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 1w4c_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIHLYDAKSF AKLRAAQYAA FHTDAPGSWF DHTSGVLESV EDGTPVLAIG DATA SEQUENCE VESGDAIVFD KNAQRIVAYK EKSVKAEDGS VSVVQVENGF MKQGHRGWLV DATA SEQUENCE DLTGELVGCS PVVAEFGGHR YASGMVIVTG KGNSGKTPLV HALGEALGGK DATA SEQUENCE DKYATVRFGE PLSGYNTDFN VFVDDIARAM LQHRVIVIDS LKNVIXXXXX DATA SEQUENCE XXXXXXISRG AFDLLSDIGA MAASRGCVVI ASLNPTSNDD KIVELVKEAS DATA SEQUENCE RSNSTSLVIS TDVDGEWQVL TRTGEGLQRL THTLQTSYGE HSVLTIHTSX DATA SEQUENCE XXXXXQASGK AIQTVIKNDE L 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.191 176.300 -0.182 0.000 1.140 1 M CA 0.000 55.228 55.300 -0.120 0.000 0.988 1 M CB 0.000 32.494 32.600 -0.177 0.000 1.302 2 I N -0.754 119.686 120.570 -0.216 0.000 2.577 2 I HA 0.640 4.810 4.170 0.000 0.000 0.300 2 I C -1.092 174.791 176.117 -0.390 0.000 0.990 2 I CA -0.421 60.774 61.300 -0.175 0.000 1.283 2 I CB 1.280 39.231 38.000 -0.083 0.000 1.411 2 I HN 0.576 nan 8.210 nan 0.000 0.515 3 H N 5.512 124.524 119.070 -0.096 0.000 2.622 3 H HA 0.573 5.129 4.556 0.000 0.000 0.363 3 H C -0.895 174.160 175.328 -0.455 0.000 1.151 3 H CA -0.621 55.262 56.048 -0.276 0.000 1.184 3 H CB 2.516 32.089 29.762 -0.314 0.000 1.643 3 H HN 0.513 nan 8.280 nan 0.000 0.531 4 L N 2.610 123.600 121.223 -0.389 0.000 2.331 4 L HA 0.444 4.784 4.340 0.000 0.000 0.275 4 L C -0.995 175.579 176.870 -0.494 0.000 1.022 4 L CA -0.741 53.908 54.840 -0.318 0.000 0.812 4 L CB 0.866 42.847 42.059 -0.131 0.000 1.257 4 L HN 0.468 nan 8.230 nan 0.000 0.435 5 Y N -0.444 119.914 120.300 0.097 0.000 2.625 5 Y HA 0.482 5.032 4.550 0.000 0.000 0.338 5 Y C -0.756 175.187 175.900 0.071 0.000 1.123 5 Y CA -1.408 56.759 58.100 0.111 0.000 1.046 5 Y CB 1.813 40.376 38.460 0.172 0.000 1.299 5 Y HN 0.655 nan 8.280 nan 0.000 0.464 6 D N -0.836 119.733 120.400 0.281 0.000 2.592 6 D HA 0.602 5.242 4.640 0.000 0.000 0.263 6 D C 0.557 176.962 176.300 0.176 0.000 1.132 6 D CA -0.461 53.635 54.000 0.159 0.000 0.996 6 D CB 0.985 41.852 40.800 0.111 0.000 1.442 6 D HN 0.610 nan 8.370 nan 0.000 0.486 7 A N 0.311 123.201 122.820 0.115 0.000 1.903 7 A HA -0.281 4.039 4.320 0.000 0.000 0.219 7 A C 1.795 179.473 177.584 0.157 0.000 1.191 7 A CA 2.015 54.129 52.037 0.129 0.000 0.638 7 A CB -0.858 18.189 19.000 0.078 0.000 0.823 7 A HN 0.585 nan 8.150 nan 0.000 0.451 8 K N -0.014 120.458 120.400 0.119 0.000 2.002 8 K HA -0.130 4.190 4.320 0.000 0.000 0.209 8 K C 2.490 179.158 176.600 0.114 0.000 1.048 8 K CA 1.736 58.081 56.287 0.097 0.000 0.930 8 K CB -0.296 32.248 32.500 0.073 0.000 0.714 8 K HN 0.683 nan 8.250 nan 0.000 0.438 9 S N 0.867 116.667 115.700 0.166 0.000 2.382 9 S HA -0.170 4.300 4.470 0.000 0.000 0.228 9 S C 1.932 176.648 174.600 0.194 0.000 1.027 9 S CA 0.833 59.158 58.200 0.208 0.000 0.991 9 S CB -0.574 62.807 63.200 0.302 0.000 0.823 9 S HN 0.286 nan 8.310 nan 0.000 0.469 10 F N 3.158 123.120 119.950 0.020 0.000 2.102 10 F HA 0.126 4.653 4.527 0.000 0.000 0.298 10 F C 2.567 178.292 175.800 -0.126 0.000 1.105 10 F CA 0.721 58.602 58.000 -0.199 0.000 1.239 10 F CB -0.997 37.893 39.000 -0.184 0.000 0.991 10 F HN 0.272 nan 8.300 nan 0.000 0.474 11 A N 0.251 123.033 122.820 -0.063 0.000 1.940 11 A HA -0.218 4.102 4.320 0.000 0.000 0.219 11 A C 2.279 179.764 177.584 -0.166 0.000 1.176 11 A CA 1.895 53.849 52.037 -0.138 0.000 0.631 11 A CB -0.689 18.305 19.000 -0.009 0.000 0.814 11 A HN 0.465 nan 8.150 nan 0.000 0.446 12 K N -0.980 119.364 120.400 -0.093 0.000 2.057 12 K HA -0.102 4.218 4.320 0.000 0.000 0.206 12 K C 1.952 178.490 176.600 -0.105 0.000 1.050 12 K CA 1.319 57.567 56.287 -0.065 0.000 0.935 12 K CB -0.397 32.100 32.500 -0.005 0.000 0.715 12 K HN 0.408 nan 8.250 nan 0.000 0.439 13 L N 1.668 122.789 121.223 -0.169 0.000 2.012 13 L HA -0.197 4.144 4.340 0.000 0.000 0.210 13 L C 2.165 178.891 176.870 -0.240 0.000 1.073 13 L CA 1.734 56.454 54.840 -0.199 0.000 0.748 13 L CB -0.320 41.550 42.059 -0.315 0.000 0.891 13 L HN 0.046 nan 8.230 nan 0.000 0.431 14 R N -0.103 120.151 120.500 -0.410 0.000 2.081 14 R HA -0.080 4.260 4.340 0.000 0.000 0.235 14 R C 2.207 178.449 176.300 -0.096 0.000 1.131 14 R CA 1.398 57.316 56.100 -0.304 0.000 0.960 14 R CB -1.188 28.854 30.300 -0.430 0.000 0.856 14 R HN 0.582 nan 8.270 nan 0.000 0.436 15 A N 0.994 123.756 122.820 -0.097 0.000 1.902 15 A HA -0.078 4.242 4.320 0.000 0.000 0.217 15 A C 2.386 180.011 177.584 0.068 0.000 1.181 15 A CA 1.836 53.861 52.037 -0.020 0.000 0.623 15 A CB -0.548 18.423 19.000 -0.049 0.000 0.818 15 A HN 0.355 nan 8.150 nan 0.000 0.443 16 A N -0.672 122.166 122.820 0.031 0.000 1.898 16 A HA -0.197 4.123 4.320 0.000 0.000 0.216 16 A C 2.121 179.772 177.584 0.112 0.000 1.181 16 A CA 1.653 53.730 52.037 0.067 0.000 0.620 16 A CB -0.579 18.444 19.000 0.038 0.000 0.819 16 A HN 0.652 nan 8.150 nan 0.000 0.442 17 Q N -1.995 117.853 119.800 0.080 0.000 2.084 17 Q HA -0.208 4.132 4.340 0.000 0.000 0.202 17 Q C 2.012 178.096 176.000 0.140 0.000 0.978 17 Q CA 1.807 57.661 55.803 0.085 0.000 0.844 17 Q CB -0.397 28.353 28.738 0.020 0.000 0.898 17 Q HN 0.814 nan 8.270 nan 0.000 0.426 18 Y N 0.928 121.270 120.300 0.070 0.000 2.165 18 Y HA -0.279 4.271 4.550 0.000 0.000 0.286 18 Y C 2.231 178.272 175.900 0.236 0.000 1.155 18 Y CA 1.505 59.713 58.100 0.181 0.000 1.164 18 Y CB -0.309 38.226 38.460 0.125 0.000 0.978 18 Y HN 0.105 nan 8.280 nan 0.000 0.513 19 A N 0.182 123.205 122.820 0.339 0.000 1.930 19 A HA -0.059 4.261 4.320 0.000 0.000 0.217 19 A C 2.368 180.035 177.584 0.139 0.000 1.175 19 A CA 1.465 53.644 52.037 0.237 0.000 0.627 19 A CB -1.407 17.702 19.000 0.181 0.000 0.815 19 A HN 0.572 nan 8.150 nan 0.000 0.443 20 A N -1.762 121.145 122.820 0.145 0.000 2.076 20 A HA -0.026 4.294 4.320 0.000 0.000 0.220 20 A C 1.882 179.499 177.584 0.055 0.000 1.160 20 A CA 1.722 53.847 52.037 0.146 0.000 0.653 20 A CB -0.501 18.607 19.000 0.179 0.000 0.801 20 A HN 0.757 nan 8.150 nan 0.000 0.455 21 F N -1.793 118.061 119.950 -0.160 0.000 2.490 21 F HA 0.171 4.698 4.527 0.000 0.000 0.280 21 F C 2.286 177.887 175.800 -0.331 0.000 1.030 21 F CA 0.874 58.692 58.000 -0.304 0.000 1.367 21 F CB 0.037 38.738 39.000 -0.499 0.000 1.131 21 F HN 0.260 nan 8.300 nan 0.000 0.632 22 H N -0.796 118.145 119.070 -0.214 0.000 2.415 22 H HA 0.039 4.595 4.556 0.000 0.000 0.297 22 H C 2.006 177.244 175.328 -0.151 0.000 1.048 22 H CA 2.055 57.951 56.048 -0.253 0.000 1.365 22 H CB -0.339 29.266 29.762 -0.262 0.000 1.421 22 H HN 0.387 nan 8.280 nan 0.000 0.533 23 T N -2.458 112.130 114.554 0.056 0.000 2.987 23 T HA 0.044 4.394 4.350 0.000 0.000 0.248 23 T C 0.587 175.296 174.700 0.015 0.000 0.997 23 T CA -0.355 61.773 62.100 0.047 0.000 1.013 23 T CB 0.183 69.110 68.868 0.099 0.000 1.077 23 T HN -0.118 nan 8.240 nan 0.000 0.483 24 D N 2.691 123.103 120.400 0.020 0.000 2.406 24 D HA 0.456 5.096 4.640 0.000 0.000 0.234 24 D C 0.274 176.577 176.300 0.005 0.000 1.196 24 D CA 0.422 54.441 54.000 0.031 0.000 0.881 24 D CB 0.452 41.297 40.800 0.074 0.000 1.205 24 D HN 0.607 nan 8.370 nan 0.000 0.453 25 A N 2.225 125.059 122.820 0.023 0.000 2.409 25 A HA 0.383 4.703 4.320 0.000 0.000 0.262 25 A C -2.164 175.437 177.584 0.027 0.000 1.113 25 A CA -1.169 50.878 52.037 0.018 0.000 0.790 25 A CB -0.026 18.992 19.000 0.029 0.000 1.046 25 A HN 0.307 nan 8.150 nan 0.000 0.496 26 P HA 0.153 nan 4.420 nan 0.000 0.258 26 P C 1.096 178.430 177.300 0.057 0.000 1.172 26 P CA 2.154 65.261 63.100 0.012 0.000 0.762 26 P CB 0.459 32.161 31.700 0.004 0.000 0.764 27 G N 2.811 111.664 108.800 0.089 0.000 2.179 27 G HA2 -0.324 3.636 3.960 0.000 0.000 0.260 27 G HA3 -0.324 3.636 3.960 0.000 0.000 0.260 27 G C 1.314 176.347 174.900 0.221 0.000 0.977 27 G CA 0.597 45.787 45.100 0.149 0.000 0.641 27 G HN 0.556 nan 8.290 nan 0.000 0.533 28 S N -1.157 114.653 115.700 0.183 0.000 2.383 28 S HA -0.102 4.368 4.470 0.000 0.000 0.227 28 S C 1.870 176.613 174.600 0.238 0.000 1.026 28 S CA 1.443 59.746 58.200 0.172 0.000 0.981 28 S CB -0.483 62.783 63.200 0.111 0.000 0.818 28 S HN 0.776 nan 8.310 nan 0.000 0.472 29 W N 1.780 123.131 121.300 0.085 0.000 2.358 29 W HA -0.134 4.526 4.660 0.000 0.000 0.303 29 W C 1.896 178.489 176.519 0.123 0.000 1.208 29 W CA 1.069 58.466 57.345 0.087 0.000 1.274 29 W CB -0.777 28.722 29.460 0.065 0.000 1.138 29 W HN 0.376 nan 8.180 nan 0.000 0.515 30 F N 2.269 122.416 119.950 0.329 0.000 2.069 30 F HA -0.259 4.268 4.527 0.000 0.000 0.298 30 F C 2.121 177.978 175.800 0.095 0.000 1.113 30 F CA 2.590 60.706 58.000 0.193 0.000 1.214 30 F CB -0.850 38.223 39.000 0.121 0.000 0.978 30 F HN -0.279 nan 8.300 nan 0.000 0.474 31 D N -0.850 119.619 120.400 0.115 0.000 2.133 31 D HA -0.255 4.385 4.640 0.000 0.000 0.195 31 D C 2.330 178.555 176.300 -0.125 0.000 0.997 31 D CA 1.694 55.672 54.000 -0.035 0.000 0.840 31 D CB -0.813 40.035 40.800 0.080 0.000 0.947 31 D HN 0.497 nan 8.370 nan 0.000 0.452 32 H N 0.504 119.485 119.070 -0.149 0.000 2.321 32 H HA -0.117 4.439 4.556 0.000 0.000 0.300 32 H C 1.919 177.078 175.328 -0.282 0.000 1.087 32 H CA 2.428 58.344 56.048 -0.220 0.000 1.319 32 H CB 0.089 29.678 29.762 -0.288 0.000 1.379 32 H HN 0.232 nan 8.280 nan 0.000 0.501 33 T N -1.904 112.441 114.554 -0.348 0.000 2.915 33 T HA -0.061 4.289 4.350 0.000 0.000 0.269 33 T C 2.324 176.743 174.700 -0.469 0.000 1.071 33 T CA 1.236 63.080 62.100 -0.426 0.000 1.132 33 T CB -0.487 68.205 68.868 -0.293 0.000 0.878 33 T HN 0.154 nan 8.240 nan 0.000 0.479 34 S N 1.288 116.680 115.700 -0.515 0.000 2.382 34 S HA 0.063 4.533 4.470 0.000 0.000 0.228 34 S C 2.370 176.773 174.600 -0.330 0.000 1.027 34 S CA 1.108 59.029 58.200 -0.464 0.000 0.991 34 S CB -1.039 61.858 63.200 -0.506 0.000 0.823 34 S HN 0.791 nan 8.310 nan 0.000 0.469 35 G N 1.143 109.739 108.800 -0.340 0.000 2.421 35 G HA2 -0.152 3.808 3.960 0.000 0.000 0.216 35 G HA3 -0.152 3.808 3.960 0.000 0.000 0.216 35 G C 1.456 176.180 174.900 -0.293 0.000 1.171 35 G CA 0.975 45.903 45.100 -0.286 0.000 0.775 35 G HN 0.422 nan 8.290 nan 0.000 0.543 36 V N 0.938 120.614 119.914 -0.396 0.000 2.343 36 V HA -0.135 3.985 4.120 0.000 0.000 0.247 36 V C 2.914 178.878 176.094 -0.217 0.000 1.051 36 V CA 1.459 63.571 62.300 -0.313 0.000 1.036 36 V CB -0.400 31.206 31.823 -0.361 0.000 0.654 36 V HN 0.336 nan 8.190 nan 0.000 0.451 37 L N -0.380 120.704 121.223 -0.231 0.000 2.093 37 L HA -0.167 4.173 4.340 0.000 0.000 0.208 37 L C 2.543 179.347 176.870 -0.111 0.000 1.085 37 L CA 1.557 56.304 54.840 -0.155 0.000 0.755 37 L CB -0.587 41.372 42.059 -0.165 0.000 0.904 37 L HN 0.392 nan 8.230 nan 0.000 0.435 38 E N -0.290 119.832 120.200 -0.130 0.000 2.204 38 E HA -0.164 4.186 4.350 0.000 0.000 0.194 38 E C 2.019 178.573 176.600 -0.076 0.000 0.989 38 E CA 1.321 57.664 56.400 -0.095 0.000 0.824 38 E CB -0.063 29.576 29.700 -0.103 0.000 0.756 38 E HN 0.471 nan 8.360 nan 0.000 0.477 39 S N 0.298 115.944 115.700 -0.090 0.000 2.650 39 S HA 0.057 4.527 4.470 0.000 0.000 0.219 39 S C 0.763 175.334 174.600 -0.048 0.000 0.960 39 S CA -0.419 57.740 58.200 -0.069 0.000 0.925 39 S CB -0.067 63.083 63.200 -0.083 0.000 0.775 39 S HN -0.109 nan 8.310 nan 0.000 0.525 40 V N 2.471 122.360 119.914 -0.043 0.000 2.775 40 V HA 0.124 4.244 4.120 0.000 0.000 0.299 40 V C 1.321 177.411 176.094 -0.006 0.000 1.062 40 V CA -0.202 62.086 62.300 -0.020 0.000 1.063 40 V CB 0.858 32.673 31.823 -0.012 0.000 0.994 40 V HN 0.493 nan 8.190 nan 0.000 0.483 41 E N 1.397 121.603 120.200 0.009 0.000 2.526 41 E HA -0.091 4.259 4.350 0.000 0.000 0.205 41 E C -0.467 176.148 176.600 0.024 0.000 1.104 41 E CA 0.413 56.824 56.400 0.018 0.000 0.899 41 E CB -0.332 29.389 29.700 0.034 0.000 0.838 41 E HN 0.894 nan 8.360 nan 0.000 0.564 42 D N -1.780 118.632 120.400 0.019 0.000 10.484 42 D HA -0.141 4.499 4.640 0.000 0.000 0.318 42 D C 0.739 177.063 176.300 0.041 0.000 3.002 42 D CA 1.075 55.088 54.000 0.021 0.000 2.679 42 D CB -0.577 40.232 40.800 0.015 0.000 1.149 42 D HN 0.258 nan 8.370 nan 0.000 0.891 43 G N 1.052 109.874 108.800 0.038 0.000 2.212 43 G HA2 -0.331 3.629 3.960 0.000 0.000 0.266 43 G HA3 -0.331 3.629 3.960 0.000 0.000 0.266 43 G C 0.525 175.468 174.900 0.072 0.000 0.978 43 G CA 0.686 45.822 45.100 0.060 0.000 0.632 43 G HN 0.797 nan 8.290 nan 0.000 0.537 44 T N 3.238 117.819 114.554 0.045 0.000 2.794 44 T HA 0.483 4.833 4.350 0.000 0.000 0.296 44 T C -2.160 172.476 174.700 -0.106 0.000 0.949 44 T CA -0.582 61.520 62.100 0.002 0.000 1.101 44 T CB 1.680 70.568 68.868 0.034 0.000 0.905 44 T HN 0.076 nan 8.240 nan 0.000 0.516 45 P HA 0.095 nan 4.420 nan 0.000 0.267 45 P C 0.694 177.938 177.300 -0.093 0.000 1.205 45 P CA -0.180 62.768 63.100 -0.253 0.000 0.765 45 P CB 0.570 31.994 31.700 -0.460 0.000 0.828 46 V N 1.886 121.802 119.914 0.004 0.000 3.539 46 V HA 0.368 4.488 4.120 0.000 0.000 0.262 46 V C 0.228 176.425 176.094 0.172 0.000 1.381 46 V CA 0.458 62.837 62.300 0.132 0.000 1.060 46 V CB 0.037 31.985 31.823 0.209 0.000 0.842 46 V HN 0.316 nan 8.190 nan 0.000 0.445 47 L N 1.397 122.631 121.223 0.020 0.000 2.455 47 L HA 0.892 5.232 4.340 0.000 0.000 0.264 47 L C -1.087 175.724 176.870 -0.098 0.000 0.968 47 L CA -0.315 54.414 54.840 -0.184 0.000 0.827 47 L CB 2.062 43.878 42.059 -0.405 0.000 1.317 47 L HN 0.305 nan 8.230 nan 0.000 0.407 48 A N 5.696 128.413 122.820 -0.171 0.000 2.356 48 A HA 0.780 5.100 4.320 0.000 0.000 0.310 48 A C -1.474 176.054 177.584 -0.093 0.000 1.075 48 A CA -0.459 51.519 52.037 -0.099 0.000 0.746 48 A CB 1.689 20.608 19.000 -0.135 0.000 1.221 48 A HN 0.706 nan 8.150 nan 0.000 0.443 49 I N 1.543 122.103 120.570 -0.017 0.000 2.769 49 I HA 0.675 4.845 4.170 0.000 0.000 0.298 49 I C 0.398 176.545 176.117 0.050 0.000 1.128 49 I CA -0.680 60.608 61.300 -0.020 0.000 1.031 49 I CB 2.088 40.044 38.000 -0.073 0.000 1.235 49 I HN 0.769 nan 8.210 nan 0.000 0.423 50 G N 5.773 114.620 108.800 0.078 0.000 2.390 50 G HA2 0.494 4.454 3.960 0.000 0.000 0.270 50 G HA3 0.494 4.454 3.960 0.000 0.000 0.270 50 G C -0.258 174.787 174.900 0.241 0.000 1.211 50 G CA -0.327 44.862 45.100 0.149 0.000 0.842 50 G HN 0.619 nan 8.290 nan 0.000 0.519 51 V N 0.709 120.781 119.914 0.264 0.000 3.234 51 V HA 0.477 4.597 4.120 0.000 0.000 0.317 51 V C 1.499 177.801 176.094 0.346 0.000 1.081 51 V CA -0.374 62.142 62.300 0.359 0.000 1.037 51 V CB 1.414 33.425 31.823 0.314 0.000 1.148 51 V HN 0.852 nan 8.190 nan 0.000 0.453 52 E N 1.024 121.445 120.200 0.368 0.000 2.108 52 E HA -0.278 4.072 4.350 0.000 0.000 0.203 52 E C 2.089 178.695 176.600 0.009 0.000 1.022 52 E CA 2.496 58.924 56.400 0.046 0.000 0.823 52 E CB -0.180 29.570 29.700 0.084 0.000 0.744 52 E HN 1.029 nan 8.360 nan 0.000 0.456 53 S N -1.750 113.984 115.700 0.057 0.000 2.447 53 S HA -0.005 4.465 4.470 0.000 0.000 0.233 53 S C 1.635 176.244 174.600 0.016 0.000 1.006 53 S CA 1.120 59.328 58.200 0.014 0.000 0.957 53 S CB 0.350 63.541 63.200 -0.015 0.000 0.773 53 S HN 0.570 nan 8.310 nan 0.000 0.507 54 G N 0.312 109.146 108.800 0.057 0.000 2.255 54 G HA2 -0.139 3.821 3.960 0.000 0.000 0.196 54 G HA3 -0.139 3.821 3.960 0.000 0.000 0.196 54 G C -0.282 174.663 174.900 0.075 0.000 0.998 54 G CA 0.010 45.148 45.100 0.064 0.000 0.656 54 G HN 0.512 nan 8.290 nan 0.000 0.490 55 D N 0.790 121.231 120.400 0.068 0.000 2.384 55 D HA 0.673 5.313 4.640 0.000 0.000 0.244 55 D C 0.670 177.081 176.300 0.186 0.000 1.251 55 D CA 0.994 55.050 54.000 0.094 0.000 0.961 55 D CB 1.215 42.013 40.800 -0.004 0.000 1.116 55 D HN 0.853 nan 8.370 nan 0.000 0.484 56 A N 0.144 123.098 122.820 0.224 0.000 2.435 56 A HA 0.674 4.994 4.320 0.000 0.000 0.304 56 A C -0.387 177.266 177.584 0.116 0.000 1.064 56 A CA -0.764 51.367 52.037 0.158 0.000 0.727 56 A CB 0.862 19.909 19.000 0.079 0.000 1.284 56 A HN 0.507 nan 8.150 nan 0.000 0.415 57 I N -0.509 120.058 120.570 -0.006 0.000 2.607 57 I HA 0.871 5.041 4.170 0.000 0.000 0.305 57 I C -0.865 175.103 176.117 -0.248 0.000 0.995 57 I CA -1.063 60.098 61.300 -0.232 0.000 1.148 57 I CB 1.806 39.613 38.000 -0.321 0.000 1.323 57 I HN 0.254 nan 8.210 nan 0.000 0.461 58 V N 3.849 123.506 119.914 -0.430 0.000 2.769 58 V HA 0.563 4.683 4.120 0.000 0.000 0.312 58 V C -0.699 175.052 176.094 -0.571 0.000 1.061 58 V CA -0.393 61.704 62.300 -0.338 0.000 0.931 58 V CB 1.745 33.418 31.823 -0.249 0.000 1.010 58 V HN 0.594 nan 8.190 nan 0.000 0.433 59 F N 1.265 121.123 119.950 -0.153 0.000 2.593 59 F HA 0.644 5.171 4.527 0.000 0.000 0.320 59 F C 0.081 175.823 175.800 -0.097 0.000 1.060 59 F CA -0.975 56.953 58.000 -0.120 0.000 0.940 59 F CB 1.597 40.528 39.000 -0.114 0.000 1.268 59 F HN 0.690 nan 8.300 nan 0.000 0.475 60 D N -0.666 119.809 120.400 0.125 0.000 2.478 60 D HA 0.241 4.881 4.640 0.000 0.000 0.263 60 D C 0.649 177.003 176.300 0.090 0.000 1.153 60 D CA -0.804 53.234 54.000 0.062 0.000 1.038 60 D CB 0.555 41.370 40.800 0.026 0.000 1.120 60 D HN 0.610 nan 8.370 nan 0.000 0.564 61 K N -0.549 119.886 120.400 0.058 0.000 2.360 61 K HA -0.169 4.151 4.320 0.000 0.000 0.201 61 K C 0.205 176.824 176.600 0.031 0.000 1.046 61 K CA 1.252 57.568 56.287 0.048 0.000 0.940 61 K CB -0.646 31.862 32.500 0.013 0.000 0.748 61 K HN 0.384 nan 8.250 nan 0.000 0.465 62 N N 0.516 119.237 118.700 0.036 0.000 2.279 62 N HA 0.226 4.966 4.740 0.000 0.000 0.226 62 N C -0.505 175.029 175.510 0.040 0.000 1.126 62 N CA 0.237 53.301 53.050 0.023 0.000 0.846 62 N CB 0.891 39.389 38.487 0.018 0.000 1.050 62 N HN 0.343 nan 8.380 nan 0.000 0.502 63 A N 0.713 123.571 122.820 0.063 0.000 2.826 63 A HA -0.278 4.042 4.320 0.000 0.000 0.274 63 A C 0.320 178.037 177.584 0.221 0.000 1.443 63 A CA 0.897 52.977 52.037 0.072 0.000 0.833 63 A CB -1.902 17.076 19.000 -0.036 0.000 1.023 63 A HN 0.578 nan 8.150 nan 0.000 0.600 64 Q N -0.633 119.284 119.800 0.194 0.000 2.271 64 Q HA 0.516 4.856 4.340 0.000 0.000 0.258 64 Q C 0.285 176.329 176.000 0.074 0.000 0.936 64 Q CA -0.853 55.028 55.803 0.130 0.000 0.909 64 Q CB 0.794 29.562 28.738 0.049 0.000 1.253 64 Q HN 0.570 nan 8.270 nan 0.000 0.440 65 R N 3.868 124.321 120.500 -0.079 0.000 2.491 65 R HA 0.222 4.562 4.340 0.000 0.000 0.283 65 R C -0.691 175.437 176.300 -0.287 0.000 1.072 65 R CA -0.018 55.821 56.100 -0.434 0.000 1.048 65 R CB 0.424 30.418 30.300 -0.510 0.000 0.983 65 R HN 0.605 nan 8.270 nan 0.000 0.450 66 I N 5.465 125.838 120.570 -0.329 0.000 2.304 66 I HA 0.035 4.205 4.170 0.000 0.000 0.291 66 I C 0.964 176.960 176.117 -0.201 0.000 1.018 66 I CA -0.246 60.935 61.300 -0.199 0.000 1.260 66 I CB 1.810 39.705 38.000 -0.175 0.000 1.390 66 I HN 0.563 nan 8.210 nan 0.000 0.475 67 V N 6.617 126.452 119.914 -0.132 0.000 2.825 67 V HA 0.362 4.482 4.120 0.000 0.000 0.246 67 V C 0.740 176.807 176.094 -0.046 0.000 1.068 67 V CA 0.921 63.151 62.300 -0.118 0.000 1.088 67 V CB 0.543 32.309 31.823 -0.095 0.000 0.733 67 V HN 0.762 nan 8.190 nan 0.000 0.468 68 A N -0.579 122.242 122.820 0.001 0.000 2.427 68 A HA 0.727 5.047 4.320 0.000 0.000 0.298 68 A C -1.761 175.902 177.584 0.132 0.000 1.036 68 A CA -0.427 51.638 52.037 0.046 0.000 0.701 68 A CB 1.335 20.348 19.000 0.022 0.000 1.250 68 A HN 0.547 nan 8.150 nan 0.000 0.412 69 Y N 1.864 122.146 120.300 -0.029 0.000 2.287 69 Y HA 0.376 4.926 4.550 0.000 0.000 0.321 69 Y C -0.472 175.420 175.900 -0.013 0.000 1.173 69 Y CA -0.434 57.652 58.100 -0.023 0.000 1.124 69 Y CB 1.293 39.735 38.460 -0.030 0.000 1.201 69 Y HN 0.708 nan 8.280 nan 0.000 0.421 70 K N 4.091 124.308 120.400 -0.303 0.000 2.382 70 K HA 0.017 4.337 4.320 0.000 0.000 0.275 70 K C -0.007 176.465 176.600 -0.214 0.000 1.009 70 K CA -0.144 56.016 56.287 -0.212 0.000 0.970 70 K CB 0.609 32.987 32.500 -0.203 0.000 0.934 70 K HN 0.750 nan 8.250 nan 0.000 0.479 71 E N 2.877 123.048 120.200 -0.048 0.000 2.708 71 E HA -0.186 4.164 4.350 0.000 0.000 0.260 71 E C -0.811 175.783 176.600 -0.010 0.000 0.937 71 E CA 0.897 57.307 56.400 0.016 0.000 0.953 71 E CB 0.462 30.173 29.700 0.019 0.000 0.915 71 E HN 0.361 nan 8.360 nan 0.000 0.487 72 K N 2.745 123.190 120.400 0.076 0.000 2.535 72 K HA 0.303 4.623 4.320 0.000 0.000 0.251 72 K C -1.638 175.022 176.600 0.100 0.000 0.942 72 K CA -0.636 55.695 56.287 0.073 0.000 0.798 72 K CB 1.712 34.277 32.500 0.108 0.000 1.267 72 K HN 0.448 nan 8.250 nan 0.000 0.434 73 S N 1.336 117.076 115.700 0.065 0.000 2.664 73 S HA 0.700 5.170 4.470 0.000 0.000 0.304 73 S C -1.205 173.430 174.600 0.058 0.000 1.099 73 S CA -0.736 57.502 58.200 0.063 0.000 1.003 73 S CB 1.926 65.154 63.200 0.045 0.000 1.092 73 S HN 0.352 nan 8.310 nan 0.000 0.525 74 V N 1.772 121.720 119.914 0.057 0.000 2.711 74 V HA 0.432 4.552 4.120 0.000 0.000 0.304 74 V C -0.611 175.508 176.094 0.041 0.000 1.097 74 V CA -0.799 61.531 62.300 0.050 0.000 0.906 74 V CB 1.989 33.847 31.823 0.059 0.000 1.015 74 V HN 0.791 nan 8.190 nan 0.000 0.427 75 K N 3.027 123.445 120.400 0.030 0.000 2.213 75 K HA 0.823 5.143 4.320 0.000 0.000 0.270 75 K C 0.038 176.648 176.600 0.017 0.000 1.002 75 K CA -0.177 56.123 56.287 0.022 0.000 0.868 75 K CB 1.619 34.128 32.500 0.015 0.000 1.093 75 K HN 0.911 nan 8.250 nan 0.000 0.454 76 A N 2.729 125.556 122.820 0.012 0.000 2.239 76 A HA 0.183 4.503 4.320 0.000 0.000 0.303 76 A C 0.839 178.419 177.584 -0.006 0.000 1.114 76 A CA -0.270 51.770 52.037 0.005 0.000 0.871 76 A CB 0.351 19.351 19.000 -0.000 0.000 1.201 76 A HN 0.974 nan 8.150 nan 0.000 0.506 77 E N -0.676 119.517 120.200 -0.011 0.000 2.204 77 E HA -0.209 4.141 4.350 0.000 0.000 0.194 77 E C 0.619 177.200 176.600 -0.032 0.000 0.989 77 E CA 1.308 57.698 56.400 -0.016 0.000 0.824 77 E CB -0.177 29.517 29.700 -0.011 0.000 0.756 77 E HN 0.602 nan 8.360 nan 0.000 0.477 78 D N 0.454 120.823 120.400 -0.051 0.000 2.309 78 D HA -0.107 4.533 4.640 0.000 0.000 0.212 78 D C 1.523 177.797 176.300 -0.043 0.000 0.968 78 D CA 1.630 55.588 54.000 -0.071 0.000 0.882 78 D CB -0.146 40.596 40.800 -0.096 0.000 0.918 78 D HN 0.447 nan 8.370 nan 0.000 0.503 79 G N -0.514 108.271 108.800 -0.026 0.000 2.241 79 G HA2 -0.294 3.666 3.960 0.000 0.000 0.244 79 G HA3 -0.294 3.666 3.960 0.000 0.000 0.244 79 G C 0.472 175.366 174.900 -0.010 0.000 0.998 79 G CA 0.743 45.834 45.100 -0.015 0.000 0.621 79 G HN 0.711 nan 8.290 nan 0.000 0.519 80 S N -0.185 115.506 115.700 -0.015 0.000 2.593 80 S HA 0.671 5.141 4.470 0.000 0.000 0.269 80 S C 0.284 174.888 174.600 0.007 0.000 1.334 80 S CA 0.133 58.329 58.200 -0.006 0.000 1.015 80 S CB 2.095 65.286 63.200 -0.016 0.000 0.912 80 S HN 1.931 nan 8.310 nan 0.000 0.541 81 V N -0.654 119.271 119.914 0.019 0.000 2.735 81 V HA 0.885 5.005 4.120 0.000 0.000 0.310 81 V C -0.253 175.871 176.094 0.050 0.000 1.061 81 V CA -0.600 61.719 62.300 0.032 0.000 0.913 81 V CB 1.409 33.250 31.823 0.031 0.000 1.005 81 V HN 1.196 nan 8.190 nan 0.000 0.428 82 S N 3.248 118.989 115.700 0.069 0.000 2.501 82 S HA 0.920 5.390 4.470 0.000 0.000 0.301 82 S C -0.627 174.030 174.600 0.094 0.000 1.096 82 S CA -0.694 57.568 58.200 0.102 0.000 1.063 82 S CB 1.629 64.913 63.200 0.140 0.000 1.042 82 S HN 1.278 nan 8.310 nan 0.000 0.494 83 V N 2.002 121.976 119.914 0.099 0.000 2.789 83 V HA 0.682 4.802 4.120 0.000 0.000 0.311 83 V C -0.777 175.369 176.094 0.085 0.000 1.073 83 V CA -0.711 61.642 62.300 0.089 0.000 0.921 83 V CB 1.870 33.738 31.823 0.075 0.000 1.009 83 V HN 0.876 nan 8.190 nan 0.000 0.426 84 V N 3.598 123.576 119.914 0.107 0.000 2.638 84 V HA 0.650 4.770 4.120 0.000 0.000 0.306 84 V C -0.645 175.564 176.094 0.192 0.000 1.052 84 V CA -0.436 61.916 62.300 0.086 0.000 0.885 84 V CB 1.768 33.592 31.823 0.001 0.000 0.999 84 V HN 0.960 nan 8.190 nan 0.000 0.424 85 Q N 3.070 122.955 119.800 0.143 0.000 2.280 85 Q HA 0.621 4.961 4.340 0.000 0.000 0.259 85 Q C -2.292 173.784 176.000 0.127 0.000 0.964 85 Q CA -0.338 55.578 55.803 0.188 0.000 0.844 85 Q CB 2.569 31.375 28.738 0.114 0.000 1.334 85 Q HN 0.586 nan 8.270 nan 0.000 0.423 86 V N 3.275 123.285 119.914 0.160 0.000 2.459 86 V HA 0.560 4.680 4.120 0.000 0.000 0.295 86 V C -0.587 175.556 176.094 0.082 0.000 1.029 86 V CA -0.530 61.818 62.300 0.080 0.000 0.874 86 V CB 1.705 33.543 31.823 0.024 0.000 0.985 86 V HN 0.782 nan 8.190 nan 0.000 0.438 87 E N 3.837 124.081 120.200 0.074 0.000 2.278 87 E HA 0.378 4.728 4.350 0.000 0.000 0.272 87 E C -0.037 176.621 176.600 0.096 0.000 0.890 87 E CA -0.581 55.862 56.400 0.071 0.000 0.770 87 E CB 1.080 30.821 29.700 0.068 0.000 1.212 87 E HN 0.738 nan 8.360 nan 0.000 0.415 88 N N 3.323 122.064 118.700 0.068 0.000 2.735 88 N HA -0.243 4.497 4.740 0.000 0.000 0.248 88 N C 0.486 176.048 175.510 0.088 0.000 1.083 88 N CA 2.089 55.192 53.050 0.089 0.000 0.703 88 N CB -1.129 37.436 38.487 0.129 0.000 1.005 88 N HN 0.947 nan 8.380 nan 0.000 0.550 89 G N -2.905 105.861 108.800 -0.057 0.000 2.176 89 G HA2 -0.277 3.683 3.960 0.000 0.000 0.253 89 G HA3 -0.277 3.683 3.960 0.000 0.000 0.253 89 G C 0.007 174.536 174.900 -0.619 0.000 0.979 89 G CA 0.412 45.318 45.100 -0.324 0.000 0.641 89 G HN 0.438 nan 8.290 nan 0.000 0.530 90 F N -0.297 119.625 119.950 -0.047 0.000 2.576 90 F HA 0.678 5.205 4.527 0.000 0.000 0.313 90 F C 0.537 176.316 175.800 -0.034 0.000 1.078 90 F CA -1.081 56.893 58.000 -0.044 0.000 0.921 90 F CB 1.738 40.725 39.000 -0.022 0.000 1.232 90 F HN 0.081 nan 8.300 nan 0.000 0.459 91 M N 2.909 122.591 119.600 0.137 0.000 2.269 91 M HA 0.077 4.557 4.480 0.000 0.000 0.350 91 M C 0.281 176.636 176.300 0.092 0.000 1.429 91 M CA 0.339 55.680 55.300 0.069 0.000 1.063 91 M CB 0.746 33.364 32.600 0.031 0.000 1.841 91 M HN 0.697 nan 8.290 nan 0.000 0.455 92 K N 2.595 123.039 120.400 0.073 0.000 2.335 92 K HA 0.247 4.567 4.320 0.000 0.000 0.195 92 K C -0.414 176.219 176.600 0.056 0.000 1.058 92 K CA 0.920 57.246 56.287 0.066 0.000 0.988 92 K CB 0.756 33.295 32.500 0.065 0.000 0.880 92 K HN 0.737 nan 8.250 nan 0.000 0.513 93 Q N -1.126 118.707 119.800 0.055 0.000 2.315 93 Q HA 0.563 4.903 4.340 0.000 0.000 0.273 93 Q C -0.736 175.290 176.000 0.042 0.000 1.053 93 Q CA -0.565 55.271 55.803 0.055 0.000 0.817 93 Q CB 2.492 31.267 28.738 0.062 0.000 1.326 93 Q HN 0.250 nan 8.270 nan 0.000 0.423 94 G N 1.302 110.134 108.800 0.053 0.000 2.293 94 G HA2 0.023 3.983 3.960 0.000 0.000 0.282 94 G HA3 0.023 3.983 3.960 0.000 0.000 0.282 94 G C -1.689 173.254 174.900 0.073 0.000 1.299 94 G CA -0.638 44.477 45.100 0.025 0.000 1.018 94 G HN 0.815 nan 8.290 nan 0.000 0.478 95 H N -0.664 118.425 119.070 0.032 0.000 2.977 95 H HA 0.729 5.285 4.556 0.000 0.000 0.350 95 H C -0.355 174.986 175.328 0.021 0.000 1.238 95 H CA -0.918 55.150 56.048 0.033 0.000 1.124 95 H CB 1.140 30.926 29.762 0.040 0.000 1.866 95 H HN 0.699 nan 8.280 nan 0.000 0.550 96 R N 0.102 120.692 120.500 0.150 0.000 2.582 96 R HA 0.460 4.800 4.340 0.000 0.000 0.271 96 R C 0.333 176.710 176.300 0.128 0.000 1.078 96 R CA 0.606 56.743 56.100 0.061 0.000 1.127 96 R CB 0.767 31.107 30.300 0.066 0.000 1.038 96 R HN 1.009 nan 8.270 nan 0.000 0.500 97 G N 1.233 110.010 108.800 -0.038 0.000 2.466 97 G HA2 -0.200 3.760 3.960 0.000 0.000 0.316 97 G HA3 -0.200 3.760 3.960 0.000 0.000 0.316 97 G C -1.475 173.332 174.900 -0.155 0.000 1.270 97 G CA -0.913 44.145 45.100 -0.071 0.000 0.982 97 G HN 0.571 nan 8.290 nan 0.000 0.506 98 W N 0.362 121.726 121.300 0.105 0.000 2.253 98 W HA 0.535 5.195 4.660 0.000 0.000 0.322 98 W C 1.543 178.108 176.519 0.077 0.000 1.342 98 W CA -0.439 56.950 57.345 0.072 0.000 1.218 98 W CB 0.515 30.026 29.460 0.086 0.000 1.205 98 W HN 0.402 nan 8.180 nan 0.000 0.551 99 L N 3.851 125.202 121.223 0.213 0.000 2.607 99 L HA 0.203 4.543 4.340 0.000 0.000 0.228 99 L C 0.075 177.028 176.870 0.139 0.000 1.123 99 L CA 0.042 54.926 54.840 0.074 0.000 0.890 99 L CB -0.470 41.549 42.059 -0.066 0.000 1.103 99 L HN 0.154 nan 8.230 nan 0.000 0.468 100 V N -0.816 119.222 119.914 0.207 0.000 2.789 100 V HA 0.216 4.337 4.120 0.000 0.000 0.311 100 V C -0.892 175.271 176.094 0.116 0.000 1.073 100 V CA -0.865 61.512 62.300 0.128 0.000 0.921 100 V CB 2.801 34.673 31.823 0.081 0.000 1.009 100 V HN -0.057 nan 8.190 nan 0.000 0.426 101 D N 2.939 123.382 120.400 0.072 0.000 2.358 101 D HA 0.263 4.903 4.640 0.000 0.000 0.258 101 D C 0.600 176.891 176.300 -0.015 0.000 1.223 101 D CA 0.362 54.396 54.000 0.056 0.000 0.886 101 D CB 0.908 41.742 40.800 0.057 0.000 1.120 101 D HN 0.427 nan 8.370 nan 0.000 0.482 102 L N 2.506 123.704 121.223 -0.041 0.000 2.575 102 L HA 0.085 4.425 4.340 0.000 0.000 0.228 102 L C 2.067 178.911 176.870 -0.045 0.000 1.075 102 L CA 0.471 55.240 54.840 -0.118 0.000 0.867 102 L CB 0.056 41.950 42.059 -0.274 0.000 1.097 102 L HN 0.480 nan 8.230 nan 0.000 0.485 103 T N -3.528 111.051 114.554 0.041 0.000 3.037 103 T HA 0.374 4.724 4.350 0.000 0.000 0.251 103 T C 1.303 176.020 174.700 0.028 0.000 1.079 103 T CA 0.452 62.600 62.100 0.079 0.000 1.067 103 T CB 0.518 69.534 68.868 0.246 0.000 0.948 103 T HN 0.367 nan 8.240 nan 0.000 0.496 104 G N 3.083 111.911 108.800 0.047 0.000 2.574 104 G HA2 -0.353 3.607 3.960 0.000 0.000 0.286 104 G HA3 -0.353 3.607 3.960 0.000 0.000 0.286 104 G C 0.494 175.459 174.900 0.108 0.000 1.212 104 G CA 0.390 45.522 45.100 0.053 0.000 0.979 104 G HN 0.815 nan 8.290 nan 0.000 0.557 105 E N -0.081 120.169 120.200 0.084 0.000 2.463 105 E HA 0.368 4.718 4.350 0.000 0.000 0.193 105 E C 1.145 177.726 176.600 -0.031 0.000 1.041 105 E CA -0.314 56.122 56.400 0.060 0.000 0.879 105 E CB 0.274 30.033 29.700 0.098 0.000 0.997 105 E HN 0.417 nan 8.360 nan 0.000 0.478 106 L N 3.227 124.469 121.223 0.032 0.000 2.389 106 L HA 0.215 4.555 4.340 0.000 0.000 0.265 106 L C -0.313 176.662 176.870 0.174 0.000 1.167 106 L CA -0.625 54.267 54.840 0.087 0.000 1.045 106 L CB 0.562 42.672 42.059 0.084 0.000 1.351 106 L HN 0.122 nan 8.230 nan 0.000 0.419 107 V N -0.160 119.804 119.914 0.083 0.000 2.994 107 V HA 0.889 5.009 4.120 0.000 0.000 0.318 107 V C 0.796 176.934 176.094 0.074 0.000 1.085 107 V CA 0.056 62.420 62.300 0.107 0.000 0.998 107 V CB 1.449 33.320 31.823 0.080 0.000 1.063 107 V HN 0.737 nan 8.190 nan 0.000 0.447 108 G N 0.456 109.294 108.800 0.062 0.000 2.149 108 G HA2 -0.179 3.781 3.960 0.000 0.000 0.235 108 G HA3 -0.179 3.781 3.960 0.000 0.000 0.235 108 G C 0.091 174.978 174.900 -0.022 0.000 1.018 108 G CA 0.086 45.199 45.100 0.022 0.000 0.728 108 G HN 1.155 nan 8.290 nan 0.000 0.508 109 C N -0.196 119.070 119.300 -0.058 0.000 2.407 109 C HA 0.846 5.306 4.460 0.000 0.000 0.366 109 C C 0.942 175.792 174.990 -0.233 0.000 1.213 109 C CA -0.226 58.704 59.018 -0.147 0.000 2.011 109 C CB 1.933 29.537 27.740 -0.227 0.000 2.306 109 C HN 0.508 nan 8.230 nan 0.000 0.527 110 S N 1.582 117.145 115.700 -0.228 0.000 2.060 110 S HA 0.272 4.742 4.470 0.000 0.000 0.156 110 S C -2.762 171.743 174.600 -0.159 0.000 1.690 110 S CA -0.413 57.666 58.200 -0.201 0.000 1.238 110 S CB 0.087 63.173 63.200 -0.189 0.000 1.150 110 S HN 0.581 nan 8.310 nan 0.000 0.437 111 P HA -0.058 nan 4.420 nan 0.000 0.260 111 P C 0.196 177.430 177.300 -0.110 0.000 1.172 111 P CA 0.116 62.985 63.100 -0.385 0.000 0.760 111 P CB 0.356 31.479 31.700 -0.963 0.000 0.773 112 V N 5.717 125.598 119.914 -0.055 0.000 2.557 112 V HA -0.058 4.062 4.120 0.000 0.000 0.301 112 V C 1.193 177.279 176.094 -0.013 0.000 1.026 112 V CA 0.714 62.958 62.300 -0.093 0.000 1.137 112 V CB 0.793 32.448 31.823 -0.280 0.000 0.917 112 V HN 0.422 nan 8.190 nan 0.000 0.484 113 V N 6.232 126.157 119.914 0.018 0.000 3.431 113 V HA 0.673 4.793 4.120 0.000 0.000 0.253 113 V C 0.720 176.823 176.094 0.015 0.000 1.184 113 V CA 1.193 63.505 62.300 0.020 0.000 1.104 113 V CB 0.241 32.066 31.823 0.003 0.000 0.799 113 V HN 1.373 nan 8.190 nan 0.000 0.462 114 A N -0.421 122.426 122.820 0.045 0.000 2.490 114 A HA 0.667 4.988 4.320 0.000 0.000 0.292 114 A C -1.193 176.471 177.584 0.133 0.000 1.047 114 A CA -0.339 51.733 52.037 0.057 0.000 0.632 114 A CB 1.051 20.057 19.000 0.011 0.000 1.323 114 A HN 0.232 nan 8.150 nan 0.000 0.448 115 E N -0.314 119.973 120.200 0.146 0.000 2.292 115 E HA 0.709 5.059 4.350 0.000 0.000 0.272 115 E C -2.081 174.694 176.600 0.292 0.000 0.881 115 E CA -0.444 56.075 56.400 0.198 0.000 0.754 115 E CB 1.729 31.470 29.700 0.069 0.000 1.201 115 E HN 1.028 nan 8.360 nan 0.000 0.425 116 F N 2.301 122.349 119.950 0.164 0.000 2.650 116 F HA 0.453 4.980 4.527 0.000 0.000 0.310 116 F C 0.450 176.337 175.800 0.145 0.000 1.112 116 F CA 0.326 58.389 58.000 0.104 0.000 0.986 116 F CB 1.909 40.921 39.000 0.019 0.000 1.285 116 F HN 0.614 nan 8.300 nan 0.000 0.440 117 G N 2.608 110.929 108.800 -0.798 0.000 2.269 117 G HA2 0.116 4.076 3.960 0.000 0.000 0.277 117 G HA3 0.116 4.076 3.960 0.000 0.000 0.277 117 G C 1.191 175.907 174.900 -0.307 0.000 1.008 117 G CA 1.216 45.979 45.100 -0.562 0.000 0.774 117 G HN 2.431 nan 8.290 nan 0.000 0.511 118 G N -2.079 106.560 108.800 -0.269 0.000 2.157 118 G HA2 -0.215 3.745 3.960 0.000 0.000 0.248 118 G HA3 -0.215 3.745 3.960 0.000 0.000 0.248 118 G C 0.045 174.639 174.900 -0.510 0.000 0.979 118 G CA 0.702 45.588 45.100 -0.356 0.000 0.650 118 G HN 1.312 nan 8.290 nan 0.000 0.529 119 H N -0.236 118.768 119.070 -0.109 0.000 2.572 119 H HA 0.508 5.064 4.556 0.000 0.000 0.359 119 H C 0.282 175.534 175.328 -0.126 0.000 1.134 119 H CA -0.649 55.258 56.048 -0.235 0.000 1.187 119 H CB 1.282 30.680 29.762 -0.605 0.000 1.597 119 H HN 0.212 nan 8.280 nan 0.000 0.524 120 R N 1.907 122.357 120.500 -0.083 0.000 2.349 120 R HA 0.311 4.651 4.340 0.000 0.000 0.299 120 R C -0.866 175.352 176.300 -0.136 0.000 1.027 120 R CA -0.424 55.595 56.100 -0.134 0.000 0.958 120 R CB 0.878 30.899 30.300 -0.466 0.000 1.047 120 R HN 0.469 nan 8.270 nan 0.000 0.468 121 Y N 0.243 120.580 120.300 0.062 0.000 2.429 121 Y HA 0.455 5.005 4.550 0.000 0.000 0.342 121 Y C 0.363 176.354 175.900 0.152 0.000 1.004 121 Y CA -0.751 57.438 58.100 0.150 0.000 1.075 121 Y CB 2.050 40.561 38.460 0.085 0.000 1.214 121 Y HN 0.625 nan 8.280 nan 0.000 0.455 122 A N 1.615 124.633 122.820 0.329 0.000 2.286 122 A HA 0.632 4.952 4.320 0.000 0.000 0.286 122 A C 0.108 177.749 177.584 0.094 0.000 1.097 122 A CA -0.414 51.756 52.037 0.221 0.000 0.821 122 A CB 0.224 19.297 19.000 0.121 0.000 1.076 122 A HN 0.777 nan 8.150 nan 0.000 0.490 123 S N 0.188 115.897 115.700 0.016 0.000 2.671 123 S HA 0.827 5.297 4.470 0.000 0.000 0.272 123 S C 0.726 175.307 174.600 -0.031 0.000 1.174 123 S CA 0.173 58.361 58.200 -0.020 0.000 1.004 123 S CB 0.627 63.789 63.200 -0.063 0.000 1.077 123 S HN 2.699 nan 8.310 nan 0.000 0.553 124 G N -0.023 108.766 108.800 -0.018 0.000 2.472 124 G HA2 -0.055 3.905 3.960 0.000 0.000 0.205 124 G HA3 -0.055 3.905 3.960 0.000 0.000 0.205 124 G C -0.705 174.192 174.900 -0.004 0.000 1.270 124 G CA -0.198 44.895 45.100 -0.011 0.000 0.974 124 G HN 1.133 nan 8.290 nan 0.000 0.542 125 M N 0.280 119.876 119.600 -0.007 0.000 2.300 125 M HA 0.693 5.173 4.480 0.000 0.000 0.348 125 M C -0.713 175.582 176.300 -0.009 0.000 1.151 125 M CA -0.836 54.460 55.300 -0.007 0.000 1.046 125 M CB 1.770 34.368 32.600 -0.003 0.000 1.647 125 M HN 0.623 nan 8.290 nan 0.000 0.451 126 V N 6.628 126.535 119.914 -0.011 0.000 2.407 126 V HA 0.456 4.576 4.120 0.000 0.000 0.291 126 V C -0.302 175.785 176.094 -0.012 0.000 1.018 126 V CA -0.594 61.699 62.300 -0.012 0.000 0.842 126 V CB 1.459 33.271 31.823 -0.018 0.000 0.996 126 V HN 0.796 nan 8.190 nan 0.000 0.426 127 I N 4.878 125.449 120.570 0.001 0.000 2.336 127 I HA 0.393 4.563 4.170 0.000 0.000 0.292 127 I C -0.434 175.694 176.117 0.020 0.000 0.991 127 I CA -0.652 60.656 61.300 0.014 0.000 1.227 127 I CB 1.956 39.973 38.000 0.027 0.000 1.366 127 I HN 0.288 nan 8.210 nan 0.000 0.466 128 V N 6.131 126.054 119.914 0.016 0.000 2.328 128 V HA 0.434 4.554 4.120 0.000 0.000 0.278 128 V C 0.139 176.300 176.094 0.112 0.000 1.021 128 V CA -0.026 62.294 62.300 0.034 0.000 0.838 128 V CB 1.183 32.958 31.823 -0.080 0.000 0.999 128 V HN 0.886 nan 8.190 nan 0.000 0.447 129 T N 2.881 117.543 114.554 0.180 0.000 2.587 129 T HA 0.883 5.233 4.350 0.000 0.000 0.282 129 T C -0.297 174.507 174.700 0.174 0.000 1.018 129 T CA 0.278 62.475 62.100 0.162 0.000 1.120 129 T CB 1.632 70.555 68.868 0.092 0.000 1.538 129 T HN 1.631 nan 8.240 nan 0.000 0.480 130 G N 1.056 109.906 108.800 0.084 0.000 2.406 130 G HA2 0.231 4.191 3.960 0.000 0.000 0.680 130 G HA3 0.231 4.191 3.960 0.000 0.000 0.680 130 G C -1.533 173.368 174.900 0.001 0.000 1.338 130 G CA -0.445 44.666 45.100 0.019 0.000 0.941 130 G HN 0.640 nan 8.290 nan 0.000 0.633 131 K N 0.437 120.819 120.400 -0.030 0.000 2.358 131 K HA 0.732 5.052 4.320 0.000 0.000 0.260 131 K C 0.483 177.051 176.600 -0.053 0.000 0.956 131 K CA 0.186 56.458 56.287 -0.025 0.000 0.834 131 K CB 1.276 33.766 32.500 -0.017 0.000 1.102 131 K HN 1.905 nan 8.250 nan 0.000 0.431 132 G N 1.996 110.768 108.800 -0.047 0.000 2.336 132 G HA2 -0.065 3.895 3.960 0.000 0.000 0.286 132 G HA3 -0.065 3.895 3.960 0.000 0.000 0.286 132 G C -0.418 174.459 174.900 -0.039 0.000 1.269 132 G CA -0.643 44.419 45.100 -0.063 0.000 0.873 132 G HN 0.501 nan 8.290 nan 0.000 0.494 133 N N 0.166 118.840 118.700 -0.044 0.000 2.290 133 N HA 0.038 4.778 4.740 0.000 0.000 0.179 133 N C 1.151 176.681 175.510 0.033 0.000 1.016 133 N CA 0.820 53.867 53.050 -0.004 0.000 0.871 133 N CB -0.137 38.348 38.487 -0.003 0.000 0.987 133 N HN 0.372 nan 8.380 nan 0.000 0.431 134 S N 0.683 116.374 115.700 -0.015 0.000 2.546 134 S HA 0.198 4.668 4.470 0.000 0.000 0.290 134 S C 0.810 175.561 174.600 0.253 0.000 1.262 134 S CA -0.407 57.845 58.200 0.086 0.000 1.083 134 S CB 0.455 63.507 63.200 -0.246 0.000 0.859 134 S HN 0.294 nan 8.310 nan 0.000 0.495 135 G N 2.641 111.655 108.800 0.357 0.000 2.380 135 G HA2 0.294 4.254 3.960 0.000 0.000 0.262 135 G HA3 0.294 4.254 3.960 0.000 0.000 0.262 135 G C 0.494 175.610 174.900 0.361 0.000 1.243 135 G CA -0.630 44.658 45.100 0.312 0.000 0.865 135 G HN 0.589 nan 8.290 nan 0.000 0.513 136 K N 1.150 121.711 120.400 0.269 0.000 2.103 136 K HA -0.001 4.319 4.320 0.000 0.000 0.204 136 K C 2.748 179.379 176.600 0.053 0.000 1.052 136 K CA 1.302 57.686 56.287 0.162 0.000 0.945 136 K CB -0.317 32.270 32.500 0.145 0.000 0.722 136 K HN 0.472 nan 8.250 nan 0.000 0.443 137 T N 1.483 116.103 114.554 0.110 0.000 2.684 137 T HA -0.093 4.257 4.350 0.000 0.000 0.267 137 T C -1.027 173.777 174.700 0.173 0.000 1.036 137 T CA 1.496 63.681 62.100 0.141 0.000 1.148 137 T CB -0.875 68.100 68.868 0.178 0.000 0.863 137 T HN 0.127 nan 8.240 nan 0.000 0.436 138 P HA 0.003 nan 4.420 nan 0.000 0.218 138 P C 1.662 178.953 177.300 -0.016 0.000 1.149 138 P CA 0.465 63.655 63.100 0.151 0.000 0.817 138 P CB -0.111 31.758 31.700 0.283 0.000 0.785 139 L N 0.387 121.523 121.223 -0.144 0.000 2.056 139 L HA -0.088 4.252 4.340 0.000 0.000 0.207 139 L C 2.088 178.733 176.870 -0.374 0.000 1.078 139 L CA 2.081 56.677 54.840 -0.408 0.000 0.749 139 L CB -1.191 40.355 42.059 -0.855 0.000 0.901 139 L HN -0.057 nan 8.230 nan 0.000 0.433 140 V N -2.832 116.904 119.914 -0.296 0.000 2.407 140 V HA -0.249 3.871 4.120 0.000 0.000 0.248 140 V C 2.530 178.370 176.094 -0.423 0.000 1.055 140 V CA 1.467 63.562 62.300 -0.342 0.000 1.049 140 V CB -1.241 30.406 31.823 -0.293 0.000 0.662 140 V HN 0.444 nan 8.190 nan 0.000 0.455 141 H N 0.910 119.838 119.070 -0.237 0.000 2.395 141 H HA 0.151 4.707 4.556 0.000 0.000 0.299 141 H C 2.499 177.592 175.328 -0.391 0.000 1.070 141 H CA 1.814 57.695 56.048 -0.278 0.000 1.356 141 H CB -0.115 29.619 29.762 -0.046 0.000 1.401 141 H HN 0.582 nan 8.280 nan 0.000 0.524 142 A N 0.889 123.587 122.820 -0.203 0.000 1.930 142 A HA -0.097 4.223 4.320 0.000 0.000 0.217 142 A C 2.430 179.766 177.584 -0.413 0.000 1.175 142 A CA 0.892 52.773 52.037 -0.260 0.000 0.627 142 A CB -0.569 18.293 19.000 -0.230 0.000 0.815 142 A HN 0.258 nan 8.150 nan 0.000 0.443 143 L N -0.010 120.938 121.223 -0.458 0.000 2.156 143 L HA 0.063 4.403 4.340 0.000 0.000 0.208 143 L C 2.356 178.874 176.870 -0.585 0.000 1.095 143 L CA 1.874 56.399 54.840 -0.526 0.000 0.770 143 L CB -0.897 40.888 42.059 -0.457 0.000 0.914 143 L HN 0.307 nan 8.230 nan 0.000 0.439 144 G N -1.254 107.132 108.800 -0.690 0.000 2.404 144 G HA2 -0.268 3.692 3.960 0.000 0.000 0.215 144 G HA3 -0.268 3.692 3.960 0.000 0.000 0.215 144 G C 1.501 175.930 174.900 -0.786 0.000 1.174 144 G CA 0.620 45.179 45.100 -0.902 0.000 0.780 144 G HN 0.394 nan 8.290 nan 0.000 0.537 145 E N 1.130 120.890 120.200 -0.733 0.000 2.077 145 E HA -0.081 4.269 4.350 0.000 0.000 0.193 145 E C 2.819 179.239 176.600 -0.300 0.000 0.989 145 E CA 1.207 57.461 56.400 -0.245 0.000 0.800 145 E CB -0.360 29.287 29.700 -0.088 0.000 0.746 145 E HN 0.269 nan 8.360 nan 0.000 0.452 146 A N 1.315 123.821 122.820 -0.524 0.000 1.877 146 A HA -0.117 4.203 4.320 0.000 0.000 0.216 146 A C 2.448 179.660 177.584 -0.620 0.000 1.186 146 A CA 1.289 52.828 52.037 -0.830 0.000 0.620 146 A CB -0.701 17.342 19.000 -1.594 0.000 0.822 146 A HN 0.307 nan 8.150 nan 0.000 0.443 147 L N -0.742 120.158 121.223 -0.538 0.000 2.291 147 L HA -0.041 4.299 4.340 0.000 0.000 0.214 147 L C 2.710 179.456 176.870 -0.206 0.000 1.120 147 L CA 0.722 55.351 54.840 -0.351 0.000 0.799 147 L CB -0.790 41.050 42.059 -0.364 0.000 0.925 147 L HN 0.502 nan 8.230 nan 0.000 0.446 148 G N -0.291 108.396 108.800 -0.189 0.000 2.422 148 G HA2 0.068 4.028 3.960 0.000 0.000 0.218 148 G HA3 0.068 4.028 3.960 0.000 0.000 0.218 148 G C 1.291 176.161 174.900 -0.051 0.000 1.146 148 G CA 0.868 45.921 45.100 -0.078 0.000 0.769 148 G HN 0.516 nan 8.290 nan 0.000 0.547 149 G N 0.529 109.293 108.800 -0.060 0.000 2.677 149 G HA2 -0.413 3.547 3.960 0.000 0.000 0.321 149 G HA3 -0.413 3.547 3.960 0.000 0.000 0.321 149 G C 1.271 176.178 174.900 0.012 0.000 1.181 149 G CA 1.042 46.136 45.100 -0.009 0.000 0.965 149 G HN 0.529 nan 8.290 nan 0.000 0.548 150 K N 1.386 121.797 120.400 0.018 0.000 2.305 150 K HA 0.122 4.442 4.320 0.000 0.000 0.199 150 K C 0.136 176.748 176.600 0.020 0.000 1.047 150 K CA 0.871 57.171 56.287 0.022 0.000 0.976 150 K CB 0.029 32.545 32.500 0.026 0.000 0.765 150 K HN 0.478 nan 8.250 nan 0.000 0.474 151 D N 1.115 121.524 120.400 0.016 0.000 2.277 151 D HA 0.162 4.802 4.640 0.000 0.000 0.250 151 D C -0.186 176.125 176.300 0.017 0.000 1.032 151 D CA -0.270 53.741 54.000 0.019 0.000 0.947 151 D CB 1.241 42.051 40.800 0.018 0.000 1.159 151 D HN -0.145 nan 8.370 nan 0.000 0.460 152 K N 0.287 120.687 120.400 -0.001 0.000 2.168 152 K HA 0.252 4.572 4.320 0.000 0.000 0.258 152 K C -0.357 176.215 176.600 -0.046 0.000 1.010 152 K CA -0.516 55.740 56.287 -0.051 0.000 0.929 152 K CB 0.617 33.039 32.500 -0.130 0.000 0.998 152 K HN 0.430 nan 8.250 nan 0.000 0.479 153 Y N -1.458 118.763 120.300 -0.131 0.000 2.457 153 Y HA 0.655 5.205 4.550 0.000 0.000 0.333 153 Y C -0.584 175.185 175.900 -0.218 0.000 1.119 153 Y CA -1.463 56.536 58.100 -0.168 0.000 1.143 153 Y CB 0.998 39.368 38.460 -0.149 0.000 1.230 153 Y HN 0.486 nan 8.280 nan 0.000 0.469 154 A N 1.810 124.525 122.820 -0.175 0.000 2.306 154 A HA 0.673 4.993 4.320 0.000 0.000 0.314 154 A C -0.544 177.003 177.584 -0.062 0.000 1.164 154 A CA -0.611 51.260 52.037 -0.278 0.000 0.822 154 A CB 0.297 19.079 19.000 -0.363 0.000 1.130 154 A HN 0.809 nan 8.150 nan 0.000 0.496 155 T N 2.058 116.560 114.554 -0.088 0.000 2.786 155 T HA 0.471 4.821 4.350 0.000 0.000 0.283 155 T C -0.584 174.108 174.700 -0.014 0.000 0.992 155 T CA -0.248 61.858 62.100 0.010 0.000 0.954 155 T CB 1.027 69.944 68.868 0.081 0.000 0.934 155 T HN 0.397 nan 8.240 nan 0.000 0.440 156 V N 5.165 125.090 119.914 0.018 0.000 2.350 156 V HA 0.442 4.562 4.120 0.000 0.000 0.276 156 V C 0.346 176.498 176.094 0.097 0.000 1.028 156 V CA -0.774 61.556 62.300 0.050 0.000 0.860 156 V CB 1.034 32.901 31.823 0.074 0.000 0.990 156 V HN 0.695 nan 8.190 nan 0.000 0.453 157 R N 4.055 124.565 120.500 0.017 0.000 2.346 157 R HA 0.673 5.013 4.340 0.000 0.000 0.311 157 R C -1.311 175.077 176.300 0.147 0.000 0.983 157 R CA -0.463 55.580 56.100 -0.095 0.000 0.880 157 R CB 1.829 31.701 30.300 -0.713 0.000 1.100 157 R HN 0.588 nan 8.270 nan 0.000 0.453 158 F N 0.147 120.161 119.950 0.106 0.000 2.615 158 F HA 0.360 4.887 4.527 0.000 0.000 0.312 158 F C 0.268 176.115 175.800 0.078 0.000 1.119 158 F CA -0.361 57.644 58.000 0.009 0.000 0.979 158 F CB 1.946 40.642 39.000 -0.505 0.000 1.266 158 F HN 0.711 nan 8.300 nan 0.000 0.444 159 G N 3.243 111.601 108.800 -0.737 0.000 2.323 159 G HA2 -0.193 3.767 3.960 0.000 0.000 0.292 159 G HA3 -0.193 3.767 3.960 0.000 0.000 0.292 159 G C -0.532 174.143 174.900 -0.375 0.000 1.040 159 G CA 0.667 45.331 45.100 -0.727 0.000 0.942 159 G HN 0.736 nan 8.290 nan 0.000 0.506 160 E N -0.391 119.597 120.200 -0.354 0.000 2.266 160 E HA 0.579 4.929 4.350 0.000 0.000 0.268 160 E C -2.052 174.275 176.600 -0.456 0.000 0.879 160 E CA -2.282 53.806 56.400 -0.520 0.000 0.762 160 E CB 1.947 31.083 29.700 -0.939 0.000 1.199 160 E HN -0.012 nan 8.360 nan 0.000 0.422 161 P HA 0.124 nan 4.420 nan 0.000 0.225 161 P C -0.936 176.255 177.300 -0.181 0.000 1.768 161 P CA -0.043 62.942 63.100 -0.191 0.000 0.943 161 P CB -0.123 31.498 31.700 -0.133 0.000 1.936 162 L N 0.347 121.426 121.223 -0.241 0.000 2.309 162 L HA 0.389 4.729 4.340 0.000 0.000 0.261 162 L C 0.805 177.724 176.870 0.082 0.000 1.021 162 L CA -1.136 53.638 54.840 -0.110 0.000 0.823 162 L CB 1.563 43.508 42.059 -0.190 0.000 1.366 162 L HN 0.035 nan 8.230 nan 0.000 0.423 163 S N -0.369 115.395 115.700 0.107 0.000 2.560 163 S HA 0.404 4.874 4.470 0.000 0.000 0.284 163 S C 1.050 175.759 174.600 0.181 0.000 1.327 163 S CA 0.216 58.486 58.200 0.116 0.000 1.055 163 S CB 0.543 63.784 63.200 0.068 0.000 0.868 163 S HN 1.480 nan 8.310 nan 0.000 0.506 164 G N 1.210 110.084 108.800 0.124 0.000 2.189 164 G HA2 -0.290 3.670 3.960 0.000 0.000 0.267 164 G HA3 -0.290 3.670 3.960 0.000 0.000 0.267 164 G C -0.140 174.806 174.900 0.077 0.000 0.975 164 G CA 0.468 45.616 45.100 0.081 0.000 0.644 164 G HN 0.840 nan 8.290 nan 0.000 0.537 165 Y N 0.954 121.267 120.300 0.022 0.000 2.359 165 Y HA 0.397 4.947 4.550 0.000 0.000 0.334 165 Y C 0.901 176.827 175.900 0.044 0.000 1.058 165 Y CA -0.138 57.980 58.100 0.030 0.000 1.244 165 Y CB 0.735 39.192 38.460 -0.006 0.000 1.187 165 Y HN 0.311 nan 8.280 nan 0.000 0.510 166 N N 1.013 119.817 118.700 0.173 0.000 2.530 166 N HA 0.068 4.808 4.740 0.000 0.000 0.273 166 N C 0.356 176.024 175.510 0.264 0.000 1.173 166 N CA 0.297 53.471 53.050 0.207 0.000 0.967 166 N CB 0.839 39.457 38.487 0.218 0.000 1.109 166 N HN 0.673 nan 8.380 nan 0.000 0.453 167 T N -1.677 113.005 114.554 0.214 0.000 3.111 167 T HA 0.152 4.502 4.350 0.000 0.000 0.284 167 T C -0.231 174.673 174.700 0.341 0.000 0.983 167 T CA -0.527 61.639 62.100 0.109 0.000 0.900 167 T CB -0.202 68.656 68.868 -0.016 0.000 1.132 167 T HN 0.454 nan 8.240 nan 0.000 0.531 168 D N 0.784 121.423 120.400 0.399 0.000 2.317 168 D HA 0.228 4.868 4.640 0.000 0.000 0.234 168 D C 0.446 176.991 176.300 0.408 0.000 1.112 168 D CA -0.806 53.406 54.000 0.355 0.000 0.840 168 D CB 0.968 41.901 40.800 0.221 0.000 1.078 168 D HN 0.060 nan 8.370 nan 0.000 0.486 169 F N 4.897 125.017 119.950 0.284 0.000 2.154 169 F HA -0.258 4.269 4.527 0.000 0.000 0.301 169 F C 1.668 177.532 175.800 0.106 0.000 1.087 169 F CA 1.480 59.560 58.000 0.134 0.000 1.274 169 F CB 0.104 39.209 39.000 0.175 0.000 1.009 169 F HN 0.383 nan 8.300 nan 0.000 0.485 170 N N 0.059 118.899 118.700 0.233 0.000 2.244 170 N HA -0.126 4.614 4.740 0.000 0.000 0.183 170 N C 1.989 177.504 175.510 0.008 0.000 1.016 170 N CA 1.416 54.535 53.050 0.116 0.000 0.866 170 N CB -0.562 38.038 38.487 0.188 0.000 0.980 170 N HN 0.249 nan 8.380 nan 0.000 0.430 171 V N 0.829 120.769 119.914 0.044 0.000 2.548 171 V HA -0.143 3.977 4.120 0.000 0.000 0.249 171 V C 1.932 178.005 176.094 -0.034 0.000 1.055 171 V CA 0.856 63.175 62.300 0.032 0.000 1.065 171 V CB -0.611 31.263 31.823 0.086 0.000 0.681 171 V HN 0.130 nan 8.190 nan 0.000 0.462 172 F N 1.865 121.609 119.950 -0.343 0.000 2.075 172 F HA -0.190 4.337 4.527 0.000 0.000 0.297 172 F C 2.328 177.816 175.800 -0.519 0.000 1.113 172 F CA 2.199 59.858 58.000 -0.569 0.000 1.218 172 F CB -0.630 37.639 39.000 -1.217 0.000 0.984 172 F HN 0.116 nan 8.300 nan 0.000 0.472 173 V N -1.824 117.665 119.914 -0.708 0.000 2.759 173 V HA -0.197 3.923 4.120 0.000 0.000 0.256 173 V C 2.168 178.025 176.094 -0.395 0.000 1.080 173 V CA 2.179 64.086 62.300 -0.655 0.000 1.101 173 V CB -0.937 30.619 31.823 -0.445 0.000 0.698 173 V HN 0.456 nan 8.190 nan 0.000 0.477 174 D N 0.718 120.980 120.400 -0.231 0.000 2.097 174 D HA -0.202 4.438 4.640 0.000 0.000 0.197 174 D C 1.742 177.898 176.300 -0.239 0.000 0.984 174 D CA 1.749 55.688 54.000 -0.102 0.000 0.826 174 D CB -0.016 40.802 40.800 0.029 0.000 0.973 174 D HN 0.486 nan 8.370 nan 0.000 0.460 175 D N 0.481 120.746 120.400 -0.225 0.000 2.144 175 D HA -0.107 4.533 4.640 0.000 0.000 0.199 175 D C 2.282 178.412 176.300 -0.282 0.000 0.984 175 D CA 0.473 54.353 54.000 -0.199 0.000 0.834 175 D CB -0.205 40.522 40.800 -0.121 0.000 0.955 175 D HN 0.396 nan 8.370 nan 0.000 0.465 176 I N 1.072 121.379 120.570 -0.438 0.000 2.252 176 I HA -0.226 3.944 4.170 0.000 0.000 0.245 176 I C 2.511 178.402 176.117 -0.375 0.000 1.102 176 I CA 0.896 61.936 61.300 -0.434 0.000 1.385 176 I CB -0.237 37.388 38.000 -0.625 0.000 1.064 176 I HN -0.082 nan 8.210 nan 0.000 0.414 177 A N 1.031 123.556 122.820 -0.492 0.000 1.883 177 A HA -0.272 4.048 4.320 0.000 0.000 0.217 177 A C 2.448 179.719 177.584 -0.520 0.000 1.186 177 A CA 2.046 53.709 52.037 -0.623 0.000 0.624 177 A CB -0.726 17.602 19.000 -1.121 0.000 0.822 177 A HN 0.380 nan 8.150 nan 0.000 0.444 178 R N -0.367 119.844 120.500 -0.482 0.000 2.081 178 R HA -0.097 4.243 4.340 0.000 0.000 0.235 178 R C 2.263 178.498 176.300 -0.107 0.000 1.131 178 R CA 1.564 57.501 56.100 -0.272 0.000 0.960 178 R CB -0.455 29.736 30.300 -0.181 0.000 0.856 178 R HN 0.422 nan 8.270 nan 0.000 0.436 179 A N 1.019 123.793 122.820 -0.077 0.000 1.877 179 A HA -0.164 4.156 4.320 0.000 0.000 0.216 179 A C 2.236 179.873 177.584 0.090 0.000 1.186 179 A CA 1.706 53.780 52.037 0.062 0.000 0.620 179 A CB -0.452 18.546 19.000 -0.003 0.000 0.822 179 A HN 0.392 nan 8.150 nan 0.000 0.443 180 M N -0.902 118.714 119.600 0.026 0.000 2.296 180 M HA -0.001 4.479 4.480 0.000 0.000 0.265 180 M C 1.903 178.345 176.300 0.236 0.000 1.064 180 M CA 0.978 56.363 55.300 0.141 0.000 1.109 180 M CB -0.361 32.307 32.600 0.114 0.000 1.396 180 M HN 0.347 nan 8.290 nan 0.000 0.430 181 L N -0.514 120.782 121.223 0.123 0.000 2.240 181 L HA -0.146 4.194 4.340 0.000 0.000 0.211 181 L C 1.955 178.852 176.870 0.045 0.000 1.106 181 L CA 1.096 56.018 54.840 0.137 0.000 0.793 181 L CB -0.113 41.968 42.059 0.035 0.000 0.927 181 L HN 0.374 nan 8.230 nan 0.000 0.446 182 Q N -2.166 117.616 119.800 -0.029 0.000 2.214 182 Q HA 0.205 4.545 4.340 0.000 0.000 0.229 182 Q C -0.374 175.337 176.000 -0.482 0.000 0.835 182 Q CA 0.045 55.691 55.803 -0.261 0.000 0.953 182 Q CB 1.082 29.568 28.738 -0.421 0.000 1.131 182 Q HN 0.417 nan 8.270 nan 0.000 0.501 183 H N -1.124 118.067 119.070 0.201 0.000 2.895 183 H HA 0.305 4.861 4.556 0.000 0.000 0.373 183 H C 0.014 175.251 175.328 -0.152 0.000 1.174 183 H CA -0.546 55.546 56.048 0.074 0.000 1.144 183 H CB 1.861 31.619 29.762 -0.007 0.000 1.793 183 H HN -0.081 nan 8.280 nan 0.000 0.551 184 R N 0.809 121.008 120.500 -0.501 0.000 2.100 184 R HA 0.131 4.471 4.340 0.000 0.000 0.220 184 R C -0.191 175.900 176.300 -0.349 0.000 1.091 184 R CA 0.614 56.138 56.100 -0.960 0.000 0.986 184 R CB 0.500 30.091 30.300 -1.183 0.000 0.888 184 R HN 0.225 nan 8.270 nan 0.000 0.444 185 V N 2.335 122.141 119.914 -0.181 0.000 2.378 185 V HA 0.383 4.503 4.120 0.000 0.000 0.288 185 V C -0.483 175.593 176.094 -0.030 0.000 1.016 185 V CA -0.566 61.671 62.300 -0.106 0.000 0.840 185 V CB 1.668 33.429 31.823 -0.102 0.000 0.994 185 V HN 0.106 nan 8.190 nan 0.000 0.431 186 I N 4.791 125.338 120.570 -0.039 0.000 2.545 186 I HA 0.576 4.746 4.170 0.000 0.000 0.292 186 I C -0.707 175.385 176.117 -0.043 0.000 1.040 186 I CA -0.959 60.333 61.300 -0.015 0.000 1.068 186 I CB 2.398 40.392 38.000 -0.011 0.000 1.251 186 I HN 0.244 nan 8.210 nan 0.000 0.424 187 V N 6.815 126.718 119.914 -0.018 0.000 2.448 187 V HA 0.464 4.584 4.120 0.000 0.000 0.295 187 V C -0.135 175.945 176.094 -0.025 0.000 1.025 187 V CA -0.453 61.798 62.300 -0.080 0.000 0.859 187 V CB 2.082 33.804 31.823 -0.168 0.000 0.988 187 V HN 0.473 nan 8.190 nan 0.000 0.431 188 I N 3.986 124.556 120.570 -0.001 0.000 2.354 188 I HA 0.333 4.503 4.170 0.000 0.000 0.286 188 I C -0.630 175.547 176.117 0.100 0.000 1.007 188 I CA -0.328 61.033 61.300 0.102 0.000 1.167 188 I CB 1.551 39.651 38.000 0.166 0.000 1.320 188 I HN 0.525 nan 8.210 nan 0.000 0.458 189 D N 5.933 126.414 120.400 0.135 0.000 2.396 189 D HA 0.258 4.898 4.640 0.000 0.000 0.225 189 D C -0.348 176.075 176.300 0.204 0.000 1.121 189 D CA 0.448 54.540 54.000 0.152 0.000 0.853 189 D CB 0.821 41.745 40.800 0.207 0.000 1.043 189 D HN 0.496 nan 8.370 nan 0.000 0.500 190 S N 3.342 119.126 115.700 0.141 0.000 3.225 190 S HA -0.132 4.338 4.470 0.000 0.000 0.812 190 S C 0.403 175.081 174.600 0.131 0.000 0.610 190 S CA -0.431 57.831 58.200 0.103 0.000 1.518 190 S CB -1.117 62.113 63.200 0.051 0.000 1.023 190 S HN 0.603 nan 8.310 nan 0.000 0.891 191 L N 3.309 124.610 121.223 0.129 0.000 2.611 191 L HA 0.171 4.511 4.340 0.000 0.000 0.229 191 L C 1.474 178.423 176.870 0.132 0.000 1.137 191 L CA 0.191 55.132 54.840 0.169 0.000 0.901 191 L CB -0.166 41.983 42.059 0.151 0.000 1.098 191 L HN 0.643 nan 8.230 nan 0.000 0.456 192 K N 0.168 120.608 120.400 0.067 0.000 2.188 192 K HA -0.070 4.250 4.320 0.000 0.000 0.246 192 K C 0.664 177.278 176.600 0.023 0.000 1.026 192 K CA 0.305 56.605 56.287 0.021 0.000 0.871 192 K CB 0.487 32.964 32.500 -0.037 0.000 1.042 192 K HN 0.120 nan 8.250 nan 0.000 0.509 193 N N -1.825 116.875 118.700 0.001 0.000 3.078 193 N HA -0.272 4.468 4.740 0.000 0.000 0.221 193 N C 0.250 175.839 175.510 0.132 0.000 0.163 193 N CA 1.694 54.759 53.050 0.025 0.000 3.866 193 N CB -1.640 36.799 38.487 -0.081 0.000 1.005 193 N HN 0.471 nan 8.380 nan 0.000 0.246 194 V N 3.208 123.272 119.914 0.250 0.000 3.096 194 V HA 0.379 4.499 4.120 0.000 0.000 0.306 194 V C 1.388 177.584 176.094 0.169 0.000 1.088 194 V CA 0.156 62.615 62.300 0.266 0.000 1.129 194 V CB -0.095 31.979 31.823 0.418 0.000 1.014 194 V HN 0.399 nan 8.190 nan 0.000 0.486 208 S N 5.777 121.442 115.700 -0.058 0.000 2.584 208 S HA 0.335 4.805 4.470 0.000 0.000 0.270 208 S C 1.193 175.765 174.600 -0.047 0.000 1.346 208 S CA -0.196 57.950 58.200 -0.090 0.000 1.018 208 S CB 1.233 64.321 63.200 -0.187 0.000 0.899 208 S HN 0.690 nan 8.310 nan 0.000 0.542 209 R N 1.358 121.840 120.500 -0.031 0.000 2.096 209 R HA -0.043 4.297 4.340 0.000 0.000 0.235 209 R C 2.544 178.893 176.300 0.082 0.000 1.127 209 R CA 1.391 57.517 56.100 0.043 0.000 0.968 209 R CB -1.127 29.189 30.300 0.028 0.000 0.861 209 R HN 0.881 nan 8.270 nan 0.000 0.440 210 G N 0.663 109.448 108.800 -0.025 0.000 2.421 210 G HA2 -0.276 3.684 3.960 0.000 0.000 0.216 210 G HA3 -0.276 3.684 3.960 0.000 0.000 0.216 210 G C 1.543 176.458 174.900 0.025 0.000 1.171 210 G CA 0.793 45.904 45.100 0.018 0.000 0.775 210 G HN 0.411 nan 8.290 nan 0.000 0.543 211 A N 0.226 122.888 122.820 -0.264 0.000 1.902 211 A HA 0.045 4.365 4.320 0.000 0.000 0.217 211 A C 2.189 179.863 177.584 0.150 0.000 1.181 211 A CA 1.615 53.636 52.037 -0.026 0.000 0.623 211 A CB -0.544 18.398 19.000 -0.097 0.000 0.818 211 A HN 0.392 nan 8.150 nan 0.000 0.443 212 F N 1.121 121.077 119.950 0.010 0.000 2.146 212 F HA -0.138 4.389 4.527 0.000 0.000 0.298 212 F C 1.786 177.621 175.800 0.059 0.000 1.096 212 F CA 1.909 59.929 58.000 0.035 0.000 1.275 212 F CB -0.122 38.886 39.000 0.012 0.000 1.008 212 F HN 0.229 nan 8.300 nan 0.000 0.480 213 D N 0.435 120.911 120.400 0.125 0.000 2.097 213 D HA -0.183 4.457 4.640 0.000 0.000 0.195 213 D C 2.530 178.830 176.300 -0.001 0.000 0.989 213 D CA 1.010 55.041 54.000 0.051 0.000 0.827 213 D CB -0.685 40.192 40.800 0.129 0.000 0.966 213 D HN 0.236 nan 8.370 nan 0.000 0.456 214 L N 0.990 122.267 121.223 0.090 0.000 1.989 214 L HA -0.161 4.179 4.340 0.000 0.000 0.211 214 L C 2.293 179.168 176.870 0.009 0.000 1.071 214 L CA 1.343 56.232 54.840 0.082 0.000 0.749 214 L CB -0.847 41.356 42.059 0.240 0.000 0.890 214 L HN 0.075 nan 8.230 nan 0.000 0.431 215 L N 0.359 121.575 121.223 -0.012 0.000 2.079 215 L HA -0.185 4.155 4.340 0.000 0.000 0.210 215 L C 2.586 179.376 176.870 -0.135 0.000 1.081 215 L CA 2.333 57.135 54.840 -0.063 0.000 0.752 215 L CB -0.642 41.364 42.059 -0.088 0.000 0.896 215 L HN 0.532 nan 8.230 nan 0.000 0.433 216 S N -3.135 112.429 115.700 -0.227 0.000 2.556 216 S HA 0.099 4.569 4.470 0.000 0.000 0.216 216 S C 1.164 175.707 174.600 -0.095 0.000 0.970 216 S CA 0.159 58.240 58.200 -0.198 0.000 0.912 216 S CB -0.132 62.870 63.200 -0.329 0.000 0.790 216 S HN 0.441 nan 8.310 nan 0.000 0.504 217 D N 1.477 121.836 120.400 -0.068 0.000 2.525 217 D HA 0.259 4.899 4.640 0.000 0.000 0.248 217 D C 1.717 178.000 176.300 -0.028 0.000 1.000 217 D CA 0.077 54.057 54.000 -0.033 0.000 0.923 217 D CB -0.334 40.447 40.800 -0.032 0.000 1.101 217 D HN 0.313 nan 8.370 nan 0.000 0.493 218 I N 1.552 122.098 120.570 -0.040 0.000 2.185 218 I HA -0.262 3.908 4.170 0.000 0.000 0.246 218 I C 2.111 178.226 176.117 -0.003 0.000 1.088 218 I CA 1.778 63.055 61.300 -0.038 0.000 1.347 218 I CB -0.069 37.904 38.000 -0.046 0.000 1.041 218 I HN 0.018 nan 8.210 nan 0.000 0.415 219 G N -0.198 108.601 108.800 -0.001 0.000 2.421 219 G HA2 -0.280 3.680 3.960 0.000 0.000 0.216 219 G HA3 -0.280 3.680 3.960 0.000 0.000 0.216 219 G C 1.719 176.640 174.900 0.035 0.000 1.171 219 G CA 0.748 45.854 45.100 0.009 0.000 0.775 219 G HN 0.573 nan 8.290 nan 0.000 0.543 220 A N 0.389 123.237 122.820 0.046 0.000 1.930 220 A HA 0.096 4.416 4.320 0.000 0.000 0.217 220 A C 2.470 180.158 177.584 0.175 0.000 1.175 220 A CA 1.708 53.798 52.037 0.089 0.000 0.627 220 A CB -0.324 18.727 19.000 0.086 0.000 0.815 220 A HN 0.392 nan 8.150 nan 0.000 0.443 221 M N -0.478 119.220 119.600 0.163 0.000 2.086 221 M HA -0.148 4.332 4.480 0.000 0.000 0.261 221 M C 2.568 179.134 176.300 0.443 0.000 1.067 221 M CA 1.585 57.062 55.300 0.296 0.000 1.116 221 M CB -0.435 32.159 32.600 -0.010 0.000 1.348 221 M HN 0.462 nan 8.290 nan 0.000 0.407 222 A N 0.349 123.302 122.820 0.220 0.000 1.877 222 A HA -0.054 4.266 4.320 0.000 0.000 0.216 222 A C 2.372 180.035 177.584 0.133 0.000 1.186 222 A CA 1.943 54.089 52.037 0.181 0.000 0.620 222 A CB -1.054 17.996 19.000 0.083 0.000 0.822 222 A HN 0.501 nan 8.150 nan 0.000 0.443 223 A N -0.705 122.155 122.820 0.067 0.000 1.933 223 A HA -0.062 4.258 4.320 0.000 0.000 0.218 223 A C 2.417 179.964 177.584 -0.062 0.000 1.175 223 A CA 2.055 54.062 52.037 -0.049 0.000 0.628 223 A CB -0.763 18.197 19.000 -0.066 0.000 0.814 223 A HN 0.445 nan 8.150 nan 0.000 0.444 224 S N -0.950 114.821 115.700 0.118 0.000 2.383 224 S HA -0.115 4.355 4.470 0.000 0.000 0.227 224 S C 2.090 176.801 174.600 0.186 0.000 1.026 224 S CA 1.544 59.854 58.200 0.184 0.000 0.981 224 S CB -0.227 63.107 63.200 0.223 0.000 0.818 224 S HN 0.655 nan 8.310 nan 0.000 0.472 225 R N 0.857 121.431 120.500 0.123 0.000 2.119 225 R HA 0.096 4.436 4.340 0.000 0.000 0.222 225 R C 1.310 177.801 176.300 0.318 0.000 1.088 225 R CA 1.395 57.541 56.100 0.077 0.000 0.984 225 R CB -0.419 30.000 30.300 0.199 0.000 0.884 225 R HN 0.397 nan 8.270 nan 0.000 0.447 226 G N -0.910 108.021 108.800 0.218 0.000 2.144 226 G HA2 -0.252 3.708 3.960 0.000 0.000 0.218 226 G HA3 -0.252 3.708 3.960 0.000 0.000 0.218 226 G C 0.218 175.264 174.900 0.243 0.000 0.988 226 G CA 0.100 45.313 45.100 0.189 0.000 0.659 226 G HN 0.590 nan 8.290 nan 0.000 0.522 227 C N -0.893 118.539 119.300 0.220 0.000 2.349 227 C HA 0.919 5.379 4.460 0.000 0.000 0.361 227 C C 0.714 175.716 174.990 0.020 0.000 1.189 227 C CA -0.924 58.139 59.018 0.076 0.000 2.155 227 C CB 1.785 29.608 27.740 0.139 0.000 2.336 227 C HN 1.033 nan 8.230 nan 0.000 0.540 228 V N 1.963 121.856 119.914 -0.036 0.000 2.495 228 V HA 0.676 4.796 4.120 0.000 0.000 0.298 228 V C -0.650 175.421 176.094 -0.040 0.000 1.031 228 V CA -0.250 62.030 62.300 -0.033 0.000 0.871 228 V CB 1.817 33.611 31.823 -0.049 0.000 0.988 228 V HN 0.908 nan 8.190 nan 0.000 0.432 229 V N 8.340 128.238 119.914 -0.028 0.000 2.334 229 V HA 0.482 4.602 4.120 0.000 0.000 0.281 229 V C -0.021 176.047 176.094 -0.045 0.000 1.016 229 V CA -0.335 61.945 62.300 -0.033 0.000 0.832 229 V CB 1.369 33.180 31.823 -0.020 0.000 0.999 229 V HN 0.717 nan 8.190 nan 0.000 0.439 230 I N 4.902 125.427 120.570 -0.074 0.000 2.306 230 I HA 0.627 4.797 4.170 0.000 0.000 0.288 230 I C 0.485 176.557 176.117 -0.074 0.000 1.036 230 I CA -0.119 61.122 61.300 -0.099 0.000 1.221 230 I CB 1.169 39.062 38.000 -0.178 0.000 1.385 230 I HN 0.636 nan 8.210 nan 0.000 0.472 231 A N 4.920 127.721 122.820 -0.033 0.000 2.318 231 A HA 0.692 5.012 4.320 0.000 0.000 0.324 231 A C 0.121 177.712 177.584 0.011 0.000 1.170 231 A CA -0.549 51.494 52.037 0.011 0.000 0.810 231 A CB 1.008 20.042 19.000 0.057 0.000 1.198 231 A HN 0.682 nan 8.150 nan 0.000 0.484 232 S N 1.510 117.224 115.700 0.022 0.000 2.562 232 S HA 0.654 5.124 4.470 0.000 0.000 0.275 232 S C -0.606 174.031 174.600 0.062 0.000 1.281 232 S CA -0.454 57.766 58.200 0.033 0.000 1.045 232 S CB 1.134 64.354 63.200 0.034 0.000 0.962 232 S HN 1.456 nan 8.310 nan 0.000 0.503 233 L N 2.390 123.653 121.223 0.067 0.000 2.555 233 L HA 0.549 4.889 4.340 0.000 0.000 0.264 233 L C -1.667 175.243 176.870 0.066 0.000 0.972 233 L CA -0.444 54.436 54.840 0.067 0.000 0.876 233 L CB 1.317 43.416 42.059 0.067 0.000 1.216 233 L HN 0.759 nan 8.230 nan 0.000 0.415 234 N N 6.374 125.107 118.700 0.055 0.000 2.444 234 N HA 0.468 5.208 4.740 0.000 0.000 0.271 234 N C -2.172 173.360 175.510 0.037 0.000 1.069 234 N CA -1.170 51.909 53.050 0.049 0.000 0.965 234 N CB 1.130 39.640 38.487 0.038 0.000 1.092 234 N HN 0.442 nan 8.380 nan 0.000 0.476 235 P HA 0.015 nan 4.420 nan 0.000 0.261 235 P C 0.163 177.474 177.300 0.017 0.000 1.650 235 P CA 0.047 63.162 63.100 0.026 0.000 0.846 235 P CB -0.171 31.543 31.700 0.023 0.000 1.758 236 T N -0.008 114.555 114.554 0.015 0.000 2.217 236 T HA -0.211 4.139 4.350 0.000 0.000 0.206 236 T C 1.015 175.718 174.700 0.004 0.000 1.634 236 T CA 1.461 63.565 62.100 0.007 0.000 1.183 236 T CB -1.049 67.820 68.868 0.001 0.000 0.861 236 T HN 0.363 nan 8.240 nan 0.000 0.392 237 S N 1.622 117.324 115.700 0.003 0.000 2.593 237 S HA -0.043 4.427 4.470 0.000 0.000 0.300 237 S C 0.627 175.230 174.600 0.005 0.000 1.267 237 S CA -0.074 58.127 58.200 0.003 0.000 1.065 237 S CB -0.369 62.833 63.200 0.003 0.000 0.807 237 S HN 0.449 nan 8.310 nan 0.000 0.499 238 N N 3.097 121.798 118.700 0.002 0.000 2.378 238 N HA 0.047 4.787 4.740 0.000 0.000 0.243 238 N C -1.017 174.495 175.510 0.003 0.000 1.137 238 N CA -0.167 52.885 53.050 0.003 0.000 0.862 238 N CB 0.199 38.686 38.487 0.000 0.000 1.116 238 N HN 0.608 nan 8.380 nan 0.000 0.499 239 D N 1.493 121.896 120.400 0.005 0.000 2.365 239 D HA -0.030 4.610 4.640 0.000 0.000 0.237 239 D C 1.221 177.526 176.300 0.008 0.000 1.190 239 D CA -0.495 53.508 54.000 0.005 0.000 0.867 239 D CB 0.568 41.372 40.800 0.005 0.000 1.050 239 D HN 0.217 nan 8.370 nan 0.000 0.491 240 D N 3.673 124.078 120.400 0.007 0.000 2.369 240 D HA -0.308 4.332 4.640 0.000 0.000 0.213 240 D C 1.195 177.503 176.300 0.012 0.000 0.982 240 D CA 0.935 54.940 54.000 0.009 0.000 0.931 240 D CB 0.023 40.827 40.800 0.007 0.000 0.889 240 D HN 0.680 nan 8.370 nan 0.000 0.487 241 K N 1.211 121.619 120.400 0.013 0.000 2.262 241 K HA -0.018 4.302 4.320 0.000 0.000 0.200 241 K C 2.435 179.049 176.600 0.023 0.000 1.049 241 K CA 0.809 57.106 56.287 0.016 0.000 0.979 241 K CB -0.318 32.189 32.500 0.012 0.000 0.773 241 K HN 0.409 nan 8.250 nan 0.000 0.474 242 I N -2.434 118.149 120.570 0.023 0.000 4.035 242 I HA 0.112 4.282 4.170 0.000 0.000 0.321 242 I C 1.373 177.508 176.117 0.029 0.000 1.289 242 I CA -0.262 61.056 61.300 0.030 0.000 1.236 242 I CB 0.518 38.535 38.000 0.028 0.000 1.076 242 I HN -0.192 nan 8.210 nan 0.000 0.418 243 V N 1.692 121.619 119.914 0.022 0.000 2.626 243 V HA -0.163 3.957 4.120 0.000 0.000 0.252 243 V C 2.497 178.605 176.094 0.023 0.000 1.067 243 V CA 2.034 64.346 62.300 0.020 0.000 1.081 243 V CB -0.685 31.146 31.823 0.014 0.000 0.686 243 V HN 0.426 nan 8.190 nan 0.000 0.468 244 E N -0.057 120.158 120.200 0.025 0.000 2.299 244 E HA -0.066 4.284 4.350 0.000 0.000 0.193 244 E C 1.743 178.365 176.600 0.036 0.000 0.998 244 E CA 0.312 56.728 56.400 0.027 0.000 0.851 244 E CB -0.079 29.636 29.700 0.025 0.000 0.795 244 E HN 0.439 nan 8.360 nan 0.000 0.492 245 L N -0.583 120.665 121.223 0.042 0.000 2.313 245 L HA 0.028 4.368 4.340 0.000 0.000 0.214 245 L C 1.657 178.557 176.870 0.049 0.000 1.119 245 L CA 1.037 55.910 54.840 0.055 0.000 0.809 245 L CB -0.032 42.066 42.059 0.064 0.000 0.933 245 L HN 0.023 nan 8.230 nan 0.000 0.449 246 V N -0.563 119.376 119.914 0.041 0.000 2.446 246 V HA -0.152 3.968 4.120 0.000 0.000 0.244 246 V C 2.393 178.507 176.094 0.033 0.000 1.039 246 V CA 1.466 63.790 62.300 0.039 0.000 1.045 246 V CB -0.505 31.340 31.823 0.035 0.000 0.681 246 V HN 0.392 nan 8.190 nan 0.000 0.459 247 K N -0.049 120.368 120.400 0.028 0.000 2.288 247 K HA -0.169 4.151 4.320 0.000 0.000 0.201 247 K C 2.074 178.688 176.600 0.022 0.000 1.048 247 K CA 1.185 57.486 56.287 0.022 0.000 0.956 247 K CB 0.047 32.558 32.500 0.019 0.000 0.746 247 K HN 0.370 nan 8.250 nan 0.000 0.461 248 E N 1.377 121.594 120.200 0.028 0.000 2.051 248 E HA -0.040 4.310 4.350 0.000 0.000 0.189 248 E C 1.828 178.441 176.600 0.022 0.000 0.979 248 E CA 1.248 57.665 56.400 0.029 0.000 0.803 248 E CB -0.140 29.585 29.700 0.042 0.000 0.761 248 E HN 0.190 nan 8.360 nan 0.000 0.451 249 A N 0.149 122.984 122.820 0.026 0.000 1.883 249 A HA -0.193 4.127 4.320 0.000 0.000 0.217 249 A C 2.442 180.034 177.584 0.014 0.000 1.186 249 A CA 2.174 54.222 52.037 0.018 0.000 0.624 249 A CB -0.879 18.140 19.000 0.031 0.000 0.822 249 A HN 0.308 nan 8.150 nan 0.000 0.444 250 S N -1.005 114.706 115.700 0.020 0.000 2.368 250 S HA -0.138 4.332 4.470 0.000 0.000 0.224 250 S C 2.091 176.695 174.600 0.007 0.000 1.029 250 S CA 1.300 59.510 58.200 0.016 0.000 0.988 250 S CB -0.311 62.901 63.200 0.021 0.000 0.838 250 S HN 0.659 nan 8.310 nan 0.000 0.462 251 R N 0.953 121.458 120.500 0.008 0.000 2.057 251 R HA 0.018 4.358 4.340 0.000 0.000 0.229 251 R C 1.718 178.017 176.300 -0.002 0.000 1.136 251 R CA 1.717 57.818 56.100 0.003 0.000 0.952 251 R CB -0.191 30.113 30.300 0.007 0.000 0.848 251 R HN 0.294 nan 8.270 nan 0.000 0.430 252 S N 0.079 115.780 115.700 0.001 0.000 2.502 252 S HA 0.170 4.640 4.470 0.000 0.000 0.215 252 S C 0.741 175.335 174.600 -0.010 0.000 1.009 252 S CA -0.233 57.966 58.200 -0.003 0.000 0.908 252 S CB 0.460 63.663 63.200 0.005 0.000 0.801 252 S HN 0.372 nan 8.310 nan 0.000 0.505 253 N N 1.367 120.059 118.700 -0.013 0.000 2.205 253 N HA 0.220 4.960 4.740 0.000 0.000 0.201 253 N C -0.528 174.973 175.510 -0.015 0.000 1.128 253 N CA 0.141 53.179 53.050 -0.021 0.000 0.867 253 N CB 0.741 39.208 38.487 -0.033 0.000 0.996 253 N HN 0.125 nan 8.380 nan 0.000 0.503 254 S N -0.472 115.220 115.700 -0.012 0.000 2.509 254 S HA 0.303 4.773 4.470 0.000 0.000 0.297 254 S C 1.098 175.684 174.600 -0.024 0.000 1.118 254 S CA -0.534 57.658 58.200 -0.013 0.000 1.074 254 S CB 2.413 65.609 63.200 -0.007 0.000 1.038 254 S HN 0.056 nan 8.310 nan 0.000 0.498 255 T N 1.821 116.358 114.554 -0.028 0.000 2.937 255 T HA 0.110 4.460 4.350 0.000 0.000 0.260 255 T C 0.510 175.176 174.700 -0.056 0.000 1.051 255 T CA 0.707 62.778 62.100 -0.048 0.000 1.141 255 T CB 0.104 68.944 68.868 -0.047 0.000 0.879 255 T HN 0.494 nan 8.240 nan 0.000 0.459 256 S N -0.147 115.533 115.700 -0.034 0.000 2.595 256 S HA 0.710 5.180 4.470 0.000 0.000 0.281 256 S C -1.458 173.132 174.600 -0.016 0.000 1.117 256 S CA -0.775 57.407 58.200 -0.031 0.000 0.873 256 S CB 2.269 65.466 63.200 -0.005 0.000 1.108 256 S HN 0.217 nan 8.310 nan 0.000 0.477 257 L N 2.138 123.351 121.223 -0.018 0.000 2.408 257 L HA 0.731 5.071 4.340 0.000 0.000 0.268 257 L C -1.687 175.188 176.870 0.008 0.000 0.986 257 L CA -0.710 54.129 54.840 -0.000 0.000 0.820 257 L CB 1.783 43.841 42.059 -0.002 0.000 1.303 257 L HN 0.466 nan 8.230 nan 0.000 0.411 258 V N 5.645 125.583 119.914 0.040 0.000 2.409 258 V HA 0.433 4.553 4.120 0.000 0.000 0.290 258 V C -0.175 176.049 176.094 0.218 0.000 1.017 258 V CA -0.438 61.913 62.300 0.086 0.000 0.841 258 V CB 1.571 33.401 31.823 0.011 0.000 1.003 258 V HN 0.581 nan 8.190 nan 0.000 0.426 259 I N 2.324 123.034 120.570 0.233 0.000 2.569 259 I HA 0.836 5.006 4.170 0.000 0.000 0.296 259 I C 0.412 176.600 176.117 0.119 0.000 1.028 259 I CA -0.494 60.932 61.300 0.210 0.000 1.082 259 I CB 2.429 40.469 38.000 0.066 0.000 1.264 259 I HN 0.552 nan 8.210 nan 0.000 0.429 260 S N 3.168 118.748 115.700 -0.201 0.000 2.593 260 S HA 0.541 5.011 4.470 0.000 0.000 0.269 260 S C 0.317 174.685 174.600 -0.387 0.000 1.334 260 S CA 0.008 57.751 58.200 -0.762 0.000 1.015 260 S CB 1.131 63.715 63.200 -1.027 0.000 0.912 260 S HN 0.915 nan 8.310 nan 0.000 0.541 261 T N -1.943 112.374 114.554 -0.396 0.000 2.804 261 T HA 0.462 4.812 4.350 0.000 0.000 0.272 261 T C 0.091 174.673 174.700 -0.195 0.000 0.986 261 T CA -0.276 61.695 62.100 -0.216 0.000 0.999 261 T CB 0.651 69.428 68.868 -0.152 0.000 1.307 261 T HN 0.578 nan 8.240 nan 0.000 0.586 262 D N -0.449 119.877 120.400 -0.123 0.000 2.363 262 D HA 0.104 4.744 4.640 0.000 0.000 0.226 262 D C 0.380 176.629 176.300 -0.086 0.000 1.020 262 D CA -0.048 53.895 54.000 -0.096 0.000 0.892 262 D CB -0.493 40.269 40.800 -0.063 0.000 0.900 262 D HN 0.305 nan 8.370 nan 0.000 0.531 263 V N 1.691 121.546 119.914 -0.097 0.000 2.394 263 V HA 0.104 4.224 4.120 0.000 0.000 0.282 263 V C 0.046 176.084 176.094 -0.093 0.000 1.031 263 V CA -1.012 61.246 62.300 -0.069 0.000 0.881 263 V CB 1.477 33.274 31.823 -0.044 0.000 0.982 263 V HN 0.015 nan 8.190 nan 0.000 0.451 264 D N 3.996 124.363 120.400 -0.055 0.000 2.487 264 D HA 0.253 4.893 4.640 0.000 0.000 0.243 264 D C 1.266 177.555 176.300 -0.019 0.000 1.154 264 D CA 1.712 55.688 54.000 -0.040 0.000 0.876 264 D CB 1.214 42.022 40.800 0.012 0.000 1.161 264 D HN 0.995 nan 8.370 nan 0.000 0.478 265 G N 2.735 111.517 108.800 -0.030 0.000 2.205 265 G HA2 -0.308 3.652 3.960 0.000 0.000 0.261 265 G HA3 -0.308 3.652 3.960 0.000 0.000 0.261 265 G C 0.383 175.324 174.900 0.069 0.000 0.980 265 G CA 0.429 45.560 45.100 0.051 0.000 0.632 265 G HN 0.592 nan 8.290 nan 0.000 0.533 266 E N -0.322 119.825 120.200 -0.088 0.000 2.216 266 E HA 0.556 4.906 4.350 0.000 0.000 0.279 266 E C -0.609 175.859 176.600 -0.220 0.000 0.997 266 E CA -1.030 55.349 56.400 -0.035 0.000 0.817 266 E CB 0.639 30.315 29.700 -0.039 0.000 1.096 266 E HN 0.294 nan 8.360 nan 0.000 0.393 267 W N 1.823 123.105 121.300 -0.031 0.000 2.950 267 W HA 0.349 5.009 4.660 0.000 0.000 0.340 267 W C -0.558 175.922 176.519 -0.065 0.000 1.139 267 W CA -0.637 56.682 57.345 -0.043 0.000 1.188 267 W CB 1.600 31.032 29.460 -0.047 0.000 1.426 267 W HN 0.405 nan 8.180 nan 0.000 0.531 268 Q N 1.198 121.089 119.800 0.152 0.000 2.333 268 Q HA 0.649 4.989 4.340 0.000 0.000 0.267 268 Q C -1.432 174.544 176.000 -0.040 0.000 1.012 268 Q CA -0.602 55.206 55.803 0.010 0.000 0.824 268 Q CB 1.993 30.724 28.738 -0.011 0.000 1.290 268 Q HN 0.379 nan 8.270 nan 0.000 0.449 269 V N 5.125 124.903 119.914 -0.226 0.000 2.370 269 V HA 0.395 4.515 4.120 0.000 0.000 0.283 269 V C -0.702 175.251 176.094 -0.235 0.000 1.023 269 V CA -0.755 61.377 62.300 -0.280 0.000 0.857 269 V CB 1.330 32.791 31.823 -0.603 0.000 0.985 269 V HN 0.646 nan 8.190 nan 0.000 0.443 270 L N 4.704 125.854 121.223 -0.122 0.000 2.325 270 L HA 0.636 4.976 4.340 0.000 0.000 0.281 270 L C 0.105 176.919 176.870 -0.093 0.000 1.004 270 L CA 0.097 54.880 54.840 -0.095 0.000 0.823 270 L CB 1.512 43.535 42.059 -0.059 0.000 1.236 270 L HN 0.797 nan 8.230 nan 0.000 0.415 271 T N 2.968 117.452 114.554 -0.116 0.000 2.848 271 T HA 0.535 4.885 4.350 0.000 0.000 0.285 271 T C -0.161 174.406 174.700 -0.221 0.000 0.995 271 T CA -0.779 61.230 62.100 -0.151 0.000 0.970 271 T CB 1.356 70.131 68.868 -0.155 0.000 0.976 271 T HN 0.574 nan 8.240 nan 0.000 0.441 272 R N 3.317 123.691 120.500 -0.211 0.000 2.216 272 R HA 0.283 4.623 4.340 0.000 0.000 0.332 272 R C 1.567 177.638 176.300 -0.382 0.000 1.056 272 R CA -0.040 55.924 56.100 -0.227 0.000 0.901 272 R CB 0.633 30.846 30.300 -0.145 0.000 1.039 272 R HN 0.907 nan 8.270 nan 0.000 0.456 273 T N -0.783 113.472 114.554 -0.499 0.000 3.113 273 T HA 0.200 4.550 4.350 0.000 0.000 0.256 273 T C 0.900 175.342 174.700 -0.431 0.000 1.131 273 T CA 0.292 61.911 62.100 -0.801 0.000 1.074 273 T CB 0.351 68.670 68.868 -0.915 0.000 0.944 273 T HN 0.700 nan 8.240 nan 0.000 0.516 274 G N 0.392 109.045 108.800 -0.245 0.000 2.336 274 G HA2 0.249 4.209 3.960 0.000 0.000 0.300 274 G HA3 0.249 4.209 3.960 0.000 0.000 0.300 274 G C -1.671 173.183 174.900 -0.076 0.000 1.375 274 G CA -0.993 44.025 45.100 -0.137 0.000 0.885 274 G HN 0.288 nan 8.290 nan 0.000 0.599 275 E N 0.125 120.300 120.200 -0.043 0.000 2.498 275 E HA 0.364 4.714 4.350 0.000 0.000 0.252 275 E C 1.499 178.104 176.600 0.007 0.000 1.025 275 E CA 1.366 57.760 56.400 -0.009 0.000 0.938 275 E CB -0.253 29.453 29.700 0.009 0.000 0.947 275 E HN 2.192 nan 8.360 nan 0.000 0.478 276 G N 3.583 112.394 108.800 0.018 0.000 2.189 276 G HA2 -0.281 3.679 3.960 0.000 0.000 0.267 276 G HA3 -0.281 3.679 3.960 0.000 0.000 0.267 276 G C 0.025 174.942 174.900 0.030 0.000 0.975 276 G CA 0.445 45.568 45.100 0.038 0.000 0.644 276 G HN 0.423 nan 8.290 nan 0.000 0.537 277 L N 0.131 121.359 121.223 0.008 0.000 2.469 277 L HA 0.509 4.849 4.340 0.000 0.000 0.253 277 L C 1.194 178.062 176.870 -0.004 0.000 1.143 277 L CA -0.484 54.369 54.840 0.021 0.000 0.804 277 L CB 0.289 42.352 42.059 0.008 0.000 1.214 277 L HN 0.343 nan 8.230 nan 0.000 0.476 278 Q N 0.392 120.201 119.800 0.015 0.000 2.373 278 Q HA 0.222 4.562 4.340 0.000 0.000 0.255 278 Q C -0.252 175.711 176.000 -0.062 0.000 0.980 278 Q CA -0.075 55.726 55.803 -0.003 0.000 0.882 278 Q CB 0.708 29.467 28.738 0.035 0.000 1.249 278 Q HN 0.284 nan 8.270 nan 0.000 0.438 279 R N 2.961 123.427 120.500 -0.056 0.000 2.221 279 R HA 0.329 4.669 4.340 0.000 0.000 0.327 279 R C -0.954 175.307 176.300 -0.066 0.000 1.033 279 R CA -0.227 55.821 56.100 -0.086 0.000 0.887 279 R CB 0.331 30.593 30.300 -0.063 0.000 1.057 279 R HN 0.551 nan 8.270 nan 0.000 0.455 280 L N 2.189 123.356 121.223 -0.092 0.000 2.387 280 L HA 0.544 4.884 4.340 0.000 0.000 0.266 280 L C 0.323 177.171 176.870 -0.036 0.000 1.059 280 L CA -0.738 54.080 54.840 -0.038 0.000 0.801 280 L CB 1.914 43.964 42.059 -0.015 0.000 1.223 280 L HN 0.630 nan 8.230 nan 0.000 0.456 281 T N 0.233 114.787 114.554 -0.001 0.000 2.956 281 T HA 0.523 4.873 4.350 0.000 0.000 0.312 281 T C -1.357 173.354 174.700 0.019 0.000 1.151 281 T CA -0.501 61.578 62.100 -0.034 0.000 1.024 281 T CB 0.950 69.797 68.868 -0.036 0.000 1.140 281 T HN 0.872 nan 8.240 nan 0.000 0.473 282 H N 0.571 119.568 119.070 -0.122 0.000 3.017 282 H HA 0.616 5.172 4.556 0.000 0.000 0.346 282 H C -1.517 173.751 175.328 -0.101 0.000 1.286 282 H CA -0.747 55.203 56.048 -0.164 0.000 1.120 282 H CB 1.307 30.777 29.762 -0.486 0.000 1.860 282 H HN 0.541 nan 8.280 nan 0.000 0.542 283 T N 1.702 116.296 114.554 0.067 0.000 2.925 283 T HA 0.486 4.836 4.350 0.000 0.000 0.285 283 T C -0.529 174.275 174.700 0.173 0.000 1.021 283 T CA -0.661 61.478 62.100 0.065 0.000 1.042 283 T CB 1.270 70.186 68.868 0.081 0.000 1.037 283 T HN 0.253 nan 8.240 nan 0.000 0.481 284 L N 2.718 124.040 121.223 0.165 0.000 2.386 284 L HA 0.503 4.843 4.340 0.000 0.000 0.271 284 L C -0.589 176.390 176.870 0.182 0.000 0.993 284 L CA -0.590 54.372 54.840 0.204 0.000 0.819 284 L CB 2.088 44.264 42.059 0.195 0.000 1.294 284 L HN 0.487 nan 8.230 nan 0.000 0.414 285 Q N 1.753 121.633 119.800 0.133 0.000 2.309 285 Q HA 0.812 5.152 4.340 0.000 0.000 0.264 285 Q C -0.370 175.521 176.000 -0.181 0.000 1.008 285 Q CA -0.506 55.341 55.803 0.074 0.000 0.853 285 Q CB 2.373 31.218 28.738 0.178 0.000 1.314 285 Q HN 0.756 nan 8.270 nan 0.000 0.448 286 T N -2.160 112.257 114.554 -0.229 0.000 2.864 286 T HA 0.867 5.217 4.350 0.000 0.000 0.299 286 T C -0.570 173.933 174.700 -0.330 0.000 1.166 286 T CA -0.739 61.096 62.100 -0.443 0.000 1.007 286 T CB 1.753 70.500 68.868 -0.201 0.000 1.219 286 T HN 0.597 nan 8.240 nan 0.000 0.506 287 S N 0.002 115.520 115.700 -0.303 0.000 2.550 287 S HA 0.648 5.118 4.470 0.000 0.000 0.270 287 S C -1.858 172.662 174.600 -0.133 0.000 1.145 287 S CA -1.025 57.128 58.200 -0.078 0.000 0.852 287 S CB 0.754 64.072 63.200 0.197 0.000 1.119 287 S HN 0.723 nan 8.310 nan 0.000 0.465 288 Y N 0.878 121.223 120.300 0.075 0.000 2.310 288 Y HA 0.684 5.234 4.550 0.000 0.000 0.326 288 Y C 1.265 177.196 175.900 0.052 0.000 1.151 288 Y CA 0.690 58.825 58.100 0.058 0.000 1.195 288 Y CB 1.509 40.000 38.460 0.051 0.000 1.210 288 Y HN 1.097 nan 8.280 nan 0.000 0.483 289 G N 0.891 109.822 108.800 0.219 0.000 3.019 289 G HA2 0.249 4.209 3.960 0.000 0.000 0.152 289 G HA3 0.249 4.209 3.960 0.000 0.000 0.152 289 G C -0.972 173.974 174.900 0.076 0.000 1.320 289 G CA -0.631 44.541 45.100 0.119 0.000 1.013 289 G HN 0.544 nan 8.290 nan 0.000 0.593 290 E N -0.493 119.708 120.200 0.003 0.000 2.313 290 E HA 0.270 4.620 4.350 0.000 0.000 0.272 290 E C -0.233 176.323 176.600 -0.073 0.000 1.038 290 E CA -0.484 55.831 56.400 -0.141 0.000 0.863 290 E CB 0.201 29.732 29.700 -0.282 0.000 1.060 290 E HN 0.545 nan 8.360 nan 0.000 0.402 291 H N 2.064 121.150 119.070 0.028 0.000 2.820 291 H HA -0.169 4.387 4.556 0.000 0.000 0.295 291 H C 0.074 175.419 175.328 0.028 0.000 1.187 291 H CA 0.887 56.944 56.048 0.015 0.000 1.144 291 H CB -2.036 27.734 29.762 0.013 0.000 1.354 291 H HN 0.580 nan 8.280 nan 0.000 0.395 292 S N -2.790 112.978 115.700 0.113 0.000 3.476 292 S HA -0.175 4.295 4.470 0.000 0.000 0.309 292 S C 0.750 175.536 174.600 0.310 0.000 1.222 292 S CA 0.675 58.956 58.200 0.135 0.000 0.922 292 S CB -1.265 61.947 63.200 0.019 0.000 1.023 292 S HN 0.376 nan 8.310 nan 0.000 0.591 293 V N 2.597 122.654 119.914 0.238 0.000 2.508 293 V HA 0.250 4.370 4.120 0.000 0.000 0.281 293 V C 0.596 176.792 176.094 0.170 0.000 1.041 293 V CA -0.059 62.345 62.300 0.173 0.000 1.016 293 V CB 1.200 33.094 31.823 0.119 0.000 0.984 293 V HN 0.470 nan 8.190 nan 0.000 0.478 294 L N 5.367 126.630 121.223 0.067 0.000 2.343 294 L HA 0.602 4.942 4.340 0.000 0.000 0.275 294 L C 0.035 176.846 176.870 -0.097 0.000 1.056 294 L CA 0.294 55.058 54.840 -0.126 0.000 0.804 294 L CB 1.927 43.835 42.059 -0.252 0.000 1.203 294 L HN 0.686 nan 8.230 nan 0.000 0.440 295 T N 5.439 119.922 114.554 -0.119 0.000 2.861 295 T HA 0.534 4.885 4.350 0.000 0.000 0.287 295 T C -0.060 174.566 174.700 -0.124 0.000 1.003 295 T CA -0.306 61.767 62.100 -0.045 0.000 0.977 295 T CB 1.519 70.431 68.868 0.074 0.000 0.996 295 T HN 0.383 nan 8.240 nan 0.000 0.448 296 I N 4.366 124.920 120.570 -0.027 0.000 2.304 296 I HA 0.255 4.425 4.170 0.000 0.000 0.291 296 I C 0.345 176.562 176.117 0.166 0.000 1.018 296 I CA -0.928 60.372 61.300 -0.000 0.000 1.260 296 I CB 0.528 38.601 38.000 0.122 0.000 1.390 296 I HN 0.546 nan 8.210 nan 0.000 0.475 297 H N 3.932 123.074 119.070 0.120 0.000 2.771 297 H HA 0.254 4.810 4.556 0.000 0.000 0.364 297 H C 0.283 175.640 175.328 0.048 0.000 1.133 297 H CA -0.372 55.724 56.048 0.079 0.000 1.423 297 H CB 0.693 30.491 29.762 0.060 0.000 1.425 297 H HN 0.545 nan 8.280 nan 0.000 0.606 298 T N -1.326 113.290 114.554 0.104 0.000 2.881 298 T HA 0.413 4.763 4.350 0.000 0.000 0.291 298 T C 0.313 174.991 174.700 -0.036 0.000 0.990 298 T CA -0.847 61.217 62.100 -0.059 0.000 0.976 298 T CB 0.995 69.695 68.868 -0.280 0.000 0.970 298 T HN 0.654 nan 8.240 nan 0.000 0.438 307 A N 1.545 124.386 122.820 0.035 0.000 2.351 307 A HA 0.668 4.988 4.320 0.000 0.000 0.257 307 A C -0.004 177.587 177.584 0.011 0.000 1.087 307 A CA 0.261 52.310 52.037 0.020 0.000 0.798 307 A CB 0.577 19.591 19.000 0.023 0.000 1.033 307 A HN 1.028 nan 8.150 nan 0.000 0.488 308 S N 1.388 117.088 115.700 0.000 0.000 2.707 308 S HA 0.619 5.089 4.470 0.000 0.000 0.303 308 S C 0.248 174.845 174.600 -0.005 0.000 1.132 308 S CA -0.089 58.109 58.200 -0.003 0.000 1.046 308 S CB 0.854 64.047 63.200 -0.011 0.000 1.004 308 S HN 1.610 nan 8.310 nan 0.000 0.483 309 G N 1.851 110.651 108.800 -0.001 0.000 2.720 309 G HA2 0.132 4.092 3.960 0.000 0.000 0.237 309 G HA3 0.132 4.092 3.960 0.000 0.000 0.237 309 G C 0.581 175.479 174.900 -0.003 0.000 1.239 309 G CA -0.483 44.617 45.100 -0.000 0.000 0.847 309 G HN 0.878 nan 8.290 nan 0.000 0.593 310 K N 0.483 120.881 120.400 -0.002 0.000 2.209 310 K HA -0.036 4.284 4.320 0.000 0.000 0.204 310 K C 2.592 179.191 176.600 -0.002 0.000 1.048 310 K CA 1.264 57.549 56.287 -0.003 0.000 0.940 310 K CB -0.164 32.336 32.500 -0.001 0.000 0.729 310 K HN 0.485 nan 8.250 nan 0.000 0.451 311 A N 1.123 123.943 122.820 -0.001 0.000 1.872 311 A HA -0.076 4.244 4.320 0.000 0.000 0.214 311 A C 1.946 179.529 177.584 -0.002 0.000 1.187 311 A CA 1.088 53.125 52.037 -0.001 0.000 0.614 311 A CB -0.419 18.581 19.000 0.001 0.000 0.826 311 A HN 0.289 nan 8.150 nan 0.000 0.442 312 I N -0.569 119.999 120.570 -0.003 0.000 2.454 312 I HA -0.235 3.936 4.170 0.000 0.000 0.254 312 I C 2.687 178.799 176.117 -0.007 0.000 1.156 312 I CA 1.095 62.392 61.300 -0.005 0.000 1.433 312 I CB -0.338 37.659 38.000 -0.004 0.000 1.082 312 I HN 0.366 nan 8.210 nan 0.000 0.432 313 Q N 0.965 120.760 119.800 -0.007 0.000 2.050 313 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 313 Q C 2.188 178.184 176.000 -0.007 0.000 0.980 313 Q CA 2.122 57.920 55.803 -0.009 0.000 0.840 313 Q CB -0.252 28.480 28.738 -0.010 0.000 0.898 313 Q HN 0.416 nan 8.270 nan 0.000 0.424 314 T N 0.433 114.985 114.554 -0.004 0.000 2.995 314 T HA -0.024 4.326 4.350 0.000 0.000 0.269 314 T C 1.861 176.559 174.700 -0.003 0.000 1.091 314 T CA 0.796 62.895 62.100 -0.002 0.000 1.128 314 T CB 0.037 68.905 68.868 0.000 0.000 0.891 314 T HN 0.052 nan 8.240 nan 0.000 0.492 315 V N 0.933 120.844 119.914 -0.005 0.000 2.626 315 V HA -0.070 4.050 4.120 0.000 0.000 0.252 315 V C 2.197 178.286 176.094 -0.009 0.000 1.067 315 V CA 1.071 63.367 62.300 -0.006 0.000 1.081 315 V CB -0.444 31.375 31.823 -0.007 0.000 0.686 315 V HN 0.381 nan 8.190 nan 0.000 0.468 316 I N -0.670 119.894 120.570 -0.009 0.000 2.500 316 I HA -0.064 4.106 4.170 0.000 0.000 0.252 316 I C 2.347 178.459 176.117 -0.008 0.000 1.142 316 I CA 1.235 62.528 61.300 -0.011 0.000 1.451 316 I CB -0.378 37.615 38.000 -0.012 0.000 1.093 316 I HN 0.101 nan 8.210 nan 0.000 0.430 317 K N 0.886 121.283 120.400 -0.004 0.000 2.057 317 K HA -0.106 4.214 4.320 0.000 0.000 0.206 317 K C 1.541 178.141 176.600 -0.000 0.000 1.050 317 K CA 1.410 57.697 56.287 0.000 0.000 0.935 317 K CB -0.893 31.609 32.500 0.003 0.000 0.715 317 K HN 0.493 nan 8.250 nan 0.000 0.439 318 N N 0.935 119.634 118.700 -0.003 0.000 2.609 318 N HA -0.119 4.621 4.740 0.000 0.000 0.190 318 N C 0.743 176.249 175.510 -0.007 0.000 1.157 318 N CA 0.960 54.008 53.050 -0.003 0.000 0.918 318 N CB -0.218 38.267 38.487 -0.004 0.000 0.978 318 N HN 0.095 nan 8.380 nan 0.000 0.448 319 D N 0.868 121.262 120.400 -0.011 0.000 2.144 319 D HA -0.100 4.540 4.640 0.000 0.000 0.200 319 D C 1.484 177.776 176.300 -0.014 0.000 0.978 319 D CA 1.013 55.002 54.000 -0.018 0.000 0.833 319 D CB -0.054 40.731 40.800 -0.025 0.000 0.961 319 D HN 0.487 nan 8.370 nan 0.000 0.470 320 E N 0.126 120.323 120.200 -0.005 0.000 2.152 320 E HA -0.026 4.324 4.350 0.000 0.000 0.192 320 E C 1.114 177.715 176.600 0.002 0.000 0.983 320 E CA -0.057 56.344 56.400 0.002 0.000 0.818 320 E CB 0.271 29.978 29.700 0.011 0.000 0.758 320 E HN 0.273 nan 8.360 nan 0.000 0.467 321 L N 0.000 121.224 121.223 0.001 0.000 2.949 321 L HA 0.000 4.340 4.340 0.000 0.000 0.249 321 L CA 0.000 54.841 54.840 0.002 0.000 0.813 321 L CB 0.000 42.060 42.059 0.001 0.000 0.961 321 L HN 0.000 nan 8.230 nan 0.000 0.502