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 1tjp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MERYENLFAQ LNDRREGAFV PFVTLGDPGI EQSLKIIDTL IDAGADALEL DATA SEQUENCE GVPFSDPLAD GPTIQNANLR AFAAGVTPAQ CFEMLALIRE KHPTIPIGLL DATA SEQUENCE MYANLVFNNG IDAFYARCEQ VGVDSVLVAD VPVEESAPFR QAALRHNIAP DATA SEQUENCE IFICPPNADD DLLRQVASYG RGYTYLLSRS GVTGAENRGA LPLHHLIEKL DATA SEQUENCE KEYHAAPALQ GFGISSPEQV SAAVRAGAAG AISGSAIVKI IEKNLASPKQ DATA SEQUENCE MLAELRSFVS AMKAASR 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 0.000 176.343 176.300 0.071 0.000 1.140 1 M CA 0.000 55.331 55.300 0.051 0.000 0.988 1 M CB 0.000 32.623 32.600 0.039 0.000 1.302 2 E N 0.044 120.283 120.200 0.064 0.000 4.017 2 E HA 0.435 4.785 4.350 -0.000 0.000 0.205 2 E C 0.654 177.295 176.600 0.068 0.000 1.054 2 E CA -0.142 56.313 56.400 0.092 0.000 1.398 2 E CB 0.063 29.813 29.700 0.084 0.000 1.164 2 E HN 0.663 nan 8.360 nan 0.000 0.445 3 R N -0.688 119.824 120.500 0.020 0.000 2.081 3 R HA -0.068 4.271 4.340 -0.000 0.000 0.235 3 R C 1.278 177.498 176.300 -0.133 0.000 1.131 3 R CA 1.645 57.691 56.100 -0.090 0.000 0.960 3 R CB -0.207 29.978 30.300 -0.190 0.000 0.856 3 R HN 0.571 nan 8.270 nan 0.000 0.436 4 Y N 0.986 121.286 120.300 -0.001 0.000 2.200 4 Y HA -0.195 4.355 4.550 -0.001 0.000 0.290 4 Y C 2.499 178.415 175.900 0.027 0.000 1.137 4 Y CA 1.473 59.541 58.100 -0.055 0.000 1.163 4 Y CB -0.286 38.269 38.460 0.158 0.000 0.988 4 Y HN 0.178 nan 8.280 nan 0.000 0.518 5 E N 0.086 120.459 120.200 0.288 0.000 2.077 5 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 5 E C 1.720 178.416 176.600 0.160 0.000 0.989 5 E CA 1.368 57.926 56.400 0.262 0.000 0.800 5 E CB -0.028 29.788 29.700 0.194 0.000 0.746 5 E HN 0.391 nan 8.360 nan 0.000 0.452 6 N N 0.739 119.484 118.700 0.075 0.000 2.142 6 N HA -0.158 4.581 4.740 -0.000 0.000 0.186 6 N C 1.856 177.363 175.510 -0.005 0.000 1.023 6 N CA 0.827 53.896 53.050 0.031 0.000 0.852 6 N CB -0.468 38.020 38.487 0.001 0.000 0.998 6 N HN 0.191 nan 8.380 nan 0.000 0.424 7 L N 0.195 121.360 121.223 -0.096 0.000 1.989 7 L HA -0.063 4.277 4.340 -0.000 0.000 0.211 7 L C 1.755 178.560 176.870 -0.109 0.000 1.071 7 L CA 1.601 56.331 54.840 -0.184 0.000 0.749 7 L CB -0.796 41.025 42.059 -0.397 0.000 0.890 7 L HN -0.052 nan 8.230 nan 0.000 0.431 8 F N 0.077 120.070 119.950 0.073 0.000 2.216 8 F HA -0.108 4.419 4.527 -0.000 0.000 0.300 8 F C 2.513 178.339 175.800 0.044 0.000 1.085 8 F CA 1.008 59.047 58.000 0.064 0.000 1.326 8 F CB -1.450 37.602 39.000 0.085 0.000 1.027 8 F HN 0.225 nan 8.300 nan 0.000 0.497 9 A N -0.422 122.523 122.820 0.209 0.000 1.898 9 A HA -0.203 4.116 4.320 -0.000 0.000 0.216 9 A C 2.148 179.784 177.584 0.086 0.000 1.181 9 A CA 1.476 53.589 52.037 0.127 0.000 0.620 9 A CB -0.730 18.328 19.000 0.097 0.000 0.819 9 A HN 0.415 nan 8.150 nan 0.000 0.442 10 Q N -0.345 119.492 119.800 0.062 0.000 2.079 10 Q HA -0.040 4.300 4.340 -0.000 0.000 0.200 10 Q C 2.062 178.089 176.000 0.045 0.000 0.974 10 Q CA 1.399 57.224 55.803 0.036 0.000 0.840 10 Q CB -0.319 28.425 28.738 0.009 0.000 0.898 10 Q HN 0.656 nan 8.270 nan 0.000 0.430 11 L N 0.604 121.865 121.223 0.064 0.000 2.046 11 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 11 L C 2.219 179.136 176.870 0.079 0.000 1.077 11 L CA 1.173 56.059 54.840 0.076 0.000 0.747 11 L CB -0.430 41.702 42.059 0.122 0.000 0.896 11 L HN 0.311 nan 8.230 nan 0.000 0.432 12 N N 0.035 118.793 118.700 0.096 0.000 2.166 12 N HA -0.210 4.529 4.740 -0.000 0.000 0.186 12 N C 1.437 176.973 175.510 0.044 0.000 1.019 12 N CA 1.327 54.417 53.050 0.068 0.000 0.856 12 N CB -0.010 38.518 38.487 0.070 0.000 0.993 12 N HN 0.187 nan 8.380 nan 0.000 0.426 13 D N -0.307 120.119 120.400 0.043 0.000 2.264 13 D HA -0.060 4.580 4.640 -0.000 0.000 0.208 13 D C 1.045 177.359 176.300 0.022 0.000 0.966 13 D CA 0.789 54.807 54.000 0.029 0.000 0.864 13 D CB -0.007 40.809 40.800 0.027 0.000 0.933 13 D HN 0.409 nan 8.370 nan 0.000 0.499 14 R N -0.477 120.038 120.500 0.025 0.000 2.427 14 R HA 0.242 4.582 4.340 -0.000 0.000 0.262 14 R C 0.630 176.941 176.300 0.018 0.000 0.943 14 R CA 0.289 56.400 56.100 0.018 0.000 1.081 14 R CB 0.258 30.568 30.300 0.017 0.000 1.166 14 R HN -0.055 nan 8.270 nan 0.000 0.534 15 R N 1.729 122.242 120.500 0.021 0.000 3.264 15 R HA -0.230 4.110 4.340 -0.000 0.000 0.251 15 R C -0.543 175.769 176.300 0.020 0.000 0.971 15 R CA 1.675 57.786 56.100 0.017 0.000 0.658 15 R CB -3.146 27.158 30.300 0.007 0.000 1.095 15 R HN 0.528 nan 8.270 nan 0.000 0.443 16 E N -1.232 118.989 120.200 0.034 0.000 2.312 16 E HA 0.707 5.057 4.350 -0.000 0.000 0.267 16 E C 0.678 177.316 176.600 0.063 0.000 0.894 16 E CA -0.525 55.898 56.400 0.038 0.000 0.773 16 E CB 2.172 31.894 29.700 0.036 0.000 1.241 16 E HN 0.642 nan 8.360 nan 0.000 0.432 17 G N 0.247 109.085 108.800 0.063 0.000 2.462 17 G HA2 0.589 4.548 3.960 -0.000 0.000 0.319 17 G HA3 0.589 4.548 3.960 -0.000 0.000 0.319 17 G C -0.896 174.073 174.900 0.114 0.000 1.171 17 G CA -0.432 44.724 45.100 0.093 0.000 0.920 17 G HN 0.497 nan 8.290 nan 0.000 0.499 18 A N -0.225 122.685 122.820 0.151 0.000 2.304 18 A HA 0.664 4.983 4.320 -0.000 0.000 0.301 18 A C -1.217 176.452 177.584 0.141 0.000 1.132 18 A CA -0.466 51.641 52.037 0.117 0.000 0.819 18 A CB 0.805 19.875 19.000 0.117 0.000 1.094 18 A HN 0.832 nan 8.150 nan 0.000 0.492 19 F N 2.752 122.687 119.950 -0.024 0.000 2.467 19 F HA 0.605 5.132 4.527 -0.001 0.000 0.336 19 F C -0.968 174.810 175.800 -0.037 0.000 1.123 19 F CA -1.060 56.920 58.000 -0.035 0.000 0.964 19 F CB 1.819 40.786 39.000 -0.055 0.000 1.136 19 F HN 0.263 nan 8.300 nan 0.000 0.447 20 V N 8.413 127.782 119.914 -0.907 0.000 2.447 20 V HA 0.419 4.539 4.120 -0.000 0.000 0.292 20 V C -2.308 173.339 176.094 -0.745 0.000 1.021 20 V CA -1.524 60.372 62.300 -0.674 0.000 0.850 20 V CB 1.563 33.183 31.823 -0.339 0.000 1.005 20 V HN 0.634 nan 8.190 nan 0.000 0.426 21 P HA 0.413 nan 4.420 nan 0.000 0.279 21 P C -1.186 176.097 177.300 -0.027 0.000 1.252 21 P CA -0.424 62.519 63.100 -0.261 0.000 0.811 21 P CB 1.554 33.188 31.700 -0.111 0.000 1.035 22 F N 3.064 122.985 119.950 -0.049 0.000 2.520 22 F HA 0.555 5.082 4.527 -0.001 0.000 0.322 22 F C -1.194 174.608 175.800 0.004 0.000 1.103 22 F CA -0.737 57.257 58.000 -0.011 0.000 0.926 22 F CB 1.567 40.583 39.000 0.028 0.000 1.154 22 F HN 0.283 nan 8.300 nan 0.000 0.453 23 V N 1.227 120.534 119.914 -1.012 0.000 3.078 23 V HA 0.649 4.769 4.120 -0.000 0.000 0.311 23 V C -0.662 174.779 176.094 -1.087 0.000 1.138 23 V CA -0.812 61.005 62.300 -0.806 0.000 1.007 23 V CB 1.366 32.994 31.823 -0.324 0.000 1.045 23 V HN 0.786 nan 8.190 nan 0.000 0.432 24 T N 3.870 118.103 114.554 -0.535 0.000 2.780 24 T HA 0.517 4.867 4.350 -0.000 0.000 0.294 24 T C 0.125 174.687 174.700 -0.231 0.000 0.949 24 T CA -0.118 61.803 62.100 -0.298 0.000 1.074 24 T CB 0.429 69.248 68.868 -0.083 0.000 0.910 24 T HN 0.620 nan 8.240 nan 0.000 0.501 25 L N 3.087 124.185 121.223 -0.208 0.000 2.559 25 L HA 0.277 4.617 4.340 -0.000 0.000 0.274 25 L C 1.579 178.367 176.870 -0.138 0.000 1.205 25 L CA 0.560 55.302 54.840 -0.163 0.000 0.907 25 L CB -0.019 41.950 42.059 -0.151 0.000 1.153 25 L HN 1.061 nan 8.230 nan 0.000 0.490 26 G N 1.906 110.640 108.800 -0.110 0.000 2.176 26 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.253 26 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.253 26 G C -0.069 174.780 174.900 -0.085 0.000 0.979 26 G CA 0.151 45.197 45.100 -0.091 0.000 0.641 26 G HN 0.705 nan 8.290 nan 0.000 0.530 27 D N 0.531 120.876 120.400 -0.091 0.000 2.274 27 D HA 0.539 5.179 4.640 -0.000 0.000 0.239 27 D C -0.567 175.701 176.300 -0.053 0.000 1.104 27 D CA -2.079 51.879 54.000 -0.070 0.000 0.840 27 D CB 1.609 42.366 40.800 -0.071 0.000 1.100 27 D HN 0.102 nan 8.370 nan 0.000 0.477 28 P HA 0.241 nan 4.420 nan 0.000 0.251 28 P C 0.159 177.445 177.300 -0.024 0.000 1.223 28 P CA -0.011 63.073 63.100 -0.026 0.000 0.796 28 P CB 0.776 32.467 31.700 -0.016 0.000 1.068 29 G N -0.852 107.931 108.800 -0.028 0.000 2.576 29 G HA2 0.352 4.312 3.960 -0.000 0.000 0.290 29 G HA3 0.352 4.312 3.960 -0.000 0.000 0.290 29 G C 0.340 175.223 174.900 -0.028 0.000 1.442 29 G CA -0.619 44.468 45.100 -0.023 0.000 0.792 29 G HN -0.141 nan 8.290 nan 0.000 0.491 30 I N 0.051 120.607 120.570 -0.023 0.000 2.127 30 I HA -0.172 3.998 4.170 -0.000 0.000 0.241 30 I C 2.651 178.756 176.117 -0.019 0.000 1.075 30 I CA 1.570 62.855 61.300 -0.024 0.000 1.334 30 I CB -0.149 37.843 38.000 -0.015 0.000 1.040 30 I HN 0.667 nan 8.210 nan 0.000 0.405 31 E N 0.213 120.406 120.200 -0.012 0.000 2.077 31 E HA -0.307 4.043 4.350 -0.000 0.000 0.193 31 E C 2.125 178.719 176.600 -0.010 0.000 0.989 31 E CA 1.285 57.680 56.400 -0.009 0.000 0.800 31 E CB -0.138 29.559 29.700 -0.005 0.000 0.746 31 E HN 0.356 nan 8.360 nan 0.000 0.452 32 Q N 0.694 120.486 119.800 -0.013 0.000 2.119 32 Q HA -0.111 4.228 4.340 -0.000 0.000 0.201 32 Q C 2.142 178.129 176.000 -0.021 0.000 0.972 32 Q CA 1.624 57.419 55.803 -0.014 0.000 0.847 32 Q CB -0.290 28.440 28.738 -0.013 0.000 0.903 32 Q HN 0.102 nan 8.270 nan 0.000 0.433 33 S N -0.852 114.829 115.700 -0.031 0.000 2.368 33 S HA -0.080 4.389 4.470 -0.000 0.000 0.225 33 S C 1.780 176.358 174.600 -0.037 0.000 1.030 33 S CA 1.106 59.279 58.200 -0.046 0.000 0.999 33 S CB -0.286 62.876 63.200 -0.063 0.000 0.844 33 S HN 0.504 nan 8.310 nan 0.000 0.459 34 L N 0.755 121.964 121.223 -0.025 0.000 2.083 34 L HA -0.109 4.230 4.340 -0.000 0.000 0.209 34 L C 2.653 179.525 176.870 0.002 0.000 1.083 34 L CA 1.406 56.240 54.840 -0.010 0.000 0.752 34 L CB -0.396 41.661 42.059 -0.002 0.000 0.899 34 L HN 0.292 nan 8.230 nan 0.000 0.433 35 K N 0.046 120.446 120.400 -0.001 0.000 2.062 35 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 35 K C 2.080 178.681 176.600 0.002 0.000 1.051 35 K CA 1.124 57.414 56.287 0.006 0.000 0.941 35 K CB -0.120 32.382 32.500 0.003 0.000 0.719 35 K HN 0.220 nan 8.250 nan 0.000 0.440 36 I N 1.137 121.702 120.570 -0.009 0.000 2.163 36 I HA -0.306 3.863 4.170 -0.000 0.000 0.243 36 I C 2.225 178.330 176.117 -0.019 0.000 1.085 36 I CA 1.382 62.675 61.300 -0.013 0.000 1.347 36 I CB -0.219 37.765 38.000 -0.027 0.000 1.044 36 I HN 0.113 nan 8.210 nan 0.000 0.408 37 I N 0.432 120.982 120.570 -0.033 0.000 2.226 37 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 37 I C 1.971 178.056 176.117 -0.053 0.000 1.100 37 I CA 1.307 62.574 61.300 -0.054 0.000 1.374 37 I CB -0.436 37.528 38.000 -0.060 0.000 1.057 37 I HN 0.222 nan 8.210 nan 0.000 0.413 38 D N 0.275 120.675 120.400 -0.000 0.000 2.178 38 D HA -0.134 4.506 4.640 -0.000 0.000 0.201 38 D C 2.215 178.516 176.300 0.002 0.000 0.980 38 D CA 1.365 55.383 54.000 0.030 0.000 0.842 38 D CB -0.254 40.606 40.800 0.099 0.000 0.948 38 D HN 0.266 nan 8.370 nan 0.000 0.472 39 T N 0.902 115.460 114.554 0.006 0.000 2.777 39 T HA -0.034 4.316 4.350 -0.000 0.000 0.266 39 T C 2.211 176.918 174.700 0.012 0.000 1.040 39 T CA 0.476 62.584 62.100 0.015 0.000 1.141 39 T CB -0.163 68.718 68.868 0.022 0.000 0.868 39 T HN 0.133 nan 8.240 nan 0.000 0.444 40 L N 0.295 121.519 121.223 0.001 0.000 2.046 40 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 40 L C 2.438 179.298 176.870 -0.017 0.000 1.077 40 L CA 1.250 56.100 54.840 0.016 0.000 0.747 40 L CB -0.648 41.407 42.059 -0.005 0.000 0.896 40 L HN 0.260 nan 8.230 nan 0.000 0.432 41 I N -0.041 120.475 120.570 -0.091 0.000 2.202 41 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 41 I C 2.141 178.220 176.117 -0.063 0.000 1.091 41 I CA 1.535 62.749 61.300 -0.143 0.000 1.368 41 I CB -0.290 37.493 38.000 -0.362 0.000 1.058 41 I HN 0.247 nan 8.210 nan 0.000 0.410 42 D N 0.826 121.209 120.400 -0.029 0.000 2.219 42 D HA -0.114 4.526 4.640 -0.000 0.000 0.205 42 D C 1.998 178.304 176.300 0.009 0.000 0.970 42 D CA 1.076 55.078 54.000 0.004 0.000 0.851 42 D CB 0.146 40.959 40.800 0.022 0.000 0.943 42 D HN 0.306 nan 8.370 nan 0.000 0.488 43 A N -1.058 121.771 122.820 0.016 0.000 2.208 43 A HA 0.444 4.764 4.320 -0.000 0.000 0.209 43 A C 1.748 179.347 177.584 0.025 0.000 1.161 43 A CA 1.007 53.058 52.037 0.023 0.000 0.782 43 A CB -0.108 18.917 19.000 0.042 0.000 0.816 43 A HN 0.384 nan 8.150 nan 0.000 0.477 44 G N -2.482 106.336 108.800 0.029 0.000 2.198 44 G HA2 0.237 4.196 3.960 -0.000 0.000 0.156 44 G HA3 0.237 4.196 3.960 -0.000 0.000 0.156 44 G C 0.305 175.254 174.900 0.081 0.000 1.012 44 G CA -0.054 45.070 45.100 0.040 0.000 0.692 44 G HN 1.365 nan 8.290 nan 0.000 0.492 45 A N 0.445 123.306 122.820 0.069 0.000 2.520 45 A HA 0.498 4.817 4.320 -0.000 0.000 0.245 45 A C 1.140 178.697 177.584 -0.045 0.000 1.072 45 A CA 0.964 53.017 52.037 0.025 0.000 0.761 45 A CB 0.282 19.244 19.000 -0.064 0.000 1.004 45 A HN 0.200 nan 8.150 nan 0.000 0.499 46 D N 0.739 121.100 120.400 -0.064 0.000 2.271 46 D HA 0.305 4.944 4.640 -0.000 0.000 0.206 46 D C 0.737 176.935 176.300 -0.170 0.000 0.967 46 D CA 1.681 55.621 54.000 -0.100 0.000 0.867 46 D CB 0.384 41.137 40.800 -0.080 0.000 0.960 46 D HN 0.736 nan 8.370 nan 0.000 0.509 47 A N -0.168 122.539 122.820 -0.188 0.000 2.581 47 A HA 0.681 5.001 4.320 -0.000 0.000 0.290 47 A C -1.726 175.752 177.584 -0.176 0.000 1.119 47 A CA -0.592 51.324 52.037 -0.202 0.000 0.670 47 A CB 1.022 19.902 19.000 -0.201 0.000 1.280 47 A HN 0.029 nan 8.150 nan 0.000 0.425 48 L N 0.381 121.527 121.223 -0.130 0.000 2.370 48 L HA 0.643 4.982 4.340 -0.000 0.000 0.266 48 L C -0.271 176.592 176.870 -0.012 0.000 1.002 48 L CA -0.423 54.358 54.840 -0.098 0.000 0.818 48 L CB 2.201 44.196 42.059 -0.106 0.000 1.325 48 L HN 0.877 nan 8.230 nan 0.000 0.418 49 E N 3.294 123.510 120.200 0.027 0.000 2.176 49 E HA 0.620 4.970 4.350 -0.000 0.000 0.267 49 E C -1.796 174.831 176.600 0.044 0.000 0.893 49 E CA -0.584 55.920 56.400 0.172 0.000 0.761 49 E CB 1.713 31.625 29.700 0.353 0.000 1.133 49 E HN 0.474 nan 8.360 nan 0.000 0.409 50 L N 3.344 124.577 121.223 0.018 0.000 2.409 50 L HA 0.542 4.881 4.340 -0.000 0.000 0.272 50 L C 0.260 177.095 176.870 -0.058 0.000 0.980 50 L CA -1.022 53.710 54.840 -0.181 0.000 0.826 50 L CB 2.109 44.087 42.059 -0.135 0.000 1.268 50 L HN 0.617 nan 8.230 nan 0.000 0.407 51 G N 2.267 110.966 108.800 -0.169 0.000 2.356 51 G HA2 0.511 4.470 3.960 -0.000 0.000 0.298 51 G HA3 0.511 4.470 3.960 -0.000 0.000 0.298 51 G C -0.500 174.404 174.900 0.008 0.000 1.145 51 G CA -0.354 44.814 45.100 0.113 0.000 0.850 51 G HN 0.275 nan 8.290 nan 0.000 0.487 52 V N 4.607 124.547 119.914 0.043 0.000 2.461 52 V HA 0.197 4.317 4.120 -0.000 0.000 0.275 52 V C -1.759 174.369 176.094 0.056 0.000 1.047 52 V CA -1.324 60.975 62.300 -0.002 0.000 0.955 52 V CB 1.596 33.419 31.823 -0.001 0.000 0.988 52 V HN 0.587 nan 8.190 nan 0.000 0.471 53 P HA 0.086 nan 4.420 nan 0.000 0.261 53 P C -1.000 176.374 177.300 0.124 0.000 1.183 53 P CA 0.347 63.308 63.100 -0.232 0.000 0.761 53 P CB 0.090 31.301 31.700 -0.815 0.000 0.785 54 F N 2.178 122.218 119.950 0.150 0.000 2.576 54 F HA 0.312 4.839 4.527 -0.000 0.000 0.313 54 F C 1.338 177.387 175.800 0.414 0.000 1.078 54 F CA -0.798 57.398 58.000 0.326 0.000 0.921 54 F CB 1.555 40.644 39.000 0.148 0.000 1.232 54 F HN 0.283 nan 8.300 nan 0.000 0.459 55 S N 0.783 116.159 115.700 -0.540 0.000 2.423 55 S HA -0.033 4.437 4.470 -0.000 0.000 0.231 55 S C 0.012 174.240 174.600 -0.620 0.000 1.014 55 S CA 1.232 59.067 58.200 -0.608 0.000 0.965 55 S CB -0.214 62.571 63.200 -0.691 0.000 0.785 55 S HN 0.636 nan 8.310 nan 0.000 0.495 56 D N 2.518 122.282 120.400 -1.060 0.000 2.552 56 D HA 0.241 4.881 4.640 -0.000 0.000 0.285 56 D C -2.948 173.124 176.300 -0.381 0.000 1.206 56 D CA -1.095 52.572 54.000 -0.555 0.000 0.826 56 D CB 1.525 42.053 40.800 -0.453 0.000 1.179 56 D HN 0.309 nan 8.370 nan 0.000 0.508 57 P HA 0.063 nan 4.420 nan 0.000 0.252 57 P C 1.111 178.314 177.300 -0.160 0.000 1.727 57 P CA -0.431 62.364 63.100 -0.508 0.000 1.134 57 P CB 0.155 31.824 31.700 -0.051 0.000 1.876 58 L N -0.180 120.963 121.223 -0.132 0.000 2.622 58 L HA 0.265 4.605 4.340 -0.000 0.000 0.233 58 L C 1.608 178.580 176.870 0.169 0.000 1.156 58 L CA 1.148 56.026 54.840 0.063 0.000 0.866 58 L CB -1.188 40.909 42.059 0.064 0.000 0.980 58 L HN 0.128 nan 8.230 nan 0.000 0.448 59 A N -1.703 121.301 122.820 0.306 0.000 2.387 59 A HA 0.256 4.576 4.320 -0.000 0.000 0.234 59 A C 0.225 177.893 177.584 0.140 0.000 1.253 59 A CA -0.271 51.904 52.037 0.230 0.000 0.894 59 A CB -0.258 18.874 19.000 0.219 0.000 0.963 59 A HN 0.389 nan 8.150 nan 0.000 0.508 60 D N 0.045 120.515 120.400 0.117 0.000 2.248 60 D HA 0.456 5.096 4.640 -0.000 0.000 0.246 60 D C 0.458 176.753 176.300 -0.007 0.000 1.027 60 D CA 0.061 54.070 54.000 0.015 0.000 0.853 60 D CB 1.931 42.766 40.800 0.058 0.000 1.243 60 D HN 0.196 nan 8.370 nan 0.000 0.462 61 G N 1.341 110.108 108.800 -0.055 0.000 2.588 61 G HA2 0.197 4.157 3.960 -0.000 0.000 0.278 61 G HA3 0.197 4.157 3.960 -0.000 0.000 0.278 61 G C -1.621 173.269 174.900 -0.016 0.000 1.307 61 G CA -0.770 44.309 45.100 -0.034 0.000 1.016 61 G HN 0.221 nan 8.290 nan 0.000 0.503 62 P HA -0.087 nan 4.420 nan 0.000 0.216 62 P C 2.012 179.314 177.300 0.004 0.000 1.150 62 P CA 1.700 64.800 63.100 -0.001 0.000 0.843 62 P CB 0.010 31.708 31.700 -0.002 0.000 0.787 63 T N -0.415 114.137 114.554 -0.003 0.000 2.708 63 T HA -0.113 4.237 4.350 -0.000 0.000 0.266 63 T C 1.765 176.483 174.700 0.030 0.000 1.037 63 T CA 1.223 63.327 62.100 0.007 0.000 1.146 63 T CB -0.835 68.031 68.868 -0.002 0.000 0.865 63 T HN 0.096 nan 8.240 nan 0.000 0.435 64 I N 0.650 121.240 120.570 0.033 0.000 2.617 64 I HA -0.101 4.069 4.170 -0.000 0.000 0.256 64 I C 2.678 178.843 176.117 0.080 0.000 1.167 64 I CA 0.835 62.186 61.300 0.084 0.000 1.469 64 I CB -0.302 37.744 38.000 0.077 0.000 1.098 64 I HN 0.274 nan 8.210 nan 0.000 0.436 65 Q N 0.596 120.426 119.800 0.049 0.000 2.096 65 Q HA -0.210 4.130 4.340 -0.000 0.000 0.204 65 Q C 1.915 177.947 176.000 0.053 0.000 0.982 65 Q CA 1.499 57.331 55.803 0.048 0.000 0.850 65 Q CB -0.135 28.616 28.738 0.023 0.000 0.901 65 Q HN 0.478 nan 8.270 nan 0.000 0.422 66 N N 0.023 118.747 118.700 0.040 0.000 2.309 66 N HA -0.085 4.655 4.740 -0.000 0.000 0.182 66 N C 1.518 177.051 175.510 0.038 0.000 1.018 66 N CA 1.108 54.180 53.050 0.037 0.000 0.876 66 N CB -0.112 38.389 38.487 0.023 0.000 0.972 66 N HN 0.231 nan 8.380 nan 0.000 0.434 67 A N 1.200 124.047 122.820 0.044 0.000 1.898 67 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 67 A C 2.075 179.662 177.584 0.005 0.000 1.181 67 A CA 1.401 53.456 52.037 0.030 0.000 0.620 67 A CB -0.621 18.416 19.000 0.062 0.000 0.819 67 A HN 0.293 nan 8.150 nan 0.000 0.442 68 N N -0.426 118.294 118.700 0.032 0.000 2.120 68 N HA -0.116 4.624 4.740 -0.000 0.000 0.188 68 N C 1.543 177.070 175.510 0.029 0.000 1.024 68 N CA 1.280 54.316 53.050 -0.022 0.000 0.852 68 N CB -0.274 38.268 38.487 0.092 0.000 1.003 68 N HN 0.399 nan 8.380 nan 0.000 0.424 69 L N 1.390 122.688 121.223 0.126 0.000 2.017 69 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 69 L C 1.897 178.835 176.870 0.113 0.000 1.073 69 L CA 1.628 56.574 54.840 0.175 0.000 0.745 69 L CB -0.301 41.818 42.059 0.100 0.000 0.894 69 L HN 0.074 nan 8.230 nan 0.000 0.432 70 R N -0.623 119.904 120.500 0.045 0.000 2.081 70 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 70 R C 2.228 178.526 176.300 -0.004 0.000 1.131 70 R CA 1.264 57.376 56.100 0.021 0.000 0.960 70 R CB -0.681 29.620 30.300 0.002 0.000 0.856 70 R HN 0.530 nan 8.270 nan 0.000 0.436 71 A N 0.661 123.436 122.820 -0.075 0.000 1.933 71 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 71 A C 1.812 179.324 177.584 -0.121 0.000 1.175 71 A CA 1.147 53.095 52.037 -0.148 0.000 0.628 71 A CB -0.497 18.339 19.000 -0.273 0.000 0.814 71 A HN 0.174 nan 8.150 nan 0.000 0.444 72 F N 0.171 120.126 119.950 0.008 0.000 2.186 72 F HA -0.023 4.504 4.527 -0.000 0.000 0.299 72 F C 2.737 178.537 175.800 0.000 0.000 1.090 72 F CA 0.503 58.505 58.000 0.004 0.000 1.307 72 F CB -0.707 38.289 39.000 -0.007 0.000 1.019 72 F HN 0.257 nan 8.300 nan 0.000 0.489 73 A N -0.203 122.723 122.820 0.176 0.000 1.972 73 A HA -0.005 4.314 4.320 -0.000 0.000 0.219 73 A C 2.270 179.895 177.584 0.069 0.000 1.169 73 A CA 1.537 53.633 52.037 0.098 0.000 0.635 73 A CB -1.108 17.930 19.000 0.064 0.000 0.810 73 A HN 0.252 nan 8.150 nan 0.000 0.446 74 A N -1.772 121.080 122.820 0.053 0.000 2.238 74 A HA 0.413 4.732 4.320 -0.000 0.000 0.208 74 A C 1.747 179.357 177.584 0.042 0.000 1.177 74 A CA 1.139 53.194 52.037 0.031 0.000 0.804 74 A CB -0.961 18.041 19.000 0.004 0.000 0.823 74 A HN 1.870 nan 8.150 nan 0.000 0.482 75 G N -1.172 107.676 108.800 0.081 0.000 2.143 75 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.248 75 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.248 75 G C 0.170 175.123 174.900 0.087 0.000 0.991 75 G CA 0.141 45.299 45.100 0.097 0.000 0.689 75 G HN 0.775 nan 8.290 nan 0.000 0.522 76 V N 2.122 122.064 119.914 0.046 0.000 2.485 76 V HA 0.483 4.602 4.120 -0.000 0.000 0.287 76 V C 1.218 177.334 176.094 0.035 0.000 1.022 76 V CA 0.809 63.107 62.300 -0.003 0.000 1.067 76 V CB 0.654 32.420 31.823 -0.094 0.000 0.967 76 V HN 0.774 nan 8.190 nan 0.000 0.479 77 T N 3.219 117.810 114.554 0.061 0.000 2.950 77 T HA 0.489 4.839 4.350 -0.000 0.000 0.288 77 T C -2.019 172.733 174.700 0.087 0.000 1.035 77 T CA -2.179 59.986 62.100 0.109 0.000 1.028 77 T CB 2.084 71.021 68.868 0.115 0.000 1.109 77 T HN 0.316 nan 8.240 nan 0.000 0.514 78 P HA 0.047 nan 4.420 nan 0.000 0.218 78 P C 1.599 179.009 177.300 0.184 0.000 1.149 78 P CA 1.191 64.369 63.100 0.130 0.000 0.817 78 P CB -0.246 31.587 31.700 0.223 0.000 0.785 79 A N -0.257 122.681 122.820 0.196 0.000 1.933 79 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 79 A C 2.204 179.879 177.584 0.151 0.000 1.175 79 A CA 1.518 53.678 52.037 0.206 0.000 0.628 79 A CB -1.235 17.843 19.000 0.131 0.000 0.814 79 A HN 0.196 nan 8.150 nan 0.000 0.444 80 Q N -1.165 118.688 119.800 0.089 0.000 2.167 80 Q HA -0.150 4.189 4.340 -0.000 0.000 0.202 80 Q C 2.217 178.229 176.000 0.021 0.000 0.970 80 Q CA 1.420 57.253 55.803 0.050 0.000 0.855 80 Q CB -0.418 28.338 28.738 0.029 0.000 0.911 80 Q HN 0.761 nan 8.270 nan 0.000 0.438 81 C N -0.252 119.036 119.300 -0.020 0.000 2.425 81 C HA -0.111 4.349 4.460 -0.000 0.000 0.277 81 C C 2.229 177.134 174.990 -0.142 0.000 1.280 81 C CA 0.400 59.346 59.018 -0.120 0.000 1.744 81 C CB -0.949 26.658 27.740 -0.222 0.000 1.989 81 C HN 0.442 nan 8.230 nan 0.000 0.491 82 F N 1.406 121.346 119.950 -0.016 0.000 2.234 82 F HA -0.083 4.444 4.527 -0.001 0.000 0.299 82 F C 2.338 178.118 175.800 -0.033 0.000 1.087 82 F CA 1.471 59.447 58.000 -0.041 0.000 1.340 82 F CB -0.693 38.271 39.000 -0.061 0.000 1.031 82 F HN 0.368 nan 8.300 nan 0.000 0.500 83 E N -0.330 119.959 120.200 0.149 0.000 2.077 83 E HA -0.232 4.117 4.350 -0.000 0.000 0.193 83 E C 2.233 178.858 176.600 0.042 0.000 0.989 83 E CA 1.427 57.873 56.400 0.078 0.000 0.800 83 E CB -0.286 29.446 29.700 0.054 0.000 0.746 83 E HN 0.410 nan 8.360 nan 0.000 0.452 84 M N 0.503 120.114 119.600 0.018 0.000 2.117 84 M HA -0.182 4.298 4.480 -0.000 0.000 0.262 84 M C 2.336 178.635 176.300 -0.001 0.000 1.065 84 M CA 1.389 56.686 55.300 -0.005 0.000 1.114 84 M CB -0.287 32.292 32.600 -0.035 0.000 1.361 84 M HN 0.120 nan 8.290 nan 0.000 0.408 85 L N -0.269 120.951 121.223 -0.005 0.000 2.046 85 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 85 L C 2.832 179.724 176.870 0.036 0.000 1.077 85 L CA 1.208 56.051 54.840 0.005 0.000 0.747 85 L CB -0.883 41.175 42.059 -0.002 0.000 0.896 85 L HN 0.310 nan 8.230 nan 0.000 0.432 86 A N -0.148 122.704 122.820 0.054 0.000 1.902 86 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 86 A C 2.202 179.798 177.584 0.020 0.000 1.181 86 A CA 1.719 53.780 52.037 0.040 0.000 0.623 86 A CB -0.658 18.365 19.000 0.039 0.000 0.818 86 A HN 0.325 nan 8.150 nan 0.000 0.443 87 L N -0.039 121.194 121.223 0.016 0.000 2.056 87 L HA -0.061 4.278 4.340 -0.000 0.000 0.207 87 L C 2.187 179.061 176.870 0.008 0.000 1.078 87 L CA 1.625 56.468 54.840 0.004 0.000 0.749 87 L CB -0.481 41.579 42.059 0.003 0.000 0.901 87 L HN 0.433 nan 8.230 nan 0.000 0.433 88 I N -0.700 119.889 120.570 0.032 0.000 2.226 88 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 88 I C 2.610 178.782 176.117 0.092 0.000 1.100 88 I CA 1.288 62.639 61.300 0.086 0.000 1.374 88 I CB -0.360 37.679 38.000 0.065 0.000 1.057 88 I HN 0.263 nan 8.210 nan 0.000 0.413 89 R N 1.523 122.051 120.500 0.046 0.000 2.115 89 R HA -0.151 4.188 4.340 -0.000 0.000 0.230 89 R C 1.889 178.189 176.300 0.000 0.000 1.111 89 R CA 1.554 57.674 56.100 0.033 0.000 0.976 89 R CB -0.426 29.887 30.300 0.023 0.000 0.870 89 R HN 0.372 nan 8.270 nan 0.000 0.445 90 E N -0.195 119.994 120.200 -0.018 0.000 2.204 90 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 90 E C 1.623 178.164 176.600 -0.098 0.000 0.989 90 E CA 1.125 57.498 56.400 -0.044 0.000 0.824 90 E CB 0.104 29.783 29.700 -0.035 0.000 0.756 90 E HN 0.331 nan 8.360 nan 0.000 0.477 91 K N -0.330 119.970 120.400 -0.166 0.000 2.186 91 K HA 0.029 4.348 4.320 -0.000 0.000 0.202 91 K C 0.236 176.490 176.600 -0.576 0.000 1.052 91 K CA 0.627 56.677 56.287 -0.394 0.000 0.965 91 K CB 0.359 32.524 32.500 -0.558 0.000 0.746 91 K HN 0.147 nan 8.250 nan 0.000 0.457 92 H N 0.468 119.522 119.070 -0.027 0.000 2.887 92 H HA 0.131 4.687 4.556 -0.000 0.000 0.300 92 H C -2.097 173.208 175.328 -0.039 0.000 1.038 92 H CA -1.888 54.139 56.048 -0.035 0.000 1.352 92 H CB 1.577 31.314 29.762 -0.042 0.000 1.473 92 H HN 0.024 nan 8.280 nan 0.000 0.503 93 P HA -0.070 nan 4.420 nan 0.000 0.227 93 P C 1.178 178.476 177.300 -0.003 0.000 1.161 93 P CA 0.858 63.964 63.100 0.009 0.000 0.788 93 P CB 0.421 32.117 31.700 -0.006 0.000 0.822 94 T N -4.260 110.290 114.554 -0.006 0.000 2.985 94 T HA 0.210 4.559 4.350 -0.000 0.000 0.254 94 T C 0.869 175.515 174.700 -0.090 0.000 1.021 94 T CA -0.343 61.730 62.100 -0.044 0.000 0.957 94 T CB -0.510 68.335 68.868 -0.039 0.000 1.047 94 T HN -0.023 nan 8.240 nan 0.000 0.511 95 I N 3.704 124.226 120.570 -0.080 0.000 2.618 95 I HA 0.265 4.435 4.170 -0.000 0.000 0.284 95 I C -2.571 173.418 176.117 -0.212 0.000 1.146 95 I CA -2.541 58.671 61.300 -0.147 0.000 1.425 95 I CB 1.182 39.100 38.000 -0.138 0.000 1.383 95 I HN -0.010 nan 8.210 nan 0.000 0.562 96 P HA 0.252 nan 4.420 nan 0.000 0.271 96 P C -1.042 176.070 177.300 -0.312 0.000 1.216 96 P CA 0.205 62.977 63.100 -0.547 0.000 0.771 96 P CB 0.541 31.546 31.700 -1.159 0.000 0.864 97 I N 2.510 122.973 120.570 -0.178 0.000 2.418 97 I HA 0.500 4.670 4.170 -0.000 0.000 0.287 97 I C 0.579 176.763 176.117 0.113 0.000 1.008 97 I CA -0.289 60.993 61.300 -0.029 0.000 1.104 97 I CB 2.035 40.023 38.000 -0.019 0.000 1.264 97 I HN 0.340 nan 8.210 nan 0.000 0.438 98 G N 6.777 115.689 108.800 0.186 0.000 2.448 98 G HA2 0.757 4.717 3.960 -0.000 0.000 0.324 98 G HA3 0.757 4.717 3.960 -0.000 0.000 0.324 98 G C -0.938 174.081 174.900 0.198 0.000 1.203 98 G CA -0.562 44.715 45.100 0.294 0.000 0.954 98 G HN 0.383 nan 8.290 nan 0.000 0.480 99 L N 1.725 123.058 121.223 0.183 0.000 2.334 99 L HA 0.493 4.833 4.340 -0.000 0.000 0.275 99 L C -0.427 176.532 176.870 0.148 0.000 1.036 99 L CA -1.089 53.832 54.840 0.135 0.000 0.807 99 L CB 1.976 44.103 42.059 0.113 0.000 1.231 99 L HN 0.185 nan 8.230 nan 0.000 0.438 100 L N 4.143 125.458 121.223 0.153 0.000 2.294 100 L HA 0.496 4.835 4.340 -0.000 0.000 0.283 100 L C -0.742 176.124 176.870 -0.006 0.000 1.015 100 L CA -0.089 54.805 54.840 0.090 0.000 0.831 100 L CB 1.243 43.447 42.059 0.242 0.000 1.217 100 L HN 0.612 nan 8.230 nan 0.000 0.420 101 M N 4.399 123.906 119.600 -0.154 0.000 2.761 101 M HA 0.441 4.921 4.480 -0.000 0.000 0.305 101 M C -1.164 174.850 176.300 -0.477 0.000 1.235 101 M CA -0.574 54.596 55.300 -0.217 0.000 0.850 101 M CB 1.893 34.356 32.600 -0.228 0.000 1.744 101 M HN 0.324 nan 8.290 nan 0.000 0.480 102 Y N -0.944 119.137 120.300 -0.365 0.000 2.468 102 Y HA 0.534 5.084 4.550 -0.000 0.000 0.342 102 Y C 1.135 176.744 175.900 -0.485 0.000 1.021 102 Y CA -0.341 57.470 58.100 -0.481 0.000 1.079 102 Y CB 1.825 39.772 38.460 -0.856 0.000 1.226 102 Y HN 0.854 nan 8.280 nan 0.000 0.460 103 A N 1.784 124.474 122.820 -0.216 0.000 1.948 103 A HA -0.282 4.037 4.320 -0.000 0.000 0.220 103 A C 1.899 179.466 177.584 -0.028 0.000 1.177 103 A CA 2.439 54.395 52.037 -0.135 0.000 0.636 103 A CB -0.606 18.331 19.000 -0.105 0.000 0.815 103 A HN 0.899 nan 8.150 nan 0.000 0.449 104 N N -0.182 118.470 118.700 -0.080 0.000 2.223 104 N HA -0.056 4.684 4.740 -0.000 0.000 0.185 104 N C 1.449 176.991 175.510 0.054 0.000 1.016 104 N CA 1.189 54.284 53.050 0.074 0.000 0.863 104 N CB -0.362 38.232 38.487 0.178 0.000 0.983 104 N HN 0.520 nan 8.380 nan 0.000 0.429 105 L N -0.848 120.294 121.223 -0.136 0.000 2.217 105 L HA -0.051 4.289 4.340 -0.000 0.000 0.211 105 L C 1.835 178.577 176.870 -0.213 0.000 1.107 105 L CA 0.451 55.239 54.840 -0.087 0.000 0.783 105 L CB -0.148 41.849 42.059 -0.104 0.000 0.919 105 L HN 0.079 nan 8.230 nan 0.000 0.442 106 V N -1.020 118.667 119.914 -0.378 0.000 2.446 106 V HA -0.218 3.901 4.120 -0.000 0.000 0.244 106 V C 2.067 178.122 176.094 -0.065 0.000 1.039 106 V CA 1.364 63.299 62.300 -0.608 0.000 1.045 106 V CB -0.401 31.145 31.823 -0.463 0.000 0.681 106 V HN 0.317 nan 8.190 nan 0.000 0.459 107 F N 1.739 121.669 119.950 -0.033 0.000 2.367 107 F HA -0.033 4.494 4.527 -0.001 0.000 0.298 107 F C 2.128 177.941 175.800 0.021 0.000 1.094 107 F CA 1.239 59.246 58.000 0.012 0.000 1.409 107 F CB -0.371 38.672 39.000 0.071 0.000 1.064 107 F HN 0.206 nan 8.300 nan 0.000 0.528 108 N N 1.272 120.012 118.700 0.066 0.000 2.058 108 N HA -0.352 4.388 4.740 -0.000 0.000 0.200 108 N C 1.206 176.662 175.510 -0.089 0.000 1.033 108 N CA 2.290 55.354 53.050 0.023 0.000 0.880 108 N CB -0.583 37.965 38.487 0.101 0.000 1.069 108 N HN 0.343 nan 8.380 nan 0.000 0.461 109 N N -0.438 118.231 118.700 -0.051 0.000 2.273 109 N HA 0.266 5.005 4.740 -0.000 0.000 0.231 109 N C -1.198 174.251 175.510 -0.102 0.000 1.134 109 N CA 0.486 53.500 53.050 -0.060 0.000 0.856 109 N CB 0.448 38.940 38.487 0.008 0.000 1.068 109 N HN 0.474 nan 8.380 nan 0.000 0.510 110 G N 0.557 109.237 108.800 -0.201 0.000 3.367 110 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.686 110 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.686 110 G C 0.556 175.423 174.900 -0.055 0.000 1.146 110 G CA -0.413 44.579 45.100 -0.180 0.000 0.913 110 G HN 0.173 nan 8.290 nan 0.000 0.554 111 I N 0.992 121.527 120.570 -0.060 0.000 2.179 111 I HA -0.163 4.007 4.170 -0.000 0.000 0.242 111 I C 2.453 178.699 176.117 0.215 0.000 1.088 111 I CA 2.071 63.417 61.300 0.076 0.000 1.357 111 I CB -0.147 37.808 38.000 -0.075 0.000 1.051 111 I HN 0.738 nan 8.210 nan 0.000 0.409 112 D N 0.842 121.310 120.400 0.115 0.000 2.117 112 D HA -0.170 4.470 4.640 -0.000 0.000 0.197 112 D C 2.175 178.476 176.300 0.001 0.000 0.987 112 D CA 1.440 55.521 54.000 0.134 0.000 0.829 112 D CB 0.078 40.952 40.800 0.124 0.000 0.961 112 D HN 0.305 nan 8.370 nan 0.000 0.460 113 A N -0.512 122.302 122.820 -0.010 0.000 1.933 113 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 113 A C 2.094 179.606 177.584 -0.120 0.000 1.175 113 A CA 1.114 53.102 52.037 -0.082 0.000 0.628 113 A CB -1.098 17.869 19.000 -0.055 0.000 0.814 113 A HN 0.449 nan 8.150 nan 0.000 0.444 114 F N -0.688 119.175 119.950 -0.145 0.000 2.075 114 F HA -0.171 4.355 4.527 -0.001 0.000 0.297 114 F C 2.093 177.743 175.800 -0.249 0.000 1.113 114 F CA 1.803 59.693 58.000 -0.184 0.000 1.218 114 F CB -0.424 38.471 39.000 -0.176 0.000 0.984 114 F HN 0.295 nan 8.300 nan 0.000 0.472 115 Y N 0.114 120.384 120.300 -0.050 0.000 2.293 115 Y HA -0.075 4.474 4.550 -0.000 0.000 0.291 115 Y C 2.550 178.189 175.900 -0.435 0.000 1.137 115 Y CA 1.118 59.125 58.100 -0.155 0.000 1.202 115 Y CB -1.145 37.337 38.460 0.036 0.000 0.990 115 Y HN 0.167 nan 8.280 nan 0.000 0.537 116 A N 0.056 122.496 122.820 -0.633 0.000 1.933 116 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 116 A C 2.189 179.582 177.584 -0.318 0.000 1.175 116 A CA 1.831 53.529 52.037 -0.563 0.000 0.628 116 A CB -0.539 18.178 19.000 -0.472 0.000 0.814 116 A HN 0.346 nan 8.150 nan 0.000 0.444 117 R N -0.364 119.863 120.500 -0.454 0.000 2.075 117 R HA -0.090 4.249 4.340 -0.000 0.000 0.232 117 R C 1.995 177.999 176.300 -0.493 0.000 1.126 117 R CA 2.045 57.777 56.100 -0.613 0.000 0.963 117 R CB -1.345 28.314 30.300 -1.069 0.000 0.858 117 R HN 0.516 nan 8.270 nan 0.000 0.435 118 C N 0.444 119.510 119.300 -0.390 0.000 2.413 118 C HA -0.091 4.369 4.460 -0.000 0.000 0.276 118 C C 2.500 177.484 174.990 -0.010 0.000 1.248 118 C CA 1.256 60.226 59.018 -0.080 0.000 1.742 118 C CB -0.848 26.842 27.740 -0.084 0.000 2.017 118 C HN 0.659 nan 8.230 nan 0.000 0.481 119 E N 0.276 120.470 120.200 -0.011 0.000 2.077 119 E HA -0.281 4.068 4.350 -0.000 0.000 0.193 119 E C 2.234 178.842 176.600 0.013 0.000 0.989 119 E CA 1.201 57.631 56.400 0.049 0.000 0.800 119 E CB -0.269 29.498 29.700 0.113 0.000 0.746 119 E HN 0.705 nan 8.360 nan 0.000 0.452 120 Q N 0.308 120.083 119.800 -0.042 0.000 2.124 120 Q HA -0.140 4.199 4.340 -0.000 0.000 0.202 120 Q C 2.166 178.152 176.000 -0.025 0.000 0.977 120 Q CA 1.971 57.747 55.803 -0.046 0.000 0.850 120 Q CB 0.082 28.759 28.738 -0.103 0.000 0.901 120 Q HN 0.370 nan 8.270 nan 0.000 0.429 121 V N -4.014 115.893 119.914 -0.012 0.000 3.541 121 V HA 0.368 4.487 4.120 -0.000 0.000 0.267 121 V C 1.079 177.198 176.094 0.042 0.000 1.213 121 V CA 0.894 63.215 62.300 0.036 0.000 1.149 121 V CB 0.046 31.939 31.823 0.116 0.000 0.822 121 V HN 0.443 nan 8.190 nan 0.000 0.462 122 G N -0.132 108.692 108.800 0.040 0.000 2.134 122 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.209 122 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.209 122 G C 0.003 174.932 174.900 0.048 0.000 0.993 122 G CA -0.040 45.084 45.100 0.039 0.000 0.669 122 G HN 0.694 nan 8.290 nan 0.000 0.519 123 V N 0.737 120.693 119.914 0.070 0.000 2.843 123 V HA 0.226 4.345 4.120 -0.000 0.000 0.305 123 V C 1.228 177.391 176.094 0.115 0.000 1.065 123 V CA 0.886 63.238 62.300 0.086 0.000 1.116 123 V CB 1.286 33.172 31.823 0.104 0.000 0.968 123 V HN 0.349 nan 8.190 nan 0.000 0.487 124 D N 0.890 121.376 120.400 0.142 0.000 2.379 124 D HA 0.111 4.750 4.640 -0.000 0.000 0.218 124 D C 0.639 177.155 176.300 0.359 0.000 1.006 124 D CA 0.819 54.948 54.000 0.216 0.000 0.893 124 D CB 0.921 41.785 40.800 0.106 0.000 1.019 124 D HN 0.674 nan 8.370 nan 0.000 0.503 125 S N -0.438 115.485 115.700 0.371 0.000 2.596 125 S HA 0.621 5.090 4.470 -0.000 0.000 0.270 125 S C -1.067 173.690 174.600 0.261 0.000 1.155 125 S CA -0.742 57.650 58.200 0.319 0.000 0.827 125 S CB 2.647 66.046 63.200 0.331 0.000 1.130 125 S HN -0.162 nan 8.310 nan 0.000 0.467 126 V N 1.741 121.778 119.914 0.205 0.000 2.668 126 V HA 0.580 4.700 4.120 -0.000 0.000 0.304 126 V C -1.438 174.677 176.094 0.034 0.000 1.071 126 V CA -0.580 61.830 62.300 0.184 0.000 0.894 126 V CB 1.548 33.569 31.823 0.330 0.000 1.008 126 V HN 0.927 nan 8.190 nan 0.000 0.425 127 L N 6.889 128.105 121.223 -0.012 0.000 2.280 127 L HA 0.689 5.029 4.340 -0.000 0.000 0.287 127 L C -0.488 176.265 176.870 -0.195 0.000 1.023 127 L CA -0.051 54.703 54.840 -0.144 0.000 0.819 127 L CB 1.642 43.647 42.059 -0.090 0.000 1.212 127 L HN 0.445 nan 8.230 nan 0.000 0.420 128 V N 6.739 126.492 119.914 -0.269 0.000 2.318 128 V HA 0.413 4.532 4.120 -0.000 0.000 0.271 128 V C 1.351 177.216 176.094 -0.381 0.000 1.030 128 V CA 0.132 62.220 62.300 -0.353 0.000 0.844 128 V CB 0.408 31.975 31.823 -0.427 0.000 1.015 128 V HN 0.993 nan 8.190 nan 0.000 0.460 129 A N 4.037 126.564 122.820 -0.489 0.000 1.972 129 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 129 A C 1.490 178.922 177.584 -0.254 0.000 1.169 129 A CA 1.824 53.602 52.037 -0.431 0.000 0.635 129 A CB -0.204 18.394 19.000 -0.670 0.000 0.810 129 A HN 0.899 nan 8.150 nan 0.000 0.446 130 D N -0.896 119.372 120.400 -0.218 0.000 2.491 130 D HA 0.238 4.877 4.640 -0.000 0.000 0.228 130 D C -0.421 175.790 176.300 -0.147 0.000 1.183 130 D CA -0.175 53.771 54.000 -0.089 0.000 0.827 130 D CB -0.201 40.632 40.800 0.055 0.000 0.989 130 D HN 0.060 nan 8.370 nan 0.000 0.494 131 V N 2.812 122.590 119.914 -0.227 0.000 2.304 131 V HA 0.324 4.443 4.120 -0.000 0.000 0.278 131 V C -1.996 174.033 176.094 -0.108 0.000 1.018 131 V CA -1.317 60.831 62.300 -0.254 0.000 0.814 131 V CB 1.554 33.032 31.823 -0.575 0.000 1.021 131 V HN 0.124 nan 8.190 nan 0.000 0.440 132 P HA 0.182 nan 4.420 nan 0.000 0.276 132 P C 1.284 178.576 177.300 -0.013 0.000 1.261 132 P CA -0.183 62.906 63.100 -0.018 0.000 0.800 132 P CB 1.577 33.259 31.700 -0.030 0.000 1.066 133 V N -1.142 118.739 119.914 -0.056 0.000 2.453 133 V HA -0.265 3.855 4.120 -0.000 0.000 0.252 133 V C 1.911 177.923 176.094 -0.137 0.000 1.068 133 V CA 2.038 64.221 62.300 -0.196 0.000 1.070 133 V CB -1.797 29.886 31.823 -0.233 0.000 0.664 133 V HN 0.371 nan 8.190 nan 0.000 0.461 134 E N 0.581 120.738 120.200 -0.071 0.000 2.204 134 E HA -0.108 4.242 4.350 -0.000 0.000 0.195 134 E C 2.002 178.579 176.600 -0.038 0.000 0.990 134 E CA 1.350 57.720 56.400 -0.051 0.000 0.821 134 E CB -0.199 29.483 29.700 -0.030 0.000 0.750 134 E HN 0.699 nan 8.360 nan 0.000 0.477 135 E N -0.768 119.421 120.200 -0.019 0.000 2.538 135 E HA 0.089 4.438 4.350 -0.000 0.000 0.207 135 E C 1.147 177.815 176.600 0.114 0.000 1.002 135 E CA 0.267 56.687 56.400 0.034 0.000 0.952 135 E CB 0.667 30.384 29.700 0.029 0.000 1.031 135 E HN 0.227 nan 8.360 nan 0.000 0.476 136 S N -0.019 115.715 115.700 0.056 0.000 2.522 136 S HA 0.072 4.542 4.470 -0.000 0.000 0.227 136 S C 2.094 176.808 174.600 0.191 0.000 0.986 136 S CA 0.566 58.876 58.200 0.182 0.000 0.929 136 S CB 0.118 63.423 63.200 0.176 0.000 0.769 136 S HN 0.178 nan 8.310 nan 0.000 0.529 137 A N 3.733 126.570 122.820 0.028 0.000 1.884 137 A HA -0.051 4.269 4.320 -0.000 0.000 0.219 137 A C 0.439 178.033 177.584 0.018 0.000 1.197 137 A CA 1.845 53.862 52.037 -0.033 0.000 0.637 137 A CB -1.846 17.114 19.000 -0.067 0.000 0.827 137 A HN 0.629 nan 8.150 nan 0.000 0.450 138 P HA -0.089 nan 4.420 nan 0.000 0.221 138 P C 1.084 178.297 177.300 -0.145 0.000 1.150 138 P CA 0.916 63.958 63.100 -0.097 0.000 0.800 138 P CB -0.226 31.363 31.700 -0.185 0.000 0.787 139 F N 1.629 121.602 119.950 0.039 0.000 2.128 139 F HA -0.043 4.484 4.527 -0.000 0.000 0.295 139 F C 2.844 178.539 175.800 -0.175 0.000 1.100 139 F CA 1.249 59.268 58.000 0.032 0.000 1.260 139 F CB -1.012 38.067 39.000 0.132 0.000 1.009 139 F HN -0.138 nan 8.300 nan 0.000 0.476 140 R N 0.676 121.262 120.500 0.143 0.000 2.092 140 R HA -0.139 4.201 4.340 -0.000 0.000 0.231 140 R C 1.775 178.045 176.300 -0.050 0.000 1.119 140 R CA 1.530 57.663 56.100 0.055 0.000 0.970 140 R CB -0.965 29.463 30.300 0.213 0.000 0.864 140 R HN 0.311 nan 8.270 nan 0.000 0.440 141 Q N 1.057 120.827 119.800 -0.050 0.000 2.050 141 Q HA -0.065 4.275 4.340 -0.000 0.000 0.202 141 Q C 2.403 178.349 176.000 -0.089 0.000 0.980 141 Q CA 1.926 57.695 55.803 -0.057 0.000 0.840 141 Q CB -0.199 28.513 28.738 -0.043 0.000 0.898 141 Q HN 0.539 nan 8.270 nan 0.000 0.424 142 A N 1.079 123.814 122.820 -0.142 0.000 1.902 142 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 142 A C 2.311 179.765 177.584 -0.217 0.000 1.181 142 A CA 1.525 53.503 52.037 -0.098 0.000 0.623 142 A CB -0.919 18.054 19.000 -0.046 0.000 0.818 142 A HN 0.398 nan 8.150 nan 0.000 0.443 143 A N 0.012 122.421 122.820 -0.686 0.000 1.873 143 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 143 A C 2.172 179.714 177.584 -0.070 0.000 1.193 143 A CA 1.713 53.457 52.037 -0.489 0.000 0.629 143 A CB -0.744 18.011 19.000 -0.408 0.000 0.826 143 A HN 0.490 nan 8.150 nan 0.000 0.447 144 L N -1.327 119.857 121.223 -0.066 0.000 2.093 144 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 144 L C 2.794 179.647 176.870 -0.028 0.000 1.085 144 L CA 1.239 56.074 54.840 -0.009 0.000 0.755 144 L CB -0.480 41.580 42.059 0.001 0.000 0.904 144 L HN 0.348 nan 8.230 nan 0.000 0.435 145 R N -0.632 119.825 120.500 -0.072 0.000 2.152 145 R HA -0.135 4.204 4.340 -0.000 0.000 0.232 145 R C 1.010 177.104 176.300 -0.344 0.000 1.117 145 R CA 1.111 57.087 56.100 -0.207 0.000 0.981 145 R CB -0.217 29.910 30.300 -0.289 0.000 0.870 145 R HN 0.486 nan 8.270 nan 0.000 0.451 146 H N -0.264 118.822 119.070 0.026 0.000 2.487 146 H HA 0.236 4.792 4.556 -0.000 0.000 0.290 146 H C -0.281 175.088 175.328 0.069 0.000 1.081 146 H CA -0.381 55.701 56.048 0.056 0.000 1.116 146 H CB 0.290 30.112 29.762 0.100 0.000 1.560 146 H HN 0.108 nan 8.280 nan 0.000 0.548 147 N N 0.786 119.552 118.700 0.110 0.000 2.747 147 N HA -0.153 4.587 4.740 -0.000 0.000 0.249 147 N C -0.894 174.704 175.510 0.147 0.000 1.107 147 N CA 0.580 53.694 53.050 0.107 0.000 0.707 147 N CB -1.042 37.497 38.487 0.088 0.000 1.054 147 N HN 0.326 nan 8.380 nan 0.000 0.555 148 I N 0.285 120.959 120.570 0.173 0.000 2.412 148 I HA 0.462 4.632 4.170 -0.000 0.000 0.296 148 I C 0.906 177.120 176.117 0.162 0.000 0.987 148 I CA -1.246 60.182 61.300 0.214 0.000 1.180 148 I CB 1.477 39.683 38.000 0.343 0.000 1.340 148 I HN 0.073 nan 8.210 nan 0.000 0.455 149 A N 8.874 131.797 122.820 0.171 0.000 2.354 149 A HA 0.611 4.930 4.320 -0.000 0.000 0.281 149 A C -2.357 175.236 177.584 0.015 0.000 1.174 149 A CA -1.162 50.928 52.037 0.088 0.000 0.828 149 A CB -0.227 18.820 19.000 0.078 0.000 1.099 149 A HN 0.425 nan 8.150 nan 0.000 0.516 150 P HA 0.349 nan 4.420 nan 0.000 0.293 150 P C -0.750 176.240 177.300 -0.517 0.000 1.300 150 P CA -0.136 62.822 63.100 -0.236 0.000 0.792 150 P CB 1.100 32.687 31.700 -0.189 0.000 0.925 151 I N 4.309 124.503 120.570 -0.627 0.000 2.392 151 I HA 0.407 4.577 4.170 -0.000 0.000 0.295 151 I C 0.218 175.839 176.117 -0.827 0.000 0.985 151 I CA -0.658 60.247 61.300 -0.658 0.000 1.221 151 I CB 0.243 37.907 38.000 -0.561 0.000 1.366 151 I HN 0.220 nan 8.210 nan 0.000 0.467 152 F N 5.098 124.969 119.950 -0.132 0.000 2.532 152 F HA 0.530 5.057 4.527 -0.001 0.000 0.321 152 F C 0.361 176.131 175.800 -0.050 0.000 1.089 152 F CA -0.733 57.220 58.000 -0.079 0.000 0.926 152 F CB 1.560 40.545 39.000 -0.026 0.000 1.168 152 F HN 0.165 nan 8.300 nan 0.000 0.459 153 I N 2.471 123.113 120.570 0.121 0.000 2.365 153 I HA 0.193 4.363 4.170 -0.000 0.000 0.291 153 I C -0.546 175.612 176.117 0.068 0.000 1.004 153 I CA -0.393 60.936 61.300 0.049 0.000 1.311 153 I CB 1.019 38.932 38.000 -0.144 0.000 1.401 153 I HN 0.540 nan 8.210 nan 0.000 0.491 154 C N 9.370 128.720 119.300 0.084 0.000 2.251 154 C HA 0.514 4.974 4.460 -0.000 0.000 0.323 154 C C -2.296 172.705 174.990 0.018 0.000 1.241 154 C CA -1.983 57.064 59.018 0.048 0.000 1.601 154 C CB 0.357 28.132 27.740 0.058 0.000 2.251 154 C HN 0.468 nan 8.230 nan 0.000 0.488 155 P HA 0.236 nan 4.420 nan 0.000 0.272 155 P C -1.988 175.310 177.300 -0.005 0.000 1.223 155 P CA -0.872 62.210 63.100 -0.029 0.000 0.784 155 P CB 0.469 32.151 31.700 -0.029 0.000 0.923 156 P HA -0.198 nan 4.420 nan 0.000 0.216 156 P C 0.489 177.805 177.300 0.027 0.000 1.154 156 P CA 1.814 64.921 63.100 0.012 0.000 0.865 156 P CB -0.023 31.681 31.700 0.007 0.000 0.789 157 N N -1.170 117.543 118.700 0.022 0.000 2.535 157 N HA 0.301 5.041 4.740 -0.000 0.000 0.294 157 N C -0.573 174.959 175.510 0.035 0.000 1.408 157 N CA -0.328 52.744 53.050 0.037 0.000 0.927 157 N CB -0.205 38.297 38.487 0.025 0.000 1.276 157 N HN -0.032 nan 8.380 nan 0.000 0.505 158 A N 0.857 123.696 122.820 0.032 0.000 2.540 158 A HA 0.111 4.431 4.320 -0.000 0.000 0.239 158 A C 0.568 178.174 177.584 0.037 0.000 1.061 158 A CA -0.116 51.934 52.037 0.023 0.000 0.758 158 A CB 0.131 19.141 19.000 0.017 0.000 0.991 158 A HN 0.464 nan 8.150 nan 0.000 0.502 159 D N 1.063 121.478 120.400 0.024 0.000 2.411 159 D HA 0.106 4.746 4.640 -0.000 0.000 0.251 159 D C 0.547 176.866 176.300 0.031 0.000 1.201 159 D CA -0.136 53.884 54.000 0.033 0.000 0.996 159 D CB 0.242 41.053 40.800 0.018 0.000 1.101 159 D HN 0.477 nan 8.370 nan 0.000 0.504 160 D N -1.100 119.326 120.400 0.043 0.000 2.123 160 D HA -0.173 4.467 4.640 -0.000 0.000 0.196 160 D C 1.113 177.384 176.300 -0.049 0.000 0.992 160 D CA 1.258 55.283 54.000 0.041 0.000 0.833 160 D CB 0.073 40.912 40.800 0.066 0.000 0.954 160 D HN 0.313 nan 8.370 nan 0.000 0.455 161 D N -0.334 120.032 120.400 -0.058 0.000 2.117 161 D HA -0.140 4.500 4.640 -0.000 0.000 0.197 161 D C 2.056 178.286 176.300 -0.116 0.000 0.987 161 D CA 0.462 54.402 54.000 -0.099 0.000 0.829 161 D CB -0.374 40.386 40.800 -0.066 0.000 0.961 161 D HN 0.225 nan 8.370 nan 0.000 0.460 162 L N 0.728 121.908 121.223 -0.073 0.000 2.046 162 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 162 L C 2.212 179.031 176.870 -0.086 0.000 1.077 162 L CA 1.308 56.105 54.840 -0.071 0.000 0.747 162 L CB -0.657 41.380 42.059 -0.037 0.000 0.896 162 L HN -0.005 nan 8.230 nan 0.000 0.432 163 L N -0.803 120.388 121.223 -0.053 0.000 2.042 163 L HA -0.239 4.100 4.340 -0.000 0.000 0.210 163 L C 2.758 179.556 176.870 -0.120 0.000 1.076 163 L CA 1.517 56.347 54.840 -0.017 0.000 0.749 163 L CB -0.495 41.627 42.059 0.104 0.000 0.893 163 L HN 0.229 nan 8.230 nan 0.000 0.432 164 R N -0.621 119.686 120.500 -0.322 0.000 2.096 164 R HA -0.174 4.166 4.340 -0.000 0.000 0.235 164 R C 2.346 178.398 176.300 -0.413 0.000 1.127 164 R CA 1.333 57.120 56.100 -0.521 0.000 0.968 164 R CB -0.266 29.677 30.300 -0.594 0.000 0.861 164 R HN 0.491 nan 8.270 nan 0.000 0.440 165 Q N -0.046 119.528 119.800 -0.377 0.000 2.046 165 Q HA -0.109 4.231 4.340 -0.000 0.000 0.200 165 Q C 2.244 177.957 176.000 -0.479 0.000 0.975 165 Q CA 1.434 56.905 55.803 -0.553 0.000 0.836 165 Q CB -0.032 28.536 28.738 -0.284 0.000 0.896 165 Q HN 0.148 nan 8.270 nan 0.000 0.428 166 V N 1.117 120.893 119.914 -0.231 0.000 2.332 166 V HA -0.310 3.809 4.120 -0.000 0.000 0.248 166 V C 2.247 178.311 176.094 -0.049 0.000 1.055 166 V CA 1.912 64.154 62.300 -0.097 0.000 1.038 166 V CB -0.936 30.884 31.823 -0.006 0.000 0.651 166 V HN 0.415 nan 8.190 nan 0.000 0.450 167 A N -1.013 121.757 122.820 -0.084 0.000 1.930 167 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 167 A C 2.549 180.091 177.584 -0.071 0.000 1.175 167 A CA 2.198 54.219 52.037 -0.026 0.000 0.627 167 A CB -0.652 18.374 19.000 0.044 0.000 0.815 167 A HN 0.493 nan 8.150 nan 0.000 0.443 168 S N -1.805 113.750 115.700 -0.241 0.000 2.371 168 S HA -0.084 4.386 4.470 -0.000 0.000 0.224 168 S C 1.903 176.430 174.600 -0.122 0.000 1.029 168 S CA 1.318 59.357 58.200 -0.268 0.000 0.978 168 S CB -0.432 62.451 63.200 -0.529 0.000 0.833 168 S HN 0.579 nan 8.310 nan 0.000 0.466 169 Y N 1.696 121.973 120.300 -0.038 0.000 2.365 169 Y HA 0.348 4.898 4.550 0.000 0.000 0.293 169 Y C 1.759 177.835 175.900 0.293 0.000 1.119 169 Y CA -0.405 57.714 58.100 0.031 0.000 1.203 169 Y CB -1.209 37.088 38.460 -0.272 0.000 1.026 169 Y HN 0.283 nan 8.280 nan 0.000 0.549 170 G N 0.677 109.744 108.800 0.445 0.000 2.537 170 G HA2 0.546 4.506 3.960 -0.000 0.000 0.273 170 G HA3 0.546 4.506 3.960 -0.000 0.000 0.273 170 G C -0.132 174.857 174.900 0.148 0.000 1.189 170 G CA -0.511 44.814 45.100 0.375 0.000 0.881 170 G HN -0.076 nan 8.290 nan 0.000 0.535 171 R N -1.069 119.454 120.500 0.038 0.000 2.764 171 R HA 0.627 4.967 4.340 -0.000 0.000 0.270 171 R C 0.727 176.992 176.300 -0.059 0.000 1.014 171 R CA 0.024 56.140 56.100 0.027 0.000 0.904 171 R CB 1.121 31.459 30.300 0.064 0.000 1.236 171 R HN 1.343 nan 8.270 nan 0.000 0.466 172 G N 0.665 109.474 108.800 0.015 0.000 5.155 172 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.239 172 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.239 172 G C -0.594 174.315 174.900 0.015 0.000 1.409 172 G CA 0.913 45.971 45.100 -0.069 0.000 0.927 172 G HN 0.770 nan 8.290 nan 0.000 0.710 173 Y N -1.184 118.985 120.300 -0.219 0.000 2.609 173 Y HA 0.743 5.292 4.550 -0.001 0.000 0.336 173 Y C -0.513 175.354 175.900 -0.056 0.000 1.129 173 Y CA -0.556 57.484 58.100 -0.100 0.000 1.040 173 Y CB 0.875 39.319 38.460 -0.026 0.000 1.310 173 Y HN 0.304 nan 8.280 nan 0.000 0.460 174 T N 2.662 117.244 114.554 0.046 0.000 2.771 174 T HA 0.209 4.558 4.350 -0.000 0.000 0.281 174 T C -1.571 173.230 174.700 0.167 0.000 0.982 174 T CA -0.328 61.782 62.100 0.017 0.000 0.978 174 T CB 0.317 69.208 68.868 0.038 0.000 0.930 174 T HN 0.577 nan 8.240 nan 0.000 0.447 175 Y N 4.274 124.593 120.300 0.032 0.000 2.539 175 Y HA 0.431 4.980 4.550 -0.000 0.000 0.352 175 Y C -0.423 175.512 175.900 0.058 0.000 1.004 175 Y CA -1.381 56.807 58.100 0.147 0.000 1.278 175 Y CB 0.171 38.688 38.460 0.095 0.000 1.136 175 Y HN 0.452 nan 8.280 nan 0.000 0.528 176 L N 7.635 128.900 121.223 0.070 0.000 2.261 176 L HA 0.359 4.699 4.340 -0.000 0.000 0.289 176 L C -0.988 175.930 176.870 0.080 0.000 1.059 176 L CA -0.105 54.778 54.840 0.072 0.000 0.816 176 L CB 0.201 42.269 42.059 0.014 0.000 1.191 176 L HN 0.605 nan 8.230 nan 0.000 0.431 177 L N 4.375 125.656 121.223 0.096 0.000 2.410 177 L HA 0.124 4.464 4.340 -0.000 0.000 0.273 177 L C 1.350 178.213 176.870 -0.012 0.000 1.152 177 L CA 0.021 54.845 54.840 -0.027 0.000 0.855 177 L CB 1.224 43.158 42.059 -0.209 0.000 1.129 177 L HN 0.805 nan 8.230 nan 0.000 0.463 178 S N 3.242 118.965 115.700 0.038 0.000 2.436 178 S HA 0.008 4.478 4.470 -0.000 0.000 0.228 178 S C 0.302 174.938 174.600 0.059 0.000 1.014 178 S CA 0.543 58.789 58.200 0.078 0.000 0.950 178 S CB 0.011 63.299 63.200 0.147 0.000 0.784 178 S HN 0.743 nan 8.310 nan 0.000 0.504 179 R N -0.169 120.354 120.500 0.038 0.000 2.780 179 R HA 0.442 4.782 4.340 -0.000 0.000 0.280 179 R C -0.773 175.539 176.300 0.020 0.000 1.016 179 R CA -0.710 55.419 56.100 0.048 0.000 0.854 179 R CB 0.403 30.765 30.300 0.104 0.000 1.293 179 R HN 0.085 nan 8.270 nan 0.000 0.483 180 S N -0.472 115.251 115.700 0.040 0.000 2.640 180 S HA 0.784 5.253 4.470 -0.000 0.000 0.262 180 S C 0.864 175.535 174.600 0.119 0.000 1.232 180 S CA 0.249 58.474 58.200 0.041 0.000 0.988 180 S CB 0.666 63.886 63.200 0.033 0.000 1.034 180 S HN 1.581 nan 8.310 nan 0.000 0.569 181 G N -1.070 107.803 108.800 0.122 0.000 2.545 181 G HA2 0.064 4.024 3.960 -0.000 0.000 0.216 181 G HA3 0.064 4.024 3.960 -0.000 0.000 0.216 181 G C -0.287 174.771 174.900 0.262 0.000 1.314 181 G CA -0.042 45.153 45.100 0.157 0.000 0.906 181 G HN 2.113 nan 8.290 nan 0.000 0.563 182 V N -2.721 117.316 119.914 0.204 0.000 3.166 182 V HA 0.941 5.061 4.120 -0.000 0.000 0.317 182 V C 1.095 177.094 176.094 -0.159 0.000 1.136 182 V CA 0.325 62.709 62.300 0.140 0.000 1.035 182 V CB 1.157 33.011 31.823 0.053 0.000 1.110 182 V HN 2.350 nan 8.190 nan 0.000 0.450 183 T N -0.949 113.287 114.554 -0.530 0.000 2.937 183 T HA 0.556 4.905 4.350 -0.000 0.000 0.316 183 T C 0.321 174.821 174.700 -0.334 0.000 1.079 183 T CA 0.427 62.048 62.100 -0.799 0.000 1.131 183 T CB 0.359 68.822 68.868 -0.676 0.000 1.000 183 T HN 2.420 nan 8.240 nan 0.000 0.549 184 G N -0.018 108.625 108.800 -0.261 0.000 2.270 184 G HA2 0.571 4.530 3.960 -0.000 0.000 0.295 184 G HA3 0.571 4.530 3.960 -0.000 0.000 0.295 184 G C 0.255 175.126 174.900 -0.047 0.000 1.732 184 G CA -0.209 44.827 45.100 -0.107 0.000 0.909 184 G HN 0.968 nan 8.290 nan 0.000 0.730 185 A N 1.062 123.870 122.820 -0.020 0.000 2.066 185 A HA 0.173 4.492 4.320 -0.000 0.000 0.218 185 A C 1.744 179.341 177.584 0.022 0.000 1.157 185 A CA 2.047 54.093 52.037 0.015 0.000 0.670 185 A CB -0.161 18.846 19.000 0.011 0.000 0.804 185 A HN 0.784 nan 8.150 nan 0.000 0.453 186 E N 0.559 120.765 120.200 0.010 0.000 2.494 186 E HA 0.057 4.407 4.350 -0.000 0.000 0.193 186 E C 0.178 176.793 176.600 0.025 0.000 1.074 186 E CA 0.048 56.458 56.400 0.016 0.000 0.867 186 E CB -0.266 29.439 29.700 0.008 0.000 0.924 186 E HN 0.415 nan 8.360 nan 0.000 0.502 187 N N 1.409 120.129 118.700 0.034 0.000 2.577 187 N HA 0.167 4.907 4.740 -0.000 0.000 0.275 187 N C -1.191 174.360 175.510 0.069 0.000 1.091 187 N CA -0.396 52.683 53.050 0.048 0.000 0.843 187 N CB 0.716 39.234 38.487 0.051 0.000 1.295 187 N HN -0.026 nan 8.380 nan 0.000 0.530 188 R N 0.788 121.327 120.500 0.066 0.000 2.410 188 R HA 0.423 4.763 4.340 -0.000 0.000 0.288 188 R C 0.734 177.082 176.300 0.079 0.000 1.051 188 R CA -0.656 55.490 56.100 0.077 0.000 1.021 188 R CB 1.015 31.353 30.300 0.064 0.000 1.032 188 R HN 0.399 nan 8.270 nan 0.000 0.481 189 G N 0.263 109.120 108.800 0.094 0.000 2.390 189 G HA2 0.382 4.342 3.960 -0.000 0.000 0.270 189 G HA3 0.382 4.342 3.960 -0.000 0.000 0.270 189 G C 0.179 175.114 174.900 0.059 0.000 1.211 189 G CA -0.337 44.813 45.100 0.083 0.000 0.842 189 G HN 0.684 nan 8.290 nan 0.000 0.519 190 A N 1.070 123.914 122.820 0.041 0.000 2.585 190 A HA 0.634 4.953 4.320 -0.000 0.000 0.266 190 A C 0.988 178.575 177.584 0.005 0.000 1.178 190 A CA 0.399 52.452 52.037 0.025 0.000 0.966 190 A CB -0.474 18.539 19.000 0.022 0.000 1.170 190 A HN 1.649 nan 8.150 nan 0.000 0.558 191 L N 0.797 122.023 121.223 0.005 0.000 2.367 191 L HA 0.686 5.025 4.340 -0.000 0.000 0.275 191 L C -2.425 174.417 176.870 -0.046 0.000 1.129 191 L CA -1.760 53.069 54.840 -0.018 0.000 0.839 191 L CB -0.650 41.406 42.059 -0.005 0.000 1.133 191 L HN 0.165 nan 8.230 nan 0.000 0.453 192 P HA 0.361 nan 4.420 nan 0.000 0.267 192 P C 0.308 177.512 177.300 -0.160 0.000 1.209 192 P CA 0.111 63.051 63.100 -0.268 0.000 0.763 192 P CB 0.411 31.855 31.700 -0.426 0.000 0.816 193 L N 2.307 123.502 121.223 -0.046 0.000 2.818 193 L HA 0.166 4.506 4.340 -0.000 0.000 0.243 193 L C 1.642 178.609 176.870 0.162 0.000 1.185 193 L CA -0.061 54.817 54.840 0.063 0.000 0.988 193 L CB -0.685 41.417 42.059 0.073 0.000 1.292 193 L HN 0.580 nan 8.230 nan 0.000 0.519 194 H N -1.067 118.027 119.070 0.040 0.000 2.319 194 H HA -0.231 4.324 4.556 -0.001 0.000 0.299 194 H C 2.174 177.530 175.328 0.047 0.000 1.092 194 H CA 1.664 57.732 56.048 0.032 0.000 1.302 194 H CB 0.183 29.965 29.762 0.034 0.000 1.373 194 H HN 0.375 nan 8.280 nan 0.000 0.497 195 H N 1.132 120.262 119.070 0.100 0.000 2.293 195 H HA -0.100 4.455 4.556 -0.001 0.000 0.300 195 H C 2.267 177.605 175.328 0.017 0.000 1.082 195 H CA 1.517 57.587 56.048 0.037 0.000 1.308 195 H CB -0.363 29.408 29.762 0.015 0.000 1.375 195 H HN 0.173 nan 8.280 nan 0.000 0.495 196 L N -0.322 120.873 121.223 -0.047 0.000 2.012 196 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 196 L C 2.636 179.443 176.870 -0.105 0.000 1.073 196 L CA 1.526 56.301 54.840 -0.108 0.000 0.748 196 L CB -0.507 41.548 42.059 -0.007 0.000 0.891 196 L HN 0.327 nan 8.230 nan 0.000 0.431 197 I N 0.345 120.890 120.570 -0.042 0.000 2.194 197 I HA -0.320 3.849 4.170 -0.000 0.000 0.246 197 I C 3.120 179.176 176.117 -0.100 0.000 1.093 197 I CA 1.841 63.111 61.300 -0.050 0.000 1.355 197 I CB -0.656 37.336 38.000 -0.014 0.000 1.046 197 I HN 0.386 nan 8.210 nan 0.000 0.413 198 E N 1.027 121.157 120.200 -0.116 0.000 2.072 198 E HA -0.206 4.143 4.350 -0.000 0.000 0.191 198 E C 2.100 178.553 176.600 -0.245 0.000 0.985 198 E CA 1.070 57.378 56.400 -0.153 0.000 0.801 198 E CB -0.410 29.228 29.700 -0.104 0.000 0.750 198 E HN 0.305 nan 8.360 nan 0.000 0.452 199 K N -0.030 120.176 120.400 -0.324 0.000 2.097 199 K HA 0.084 4.404 4.320 -0.000 0.000 0.205 199 K C 2.300 178.697 176.600 -0.340 0.000 1.050 199 K CA 0.918 56.953 56.287 -0.419 0.000 0.938 199 K CB -0.443 31.840 32.500 -0.361 0.000 0.718 199 K HN 0.426 nan 8.250 nan 0.000 0.442 200 L N 0.906 122.039 121.223 -0.151 0.000 2.046 200 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 200 L C 2.408 179.222 176.870 -0.094 0.000 1.077 200 L CA 1.420 56.233 54.840 -0.046 0.000 0.747 200 L CB -0.310 41.730 42.059 -0.032 0.000 0.896 200 L HN 0.161 nan 8.230 nan 0.000 0.432 201 K N -0.221 120.082 120.400 -0.162 0.000 2.057 201 K HA -0.231 4.088 4.320 -0.000 0.000 0.206 201 K C 2.039 178.474 176.600 -0.275 0.000 1.050 201 K CA 1.375 57.543 56.287 -0.197 0.000 0.935 201 K CB -0.110 32.280 32.500 -0.184 0.000 0.715 201 K HN 0.283 nan 8.250 nan 0.000 0.439 202 E N 0.129 120.133 120.200 -0.326 0.000 2.118 202 E HA -0.200 4.149 4.350 -0.000 0.000 0.195 202 E C 0.673 177.142 176.600 -0.218 0.000 0.992 202 E CA 1.200 57.374 56.400 -0.376 0.000 0.804 202 E CB 0.088 29.443 29.700 -0.575 0.000 0.741 202 E HN 0.335 nan 8.360 nan 0.000 0.458 203 Y N -0.362 119.947 120.300 0.014 0.000 2.532 203 Y HA 0.159 4.709 4.550 0.000 0.000 0.283 203 Y C -0.292 175.727 175.900 0.199 0.000 1.181 203 Y CA 0.233 58.395 58.100 0.103 0.000 1.256 203 Y CB -0.478 37.983 38.460 0.002 0.000 1.112 203 Y HN 0.127 nan 8.280 nan 0.000 0.521 204 H N -1.480 117.621 119.070 0.052 0.000 2.713 204 H HA -0.111 4.444 4.556 -0.001 0.000 0.311 204 H C 0.733 176.074 175.328 0.021 0.000 1.175 204 H CA -0.174 55.887 56.048 0.021 0.000 1.143 204 H CB -1.465 28.312 29.762 0.025 0.000 1.434 204 H HN 0.405 nan 8.280 nan 0.000 0.418 205 A N 0.178 123.053 122.820 0.091 0.000 2.346 205 A HA 0.709 5.029 4.320 -0.000 0.000 0.252 205 A C 1.040 178.633 177.584 0.015 0.000 1.089 205 A CA -0.049 52.021 52.037 0.056 0.000 0.797 205 A CB 0.368 19.392 19.000 0.041 0.000 1.047 205 A HN 0.856 nan 8.150 nan 0.000 0.494 206 A N 1.567 124.396 122.820 0.014 0.000 2.483 206 A HA 0.505 4.824 4.320 -0.000 0.000 0.238 206 A C -2.261 175.270 177.584 -0.089 0.000 1.070 206 A CA -0.941 51.087 52.037 -0.014 0.000 0.770 206 A CB -0.842 18.160 19.000 0.003 0.000 1.008 206 A HN 0.614 nan 8.150 nan 0.000 0.497 207 P HA 0.167 nan 4.420 nan 0.000 0.264 207 P C -0.386 176.765 177.300 -0.248 0.000 1.183 207 P CA 0.714 63.563 63.100 -0.418 0.000 0.763 207 P CB 0.454 31.490 31.700 -1.107 0.000 0.807 208 A N 4.455 127.179 122.820 -0.160 0.000 2.366 208 A HA 0.446 4.766 4.320 -0.000 0.000 0.272 208 A C -0.369 177.195 177.584 -0.033 0.000 1.135 208 A CA -0.316 51.693 52.037 -0.046 0.000 0.804 208 A CB -0.246 18.732 19.000 -0.037 0.000 1.064 208 A HN 0.516 nan 8.150 nan 0.000 0.499 209 L N 2.599 123.833 121.223 0.018 0.000 2.325 209 L HA 0.369 4.708 4.340 -0.000 0.000 0.281 209 L C 0.301 177.072 176.870 -0.165 0.000 1.004 209 L CA -0.331 54.468 54.840 -0.068 0.000 0.823 209 L CB 1.692 43.645 42.059 -0.176 0.000 1.236 209 L HN 0.869 nan 8.230 nan 0.000 0.415 210 Q N 1.900 121.632 119.800 -0.112 0.000 2.286 210 Q HA 0.569 4.909 4.340 -0.000 0.000 0.257 210 Q C -0.383 175.536 176.000 -0.136 0.000 0.941 210 Q CA -0.279 55.464 55.803 -0.101 0.000 0.912 210 Q CB 1.614 30.350 28.738 -0.003 0.000 1.192 210 Q HN 0.802 nan 8.270 nan 0.000 0.410 211 G N 2.124 110.847 108.800 -0.128 0.000 2.660 211 G HA2 0.695 4.655 3.960 -0.000 0.000 0.294 211 G HA3 0.695 4.655 3.960 -0.000 0.000 0.294 211 G C -1.616 173.592 174.900 0.512 0.000 1.369 211 G CA -0.468 44.692 45.100 0.101 0.000 0.912 211 G HN 0.594 nan 8.290 nan 0.000 0.479 212 F N -0.688 119.349 119.950 0.145 0.000 2.162 212 F HA 0.173 4.700 4.527 -0.000 0.000 0.528 212 F C 1.116 176.970 175.800 0.090 0.000 1.298 212 F CA 0.671 58.743 58.000 0.119 0.000 1.692 212 F CB -0.789 38.288 39.000 0.129 0.000 2.719 212 F HN 2.052 nan 8.300 nan 0.000 0.721 213 G N 2.100 110.987 108.800 0.146 0.000 2.184 213 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.264 213 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.264 213 G C 0.058 175.035 174.900 0.129 0.000 0.975 213 G CA -0.042 45.129 45.100 0.118 0.000 0.642 213 G HN 0.789 nan 8.290 nan 0.000 0.536 214 I N 2.261 122.923 120.570 0.153 0.000 2.363 214 I HA 0.357 4.527 4.170 -0.000 0.000 0.292 214 I C 1.308 177.551 176.117 0.210 0.000 1.075 214 I CA 1.053 62.452 61.300 0.166 0.000 1.333 214 I CB 0.710 38.817 38.000 0.179 0.000 1.415 214 I HN 0.410 nan 8.210 nan 0.000 0.502 215 S N 2.788 118.608 115.700 0.200 0.000 2.893 215 S HA 0.221 4.691 4.470 -0.000 0.000 0.258 215 S C 0.250 175.036 174.600 0.310 0.000 1.034 215 S CA -0.297 58.073 58.200 0.284 0.000 1.167 215 S CB 0.222 63.524 63.200 0.171 0.000 1.137 215 S HN 0.611 nan 8.310 nan 0.000 0.650 216 S N 0.048 115.847 115.700 0.166 0.000 2.564 216 S HA 0.684 5.154 4.470 -0.000 0.000 0.274 216 S C -2.862 171.721 174.600 -0.028 0.000 1.124 216 S CA -1.180 57.069 58.200 0.083 0.000 0.869 216 S CB 1.490 64.735 63.200 0.075 0.000 1.105 216 S HN -0.109 nan 8.310 nan 0.000 0.472 217 P HA -0.164 nan 4.420 nan 0.000 0.216 217 P C 1.430 178.688 177.300 -0.070 0.000 1.150 217 P CA 1.662 64.677 63.100 -0.141 0.000 0.837 217 P CB -0.029 31.582 31.700 -0.148 0.000 0.786 218 E N 0.055 120.236 120.200 -0.030 0.000 2.204 218 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 218 E C 1.754 178.358 176.600 0.007 0.000 0.989 218 E CA 0.939 57.333 56.400 -0.010 0.000 0.824 218 E CB -0.755 28.947 29.700 0.003 0.000 0.756 218 E HN 0.340 nan 8.360 nan 0.000 0.477 219 Q N 0.682 120.493 119.800 0.018 0.000 2.172 219 Q HA -0.054 4.286 4.340 -0.000 0.000 0.200 219 Q C 2.361 178.384 176.000 0.039 0.000 0.964 219 Q CA 1.280 57.108 55.803 0.041 0.000 0.855 219 Q CB 0.210 28.987 28.738 0.065 0.000 0.918 219 Q HN 0.191 nan 8.270 nan 0.000 0.444 220 V N 0.345 120.269 119.914 0.017 0.000 2.307 220 V HA -0.249 3.871 4.120 -0.000 0.000 0.245 220 V C 2.107 178.210 176.094 0.014 0.000 1.045 220 V CA 2.012 64.326 62.300 0.024 0.000 1.024 220 V CB -0.522 31.284 31.823 -0.027 0.000 0.651 220 V HN 0.288 nan 8.190 nan 0.000 0.449 221 S N 0.509 116.204 115.700 -0.007 0.000 2.382 221 S HA -0.158 4.312 4.470 -0.000 0.000 0.228 221 S C 2.209 176.814 174.600 0.007 0.000 1.027 221 S CA 1.366 59.563 58.200 -0.005 0.000 0.991 221 S CB -0.528 62.663 63.200 -0.016 0.000 0.823 221 S HN 0.643 nan 8.310 nan 0.000 0.469 222 A N 1.638 124.469 122.820 0.019 0.000 1.933 222 A HA 0.129 4.449 4.320 -0.000 0.000 0.218 222 A C 2.357 179.965 177.584 0.040 0.000 1.175 222 A CA 1.639 53.696 52.037 0.034 0.000 0.628 222 A CB -1.033 17.996 19.000 0.049 0.000 0.814 222 A HN 0.516 nan 8.150 nan 0.000 0.444 223 A N -0.549 122.296 122.820 0.041 0.000 1.898 223 A HA 0.009 4.328 4.320 -0.000 0.000 0.216 223 A C 2.208 179.804 177.584 0.020 0.000 1.181 223 A CA 1.774 53.836 52.037 0.042 0.000 0.620 223 A CB -0.899 18.128 19.000 0.046 0.000 0.819 223 A HN 0.398 nan 8.150 nan 0.000 0.442 224 V N -0.092 119.831 119.914 0.015 0.000 2.427 224 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 224 V C 2.608 178.690 176.094 -0.022 0.000 1.051 224 V CA 2.199 64.500 62.300 0.002 0.000 1.048 224 V CB -0.818 31.012 31.823 0.011 0.000 0.666 224 V HN 0.658 nan 8.190 nan 0.000 0.456 225 R N 0.519 121.005 120.500 -0.024 0.000 2.115 225 R HA -0.078 4.262 4.340 -0.000 0.000 0.230 225 R C 2.055 178.290 176.300 -0.109 0.000 1.111 225 R CA 1.391 57.460 56.100 -0.052 0.000 0.976 225 R CB -0.356 29.923 30.300 -0.035 0.000 0.870 225 R HN 0.484 nan 8.270 nan 0.000 0.445 226 A N -0.708 122.053 122.820 -0.098 0.000 2.206 226 A HA 0.181 4.500 4.320 -0.000 0.000 0.211 226 A C 1.392 178.896 177.584 -0.133 0.000 1.158 226 A CA 0.913 52.834 52.037 -0.194 0.000 0.761 226 A CB -0.166 18.851 19.000 0.029 0.000 0.801 226 A HN 0.586 nan 8.150 nan 0.000 0.473 227 G N -2.612 106.137 108.800 -0.085 0.000 2.184 227 G HA2 0.170 4.129 3.960 -0.000 0.000 0.206 227 G HA3 0.170 4.129 3.960 -0.000 0.000 0.206 227 G C 0.391 175.258 174.900 -0.056 0.000 0.995 227 G CA 0.119 45.176 45.100 -0.073 0.000 0.651 227 G HN 1.458 nan 8.290 nan 0.000 0.511 228 A N 0.260 123.060 122.820 -0.034 0.000 2.332 228 A HA 0.832 5.152 4.320 -0.000 0.000 0.258 228 A C 1.605 179.167 177.584 -0.037 0.000 1.087 228 A CA 0.942 52.958 52.037 -0.035 0.000 0.802 228 A CB 0.768 19.762 19.000 -0.011 0.000 1.042 228 A HN 1.677 nan 8.150 nan 0.000 0.489 229 A N 0.575 123.356 122.820 -0.066 0.000 2.206 229 A HA 0.496 4.815 4.320 -0.000 0.000 0.211 229 A C 1.116 178.753 177.584 0.088 0.000 1.158 229 A CA 1.410 53.422 52.037 -0.042 0.000 0.761 229 A CB -0.657 18.180 19.000 -0.271 0.000 0.801 229 A HN 2.330 nan 8.150 nan 0.000 0.473 230 G N -2.934 105.904 108.800 0.062 0.000 2.317 230 G HA2 0.615 4.575 3.960 -0.000 0.000 0.293 230 G HA3 0.615 4.575 3.960 -0.000 0.000 0.293 230 G C -1.318 173.611 174.900 0.048 0.000 1.287 230 G CA 0.029 45.183 45.100 0.090 0.000 0.850 230 G HN 1.286 nan 8.290 nan 0.000 0.515 231 A N -0.833 122.026 122.820 0.065 0.000 2.549 231 A HA 0.836 5.156 4.320 -0.000 0.000 0.297 231 A C -1.125 176.468 177.584 0.015 0.000 1.061 231 A CA -0.539 51.530 52.037 0.054 0.000 0.690 231 A CB 1.303 20.377 19.000 0.125 0.000 1.287 231 A HN 0.984 nan 8.150 nan 0.000 0.402 232 I N 1.093 121.644 120.570 -0.031 0.000 2.441 232 I HA 0.577 4.746 4.170 -0.000 0.000 0.295 232 I C 0.271 176.435 176.117 0.078 0.000 0.994 232 I CA -0.435 60.826 61.300 -0.066 0.000 1.144 232 I CB 2.166 40.111 38.000 -0.092 0.000 1.314 232 I HN 0.525 nan 8.210 nan 0.000 0.445 233 S N 3.239 118.999 115.700 0.100 0.000 2.647 233 S HA 0.693 5.163 4.470 -0.000 0.000 0.300 233 S C 0.183 174.926 174.600 0.239 0.000 1.129 233 S CA -0.286 58.065 58.200 0.252 0.000 1.029 233 S CB 1.382 64.887 63.200 0.509 0.000 1.007 233 S HN 0.847 nan 8.310 nan 0.000 0.484 234 G N 2.239 111.157 108.800 0.197 0.000 2.732 234 G HA2 0.093 4.052 3.960 -0.000 0.000 0.206 234 G HA3 0.093 4.052 3.960 -0.000 0.000 0.206 234 G C 1.290 176.311 174.900 0.200 0.000 1.253 234 G CA 0.422 45.684 45.100 0.271 0.000 0.796 234 G HN 0.644 nan 8.290 nan 0.000 0.616 235 S N 1.492 117.237 115.700 0.074 0.000 2.387 235 S HA -0.126 4.344 4.470 -0.000 0.000 0.230 235 S C 2.675 177.286 174.600 0.019 0.000 1.035 235 S CA 1.572 59.793 58.200 0.034 0.000 1.014 235 S CB -0.373 62.811 63.200 -0.027 0.000 0.836 235 S HN 0.595 nan 8.310 nan 0.000 0.466 236 A N 1.448 124.286 122.820 0.029 0.000 1.933 236 A HA -0.038 4.281 4.320 -0.000 0.000 0.218 236 A C 2.007 179.452 177.584 -0.233 0.000 1.175 236 A CA 1.039 53.013 52.037 -0.104 0.000 0.628 236 A CB -0.503 18.487 19.000 -0.017 0.000 0.814 236 A HN 0.433 nan 8.150 nan 0.000 0.444 237 I N -0.265 120.292 120.570 -0.021 0.000 2.202 237 I HA -0.149 4.021 4.170 -0.000 0.000 0.242 237 I C 2.423 178.531 176.117 -0.016 0.000 1.091 237 I CA 1.153 62.459 61.300 0.011 0.000 1.368 237 I CB -1.138 36.967 38.000 0.175 0.000 1.058 237 I HN 0.134 nan 8.210 nan 0.000 0.410 238 V N 1.130 121.063 119.914 0.031 0.000 2.515 238 V HA -0.228 3.891 4.120 -0.000 0.000 0.250 238 V C 2.452 178.537 176.094 -0.016 0.000 1.058 238 V CA 1.461 63.776 62.300 0.025 0.000 1.064 238 V CB -0.714 31.160 31.823 0.085 0.000 0.675 238 V HN 0.394 nan 8.190 nan 0.000 0.461 239 K N -0.184 120.189 120.400 -0.046 0.000 2.147 239 K HA -0.097 4.223 4.320 -0.000 0.000 0.205 239 K C 2.001 178.556 176.600 -0.075 0.000 1.049 239 K CA 1.406 57.656 56.287 -0.061 0.000 0.936 239 K CB -0.255 32.195 32.500 -0.084 0.000 0.722 239 K HN 0.422 nan 8.250 nan 0.000 0.446 240 I N 0.855 121.361 120.570 -0.107 0.000 2.315 240 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 240 I C 2.148 178.237 176.117 -0.047 0.000 1.117 240 I CA 1.137 62.382 61.300 -0.092 0.000 1.404 240 I CB -0.207 37.723 38.000 -0.117 0.000 1.071 240 I HN 0.113 nan 8.210 nan 0.000 0.419 241 I N 0.493 121.042 120.570 -0.035 0.000 2.163 241 I HA -0.292 3.878 4.170 -0.000 0.000 0.240 241 I C 2.658 178.764 176.117 -0.020 0.000 1.081 241 I CA 1.494 62.781 61.300 -0.022 0.000 1.353 241 I CB -0.423 37.566 38.000 -0.020 0.000 1.054 241 I HN 0.273 nan 8.210 nan 0.000 0.407 242 E N 1.613 121.801 120.200 -0.020 0.000 2.085 242 E HA -0.297 4.053 4.350 -0.000 0.000 0.194 242 E C 2.364 178.954 176.600 -0.017 0.000 0.994 242 E CA 2.050 58.441 56.400 -0.015 0.000 0.801 242 E CB 0.017 29.709 29.700 -0.013 0.000 0.743 242 E HN 0.438 nan 8.360 nan 0.000 0.453 243 K N 0.707 121.093 120.400 -0.024 0.000 2.288 243 K HA -0.015 4.304 4.320 -0.000 0.000 0.201 243 K C 1.256 177.846 176.600 -0.017 0.000 1.048 243 K CA 1.310 57.584 56.287 -0.022 0.000 0.956 243 K CB -0.382 32.099 32.500 -0.031 0.000 0.746 243 K HN 0.185 nan 8.250 nan 0.000 0.461 244 N N 0.223 118.914 118.700 -0.016 0.000 2.338 244 N HA 0.218 4.957 4.740 -0.000 0.000 0.251 244 N C 0.931 176.436 175.510 -0.008 0.000 1.199 244 N CA -0.066 52.977 53.050 -0.011 0.000 0.879 244 N CB 0.599 39.079 38.487 -0.011 0.000 1.159 244 N HN 0.262 nan 8.380 nan 0.000 0.514 245 L N 0.487 121.705 121.223 -0.008 0.000 2.081 245 L HA -0.144 4.195 4.340 -0.000 0.000 0.212 245 L C 2.259 179.126 176.870 -0.004 0.000 1.080 245 L CA 1.378 56.214 54.840 -0.006 0.000 0.754 245 L CB -0.287 41.769 42.059 -0.005 0.000 0.893 245 L HN 0.170 nan 8.230 nan 0.000 0.433 246 A N -1.563 121.255 122.820 -0.004 0.000 2.208 246 A HA 0.064 4.384 4.320 -0.000 0.000 0.209 246 A C 0.971 178.554 177.584 -0.002 0.000 1.161 246 A CA 0.468 52.503 52.037 -0.002 0.000 0.782 246 A CB -0.039 18.960 19.000 -0.002 0.000 0.816 246 A HN 0.310 nan 8.150 nan 0.000 0.477 247 S N 0.270 115.969 115.700 -0.002 0.000 2.279 247 S HA 0.347 4.817 4.470 -0.000 0.000 0.176 247 S C -2.383 172.217 174.600 -0.001 0.000 1.554 247 S CA -0.800 57.400 58.200 -0.001 0.000 1.242 247 S CB 1.312 64.512 63.200 -0.001 0.000 1.163 247 S HN 0.104 nan 8.310 nan 0.000 0.449 248 P HA -0.189 nan 4.420 nan 0.000 0.216 248 P C 1.846 179.147 177.300 0.002 0.000 1.153 248 P CA 1.725 64.824 63.100 -0.001 0.000 0.858 248 P CB 0.163 31.862 31.700 -0.001 0.000 0.789 249 K N 0.282 120.683 120.400 0.003 0.000 2.057 249 K HA -0.192 4.128 4.320 -0.000 0.000 0.206 249 K C 2.168 178.771 176.600 0.006 0.000 1.050 249 K CA 1.944 58.234 56.287 0.005 0.000 0.935 249 K CB -1.835 30.668 32.500 0.005 0.000 0.715 249 K HN 0.271 nan 8.250 nan 0.000 0.439 250 Q N -0.861 118.942 119.800 0.005 0.000 2.124 250 Q HA -0.076 4.264 4.340 -0.000 0.000 0.202 250 Q C 2.283 178.287 176.000 0.006 0.000 0.977 250 Q CA 1.684 57.491 55.803 0.005 0.000 0.850 250 Q CB -0.148 28.592 28.738 0.003 0.000 0.901 250 Q HN 0.670 nan 8.270 nan 0.000 0.429 251 M N 0.030 119.632 119.600 0.003 0.000 2.080 251 M HA -0.214 4.266 4.480 -0.000 0.000 0.260 251 M C 1.767 178.073 176.300 0.011 0.000 1.068 251 M CA 1.532 56.833 55.300 0.002 0.000 1.109 251 M CB -0.049 32.550 32.600 -0.002 0.000 1.342 251 M HN 0.340 nan 8.290 nan 0.000 0.405 252 L N -0.117 121.114 121.223 0.012 0.000 2.093 252 L HA -0.138 4.201 4.340 -0.000 0.000 0.208 252 L C 2.770 179.656 176.870 0.027 0.000 1.085 252 L CA 1.066 55.917 54.840 0.019 0.000 0.755 252 L CB -1.090 40.978 42.059 0.015 0.000 0.904 252 L HN 0.392 nan 8.230 nan 0.000 0.435 253 A N 0.032 122.865 122.820 0.022 0.000 1.902 253 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 253 A C 2.196 179.802 177.584 0.037 0.000 1.181 253 A CA 1.649 53.702 52.037 0.026 0.000 0.623 253 A CB -0.398 18.613 19.000 0.019 0.000 0.818 253 A HN 0.433 nan 8.150 nan 0.000 0.443 254 E N -0.406 119.814 120.200 0.035 0.000 2.152 254 E HA -0.080 4.270 4.350 -0.000 0.000 0.192 254 E C 1.933 178.583 176.600 0.084 0.000 0.983 254 E CA 0.783 57.210 56.400 0.046 0.000 0.818 254 E CB -0.209 29.502 29.700 0.017 0.000 0.758 254 E HN 0.622 nan 8.360 nan 0.000 0.467 255 L N 0.520 121.788 121.223 0.075 0.000 2.046 255 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 255 L C 2.729 179.687 176.870 0.146 0.000 1.077 255 L CA 1.138 56.051 54.840 0.122 0.000 0.747 255 L CB -0.341 41.768 42.059 0.083 0.000 0.896 255 L HN 0.068 nan 8.230 nan 0.000 0.432 256 R N -0.100 120.454 120.500 0.090 0.000 2.083 256 R HA -0.173 4.166 4.340 -0.000 0.000 0.237 256 R C 2.410 178.749 176.300 0.065 0.000 1.137 256 R CA 1.998 58.139 56.100 0.069 0.000 0.951 256 R CB -0.170 30.155 30.300 0.042 0.000 0.851 256 R HN 0.233 nan 8.270 nan 0.000 0.434 257 S N 0.350 116.094 115.700 0.073 0.000 2.370 257 S HA -0.173 4.297 4.470 -0.000 0.000 0.226 257 S C 1.487 176.133 174.600 0.077 0.000 1.033 257 S CA 1.466 59.703 58.200 0.061 0.000 1.011 257 S CB -0.470 62.771 63.200 0.068 0.000 0.852 257 S HN 0.383 nan 8.310 nan 0.000 0.457 258 F N 2.423 122.362 119.950 -0.018 0.000 2.084 258 F HA -0.097 4.430 4.527 -0.000 0.000 0.296 258 F C 2.222 177.976 175.800 -0.078 0.000 1.111 258 F CA 0.980 58.959 58.000 -0.034 0.000 1.224 258 F CB -0.656 38.347 39.000 0.005 0.000 0.991 258 F HN -0.046 nan 8.300 nan 0.000 0.471 259 V N -0.710 119.206 119.914 0.004 0.000 2.343 259 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 259 V C 2.659 178.616 176.094 -0.228 0.000 1.051 259 V CA 2.015 64.266 62.300 -0.082 0.000 1.036 259 V CB -1.129 30.805 31.823 0.185 0.000 0.654 259 V HN 0.498 nan 8.190 nan 0.000 0.451 260 S N -0.199 115.430 115.700 -0.118 0.000 2.370 260 S HA -0.228 4.242 4.470 -0.000 0.000 0.226 260 S C 2.109 176.585 174.600 -0.207 0.000 1.033 260 S CA 1.806 59.934 58.200 -0.120 0.000 1.011 260 S CB -0.337 62.828 63.200 -0.059 0.000 0.852 260 S HN 0.630 nan 8.310 nan 0.000 0.457 261 A N 1.612 124.277 122.820 -0.259 0.000 1.898 261 A HA 0.024 4.344 4.320 -0.000 0.000 0.216 261 A C 2.279 179.607 177.584 -0.426 0.000 1.181 261 A CA 1.547 53.416 52.037 -0.281 0.000 0.620 261 A CB -0.537 18.320 19.000 -0.238 0.000 0.819 261 A HN 0.546 nan 8.150 nan 0.000 0.442 262 M N -0.506 118.655 119.600 -0.731 0.000 2.132 262 M HA -0.100 4.380 4.480 -0.000 0.000 0.263 262 M C 2.090 177.907 176.300 -0.804 0.000 1.065 262 M CA 1.926 56.628 55.300 -0.996 0.000 1.122 262 M CB -1.039 30.429 32.600 -1.887 0.000 1.365 262 M HN 0.421 nan 8.290 nan 0.000 0.411 263 K N 1.020 121.027 120.400 -0.655 0.000 2.097 263 K HA 0.001 4.321 4.320 -0.000 0.000 0.206 263 K C 1.859 178.364 176.600 -0.159 0.000 1.049 263 K CA 1.735 57.874 56.287 -0.246 0.000 0.933 263 K CB -0.590 31.869 32.500 -0.069 0.000 0.717 263 K HN 0.208 nan 8.250 nan 0.000 0.442 264 A N 0.619 123.332 122.820 -0.178 0.000 1.940 264 A HA -0.053 4.266 4.320 -0.000 0.000 0.219 264 A C 2.334 179.856 177.584 -0.103 0.000 1.176 264 A CA 1.956 53.925 52.037 -0.115 0.000 0.631 264 A CB -1.024 17.910 19.000 -0.109 0.000 0.814 264 A HN 0.427 nan 8.150 nan 0.000 0.446 265 A N 0.205 122.941 122.820 -0.141 0.000 2.125 265 A HA -0.008 4.312 4.320 -0.000 0.000 0.219 265 A C 2.262 179.806 177.584 -0.067 0.000 1.156 265 A CA 1.881 53.853 52.037 -0.107 0.000 0.671 265 A CB -0.734 18.182 19.000 -0.139 0.000 0.794 265 A HN 1.003 nan 8.150 nan 0.000 0.459 266 S N -0.892 114.775 115.700 -0.056 0.000 2.558 266 S HA 0.154 4.624 4.470 -0.000 0.000 0.217 266 S C 0.981 175.581 174.600 -0.001 0.000 0.975 266 S CA -0.411 57.786 58.200 -0.006 0.000 0.912 266 S CB -0.017 63.204 63.200 0.036 0.000 0.776 266 S HN 0.578 nan 8.310 nan 0.000 0.526 267 R N 0.000 120.490 120.500 -0.016 0.000 2.786 267 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 267 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 267 R CB 0.000 30.290 30.300 -0.016 0.000 0.687 267 R HN 0.000 nan 8.270 nan 0.000 0.535