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 3k1n_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELRHLRYFV AVVEEQSFTK AADKLCIAQP PLSRQIQNLE EELGIQLLER DATA SEQUENCE GSRPVKTTPE GHFFYQYAIK LLSNVDQMVS MTKRIASVEK TIRIGFVGSL DATA SEQUENCE LFGLLPRIIH LYRQAHPNLR IELYEMGTKA QTEALKEGRI DAGFGRLKIS DATA SEQUENCE DPAIKRTLLR NERLMVAVHA SHPLNQMKDK GVHLNDLIDE KILLYPSSPK DATA SEQUENCE PNFSTHVMNI FSDHGLEPTK INEVREVQLA LGLVAAGEGI SLVPASTQSI DATA SEQUENCE QLFNLSYVPL LDPDAITPIY IAVRNMEEST YIYSLYETIR QIYAYEGFTE DATA SEQUENCE PPN 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 0.000 176.420 176.300 0.200 0.000 1.140 1 M CA 0.000 55.364 55.300 0.106 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 E N 0.373 120.786 120.200 0.354 0.000 2.423 2 E HA 0.527 4.879 4.350 0.003 0.000 0.269 2 E C 0.295 176.910 176.600 0.025 0.000 0.948 2 E CA -0.683 55.757 56.400 0.068 0.000 0.802 2 E CB 2.196 31.840 29.700 -0.093 0.000 1.339 2 E HN 0.851 nan 8.360 nan 0.000 0.445 3 L N 0.540 121.745 121.223 -0.030 0.000 2.079 3 L HA -0.169 4.172 4.340 0.003 0.000 0.210 3 L C 2.631 179.464 176.870 -0.062 0.000 1.081 3 L CA 1.261 56.088 54.840 -0.021 0.000 0.752 3 L CB -0.377 41.669 42.059 -0.021 0.000 0.896 3 L HN 0.519 nan 8.230 nan 0.000 0.433 4 R N 0.040 120.414 120.500 -0.211 0.000 2.162 4 R HA -0.282 4.060 4.340 0.003 0.000 0.245 4 R C 2.235 178.285 176.300 -0.418 0.000 1.129 4 R CA 2.547 58.379 56.100 -0.446 0.000 0.940 4 R CB -0.497 29.368 30.300 -0.724 0.000 0.875 4 R HN 0.441 nan 8.270 nan 0.000 0.437 5 H N -0.215 118.757 119.070 -0.163 0.000 2.387 5 H HA -0.131 4.427 4.556 0.003 0.000 0.299 5 H C 2.080 177.536 175.328 0.213 0.000 1.099 5 H CA 1.872 57.930 56.048 0.017 0.000 1.315 5 H CB -0.119 29.660 29.762 0.029 0.000 1.380 5 H HN 0.241 nan 8.280 nan 0.000 0.513 6 L N -0.026 121.362 121.223 0.275 0.000 2.044 6 L HA -0.074 4.267 4.340 0.003 0.000 0.205 6 L C 2.459 179.499 176.870 0.283 0.000 1.075 6 L CA 1.056 56.055 54.840 0.265 0.000 0.747 6 L CB -0.357 41.757 42.059 0.093 0.000 0.903 6 L HN 0.146 nan 8.230 nan 0.000 0.435 7 R N -0.723 119.908 120.500 0.218 0.000 2.083 7 R HA -0.184 4.157 4.340 0.003 0.000 0.237 7 R C 2.373 178.881 176.300 0.347 0.000 1.137 7 R CA 1.624 57.864 56.100 0.234 0.000 0.951 7 R CB -0.572 29.854 30.300 0.209 0.000 0.851 7 R HN 0.184 nan 8.270 nan 0.000 0.434 8 Y N -0.348 120.044 120.300 0.153 0.000 2.165 8 Y HA -0.227 4.325 4.550 0.003 0.000 0.286 8 Y C 2.050 178.086 175.900 0.227 0.000 1.155 8 Y CA 0.813 59.016 58.100 0.172 0.000 1.164 8 Y CB -0.622 37.949 38.460 0.185 0.000 0.978 8 Y HN 0.035 nan 8.280 nan 0.000 0.513 9 F N -0.788 119.360 119.950 0.331 0.000 2.259 9 F HA -0.099 4.430 4.527 0.003 0.000 0.298 9 F C 2.143 178.087 175.800 0.240 0.000 1.088 9 F CA 0.715 58.884 58.000 0.282 0.000 1.358 9 F CB -0.422 38.789 39.000 0.351 0.000 1.040 9 F HN -0.210 nan 8.300 nan 0.000 0.505 10 V N 0.209 120.272 119.914 0.248 0.000 2.358 10 V HA -0.272 3.850 4.120 0.003 0.000 0.246 10 V C 2.668 178.807 176.094 0.075 0.000 1.047 10 V CA 1.781 64.207 62.300 0.211 0.000 1.035 10 V CB -1.186 30.749 31.823 0.186 0.000 0.658 10 V HN 0.434 nan 8.190 nan 0.000 0.452 11 A N -0.430 122.408 122.820 0.029 0.000 1.969 11 A HA -0.116 4.206 4.320 0.003 0.000 0.218 11 A C 2.252 179.765 177.584 -0.120 0.000 1.169 11 A CA 1.740 53.758 52.037 -0.031 0.000 0.635 11 A CB -0.447 18.536 19.000 -0.029 0.000 0.810 11 A HN 0.383 nan 8.150 nan 0.000 0.445 12 V N -0.509 119.291 119.914 -0.190 0.000 2.667 12 V HA -0.137 3.985 4.120 0.003 0.000 0.252 12 V C 2.251 178.121 176.094 -0.372 0.000 1.065 12 V CA 1.727 63.842 62.300 -0.309 0.000 1.083 12 V CB -0.310 31.295 31.823 -0.363 0.000 0.692 12 V HN 0.376 nan 8.190 nan 0.000 0.468 13 V N -0.877 118.791 119.914 -0.409 0.000 2.949 13 V HA -0.010 4.111 4.120 0.003 0.000 0.245 13 V C 2.208 178.079 176.094 -0.370 0.000 1.086 13 V CA 0.844 62.856 62.300 -0.480 0.000 1.097 13 V CB -0.190 31.170 31.823 -0.772 0.000 0.762 13 V HN 0.487 nan 8.190 nan 0.000 0.470 14 E N 0.777 120.844 120.200 -0.221 0.000 2.006 14 E HA -0.100 4.251 4.350 0.003 0.000 0.192 14 E C 0.615 177.150 176.600 -0.108 0.000 0.993 14 E CA 0.812 57.152 56.400 -0.101 0.000 0.808 14 E CB 0.067 29.770 29.700 0.005 0.000 0.764 14 E HN 0.608 nan 8.360 nan 0.000 0.449 15 E N 1.452 121.587 120.200 -0.109 0.000 2.115 15 E HA 0.103 4.455 4.350 0.003 0.000 0.282 15 E C -0.699 175.811 176.600 -0.149 0.000 0.987 15 E CA -0.103 56.234 56.400 -0.104 0.000 0.797 15 E CB 1.107 30.761 29.700 -0.077 0.000 1.086 15 E HN 0.168 nan 8.360 nan 0.000 0.397 16 Q N 2.096 121.812 119.800 -0.139 0.000 3.254 16 Q HA 0.158 4.500 4.340 0.003 0.000 0.315 16 Q C -0.591 175.309 176.000 -0.166 0.000 1.405 16 Q CA -0.010 55.691 55.803 -0.169 0.000 0.966 16 Q CB 0.349 29.007 28.738 -0.133 0.000 1.706 16 Q HN 0.219 nan 8.270 nan 0.000 0.525 17 S N -1.149 114.428 115.700 -0.204 0.000 2.586 17 S HA 0.246 4.717 4.470 0.003 0.000 0.277 17 S C -0.411 174.077 174.600 -0.187 0.000 1.131 17 S CA -0.672 57.420 58.200 -0.179 0.000 0.848 17 S CB 0.330 63.494 63.200 -0.059 0.000 1.091 17 S HN 0.342 nan 8.310 nan 0.000 0.453 18 F N 1.833 121.765 119.950 -0.030 0.000 2.146 18 F HA -0.043 4.485 4.527 0.003 0.000 0.298 18 F C 2.874 178.653 175.800 -0.035 0.000 1.096 18 F CA 2.045 60.028 58.000 -0.028 0.000 1.275 18 F CB -0.596 38.397 39.000 -0.011 0.000 1.008 18 F HN 0.780 nan 8.300 nan 0.000 0.480 19 T N -2.418 112.226 114.554 0.151 0.000 2.942 19 T HA -0.117 4.235 4.350 0.003 0.000 0.265 19 T C 1.941 176.654 174.700 0.022 0.000 1.062 19 T CA 0.939 63.081 62.100 0.071 0.000 1.139 19 T CB -0.291 68.609 68.868 0.054 0.000 0.883 19 T HN 0.173 nan 8.240 nan 0.000 0.468 20 K N 1.089 121.490 120.400 0.002 0.000 2.228 20 K HA 0.260 4.582 4.320 0.003 0.000 0.202 20 K C 2.514 179.091 176.600 -0.038 0.000 1.051 20 K CA 0.744 57.017 56.287 -0.022 0.000 0.960 20 K CB -0.342 32.137 32.500 -0.034 0.000 0.743 20 K HN 0.398 nan 8.250 nan 0.000 0.458 21 A N 0.813 123.604 122.820 -0.049 0.000 1.968 21 A HA -0.014 4.308 4.320 0.003 0.000 0.217 21 A C 2.201 179.744 177.584 -0.067 0.000 1.169 21 A CA 1.489 53.487 52.037 -0.065 0.000 0.638 21 A CB -0.452 18.495 19.000 -0.088 0.000 0.812 21 A HN 0.382 nan 8.150 nan 0.000 0.446 22 A N -0.102 122.693 122.820 -0.042 0.000 1.969 22 A HA -0.124 4.198 4.320 0.003 0.000 0.218 22 A C 1.719 179.273 177.584 -0.051 0.000 1.169 22 A CA 1.613 53.615 52.037 -0.058 0.000 0.635 22 A CB -0.399 18.590 19.000 -0.019 0.000 0.810 22 A HN 0.448 nan 8.150 nan 0.000 0.445 23 D N -0.280 120.101 120.400 -0.032 0.000 2.144 23 D HA -0.140 4.502 4.640 0.003 0.000 0.200 23 D C 1.877 178.159 176.300 -0.029 0.000 0.978 23 D CA 1.369 55.354 54.000 -0.025 0.000 0.833 23 D CB -0.193 40.597 40.800 -0.018 0.000 0.961 23 D HN 0.573 nan 8.370 nan 0.000 0.470 24 K N 0.552 120.930 120.400 -0.036 0.000 2.063 24 K HA -0.098 4.224 4.320 0.003 0.000 0.208 24 K C 1.915 178.495 176.600 -0.033 0.000 1.048 24 K CA 0.845 57.113 56.287 -0.032 0.000 0.928 24 K CB -0.020 32.460 32.500 -0.034 0.000 0.713 24 K HN 0.115 nan 8.250 nan 0.000 0.442 25 L N -0.122 121.065 121.223 -0.059 0.000 2.592 25 L HA 0.061 4.403 4.340 0.003 0.000 0.227 25 L C 0.411 177.257 176.870 -0.040 0.000 1.127 25 L CA -0.314 54.489 54.840 -0.062 0.000 0.884 25 L CB 0.151 42.118 42.059 -0.155 0.000 1.065 25 L HN 0.273 nan 8.230 nan 0.000 0.457 26 C N 1.131 120.410 119.300 -0.035 0.000 4.365 26 C HA -0.162 4.300 4.460 0.003 0.000 0.299 26 C C 0.683 175.664 174.990 -0.016 0.000 1.409 26 C CA 0.196 59.203 59.018 -0.018 0.000 2.007 26 C CB -3.213 24.524 27.740 -0.006 0.000 1.264 26 C HN 0.572 nan 8.230 nan 0.000 0.777 27 I N -2.737 117.813 120.570 -0.033 0.000 3.042 27 I HA 0.892 5.064 4.170 0.003 0.000 0.310 27 I C 0.333 176.438 176.117 -0.021 0.000 1.117 27 I CA -0.712 60.575 61.300 -0.021 0.000 1.003 27 I CB 1.506 39.493 38.000 -0.022 0.000 1.228 27 I HN 0.169 nan 8.210 nan 0.000 0.443 28 A N 2.987 125.808 122.820 0.000 0.000 2.498 28 A HA 0.221 4.543 4.320 0.003 0.000 0.239 28 A C 0.995 178.581 177.584 0.003 0.000 1.068 28 A CA -0.132 51.907 52.037 0.005 0.000 0.766 28 A CB 0.345 19.354 19.000 0.015 0.000 1.003 28 A HN 0.894 nan 8.150 nan 0.000 0.497 29 Q N 1.713 121.515 119.800 0.003 0.000 2.398 29 Q HA -0.010 4.332 4.340 0.003 0.000 0.204 29 Q C -1.434 174.565 176.000 -0.001 0.000 0.932 29 Q CA 0.860 56.667 55.803 0.007 0.000 0.916 29 Q CB -1.430 27.318 28.738 0.017 0.000 1.024 29 Q HN 0.538 nan 8.270 nan 0.000 0.504 30 P HA -0.084 nan 4.420 nan 0.000 0.214 30 P C -1.386 175.925 177.300 0.017 0.000 1.163 30 P CA 1.808 64.905 63.100 -0.004 0.000 0.883 30 P CB -1.175 30.526 31.700 0.002 0.000 0.788 31 P HA -0.044 nan 4.420 nan 0.000 0.225 31 P C 1.758 179.137 177.300 0.133 0.000 1.156 31 P CA 0.833 63.982 63.100 0.081 0.000 0.787 31 P CB -0.244 31.511 31.700 0.092 0.000 0.802 32 L N -0.071 121.220 121.223 0.113 0.000 2.056 32 L HA -0.100 4.242 4.340 0.003 0.000 0.207 32 L C 2.352 179.324 176.870 0.170 0.000 1.078 32 L CA 1.679 56.608 54.840 0.150 0.000 0.749 32 L CB -0.745 41.327 42.059 0.022 0.000 0.901 32 L HN -0.133 nan 8.230 nan 0.000 0.433 33 S N -0.418 115.315 115.700 0.056 0.000 2.402 33 S HA -0.080 4.391 4.470 0.003 0.000 0.229 33 S C 1.952 176.567 174.600 0.026 0.000 1.021 33 S CA 0.727 58.902 58.200 -0.041 0.000 0.974 33 S CB -0.239 62.821 63.200 -0.233 0.000 0.800 33 S HN 0.412 nan 8.310 nan 0.000 0.484 34 R N 1.119 121.652 120.500 0.054 0.000 2.075 34 R HA 0.038 4.380 4.340 0.003 0.000 0.232 34 R C 2.277 178.648 176.300 0.119 0.000 1.126 34 R CA 0.855 56.995 56.100 0.066 0.000 0.963 34 R CB -0.615 29.721 30.300 0.059 0.000 0.858 34 R HN 0.449 nan 8.270 nan 0.000 0.435 35 Q N 0.614 120.532 119.800 0.197 0.000 2.084 35 Q HA -0.060 4.282 4.340 0.003 0.000 0.202 35 Q C 2.305 178.475 176.000 0.282 0.000 0.978 35 Q CA 1.261 57.232 55.803 0.281 0.000 0.844 35 Q CB -0.236 28.736 28.738 0.389 0.000 0.898 35 Q HN 0.387 nan 8.270 nan 0.000 0.426 36 I N 0.585 121.334 120.570 0.299 0.000 2.439 36 I HA -0.249 3.923 4.170 0.003 0.000 0.251 36 I C 2.672 178.896 176.117 0.178 0.000 1.139 36 I CA 0.883 62.364 61.300 0.303 0.000 1.438 36 I CB -0.263 37.985 38.000 0.413 0.000 1.085 36 I HN 0.242 nan 8.210 nan 0.000 0.427 37 Q N 1.179 121.053 119.800 0.123 0.000 2.079 37 Q HA -0.207 4.135 4.340 0.003 0.000 0.200 37 Q C 1.869 177.881 176.000 0.020 0.000 0.974 37 Q CA 1.510 57.348 55.803 0.059 0.000 0.840 37 Q CB 0.058 28.816 28.738 0.033 0.000 0.898 37 Q HN 0.467 nan 8.270 nan 0.000 0.430 38 N N 0.589 119.302 118.700 0.022 0.000 2.364 38 N HA -0.139 4.603 4.740 0.003 0.000 0.183 38 N C 1.595 177.024 175.510 -0.135 0.000 1.022 38 N CA 0.586 53.615 53.050 -0.035 0.000 0.883 38 N CB -0.142 38.346 38.487 0.002 0.000 0.965 38 N HN 0.227 nan 8.380 nan 0.000 0.438 39 L N 1.604 122.743 121.223 -0.141 0.000 2.072 39 L HA -0.020 4.322 4.340 0.003 0.000 0.205 39 L C 1.785 178.533 176.870 -0.204 0.000 1.079 39 L CA 1.641 56.340 54.840 -0.233 0.000 0.752 39 L CB -0.480 41.488 42.059 -0.151 0.000 0.906 39 L HN 0.061 nan 8.230 nan 0.000 0.436 40 E N -0.709 119.413 120.200 -0.130 0.000 2.152 40 E HA -0.191 4.161 4.350 0.003 0.000 0.192 40 E C 1.941 178.476 176.600 -0.107 0.000 0.983 40 E CA 1.164 57.489 56.400 -0.125 0.000 0.818 40 E CB 0.011 29.679 29.700 -0.053 0.000 0.758 40 E HN 0.602 nan 8.360 nan 0.000 0.467 41 E N 0.726 120.874 120.200 -0.087 0.000 2.112 41 E HA -0.164 4.188 4.350 0.003 0.000 0.190 41 E C 2.011 178.559 176.600 -0.086 0.000 0.979 41 E CA 0.537 56.894 56.400 -0.072 0.000 0.814 41 E CB 0.070 29.739 29.700 -0.052 0.000 0.762 41 E HN 0.238 nan 8.360 nan 0.000 0.460 42 E N 1.131 121.263 120.200 -0.113 0.000 2.051 42 E HA -0.204 4.148 4.350 0.003 0.000 0.192 42 E C 2.043 178.570 176.600 -0.121 0.000 0.991 42 E CA 0.870 57.199 56.400 -0.118 0.000 0.799 42 E CB 0.015 29.622 29.700 -0.155 0.000 0.748 42 E HN 0.213 nan 8.360 nan 0.000 0.449 43 L N -0.479 120.650 121.223 -0.158 0.000 2.156 43 L HA 0.033 4.375 4.340 0.003 0.000 0.208 43 L C 1.795 178.594 176.870 -0.118 0.000 1.095 43 L CA 0.754 55.496 54.840 -0.164 0.000 0.770 43 L CB -0.237 41.670 42.059 -0.252 0.000 0.914 43 L HN 0.481 nan 8.230 nan 0.000 0.439 44 G N 0.705 109.444 108.800 -0.102 0.000 2.143 44 G HA2 -0.284 3.678 3.960 0.003 0.000 0.248 44 G HA3 -0.284 3.678 3.960 0.003 0.000 0.248 44 G C 0.006 174.864 174.900 -0.070 0.000 0.991 44 G CA 0.419 45.475 45.100 -0.073 0.000 0.689 44 G HN 0.350 nan 8.290 nan 0.000 0.522 45 I N -1.055 119.460 120.570 -0.091 0.000 2.686 45 I HA 0.443 4.615 4.170 0.003 0.000 0.295 45 I C 0.100 176.170 176.117 -0.078 0.000 1.114 45 I CA -1.009 60.244 61.300 -0.078 0.000 1.038 45 I CB 1.995 39.941 38.000 -0.090 0.000 1.238 45 I HN 0.093 nan 8.210 nan 0.000 0.420 46 Q N 2.969 122.749 119.800 -0.034 0.000 2.354 46 Q HA 0.431 4.772 4.340 0.003 0.000 0.244 46 Q C -0.070 175.936 176.000 0.009 0.000 0.969 46 Q CA -0.011 55.791 55.803 -0.002 0.000 0.885 46 Q CB 1.164 29.920 28.738 0.030 0.000 1.241 46 Q HN 0.697 nan 8.270 nan 0.000 0.461 47 L N 2.227 123.487 121.223 0.061 0.000 2.717 47 L HA 0.296 4.637 4.340 0.003 0.000 0.239 47 L C -0.352 176.686 176.870 0.280 0.000 1.086 47 L CA 0.057 54.981 54.840 0.139 0.000 0.897 47 L CB 0.591 42.675 42.059 0.042 0.000 1.214 47 L HN 0.438 nan 8.230 nan 0.000 0.508 48 L N -0.607 120.754 121.223 0.230 0.000 2.354 48 L HA 0.424 4.765 4.340 0.003 0.000 0.264 48 L C -0.367 176.580 176.870 0.129 0.000 1.008 48 L CA -0.819 54.134 54.840 0.189 0.000 0.819 48 L CB 2.068 44.248 42.059 0.201 0.000 1.339 48 L HN -0.210 nan 8.230 nan 0.000 0.420 49 E N 1.545 121.802 120.200 0.094 0.000 2.328 49 E HA 0.009 4.361 4.350 0.003 0.000 0.265 49 E C -0.088 176.562 176.600 0.084 0.000 1.057 49 E CA 0.062 56.506 56.400 0.073 0.000 0.916 49 E CB 0.437 30.166 29.700 0.047 0.000 0.993 49 E HN 0.256 nan 8.360 nan 0.000 0.446 50 R N 3.625 124.170 120.500 0.075 0.000 2.606 50 R HA 0.130 4.472 4.340 0.003 0.000 0.276 50 R C 0.621 176.962 176.300 0.068 0.000 1.416 50 R CA 1.065 57.210 56.100 0.076 0.000 1.064 50 R CB -0.821 29.512 30.300 0.055 0.000 1.117 50 R HN 0.863 nan 8.270 nan 0.000 0.543 51 G N 1.612 110.466 108.800 0.090 0.000 2.278 51 G HA2 -0.246 3.715 3.960 0.003 0.000 0.210 51 G HA3 -0.246 3.715 3.960 0.003 0.000 0.210 51 G C -0.039 174.905 174.900 0.074 0.000 1.000 51 G CA -0.054 45.092 45.100 0.078 0.000 0.635 51 G HN 0.549 nan 8.290 nan 0.000 0.495 52 S N 0.137 115.874 115.700 0.063 0.000 2.549 52 S HA 0.493 4.964 4.470 0.003 0.000 0.286 52 S C 0.903 175.529 174.600 0.044 0.000 1.314 52 S CA 0.348 58.573 58.200 0.041 0.000 1.062 52 S CB 1.591 64.807 63.200 0.026 0.000 0.865 52 S HN 0.478 nan 8.310 nan 0.000 0.498 53 R N 2.319 122.834 120.500 0.026 0.000 2.629 53 R HA 0.300 4.642 4.340 0.003 0.000 0.408 53 R C -1.949 174.340 176.300 -0.017 0.000 1.057 53 R CA -1.163 54.948 56.100 0.019 0.000 1.119 53 R CB -0.485 29.843 30.300 0.047 0.000 1.403 53 R HN 0.410 nan 8.270 nan 0.000 0.576 54 P HA -0.056 nan 4.420 nan 0.000 0.216 54 P C -0.023 177.235 177.300 -0.070 0.000 1.153 54 P CA 0.836 63.910 63.100 -0.042 0.000 0.844 54 P CB 0.280 31.957 31.700 -0.037 0.000 0.787 55 V N -1.480 118.371 119.914 -0.105 0.000 3.463 55 V HA 0.484 4.606 4.120 0.003 0.000 0.302 55 V C 0.101 176.134 176.094 -0.102 0.000 1.097 55 V CA -0.716 61.516 62.300 -0.113 0.000 1.003 55 V CB 0.943 32.646 31.823 -0.200 0.000 1.229 55 V HN -0.169 nan 8.190 nan 0.000 0.444 56 K N -0.612 119.737 120.400 -0.085 0.000 2.587 56 K HA 0.513 4.835 4.320 0.003 0.000 0.276 56 K C -0.869 175.715 176.600 -0.026 0.000 0.956 56 K CA -0.433 55.813 56.287 -0.068 0.000 0.857 56 K CB 2.192 34.663 32.500 -0.049 0.000 1.431 56 K HN 0.997 nan 8.250 nan 0.000 0.420 57 T N -0.760 113.796 114.554 0.002 0.000 2.902 57 T HA 0.389 4.741 4.350 0.003 0.000 0.280 57 T C 0.455 175.224 174.700 0.114 0.000 0.992 57 T CA -0.695 61.465 62.100 0.099 0.000 1.015 57 T CB 1.092 70.075 68.868 0.191 0.000 1.044 57 T HN 0.622 nan 8.240 nan 0.000 0.520 58 T N -0.944 113.705 114.554 0.159 0.000 2.847 58 T HA 0.360 4.711 4.350 0.003 0.000 0.279 58 T C -1.713 173.093 174.700 0.176 0.000 0.984 58 T CA -1.743 60.437 62.100 0.133 0.000 0.988 58 T CB 0.208 69.144 68.868 0.114 0.000 1.040 58 T HN 0.288 nan 8.240 nan 0.000 0.528 59 P HA -0.230 nan 4.420 nan 0.000 0.216 59 P C 1.708 179.144 177.300 0.227 0.000 1.167 59 P CA 1.555 64.748 63.100 0.156 0.000 0.914 59 P CB -0.017 31.736 31.700 0.088 0.000 0.793 60 E N -0.511 119.791 120.200 0.169 0.000 2.152 60 E HA -0.084 4.268 4.350 0.003 0.000 0.192 60 E C 2.292 179.078 176.600 0.309 0.000 0.983 60 E CA 1.706 58.217 56.400 0.185 0.000 0.818 60 E CB -1.623 28.119 29.700 0.070 0.000 0.758 60 E HN 0.247 nan 8.360 nan 0.000 0.467 61 G N 1.044 110.017 108.800 0.288 0.000 2.404 61 G HA2 -0.337 3.625 3.960 0.003 0.000 0.215 61 G HA3 -0.337 3.625 3.960 0.003 0.000 0.215 61 G C 1.548 176.779 174.900 0.551 0.000 1.174 61 G CA 1.096 46.426 45.100 0.384 0.000 0.780 61 G HN 0.498 nan 8.290 nan 0.000 0.537 62 H N -0.120 119.175 119.070 0.375 0.000 2.321 62 H HA -0.103 4.455 4.556 0.003 0.000 0.300 62 H C 2.065 177.644 175.328 0.418 0.000 1.087 62 H CA 1.790 58.048 56.048 0.350 0.000 1.319 62 H CB -0.526 29.371 29.762 0.224 0.000 1.379 62 H HN 0.282 nan 8.280 nan 0.000 0.501 63 F N -0.107 119.919 119.950 0.127 0.000 2.120 63 F HA -0.228 4.301 4.527 0.003 0.000 0.300 63 F C 2.040 177.951 175.800 0.186 0.000 1.095 63 F CA 1.642 59.693 58.000 0.085 0.000 1.249 63 F CB -0.727 38.377 39.000 0.172 0.000 0.995 63 F HN 0.268 nan 8.300 nan 0.000 0.480 64 F N -0.163 119.882 119.950 0.158 0.000 2.186 64 F HA -0.168 4.361 4.527 0.003 0.000 0.299 64 F C 2.278 178.122 175.800 0.072 0.000 1.090 64 F CA 1.679 59.699 58.000 0.033 0.000 1.307 64 F CB -1.116 37.901 39.000 0.028 0.000 1.019 64 F HN 0.188 nan 8.300 nan 0.000 0.489 65 Y N 1.253 121.650 120.300 0.162 0.000 2.097 65 Y HA -0.303 4.249 4.550 0.003 0.000 0.282 65 Y C 2.485 178.316 175.900 -0.115 0.000 1.152 65 Y CA 2.442 60.628 58.100 0.143 0.000 1.136 65 Y CB -0.908 37.678 38.460 0.209 0.000 0.975 65 Y HN 0.191 nan 8.280 nan 0.000 0.498 66 Q N -1.362 118.267 119.800 -0.285 0.000 2.119 66 Q HA -0.225 4.116 4.340 0.003 0.000 0.201 66 Q C 2.138 177.892 176.000 -0.410 0.000 0.972 66 Q CA 1.832 57.388 55.803 -0.412 0.000 0.847 66 Q CB -0.438 28.116 28.738 -0.306 0.000 0.903 66 Q HN 0.721 nan 8.270 nan 0.000 0.433 67 Y N 0.094 120.042 120.300 -0.586 0.000 2.181 67 Y HA -0.284 4.268 4.550 0.003 0.000 0.288 67 Y C 2.249 177.851 175.900 -0.496 0.000 1.146 67 Y CA 0.808 58.574 58.100 -0.556 0.000 1.164 67 Y CB 0.039 38.099 38.460 -0.665 0.000 0.982 67 Y HN 0.179 nan 8.280 nan 0.000 0.515 68 A N 0.705 123.285 122.820 -0.401 0.000 1.873 68 A HA -0.206 4.115 4.320 0.003 0.000 0.215 68 A C 2.094 179.508 177.584 -0.284 0.000 1.186 68 A CA 1.761 53.556 52.037 -0.404 0.000 0.616 68 A CB -1.355 17.360 19.000 -0.476 0.000 0.823 68 A HN 0.683 nan 8.150 nan 0.000 0.442 69 I N -2.819 117.514 120.570 -0.396 0.000 2.567 69 I HA -0.159 4.013 4.170 0.003 0.000 0.257 69 I C 2.044 178.031 176.117 -0.218 0.000 1.184 69 I CA 2.204 63.304 61.300 -0.335 0.000 1.451 69 I CB -0.206 37.510 38.000 -0.473 0.000 1.089 69 I HN 0.083 nan 8.210 nan 0.000 0.441 70 K N 1.316 121.589 120.400 -0.212 0.000 2.044 70 K HA 0.127 4.448 4.320 0.003 0.000 0.204 70 K C 2.092 178.636 176.600 -0.093 0.000 1.049 70 K CA 1.060 57.254 56.287 -0.156 0.000 0.945 70 K CB -0.173 32.203 32.500 -0.206 0.000 0.724 70 K HN 0.291 nan 8.250 nan 0.000 0.440 71 L N 0.506 121.692 121.223 -0.061 0.000 1.994 71 L HA -0.205 4.137 4.340 0.003 0.000 0.208 71 L C 2.198 179.041 176.870 -0.046 0.000 1.071 71 L CA 1.443 56.265 54.840 -0.030 0.000 0.745 71 L CB -0.486 41.557 42.059 -0.026 0.000 0.892 71 L HN 0.245 nan 8.230 nan 0.000 0.431 72 L N -0.943 120.241 121.223 -0.065 0.000 2.079 72 L HA -0.264 4.078 4.340 0.003 0.000 0.210 72 L C 2.783 179.627 176.870 -0.044 0.000 1.081 72 L CA 1.332 56.144 54.840 -0.048 0.000 0.752 72 L CB -0.537 41.493 42.059 -0.049 0.000 0.896 72 L HN 0.245 nan 8.230 nan 0.000 0.433 73 S N -0.174 115.490 115.700 -0.059 0.000 2.419 73 S HA -0.125 4.347 4.470 0.003 0.000 0.233 73 S C 1.732 176.309 174.600 -0.039 0.000 1.016 73 S CA 1.330 59.499 58.200 -0.051 0.000 0.974 73 S CB -0.168 62.992 63.200 -0.067 0.000 0.786 73 S HN 0.466 nan 8.310 nan 0.000 0.492 74 N N 0.781 119.459 118.700 -0.037 0.000 2.376 74 N HA 0.057 4.799 4.740 0.003 0.000 0.177 74 N C 1.623 177.121 175.510 -0.021 0.000 1.024 74 N CA 0.915 53.949 53.050 -0.027 0.000 0.893 74 N CB -0.429 38.044 38.487 -0.022 0.000 0.980 74 N HN 0.277 nan 8.380 nan 0.000 0.439 75 V N 1.565 121.467 119.914 -0.020 0.000 2.515 75 V HA -0.159 3.963 4.120 0.003 0.000 0.250 75 V C 1.514 177.599 176.094 -0.014 0.000 1.058 75 V CA 1.478 63.769 62.300 -0.015 0.000 1.064 75 V CB -0.432 31.383 31.823 -0.013 0.000 0.675 75 V HN 0.143 nan 8.190 nan 0.000 0.461 76 D N -0.147 120.243 120.400 -0.017 0.000 2.144 76 D HA -0.203 4.439 4.640 0.003 0.000 0.199 76 D C 2.183 178.473 176.300 -0.017 0.000 0.984 76 D CA 1.456 55.447 54.000 -0.015 0.000 0.834 76 D CB -0.176 40.614 40.800 -0.016 0.000 0.955 76 D HN 0.563 nan 8.370 nan 0.000 0.465 77 Q N -0.238 119.549 119.800 -0.021 0.000 2.167 77 Q HA -0.079 4.263 4.340 0.003 0.000 0.202 77 Q C 2.139 178.126 176.000 -0.023 0.000 0.970 77 Q CA 0.746 56.534 55.803 -0.024 0.000 0.855 77 Q CB -0.025 28.696 28.738 -0.027 0.000 0.911 77 Q HN 0.219 nan 8.270 nan 0.000 0.438 78 M N -0.521 119.067 119.600 -0.019 0.000 2.067 78 M HA -0.189 4.293 4.480 0.003 0.000 0.260 78 M C 1.887 178.178 176.300 -0.014 0.000 1.069 78 M CA 1.565 56.855 55.300 -0.016 0.000 1.117 78 M CB -0.046 32.546 32.600 -0.013 0.000 1.334 78 M HN 0.191 nan 8.290 nan 0.000 0.407 79 V N -0.366 119.541 119.914 -0.013 0.000 2.255 79 V HA -0.293 3.829 4.120 0.003 0.000 0.247 79 V C 2.488 178.575 176.094 -0.012 0.000 1.051 79 V CA 2.296 64.590 62.300 -0.010 0.000 1.018 79 V CB -1.065 30.753 31.823 -0.008 0.000 0.641 79 V HN 0.658 nan 8.190 nan 0.000 0.445 80 S N -1.237 114.454 115.700 -0.015 0.000 2.382 80 S HA -0.169 4.303 4.470 0.003 0.000 0.228 80 S C 1.966 176.553 174.600 -0.021 0.000 1.027 80 S CA 1.710 59.900 58.200 -0.017 0.000 0.991 80 S CB -0.259 62.929 63.200 -0.019 0.000 0.823 80 S HN 0.481 nan 8.310 nan 0.000 0.469 81 M N 0.466 120.051 119.600 -0.024 0.000 2.288 81 M HA -0.039 4.442 4.480 0.003 0.000 0.266 81 M C 1.998 178.286 176.300 -0.020 0.000 1.072 81 M CA 1.296 56.578 55.300 -0.029 0.000 1.132 81 M CB -0.676 31.903 32.600 -0.035 0.000 1.386 81 M HN 0.346 nan 8.290 nan 0.000 0.432 82 T N 0.375 114.920 114.554 -0.015 0.000 2.995 82 T HA -0.057 4.295 4.350 0.003 0.000 0.269 82 T C 1.658 176.355 174.700 -0.005 0.000 1.091 82 T CA 0.825 62.920 62.100 -0.009 0.000 1.128 82 T CB -0.115 68.749 68.868 -0.008 0.000 0.891 82 T HN 0.399 nan 8.240 nan 0.000 0.492 83 K N 1.441 121.836 120.400 -0.007 0.000 2.217 83 K HA -0.010 4.311 4.320 0.003 0.000 0.202 83 K C 1.468 178.066 176.600 -0.002 0.000 1.051 83 K CA 0.725 57.010 56.287 -0.004 0.000 0.952 83 K CB 0.001 32.498 32.500 -0.006 0.000 0.736 83 K HN 0.433 nan 8.250 nan 0.000 0.453 84 R N 0.916 121.412 120.500 -0.005 0.000 3.135 84 R HA 0.165 4.507 4.340 0.003 0.000 0.343 84 R C 0.860 177.165 176.300 0.009 0.000 1.227 84 R CA -0.222 55.877 56.100 -0.003 0.000 1.227 84 R CB -0.375 29.915 30.300 -0.016 0.000 1.436 84 R HN 0.020 nan 8.270 nan 0.000 0.595 85 I N -1.798 118.782 120.570 0.017 0.000 3.062 85 I HA 0.463 4.634 4.170 0.003 0.000 0.217 85 I C 1.296 177.449 176.117 0.061 0.000 1.045 85 I CA 1.015 62.334 61.300 0.031 0.000 1.415 85 I CB -0.246 37.765 38.000 0.019 0.000 1.269 85 I HN 0.228 nan 8.210 nan 0.000 0.414 86 A N -1.296 121.557 122.820 0.056 0.000 2.127 86 A HA 0.257 4.578 4.320 0.003 0.000 0.175 86 A C 1.082 178.706 177.584 0.067 0.000 2.115 86 A CA 0.659 52.743 52.037 0.079 0.000 1.590 86 A CB -0.867 18.219 19.000 0.143 0.000 1.457 86 A HN 1.567 nan 8.150 nan 0.000 0.310 87 S N -2.494 113.233 115.700 0.046 0.000 4.714 87 S HA 0.192 4.664 4.470 0.003 0.000 0.036 87 S C 0.758 175.370 174.600 0.020 0.000 0.861 87 S CA 0.727 58.947 58.200 0.034 0.000 0.895 87 S CB -1.569 61.657 63.200 0.044 0.000 0.317 87 S HN 1.959 nan 8.310 nan 0.000 0.805 88 V N -1.165 118.758 119.914 0.015 0.000 0.370 88 V HA -0.130 3.991 4.120 0.003 0.000 0.089 88 V C -0.135 175.957 176.094 -0.003 0.000 2.852 88 V CA 2.112 64.415 62.300 0.005 0.000 3.865 88 V CB -2.225 29.600 31.823 0.004 0.000 1.121 88 V HN 1.925 nan 8.190 nan 0.000 1.175 89 E N -0.813 119.383 120.200 -0.008 0.000 4.938 89 E HA 0.272 4.624 4.350 0.003 0.000 0.359 89 E C -0.930 175.635 176.600 -0.058 0.000 1.114 89 E CA 0.131 56.514 56.400 -0.029 0.000 0.737 89 E CB -0.010 29.675 29.700 -0.026 0.000 1.058 89 E HN 0.474 nan 8.360 nan 0.000 0.643 90 K N 1.874 122.208 120.400 -0.110 0.000 2.166 90 K HA 0.706 5.028 4.320 0.003 0.000 0.245 90 K C -1.184 175.292 176.600 -0.206 0.000 0.967 90 K CA -0.279 55.893 56.287 -0.191 0.000 0.863 90 K CB 1.930 34.218 32.500 -0.353 0.000 1.107 90 K HN 0.363 nan 8.250 nan 0.000 0.436 91 T N 3.344 117.787 114.554 -0.185 0.000 2.815 91 T HA 0.476 4.827 4.350 0.003 0.000 0.289 91 T C -0.668 173.945 174.700 -0.144 0.000 1.000 91 T CA -0.668 61.354 62.100 -0.129 0.000 0.958 91 T CB 0.398 69.234 68.868 -0.054 0.000 0.944 91 T HN 0.287 nan 8.240 nan 0.000 0.442 92 I N 3.774 124.272 120.570 -0.121 0.000 2.339 92 I HA 0.388 4.560 4.170 0.003 0.000 0.290 92 I C 0.423 176.568 176.117 0.046 0.000 0.994 92 I CA -0.720 60.547 61.300 -0.055 0.000 1.191 92 I CB 1.390 39.376 38.000 -0.024 0.000 1.343 92 I HN 0.468 nan 8.210 nan 0.000 0.458 93 R N 6.624 127.152 120.500 0.047 0.000 2.294 93 R HA 0.698 5.040 4.340 0.003 0.000 0.319 93 R C -0.772 175.597 176.300 0.115 0.000 0.984 93 R CA -0.599 55.569 56.100 0.113 0.000 0.861 93 R CB 1.804 32.109 30.300 0.008 0.000 1.104 93 R HN 0.468 nan 8.270 nan 0.000 0.451 94 I N 1.501 122.207 120.570 0.226 0.000 2.406 94 I HA 0.331 4.502 4.170 0.003 0.000 0.290 94 I C 0.486 176.828 176.117 0.375 0.000 0.999 94 I CA -0.540 60.910 61.300 0.250 0.000 1.124 94 I CB 2.215 40.368 38.000 0.255 0.000 1.289 94 I HN 0.667 nan 8.210 nan 0.000 0.441 95 G N 5.931 114.915 108.800 0.306 0.000 2.367 95 G HA2 0.694 4.656 3.960 0.003 0.000 0.314 95 G HA3 0.694 4.656 3.960 0.003 0.000 0.314 95 G C -1.000 174.181 174.900 0.469 0.000 1.130 95 G CA -0.276 45.017 45.100 0.322 0.000 0.864 95 G HN 0.579 nan 8.290 nan 0.000 0.486 96 F N 0.345 120.404 119.950 0.181 0.000 2.685 96 F HA 0.745 5.272 4.527 0.001 0.000 0.315 96 F C -0.533 175.335 175.800 0.114 0.000 1.126 96 F CA -1.661 56.446 58.000 0.179 0.000 0.950 96 F CB 1.512 40.579 39.000 0.112 0.000 1.360 96 F HN 0.579 nan 8.300 nan 0.000 0.469 97 V N 0.152 120.109 119.914 0.072 0.000 2.532 97 V HA 0.703 4.825 4.120 0.003 0.000 0.295 97 V C 1.122 177.247 176.094 0.052 0.000 1.041 97 V CA 0.120 62.389 62.300 -0.051 0.000 0.926 97 V CB 0.794 32.649 31.823 0.053 0.000 0.992 97 V HN 1.280 nan 8.190 nan 0.000 0.457 98 G N 2.860 111.639 108.800 -0.034 0.000 2.545 98 G HA2 -0.330 3.632 3.960 0.003 0.000 0.222 98 G HA3 -0.330 3.632 3.960 0.003 0.000 0.222 98 G C 1.540 176.499 174.900 0.098 0.000 1.126 98 G CA 1.649 46.790 45.100 0.067 0.000 0.754 98 G HN 1.414 nan 8.290 nan 0.000 0.583 99 S N 0.183 115.957 115.700 0.123 0.000 2.469 99 S HA 0.093 4.565 4.470 0.003 0.000 0.238 99 S C 2.145 176.827 174.600 0.137 0.000 0.998 99 S CA 0.862 59.160 58.200 0.163 0.000 0.957 99 S CB -0.232 62.980 63.200 0.019 0.000 0.764 99 S HN 0.338 nan 8.310 nan 0.000 0.514 100 L N 0.329 121.613 121.223 0.102 0.000 2.492 100 L HA 0.206 4.548 4.340 0.003 0.000 0.223 100 L C 1.898 178.736 176.870 -0.053 0.000 1.132 100 L CA 0.309 55.182 54.840 0.055 0.000 0.850 100 L CB -0.486 41.633 42.059 0.101 0.000 0.966 100 L HN 0.317 nan 8.230 nan 0.000 0.454 101 L N -1.245 119.890 121.223 -0.148 0.000 2.450 101 L HA -0.148 4.194 4.340 0.003 0.000 0.224 101 L C 1.700 178.317 176.870 -0.421 0.000 1.149 101 L CA 1.073 55.702 54.840 -0.351 0.000 0.816 101 L CB -0.358 41.429 42.059 -0.453 0.000 0.932 101 L HN 0.182 nan 8.230 nan 0.000 0.449 102 F N -0.793 119.132 119.950 -0.043 0.000 2.746 102 F HA 0.247 4.777 4.527 0.004 0.000 0.297 102 F C 1.866 177.628 175.800 -0.063 0.000 1.113 102 F CA 0.004 57.971 58.000 -0.055 0.000 1.367 102 F CB -0.513 38.450 39.000 -0.061 0.000 1.111 102 F HN -0.063 nan 8.300 nan 0.000 0.590 103 G N 0.048 108.895 108.800 0.077 0.000 2.829 103 G HA2 0.292 4.254 3.960 0.003 0.000 0.173 103 G HA3 0.292 4.254 3.960 0.003 0.000 0.173 103 G C 0.743 175.646 174.900 0.004 0.000 1.476 103 G CA -0.421 44.699 45.100 0.033 0.000 1.072 103 G HN 0.099 nan 8.290 nan 0.000 0.577 104 L N 0.299 121.533 121.223 0.019 0.000 2.592 104 L HA 0.189 4.531 4.340 0.003 0.000 0.227 104 L C 2.373 179.220 176.870 -0.038 0.000 1.127 104 L CA -0.203 54.657 54.840 0.033 0.000 0.884 104 L CB -0.081 42.064 42.059 0.144 0.000 1.065 104 L HN 0.285 nan 8.230 nan 0.000 0.457 105 L N 1.726 122.876 121.223 -0.121 0.000 1.994 105 L HA -0.063 4.278 4.340 0.003 0.000 0.208 105 L C -0.468 176.248 176.870 -0.257 0.000 1.071 105 L CA 2.252 56.928 54.840 -0.273 0.000 0.745 105 L CB -1.329 40.496 42.059 -0.390 0.000 0.892 105 L HN 0.075 nan 8.230 nan 0.000 0.431 106 P HA -0.166 nan 4.420 nan 0.000 0.218 106 P C 1.288 178.531 177.300 -0.096 0.000 1.149 106 P CA 1.679 64.667 63.100 -0.186 0.000 0.817 106 P CB -0.200 31.392 31.700 -0.180 0.000 0.785 107 R N -0.164 120.288 120.500 -0.080 0.000 2.090 107 R HA -0.025 4.317 4.340 0.003 0.000 0.228 107 R C 2.045 178.339 176.300 -0.011 0.000 1.110 107 R CA 1.263 57.339 56.100 -0.039 0.000 0.973 107 R CB -1.482 28.784 30.300 -0.056 0.000 0.869 107 R HN 0.125 nan 8.270 nan 0.000 0.440 108 I N 1.203 121.746 120.570 -0.045 0.000 2.127 108 I HA -0.287 3.885 4.170 0.003 0.000 0.241 108 I C 2.192 178.300 176.117 -0.016 0.000 1.075 108 I CA 1.179 62.452 61.300 -0.045 0.000 1.334 108 I CB -0.301 37.633 38.000 -0.110 0.000 1.040 108 I HN 0.163 nan 8.210 nan 0.000 0.405 109 I N 0.224 120.758 120.570 -0.059 0.000 2.208 109 I HA -0.323 3.849 4.170 0.003 0.000 0.245 109 I C 2.581 178.748 176.117 0.083 0.000 1.097 109 I CA 1.883 63.189 61.300 0.010 0.000 1.363 109 I CB -1.733 36.218 38.000 -0.081 0.000 1.051 109 I HN 0.344 nan 8.210 nan 0.000 0.413 110 H N 0.741 119.793 119.070 -0.029 0.000 2.353 110 H HA -0.166 4.392 4.556 0.004 0.000 0.300 110 H C 1.984 177.304 175.328 -0.014 0.000 1.090 110 H CA 1.577 57.607 56.048 -0.030 0.000 1.327 110 H CB -0.069 29.657 29.762 -0.060 0.000 1.383 110 H HN 0.153 nan 8.280 nan 0.000 0.508 111 L N -0.474 120.774 121.223 0.042 0.000 2.217 111 L HA -0.096 4.245 4.340 0.003 0.000 0.211 111 L C 1.849 178.722 176.870 0.005 0.000 1.107 111 L CA 1.302 56.136 54.840 -0.010 0.000 0.783 111 L CB -0.854 41.202 42.059 -0.005 0.000 0.919 111 L HN 0.330 nan 8.230 nan 0.000 0.442 112 Y N 0.273 120.525 120.300 -0.080 0.000 2.200 112 Y HA -0.182 4.367 4.550 -0.001 0.000 0.290 112 Y C 2.689 178.569 175.900 -0.034 0.000 1.137 112 Y CA 1.584 59.661 58.100 -0.038 0.000 1.163 112 Y CB -0.200 38.268 38.460 0.013 0.000 0.988 112 Y HN 0.118 nan 8.280 nan 0.000 0.518 113 R N -0.164 120.270 120.500 -0.111 0.000 2.127 113 R HA -0.210 4.132 4.340 0.003 0.000 0.238 113 R C 2.239 178.408 176.300 -0.218 0.000 1.134 113 R CA 1.867 57.849 56.100 -0.197 0.000 0.975 113 R CB -0.137 30.024 30.300 -0.232 0.000 0.865 113 R HN 0.552 nan 8.270 nan 0.000 0.447 114 Q N -0.642 119.022 119.800 -0.227 0.000 2.083 114 Q HA -0.043 4.299 4.340 0.003 0.000 0.198 114 Q C 2.204 178.084 176.000 -0.200 0.000 0.969 114 Q CA 1.225 56.913 55.803 -0.191 0.000 0.838 114 Q CB -0.064 28.577 28.738 -0.163 0.000 0.900 114 Q HN 0.318 nan 8.270 nan 0.000 0.436 115 A N 1.134 123.792 122.820 -0.270 0.000 1.940 115 A HA -0.163 4.159 4.320 0.003 0.000 0.219 115 A C 0.313 177.566 177.584 -0.552 0.000 1.176 115 A CA 1.288 53.073 52.037 -0.421 0.000 0.631 115 A CB -0.498 18.186 19.000 -0.526 0.000 0.814 115 A HN 0.409 nan 8.150 nan 0.000 0.446 116 H N -1.507 117.434 119.070 -0.216 0.000 2.632 116 H HA 0.316 4.877 4.556 0.007 0.000 0.258 116 H C -2.141 173.102 175.328 -0.141 0.000 1.278 116 H CA -1.868 54.082 56.048 -0.162 0.000 1.352 116 H CB 0.992 30.642 29.762 -0.187 0.000 1.418 116 H HN 0.222 nan 8.280 nan 0.000 0.513 117 P HA -0.151 nan 4.420 nan 0.000 0.217 117 P C 1.317 178.605 177.300 -0.019 0.000 1.150 117 P CA 1.059 64.136 63.100 -0.039 0.000 0.832 117 P CB 0.470 32.148 31.700 -0.036 0.000 0.787 118 N N -1.043 117.661 118.700 0.008 0.000 2.373 118 N HA -0.008 4.734 4.740 0.003 0.000 0.181 118 N C 0.205 175.710 175.510 -0.008 0.000 1.082 118 N CA -0.149 52.903 53.050 0.003 0.000 0.885 118 N CB -0.631 37.866 38.487 0.016 0.000 0.977 118 N HN -0.062 nan 8.380 nan 0.000 0.462 119 L N 1.818 123.038 121.223 -0.004 0.000 2.462 119 L HA 0.157 4.499 4.340 0.003 0.000 0.272 119 L C 0.350 177.179 176.870 -0.067 0.000 1.166 119 L CA 0.080 54.883 54.840 -0.061 0.000 0.880 119 L CB 0.316 42.324 42.059 -0.086 0.000 1.142 119 L HN 0.067 nan 8.230 nan 0.000 0.473 120 R N 6.067 126.521 120.500 -0.076 0.000 2.220 120 R HA 0.420 4.762 4.340 0.003 0.000 0.340 120 R C -0.917 175.363 176.300 -0.034 0.000 1.076 120 R CA -0.315 55.757 56.100 -0.047 0.000 0.920 120 R CB -0.000 30.277 30.300 -0.037 0.000 1.062 120 R HN 0.764 nan 8.270 nan 0.000 0.469 121 I N 3.597 124.167 120.570 -0.000 0.000 2.385 121 I HA 0.215 4.387 4.170 0.003 0.000 0.294 121 I C -0.011 176.144 176.117 0.063 0.000 0.988 121 I CA -0.351 60.981 61.300 0.054 0.000 1.265 121 I CB 1.744 39.803 38.000 0.097 0.000 1.388 121 I HN 0.522 nan 8.210 nan 0.000 0.480 122 E N 6.791 127.060 120.200 0.115 0.000 2.235 122 E HA 0.432 4.784 4.350 0.003 0.000 0.252 122 E C -1.249 175.487 176.600 0.227 0.000 0.886 122 E CA -0.526 55.960 56.400 0.143 0.000 0.767 122 E CB 1.896 31.749 29.700 0.255 0.000 1.205 122 E HN 0.447 nan 8.360 nan 0.000 0.421 123 L N 3.590 124.869 121.223 0.092 0.000 2.292 123 L HA 0.409 4.750 4.340 0.003 0.000 0.284 123 L C -0.777 176.195 176.870 0.169 0.000 1.065 123 L CA -0.506 54.447 54.840 0.187 0.000 0.806 123 L CB 0.282 42.374 42.059 0.056 0.000 1.175 123 L HN 0.494 nan 8.230 nan 0.000 0.431 124 Y N 1.547 122.050 120.300 0.338 0.000 2.338 124 Y HA 0.226 4.780 4.550 0.008 0.000 0.333 124 Y C 0.115 176.001 175.900 -0.023 0.000 0.968 124 Y CA -0.676 57.526 58.100 0.170 0.000 1.123 124 Y CB 1.933 40.442 38.460 0.082 0.000 1.165 124 Y HN 0.505 nan 8.280 nan 0.000 0.452 125 E N 6.452 126.538 120.200 -0.191 0.000 2.194 125 E HA 0.490 4.842 4.350 0.003 0.000 0.284 125 E C -1.092 175.310 176.600 -0.330 0.000 1.035 125 E CA -0.290 55.639 56.400 -0.786 0.000 0.836 125 E CB 0.529 29.865 29.700 -0.607 0.000 1.070 125 E HN 0.778 nan 8.360 nan 0.000 0.401 126 M N 1.736 121.144 119.600 -0.320 0.000 2.490 126 M HA 0.461 4.942 4.480 0.003 0.000 0.286 126 M C -0.236 176.016 176.300 -0.080 0.000 1.185 126 M CA -1.057 54.170 55.300 -0.121 0.000 0.912 126 M CB 1.197 33.774 32.600 -0.039 0.000 1.744 126 M HN 0.334 nan 8.290 nan 0.000 0.494 127 G N 0.829 109.612 108.800 -0.030 0.000 2.606 127 G HA2 0.386 4.348 3.960 0.003 0.000 0.252 127 G HA3 0.386 4.348 3.960 0.003 0.000 0.252 127 G C 0.415 175.328 174.900 0.022 0.000 1.206 127 G CA -0.069 45.037 45.100 0.009 0.000 0.861 127 G HN 0.877 nan 8.290 nan 0.000 0.561 128 T N -0.040 114.541 114.554 0.044 0.000 2.624 128 T HA -0.211 4.141 4.350 0.003 0.000 0.268 128 T C 2.349 177.064 174.700 0.024 0.000 1.041 128 T CA 1.917 64.044 62.100 0.045 0.000 1.159 128 T CB -0.247 68.661 68.868 0.066 0.000 0.863 128 T HN 0.593 nan 8.240 nan 0.000 0.434 129 K N 0.685 121.099 120.400 0.023 0.000 2.063 129 K HA -0.088 4.234 4.320 0.003 0.000 0.208 129 K C 2.381 178.983 176.600 0.004 0.000 1.048 129 K CA 1.393 57.687 56.287 0.013 0.000 0.928 129 K CB -0.314 32.195 32.500 0.016 0.000 0.713 129 K HN 0.305 nan 8.250 nan 0.000 0.442 130 A N 0.673 123.495 122.820 0.004 0.000 1.969 130 A HA -0.156 4.165 4.320 0.003 0.000 0.218 130 A C 1.946 179.522 177.584 -0.014 0.000 1.169 130 A CA 1.235 53.269 52.037 -0.005 0.000 0.635 130 A CB -0.361 18.637 19.000 -0.004 0.000 0.810 130 A HN 0.455 nan 8.150 nan 0.000 0.445 131 Q N -0.700 119.096 119.800 -0.007 0.000 2.119 131 Q HA -0.116 4.226 4.340 0.003 0.000 0.201 131 Q C 2.114 178.101 176.000 -0.022 0.000 0.972 131 Q CA 1.800 57.596 55.803 -0.011 0.000 0.847 131 Q CB -0.366 28.377 28.738 0.009 0.000 0.903 131 Q HN 0.699 nan 8.270 nan 0.000 0.433 132 T N 1.535 116.080 114.554 -0.016 0.000 2.569 132 T HA -0.153 4.199 4.350 0.003 0.000 0.263 132 T C 1.470 176.155 174.700 -0.026 0.000 1.074 132 T CA 1.291 63.378 62.100 -0.021 0.000 1.176 132 T CB -0.247 68.612 68.868 -0.016 0.000 0.863 132 T HN 0.267 nan 8.240 nan 0.000 0.410 133 E N 1.287 121.474 120.200 -0.022 0.000 2.401 133 E HA 0.030 4.381 4.350 0.003 0.000 0.199 133 E C 2.118 178.697 176.600 -0.035 0.000 1.023 133 E CA 0.717 57.102 56.400 -0.024 0.000 0.859 133 E CB -0.331 29.358 29.700 -0.018 0.000 0.780 133 E HN 0.561 nan 8.360 nan 0.000 0.523 134 A N 0.387 123.181 122.820 -0.044 0.000 1.997 134 A HA 0.098 4.420 4.320 0.003 0.000 0.212 134 A C 2.215 179.757 177.584 -0.070 0.000 1.178 134 A CA 0.115 52.112 52.037 -0.067 0.000 0.698 134 A CB -0.225 18.725 19.000 -0.085 0.000 0.842 134 A HN 0.140 nan 8.150 nan 0.000 0.458 135 L N -0.375 120.815 121.223 -0.055 0.000 2.109 135 L HA -0.089 4.253 4.340 0.003 0.000 0.207 135 L C 2.396 179.240 176.870 -0.043 0.000 1.086 135 L CA 1.157 55.966 54.840 -0.052 0.000 0.760 135 L CB -0.207 41.824 42.059 -0.047 0.000 0.910 135 L HN 0.280 nan 8.230 nan 0.000 0.437 136 K N -0.067 120.311 120.400 -0.036 0.000 2.148 136 K HA -0.156 4.165 4.320 0.003 0.000 0.204 136 K C 1.641 178.223 176.600 -0.030 0.000 1.050 136 K CA 1.194 57.463 56.287 -0.029 0.000 0.942 136 K CB -0.012 32.474 32.500 -0.024 0.000 0.724 136 K HN 0.381 nan 8.250 nan 0.000 0.446 137 E N -0.740 119.438 120.200 -0.037 0.000 2.474 137 E HA 0.019 4.370 4.350 0.003 0.000 0.194 137 E C 0.840 177.414 176.600 -0.044 0.000 1.041 137 E CA 0.301 56.679 56.400 -0.037 0.000 0.874 137 E CB 0.559 30.236 29.700 -0.038 0.000 0.914 137 E HN 0.477 nan 8.360 nan 0.000 0.498 138 G N 1.632 110.402 108.800 -0.051 0.000 2.176 138 G HA2 -0.354 3.608 3.960 0.003 0.000 0.253 138 G HA3 -0.354 3.608 3.960 0.003 0.000 0.253 138 G C 0.993 175.844 174.900 -0.080 0.000 0.979 138 G CA 0.357 45.424 45.100 -0.055 0.000 0.641 138 G HN 0.215 nan 8.290 nan 0.000 0.530 139 R N 0.092 120.530 120.500 -0.103 0.000 2.237 139 R HA 0.230 4.572 4.340 0.003 0.000 0.219 139 R C 1.554 177.707 176.300 -0.245 0.000 1.080 139 R CA 1.521 57.522 56.100 -0.165 0.000 0.995 139 R CB -0.189 30.011 30.300 -0.167 0.000 0.875 139 R HN 0.795 nan 8.270 nan 0.000 0.462 140 I N -4.868 115.599 120.570 -0.171 0.000 3.264 140 I HA 0.342 4.514 4.170 0.003 0.000 0.315 140 I C -0.635 175.434 176.117 -0.081 0.000 1.154 140 I CA -0.924 60.292 61.300 -0.141 0.000 0.962 140 I CB 2.365 40.293 38.000 -0.120 0.000 1.265 140 I HN -0.282 nan 8.210 nan 0.000 0.463 141 D N 1.277 121.645 120.400 -0.054 0.000 2.502 141 D HA 0.406 5.047 4.640 0.003 0.000 0.232 141 D C 0.128 176.381 176.300 -0.079 0.000 1.137 141 D CA 0.314 54.282 54.000 -0.053 0.000 0.827 141 D CB 1.838 42.615 40.800 -0.038 0.000 1.141 141 D HN 0.685 nan 8.370 nan 0.000 0.517 142 A N 0.339 123.110 122.820 -0.081 0.000 2.549 142 A HA 0.696 5.018 4.320 0.003 0.000 0.297 142 A C -0.645 176.869 177.584 -0.118 0.000 1.061 142 A CA -0.502 51.433 52.037 -0.170 0.000 0.690 142 A CB 2.149 21.006 19.000 -0.238 0.000 1.287 142 A HN 0.001 nan 8.150 nan 0.000 0.402 143 G N 0.366 109.042 108.800 -0.208 0.000 2.737 143 G HA2 0.582 4.543 3.960 0.003 0.000 0.290 143 G HA3 0.582 4.543 3.960 0.003 0.000 0.290 143 G C -1.257 173.552 174.900 -0.151 0.000 1.482 143 G CA -0.345 44.711 45.100 -0.072 0.000 1.017 143 G HN 0.399 nan 8.290 nan 0.000 0.529 144 F N 2.206 122.224 119.950 0.113 0.000 2.404 144 F HA 0.632 5.163 4.527 0.006 0.000 0.358 144 F C 1.024 176.902 175.800 0.131 0.000 1.120 144 F CA 0.047 58.121 58.000 0.124 0.000 1.144 144 F CB 2.107 41.184 39.000 0.128 0.000 1.133 144 F HN 0.588 nan 8.300 nan 0.000 0.495 145 G N 2.598 111.557 108.800 0.264 0.000 2.733 145 G HA2 0.529 4.491 3.960 0.003 0.000 0.288 145 G HA3 0.529 4.491 3.960 0.003 0.000 0.288 145 G C -0.084 174.928 174.900 0.188 0.000 1.373 145 G CA -0.779 44.447 45.100 0.210 0.000 0.895 145 G HN 0.547 nan 8.290 nan 0.000 0.479 146 R N -1.192 119.399 120.500 0.151 0.000 2.476 146 R HA 0.293 4.635 4.340 0.003 0.000 0.276 146 R C -0.102 176.297 176.300 0.166 0.000 0.941 146 R CA -0.125 56.013 56.100 0.063 0.000 1.088 146 R CB 0.388 30.680 30.300 -0.012 0.000 1.216 146 R HN 0.255 nan 8.270 nan 0.000 0.533 147 L N 1.380 122.754 121.223 0.252 0.000 2.325 147 L HA 0.333 4.675 4.340 0.003 0.000 0.278 147 L C 0.061 177.052 176.870 0.203 0.000 1.023 147 L CA -0.573 54.410 54.840 0.239 0.000 0.811 147 L CB 1.672 43.821 42.059 0.150 0.000 1.249 147 L HN -0.196 nan 8.230 nan 0.000 0.431 148 K N 2.986 123.456 120.400 0.117 0.000 2.276 148 K HA 0.430 4.752 4.320 0.003 0.000 0.259 148 K C -0.788 175.753 176.600 -0.098 0.000 1.001 148 K CA 0.020 56.217 56.287 -0.150 0.000 0.927 148 K CB 0.732 33.181 32.500 -0.084 0.000 0.969 148 K HN 0.429 nan 8.250 nan 0.000 0.490 149 I N 1.099 121.574 120.570 -0.158 0.000 2.476 149 I HA 0.043 4.215 4.170 0.003 0.000 0.281 149 I C -0.208 175.859 176.117 -0.083 0.000 1.040 149 I CA -0.558 60.684 61.300 -0.096 0.000 1.094 149 I CB 1.874 39.812 38.000 -0.104 0.000 1.219 149 I HN 0.430 nan 8.210 nan 0.000 0.450 150 S N 5.102 120.772 115.700 -0.050 0.000 2.466 150 S HA 0.056 4.528 4.470 0.003 0.000 0.286 150 S C 0.745 175.323 174.600 -0.037 0.000 1.221 150 S CA -0.352 57.824 58.200 -0.039 0.000 1.091 150 S CB -0.033 63.153 63.200 -0.024 0.000 0.956 150 S HN 0.483 nan 8.310 nan 0.000 0.501 151 D N 6.568 126.944 120.400 -0.040 0.000 1.658 151 D HA 0.012 4.654 4.640 0.003 0.000 0.319 151 D C -0.921 175.364 176.300 -0.026 0.000 1.076 151 D CA 0.319 54.297 54.000 -0.036 0.000 0.860 151 D CB -1.124 39.654 40.800 -0.037 0.000 1.368 151 D HN 0.426 nan 8.370 nan 0.000 0.468 152 P HA 0.231 nan 4.420 nan 0.000 0.259 152 P C 0.560 177.849 177.300 -0.017 0.000 1.233 152 P CA 0.553 63.641 63.100 -0.020 0.000 0.827 152 P CB 0.262 31.953 31.700 -0.015 0.000 1.154 153 A N 0.275 123.085 122.820 -0.017 0.000 2.248 153 A HA 0.104 4.425 4.320 0.003 0.000 0.210 153 A C 1.034 178.607 177.584 -0.018 0.000 1.174 153 A CA 0.618 52.645 52.037 -0.016 0.000 0.750 153 A CB -0.712 18.278 19.000 -0.016 0.000 0.780 153 A HN 0.160 nan 8.150 nan 0.000 0.478 154 I N -0.388 120.169 120.570 -0.022 0.000 2.534 154 I HA 0.230 4.402 4.170 0.003 0.000 0.288 154 I C -0.484 175.618 176.117 -0.026 0.000 1.077 154 I CA -0.532 60.752 61.300 -0.026 0.000 1.051 154 I CB 2.102 40.081 38.000 -0.034 0.000 1.234 154 I HN 0.081 nan 8.210 nan 0.000 0.425 155 K N 7.468 127.859 120.400 -0.015 0.000 2.263 155 K HA 0.505 4.827 4.320 0.003 0.000 0.272 155 K C -0.510 176.086 176.600 -0.007 0.000 1.033 155 K CA -0.577 55.706 56.287 -0.006 0.000 0.884 155 K CB 1.056 33.568 32.500 0.020 0.000 1.107 155 K HN 0.702 nan 8.250 nan 0.000 0.460 156 R N 1.000 121.480 120.500 -0.033 0.000 2.711 156 R HA 0.465 4.807 4.340 0.003 0.000 0.284 156 R C -0.984 175.315 176.300 -0.001 0.000 0.968 156 R CA -0.789 55.291 56.100 -0.033 0.000 0.924 156 R CB 1.849 32.072 30.300 -0.128 0.000 1.162 156 R HN 0.444 nan 8.270 nan 0.000 0.465 157 T N 1.779 116.381 114.554 0.081 0.000 2.893 157 T HA 0.360 4.712 4.350 0.003 0.000 0.293 157 T C -1.092 173.766 174.700 0.264 0.000 1.027 157 T CA -1.026 61.141 62.100 0.113 0.000 0.988 157 T CB 1.329 70.220 68.868 0.038 0.000 1.043 157 T HN 0.538 nan 8.240 nan 0.000 0.461 158 L N 6.205 127.602 121.223 0.290 0.000 2.325 158 L HA 0.416 4.757 4.340 0.003 0.000 0.284 158 L C 0.644 177.601 176.870 0.144 0.000 1.089 158 L CA -0.061 54.964 54.840 0.308 0.000 0.836 158 L CB -0.319 41.907 42.059 0.277 0.000 1.184 158 L HN 0.871 nan 8.230 nan 0.000 0.444 159 L N 4.723 126.014 121.223 0.115 0.000 2.049 159 L HA 0.129 4.470 4.340 0.003 0.000 0.203 159 L C 1.050 178.070 176.870 0.250 0.000 1.074 159 L CA 0.839 55.773 54.840 0.156 0.000 0.749 159 L CB -0.315 41.845 42.059 0.167 0.000 0.907 159 L HN 0.788 nan 8.230 nan 0.000 0.439 160 R N -0.949 119.615 120.500 0.107 0.000 2.716 160 R HA 0.286 4.627 4.340 0.003 0.000 0.271 160 R C -1.443 174.783 176.300 -0.124 0.000 1.028 160 R CA -0.679 55.413 56.100 -0.014 0.000 0.883 160 R CB 1.015 31.225 30.300 -0.150 0.000 1.250 160 R HN -0.086 nan 8.270 nan 0.000 0.465 161 N N 0.795 119.408 118.700 -0.144 0.000 2.707 161 N HA 0.080 4.822 4.740 0.003 0.000 0.235 161 N C -1.331 174.086 175.510 -0.156 0.000 1.028 161 N CA -0.459 52.514 53.050 -0.128 0.000 0.906 161 N CB 1.617 40.064 38.487 -0.067 0.000 1.131 161 N HN 0.468 nan 8.380 nan 0.000 0.509 162 E N 2.048 122.149 120.200 -0.165 0.000 2.384 162 E HA 0.051 4.403 4.350 0.003 0.000 0.266 162 E C -0.053 176.493 176.600 -0.091 0.000 1.012 162 E CA -0.496 55.805 56.400 -0.164 0.000 0.901 162 E CB 0.622 30.231 29.700 -0.152 0.000 0.967 162 E HN 0.223 nan 8.360 nan 0.000 0.435 163 R N 3.138 123.583 120.500 -0.092 0.000 2.679 163 R HA 0.151 4.493 4.340 0.003 0.000 0.268 163 R C 0.046 176.336 176.300 -0.017 0.000 1.044 163 R CA 0.004 56.072 56.100 -0.052 0.000 1.105 163 R CB 0.076 30.340 30.300 -0.060 0.000 0.989 163 R HN 0.581 nan 8.270 nan 0.000 0.447 164 L N 2.932 124.159 121.223 0.008 0.000 2.421 164 L HA 0.422 4.764 4.340 0.003 0.000 0.263 164 L C 0.551 177.432 176.870 0.019 0.000 1.122 164 L CA -0.145 54.724 54.840 0.048 0.000 0.804 164 L CB 0.687 42.769 42.059 0.038 0.000 1.150 164 L HN 0.369 nan 8.230 nan 0.000 0.457 165 M N 1.099 120.738 119.600 0.064 0.000 2.618 165 M HA 0.407 4.889 4.480 0.003 0.000 0.281 165 M C -1.355 175.012 176.300 0.111 0.000 1.267 165 M CA -0.774 54.570 55.300 0.073 0.000 0.845 165 M CB 2.694 35.353 32.600 0.098 0.000 1.732 165 M HN 0.086 nan 8.290 nan 0.000 0.461 166 V N 1.619 121.581 119.914 0.080 0.000 2.370 166 V HA 0.590 4.712 4.120 0.003 0.000 0.283 166 V C 0.070 176.175 176.094 0.018 0.000 1.023 166 V CA -0.843 61.486 62.300 0.049 0.000 0.857 166 V CB 1.142 32.957 31.823 -0.012 0.000 0.985 166 V HN 0.900 nan 8.190 nan 0.000 0.443 167 A N 5.518 128.338 122.820 -0.000 0.000 2.409 167 A HA 0.734 5.056 4.320 0.003 0.000 0.262 167 A C -0.136 177.341 177.584 -0.178 0.000 1.113 167 A CA -0.180 51.740 52.037 -0.195 0.000 0.790 167 A CB 0.553 19.461 19.000 -0.153 0.000 1.046 167 A HN 1.541 nan 8.150 nan 0.000 0.496 168 V N 0.703 120.476 119.914 -0.236 0.000 3.087 168 V HA 0.478 4.599 4.120 0.003 0.000 0.306 168 V C -0.240 175.791 176.094 -0.104 0.000 1.187 168 V CA -0.993 61.204 62.300 -0.172 0.000 0.999 168 V CB 1.508 33.181 31.823 -0.250 0.000 1.049 168 V HN 0.982 nan 8.190 nan 0.000 0.431 169 H N 2.588 121.617 119.070 -0.068 0.000 2.764 169 H HA 0.456 5.014 4.556 0.003 0.000 0.341 169 H C 1.233 176.546 175.328 -0.025 0.000 1.072 169 H CA 0.579 56.602 56.048 -0.043 0.000 1.444 169 H CB 2.169 31.938 29.762 0.010 0.000 1.458 169 H HN 1.094 nan 8.280 nan 0.000 0.572 170 A N 3.590 126.159 122.820 -0.418 0.000 2.076 170 A HA -0.199 4.123 4.320 0.003 0.000 0.220 170 A C 2.373 179.950 177.584 -0.012 0.000 1.160 170 A CA 1.734 53.642 52.037 -0.215 0.000 0.653 170 A CB -0.575 18.230 19.000 -0.325 0.000 0.801 170 A HN 0.783 nan 8.150 nan 0.000 0.455 171 S N -1.183 114.636 115.700 0.199 0.000 2.461 171 S HA -0.073 4.399 4.470 0.003 0.000 0.228 171 S C 1.001 175.696 174.600 0.159 0.000 1.005 171 S CA 0.064 58.391 58.200 0.210 0.000 0.942 171 S CB -0.667 62.703 63.200 0.284 0.000 0.776 171 S HN 0.642 nan 8.310 nan 0.000 0.514 172 H N 3.662 122.798 119.070 0.111 0.000 3.064 172 H HA 0.095 4.653 4.556 0.003 0.000 0.329 172 H C -1.705 173.640 175.328 0.028 0.000 1.020 172 H CA -0.700 55.380 56.048 0.054 0.000 1.402 172 H CB 0.958 30.750 29.762 0.049 0.000 1.379 172 H HN 0.087 nan 8.280 nan 0.000 0.594 173 P HA -0.166 nan 4.420 nan 0.000 0.216 173 P C 1.956 179.364 177.300 0.180 0.000 1.153 173 P CA 1.085 64.228 63.100 0.072 0.000 0.858 173 P CB 0.150 31.838 31.700 -0.019 0.000 0.789 174 L N -0.828 120.617 121.223 0.370 0.000 2.137 174 L HA -0.234 4.107 4.340 0.003 0.000 0.213 174 L C 2.186 179.108 176.870 0.087 0.000 1.085 174 L CA 1.551 56.499 54.840 0.179 0.000 0.760 174 L CB -1.119 40.986 42.059 0.075 0.000 0.893 174 L HN 0.049 nan 8.230 nan 0.000 0.434 175 N N -0.442 118.315 118.700 0.096 0.000 2.588 175 N HA -0.197 4.544 4.740 0.003 0.000 0.190 175 N C 1.813 177.340 175.510 0.028 0.000 1.094 175 N CA 0.720 53.791 53.050 0.036 0.000 0.921 175 N CB 0.121 38.625 38.487 0.028 0.000 0.959 175 N HN 0.287 nan 8.380 nan 0.000 0.448 176 Q N -0.525 119.300 119.800 0.042 0.000 2.167 176 Q HA -0.015 4.327 4.340 0.003 0.000 0.202 176 Q C 0.547 176.560 176.000 0.023 0.000 0.970 176 Q CA 0.797 56.617 55.803 0.029 0.000 0.855 176 Q CB -0.088 28.669 28.738 0.032 0.000 0.911 176 Q HN 0.504 nan 8.270 nan 0.000 0.438 177 M N 0.713 120.330 119.600 0.027 0.000 2.866 177 M HA 0.088 4.570 4.480 0.003 0.000 0.231 177 M C 1.311 177.617 176.300 0.010 0.000 1.302 177 M CA 0.263 55.576 55.300 0.021 0.000 1.083 177 M CB -0.363 32.253 32.600 0.027 0.000 1.499 177 M HN 0.054 nan 8.290 nan 0.000 0.451 178 K N 1.062 121.467 120.400 0.008 0.000 2.103 178 K HA -0.110 4.212 4.320 0.003 0.000 0.204 178 K C 0.207 176.810 176.600 0.005 0.000 1.052 178 K CA 1.126 57.416 56.287 0.005 0.000 0.945 178 K CB 0.444 32.945 32.500 0.001 0.000 0.722 178 K HN 0.297 nan 8.250 nan 0.000 0.443 179 D N -0.135 120.267 120.400 0.004 0.000 2.463 179 D HA 0.038 4.680 4.640 0.003 0.000 0.224 179 D C 0.842 177.142 176.300 0.001 0.000 1.174 179 D CA 0.156 54.157 54.000 0.002 0.000 0.829 179 D CB 1.028 41.829 40.800 0.002 0.000 0.993 179 D HN 0.026 nan 8.370 nan 0.000 0.497 180 K N 0.048 120.448 120.400 -0.001 0.000 2.645 180 K HA 0.215 4.537 4.320 0.003 0.000 0.203 180 K C 0.652 177.244 176.600 -0.014 0.000 1.653 180 K CA 0.717 57.004 56.287 -0.001 0.000 1.138 180 K CB 1.720 34.226 32.500 0.011 0.000 1.515 180 K HN 0.197 nan 8.250 nan 0.000 0.592 181 G N 1.507 110.297 108.800 -0.017 0.000 2.814 181 G HA2 -0.207 3.755 3.960 0.003 0.000 0.677 181 G HA3 -0.207 3.755 3.960 0.003 0.000 0.677 181 G C -0.372 174.498 174.900 -0.050 0.000 1.429 181 G CA -0.245 44.829 45.100 -0.043 0.000 0.868 181 G HN 0.488 nan 8.290 nan 0.000 0.553 182 V N -3.204 116.659 119.914 -0.085 0.000 3.156 182 V HA 0.925 5.047 4.120 0.003 0.000 0.311 182 V C 0.116 176.091 176.094 -0.198 0.000 1.208 182 V CA -1.179 61.090 62.300 -0.050 0.000 1.063 182 V CB 1.939 33.776 31.823 0.022 0.000 1.098 182 V HN 1.165 nan 8.190 nan 0.000 0.452 183 H N -0.023 119.035 119.070 -0.021 0.000 2.573 183 H HA 0.534 5.091 4.556 0.003 0.000 0.351 183 H C 0.703 176.004 175.328 -0.045 0.000 1.163 183 H CA -0.381 55.638 56.048 -0.047 0.000 1.205 183 H CB 2.520 32.267 29.762 -0.025 0.000 1.605 183 H HN 0.575 nan 8.280 nan 0.000 0.525 184 L N 1.136 122.354 121.223 -0.009 0.000 2.089 184 L HA -0.302 4.040 4.340 0.003 0.000 0.213 184 L C 2.194 179.169 176.870 0.175 0.000 1.079 184 L CA 1.341 56.164 54.840 -0.027 0.000 0.758 184 L CB -0.426 41.463 42.059 -0.284 0.000 0.891 184 L HN 0.593 nan 8.230 nan 0.000 0.433 185 N N 0.158 118.943 118.700 0.140 0.000 2.137 185 N HA -0.226 4.516 4.740 0.003 0.000 0.190 185 N C 1.376 176.957 175.510 0.119 0.000 1.017 185 N CA 1.590 54.717 53.050 0.128 0.000 0.859 185 N CB -0.130 38.403 38.487 0.077 0.000 1.002 185 N HN 0.319 nan 8.380 nan 0.000 0.428 186 D N -0.342 120.131 120.400 0.121 0.000 2.310 186 D HA -0.077 4.564 4.640 0.003 0.000 0.212 186 D C 1.362 177.730 176.300 0.113 0.000 0.965 186 D CA 0.563 54.627 54.000 0.105 0.000 0.879 186 D CB 0.046 40.909 40.800 0.105 0.000 0.921 186 D HN 0.446 nan 8.370 nan 0.000 0.510 187 L N 0.104 121.418 121.223 0.151 0.000 2.592 187 L HA 0.105 4.447 4.340 0.003 0.000 0.227 187 L C 2.104 179.023 176.870 0.082 0.000 1.127 187 L CA -0.254 54.681 54.840 0.159 0.000 0.884 187 L CB -0.009 42.228 42.059 0.297 0.000 1.065 187 L HN -0.112 nan 8.230 nan 0.000 0.457 188 I N 1.019 121.632 120.570 0.072 0.000 2.248 188 I HA -0.318 3.854 4.170 0.003 0.000 0.248 188 I C 1.579 177.665 176.117 -0.051 0.000 1.107 188 I CA 1.869 63.160 61.300 -0.016 0.000 1.373 188 I CB -0.104 37.908 38.000 0.020 0.000 1.055 188 I HN 0.234 nan 8.210 nan 0.000 0.418 189 D N -0.117 120.279 120.400 -0.007 0.000 2.369 189 D HA 0.064 4.705 4.640 0.003 0.000 0.211 189 D C 0.544 176.846 176.300 0.003 0.000 1.077 189 D CA 0.084 54.079 54.000 -0.009 0.000 0.842 189 D CB 0.122 40.925 40.800 0.006 0.000 0.947 189 D HN 0.361 nan 8.370 nan 0.000 0.509 190 E N 0.984 121.194 120.200 0.017 0.000 2.374 190 E HA 0.145 4.497 4.350 0.003 0.000 0.260 190 E C 0.073 176.681 176.600 0.013 0.000 1.101 190 E CA -0.237 56.192 56.400 0.048 0.000 0.907 190 E CB 0.905 30.653 29.700 0.081 0.000 1.014 190 E HN -0.175 nan 8.360 nan 0.000 0.427 191 K N 1.605 122.026 120.400 0.035 0.000 2.292 191 K HA 0.294 4.615 4.320 0.003 0.000 0.290 191 K C -0.236 176.377 176.600 0.021 0.000 1.083 191 K CA 0.233 56.531 56.287 0.018 0.000 0.918 191 K CB -0.128 32.389 32.500 0.029 0.000 1.089 191 K HN 0.257 nan 8.250 nan 0.000 0.473 192 I N 4.296 124.866 120.570 -0.001 0.000 2.354 192 I HA 0.227 4.398 4.170 0.003 0.000 0.292 192 I C -0.430 175.707 176.117 0.033 0.000 0.989 192 I CA -0.839 60.470 61.300 0.016 0.000 1.188 192 I CB 1.018 39.009 38.000 -0.015 0.000 1.342 192 I HN 0.288 nan 8.210 nan 0.000 0.457 193 L N 7.555 128.822 121.223 0.074 0.000 2.270 193 L HA 0.428 4.770 4.340 0.003 0.000 0.286 193 L C -0.391 176.570 176.870 0.152 0.000 1.059 193 L CA -0.290 54.614 54.840 0.107 0.000 0.839 193 L CB 0.401 42.535 42.059 0.125 0.000 1.221 193 L HN 0.412 nan 8.230 nan 0.000 0.431 194 L N 4.373 125.656 121.223 0.099 0.000 2.326 194 L HA 0.452 4.794 4.340 0.003 0.000 0.278 194 L C -0.424 176.543 176.870 0.162 0.000 1.092 194 L CA -0.583 54.285 54.840 0.047 0.000 0.810 194 L CB 0.685 42.731 42.059 -0.021 0.000 1.153 194 L HN 0.440 nan 8.230 nan 0.000 0.439 195 Y N 2.131 122.514 120.300 0.137 0.000 2.605 195 Y HA 0.843 5.395 4.550 0.002 0.000 0.343 195 Y C -3.006 173.021 175.900 0.212 0.000 1.036 195 Y CA -2.969 55.226 58.100 0.158 0.000 1.065 195 Y CB 0.964 39.524 38.460 0.166 0.000 1.288 195 Y HN 0.262 nan 8.280 nan 0.000 0.481 196 P HA 0.276 nan 4.420 nan 0.000 0.314 196 P C -0.263 177.143 177.300 0.177 0.000 1.306 196 P CA -0.705 62.580 63.100 0.309 0.000 0.782 196 P CB 1.498 33.362 31.700 0.274 0.000 1.337 197 S N -2.667 113.114 115.700 0.136 0.000 2.561 197 S HA 0.215 4.687 4.470 0.003 0.000 0.245 197 S C 0.682 175.327 174.600 0.075 0.000 1.001 197 S CA -0.262 57.994 58.200 0.093 0.000 1.002 197 S CB -1.304 61.944 63.200 0.080 0.000 0.805 197 S HN 0.508 nan 8.310 nan 0.000 0.458 198 S N 1.403 117.152 115.700 0.081 0.000 2.632 198 S HA 0.563 5.035 4.470 0.003 0.000 0.267 198 S C -2.813 171.819 174.600 0.053 0.000 1.193 198 S CA -0.996 57.241 58.200 0.063 0.000 1.003 198 S CB -1.014 62.225 63.200 0.065 0.000 1.073 198 S HN 0.262 nan 8.310 nan 0.000 0.553 199 P HA 0.333 nan 4.420 nan 0.000 0.271 199 P C -0.894 176.432 177.300 0.044 0.000 1.216 199 P CA -0.244 62.879 63.100 0.038 0.000 0.771 199 P CB 0.261 31.979 31.700 0.030 0.000 0.864 200 K N 3.989 124.414 120.400 0.041 0.000 2.237 200 K HA 0.335 4.657 4.320 0.003 0.000 0.270 200 K C -1.789 174.836 176.600 0.042 0.000 1.015 200 K CA -1.292 55.022 56.287 0.045 0.000 0.949 200 K CB -0.255 32.268 32.500 0.038 0.000 0.976 200 K HN 0.443 nan 8.250 nan 0.000 0.472 201 P HA 0.235 nan 4.420 nan 0.000 0.279 201 P C -1.366 175.985 177.300 0.084 0.000 1.252 201 P CA -0.553 62.586 63.100 0.066 0.000 0.811 201 P CB 0.917 32.660 31.700 0.072 0.000 1.035 202 N N -0.975 117.787 118.700 0.104 0.000 3.378 202 N HA 0.134 4.876 4.740 0.003 0.000 0.294 202 N C 0.137 175.759 175.510 0.187 0.000 1.544 202 N CA -0.810 52.326 53.050 0.143 0.000 0.872 202 N CB -0.488 38.080 38.487 0.135 0.000 1.670 202 N HN 0.118 nan 8.380 nan 0.000 0.551 203 F N 0.977 120.948 119.950 0.035 0.000 2.202 203 F HA -0.124 4.405 4.527 0.002 0.000 0.301 203 F C 2.257 178.039 175.800 -0.031 0.000 1.082 203 F CA 2.148 60.144 58.000 -0.007 0.000 1.313 203 F CB -0.491 38.460 39.000 -0.081 0.000 1.024 203 F HN 0.607 nan 8.300 nan 0.000 0.495 204 S N -1.297 114.334 115.700 -0.115 0.000 2.368 204 S HA -0.213 4.258 4.470 0.003 0.000 0.225 204 S C 2.026 176.545 174.600 -0.136 0.000 1.030 204 S CA 1.651 59.736 58.200 -0.191 0.000 0.999 204 S CB -1.338 61.823 63.200 -0.064 0.000 0.844 204 S HN 0.420 nan 8.310 nan 0.000 0.459 205 T N 1.326 115.856 114.554 -0.039 0.000 2.653 205 T HA -0.220 4.132 4.350 0.003 0.000 0.268 205 T C 1.684 176.368 174.700 -0.025 0.000 1.035 205 T CA 2.100 64.197 62.100 -0.005 0.000 1.154 205 T CB -0.839 68.058 68.868 0.049 0.000 0.862 205 T HN 0.756 nan 8.240 nan 0.000 0.441 206 H N 0.781 119.777 119.070 -0.123 0.000 2.321 206 H HA -0.035 4.523 4.556 0.003 0.000 0.300 206 H C 2.095 177.306 175.328 -0.195 0.000 1.087 206 H CA 1.608 57.583 56.048 -0.122 0.000 1.319 206 H CB -0.595 29.122 29.762 -0.076 0.000 1.379 206 H HN 0.135 nan 8.280 nan 0.000 0.501 207 V N 0.312 120.003 119.914 -0.372 0.000 2.332 207 V HA -0.290 3.832 4.120 0.003 0.000 0.248 207 V C 2.465 178.520 176.094 -0.064 0.000 1.055 207 V CA 1.805 63.915 62.300 -0.318 0.000 1.038 207 V CB -0.517 31.082 31.823 -0.374 0.000 0.651 207 V HN 0.468 nan 8.190 nan 0.000 0.450 208 M N 0.156 119.728 119.600 -0.047 0.000 2.213 208 M HA -0.114 4.368 4.480 0.003 0.000 0.263 208 M C 1.977 178.293 176.300 0.025 0.000 1.062 208 M CA 1.461 56.780 55.300 0.032 0.000 1.105 208 M CB -1.627 30.966 32.600 -0.012 0.000 1.385 208 M HN 0.411 nan 8.290 nan 0.000 0.417 209 N N 0.636 119.296 118.700 -0.066 0.000 2.080 209 N HA -0.072 4.670 4.740 0.003 0.000 0.189 209 N C 1.662 177.118 175.510 -0.090 0.000 1.036 209 N CA 1.102 54.101 53.050 -0.084 0.000 0.846 209 N CB -0.388 38.019 38.487 -0.133 0.000 1.015 209 N HN 0.188 nan 8.380 nan 0.000 0.423 210 I N 0.510 120.948 120.570 -0.221 0.000 2.194 210 I HA -0.226 3.946 4.170 0.003 0.000 0.246 210 I C 1.855 177.959 176.117 -0.022 0.000 1.093 210 I CA 0.988 62.182 61.300 -0.177 0.000 1.355 210 I CB -1.268 36.523 38.000 -0.349 0.000 1.046 210 I HN -0.003 nan 8.210 nan 0.000 0.413 211 F N 0.737 120.666 119.950 -0.034 0.000 2.171 211 F HA -0.170 4.359 4.527 0.003 0.000 0.300 211 F C 2.935 178.768 175.800 0.055 0.000 1.090 211 F CA 1.634 59.637 58.000 0.005 0.000 1.293 211 F CB -0.722 38.254 39.000 -0.041 0.000 1.013 211 F HN -0.002 nan 8.300 nan 0.000 0.486 212 S N -0.342 115.473 115.700 0.193 0.000 2.355 212 S HA -0.182 4.290 4.470 0.003 0.000 0.222 212 S C 1.871 176.504 174.600 0.056 0.000 1.031 212 S CA 1.391 59.652 58.200 0.101 0.000 0.993 212 S CB -0.414 62.814 63.200 0.046 0.000 0.859 212 S HN 0.262 nan 8.310 nan 0.000 0.453 213 D N 0.433 120.844 120.400 0.018 0.000 2.220 213 D HA -0.137 4.505 4.640 0.003 0.000 0.198 213 D C 0.937 177.077 176.300 -0.266 0.000 1.001 213 D CA 1.340 55.260 54.000 -0.134 0.000 0.875 213 D CB -0.313 40.358 40.800 -0.215 0.000 0.921 213 D HN 0.603 nan 8.370 nan 0.000 0.454 214 H N -1.830 117.245 119.070 0.009 0.000 2.520 214 H HA 0.394 4.952 4.556 0.003 0.000 0.284 214 H C 1.306 176.661 175.328 0.045 0.000 1.037 214 H CA 0.419 56.481 56.048 0.022 0.000 1.168 214 H CB 0.665 30.433 29.762 0.011 0.000 1.497 214 H HN 0.099 nan 8.280 nan 0.000 0.547 215 G N 0.869 109.733 108.800 0.107 0.000 2.160 215 G HA2 -0.269 3.693 3.960 0.003 0.000 0.251 215 G HA3 -0.269 3.693 3.960 0.003 0.000 0.251 215 G C -0.249 174.710 174.900 0.099 0.000 1.008 215 G CA 0.098 45.245 45.100 0.078 0.000 0.724 215 G HN 0.317 nan 8.290 nan 0.000 0.514 216 L N -0.465 120.850 121.223 0.153 0.000 2.362 216 L HA 0.702 5.043 4.340 0.003 0.000 0.275 216 L C 0.062 176.979 176.870 0.079 0.000 0.998 216 L CA -0.737 54.188 54.840 0.143 0.000 0.820 216 L CB 2.234 44.462 42.059 0.281 0.000 1.270 216 L HN 0.218 nan 8.230 nan 0.000 0.415 217 E N 4.234 124.422 120.200 -0.020 0.000 2.518 217 E HA 0.377 4.729 4.350 0.003 0.000 0.240 217 E C -2.425 174.078 176.600 -0.161 0.000 0.996 217 E CA -1.660 54.689 56.400 -0.084 0.000 0.768 217 E CB 1.308 30.984 29.700 -0.040 0.000 1.329 217 E HN 0.319 nan 8.360 nan 0.000 0.408 218 P HA -0.022 nan 4.420 nan 0.000 0.266 218 P C 0.386 177.574 177.300 -0.186 0.000 1.193 218 P CA 0.177 63.088 63.100 -0.314 0.000 0.770 218 P CB 0.979 32.355 31.700 -0.540 0.000 0.836 219 T N -1.794 112.681 114.554 -0.132 0.000 2.999 219 T HA 0.114 4.465 4.350 0.003 0.000 0.247 219 T C 0.522 175.178 174.700 -0.073 0.000 1.012 219 T CA -0.017 62.031 62.100 -0.086 0.000 1.048 219 T CB -0.068 68.763 68.868 -0.060 0.000 1.020 219 T HN 0.183 nan 8.240 nan 0.000 0.478 220 K N 2.977 123.332 120.400 -0.074 0.000 2.155 220 K HA 0.425 4.747 4.320 0.003 0.000 0.240 220 K C -0.384 176.183 176.600 -0.055 0.000 1.193 220 K CA -0.185 56.071 56.287 -0.051 0.000 1.104 220 K CB -0.557 31.921 32.500 -0.037 0.000 1.558 220 K HN 0.641 nan 8.250 nan 0.000 0.313 221 I N -1.262 119.278 120.570 -0.049 0.000 2.545 221 I HA 0.463 4.635 4.170 0.003 0.000 0.292 221 I C -0.996 175.113 176.117 -0.013 0.000 1.040 221 I CA -1.113 60.163 61.300 -0.040 0.000 1.068 221 I CB 1.923 39.884 38.000 -0.064 0.000 1.251 221 I HN 0.049 nan 8.210 nan 0.000 0.424 222 N N 3.894 122.597 118.700 0.006 0.000 2.314 222 N HA 0.304 5.046 4.740 0.003 0.000 0.294 222 N C -1.344 174.191 175.510 0.041 0.000 1.029 222 N CA -0.530 52.533 53.050 0.023 0.000 0.845 222 N CB 2.573 41.078 38.487 0.031 0.000 1.321 222 N HN 0.732 nan 8.380 nan 0.000 0.481 223 E N 1.526 121.752 120.200 0.043 0.000 2.167 223 E HA 0.341 4.693 4.350 0.003 0.000 0.284 223 E C -0.406 176.244 176.600 0.085 0.000 1.016 223 E CA -0.710 55.729 56.400 0.066 0.000 0.817 223 E CB 0.786 30.517 29.700 0.051 0.000 1.080 223 E HN 0.434 nan 8.360 nan 0.000 0.397 224 V N 1.786 121.775 119.914 0.126 0.000 2.994 224 V HA 0.446 4.567 4.120 0.003 0.000 0.318 224 V C 1.253 177.431 176.094 0.140 0.000 1.085 224 V CA -0.731 61.640 62.300 0.119 0.000 0.998 224 V CB 1.886 33.775 31.823 0.110 0.000 1.063 224 V HN 0.808 nan 8.190 nan 0.000 0.447 225 R N 0.244 120.804 120.500 0.100 0.000 2.080 225 R HA 0.025 4.367 4.340 0.003 0.000 0.236 225 R C 0.998 177.368 176.300 0.116 0.000 1.137 225 R CA 2.337 58.494 56.100 0.094 0.000 0.943 225 R CB 0.133 30.471 30.300 0.062 0.000 0.846 225 R HN 0.956 nan 8.270 nan 0.000 0.431 226 E N -2.994 117.252 120.200 0.077 0.000 2.315 226 E HA 0.015 4.367 4.350 0.003 0.000 0.256 226 E C 0.161 176.614 176.600 -0.245 0.000 1.148 226 E CA -0.129 56.285 56.400 0.023 0.000 0.898 226 E CB 0.936 30.666 29.700 0.050 0.000 1.708 226 E HN -0.100 nan 8.360 nan 0.000 0.473 227 V N 1.637 121.250 119.914 -0.502 0.000 2.324 227 V HA -0.284 3.838 4.120 0.003 0.000 0.250 227 V C 2.153 178.021 176.094 -0.376 0.000 1.060 227 V CA 2.831 64.625 62.300 -0.842 0.000 1.042 227 V CB -0.486 30.983 31.823 -0.590 0.000 0.650 227 V HN 0.647 nan 8.190 nan 0.000 0.450 228 Q N -0.707 118.993 119.800 -0.167 0.000 2.079 228 Q HA -0.218 4.124 4.340 0.003 0.000 0.200 228 Q C 2.198 178.162 176.000 -0.060 0.000 0.974 228 Q CA 2.117 57.873 55.803 -0.078 0.000 0.840 228 Q CB -0.925 27.809 28.738 -0.007 0.000 0.898 228 Q HN 0.540 nan 8.270 nan 0.000 0.430 229 L N 1.776 122.969 121.223 -0.050 0.000 1.970 229 L HA -0.189 4.152 4.340 0.003 0.000 0.212 229 L C 2.826 179.689 176.870 -0.012 0.000 1.071 229 L CA 2.339 57.171 54.840 -0.014 0.000 0.751 229 L CB -1.080 40.985 42.059 0.010 0.000 0.889 229 L HN 0.346 nan 8.230 nan 0.000 0.432 230 A N -0.615 122.184 122.820 -0.035 0.000 1.892 230 A HA -0.230 4.092 4.320 0.003 0.000 0.218 230 A C 2.261 179.848 177.584 0.005 0.000 1.188 230 A CA 2.189 54.240 52.037 0.023 0.000 0.631 230 A CB -0.958 18.082 19.000 0.067 0.000 0.822 230 A HN 0.418 nan 8.150 nan 0.000 0.447 231 L N -1.079 120.115 121.223 -0.049 0.000 2.005 231 L HA -0.089 4.253 4.340 0.003 0.000 0.207 231 L C 2.938 179.797 176.870 -0.019 0.000 1.072 231 L CA 1.144 55.958 54.840 -0.044 0.000 0.744 231 L CB -1.422 40.599 42.059 -0.064 0.000 0.895 231 L HN 0.501 nan 8.230 nan 0.000 0.433 232 G N 0.991 109.785 108.800 -0.010 0.000 2.599 232 G HA2 -0.301 3.661 3.960 0.003 0.000 0.219 232 G HA3 -0.301 3.661 3.960 0.003 0.000 0.219 232 G C 1.611 176.527 174.900 0.027 0.000 1.193 232 G CA 1.180 46.287 45.100 0.013 0.000 0.778 232 G HN 0.254 nan 8.290 nan 0.000 0.589 233 L N 0.077 121.315 121.223 0.026 0.000 2.083 233 L HA -0.104 4.237 4.340 0.003 0.000 0.209 233 L C 3.053 179.948 176.870 0.041 0.000 1.083 233 L CA 0.527 55.387 54.840 0.034 0.000 0.752 233 L CB -0.645 41.436 42.059 0.036 0.000 0.899 233 L HN 0.125 nan 8.230 nan 0.000 0.433 234 V N 0.352 120.288 119.914 0.036 0.000 2.287 234 V HA -0.341 3.780 4.120 0.003 0.000 0.248 234 V C 2.817 178.966 176.094 0.092 0.000 1.053 234 V CA 1.979 64.305 62.300 0.042 0.000 1.027 234 V CB -0.966 30.855 31.823 -0.003 0.000 0.646 234 V HN 0.506 nan 8.190 nan 0.000 0.447 235 A N 0.093 122.962 122.820 0.082 0.000 1.902 235 A HA -0.094 4.227 4.320 0.003 0.000 0.217 235 A C 2.234 179.932 177.584 0.189 0.000 1.181 235 A CA 1.828 53.962 52.037 0.162 0.000 0.623 235 A CB -0.794 18.262 19.000 0.094 0.000 0.818 235 A HN 0.654 nan 8.150 nan 0.000 0.443 236 A N -1.163 121.714 122.820 0.095 0.000 2.263 236 A HA 0.369 4.691 4.320 0.003 0.000 0.205 236 A C 1.718 179.309 177.584 0.011 0.000 1.226 236 A CA 1.203 53.273 52.037 0.056 0.000 0.810 236 A CB -1.523 17.501 19.000 0.039 0.000 0.784 236 A HN 2.002 nan 8.150 nan 0.000 0.486 237 G N -0.867 107.930 108.800 -0.005 0.000 2.198 237 G HA2 -0.253 3.709 3.960 0.003 0.000 0.260 237 G HA3 -0.253 3.709 3.960 0.003 0.000 0.260 237 G C 0.547 175.430 174.900 -0.029 0.000 1.025 237 G CA 0.566 45.611 45.100 -0.092 0.000 0.769 237 G HN 0.494 nan 8.290 nan 0.000 0.507 238 E N -0.488 119.718 120.200 0.010 0.000 2.400 238 E HA 0.343 4.695 4.350 0.003 0.000 0.195 238 E C 1.548 178.167 176.600 0.032 0.000 1.012 238 E CA 1.307 57.719 56.400 0.019 0.000 0.875 238 E CB 0.621 30.336 29.700 0.025 0.000 0.859 238 E HN 1.201 nan 8.360 nan 0.000 0.498 239 G N 0.665 109.493 108.800 0.047 0.000 2.360 239 G HA2 0.264 4.225 3.960 0.003 0.000 0.276 239 G HA3 0.264 4.225 3.960 0.003 0.000 0.276 239 G C -1.197 173.736 174.900 0.055 0.000 1.256 239 G CA -0.314 44.822 45.100 0.059 0.000 0.890 239 G HN 0.098 nan 8.290 nan 0.000 0.486 240 I N -2.586 118.006 120.570 0.037 0.000 3.170 240 I HA 0.944 5.115 4.170 0.003 0.000 0.312 240 I C -0.274 175.871 176.117 0.047 0.000 1.085 240 I CA -1.110 60.189 61.300 -0.002 0.000 0.999 240 I CB 2.238 40.197 38.000 -0.069 0.000 1.233 240 I HN 0.718 nan 8.210 nan 0.000 0.467 241 S N 1.789 117.525 115.700 0.059 0.000 2.537 241 S HA 0.664 5.136 4.470 0.003 0.000 0.270 241 S C -1.335 173.365 174.600 0.167 0.000 1.142 241 S CA -0.542 57.743 58.200 0.142 0.000 0.870 241 S CB 1.515 64.839 63.200 0.206 0.000 1.112 241 S HN 0.536 nan 8.310 nan 0.000 0.466 242 L N 3.878 125.216 121.223 0.192 0.000 2.264 242 L HA 0.662 5.004 4.340 0.003 0.000 0.289 242 L C -0.143 176.955 176.870 0.379 0.000 1.044 242 L CA -0.272 54.683 54.840 0.192 0.000 0.807 242 L CB 1.391 43.495 42.059 0.075 0.000 1.192 242 L HN 0.495 nan 8.230 nan 0.000 0.425 243 V N 1.880 122.013 119.914 0.364 0.000 3.001 243 V HA 0.794 4.916 4.120 0.003 0.000 0.314 243 V C -2.742 173.483 176.094 0.220 0.000 1.099 243 V CA -2.650 59.880 62.300 0.384 0.000 0.989 243 V CB 1.960 33.973 31.823 0.317 0.000 1.040 243 V HN 0.433 nan 8.190 nan 0.000 0.434 244 P HA 0.378 nan 4.420 nan 0.000 0.274 244 P C 0.718 177.970 177.300 -0.081 0.000 1.237 244 P CA 0.303 63.378 63.100 -0.042 0.000 0.793 244 P CB 1.111 32.707 31.700 -0.173 0.000 0.977 245 A N 2.024 124.789 122.820 -0.093 0.000 1.917 245 A HA -0.225 4.097 4.320 0.003 0.000 0.219 245 A C 2.048 179.515 177.584 -0.195 0.000 1.182 245 A CA 2.598 54.550 52.037 -0.140 0.000 0.633 245 A CB -1.942 16.990 19.000 -0.113 0.000 0.819 245 A HN 0.628 nan 8.150 nan 0.000 0.448 246 S N -1.274 114.342 115.700 -0.140 0.000 2.474 246 S HA -0.108 4.364 4.470 0.003 0.000 0.235 246 S C 1.583 176.075 174.600 -0.180 0.000 0.997 246 S CA 1.554 59.692 58.200 -0.104 0.000 0.949 246 S CB -1.061 62.133 63.200 -0.010 0.000 0.766 246 S HN 0.496 nan 8.310 nan 0.000 0.517 247 T N 2.628 117.007 114.554 -0.293 0.000 2.897 247 T HA -0.108 4.244 4.350 0.003 0.000 0.271 247 T C 1.561 175.955 174.700 -0.509 0.000 1.084 247 T CA 1.332 63.143 62.100 -0.481 0.000 1.123 247 T CB -0.426 68.269 68.868 -0.288 0.000 0.865 247 T HN 0.600 nan 8.240 nan 0.000 0.496 248 Q N 0.617 120.034 119.800 -0.640 0.000 2.561 248 Q HA -0.010 4.332 4.340 0.003 0.000 0.217 248 Q C 2.332 178.169 176.000 -0.273 0.000 0.980 248 Q CA 0.412 55.795 55.803 -0.700 0.000 0.927 248 Q CB -0.158 28.173 28.738 -0.677 0.000 0.980 248 Q HN 0.399 nan 8.270 nan 0.000 0.525 249 S N 0.599 116.177 115.700 -0.203 0.000 2.400 249 S HA -0.083 4.388 4.470 0.003 0.000 0.232 249 S C 0.835 175.413 174.600 -0.037 0.000 1.025 249 S CA 0.715 58.882 58.200 -0.056 0.000 0.993 249 S CB 0.016 63.275 63.200 0.098 0.000 0.808 249 S HN 0.314 nan 8.310 nan 0.000 0.478 250 I N 2.378 122.879 120.570 -0.114 0.000 2.312 250 I HA 0.182 4.354 4.170 0.003 0.000 0.291 250 I C -0.159 175.994 176.117 0.060 0.000 1.031 250 I CA -0.201 61.078 61.300 -0.036 0.000 1.293 250 I CB 0.656 38.588 38.000 -0.113 0.000 1.403 250 I HN 0.072 nan 8.210 nan 0.000 0.484 251 Q N 7.573 127.412 119.800 0.064 0.000 2.330 251 Q HA 0.648 4.990 4.340 0.003 0.000 0.269 251 Q C -1.013 175.023 176.000 0.060 0.000 1.022 251 Q CA -0.617 55.238 55.803 0.087 0.000 0.796 251 Q CB 3.203 31.983 28.738 0.070 0.000 1.271 251 Q HN 0.590 nan 8.270 nan 0.000 0.450 252 L N 1.754 122.999 121.223 0.037 0.000 2.370 252 L HA 0.506 4.848 4.340 0.003 0.000 0.266 252 L C -0.165 176.728 176.870 0.038 0.000 1.002 252 L CA -1.157 53.709 54.840 0.045 0.000 0.818 252 L CB 1.557 43.629 42.059 0.022 0.000 1.325 252 L HN 0.515 nan 8.230 nan 0.000 0.418 253 F N 3.200 123.133 119.950 -0.029 0.000 2.602 253 F HA 0.014 4.543 4.527 0.003 0.000 0.385 253 F C 1.075 176.823 175.800 -0.086 0.000 1.063 253 F CA 0.647 58.622 58.000 -0.042 0.000 1.233 253 F CB 0.068 39.057 39.000 -0.020 0.000 1.067 253 F HN 0.676 nan 8.300 nan 0.000 0.564 254 N N 2.166 120.340 118.700 -0.877 0.000 2.863 254 N HA -0.253 4.489 4.740 0.003 0.000 0.245 254 N C -0.746 174.431 175.510 -0.555 0.000 1.001 254 N CA 1.071 53.655 53.050 -0.777 0.000 0.901 254 N CB -1.488 36.536 38.487 -0.771 0.000 1.124 254 N HN 0.486 nan 8.380 nan 0.000 0.582 255 L N 0.294 121.311 121.223 -0.344 0.000 2.326 255 L HA 0.666 5.008 4.340 0.003 0.000 0.278 255 L C 0.280 176.961 176.870 -0.314 0.000 1.092 255 L CA 0.045 54.699 54.840 -0.309 0.000 0.810 255 L CB 1.552 43.459 42.059 -0.254 0.000 1.153 255 L HN 0.083 nan 8.230 nan 0.000 0.439 256 S N 3.111 118.598 115.700 -0.355 0.000 2.546 256 S HA 0.621 5.093 4.470 0.003 0.000 0.274 256 S C -1.552 172.843 174.600 -0.341 0.000 1.121 256 S CA -0.438 57.607 58.200 -0.258 0.000 0.887 256 S CB 0.694 63.800 63.200 -0.158 0.000 1.094 256 S HN 0.387 nan 8.310 nan 0.000 0.474 257 Y N 1.944 122.207 120.300 -0.062 0.000 2.331 257 Y HA 0.523 5.074 4.550 0.003 0.000 0.338 257 Y C 0.022 175.894 175.900 -0.047 0.000 0.992 257 Y CA -0.724 57.345 58.100 -0.051 0.000 1.121 257 Y CB 1.494 39.925 38.460 -0.048 0.000 1.184 257 Y HN 0.338 nan 8.280 nan 0.000 0.469 258 V N 6.185 126.143 119.914 0.073 0.000 2.394 258 V HA 0.373 4.494 4.120 0.003 0.000 0.282 258 V C -2.152 173.958 176.094 0.027 0.000 1.031 258 V CA -2.294 60.022 62.300 0.028 0.000 0.881 258 V CB 1.213 33.028 31.823 -0.014 0.000 0.982 258 V HN 0.567 nan 8.190 nan 0.000 0.451 259 P HA 0.301 nan 4.420 nan 0.000 0.274 259 P C -0.778 176.486 177.300 -0.060 0.000 1.231 259 P CA -0.277 62.810 63.100 -0.021 0.000 0.790 259 P CB 1.037 32.719 31.700 -0.029 0.000 0.951 260 L N 2.150 123.322 121.223 -0.085 0.000 2.343 260 L HA 0.312 4.654 4.340 0.003 0.000 0.275 260 L C 1.781 178.532 176.870 -0.199 0.000 1.056 260 L CA -0.639 54.112 54.840 -0.149 0.000 0.804 260 L CB 0.952 42.918 42.059 -0.155 0.000 1.203 260 L HN 0.298 nan 8.230 nan 0.000 0.440 261 L N 0.189 121.201 121.223 -0.352 0.000 2.408 261 L HA 0.092 4.434 4.340 0.003 0.000 0.215 261 L C -0.013 176.676 176.870 -0.301 0.000 1.081 261 L CA -0.030 54.570 54.840 -0.401 0.000 0.840 261 L CB 0.006 41.655 42.059 -0.685 0.000 1.002 261 L HN 0.669 nan 8.230 nan 0.000 0.468 262 D N 1.336 121.562 120.400 -0.290 0.000 2.583 262 D HA -0.057 4.584 4.640 0.003 0.000 0.232 262 D C -1.610 174.665 176.300 -0.041 0.000 1.128 262 D CA -0.523 53.426 54.000 -0.086 0.000 0.859 262 D CB 0.338 41.030 40.800 -0.181 0.000 1.169 262 D HN -0.015 nan 8.370 nan 0.000 0.481 263 P HA -0.098 nan 4.420 nan 0.000 0.217 263 P C 0.137 177.463 177.300 0.044 0.000 1.150 263 P CA 0.951 64.072 63.100 0.034 0.000 0.832 263 P CB 0.281 32.013 31.700 0.054 0.000 0.787 264 D N -1.078 119.383 120.400 0.101 0.000 2.358 264 D HA 0.151 4.793 4.640 0.003 0.000 0.224 264 D C 0.524 176.869 176.300 0.075 0.000 1.123 264 D CA 0.001 54.069 54.000 0.113 0.000 0.833 264 D CB -0.362 40.532 40.800 0.157 0.000 0.946 264 D HN 0.036 nan 8.370 nan 0.000 0.505 265 A N 1.486 124.286 122.820 -0.033 0.000 3.052 265 A HA 0.357 4.679 4.320 0.003 0.000 0.266 265 A C 0.532 178.099 177.584 -0.028 0.000 1.855 265 A CA -0.148 51.821 52.037 -0.114 0.000 1.473 265 A CB -1.512 17.373 19.000 -0.192 0.000 1.038 265 A HN 0.380 nan 8.150 nan 0.000 0.619 266 I N -2.733 117.865 120.570 0.047 0.000 2.934 266 I HA 0.773 4.945 4.170 0.003 0.000 0.306 266 I C -0.303 175.942 176.117 0.213 0.000 1.110 266 I CA -0.701 60.648 61.300 0.082 0.000 1.019 266 I CB 2.598 40.626 38.000 0.046 0.000 1.227 266 I HN -0.010 nan 8.210 nan 0.000 0.434 267 T N 4.133 118.755 114.554 0.114 0.000 2.892 267 T HA 0.623 4.974 4.350 0.003 0.000 0.311 267 T C -2.761 171.868 174.700 -0.119 0.000 1.033 267 T CA -1.811 60.305 62.100 0.026 0.000 0.991 267 T CB 0.979 69.906 68.868 0.099 0.000 0.981 267 T HN 0.516 nan 8.240 nan 0.000 0.457 268 P HA 0.482 nan 4.420 nan 0.000 0.274 268 P C -0.755 176.254 177.300 -0.485 0.000 1.231 268 P CA -0.454 62.429 63.100 -0.361 0.000 0.790 268 P CB 0.697 32.117 31.700 -0.466 0.000 0.951 269 I N 2.678 122.965 120.570 -0.471 0.000 2.418 269 I HA 0.337 4.509 4.170 0.003 0.000 0.287 269 I C -0.726 175.213 176.117 -0.298 0.000 1.008 269 I CA -0.694 60.434 61.300 -0.288 0.000 1.104 269 I CB 0.962 38.939 38.000 -0.038 0.000 1.264 269 I HN 0.258 nan 8.210 nan 0.000 0.438 270 Y N 6.111 126.470 120.300 0.100 0.000 2.364 270 Y HA 0.532 5.084 4.550 0.003 0.000 0.340 270 Y C -0.014 175.889 175.900 0.006 0.000 0.975 270 Y CA -0.934 57.201 58.100 0.059 0.000 1.089 270 Y CB 1.702 40.180 38.460 0.030 0.000 1.192 270 Y HN 0.423 nan 8.280 nan 0.000 0.454 271 I N 2.865 123.482 120.570 0.078 0.000 2.472 271 I HA 0.707 4.879 4.170 0.003 0.000 0.290 271 I C -0.528 175.524 176.117 -0.109 0.000 1.016 271 I CA -0.334 60.806 61.300 -0.268 0.000 1.348 271 I CB 0.609 38.409 38.000 -0.332 0.000 1.417 271 I HN 0.793 nan 8.210 nan 0.000 0.521 272 A N 7.693 130.404 122.820 -0.182 0.000 2.356 272 A HA 0.705 5.027 4.320 0.003 0.000 0.310 272 A C -0.900 176.615 177.584 -0.115 0.000 1.075 272 A CA -0.460 51.522 52.037 -0.092 0.000 0.746 272 A CB 1.409 20.372 19.000 -0.061 0.000 1.221 272 A HN 0.708 nan 8.150 nan 0.000 0.443 273 V N 0.184 120.061 119.914 -0.061 0.000 3.126 273 V HA 0.696 4.818 4.120 0.003 0.000 0.314 273 V C 0.031 176.108 176.094 -0.028 0.000 1.138 273 V CA -1.411 60.852 62.300 -0.060 0.000 1.034 273 V CB 1.382 33.175 31.823 -0.050 0.000 1.075 273 V HN 0.935 nan 8.190 nan 0.000 0.442 274 R N 1.638 122.123 120.500 -0.026 0.000 2.640 274 R HA 0.057 4.399 4.340 0.003 0.000 0.270 274 R C 1.383 177.684 176.300 0.002 0.000 1.024 274 R CA 0.608 56.700 56.100 -0.014 0.000 1.085 274 R CB 0.022 30.314 30.300 -0.013 0.000 0.963 274 R HN 0.945 nan 8.270 nan 0.000 0.426 275 N N 2.360 121.060 118.700 -0.001 0.000 2.036 275 N HA -0.203 4.539 4.740 0.003 0.000 0.199 275 N C 0.502 176.022 175.510 0.016 0.000 1.036 275 N CA 1.890 54.944 53.050 0.006 0.000 0.870 275 N CB 0.091 38.578 38.487 -0.001 0.000 1.055 275 N HN 0.442 nan 8.380 nan 0.000 0.436 276 M N 1.222 120.830 119.600 0.013 0.000 3.376 276 M HA 0.159 4.641 4.480 0.003 0.000 0.218 276 M C -0.328 175.988 176.300 0.027 0.000 1.295 276 M CA 0.012 55.322 55.300 0.018 0.000 1.386 276 M CB -0.909 31.697 32.600 0.011 0.000 1.205 276 M HN 0.125 nan 8.290 nan 0.000 0.496 277 E N 2.510 122.734 120.200 0.040 0.000 2.130 277 E HA 0.142 4.494 4.350 0.003 0.000 0.284 277 E C 0.290 176.937 176.600 0.079 0.000 1.018 277 E CA 0.103 56.533 56.400 0.050 0.000 0.817 277 E CB 0.570 30.294 29.700 0.040 0.000 1.078 277 E HN 0.502 nan 8.360 nan 0.000 0.396 278 E N 2.505 122.747 120.200 0.070 0.000 3.029 278 E HA 0.156 4.508 4.350 0.003 0.000 0.196 278 E C -0.383 176.267 176.600 0.084 0.000 0.973 278 E CA -0.413 56.035 56.400 0.081 0.000 1.242 278 E CB 0.499 30.227 29.700 0.046 0.000 1.056 278 E HN 0.244 nan 8.360 nan 0.000 0.469 279 S N 0.706 116.465 115.700 0.098 0.000 2.549 279 S HA 0.028 4.500 4.470 0.003 0.000 0.286 279 S C 1.141 175.830 174.600 0.148 0.000 1.314 279 S CA 0.185 58.460 58.200 0.126 0.000 1.062 279 S CB 0.990 64.282 63.200 0.153 0.000 0.865 279 S HN 0.313 nan 8.310 nan 0.000 0.498 280 T N 5.070 119.678 114.554 0.090 0.000 2.833 280 T HA -0.109 4.243 4.350 0.003 0.000 0.269 280 T C 1.092 175.830 174.700 0.064 0.000 1.054 280 T CA 1.679 63.816 62.100 0.063 0.000 1.135 280 T CB -0.463 68.340 68.868 -0.110 0.000 0.869 280 T HN 0.753 nan 8.240 nan 0.000 0.466 281 Y N 1.035 121.407 120.300 0.120 0.000 2.181 281 Y HA -0.055 4.492 4.550 -0.006 0.000 0.288 281 Y C 2.407 178.404 175.900 0.163 0.000 1.146 281 Y CA 0.484 58.653 58.100 0.115 0.000 1.164 281 Y CB -0.432 38.022 38.460 -0.010 0.000 0.982 281 Y HN 0.165 nan 8.280 nan 0.000 0.515 282 I N -1.145 119.540 120.570 0.192 0.000 2.233 282 I HA -0.303 3.868 4.170 0.003 0.000 0.243 282 I C 2.291 178.349 176.117 -0.097 0.000 1.093 282 I CA 1.450 62.719 61.300 -0.052 0.000 1.380 282 I CB -1.525 36.409 38.000 -0.110 0.000 1.067 282 I HN 0.263 nan 8.210 nan 0.000 0.413 283 Y N 1.846 122.168 120.300 0.036 0.000 2.114 283 Y HA -0.328 4.222 4.550 0.000 0.000 0.282 283 Y C 3.009 179.010 175.900 0.168 0.000 1.165 283 Y CA 2.129 60.333 58.100 0.173 0.000 1.148 283 Y CB -0.614 37.931 38.460 0.143 0.000 0.972 283 Y HN 0.104 nan 8.280 nan 0.000 0.504 284 S N -0.234 115.434 115.700 -0.054 0.000 2.359 284 S HA -0.201 4.271 4.470 0.003 0.000 0.224 284 S C 2.061 176.673 174.600 0.019 0.000 1.035 284 S CA 1.413 59.607 58.200 -0.010 0.000 1.018 284 S CB -0.863 62.579 63.200 0.404 0.000 0.876 284 S HN 0.497 nan 8.310 nan 0.000 0.448 285 L N 0.870 122.064 121.223 -0.049 0.000 1.990 285 L HA -0.081 4.261 4.340 0.003 0.000 0.213 285 L C 2.032 178.794 176.870 -0.179 0.000 1.072 285 L CA 2.037 56.658 54.840 -0.365 0.000 0.755 285 L CB -1.246 40.493 42.059 -0.533 0.000 0.889 285 L HN 0.374 nan 8.230 nan 0.000 0.432 286 Y N 0.368 120.573 120.300 -0.159 0.000 2.114 286 Y HA -0.260 4.291 4.550 0.002 0.000 0.282 286 Y C 2.686 178.474 175.900 -0.187 0.000 1.165 286 Y CA 1.728 59.737 58.100 -0.152 0.000 1.148 286 Y CB -0.681 37.709 38.460 -0.117 0.000 0.972 286 Y HN 0.290 nan 8.280 nan 0.000 0.504 287 E N -0.806 119.325 120.200 -0.115 0.000 2.150 287 E HA -0.110 4.242 4.350 0.003 0.000 0.193 287 E C 2.179 178.749 176.600 -0.050 0.000 0.985 287 E CA 1.462 57.781 56.400 -0.136 0.000 0.814 287 E CB -0.705 28.824 29.700 -0.285 0.000 0.752 287 E HN 0.482 nan 8.360 nan 0.000 0.466 288 T N 1.535 116.067 114.554 -0.036 0.000 2.746 288 T HA -0.089 4.262 4.350 0.003 0.000 0.267 288 T C 2.171 176.869 174.700 -0.003 0.000 1.039 288 T CA 1.038 63.139 62.100 0.002 0.000 1.142 288 T CB -0.237 68.647 68.868 0.027 0.000 0.866 288 T HN 0.110 nan 8.240 nan 0.000 0.444 289 I N 0.896 121.440 120.570 -0.043 0.000 2.127 289 I HA -0.204 3.968 4.170 0.003 0.000 0.241 289 I C 2.846 178.887 176.117 -0.126 0.000 1.075 289 I CA 1.446 62.670 61.300 -0.127 0.000 1.334 289 I CB -0.383 37.492 38.000 -0.208 0.000 1.040 289 I HN 0.088 nan 8.210 nan 0.000 0.405 290 R N 0.237 120.691 120.500 -0.077 0.000 2.091 290 R HA -0.234 4.108 4.340 0.003 0.000 0.238 290 R C 2.377 178.747 176.300 0.118 0.000 1.136 290 R CA 1.570 57.683 56.100 0.022 0.000 0.959 290 R CB -0.404 29.904 30.300 0.013 0.000 0.856 290 R HN 0.449 nan 8.270 nan 0.000 0.437 291 Q N 0.166 120.025 119.800 0.099 0.000 2.030 291 Q HA -0.188 4.154 4.340 0.003 0.000 0.204 291 Q C 1.993 178.142 176.000 0.248 0.000 0.986 291 Q CA 1.356 57.255 55.803 0.160 0.000 0.843 291 Q CB 0.091 28.890 28.738 0.103 0.000 0.904 291 Q HN 0.246 nan 8.270 nan 0.000 0.420 292 I N -0.274 120.407 120.570 0.185 0.000 2.202 292 I HA -0.252 3.919 4.170 0.003 0.000 0.242 292 I C 2.110 178.439 176.117 0.354 0.000 1.091 292 I CA 1.374 62.803 61.300 0.214 0.000 1.368 292 I CB -1.351 36.745 38.000 0.161 0.000 1.058 292 I HN 0.275 nan 8.210 nan 0.000 0.410 293 Y N 1.407 121.796 120.300 0.147 0.000 2.165 293 Y HA -0.205 4.348 4.550 0.005 0.000 0.286 293 Y C 2.714 178.675 175.900 0.101 0.000 1.155 293 Y CA 1.063 59.277 58.100 0.191 0.000 1.164 293 Y CB -1.245 37.339 38.460 0.207 0.000 0.978 293 Y HN 0.152 nan 8.280 nan 0.000 0.513 294 A N -0.879 122.098 122.820 0.261 0.000 1.883 294 A HA -0.260 4.062 4.320 0.003 0.000 0.217 294 A C 2.073 179.676 177.584 0.032 0.000 1.186 294 A CA 1.730 53.837 52.037 0.117 0.000 0.624 294 A CB -1.437 17.622 19.000 0.099 0.000 0.822 294 A HN 0.488 nan 8.150 nan 0.000 0.444 295 Y N 0.242 120.532 120.300 -0.017 0.000 2.151 295 Y HA -0.175 4.377 4.550 0.003 0.000 0.284 295 Y C 2.128 177.933 175.900 -0.158 0.000 1.166 295 Y CA 1.935 59.997 58.100 -0.063 0.000 1.163 295 Y CB 0.156 38.598 38.460 -0.031 0.000 0.974 295 Y HN 0.295 nan 8.280 nan 0.000 0.511 296 E N -0.936 119.196 120.200 -0.114 0.000 2.465 296 E HA 0.131 4.482 4.350 0.003 0.000 0.191 296 E C 1.609 177.722 176.600 -0.811 0.000 1.053 296 E CA 0.695 56.804 56.400 -0.485 0.000 0.869 296 E CB 0.004 29.319 29.700 -0.642 0.000 0.977 296 E HN 0.515 nan 8.360 nan 0.000 0.483 297 G N 1.185 109.720 108.800 -0.442 0.000 2.162 297 G HA2 -0.282 3.680 3.960 0.003 0.000 0.260 297 G HA3 -0.282 3.680 3.960 0.003 0.000 0.260 297 G C 0.110 174.898 174.900 -0.188 0.000 0.976 297 G CA 0.174 45.094 45.100 -0.300 0.000 0.655 297 G HN 0.145 nan 8.290 nan 0.000 0.533 298 F N 1.141 121.062 119.950 -0.047 0.000 2.362 298 F HA 0.611 5.140 4.527 0.002 0.000 0.311 298 F C 1.356 177.177 175.800 0.036 0.000 1.161 298 F CA -0.467 57.485 58.000 -0.079 0.000 1.085 298 F CB 0.066 38.880 39.000 -0.311 0.000 1.311 298 F HN -0.056 nan 8.300 nan 0.000 0.524 299 T N 0.670 115.395 114.554 0.286 0.000 2.869 299 T HA 0.226 4.578 4.350 0.003 0.000 0.295 299 T C -0.259 174.614 174.700 0.289 0.000 0.987 299 T CA -0.610 61.621 62.100 0.218 0.000 1.109 299 T CB 0.305 69.260 68.868 0.143 0.000 0.932 299 T HN 0.349 nan 8.240 nan 0.000 0.518 300 E N 3.399 123.716 120.200 0.196 0.000 2.283 300 E HA 0.351 4.702 4.350 0.003 0.000 0.278 300 E C -2.103 174.547 176.600 0.083 0.000 1.027 300 E CA -1.674 54.812 56.400 0.142 0.000 0.843 300 E CB 0.737 30.495 29.700 0.097 0.000 1.062 300 E HN 0.403 nan 8.360 nan 0.000 0.401 301 P HA 0.339 nan 4.420 nan 0.000 0.289 301 P C -2.727 174.549 177.300 -0.039 0.000 1.293 301 P CA -2.354 60.749 63.100 0.005 0.000 0.897 301 P CB 0.512 32.210 31.700 -0.004 0.000 1.166 302 P HA 0.268 nan 4.420 nan 0.000 0.268 302 P C -1.501 175.723 177.300 -0.126 0.000 1.541 302 P CA -0.055 63.010 63.100 -0.058 0.000 1.093 302 P CB -0.062 31.620 31.700 -0.031 0.000 1.551 303 N N 0.000 118.567 118.700 -0.222 0.000 1.763 303 N HA 0.000 4.742 4.740 0.003 0.000 0.220 303 N CA 0.000 52.761 53.050 -0.481 0.000 0.885 303 N CB 0.000 37.890 38.487 -0.995 0.000 1.341 303 N HN 0.000 nan 8.380 nan 0.000 0.667