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_K 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 0.000 176.189 176.300 -0.185 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 -0.731 119.708 120.570 -0.220 0.000 2.577 2 I HA 0.638 4.808 4.170 0.000 0.000 0.300 2 I C -1.088 174.791 176.117 -0.396 0.000 0.990 2 I CA -0.411 60.783 61.300 -0.178 0.000 1.283 2 I CB 1.257 39.207 38.000 -0.083 0.000 1.411 2 I HN 0.581 nan 8.210 nan 0.000 0.515 3 H N 5.552 124.566 119.070 -0.093 0.000 2.622 3 H HA 0.577 5.133 4.556 0.000 0.000 0.363 3 H C -0.884 174.177 175.328 -0.445 0.000 1.151 3 H CA -0.630 55.255 56.048 -0.272 0.000 1.184 3 H CB 2.519 32.092 29.762 -0.315 0.000 1.643 3 H HN 0.513 nan 8.280 nan 0.000 0.531 4 L N 2.508 123.499 121.223 -0.386 0.000 2.331 4 L HA 0.452 4.792 4.340 0.000 0.000 0.275 4 L C -1.013 175.566 176.870 -0.485 0.000 1.022 4 L CA -0.749 53.904 54.840 -0.312 0.000 0.812 4 L CB 0.891 42.873 42.059 -0.129 0.000 1.257 4 L HN 0.472 nan 8.230 nan 0.000 0.435 5 Y N -0.489 119.869 120.300 0.097 0.000 2.625 5 Y HA 0.477 5.027 4.550 0.000 0.000 0.338 5 Y C -0.785 175.158 175.900 0.072 0.000 1.123 5 Y CA -1.404 56.764 58.100 0.112 0.000 1.046 5 Y CB 1.813 40.379 38.460 0.175 0.000 1.299 5 Y HN 0.658 nan 8.280 nan 0.000 0.464 6 D N -0.813 119.754 120.400 0.279 0.000 2.592 6 D HA 0.603 5.243 4.640 0.000 0.000 0.263 6 D C 0.563 176.967 176.300 0.174 0.000 1.132 6 D CA -0.449 53.646 54.000 0.158 0.000 0.996 6 D CB 0.972 41.838 40.800 0.110 0.000 1.442 6 D HN 0.613 nan 8.370 nan 0.000 0.486 7 A N 0.299 123.188 122.820 0.114 0.000 1.903 7 A HA -0.282 4.038 4.320 0.000 0.000 0.219 7 A C 1.794 179.471 177.584 0.156 0.000 1.191 7 A CA 2.028 54.141 52.037 0.126 0.000 0.638 7 A CB -0.857 18.188 19.000 0.076 0.000 0.823 7 A HN 0.584 nan 8.150 nan 0.000 0.451 8 K N -0.024 120.448 120.400 0.120 0.000 2.002 8 K HA -0.126 4.194 4.320 0.000 0.000 0.209 8 K C 2.494 179.163 176.600 0.115 0.000 1.048 8 K CA 1.718 58.063 56.287 0.098 0.000 0.930 8 K CB -0.295 32.249 32.500 0.073 0.000 0.714 8 K HN 0.681 nan 8.250 nan 0.000 0.438 9 S N 0.913 116.714 115.700 0.167 0.000 2.382 9 S HA -0.174 4.296 4.470 0.000 0.000 0.228 9 S C 1.938 176.655 174.600 0.196 0.000 1.027 9 S CA 0.863 59.188 58.200 0.209 0.000 0.991 9 S CB -0.594 62.785 63.200 0.299 0.000 0.823 9 S HN 0.286 nan 8.310 nan 0.000 0.469 10 F N 3.155 123.120 119.950 0.024 0.000 2.102 10 F HA 0.116 4.643 4.527 0.000 0.000 0.298 10 F C 2.566 178.292 175.800 -0.123 0.000 1.105 10 F CA 0.749 58.632 58.000 -0.194 0.000 1.239 10 F CB -0.975 37.916 39.000 -0.183 0.000 0.991 10 F HN 0.274 nan 8.300 nan 0.000 0.474 11 A N 0.173 122.963 122.820 -0.050 0.000 1.933 11 A HA -0.206 4.114 4.320 0.000 0.000 0.218 11 A C 2.271 179.761 177.584 -0.157 0.000 1.175 11 A CA 1.819 53.780 52.037 -0.127 0.000 0.628 11 A CB -0.663 18.336 19.000 -0.003 0.000 0.814 11 A HN 0.462 nan 8.150 nan 0.000 0.444 12 K N -0.970 119.376 120.400 -0.089 0.000 2.057 12 K HA -0.088 4.232 4.320 0.000 0.000 0.206 12 K C 1.946 178.485 176.600 -0.102 0.000 1.050 12 K CA 1.282 57.531 56.287 -0.062 0.000 0.935 12 K CB -0.379 32.119 32.500 -0.004 0.000 0.715 12 K HN 0.407 nan 8.250 nan 0.000 0.439 13 L N 1.667 122.790 121.223 -0.167 0.000 2.012 13 L HA -0.191 4.149 4.340 0.000 0.000 0.210 13 L C 2.159 178.885 176.870 -0.240 0.000 1.073 13 L CA 1.728 56.450 54.840 -0.197 0.000 0.748 13 L CB -0.327 41.544 42.059 -0.315 0.000 0.891 13 L HN 0.040 nan 8.230 nan 0.000 0.431 14 R N -0.078 120.175 120.500 -0.412 0.000 2.091 14 R HA -0.089 4.251 4.340 0.000 0.000 0.238 14 R C 2.202 178.445 176.300 -0.094 0.000 1.136 14 R CA 1.411 57.328 56.100 -0.303 0.000 0.959 14 R CB -1.199 28.845 30.300 -0.426 0.000 0.856 14 R HN 0.584 nan 8.270 nan 0.000 0.437 15 A N 0.926 123.689 122.820 -0.095 0.000 1.902 15 A HA -0.064 4.256 4.320 0.000 0.000 0.217 15 A C 2.379 180.004 177.584 0.068 0.000 1.181 15 A CA 1.786 53.811 52.037 -0.020 0.000 0.623 15 A CB -0.516 18.454 19.000 -0.050 0.000 0.818 15 A HN 0.353 nan 8.150 nan 0.000 0.443 16 A N -0.643 122.196 122.820 0.032 0.000 1.898 16 A HA -0.190 4.130 4.320 0.000 0.000 0.216 16 A C 2.119 179.770 177.584 0.112 0.000 1.181 16 A CA 1.627 53.705 52.037 0.068 0.000 0.620 16 A CB -0.578 18.444 19.000 0.038 0.000 0.819 16 A HN 0.644 nan 8.150 nan 0.000 0.442 17 Q N -1.968 117.880 119.800 0.080 0.000 2.084 17 Q HA -0.212 4.128 4.340 0.000 0.000 0.202 17 Q C 2.009 178.094 176.000 0.140 0.000 0.978 17 Q CA 1.830 57.684 55.803 0.084 0.000 0.844 17 Q CB -0.400 28.349 28.738 0.019 0.000 0.898 17 Q HN 0.814 nan 8.270 nan 0.000 0.426 18 Y N 0.904 121.247 120.300 0.071 0.000 2.165 18 Y HA -0.277 4.274 4.550 0.000 0.000 0.286 18 Y C 2.230 178.273 175.900 0.239 0.000 1.155 18 Y CA 1.499 59.708 58.100 0.182 0.000 1.164 18 Y CB -0.315 38.218 38.460 0.122 0.000 0.978 18 Y HN 0.104 nan 8.280 nan 0.000 0.513 19 A N 0.208 123.233 122.820 0.341 0.000 1.930 19 A HA -0.061 4.259 4.320 0.000 0.000 0.217 19 A C 2.377 180.046 177.584 0.141 0.000 1.175 19 A CA 1.482 53.663 52.037 0.240 0.000 0.627 19 A CB -1.423 17.686 19.000 0.182 0.000 0.815 19 A HN 0.575 nan 8.150 nan 0.000 0.443 20 A N -1.713 121.196 122.820 0.147 0.000 2.024 20 A HA -0.048 4.272 4.320 0.000 0.000 0.220 20 A C 1.901 179.519 177.584 0.056 0.000 1.164 20 A CA 1.762 53.888 52.037 0.147 0.000 0.643 20 A CB -0.509 18.598 19.000 0.179 0.000 0.806 20 A HN 0.756 nan 8.150 nan 0.000 0.451 21 F N -1.730 118.126 119.950 -0.156 0.000 2.490 21 F HA 0.164 4.691 4.527 0.000 0.000 0.280 21 F C 2.306 177.912 175.800 -0.323 0.000 1.030 21 F CA 0.926 58.746 58.000 -0.300 0.000 1.367 21 F CB 0.017 38.719 39.000 -0.497 0.000 1.131 21 F HN 0.265 nan 8.300 nan 0.000 0.632 22 H N -0.838 118.106 119.070 -0.209 0.000 2.415 22 H HA 0.037 4.593 4.556 0.000 0.000 0.297 22 H C 1.985 177.224 175.328 -0.147 0.000 1.048 22 H CA 2.034 57.933 56.048 -0.249 0.000 1.365 22 H CB -0.325 29.282 29.762 -0.258 0.000 1.421 22 H HN 0.386 nan 8.280 nan 0.000 0.533 23 T N -2.491 112.099 114.554 0.060 0.000 2.964 23 T HA 0.045 4.395 4.350 0.000 0.000 0.249 23 T C 0.575 175.285 174.700 0.017 0.000 1.000 23 T CA -0.362 61.767 62.100 0.049 0.000 0.992 23 T CB 0.197 69.124 68.868 0.099 0.000 1.087 23 T HN -0.118 nan 8.240 nan 0.000 0.489 24 D N 2.704 123.117 120.400 0.022 0.000 2.406 24 D HA 0.461 5.101 4.640 0.000 0.000 0.234 24 D C 0.290 176.593 176.300 0.006 0.000 1.196 24 D CA 0.405 54.424 54.000 0.032 0.000 0.881 24 D CB 0.468 41.312 40.800 0.075 0.000 1.205 24 D HN 0.605 nan 8.370 nan 0.000 0.453 25 A N 2.277 125.111 122.820 0.024 0.000 2.450 25 A HA 0.376 4.696 4.320 0.000 0.000 0.255 25 A C -2.160 175.441 177.584 0.028 0.000 1.096 25 A CA -1.145 50.904 52.037 0.019 0.000 0.778 25 A CB -0.052 18.966 19.000 0.030 0.000 1.031 25 A HN 0.308 nan 8.150 nan 0.000 0.494 26 P HA 0.171 nan 4.420 nan 0.000 0.260 26 P C 1.078 178.413 177.300 0.058 0.000 1.185 26 P CA 2.094 65.201 63.100 0.012 0.000 0.763 26 P CB 0.481 32.183 31.700 0.004 0.000 0.776 27 G N 2.814 111.668 108.800 0.090 0.000 2.179 27 G HA2 -0.321 3.639 3.960 0.000 0.000 0.260 27 G HA3 -0.321 3.639 3.960 0.000 0.000 0.260 27 G C 1.305 176.340 174.900 0.224 0.000 0.977 27 G CA 0.588 45.779 45.100 0.151 0.000 0.641 27 G HN 0.556 nan 8.290 nan 0.000 0.533 28 S N -1.173 114.638 115.700 0.185 0.000 2.383 28 S HA -0.101 4.370 4.470 0.000 0.000 0.227 28 S C 1.871 176.615 174.600 0.240 0.000 1.026 28 S CA 1.445 59.749 58.200 0.173 0.000 0.981 28 S CB -0.479 62.788 63.200 0.112 0.000 0.818 28 S HN 0.786 nan 8.310 nan 0.000 0.472 29 W N 1.771 123.122 121.300 0.084 0.000 2.363 29 W HA -0.125 4.535 4.660 0.000 0.000 0.296 29 W C 1.880 178.474 176.519 0.126 0.000 1.212 29 W CA 1.022 58.418 57.345 0.086 0.000 1.260 29 W CB -0.763 28.735 29.460 0.063 0.000 1.131 29 W HN 0.376 nan 8.180 nan 0.000 0.530 30 F N 2.273 122.421 119.950 0.331 0.000 2.075 30 F HA -0.254 4.273 4.527 0.000 0.000 0.297 30 F C 2.114 177.973 175.800 0.098 0.000 1.113 30 F CA 2.578 60.696 58.000 0.196 0.000 1.218 30 F CB -0.856 38.217 39.000 0.121 0.000 0.984 30 F HN -0.285 nan 8.300 nan 0.000 0.472 31 D N -0.841 119.622 120.400 0.105 0.000 2.133 31 D HA -0.255 4.385 4.640 0.000 0.000 0.195 31 D C 2.330 178.553 176.300 -0.129 0.000 0.997 31 D CA 1.692 55.665 54.000 -0.045 0.000 0.840 31 D CB -0.803 40.043 40.800 0.076 0.000 0.947 31 D HN 0.498 nan 8.370 nan 0.000 0.452 32 H N 0.475 119.454 119.070 -0.152 0.000 2.321 32 H HA -0.113 4.444 4.556 0.000 0.000 0.300 32 H C 1.903 177.062 175.328 -0.283 0.000 1.087 32 H CA 2.384 58.300 56.048 -0.221 0.000 1.319 32 H CB 0.109 29.698 29.762 -0.287 0.000 1.379 32 H HN 0.233 nan 8.280 nan 0.000 0.501 33 T N -1.945 112.406 114.554 -0.338 0.000 2.915 33 T HA -0.052 4.298 4.350 0.000 0.000 0.269 33 T C 2.319 176.740 174.700 -0.465 0.000 1.071 33 T CA 1.189 63.038 62.100 -0.418 0.000 1.132 33 T CB -0.457 68.240 68.868 -0.285 0.000 0.878 33 T HN 0.147 nan 8.240 nan 0.000 0.479 34 S N 1.306 116.696 115.700 -0.516 0.000 2.368 34 S HA 0.067 4.537 4.470 0.000 0.000 0.225 34 S C 2.378 176.779 174.600 -0.332 0.000 1.030 34 S CA 1.113 59.032 58.200 -0.468 0.000 0.999 34 S CB -1.052 61.836 63.200 -0.520 0.000 0.844 34 S HN 0.786 nan 8.310 nan 0.000 0.459 35 G N 1.233 109.828 108.800 -0.341 0.000 2.421 35 G HA2 -0.163 3.797 3.960 0.000 0.000 0.216 35 G HA3 -0.163 3.797 3.960 0.000 0.000 0.216 35 G C 1.464 176.188 174.900 -0.293 0.000 1.171 35 G CA 1.030 45.958 45.100 -0.288 0.000 0.775 35 G HN 0.419 nan 8.290 nan 0.000 0.543 36 V N 0.954 120.631 119.914 -0.396 0.000 2.332 36 V HA -0.150 3.970 4.120 0.000 0.000 0.248 36 V C 2.921 178.886 176.094 -0.216 0.000 1.055 36 V CA 1.532 63.644 62.300 -0.313 0.000 1.038 36 V CB -0.414 31.191 31.823 -0.362 0.000 0.651 36 V HN 0.339 nan 8.190 nan 0.000 0.450 37 L N -0.410 120.675 121.223 -0.230 0.000 2.093 37 L HA -0.161 4.179 4.340 0.000 0.000 0.208 37 L C 2.535 179.338 176.870 -0.111 0.000 1.085 37 L CA 1.524 56.272 54.840 -0.154 0.000 0.755 37 L CB -0.579 41.383 42.059 -0.162 0.000 0.904 37 L HN 0.392 nan 8.230 nan 0.000 0.435 38 E N -0.300 119.821 120.200 -0.130 0.000 2.204 38 E HA -0.160 4.190 4.350 0.000 0.000 0.194 38 E C 2.025 178.578 176.600 -0.077 0.000 0.989 38 E CA 1.307 57.650 56.400 -0.095 0.000 0.824 38 E CB -0.059 29.579 29.700 -0.103 0.000 0.756 38 E HN 0.468 nan 8.360 nan 0.000 0.477 39 S N 0.321 115.967 115.700 -0.090 0.000 2.650 39 S HA 0.054 4.524 4.470 0.000 0.000 0.219 39 S C 0.769 175.340 174.600 -0.049 0.000 0.960 39 S CA -0.411 57.747 58.200 -0.070 0.000 0.925 39 S CB -0.083 63.067 63.200 -0.084 0.000 0.775 39 S HN -0.109 nan 8.310 nan 0.000 0.525 40 V N 2.463 122.351 119.914 -0.043 0.000 2.775 40 V HA 0.123 4.243 4.120 0.000 0.000 0.299 40 V C 1.322 177.413 176.094 -0.006 0.000 1.062 40 V CA -0.204 62.084 62.300 -0.020 0.000 1.063 40 V CB 0.863 32.678 31.823 -0.012 0.000 0.994 40 V HN 0.492 nan 8.190 nan 0.000 0.483 41 E N 1.390 121.595 120.200 0.009 0.000 2.526 41 E HA -0.091 4.259 4.350 0.000 0.000 0.205 41 E C -0.471 176.144 176.600 0.024 0.000 1.104 41 E CA 0.412 56.823 56.400 0.019 0.000 0.899 41 E CB -0.330 29.390 29.700 0.035 0.000 0.838 41 E HN 0.894 nan 8.360 nan 0.000 0.564 42 D N -1.757 118.655 120.400 0.019 0.000 10.484 42 D HA -0.141 4.499 4.640 0.000 0.000 0.318 42 D C 0.735 177.060 176.300 0.041 0.000 3.002 42 D CA 1.071 55.084 54.000 0.022 0.000 2.679 42 D CB -0.577 40.232 40.800 0.016 0.000 1.149 42 D HN 0.260 nan 8.370 nan 0.000 0.891 43 G N 1.065 109.888 108.800 0.038 0.000 2.184 43 G HA2 -0.330 3.630 3.960 0.000 0.000 0.264 43 G HA3 -0.330 3.630 3.960 0.000 0.000 0.264 43 G C 0.523 175.468 174.900 0.074 0.000 0.975 43 G CA 0.675 45.811 45.100 0.060 0.000 0.642 43 G HN 0.797 nan 8.290 nan 0.000 0.536 44 T N 3.220 117.802 114.554 0.046 0.000 2.794 44 T HA 0.482 4.832 4.350 0.000 0.000 0.296 44 T C -2.156 172.480 174.700 -0.106 0.000 0.949 44 T CA -0.583 61.519 62.100 0.003 0.000 1.101 44 T CB 1.679 70.568 68.868 0.035 0.000 0.905 44 T HN 0.074 nan 8.240 nan 0.000 0.516 45 P HA 0.092 nan 4.420 nan 0.000 0.267 45 P C 0.698 177.942 177.300 -0.092 0.000 1.205 45 P CA -0.176 62.772 63.100 -0.253 0.000 0.765 45 P CB 0.568 31.991 31.700 -0.461 0.000 0.828 46 V N 1.879 121.796 119.914 0.005 0.000 3.473 46 V HA 0.367 4.487 4.120 0.000 0.000 0.253 46 V C 0.237 176.437 176.094 0.178 0.000 1.340 46 V CA 0.460 62.840 62.300 0.134 0.000 1.103 46 V CB 0.038 31.986 31.823 0.209 0.000 0.881 46 V HN 0.316 nan 8.190 nan 0.000 0.451 47 L N 1.422 122.660 121.223 0.024 0.000 2.464 47 L HA 0.889 5.229 4.340 0.000 0.000 0.266 47 L C -1.065 175.748 176.870 -0.095 0.000 0.965 47 L CA -0.322 54.411 54.840 -0.179 0.000 0.833 47 L CB 2.038 43.855 42.059 -0.402 0.000 1.296 47 L HN 0.306 nan 8.230 nan 0.000 0.405 48 A N 5.758 128.477 122.820 -0.168 0.000 2.356 48 A HA 0.781 5.101 4.320 0.000 0.000 0.310 48 A C -1.444 176.084 177.584 -0.094 0.000 1.075 48 A CA -0.467 51.511 52.037 -0.098 0.000 0.746 48 A CB 1.677 20.597 19.000 -0.134 0.000 1.221 48 A HN 0.708 nan 8.150 nan 0.000 0.443 49 I N 1.562 122.121 120.570 -0.017 0.000 2.769 49 I HA 0.673 4.843 4.170 0.000 0.000 0.298 49 I C 0.397 176.543 176.117 0.049 0.000 1.128 49 I CA -0.683 60.604 61.300 -0.022 0.000 1.031 49 I CB 2.078 40.033 38.000 -0.075 0.000 1.235 49 I HN 0.765 nan 8.210 nan 0.000 0.423 50 G N 5.827 114.673 108.800 0.076 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 -0.252 174.791 174.900 0.238 0.000 1.211 50 G CA -0.331 44.858 45.100 0.147 0.000 0.842 50 G HN 0.619 nan 8.290 nan 0.000 0.519 51 V N 0.704 120.776 119.914 0.263 0.000 3.234 51 V HA 0.477 4.597 4.120 0.000 0.000 0.317 51 V C 1.504 177.808 176.094 0.350 0.000 1.081 51 V CA -0.367 62.148 62.300 0.358 0.000 1.037 51 V CB 1.393 33.403 31.823 0.312 0.000 1.148 51 V HN 0.851 nan 8.190 nan 0.000 0.453 52 E N 1.013 121.437 120.200 0.374 0.000 2.108 52 E HA -0.277 4.073 4.350 0.000 0.000 0.203 52 E C 2.084 178.692 176.600 0.013 0.000 1.022 52 E CA 2.501 58.935 56.400 0.057 0.000 0.823 52 E CB -0.184 29.573 29.700 0.095 0.000 0.744 52 E HN 1.027 nan 8.360 nan 0.000 0.456 53 S N -1.755 113.981 115.700 0.060 0.000 2.447 53 S HA 0.000 4.470 4.470 0.000 0.000 0.233 53 S C 1.633 176.243 174.600 0.017 0.000 1.006 53 S CA 1.093 59.302 58.200 0.015 0.000 0.957 53 S CB 0.359 63.551 63.200 -0.013 0.000 0.773 53 S HN 0.572 nan 8.310 nan 0.000 0.507 54 G N 0.352 109.187 108.800 0.058 0.000 2.253 54 G HA2 -0.147 3.813 3.960 0.000 0.000 0.209 54 G HA3 -0.147 3.813 3.960 0.000 0.000 0.209 54 G C -0.275 174.671 174.900 0.076 0.000 0.997 54 G CA 0.006 45.145 45.100 0.066 0.000 0.640 54 G HN 0.514 nan 8.290 nan 0.000 0.496 55 D N 0.841 121.283 120.400 0.069 0.000 2.384 55 D HA 0.660 5.301 4.640 0.000 0.000 0.244 55 D C 0.676 177.088 176.300 0.187 0.000 1.251 55 D CA 1.017 55.074 54.000 0.096 0.000 0.961 55 D CB 1.193 41.993 40.800 0.001 0.000 1.116 55 D HN 0.863 nan 8.370 nan 0.000 0.484 56 A N 0.174 123.128 122.820 0.223 0.000 2.435 56 A HA 0.675 4.995 4.320 0.000 0.000 0.304 56 A C -0.371 177.281 177.584 0.114 0.000 1.064 56 A CA -0.769 51.363 52.037 0.157 0.000 0.727 56 A CB 0.859 19.906 19.000 0.078 0.000 1.284 56 A HN 0.508 nan 8.150 nan 0.000 0.415 57 I N -0.506 120.062 120.570 -0.005 0.000 2.607 57 I HA 0.867 5.037 4.170 0.000 0.000 0.305 57 I C -0.864 175.107 176.117 -0.243 0.000 0.995 57 I CA -1.061 60.103 61.300 -0.228 0.000 1.148 57 I CB 1.802 39.612 38.000 -0.316 0.000 1.323 57 I HN 0.252 nan 8.210 nan 0.000 0.461 58 V N 3.903 123.563 119.914 -0.424 0.000 2.769 58 V HA 0.562 4.682 4.120 0.000 0.000 0.312 58 V C -0.697 175.060 176.094 -0.563 0.000 1.061 58 V CA -0.392 61.709 62.300 -0.332 0.000 0.931 58 V CB 1.728 33.403 31.823 -0.246 0.000 1.010 58 V HN 0.591 nan 8.190 nan 0.000 0.433 59 F N 1.306 121.165 119.950 -0.152 0.000 2.593 59 F HA 0.644 5.171 4.527 0.000 0.000 0.320 59 F C 0.074 175.817 175.800 -0.095 0.000 1.060 59 F CA -0.986 56.943 58.000 -0.119 0.000 0.940 59 F CB 1.603 40.535 39.000 -0.113 0.000 1.268 59 F HN 0.689 nan 8.300 nan 0.000 0.475 60 D N -0.653 119.822 120.400 0.125 0.000 2.478 60 D HA 0.240 4.880 4.640 0.000 0.000 0.263 60 D C 0.645 177.000 176.300 0.090 0.000 1.153 60 D CA -0.813 53.224 54.000 0.062 0.000 1.038 60 D CB 0.576 41.392 40.800 0.026 0.000 1.120 60 D HN 0.612 nan 8.370 nan 0.000 0.564 61 K N -0.509 119.926 120.400 0.059 0.000 2.360 61 K HA -0.174 4.146 4.320 0.000 0.000 0.201 61 K C 0.178 176.798 176.600 0.033 0.000 1.046 61 K CA 1.255 57.571 56.287 0.049 0.000 0.940 61 K CB -0.654 31.855 32.500 0.014 0.000 0.748 61 K HN 0.388 nan 8.250 nan 0.000 0.465 62 N N 0.512 119.234 118.700 0.038 0.000 2.279 62 N HA 0.229 4.969 4.740 0.000 0.000 0.226 62 N C -0.521 175.015 175.510 0.043 0.000 1.126 62 N CA 0.234 53.299 53.050 0.025 0.000 0.846 62 N CB 0.914 39.413 38.487 0.019 0.000 1.050 62 N HN 0.340 nan 8.380 nan 0.000 0.502 63 A N 0.731 123.592 122.820 0.067 0.000 2.826 63 A HA -0.278 4.042 4.320 0.000 0.000 0.274 63 A C 0.315 178.034 177.584 0.225 0.000 1.443 63 A CA 0.906 52.992 52.037 0.081 0.000 0.833 63 A CB -1.891 17.091 19.000 -0.029 0.000 1.023 63 A HN 0.579 nan 8.150 nan 0.000 0.600 64 Q N -0.638 119.279 119.800 0.196 0.000 2.271 64 Q HA 0.517 4.857 4.340 0.000 0.000 0.258 64 Q C 0.280 176.321 176.000 0.069 0.000 0.936 64 Q CA -0.860 55.019 55.803 0.128 0.000 0.909 64 Q CB 0.809 29.575 28.738 0.048 0.000 1.253 64 Q HN 0.572 nan 8.270 nan 0.000 0.440 65 R N 3.863 124.310 120.500 -0.087 0.000 2.491 65 R HA 0.223 4.563 4.340 0.000 0.000 0.283 65 R C -0.694 175.432 176.300 -0.290 0.000 1.072 65 R CA -0.018 55.816 56.100 -0.443 0.000 1.048 65 R CB 0.422 30.410 30.300 -0.519 0.000 0.983 65 R HN 0.604 nan 8.270 nan 0.000 0.450 66 I N 5.426 125.797 120.570 -0.331 0.000 2.315 66 I HA 0.036 4.206 4.170 0.000 0.000 0.291 66 I C 0.967 176.963 176.117 -0.201 0.000 1.006 66 I CA -0.246 60.934 61.300 -0.199 0.000 1.265 66 I CB 1.815 39.711 38.000 -0.174 0.000 1.387 66 I HN 0.560 nan 8.210 nan 0.000 0.475 67 V N 6.591 126.426 119.914 -0.131 0.000 2.825 67 V HA 0.368 4.488 4.120 0.000 0.000 0.246 67 V C 0.734 176.801 176.094 -0.046 0.000 1.068 67 V CA 0.917 63.146 62.300 -0.118 0.000 1.088 67 V CB 0.541 32.307 31.823 -0.095 0.000 0.733 67 V HN 0.763 nan 8.190 nan 0.000 0.468 68 A N -0.567 122.254 122.820 0.001 0.000 2.427 68 A HA 0.727 5.047 4.320 0.000 0.000 0.298 68 A C -1.764 175.900 177.584 0.132 0.000 1.036 68 A CA -0.427 51.638 52.037 0.047 0.000 0.701 68 A CB 1.335 20.349 19.000 0.022 0.000 1.250 68 A HN 0.550 nan 8.150 nan 0.000 0.412 69 Y N 1.851 122.134 120.300 -0.029 0.000 2.287 69 Y HA 0.381 4.931 4.550 0.000 0.000 0.321 69 Y C -0.475 175.417 175.900 -0.013 0.000 1.173 69 Y CA -0.436 57.650 58.100 -0.023 0.000 1.124 69 Y CB 1.307 39.749 38.460 -0.030 0.000 1.201 69 Y HN 0.707 nan 8.280 nan 0.000 0.421 70 K N 4.102 124.321 120.400 -0.301 0.000 2.382 70 K HA 0.020 4.340 4.320 0.000 0.000 0.275 70 K C -0.019 176.455 176.600 -0.211 0.000 1.009 70 K CA -0.158 56.004 56.287 -0.210 0.000 0.970 70 K CB 0.613 32.992 32.500 -0.202 0.000 0.934 70 K HN 0.751 nan 8.250 nan 0.000 0.479 71 E N 2.861 123.033 120.200 -0.047 0.000 2.708 71 E HA -0.187 4.163 4.350 0.000 0.000 0.260 71 E C -0.811 175.782 176.600 -0.010 0.000 0.937 71 E CA 0.898 57.309 56.400 0.017 0.000 0.953 71 E CB 0.461 30.172 29.700 0.019 0.000 0.915 71 E HN 0.363 nan 8.360 nan 0.000 0.487 72 K N 2.731 123.177 120.400 0.076 0.000 2.535 72 K HA 0.305 4.625 4.320 0.000 0.000 0.251 72 K C -1.637 175.023 176.600 0.100 0.000 0.942 72 K CA -0.636 55.694 56.287 0.073 0.000 0.798 72 K CB 1.718 34.282 32.500 0.107 0.000 1.267 72 K HN 0.447 nan 8.250 nan 0.000 0.434 73 S N 1.332 117.071 115.700 0.066 0.000 2.664 73 S HA 0.703 5.173 4.470 0.000 0.000 0.304 73 S C -1.215 173.420 174.600 0.058 0.000 1.099 73 S CA -0.733 57.505 58.200 0.063 0.000 1.003 73 S CB 1.921 65.149 63.200 0.046 0.000 1.092 73 S HN 0.353 nan 8.310 nan 0.000 0.525 74 V N 1.771 121.720 119.914 0.057 0.000 2.711 74 V HA 0.433 4.553 4.120 0.000 0.000 0.304 74 V C -0.620 175.499 176.094 0.042 0.000 1.097 74 V CA -0.796 61.534 62.300 0.050 0.000 0.906 74 V CB 1.986 33.845 31.823 0.060 0.000 1.015 74 V HN 0.790 nan 8.190 nan 0.000 0.427 75 K N 3.029 123.448 120.400 0.030 0.000 2.213 75 K HA 0.827 5.147 4.320 0.000 0.000 0.270 75 K C 0.028 176.638 176.600 0.017 0.000 1.002 75 K CA -0.181 56.119 56.287 0.022 0.000 0.868 75 K CB 1.641 34.151 32.500 0.015 0.000 1.093 75 K HN 0.910 nan 8.250 nan 0.000 0.454 76 A N 2.712 125.539 122.820 0.012 0.000 2.239 76 A HA 0.185 4.505 4.320 0.000 0.000 0.303 76 A C 0.837 178.418 177.584 -0.006 0.000 1.114 76 A CA -0.272 51.769 52.037 0.005 0.000 0.871 76 A CB 0.354 19.354 19.000 -0.000 0.000 1.201 76 A HN 0.974 nan 8.150 nan 0.000 0.506 77 E N -0.680 119.514 120.200 -0.011 0.000 2.204 77 E HA -0.210 4.140 4.350 0.000 0.000 0.194 77 E C 0.624 177.204 176.600 -0.033 0.000 0.989 77 E CA 1.314 57.704 56.400 -0.016 0.000 0.824 77 E CB -0.178 29.515 29.700 -0.012 0.000 0.756 77 E HN 0.601 nan 8.360 nan 0.000 0.477 78 D N 0.459 120.829 120.400 -0.051 0.000 2.309 78 D HA -0.109 4.531 4.640 0.000 0.000 0.212 78 D C 1.523 177.797 176.300 -0.044 0.000 0.968 78 D CA 1.651 55.608 54.000 -0.071 0.000 0.882 78 D CB -0.145 40.597 40.800 -0.097 0.000 0.918 78 D HN 0.448 nan 8.370 nan 0.000 0.503 79 G N -0.530 108.254 108.800 -0.026 0.000 2.241 79 G HA2 -0.291 3.669 3.960 0.000 0.000 0.244 79 G HA3 -0.291 3.669 3.960 0.000 0.000 0.244 79 G C 0.466 175.360 174.900 -0.010 0.000 0.998 79 G CA 0.733 45.823 45.100 -0.015 0.000 0.621 79 G HN 0.709 nan 8.290 nan 0.000 0.519 80 S N -0.191 115.500 115.700 -0.015 0.000 2.593 80 S HA 0.679 5.149 4.470 0.000 0.000 0.269 80 S C 0.273 174.878 174.600 0.007 0.000 1.334 80 S CA 0.125 58.321 58.200 -0.006 0.000 1.015 80 S CB 2.110 65.300 63.200 -0.016 0.000 0.912 80 S HN 1.927 nan 8.310 nan 0.000 0.541 81 V N -0.633 119.292 119.914 0.019 0.000 2.735 81 V HA 0.884 5.004 4.120 0.000 0.000 0.310 81 V C -0.254 175.870 176.094 0.050 0.000 1.061 81 V CA -0.600 61.719 62.300 0.033 0.000 0.913 81 V CB 1.399 33.240 31.823 0.031 0.000 1.005 81 V HN 1.194 nan 8.190 nan 0.000 0.428 82 S N 3.298 119.039 115.700 0.069 0.000 2.501 82 S HA 0.918 5.388 4.470 0.000 0.000 0.301 82 S C -0.624 174.032 174.600 0.095 0.000 1.096 82 S CA -0.691 57.570 58.200 0.103 0.000 1.063 82 S CB 1.622 64.906 63.200 0.141 0.000 1.042 82 S HN 1.280 nan 8.310 nan 0.000 0.494 83 V N 2.058 122.032 119.914 0.100 0.000 2.735 83 V HA 0.679 4.799 4.120 0.000 0.000 0.310 83 V C -0.768 175.378 176.094 0.086 0.000 1.061 83 V CA -0.715 61.639 62.300 0.090 0.000 0.913 83 V CB 1.858 33.726 31.823 0.076 0.000 1.005 83 V HN 0.874 nan 8.190 nan 0.000 0.428 84 V N 3.650 123.629 119.914 0.108 0.000 2.638 84 V HA 0.648 4.768 4.120 0.000 0.000 0.306 84 V C -0.634 175.576 176.094 0.193 0.000 1.052 84 V CA -0.428 61.925 62.300 0.087 0.000 0.885 84 V CB 1.758 33.583 31.823 0.003 0.000 0.999 84 V HN 0.961 nan 8.190 nan 0.000 0.424 85 Q N 3.102 122.987 119.800 0.143 0.000 2.280 85 Q HA 0.625 4.965 4.340 0.000 0.000 0.259 85 Q C -2.293 173.783 176.000 0.127 0.000 0.964 85 Q CA -0.346 55.570 55.803 0.188 0.000 0.844 85 Q CB 2.585 31.391 28.738 0.114 0.000 1.334 85 Q HN 0.583 nan 8.270 nan 0.000 0.423 86 V N 3.290 123.300 119.914 0.160 0.000 2.459 86 V HA 0.554 4.674 4.120 0.000 0.000 0.295 86 V C -0.605 175.538 176.094 0.082 0.000 1.029 86 V CA -0.536 61.812 62.300 0.080 0.000 0.874 86 V CB 1.698 33.535 31.823 0.025 0.000 0.985 86 V HN 0.780 nan 8.190 nan 0.000 0.438 87 E N 3.890 124.134 120.200 0.074 0.000 2.263 87 E HA 0.382 4.732 4.350 0.000 0.000 0.268 87 E C -0.014 176.644 176.600 0.096 0.000 0.884 87 E CA -0.576 55.867 56.400 0.072 0.000 0.766 87 E CB 1.075 30.816 29.700 0.069 0.000 1.196 87 E HN 0.737 nan 8.360 nan 0.000 0.416 88 N N 3.334 122.075 118.700 0.068 0.000 2.725 88 N HA -0.243 4.497 4.740 0.000 0.000 0.249 88 N C 0.486 176.049 175.510 0.088 0.000 1.103 88 N CA 2.087 55.191 53.050 0.089 0.000 0.707 88 N CB -1.128 37.438 38.487 0.130 0.000 1.043 88 N HN 0.946 nan 8.380 nan 0.000 0.553 89 G N -2.936 105.830 108.800 -0.057 0.000 2.176 89 G HA2 -0.276 3.684 3.960 0.000 0.000 0.253 89 G HA3 -0.276 3.684 3.960 0.000 0.000 0.253 89 G C 0.009 174.533 174.900 -0.626 0.000 0.979 89 G CA 0.402 45.306 45.100 -0.326 0.000 0.641 89 G HN 0.434 nan 8.290 nan 0.000 0.530 90 F N -0.268 119.654 119.950 -0.046 0.000 2.576 90 F HA 0.682 5.209 4.527 0.000 0.000 0.313 90 F C 0.545 176.325 175.800 -0.034 0.000 1.078 90 F CA -1.082 56.892 58.000 -0.043 0.000 0.921 90 F CB 1.738 40.725 39.000 -0.021 0.000 1.232 90 F HN 0.080 nan 8.300 nan 0.000 0.459 91 M N 2.882 122.564 119.600 0.136 0.000 2.269 91 M HA 0.077 4.557 4.480 0.000 0.000 0.350 91 M C 0.290 176.645 176.300 0.092 0.000 1.429 91 M CA 0.330 55.671 55.300 0.068 0.000 1.063 91 M CB 0.745 33.363 32.600 0.030 0.000 1.841 91 M HN 0.695 nan 8.290 nan 0.000 0.455 92 K N 2.592 123.036 120.400 0.073 0.000 2.335 92 K HA 0.247 4.567 4.320 0.000 0.000 0.195 92 K C -0.425 176.209 176.600 0.056 0.000 1.058 92 K CA 0.907 57.234 56.287 0.066 0.000 0.988 92 K CB 0.755 33.294 32.500 0.065 0.000 0.880 92 K HN 0.737 nan 8.250 nan 0.000 0.513 93 Q N -1.152 118.681 119.800 0.055 0.000 2.309 93 Q HA 0.561 4.901 4.340 0.000 0.000 0.273 93 Q C -0.745 175.280 176.000 0.042 0.000 1.040 93 Q CA -0.567 55.269 55.803 0.055 0.000 0.834 93 Q CB 2.495 31.270 28.738 0.062 0.000 1.345 93 Q HN 0.247 nan 8.270 nan 0.000 0.414 94 G N 1.294 110.125 108.800 0.052 0.000 2.293 94 G HA2 0.030 3.990 3.960 0.000 0.000 0.282 94 G HA3 0.030 3.990 3.960 0.000 0.000 0.282 94 G C -1.706 173.235 174.900 0.068 0.000 1.299 94 G CA -0.636 44.478 45.100 0.023 0.000 1.018 94 G HN 0.817 nan 8.290 nan 0.000 0.478 95 H N -0.680 118.410 119.070 0.033 0.000 2.977 95 H HA 0.723 5.279 4.556 0.000 0.000 0.350 95 H C -0.371 174.971 175.328 0.022 0.000 1.238 95 H CA -0.922 55.146 56.048 0.034 0.000 1.124 95 H CB 1.137 30.924 29.762 0.041 0.000 1.866 95 H HN 0.698 nan 8.280 nan 0.000 0.550 96 R N 0.137 120.726 120.500 0.148 0.000 2.582 96 R HA 0.457 4.797 4.340 0.000 0.000 0.271 96 R C 0.349 176.725 176.300 0.126 0.000 1.078 96 R CA 0.651 56.787 56.100 0.061 0.000 1.127 96 R CB 0.755 31.094 30.300 0.066 0.000 1.038 96 R HN 1.008 nan 8.270 nan 0.000 0.500 97 G N 1.302 110.079 108.800 -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 -1.475 173.335 174.900 -0.149 0.000 1.270 97 G CA -0.912 44.146 45.100 -0.071 0.000 0.982 97 G HN 0.574 nan 8.290 nan 0.000 0.506 98 W N 0.396 121.761 121.300 0.108 0.000 2.253 98 W HA 0.536 5.196 4.660 0.000 0.000 0.322 98 W C 1.542 178.112 176.519 0.085 0.000 1.342 98 W CA -0.448 56.942 57.345 0.076 0.000 1.218 98 W CB 0.520 30.033 29.460 0.088 0.000 1.205 98 W HN 0.401 nan 8.180 nan 0.000 0.551 99 L N 3.867 125.224 121.223 0.224 0.000 2.592 99 L HA 0.199 4.539 4.340 0.000 0.000 0.227 99 L C 0.083 177.039 176.870 0.144 0.000 1.127 99 L CA 0.044 54.934 54.840 0.083 0.000 0.884 99 L CB -0.468 41.554 42.059 -0.061 0.000 1.065 99 L HN 0.155 nan 8.230 nan 0.000 0.457 100 V N -0.810 119.229 119.914 0.208 0.000 2.789 100 V HA 0.218 4.338 4.120 0.000 0.000 0.311 100 V C -0.886 175.277 176.094 0.115 0.000 1.073 100 V CA -0.865 61.511 62.300 0.128 0.000 0.921 100 V CB 2.790 34.662 31.823 0.082 0.000 1.009 100 V HN -0.055 nan 8.190 nan 0.000 0.426 101 D N 2.904 123.346 120.400 0.071 0.000 2.339 101 D HA 0.274 4.914 4.640 0.000 0.000 0.256 101 D C 0.587 176.877 176.300 -0.017 0.000 1.214 101 D CA 0.341 54.373 54.000 0.054 0.000 0.877 101 D CB 0.928 41.761 40.800 0.056 0.000 1.111 101 D HN 0.425 nan 8.370 nan 0.000 0.478 102 L N 2.499 123.696 121.223 -0.043 0.000 2.575 102 L HA 0.091 4.431 4.340 0.000 0.000 0.228 102 L C 2.061 178.902 176.870 -0.049 0.000 1.075 102 L CA 0.460 55.228 54.840 -0.120 0.000 0.867 102 L CB 0.062 41.957 42.059 -0.273 0.000 1.097 102 L HN 0.483 nan 8.230 nan 0.000 0.485 103 T N -3.525 111.050 114.554 0.036 0.000 3.014 103 T HA 0.380 4.730 4.350 0.000 0.000 0.250 103 T C 1.303 176.015 174.700 0.020 0.000 1.060 103 T CA 0.452 62.593 62.100 0.069 0.000 1.040 103 T CB 0.522 69.534 68.868 0.240 0.000 0.971 103 T HN 0.367 nan 8.240 nan 0.000 0.497 104 G N 3.084 111.909 108.800 0.042 0.000 2.550 104 G HA2 -0.352 3.608 3.960 0.000 0.000 0.277 104 G HA3 -0.352 3.608 3.960 0.000 0.000 0.277 104 G C 0.495 175.456 174.900 0.102 0.000 1.190 104 G CA 0.389 45.518 45.100 0.048 0.000 0.971 104 G HN 0.815 nan 8.290 nan 0.000 0.559 105 E N -0.070 120.176 120.200 0.077 0.000 2.463 105 E HA 0.369 4.719 4.350 0.000 0.000 0.193 105 E C 1.159 177.736 176.600 -0.039 0.000 1.041 105 E CA -0.313 56.116 56.400 0.048 0.000 0.879 105 E CB 0.277 30.029 29.700 0.088 0.000 0.997 105 E HN 0.418 nan 8.360 nan 0.000 0.478 106 L N 3.238 124.477 121.223 0.027 0.000 2.387 106 L HA 0.213 4.553 4.340 0.000 0.000 0.267 106 L C -0.295 176.679 176.870 0.172 0.000 1.197 106 L CA -0.620 54.270 54.840 0.083 0.000 1.070 106 L CB 0.539 42.646 42.059 0.079 0.000 1.349 106 L HN 0.122 nan 8.230 nan 0.000 0.422 107 V N -0.203 119.760 119.914 0.081 0.000 2.994 107 V HA 0.882 5.002 4.120 0.000 0.000 0.318 107 V C 0.816 176.953 176.094 0.073 0.000 1.085 107 V CA 0.054 62.417 62.300 0.105 0.000 0.998 107 V CB 1.435 33.303 31.823 0.076 0.000 1.063 107 V HN 0.734 nan 8.190 nan 0.000 0.447 108 G N 0.453 109.290 108.800 0.062 0.000 2.160 108 G HA2 -0.180 3.780 3.960 0.000 0.000 0.244 108 G HA3 -0.180 3.780 3.960 0.000 0.000 0.244 108 G C 0.085 174.972 174.900 -0.022 0.000 1.022 108 G CA 0.102 45.215 45.100 0.022 0.000 0.741 108 G HN 1.145 nan 8.290 nan 0.000 0.508 109 C N -0.243 119.022 119.300 -0.058 0.000 2.407 109 C HA 0.849 5.309 4.460 0.000 0.000 0.366 109 C C 0.938 175.788 174.990 -0.234 0.000 1.213 109 C CA -0.206 58.724 59.018 -0.148 0.000 2.011 109 C CB 1.961 29.565 27.740 -0.226 0.000 2.306 109 C HN 0.517 nan 8.230 nan 0.000 0.527 110 S N 1.556 117.118 115.700 -0.231 0.000 2.112 110 S HA 0.269 4.739 4.470 0.000 0.000 0.151 110 S C -2.768 171.736 174.600 -0.160 0.000 1.723 110 S CA -0.411 57.668 58.200 -0.202 0.000 1.263 110 S CB 0.106 63.191 63.200 -0.191 0.000 1.194 110 S HN 0.579 nan 8.310 nan 0.000 0.419 111 P HA -0.062 nan 4.420 nan 0.000 0.260 111 P C 0.194 177.425 177.300 -0.115 0.000 1.172 111 P CA 0.139 63.005 63.100 -0.391 0.000 0.760 111 P CB 0.356 31.476 31.700 -0.966 0.000 0.773 112 V N 5.716 125.594 119.914 -0.059 0.000 2.540 112 V HA -0.053 4.067 4.120 0.000 0.000 0.297 112 V C 1.185 177.269 176.094 -0.016 0.000 1.024 112 V CA 0.686 62.928 62.300 -0.096 0.000 1.105 112 V CB 0.833 32.488 31.823 -0.281 0.000 0.938 112 V HN 0.417 nan 8.190 nan 0.000 0.482 113 V N 6.213 126.136 119.914 0.015 0.000 3.307 113 V HA 0.672 4.792 4.120 0.000 0.000 0.253 113 V C 0.716 176.819 176.094 0.015 0.000 1.149 113 V CA 1.184 63.495 62.300 0.018 0.000 1.112 113 V CB 0.207 32.030 31.823 0.000 0.000 0.777 113 V HN 1.380 nan 8.190 nan 0.000 0.464 114 A N -0.417 122.430 122.820 0.044 0.000 2.490 114 A HA 0.657 4.977 4.320 0.000 0.000 0.292 114 A C -1.189 176.473 177.584 0.130 0.000 1.047 114 A CA -0.332 51.739 52.037 0.057 0.000 0.632 114 A CB 1.005 20.013 19.000 0.013 0.000 1.323 114 A HN 0.226 nan 8.150 nan 0.000 0.448 115 E N -0.292 119.994 120.200 0.144 0.000 2.292 115 E HA 0.704 5.054 4.350 0.000 0.000 0.272 115 E C -2.081 174.693 176.600 0.290 0.000 0.881 115 E CA -0.439 56.079 56.400 0.197 0.000 0.754 115 E CB 1.698 31.439 29.700 0.070 0.000 1.201 115 E HN 1.017 nan 8.360 nan 0.000 0.425 116 F N 2.360 122.411 119.950 0.168 0.000 2.650 116 F HA 0.462 4.989 4.527 0.000 0.000 0.310 116 F C 0.478 176.365 175.800 0.146 0.000 1.112 116 F CA 0.318 58.382 58.000 0.106 0.000 0.986 116 F CB 1.956 40.965 39.000 0.016 0.000 1.285 116 F HN 0.617 nan 8.300 nan 0.000 0.440 117 G N 2.617 110.948 108.800 -0.783 0.000 2.269 117 G HA2 0.112 4.072 3.960 0.000 0.000 0.277 117 G HA3 0.112 4.072 3.960 0.000 0.000 0.277 117 G C 1.168 175.885 174.900 -0.305 0.000 1.008 117 G CA 1.170 45.937 45.100 -0.555 0.000 0.774 117 G HN 2.419 nan 8.290 nan 0.000 0.511 118 G N -2.042 106.598 108.800 -0.267 0.000 2.157 118 G HA2 -0.213 3.747 3.960 0.000 0.000 0.248 118 G HA3 -0.213 3.747 3.960 0.000 0.000 0.248 118 G C 0.037 174.634 174.900 -0.504 0.000 0.979 118 G CA 0.702 45.591 45.100 -0.353 0.000 0.650 118 G HN 1.329 nan 8.290 nan 0.000 0.529 119 H N -0.294 118.713 119.070 -0.106 0.000 2.637 119 H HA 0.500 5.056 4.556 0.000 0.000 0.363 119 H C 0.265 175.516 175.328 -0.128 0.000 1.131 119 H CA -0.669 55.239 56.048 -0.234 0.000 1.183 119 H CB 1.291 30.691 29.762 -0.604 0.000 1.637 119 H HN 0.214 nan 8.280 nan 0.000 0.531 120 R N 1.915 122.362 120.500 -0.088 0.000 2.349 120 R HA 0.306 4.646 4.340 0.000 0.000 0.299 120 R C -0.866 175.344 176.300 -0.151 0.000 1.027 120 R CA -0.418 55.598 56.100 -0.141 0.000 0.958 120 R CB 0.862 30.879 30.300 -0.471 0.000 1.047 120 R HN 0.465 nan 8.270 nan 0.000 0.468 121 Y N 0.304 120.638 120.300 0.058 0.000 2.429 121 Y HA 0.446 4.996 4.550 0.000 0.000 0.342 121 Y C 0.380 176.367 175.900 0.146 0.000 1.004 121 Y CA -0.737 57.449 58.100 0.143 0.000 1.075 121 Y CB 2.032 40.541 38.460 0.081 0.000 1.214 121 Y HN 0.625 nan 8.280 nan 0.000 0.455 122 A N 1.692 124.706 122.820 0.323 0.000 2.286 122 A HA 0.616 4.936 4.320 0.000 0.000 0.286 122 A C 0.132 177.770 177.584 0.090 0.000 1.097 122 A CA -0.411 51.756 52.037 0.217 0.000 0.821 122 A CB 0.199 19.269 19.000 0.116 0.000 1.076 122 A HN 0.779 nan 8.150 nan 0.000 0.490 123 S N 0.312 116.019 115.700 0.012 0.000 2.671 123 S HA 0.824 5.294 4.470 0.000 0.000 0.272 123 S C 0.722 175.301 174.600 -0.034 0.000 1.174 123 S CA 0.183 58.368 58.200 -0.024 0.000 1.004 123 S CB 0.647 63.806 63.200 -0.067 0.000 1.077 123 S HN 2.701 nan 8.310 nan 0.000 0.553 124 G N -0.008 108.780 108.800 -0.021 0.000 2.472 124 G HA2 -0.058 3.902 3.960 0.000 0.000 0.205 124 G HA3 -0.058 3.902 3.960 0.000 0.000 0.205 124 G C -0.704 174.193 174.900 -0.005 0.000 1.270 124 G CA -0.201 44.892 45.100 -0.013 0.000 0.974 124 G HN 1.133 nan 8.290 nan 0.000 0.542 125 M N 0.321 119.916 119.600 -0.008 0.000 2.300 125 M HA 0.685 5.165 4.480 0.000 0.000 0.348 125 M C -0.693 175.601 176.300 -0.010 0.000 1.151 125 M CA -0.833 54.463 55.300 -0.008 0.000 1.046 125 M CB 1.734 34.331 32.600 -0.004 0.000 1.647 125 M HN 0.611 nan 8.290 nan 0.000 0.451 126 V N 6.711 126.617 119.914 -0.013 0.000 2.378 126 V HA 0.448 4.568 4.120 0.000 0.000 0.288 126 V C -0.268 175.818 176.094 -0.014 0.000 1.016 126 V CA -0.589 61.703 62.300 -0.013 0.000 0.840 126 V CB 1.402 33.212 31.823 -0.020 0.000 0.994 126 V HN 0.793 nan 8.190 nan 0.000 0.431 127 I N 4.931 125.501 120.570 -0.000 0.000 2.331 127 I HA 0.380 4.550 4.170 0.000 0.000 0.292 127 I C -0.418 175.710 176.117 0.018 0.000 0.998 127 I CA -0.619 60.689 61.300 0.013 0.000 1.267 127 I CB 1.925 39.941 38.000 0.026 0.000 1.386 127 I HN 0.290 nan 8.210 nan 0.000 0.476 128 V N 6.195 126.117 119.914 0.014 0.000 2.328 128 V HA 0.426 4.546 4.120 0.000 0.000 0.278 128 V C 0.150 176.310 176.094 0.109 0.000 1.021 128 V CA -0.022 62.296 62.300 0.031 0.000 0.838 128 V CB 1.182 32.955 31.823 -0.082 0.000 0.999 128 V HN 0.884 nan 8.190 nan 0.000 0.447 129 T N 2.892 117.552 114.554 0.178 0.000 2.587 129 T HA 0.883 5.233 4.350 0.000 0.000 0.282 129 T C -0.289 174.516 174.700 0.175 0.000 1.018 129 T CA 0.277 62.473 62.100 0.161 0.000 1.120 129 T CB 1.626 70.549 68.868 0.092 0.000 1.538 129 T HN 1.633 nan 8.240 nan 0.000 0.480 130 G N 1.062 109.913 108.800 0.085 0.000 2.406 130 G HA2 0.224 4.184 3.960 0.000 0.000 0.680 130 G HA3 0.224 4.184 3.960 0.000 0.000 0.680 130 G C -1.516 173.386 174.900 0.002 0.000 1.338 130 G CA -0.446 44.666 45.100 0.021 0.000 0.941 130 G HN 0.641 nan 8.290 nan 0.000 0.633 131 K N 0.449 120.832 120.400 -0.029 0.000 2.307 131 K HA 0.731 5.051 4.320 0.000 0.000 0.263 131 K C 0.490 177.058 176.600 -0.053 0.000 0.973 131 K CA 0.192 56.464 56.287 -0.025 0.000 0.846 131 K CB 1.263 33.753 32.500 -0.017 0.000 1.100 131 K HN 1.901 nan 8.250 nan 0.000 0.438 132 G N 1.991 110.763 108.800 -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 -0.421 174.455 174.900 -0.040 0.000 1.269 132 G CA -0.647 44.415 45.100 -0.063 0.000 0.873 132 G HN 0.502 nan 8.290 nan 0.000 0.494 133 N N 0.147 118.820 118.700 -0.045 0.000 2.333 133 N HA 0.039 4.779 4.740 0.000 0.000 0.178 133 N C 1.140 176.669 175.510 0.031 0.000 1.018 133 N CA 0.805 53.852 53.050 -0.006 0.000 0.882 133 N CB -0.117 38.367 38.487 -0.004 0.000 0.984 133 N HN 0.371 nan 8.380 nan 0.000 0.434 134 S N 0.699 116.388 115.700 -0.018 0.000 2.546 134 S HA 0.198 4.668 4.470 0.000 0.000 0.290 134 S C 0.813 175.561 174.600 0.247 0.000 1.262 134 S CA -0.418 57.830 58.200 0.080 0.000 1.083 134 S CB 0.464 63.512 63.200 -0.252 0.000 0.859 134 S HN 0.291 nan 8.310 nan 0.000 0.495 135 G N 2.653 111.665 108.800 0.353 0.000 2.380 135 G HA2 0.286 4.246 3.960 0.000 0.000 0.262 135 G HA3 0.286 4.246 3.960 0.000 0.000 0.262 135 G C 0.500 175.619 174.900 0.364 0.000 1.243 135 G CA -0.624 44.664 45.100 0.313 0.000 0.865 135 G HN 0.590 nan 8.290 nan 0.000 0.513 136 K N 1.172 121.736 120.400 0.273 0.000 2.103 136 K HA -0.003 4.317 4.320 0.000 0.000 0.204 136 K C 2.747 179.379 176.600 0.053 0.000 1.052 136 K CA 1.316 57.701 56.287 0.163 0.000 0.945 136 K CB -0.308 32.279 32.500 0.145 0.000 0.722 136 K HN 0.472 nan 8.250 nan 0.000 0.443 137 T N 1.466 116.086 114.554 0.111 0.000 2.684 137 T HA -0.090 4.260 4.350 0.000 0.000 0.267 137 T C -1.026 173.778 174.700 0.175 0.000 1.036 137 T CA 1.477 63.662 62.100 0.143 0.000 1.148 137 T CB -0.874 68.101 68.868 0.178 0.000 0.863 137 T HN 0.127 nan 8.240 nan 0.000 0.436 138 P HA 0.002 nan 4.420 nan 0.000 0.218 138 P C 1.671 178.961 177.300 -0.017 0.000 1.149 138 P CA 0.463 63.654 63.100 0.150 0.000 0.817 138 P CB -0.114 31.755 31.700 0.281 0.000 0.785 139 L N 0.425 121.562 121.223 -0.144 0.000 2.027 139 L HA -0.092 4.248 4.340 0.000 0.000 0.206 139 L C 2.104 178.746 176.870 -0.379 0.000 1.074 139 L CA 2.116 56.709 54.840 -0.411 0.000 0.745 139 L CB -1.213 40.328 42.059 -0.863 0.000 0.898 139 L HN -0.057 nan 8.230 nan 0.000 0.433 140 V N -2.802 116.931 119.914 -0.303 0.000 2.407 140 V HA -0.256 3.864 4.120 0.000 0.000 0.248 140 V C 2.526 178.363 176.094 -0.428 0.000 1.055 140 V CA 1.515 63.607 62.300 -0.346 0.000 1.049 140 V CB -1.248 30.397 31.823 -0.296 0.000 0.662 140 V HN 0.452 nan 8.190 nan 0.000 0.455 141 H N 0.868 119.793 119.070 -0.241 0.000 2.395 141 H HA 0.166 4.722 4.556 0.000 0.000 0.299 141 H C 2.498 177.590 175.328 -0.392 0.000 1.070 141 H CA 1.782 57.661 56.048 -0.282 0.000 1.356 141 H CB -0.092 29.641 29.762 -0.048 0.000 1.401 141 H HN 0.582 nan 8.280 nan 0.000 0.524 142 A N 0.905 123.602 122.820 -0.205 0.000 1.930 142 A HA -0.097 4.223 4.320 0.000 0.000 0.217 142 A C 2.425 179.761 177.584 -0.414 0.000 1.175 142 A CA 0.886 52.767 52.037 -0.260 0.000 0.627 142 A CB -0.571 18.291 19.000 -0.230 0.000 0.815 142 A HN 0.257 nan 8.150 nan 0.000 0.443 143 L N 0.001 120.948 121.223 -0.460 0.000 2.156 143 L HA 0.059 4.399 4.340 0.000 0.000 0.208 143 L C 2.354 178.873 176.870 -0.586 0.000 1.095 143 L CA 1.883 56.407 54.840 -0.527 0.000 0.770 143 L CB -0.891 40.892 42.059 -0.460 0.000 0.914 143 L HN 0.308 nan 8.230 nan 0.000 0.439 144 G N -1.271 107.113 108.800 -0.693 0.000 2.404 144 G HA2 -0.265 3.695 3.960 0.000 0.000 0.215 144 G HA3 -0.265 3.695 3.960 0.000 0.000 0.215 144 G C 1.504 175.929 174.900 -0.791 0.000 1.174 144 G CA 0.613 45.169 45.100 -0.906 0.000 0.780 144 G HN 0.394 nan 8.290 nan 0.000 0.537 145 E N 1.123 120.884 120.200 -0.732 0.000 2.077 145 E HA -0.076 4.274 4.350 0.000 0.000 0.193 145 E C 2.826 179.247 176.600 -0.299 0.000 0.989 145 E CA 1.192 57.444 56.400 -0.247 0.000 0.800 145 E CB -0.359 29.287 29.700 -0.091 0.000 0.746 145 E HN 0.266 nan 8.360 nan 0.000 0.452 146 A N 1.338 123.845 122.820 -0.523 0.000 1.877 146 A HA -0.122 4.198 4.320 0.000 0.000 0.216 146 A C 2.444 179.654 177.584 -0.622 0.000 1.186 146 A CA 1.314 52.851 52.037 -0.833 0.000 0.620 146 A CB -0.699 17.345 19.000 -1.593 0.000 0.822 146 A HN 0.308 nan 8.150 nan 0.000 0.443 147 L N -0.791 120.111 121.223 -0.535 0.000 2.291 147 L HA -0.034 4.306 4.340 0.000 0.000 0.214 147 L C 2.706 179.453 176.870 -0.204 0.000 1.120 147 L CA 0.724 55.355 54.840 -0.348 0.000 0.799 147 L CB -0.790 41.052 42.059 -0.361 0.000 0.925 147 L HN 0.500 nan 8.230 nan 0.000 0.446 148 G N -0.284 108.405 108.800 -0.185 0.000 2.422 148 G HA2 0.077 4.037 3.960 0.000 0.000 0.218 148 G HA3 0.077 4.037 3.960 0.000 0.000 0.218 148 G C 1.299 176.170 174.900 -0.048 0.000 1.146 148 G CA 0.856 45.911 45.100 -0.075 0.000 0.769 148 G HN 0.512 nan 8.290 nan 0.000 0.547 149 G N 0.563 109.328 108.800 -0.057 0.000 2.677 149 G HA2 -0.416 3.544 3.960 0.000 0.000 0.321 149 G HA3 -0.416 3.544 3.960 0.000 0.000 0.321 149 G C 1.280 176.188 174.900 0.014 0.000 1.181 149 G CA 1.057 46.153 45.100 -0.007 0.000 0.965 149 G HN 0.529 nan 8.290 nan 0.000 0.548 150 K N 1.389 121.801 120.400 0.020 0.000 2.305 150 K HA 0.125 4.445 4.320 0.000 0.000 0.199 150 K C 0.110 176.724 176.600 0.023 0.000 1.047 150 K CA 0.854 57.156 56.287 0.024 0.000 0.976 150 K CB 0.039 32.556 32.500 0.028 0.000 0.765 150 K HN 0.477 nan 8.250 nan 0.000 0.474 151 D N 1.155 121.566 120.400 0.019 0.000 2.277 151 D HA 0.161 4.801 4.640 0.000 0.000 0.250 151 D C -0.202 176.111 176.300 0.023 0.000 1.032 151 D CA -0.267 53.746 54.000 0.023 0.000 0.947 151 D CB 1.254 42.068 40.800 0.023 0.000 1.159 151 D HN -0.146 nan 8.370 nan 0.000 0.460 152 K N 0.355 120.758 120.400 0.006 0.000 2.168 152 K HA 0.242 4.562 4.320 0.000 0.000 0.258 152 K C -0.345 176.232 176.600 -0.038 0.000 1.010 152 K CA -0.502 55.758 56.287 -0.045 0.000 0.929 152 K CB 0.612 33.038 32.500 -0.122 0.000 0.998 152 K HN 0.430 nan 8.250 nan 0.000 0.479 153 Y N -1.396 118.829 120.300 -0.124 0.000 2.457 153 Y HA 0.650 5.200 4.550 0.000 0.000 0.333 153 Y C -0.558 175.213 175.900 -0.214 0.000 1.119 153 Y CA -1.465 56.538 58.100 -0.162 0.000 1.143 153 Y CB 0.977 39.349 38.460 -0.146 0.000 1.230 153 Y HN 0.482 nan 8.280 nan 0.000 0.469 154 A N 1.808 124.523 122.820 -0.175 0.000 2.301 154 A HA 0.663 4.983 4.320 0.000 0.000 0.312 154 A C -0.537 177.008 177.584 -0.065 0.000 1.182 154 A CA -0.614 51.253 52.037 -0.284 0.000 0.826 154 A CB 0.254 19.023 19.000 -0.385 0.000 1.134 154 A HN 0.808 nan 8.150 nan 0.000 0.501 155 T N 2.118 116.617 114.554 -0.091 0.000 2.786 155 T HA 0.469 4.819 4.350 0.000 0.000 0.283 155 T C -0.541 174.150 174.700 -0.015 0.000 0.992 155 T CA -0.250 61.855 62.100 0.009 0.000 0.954 155 T CB 1.012 69.929 68.868 0.082 0.000 0.934 155 T HN 0.394 nan 8.240 nan 0.000 0.440 156 V N 5.171 125.095 119.914 0.016 0.000 2.370 156 V HA 0.441 4.561 4.120 0.000 0.000 0.279 156 V C 0.341 176.494 176.094 0.098 0.000 1.029 156 V CA -0.767 61.562 62.300 0.048 0.000 0.870 156 V CB 1.028 32.892 31.823 0.069 0.000 0.984 156 V HN 0.696 nan 8.190 nan 0.000 0.451 157 R N 4.119 124.630 120.500 0.019 0.000 2.393 157 R HA 0.667 5.007 4.340 0.000 0.000 0.310 157 R C -1.322 175.061 176.300 0.140 0.000 0.968 157 R CA -0.456 55.586 56.100 -0.097 0.000 0.867 157 R CB 1.844 31.716 30.300 -0.713 0.000 1.124 157 R HN 0.592 nan 8.270 nan 0.000 0.450 158 F N 0.200 120.211 119.950 0.101 0.000 2.615 158 F HA 0.367 4.894 4.527 0.000 0.000 0.312 158 F C 0.307 176.157 175.800 0.083 0.000 1.119 158 F CA -0.382 57.624 58.000 0.009 0.000 0.979 158 F CB 1.959 40.660 39.000 -0.499 0.000 1.266 158 F HN 0.711 nan 8.300 nan 0.000 0.444 159 G N 3.224 111.581 108.800 -0.739 0.000 2.356 159 G HA2 -0.199 3.761 3.960 0.000 0.000 0.296 159 G HA3 -0.199 3.761 3.960 0.000 0.000 0.296 159 G C -0.525 174.153 174.900 -0.370 0.000 1.022 159 G CA 0.679 45.344 45.100 -0.725 0.000 0.961 159 G HN 0.730 nan 8.290 nan 0.000 0.510 160 E N -0.397 119.598 120.200 -0.342 0.000 2.266 160 E HA 0.573 4.923 4.350 0.000 0.000 0.268 160 E C -2.011 174.319 176.600 -0.450 0.000 0.879 160 E CA -2.302 53.788 56.400 -0.517 0.000 0.762 160 E CB 1.914 31.046 29.700 -0.947 0.000 1.199 160 E HN -0.010 nan 8.360 nan 0.000 0.422 161 P HA 0.114 nan 4.420 nan 0.000 0.228 161 P C -0.902 176.291 177.300 -0.179 0.000 1.748 161 P CA -0.028 62.959 63.100 -0.189 0.000 0.909 161 P CB -0.113 31.507 31.700 -0.132 0.000 1.882 162 L N 0.282 121.362 121.223 -0.240 0.000 2.301 162 L HA 0.394 4.734 4.340 0.000 0.000 0.264 162 L C 0.814 177.732 176.870 0.079 0.000 1.016 162 L CA -1.144 53.629 54.840 -0.111 0.000 0.821 162 L CB 1.522 43.463 42.059 -0.197 0.000 1.346 162 L HN 0.022 nan 8.230 nan 0.000 0.429 163 S N -0.425 115.339 115.700 0.107 0.000 2.560 163 S HA 0.406 4.876 4.470 0.000 0.000 0.284 163 S C 1.035 175.743 174.600 0.181 0.000 1.327 163 S CA 0.208 58.478 58.200 0.117 0.000 1.055 163 S CB 0.546 63.786 63.200 0.068 0.000 0.868 163 S HN 1.464 nan 8.310 nan 0.000 0.506 164 G N 1.269 110.143 108.800 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 -0.145 174.801 174.900 0.075 0.000 0.975 164 G CA 0.471 45.620 45.100 0.081 0.000 0.644 164 G HN 0.840 nan 8.290 nan 0.000 0.537 165 Y N 0.933 121.246 120.300 0.022 0.000 2.359 165 Y HA 0.399 4.949 4.550 0.000 0.000 0.334 165 Y C 0.899 176.827 175.900 0.046 0.000 1.058 165 Y CA -0.170 57.949 58.100 0.031 0.000 1.244 165 Y CB 0.740 39.197 38.460 -0.005 0.000 1.187 165 Y HN 0.309 nan 8.280 nan 0.000 0.510 166 N N 1.036 119.838 118.700 0.169 0.000 2.530 166 N HA 0.059 4.799 4.740 0.000 0.000 0.273 166 N C 0.362 176.030 175.510 0.264 0.000 1.173 166 N CA 0.328 53.502 53.050 0.206 0.000 0.967 166 N CB 0.826 39.444 38.487 0.218 0.000 1.109 166 N HN 0.674 nan 8.380 nan 0.000 0.453 167 T N -1.688 112.995 114.554 0.214 0.000 3.111 167 T HA 0.153 4.503 4.350 0.000 0.000 0.284 167 T C -0.243 174.661 174.700 0.339 0.000 0.983 167 T CA -0.535 61.632 62.100 0.113 0.000 0.900 167 T CB -0.203 68.655 68.868 -0.016 0.000 1.132 167 T HN 0.450 nan 8.240 nan 0.000 0.531 168 D N 0.794 121.433 120.400 0.399 0.000 2.317 168 D HA 0.231 4.871 4.640 0.000 0.000 0.234 168 D C 0.443 176.989 176.300 0.410 0.000 1.112 168 D CA -0.802 53.412 54.000 0.356 0.000 0.840 168 D CB 0.974 41.907 40.800 0.222 0.000 1.078 168 D HN 0.062 nan 8.370 nan 0.000 0.486 169 F N 4.918 125.041 119.950 0.287 0.000 2.120 169 F HA -0.257 4.270 4.527 0.000 0.000 0.300 169 F C 1.661 177.524 175.800 0.106 0.000 1.095 169 F CA 1.476 59.557 58.000 0.135 0.000 1.249 169 F CB 0.100 39.205 39.000 0.176 0.000 0.995 169 F HN 0.378 nan 8.300 nan 0.000 0.480 170 N N 0.079 118.913 118.700 0.224 0.000 2.244 170 N HA -0.128 4.612 4.740 0.000 0.000 0.183 170 N C 1.992 177.503 175.510 0.002 0.000 1.016 170 N CA 1.425 54.540 53.050 0.108 0.000 0.866 170 N CB -0.572 38.025 38.487 0.184 0.000 0.980 170 N HN 0.249 nan 8.380 nan 0.000 0.430 171 V N 0.802 120.740 119.914 0.041 0.000 2.548 171 V HA -0.144 3.976 4.120 0.000 0.000 0.249 171 V C 1.929 178.000 176.094 -0.039 0.000 1.055 171 V CA 0.869 63.186 62.300 0.028 0.000 1.065 171 V CB -0.606 31.267 31.823 0.085 0.000 0.681 171 V HN 0.135 nan 8.190 nan 0.000 0.462 172 F N 1.845 121.590 119.950 -0.342 0.000 2.075 172 F HA -0.188 4.339 4.527 0.000 0.000 0.297 172 F C 2.324 177.810 175.800 -0.523 0.000 1.113 172 F CA 2.189 59.848 58.000 -0.568 0.000 1.218 172 F CB -0.624 37.648 39.000 -1.214 0.000 0.984 172 F HN 0.116 nan 8.300 nan 0.000 0.472 173 V N -1.849 117.629 119.914 -0.726 0.000 2.759 173 V HA -0.197 3.923 4.120 0.000 0.000 0.256 173 V C 2.166 178.019 176.094 -0.402 0.000 1.080 173 V CA 2.178 64.079 62.300 -0.665 0.000 1.101 173 V CB -0.937 30.614 31.823 -0.452 0.000 0.698 173 V HN 0.451 nan 8.190 nan 0.000 0.477 174 D N 0.696 120.954 120.400 -0.237 0.000 2.097 174 D HA -0.199 4.441 4.640 0.000 0.000 0.197 174 D C 1.739 177.895 176.300 -0.240 0.000 0.984 174 D CA 1.722 55.658 54.000 -0.107 0.000 0.826 174 D CB -0.010 40.804 40.800 0.024 0.000 0.973 174 D HN 0.484 nan 8.370 nan 0.000 0.460 175 D N 0.443 120.703 120.400 -0.232 0.000 2.144 175 D HA -0.098 4.542 4.640 0.000 0.000 0.199 175 D C 2.282 178.411 176.300 -0.285 0.000 0.984 175 D CA 0.442 54.319 54.000 -0.205 0.000 0.834 175 D CB -0.171 40.552 40.800 -0.128 0.000 0.955 175 D HN 0.393 nan 8.370 nan 0.000 0.465 176 I N 1.071 121.376 120.570 -0.442 0.000 2.202 176 I HA -0.226 3.944 4.170 0.000 0.000 0.242 176 I C 2.513 178.405 176.117 -0.374 0.000 1.091 176 I CA 0.890 61.930 61.300 -0.435 0.000 1.368 176 I CB -0.242 37.385 38.000 -0.622 0.000 1.058 176 I HN -0.084 nan 8.210 nan 0.000 0.410 177 A N 1.055 123.580 122.820 -0.492 0.000 1.883 177 A HA -0.278 4.042 4.320 0.000 0.000 0.217 177 A C 2.446 179.720 177.584 -0.516 0.000 1.186 177 A CA 2.100 53.762 52.037 -0.625 0.000 0.624 177 A CB -0.750 17.570 19.000 -1.132 0.000 0.822 177 A HN 0.380 nan 8.150 nan 0.000 0.444 178 R N -0.367 119.845 120.500 -0.479 0.000 2.091 178 R HA -0.111 4.229 4.340 0.000 0.000 0.238 178 R C 2.269 178.509 176.300 -0.100 0.000 1.136 178 R CA 1.616 57.556 56.100 -0.265 0.000 0.959 178 R CB -0.469 29.726 30.300 -0.175 0.000 0.856 178 R HN 0.426 nan 8.270 nan 0.000 0.437 179 A N 0.977 123.751 122.820 -0.075 0.000 1.902 179 A HA -0.168 4.152 4.320 0.000 0.000 0.217 179 A C 2.240 179.880 177.584 0.094 0.000 1.181 179 A CA 1.728 53.802 52.037 0.062 0.000 0.623 179 A CB -0.453 18.541 19.000 -0.009 0.000 0.818 179 A HN 0.398 nan 8.150 nan 0.000 0.443 180 M N -0.918 118.699 119.600 0.027 0.000 2.296 180 M HA 0.003 4.483 4.480 0.000 0.000 0.265 180 M C 1.896 178.341 176.300 0.241 0.000 1.064 180 M CA 0.979 56.365 55.300 0.142 0.000 1.109 180 M CB -0.350 32.317 32.600 0.112 0.000 1.396 180 M HN 0.346 nan 8.290 nan 0.000 0.430 181 L N -0.514 120.787 121.223 0.130 0.000 2.240 181 L HA -0.147 4.193 4.340 0.000 0.000 0.211 181 L C 1.912 178.815 176.870 0.055 0.000 1.106 181 L CA 1.083 56.009 54.840 0.144 0.000 0.793 181 L CB -0.108 41.974 42.059 0.039 0.000 0.927 181 L HN 0.379 nan 8.230 nan 0.000 0.446 182 Q N -2.211 117.582 119.800 -0.011 0.000 2.214 182 Q HA 0.212 4.552 4.340 0.000 0.000 0.229 182 Q C -0.375 175.339 176.000 -0.477 0.000 0.835 182 Q CA 0.025 55.681 55.803 -0.244 0.000 0.953 182 Q CB 1.123 29.624 28.738 -0.394 0.000 1.131 182 Q HN 0.418 nan 8.270 nan 0.000 0.501 183 H N -1.095 118.095 119.070 0.201 0.000 2.895 183 H HA 0.309 4.865 4.556 0.000 0.000 0.373 183 H C 0.016 175.242 175.328 -0.170 0.000 1.174 183 H CA -0.549 55.542 56.048 0.072 0.000 1.144 183 H CB 1.901 31.658 29.762 -0.008 0.000 1.793 183 H HN -0.081 nan 8.280 nan 0.000 0.551 184 R N 0.800 120.988 120.500 -0.520 0.000 2.100 184 R HA 0.130 4.470 4.340 0.000 0.000 0.220 184 R C -0.195 175.890 176.300 -0.358 0.000 1.091 184 R CA 0.611 56.120 56.100 -0.984 0.000 0.986 184 R CB 0.503 30.092 30.300 -1.185 0.000 0.888 184 R HN 0.226 nan 8.270 nan 0.000 0.444 185 V N 2.361 122.163 119.914 -0.185 0.000 2.378 185 V HA 0.382 4.502 4.120 0.000 0.000 0.288 185 V C -0.476 175.600 176.094 -0.031 0.000 1.016 185 V CA -0.565 61.670 62.300 -0.107 0.000 0.840 185 V CB 1.640 33.402 31.823 -0.100 0.000 0.994 185 V HN 0.105 nan 8.190 nan 0.000 0.431 186 I N 4.747 125.292 120.570 -0.042 0.000 2.509 186 I HA 0.582 4.753 4.170 0.000 0.000 0.293 186 I C -0.694 175.395 176.117 -0.046 0.000 1.020 186 I CA -0.965 60.324 61.300 -0.018 0.000 1.088 186 I CB 2.405 40.396 38.000 -0.016 0.000 1.267 186 I HN 0.246 nan 8.210 nan 0.000 0.430 187 V N 6.809 126.711 119.914 -0.020 0.000 2.448 187 V HA 0.465 4.585 4.120 0.000 0.000 0.295 187 V C -0.158 175.920 176.094 -0.026 0.000 1.025 187 V CA -0.450 61.801 62.300 -0.082 0.000 0.859 187 V CB 2.076 33.796 31.823 -0.171 0.000 0.988 187 V HN 0.472 nan 8.190 nan 0.000 0.431 188 I N 3.987 124.556 120.570 -0.003 0.000 2.354 188 I HA 0.335 4.505 4.170 0.000 0.000 0.286 188 I C -0.636 175.540 176.117 0.098 0.000 1.007 188 I CA -0.330 61.030 61.300 0.100 0.000 1.167 188 I CB 1.556 39.655 38.000 0.165 0.000 1.320 188 I HN 0.522 nan 8.210 nan 0.000 0.458 189 D N 5.924 126.404 120.400 0.134 0.000 2.396 189 D HA 0.261 4.901 4.640 0.000 0.000 0.225 189 D C -0.354 176.068 176.300 0.204 0.000 1.121 189 D CA 0.463 54.554 54.000 0.152 0.000 0.853 189 D CB 0.808 41.733 40.800 0.209 0.000 1.043 189 D HN 0.494 nan 8.370 nan 0.000 0.500 190 S N 3.319 119.104 115.700 0.141 0.000 3.225 190 S HA -0.132 4.338 4.470 0.000 0.000 0.812 190 S C 0.385 175.064 174.600 0.132 0.000 0.610 190 S CA -0.437 57.825 58.200 0.104 0.000 1.518 190 S CB -1.111 62.120 63.200 0.052 0.000 1.023 190 S HN 0.600 nan 8.310 nan 0.000 0.891 191 L N 3.332 124.631 121.223 0.128 0.000 2.611 191 L HA 0.177 4.517 4.340 0.000 0.000 0.229 191 L C 1.462 178.412 176.870 0.132 0.000 1.137 191 L CA 0.165 55.105 54.840 0.167 0.000 0.901 191 L CB -0.155 41.994 42.059 0.149 0.000 1.098 191 L HN 0.643 nan 8.230 nan 0.000 0.456 192 K N 0.170 120.611 120.400 0.068 0.000 2.188 192 K HA -0.069 4.251 4.320 0.000 0.000 0.246 192 K C 0.655 177.270 176.600 0.025 0.000 1.026 192 K CA 0.305 56.605 56.287 0.022 0.000 0.871 192 K CB 0.487 32.965 32.500 -0.036 0.000 1.042 192 K HN 0.119 nan 8.250 nan 0.000 0.509 193 N N -1.828 116.873 118.700 0.002 0.000 3.078 193 N HA -0.271 4.469 4.740 0.000 0.000 0.221 193 N C 0.233 175.823 175.510 0.133 0.000 0.163 193 N CA 1.692 54.758 53.050 0.026 0.000 3.866 193 N CB -1.625 36.814 38.487 -0.079 0.000 1.005 193 N HN 0.470 nan 8.380 nan 0.000 0.246 194 V N 3.195 123.259 119.914 0.250 0.000 3.051 194 V HA 0.390 4.510 4.120 0.000 0.000 0.306 194 V C 1.377 177.572 176.094 0.168 0.000 1.083 194 V CA 0.137 62.595 62.300 0.263 0.000 1.104 194 V CB -0.073 31.997 31.823 0.412 0.000 1.027 194 V HN 0.396 nan 8.190 nan 0.000 0.483 208 S N 5.798 121.462 115.700 -0.060 0.000 2.584 208 S HA 0.338 4.808 4.470 0.000 0.000 0.270 208 S C 1.195 175.767 174.600 -0.048 0.000 1.346 208 S CA -0.206 57.940 58.200 -0.091 0.000 1.018 208 S CB 1.229 64.317 63.200 -0.186 0.000 0.899 208 S HN 0.688 nan 8.310 nan 0.000 0.542 209 R N 1.347 121.828 120.500 -0.031 0.000 2.096 209 R HA -0.043 4.297 4.340 0.000 0.000 0.235 209 R C 2.546 178.896 176.300 0.083 0.000 1.127 209 R CA 1.387 57.514 56.100 0.044 0.000 0.968 209 R CB -1.129 29.188 30.300 0.029 0.000 0.861 209 R HN 0.879 nan 8.270 nan 0.000 0.440 210 G N 0.684 109.471 108.800 -0.022 0.000 2.421 210 G HA2 -0.275 3.685 3.960 0.000 0.000 0.216 210 G HA3 -0.275 3.685 3.960 0.000 0.000 0.216 210 G C 1.545 176.461 174.900 0.026 0.000 1.171 210 G CA 0.791 45.905 45.100 0.023 0.000 0.775 210 G HN 0.410 nan 8.290 nan 0.000 0.543 211 A N 0.228 122.888 122.820 -0.267 0.000 1.902 211 A HA 0.049 4.369 4.320 0.000 0.000 0.217 211 A C 2.188 179.862 177.584 0.151 0.000 1.181 211 A CA 1.611 53.630 52.037 -0.030 0.000 0.623 211 A CB -0.543 18.397 19.000 -0.101 0.000 0.818 211 A HN 0.390 nan 8.150 nan 0.000 0.443 212 F N 1.150 121.105 119.950 0.008 0.000 2.146 212 F HA -0.140 4.387 4.527 0.000 0.000 0.298 212 F C 1.798 177.633 175.800 0.059 0.000 1.096 212 F CA 1.910 59.930 58.000 0.034 0.000 1.275 212 F CB -0.136 38.871 39.000 0.012 0.000 1.008 212 F HN 0.230 nan 8.300 nan 0.000 0.480 213 D N 0.464 120.941 120.400 0.128 0.000 2.097 213 D HA -0.189 4.451 4.640 0.000 0.000 0.195 213 D C 2.534 178.832 176.300 -0.003 0.000 0.989 213 D CA 1.051 55.081 54.000 0.050 0.000 0.827 213 D CB -0.703 40.173 40.800 0.128 0.000 0.966 213 D HN 0.237 nan 8.370 nan 0.000 0.456 214 L N 0.988 122.265 121.223 0.089 0.000 2.012 214 L HA -0.163 4.177 4.340 0.000 0.000 0.210 214 L C 2.289 179.165 176.870 0.009 0.000 1.073 214 L CA 1.339 56.227 54.840 0.081 0.000 0.748 214 L CB -0.827 41.376 42.059 0.239 0.000 0.891 214 L HN 0.075 nan 8.230 nan 0.000 0.431 215 L N 0.327 121.542 121.223 -0.013 0.000 2.079 215 L HA -0.177 4.163 4.340 0.000 0.000 0.210 215 L C 2.583 179.373 176.870 -0.134 0.000 1.081 215 L CA 2.309 57.112 54.840 -0.062 0.000 0.752 215 L CB -0.638 41.368 42.059 -0.087 0.000 0.896 215 L HN 0.527 nan 8.230 nan 0.000 0.433 216 S N -3.150 112.413 115.700 -0.227 0.000 2.556 216 S HA 0.103 4.573 4.470 0.000 0.000 0.216 216 S C 1.150 175.692 174.600 -0.096 0.000 0.970 216 S CA 0.148 58.228 58.200 -0.200 0.000 0.912 216 S CB -0.125 62.874 63.200 -0.335 0.000 0.790 216 S HN 0.437 nan 8.310 nan 0.000 0.504 217 D N 1.433 121.792 120.400 -0.069 0.000 2.525 217 D HA 0.263 4.903 4.640 0.000 0.000 0.248 217 D C 1.696 177.979 176.300 -0.028 0.000 1.000 217 D CA 0.063 54.042 54.000 -0.034 0.000 0.923 217 D CB -0.300 40.481 40.800 -0.033 0.000 1.101 217 D HN 0.320 nan 8.370 nan 0.000 0.493 218 I N 1.506 122.052 120.570 -0.040 0.000 2.185 218 I HA -0.245 3.925 4.170 0.000 0.000 0.246 218 I C 2.089 178.204 176.117 -0.003 0.000 1.088 218 I CA 1.701 62.978 61.300 -0.038 0.000 1.347 218 I CB -0.033 37.940 38.000 -0.045 0.000 1.041 218 I HN 0.009 nan 8.210 nan 0.000 0.415 219 G N -0.169 108.630 108.800 -0.001 0.000 2.421 219 G HA2 -0.268 3.692 3.960 0.000 0.000 0.216 219 G HA3 -0.268 3.692 3.960 0.000 0.000 0.216 219 G C 1.724 176.645 174.900 0.035 0.000 1.171 219 G CA 0.720 45.825 45.100 0.009 0.000 0.775 219 G HN 0.564 nan 8.290 nan 0.000 0.543 220 A N 0.438 123.286 122.820 0.047 0.000 1.930 220 A HA 0.087 4.407 4.320 0.000 0.000 0.217 220 A C 2.470 180.159 177.584 0.175 0.000 1.175 220 A CA 1.720 53.810 52.037 0.089 0.000 0.627 220 A CB -0.332 18.720 19.000 0.086 0.000 0.815 220 A HN 0.390 nan 8.150 nan 0.000 0.443 221 M N -0.470 119.228 119.600 0.163 0.000 2.086 221 M HA -0.153 4.327 4.480 0.000 0.000 0.261 221 M C 2.562 179.127 176.300 0.442 0.000 1.067 221 M CA 1.601 57.079 55.300 0.297 0.000 1.116 221 M CB -0.437 32.156 32.600 -0.012 0.000 1.348 221 M HN 0.462 nan 8.290 nan 0.000 0.407 222 A N 0.314 123.266 122.820 0.219 0.000 1.902 222 A HA -0.042 4.278 4.320 0.000 0.000 0.217 222 A C 2.367 180.031 177.584 0.133 0.000 1.181 222 A CA 1.909 54.056 52.037 0.182 0.000 0.623 222 A CB -1.008 18.041 19.000 0.082 0.000 0.818 222 A HN 0.502 nan 8.150 nan 0.000 0.443 223 A N -0.716 122.145 122.820 0.068 0.000 1.933 223 A HA -0.048 4.272 4.320 0.000 0.000 0.218 223 A C 2.411 179.961 177.584 -0.058 0.000 1.175 223 A CA 1.997 54.005 52.037 -0.049 0.000 0.628 223 A CB -0.746 18.213 19.000 -0.067 0.000 0.814 223 A HN 0.439 nan 8.150 nan 0.000 0.444 224 S N -0.913 114.861 115.700 0.123 0.000 2.383 224 S HA -0.119 4.351 4.470 0.000 0.000 0.227 224 S C 2.090 176.807 174.600 0.196 0.000 1.026 224 S CA 1.567 59.881 58.200 0.190 0.000 0.981 224 S CB -0.225 63.111 63.200 0.226 0.000 0.818 224 S HN 0.652 nan 8.310 nan 0.000 0.472 225 R N 0.846 121.426 120.500 0.134 0.000 2.119 225 R HA 0.104 4.444 4.340 0.000 0.000 0.222 225 R C 1.294 177.792 176.300 0.331 0.000 1.088 225 R CA 1.353 57.508 56.100 0.091 0.000 0.984 225 R CB -0.409 30.018 30.300 0.212 0.000 0.884 225 R HN 0.390 nan 8.270 nan 0.000 0.447 226 G N -0.790 108.143 108.800 0.221 0.000 2.134 226 G HA2 -0.253 3.707 3.960 0.000 0.000 0.209 226 G HA3 -0.253 3.707 3.960 0.000 0.000 0.209 226 G C 0.208 175.250 174.900 0.236 0.000 0.993 226 G CA 0.115 45.324 45.100 0.181 0.000 0.669 226 G HN 0.587 nan 8.290 nan 0.000 0.519 227 C N -0.987 118.440 119.300 0.210 0.000 2.349 227 C HA 0.921 5.381 4.460 0.000 0.000 0.361 227 C C 0.685 175.682 174.990 0.012 0.000 1.189 227 C CA -0.941 58.113 59.018 0.060 0.000 2.155 227 C CB 1.818 29.631 27.740 0.120 0.000 2.336 227 C HN 1.049 nan 8.230 nan 0.000 0.540 228 V N 1.936 121.824 119.914 -0.043 0.000 2.495 228 V HA 0.663 4.783 4.120 0.000 0.000 0.298 228 V C -0.656 175.411 176.094 -0.044 0.000 1.031 228 V CA -0.246 62.032 62.300 -0.037 0.000 0.871 228 V CB 1.803 33.596 31.823 -0.052 0.000 0.988 228 V HN 0.906 nan 8.190 nan 0.000 0.432 229 V N 8.404 128.300 119.914 -0.030 0.000 2.328 229 V HA 0.474 4.594 4.120 0.000 0.000 0.278 229 V C 0.022 176.088 176.094 -0.047 0.000 1.021 229 V CA -0.323 61.956 62.300 -0.035 0.000 0.838 229 V CB 1.327 33.137 31.823 -0.021 0.000 0.999 229 V HN 0.716 nan 8.190 nan 0.000 0.447 230 I N 4.933 125.457 120.570 -0.077 0.000 2.307 230 I HA 0.615 4.785 4.170 0.000 0.000 0.287 230 I C 0.506 176.577 176.117 -0.077 0.000 1.054 230 I CA -0.098 61.141 61.300 -0.101 0.000 1.218 230 I CB 1.110 39.002 38.000 -0.181 0.000 1.398 230 I HN 0.630 nan 8.210 nan 0.000 0.475 231 A N 4.932 127.731 122.820 -0.035 0.000 2.318 231 A HA 0.684 5.004 4.320 0.000 0.000 0.324 231 A C 0.149 177.739 177.584 0.010 0.000 1.170 231 A CA -0.547 51.495 52.037 0.009 0.000 0.810 231 A CB 0.995 20.029 19.000 0.056 0.000 1.198 231 A HN 0.686 nan 8.150 nan 0.000 0.484 232 S N 1.543 117.255 115.700 0.020 0.000 2.562 232 S HA 0.650 5.120 4.470 0.000 0.000 0.275 232 S C -0.600 174.036 174.600 0.061 0.000 1.281 232 S CA -0.442 57.777 58.200 0.032 0.000 1.045 232 S CB 1.122 64.341 63.200 0.032 0.000 0.962 232 S HN 1.472 nan 8.310 nan 0.000 0.503 233 L N 2.388 123.651 121.223 0.066 0.000 2.555 233 L HA 0.549 4.889 4.340 0.000 0.000 0.264 233 L C -1.668 175.241 176.870 0.066 0.000 0.972 233 L CA -0.444 54.436 54.840 0.066 0.000 0.876 233 L CB 1.308 43.406 42.059 0.066 0.000 1.216 233 L HN 0.765 nan 8.230 nan 0.000 0.415 234 N N 6.386 125.119 118.700 0.055 0.000 2.444 234 N HA 0.469 5.209 4.740 0.000 0.000 0.271 234 N C -2.171 173.360 175.510 0.037 0.000 1.069 234 N CA -1.166 51.913 53.050 0.049 0.000 0.965 234 N CB 1.129 39.638 38.487 0.038 0.000 1.092 234 N HN 0.442 nan 8.380 nan 0.000 0.476 235 P HA 0.014 nan 4.420 nan 0.000 0.261 235 P C 0.164 177.474 177.300 0.017 0.000 1.650 235 P CA 0.049 63.164 63.100 0.026 0.000 0.846 235 P CB -0.175 31.539 31.700 0.023 0.000 1.758 236 T N -0.026 114.537 114.554 0.015 0.000 2.217 236 T HA -0.210 4.140 4.350 0.000 0.000 0.206 236 T C 1.014 175.717 174.700 0.004 0.000 1.634 236 T CA 1.457 63.560 62.100 0.006 0.000 1.183 236 T CB -1.045 67.824 68.868 0.001 0.000 0.861 236 T HN 0.363 nan 8.240 nan 0.000 0.392 237 S N 1.623 117.325 115.700 0.003 0.000 2.593 237 S HA -0.042 4.428 4.470 0.000 0.000 0.300 237 S C 0.628 175.231 174.600 0.005 0.000 1.267 237 S CA -0.080 58.122 58.200 0.002 0.000 1.065 237 S CB -0.370 62.832 63.200 0.003 0.000 0.807 237 S HN 0.448 nan 8.310 nan 0.000 0.499 238 N N 3.103 121.805 118.700 0.002 0.000 2.378 238 N HA 0.046 4.786 4.740 0.000 0.000 0.243 238 N C -1.013 174.499 175.510 0.003 0.000 1.137 238 N CA -0.167 52.885 53.050 0.003 0.000 0.862 238 N CB 0.197 38.684 38.487 0.000 0.000 1.116 238 N HN 0.608 nan 8.380 nan 0.000 0.499 239 D N 1.497 121.900 120.400 0.005 0.000 2.365 239 D HA -0.031 4.609 4.640 0.000 0.000 0.237 239 D C 1.217 177.522 176.300 0.008 0.000 1.190 239 D CA -0.494 53.509 54.000 0.005 0.000 0.867 239 D CB 0.571 41.373 40.800 0.005 0.000 1.050 239 D HN 0.217 nan 8.370 nan 0.000 0.491 240 D N 3.670 124.074 120.400 0.007 0.000 2.401 240 D HA -0.306 4.334 4.640 0.000 0.000 0.217 240 D C 1.192 177.499 176.300 0.012 0.000 0.978 240 D CA 0.926 54.931 54.000 0.009 0.000 0.951 240 D CB 0.024 40.828 40.800 0.007 0.000 0.879 240 D HN 0.680 nan 8.370 nan 0.000 0.497 241 K N 1.212 121.620 120.400 0.012 0.000 2.262 241 K HA -0.018 4.302 4.320 0.000 0.000 0.200 241 K C 2.435 179.048 176.600 0.023 0.000 1.049 241 K CA 0.801 57.097 56.287 0.015 0.000 0.979 241 K CB -0.320 32.186 32.500 0.011 0.000 0.773 241 K HN 0.407 nan 8.250 nan 0.000 0.474 242 I N -2.410 118.173 120.570 0.022 0.000 4.035 242 I HA 0.111 4.281 4.170 0.000 0.000 0.321 242 I C 1.379 177.513 176.117 0.029 0.000 1.289 242 I CA -0.259 61.059 61.300 0.029 0.000 1.236 242 I CB 0.511 38.528 38.000 0.028 0.000 1.076 242 I HN -0.194 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 2.492 178.600 176.094 0.023 0.000 1.067 243 V CA 2.030 64.342 62.300 0.020 0.000 1.081 243 V CB -0.690 31.141 31.823 0.014 0.000 0.686 243 V HN 0.427 nan 8.190 nan 0.000 0.468 244 E N -0.071 120.144 120.200 0.025 0.000 2.318 244 E HA -0.060 4.290 4.350 0.000 0.000 0.193 244 E C 1.740 178.361 176.600 0.036 0.000 0.998 244 E CA 0.296 56.712 56.400 0.027 0.000 0.859 244 E CB -0.072 29.643 29.700 0.025 0.000 0.812 244 E HN 0.437 nan 8.360 nan 0.000 0.492 245 L N -0.569 120.679 121.223 0.042 0.000 2.313 245 L HA 0.028 4.368 4.340 0.000 0.000 0.214 245 L C 1.653 178.552 176.870 0.050 0.000 1.119 245 L CA 1.043 55.916 54.840 0.055 0.000 0.809 245 L CB -0.035 42.063 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 2.393 178.506 176.094 0.033 0.000 1.039 246 V CA 1.469 63.793 62.300 0.039 0.000 1.045 246 V CB -0.507 31.338 31.823 0.035 0.000 0.681 246 V HN 0.392 nan 8.190 nan 0.000 0.459 247 K N -0.047 120.370 120.400 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 0.023 0.000 1.048 247 K CA 1.181 57.482 56.287 0.023 0.000 0.956 247 K CB 0.046 32.558 32.500 0.019 0.000 0.746 247 K HN 0.369 nan 8.250 nan 0.000 0.461 248 E N 1.381 121.598 120.200 0.029 0.000 2.051 248 E HA -0.040 4.310 4.350 0.000 0.000 0.189 248 E C 1.827 178.441 176.600 0.023 0.000 0.979 248 E CA 1.254 57.671 56.400 0.029 0.000 0.803 248 E CB -0.142 29.584 29.700 0.042 0.000 0.761 248 E HN 0.190 nan 8.360 nan 0.000 0.451 249 A N 0.141 122.977 122.820 0.027 0.000 1.883 249 A HA -0.190 4.130 4.320 0.000 0.000 0.217 249 A C 2.441 180.034 177.584 0.015 0.000 1.186 249 A CA 2.159 54.207 52.037 0.019 0.000 0.624 249 A CB -0.867 18.152 19.000 0.031 0.000 0.822 249 A HN 0.307 nan 8.150 nan 0.000 0.444 250 S N -1.008 114.704 115.700 0.020 0.000 2.368 250 S HA -0.136 4.334 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 1.296 59.505 58.200 0.016 0.000 0.988 250 S CB -0.309 62.904 63.200 0.021 0.000 0.838 250 S HN 0.659 nan 8.310 nan 0.000 0.462 251 R N 0.955 121.459 120.500 0.008 0.000 2.057 251 R HA 0.019 4.359 4.340 0.000 0.000 0.229 251 R C 1.735 178.034 176.300 -0.002 0.000 1.136 251 R CA 1.718 57.819 56.100 0.003 0.000 0.952 251 R CB -0.199 30.105 30.300 0.007 0.000 0.848 251 R HN 0.291 nan 8.270 nan 0.000 0.430 252 S N 0.100 115.801 115.700 0.001 0.000 2.502 252 S HA 0.167 4.637 4.470 0.000 0.000 0.215 252 S C 0.745 175.339 174.600 -0.010 0.000 1.009 252 S CA -0.218 57.980 58.200 -0.003 0.000 0.908 252 S CB 0.449 63.652 63.200 0.005 0.000 0.801 252 S HN 0.373 nan 8.310 nan 0.000 0.505 253 N N 1.356 120.049 118.700 -0.013 0.000 2.205 253 N HA 0.221 4.961 4.740 0.000 0.000 0.201 253 N C -0.520 174.981 175.510 -0.015 0.000 1.128 253 N CA 0.142 53.179 53.050 -0.021 0.000 0.867 253 N CB 0.745 39.213 38.487 -0.032 0.000 0.996 253 N HN 0.127 nan 8.380 nan 0.000 0.503 254 S N -0.537 115.156 115.700 -0.012 0.000 2.501 254 S HA 0.314 4.784 4.470 0.000 0.000 0.301 254 S C 1.081 175.666 174.600 -0.025 0.000 1.096 254 S CA -0.539 57.653 58.200 -0.013 0.000 1.063 254 S CB 2.438 65.634 63.200 -0.007 0.000 1.042 254 S HN 0.048 nan 8.310 nan 0.000 0.494 255 T N 1.738 116.274 114.554 -0.029 0.000 2.937 255 T HA 0.128 4.478 4.350 0.000 0.000 0.260 255 T C 0.489 175.154 174.700 -0.057 0.000 1.051 255 T CA 0.670 62.741 62.100 -0.048 0.000 1.141 255 T CB 0.110 68.949 68.868 -0.048 0.000 0.879 255 T HN 0.491 nan 8.240 nan 0.000 0.459 256 S N -0.137 115.542 115.700 -0.035 0.000 2.595 256 S HA 0.711 5.181 4.470 0.000 0.000 0.281 256 S C -1.486 173.104 174.600 -0.017 0.000 1.117 256 S CA -0.770 57.410 58.200 -0.032 0.000 0.873 256 S CB 2.270 65.467 63.200 -0.005 0.000 1.108 256 S HN 0.214 nan 8.310 nan 0.000 0.477 257 L N 2.119 123.331 121.223 -0.018 0.000 2.408 257 L HA 0.736 5.076 4.340 0.000 0.000 0.268 257 L C -1.701 175.174 176.870 0.007 0.000 0.986 257 L CA -0.710 54.129 54.840 -0.001 0.000 0.820 257 L CB 1.800 43.858 42.059 -0.002 0.000 1.303 257 L HN 0.469 nan 8.230 nan 0.000 0.411 258 V N 5.571 125.509 119.914 0.039 0.000 2.409 258 V HA 0.448 4.568 4.120 0.000 0.000 0.290 258 V C -0.207 176.015 176.094 0.214 0.000 1.017 258 V CA -0.447 61.903 62.300 0.083 0.000 0.841 258 V CB 1.615 33.443 31.823 0.008 0.000 1.003 258 V HN 0.585 nan 8.190 nan 0.000 0.426 259 I N 2.279 122.990 120.570 0.235 0.000 2.569 259 I HA 0.836 5.006 4.170 0.000 0.000 0.296 259 I C 0.385 176.579 176.117 0.128 0.000 1.028 259 I CA -0.507 60.921 61.300 0.212 0.000 1.082 259 I CB 2.456 40.496 38.000 0.067 0.000 1.264 259 I HN 0.557 nan 8.210 nan 0.000 0.429 260 S N 3.170 118.756 115.700 -0.189 0.000 2.593 260 S HA 0.547 5.017 4.470 0.000 0.000 0.269 260 S C 0.322 174.695 174.600 -0.379 0.000 1.334 260 S CA 0.024 57.770 58.200 -0.756 0.000 1.015 260 S CB 1.148 63.732 63.200 -1.026 0.000 0.912 260 S HN 0.916 nan 8.310 nan 0.000 0.541 261 T N -1.956 112.364 114.554 -0.389 0.000 2.804 261 T HA 0.465 4.815 4.350 0.000 0.000 0.272 261 T C 0.078 174.662 174.700 -0.193 0.000 0.986 261 T CA -0.261 61.712 62.100 -0.213 0.000 0.999 261 T CB 0.629 69.406 68.868 -0.151 0.000 1.307 261 T HN 0.576 nan 8.240 nan 0.000 0.586 262 D N -0.457 119.870 120.400 -0.122 0.000 2.349 262 D HA 0.111 4.751 4.640 0.000 0.000 0.224 262 D C 0.398 176.646 176.300 -0.086 0.000 1.029 262 D CA -0.052 53.891 54.000 -0.095 0.000 0.879 262 D CB -0.484 40.279 40.800 -0.063 0.000 0.906 262 D HN 0.307 nan 8.370 nan 0.000 0.528 263 V N 1.717 121.572 119.914 -0.097 0.000 2.394 263 V HA 0.103 4.223 4.120 0.000 0.000 0.282 263 V C 0.066 176.103 176.094 -0.095 0.000 1.031 263 V CA -0.998 61.260 62.300 -0.070 0.000 0.881 263 V CB 1.467 33.263 31.823 -0.045 0.000 0.982 263 V HN 0.018 nan 8.190 nan 0.000 0.451 264 D N 3.999 124.364 120.400 -0.057 0.000 2.487 264 D HA 0.251 4.891 4.640 0.000 0.000 0.243 264 D C 1.265 177.551 176.300 -0.023 0.000 1.154 264 D CA 1.692 55.666 54.000 -0.043 0.000 0.876 264 D CB 1.211 42.017 40.800 0.010 0.000 1.161 264 D HN 0.996 nan 8.370 nan 0.000 0.478 265 G N 2.734 111.511 108.800 -0.037 0.000 2.205 265 G HA2 -0.310 3.650 3.960 0.000 0.000 0.261 265 G HA3 -0.310 3.650 3.960 0.000 0.000 0.261 265 G C 0.378 175.312 174.900 0.056 0.000 0.980 265 G CA 0.447 45.573 45.100 0.043 0.000 0.632 265 G HN 0.594 nan 8.290 nan 0.000 0.533 266 E N -0.335 119.804 120.200 -0.101 0.000 2.216 266 E HA 0.558 4.908 4.350 0.000 0.000 0.279 266 E C -0.584 175.879 176.600 -0.229 0.000 0.997 266 E CA -1.041 55.334 56.400 -0.043 0.000 0.817 266 E CB 0.647 30.322 29.700 -0.041 0.000 1.096 266 E HN 0.292 nan 8.360 nan 0.000 0.393 267 W N 1.812 123.092 121.300 -0.032 0.000 2.950 267 W HA 0.351 5.011 4.660 0.000 0.000 0.340 267 W C -0.555 175.924 176.519 -0.066 0.000 1.139 267 W CA -0.643 56.675 57.345 -0.044 0.000 1.188 267 W CB 1.573 31.004 29.460 -0.048 0.000 1.426 267 W HN 0.406 nan 8.180 nan 0.000 0.531 268 Q N 1.193 121.084 119.800 0.151 0.000 2.333 268 Q HA 0.640 4.980 4.340 0.000 0.000 0.267 268 Q C -1.427 174.549 176.000 -0.040 0.000 1.012 268 Q CA -0.595 55.214 55.803 0.010 0.000 0.824 268 Q CB 1.968 30.700 28.738 -0.011 0.000 1.290 268 Q HN 0.381 nan 8.270 nan 0.000 0.449 269 V N 5.173 124.951 119.914 -0.226 0.000 2.370 269 V HA 0.383 4.503 4.120 0.000 0.000 0.283 269 V C -0.671 175.285 176.094 -0.231 0.000 1.023 269 V CA -0.741 61.391 62.300 -0.280 0.000 0.857 269 V CB 1.295 32.751 31.823 -0.612 0.000 0.985 269 V HN 0.647 nan 8.190 nan 0.000 0.443 270 L N 4.783 125.935 121.223 -0.120 0.000 2.325 270 L HA 0.627 4.967 4.340 0.000 0.000 0.281 270 L C 0.122 176.937 176.870 -0.091 0.000 1.004 270 L CA 0.110 54.894 54.840 -0.093 0.000 0.823 270 L CB 1.484 43.508 42.059 -0.059 0.000 1.236 270 L HN 0.796 nan 8.230 nan 0.000 0.415 271 T N 2.927 117.412 114.554 -0.115 0.000 2.861 271 T HA 0.542 4.892 4.350 0.000 0.000 0.287 271 T C -0.157 174.412 174.700 -0.219 0.000 1.003 271 T CA -0.784 61.225 62.100 -0.151 0.000 0.977 271 T CB 1.384 70.159 68.868 -0.155 0.000 0.996 271 T HN 0.573 nan 8.240 nan 0.000 0.448 272 R N 3.280 123.654 120.500 -0.211 0.000 2.216 272 R HA 0.290 4.630 4.340 0.000 0.000 0.332 272 R C 1.570 177.641 176.300 -0.381 0.000 1.056 272 R CA -0.062 55.901 56.100 -0.228 0.000 0.901 272 R CB 0.652 30.864 30.300 -0.146 0.000 1.039 272 R HN 0.910 nan 8.270 nan 0.000 0.456 273 T N -0.787 113.468 114.554 -0.498 0.000 3.113 273 T HA 0.198 4.548 4.350 0.000 0.000 0.256 273 T C 0.904 175.346 174.700 -0.430 0.000 1.131 273 T CA 0.300 61.921 62.100 -0.799 0.000 1.074 273 T CB 0.337 68.662 68.868 -0.906 0.000 0.944 273 T HN 0.702 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 0.248 4.208 3.960 0.000 0.000 0.300 274 G HA3 0.248 4.208 3.960 0.000 0.000 0.300 274 G C -1.671 173.183 174.900 -0.077 0.000 1.375 274 G CA -0.988 44.029 45.100 -0.138 0.000 0.885 274 G HN 0.290 nan 8.290 nan 0.000 0.599 275 E N 0.129 120.302 120.200 -0.044 0.000 2.498 275 E HA 0.364 4.714 4.350 0.000 0.000 0.252 275 E C 1.504 178.108 176.600 0.006 0.000 1.025 275 E CA 1.377 57.771 56.400 -0.010 0.000 0.938 275 E CB -0.262 29.442 29.700 0.007 0.000 0.947 275 E HN 2.193 nan 8.360 nan 0.000 0.478 276 G N 3.576 112.386 108.800 0.017 0.000 2.189 276 G HA2 -0.283 3.677 3.960 0.000 0.000 0.267 276 G HA3 -0.283 3.677 3.960 0.000 0.000 0.267 276 G C 0.039 174.956 174.900 0.029 0.000 0.975 276 G CA 0.451 45.573 45.100 0.037 0.000 0.644 276 G HN 0.425 nan 8.290 nan 0.000 0.537 277 L N 0.144 121.371 121.223 0.007 0.000 2.469 277 L HA 0.509 4.849 4.340 0.000 0.000 0.253 277 L C 1.201 178.068 176.870 -0.005 0.000 1.143 277 L CA -0.444 54.408 54.840 0.019 0.000 0.804 277 L CB 0.242 42.305 42.059 0.006 0.000 1.214 277 L HN 0.346 nan 8.230 nan 0.000 0.476 278 Q N 0.334 120.142 119.800 0.013 0.000 2.373 278 Q HA 0.235 4.575 4.340 0.000 0.000 0.255 278 Q C -0.265 175.697 176.000 -0.063 0.000 0.980 278 Q CA -0.122 55.678 55.803 -0.005 0.000 0.882 278 Q CB 0.730 29.488 28.738 0.034 0.000 1.249 278 Q HN 0.280 nan 8.270 nan 0.000 0.438 279 R N 2.959 123.424 120.500 -0.057 0.000 2.221 279 R HA 0.320 4.660 4.340 0.000 0.000 0.327 279 R C -0.939 175.321 176.300 -0.066 0.000 1.033 279 R CA -0.211 55.838 56.100 -0.086 0.000 0.887 279 R CB 0.310 30.572 30.300 -0.063 0.000 1.057 279 R HN 0.552 nan 8.270 nan 0.000 0.455 280 L N 2.200 123.367 121.223 -0.093 0.000 2.387 280 L HA 0.539 4.879 4.340 0.000 0.000 0.266 280 L C 0.328 177.177 176.870 -0.036 0.000 1.059 280 L CA -0.726 54.091 54.840 -0.039 0.000 0.801 280 L CB 1.910 43.957 42.059 -0.020 0.000 1.223 280 L HN 0.627 nan 8.230 nan 0.000 0.456 281 T N 0.255 114.809 114.554 0.000 0.000 2.956 281 T HA 0.517 4.867 4.350 0.000 0.000 0.312 281 T C -1.333 173.381 174.700 0.023 0.000 1.151 281 T CA -0.508 61.573 62.100 -0.031 0.000 1.024 281 T CB 0.924 69.772 68.868 -0.034 0.000 1.140 281 T HN 0.869 nan 8.240 nan 0.000 0.473 282 H N 0.606 119.601 119.070 -0.124 0.000 2.990 282 H HA 0.633 5.189 4.556 0.000 0.000 0.336 282 H C -1.504 173.765 175.328 -0.099 0.000 1.306 282 H CA -0.743 55.207 56.048 -0.163 0.000 1.118 282 H CB 1.331 30.803 29.762 -0.484 0.000 1.856 282 H HN 0.537 nan 8.280 nan 0.000 0.538 283 T N 1.657 116.251 114.554 0.068 0.000 2.918 283 T HA 0.483 4.833 4.350 0.000 0.000 0.286 283 T C -0.554 174.249 174.700 0.172 0.000 1.026 283 T CA -0.656 61.483 62.100 0.064 0.000 1.031 283 T CB 1.289 70.205 68.868 0.081 0.000 1.046 283 T HN 0.250 nan 8.240 nan 0.000 0.479 284 L N 2.784 124.104 121.223 0.163 0.000 2.386 284 L HA 0.512 4.852 4.340 0.000 0.000 0.271 284 L C -0.562 176.417 176.870 0.181 0.000 0.993 284 L CA -0.588 54.374 54.840 0.203 0.000 0.819 284 L CB 2.064 44.239 42.059 0.193 0.000 1.294 284 L HN 0.489 nan 8.230 nan 0.000 0.414 285 Q N 1.725 121.605 119.800 0.133 0.000 2.309 285 Q HA 0.817 5.157 4.340 0.000 0.000 0.264 285 Q C -0.358 175.535 176.000 -0.178 0.000 1.008 285 Q CA -0.508 55.339 55.803 0.073 0.000 0.853 285 Q CB 2.387 31.230 28.738 0.176 0.000 1.314 285 Q HN 0.759 nan 8.270 nan 0.000 0.448 286 T N -2.222 112.192 114.554 -0.234 0.000 2.841 286 T HA 0.867 5.218 4.350 0.000 0.000 0.296 286 T C -0.619 173.880 174.700 -0.335 0.000 1.166 286 T CA -0.727 61.105 62.100 -0.446 0.000 1.007 286 T CB 1.741 70.489 68.868 -0.200 0.000 1.253 286 T HN 0.609 nan 8.240 nan 0.000 0.511 287 S N -0.045 115.471 115.700 -0.307 0.000 2.547 287 S HA 0.634 5.104 4.470 0.000 0.000 0.270 287 S C -1.862 172.658 174.600 -0.134 0.000 1.150 287 S CA -1.034 57.117 58.200 -0.082 0.000 0.850 287 S CB 0.700 64.014 63.200 0.190 0.000 1.118 287 S HN 0.728 nan 8.310 nan 0.000 0.461 288 Y N 0.970 121.314 120.300 0.073 0.000 2.310 288 Y HA 0.677 5.227 4.550 0.000 0.000 0.326 288 Y C 1.286 177.217 175.900 0.050 0.000 1.151 288 Y CA 0.737 58.871 58.100 0.057 0.000 1.195 288 Y CB 1.453 39.943 38.460 0.050 0.000 1.210 288 Y HN 1.097 nan 8.280 nan 0.000 0.483 289 G N 0.924 109.856 108.800 0.220 0.000 3.019 289 G HA2 0.248 4.208 3.960 0.000 0.000 0.152 289 G HA3 0.248 4.208 3.960 0.000 0.000 0.152 289 G C -0.972 173.974 174.900 0.075 0.000 1.320 289 G CA -0.631 44.540 45.100 0.119 0.000 1.013 289 G HN 0.546 nan 8.290 nan 0.000 0.593 290 E N -0.481 119.719 120.200 0.001 0.000 2.313 290 E HA 0.268 4.618 4.350 0.000 0.000 0.272 290 E C -0.251 176.300 176.600 -0.081 0.000 1.038 290 E CA -0.490 55.823 56.400 -0.146 0.000 0.863 290 E CB 0.201 29.729 29.700 -0.287 0.000 1.060 290 E HN 0.544 nan 8.360 nan 0.000 0.402 291 H N 2.073 121.161 119.070 0.029 0.000 2.820 291 H HA -0.167 4.389 4.556 0.000 0.000 0.295 291 H C 0.033 175.379 175.328 0.030 0.000 1.187 291 H CA 0.882 56.940 56.048 0.016 0.000 1.144 291 H CB -2.072 27.698 29.762 0.014 0.000 1.354 291 H HN 0.582 nan 8.280 nan 0.000 0.395 292 S N -2.803 112.965 115.700 0.114 0.000 3.561 292 S HA -0.176 4.294 4.470 0.000 0.000 0.318 292 S C 0.755 175.542 174.600 0.313 0.000 1.181 292 S CA 0.678 58.962 58.200 0.141 0.000 0.916 292 S CB -1.296 61.918 63.200 0.023 0.000 0.966 292 S HN 0.379 nan 8.310 nan 0.000 0.550 293 V N 2.568 122.626 119.914 0.240 0.000 2.508 293 V HA 0.259 4.379 4.120 0.000 0.000 0.281 293 V C 0.597 176.792 176.094 0.168 0.000 1.041 293 V CA -0.119 62.285 62.300 0.173 0.000 1.016 293 V CB 1.228 33.122 31.823 0.118 0.000 0.984 293 V HN 0.478 nan 8.190 nan 0.000 0.478 294 L N 5.380 126.642 121.223 0.064 0.000 2.325 294 L HA 0.590 4.930 4.340 0.000 0.000 0.279 294 L C 0.046 176.855 176.870 -0.101 0.000 1.054 294 L CA 0.316 55.075 54.840 -0.134 0.000 0.804 294 L CB 1.897 43.798 42.059 -0.263 0.000 1.200 294 L HN 0.683 nan 8.230 nan 0.000 0.436 295 T N 5.523 120.004 114.554 -0.120 0.000 2.841 295 T HA 0.533 4.883 4.350 0.000 0.000 0.283 295 T C -0.032 174.594 174.700 -0.122 0.000 1.000 295 T CA -0.312 61.760 62.100 -0.046 0.000 0.977 295 T CB 1.512 70.424 68.868 0.073 0.000 0.979 295 T HN 0.383 nan 8.240 nan 0.000 0.446 296 I N 4.342 124.897 120.570 -0.026 0.000 2.304 296 I HA 0.251 4.421 4.170 0.000 0.000 0.291 296 I C 0.345 176.564 176.117 0.169 0.000 1.018 296 I CA -0.923 60.379 61.300 0.003 0.000 1.260 296 I CB 0.532 38.606 38.000 0.123 0.000 1.390 296 I HN 0.543 nan 8.210 nan 0.000 0.475 297 H N 3.924 123.066 119.070 0.120 0.000 2.771 297 H HA 0.257 4.813 4.556 0.000 0.000 0.364 297 H C 0.271 175.627 175.328 0.048 0.000 1.133 297 H CA -0.389 55.706 56.048 0.078 0.000 1.423 297 H CB 0.719 30.517 29.762 0.060 0.000 1.425 297 H HN 0.544 nan 8.280 nan 0.000 0.606 298 T N -1.289 113.326 114.554 0.102 0.000 2.881 298 T HA 0.415 4.765 4.350 0.000 0.000 0.291 298 T C 0.318 174.996 174.700 -0.036 0.000 0.990 298 T CA -0.863 61.202 62.100 -0.059 0.000 0.976 298 T CB 0.997 69.700 68.868 -0.276 0.000 0.970 298 T HN 0.650 nan 8.240 nan 0.000 0.438 307 A N 1.544 124.385 122.820 0.035 0.000 2.351 307 A HA 0.668 4.988 4.320 0.000 0.000 0.257 307 A C -0.006 177.585 177.584 0.011 0.000 1.087 307 A CA 0.260 52.309 52.037 0.020 0.000 0.798 307 A CB 0.573 19.587 19.000 0.023 0.000 1.033 307 A HN 1.024 nan 8.150 nan 0.000 0.488 308 S N 1.371 117.071 115.700 0.000 0.000 2.707 308 S HA 0.621 5.092 4.470 0.000 0.000 0.303 308 S C 0.246 174.844 174.600 -0.005 0.000 1.132 308 S CA -0.092 58.106 58.200 -0.003 0.000 1.046 308 S CB 0.870 64.064 63.200 -0.010 0.000 1.004 308 S HN 1.600 nan 8.310 nan 0.000 0.483 309 G N 1.819 110.619 108.800 -0.001 0.000 2.720 309 G HA2 0.137 4.097 3.960 0.000 0.000 0.237 309 G HA3 0.137 4.097 3.960 0.000 0.000 0.237 309 G C 0.577 175.475 174.900 -0.003 0.000 1.239 309 G CA -0.497 44.603 45.100 -0.000 0.000 0.847 309 G HN 0.877 nan 8.290 nan 0.000 0.593 310 K N 0.449 120.847 120.400 -0.002 0.000 2.283 310 K HA -0.033 4.287 4.320 0.000 0.000 0.202 310 K C 2.583 179.182 176.600 -0.002 0.000 1.048 310 K CA 1.252 57.537 56.287 -0.003 0.000 0.948 310 K CB -0.162 32.338 32.500 -0.000 0.000 0.742 310 K HN 0.482 nan 8.250 nan 0.000 0.458 311 A N 1.118 123.938 122.820 -0.001 0.000 1.872 311 A HA -0.073 4.247 4.320 0.000 0.000 0.214 311 A C 1.944 179.526 177.584 -0.002 0.000 1.187 311 A CA 1.069 53.106 52.037 -0.000 0.000 0.614 311 A CB -0.414 18.587 19.000 0.001 0.000 0.826 311 A HN 0.287 nan 8.150 nan 0.000 0.442 312 I N -0.565 120.004 120.570 -0.003 0.000 2.454 312 I HA -0.235 3.935 4.170 0.000 0.000 0.254 312 I C 2.686 178.799 176.117 -0.007 0.000 1.156 312 I CA 1.096 62.394 61.300 -0.004 0.000 1.433 312 I CB -0.336 37.662 38.000 -0.004 0.000 1.082 312 I HN 0.365 nan 8.210 nan 0.000 0.432 313 Q N 0.953 120.748 119.800 -0.007 0.000 2.046 313 Q HA -0.164 4.176 4.340 0.000 0.000 0.200 313 Q C 2.186 178.182 176.000 -0.006 0.000 0.975 313 Q CA 2.100 57.897 55.803 -0.009 0.000 0.836 313 Q CB -0.243 28.489 28.738 -0.010 0.000 0.896 313 Q HN 0.416 nan 8.270 nan 0.000 0.428 314 T N 0.422 114.974 114.554 -0.004 0.000 2.995 314 T HA -0.022 4.328 4.350 0.000 0.000 0.269 314 T C 1.860 176.558 174.700 -0.003 0.000 1.091 314 T CA 0.786 62.885 62.100 -0.002 0.000 1.128 314 T CB 0.043 68.911 68.868 0.000 0.000 0.891 314 T HN 0.051 nan 8.240 nan 0.000 0.492 315 V N 0.941 120.852 119.914 -0.005 0.000 2.626 315 V HA -0.070 4.050 4.120 0.000 0.000 0.252 315 V C 2.194 178.283 176.094 -0.009 0.000 1.067 315 V CA 1.073 63.370 62.300 -0.006 0.000 1.081 315 V CB -0.443 31.376 31.823 -0.006 0.000 0.686 315 V HN 0.381 nan 8.190 nan 0.000 0.468 316 I N -0.680 119.885 120.570 -0.009 0.000 2.500 316 I HA -0.061 4.109 4.170 0.000 0.000 0.252 316 I C 2.342 178.454 176.117 -0.007 0.000 1.142 316 I CA 1.226 62.520 61.300 -0.011 0.000 1.451 316 I CB -0.374 37.619 38.000 -0.011 0.000 1.093 316 I HN 0.101 nan 8.210 nan 0.000 0.430 317 K N 0.882 121.280 120.400 -0.004 0.000 2.057 317 K HA -0.101 4.219 4.320 0.000 0.000 0.206 317 K C 1.547 178.147 176.600 -0.000 0.000 1.050 317 K CA 1.397 57.685 56.287 0.001 0.000 0.935 317 K CB -0.886 31.615 32.500 0.003 0.000 0.715 317 K HN 0.490 nan 8.250 nan 0.000 0.439 318 N N 0.958 119.656 118.700 -0.002 0.000 2.635 318 N HA -0.122 4.619 4.740 0.000 0.000 0.191 318 N C 0.748 176.253 175.510 -0.007 0.000 1.155 318 N CA 0.979 54.027 53.050 -0.003 0.000 0.927 318 N CB -0.227 38.258 38.487 -0.004 0.000 0.976 318 N HN 0.094 nan 8.380 nan 0.000 0.448 319 D N 0.858 121.252 120.400 -0.010 0.000 2.144 319 D HA -0.100 4.540 4.640 0.000 0.000 0.200 319 D C 1.483 177.775 176.300 -0.013 0.000 0.978 319 D CA 1.016 55.005 54.000 -0.017 0.000 0.833 319 D CB -0.058 40.727 40.800 -0.025 0.000 0.961 319 D HN 0.491 nan 8.370 nan 0.000 0.470 320 E N 0.120 120.317 120.200 -0.005 0.000 2.152 320 E HA -0.024 4.326 4.350 0.000 0.000 0.192 320 E C 1.115 177.717 176.600 0.002 0.000 0.983 320 E CA -0.062 56.339 56.400 0.002 0.000 0.818 320 E CB 0.277 29.984 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