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 2c38_1_K DATA FIRST_RESID 1 DATA SEQUENCE MSSTPSNQNI IPIIKKESIV SLFEKGIRQD GRKLTDYRPL SITLDYAKKA DATA SEQUENCE DGSALVKLGT TMVLAGTKLE IDKPYEDTPN QGNLIVNVEL LPLAYETFEP DATA SEQUENCE GPPDENAIEL ARVVDRSLRD SKALDLTKLV IEPGKSVWTV WLDVYVLDYG DATA SEQUENCE GNVLDACTLA SVAALYNTKV YKVEQXXXXI SVNKNEVVGK LPLNYPVVTI DATA SEQUENCE SVAKVDKYLV VDPDLDEESI MDAKISFSYT PDLKIVGIQK SGKGSMSLQD DATA SEQUENCE IDQAENTARS TAVKLLEELK KHLGI 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 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 S N 2.767 118.460 115.700 -0.011 0.000 2.508 2 S HA 0.917 5.387 4.470 0.000 0.000 0.284 2 S C -0.761 173.832 174.600 -0.012 0.000 1.192 2 S CA 0.257 58.449 58.200 -0.013 0.000 1.070 2 S CB 1.016 64.207 63.200 -0.014 0.000 1.004 2 S HN 0.882 nan 8.310 nan 0.000 0.493 3 S N 2.683 118.375 115.700 -0.013 0.000 2.556 3 S HA 0.514 4.984 4.470 0.000 0.000 0.271 3 S C -0.671 173.922 174.600 -0.011 0.000 1.135 3 S CA -0.947 57.247 58.200 -0.010 0.000 0.858 3 S CB 0.785 63.980 63.200 -0.008 0.000 1.114 3 S HN 0.669 nan 8.310 nan 0.000 0.468 4 T N 4.145 118.694 114.554 -0.007 0.000 2.866 4 T HA 0.227 4.577 4.350 0.000 0.000 0.293 4 T C -2.177 172.519 174.700 -0.006 0.000 1.005 4 T CA -0.220 61.876 62.100 -0.006 0.000 1.162 4 T CB -0.637 68.230 68.868 -0.003 0.000 0.968 4 T HN 0.583 nan 8.240 nan 0.000 0.530 5 P HA 0.121 nan 4.420 nan 0.000 0.266 5 P C 0.666 177.968 177.300 0.003 0.000 1.215 5 P CA -0.217 62.879 63.100 -0.005 0.000 0.763 5 P CB 0.854 32.549 31.700 -0.009 0.000 0.806 6 S N 2.931 118.634 115.700 0.006 0.000 2.439 6 S HA -0.143 4.327 4.470 0.000 0.000 0.224 6 S C 1.303 175.913 174.600 0.016 0.000 1.029 6 S CA 0.549 58.755 58.200 0.009 0.000 0.946 6 S CB -1.121 62.083 63.200 0.007 0.000 0.797 6 S HN 0.519 nan 8.310 nan 0.000 0.504 7 N N 1.766 120.480 118.700 0.024 0.000 2.696 7 N HA 0.016 4.756 4.740 0.000 0.000 0.196 7 N C 0.695 176.233 175.510 0.047 0.000 1.220 7 N CA 0.776 53.850 53.050 0.040 0.000 0.940 7 N CB -1.274 37.249 38.487 0.061 0.000 0.999 7 N HN 0.680 nan 8.380 nan 0.000 0.447 8 Q N 0.946 120.764 119.800 0.031 0.000 2.317 8 Q HA -0.030 4.310 4.340 0.000 0.000 0.286 8 Q C -0.424 175.597 176.000 0.034 0.000 1.198 8 Q CA 0.325 56.145 55.803 0.028 0.000 0.973 8 Q CB -1.544 27.204 28.738 0.017 0.000 1.207 8 Q HN 0.670 nan 8.270 nan 0.000 0.416 9 N N 1.027 119.758 118.700 0.051 0.000 2.484 9 N HA 0.271 5.011 4.740 0.000 0.000 0.295 9 N C 0.399 175.931 175.510 0.037 0.000 1.240 9 N CA 0.310 53.393 53.050 0.056 0.000 1.085 9 N CB -0.016 38.531 38.487 0.100 0.000 1.465 9 N HN 0.871 nan 8.380 nan 0.000 0.496 10 I N 2.567 123.152 120.570 0.026 0.000 2.577 10 I HA 0.111 4.281 4.170 0.000 0.000 0.299 10 I C 0.560 176.687 176.117 0.016 0.000 1.157 10 I CA 0.015 61.326 61.300 0.018 0.000 1.418 10 I CB -0.991 37.017 38.000 0.013 0.000 1.467 10 I HN 0.562 nan 8.210 nan 0.000 0.624 11 I N 7.978 128.559 120.570 0.017 0.000 2.436 11 I HA 0.432 4.602 4.170 0.000 0.000 0.289 11 I C -1.540 174.581 176.117 0.005 0.000 1.083 11 I CA -1.511 59.797 61.300 0.013 0.000 1.372 11 I CB 0.946 38.956 38.000 0.017 0.000 1.408 11 I HN 0.545 nan 8.210 nan 0.000 0.516 12 P HA -0.027 nan 4.420 nan 0.000 0.269 12 P C 0.879 178.176 177.300 -0.005 0.000 1.205 12 P CA 0.056 63.155 63.100 -0.002 0.000 0.780 12 P CB 0.493 32.191 31.700 -0.004 0.000 0.858 13 I N 0.295 120.863 120.570 -0.004 0.000 2.118 13 I HA -0.299 3.871 4.170 0.000 0.000 0.241 13 I C 1.876 177.986 176.117 -0.012 0.000 1.070 13 I CA 1.623 62.920 61.300 -0.006 0.000 1.327 13 I CB -0.879 37.119 38.000 -0.003 0.000 1.034 13 I HN 0.241 nan 8.210 nan 0.000 0.405 14 I N 1.058 121.620 120.570 -0.013 0.000 2.118 14 I HA -0.315 3.855 4.170 0.000 0.000 0.241 14 I C 2.626 178.726 176.117 -0.028 0.000 1.070 14 I CA 1.831 63.120 61.300 -0.018 0.000 1.327 14 I CB -0.731 37.260 38.000 -0.015 0.000 1.034 14 I HN 0.166 nan 8.210 nan 0.000 0.405 15 K N 0.981 121.365 120.400 -0.027 0.000 2.103 15 K HA -0.260 4.060 4.320 0.000 0.000 0.207 15 K C 2.240 178.805 176.600 -0.059 0.000 1.048 15 K CA 1.588 57.852 56.287 -0.037 0.000 0.930 15 K CB -0.104 32.381 32.500 -0.026 0.000 0.716 15 K HN 0.198 nan 8.250 nan 0.000 0.444 16 K N 0.688 121.058 120.400 -0.050 0.000 2.026 16 K HA -0.202 4.118 4.320 0.000 0.000 0.208 16 K C 1.684 178.224 176.600 -0.100 0.000 1.048 16 K CA 2.037 58.283 56.287 -0.067 0.000 0.929 16 K CB 0.024 32.505 32.500 -0.033 0.000 0.713 16 K HN 0.252 nan 8.250 nan 0.000 0.439 17 E N 0.015 120.174 120.200 -0.069 0.000 2.106 17 E HA -0.123 4.227 4.350 0.000 0.000 0.192 17 E C 2.019 178.557 176.600 -0.104 0.000 0.984 17 E CA 1.289 57.649 56.400 -0.068 0.000 0.806 17 E CB 0.027 29.706 29.700 -0.035 0.000 0.750 17 E HN 0.198 nan 8.360 nan 0.000 0.458 18 S N 0.957 116.597 115.700 -0.101 0.000 2.365 18 S HA -0.202 4.268 4.470 0.000 0.000 0.225 18 S C 2.042 176.531 174.600 -0.184 0.000 1.039 18 S CA 1.242 59.376 58.200 -0.109 0.000 1.033 18 S CB -0.284 62.865 63.200 -0.085 0.000 0.887 18 S HN 0.226 nan 8.310 nan 0.000 0.447 19 I N 0.921 121.331 120.570 -0.267 0.000 2.286 19 I HA -0.099 4.071 4.170 0.000 0.000 0.245 19 I C 2.147 177.760 176.117 -0.840 0.000 1.104 19 I CA 0.737 61.732 61.300 -0.509 0.000 1.397 19 I CB -0.514 37.190 38.000 -0.494 0.000 1.072 19 I HN 0.131 nan 8.210 nan 0.000 0.417 20 V N 0.177 119.765 119.914 -0.544 0.000 2.358 20 V HA -0.237 3.883 4.120 0.000 0.000 0.246 20 V C 2.538 178.511 176.094 -0.202 0.000 1.047 20 V CA 2.058 64.140 62.300 -0.362 0.000 1.035 20 V CB -0.635 31.155 31.823 -0.054 0.000 0.658 20 V HN 0.361 nan 8.190 nan 0.000 0.452 21 S N 0.043 115.659 115.700 -0.140 0.000 2.400 21 S HA -0.121 4.349 4.470 0.000 0.000 0.232 21 S C 1.867 176.418 174.600 -0.080 0.000 1.025 21 S CA 1.429 59.587 58.200 -0.070 0.000 0.993 21 S CB -0.335 62.834 63.200 -0.052 0.000 0.808 21 S HN 0.463 nan 8.310 nan 0.000 0.478 22 L N -0.165 120.979 121.223 -0.130 0.000 2.072 22 L HA -0.024 4.316 4.340 0.000 0.000 0.205 22 L C 2.123 179.009 176.870 0.026 0.000 1.079 22 L CA 0.923 55.729 54.840 -0.057 0.000 0.752 22 L CB -0.500 41.523 42.059 -0.060 0.000 0.906 22 L HN 0.250 nan 8.230 nan 0.000 0.436 23 F N 0.640 120.415 119.950 -0.292 0.000 2.161 23 F HA -0.236 4.291 4.527 -0.000 0.000 0.300 23 F C 2.596 177.969 175.800 -0.713 0.000 1.089 23 F CA 1.233 58.906 58.000 -0.546 0.000 1.282 23 F CB -0.881 37.639 39.000 -0.800 0.000 1.010 23 F HN 0.258 nan 8.300 nan 0.000 0.485 24 E N 0.317 120.321 120.200 -0.327 0.000 2.204 24 E HA -0.184 4.166 4.350 0.000 0.000 0.195 24 E C 1.282 177.872 176.600 -0.016 0.000 0.990 24 E CA 0.872 57.215 56.400 -0.095 0.000 0.821 24 E CB 0.125 29.863 29.700 0.063 0.000 0.750 24 E HN 0.158 nan 8.360 nan 0.000 0.477 25 K N -0.754 119.628 120.400 -0.030 0.000 2.410 25 K HA 0.126 4.446 4.320 0.000 0.000 0.200 25 K C 0.883 177.475 176.600 -0.013 0.000 1.023 25 K CA 0.634 56.918 56.287 -0.006 0.000 1.149 25 K CB 0.881 33.380 32.500 -0.001 0.000 0.859 25 K HN 0.238 nan 8.250 nan 0.000 0.514 26 G N 2.123 110.897 108.800 -0.043 0.000 2.153 26 G HA2 -0.287 3.673 3.960 0.000 0.000 0.252 26 G HA3 -0.287 3.673 3.960 0.000 0.000 0.252 26 G C 0.060 174.936 174.900 -0.040 0.000 0.994 26 G CA 0.598 45.666 45.100 -0.054 0.000 0.698 26 G HN 0.436 nan 8.290 nan 0.000 0.521 27 I N -1.064 119.508 120.570 0.003 0.000 3.002 27 I HA 0.808 4.978 4.170 0.000 0.000 0.310 27 I C 0.185 176.376 176.117 0.124 0.000 1.087 27 I CA -1.684 59.634 61.300 0.030 0.000 1.017 27 I CB 1.342 39.355 38.000 0.022 0.000 1.226 27 I HN 0.127 nan 8.210 nan 0.000 0.443 28 R N 2.950 123.517 120.500 0.112 0.000 2.960 28 R HA 0.418 4.758 4.340 0.000 0.000 0.249 28 R C 0.364 176.720 176.300 0.092 0.000 1.192 28 R CA -0.718 55.500 56.100 0.196 0.000 1.035 28 R CB 0.823 31.244 30.300 0.200 0.000 1.234 28 R HN 0.583 nan 8.270 nan 0.000 0.493 29 Q N 0.991 120.837 119.800 0.077 0.000 2.030 29 Q HA -0.218 4.122 4.340 0.000 0.000 0.204 29 Q C 1.258 177.275 176.000 0.029 0.000 0.986 29 Q CA 2.271 58.093 55.803 0.031 0.000 0.843 29 Q CB -0.206 28.543 28.738 0.018 0.000 0.904 29 Q HN 0.639 nan 8.270 nan 0.000 0.420 30 D N -1.317 119.105 120.400 0.036 0.000 2.264 30 D HA -0.061 4.579 4.640 0.000 0.000 0.208 30 D C 1.256 177.570 176.300 0.023 0.000 0.966 30 D CA 1.315 55.331 54.000 0.027 0.000 0.864 30 D CB -0.149 40.668 40.800 0.027 0.000 0.933 30 D HN 0.433 nan 8.370 nan 0.000 0.499 31 G N 0.140 108.955 108.800 0.026 0.000 2.380 31 G HA2 -0.230 3.730 3.960 0.000 0.000 0.197 31 G HA3 -0.230 3.730 3.960 0.000 0.000 0.197 31 G C 0.352 175.260 174.900 0.014 0.000 1.001 31 G CA -0.094 45.017 45.100 0.019 0.000 0.668 31 G HN 0.666 nan 8.290 nan 0.000 0.483 32 R N 1.449 121.955 120.500 0.011 0.000 2.679 32 R HA 0.564 4.904 4.340 0.000 0.000 0.269 32 R C 0.169 176.459 176.300 -0.018 0.000 1.076 32 R CA -0.215 55.884 56.100 -0.002 0.000 1.160 32 R CB 0.733 31.030 30.300 -0.006 0.000 1.054 32 R HN 0.212 nan 8.270 nan 0.000 0.507 33 K N 1.358 121.741 120.400 -0.028 0.000 2.187 33 K HA 0.024 4.344 4.320 0.000 0.000 0.247 33 K C 1.400 177.942 176.600 -0.097 0.000 1.019 33 K CA -0.309 55.948 56.287 -0.051 0.000 0.893 33 K CB 0.395 32.873 32.500 -0.037 0.000 1.025 33 K HN 0.533 nan 8.250 nan 0.000 0.500 34 L N 0.765 121.905 121.223 -0.139 0.000 2.265 34 L HA -0.166 4.174 4.340 0.000 0.000 0.215 34 L C 2.106 178.875 176.870 -0.167 0.000 1.117 34 L CA 1.453 56.158 54.840 -0.225 0.000 0.782 34 L CB -0.617 41.296 42.059 -0.243 0.000 0.914 34 L HN 0.820 nan 8.230 nan 0.000 0.441 35 T N -5.955 108.538 114.554 -0.102 0.000 3.054 35 T HA 0.144 4.494 4.350 0.000 0.000 0.255 35 T C 0.419 175.092 174.700 -0.045 0.000 1.035 35 T CA -0.554 61.505 62.100 -0.069 0.000 0.941 35 T CB -0.070 68.776 68.868 -0.037 0.000 1.026 35 T HN -0.054 nan 8.240 nan 0.000 0.533 36 D N 1.210 121.576 120.400 -0.056 0.000 2.339 36 D HA 0.318 4.958 4.640 0.000 0.000 0.245 36 D C -0.846 175.423 176.300 -0.051 0.000 1.115 36 D CA -0.250 53.744 54.000 -0.010 0.000 0.917 36 D CB 0.581 41.377 40.800 -0.006 0.000 1.192 36 D HN 0.275 nan 8.370 nan 0.000 0.428 37 Y N 0.754 121.050 120.300 -0.008 0.000 2.334 37 Y HA 0.239 4.789 4.550 0.000 0.000 0.328 37 Y C 1.263 177.164 175.900 0.001 0.000 1.130 37 Y CA -0.472 57.627 58.100 -0.001 0.000 1.163 37 Y CB 1.002 39.463 38.460 0.002 0.000 1.207 37 Y HN 0.078 nan 8.280 nan 0.000 0.471 38 R N 3.571 124.149 120.500 0.130 0.000 2.784 38 R HA 0.108 4.448 4.340 0.000 0.000 0.266 38 R C -2.370 174.010 176.300 0.134 0.000 1.044 38 R CA -1.397 54.765 56.100 0.104 0.000 1.151 38 R CB -0.196 30.142 30.300 0.063 0.000 1.037 38 R HN 0.397 nan 8.270 nan 0.000 0.478 39 P HA -0.053 nan 4.420 nan 0.000 0.265 39 P C -1.160 176.176 177.300 0.060 0.000 1.193 39 P CA 0.077 63.218 63.100 0.069 0.000 0.765 39 P CB 0.450 32.179 31.700 0.049 0.000 0.823 40 L N 3.090 124.346 121.223 0.055 0.000 2.325 40 L HA 0.522 4.862 4.340 0.000 0.000 0.281 40 L C -0.722 176.142 176.870 -0.010 0.000 1.004 40 L CA 0.033 54.876 54.840 0.005 0.000 0.823 40 L CB 1.421 43.465 42.059 -0.024 0.000 1.236 40 L HN 0.176 nan 8.230 nan 0.000 0.415 41 S N 6.096 121.749 115.700 -0.079 0.000 2.473 41 S HA 0.763 5.233 4.470 0.000 0.000 0.307 41 S C -0.583 173.868 174.600 -0.247 0.000 1.094 41 S CA -0.397 57.752 58.200 -0.085 0.000 1.070 41 S CB 1.247 64.441 63.200 -0.010 0.000 1.019 41 S HN 0.527 nan 8.310 nan 0.000 0.480 42 I N 2.231 122.583 120.570 -0.364 0.000 2.478 42 I HA 0.331 4.501 4.170 0.000 0.000 0.287 42 I C -0.588 175.512 176.117 -0.029 0.000 1.042 42 I CA -0.418 60.726 61.300 -0.261 0.000 1.067 42 I CB 2.290 40.040 38.000 -0.418 0.000 1.233 42 I HN 0.426 nan 8.210 nan 0.000 0.431 43 T N 6.880 121.432 114.554 -0.003 0.000 2.788 43 T HA 0.529 4.879 4.350 0.000 0.000 0.296 43 T C 0.029 174.788 174.700 0.098 0.000 1.009 43 T CA -0.437 61.709 62.100 0.077 0.000 0.949 43 T CB 0.661 69.597 68.868 0.113 0.000 0.946 43 T HN 0.261 nan 8.240 nan 0.000 0.453 44 L N 2.236 123.519 121.223 0.100 0.000 2.439 44 L HA 0.319 4.659 4.340 0.000 0.000 0.261 44 L C 0.869 177.804 176.870 0.109 0.000 1.153 44 L CA -0.443 54.453 54.840 0.094 0.000 0.808 44 L CB 0.172 42.278 42.059 0.077 0.000 1.126 44 L HN 0.698 nan 8.230 nan 0.000 0.460 45 D N -0.154 120.302 120.400 0.093 0.000 2.740 45 D HA -0.297 4.343 4.640 0.000 0.000 0.231 45 D C 0.277 176.629 176.300 0.087 0.000 1.194 45 D CA 0.777 54.822 54.000 0.074 0.000 0.673 45 D CB -0.540 40.285 40.800 0.041 0.000 0.995 45 D HN 0.511 nan 8.370 nan 0.000 0.411 46 Y N 0.642 120.949 120.300 0.011 0.000 2.201 46 Y HA 0.328 4.878 4.550 0.000 0.000 0.292 46 Y C 1.390 177.292 175.900 0.003 0.000 1.119 46 Y CA 1.060 59.165 58.100 0.008 0.000 1.127 46 Y CB 0.018 38.483 38.460 0.009 0.000 1.019 46 Y HN 0.269 nan 8.280 nan 0.000 0.514 47 A N 1.784 124.675 122.820 0.118 0.000 2.350 47 A HA 0.205 4.525 4.320 0.000 0.000 0.293 47 A C 0.954 178.528 177.584 -0.017 0.000 1.231 47 A CA -0.536 51.512 52.037 0.018 0.000 0.883 47 A CB 0.206 19.241 19.000 0.058 0.000 1.133 47 A HN 0.374 nan 8.150 nan 0.000 0.533 48 K N 2.307 122.670 120.400 -0.062 0.000 2.155 48 K HA -0.069 4.251 4.320 0.000 0.000 0.203 48 K C 1.149 177.742 176.600 -0.012 0.000 1.052 48 K CA 1.393 57.657 56.287 -0.040 0.000 0.948 48 K CB -0.037 32.428 32.500 -0.059 0.000 0.728 48 K HN 0.696 nan 8.250 nan 0.000 0.448 49 K N 0.672 121.062 120.400 -0.017 0.000 2.487 49 K HA 0.109 4.429 4.320 0.000 0.000 0.192 49 K C 0.428 177.033 176.600 0.009 0.000 1.027 49 K CA -0.150 56.133 56.287 -0.007 0.000 1.054 49 K CB 0.298 32.785 32.500 -0.021 0.000 0.824 49 K HN 0.081 nan 8.250 nan 0.000 0.510 50 A N 0.605 123.434 122.820 0.015 0.000 2.287 50 A HA 0.103 4.423 4.320 0.000 0.000 0.273 50 A C 0.173 177.791 177.584 0.056 0.000 1.091 50 A CA -0.415 51.640 52.037 0.030 0.000 0.817 50 A CB 0.419 19.435 19.000 0.026 0.000 1.069 50 A HN 0.084 nan 8.150 nan 0.000 0.492 51 D N -0.030 120.409 120.400 0.065 0.000 2.123 51 D HA 0.225 4.865 4.640 0.000 0.000 0.200 51 D C 0.905 177.204 176.300 -0.002 0.000 0.976 51 D CA 2.089 56.124 54.000 0.058 0.000 0.831 51 D CB 0.023 40.844 40.800 0.035 0.000 0.974 51 D HN 0.711 nan 8.370 nan 0.000 0.469 52 G N -1.159 107.644 108.800 0.005 0.000 2.682 52 G HA2 0.568 4.528 3.960 0.000 0.000 0.300 52 G HA3 0.568 4.528 3.960 0.000 0.000 0.300 52 G C -1.146 173.775 174.900 0.035 0.000 1.391 52 G CA -0.527 44.578 45.100 0.008 0.000 0.990 52 G HN 0.079 nan 8.290 nan 0.000 0.501 53 S N -0.855 114.876 115.700 0.052 0.000 2.579 53 S HA 0.910 5.380 4.470 0.000 0.000 0.272 53 S C -0.676 173.975 174.600 0.084 0.000 1.141 53 S CA -0.537 57.706 58.200 0.072 0.000 0.843 53 S CB 2.085 65.338 63.200 0.090 0.000 1.122 53 S HN 2.140 nan 8.310 nan 0.000 0.468 54 A N 1.015 123.881 122.820 0.076 0.000 2.465 54 A HA 0.693 5.014 4.320 0.000 0.000 0.292 54 A C -1.571 176.017 177.584 0.006 0.000 1.041 54 A CA -0.567 51.502 52.037 0.053 0.000 0.718 54 A CB 1.256 20.277 19.000 0.034 0.000 1.266 54 A HN 1.061 nan 8.150 nan 0.000 0.403 55 L N 3.565 124.762 121.223 -0.044 0.000 2.262 55 L HA 0.674 5.014 4.340 0.000 0.000 0.288 55 L C -0.979 175.810 176.870 -0.136 0.000 1.035 55 L CA -0.163 54.572 54.840 -0.175 0.000 0.820 55 L CB 1.263 43.037 42.059 -0.476 0.000 1.204 55 L HN 0.431 nan 8.230 nan 0.000 0.424 56 V N 5.574 125.421 119.914 -0.112 0.000 2.417 56 V HA 0.448 4.568 4.120 0.000 0.000 0.291 56 V C -0.140 175.899 176.094 -0.091 0.000 1.024 56 V CA -0.739 61.497 62.300 -0.107 0.000 0.861 56 V CB 1.579 33.351 31.823 -0.085 0.000 0.985 56 V HN 0.631 nan 8.190 nan 0.000 0.436 57 K N 4.669 125.016 120.400 -0.089 0.000 2.464 57 K HA 0.499 4.819 4.320 0.000 0.000 0.252 57 K C -1.157 175.420 176.600 -0.037 0.000 1.000 57 K CA -0.656 55.597 56.287 -0.056 0.000 0.951 57 K CB 1.545 34.018 32.500 -0.045 0.000 1.183 57 K HN 0.424 nan 8.250 nan 0.000 0.445 58 L N 3.596 124.807 121.223 -0.020 0.000 2.283 58 L HA 0.397 4.737 4.340 0.000 0.000 0.281 58 L C 0.661 177.544 176.870 0.022 0.000 1.033 58 L CA 0.826 55.677 54.840 0.018 0.000 0.848 58 L CB 0.262 42.347 42.059 0.043 0.000 1.226 58 L HN 0.867 nan 8.230 nan 0.000 0.429 59 G N 3.712 112.531 108.800 0.031 0.000 2.622 59 G HA2 -0.442 3.518 3.960 0.000 0.000 0.307 59 G HA3 -0.442 3.518 3.960 0.000 0.000 0.307 59 G C 0.717 175.625 174.900 0.013 0.000 1.226 59 G CA 0.768 45.882 45.100 0.024 0.000 0.997 59 G HN 1.115 nan 8.290 nan 0.000 0.551 60 T N -1.718 112.843 114.554 0.013 0.000 3.107 60 T HA 0.401 4.751 4.350 0.000 0.000 0.249 60 T C 1.082 175.784 174.700 0.004 0.000 1.096 60 T CA 1.402 63.511 62.100 0.015 0.000 1.012 60 T CB -0.054 68.832 68.868 0.031 0.000 0.977 60 T HN 0.784 nan 8.240 nan 0.000 0.527 61 T N 3.403 117.946 114.554 -0.018 0.000 2.870 61 T HA 0.468 4.818 4.350 0.000 0.000 0.300 61 T C -0.258 174.419 174.700 -0.038 0.000 0.989 61 T CA 0.056 62.126 62.100 -0.050 0.000 1.139 61 T CB 0.480 69.289 68.868 -0.098 0.000 0.920 61 T HN 0.300 nan 8.240 nan 0.000 0.537 62 M N 3.318 122.899 119.600 -0.031 0.000 2.259 62 M HA 0.492 4.972 4.480 0.000 0.000 0.304 62 M C -1.285 175.004 176.300 -0.018 0.000 1.019 62 M CA -0.850 54.431 55.300 -0.032 0.000 0.922 62 M CB 2.237 34.819 32.600 -0.029 0.000 1.600 62 M HN 0.287 nan 8.290 nan 0.000 0.433 63 V N 4.039 123.937 119.914 -0.027 0.000 2.638 63 V HA 0.541 4.661 4.120 0.000 0.000 0.306 63 V C -1.194 174.896 176.094 -0.006 0.000 1.052 63 V CA -0.804 61.499 62.300 0.006 0.000 0.885 63 V CB 2.374 34.200 31.823 0.005 0.000 0.999 63 V HN 0.699 nan 8.190 nan 0.000 0.424 64 L N 4.494 125.741 121.223 0.040 0.000 2.319 64 L HA 0.920 5.260 4.340 0.000 0.000 0.281 64 L C 0.073 176.989 176.870 0.076 0.000 1.005 64 L CA -0.120 54.735 54.840 0.025 0.000 0.828 64 L CB 1.136 43.203 42.059 0.012 0.000 1.227 64 L HN 0.801 nan 8.230 nan 0.000 0.415 65 A N 3.384 126.240 122.820 0.060 0.000 2.324 65 A HA 0.934 5.254 4.320 0.000 0.000 0.330 65 A C -0.111 177.508 177.584 0.059 0.000 1.165 65 A CA 0.037 52.119 52.037 0.076 0.000 0.813 65 A CB 1.224 20.268 19.000 0.073 0.000 1.197 65 A HN 0.922 nan 8.150 nan 0.000 0.484 66 G N 0.426 109.259 108.800 0.055 0.000 2.701 66 G HA2 0.592 4.552 3.960 0.000 0.000 0.300 66 G HA3 0.592 4.552 3.960 0.000 0.000 0.300 66 G C -0.450 174.488 174.900 0.062 0.000 1.410 66 G CA 0.073 45.199 45.100 0.043 0.000 1.014 66 G HN 1.125 nan 8.290 nan 0.000 0.509 67 T N -1.225 113.366 114.554 0.061 0.000 2.929 67 T HA 0.780 5.130 4.350 0.000 0.000 0.284 67 T C -0.463 174.293 174.700 0.094 0.000 1.014 67 T CA -0.802 61.347 62.100 0.082 0.000 1.051 67 T CB 2.288 71.181 68.868 0.041 0.000 1.028 67 T HN 0.415 nan 8.240 nan 0.000 0.485 68 K N 1.357 121.854 120.400 0.162 0.000 2.581 68 K HA 0.586 4.906 4.320 0.000 0.000 0.249 68 K C -1.735 175.041 176.600 0.294 0.000 0.966 68 K CA -0.650 55.743 56.287 0.177 0.000 0.811 68 K CB 1.161 33.729 32.500 0.114 0.000 1.223 68 K HN 0.450 nan 8.250 nan 0.000 0.438 69 L N 2.621 123.981 121.223 0.229 0.000 2.325 69 L HA 0.552 4.892 4.340 0.000 0.000 0.279 69 L C -0.220 176.933 176.870 0.471 0.000 1.054 69 L CA 0.070 55.080 54.840 0.282 0.000 0.804 69 L CB 1.323 43.360 42.059 -0.036 0.000 1.200 69 L HN 0.655 nan 8.230 nan 0.000 0.436 70 E N 2.381 122.928 120.200 0.577 0.000 2.383 70 E HA 0.492 4.842 4.350 0.000 0.000 0.275 70 E C -1.293 175.503 176.600 0.326 0.000 0.918 70 E CA -0.710 55.966 56.400 0.460 0.000 0.764 70 E CB 2.627 32.595 29.700 0.446 0.000 1.252 70 E HN 0.351 nan 8.360 nan 0.000 0.449 71 I N 2.343 122.955 120.570 0.070 0.000 2.315 71 I HA 0.278 4.448 4.170 0.000 0.000 0.291 71 I C -0.415 175.653 176.117 -0.082 0.000 1.006 71 I CA -0.104 61.090 61.300 -0.177 0.000 1.265 71 I CB 0.709 38.492 38.000 -0.361 0.000 1.387 71 I HN 0.235 nan 8.210 nan 0.000 0.475 72 D N 4.642 124.985 120.400 -0.095 0.000 2.581 72 D HA 0.328 4.968 4.640 0.000 0.000 0.232 72 D C -0.126 176.109 176.300 -0.108 0.000 1.143 72 D CA -0.568 53.383 54.000 -0.081 0.000 0.881 72 D CB 1.843 42.595 40.800 -0.079 0.000 1.500 72 D HN 0.393 nan 8.370 nan 0.000 0.458 73 K N 1.575 121.916 120.400 -0.099 0.000 2.412 73 K HA 0.338 4.658 4.320 0.000 0.000 0.281 73 K C -2.277 174.251 176.600 -0.119 0.000 1.027 73 K CA -0.994 55.237 56.287 -0.093 0.000 0.989 73 K CB -0.728 31.728 32.500 -0.073 0.000 0.935 73 K HN 0.254 nan 8.250 nan 0.000 0.475 74 P HA 0.086 nan 4.420 nan 0.000 0.272 74 P C -0.696 176.577 177.300 -0.045 0.000 1.230 74 P CA -0.407 62.654 63.100 -0.065 0.000 0.788 74 P CB 0.137 31.837 31.700 0.000 0.000 0.949 75 Y N -0.396 119.889 120.300 -0.027 0.000 2.895 75 Y HA -0.027 4.523 4.550 0.000 0.000 0.334 75 Y C 2.422 178.311 175.900 -0.017 0.000 1.261 75 Y CA 1.403 59.490 58.100 -0.021 0.000 1.560 75 Y CB -0.687 37.758 38.460 -0.025 0.000 1.253 75 Y HN 0.561 nan 8.280 nan 0.000 0.582 76 E N 2.275 122.562 120.200 0.145 0.000 2.219 76 E HA -0.233 4.117 4.350 0.000 0.000 0.198 76 E C 1.753 178.397 176.600 0.073 0.000 0.998 76 E CA 1.763 58.211 56.400 0.080 0.000 0.818 76 E CB -1.266 28.468 29.700 0.058 0.000 0.741 76 E HN 0.889 nan 8.360 nan 0.000 0.477 77 D N 0.328 120.783 120.400 0.092 0.000 2.097 77 D HA -0.047 4.593 4.640 0.000 0.000 0.197 77 D C 1.879 178.196 176.300 0.029 0.000 0.984 77 D CA 1.820 55.840 54.000 0.034 0.000 0.826 77 D CB -0.513 40.275 40.800 -0.020 0.000 0.973 77 D HN 0.718 nan 8.370 nan 0.000 0.460 78 T N -2.111 112.482 114.554 0.065 0.000 3.332 78 T HA 0.521 4.871 4.350 0.000 0.000 0.385 78 T C -2.518 172.223 174.700 0.068 0.000 1.695 78 T CA -1.210 60.920 62.100 0.049 0.000 1.397 78 T CB 1.522 70.407 68.868 0.029 0.000 1.100 78 T HN 0.005 nan 8.240 nan 0.000 0.669 79 P HA 0.138 nan 4.420 nan 0.000 0.241 79 P C 0.551 177.864 177.300 0.020 0.000 1.191 79 P CA 0.321 63.440 63.100 0.032 0.000 0.771 79 P CB 0.158 31.870 31.700 0.020 0.000 0.929 80 N N -0.003 118.709 118.700 0.021 0.000 2.467 80 N HA 0.170 4.910 4.740 0.000 0.000 0.278 80 N C -0.419 175.103 175.510 0.020 0.000 1.306 80 N CA 0.103 53.162 53.050 0.015 0.000 0.905 80 N CB 0.368 38.861 38.487 0.010 0.000 1.236 80 N HN 0.228 nan 8.380 nan 0.000 0.509 81 Q N -0.882 118.937 119.800 0.031 0.000 2.340 81 Q HA 0.473 4.813 4.340 0.000 0.000 0.276 81 Q C -0.120 175.908 176.000 0.047 0.000 1.048 81 Q CA -0.926 54.899 55.803 0.037 0.000 0.832 81 Q CB 2.346 31.108 28.738 0.040 0.000 1.373 81 Q HN 0.208 nan 8.270 nan 0.000 0.409 82 G N 1.602 110.432 108.800 0.051 0.000 2.572 82 G HA2 0.241 4.201 3.960 0.000 0.000 0.261 82 G HA3 0.241 4.201 3.960 0.000 0.000 0.261 82 G C -0.326 174.604 174.900 0.049 0.000 1.197 82 G CA -0.333 44.804 45.100 0.062 0.000 0.870 82 G HN 0.499 nan 8.290 nan 0.000 0.548 83 N N -0.591 118.122 118.700 0.022 0.000 2.405 83 N HA 0.412 5.152 4.740 0.000 0.000 0.299 83 N C -1.181 174.287 175.510 -0.069 0.000 1.075 83 N CA -0.548 52.506 53.050 0.006 0.000 0.884 83 N CB 2.465 40.926 38.487 -0.042 0.000 1.194 83 N HN 0.329 nan 8.380 nan 0.000 0.491 84 L N 1.984 123.172 121.223 -0.059 0.000 2.325 84 L HA 0.561 4.901 4.340 0.000 0.000 0.281 84 L C -1.379 175.417 176.870 -0.124 0.000 1.004 84 L CA -0.545 54.239 54.840 -0.093 0.000 0.823 84 L CB 0.907 42.940 42.059 -0.044 0.000 1.236 84 L HN 0.375 nan 8.230 nan 0.000 0.415 85 I N 5.771 126.219 120.570 -0.204 0.000 2.362 85 I HA 0.444 4.614 4.170 0.000 0.000 0.289 85 I C -0.647 175.480 176.117 0.017 0.000 0.994 85 I CA -0.308 60.901 61.300 -0.151 0.000 1.158 85 I CB 1.951 39.705 38.000 -0.410 0.000 1.315 85 I HN 0.287 nan 8.210 nan 0.000 0.451 86 V N 5.824 125.769 119.914 0.052 0.000 2.384 86 V HA 0.513 4.633 4.120 0.000 0.000 0.287 86 V C -0.330 175.835 176.094 0.119 0.000 1.020 86 V CA -0.750 61.603 62.300 0.089 0.000 0.850 86 V CB 1.493 33.350 31.823 0.057 0.000 0.987 86 V HN 0.748 nan 8.190 nan 0.000 0.436 87 N N 3.595 122.391 118.700 0.160 0.000 2.491 87 N HA 0.560 5.300 4.740 0.000 0.000 0.274 87 N C -1.130 174.464 175.510 0.140 0.000 1.023 87 N CA -0.306 52.840 53.050 0.159 0.000 0.902 87 N CB 1.822 40.443 38.487 0.223 0.000 1.267 87 N HN 0.431 nan 8.380 nan 0.000 0.503 88 V N 2.112 122.072 119.914 0.076 0.000 2.617 88 V HA 0.505 4.625 4.120 0.000 0.000 0.298 88 V C -0.105 175.960 176.094 -0.050 0.000 1.048 88 V CA -0.515 61.807 62.300 0.036 0.000 0.964 88 V CB 1.552 33.388 31.823 0.022 0.000 1.004 88 V HN 0.666 nan 8.190 nan 0.000 0.466 89 E N 2.732 122.843 120.200 -0.149 0.000 2.343 89 E HA 0.479 4.829 4.350 0.000 0.000 0.260 89 E C -1.373 175.102 176.600 -0.208 0.000 0.908 89 E CA -0.371 55.836 56.400 -0.322 0.000 0.814 89 E CB 1.151 30.294 29.700 -0.929 0.000 1.302 89 E HN 0.587 nan 8.360 nan 0.000 0.408 90 L N 5.057 126.222 121.223 -0.096 0.000 2.315 90 L HA 0.351 4.691 4.340 0.000 0.000 0.283 90 L C -0.157 176.767 176.870 0.089 0.000 1.089 90 L CA -0.275 54.599 54.840 0.056 0.000 0.833 90 L CB -0.056 41.970 42.059 -0.054 0.000 1.170 90 L HN 0.363 nan 8.230 nan 0.000 0.442 91 L N 5.418 126.731 121.223 0.151 0.000 2.399 91 L HA 0.348 4.688 4.340 0.000 0.000 0.266 91 L C -1.514 175.522 176.870 0.278 0.000 1.114 91 L CA -1.594 53.328 54.840 0.137 0.000 0.804 91 L CB 0.739 42.859 42.059 0.102 0.000 1.146 91 L HN 0.372 nan 8.230 nan 0.000 0.451 92 P HA 0.052 nan 4.420 nan 0.000 0.258 92 P C 0.532 177.891 177.300 0.097 0.000 1.403 92 P CA 0.208 63.429 63.100 0.202 0.000 0.826 92 P CB 0.190 31.975 31.700 0.142 0.000 1.414 93 L N -1.326 119.956 121.223 0.099 0.000 2.463 93 L HA 0.245 4.585 4.340 0.000 0.000 0.219 93 L C 2.354 179.247 176.870 0.038 0.000 1.088 93 L CA 0.830 55.705 54.840 0.059 0.000 0.849 93 L CB -1.505 40.601 42.059 0.079 0.000 1.012 93 L HN -0.065 nan 8.230 nan 0.000 0.468 94 A N -1.648 121.208 122.820 0.060 0.000 1.929 94 A HA -0.056 4.264 4.320 0.000 0.000 0.216 94 A C 0.421 177.964 177.584 -0.068 0.000 1.176 94 A CA 1.282 53.349 52.037 0.050 0.000 0.628 94 A CB -0.173 18.949 19.000 0.203 0.000 0.816 94 A HN 0.269 nan 8.150 nan 0.000 0.444 95 Y N -1.264 118.680 120.300 -0.594 0.000 2.581 95 Y HA 0.304 4.854 4.550 -0.000 0.000 0.337 95 Y C 0.900 176.559 175.900 -0.402 0.000 1.108 95 Y CA -1.109 56.560 58.100 -0.718 0.000 1.033 95 Y CB 1.215 38.747 38.460 -1.546 0.000 1.318 95 Y HN 0.317 nan 8.280 nan 0.000 0.459 96 E N -0.472 119.340 120.200 -0.648 0.000 2.110 96 E HA -0.145 4.205 4.350 0.000 0.000 0.193 96 E C 1.161 177.652 176.600 -0.180 0.000 0.988 96 E CA 1.993 58.166 56.400 -0.379 0.000 0.804 96 E CB -0.391 29.057 29.700 -0.420 0.000 0.745 96 E HN 0.713 nan 8.360 nan 0.000 0.458 97 T N 0.881 115.362 114.554 -0.121 0.000 2.788 97 T HA -0.057 4.293 4.350 0.000 0.000 0.268 97 T C 0.290 175.215 174.700 0.376 0.000 1.044 97 T CA 0.560 62.789 62.100 0.214 0.000 1.139 97 T CB -0.250 68.904 68.868 0.476 0.000 0.867 97 T HN 0.022 nan 8.240 nan 0.000 0.454 98 F N 2.331 122.329 119.950 0.079 0.000 2.529 98 F HA 0.489 5.016 4.527 -0.000 0.000 0.365 98 F C 0.892 176.706 175.800 0.023 0.000 1.102 98 F CA -1.567 56.462 58.000 0.048 0.000 1.271 98 F CB -0.474 38.567 39.000 0.069 0.000 1.120 98 F HN 0.146 nan 8.300 nan 0.000 0.579 99 E N 4.433 124.738 120.200 0.175 0.000 2.302 99 E HA 0.652 5.002 4.350 0.000 0.000 0.255 99 E C -2.392 174.254 176.600 0.076 0.000 1.099 99 E CA -1.540 54.915 56.400 0.092 0.000 0.929 99 E CB 0.120 29.847 29.700 0.045 0.000 1.203 99 E HN 0.395 nan 8.360 nan 0.000 0.459 100 P HA 0.574 nan 4.420 nan 0.000 0.346 100 P C 0.485 177.792 177.300 0.013 0.000 1.325 100 P CA 0.696 63.817 63.100 0.035 0.000 0.803 100 P CB -0.123 31.599 31.700 0.036 0.000 1.856 101 G N -0.430 108.378 108.800 0.013 0.000 2.825 101 G HA2 -0.085 3.875 3.960 0.000 0.000 0.686 101 G HA3 -0.085 3.875 3.960 0.000 0.000 0.686 101 G C -2.593 172.305 174.900 -0.004 0.000 1.362 101 G CA -0.702 44.402 45.100 0.006 0.000 0.975 101 G HN 0.515 nan 8.290 nan 0.000 0.594 102 P HA 0.164 nan 4.420 nan 0.000 0.265 102 P C -1.595 175.696 177.300 -0.015 0.000 1.167 102 P CA -0.236 62.863 63.100 -0.001 0.000 0.760 102 P CB -0.167 31.541 31.700 0.014 0.000 0.783 103 P HA -0.047 nan 4.420 nan 0.000 0.271 103 P C -0.167 177.109 177.300 -0.040 0.000 1.212 103 P CA 0.470 63.544 63.100 -0.044 0.000 0.788 103 P CB 0.344 32.023 31.700 -0.034 0.000 0.865 104 D N -0.764 119.599 120.400 -0.062 0.000 2.668 104 D HA 0.129 4.769 4.640 0.000 0.000 0.249 104 D C 0.879 177.144 176.300 -0.058 0.000 1.150 104 D CA -0.462 53.501 54.000 -0.061 0.000 1.090 104 D CB 0.227 40.975 40.800 -0.087 0.000 1.244 104 D HN 0.387 nan 8.370 nan 0.000 0.636 105 E N -0.589 119.576 120.200 -0.058 0.000 2.058 105 E HA -0.187 4.163 4.350 0.000 0.000 0.194 105 E C 1.567 178.136 176.600 -0.052 0.000 0.997 105 E CA 1.197 57.569 56.400 -0.048 0.000 0.801 105 E CB 0.030 29.703 29.700 -0.045 0.000 0.746 105 E HN 0.306 nan 8.360 nan 0.000 0.450 106 N N 0.488 119.143 118.700 -0.076 0.000 2.084 106 N HA -0.162 4.578 4.740 0.000 0.000 0.190 106 N C 1.739 177.217 175.510 -0.054 0.000 1.030 106 N CA 1.308 54.316 53.050 -0.068 0.000 0.849 106 N CB -0.521 37.900 38.487 -0.110 0.000 1.012 106 N HN 0.181 nan 8.380 nan 0.000 0.423 107 A N 1.797 124.574 122.820 -0.071 0.000 1.845 107 A HA -0.083 4.237 4.320 0.000 0.000 0.215 107 A C 2.406 179.974 177.584 -0.027 0.000 1.195 107 A CA 1.064 53.069 52.037 -0.053 0.000 0.616 107 A CB -0.900 18.057 19.000 -0.071 0.000 0.832 107 A HN 0.190 nan 8.150 nan 0.000 0.443 108 I N -0.526 120.029 120.570 -0.026 0.000 2.151 108 I HA -0.320 3.850 4.170 0.000 0.000 0.243 108 I C 2.667 178.778 176.117 -0.011 0.000 1.080 108 I CA 1.985 63.279 61.300 -0.011 0.000 1.339 108 I CB -0.351 37.643 38.000 -0.011 0.000 1.039 108 I HN 0.532 nan 8.210 nan 0.000 0.409 109 E N 1.043 121.232 120.200 -0.019 0.000 2.058 109 E HA -0.241 4.109 4.350 0.000 0.000 0.194 109 E C 2.382 178.974 176.600 -0.015 0.000 0.997 109 E CA 1.365 57.754 56.400 -0.019 0.000 0.801 109 E CB -0.063 29.623 29.700 -0.023 0.000 0.746 109 E HN 0.454 nan 8.360 nan 0.000 0.450 110 L N 0.356 121.572 121.223 -0.012 0.000 2.012 110 L HA -0.216 4.124 4.340 0.000 0.000 0.210 110 L C 2.692 179.564 176.870 0.004 0.000 1.073 110 L CA 1.330 56.167 54.840 -0.005 0.000 0.748 110 L CB -0.471 41.586 42.059 -0.003 0.000 0.891 110 L HN 0.179 nan 8.230 nan 0.000 0.431 111 A N 0.060 122.885 122.820 0.009 0.000 1.883 111 A HA -0.228 4.092 4.320 0.000 0.000 0.217 111 A C 2.368 179.961 177.584 0.015 0.000 1.186 111 A CA 1.731 53.782 52.037 0.022 0.000 0.624 111 A CB -0.519 18.500 19.000 0.033 0.000 0.822 111 A HN 0.349 nan 8.150 nan 0.000 0.444 112 R N -0.850 119.653 120.500 0.004 0.000 2.092 112 R HA -0.048 4.292 4.340 0.000 0.000 0.231 112 R C 2.003 178.298 176.300 -0.009 0.000 1.119 112 R CA 1.316 57.414 56.100 -0.004 0.000 0.970 112 R CB -0.529 29.765 30.300 -0.010 0.000 0.864 112 R HN 0.393 nan 8.270 nan 0.000 0.440 113 V N 0.489 120.396 119.914 -0.012 0.000 2.358 113 V HA -0.187 3.933 4.120 0.000 0.000 0.246 113 V C 2.301 178.390 176.094 -0.008 0.000 1.047 113 V CA 1.434 63.723 62.300 -0.019 0.000 1.035 113 V CB -0.162 31.645 31.823 -0.027 0.000 0.658 113 V HN 0.111 nan 8.190 nan 0.000 0.452 114 V N 0.277 120.193 119.914 0.004 0.000 2.307 114 V HA -0.274 3.846 4.120 0.000 0.000 0.245 114 V C 2.426 178.531 176.094 0.018 0.000 1.045 114 V CA 2.335 64.645 62.300 0.017 0.000 1.024 114 V CB -0.650 31.189 31.823 0.027 0.000 0.651 114 V HN 0.688 nan 8.190 nan 0.000 0.449 115 D N 0.186 120.594 120.400 0.014 0.000 2.106 115 D HA -0.253 4.387 4.640 0.000 0.000 0.191 115 D C 2.326 178.628 176.300 0.003 0.000 0.997 115 D CA 1.746 55.752 54.000 0.009 0.000 0.834 115 D CB -0.040 40.762 40.800 0.003 0.000 0.956 115 D HN 0.356 nan 8.370 nan 0.000 0.448 116 R N -0.102 120.396 120.500 -0.003 0.000 2.152 116 R HA -0.067 4.273 4.340 0.000 0.000 0.232 116 R C 2.447 178.748 176.300 0.002 0.000 1.117 116 R CA 1.347 57.443 56.100 -0.007 0.000 0.981 116 R CB -0.040 30.250 30.300 -0.017 0.000 0.870 116 R HN 0.247 nan 8.270 nan 0.000 0.451 117 S N -0.244 115.461 115.700 0.009 0.000 2.528 117 S HA 0.084 4.554 4.470 0.000 0.000 0.219 117 S C 1.820 176.449 174.600 0.050 0.000 0.985 117 S CA 0.153 58.366 58.200 0.023 0.000 0.914 117 S CB 0.054 63.263 63.200 0.015 0.000 0.776 117 S HN 0.166 nan 8.310 nan 0.000 0.526 118 L N 0.677 121.924 121.223 0.041 0.000 2.168 118 L HA 0.242 4.582 4.340 0.000 0.000 0.203 118 L C 2.988 179.876 176.870 0.030 0.000 1.078 118 L CA 0.795 55.662 54.840 0.045 0.000 0.780 118 L CB -0.315 41.763 42.059 0.032 0.000 0.939 118 L HN 0.255 nan 8.230 nan 0.000 0.451 119 R N 0.323 120.832 120.500 0.015 0.000 2.062 119 R HA -0.129 4.211 4.340 0.000 0.000 0.229 119 R C 1.620 177.926 176.300 0.010 0.000 1.128 119 R CA 1.617 57.718 56.100 0.002 0.000 0.960 119 R CB 0.018 30.313 30.300 -0.009 0.000 0.855 119 R HN 0.253 nan 8.270 nan 0.000 0.432 120 D N -0.123 120.287 120.400 0.017 0.000 2.269 120 D HA -0.082 4.558 4.640 0.000 0.000 0.208 120 D C 1.683 178.014 176.300 0.051 0.000 0.963 120 D CA 1.316 55.329 54.000 0.022 0.000 0.864 120 D CB 0.154 40.961 40.800 0.012 0.000 0.936 120 D HN 0.316 nan 8.370 nan 0.000 0.505 121 S N -0.081 115.667 115.700 0.079 0.000 2.528 121 S HA 0.013 4.483 4.470 0.000 0.000 0.219 121 S C 1.071 175.775 174.600 0.174 0.000 0.985 121 S CA -0.092 58.203 58.200 0.158 0.000 0.914 121 S CB 0.106 63.437 63.200 0.218 0.000 0.776 121 S HN 0.050 nan 8.310 nan 0.000 0.526 122 K N -0.133 120.304 120.400 0.063 0.000 3.193 122 K HA -0.263 4.057 4.320 0.000 0.000 0.294 122 K C 1.288 177.797 176.600 -0.153 0.000 1.185 122 K CA 0.564 56.837 56.287 -0.023 0.000 0.866 122 K CB -2.045 30.447 32.500 -0.014 0.000 1.227 122 K HN 0.619 nan 8.250 nan 0.000 0.467 123 A N 0.508 123.281 122.820 -0.080 0.000 1.948 123 A HA -0.131 4.189 4.320 0.000 0.000 0.220 123 A C 1.018 178.474 177.584 -0.213 0.000 1.177 123 A CA 1.399 53.321 52.037 -0.192 0.000 0.636 123 A CB -0.025 19.036 19.000 0.101 0.000 0.815 123 A HN 0.303 nan 8.150 nan 0.000 0.449 124 L N 0.070 121.217 121.223 -0.126 0.000 2.305 124 L HA 0.486 4.826 4.340 0.000 0.000 0.284 124 L C -1.116 175.689 176.870 -0.109 0.000 1.013 124 L CA -0.719 54.042 54.840 -0.132 0.000 0.819 124 L CB 1.463 43.465 42.059 -0.095 0.000 1.227 124 L HN 0.085 nan 8.230 nan 0.000 0.417 125 D N 4.451 124.780 120.400 -0.119 0.000 2.393 125 D HA 0.154 4.794 4.640 0.000 0.000 0.232 125 D C 1.053 177.324 176.300 -0.049 0.000 1.192 125 D CA 0.150 54.101 54.000 -0.081 0.000 0.882 125 D CB 0.742 41.492 40.800 -0.084 0.000 1.038 125 D HN 0.649 nan 8.370 nan 0.000 0.499 126 L N 2.440 123.645 121.223 -0.030 0.000 2.291 126 L HA -0.098 4.242 4.340 0.000 0.000 0.214 126 L C 2.390 179.265 176.870 0.009 0.000 1.120 126 L CA 1.062 55.898 54.840 -0.006 0.000 0.799 126 L CB -0.392 41.666 42.059 -0.001 0.000 0.925 126 L HN 0.440 nan 8.230 nan 0.000 0.446 127 T N -3.609 110.945 114.554 0.000 0.000 2.995 127 T HA -0.129 4.221 4.350 0.000 0.000 0.269 127 T C 1.611 176.319 174.700 0.013 0.000 1.091 127 T CA 0.664 62.768 62.100 0.007 0.000 1.128 127 T CB -0.126 68.742 68.868 0.001 0.000 0.891 127 T HN 0.243 nan 8.240 nan 0.000 0.492 128 K N 0.414 120.819 120.400 0.008 0.000 2.417 128 K HA 0.359 4.679 4.320 0.000 0.000 0.196 128 K C 0.886 177.519 176.600 0.054 0.000 1.023 128 K CA -0.040 56.257 56.287 0.016 0.000 1.122 128 K CB 0.041 32.536 32.500 -0.009 0.000 0.850 128 K HN 0.365 nan 8.250 nan 0.000 0.521 129 L N 1.067 122.337 121.223 0.077 0.000 2.700 129 L HA 0.123 4.463 4.340 0.000 0.000 0.234 129 L C -0.175 176.804 176.870 0.182 0.000 1.156 129 L CA -0.255 54.693 54.840 0.179 0.000 0.946 129 L CB 0.732 42.887 42.059 0.159 0.000 1.216 129 L HN -0.152 nan 8.230 nan 0.000 0.493 130 V N 0.763 120.731 119.914 0.090 0.000 2.488 130 V HA 0.146 4.266 4.120 0.000 0.000 0.277 130 V C 1.101 177.200 176.094 0.009 0.000 1.046 130 V CA 0.003 62.321 62.300 0.029 0.000 0.986 130 V CB 1.445 33.277 31.823 0.015 0.000 0.989 130 V HN 0.179 nan 8.190 nan 0.000 0.475 131 I N 3.068 123.596 120.570 -0.070 0.000 3.716 131 I HA 0.226 4.396 4.170 0.000 0.000 0.229 131 I C 1.415 177.494 176.117 -0.063 0.000 1.022 131 I CA 0.677 61.922 61.300 -0.093 0.000 1.503 131 I CB -0.242 37.620 38.000 -0.229 0.000 1.378 131 I HN 0.659 nan 8.210 nan 0.000 0.449 132 E N 3.150 123.301 120.200 -0.081 0.000 2.089 132 E HA 0.348 4.698 4.350 0.000 0.000 0.284 132 E C -2.534 174.039 176.600 -0.045 0.000 1.023 132 E CA -2.269 54.098 56.400 -0.054 0.000 0.819 132 E CB -0.631 29.034 29.700 -0.058 0.000 1.076 132 E HN 0.130 nan 8.360 nan 0.000 0.396 133 P HA 0.140 nan 4.420 nan 0.000 0.262 133 P C 1.300 178.588 177.300 -0.020 0.000 1.182 133 P CA 1.718 64.807 63.100 -0.019 0.000 0.761 133 P CB 1.110 32.804 31.700 -0.011 0.000 0.795 134 G N 1.476 110.266 108.800 -0.017 0.000 2.382 134 G HA2 -0.431 3.529 3.960 0.000 0.000 0.259 134 G HA3 -0.431 3.529 3.960 0.000 0.000 0.259 134 G C 1.266 176.150 174.900 -0.026 0.000 1.009 134 G CA 1.130 46.221 45.100 -0.015 0.000 0.625 134 G HN 0.803 nan 8.290 nan 0.000 0.541 135 K N -0.540 119.838 120.400 -0.037 0.000 2.141 135 K HA 0.697 5.017 4.320 0.000 0.000 0.202 135 K C 1.362 177.921 176.600 -0.069 0.000 1.045 135 K CA 2.097 58.355 56.287 -0.048 0.000 0.971 135 K CB -0.111 32.362 32.500 -0.046 0.000 0.795 135 K HN 2.080 nan 8.250 nan 0.000 0.459 136 S N -0.526 115.121 115.700 -0.088 0.000 2.572 136 S HA 0.599 5.069 4.470 0.000 0.000 0.274 136 S C -0.556 173.947 174.600 -0.160 0.000 1.150 136 S CA -0.125 57.995 58.200 -0.133 0.000 0.944 136 S CB 0.843 63.945 63.200 -0.164 0.000 1.071 136 S HN 1.101 nan 8.310 nan 0.000 0.479 137 V N -0.790 119.024 119.914 -0.166 0.000 3.141 137 V HA 0.805 4.925 4.120 0.000 0.000 0.312 137 V C -1.187 174.811 176.094 -0.161 0.000 1.157 137 V CA -1.532 60.684 62.300 -0.140 0.000 1.041 137 V CB 0.861 32.662 31.823 -0.037 0.000 1.071 137 V HN 0.980 nan 8.190 nan 0.000 0.441 138 W N 0.371 121.659 121.300 -0.020 0.000 2.287 138 W HA 0.604 5.264 4.660 -0.000 0.000 0.313 138 W C 0.346 176.835 176.519 -0.050 0.000 1.267 138 W CA 0.043 57.378 57.345 -0.016 0.000 1.201 138 W CB 1.390 30.843 29.460 -0.011 0.000 1.196 138 W HN 0.611 nan 8.180 nan 0.000 0.536 139 T N 3.317 118.012 114.554 0.235 0.000 2.758 139 T HA 0.306 4.656 4.350 0.000 0.000 0.285 139 T C -0.484 174.215 174.700 -0.003 0.000 0.981 139 T CA -0.598 61.499 62.100 -0.005 0.000 0.965 139 T CB 0.719 69.496 68.868 -0.153 0.000 0.927 139 T HN 0.053 nan 8.240 nan 0.000 0.448 140 V N 4.753 124.611 119.914 -0.092 0.000 2.320 140 V HA 0.255 4.375 4.120 0.000 0.000 0.265 140 V C -0.577 175.460 176.094 -0.095 0.000 1.048 140 V CA -0.992 61.286 62.300 -0.037 0.000 0.865 140 V CB -0.004 31.798 31.823 -0.035 0.000 1.043 140 V HN 0.840 nan 8.190 nan 0.000 0.474 141 W N 5.621 126.955 121.300 0.055 0.000 2.358 141 W HA 0.521 5.181 4.660 -0.000 0.000 0.307 141 W C -0.186 176.359 176.519 0.043 0.000 1.203 141 W CA -0.474 56.903 57.345 0.055 0.000 1.279 141 W CB 0.865 30.359 29.460 0.056 0.000 1.264 141 W HN 0.348 nan 8.180 nan 0.000 0.474 142 L N 5.515 126.883 121.223 0.242 0.000 2.272 142 L HA 0.434 4.774 4.340 0.000 0.000 0.289 142 L C -0.675 176.321 176.870 0.210 0.000 1.032 142 L CA -0.269 54.676 54.840 0.176 0.000 0.810 142 L CB 0.636 42.761 42.059 0.109 0.000 1.205 142 L HN 0.300 nan 8.230 nan 0.000 0.422 143 D N 5.028 125.541 120.400 0.188 0.000 2.471 143 D HA 0.324 4.964 4.640 0.000 0.000 0.245 143 D C -1.002 175.442 176.300 0.240 0.000 1.116 143 D CA -0.135 54.001 54.000 0.227 0.000 0.853 143 D CB 2.424 43.328 40.800 0.174 0.000 1.123 143 D HN 0.225 nan 8.370 nan 0.000 0.540 144 V N 3.548 123.639 119.914 0.294 0.000 2.357 144 V HA 0.236 4.356 4.120 0.000 0.000 0.284 144 V C -0.887 175.429 176.094 0.371 0.000 1.018 144 V CA -0.610 61.846 62.300 0.260 0.000 0.841 144 V CB 0.803 32.712 31.823 0.143 0.000 0.991 144 V HN 0.380 nan 8.190 nan 0.000 0.437 145 Y N 3.448 123.777 120.300 0.049 0.000 2.328 145 Y HA 0.511 5.062 4.550 0.000 0.000 0.333 145 Y C 0.121 176.052 175.900 0.052 0.000 0.958 145 Y CA -1.012 57.122 58.100 0.056 0.000 1.167 145 Y CB 2.062 40.556 38.460 0.057 0.000 1.151 145 Y HN 0.391 nan 8.280 nan 0.000 0.470 146 V N 6.353 126.333 119.914 0.111 0.000 2.408 146 V HA 0.128 4.248 4.120 0.000 0.000 0.267 146 V C 0.761 176.936 176.094 0.134 0.000 1.047 146 V CA -0.017 62.347 62.300 0.107 0.000 0.937 146 V CB 0.768 32.659 31.823 0.114 0.000 0.999 146 V HN 0.809 nan 8.190 nan 0.000 0.472 147 L N 2.107 123.393 121.223 0.106 0.000 2.470 147 L HA 0.447 4.787 4.340 0.000 0.000 0.219 147 L C 0.203 177.124 176.870 0.085 0.000 1.071 147 L CA 0.507 55.407 54.840 0.100 0.000 0.850 147 L CB 0.335 42.436 42.059 0.071 0.000 1.040 147 L HN 0.547 nan 8.230 nan 0.000 0.475 148 D N -0.957 119.487 120.400 0.073 0.000 2.763 148 D HA 0.186 4.826 4.640 0.000 0.000 0.235 148 D C -1.600 174.748 176.300 0.080 0.000 1.334 148 D CA -0.425 53.617 54.000 0.071 0.000 0.950 148 D CB 1.392 42.215 40.800 0.038 0.000 1.433 148 D HN -0.097 nan 8.370 nan 0.000 0.580 149 Y N 2.141 122.436 120.300 -0.008 0.000 2.535 149 Y HA 0.462 5.012 4.550 0.000 0.000 0.349 149 Y C 1.257 177.132 175.900 -0.043 0.000 0.992 149 Y CA 0.006 58.079 58.100 -0.045 0.000 1.248 149 Y CB 1.097 39.428 38.460 -0.213 0.000 1.124 149 Y HN 0.550 nan 8.280 nan 0.000 0.520 150 G N 2.837 111.618 108.800 -0.032 0.000 3.159 150 G HA2 0.429 4.389 3.960 0.000 0.000 0.232 150 G HA3 0.429 4.389 3.960 0.000 0.000 0.232 150 G C 0.380 175.281 174.900 0.003 0.000 1.116 150 G CA 0.171 45.286 45.100 0.025 0.000 0.767 150 G HN 1.131 nan 8.290 nan 0.000 0.547 151 G N 0.288 109.020 108.800 -0.112 0.000 2.663 151 G HA2 0.174 4.134 3.960 0.000 0.000 0.686 151 G HA3 0.174 4.134 3.960 0.000 0.000 0.686 151 G C -0.050 174.760 174.900 -0.149 0.000 1.246 151 G CA 0.072 45.138 45.100 -0.056 0.000 0.795 151 G HN 1.290 nan 8.290 nan 0.000 0.627 152 N N -1.220 117.425 118.700 -0.092 0.000 2.667 152 N HA -0.165 4.575 4.740 0.000 0.000 0.263 152 N C 1.312 176.750 175.510 -0.121 0.000 1.038 152 N CA 1.633 54.638 53.050 -0.074 0.000 0.749 152 N CB -0.838 37.623 38.487 -0.042 0.000 0.892 152 N HN 1.432 nan 8.380 nan 0.000 0.546 153 V N 0.617 120.406 119.914 -0.208 0.000 2.548 153 V HA -0.165 3.955 4.120 0.000 0.000 0.249 153 V C 2.308 178.350 176.094 -0.086 0.000 1.055 153 V CA 1.454 63.621 62.300 -0.222 0.000 1.065 153 V CB -0.466 31.152 31.823 -0.341 0.000 0.681 153 V HN 0.579 nan 8.190 nan 0.000 0.462 154 L N 0.887 122.081 121.223 -0.048 0.000 2.013 154 L HA -0.233 4.107 4.340 0.000 0.000 0.212 154 L C 2.063 178.940 176.870 0.011 0.000 1.073 154 L CA 2.266 57.099 54.840 -0.012 0.000 0.753 154 L CB -0.950 41.105 42.059 -0.006 0.000 0.890 154 L HN 0.319 nan 8.230 nan 0.000 0.432 155 D N -0.227 120.194 120.400 0.034 0.000 2.117 155 D HA -0.127 4.513 4.640 0.000 0.000 0.197 155 D C 2.198 178.526 176.300 0.047 0.000 0.987 155 D CA 1.528 55.574 54.000 0.076 0.000 0.829 155 D CB -0.339 40.564 40.800 0.171 0.000 0.961 155 D HN 0.511 nan 8.370 nan 0.000 0.460 156 A N 0.122 122.955 122.820 0.023 0.000 2.015 156 A HA -0.154 4.166 4.320 0.000 0.000 0.219 156 A C 2.423 180.004 177.584 -0.004 0.000 1.163 156 A CA 1.049 53.085 52.037 -0.002 0.000 0.646 156 A CB -0.768 18.216 19.000 -0.026 0.000 0.806 156 A HN 0.337 nan 8.150 nan 0.000 0.448 157 C N -1.470 117.831 119.300 0.002 0.000 2.489 157 C HA -0.051 4.409 4.460 0.000 0.000 0.279 157 C C 2.979 177.985 174.990 0.026 0.000 1.266 157 C CA 1.370 60.398 59.018 0.016 0.000 1.707 157 C CB -1.405 26.345 27.740 0.017 0.000 2.059 157 C HN 0.630 nan 8.230 nan 0.000 0.481 158 T N 2.072 116.643 114.554 0.027 0.000 2.620 158 T HA -0.223 4.127 4.350 0.000 0.000 0.267 158 T C 1.678 176.397 174.700 0.032 0.000 1.044 158 T CA 1.717 63.838 62.100 0.036 0.000 1.161 158 T CB -0.479 68.413 68.868 0.040 0.000 0.862 158 T HN 0.455 nan 8.240 nan 0.000 0.438 159 L N 0.623 121.854 121.223 0.013 0.000 1.994 159 L HA -0.117 4.223 4.340 0.000 0.000 0.208 159 L C 3.135 180.005 176.870 -0.001 0.000 1.071 159 L CA 1.462 56.297 54.840 -0.008 0.000 0.745 159 L CB -0.861 41.171 42.059 -0.044 0.000 0.892 159 L HN 0.265 nan 8.230 nan 0.000 0.431 160 A N -0.585 122.235 122.820 -0.000 0.000 1.940 160 A HA -0.209 4.112 4.320 0.000 0.000 0.219 160 A C 2.499 180.107 177.584 0.039 0.000 1.176 160 A CA 2.205 54.248 52.037 0.010 0.000 0.631 160 A CB -0.570 18.437 19.000 0.012 0.000 0.814 160 A HN 0.417 nan 8.150 nan 0.000 0.446 161 S N -0.578 115.151 115.700 0.049 0.000 2.335 161 S HA -0.119 4.351 4.470 0.000 0.000 0.216 161 S C 1.935 176.585 174.600 0.083 0.000 1.032 161 S CA 1.333 59.571 58.200 0.064 0.000 1.000 161 S CB -0.635 62.602 63.200 0.061 0.000 0.928 161 S HN 0.335 nan 8.310 nan 0.000 0.434 162 V N 2.317 122.288 119.914 0.095 0.000 2.278 162 V HA -0.296 3.824 4.120 0.000 0.000 0.251 162 V C 2.632 178.851 176.094 0.207 0.000 1.062 162 V CA 1.950 64.346 62.300 0.161 0.000 1.038 162 V CB -1.243 30.658 31.823 0.130 0.000 0.646 162 V HN 0.554 nan 8.190 nan 0.000 0.447 163 A N -0.318 122.569 122.820 0.112 0.000 1.902 163 A HA -0.112 4.208 4.320 0.000 0.000 0.217 163 A C 2.433 180.088 177.584 0.117 0.000 1.181 163 A CA 2.141 54.238 52.037 0.099 0.000 0.623 163 A CB -0.825 18.194 19.000 0.032 0.000 0.818 163 A HN 0.605 nan 8.150 nan 0.000 0.443 164 A N -0.258 122.614 122.820 0.087 0.000 1.902 164 A HA -0.060 4.260 4.320 0.000 0.000 0.217 164 A C 2.178 179.795 177.584 0.055 0.000 1.181 164 A CA 1.549 53.627 52.037 0.068 0.000 0.623 164 A CB -0.623 18.413 19.000 0.060 0.000 0.818 164 A HN 0.479 nan 8.150 nan 0.000 0.443 165 L N -2.469 118.789 121.223 0.058 0.000 2.046 165 L HA -0.195 4.145 4.340 0.000 0.000 0.208 165 L C 2.522 179.347 176.870 -0.074 0.000 1.077 165 L CA 1.410 56.239 54.840 -0.020 0.000 0.747 165 L CB -0.610 41.428 42.059 -0.035 0.000 0.896 165 L HN 0.448 nan 8.230 nan 0.000 0.432 166 Y N -0.464 119.823 120.300 -0.021 0.000 2.352 166 Y HA -0.183 4.367 4.550 0.000 0.000 0.292 166 Y C 2.489 178.371 175.900 -0.029 0.000 1.136 166 Y CA 1.309 59.395 58.100 -0.023 0.000 1.227 166 Y CB -0.257 38.200 38.460 -0.005 0.000 0.991 166 Y HN 0.265 nan 8.280 nan 0.000 0.545 167 N N -0.307 118.452 118.700 0.098 0.000 2.463 167 N HA -0.057 4.683 4.740 0.000 0.000 0.181 167 N C -0.247 175.249 175.510 -0.023 0.000 1.078 167 N CA 0.284 53.360 53.050 0.044 0.000 0.902 167 N CB 0.167 38.686 38.487 0.054 0.000 0.970 167 N HN 0.115 nan 8.380 nan 0.000 0.451 168 T N 1.593 116.108 114.554 -0.064 0.000 2.870 168 T HA 0.122 4.472 4.350 0.000 0.000 0.300 168 T C -0.043 174.537 174.700 -0.201 0.000 0.989 168 T CA 0.243 62.268 62.100 -0.126 0.000 1.139 168 T CB 1.142 69.924 68.868 -0.144 0.000 0.920 168 T HN -0.013 nan 8.240 nan 0.000 0.537 169 K N 2.533 122.772 120.400 -0.270 0.000 2.213 169 K HA 0.512 4.832 4.320 0.000 0.000 0.270 169 K C -0.555 175.632 176.600 -0.689 0.000 1.002 169 K CA -0.482 55.549 56.287 -0.427 0.000 0.868 169 K CB 1.248 33.484 32.500 -0.441 0.000 1.093 169 K HN 0.334 nan 8.250 nan 0.000 0.454 170 V N 4.102 123.650 119.914 -0.611 0.000 2.686 170 V HA 0.333 4.453 4.120 0.000 0.000 0.295 170 V C -0.296 175.434 176.094 -0.607 0.000 1.057 170 V CA -0.603 61.308 62.300 -0.649 0.000 1.012 170 V CB 0.445 31.990 31.823 -0.463 0.000 1.006 170 V HN 0.581 nan 8.190 nan 0.000 0.477 171 Y N 0.690 120.924 120.300 -0.110 0.000 2.631 171 Y HA 0.633 5.183 4.550 0.000 0.000 0.328 171 Y C 0.750 176.738 175.900 0.146 0.000 1.118 171 Y CA -0.863 57.265 58.100 0.046 0.000 1.206 171 Y CB 0.891 39.401 38.460 0.083 0.000 1.337 171 Y HN 0.602 nan 8.280 nan 0.000 0.515 172 K N 0.253 120.845 120.400 0.320 0.000 2.382 172 K HA 0.522 4.842 4.320 0.000 0.000 0.275 172 K C -0.800 175.935 176.600 0.224 0.000 1.009 172 K CA -0.379 56.037 56.287 0.215 0.000 0.970 172 K CB -0.242 32.345 32.500 0.145 0.000 0.934 172 K HN 0.534 nan 8.250 nan 0.000 0.479 173 V N 0.701 120.716 119.914 0.168 0.000 2.250 173 V HA 0.519 4.639 4.120 0.000 0.000 0.268 173 V C 0.484 176.607 176.094 0.048 0.000 1.043 173 V CA -0.678 61.690 62.300 0.112 0.000 0.814 173 V CB 0.123 32.001 31.823 0.091 0.000 1.072 173 V HN 0.952 nan 8.190 nan 0.000 0.451 174 E N 2.267 122.490 120.200 0.038 0.000 2.159 174 E HA 0.522 4.872 4.350 0.000 0.000 0.272 174 E C 0.381 176.980 176.600 -0.002 0.000 1.138 174 E CA 0.552 56.963 56.400 0.019 0.000 0.915 174 E CB 0.386 30.097 29.700 0.018 0.000 1.028 174 E HN 1.096 nan 8.360 nan 0.000 0.423 181 S N 0.246 115.929 115.700 -0.028 0.000 2.570 181 S HA 0.856 5.326 4.470 0.000 0.000 0.286 181 S C -0.476 174.126 174.600 0.004 0.000 1.099 181 S CA -0.176 58.015 58.200 -0.015 0.000 0.913 181 S CB 1.594 64.789 63.200 -0.008 0.000 1.085 181 S HN 1.621 nan 8.310 nan 0.000 0.480 182 V N 2.607 122.536 119.914 0.025 0.000 2.644 182 V HA 0.523 4.643 4.120 0.000 0.000 0.295 182 V C 0.313 176.434 176.094 0.044 0.000 1.053 182 V CA -1.014 61.336 62.300 0.084 0.000 0.987 182 V CB 1.471 33.381 31.823 0.144 0.000 1.006 182 V HN 0.902 nan 8.190 nan 0.000 0.472 183 N N 2.688 121.426 118.700 0.063 0.000 2.569 183 N HA 0.266 5.006 4.740 0.000 0.000 0.254 183 N C 0.010 175.456 175.510 -0.108 0.000 1.004 183 N CA -0.560 52.488 53.050 -0.004 0.000 0.904 183 N CB 1.102 39.608 38.487 0.032 0.000 1.165 183 N HN 0.644 nan 8.380 nan 0.000 0.513 184 K N 2.077 122.302 120.400 -0.292 0.000 2.627 184 K HA 0.058 4.378 4.320 0.000 0.000 0.212 184 K C 0.241 176.521 176.600 -0.535 0.000 1.041 184 K CA 0.028 55.841 56.287 -0.789 0.000 1.205 184 K CB -0.011 32.081 32.500 -0.680 0.000 0.936 184 K HN 0.585 nan 8.250 nan 0.000 0.489 185 N N -1.610 116.991 118.700 -0.165 0.000 2.036 185 N HA -0.042 4.698 4.740 0.000 0.000 0.228 185 N C -0.302 175.264 175.510 0.093 0.000 1.368 185 N CA -0.058 52.994 53.050 0.003 0.000 0.846 185 N CB 0.143 38.619 38.487 -0.019 0.000 1.145 185 N HN 0.038 nan 8.380 nan 0.000 0.502 186 E N 1.122 121.397 120.200 0.124 0.000 2.028 186 E HA 0.507 4.857 4.350 0.000 0.000 0.266 186 E C -0.570 176.166 176.600 0.227 0.000 0.962 186 E CA -0.760 55.723 56.400 0.139 0.000 0.784 186 E CB 0.596 30.354 29.700 0.096 0.000 1.114 186 E HN 0.200 nan 8.360 nan 0.000 0.414 187 V N 3.726 123.751 119.914 0.185 0.000 2.446 187 V HA -0.003 4.117 4.120 0.000 0.000 0.276 187 V C 1.585 177.688 176.094 0.015 0.000 1.030 187 V CA 0.002 62.348 62.300 0.076 0.000 1.033 187 V CB 1.011 32.833 31.823 -0.002 0.000 0.993 187 V HN 0.729 nan 8.190 nan 0.000 0.477 188 V N 4.504 124.409 119.914 -0.014 0.000 2.446 188 V HA 0.311 4.431 4.120 0.000 0.000 0.244 188 V C 1.251 177.317 176.094 -0.047 0.000 1.039 188 V CA 1.964 64.261 62.300 -0.005 0.000 1.045 188 V CB 0.091 31.938 31.823 0.040 0.000 0.681 188 V HN 1.066 nan 8.190 nan 0.000 0.459 189 G N -1.126 107.609 108.800 -0.109 0.000 2.474 189 G HA2 0.319 4.279 3.960 0.000 0.000 0.234 189 G HA3 0.319 4.279 3.960 0.000 0.000 0.234 189 G C -1.461 173.339 174.900 -0.166 0.000 1.204 189 G CA -0.635 44.399 45.100 -0.110 0.000 0.939 189 G HN 0.023 nan 8.290 nan 0.000 0.491 190 K N -0.622 119.687 120.400 -0.152 0.000 2.313 190 K HA 0.639 4.959 4.320 0.000 0.000 0.235 190 K C -0.971 175.500 176.600 -0.215 0.000 1.035 190 K CA -0.941 55.236 56.287 -0.183 0.000 0.868 190 K CB 2.198 34.615 32.500 -0.138 0.000 1.232 190 K HN 0.209 nan 8.250 nan 0.000 0.459 191 L N 3.084 124.157 121.223 -0.251 0.000 2.456 191 L HA 0.083 4.423 4.340 0.000 0.000 0.272 191 L C -1.875 174.852 176.870 -0.238 0.000 1.189 191 L CA -1.326 53.358 54.840 -0.260 0.000 0.846 191 L CB -0.220 41.674 42.059 -0.275 0.000 1.111 191 L HN 0.396 nan 8.230 nan 0.000 0.475 192 P HA 0.097 nan 4.420 nan 0.000 0.249 192 P C -0.883 176.298 177.300 -0.198 0.000 1.737 192 P CA 0.082 63.088 63.100 -0.157 0.000 1.128 192 P CB -0.240 31.398 31.700 -0.103 0.000 1.942 193 L N 3.002 124.067 121.223 -0.263 0.000 2.272 193 L HA 0.310 4.650 4.340 0.000 0.000 0.289 193 L C 1.639 178.372 176.870 -0.228 0.000 1.032 193 L CA -0.581 54.069 54.840 -0.316 0.000 0.810 193 L CB 0.967 42.647 42.059 -0.631 0.000 1.205 193 L HN 0.051 nan 8.230 nan 0.000 0.422 194 N N 2.154 120.660 118.700 -0.323 0.000 2.207 194 N HA -0.041 4.699 4.740 0.000 0.000 0.182 194 N C -0.682 174.664 175.510 -0.273 0.000 1.020 194 N CA 1.160 53.958 53.050 -0.420 0.000 0.858 194 N CB 0.256 38.268 38.487 -0.791 0.000 0.991 194 N HN 0.557 nan 8.380 nan 0.000 0.427 195 Y N -2.757 117.627 120.300 0.140 0.000 2.702 195 Y HA 0.509 5.059 4.550 0.000 0.000 0.336 195 Y C -3.017 173.028 175.900 0.241 0.000 1.203 195 Y CA -2.589 55.623 58.100 0.186 0.000 1.072 195 Y CB 0.045 38.563 38.460 0.096 0.000 1.327 195 Y HN -0.192 nan 8.280 nan 0.000 0.456 196 P HA 0.463 nan 4.420 nan 0.000 0.276 196 P C -1.006 176.445 177.300 0.252 0.000 1.261 196 P CA -0.308 62.952 63.100 0.266 0.000 0.800 196 P CB 2.273 33.966 31.700 -0.013 0.000 1.066 197 V N 0.663 120.686 119.914 0.181 0.000 2.760 197 V HA 0.370 4.490 4.120 0.000 0.000 0.309 197 V C -0.011 176.142 176.094 0.098 0.000 1.077 197 V CA -0.749 61.639 62.300 0.146 0.000 0.910 197 V CB 2.358 34.279 31.823 0.164 0.000 1.008 197 V HN 0.496 nan 8.190 nan 0.000 0.424 198 V N 1.350 121.325 119.914 0.101 0.000 2.628 198 V HA 0.811 4.931 4.120 0.000 0.000 0.306 198 V C -0.271 175.899 176.094 0.127 0.000 1.045 198 V CA -0.364 61.988 62.300 0.087 0.000 0.905 198 V CB 1.932 33.787 31.823 0.054 0.000 0.997 198 V HN 0.780 nan 8.190 nan 0.000 0.436 199 T N 5.328 119.946 114.554 0.106 0.000 2.779 199 T HA 0.730 5.080 4.350 0.000 0.000 0.280 199 T C -0.604 174.207 174.700 0.185 0.000 0.987 199 T CA 0.036 62.210 62.100 0.123 0.000 0.966 199 T CB 1.033 69.941 68.868 0.067 0.000 0.933 199 T HN 0.584 nan 8.240 nan 0.000 0.442 200 I N 2.744 123.472 120.570 0.263 0.000 2.362 200 I HA 0.320 4.490 4.170 0.000 0.000 0.289 200 I C 0.219 176.500 176.117 0.275 0.000 0.994 200 I CA -0.043 61.458 61.300 0.335 0.000 1.158 200 I CB 1.799 40.039 38.000 0.399 0.000 1.315 200 I HN 0.491 nan 8.210 nan 0.000 0.451 201 S N 5.081 120.895 115.700 0.189 0.000 2.442 201 S HA 0.621 5.091 4.470 0.000 0.000 0.297 201 S C -0.358 174.292 174.600 0.083 0.000 1.131 201 S CA -0.608 57.656 58.200 0.106 0.000 1.092 201 S CB 1.254 64.482 63.200 0.046 0.000 0.998 201 S HN 0.281 nan 8.310 nan 0.000 0.478 202 V N 2.917 122.900 119.914 0.114 0.000 2.409 202 V HA 0.690 4.810 4.120 0.000 0.000 0.291 202 V C 0.140 176.270 176.094 0.060 0.000 1.020 202 V CA -0.805 61.548 62.300 0.089 0.000 0.848 202 V CB 1.255 33.174 31.823 0.160 0.000 0.990 202 V HN 0.947 nan 8.190 nan 0.000 0.430 203 A N 4.304 127.142 122.820 0.029 0.000 2.292 203 A HA 0.723 5.043 4.320 0.000 0.000 0.319 203 A C -0.113 177.504 177.584 0.055 0.000 1.206 203 A CA -0.687 51.375 52.037 0.041 0.000 0.835 203 A CB 0.777 19.803 19.000 0.044 0.000 1.164 203 A HN 0.878 nan 8.150 nan 0.000 0.505 204 K N 2.568 123.007 120.400 0.066 0.000 2.263 204 K HA 0.484 4.804 4.320 0.000 0.000 0.282 204 K C -1.361 175.305 176.600 0.109 0.000 1.089 204 K CA -0.032 56.301 56.287 0.078 0.000 0.907 204 K CB 0.604 33.138 32.500 0.057 0.000 1.148 204 K HN 0.309 nan 8.250 nan 0.000 0.470 205 V N 5.043 125.063 119.914 0.176 0.000 2.417 205 V HA 0.229 4.349 4.120 0.000 0.000 0.291 205 V C 0.476 176.723 176.094 0.255 0.000 1.024 205 V CA -0.412 62.029 62.300 0.234 0.000 0.861 205 V CB 0.789 32.845 31.823 0.388 0.000 0.985 205 V HN 1.142 nan 8.190 nan 0.000 0.436 206 D N 3.425 123.922 120.400 0.162 0.000 3.996 206 D HA -0.313 4.327 4.640 0.000 0.000 0.140 206 D C 1.489 177.802 176.300 0.022 0.000 0.829 206 D CA 2.419 56.486 54.000 0.112 0.000 1.111 206 D CB -0.286 40.634 40.800 0.201 0.000 0.516 206 D HN 0.800 nan 8.370 nan 0.000 0.517 207 K N -0.630 119.699 120.400 -0.120 0.000 2.358 207 K HA 0.168 4.488 4.320 0.000 0.000 0.200 207 K C 0.088 176.476 176.600 -0.353 0.000 1.030 207 K CA -0.180 55.937 56.287 -0.282 0.000 1.097 207 K CB 0.238 32.494 32.500 -0.406 0.000 0.862 207 K HN 0.395 nan 8.250 nan 0.000 0.534 208 Y N 1.387 121.730 120.300 0.072 0.000 2.403 208 Y HA 0.433 4.983 4.550 0.000 0.000 0.323 208 Y C 0.109 175.998 175.900 -0.019 0.000 1.226 208 Y CA -1.172 56.941 58.100 0.022 0.000 1.235 208 Y CB 1.147 39.624 38.460 0.029 0.000 1.248 208 Y HN -0.171 nan 8.280 nan 0.000 0.489 209 L N 2.268 123.548 121.223 0.094 0.000 2.334 209 L HA 0.727 5.067 4.340 0.000 0.000 0.276 209 L C -1.110 175.714 176.870 -0.077 0.000 1.014 209 L CA -1.028 53.823 54.840 0.019 0.000 0.815 209 L CB 1.752 43.824 42.059 0.023 0.000 1.268 209 L HN 0.328 nan 8.230 nan 0.000 0.428 210 V N 3.216 123.073 119.914 -0.096 0.000 2.623 210 V HA 0.334 4.454 4.120 0.000 0.000 0.304 210 V C -0.176 175.844 176.094 -0.123 0.000 1.054 210 V CA -0.658 61.532 62.300 -0.184 0.000 0.882 210 V CB 2.488 34.146 31.823 -0.276 0.000 1.002 210 V HN 0.402 nan 8.190 nan 0.000 0.424 211 V N 3.849 123.672 119.914 -0.152 0.000 2.530 211 V HA 0.325 4.445 4.120 0.000 0.000 0.282 211 V C 0.369 176.263 176.094 -0.333 0.000 1.048 211 V CA 0.025 62.213 62.300 -0.186 0.000 0.997 211 V CB 1.097 32.822 31.823 -0.163 0.000 0.987 211 V HN 1.145 nan 8.190 nan 0.000 0.477 212 D N 4.177 124.347 120.400 -0.382 0.000 3.278 212 D HA -0.119 4.521 4.640 0.000 0.000 0.233 212 D C -2.360 173.815 176.300 -0.209 0.000 1.149 212 D CA -0.073 53.675 54.000 -0.421 0.000 0.957 212 D CB 0.029 40.265 40.800 -0.940 0.000 0.913 212 D HN 0.408 nan 8.370 nan 0.000 0.409 213 P HA 0.169 nan 4.420 nan 0.000 0.276 213 P C -0.029 177.263 177.300 -0.013 0.000 1.230 213 P CA -0.233 62.849 63.100 -0.030 0.000 0.776 213 P CB 0.874 32.581 31.700 0.011 0.000 0.888 214 D N 2.570 122.979 120.400 0.016 0.000 2.478 214 D HA 0.006 4.646 4.640 0.000 0.000 0.274 214 D C 1.277 177.611 176.300 0.056 0.000 1.234 214 D CA -0.488 53.529 54.000 0.028 0.000 1.069 214 D CB -0.274 40.545 40.800 0.032 0.000 1.113 214 D HN 0.063 nan 8.370 nan 0.000 0.571 215 L N -0.018 121.246 121.223 0.069 0.000 2.017 215 L HA -0.126 4.214 4.340 0.000 0.000 0.208 215 L C 1.614 178.527 176.870 0.072 0.000 1.073 215 L CA 1.940 56.834 54.840 0.090 0.000 0.745 215 L CB -1.024 41.099 42.059 0.106 0.000 0.894 215 L HN 0.382 nan 8.230 nan 0.000 0.432 216 D N -0.502 119.936 120.400 0.063 0.000 2.104 216 D HA -0.211 4.429 4.640 0.000 0.000 0.194 216 D C 2.043 178.376 176.300 0.054 0.000 0.994 216 D CA 1.550 55.579 54.000 0.049 0.000 0.830 216 D CB 0.055 40.875 40.800 0.034 0.000 0.959 216 D HN 0.499 nan 8.370 nan 0.000 0.452 217 E N 0.655 120.901 120.200 0.077 0.000 2.110 217 E HA -0.158 4.192 4.350 0.000 0.000 0.193 217 E C 2.068 178.726 176.600 0.097 0.000 0.988 217 E CA 0.726 57.195 56.400 0.115 0.000 0.804 217 E CB 0.040 29.835 29.700 0.160 0.000 0.745 217 E HN 0.370 nan 8.360 nan 0.000 0.458 218 E N 0.230 120.477 120.200 0.078 0.000 2.072 218 E HA -0.147 4.203 4.350 0.000 0.000 0.191 218 E C 2.205 178.840 176.600 0.059 0.000 0.985 218 E CA 1.362 57.806 56.400 0.072 0.000 0.801 218 E CB -0.020 29.732 29.700 0.088 0.000 0.750 218 E HN 0.220 nan 8.360 nan 0.000 0.452 219 S N 0.894 116.624 115.700 0.050 0.000 2.474 219 S HA -0.098 4.372 4.470 0.000 0.000 0.235 219 S C 1.969 176.590 174.600 0.035 0.000 0.997 219 S CA 0.860 59.081 58.200 0.036 0.000 0.949 219 S CB -0.514 62.705 63.200 0.032 0.000 0.766 219 S HN 0.429 nan 8.310 nan 0.000 0.517 220 I N -1.162 119.433 120.570 0.042 0.000 4.139 220 I HA 0.389 4.559 4.170 0.000 0.000 0.335 220 I C 0.761 176.914 176.117 0.059 0.000 1.327 220 I CA -0.819 60.504 61.300 0.039 0.000 1.112 220 I CB -0.024 37.987 38.000 0.019 0.000 1.058 220 I HN 0.230 nan 8.210 nan 0.000 0.396 221 M N 0.723 120.367 119.600 0.072 0.000 2.240 221 M HA 0.244 4.724 4.480 0.000 0.000 0.333 221 M C -0.013 176.322 176.300 0.059 0.000 1.110 221 M CA 0.391 55.741 55.300 0.083 0.000 1.173 221 M CB 0.750 33.399 32.600 0.082 0.000 1.458 221 M HN -0.085 nan 8.290 nan 0.000 0.458 222 D N 2.079 122.515 120.400 0.059 0.000 2.091 222 D HA 0.231 4.871 4.640 0.000 0.000 0.199 222 D C 0.424 176.743 176.300 0.032 0.000 0.980 222 D CA 1.729 55.754 54.000 0.041 0.000 0.831 222 D CB 0.057 40.881 40.800 0.039 0.000 0.987 222 D HN 0.753 nan 8.370 nan 0.000 0.460 223 A N -0.802 122.039 122.820 0.035 0.000 2.601 223 A HA 0.570 4.890 4.320 0.000 0.000 0.291 223 A C -1.358 176.242 177.584 0.027 0.000 1.075 223 A CA -0.856 51.195 52.037 0.023 0.000 0.671 223 A CB 1.503 20.511 19.000 0.013 0.000 1.277 223 A HN 0.056 nan 8.150 nan 0.000 0.417 224 K N 0.266 120.673 120.400 0.012 0.000 2.443 224 K HA 0.881 5.201 4.320 0.000 0.000 0.251 224 K C -1.533 175.051 176.600 -0.026 0.000 0.972 224 K CA -0.644 55.649 56.287 0.009 0.000 0.833 224 K CB 2.310 34.818 32.500 0.013 0.000 1.317 224 K HN 0.838 nan 8.250 nan 0.000 0.441 225 I N 1.239 121.788 120.570 -0.035 0.000 2.569 225 I HA 0.307 4.477 4.170 0.000 0.000 0.290 225 I C -1.559 174.418 176.117 -0.233 0.000 1.088 225 I CA -0.470 60.735 61.300 -0.158 0.000 1.047 225 I CB 2.410 40.318 38.000 -0.153 0.000 1.237 225 I HN 0.820 nan 8.210 nan 0.000 0.421 226 S N 6.739 122.206 115.700 -0.388 0.000 2.473 226 S HA 0.644 5.114 4.470 0.000 0.000 0.307 226 S C -1.006 173.288 174.600 -0.510 0.000 1.094 226 S CA -0.379 57.659 58.200 -0.271 0.000 1.070 226 S CB 1.151 64.276 63.200 -0.124 0.000 1.019 226 S HN 0.383 nan 8.310 nan 0.000 0.480 227 F N 1.216 121.139 119.950 -0.045 0.000 2.482 227 F HA 0.476 5.003 4.527 -0.000 0.000 0.331 227 F C 0.628 176.266 175.800 -0.270 0.000 1.115 227 F CA -0.589 57.286 58.000 -0.207 0.000 0.955 227 F CB 1.799 40.666 39.000 -0.222 0.000 1.136 227 F HN 0.370 nan 8.300 nan 0.000 0.452 228 S N 2.676 118.257 115.700 -0.199 0.000 2.489 228 S HA 0.607 5.077 4.470 0.000 0.000 0.291 228 S C -1.315 173.093 174.600 -0.319 0.000 1.151 228 S CA -0.572 57.541 58.200 -0.145 0.000 1.082 228 S CB 0.616 63.777 63.200 -0.065 0.000 1.019 228 S HN 0.453 nan 8.310 nan 0.000 0.492 229 Y N 0.736 121.073 120.300 0.061 0.000 2.442 229 Y HA 0.411 4.961 4.550 0.000 0.000 0.344 229 Y C 0.927 176.812 175.900 -0.024 0.000 0.976 229 Y CA -0.977 57.133 58.100 0.016 0.000 1.040 229 Y CB 1.747 40.209 38.460 0.005 0.000 1.228 229 Y HN 0.666 nan 8.280 nan 0.000 0.451 230 T N -0.909 113.694 114.554 0.081 0.000 2.874 230 T HA 0.251 4.601 4.350 0.000 0.000 0.281 230 T C -2.138 172.477 174.700 -0.141 0.000 0.994 230 T CA -2.078 59.936 62.100 -0.144 0.000 1.015 230 T CB 1.492 70.118 68.868 -0.403 0.000 1.028 230 T HN 0.315 nan 8.240 nan 0.000 0.523 231 P HA -0.043 nan 4.420 nan 0.000 0.218 231 P C 0.185 177.407 177.300 -0.130 0.000 1.146 231 P CA 1.102 64.117 63.100 -0.141 0.000 0.813 231 P CB -0.171 31.453 31.700 -0.126 0.000 0.778 232 D N -1.122 119.177 120.400 -0.169 0.000 2.370 232 D HA 0.143 4.783 4.640 0.000 0.000 0.230 232 D C 0.022 176.282 176.300 -0.068 0.000 1.143 232 D CA -0.129 53.805 54.000 -0.110 0.000 0.834 232 D CB -0.520 40.210 40.800 -0.115 0.000 0.944 232 D HN -0.181 nan 8.370 nan 0.000 0.504 233 L N 0.117 121.309 121.223 -0.051 0.000 3.781 233 L HA -0.267 4.073 4.340 0.000 0.000 0.426 233 L C 0.339 177.278 176.870 0.114 0.000 1.197 233 L CA 0.914 55.756 54.840 0.004 0.000 0.907 233 L CB -1.756 40.236 42.059 -0.112 0.000 1.812 233 L HN 0.182 nan 8.230 nan 0.000 0.956 234 K N 0.214 120.672 120.400 0.097 0.000 2.201 234 K HA 0.500 4.820 4.320 0.000 0.000 0.278 234 K C 0.444 177.123 176.600 0.131 0.000 1.027 234 K CA -0.716 55.625 56.287 0.090 0.000 0.909 234 K CB 0.613 33.127 32.500 0.023 0.000 1.062 234 K HN 0.205 nan 8.250 nan 0.000 0.465 235 I N 4.121 124.745 120.570 0.089 0.000 2.618 235 I HA -0.069 4.101 4.170 0.000 0.000 0.284 235 I C 0.737 176.822 176.117 -0.055 0.000 1.146 235 I CA 0.066 61.318 61.300 -0.079 0.000 1.425 235 I CB 0.967 38.943 38.000 -0.041 0.000 1.383 235 I HN 0.422 nan 8.210 nan 0.000 0.562 236 V N 5.143 124.998 119.914 -0.099 0.000 3.337 236 V HA 0.491 4.611 4.120 0.000 0.000 0.307 236 V C 0.295 176.363 176.094 -0.043 0.000 1.505 236 V CA 0.422 62.702 62.300 -0.035 0.000 1.072 236 V CB 0.678 32.507 31.823 0.010 0.000 0.929 236 V HN 0.960 nan 8.190 nan 0.000 0.455 237 G N 0.674 109.425 108.800 -0.081 0.000 2.503 237 G HA2 0.484 4.444 3.960 0.000 0.000 0.305 237 G HA3 0.484 4.444 3.960 0.000 0.000 0.305 237 G C -1.601 173.218 174.900 -0.135 0.000 1.575 237 G CA -0.487 44.564 45.100 -0.083 0.000 0.890 237 G HN 0.084 nan 8.290 nan 0.000 0.612 238 I N 0.542 121.019 120.570 -0.155 0.000 2.582 238 I HA 0.604 4.774 4.170 0.000 0.000 0.292 238 I C -0.605 175.369 176.117 -0.239 0.000 1.066 238 I CA -0.919 60.208 61.300 -0.289 0.000 1.053 238 I CB 2.676 40.508 38.000 -0.281 0.000 1.241 238 I HN 0.443 nan 8.210 nan 0.000 0.421 239 Q N 5.429 125.054 119.800 -0.292 0.000 2.295 239 Q HA 0.295 4.635 4.340 0.000 0.000 0.259 239 Q C -1.124 174.760 176.000 -0.192 0.000 0.966 239 Q CA -0.611 55.079 55.803 -0.189 0.000 0.763 239 Q CB 1.710 30.371 28.738 -0.129 0.000 1.283 239 Q HN 0.483 nan 8.270 nan 0.000 0.445 240 K N 1.845 122.156 120.400 -0.148 0.000 2.270 240 K HA 0.561 4.881 4.320 0.000 0.000 0.276 240 K C -0.949 175.610 176.600 -0.068 0.000 1.023 240 K CA 0.060 56.285 56.287 -0.105 0.000 0.955 240 K CB 0.916 33.371 32.500 -0.074 0.000 0.975 240 K HN 0.601 nan 8.250 nan 0.000 0.471 241 S N 0.647 116.318 115.700 -0.048 0.000 2.536 241 S HA 0.725 5.195 4.470 0.000 0.000 0.271 241 S C -1.362 173.231 174.600 -0.012 0.000 1.134 241 S CA 0.209 58.391 58.200 -0.029 0.000 0.897 241 S CB 1.601 64.784 63.200 -0.028 0.000 1.094 241 S HN 1.067 nan 8.310 nan 0.000 0.473 242 G N 2.490 111.286 108.800 -0.006 0.000 2.515 242 G HA2 -0.044 3.916 3.960 0.000 0.000 0.686 242 G HA3 -0.044 3.916 3.960 0.000 0.000 0.686 242 G C -0.410 174.491 174.900 0.001 0.000 1.274 242 G CA -0.524 44.578 45.100 0.003 0.000 0.874 242 G HN 0.638 nan 8.290 nan 0.000 0.631 243 K N -0.100 120.303 120.400 0.005 0.000 2.418 243 K HA 0.275 4.595 4.320 0.000 0.000 0.195 243 K C 1.727 178.330 176.600 0.005 0.000 1.035 243 K CA 1.011 57.300 56.287 0.003 0.000 1.003 243 K CB 0.210 32.712 32.500 0.004 0.000 0.793 243 K HN 0.830 nan 8.250 nan 0.000 0.494 244 G N -0.233 108.572 108.800 0.009 0.000 2.557 244 G HA2 0.363 4.323 3.960 0.000 0.000 0.302 244 G HA3 0.363 4.323 3.960 0.000 0.000 0.302 244 G C -0.401 174.504 174.900 0.008 0.000 1.311 244 G CA -0.586 44.520 45.100 0.010 0.000 1.030 244 G HN 0.194 nan 8.290 nan 0.000 0.509 245 S N -1.669 114.037 115.700 0.009 0.000 2.786 245 S HA 0.834 5.304 4.470 0.000 0.000 0.307 245 S C -0.406 174.201 174.600 0.012 0.000 1.121 245 S CA -0.772 57.432 58.200 0.007 0.000 0.975 245 S CB 1.861 65.064 63.200 0.005 0.000 1.220 245 S HN 0.642 nan 8.310 nan 0.000 0.550 246 M N 1.848 121.455 119.600 0.011 0.000 2.365 246 M HA 0.349 4.829 4.480 0.000 0.000 0.288 246 M C -0.487 175.822 176.300 0.016 0.000 1.152 246 M CA -0.322 54.988 55.300 0.017 0.000 0.948 246 M CB 2.329 34.943 32.600 0.023 0.000 1.729 246 M HN 1.071 nan 8.290 nan 0.000 0.487 247 S N 2.970 118.679 115.700 0.014 0.000 2.617 247 S HA 0.364 4.834 4.470 0.000 0.000 0.259 247 S C 0.908 175.520 174.600 0.019 0.000 1.301 247 S CA -0.508 57.699 58.200 0.012 0.000 0.984 247 S CB 0.640 63.842 63.200 0.004 0.000 0.954 247 S HN 0.771 nan 8.310 nan 0.000 0.572 248 L N 0.764 121.997 121.223 0.016 0.000 2.027 248 L HA -0.123 4.217 4.340 0.000 0.000 0.206 248 L C 2.955 179.840 176.870 0.024 0.000 1.074 248 L CA 1.511 56.363 54.840 0.021 0.000 0.745 248 L CB -0.694 41.374 42.059 0.015 0.000 0.898 248 L HN 0.725 nan 8.230 nan 0.000 0.433 249 Q N -0.483 119.327 119.800 0.015 0.000 2.230 249 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 249 Q C 1.791 177.801 176.000 0.018 0.000 0.963 249 Q CA 0.980 56.791 55.803 0.012 0.000 0.866 249 Q CB -0.071 28.668 28.738 0.003 0.000 0.931 249 Q HN 0.399 nan 8.270 nan 0.000 0.452 250 D N 0.779 121.191 120.400 0.021 0.000 2.106 250 D HA -0.174 4.466 4.640 0.000 0.000 0.191 250 D C 1.804 178.140 176.300 0.059 0.000 0.997 250 D CA 1.153 55.171 54.000 0.031 0.000 0.834 250 D CB -0.065 40.752 40.800 0.030 0.000 0.956 250 D HN 0.264 nan 8.370 nan 0.000 0.448 251 I N 0.897 121.512 120.570 0.075 0.000 2.226 251 I HA -0.238 3.932 4.170 0.000 0.000 0.245 251 I C 2.239 178.424 176.117 0.113 0.000 1.100 251 I CA 0.862 62.241 61.300 0.132 0.000 1.374 251 I CB -0.141 37.934 38.000 0.125 0.000 1.057 251 I HN -0.066 nan 8.210 nan 0.000 0.413 252 D N 0.899 121.334 120.400 0.058 0.000 2.103 252 D HA -0.249 4.391 4.640 0.000 0.000 0.190 252 D C 2.182 178.476 176.300 -0.010 0.000 0.997 252 D CA 1.823 55.835 54.000 0.021 0.000 0.833 252 D CB -0.092 40.716 40.800 0.013 0.000 0.961 252 D HN 0.367 nan 8.370 nan 0.000 0.447 253 Q N -0.100 119.699 119.800 -0.001 0.000 2.124 253 Q HA -0.071 4.269 4.340 0.000 0.000 0.202 253 Q C 2.289 178.276 176.000 -0.022 0.000 0.977 253 Q CA 1.425 57.219 55.803 -0.014 0.000 0.850 253 Q CB -0.189 28.548 28.738 -0.003 0.000 0.901 253 Q HN 0.318 nan 8.270 nan 0.000 0.429 254 A N 1.679 124.512 122.820 0.023 0.000 1.892 254 A HA -0.315 4.005 4.320 0.000 0.000 0.218 254 A C 2.022 179.539 177.584 -0.112 0.000 1.188 254 A CA 2.046 54.124 52.037 0.068 0.000 0.631 254 A CB -0.663 18.477 19.000 0.234 0.000 0.822 254 A HN 0.478 nan 8.150 nan 0.000 0.447 255 E N 0.330 120.326 120.200 -0.339 0.000 2.106 255 E HA -0.191 4.159 4.350 0.000 0.000 0.192 255 E C 1.640 178.019 176.600 -0.368 0.000 0.984 255 E CA 1.797 57.693 56.400 -0.840 0.000 0.806 255 E CB -0.540 28.708 29.700 -0.752 0.000 0.750 255 E HN 0.486 nan 8.360 nan 0.000 0.458 256 N N -0.058 118.524 118.700 -0.195 0.000 2.036 256 N HA -0.134 4.606 4.740 0.000 0.000 0.195 256 N C 1.677 177.116 175.510 -0.118 0.000 1.037 256 N CA 2.384 55.358 53.050 -0.127 0.000 0.855 256 N CB -0.847 37.592 38.487 -0.079 0.000 1.033 256 N HN 0.375 nan 8.380 nan 0.000 0.423 257 T N 0.584 115.083 114.554 -0.091 0.000 2.674 257 T HA -0.076 4.274 4.350 0.000 0.000 0.265 257 T C 1.951 176.620 174.700 -0.051 0.000 1.039 257 T CA 1.555 63.621 62.100 -0.057 0.000 1.150 257 T CB -0.720 68.133 68.868 -0.026 0.000 0.864 257 T HN 0.341 nan 8.240 nan 0.000 0.427 258 A N 1.647 124.441 122.820 -0.044 0.000 1.927 258 A HA -0.251 4.069 4.320 0.000 0.000 0.220 258 A C 2.320 179.883 177.584 -0.035 0.000 1.185 258 A CA 2.294 54.368 52.037 0.062 0.000 0.639 258 A CB -0.679 18.382 19.000 0.102 0.000 0.820 258 A HN 0.450 nan 8.150 nan 0.000 0.451 259 R N -0.075 120.287 120.500 -0.229 0.000 2.062 259 R HA -0.089 4.251 4.340 0.000 0.000 0.229 259 R C 2.407 178.485 176.300 -0.370 0.000 1.128 259 R CA 1.702 57.455 56.100 -0.578 0.000 0.960 259 R CB -0.282 29.743 30.300 -0.459 0.000 0.855 259 R HN 0.638 nan 8.270 nan 0.000 0.432 260 S N -1.170 114.407 115.700 -0.205 0.000 2.555 260 S HA -0.030 4.440 4.470 0.000 0.000 0.230 260 S C 1.387 175.931 174.600 -0.094 0.000 0.978 260 S CA 1.142 59.258 58.200 -0.139 0.000 0.934 260 S CB 0.178 63.321 63.200 -0.096 0.000 0.766 260 S HN 0.290 nan 8.310 nan 0.000 0.533 261 T N 2.083 116.594 114.554 -0.072 0.000 2.939 261 T HA 0.318 4.668 4.350 0.000 0.000 0.254 261 T C 2.280 176.958 174.700 -0.038 0.000 1.041 261 T CA 0.740 62.842 62.100 0.004 0.000 1.142 261 T CB -0.633 68.306 68.868 0.118 0.000 0.874 261 T HN 0.550 nan 8.240 nan 0.000 0.452 262 A N 1.747 124.504 122.820 -0.105 0.000 1.927 262 A HA -0.149 4.171 4.320 0.000 0.000 0.220 262 A C 2.512 180.015 177.584 -0.135 0.000 1.185 262 A CA 1.958 53.916 52.037 -0.132 0.000 0.639 262 A CB -1.320 17.468 19.000 -0.353 0.000 0.820 262 A HN 0.362 nan 8.150 nan 0.000 0.451 263 V N -0.054 119.766 119.914 -0.157 0.000 2.252 263 V HA -0.353 3.767 4.120 0.000 0.000 0.249 263 V C 2.405 178.446 176.094 -0.089 0.000 1.056 263 V CA 2.584 64.813 62.300 -0.120 0.000 1.022 263 V CB -0.964 30.792 31.823 -0.112 0.000 0.641 263 V HN 0.585 nan 8.190 nan 0.000 0.445 264 K N -0.136 120.218 120.400 -0.077 0.000 2.063 264 K HA -0.170 4.150 4.320 0.000 0.000 0.208 264 K C 2.115 178.664 176.600 -0.085 0.000 1.048 264 K CA 1.576 57.825 56.287 -0.062 0.000 0.928 264 K CB -0.464 32.015 32.500 -0.034 0.000 0.713 264 K HN 0.274 nan 8.250 nan 0.000 0.442 265 L N 1.156 122.303 121.223 -0.126 0.000 2.056 265 L HA -0.101 4.239 4.340 0.000 0.000 0.207 265 L C 1.905 178.698 176.870 -0.129 0.000 1.078 265 L CA 1.378 56.099 54.840 -0.198 0.000 0.749 265 L CB -0.227 41.629 42.059 -0.337 0.000 0.901 265 L HN 0.143 nan 8.230 nan 0.000 0.433 266 L N -0.223 120.942 121.223 -0.097 0.000 2.042 266 L HA -0.208 4.132 4.340 0.000 0.000 0.210 266 L C 2.803 179.634 176.870 -0.065 0.000 1.076 266 L CA 1.755 56.552 54.840 -0.071 0.000 0.749 266 L CB -0.860 41.162 42.059 -0.062 0.000 0.893 266 L HN 0.471 nan 8.230 nan 0.000 0.432 267 E N -0.502 119.660 120.200 -0.064 0.000 2.482 267 E HA -0.189 4.161 4.350 0.000 0.000 0.196 267 E C 1.887 178.458 176.600 -0.049 0.000 1.047 267 E CA 0.971 57.338 56.400 -0.055 0.000 0.869 267 E CB -0.319 29.349 29.700 -0.053 0.000 0.836 267 E HN 0.622 nan 8.360 nan 0.000 0.520 268 E N -1.051 119.123 120.200 -0.042 0.000 2.201 268 E HA 0.036 4.386 4.350 0.000 0.000 0.193 268 E C 2.021 178.663 176.600 0.070 0.000 0.957 268 E CA 0.506 56.902 56.400 -0.006 0.000 0.858 268 E CB 0.119 29.819 29.700 -0.001 0.000 0.816 268 E HN 0.407 nan 8.360 nan 0.000 0.475 269 L N 1.866 123.101 121.223 0.020 0.000 2.046 269 L HA -0.150 4.190 4.340 0.000 0.000 0.208 269 L C 1.890 178.758 176.870 -0.003 0.000 1.077 269 L CA 1.862 56.714 54.840 0.020 0.000 0.747 269 L CB -0.179 41.848 42.059 -0.053 0.000 0.896 269 L HN -0.087 nan 8.230 nan 0.000 0.432 270 K N -0.499 119.870 120.400 -0.052 0.000 2.097 270 K HA -0.164 4.156 4.320 0.000 0.000 0.205 270 K C 2.105 178.666 176.600 -0.064 0.000 1.050 270 K CA 1.463 57.699 56.287 -0.085 0.000 0.938 270 K CB -0.103 32.347 32.500 -0.083 0.000 0.718 270 K HN 0.336 nan 8.250 nan 0.000 0.442 271 K N -0.072 120.290 120.400 -0.064 0.000 2.057 271 K HA -0.168 4.152 4.320 0.000 0.000 0.207 271 K C 1.926 178.442 176.600 -0.140 0.000 1.049 271 K CA 1.560 57.777 56.287 -0.116 0.000 0.931 271 K CB -0.178 32.221 32.500 -0.168 0.000 0.714 271 K HN 0.275 nan 8.250 nan 0.000 0.440 272 H N 0.056 119.094 119.070 -0.053 0.000 2.423 272 H HA 0.002 4.558 4.556 0.000 0.000 0.297 272 H C 1.662 176.965 175.328 -0.041 0.000 1.075 272 H CA 1.080 57.104 56.048 -0.040 0.000 1.342 272 H CB 0.143 29.881 29.762 -0.040 0.000 1.395 272 H HN 0.047 nan 8.280 nan 0.000 0.530 273 L N -1.199 120.047 121.223 0.038 0.000 2.446 273 L HA 0.218 4.558 4.340 0.000 0.000 0.219 273 L C 0.546 177.403 176.870 -0.021 0.000 1.116 273 L CA 0.338 55.168 54.840 -0.017 0.000 0.844 273 L CB 0.307 42.279 42.059 -0.145 0.000 0.970 273 L HN 0.406 nan 8.230 nan 0.000 0.457 274 G N 1.681 110.463 108.800 -0.031 0.000 2.780 274 G HA2 -0.140 3.821 3.960 0.000 0.000 0.364 274 G HA3 -0.140 3.821 3.960 0.000 0.000 0.364 274 G C 0.142 175.023 174.900 -0.031 0.000 1.045 274 G CA -0.384 44.701 45.100 -0.025 0.000 1.202 274 G HN 0.240 nan 8.290 nan 0.000 0.534 275 I N 0.000 120.546 120.570 -0.040 0.000 2.984 275 I HA 0.000 4.170 4.170 0.000 0.000 0.288 275 I CA 0.000 61.275 61.300 -0.042 0.000 1.566 275 I CB 0.000 37.982 38.000 -0.030 0.000 1.214 275 I HN 0.000 nan 8.210 nan 0.000 0.494