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_U 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 HSVLTIHTSK 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 0.000 176.195 176.300 -0.175 0.000 1.140 1 M CA 0.000 55.230 55.300 -0.117 0.000 0.988 1 M CB 0.000 32.494 32.600 -0.177 0.000 1.302 2 I N -0.655 119.793 120.570 -0.204 0.000 2.499 2 I HA 0.622 4.792 4.170 -0.000 0.000 0.296 2 I C -1.071 174.833 176.117 -0.355 0.000 0.992 2 I CA -0.404 60.800 61.300 -0.161 0.000 1.297 2 I CB 1.218 39.172 38.000 -0.077 0.000 1.410 2 I HN 0.588 nan 8.210 nan 0.000 0.507 3 H N 5.816 124.830 119.070 -0.093 0.000 2.569 3 H HA 0.586 5.142 4.556 -0.000 0.000 0.357 3 H C -0.829 174.228 175.328 -0.452 0.000 1.153 3 H CA -0.631 55.253 56.048 -0.273 0.000 1.193 3 H CB 2.531 32.111 29.762 -0.302 0.000 1.602 3 H HN 0.516 nan 8.280 nan 0.000 0.523 4 L N 2.564 123.543 121.223 -0.407 0.000 2.331 4 L HA 0.443 4.783 4.340 -0.000 0.000 0.275 4 L C -1.051 175.508 176.870 -0.519 0.000 1.022 4 L CA -0.762 53.878 54.840 -0.334 0.000 0.812 4 L CB 0.954 42.929 42.059 -0.140 0.000 1.257 4 L HN 0.475 nan 8.230 nan 0.000 0.435 5 Y N -0.453 119.903 120.300 0.094 0.000 2.597 5 Y HA 0.473 5.023 4.550 -0.000 0.000 0.340 5 Y C -0.751 175.189 175.900 0.067 0.000 1.097 5 Y CA -1.425 56.740 58.100 0.107 0.000 1.037 5 Y CB 1.802 40.362 38.460 0.166 0.000 1.305 5 Y HN 0.642 nan 8.280 nan 0.000 0.463 6 D N -0.677 119.887 120.400 0.274 0.000 2.566 6 D HA 0.596 5.236 4.640 -0.000 0.000 0.254 6 D C 0.611 177.014 176.300 0.173 0.000 1.090 6 D CA -0.487 53.607 54.000 0.156 0.000 1.034 6 D CB 0.982 41.846 40.800 0.108 0.000 1.434 6 D HN 0.605 nan 8.370 nan 0.000 0.509 7 A N 0.181 123.069 122.820 0.114 0.000 1.927 7 A HA -0.267 4.053 4.320 -0.000 0.000 0.220 7 A C 1.805 179.482 177.584 0.154 0.000 1.185 7 A CA 1.860 53.974 52.037 0.127 0.000 0.639 7 A CB -0.789 18.258 19.000 0.077 0.000 0.820 7 A HN 0.565 nan 8.150 nan 0.000 0.451 8 K N -0.074 120.398 120.400 0.120 0.000 2.001 8 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 8 K C 2.515 179.184 176.600 0.115 0.000 1.048 8 K CA 1.667 58.013 56.287 0.098 0.000 0.932 8 K CB -0.309 32.235 32.500 0.074 0.000 0.715 8 K HN 0.671 nan 8.250 nan 0.000 0.437 9 S N 0.956 116.755 115.700 0.166 0.000 2.399 9 S HA -0.185 4.285 4.470 -0.000 0.000 0.231 9 S C 1.937 176.655 174.600 0.196 0.000 1.022 9 S CA 0.947 59.272 58.200 0.209 0.000 0.983 9 S CB -0.596 62.785 63.200 0.301 0.000 0.803 9 S HN 0.289 nan 8.310 nan 0.000 0.480 10 F N 3.092 123.056 119.950 0.023 0.000 2.146 10 F HA 0.142 4.669 4.527 -0.000 0.000 0.298 10 F C 2.557 178.281 175.800 -0.127 0.000 1.096 10 F CA 0.672 58.554 58.000 -0.196 0.000 1.275 10 F CB -0.984 37.907 39.000 -0.183 0.000 1.008 10 F HN 0.275 nan 8.300 nan 0.000 0.480 11 A N 0.279 123.059 122.820 -0.068 0.000 1.933 11 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 11 A C 2.289 179.772 177.584 -0.169 0.000 1.175 11 A CA 1.856 53.806 52.037 -0.144 0.000 0.628 11 A CB -0.685 18.305 19.000 -0.016 0.000 0.814 11 A HN 0.449 nan 8.150 nan 0.000 0.444 12 K N -0.952 119.393 120.400 -0.092 0.000 2.057 12 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 12 K C 1.961 178.500 176.600 -0.101 0.000 1.049 12 K CA 1.359 57.608 56.287 -0.063 0.000 0.931 12 K CB -0.410 32.088 32.500 -0.004 0.000 0.714 12 K HN 0.415 nan 8.250 nan 0.000 0.440 13 L N 1.640 122.765 121.223 -0.163 0.000 1.989 13 L HA -0.201 4.139 4.340 -0.000 0.000 0.211 13 L C 2.171 178.900 176.870 -0.235 0.000 1.071 13 L CA 1.740 56.464 54.840 -0.193 0.000 0.749 13 L CB -0.318 41.555 42.059 -0.310 0.000 0.890 13 L HN 0.041 nan 8.230 nan 0.000 0.431 14 R N -0.072 120.183 120.500 -0.407 0.000 2.105 14 R HA -0.087 4.253 4.340 -0.000 0.000 0.239 14 R C 2.197 178.436 176.300 -0.100 0.000 1.135 14 R CA 1.368 57.284 56.100 -0.306 0.000 0.967 14 R CB -1.181 28.855 30.300 -0.439 0.000 0.861 14 R HN 0.596 nan 8.270 nan 0.000 0.442 15 A N 0.948 123.709 122.820 -0.098 0.000 1.898 15 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 15 A C 2.389 180.014 177.584 0.069 0.000 1.181 15 A CA 1.746 53.771 52.037 -0.019 0.000 0.620 15 A CB -0.550 18.422 19.000 -0.046 0.000 0.819 15 A HN 0.341 nan 8.150 nan 0.000 0.442 16 A N -0.574 122.265 122.820 0.031 0.000 1.902 16 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 16 A C 2.123 179.773 177.584 0.111 0.000 1.181 16 A CA 1.708 53.786 52.037 0.067 0.000 0.623 16 A CB -0.594 18.430 19.000 0.039 0.000 0.818 16 A HN 0.659 nan 8.150 nan 0.000 0.443 17 Q N -2.068 117.780 119.800 0.081 0.000 2.084 17 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 17 Q C 2.017 178.103 176.000 0.143 0.000 0.978 17 Q CA 1.761 57.615 55.803 0.085 0.000 0.844 17 Q CB -0.386 28.364 28.738 0.019 0.000 0.898 17 Q HN 0.821 nan 8.270 nan 0.000 0.426 18 Y N 0.928 121.271 120.300 0.072 0.000 2.181 18 Y HA -0.255 4.295 4.550 -0.000 0.000 0.288 18 Y C 2.209 178.252 175.900 0.239 0.000 1.146 18 Y CA 1.411 59.621 58.100 0.184 0.000 1.164 18 Y CB -0.258 38.276 38.460 0.122 0.000 0.982 18 Y HN 0.100 nan 8.280 nan 0.000 0.515 19 A N 0.225 123.240 122.820 0.324 0.000 1.930 19 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 19 A C 2.374 180.037 177.584 0.132 0.000 1.175 19 A CA 1.415 53.588 52.037 0.227 0.000 0.627 19 A CB -1.413 17.695 19.000 0.178 0.000 0.815 19 A HN 0.562 nan 8.150 nan 0.000 0.443 20 A N -1.722 121.184 122.820 0.143 0.000 2.084 20 A HA -0.053 4.267 4.320 -0.000 0.000 0.221 20 A C 1.890 179.506 177.584 0.053 0.000 1.161 20 A CA 1.770 53.894 52.037 0.145 0.000 0.653 20 A CB -0.517 18.591 19.000 0.180 0.000 0.802 20 A HN 0.752 nan 8.150 nan 0.000 0.457 21 F N -1.770 118.082 119.950 -0.163 0.000 2.490 21 F HA 0.167 4.694 4.527 -0.000 0.000 0.280 21 F C 2.302 177.894 175.800 -0.348 0.000 1.030 21 F CA 0.923 58.736 58.000 -0.311 0.000 1.367 21 F CB 0.022 38.719 39.000 -0.504 0.000 1.131 21 F HN 0.264 nan 8.300 nan 0.000 0.632 22 H N -0.834 118.097 119.070 -0.232 0.000 2.415 22 H HA 0.043 4.599 4.556 -0.000 0.000 0.297 22 H C 1.971 177.202 175.328 -0.162 0.000 1.048 22 H CA 2.050 57.934 56.048 -0.273 0.000 1.365 22 H CB -0.342 29.229 29.762 -0.318 0.000 1.421 22 H HN 0.376 nan 8.280 nan 0.000 0.533 23 T N -2.487 112.094 114.554 0.046 0.000 2.964 23 T HA 0.053 4.403 4.350 -0.000 0.000 0.249 23 T C 0.557 175.264 174.700 0.013 0.000 1.000 23 T CA -0.368 61.757 62.100 0.042 0.000 0.992 23 T CB 0.255 69.179 68.868 0.094 0.000 1.087 23 T HN -0.117 nan 8.240 nan 0.000 0.489 24 D N 2.648 123.057 120.400 0.015 0.000 2.390 24 D HA 0.475 5.115 4.640 -0.000 0.000 0.236 24 D C 0.274 176.576 176.300 0.003 0.000 1.189 24 D CA 0.320 54.337 54.000 0.028 0.000 0.887 24 D CB 0.531 41.374 40.800 0.071 0.000 1.198 24 D HN 0.579 nan 8.370 nan 0.000 0.444 25 A N 2.295 125.129 122.820 0.023 0.000 2.450 25 A HA 0.376 4.696 4.320 -0.000 0.000 0.255 25 A C -2.161 175.438 177.584 0.026 0.000 1.096 25 A CA -1.146 50.902 52.037 0.018 0.000 0.778 25 A CB -0.056 18.961 19.000 0.029 0.000 1.031 25 A HN 0.310 nan 8.150 nan 0.000 0.494 26 P HA 0.154 nan 4.420 nan 0.000 0.260 26 P C 1.118 178.450 177.300 0.054 0.000 1.172 26 P CA 2.129 65.234 63.100 0.009 0.000 0.760 26 P CB 0.490 32.190 31.700 0.001 0.000 0.773 27 G N 2.806 111.657 108.800 0.085 0.000 2.179 27 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.260 27 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.260 27 G C 1.315 176.345 174.900 0.217 0.000 0.977 27 G CA 0.608 45.794 45.100 0.144 0.000 0.641 27 G HN 0.560 nan 8.290 nan 0.000 0.533 28 S N -1.191 114.616 115.700 0.179 0.000 2.402 28 S HA -0.095 4.375 4.470 -0.000 0.000 0.229 28 S C 1.855 176.593 174.600 0.229 0.000 1.021 28 S CA 1.411 59.712 58.200 0.168 0.000 0.974 28 S CB -0.445 62.820 63.200 0.108 0.000 0.800 28 S HN 0.758 nan 8.310 nan 0.000 0.484 29 W N 1.755 123.103 121.300 0.080 0.000 2.358 29 W HA -0.102 4.558 4.660 -0.000 0.000 0.303 29 W C 1.886 178.475 176.519 0.118 0.000 1.208 29 W CA 0.939 58.328 57.345 0.073 0.000 1.274 29 W CB -0.791 28.699 29.460 0.050 0.000 1.138 29 W HN 0.373 nan 8.180 nan 0.000 0.515 30 F N 2.350 122.495 119.950 0.326 0.000 2.069 30 F HA -0.274 4.253 4.527 -0.000 0.000 0.298 30 F C 2.090 177.948 175.800 0.097 0.000 1.113 30 F CA 2.617 60.733 58.000 0.193 0.000 1.214 30 F CB -0.820 38.253 39.000 0.122 0.000 0.978 30 F HN -0.265 nan 8.300 nan 0.000 0.474 31 D N -0.973 119.503 120.400 0.128 0.000 2.123 31 D HA -0.244 4.396 4.640 -0.000 0.000 0.196 31 D C 2.325 178.557 176.300 -0.114 0.000 0.992 31 D CA 1.634 55.620 54.000 -0.023 0.000 0.833 31 D CB -0.769 40.081 40.800 0.084 0.000 0.954 31 D HN 0.483 nan 8.370 nan 0.000 0.455 32 H N 0.533 119.514 119.070 -0.148 0.000 2.353 32 H HA -0.097 4.459 4.556 -0.000 0.000 0.300 32 H C 1.868 177.028 175.328 -0.280 0.000 1.090 32 H CA 2.265 58.181 56.048 -0.220 0.000 1.327 32 H CB 0.145 29.734 29.762 -0.288 0.000 1.383 32 H HN 0.226 nan 8.280 nan 0.000 0.508 33 T N -2.027 112.377 114.554 -0.251 0.000 2.915 33 T HA -0.044 4.306 4.350 -0.000 0.000 0.269 33 T C 2.338 176.786 174.700 -0.420 0.000 1.071 33 T CA 1.144 63.042 62.100 -0.337 0.000 1.132 33 T CB -0.436 68.278 68.868 -0.256 0.000 0.878 33 T HN 0.127 nan 8.240 nan 0.000 0.479 34 S N 1.378 116.788 115.700 -0.482 0.000 2.368 34 S HA 0.064 4.534 4.470 -0.000 0.000 0.225 34 S C 2.404 176.814 174.600 -0.316 0.000 1.030 34 S CA 1.148 59.077 58.200 -0.450 0.000 0.999 34 S CB -1.101 61.800 63.200 -0.498 0.000 0.844 34 S HN 0.778 nan 8.310 nan 0.000 0.459 35 G N 1.374 109.982 108.800 -0.321 0.000 2.459 35 G HA2 -0.186 3.773 3.960 -0.000 0.000 0.217 35 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.217 35 G C 1.482 176.213 174.900 -0.281 0.000 1.183 35 G CA 1.165 46.098 45.100 -0.279 0.000 0.776 35 G HN 0.418 nan 8.290 nan 0.000 0.552 36 V N 1.023 120.715 119.914 -0.370 0.000 2.287 36 V HA -0.174 3.946 4.120 -0.000 0.000 0.248 36 V C 2.952 178.925 176.094 -0.201 0.000 1.053 36 V CA 1.699 63.825 62.300 -0.291 0.000 1.027 36 V CB -0.527 31.104 31.823 -0.320 0.000 0.646 36 V HN 0.348 nan 8.190 nan 0.000 0.447 37 L N -0.302 120.792 121.223 -0.215 0.000 2.083 37 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 37 L C 2.561 179.368 176.870 -0.106 0.000 1.083 37 L CA 1.695 56.448 54.840 -0.145 0.000 0.752 37 L CB -0.658 41.307 42.059 -0.156 0.000 0.899 37 L HN 0.409 nan 8.230 nan 0.000 0.433 38 E N -0.352 119.772 120.200 -0.127 0.000 2.265 38 E HA -0.176 4.174 4.350 -0.000 0.000 0.196 38 E C 2.140 178.694 176.600 -0.077 0.000 0.996 38 E CA 1.319 57.662 56.400 -0.095 0.000 0.832 38 E CB -0.074 29.563 29.700 -0.104 0.000 0.756 38 E HN 0.525 nan 8.360 nan 0.000 0.491 39 S N 0.230 115.877 115.700 -0.089 0.000 2.561 39 S HA 0.018 4.488 4.470 -0.000 0.000 0.225 39 S C 0.931 175.503 174.600 -0.046 0.000 0.977 39 S CA -0.307 57.852 58.200 -0.069 0.000 0.926 39 S CB -0.066 63.083 63.200 -0.085 0.000 0.769 39 S HN -0.094 nan 8.310 nan 0.000 0.533 40 V N 2.845 122.735 119.914 -0.040 0.000 2.715 40 V HA 0.106 4.226 4.120 -0.000 0.000 0.299 40 V C 1.334 177.425 176.094 -0.005 0.000 1.054 40 V CA -0.130 62.160 62.300 -0.016 0.000 1.077 40 V CB 0.656 32.474 31.823 -0.008 0.000 0.972 40 V HN 0.474 nan 8.190 nan 0.000 0.484 41 E N 1.473 121.678 120.200 0.009 0.000 2.448 41 E HA -0.128 4.222 4.350 -0.000 0.000 0.203 41 E C -0.377 176.236 176.600 0.022 0.000 1.046 41 E CA 0.763 57.174 56.400 0.018 0.000 0.871 41 E CB -0.220 29.500 29.700 0.034 0.000 0.790 41 E HN 0.933 nan 8.360 nan 0.000 0.545 42 D N -2.368 118.043 120.400 0.019 0.000 10.405 42 D HA -0.097 4.543 4.640 -0.000 0.000 0.309 42 D C 0.639 176.961 176.300 0.038 0.000 2.986 42 D CA 1.003 55.015 54.000 0.021 0.000 2.704 42 D CB -0.660 40.149 40.800 0.015 0.000 1.147 42 D HN 0.223 nan 8.370 nan 0.000 0.881 43 G N 1.007 109.827 108.800 0.034 0.000 2.245 43 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.264 43 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.264 43 G C 0.521 175.456 174.900 0.058 0.000 0.985 43 G CA 0.649 45.782 45.100 0.055 0.000 0.625 43 G HN 0.809 nan 8.290 nan 0.000 0.536 44 T N 3.522 118.095 114.554 0.033 0.000 2.761 44 T HA 0.494 4.844 4.350 -0.000 0.000 0.296 44 T C -2.200 172.425 174.700 -0.125 0.000 0.934 44 T CA -0.626 61.465 62.100 -0.015 0.000 1.091 44 T CB 1.728 70.616 68.868 0.033 0.000 0.896 44 T HN 0.086 nan 8.240 nan 0.000 0.515 45 P HA 0.080 nan 4.420 nan 0.000 0.267 45 P C 0.709 177.953 177.300 -0.093 0.000 1.205 45 P CA -0.147 62.797 63.100 -0.261 0.000 0.765 45 P CB 0.551 31.979 31.700 -0.454 0.000 0.828 46 V N 1.780 121.695 119.914 0.002 0.000 3.473 46 V HA 0.364 4.484 4.120 -0.000 0.000 0.253 46 V C 0.237 176.430 176.094 0.165 0.000 1.340 46 V CA 0.450 62.828 62.300 0.129 0.000 1.103 46 V CB 0.061 32.006 31.823 0.204 0.000 0.881 46 V HN 0.315 nan 8.190 nan 0.000 0.451 47 L N 1.422 122.655 121.223 0.018 0.000 2.431 47 L HA 0.891 5.231 4.340 -0.000 0.000 0.266 47 L C -1.133 175.685 176.870 -0.086 0.000 0.978 47 L CA -0.306 54.426 54.840 -0.180 0.000 0.822 47 L CB 2.067 43.898 42.059 -0.380 0.000 1.310 47 L HN 0.312 nan 8.230 nan 0.000 0.409 48 A N 5.787 128.513 122.820 -0.156 0.000 2.343 48 A HA 0.754 5.074 4.320 -0.000 0.000 0.308 48 A C -1.490 176.046 177.584 -0.080 0.000 1.092 48 A CA -0.440 51.545 52.037 -0.087 0.000 0.751 48 A CB 1.645 20.569 19.000 -0.125 0.000 1.203 48 A HN 0.703 nan 8.150 nan 0.000 0.452 49 I N 1.711 122.279 120.570 -0.004 0.000 2.769 49 I HA 0.701 4.871 4.170 -0.000 0.000 0.298 49 I C 0.426 176.575 176.117 0.054 0.000 1.128 49 I CA -0.706 60.588 61.300 -0.011 0.000 1.031 49 I CB 2.090 40.056 38.000 -0.056 0.000 1.235 49 I HN 0.754 nan 8.210 nan 0.000 0.423 50 G N 5.643 114.489 108.800 0.076 0.000 2.415 50 G HA2 0.498 4.458 3.960 -0.000 0.000 0.269 50 G HA3 0.498 4.458 3.960 -0.000 0.000 0.269 50 G C -0.319 174.717 174.900 0.226 0.000 1.209 50 G CA -0.342 44.843 45.100 0.141 0.000 0.835 50 G HN 0.630 nan 8.290 nan 0.000 0.534 51 V N 0.514 120.580 119.914 0.252 0.000 3.234 51 V HA 0.490 4.610 4.120 -0.000 0.000 0.317 51 V C 1.479 177.778 176.094 0.342 0.000 1.081 51 V CA -0.370 62.136 62.300 0.344 0.000 1.037 51 V CB 1.500 33.505 31.823 0.303 0.000 1.148 51 V HN 0.870 nan 8.190 nan 0.000 0.453 52 E N 1.130 121.562 120.200 0.386 0.000 2.136 52 E HA -0.291 4.059 4.350 -0.000 0.000 0.208 52 E C 2.056 178.664 176.600 0.014 0.000 1.035 52 E CA 2.625 59.070 56.400 0.075 0.000 0.838 52 E CB -0.177 29.585 29.700 0.104 0.000 0.748 52 E HN 1.040 nan 8.360 nan 0.000 0.459 53 S N -1.783 113.944 115.700 0.045 0.000 2.447 53 S HA 0.005 4.475 4.470 -0.000 0.000 0.233 53 S C 1.623 176.221 174.600 -0.003 0.000 1.006 53 S CA 1.092 59.289 58.200 -0.005 0.000 0.957 53 S CB 0.383 63.556 63.200 -0.045 0.000 0.773 53 S HN 0.588 nan 8.310 nan 0.000 0.507 54 G N 0.333 109.154 108.800 0.036 0.000 2.284 54 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.201 54 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.201 54 G C -0.269 174.660 174.900 0.048 0.000 0.998 54 G CA -0.006 45.122 45.100 0.047 0.000 0.651 54 G HN 0.503 nan 8.290 nan 0.000 0.489 55 D N 0.883 121.294 120.400 0.017 0.000 2.384 55 D HA 0.646 5.286 4.640 -0.000 0.000 0.244 55 D C 0.665 177.048 176.300 0.139 0.000 1.251 55 D CA 1.063 55.076 54.000 0.021 0.000 0.961 55 D CB 1.216 41.915 40.800 -0.169 0.000 1.116 55 D HN 0.861 nan 8.370 nan 0.000 0.484 56 A N 0.287 123.222 122.820 0.192 0.000 2.414 56 A HA 0.664 4.984 4.320 -0.000 0.000 0.306 56 A C -0.329 177.351 177.584 0.161 0.000 1.054 56 A CA -0.767 51.366 52.037 0.161 0.000 0.724 56 A CB 0.858 19.906 19.000 0.081 0.000 1.267 56 A HN 0.506 nan 8.150 nan 0.000 0.418 57 I N -0.499 120.097 120.570 0.044 0.000 2.707 57 I HA 0.874 5.044 4.170 -0.000 0.000 0.309 57 I C -0.859 175.115 176.117 -0.238 0.000 1.001 57 I CA -1.069 60.127 61.300 -0.173 0.000 1.129 57 I CB 1.803 39.638 38.000 -0.275 0.000 1.308 57 I HN 0.255 nan 8.210 nan 0.000 0.466 58 V N 3.604 123.264 119.914 -0.424 0.000 2.680 58 V HA 0.558 4.678 4.120 -0.000 0.000 0.309 58 V C -0.730 175.018 176.094 -0.577 0.000 1.052 58 V CA -0.394 61.698 62.300 -0.347 0.000 0.908 58 V CB 1.716 33.390 31.823 -0.248 0.000 1.001 58 V HN 0.591 nan 8.190 nan 0.000 0.431 59 F N 1.357 121.219 119.950 -0.147 0.000 2.593 59 F HA 0.634 5.161 4.527 -0.000 0.000 0.320 59 F C 0.132 175.873 175.800 -0.098 0.000 1.060 59 F CA -0.944 56.986 58.000 -0.117 0.000 0.940 59 F CB 1.624 40.558 39.000 -0.110 0.000 1.268 59 F HN 0.691 nan 8.300 nan 0.000 0.475 60 D N -0.428 120.046 120.400 0.125 0.000 2.529 60 D HA 0.220 4.860 4.640 -0.000 0.000 0.273 60 D C 0.688 177.040 176.300 0.086 0.000 1.197 60 D CA -0.770 53.265 54.000 0.058 0.000 1.070 60 D CB 0.471 41.286 40.800 0.024 0.000 1.134 60 D HN 0.617 nan 8.370 nan 0.000 0.590 61 K N -0.704 119.730 120.400 0.055 0.000 2.442 61 K HA -0.131 4.189 4.320 -0.000 0.000 0.198 61 K C 0.176 176.793 176.600 0.028 0.000 1.044 61 K CA 1.150 57.465 56.287 0.047 0.000 0.948 61 K CB -0.606 31.902 32.500 0.014 0.000 0.762 61 K HN 0.359 nan 8.250 nan 0.000 0.472 62 N N 0.454 119.174 118.700 0.033 0.000 2.251 62 N HA 0.223 4.963 4.740 -0.000 0.000 0.217 62 N C -0.506 175.024 175.510 0.034 0.000 1.124 62 N CA 0.313 53.376 53.050 0.020 0.000 0.843 62 N CB 1.032 39.529 38.487 0.017 0.000 1.024 62 N HN 0.340 nan 8.380 nan 0.000 0.501 63 A N 0.683 123.538 122.820 0.058 0.000 2.860 63 A HA -0.274 4.046 4.320 -0.000 0.000 0.267 63 A C 0.300 178.018 177.584 0.224 0.000 1.421 63 A CA 0.780 52.858 52.037 0.067 0.000 0.831 63 A CB -1.974 16.996 19.000 -0.051 0.000 1.041 63 A HN 0.555 nan 8.150 nan 0.000 0.623 64 Q N -0.511 119.408 119.800 0.197 0.000 2.257 64 Q HA 0.506 4.846 4.340 -0.000 0.000 0.255 64 Q C 0.282 176.331 176.000 0.082 0.000 0.920 64 Q CA -0.826 55.056 55.803 0.131 0.000 0.927 64 Q CB 0.760 29.528 28.738 0.049 0.000 1.229 64 Q HN 0.576 nan 8.270 nan 0.000 0.433 65 R N 4.101 124.564 120.500 -0.062 0.000 2.442 65 R HA 0.219 4.559 4.340 -0.000 0.000 0.291 65 R C -0.613 175.524 176.300 -0.271 0.000 1.069 65 R CA -0.063 55.795 56.100 -0.403 0.000 1.022 65 R CB 0.425 30.442 30.300 -0.471 0.000 0.976 65 R HN 0.617 nan 8.270 nan 0.000 0.443 66 I N 5.723 126.104 120.570 -0.314 0.000 2.312 66 I HA 0.002 4.172 4.170 -0.000 0.000 0.291 66 I C 1.096 177.096 176.117 -0.195 0.000 1.031 66 I CA -0.194 60.990 61.300 -0.194 0.000 1.293 66 I CB 1.724 39.615 38.000 -0.182 0.000 1.403 66 I HN 0.594 nan 8.210 nan 0.000 0.484 67 V N 6.987 126.821 119.914 -0.133 0.000 2.599 67 V HA 0.271 4.391 4.120 -0.000 0.000 0.245 67 V C 0.824 176.882 176.094 -0.060 0.000 1.046 67 V CA 1.161 63.386 62.300 -0.127 0.000 1.065 67 V CB 0.500 32.263 31.823 -0.101 0.000 0.703 67 V HN 0.761 nan 8.190 nan 0.000 0.464 68 A N -0.864 121.952 122.820 -0.007 0.000 2.422 68 A HA 0.724 5.044 4.320 -0.000 0.000 0.302 68 A C -1.742 175.919 177.584 0.128 0.000 1.041 68 A CA -0.432 51.629 52.037 0.039 0.000 0.708 68 A CB 1.329 20.338 19.000 0.016 0.000 1.257 68 A HN 0.554 nan 8.150 nan 0.000 0.414 69 Y N 1.836 122.116 120.300 -0.034 0.000 2.287 69 Y HA 0.375 4.925 4.550 -0.000 0.000 0.321 69 Y C -0.426 175.465 175.900 -0.016 0.000 1.173 69 Y CA -0.430 57.654 58.100 -0.026 0.000 1.124 69 Y CB 1.306 39.746 38.460 -0.033 0.000 1.201 69 Y HN 0.711 nan 8.280 nan 0.000 0.421 70 K N 4.143 124.366 120.400 -0.296 0.000 2.382 70 K HA 0.023 4.343 4.320 -0.000 0.000 0.275 70 K C 0.040 176.502 176.600 -0.230 0.000 1.009 70 K CA -0.170 55.990 56.287 -0.212 0.000 0.970 70 K CB 0.641 33.020 32.500 -0.201 0.000 0.934 70 K HN 0.751 nan 8.250 nan 0.000 0.479 71 E N 2.591 122.754 120.200 -0.060 0.000 2.696 71 E HA -0.194 4.156 4.350 -0.000 0.000 0.270 71 E C -0.785 175.800 176.600 -0.026 0.000 0.958 71 E CA 0.921 57.324 56.400 0.004 0.000 0.964 71 E CB 0.472 30.179 29.700 0.011 0.000 0.948 71 E HN 0.418 nan 8.360 nan 0.000 0.472 72 K N 2.419 122.856 120.400 0.061 0.000 2.587 72 K HA 0.241 4.561 4.320 -0.000 0.000 0.256 72 K C -1.726 174.930 176.600 0.094 0.000 0.974 72 K CA -0.529 55.795 56.287 0.063 0.000 0.855 72 K CB 1.480 34.033 32.500 0.089 0.000 1.292 72 K HN 0.441 nan 8.250 nan 0.000 0.444 73 S N 1.417 117.154 115.700 0.061 0.000 2.681 73 S HA 0.699 5.169 4.470 -0.000 0.000 0.299 73 S C -1.106 173.528 174.600 0.057 0.000 1.113 73 S CA -0.709 57.527 58.200 0.061 0.000 1.013 73 S CB 1.852 65.079 63.200 0.044 0.000 1.076 73 S HN 0.352 nan 8.310 nan 0.000 0.534 74 V N 1.847 121.795 119.914 0.057 0.000 2.655 74 V HA 0.412 4.532 4.120 -0.000 0.000 0.301 74 V C -0.502 175.618 176.094 0.043 0.000 1.082 74 V CA -0.792 61.538 62.300 0.050 0.000 0.899 74 V CB 1.900 33.759 31.823 0.060 0.000 1.014 74 V HN 0.784 nan 8.190 nan 0.000 0.429 75 K N 3.039 123.457 120.400 0.031 0.000 2.156 75 K HA 0.851 5.171 4.320 -0.000 0.000 0.271 75 K C 0.000 176.612 176.600 0.019 0.000 0.995 75 K CA -0.130 56.170 56.287 0.023 0.000 0.890 75 K CB 1.770 34.279 32.500 0.016 0.000 1.073 75 K HN 0.883 nan 8.250 nan 0.000 0.454 76 A N 2.438 125.265 122.820 0.013 0.000 2.452 76 A HA 0.232 4.552 4.320 -0.000 0.000 0.285 76 A C 0.762 178.343 177.584 -0.005 0.000 1.209 76 A CA -0.287 51.754 52.037 0.006 0.000 0.940 76 A CB 0.420 19.422 19.000 0.003 0.000 1.440 76 A HN 0.951 nan 8.150 nan 0.000 0.480 77 E N -0.824 119.370 120.200 -0.011 0.000 2.152 77 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 77 E C 0.677 177.257 176.600 -0.033 0.000 0.983 77 E CA 1.257 57.647 56.400 -0.017 0.000 0.818 77 E CB -0.252 29.439 29.700 -0.015 0.000 0.758 77 E HN 0.566 nan 8.360 nan 0.000 0.467 78 D N 0.544 120.913 120.400 -0.051 0.000 2.315 78 D HA -0.133 4.507 4.640 -0.000 0.000 0.211 78 D C 1.510 177.784 176.300 -0.043 0.000 0.977 78 D CA 1.852 55.810 54.000 -0.069 0.000 0.894 78 D CB -0.187 40.558 40.800 -0.092 0.000 0.910 78 D HN 0.473 nan 8.370 nan 0.000 0.490 79 G N -0.695 108.090 108.800 -0.026 0.000 2.268 79 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.240 79 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.240 79 G C 0.493 175.388 174.900 -0.009 0.000 1.010 79 G CA 0.758 45.849 45.100 -0.015 0.000 0.618 79 G HN 0.735 nan 8.290 nan 0.000 0.516 80 S N -0.178 115.514 115.700 -0.014 0.000 2.600 80 S HA 0.690 5.160 4.470 -0.000 0.000 0.265 80 S C 0.288 174.893 174.600 0.009 0.000 1.325 80 S CA 0.215 58.412 58.200 -0.005 0.000 1.002 80 S CB 2.035 65.227 63.200 -0.013 0.000 0.921 80 S HN 1.970 nan 8.310 nan 0.000 0.554 81 V N -1.060 118.866 119.914 0.020 0.000 2.789 81 V HA 0.888 5.008 4.120 -0.000 0.000 0.311 81 V C -0.326 175.800 176.094 0.053 0.000 1.073 81 V CA -0.561 61.759 62.300 0.034 0.000 0.921 81 V CB 1.499 33.341 31.823 0.031 0.000 1.009 81 V HN 1.240 nan 8.190 nan 0.000 0.426 82 S N 2.953 118.696 115.700 0.072 0.000 2.501 82 S HA 0.926 5.396 4.470 -0.000 0.000 0.301 82 S C -0.633 174.024 174.600 0.095 0.000 1.096 82 S CA -0.681 57.584 58.200 0.107 0.000 1.063 82 S CB 1.613 64.900 63.200 0.146 0.000 1.042 82 S HN 1.336 nan 8.310 nan 0.000 0.494 83 V N 1.914 121.887 119.914 0.099 0.000 2.735 83 V HA 0.716 4.835 4.120 -0.000 0.000 0.310 83 V C -0.826 175.317 176.094 0.081 0.000 1.061 83 V CA -0.726 61.626 62.300 0.086 0.000 0.913 83 V CB 1.898 33.765 31.823 0.073 0.000 1.005 83 V HN 0.876 nan 8.190 nan 0.000 0.428 84 V N 3.451 123.427 119.914 0.104 0.000 2.623 84 V HA 0.604 4.724 4.120 -0.000 0.000 0.304 84 V C -0.693 175.517 176.094 0.193 0.000 1.054 84 V CA -0.417 61.938 62.300 0.091 0.000 0.882 84 V CB 1.721 33.557 31.823 0.023 0.000 1.002 84 V HN 0.953 nan 8.190 nan 0.000 0.424 85 Q N 3.213 123.098 119.800 0.141 0.000 2.263 85 Q HA 0.667 5.007 4.340 -0.000 0.000 0.262 85 Q C -2.205 173.869 176.000 0.123 0.000 0.984 85 Q CA -0.369 55.540 55.803 0.177 0.000 0.813 85 Q CB 2.671 31.472 28.738 0.104 0.000 1.299 85 Q HN 0.595 nan 8.270 nan 0.000 0.428 86 V N 3.331 123.338 119.914 0.155 0.000 2.495 86 V HA 0.528 4.648 4.120 -0.000 0.000 0.298 86 V C -0.630 175.509 176.094 0.074 0.000 1.031 86 V CA -0.557 61.789 62.300 0.076 0.000 0.871 86 V CB 1.697 33.533 31.823 0.022 0.000 0.988 86 V HN 0.779 nan 8.190 nan 0.000 0.432 87 E N 4.026 124.265 120.200 0.064 0.000 2.260 87 E HA 0.386 4.736 4.350 -0.000 0.000 0.266 87 E C -0.049 176.596 176.600 0.075 0.000 0.887 87 E CA -0.547 55.889 56.400 0.061 0.000 0.777 87 E CB 0.969 30.707 29.700 0.063 0.000 1.205 87 E HN 0.736 nan 8.360 nan 0.000 0.414 88 N N 3.411 122.135 118.700 0.040 0.000 2.754 88 N HA -0.232 4.508 4.740 -0.000 0.000 0.248 88 N C 0.480 175.980 175.510 -0.016 0.000 1.093 88 N CA 2.009 55.086 53.050 0.044 0.000 0.699 88 N CB -1.123 37.428 38.487 0.106 0.000 1.016 88 N HN 0.950 nan 8.380 nan 0.000 0.552 89 G N -2.855 105.856 108.800 -0.149 0.000 2.176 89 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.253 89 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.253 89 G C 0.041 174.508 174.900 -0.722 0.000 0.979 89 G CA 0.373 45.208 45.100 -0.443 0.000 0.641 89 G HN 0.437 nan 8.290 nan 0.000 0.530 90 F N -0.255 119.666 119.950 -0.049 0.000 2.576 90 F HA 0.680 5.207 4.527 -0.000 0.000 0.313 90 F C 0.539 176.317 175.800 -0.036 0.000 1.078 90 F CA -1.106 56.867 58.000 -0.046 0.000 0.921 90 F CB 1.762 40.748 39.000 -0.023 0.000 1.232 90 F HN 0.069 nan 8.300 nan 0.000 0.459 91 M N 2.852 122.544 119.600 0.153 0.000 2.246 91 M HA 0.103 4.583 4.480 -0.000 0.000 0.350 91 M C 0.239 176.592 176.300 0.088 0.000 1.406 91 M CA 0.221 55.565 55.300 0.074 0.000 1.089 91 M CB 0.810 33.430 32.600 0.034 0.000 1.782 91 M HN 0.686 nan 8.290 nan 0.000 0.457 92 K N 2.663 123.106 120.400 0.071 0.000 2.276 92 K HA 0.224 4.544 4.320 -0.000 0.000 0.198 92 K C -0.335 176.297 176.600 0.053 0.000 1.052 92 K CA 0.991 57.316 56.287 0.063 0.000 0.984 92 K CB 0.691 33.228 32.500 0.062 0.000 0.836 92 K HN 0.722 nan 8.250 nan 0.000 0.490 93 Q N -1.241 118.591 119.800 0.053 0.000 2.345 93 Q HA 0.573 4.913 4.340 -0.000 0.000 0.275 93 Q C -0.695 175.328 176.000 0.039 0.000 1.063 93 Q CA -0.594 55.240 55.803 0.052 0.000 0.819 93 Q CB 2.526 31.299 28.738 0.059 0.000 1.356 93 Q HN 0.246 nan 8.270 nan 0.000 0.418 94 G N 1.200 110.028 108.800 0.046 0.000 2.293 94 G HA2 0.028 3.988 3.960 -0.000 0.000 0.282 94 G HA3 0.028 3.988 3.960 -0.000 0.000 0.282 94 G C -1.720 173.217 174.900 0.060 0.000 1.299 94 G CA -0.636 44.470 45.100 0.011 0.000 1.018 94 G HN 0.836 nan 8.290 nan 0.000 0.478 95 H N -0.714 118.375 119.070 0.033 0.000 2.985 95 H HA 0.720 5.276 4.556 -0.000 0.000 0.360 95 H C -0.379 174.961 175.328 0.020 0.000 1.221 95 H CA -0.924 55.144 56.048 0.033 0.000 1.121 95 H CB 1.195 30.980 29.762 0.040 0.000 1.854 95 H HN 0.702 nan 8.280 nan 0.000 0.551 96 R N 0.188 120.784 120.500 0.161 0.000 2.582 96 R HA 0.456 4.796 4.340 -0.000 0.000 0.271 96 R C 0.355 176.741 176.300 0.143 0.000 1.078 96 R CA 0.628 56.771 56.100 0.071 0.000 1.127 96 R CB 0.730 31.069 30.300 0.065 0.000 1.038 96 R HN 1.007 nan 8.270 nan 0.000 0.500 97 G N 1.101 109.885 108.800 -0.026 0.000 2.466 97 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.316 97 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.316 97 G C -1.415 173.398 174.900 -0.146 0.000 1.270 97 G CA -0.867 44.191 45.100 -0.071 0.000 0.982 97 G HN 0.578 nan 8.290 nan 0.000 0.506 98 W N 0.294 121.666 121.300 0.120 0.000 2.251 98 W HA 0.513 5.173 4.660 -0.000 0.000 0.327 98 W C 1.549 178.129 176.519 0.102 0.000 1.361 98 W CA -0.359 57.039 57.345 0.088 0.000 1.234 98 W CB 0.432 29.950 29.460 0.096 0.000 1.212 98 W HN 0.404 nan 8.180 nan 0.000 0.557 99 L N 3.937 125.296 121.223 0.227 0.000 2.628 99 L HA 0.213 4.553 4.340 -0.000 0.000 0.229 99 L C 0.091 177.051 176.870 0.150 0.000 1.137 99 L CA 0.015 54.906 54.840 0.086 0.000 0.909 99 L CB -0.469 41.553 42.059 -0.062 0.000 1.137 99 L HN 0.163 nan 8.230 nan 0.000 0.470 100 V N -0.841 119.206 119.914 0.221 0.000 2.876 100 V HA 0.225 4.345 4.120 -0.000 0.000 0.312 100 V C -0.995 175.175 176.094 0.127 0.000 1.085 100 V CA -0.846 61.538 62.300 0.140 0.000 0.945 100 V CB 2.917 34.798 31.823 0.096 0.000 1.017 100 V HN -0.051 nan 8.190 nan 0.000 0.428 101 D N 2.743 123.189 120.400 0.078 0.000 2.339 101 D HA 0.322 4.962 4.640 -0.000 0.000 0.256 101 D C 0.570 176.865 176.300 -0.008 0.000 1.214 101 D CA 0.300 54.335 54.000 0.059 0.000 0.877 101 D CB 0.986 41.821 40.800 0.059 0.000 1.111 101 D HN 0.404 nan 8.370 nan 0.000 0.478 102 L N 2.385 123.587 121.223 -0.035 0.000 2.445 102 L HA 0.063 4.403 4.340 -0.000 0.000 0.207 102 L C 2.337 179.178 176.870 -0.048 0.000 1.053 102 L CA 0.505 55.283 54.840 -0.104 0.000 0.841 102 L CB -0.369 41.544 42.059 -0.243 0.000 1.074 102 L HN 0.488 nan 8.230 nan 0.000 0.479 103 T N -2.394 112.180 114.554 0.034 0.000 3.055 103 T HA 0.254 4.604 4.350 -0.000 0.000 0.265 103 T C 1.325 176.031 174.700 0.011 0.000 1.111 103 T CA 0.494 62.638 62.100 0.073 0.000 1.118 103 T CB -0.105 68.909 68.868 0.243 0.000 0.909 103 T HN 0.461 nan 8.240 nan 0.000 0.501 104 G N 2.866 111.684 108.800 0.030 0.000 2.547 104 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.271 104 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.271 104 G C 0.431 175.388 174.900 0.095 0.000 1.209 104 G CA 0.339 45.461 45.100 0.036 0.000 0.959 104 G HN 0.836 nan 8.290 nan 0.000 0.563 105 E N -0.234 120.017 120.200 0.085 0.000 2.444 105 E HA 0.418 4.768 4.350 -0.000 0.000 0.191 105 E C 0.957 177.554 176.600 -0.005 0.000 1.041 105 E CA -0.366 56.097 56.400 0.106 0.000 0.883 105 E CB 0.283 30.076 29.700 0.154 0.000 1.024 105 E HN 0.430 nan 8.360 nan 0.000 0.470 106 L N 3.087 124.335 121.223 0.041 0.000 2.328 106 L HA 0.254 4.594 4.340 -0.000 0.000 0.280 106 L C -0.397 176.571 176.870 0.163 0.000 1.111 106 L CA -0.717 54.175 54.840 0.085 0.000 0.909 106 L CB 0.748 42.865 42.059 0.098 0.000 1.277 106 L HN 0.137 nan 8.230 nan 0.000 0.433 107 V N 0.368 120.327 119.914 0.076 0.000 3.103 107 V HA 0.881 5.001 4.120 -0.000 0.000 0.318 107 V C 0.757 176.889 176.094 0.063 0.000 1.114 107 V CA 0.015 62.372 62.300 0.096 0.000 1.020 107 V CB 1.431 33.295 31.823 0.068 0.000 1.085 107 V HN 0.790 nan 8.190 nan 0.000 0.446 108 G N 0.052 108.883 108.800 0.051 0.000 2.147 108 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.244 108 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.244 108 G C 0.126 175.008 174.900 -0.030 0.000 1.005 108 G CA 0.128 45.237 45.100 0.014 0.000 0.713 108 G HN 1.143 nan 8.290 nan 0.000 0.515 109 C N -0.133 119.127 119.300 -0.067 0.000 2.349 109 C HA 0.821 5.281 4.460 -0.000 0.000 0.361 109 C C 1.009 175.855 174.990 -0.240 0.000 1.189 109 C CA -0.189 58.734 59.018 -0.158 0.000 2.155 109 C CB 1.882 29.474 27.740 -0.246 0.000 2.336 109 C HN 0.484 nan 8.230 nan 0.000 0.540 110 S N 1.724 117.287 115.700 -0.229 0.000 2.060 110 S HA 0.268 4.738 4.470 -0.000 0.000 0.156 110 S C -2.721 171.786 174.600 -0.154 0.000 1.690 110 S CA -0.412 57.670 58.200 -0.197 0.000 1.238 110 S CB 0.046 63.132 63.200 -0.189 0.000 1.150 110 S HN 0.588 nan 8.310 nan 0.000 0.437 111 P HA -0.058 nan 4.420 nan 0.000 0.260 111 P C 0.167 177.399 177.300 -0.114 0.000 1.172 111 P CA 0.115 62.982 63.100 -0.388 0.000 0.760 111 P CB 0.383 31.498 31.700 -0.975 0.000 0.773 112 V N 5.622 125.499 119.914 -0.061 0.000 2.599 112 V HA -0.042 4.078 4.120 -0.000 0.000 0.300 112 V C 1.159 177.241 176.094 -0.019 0.000 1.034 112 V CA 0.691 62.930 62.300 -0.102 0.000 1.115 112 V CB 0.930 32.578 31.823 -0.293 0.000 0.934 112 V HN 0.419 nan 8.190 nan 0.000 0.485 113 V N 6.149 126.070 119.914 0.011 0.000 3.431 113 V HA 0.699 4.819 4.120 -0.000 0.000 0.253 113 V C 0.648 176.749 176.094 0.011 0.000 1.184 113 V CA 1.103 63.412 62.300 0.015 0.000 1.104 113 V CB 0.305 32.127 31.823 -0.002 0.000 0.799 113 V HN 1.321 nan 8.190 nan 0.000 0.462 114 A N -0.313 122.533 122.820 0.043 0.000 2.515 114 A HA 0.683 5.003 4.320 -0.000 0.000 0.292 114 A C -1.219 176.445 177.584 0.133 0.000 1.065 114 A CA -0.389 51.683 52.037 0.058 0.000 0.641 114 A CB 1.148 20.156 19.000 0.014 0.000 1.306 114 A HN 0.224 nan 8.150 nan 0.000 0.441 115 E N -0.160 120.127 120.200 0.146 0.000 2.256 115 E HA 0.692 5.042 4.350 -0.000 0.000 0.268 115 E C -2.066 174.707 176.600 0.288 0.000 0.877 115 E CA -0.399 56.113 56.400 0.187 0.000 0.757 115 E CB 1.568 31.305 29.700 0.062 0.000 1.183 115 E HN 0.890 nan 8.360 nan 0.000 0.418 116 F N 2.350 122.399 119.950 0.166 0.000 2.641 116 F HA 0.466 4.993 4.527 -0.000 0.000 0.308 116 F C 0.573 176.457 175.800 0.141 0.000 1.105 116 F CA 0.261 58.327 58.000 0.110 0.000 0.964 116 F CB 1.953 40.972 39.000 0.032 0.000 1.294 116 F HN 0.606 nan 8.300 nan 0.000 0.442 117 G N 2.448 110.742 108.800 -0.843 0.000 2.309 117 G HA2 0.102 4.062 3.960 -0.000 0.000 0.286 117 G HA3 0.102 4.062 3.960 -0.000 0.000 0.286 117 G C 1.159 175.866 174.900 -0.322 0.000 1.002 117 G CA 1.240 45.990 45.100 -0.584 0.000 0.786 117 G HN 2.390 nan 8.290 nan 0.000 0.511 118 G N -2.149 106.479 108.800 -0.287 0.000 2.157 118 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.239 118 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.239 118 G C 0.022 174.591 174.900 -0.552 0.000 0.982 118 G CA 0.646 45.516 45.100 -0.383 0.000 0.650 118 G HN 1.315 nan 8.290 nan 0.000 0.527 119 H N -0.293 118.703 119.070 -0.122 0.000 2.637 119 H HA 0.500 5.056 4.556 -0.000 0.000 0.363 119 H C 0.189 175.436 175.328 -0.136 0.000 1.131 119 H CA -0.683 55.222 56.048 -0.240 0.000 1.183 119 H CB 1.299 30.687 29.762 -0.624 0.000 1.637 119 H HN 0.205 nan 8.280 nan 0.000 0.531 120 R N 1.924 122.375 120.500 -0.082 0.000 2.349 120 R HA 0.302 4.642 4.340 -0.000 0.000 0.299 120 R C -0.840 175.372 176.300 -0.147 0.000 1.027 120 R CA -0.412 55.606 56.100 -0.136 0.000 0.958 120 R CB 0.852 30.880 30.300 -0.454 0.000 1.047 120 R HN 0.462 nan 8.270 nan 0.000 0.468 121 Y N 0.304 120.640 120.300 0.061 0.000 2.446 121 Y HA 0.451 5.001 4.550 -0.000 0.000 0.338 121 Y C 0.436 176.423 175.900 0.146 0.000 1.055 121 Y CA -0.729 57.458 58.100 0.144 0.000 1.101 121 Y CB 1.954 40.465 38.460 0.084 0.000 1.221 121 Y HN 0.614 nan 8.280 nan 0.000 0.460 122 A N 1.567 124.581 122.820 0.324 0.000 2.302 122 A HA 0.612 4.932 4.320 -0.000 0.000 0.285 122 A C 0.071 177.711 177.584 0.093 0.000 1.105 122 A CA -0.449 51.721 52.037 0.220 0.000 0.816 122 A CB 0.177 19.248 19.000 0.119 0.000 1.067 122 A HN 0.775 nan 8.150 nan 0.000 0.489 123 S N 0.355 116.065 115.700 0.017 0.000 2.686 123 S HA 0.831 5.301 4.470 -0.000 0.000 0.270 123 S C 0.716 175.297 174.600 -0.032 0.000 1.194 123 S CA 0.157 58.345 58.200 -0.021 0.000 0.990 123 S CB 0.703 63.866 63.200 -0.063 0.000 1.029 123 S HN 2.691 nan 8.310 nan 0.000 0.560 124 G N 0.018 108.806 108.800 -0.019 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 -0.717 174.180 174.900 -0.005 0.000 1.270 124 G CA -0.207 44.885 45.100 -0.012 0.000 0.974 124 G HN 1.122 nan 8.290 nan 0.000 0.542 125 M N 0.290 119.885 119.600 -0.008 0.000 2.300 125 M HA 0.692 5.172 4.480 -0.000 0.000 0.348 125 M C -0.742 175.552 176.300 -0.011 0.000 1.151 125 M CA -0.833 54.462 55.300 -0.008 0.000 1.046 125 M CB 1.763 34.361 32.600 -0.004 0.000 1.647 125 M HN 0.608 nan 8.290 nan 0.000 0.451 126 V N 6.710 126.616 119.914 -0.014 0.000 2.407 126 V HA 0.447 4.567 4.120 -0.000 0.000 0.291 126 V C -0.290 175.794 176.094 -0.016 0.000 1.018 126 V CA -0.576 61.715 62.300 -0.015 0.000 0.842 126 V CB 1.407 33.217 31.823 -0.022 0.000 0.996 126 V HN 0.796 nan 8.190 nan 0.000 0.426 127 I N 4.940 125.509 120.570 -0.003 0.000 2.353 127 I HA 0.411 4.581 4.170 -0.000 0.000 0.293 127 I C -0.454 175.672 176.117 0.014 0.000 0.992 127 I CA -0.635 60.671 61.300 0.010 0.000 1.268 127 I CB 1.955 39.970 38.000 0.025 0.000 1.387 127 I HN 0.280 nan 8.210 nan 0.000 0.478 128 V N 5.964 125.885 119.914 0.011 0.000 2.334 128 V HA 0.477 4.597 4.120 -0.000 0.000 0.281 128 V C 0.073 176.228 176.094 0.101 0.000 1.016 128 V CA -0.089 62.226 62.300 0.026 0.000 0.832 128 V CB 1.293 33.063 31.823 -0.087 0.000 0.999 128 V HN 0.887 nan 8.190 nan 0.000 0.439 129 T N 2.810 117.465 114.554 0.169 0.000 2.598 129 T HA 0.889 5.239 4.350 -0.000 0.000 0.289 129 T C -0.280 174.524 174.700 0.173 0.000 1.056 129 T CA 0.371 62.566 62.100 0.158 0.000 1.088 129 T CB 1.629 70.553 68.868 0.092 0.000 1.519 129 T HN 1.645 nan 8.240 nan 0.000 0.488 130 G N 0.916 109.771 108.800 0.092 0.000 2.381 130 G HA2 0.262 4.222 3.960 -0.000 0.000 0.672 130 G HA3 0.262 4.222 3.960 -0.000 0.000 0.672 130 G C -1.581 173.328 174.900 0.015 0.000 1.324 130 G CA -0.242 44.879 45.100 0.035 0.000 0.975 130 G HN 0.674 nan 8.290 nan 0.000 0.593 131 K N -0.086 120.301 120.400 -0.022 0.000 2.259 131 K HA 0.764 5.084 4.320 -0.000 0.000 0.252 131 K C 0.422 176.990 176.600 -0.053 0.000 0.936 131 K CA 0.295 56.569 56.287 -0.022 0.000 0.810 131 K CB 1.688 34.178 32.500 -0.018 0.000 1.143 131 K HN 2.384 nan 8.250 nan 0.000 0.427 132 G N 1.799 110.574 108.800 -0.041 0.000 2.357 132 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.289 132 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.289 132 G C -0.450 174.429 174.900 -0.036 0.000 1.302 132 G CA -0.720 44.344 45.100 -0.060 0.000 0.936 132 G HN 0.566 nan 8.290 nan 0.000 0.513 133 N N -0.015 118.660 118.700 -0.040 0.000 2.300 133 N HA 0.030 4.770 4.740 -0.000 0.000 0.179 133 N C 1.235 176.770 175.510 0.041 0.000 1.016 133 N CA 1.028 54.078 53.050 0.001 0.000 0.876 133 N CB -0.115 38.373 38.487 0.002 0.000 0.979 133 N HN 0.460 nan 8.380 nan 0.000 0.432 134 S N 0.772 116.466 115.700 -0.010 0.000 2.555 134 S HA 0.187 4.657 4.470 -0.000 0.000 0.293 134 S C 0.840 175.613 174.600 0.289 0.000 1.248 134 S CA -0.426 57.836 58.200 0.103 0.000 1.096 134 S CB 0.386 63.436 63.200 -0.251 0.000 0.881 134 S HN 0.287 nan 8.310 nan 0.000 0.498 135 G N 2.774 111.797 108.800 0.371 0.000 2.380 135 G HA2 0.256 4.216 3.960 -0.000 0.000 0.262 135 G HA3 0.256 4.216 3.960 -0.000 0.000 0.262 135 G C 0.526 175.639 174.900 0.355 0.000 1.243 135 G CA -0.603 44.688 45.100 0.318 0.000 0.865 135 G HN 0.601 nan 8.290 nan 0.000 0.513 136 K N 1.219 121.778 120.400 0.265 0.000 2.103 136 K HA -0.008 4.312 4.320 -0.000 0.000 0.204 136 K C 2.758 179.383 176.600 0.041 0.000 1.052 136 K CA 1.349 57.722 56.287 0.144 0.000 0.945 136 K CB -0.271 32.310 32.500 0.135 0.000 0.722 136 K HN 0.473 nan 8.250 nan 0.000 0.443 137 T N 1.462 116.079 114.554 0.105 0.000 2.684 137 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 137 T C -1.036 173.769 174.700 0.175 0.000 1.036 137 T CA 1.467 63.651 62.100 0.140 0.000 1.148 137 T CB -0.861 68.116 68.868 0.181 0.000 0.863 137 T HN 0.126 nan 8.240 nan 0.000 0.436 138 P HA -0.001 nan 4.420 nan 0.000 0.218 138 P C 1.657 178.947 177.300 -0.016 0.000 1.149 138 P CA 0.468 63.660 63.100 0.153 0.000 0.817 138 P CB -0.112 31.757 31.700 0.283 0.000 0.785 139 L N 0.392 121.527 121.223 -0.147 0.000 2.056 139 L HA -0.084 4.256 4.340 -0.000 0.000 0.207 139 L C 2.088 178.734 176.870 -0.372 0.000 1.078 139 L CA 2.068 56.665 54.840 -0.405 0.000 0.749 139 L CB -1.200 40.345 42.059 -0.857 0.000 0.901 139 L HN -0.054 nan 8.230 nan 0.000 0.433 140 V N -2.801 116.934 119.914 -0.298 0.000 2.427 140 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 140 V C 2.531 178.371 176.094 -0.422 0.000 1.051 140 V CA 1.415 63.508 62.300 -0.344 0.000 1.048 140 V CB -1.196 30.447 31.823 -0.299 0.000 0.666 140 V HN 0.440 nan 8.190 nan 0.000 0.456 141 H N 0.993 119.922 119.070 -0.236 0.000 2.389 141 H HA 0.125 4.681 4.556 -0.000 0.000 0.299 141 H C 2.521 177.615 175.328 -0.391 0.000 1.081 141 H CA 1.886 57.766 56.048 -0.280 0.000 1.345 141 H CB -0.195 29.537 29.762 -0.050 0.000 1.393 141 H HN 0.583 nan 8.280 nan 0.000 0.520 142 A N 0.957 123.662 122.820 -0.191 0.000 1.930 142 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 142 A C 2.448 179.794 177.584 -0.396 0.000 1.175 142 A CA 1.001 52.892 52.037 -0.244 0.000 0.627 142 A CB -0.608 18.264 19.000 -0.214 0.000 0.815 142 A HN 0.257 nan 8.150 nan 0.000 0.443 143 L N 0.022 120.979 121.223 -0.443 0.000 2.141 143 L HA 0.046 4.386 4.340 -0.000 0.000 0.209 143 L C 2.378 178.902 176.870 -0.577 0.000 1.094 143 L CA 1.943 56.476 54.840 -0.512 0.000 0.763 143 L CB -0.997 40.794 42.059 -0.448 0.000 0.908 143 L HN 0.310 nan 8.230 nan 0.000 0.437 144 G N -1.254 107.137 108.800 -0.682 0.000 2.421 144 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.216 144 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.216 144 G C 1.509 175.957 174.900 -0.753 0.000 1.171 144 G CA 0.634 45.208 45.100 -0.876 0.000 0.775 144 G HN 0.397 nan 8.290 nan 0.000 0.543 145 E N 1.145 120.925 120.200 -0.701 0.000 2.077 145 E HA -0.070 4.280 4.350 -0.000 0.000 0.193 145 E C 2.817 179.234 176.600 -0.304 0.000 0.989 145 E CA 1.199 57.454 56.400 -0.243 0.000 0.800 145 E CB -0.369 29.278 29.700 -0.088 0.000 0.746 145 E HN 0.273 nan 8.360 nan 0.000 0.452 146 A N 1.138 123.640 122.820 -0.530 0.000 1.898 146 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 146 A C 2.441 179.631 177.584 -0.656 0.000 1.181 146 A CA 1.146 52.667 52.037 -0.860 0.000 0.620 146 A CB -0.590 17.407 19.000 -1.672 0.000 0.819 146 A HN 0.298 nan 8.150 nan 0.000 0.442 147 L N -0.921 119.976 121.223 -0.545 0.000 2.240 147 L HA -0.018 4.322 4.340 -0.000 0.000 0.211 147 L C 2.746 179.489 176.870 -0.211 0.000 1.106 147 L CA 0.727 55.352 54.840 -0.358 0.000 0.793 147 L CB -0.760 41.079 42.059 -0.367 0.000 0.927 147 L HN 0.490 nan 8.230 nan 0.000 0.446 148 G N -0.293 108.394 108.800 -0.190 0.000 2.418 148 G HA2 0.056 4.016 3.960 -0.000 0.000 0.217 148 G HA3 0.056 4.016 3.960 -0.000 0.000 0.217 148 G C 1.264 176.130 174.900 -0.057 0.000 1.158 148 G CA 0.916 45.967 45.100 -0.082 0.000 0.771 148 G HN 0.526 nan 8.290 nan 0.000 0.545 149 G N 0.426 109.186 108.800 -0.066 0.000 2.675 149 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.312 149 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.312 149 G C 1.217 176.121 174.900 0.007 0.000 1.186 149 G CA 0.965 46.055 45.100 -0.016 0.000 0.965 149 G HN 0.537 nan 8.290 nan 0.000 0.548 150 K N 1.452 121.860 120.400 0.014 0.000 2.365 150 K HA 0.144 4.464 4.320 -0.000 0.000 0.197 150 K C 0.015 176.626 176.600 0.017 0.000 1.042 150 K CA 0.811 57.110 56.287 0.020 0.000 0.987 150 K CB 0.059 32.574 32.500 0.024 0.000 0.779 150 K HN 0.454 nan 8.250 nan 0.000 0.484 151 D N 1.121 121.529 120.400 0.012 0.000 2.229 151 D HA 0.172 4.812 4.640 -0.000 0.000 0.249 151 D C -0.211 176.096 176.300 0.012 0.000 1.027 151 D CA -0.297 53.712 54.000 0.015 0.000 0.923 151 D CB 1.243 42.051 40.800 0.013 0.000 1.174 151 D HN -0.158 nan 8.370 nan 0.000 0.443 152 K N 0.352 120.747 120.400 -0.007 0.000 2.126 152 K HA 0.256 4.576 4.320 -0.000 0.000 0.257 152 K C -0.388 176.177 176.600 -0.058 0.000 1.007 152 K CA -0.545 55.706 56.287 -0.060 0.000 0.928 152 K CB 0.655 33.072 32.500 -0.139 0.000 1.013 152 K HN 0.436 nan 8.250 nan 0.000 0.473 153 Y N -1.375 118.842 120.300 -0.139 0.000 2.420 153 Y HA 0.641 5.191 4.550 -0.000 0.000 0.334 153 Y C -0.559 175.206 175.900 -0.226 0.000 1.094 153 Y CA -1.449 56.546 58.100 -0.175 0.000 1.126 153 Y CB 1.003 39.372 38.460 -0.151 0.000 1.217 153 Y HN 0.481 nan 8.280 nan 0.000 0.462 154 A N 2.070 124.782 122.820 -0.180 0.000 2.309 154 A HA 0.654 4.974 4.320 -0.000 0.000 0.298 154 A C -0.483 177.074 177.584 -0.046 0.000 1.165 154 A CA -0.573 51.302 52.037 -0.270 0.000 0.821 154 A CB 0.194 18.989 19.000 -0.340 0.000 1.102 154 A HN 0.813 nan 8.150 nan 0.000 0.500 155 T N 2.134 116.647 114.554 -0.069 0.000 2.786 155 T HA 0.471 4.821 4.350 -0.000 0.000 0.283 155 T C -0.555 174.144 174.700 -0.001 0.000 0.992 155 T CA -0.262 61.854 62.100 0.026 0.000 0.954 155 T CB 1.054 69.981 68.868 0.099 0.000 0.934 155 T HN 0.394 nan 8.240 nan 0.000 0.440 156 V N 5.128 125.058 119.914 0.027 0.000 2.370 156 V HA 0.447 4.567 4.120 -0.000 0.000 0.279 156 V C 0.331 176.487 176.094 0.104 0.000 1.029 156 V CA -0.772 61.563 62.300 0.058 0.000 0.870 156 V CB 1.073 32.943 31.823 0.078 0.000 0.984 156 V HN 0.698 nan 8.190 nan 0.000 0.451 157 R N 4.029 124.545 120.500 0.027 0.000 2.460 157 R HA 0.688 5.028 4.340 -0.000 0.000 0.303 157 R C -1.330 175.053 176.300 0.138 0.000 0.968 157 R CA -0.490 55.557 56.100 -0.088 0.000 0.889 157 R CB 1.939 31.835 30.300 -0.674 0.000 1.123 157 R HN 0.592 nan 8.270 nan 0.000 0.455 158 F N -0.022 119.978 119.950 0.082 0.000 2.635 158 F HA 0.359 4.886 4.527 -0.000 0.000 0.314 158 F C 0.403 176.258 175.800 0.092 0.000 1.119 158 F CA -0.153 57.850 58.000 0.005 0.000 1.000 158 F CB 1.928 40.627 39.000 -0.502 0.000 1.278 158 F HN 0.708 nan 8.300 nan 0.000 0.446 159 G N 2.994 111.362 108.800 -0.720 0.000 2.225 159 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.267 159 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.267 159 G C -0.341 174.345 174.900 -0.357 0.000 1.024 159 G CA 0.611 45.291 45.100 -0.699 0.000 0.784 159 G HN 0.732 nan 8.290 nan 0.000 0.507 160 E N -0.015 119.977 120.200 -0.347 0.000 2.207 160 E HA 0.578 4.928 4.350 -0.000 0.000 0.270 160 E C -1.906 174.414 176.600 -0.467 0.000 0.927 160 E CA -2.346 53.732 56.400 -0.536 0.000 0.799 160 E CB 1.628 30.747 29.700 -0.969 0.000 1.172 160 E HN 0.017 nan 8.360 nan 0.000 0.404 161 P HA 0.132 nan 4.420 nan 0.000 0.218 161 P C -0.978 176.211 177.300 -0.186 0.000 1.793 161 P CA -0.058 62.925 63.100 -0.195 0.000 0.941 161 P CB -0.084 31.535 31.700 -0.135 0.000 1.919 162 L N 0.326 121.399 121.223 -0.251 0.000 2.301 162 L HA 0.395 4.735 4.340 -0.000 0.000 0.264 162 L C 0.894 177.806 176.870 0.071 0.000 1.016 162 L CA -1.123 53.646 54.840 -0.119 0.000 0.821 162 L CB 1.474 43.414 42.059 -0.197 0.000 1.346 162 L HN 0.050 nan 8.230 nan 0.000 0.429 163 S N -0.521 115.239 115.700 0.100 0.000 2.560 163 S HA 0.394 4.864 4.470 -0.000 0.000 0.284 163 S C 1.035 175.743 174.600 0.180 0.000 1.327 163 S CA 0.201 58.469 58.200 0.113 0.000 1.055 163 S CB 0.558 63.798 63.200 0.067 0.000 0.868 163 S HN 1.440 nan 8.310 nan 0.000 0.506 164 G N 1.143 110.018 108.800 0.124 0.000 2.166 164 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.260 164 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.260 164 G C -0.187 174.761 174.900 0.080 0.000 0.986 164 G CA 0.502 45.652 45.100 0.083 0.000 0.683 164 G HN 0.841 nan 8.290 nan 0.000 0.527 165 Y N 0.694 121.006 120.300 0.020 0.000 2.336 165 Y HA 0.414 4.964 4.550 -0.000 0.000 0.335 165 Y C 0.838 176.760 175.900 0.037 0.000 1.046 165 Y CA -0.314 57.801 58.100 0.025 0.000 1.198 165 Y CB 0.849 39.302 38.460 -0.011 0.000 1.182 165 Y HN 0.301 nan 8.280 nan 0.000 0.502 166 N N 1.016 119.811 118.700 0.159 0.000 2.530 166 N HA 0.074 4.814 4.740 -0.000 0.000 0.273 166 N C 0.312 175.962 175.510 0.233 0.000 1.173 166 N CA 0.254 53.421 53.050 0.195 0.000 0.967 166 N CB 0.844 39.461 38.487 0.216 0.000 1.109 166 N HN 0.667 nan 8.380 nan 0.000 0.453 167 T N -1.575 113.089 114.554 0.182 0.000 3.170 167 T HA 0.160 4.510 4.350 -0.000 0.000 0.288 167 T C -0.329 174.545 174.700 0.290 0.000 0.992 167 T CA -0.569 61.562 62.100 0.052 0.000 0.909 167 T CB -0.232 68.609 68.868 -0.046 0.000 1.133 167 T HN 0.448 nan 8.240 nan 0.000 0.530 168 D N 0.747 121.382 120.400 0.392 0.000 2.329 168 D HA 0.248 4.888 4.640 -0.000 0.000 0.232 168 D C 0.426 176.993 176.300 0.445 0.000 1.088 168 D CA -0.855 53.363 54.000 0.363 0.000 0.835 168 D CB 1.037 41.973 40.800 0.228 0.000 1.078 168 D HN 0.065 nan 8.370 nan 0.000 0.495 169 F N 4.784 124.923 119.950 0.314 0.000 2.154 169 F HA -0.247 4.280 4.527 -0.000 0.000 0.301 169 F C 1.628 177.505 175.800 0.128 0.000 1.087 169 F CA 1.445 59.544 58.000 0.165 0.000 1.274 169 F CB 0.127 39.236 39.000 0.182 0.000 1.009 169 F HN 0.374 nan 8.300 nan 0.000 0.485 170 N N 0.007 118.854 118.700 0.244 0.000 2.309 170 N HA -0.119 4.621 4.740 -0.000 0.000 0.182 170 N C 1.992 177.518 175.510 0.027 0.000 1.018 170 N CA 1.366 54.491 53.050 0.126 0.000 0.876 170 N CB -0.522 38.080 38.487 0.192 0.000 0.972 170 N HN 0.248 nan 8.380 nan 0.000 0.434 171 V N 0.786 120.739 119.914 0.064 0.000 2.453 171 V HA -0.139 3.981 4.120 -0.000 0.000 0.247 171 V C 1.938 178.025 176.094 -0.011 0.000 1.048 171 V CA 0.843 63.173 62.300 0.050 0.000 1.049 171 V CB -0.603 31.282 31.823 0.103 0.000 0.672 171 V HN 0.122 nan 8.190 nan 0.000 0.457 172 F N 1.895 121.663 119.950 -0.303 0.000 2.069 172 F HA -0.214 4.313 4.527 -0.000 0.000 0.298 172 F C 2.369 177.875 175.800 -0.490 0.000 1.113 172 F CA 2.280 59.963 58.000 -0.528 0.000 1.214 172 F CB -0.704 37.605 39.000 -1.152 0.000 0.978 172 F HN 0.116 nan 8.300 nan 0.000 0.474 173 V N -1.708 117.796 119.914 -0.683 0.000 2.594 173 V HA -0.217 3.903 4.120 -0.000 0.000 0.253 173 V C 2.201 178.072 176.094 -0.372 0.000 1.069 173 V CA 2.242 64.165 62.300 -0.629 0.000 1.082 173 V CB -0.970 30.598 31.823 -0.426 0.000 0.680 173 V HN 0.466 nan 8.190 nan 0.000 0.469 174 D N 0.677 120.954 120.400 -0.206 0.000 2.097 174 D HA -0.209 4.431 4.640 -0.000 0.000 0.197 174 D C 1.773 177.940 176.300 -0.221 0.000 0.984 174 D CA 1.818 55.771 54.000 -0.078 0.000 0.826 174 D CB -0.048 40.778 40.800 0.044 0.000 0.973 174 D HN 0.499 nan 8.370 nan 0.000 0.460 175 D N 0.497 120.771 120.400 -0.209 0.000 2.117 175 D HA -0.113 4.527 4.640 -0.000 0.000 0.197 175 D C 2.304 178.440 176.300 -0.273 0.000 0.987 175 D CA 0.506 54.393 54.000 -0.188 0.000 0.829 175 D CB -0.281 40.453 40.800 -0.111 0.000 0.961 175 D HN 0.388 nan 8.370 nan 0.000 0.460 176 I N 1.123 121.437 120.570 -0.427 0.000 2.179 176 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 176 I C 2.510 178.408 176.117 -0.365 0.000 1.088 176 I CA 1.002 62.045 61.300 -0.427 0.000 1.357 176 I CB -0.260 37.364 38.000 -0.626 0.000 1.051 176 I HN -0.076 nan 8.210 nan 0.000 0.409 177 A N 0.993 123.530 122.820 -0.471 0.000 1.883 177 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 177 A C 2.445 179.717 177.584 -0.520 0.000 1.186 177 A CA 2.028 53.709 52.037 -0.593 0.000 0.624 177 A CB -0.725 17.661 19.000 -1.024 0.000 0.822 177 A HN 0.387 nan 8.150 nan 0.000 0.444 178 R N -0.313 119.888 120.500 -0.498 0.000 2.091 178 R HA -0.110 4.230 4.340 -0.000 0.000 0.238 178 R C 2.255 178.481 176.300 -0.123 0.000 1.136 178 R CA 1.622 57.545 56.100 -0.294 0.000 0.959 178 R CB -0.475 29.705 30.300 -0.199 0.000 0.856 178 R HN 0.416 nan 8.270 nan 0.000 0.437 179 A N 1.009 123.778 122.820 -0.086 0.000 1.883 179 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 179 A C 2.238 179.873 177.584 0.084 0.000 1.186 179 A CA 1.757 53.827 52.037 0.055 0.000 0.624 179 A CB -0.462 18.538 19.000 -0.001 0.000 0.822 179 A HN 0.408 nan 8.150 nan 0.000 0.444 180 M N -0.931 118.684 119.600 0.025 0.000 2.319 180 M HA 0.018 4.498 4.480 -0.000 0.000 0.265 180 M C 1.890 178.332 176.300 0.237 0.000 1.068 180 M CA 0.904 56.290 55.300 0.143 0.000 1.118 180 M CB -0.319 32.353 32.600 0.119 0.000 1.395 180 M HN 0.351 nan 8.290 nan 0.000 0.435 181 L N -0.527 120.767 121.223 0.118 0.000 2.240 181 L HA -0.145 4.195 4.340 -0.000 0.000 0.211 181 L C 1.963 178.857 176.870 0.040 0.000 1.106 181 L CA 1.130 56.049 54.840 0.132 0.000 0.793 181 L CB -0.103 41.969 42.059 0.022 0.000 0.927 181 L HN 0.366 nan 8.230 nan 0.000 0.446 182 Q N -2.148 117.627 119.800 -0.041 0.000 2.246 182 Q HA 0.195 4.535 4.340 -0.000 0.000 0.222 182 Q C -0.380 175.340 176.000 -0.466 0.000 0.851 182 Q CA 0.050 55.694 55.803 -0.265 0.000 0.945 182 Q CB 1.053 29.529 28.738 -0.438 0.000 1.122 182 Q HN 0.411 nan 8.270 nan 0.000 0.508 183 H N -1.129 118.068 119.070 0.211 0.000 2.895 183 H HA 0.303 4.859 4.556 -0.000 0.000 0.373 183 H C -0.005 175.253 175.328 -0.117 0.000 1.174 183 H CA -0.536 55.569 56.048 0.096 0.000 1.144 183 H CB 1.808 31.572 29.762 0.003 0.000 1.793 183 H HN -0.078 nan 8.280 nan 0.000 0.551 184 R N 0.827 121.044 120.500 -0.473 0.000 2.127 184 R HA 0.143 4.483 4.340 -0.000 0.000 0.217 184 R C -0.275 175.815 176.300 -0.350 0.000 1.074 184 R CA 0.581 56.105 56.100 -0.960 0.000 0.991 184 R CB 0.537 30.102 30.300 -1.225 0.000 0.895 184 R HN 0.222 nan 8.270 nan 0.000 0.450 185 V N 2.386 122.193 119.914 -0.178 0.000 2.407 185 V HA 0.385 4.505 4.120 -0.000 0.000 0.291 185 V C -0.515 175.561 176.094 -0.030 0.000 1.018 185 V CA -0.583 61.653 62.300 -0.106 0.000 0.842 185 V CB 1.677 33.437 31.823 -0.105 0.000 0.996 185 V HN 0.099 nan 8.190 nan 0.000 0.426 186 I N 4.721 125.268 120.570 -0.039 0.000 2.569 186 I HA 0.612 4.782 4.170 -0.000 0.000 0.296 186 I C -0.737 175.354 176.117 -0.044 0.000 1.028 186 I CA -1.028 60.264 61.300 -0.014 0.000 1.082 186 I CB 2.430 40.425 38.000 -0.008 0.000 1.264 186 I HN 0.235 nan 8.210 nan 0.000 0.429 187 V N 6.638 126.540 119.914 -0.020 0.000 2.448 187 V HA 0.473 4.593 4.120 -0.000 0.000 0.295 187 V C -0.215 175.864 176.094 -0.025 0.000 1.025 187 V CA -0.442 61.808 62.300 -0.082 0.000 0.859 187 V CB 2.097 33.817 31.823 -0.172 0.000 0.988 187 V HN 0.467 nan 8.190 nan 0.000 0.431 188 I N 3.889 124.457 120.570 -0.002 0.000 2.355 188 I HA 0.351 4.521 4.170 -0.000 0.000 0.288 188 I C -0.661 175.515 176.117 0.098 0.000 0.999 188 I CA -0.353 61.008 61.300 0.102 0.000 1.163 188 I CB 1.644 39.746 38.000 0.171 0.000 1.316 188 I HN 0.513 nan 8.210 nan 0.000 0.454 189 D N 5.934 126.415 120.400 0.134 0.000 2.396 189 D HA 0.251 4.891 4.640 -0.000 0.000 0.225 189 D C -0.282 176.139 176.300 0.203 0.000 1.121 189 D CA 0.520 54.610 54.000 0.150 0.000 0.853 189 D CB 0.826 41.751 40.800 0.208 0.000 1.043 189 D HN 0.514 nan 8.370 nan 0.000 0.500 190 S N 3.348 119.134 115.700 0.144 0.000 2.972 190 S HA -0.152 4.318 4.470 -0.000 0.000 0.824 190 S C -0.174 174.516 174.600 0.149 0.000 0.724 190 S CA -0.497 57.772 58.200 0.114 0.000 1.535 190 S CB -1.069 62.171 63.200 0.067 0.000 1.078 190 S HN 0.584 nan 8.310 nan 0.000 0.653 191 L N 4.201 125.510 121.223 0.144 0.000 2.998 191 L HA 0.243 4.583 4.340 -0.000 0.000 0.234 191 L C 1.177 178.143 176.870 0.160 0.000 1.350 191 L CA -0.150 54.803 54.840 0.187 0.000 1.202 191 L CB -0.155 42.005 42.059 0.169 0.000 1.583 191 L HN 0.533 nan 8.230 nan 0.000 0.456 192 K N 0.103 120.574 120.400 0.118 0.000 2.132 192 K HA 0.077 4.397 4.320 -0.000 0.000 0.240 192 K C 0.850 177.533 176.600 0.139 0.000 1.036 192 K CA -0.253 56.067 56.287 0.054 0.000 0.888 192 K CB 0.502 32.949 32.500 -0.089 0.000 1.071 192 K HN 0.279 nan 8.250 nan 0.000 0.502 193 N N -1.427 117.320 118.700 0.080 0.000 2.782 193 N HA -0.274 4.466 4.740 -0.000 0.000 0.218 193 N C 0.156 175.747 175.510 0.136 0.000 0.208 193 N CA 1.653 54.771 53.050 0.113 0.000 3.966 193 N CB -1.345 37.261 38.487 0.200 0.000 0.926 193 N HN 0.394 nan 8.380 nan 0.000 0.246 194 V N 3.572 123.617 119.914 0.218 0.000 2.655 194 V HA 0.298 4.418 4.120 -0.000 0.000 0.300 194 V C 1.225 177.406 176.094 0.145 0.000 1.044 194 V CA 0.304 62.724 62.300 0.199 0.000 1.095 194 V CB -0.630 31.372 31.823 0.299 0.000 0.952 194 V HN 0.351 nan 8.190 nan 0.000 0.485 208 S N 5.266 120.923 115.700 -0.072 0.000 2.593 208 S HA 0.375 4.845 4.470 -0.000 0.000 0.269 208 S C 1.146 175.711 174.600 -0.058 0.000 1.334 208 S CA -0.291 57.846 58.200 -0.105 0.000 1.015 208 S CB 1.366 64.438 63.200 -0.213 0.000 0.912 208 S HN 0.679 nan 8.310 nan 0.000 0.541 209 R N 1.372 121.851 120.500 -0.036 0.000 2.096 209 R HA -0.053 4.287 4.340 -0.000 0.000 0.235 209 R C 2.515 178.868 176.300 0.087 0.000 1.127 209 R CA 1.392 57.518 56.100 0.044 0.000 0.968 209 R CB -1.138 29.178 30.300 0.026 0.000 0.861 209 R HN 0.879 nan 8.270 nan 0.000 0.440 210 G N 0.773 109.563 108.800 -0.016 0.000 2.421 210 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.216 210 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.216 210 G C 1.549 176.493 174.900 0.073 0.000 1.171 210 G CA 0.783 45.915 45.100 0.054 0.000 0.775 210 G HN 0.410 nan 8.290 nan 0.000 0.543 211 A N 0.138 122.808 122.820 -0.249 0.000 1.933 211 A HA 0.072 4.392 4.320 -0.000 0.000 0.218 211 A C 2.164 179.842 177.584 0.157 0.000 1.175 211 A CA 1.539 53.565 52.037 -0.019 0.000 0.628 211 A CB -0.497 18.428 19.000 -0.125 0.000 0.814 211 A HN 0.393 nan 8.150 nan 0.000 0.444 212 F N 1.075 121.031 119.950 0.010 0.000 2.206 212 F HA -0.107 4.420 4.527 -0.000 0.000 0.298 212 F C 1.695 177.530 175.800 0.058 0.000 1.090 212 F CA 1.757 59.777 58.000 0.033 0.000 1.323 212 F CB -0.082 38.924 39.000 0.010 0.000 1.028 212 F HN 0.220 nan 8.300 nan 0.000 0.492 213 D N 0.428 120.888 120.400 0.100 0.000 2.117 213 D HA -0.176 4.464 4.640 -0.000 0.000 0.198 213 D C 2.552 178.841 176.300 -0.018 0.000 0.982 213 D CA 0.901 54.916 54.000 0.025 0.000 0.828 213 D CB -0.611 40.259 40.800 0.116 0.000 0.967 213 D HN 0.249 nan 8.370 nan 0.000 0.464 214 L N 0.863 122.132 121.223 0.077 0.000 1.989 214 L HA -0.165 4.175 4.340 -0.000 0.000 0.211 214 L C 2.323 179.192 176.870 -0.000 0.000 1.071 214 L CA 1.302 56.184 54.840 0.071 0.000 0.749 214 L CB -0.674 41.522 42.059 0.229 0.000 0.890 214 L HN 0.082 nan 8.230 nan 0.000 0.431 215 L N 0.344 121.556 121.223 -0.018 0.000 2.079 215 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 215 L C 2.603 179.396 176.870 -0.129 0.000 1.081 215 L CA 2.340 57.144 54.840 -0.060 0.000 0.752 215 L CB -0.621 41.394 42.059 -0.074 0.000 0.896 215 L HN 0.494 nan 8.230 nan 0.000 0.433 216 S N -2.951 112.612 115.700 -0.228 0.000 2.575 216 S HA 0.083 4.553 4.470 -0.000 0.000 0.215 216 S C 1.128 175.666 174.600 -0.104 0.000 0.966 216 S CA 0.268 58.345 58.200 -0.205 0.000 0.911 216 S CB -0.172 62.821 63.200 -0.346 0.000 0.780 216 S HN 0.470 nan 8.310 nan 0.000 0.514 217 D N 1.251 121.606 120.400 -0.076 0.000 2.597 217 D HA 0.275 4.915 4.640 -0.000 0.000 0.261 217 D C 1.675 177.956 176.300 -0.032 0.000 1.023 217 D CA 0.007 53.983 54.000 -0.040 0.000 0.927 217 D CB -0.330 40.446 40.800 -0.040 0.000 1.168 217 D HN 0.310 nan 8.370 nan 0.000 0.491 218 I N 1.553 122.097 120.570 -0.043 0.000 2.185 218 I HA -0.255 3.915 4.170 -0.000 0.000 0.246 218 I C 2.110 178.225 176.117 -0.004 0.000 1.088 218 I CA 1.782 63.058 61.300 -0.039 0.000 1.347 218 I CB -0.057 37.915 38.000 -0.048 0.000 1.041 218 I HN 0.026 nan 8.210 nan 0.000 0.415 219 G N -0.216 108.583 108.800 -0.002 0.000 2.421 219 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.216 219 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.216 219 G C 1.725 176.645 174.900 0.033 0.000 1.171 219 G CA 0.747 45.852 45.100 0.008 0.000 0.775 219 G HN 0.572 nan 8.290 nan 0.000 0.543 220 A N 0.463 123.309 122.820 0.044 0.000 1.930 220 A HA 0.073 4.393 4.320 -0.000 0.000 0.217 220 A C 2.474 180.162 177.584 0.172 0.000 1.175 220 A CA 1.756 53.844 52.037 0.085 0.000 0.627 220 A CB -0.343 18.706 19.000 0.081 0.000 0.815 220 A HN 0.388 nan 8.150 nan 0.000 0.443 221 M N -0.451 119.249 119.600 0.166 0.000 2.067 221 M HA -0.168 4.312 4.480 -0.000 0.000 0.260 221 M C 2.570 179.139 176.300 0.449 0.000 1.069 221 M CA 1.639 57.124 55.300 0.309 0.000 1.117 221 M CB -0.457 32.143 32.600 0.001 0.000 1.334 221 M HN 0.465 nan 8.290 nan 0.000 0.407 222 A N 0.314 123.267 122.820 0.222 0.000 1.877 222 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 222 A C 2.365 180.028 177.584 0.131 0.000 1.186 222 A CA 1.986 54.133 52.037 0.183 0.000 0.620 222 A CB -1.045 18.006 19.000 0.084 0.000 0.822 222 A HN 0.514 nan 8.150 nan 0.000 0.443 223 A N -0.726 122.133 122.820 0.064 0.000 1.972 223 A HA -0.047 4.273 4.320 -0.000 0.000 0.219 223 A C 2.412 179.951 177.584 -0.076 0.000 1.169 223 A CA 2.004 54.007 52.037 -0.057 0.000 0.635 223 A CB -0.746 18.210 19.000 -0.074 0.000 0.810 223 A HN 0.446 nan 8.150 nan 0.000 0.446 224 S N -0.860 114.903 115.700 0.104 0.000 2.383 224 S HA -0.122 4.348 4.470 -0.000 0.000 0.227 224 S C 2.095 176.793 174.600 0.163 0.000 1.026 224 S CA 1.561 59.859 58.200 0.163 0.000 0.981 224 S CB -0.236 63.083 63.200 0.197 0.000 0.818 224 S HN 0.648 nan 8.310 nan 0.000 0.472 225 R N 0.887 121.446 120.500 0.099 0.000 2.093 225 R HA 0.090 4.430 4.340 -0.000 0.000 0.224 225 R C 1.345 177.832 176.300 0.312 0.000 1.101 225 R CA 1.459 57.596 56.100 0.062 0.000 0.979 225 R CB -0.473 29.947 30.300 0.200 0.000 0.877 225 R HN 0.407 nan 8.270 nan 0.000 0.441 226 G N -1.062 107.866 108.800 0.214 0.000 2.144 226 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 226 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 226 G C 0.240 175.282 174.900 0.237 0.000 0.988 226 G CA 0.085 45.299 45.100 0.190 0.000 0.659 226 G HN 0.599 nan 8.290 nan 0.000 0.522 227 C N -0.873 118.559 119.300 0.220 0.000 2.345 227 C HA 0.918 5.378 4.460 -0.000 0.000 0.370 227 C C 0.718 175.719 174.990 0.019 0.000 1.209 227 C CA -0.924 58.139 59.018 0.076 0.000 2.133 227 C CB 1.771 29.598 27.740 0.145 0.000 2.293 227 C HN 1.020 nan 8.230 nan 0.000 0.544 228 V N 1.886 121.778 119.914 -0.037 0.000 2.495 228 V HA 0.662 4.782 4.120 -0.000 0.000 0.298 228 V C -0.654 175.415 176.094 -0.041 0.000 1.031 228 V CA -0.236 62.044 62.300 -0.035 0.000 0.871 228 V CB 1.774 33.566 31.823 -0.053 0.000 0.988 228 V HN 0.906 nan 8.190 nan 0.000 0.432 229 V N 8.371 128.267 119.914 -0.029 0.000 2.347 229 V HA 0.487 4.607 4.120 -0.000 0.000 0.280 229 V C -0.021 176.045 176.094 -0.047 0.000 1.021 229 V CA -0.338 61.942 62.300 -0.034 0.000 0.847 229 V CB 1.410 33.221 31.823 -0.021 0.000 0.990 229 V HN 0.720 nan 8.190 nan 0.000 0.444 230 I N 4.929 125.453 120.570 -0.077 0.000 2.306 230 I HA 0.634 4.804 4.170 -0.000 0.000 0.288 230 I C 0.463 176.534 176.117 -0.077 0.000 1.036 230 I CA -0.132 61.108 61.300 -0.101 0.000 1.221 230 I CB 1.197 39.089 38.000 -0.180 0.000 1.385 230 I HN 0.638 nan 8.210 nan 0.000 0.472 231 A N 4.854 127.653 122.820 -0.035 0.000 2.318 231 A HA 0.705 5.025 4.320 -0.000 0.000 0.324 231 A C 0.101 177.690 177.584 0.008 0.000 1.170 231 A CA -0.552 51.489 52.037 0.008 0.000 0.810 231 A CB 1.023 20.056 19.000 0.056 0.000 1.198 231 A HN 0.678 nan 8.150 nan 0.000 0.484 232 S N 1.475 117.186 115.700 0.019 0.000 2.562 232 S HA 0.633 5.103 4.470 -0.000 0.000 0.275 232 S C -0.599 174.038 174.600 0.062 0.000 1.281 232 S CA -0.467 57.752 58.200 0.030 0.000 1.045 232 S CB 1.125 64.343 63.200 0.030 0.000 0.962 232 S HN 1.326 nan 8.310 nan 0.000 0.503 233 L N 2.538 123.801 121.223 0.067 0.000 2.504 233 L HA 0.546 4.886 4.340 -0.000 0.000 0.265 233 L C -1.627 175.284 176.870 0.068 0.000 0.975 233 L CA -0.534 54.348 54.840 0.070 0.000 0.864 233 L CB 1.113 43.214 42.059 0.068 0.000 1.212 233 L HN 0.764 nan 8.230 nan 0.000 0.416 234 N N 6.589 125.324 118.700 0.058 0.000 2.422 234 N HA 0.429 5.169 4.740 -0.000 0.000 0.264 234 N C -2.182 173.352 175.510 0.041 0.000 1.063 234 N CA -1.136 51.945 53.050 0.052 0.000 0.959 234 N CB 0.965 39.476 38.487 0.039 0.000 1.087 234 N HN 0.446 nan 8.380 nan 0.000 0.483 235 P HA 0.017 nan 4.420 nan 0.000 0.249 235 P C 0.158 177.471 177.300 0.021 0.000 1.686 235 P CA 0.055 63.173 63.100 0.030 0.000 0.873 235 P CB -0.080 31.637 31.700 0.028 0.000 1.828 236 T N -0.245 114.320 114.554 0.018 0.000 2.570 236 T HA -0.140 4.210 4.350 -0.000 0.000 0.266 236 T C 0.963 175.667 174.700 0.007 0.000 1.071 236 T CA 1.363 63.468 62.100 0.009 0.000 1.172 236 T CB -0.918 67.952 68.868 0.002 0.000 0.864 236 T HN 0.317 nan 8.240 nan 0.000 0.421 237 S N 2.713 118.418 115.700 0.008 0.000 3.184 237 S HA 0.066 4.536 4.470 -0.000 0.000 0.376 237 S C 0.219 174.824 174.600 0.007 0.000 1.163 237 S CA 0.077 58.282 58.200 0.007 0.000 1.314 237 S CB -1.272 61.935 63.200 0.012 0.000 0.962 237 S HN 0.619 nan 8.310 nan 0.000 0.543 238 N N 1.332 120.034 118.700 0.004 0.000 4.753 238 N HA -0.172 4.568 4.740 -0.000 0.000 0.349 238 N C -0.496 175.016 175.510 0.003 0.000 1.769 238 N CA 0.318 53.369 53.050 0.003 0.000 2.863 238 N CB -0.291 38.198 38.487 0.004 0.000 0.423 238 N HN 0.674 nan 8.380 nan 0.000 0.781 239 D N -0.467 119.934 120.400 0.001 0.000 2.500 239 D HA 0.102 4.742 4.640 -0.000 0.000 0.217 239 D C -0.188 176.111 176.300 -0.002 0.000 1.159 239 D CA -0.085 53.914 54.000 -0.001 0.000 0.828 239 D CB 0.366 41.164 40.800 -0.003 0.000 1.039 239 D HN 0.480 nan 8.370 nan 0.000 0.512 240 D N 0.303 120.703 120.400 -0.001 0.000 2.335 240 D HA -0.039 4.601 4.640 -0.000 0.000 0.236 240 D C 0.284 176.583 176.300 -0.001 0.000 1.297 240 D CA 0.131 54.130 54.000 -0.001 0.000 0.906 240 D CB 0.829 41.629 40.800 -0.000 0.000 1.164 240 D HN -0.247 nan 8.370 nan 0.000 0.469 241 K N 1.341 121.739 120.400 -0.002 0.000 3.077 241 K HA 0.110 4.430 4.320 -0.000 0.000 0.269 241 K C 0.438 177.039 176.600 0.001 0.000 0.973 241 K CA 0.071 56.356 56.287 -0.002 0.000 1.162 241 K CB -0.353 32.144 32.500 -0.004 0.000 1.079 241 K HN 0.357 nan 8.250 nan 0.000 0.456 242 I N 0.272 120.844 120.570 0.003 0.000 3.684 242 I HA -0.097 4.073 4.170 -0.000 0.000 0.304 242 I C 1.473 177.596 176.117 0.010 0.000 1.278 242 I CA 0.567 61.871 61.300 0.007 0.000 1.272 242 I CB -0.790 37.215 38.000 0.008 0.000 1.029 242 I HN 0.029 nan 8.210 nan 0.000 0.458 243 V N -1.348 118.571 119.914 0.008 0.000 3.241 243 V HA -0.087 4.033 4.120 -0.000 0.000 0.269 243 V C 1.859 177.960 176.094 0.012 0.000 1.151 243 V CA 1.291 63.597 62.300 0.010 0.000 1.158 243 V CB -0.679 31.147 31.823 0.005 0.000 0.764 243 V HN 0.150 nan 8.190 nan 0.000 0.508 244 E N -0.170 120.035 120.200 0.009 0.000 2.442 244 E HA 0.126 4.476 4.350 -0.000 0.000 0.195 244 E C 1.478 178.086 176.600 0.014 0.000 1.030 244 E CA 0.488 56.894 56.400 0.009 0.000 0.869 244 E CB 0.190 29.893 29.700 0.005 0.000 0.857 244 E HN 0.652 nan 8.360 nan 0.000 0.505 245 L N -0.143 121.089 121.223 0.016 0.000 2.013 245 L HA -0.078 4.262 4.340 -0.000 0.000 0.204 245 L C 2.228 179.113 176.870 0.026 0.000 1.081 245 L CA 1.766 56.619 54.840 0.021 0.000 0.751 245 L CB -0.944 41.127 42.059 0.021 0.000 0.901 245 L HN 0.131 nan 8.230 nan 0.000 0.440 246 V N -1.479 118.452 119.914 0.029 0.000 2.380 246 V HA -0.227 3.893 4.120 -0.000 0.000 0.251 246 V C 1.774 177.887 176.094 0.033 0.000 1.063 246 V CA 1.696 64.017 62.300 0.035 0.000 1.055 246 V CB -1.296 30.550 31.823 0.038 0.000 0.657 246 V HN 0.498 nan 8.190 nan 0.000 0.455 247 K N -0.157 120.260 120.400 0.028 0.000 2.156 247 K HA 0.060 4.380 4.320 -0.000 0.000 0.242 247 K C 1.216 177.828 176.600 0.020 0.000 1.033 247 K CA 0.658 56.960 56.287 0.024 0.000 0.878 247 K CB 0.482 32.994 32.500 0.019 0.000 1.057 247 K HN 0.439 nan 8.250 nan 0.000 0.505 248 E N 0.045 120.254 120.200 0.015 0.000 4.609 248 E HA -0.349 4.001 4.350 -0.000 0.000 0.178 248 E C 0.998 177.608 176.600 0.016 0.000 1.274 248 E CA 2.698 59.106 56.400 0.013 0.000 2.344 248 E CB -1.852 27.856 29.700 0.013 0.000 1.833 248 E HN 0.670 nan 8.360 nan 0.000 0.404 249 A N -0.059 122.775 122.820 0.023 0.000 2.015 249 A HA 0.009 4.329 4.320 -0.000 0.000 0.219 249 A C 2.309 179.907 177.584 0.023 0.000 1.163 249 A CA 2.138 54.191 52.037 0.027 0.000 0.646 249 A CB -0.438 18.584 19.000 0.038 0.000 0.806 249 A HN 0.358 nan 8.150 nan 0.000 0.448 250 S N -0.928 114.786 115.700 0.023 0.000 2.348 250 S HA -0.072 4.398 4.470 -0.000 0.000 0.219 250 S C 2.047 176.653 174.600 0.010 0.000 1.033 250 S CA 1.019 59.232 58.200 0.021 0.000 0.974 250 S CB -0.291 62.926 63.200 0.027 0.000 0.868 250 S HN 0.664 nan 8.310 nan 0.000 0.459 251 R N 0.995 121.500 120.500 0.008 0.000 2.170 251 R HA -0.075 4.265 4.340 -0.000 0.000 0.242 251 R C 2.360 178.657 176.300 -0.005 0.000 1.145 251 R CA 1.506 57.605 56.100 -0.001 0.000 0.984 251 R CB -0.318 29.981 30.300 -0.001 0.000 0.869 251 R HN 0.350 nan 8.270 nan 0.000 0.455 252 S N -0.567 115.133 115.700 0.001 0.000 2.446 252 S HA 0.010 4.480 4.470 -0.000 0.000 0.225 252 S C 0.754 175.350 174.600 -0.007 0.000 1.016 252 S CA 0.903 59.103 58.200 -0.001 0.000 0.943 252 S CB 0.089 63.293 63.200 0.008 0.000 0.786 252 S HN 0.469 nan 8.310 nan 0.000 0.508 253 N N 0.581 119.276 118.700 -0.008 0.000 2.204 253 N HA 0.320 5.060 4.740 -0.000 0.000 0.219 253 N C -0.997 174.505 175.510 -0.014 0.000 1.151 253 N CA -0.137 52.902 53.050 -0.017 0.000 0.867 253 N CB 1.140 39.611 38.487 -0.027 0.000 1.043 253 N HN 0.055 nan 8.380 nan 0.000 0.516 254 S N -1.264 114.428 115.700 -0.012 0.000 2.532 254 S HA 0.298 4.768 4.470 -0.000 0.000 0.301 254 S C 0.890 175.474 174.600 -0.026 0.000 1.083 254 S CA -0.684 57.508 58.200 -0.014 0.000 1.025 254 S CB 1.924 65.119 63.200 -0.007 0.000 1.056 254 S HN 0.081 nan 8.310 nan 0.000 0.494 255 T N 1.587 116.123 114.554 -0.030 0.000 2.937 255 T HA 0.126 4.476 4.350 -0.000 0.000 0.260 255 T C 0.443 175.108 174.700 -0.057 0.000 1.051 255 T CA 0.672 62.742 62.100 -0.049 0.000 1.141 255 T CB 0.087 68.925 68.868 -0.049 0.000 0.879 255 T HN 0.488 nan 8.240 nan 0.000 0.459 256 S N -0.133 115.545 115.700 -0.036 0.000 2.564 256 S HA 0.690 5.160 4.470 -0.000 0.000 0.274 256 S C -1.394 173.195 174.600 -0.019 0.000 1.124 256 S CA -0.797 57.383 58.200 -0.034 0.000 0.869 256 S CB 2.193 65.388 63.200 -0.008 0.000 1.105 256 S HN 0.173 nan 8.310 nan 0.000 0.472 257 L N 2.065 123.275 121.223 -0.022 0.000 2.381 257 L HA 0.730 5.070 4.340 -0.000 0.000 0.268 257 L C -1.515 175.358 176.870 0.005 0.000 0.997 257 L CA -0.770 54.068 54.840 -0.003 0.000 0.818 257 L CB 1.926 43.983 42.059 -0.003 0.000 1.310 257 L HN 0.436 nan 8.230 nan 0.000 0.416 258 V N 5.161 125.097 119.914 0.037 0.000 2.419 258 V HA 0.434 4.554 4.120 -0.000 0.000 0.287 258 V C -0.228 175.993 176.094 0.211 0.000 1.017 258 V CA -0.437 61.913 62.300 0.083 0.000 0.844 258 V CB 1.670 33.497 31.823 0.007 0.000 1.011 258 V HN 0.550 nan 8.190 nan 0.000 0.429 259 I N 2.237 122.947 120.570 0.234 0.000 2.569 259 I HA 0.823 4.993 4.170 -0.000 0.000 0.296 259 I C 0.439 176.650 176.117 0.157 0.000 1.028 259 I CA -0.523 60.908 61.300 0.218 0.000 1.082 259 I CB 2.374 40.418 38.000 0.073 0.000 1.264 259 I HN 0.554 nan 8.210 nan 0.000 0.429 260 S N 3.203 118.815 115.700 -0.147 0.000 2.593 260 S HA 0.522 4.992 4.470 -0.000 0.000 0.269 260 S C 0.327 174.695 174.600 -0.386 0.000 1.334 260 S CA -0.031 57.713 58.200 -0.759 0.000 1.015 260 S CB 1.138 63.697 63.200 -1.068 0.000 0.912 260 S HN 0.904 nan 8.310 nan 0.000 0.541 261 T N -1.969 112.342 114.554 -0.406 0.000 2.841 261 T HA 0.468 4.818 4.350 -0.000 0.000 0.276 261 T C 0.048 174.628 174.700 -0.199 0.000 1.003 261 T CA -0.313 61.654 62.100 -0.220 0.000 0.995 261 T CB 0.637 69.413 68.868 -0.154 0.000 1.260 261 T HN 0.562 nan 8.240 nan 0.000 0.581 262 D N -0.423 119.902 120.400 -0.125 0.000 2.363 262 D HA 0.097 4.737 4.640 -0.000 0.000 0.220 262 D C 0.392 176.638 176.300 -0.089 0.000 0.994 262 D CA 0.005 53.947 54.000 -0.098 0.000 0.890 262 D CB -0.473 40.289 40.800 -0.064 0.000 0.906 262 D HN 0.306 nan 8.370 nan 0.000 0.530 263 V N 1.927 121.781 119.914 -0.100 0.000 2.350 263 V HA 0.096 4.216 4.120 -0.000 0.000 0.276 263 V C 0.039 176.071 176.094 -0.103 0.000 1.028 263 V CA -1.004 61.252 62.300 -0.073 0.000 0.860 263 V CB 1.276 33.072 31.823 -0.046 0.000 0.990 263 V HN 0.029 nan 8.190 nan 0.000 0.453 264 D N 4.045 124.404 120.400 -0.069 0.000 2.525 264 D HA 0.232 4.872 4.640 -0.000 0.000 0.235 264 D C 1.299 177.577 176.300 -0.035 0.000 1.137 264 D CA 1.735 55.699 54.000 -0.059 0.000 0.868 264 D CB 1.220 42.021 40.800 0.000 0.000 1.180 264 D HN 0.974 nan 8.370 nan 0.000 0.465 265 G N 2.494 111.267 108.800 -0.044 0.000 2.234 265 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.260 265 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.260 265 G C 0.369 175.300 174.900 0.052 0.000 0.987 265 G CA 0.472 45.599 45.100 0.045 0.000 0.625 265 G HN 0.604 nan 8.290 nan 0.000 0.532 266 E N -0.297 119.836 120.200 -0.113 0.000 2.216 266 E HA 0.566 4.916 4.350 -0.000 0.000 0.279 266 E C -0.674 175.774 176.600 -0.253 0.000 0.997 266 E CA -1.078 55.290 56.400 -0.053 0.000 0.817 266 E CB 0.703 30.377 29.700 -0.043 0.000 1.096 266 E HN 0.290 nan 8.360 nan 0.000 0.393 267 W N 1.873 123.158 121.300 -0.024 0.000 2.950 267 W HA 0.350 5.010 4.660 -0.000 0.000 0.340 267 W C -0.553 175.935 176.519 -0.051 0.000 1.139 267 W CA -0.653 56.671 57.345 -0.034 0.000 1.188 267 W CB 1.605 31.042 29.460 -0.038 0.000 1.426 267 W HN 0.418 nan 8.180 nan 0.000 0.531 268 Q N 1.069 120.966 119.800 0.162 0.000 2.316 268 Q HA 0.671 5.011 4.340 -0.000 0.000 0.264 268 Q C -1.439 174.542 176.000 -0.032 0.000 0.987 268 Q CA -0.590 55.226 55.803 0.022 0.000 0.852 268 Q CB 1.925 30.659 28.738 -0.006 0.000 1.287 268 Q HN 0.382 nan 8.270 nan 0.000 0.448 269 V N 5.135 124.918 119.914 -0.219 0.000 2.384 269 V HA 0.391 4.511 4.120 -0.000 0.000 0.287 269 V C -0.765 175.173 176.094 -0.259 0.000 1.020 269 V CA -0.774 61.351 62.300 -0.292 0.000 0.850 269 V CB 1.296 32.736 31.823 -0.639 0.000 0.987 269 V HN 0.657 nan 8.190 nan 0.000 0.436 270 L N 4.653 125.794 121.223 -0.137 0.000 2.305 270 L HA 0.651 4.991 4.340 -0.000 0.000 0.284 270 L C 0.117 176.925 176.870 -0.104 0.000 1.013 270 L CA 0.132 54.908 54.840 -0.107 0.000 0.819 270 L CB 1.492 43.512 42.059 -0.066 0.000 1.227 270 L HN 0.792 nan 8.230 nan 0.000 0.417 271 T N 3.168 117.646 114.554 -0.125 0.000 2.886 271 T HA 0.542 4.892 4.350 -0.000 0.000 0.292 271 T C -0.227 174.341 174.700 -0.221 0.000 1.012 271 T CA -0.776 61.231 62.100 -0.155 0.000 0.982 271 T CB 1.337 70.112 68.868 -0.157 0.000 1.018 271 T HN 0.582 nan 8.240 nan 0.000 0.451 272 R N 3.328 123.699 120.500 -0.215 0.000 2.210 272 R HA 0.293 4.633 4.340 -0.000 0.000 0.338 272 R C 1.559 177.628 176.300 -0.386 0.000 1.062 272 R CA -0.114 55.847 56.100 -0.232 0.000 0.902 272 R CB 0.645 30.857 30.300 -0.147 0.000 1.050 272 R HN 0.899 nan 8.270 nan 0.000 0.461 273 T N -0.801 113.446 114.554 -0.511 0.000 3.118 273 T HA 0.193 4.543 4.350 -0.000 0.000 0.260 273 T C 0.904 175.343 174.700 -0.435 0.000 1.139 273 T CA 0.297 61.903 62.100 -0.825 0.000 1.085 273 T CB 0.309 68.621 68.868 -0.928 0.000 0.934 273 T HN 0.700 nan 8.240 nan 0.000 0.518 274 G N 0.445 109.096 108.800 -0.248 0.000 2.352 274 G HA2 0.234 4.194 3.960 -0.000 0.000 0.302 274 G HA3 0.234 4.194 3.960 -0.000 0.000 0.302 274 G C -1.617 173.237 174.900 -0.078 0.000 1.370 274 G CA -0.972 44.044 45.100 -0.138 0.000 0.918 274 G HN 0.293 nan 8.290 nan 0.000 0.610 275 E N 0.160 120.332 120.200 -0.046 0.000 2.614 275 E HA 0.361 4.711 4.350 -0.000 0.000 0.245 275 E C 1.489 178.091 176.600 0.003 0.000 1.039 275 E CA 1.356 57.748 56.400 -0.013 0.000 0.948 275 E CB -0.370 29.333 29.700 0.004 0.000 0.937 275 E HN 2.227 nan 8.360 nan 0.000 0.498 276 G N 3.587 112.394 108.800 0.012 0.000 2.168 276 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.263 276 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.263 276 G C 0.006 174.921 174.900 0.025 0.000 0.977 276 G CA 0.411 45.529 45.100 0.032 0.000 0.659 276 G HN 0.427 nan 8.290 nan 0.000 0.533 277 L N 0.027 121.252 121.223 0.004 0.000 2.488 277 L HA 0.500 4.840 4.340 -0.000 0.000 0.249 277 L C 1.228 178.096 176.870 -0.003 0.000 1.151 277 L CA -0.493 54.359 54.840 0.019 0.000 0.806 277 L CB 0.285 42.349 42.059 0.008 0.000 1.261 277 L HN 0.331 nan 8.230 nan 0.000 0.484 278 Q N 0.484 120.296 119.800 0.020 0.000 2.373 278 Q HA 0.197 4.537 4.340 -0.000 0.000 0.255 278 Q C -0.270 175.694 176.000 -0.061 0.000 0.980 278 Q CA -0.065 55.739 55.803 0.001 0.000 0.882 278 Q CB 0.714 29.478 28.738 0.044 0.000 1.249 278 Q HN 0.288 nan 8.270 nan 0.000 0.438 279 R N 3.122 123.588 120.500 -0.056 0.000 2.221 279 R HA 0.328 4.668 4.340 -0.000 0.000 0.327 279 R C -0.928 175.332 176.300 -0.067 0.000 1.033 279 R CA -0.240 55.807 56.100 -0.088 0.000 0.887 279 R CB 0.312 30.573 30.300 -0.066 0.000 1.057 279 R HN 0.544 nan 8.270 nan 0.000 0.455 280 L N 2.214 123.381 121.223 -0.094 0.000 2.387 280 L HA 0.525 4.865 4.340 -0.000 0.000 0.266 280 L C 0.346 177.190 176.870 -0.044 0.000 1.059 280 L CA -0.684 54.133 54.840 -0.038 0.000 0.801 280 L CB 1.885 43.940 42.059 -0.008 0.000 1.223 280 L HN 0.624 nan 8.230 nan 0.000 0.456 281 T N 0.401 114.947 114.554 -0.012 0.000 2.993 281 T HA 0.496 4.846 4.350 -0.000 0.000 0.312 281 T C -1.317 173.379 174.700 -0.006 0.000 1.115 281 T CA -0.523 61.544 62.100 -0.054 0.000 1.027 281 T CB 0.791 69.633 68.868 -0.044 0.000 1.116 281 T HN 0.855 nan 8.240 nan 0.000 0.464 282 H N 0.781 119.772 119.070 -0.131 0.000 3.008 282 H HA 0.636 5.192 4.556 -0.000 0.000 0.354 282 H C -1.400 173.869 175.328 -0.097 0.000 1.252 282 H CA -0.785 55.159 56.048 -0.173 0.000 1.117 282 H CB 1.347 30.794 29.762 -0.525 0.000 1.857 282 H HN 0.525 nan 8.280 nan 0.000 0.547 283 T N 1.703 116.322 114.554 0.109 0.000 2.945 283 T HA 0.470 4.820 4.350 -0.000 0.000 0.286 283 T C -0.486 174.340 174.700 0.209 0.000 1.025 283 T CA -0.667 61.494 62.100 0.103 0.000 1.039 283 T CB 1.223 70.149 68.868 0.096 0.000 1.068 283 T HN 0.254 nan 8.240 nan 0.000 0.497 284 L N 2.715 124.053 121.223 0.191 0.000 2.385 284 L HA 0.469 4.809 4.340 -0.000 0.000 0.273 284 L C -0.672 176.308 176.870 0.184 0.000 0.990 284 L CA -0.558 54.415 54.840 0.221 0.000 0.821 284 L CB 2.098 44.288 42.059 0.219 0.000 1.279 284 L HN 0.489 nan 8.230 nan 0.000 0.412 285 Q N 1.934 121.811 119.800 0.128 0.000 2.309 285 Q HA 0.800 5.140 4.340 -0.000 0.000 0.264 285 Q C -0.275 175.587 176.000 -0.231 0.000 1.008 285 Q CA -0.467 55.367 55.803 0.053 0.000 0.853 285 Q CB 2.309 31.149 28.738 0.170 0.000 1.314 285 Q HN 0.748 nan 8.270 nan 0.000 0.448 286 T N -2.131 112.253 114.554 -0.284 0.000 2.841 286 T HA 0.872 5.222 4.350 -0.000 0.000 0.296 286 T C -0.639 173.847 174.700 -0.356 0.000 1.166 286 T CA -0.710 61.105 62.100 -0.475 0.000 1.007 286 T CB 1.749 70.495 68.868 -0.203 0.000 1.253 286 T HN 0.608 nan 8.240 nan 0.000 0.511 287 S N -0.081 115.442 115.700 -0.295 0.000 2.547 287 S HA 0.623 5.093 4.470 -0.000 0.000 0.270 287 S C -1.814 172.709 174.600 -0.128 0.000 1.150 287 S CA -1.041 57.111 58.200 -0.078 0.000 0.850 287 S CB 0.570 63.887 63.200 0.194 0.000 1.118 287 S HN 0.735 nan 8.310 nan 0.000 0.461 288 Y N 0.763 121.109 120.300 0.078 0.000 2.307 288 Y HA 0.717 5.267 4.550 -0.000 0.000 0.324 288 Y C 1.284 177.216 175.900 0.054 0.000 1.238 288 Y CA 0.784 58.920 58.100 0.061 0.000 1.280 288 Y CB 1.362 39.854 38.460 0.053 0.000 1.248 288 Y HN 1.119 nan 8.280 nan 0.000 0.508 289 G N 0.267 109.205 108.800 0.230 0.000 3.211 289 G HA2 0.291 4.251 3.960 -0.000 0.000 0.167 289 G HA3 0.291 4.251 3.960 -0.000 0.000 0.167 289 G C -1.140 173.807 174.900 0.079 0.000 1.212 289 G CA -0.740 44.434 45.100 0.123 0.000 0.928 289 G HN 0.531 nan 8.290 nan 0.000 0.607 290 E N -0.295 119.907 120.200 0.004 0.000 2.366 290 E HA 0.246 4.596 4.350 -0.000 0.000 0.266 290 E C -0.222 176.335 176.600 -0.071 0.000 1.051 290 E CA -0.381 55.936 56.400 -0.140 0.000 0.884 290 E CB 0.143 29.684 29.700 -0.264 0.000 1.006 290 E HN 0.551 nan 8.360 nan 0.000 0.417 291 H N 2.191 121.278 119.070 0.028 0.000 2.820 291 H HA -0.168 4.388 4.556 -0.000 0.000 0.295 291 H C 0.094 175.440 175.328 0.029 0.000 1.187 291 H CA 0.865 56.922 56.048 0.016 0.000 1.144 291 H CB -2.047 27.723 29.762 0.014 0.000 1.354 291 H HN 0.586 nan 8.280 nan 0.000 0.395 292 S N -2.740 113.026 115.700 0.111 0.000 3.476 292 S HA -0.177 4.293 4.470 -0.000 0.000 0.309 292 S C 0.771 175.560 174.600 0.315 0.000 1.222 292 S CA 0.688 58.968 58.200 0.134 0.000 0.922 292 S CB -1.239 61.970 63.200 0.015 0.000 1.023 292 S HN 0.381 nan 8.310 nan 0.000 0.591 293 V N 2.522 122.582 119.914 0.243 0.000 2.508 293 V HA 0.250 4.370 4.120 -0.000 0.000 0.281 293 V C 0.614 176.813 176.094 0.176 0.000 1.041 293 V CA -0.089 62.318 62.300 0.179 0.000 1.016 293 V CB 1.220 33.116 31.823 0.121 0.000 0.984 293 V HN 0.472 nan 8.190 nan 0.000 0.478 294 L N 5.292 126.556 121.223 0.069 0.000 2.325 294 L HA 0.596 4.936 4.340 -0.000 0.000 0.279 294 L C 0.018 176.831 176.870 -0.094 0.000 1.054 294 L CA 0.295 55.055 54.840 -0.134 0.000 0.804 294 L CB 1.900 43.810 42.059 -0.248 0.000 1.200 294 L HN 0.698 nan 8.230 nan 0.000 0.436 295 T N 5.451 119.939 114.554 -0.110 0.000 2.861 295 T HA 0.529 4.879 4.350 -0.000 0.000 0.287 295 T C -0.065 174.581 174.700 -0.089 0.000 1.003 295 T CA -0.319 61.763 62.100 -0.032 0.000 0.977 295 T CB 1.565 70.478 68.868 0.076 0.000 0.996 295 T HN 0.380 nan 8.240 nan 0.000 0.448 296 I N 4.219 124.787 120.570 -0.004 0.000 2.304 296 I HA 0.243 4.413 4.170 -0.000 0.000 0.291 296 I C 0.288 176.509 176.117 0.174 0.000 1.018 296 I CA -0.934 60.377 61.300 0.019 0.000 1.260 296 I CB 0.521 38.603 38.000 0.137 0.000 1.390 296 I HN 0.543 nan 8.210 nan 0.000 0.475 297 H N 4.027 123.164 119.070 0.111 0.000 2.790 297 H HA 0.214 4.770 4.556 -0.000 0.000 0.358 297 H C 0.272 175.622 175.328 0.036 0.000 1.103 297 H CA -0.291 55.799 56.048 0.070 0.000 1.426 297 H CB 0.554 30.349 29.762 0.055 0.000 1.424 297 H HN 0.552 nan 8.280 nan 0.000 0.599 298 T N -0.948 113.659 114.554 0.089 0.000 2.848 298 T HA 0.454 4.804 4.350 -0.000 0.000 0.285 298 T C 0.351 175.020 174.700 -0.053 0.000 0.995 298 T CA -0.999 61.052 62.100 -0.081 0.000 0.970 298 T CB 1.272 69.959 68.868 -0.301 0.000 0.976 298 T HN 0.591 nan 8.240 nan 0.000 0.441 299 S N 1.693 117.362 115.700 -0.052 0.000 2.611 299 S HA 0.690 5.160 4.470 -0.000 0.000 0.252 299 S C 0.317 174.877 174.600 -0.067 0.000 1.369 299 S CA 0.060 58.234 58.200 -0.044 0.000 0.975 299 S CB -0.052 63.123 63.200 -0.042 0.000 0.937 299 S HN 1.645 nan 8.310 nan 0.000 0.584 300 K N 0.000 120.368 120.400 -0.054 0.000 2.780 300 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 300 K CA 0.000 nan 56.287 nan 0.000 0.838 300 K CB 0.000 nan 32.500 nan 0.000 1.064 300 K HN 0.000 nan 8.250 nan 0.000 0.543