.000 0.887 150 V CB 1.723 33.593 31.823 0.079 0.000 0.991 150 V HN 0.998 nan 8.190 nan 0.000 0.434 151 A N 2.847 125.710 122.820 0.072 0.000 2.515 151 A HA 0.928 5.235 4.320 -0.022 0.000 0.298 151 A C -0.133 177.486 177.584 0.059 0.000 1.059 151 A CA -0.327 51.753 52.037 0.071 0.000 0.698 151 A CB 1.588 20.629 19.000 0.068 0.000 1.289 151 A HN 1.550 nan 8.150 nan 0.000 0.404 152 A N 0.588 123.448 122.820 0.067 0.000 2.511 152 A HA 0.491 4.798 4.320 -0.022 0.000 0.242 152 A C 1.319 178.919 177.584 0.026 0.000 1.069 152 A CA 0.441 52.515 52.037 0.062 0.000 0.763 152 A CB -0.068 18.977 19.000 0.075 0.000 1.001 152 A HN 2.152 nan 8.150 nan 0.000 0.498 153 A N 2.217 125.046 122.820 0.016 0.000 2.119 153 A HA 0.472 4.779 4.320 -0.022 0.000 0.217 153 A C 1.389 178.948 177.584 -0.041 0.000 1.153 153 A CA 1.434 53.452 52.037 -0.032 0.000 0.692 153 A CB -0.768 18.204 19.000 -0.046 0.000 0.799 153 A HN 2.795 nan 8.150 nan 0.000 0.458 154 G N -1.575 107.227 108.800 0.002 0.000 2.406 154 G HA2 0.068 4.015 3.960 -0.022 0.000 0.680 154 G HA3 0.068 4.015 3.960 -0.022 0.000 0.680 154 G C -0.802 174.134 174.900 0.061 0.000 1.338 154 G CA -0.289 44.813 45.100 0.003 0.000 0.941 154 G HN 0.136 nan 8.290 nan 0.000 0.633 155 N N -0.107 118.627 118.700 0.057 0.000 2.416 155 N HA 0.270 4.996 4.740 -0.022 0.000 0.267 155 N C 1.104 176.678 175.510 0.107 0.000 1.294 155 N CA 0.258 53.389 53.050 0.133 0.000 0.891 155 N CB 1.175 39.651 38.487 -0.017 0.000 1.238 155 N HN 0.364 nan 8.380 nan 0.000 0.508 156 S N -0.404 115.333 115.700 0.062 0.000 2.605 156 S HA 0.266 4.723 4.470 -0.022 0.000 0.217 156 S C 1.403 176.031 174.600 0.046 0.000 0.958 156 S CA 0.129 58.352 58.200 0.038 0.000 0.919 156 S CB 0.163 63.367 63.200 0.008 0.000 0.780 156 S HN 0.638 nan 8.310 nan 0.000 0.507 157 G N 2.314 111.154 108.800 0.066 0.000 2.596 157 G HA2 -0.327 3.620 3.960 -0.022 0.000 0.295 157 G HA3 -0.327 3.620 3.960 -0.022 0.000 0.295 157 G C 0.138 175.064 174.900 0.043 0.000 1.240 157 G CA 0.439 45.569 45.100 0.050 0.000 0.985 157 G HN 0.806 nan 8.290 nan 0.000 0.555 158 T N -2.531 112.066 114.554 0.072 0.000 2.925 158 T HA 0.688 5.024 4.350 -0.022 0.000 0.285 158 T C 0.200 174.955 174.700 0.092 0.000 1.021 158 T CA 0.625 62.794 62.100 0.115 0.000 1.042 158 T CB 1.858 70.839 68.868 0.188 0.000 1.037 158 T HN 2.123 nan 8.240 nan 0.000 0.481 159 S N 0.359 116.123 115.700 0.106 0.000 2.317 159 S HA 0.619 5.075 4.470 -0.022 0.000 0.144 159 S C 0.938 175.585 174.600 0.079 0.000 1.660 159 S CA -0.063 58.182 58.200 0.075 0.000 1.273 159 S CB -0.121 63.110 63.200 0.052 0.000 1.330 159 S HN 2.056 nan 8.310 nan 0.000 0.395 160 G N 3.043 111.887 108.800 0.073 0.000 2.543 160 G HA2 -0.318 3.628 3.960 -0.022 0.000 0.286 160 G HA3 -0.318 3.628 3.960 -0.022 0.000 0.286 160 G C 0.746 175.657 174.900 0.019 0.000 1.153 160 G CA 0.262 45.385 45.100 0.038 0.000 0.968 160 G HN 1.401 nan 8.290 nan 0.000 0.544 161 S N 0.768 116.453 115.700 -0.026 0.000 2.539 161 S HA 0.494 4.951 4.470 -0.022 0.000 0.221 161 S C 0.726 175.351 174.600 0.042 0.000 0.987 161 S CA 0.743 58.860 58.200 -0.139 0.000 0.929 161 S CB 0.671 63.768 63.200 -0.173 0.000 0.832 161 S HN 0.850 nan 8.310 nan 0.000 0.492 162 S N 2.256 118.026 115.700 0.117 0.000 2.584 162 S HA 0.341 4.798 4.470 -0.022 0.000 0.273 162 S C 0.304 175.010 174.600 0.177 0.000 1.311 162 S CA -0.510 57.762 58.200 0.120 0.000 1.034 162 S CB 1.264 64.503 63.200 0.065 0.000 0.939 162 S HN 0.332 nan 8.310 nan 0.000 0.513 163 S N 1.265 117.021 115.700 0.093 0.000 2.549 163 S HA 0.168 4.625 4.470 -0.022 0.000 0.283 163 S C 1.071 175.637 174.600 -0.056 0.000 1.320 163 S CA -0.093 58.087 58.200 -0.033 0.000 1.058 163 S CB 0.067 63.221 63.200 -0.076 0.000 0.882 163 S HN 0.863 nan 8.310 nan 0.000 0.498 164 T N 1.581 116.069 114.554 -0.110 0.000 3.132 164 T HA 0.262 4.599 4.350 -0.022 0.000 0.274 164 T C 0.154 174.780 174.700 -0.124 0.000 1.011 164 T CA -0.372 61.677 62.100 -0.085 0.000 0.899 164 T CB -0.248 68.590 68.868 -0.050 0.000 1.089 164 T HN 0.343 nan 8.240 nan 0.000 0.543 165 V N 4.154 123.957 119.914 -0.185 0.000 2.599 165 V HA 0.274 4.381 4.120 -0.022 0.000 0.300 165 V C 1.051 176.986 176.094 -0.265 0.000 1.034 165 V CA -0.199 61.972 62.300 -0.215 0.000 1.115 165 V CB 0.186 31.858 31.823 -0.252 0.000 0.934 165 V HN 0.784 nan 8.190 nan 0.000 0.485 166 S N 4.952 120.529 115.700 -0.205 0.000 2.632 166 S HA 0.569 5.026 4.470 -0.022 0.000 0.267 166 S C -0.760 173.655 174.600 -0.308 0.000 1.276 166 S CA -0.642 57.453 58.200 -0.176 0.000 0.998 166 S CB 0.563 63.727 63.200 -0.060 0.000 0.953 166 S HN 0.420 nan 8.310 nan 0.000 0.547 167 Y N 1.448 121.641 120.300 -0.178 0.000 2.320 167 Y HA 0.371 4.916 4.550 -0.008 0.000 0.324 167 Y C -1.306 174.532 175.900 -0.103 0.000 1.190 167 Y CA -1.986 55.952 58.100 -0.270 0.000 1.215 167 Y CB 1.118 39.377 38.460 -0.335 0.000 1.221 167 Y HN 0.525 nan 8.280 nan 0.000 0.486 168 P HA 0.024 nan 4.420 nan 0.000 0.249 168 P C 0.768 178.087 177.300 0.030 0.000 1.229 168 P CA 0.823 64.026 63.100 0.171 0.000 0.788 168 P CB 0.178 32.068 31.700 0.317 0.000 1.072 169 A N 1.263 124.049 122.820 -0.056 0.000 1.978 169 A HA -0.191 4.116 4.320 -0.022 0.000 0.220 169 A C 2.313 179.791 177.584 -0.176 0.000 1.170 169 A CA 1.561 53.553 52.037 -0.075 0.000 0.636 169 A CB -1.153 17.803 19.000 -0.074 0.000 0.810 169 A HN 0.127 nan 8.150 nan 0.000 0.448 170 K N -1.548 118.591 120.400 -0.435 0.000 2.362 170 K HA -0.088 4.219 4.320 -0.022 0.000 0.200 170 K C -0.579 175.820 176.600 -0.334 0.000 1.046 170 K CA 0.171 56.116 56.287 -0.569 0.000 0.952 170 K CB -0.180 31.597 32.500 -1.206 0.000 0.753 170 K HN 0.503 nan 8.250 nan 0.000 0.466 171 Y N 1.022 121.297 120.300 -0.041 0.000 2.425 171 Y HA 0.047 4.581 4.550 -0.025 0.000 0.331 171 Y C -1.546 174.362 175.900 0.014 0.000 1.157 171 Y CA -2.497 55.633 58.100 0.050 0.000 1.372 171 Y CB 0.291 38.811 38.460 0.101 0.000 1.253 171 Y HN 0.048 nan 8.280 nan 0.000 0.536 172 P HA -0.227 nan 4.420 nan 0.000 0.216 172 P C 1.450 178.800 177.300 0.084 0.000 1.150 172 P CA 2.376 65.534 63.100 0.097 0.000 0.843 172 P CB 0.128 31.877 31.700 0.081 0.000 0.787 173 S N -2.036 113.723 115.700 0.098 0.000 2.507 173 S HA -0.007 4.450 4.470 -0.022 0.000 0.235 173 S C 0.792 175.437 174.600 0.075 0.000 0.988 173 S CA 0.289 58.529 58.200 0.067 0.000 0.944 173 S CB -0.981 62.245 63.200 0.044 0.000 0.762 173 S HN -0.108 nan 8.310 nan 0.000 0.526 174 V N 2.325 122.300 119.914 0.102 0.000 2.427 174 V HA 0.416 4.523 4.120 -0.022 0.000 0.286 174 V C 0.055 176.187 176.094 0.064 0.000 1.034 174 V CA -0.984 61.372 62.300 0.094 0.000 0.893 174 V CB 1.399 33.302 31.823 0.134 0.000 0.982 174 V HN 0.381 nan 8.190 nan 0.000 0.452 175 I N 4.149 124.753 120.570 0.058 0.000 2.452 175 I HA 0.372 4.529 4.170 -0.022 0.000 0.287 175 I C 0.746 176.884 176.117 0.036 0.000 1.079 175 I CA 0.316 61.643 61.300 0.045 0.000 1.387 175 I CB 0.893 38.925 38.000 0.053 0.000 1.404 175 I HN 0.716 nan 8.210 nan 0.000 0.522 176 A N 7.178 130.007 122.820 0.014 0.000 2.274 176 A HA 0.658 4.964 4.320 -0.022 0.000 0.309 176 A C -0.466 177.121 177.584 0.006 0.000 1.226 176 A CA -0.434 51.601 52.037 -0.005 0.000 0.853 176 A CB 0.756 19.727 19.000 -0.048 0.000 1.146 176 A HN 0.482 nan 8.150 nan 0.000 0.518 177 V N 3.245 123.172 119.914 0.021 0.000 2.378 177 V HA 0.594 4.701 4.120 -0.022 0.000 0.288 177 V C 0.944 177.059 176.094 0.034 0.000 1.016 177 V CA -0.123 62.200 62.300 0.038 0.000 0.840 177 V CB 1.174 33.037 31.823 0.066 0.000 0.994 177 V HN 1.107 nan 8.190 nan 0.000 0.431 178 G N 3.071 111.882 108.800 0.018 0.000 2.557 178 G HA2 0.697 4.644 3.960 -0.022 0.000 0.292 178 G HA3 0.697 4.644 3.960 -0.022 0.000 0.292 178 G C -0.382 174.534 174.900 0.028 0.000 1.237 178 G CA -0.191 44.912 45.100 0.005 0.000 0.978 178 G HN 1.062 nan 8.290 nan 0.000 0.498 179 A N -0.694 122.128 122.820 0.004 0.000 2.318 179 A HA 0.697 5.004 4.320 -0.022 0.000 0.324 179 A C -0.028 177.526 177.584 -0.051 0.000 1.170 179 A CA -0.450 51.599 52.037 0.019 0.000 0.810 179 A CB 1.274 20.353 19.000 0.130 0.000 1.198 179 A HN 1.778 nan 8.150 nan 0.000 0.484 180 V N 0.348 120.268 119.914 0.009 0.000 2.881 180 V HA 0.791 4.897 4.120 -0.022 0.000 0.316 180 V C -0.238 175.893 176.094 0.062 0.000 1.070 180 V CA -0.802 61.513 62.300 0.024 0.000 0.976 180 V CB 1.565 33.436 31.823 0.079 0.000 1.038 180 V HN 0.934 nan 8.190 nan 0.000 0.446 181 D N 1.358 121.783 120.400 0.041 0.000 2.478 181 D HA 0.245 4.871 4.640 -0.022 0.000 0.269 181 D C 1.365 177.676 176.300 0.019 0.000 1.232 181 D CA 0.129 54.166 54.000 0.061 0.000 1.059 181 D CB 0.492 41.286 40.800 -0.009 0.000 1.104 181 D HN 0.764 nan 8.370 nan 0.000 0.566 182 S N -1.457 114.105 115.700 -0.230 0.000 2.500 182 S HA -0.109 4.348 4.470 -0.022 0.000 0.239 182 S C 1.318 175.810 174.600 -0.180 0.000 0.989 182 S CA 0.511 58.449 58.200 -0.436 0.000 0.951 182 S CB -0.573 62.037 63.200 -0.983 0.000 0.759 182 S HN 0.351 nan 8.310 nan 0.000 0.523 183 S N 1.943 117.576 115.700 -0.111 0.000 2.577 183 S HA 0.243 4.699 4.470 -0.022 0.000 0.219 183 S C 0.164 174.746 174.600 -0.030 0.000 0.962 183 S CA -0.251 57.910 58.200 -0.066 0.000 0.921 183 S CB -0.304 62.859 63.200 -0.061 0.000 0.789 183 S HN 0.548 nan 8.310 nan 0.000 0.497 184 N N 1.174 119.871 118.700 -0.006 0.000 2.800 184 N HA -0.157 4.570 4.740 -0.022 0.000 0.250 184 N C -0.210 175.336 175.510 0.061 0.000 1.078 184 N CA 0.769 53.832 53.050 0.022 0.000 0.804 184 N CB -1.031 37.451 38.487 -0.010 0.000 1.135 184 N HN 0.481 nan 8.380 nan 0.000 0.565 185 Q N 1.003 120.835 119.800 0.054 0.000 2.243 185 Q HA 0.314 4.641 4.340 -0.022 0.000 0.252 185 Q C 0.213 176.258 176.000 0.076 0.000 0.909 185 Q CA -0.471 55.387 55.803 0.092 0.000 0.922 185 Q CB 0.808 29.555 28.738 0.016 0.000 1.215 185 Q HN 0.231 nan 8.270 nan 0.000 0.427 186 R N 2.388 122.951 120.500 0.104 0.000 2.537 186 R HA 0.161 4.488 4.340 -0.022 0.000 0.281 186 R C -0.747 175.415 176.300 -0.231 0.000 0.988 186 R CA 0.374 56.387 56.100 -0.145 0.000 1.077 186 R CB 0.162 30.202 30.300 -0.433 0.000 0.932 186 R HN 0.758 nan 8.270 nan 0.000 0.409 187 A N 6.540 129.148 122.820 -0.354 0.000 2.511 187 A HA 0.184 4.491 4.320 -0.022 0.000 0.242 187 A C -1.626 175.591 177.584 -0.611 0.000 1.069 187 A CA -1.282 50.394 52.037 -0.603 0.000 0.763 187 A CB 0.260 18.550 19.000 -1.184 0.000 1.001 187 A HN 0.713 nan 8.150 nan 0.000 0.498 188 P HA -0.159 nan 4.420 nan 0.000 0.219 188 P C 0.975 178.177 177.300 -0.164 0.000 1.146 188 P CA 1.509 64.479 63.100 -0.217 0.000 0.808 188 P CB -0.118 31.534 31.700 -0.080 0.000 0.779 189 F N -1.786 118.151 119.950 -0.022 0.000 2.558 189 F HA 0.196 4.709 4.527 -0.022 0.000 0.298 189 F C 1.020 176.801 175.800 -0.032 0.000 1.119 189 F CA -0.381 57.606 58.000 -0.022 0.000 1.451 189 F CB -1.580 37.409 39.000 -0.018 0.000 1.091 189 F HN -0.282 nan 8.300 nan 0.000 0.563 190 S N 1.496 117.017 115.700 -0.298 0.000 2.546 190 S HA 0.105 4.562 4.470 -0.022 0.000 0.290 190 S C 0.564 175.130 174.600 -0.057 0.000 1.262 190 S CA -0.401 57.734 58.200 -0.109 0.000 1.083 190 S CB -0.174 62.870 63.200 -0.259 0.000 0.859 190 S HN 0.394 nan 8.310 nan 0.000 0.495 191 S N 2.796 118.486 115.700 -0.017 0.000 2.569 191 S HA 0.308 4.765 4.470 -0.022 0.000 0.274 191 S C 0.120 174.605 174.600 -0.192 0.000 1.353 191 S CA -0.194 57.956 58.200 -0.084 0.000 1.023 191 S CB 0.625 63.776 63.200 -0.081 0.000 0.876 191 S HN 0.874 nan 8.310 nan 0.000 0.540 192 V N -1.211 118.524 119.914 -0.300 0.000 3.001 192 V HA 1.095 5.202 4.120 -0.022 0.000 0.314 192 V C 0.086 175.713 176.094 -0.779 0.000 1.099 192 V CA -0.136 61.783 62.300 -0.636 0.000 0.989 192 V CB 1.304 32.631 31.823 -0.827 0.000 1.040 192 V HN 1.261 nan 8.190 nan 0.000 0.434 193 G N 1.716 109.854 108.800 -1.103 0.000 2.345 193 G HA2 0.354 4.301 3.960 -0.022 0.000 0.310 193 G HA3 0.354 4.301 3.960 -0.022 0.000 0.310 193 G C -2.797 171.904 174.900 -0.332 0.000 1.476 193 G CA 0.072 44.789 45.100 -0.638 0.000 0.978 193 G HN 0.613 nan 8.290 nan 0.000 0.656 194 P HA 0.020 nan 4.420 nan 0.000 0.226 194 P C 1.000 178.261 177.300 -0.064 0.000 1.153 194 P CA 1.138 64.218 63.100 -0.032 0.000 0.777 194 P CB 0.274 31.987 31.700 0.021 0.000 0.794 195 E N -0.681 119.456 120.200 -0.105 0.000 2.358 195 E HA -0.011 4.326 4.350 -0.022 0.000 0.195 195 E C 0.587 177.130 176.600 -0.095 0.000 1.010 195 E CA -0.008 56.332 56.400 -0.100 0.000 0.856 195 E CB -0.664 28.948 29.700 -0.146 0.000 0.795 195 E HN 0.122 nan 8.360 nan 0.000 0.504 196 L N 1.777 122.928 121.223 -0.120 0.000 2.559 196 L HA -0.069 4.258 4.340 -0.022 0.000 0.274 196 L C 0.766 177.613 176.870 -0.037 0.000 1.205 196 L CA 0.827 55.613 54.840 -0.091 0.000 0.907 196 L CB 0.512 42.496 42.059 -0.125 0.000 1.153 196 L HN 0.012 nan 8.230 nan 0.000 0.490 197 D N 2.459 122.851 120.400 -0.013 0.000 2.414 197 D HA 0.134 4.761 4.640 -0.022 0.000 0.237 197 D C 0.166 176.483 176.300 0.029 0.000 0.975 197 D CA 1.142 55.148 54.000 0.011 0.000 0.917 197 D CB 0.524 41.334 40.800 0.017 0.000 1.061 197 D HN 0.359 nan 8.370 nan 0.000 0.480 198 V N -2.670 117.265 119.914 0.035 0.000 3.226 198 V HA 0.607 4.714 4.120 -0.022 0.000 0.304 198 V C -1.183 174.945 176.094 0.056 0.000 1.336 198 V CA -1.066 61.266 62.300 0.053 0.000 1.066 198 V CB 2.640 34.496 31.823 0.054 0.000 1.087 198 V HN -0.186 nan 8.190 nan 0.000 0.451 199 M N 1.245 120.887 119.600 0.070 0.000 2.662 199 M HA 0.972 5.439 4.480 -0.022 0.000 0.310 199 M C -0.219 176.110 176.300 0.048 0.000 1.204 199 M CA -0.359 54.982 55.300 0.068 0.000 0.891 199 M CB 1.800 34.468 32.600 0.115 0.000 1.732 199 M HN 1.414 nan 8.290 nan 0.000 0.467 200 A N 1.865 124.699 122.820 0.024 0.000 2.609 200 A HA 0.893 5.200 4.320 -0.022 0.000 0.291 200 A C -2.913 174.598 177.584 -0.122 0.000 1.096 200 A CA -1.397 50.611 52.037 -0.049 0.000 0.684 200 A CB 1.306 20.303 19.000 -0.006 0.000 1.282 200 A HN 0.501 nan 8.150 nan 0.000 0.412 201 P HA 0.298 nan 4.420 nan 0.000 0.264 201 P C 0.675 177.889 177.300 -0.143 0.000 1.193 201 P CA 0.985 63.941 63.100 -0.240 0.000 0.763 201 P CB 0.750 32.166 31.700 -0.474 0.000 0.810 202 G N 1.662 110.508 108.800 0.077 0.000 4.399 202 G HA2 0.213 4.160 3.960 -0.022 0.000 0.268 202 G HA3 0.213 4.160 3.960 -0.022 0.000 0.268 202 G C -0.655 174.417 174.900 0.286 0.000 1.038 202 G CA 0.057 45.269 45.100 0.186 0.000 0.811 202 G HN 0.391 nan 8.290 nan 0.000 0.408 203 V N 1.379 121.461 119.914 0.281 0.000 2.357 203 V HA 0.467 4.573 4.120 -0.022 0.000 0.284 203 V C 0.632 176.903 176.094 0.296 0.000 1.018 203 V CA -0.314 62.166 62.300 0.301 0.000 0.841 203 V CB 1.065 33.031 31.823 0.238 0.000 0.991 203 V HN 0.391 nan 8.190 nan 0.000 0.437 204 S N 4.426 120.253 115.700 0.211 0.000 3.631 204 S HA -0.133 4.324 4.470 -0.022 0.000 0.366 204 S C 0.129 174.849 174.600 0.200 0.000 0.993 204 S CA 0.143 58.452 58.200 0.181 0.000 1.167 204 S CB -1.109 62.203 63.200 0.185 0.000 0.909 204 S HN 0.526 nan 8.310 nan 0.000 0.478 205 I N 1.307 121.967 120.570 0.149 0.000 2.416 205 I HA 0.122 4.279 4.170 -0.022 0.000 0.288 205 I C 1.103 177.292 176.117 0.121 0.000 1.051 205 I CA -0.548 60.803 61.300 0.084 0.000 1.375 205 I CB 0.365 38.450 38.000 0.142 0.000 1.407 205 I HN 0.365 nan 8.210 nan 0.000 0.516 206 C N 5.385 124.680 119.300 -0.009 0.000 2.415 206 C HA 0.606 5.053 4.460 -0.022 0.000 0.369 206 C C 1.001 175.665 174.990 -0.544 0.000 1.279 206 C CA -0.034 58.870 59.018 -0.191 0.000 1.886 206 C CB 0.375 28.079 27.740 -0.060 0.000 2.468 206 C HN 0.915 nan 8.230 nan 0.000 0.553 207 S N 0.758 115.888 115.700 -0.950 0.000 2.672 207 S HA 0.645 5.102 4.470 -0.022 0.000 0.271 207 S C -0.397 173.645 174.600 -0.931 0.000 1.171 207 S CA -0.388 57.147 58.200 -1.107 0.000 0.817 207 S CB 1.226 63.620 63.200 -1.344 0.000 1.150 207 S HN 0.864 nan 8.310 nan 0.000 0.478 208 T N 1.471 115.703 114.554 -0.537 0.000 2.928 208 T HA 0.524 4.861 4.350 -0.022 0.000 0.305 208 T C -0.134 174.443 174.700 -0.205 0.000 1.035 208 T CA -0.075 61.769 62.100 -0.427 0.000 1.145 208 T CB -0.456 67.971 68.868 -0.735 0.000 0.963 208 T HN 0.454 nan 8.240 nan 0.000 0.545 209 L N 3.279 124.523 121.223 0.035 0.000 2.350 209 L HA 0.556 4.883 4.340 -0.022 0.000 0.260 209 L C -2.426 174.601 176.870 0.261 0.000 1.015 209 L CA -3.226 51.704 54.840 0.150 0.000 0.821 209 L CB 2.335 44.481 42.059 0.144 0.000 1.370 209 L HN 0.387 nan 8.230 nan 0.000 0.416 210 P HA 0.044 nan 4.420 nan 0.000 0.269 210 P C 0.467 177.833 177.300 0.110 0.000 1.211 210 P CA 0.624 63.808 63.100 0.139 0.000 0.781 210 P CB 0.423 32.175 31.700 0.087 0.000 0.877 211 G N 0.856 109.686 108.800 0.051 0.000 2.176 211 G HA2 -0.087 3.859 3.960 -0.022 0.000 0.252 211 G HA3 -0.087 3.859 3.960 -0.022 0.000 0.252 211 G C 0.841 175.717 174.900 -0.041 0.000 1.024 211 G CA 0.553 45.657 45.100 0.007 0.000 0.755 211 G HN 1.022 nan 8.290 nan 0.000 0.507 212 G N -1.323 107.379 108.800 -0.164 0.000 2.187 212 G HA2 -0.331 3.616 3.960 -0.022 0.000 0.261 212 G HA3 -0.331 3.616 3.960 -0.022 0.000 0.261 212 G C 0.560 175.399 174.900 -0.102 0.000 1.000 212 G CA 1.567 46.402 45.100 -0.442 0.000 0.718 212 G HN 0.946 nan 8.290 nan 0.000 0.519 213 K N -1.504 119.000 120.400 0.173 0.000 2.209 213 K HA 0.678 4.985 4.320 -0.022 0.000 0.238 213 K C -0.809 176.043 176.600 0.420 0.000 1.028 213 K CA -0.834 55.602 56.287 0.248 0.000 0.935 213 K CB 1.184 33.782 32.500 0.165 0.000 1.162 213 K HN 0.196 nan 8.250 nan 0.000 0.485 214 Y N -0.831 119.557 120.300 0.147 0.000 2.358 214 Y HA 0.421 4.958 4.550 -0.022 0.000 0.324 214 Y C -0.781 175.177 175.900 0.097 0.000 1.123 214 Y CA -0.342 57.821 58.100 0.106 0.000 1.067 214 Y CB 1.782 40.296 38.460 0.091 0.000 1.230 214 Y HN 0.720 nan 8.280 nan 0.000 0.429 215 G N 2.205 110.921 108.800 -0.139 0.000 2.600 215 G HA2 0.632 4.579 3.960 -0.022 0.000 0.293 215 G HA3 0.632 4.579 3.960 -0.022 0.000 0.293 215 G C -1.811 173.081 174.900 -0.013 0.000 1.408 215 G CA -0.446 44.640 45.100 -0.023 0.000 0.782 215 G HN 0.888 nan 8.290 nan 0.000 0.482 216 A N -0.551 122.284 122.820 0.025 0.000 2.331 216 A HA 0.770 5.077 4.320 -0.022 0.000 0.283 216 A C -0.829 176.712 177.584 -0.072 0.000 1.142 216 A CA -0.076 51.985 52.037 0.041 0.000 0.812 216 A CB 0.881 19.917 19.000 0.060 0.000 1.074 216 A HN 0.714 nan 8.150 nan 0.000 0.497 217 L N 0.951 122.069 121.223 -0.176 0.000 2.350 217 L HA 0.684 5.011 4.340 -0.022 0.000 0.260 217 L C 0.052 176.851 176.870 -0.120 0.000 1.015 217 L CA -0.025 54.640 54.840 -0.292 0.000 0.821 217 L CB 2.265 43.903 42.059 -0.703 0.000 1.370 217 L HN 0.687 nan 8.230 nan 0.000 0.416 218 S N -0.023 115.606 115.700 -0.117 0.000 2.526 218 S HA 0.985 5.442 4.470 -0.022 0.000 0.293 218 S C -0.397 174.069 174.600 -0.224 0.000 1.092 218 S CA -0.281 57.888 58.200 -0.053 0.000 0.980 218 S CB 2.058 65.261 63.200 0.004 0.000 1.048 218 S HN 1.070 nan 8.310 nan 0.000 0.483 219 G N 0.479 109.213 108.800 -0.111 0.000 2.350 219 G HA2 0.251 4.198 3.960 -0.022 0.000 0.304 219 G HA3 0.251 4.198 3.960 -0.022 0.000 0.304 219 G C 0.350 175.350 174.900 0.167 0.000 1.421 219 G CA -0.035 44.924 45.100 -0.235 0.000 0.934 219 G HN 0.731 nan 8.290 nan 0.000 0.632 220 T N -1.611 113.074 114.554 0.219 0.000 2.977 220 T HA 0.153 4.490 4.350 -0.022 0.000 0.271 220 T C 2.491 177.271 174.700 0.134 0.000 1.105 220 T CA 2.065 64.280 62.100 0.192 0.000 1.116 220 T CB -0.140 68.820 68.868 0.152 0.000 0.878 220 T HN 1.752 nan 8.240 nan 0.000 0.509 221 A N 1.381 124.262 122.820 0.101 0.000 1.972 221 A HA 0.065 4.372 4.320 -0.022 0.000 0.219 221 A C 2.195 179.873 177.584 0.157 0.000 1.169 221 A CA 1.605 53.722 52.037 0.134 0.000 0.635 221 A CB -0.684 18.413 19.000 0.162 0.000 0.810 221 A HN 0.484 nan 8.150 nan 0.000 0.446 222 M N -0.751 118.946 119.600 0.162 0.000 2.388 222 M HA 0.196 4.663 4.480 -0.022 0.000 0.265 222 M C 2.238 178.711 176.300 0.288 0.000 1.088 222 M CA 1.131 56.559 55.300 0.213 0.000 1.134 222 M CB -0.478 32.249 32.600 0.213 0.000 1.384 222 M HN 0.394 nan 8.290 nan 0.000 0.447 223 A N -1.170 121.789 122.820 0.233 0.000 1.872 223 A HA -0.099 4.207 4.320 -0.022 0.000 0.214 223 A C 2.331 180.052 177.584 0.228 0.000 1.187 223 A CA 1.807 53.975 52.037 0.218 0.000 0.614 223 A CB -1.147 17.932 19.000 0.131 0.000 0.826 223 A HN 0.397 nan 8.150 nan 0.000 0.442 224 S N 0.149 115.947 115.700 0.162 0.000 2.368 224 S HA -0.133 4.324 4.470 -0.022 0.000 0.226 224 S C -0.105 174.566 174.600 0.119 0.000 1.044 224 S CA 1.998 60.274 58.200 0.127 0.000 1.062 224 S CB -0.864 62.400 63.200 0.107 0.000 0.931 224 S HN 0.501 nan 8.310 nan 0.000 0.440 225 P HA -0.054 nan 4.420 nan 0.000 0.223 225 P C 0.548 177.838 177.300 -0.016 0.000 1.151 225 P CA 1.307 64.418 63.100 0.019 0.000 0.787 225 P CB -0.325 31.349 31.700 -0.043 0.000 0.788 226 H N -0.274 118.814 119.070 0.029 0.000 2.352 226 H HA -0.096 4.447 4.556 -0.023 0.000 0.299 226 H C 2.001 177.354 175.328 0.041 0.000 1.097 226 H CA 1.602 57.666 56.048 0.026 0.000 1.311 226 H CB -1.042 28.732 29.762 0.020 0.000 1.377 226 H HN -0.080 nan 8.280 nan 0.000 0.504 227 V N 0.409 120.424 119.914 0.168 0.000 2.379 227 V HA -0.204 3.903 4.120 -0.022 0.000 0.245 227 V C 2.567 178.718 176.094 0.094 0.000 1.044 227 V CA 1.426 63.797 62.300 0.119 0.000 1.036 227 V CB -0.987 30.899 31.823 0.105 0.000 0.664 227 V HN 0.576 nan 8.190 nan 0.000 0.453 228 A N 0.879 123.749 122.820 0.083 0.000 1.883 228 A HA -0.122 4.184 4.320 -0.022 0.000 0.217 228 A C 2.435 180.058 177.584 0.065 0.000 1.186 228 A CA 2.104 54.184 52.037 0.072 0.000 0.624 228 A CB -1.330 17.709 19.000 0.064 0.000 0.822 228 A HN 0.517 nan 8.150 nan 0.000 0.444 229 G N -0.607 108.223 108.800 0.050 0.000 2.418 229 G HA2 -0.008 3.939 3.960 -0.022 0.000 0.217 229 G HA3 -0.008 3.939 3.960 -0.022 0.000 0.217 229 G C 1.761 176.704 174.900 0.072 0.000 1.158 229 G CA 1.549 46.678 45.100 0.048 0.000 0.771 229 G HN 0.834 nan 8.290 nan 0.000 0.545 230 A N 1.289 124.158 122.820 0.082 0.000 1.908 230 A HA 0.188 4.494 4.320 -0.022 0.000 0.218 230 A C 2.841 180.474 177.584 0.081 0.000 1.181 230 A CA 2.427 54.515 52.037 0.085 0.000 0.627 230 A CB -0.885 18.171 19.000 0.093 0.000 0.818 230 A HN 0.861 nan 8.150 nan 0.000 0.445 231 A N -0.225 122.646 122.820 0.084 0.000 1.908 231 A HA 0.113 4.420 4.320 -0.022 0.000 0.218 231 A C 2.502 180.126 177.584 0.067 0.000 1.181 231 A CA 2.251 54.339 52.037 0.085 0.000 0.627 231 A CB -0.996 18.056 19.000 0.087 0.000 0.818 231 A HN 1.090 nan 8.150 nan 0.000 0.445 232 A N -0.254 122.605 122.820 0.065 0.000 1.873 232 A HA -0.016 4.291 4.320 -0.022 0.000 0.215 232 A C 2.175 179.785 177.584 0.043 0.000 1.186 232 A CA 1.411 53.482 52.037 0.057 0.000 0.616 232 A CB -0.610 18.428 19.000 0.064 0.000 0.823 232 A HN 0.470 nan 8.150 nan 0.000 0.442 233 L N -0.631 120.627 121.223 0.058 0.000 1.989 233 L HA -0.238 4.089 4.340 -0.022 0.000 0.211 233 L C 2.557 179.409 176.870 -0.030 0.000 1.071 233 L CA 1.672 56.547 54.840 0.057 0.000 0.749 233 L CB -0.638 41.475 42.059 0.091 0.000 0.890 233 L HN 0.389 nan 8.230 nan 0.000 0.431 234 I N -0.379 120.176 120.570 -0.025 0.000 2.179 234 I HA -0.332 3.824 4.170 -0.022 0.000 0.242 234 I C 2.459 178.463 176.117 -0.189 0.000 1.088 234 I CA 1.397 62.640 61.300 -0.094 0.000 1.357 234 I CB -0.228 37.792 38.000 0.034 0.000 1.051 234 I HN 0.208 nan 8.210 nan 0.000 0.409 235 L N 0.285 121.460 121.223 -0.081 0.000 2.141 235 L HA -0.189 4.138 4.340 -0.022 0.000 0.209 235 L C 2.789 179.584 176.870 -0.126 0.000 1.094 235 L CA 1.532 56.326 54.840 -0.078 0.000 0.763 235 L CB -0.552 41.510 42.059 0.004 0.000 0.908 235 L HN 0.395 nan 8.230 nan 0.000 0.437 236 S N -0.310 115.325 115.700 -0.109 0.000 2.383 236 S HA -0.256 4.201 4.470 -0.022 0.000 0.227 236 S C 2.000 176.435 174.600 -0.275 0.000 1.026 236 S CA 1.262 59.410 58.200 -0.087 0.000 0.981 236 S CB -0.232 62.988 63.200 0.033 0.000 0.818 236 S HN 0.388 nan 8.310 nan 0.000 0.472 237 K N 0.635 120.665 120.400 -0.617 0.000 2.116 237 K HA -0.040 4.267 4.320 -0.022 0.000 0.203 237 K C 0.189 176.139 176.600 -1.083 0.000 1.052 237 K CA 0.971 56.450 56.287 -1.347 0.000 0.952 237 K CB 0.019 31.508 32.500 -1.684 0.000 0.729 237 K HN 0.478 nan 8.250 nan 0.000 0.446 238 H N 0.303 118.978 119.070 -0.659 0.000 2.348 238 H HA 0.178 4.721 4.556 -0.022 0.000 0.232 238 H C -2.182 172.894 175.328 -0.420 0.000 1.419 238 H CA -1.912 53.676 56.048 -0.767 0.000 1.416 238 H CB 1.516 30.186 29.762 -1.819 0.000 1.510 238 H HN 0.224 nan 8.280 nan 0.000 0.507 239 P HA -0.080 nan 4.420 nan 0.000 0.226 239 P C 0.841 178.164 177.300 0.038 0.000 1.153 239 P CA 0.790 63.867 63.100 -0.039 0.000 0.777 239 P CB 0.612 32.295 31.700 -0.029 0.000 0.794 240 N N -1.760 116.988 118.700 0.080 0.000 2.353 240 N HA -0.010 4.717 4.740 -0.022 0.000 0.185 240 N C 0.154 175.837 175.510 0.289 0.000 1.098 240 N CA 0.177 53.323 53.050 0.159 0.000 0.872 240 N CB -0.324 38.255 38.487 0.153 0.000 0.970 240 N HN 0.147 nan 8.380 nan 0.000 0.467 241 W N 2.215 123.528 121.300 0.022 0.000 2.190 241 W HA 0.177 4.823 4.660 -0.023 0.000 0.330 241 W C 1.207 177.727 176.519 0.001 0.000 1.299 241 W CA -1.104 56.237 57.345 -0.006 0.000 1.215 241 W CB -0.269 29.178 29.460 -0.023 0.000 1.147 241 W HN -0.151 nan 8.180 nan 0.000 0.563 242 T N -0.113 114.551 114.554 0.184 0.000 2.816 242 T HA 0.044 4.380 4.350 -0.022 0.000 0.282 242 T C 1.365 176.132 174.700 0.113 0.000 0.993 242 T CA -0.267 61.897 62.100 0.106 0.000 0.994 242 T CB 0.755 69.648 68.868 0.042 0.000 1.025 242 T HN 0.453 nan 8.240 nan 0.000 0.529 243 N N 1.169 119.917 118.700 0.080 0.000 2.094 243 N HA -0.183 4.544 4.740 -0.022 0.000 0.191 243 N C 1.491 177.035 175.510 0.057 0.000 1.023 243 N CA 2.217 55.311 53.050 0.074 0.000 0.857 243 N CB -1.821 36.700 38.487 0.056 0.000 1.013 243 N HN 0.708 nan 8.380 nan 0.000 0.426 244 T N 1.084 115.655 114.554 0.028 0.000 2.720 244 T HA -0.165 4.172 4.350 -0.022 0.000 0.268 244 T C 1.931 176.618 174.700 -0.021 0.000 1.037 244 T CA 1.716 63.817 62.100 0.001 0.000 1.144 244 T CB -0.305 68.553 68.868 -0.017 0.000 0.864 244 T HN 0.415 nan 8.240 nan 0.000 0.444 245 Q N 0.178 119.953 119.800 -0.041 0.000 2.119 245 Q HA -0.022 4.305 4.340 -0.022 0.000 0.201 245 Q C 2.625 178.605 176.000 -0.032 0.000 0.972 245 Q CA 0.918 56.635 55.803 -0.144 0.000 0.847 245 Q CB -0.355 28.212 28.738 -0.284 0.000 0.903 245 Q HN 0.345 nan 8.270 nan 0.000 0.433 246 V N 1.098 121.100 119.914 0.147 0.000 2.261 246 V HA -0.309 3.797 4.120 -0.022 0.000 0.246 246 V C 2.364 178.537 176.094 0.132 0.000 1.047 246 V CA 2.208 64.653 62.300 0.241 0.000 1.015 246 V CB -0.627 31.328 31.823 0.219 0.000 0.642 246 V HN 0.339 nan 8.190 nan 0.000 0.446 247 R N 0.247 120.796 120.500 0.080 0.000 2.080 247 R HA -0.183 4.144 4.340 -0.022 0.000 0.236 247 R C 2.463 178.783 176.300 0.033 0.000 1.137 247 R CA 2.207 58.340 56.100 0.056 0.000 0.943 247 R CB -0.462 29.863 30.300 0.042 0.000 0.846 247 R HN 0.500 nan 8.270 nan 0.000 0.431 248 S N 0.356 116.056 115.700 -0.001 0.000 2.370 248 S HA -0.190 4.267 4.470 -0.022 0.000 0.226 248 S C 2.016 176.602 174.600 -0.023 0.000 1.033 248 S CA 1.544 59.727 58.200 -0.029 0.000 1.011 248 S CB -0.312 62.843 63.200 -0.075 0.000 0.852 248 S HN 0.672 nan 8.310 nan 0.000 0.457 249 S N 2.072 117.760 115.700 -0.019 0.000 2.368 249 S HA -0.045 4.411 4.470 -0.022 0.000 0.225 249 S C 1.850 176.493 174.600 0.071 0.000 1.030 249 S CA 1.023 59.239 58.200 0.027 0.000 0.999 249 S CB -0.747 62.543 63.200 0.150 0.000 0.844 249 S HN 0.424 nan 8.310 nan 0.000 0.459 250 L N 1.153 122.427 121.223 0.085 0.000 2.056 250 L HA -0.048 4.278 4.340 -0.022 0.000 0.207 250 L C 2.991 179.894 176.870 0.055 0.000 1.078 250 L CA 1.742 56.630 54.840 0.079 0.000 0.749 250 L CB -0.517 41.592 42.059 0.084 0.000 0.901 250 L HN 0.403 nan 8.230 nan 0.000 0.433 251 E N 0.043 120.268 120.200 0.041 0.000 2.046 251 E HA -0.156 4.181 4.350 -0.022 0.000 0.190 251 E C 1.767 178.380 176.600 0.022 0.000 0.982 251 E CA 1.310 57.728 56.400 0.030 0.000 0.800 251 E CB -0.139 29.574 29.700 0.022 0.000 0.756 251 E HN 0.580 nan 8.360 nan 0.000 0.449 252 N N 0.011 118.719 118.700 0.012 0.000 2.459 252 N HA -0.080 4.646 4.740 -0.022 0.000 0.181 252 N C 1.299 176.816 175.510 0.011 0.000 1.046 252 N CA 1.271 54.323 53.050 0.003 0.000 0.904 252 N CB 0.210 38.687 38.487 -0.017 0.000 0.964 252 N HN 0.124 nan 8.380 nan 0.000 0.444 253 T N -2.634 111.935 114.554 0.024 0.000 3.092 253 T HA 0.458 4.795 4.350 -0.022 0.000 0.258 253 T C 0.530 175.249 174.700 0.032 0.000 1.031 253 T CA -0.653 61.466 62.100 0.030 0.000 0.925 253 T CB 0.182 69.078 68.868 0.047 0.000 1.036 253 T HN 0.082 nan 8.240 nan 0.000 0.544 254 A N 1.630 124.468 122.820 0.030 0.000 2.466 254 A HA 0.494 4.801 4.320 -0.022 0.000 0.238 254 A C 0.566 178.160 177.584 0.017 0.000 1.074 254 A CA -0.206 51.849 52.037 0.030 0.000 0.774 254 A CB -0.137 18.883 19.000 0.034 0.000 1.015 254 A HN 0.393 nan 8.150 nan 0.000 0.498 255 T N 2.871 117.432 114.554 0.011 0.000 2.727 255 T HA 0.200 4.537 4.350 -0.022 0.000 0.295 255 T C 0.353 175.039 174.700 -0.024 0.000 0.915 255 T CA -0.075 62.021 62.100 -0.006 0.000 1.066 255 T CB 0.089 68.952 68.868 -0.007 0.000 0.891 255 T HN 0.601 nan 8.240 nan 0.000 0.516 256 K N 3.449 123.830 120.400 -0.032 0.000 2.451 256 K HA 0.140 4.446 4.320 -0.022 0.000 0.280 256 K C 0.283 176.811 176.600 -0.120 0.000 1.020 256 K CA -0.025 56.231 56.287 -0.052 0.000 1.008 256 K CB 0.261 32.740 32.500 -0.035 0.000 0.917 256 K HN 0.582 nan 8.250 nan 0.000 0.478 257 L N 3.495 124.586 121.223 -0.220 0.000 3.066 257 L HA 0.205 4.531 4.340 -0.022 0.000 0.265 257 L C 0.404 176.936 176.870 -0.563 0.000 1.232 257 L CA -0.226 54.339 54.840 -0.460 0.000 1.031 257 L CB 0.472 42.097 42.059 -0.723 0.000 1.379 257 L HN 1.054 nan 8.230 nan 0.000 0.563 258 G N 1.448 110.099 108.800 -0.250 0.000 2.345 258 G HA2 -0.218 3.729 3.960 -0.022 0.000 0.205 258 G HA3 -0.218 3.729 3.960 -0.022 0.000 0.205 258 G C -0.552 174.354 174.900 0.009 0.000 0.534 258 G CA 0.241 45.277 45.100 -0.106 0.000 0.968 258 G HN 0.596 nan 8.290 nan 0.000 0.330 259 D N 0.182 120.678 120.400 0.159 0.000 3.473 259 D HA -0.031 4.596 4.640 -0.022 0.000 0.121 259 D C 1.124 177.647 176.300 0.372 0.000 0.800 259 D CA 0.835 55.029 54.000 0.323 0.000 2.009 259 D CB -1.083 39.975 40.800 0.431 0.000 0.933 259 D HN 0.907 nan 8.370 nan 0.000 0.900 260 S N 0.202 116.029 115.700 0.211 0.000 2.383 260 S HA -0.193 4.264 4.470 -0.022 0.000 0.227 260 S C 1.968 176.627 174.600 0.099 0.000 1.026 260 S CA 0.589 58.878 58.200 0.149 0.000 0.981 260 S CB -0.339 62.916 63.200 0.091 0.000 0.818 260 S HN 0.460 nan 8.310 nan 0.000 0.472 261 F N 1.350 121.242 119.950 -0.097 0.000 2.192 261 F HA -0.146 4.368 4.527 -0.021 0.000 0.301 261 F C 1.763 177.363 175.800 -0.334 0.000 1.079 261 F CA 1.503 59.336 58.000 -0.278 0.000 1.303 261 F CB -0.155 38.557 39.000 -0.480 0.000 1.024 261 F HN 0.171 nan 8.300 nan 0.000 0.494 262 Y N -3.055 117.223 120.300 -0.037 0.000 2.524 262 Y HA 0.111 4.648 4.550 -0.022 0.000 0.270 262 Y C 0.817 176.413 175.900 -0.505 0.000 1.094 262 Y CA 0.489 58.388 58.100 -0.334 0.000 1.276 262 Y CB -0.282 37.939 38.460 -0.398 0.000 1.130 262 Y HN 0.037 nan 8.280 nan 0.000 0.536 263 Y N -1.259 119.105 120.300 0.107 0.000 2.563 263 Y HA 0.435 4.972 4.550 -0.022 0.000 0.250 263 Y C 1.666 177.575 175.900 0.015 0.000 1.126 263 Y CA -0.297 57.834 58.100 0.050 0.000 1.231 263 Y CB 0.374 38.871 38.460 0.063 0.000 1.288 263 Y HN 0.082 nan 8.280 nan 0.000 0.537 264 G N 1.480 110.353 108.800 0.122 0.000 2.614 264 G HA2 -0.377 3.570 3.960 -0.022 0.000 0.303 264 G HA3 -0.377 3.570 3.960 -0.022 0.000 0.303 264 G C 1.218 176.176 174.900 0.097 0.000 1.270 264 G CA 0.702 45.847 45.100 0.076 0.000 0.988 264 G HN 0.217 nan 8.290 nan 0.000 0.551 265 K N 2.415 122.855 120.400 0.067 0.000 2.365 265 K HA 0.275 4.582 4.320 -0.022 0.000 0.199 265 K C 1.523 178.154 176.600 0.052 0.000 1.045 265 K CA 1.603 57.921 56.287 0.052 0.000 0.962 265 K CB -0.321 32.201 32.500 0.037 0.000 0.759 265 K HN 1.965 nan 8.250 nan 0.000 0.469 266 G N 1.020 109.867 108.800 0.079 0.000 2.378 266 G HA2 -0.187 3.760 3.960 -0.022 0.000 0.198 266 G HA3 -0.187 3.760 3.960 -0.022 0.000 0.198 266 G C -1.514 173.424 174.900 0.065 0.000 1.223 266 G CA -0.516 44.623 45.100 0.065 0.000 1.088 266 G HN 0.131 nan 8.290 nan 0.000 0.530 267 L N 1.752 122.998 121.223 0.039 0.000 2.319 267 L HA 0.685 5.011 4.340 -0.022 0.000 0.280 267 L C 1.183 178.076 176.870 0.038 0.000 1.099 267 L CA -0.549 54.316 54.840 0.041 0.000 0.828 267 L CB 0.393 42.468 42.059 0.026 0.000 1.150 267 L HN 0.868 nan 8.230 nan 0.000 0.442 268 I N 2.032 122.629 120.570 0.046 0.000 2.813 268 I HA 0.231 4.388 4.170 -0.022 0.000 0.287 268 I C -0.024 176.121 176.117 0.047 0.000 1.196 268 I CA 0.198 61.529 61.300 0.051 0.000 1.421 268 I CB 0.257 38.296 38.000 0.065 0.000 1.365 268 I HN 0.758 nan 8.210 nan 0.000 0.591 269 N N 4.839 123.568 118.700 0.050 0.000 2.617 269 N HA 0.259 4.986 4.740 -0.022 0.000 0.263 269 N C 0.151 175.694 175.510 0.056 0.000 1.074 269 N CA -0.655 52.422 53.050 0.045 0.000 0.841 269 N CB 1.643 40.153 38.487 0.038 0.000 1.221 269 N HN 0.583 nan 8.380 nan 0.000 0.529 270 V N 2.378 122.323 119.914 0.052 0.000 2.427 270 V HA -0.135 3.971 4.120 -0.022 0.000 0.248 270 V C 2.245 178.375 176.094 0.060 0.000 1.051 270 V CA 1.676 64.011 62.300 0.059 0.000 1.048 270 V CB -0.561 31.289 31.823 0.045 0.000 0.666 270 V HN 0.696 nan 8.190 nan 0.000 0.456 271 E N 0.836 121.063 120.200 0.045 0.000 2.049 271 E HA -0.301 4.036 4.350 -0.022 0.000 0.198 271 E C 2.246 178.889 176.600 0.071 0.000 1.007 271 E CA 1.832 58.262 56.400 0.050 0.000 0.809 271 E CB -0.259 29.463 29.700 0.036 0.000 0.749 271 E HN 0.557 nan 8.360 nan 0.000 0.450 272 A N 1.019 123.879 122.820 0.067 0.000 1.902 272 A HA -0.068 4.239 4.320 -0.022 0.000 0.217 272 A C 2.387 180.035 177.584 0.106 0.000 1.181 272 A CA 1.819 53.901 52.037 0.075 0.000 0.623 272 A CB -0.747 18.287 19.000 0.055 0.000 0.818 272 A HN 0.433 nan 8.150 nan 0.000 0.443 273 A N -0.391 122.498 122.820 0.116 0.000 2.019 273 A HA 0.284 4.591 4.320 -0.022 0.000 0.219 273 A C 1.738 179.490 177.584 0.280 0.000 1.164 273 A CA 1.455 53.594 52.037 0.171 0.000 0.644 273 A CB -0.663 18.431 19.000 0.156 0.000 0.805 273 A HN 1.161 nan 8.150 nan 0.000 0.449 274 A N 0.573 123.521 122.820 0.214 0.000 3.215 274 A HA 0.460 4.767 4.320 -0.022 0.000 0.269 274 A C 0.322 178.140 177.584 0.391 0.000 1.517 274 A CA -0.555 51.615 52.037 0.222 0.000 1.221 274 A CB -0.254 18.780 19.000 0.057 0.000 1.160 274 A HN 0.447 nan 8.150 nan 0.000 0.620 275 Q N 0.000 120.059 119.800 0.432 0.000 2.315 275 Q HA 0.000 4.327 4.340 -0.022 0.000 0.214 275 Q CA 0.000 56.003 55.803 0.334 0.000 1.022 275 Q CB 0.000 28.867 28.738 0.215 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481