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 3k1m_1_B 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 DPAIKHTLLR NERLMVAVHA SHPLNQMKDK GVHLNDLIDE KILLYPSSPK DATA SEQUENCE PNFSTHVMNI FSDHGLEPTK INEVREVQLA LGLVAAGEGI SLVPASTQSI DATA SEQUENCE QLFNLSYVPL LDPDAITPIY IAVRNMEEST YIYSLYETIR QIYAYEGFTE DATA SEQUENCE PPNWL 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 0.000 176.354 176.300 0.089 0.000 1.140 1 M CA 0.000 55.247 55.300 -0.088 0.000 0.988 1 M CB 0.000 32.516 32.600 -0.141 0.000 1.302 2 E N 0.689 121.079 120.200 0.316 0.000 2.299 2 E HA 0.542 4.894 4.350 0.002 0.000 0.260 2 E C 0.281 176.976 176.600 0.158 0.000 0.944 2 E CA -0.711 55.810 56.400 0.203 0.000 0.815 2 E CB 2.131 31.904 29.700 0.122 0.000 1.252 2 E HN 0.860 nan 8.360 nan 0.000 0.418 3 L N 0.506 121.767 121.223 0.063 0.000 2.083 3 L HA -0.139 4.202 4.340 0.002 0.000 0.209 3 L C 2.621 179.497 176.870 0.009 0.000 1.083 3 L CA 1.156 56.023 54.840 0.046 0.000 0.752 3 L CB -0.374 41.700 42.059 0.025 0.000 0.899 3 L HN 0.505 nan 8.230 nan 0.000 0.433 4 R N -0.097 120.341 120.500 -0.104 0.000 2.134 4 R HA -0.260 4.082 4.340 0.002 0.000 0.248 4 R C 2.242 178.286 176.300 -0.427 0.000 1.143 4 R CA 2.287 58.187 56.100 -0.333 0.000 0.957 4 R CB -0.376 29.614 30.300 -0.517 0.000 0.867 4 R HN 0.422 nan 8.270 nan 0.000 0.441 5 H N -0.001 118.959 119.070 -0.183 0.000 2.319 5 H HA -0.136 4.421 4.556 0.002 0.000 0.299 5 H C 2.101 177.518 175.328 0.148 0.000 1.092 5 H CA 2.093 58.114 56.048 -0.045 0.000 1.302 5 H CB -0.156 29.607 29.762 0.001 0.000 1.373 5 H HN 0.184 nan 8.280 nan 0.000 0.497 6 L N 0.083 121.472 121.223 0.278 0.000 2.046 6 L HA -0.164 4.177 4.340 0.002 0.000 0.208 6 L C 2.478 179.532 176.870 0.307 0.000 1.077 6 L CA 1.295 56.323 54.840 0.312 0.000 0.747 6 L CB -0.370 41.798 42.059 0.181 0.000 0.896 6 L HN 0.257 nan 8.230 nan 0.000 0.432 7 R N -1.096 119.540 120.500 0.226 0.000 2.096 7 R HA -0.171 4.170 4.340 0.002 0.000 0.235 7 R C 2.314 178.831 176.300 0.362 0.000 1.127 7 R CA 1.320 57.566 56.100 0.244 0.000 0.968 7 R CB -0.368 30.061 30.300 0.214 0.000 0.861 7 R HN 0.254 nan 8.270 nan 0.000 0.440 8 Y N -0.319 120.064 120.300 0.139 0.000 2.200 8 Y HA -0.182 4.369 4.550 0.002 0.000 0.290 8 Y C 2.046 178.050 175.900 0.172 0.000 1.137 8 Y CA 0.404 58.584 58.100 0.133 0.000 1.163 8 Y CB -0.784 37.758 38.460 0.136 0.000 0.988 8 Y HN 0.002 nan 8.280 nan 0.000 0.518 9 F N -0.091 120.029 119.950 0.282 0.000 2.084 9 F HA -0.158 4.371 4.527 0.002 0.000 0.296 9 F C 2.221 178.132 175.800 0.184 0.000 1.111 9 F CA 1.178 59.308 58.000 0.218 0.000 1.224 9 F CB -0.857 38.317 39.000 0.290 0.000 0.991 9 F HN -0.202 nan 8.300 nan 0.000 0.471 10 V N 0.981 120.959 119.914 0.107 0.000 2.324 10 V HA -0.366 3.755 4.120 0.002 0.000 0.250 10 V C 2.802 178.884 176.094 -0.020 0.000 1.060 10 V CA 2.015 64.349 62.300 0.058 0.000 1.042 10 V CB -1.685 30.219 31.823 0.134 0.000 0.650 10 V HN 0.537 nan 8.190 nan 0.000 0.450 11 A N -0.489 122.328 122.820 -0.006 0.000 1.902 11 A HA -0.163 4.159 4.320 0.002 0.000 0.217 11 A C 2.372 179.861 177.584 -0.158 0.000 1.181 11 A CA 2.126 54.128 52.037 -0.059 0.000 0.623 11 A CB -0.651 18.324 19.000 -0.043 0.000 0.818 11 A HN 0.357 nan 8.150 nan 0.000 0.443 12 V N -0.370 119.404 119.914 -0.233 0.000 2.358 12 V HA -0.204 3.917 4.120 0.002 0.000 0.246 12 V C 2.567 178.425 176.094 -0.393 0.000 1.047 12 V CA 1.846 63.907 62.300 -0.398 0.000 1.035 12 V CB -0.694 30.757 31.823 -0.619 0.000 0.658 12 V HN 0.374 nan 8.190 nan 0.000 0.452 13 V N -0.025 119.619 119.914 -0.450 0.000 2.343 13 V HA -0.271 3.850 4.120 0.002 0.000 0.247 13 V C 2.379 178.245 176.094 -0.379 0.000 1.051 13 V CA 2.151 64.154 62.300 -0.495 0.000 1.036 13 V CB -0.636 30.716 31.823 -0.785 0.000 0.654 13 V HN 0.608 nan 8.190 nan 0.000 0.451 14 E N -0.494 119.543 120.200 -0.272 0.000 2.107 14 E HA -0.146 4.205 4.350 0.002 0.000 0.191 14 E C 2.220 178.741 176.600 -0.132 0.000 0.982 14 E CA 0.873 57.173 56.400 -0.167 0.000 0.809 14 E CB -0.027 29.642 29.700 -0.051 0.000 0.756 14 E HN 0.518 nan 8.360 nan 0.000 0.459 15 E N 0.350 120.467 120.200 -0.138 0.000 2.299 15 E HA -0.058 4.294 4.350 0.002 0.000 0.193 15 E C 0.250 176.781 176.600 -0.116 0.000 0.998 15 E CA 0.260 56.594 56.400 -0.110 0.000 0.851 15 E CB 0.178 29.817 29.700 -0.103 0.000 0.795 15 E HN 0.231 nan 8.360 nan 0.000 0.492 16 Q N -0.137 119.568 119.800 -0.159 0.000 2.494 16 Q HA -0.167 4.174 4.340 0.002 0.000 0.266 16 Q C -0.423 175.513 176.000 -0.107 0.000 1.053 16 Q CA 0.904 56.624 55.803 -0.139 0.000 1.029 16 Q CB -1.766 26.916 28.738 -0.093 0.000 1.423 16 Q HN 0.073 nan 8.270 nan 0.000 0.516 17 S N -1.975 113.638 115.700 -0.145 0.000 2.543 17 S HA 0.539 5.011 4.470 0.002 0.000 0.273 17 S C -0.103 174.426 174.600 -0.119 0.000 1.152 17 S CA -0.753 57.408 58.200 -0.064 0.000 0.910 17 S CB 0.788 63.980 63.200 -0.013 0.000 1.105 17 S HN 0.208 nan 8.310 nan 0.000 0.465 18 F N 2.138 122.080 119.950 -0.013 0.000 2.259 18 F HA 0.012 4.540 4.527 0.002 0.000 0.298 18 F C 2.628 178.413 175.800 -0.026 0.000 1.088 18 F CA 1.465 59.457 58.000 -0.013 0.000 1.358 18 F CB -0.250 38.752 39.000 0.003 0.000 1.040 18 F HN 0.570 nan 8.300 nan 0.000 0.505 19 T N -0.251 114.392 114.554 0.148 0.000 2.770 19 T HA -0.136 4.215 4.350 0.002 0.000 0.263 19 T C 1.944 176.656 174.700 0.020 0.000 1.039 19 T CA 1.157 63.298 62.100 0.069 0.000 1.142 19 T CB -0.144 68.757 68.868 0.055 0.000 0.868 19 T HN 0.148 nan 8.240 nan 0.000 0.435 20 K N 1.148 121.549 120.400 0.001 0.000 2.097 20 K HA 0.055 4.376 4.320 0.002 0.000 0.206 20 K C 2.610 179.184 176.600 -0.043 0.000 1.049 20 K CA 1.145 57.418 56.287 -0.023 0.000 0.933 20 K CB -0.228 32.254 32.500 -0.030 0.000 0.717 20 K HN 0.254 nan 8.250 nan 0.000 0.442 21 A N 1.489 124.270 122.820 -0.065 0.000 1.930 21 A HA -0.067 4.254 4.320 0.002 0.000 0.217 21 A C 2.364 179.893 177.584 -0.091 0.000 1.175 21 A CA 1.651 53.633 52.037 -0.092 0.000 0.627 21 A CB -0.591 18.322 19.000 -0.145 0.000 0.815 21 A HN 0.316 nan 8.150 nan 0.000 0.443 22 A N 0.205 122.989 122.820 -0.060 0.000 1.902 22 A HA -0.199 4.122 4.320 0.002 0.000 0.217 22 A C 1.693 179.243 177.584 -0.057 0.000 1.181 22 A CA 2.043 54.041 52.037 -0.065 0.000 0.623 22 A CB -0.685 18.308 19.000 -0.012 0.000 0.818 22 A HN 0.469 nan 8.150 nan 0.000 0.443 23 D N -1.169 119.210 120.400 -0.036 0.000 2.269 23 D HA -0.049 4.593 4.640 0.002 0.000 0.208 23 D C 1.895 178.175 176.300 -0.033 0.000 0.963 23 D CA 1.075 55.058 54.000 -0.028 0.000 0.864 23 D CB 0.022 40.811 40.800 -0.017 0.000 0.936 23 D HN 0.533 nan 8.370 nan 0.000 0.505 24 K N 0.056 120.430 120.400 -0.043 0.000 2.186 24 K HA 0.069 4.390 4.320 0.002 0.000 0.202 24 K C 1.474 178.048 176.600 -0.044 0.000 1.052 24 K CA 0.453 56.716 56.287 -0.040 0.000 0.965 24 K CB 0.174 32.649 32.500 -0.043 0.000 0.746 24 K HN 0.145 nan 8.250 nan 0.000 0.457 25 L N 0.176 121.355 121.223 -0.073 0.000 2.558 25 L HA 0.026 4.367 4.340 0.002 0.000 0.225 25 L C 0.331 177.165 176.870 -0.060 0.000 1.128 25 L CA -0.211 54.577 54.840 -0.086 0.000 0.868 25 L CB 0.026 41.961 42.059 -0.208 0.000 1.006 25 L HN 0.248 nan 8.230 nan 0.000 0.454 26 C N 1.053 120.324 119.300 -0.049 0.000 4.454 26 C HA -0.153 4.308 4.460 0.002 0.000 0.301 26 C C 0.686 175.658 174.990 -0.030 0.000 1.366 26 C CA 0.110 59.111 59.018 -0.029 0.000 2.016 26 C CB -3.288 24.445 27.740 -0.011 0.000 1.253 26 C HN 0.572 nan 8.230 nan 0.000 0.770 27 I N -2.652 117.884 120.570 -0.056 0.000 3.108 27 I HA 0.925 5.096 4.170 0.002 0.000 0.312 27 I C 0.313 176.409 176.117 -0.035 0.000 1.095 27 I CA -0.748 60.523 61.300 -0.048 0.000 1.000 27 I CB 1.711 39.654 38.000 -0.095 0.000 1.229 27 I HN 0.180 nan 8.210 nan 0.000 0.454 28 A N 2.134 124.947 122.820 -0.011 0.000 2.351 28 A HA 0.305 4.626 4.320 0.002 0.000 0.257 28 A C 0.776 178.364 177.584 0.006 0.000 1.087 28 A CA -0.160 51.877 52.037 0.001 0.000 0.798 28 A CB 0.695 19.701 19.000 0.011 0.000 1.033 28 A HN 0.885 nan 8.150 nan 0.000 0.488 29 Q N 0.884 120.695 119.800 0.018 0.000 2.061 29 Q HA -0.113 4.228 4.340 0.002 0.000 0.204 29 Q C -0.849 175.174 176.000 0.039 0.000 0.984 29 Q CA 2.864 58.690 55.803 0.040 0.000 0.846 29 Q CB -1.191 27.567 28.738 0.034 0.000 0.902 29 Q HN 0.695 nan 8.270 nan 0.000 0.421 30 P HA -0.132 nan 4.420 nan 0.000 0.213 30 P C -1.542 175.792 177.300 0.055 0.000 1.170 30 P CA 1.837 64.949 63.100 0.019 0.000 0.902 30 P CB -1.025 30.683 31.700 0.013 0.000 0.789 31 P HA -0.152 nan 4.420 nan 0.000 0.216 31 P C 1.661 179.078 177.300 0.196 0.000 1.150 31 P CA 0.869 64.041 63.100 0.121 0.000 0.837 31 P CB -0.501 31.271 31.700 0.121 0.000 0.786 32 L N -0.403 120.910 121.223 0.149 0.000 2.012 32 L HA -0.162 4.180 4.340 0.002 0.000 0.210 32 L C 2.383 179.444 176.870 0.318 0.000 1.073 32 L CA 2.287 57.235 54.840 0.180 0.000 0.748 32 L CB -1.588 40.502 42.059 0.052 0.000 0.891 32 L HN -0.076 nan 8.230 nan 0.000 0.431 33 S N -1.201 114.641 115.700 0.237 0.000 2.436 33 S HA -0.070 4.401 4.470 0.002 0.000 0.228 33 S C 2.098 176.788 174.600 0.150 0.000 1.014 33 S CA 0.571 58.883 58.200 0.186 0.000 0.950 33 S CB -0.208 62.911 63.200 -0.135 0.000 0.784 33 S HN 0.537 nan 8.310 nan 0.000 0.504 34 R N 0.366 120.943 120.500 0.129 0.000 2.073 34 R HA 0.041 4.382 4.340 0.002 0.000 0.229 34 R C 2.602 178.998 176.300 0.160 0.000 1.120 34 R CA 1.204 57.372 56.100 0.113 0.000 0.967 34 R CB -0.308 30.044 30.300 0.087 0.000 0.862 34 R HN 0.441 nan 8.270 nan 0.000 0.436 35 Q N 0.463 120.394 119.800 0.217 0.000 2.084 35 Q HA -0.105 4.236 4.340 0.002 0.000 0.202 35 Q C 2.190 178.386 176.000 0.327 0.000 0.978 35 Q CA 1.072 57.020 55.803 0.241 0.000 0.844 35 Q CB -0.044 28.792 28.738 0.163 0.000 0.898 35 Q HN 0.296 nan 8.270 nan 0.000 0.426 36 I N 0.902 121.672 120.570 0.334 0.000 2.226 36 I HA -0.259 3.912 4.170 0.002 0.000 0.245 36 I C 2.462 178.690 176.117 0.185 0.000 1.100 36 I CA 1.277 62.763 61.300 0.311 0.000 1.374 36 I CB -1.324 36.921 38.000 0.408 0.000 1.057 36 I HN 0.323 nan 8.210 nan 0.000 0.413 37 Q N 0.907 120.804 119.800 0.161 0.000 2.061 37 Q HA -0.232 4.110 4.340 0.002 0.000 0.204 37 Q C 2.030 178.056 176.000 0.044 0.000 0.984 37 Q CA 1.727 57.581 55.803 0.085 0.000 0.846 37 Q CB 0.050 28.828 28.738 0.067 0.000 0.902 37 Q HN 0.477 nan 8.270 nan 0.000 0.421 38 N N 0.648 119.391 118.700 0.071 0.000 2.104 38 N HA -0.187 4.555 4.740 0.002 0.000 0.190 38 N C 1.756 177.215 175.510 -0.085 0.000 1.024 38 N CA 1.029 54.094 53.050 0.025 0.000 0.853 38 N CB -0.471 38.078 38.487 0.103 0.000 1.008 38 N HN 0.230 nan 8.380 nan 0.000 0.424 39 L N 1.838 123.003 121.223 -0.097 0.000 1.989 39 L HA -0.140 4.201 4.340 0.002 0.000 0.211 39 L C 1.938 178.676 176.870 -0.219 0.000 1.071 39 L CA 1.782 56.483 54.840 -0.232 0.000 0.749 39 L CB -0.682 41.297 42.059 -0.133 0.000 0.890 39 L HN 0.151 nan 8.230 nan 0.000 0.431 40 E N -0.531 119.579 120.200 -0.151 0.000 2.085 40 E HA -0.256 4.096 4.350 0.002 0.000 0.194 40 E C 2.064 178.589 176.600 -0.125 0.000 0.994 40 E CA 1.696 58.002 56.400 -0.156 0.000 0.801 40 E CB -0.133 29.523 29.700 -0.074 0.000 0.743 40 E HN 0.647 nan 8.360 nan 0.000 0.453 41 E N 0.389 120.538 120.200 -0.086 0.000 2.208 41 E HA -0.162 4.189 4.350 0.002 0.000 0.193 41 E C 2.005 178.552 176.600 -0.088 0.000 0.988 41 E CA 0.498 56.856 56.400 -0.070 0.000 0.828 41 E CB 0.074 29.749 29.700 -0.042 0.000 0.763 41 E HN 0.244 nan 8.360 nan 0.000 0.478 42 E N 0.764 120.893 120.200 -0.118 0.000 2.072 42 E HA -0.134 4.218 4.350 0.002 0.000 0.190 42 E C 1.948 178.469 176.600 -0.131 0.000 0.982 42 E CA 0.607 56.932 56.400 -0.126 0.000 0.803 42 E CB 0.152 29.750 29.700 -0.169 0.000 0.755 42 E HN 0.230 nan 8.360 nan 0.000 0.453 43 L N -0.795 120.324 121.223 -0.174 0.000 2.341 43 L HA 0.123 4.465 4.340 0.002 0.000 0.214 43 L C 1.682 178.467 176.870 -0.142 0.000 1.115 43 L CA 0.608 55.339 54.840 -0.182 0.000 0.820 43 L CB -0.051 41.824 42.059 -0.306 0.000 0.944 43 L HN 0.418 nan 8.230 nan 0.000 0.452 44 G N 1.172 109.897 108.800 -0.125 0.000 2.162 44 G HA2 -0.252 3.709 3.960 0.002 0.000 0.260 44 G HA3 -0.252 3.709 3.960 0.002 0.000 0.260 44 G C 0.261 175.107 174.900 -0.090 0.000 0.976 44 G CA 0.487 45.532 45.100 -0.091 0.000 0.655 44 G HN 0.323 nan 8.290 nan 0.000 0.533 45 I N -1.859 118.636 120.570 -0.124 0.000 2.740 45 I HA 0.719 4.890 4.170 0.002 0.000 0.303 45 I C -0.255 175.799 176.117 -0.106 0.000 1.044 45 I CA -1.589 59.647 61.300 -0.106 0.000 1.064 45 I CB 1.673 39.606 38.000 -0.111 0.000 1.249 45 I HN 0.118 nan 8.210 nan 0.000 0.433 46 Q N 3.781 123.549 119.800 -0.052 0.000 2.296 46 Q HA 0.310 4.651 4.340 0.002 0.000 0.263 46 Q C -0.328 175.671 176.000 -0.002 0.000 1.026 46 Q CA -0.143 55.649 55.803 -0.017 0.000 0.912 46 Q CB 1.061 29.808 28.738 0.014 0.000 1.198 46 Q HN 0.847 nan 8.270 nan 0.000 0.407 47 L N 3.844 125.067 121.223 -0.001 0.000 2.408 47 L HA 0.215 4.556 4.340 0.002 0.000 0.215 47 L C 0.146 177.178 176.870 0.270 0.000 1.081 47 L CA 0.299 55.176 54.840 0.063 0.000 0.840 47 L CB 0.332 42.263 42.059 -0.213 0.000 1.002 47 L HN 0.517 nan 8.230 nan 0.000 0.468 48 L N -0.173 121.191 121.223 0.235 0.000 2.365 48 L HA 0.325 4.666 4.340 0.002 0.000 0.273 48 L C -0.357 176.615 176.870 0.170 0.000 1.000 48 L CA -0.551 54.435 54.840 0.245 0.000 0.819 48 L CB 2.316 44.558 42.059 0.306 0.000 1.284 48 L HN -0.171 nan 8.230 nan 0.000 0.418 49 E N 2.883 123.166 120.200 0.140 0.000 1.979 49 E HA 0.139 4.491 4.350 0.002 0.000 0.285 49 E C -0.440 176.233 176.600 0.122 0.000 1.188 49 E CA -0.187 56.277 56.400 0.106 0.000 1.214 49 E CB -0.041 29.706 29.700 0.078 0.000 1.210 49 E HN 0.265 nan 8.360 nan 0.000 0.477 50 R N 0.269 120.856 120.500 0.145 0.000 2.694 50 R HA 0.403 4.745 4.340 0.002 0.000 0.268 50 R C 1.238 177.592 176.300 0.089 0.000 1.061 50 R CA 0.714 56.910 56.100 0.158 0.000 1.133 50 R CB 0.636 31.016 30.300 0.133 0.000 1.020 50 R HN 0.598 nan 8.270 nan 0.000 0.475 51 G N 0.415 109.262 108.800 0.078 0.000 2.345 51 G HA2 -0.299 3.662 3.960 0.002 0.000 0.218 51 G HA3 -0.299 3.662 3.960 0.002 0.000 0.218 51 G C 0.190 175.119 174.900 0.049 0.000 1.058 51 G CA 0.132 45.259 45.100 0.045 0.000 0.632 51 G HN 0.629 nan 8.290 nan 0.000 0.508 52 S N 1.873 117.609 115.700 0.060 0.000 2.499 52 S HA 0.662 5.133 4.470 0.002 0.000 0.279 52 S C 0.284 174.919 174.600 0.057 0.000 1.219 52 S CA -0.486 57.743 58.200 0.049 0.000 1.062 52 S CB 0.403 63.628 63.200 0.041 0.000 0.978 52 S HN 0.468 nan 8.310 nan 0.000 0.489 53 R N 4.580 125.105 120.500 0.043 0.000 2.387 53 R HA 0.468 4.809 4.340 0.002 0.000 0.314 53 R C -2.325 173.988 176.300 0.022 0.000 0.958 53 R CA -1.771 54.353 56.100 0.040 0.000 0.846 53 R CB 0.210 30.534 30.300 0.039 0.000 1.147 53 R HN 0.572 nan 8.270 nan 0.000 0.447 54 P HA 0.135 nan 4.420 nan 0.000 0.272 54 P C -0.251 177.057 177.300 0.013 0.000 1.240 54 P CA -0.523 62.581 63.100 0.008 0.000 0.791 54 P CB 0.632 32.324 31.700 -0.013 0.000 0.978 55 V N 2.198 122.116 119.914 0.006 0.000 2.470 55 V HA 0.122 4.244 4.120 0.002 0.000 0.276 55 V C 0.950 177.023 176.094 -0.035 0.000 1.040 55 V CA 0.165 62.471 62.300 0.011 0.000 1.008 55 V CB -0.324 31.488 31.823 -0.019 0.000 0.990 55 V HN 0.698 nan 8.190 nan 0.000 0.477 56 K N 2.711 123.112 120.400 0.001 0.000 2.400 56 K HA 0.763 5.084 4.320 0.002 0.000 0.246 56 K C -0.237 176.387 176.600 0.041 0.000 0.995 56 K CA -0.774 55.509 56.287 -0.008 0.000 0.840 56 K CB 1.937 34.436 32.500 -0.001 0.000 1.293 56 K HN 0.533 nan 8.250 nan 0.000 0.445 57 T N -1.286 113.305 114.554 0.062 0.000 2.874 57 T HA 0.226 4.577 4.350 0.002 0.000 0.281 57 T C 0.614 175.402 174.700 0.146 0.000 0.994 57 T CA -0.558 61.635 62.100 0.155 0.000 1.015 57 T CB 0.900 69.912 68.868 0.240 0.000 1.028 57 T HN 0.716 nan 8.240 nan 0.000 0.523 58 T N -0.726 113.931 114.554 0.171 0.000 2.726 58 T HA 0.284 4.635 4.350 0.002 0.000 0.294 58 T C -1.753 173.049 174.700 0.171 0.000 1.013 58 T CA -1.447 60.734 62.100 0.135 0.000 0.996 58 T CB -0.221 68.716 68.868 0.114 0.000 1.016 58 T HN 0.326 nan 8.240 nan 0.000 0.529 59 P HA -0.080 nan 4.420 nan 0.000 0.215 59 P C 1.286 178.728 177.300 0.237 0.000 1.153 59 P CA 1.148 64.341 63.100 0.154 0.000 0.853 59 P CB -0.012 31.740 31.700 0.087 0.000 0.788 60 E N -0.639 119.669 120.200 0.180 0.000 2.077 60 E HA -0.106 4.245 4.350 0.002 0.000 0.193 60 E C 2.337 179.138 176.600 0.335 0.000 0.989 60 E CA 1.572 58.089 56.400 0.195 0.000 0.800 60 E CB -1.478 28.270 29.700 0.080 0.000 0.746 60 E HN 0.224 nan 8.360 nan 0.000 0.452 61 G N 0.032 109.022 108.800 0.316 0.000 2.422 61 G HA2 -0.346 3.615 3.960 0.002 0.000 0.218 61 G HA3 -0.346 3.615 3.960 0.002 0.000 0.218 61 G C 1.469 176.741 174.900 0.620 0.000 1.146 61 G CA 1.246 46.627 45.100 0.467 0.000 0.769 61 G HN 0.353 nan 8.290 nan 0.000 0.547 62 H N -0.556 118.745 119.070 0.384 0.000 2.353 62 H HA -0.054 4.503 4.556 0.002 0.000 0.300 62 H C 2.035 177.608 175.328 0.408 0.000 1.090 62 H CA 1.764 58.011 56.048 0.332 0.000 1.327 62 H CB -0.309 29.580 29.762 0.212 0.000 1.383 62 H HN 0.312 nan 8.280 nan 0.000 0.508 63 F N -0.485 119.656 119.950 0.318 0.000 2.113 63 F HA -0.157 4.371 4.527 0.002 0.000 0.297 63 F C 2.050 178.007 175.800 0.262 0.000 1.103 63 F CA 1.335 59.479 58.000 0.241 0.000 1.248 63 F CB -0.614 38.526 39.000 0.232 0.000 0.999 63 F HN 0.228 nan 8.300 nan 0.000 0.475 64 F N -0.153 120.044 119.950 0.411 0.000 2.171 64 F HA -0.234 4.294 4.527 0.002 0.000 0.300 64 F C 2.304 178.267 175.800 0.271 0.000 1.090 64 F CA 1.859 60.021 58.000 0.270 0.000 1.293 64 F CB -0.962 38.137 39.000 0.165 0.000 1.013 64 F HN 0.211 nan 8.300 nan 0.000 0.486 65 Y N 1.081 121.616 120.300 0.391 0.000 2.165 65 Y HA -0.282 4.270 4.550 0.002 0.000 0.286 65 Y C 2.404 178.271 175.900 -0.055 0.000 1.155 65 Y CA 2.252 60.510 58.100 0.262 0.000 1.164 65 Y CB -0.779 37.740 38.460 0.098 0.000 0.978 65 Y HN 0.191 nan 8.280 nan 0.000 0.513 66 Q N -1.457 118.197 119.800 -0.243 0.000 2.119 66 Q HA -0.223 4.118 4.340 0.002 0.000 0.201 66 Q C 2.013 177.755 176.000 -0.429 0.000 0.972 66 Q CA 1.880 57.443 55.803 -0.399 0.000 0.847 66 Q CB -0.380 28.175 28.738 -0.304 0.000 0.903 66 Q HN 0.690 nan 8.270 nan 0.000 0.433 67 Y N 0.104 120.082 120.300 -0.537 0.000 2.263 67 Y HA -0.151 4.400 4.550 0.002 0.000 0.292 67 Y C 2.210 177.842 175.900 -0.447 0.000 1.130 67 Y CA 0.825 58.631 58.100 -0.490 0.000 1.179 67 Y CB 0.043 38.188 38.460 -0.524 0.000 0.998 67 Y HN 0.127 nan 8.280 nan 0.000 0.532 68 A N 0.731 123.355 122.820 -0.326 0.000 1.877 68 A HA -0.205 4.116 4.320 0.002 0.000 0.216 68 A C 2.120 179.567 177.584 -0.228 0.000 1.186 68 A CA 1.957 53.823 52.037 -0.285 0.000 0.620 68 A CB -1.333 17.535 19.000 -0.221 0.000 0.822 68 A HN 0.652 nan 8.150 nan 0.000 0.443 69 I N -2.765 117.588 120.570 -0.362 0.000 2.315 69 I HA -0.138 4.033 4.170 0.002 0.000 0.248 69 I C 2.148 178.118 176.117 -0.245 0.000 1.117 69 I CA 2.254 63.358 61.300 -0.326 0.000 1.404 69 I CB -0.283 37.425 38.000 -0.488 0.000 1.071 69 I HN 0.085 nan 8.210 nan 0.000 0.419 70 K N 1.488 121.716 120.400 -0.287 0.000 2.057 70 K HA -0.064 4.257 4.320 0.002 0.000 0.206 70 K C 2.115 178.599 176.600 -0.193 0.000 1.050 70 K CA 1.348 57.477 56.287 -0.264 0.000 0.935 70 K CB -0.606 31.662 32.500 -0.387 0.000 0.715 70 K HN 0.327 nan 8.250 nan 0.000 0.439 71 L N 0.726 121.855 121.223 -0.156 0.000 2.012 71 L HA -0.149 4.192 4.340 0.002 0.000 0.210 71 L C 1.964 178.803 176.870 -0.053 0.000 1.073 71 L CA 1.750 56.555 54.840 -0.059 0.000 0.748 71 L CB -0.785 41.283 42.059 0.014 0.000 0.891 71 L HN 0.285 nan 8.230 nan 0.000 0.431 72 L N -0.934 120.250 121.223 -0.064 0.000 2.046 72 L HA -0.217 4.124 4.340 0.002 0.000 0.208 72 L C 2.772 179.613 176.870 -0.048 0.000 1.077 72 L CA 1.432 56.246 54.840 -0.042 0.000 0.747 72 L CB -0.659 41.378 42.059 -0.036 0.000 0.896 72 L HN 0.276 nan 8.230 nan 0.000 0.432 73 S N 0.111 115.766 115.700 -0.074 0.000 2.368 73 S HA -0.179 4.293 4.470 0.002 0.000 0.225 73 S C 1.823 176.388 174.600 -0.059 0.000 1.030 73 S CA 1.586 59.745 58.200 -0.070 0.000 0.999 73 S CB -0.221 62.923 63.200 -0.093 0.000 0.844 73 S HN 0.427 nan 8.310 nan 0.000 0.459 74 N N 0.978 119.638 118.700 -0.067 0.000 2.223 74 N HA -0.049 4.693 4.740 0.002 0.000 0.185 74 N C 1.686 177.177 175.510 -0.031 0.000 1.016 74 N CA 1.170 54.188 53.050 -0.052 0.000 0.863 74 N CB -0.743 37.709 38.487 -0.058 0.000 0.983 74 N HN 0.275 nan 8.380 nan 0.000 0.429 75 V N 1.513 121.412 119.914 -0.025 0.000 2.307 75 V HA -0.184 3.937 4.120 0.002 0.000 0.245 75 V C 1.636 177.722 176.094 -0.013 0.000 1.045 75 V CA 1.585 63.877 62.300 -0.013 0.000 1.024 75 V CB -0.421 31.398 31.823 -0.006 0.000 0.651 75 V HN 0.189 nan 8.190 nan 0.000 0.449 76 D N -0.508 119.882 120.400 -0.017 0.000 2.123 76 D HA -0.225 4.416 4.640 0.002 0.000 0.196 76 D C 2.163 178.453 176.300 -0.015 0.000 0.992 76 D CA 1.600 55.591 54.000 -0.015 0.000 0.833 76 D CB -0.217 40.573 40.800 -0.017 0.000 0.954 76 D HN 0.557 nan 8.370 nan 0.000 0.455 77 Q N -0.099 119.688 119.800 -0.021 0.000 2.119 77 Q HA -0.134 4.207 4.340 0.002 0.000 0.201 77 Q C 2.202 178.193 176.000 -0.015 0.000 0.972 77 Q CA 0.970 56.760 55.803 -0.020 0.000 0.847 77 Q CB -0.100 28.621 28.738 -0.028 0.000 0.903 77 Q HN 0.261 nan 8.270 nan 0.000 0.433 78 M N -0.293 119.298 119.600 -0.014 0.000 2.080 78 M HA -0.182 4.299 4.480 0.002 0.000 0.260 78 M C 1.812 178.108 176.300 -0.006 0.000 1.068 78 M CA 1.600 56.895 55.300 -0.009 0.000 1.109 78 M CB -0.018 32.577 32.600 -0.007 0.000 1.342 78 M HN 0.167 nan 8.290 nan 0.000 0.405 79 V N -0.292 119.619 119.914 -0.005 0.000 2.295 79 V HA -0.240 3.881 4.120 0.002 0.000 0.246 79 V C 2.536 178.628 176.094 -0.003 0.000 1.049 79 V CA 2.101 64.399 62.300 -0.003 0.000 1.024 79 V CB -0.846 30.975 31.823 -0.002 0.000 0.648 79 V HN 0.681 nan 8.190 nan 0.000 0.447 80 S N -0.724 114.973 115.700 -0.005 0.000 2.368 80 S HA -0.219 4.252 4.470 0.002 0.000 0.225 80 S C 2.065 176.662 174.600 -0.005 0.000 1.030 80 S CA 1.671 59.868 58.200 -0.005 0.000 0.999 80 S CB -0.228 62.967 63.200 -0.008 0.000 0.844 80 S HN 0.379 nan 8.310 nan 0.000 0.459 81 M N 1.050 120.646 119.600 -0.006 0.000 2.132 81 M HA -0.041 4.440 4.480 0.002 0.000 0.263 81 M C 2.289 178.588 176.300 -0.003 0.000 1.065 81 M CA 1.591 56.888 55.300 -0.005 0.000 1.122 81 M CB -2.225 30.371 32.600 -0.007 0.000 1.365 81 M HN 0.324 nan 8.290 nan 0.000 0.411 82 T N 0.486 115.038 114.554 -0.002 0.000 2.788 82 T HA -0.134 4.218 4.350 0.002 0.000 0.268 82 T C 1.878 176.578 174.700 0.000 0.000 1.044 82 T CA 1.208 63.308 62.100 -0.001 0.000 1.139 82 T CB -0.131 68.737 68.868 -0.000 0.000 0.867 82 T HN 0.390 nan 8.240 nan 0.000 0.454 83 K N 0.604 121.004 120.400 0.000 0.000 2.211 83 K HA 0.048 4.369 4.320 0.002 0.000 0.203 83 K C 2.586 179.187 176.600 0.002 0.000 1.050 83 K CA 0.738 57.026 56.287 0.002 0.000 0.945 83 K CB -0.017 32.484 32.500 0.002 0.000 0.732 83 K HN 0.256 nan 8.250 nan 0.000 0.451 84 R N 0.890 121.391 120.500 0.001 0.000 2.062 84 R HA -0.016 4.326 4.340 0.002 0.000 0.229 84 R C 2.279 178.580 176.300 0.002 0.000 1.128 84 R CA 1.110 57.211 56.100 0.001 0.000 0.960 84 R CB -0.308 29.991 30.300 -0.000 0.000 0.855 84 R HN 0.250 nan 8.270 nan 0.000 0.432 85 I N -0.094 120.476 120.570 0.001 0.000 3.291 85 I HA 0.106 4.277 4.170 0.002 0.000 0.279 85 I C 0.441 176.559 176.117 0.002 0.000 1.294 85 I CA 0.390 61.691 61.300 0.001 0.000 1.428 85 I CB -1.196 36.804 38.000 0.001 0.000 1.070 85 I HN -0.134 nan 8.210 nan 0.000 0.478 86 A N 1.385 124.207 122.820 0.003 0.000 2.498 86 A HA 0.275 4.596 4.320 0.002 0.000 0.239 86 A C 0.826 178.411 177.584 0.003 0.000 1.068 86 A CA 0.054 52.093 52.037 0.003 0.000 0.766 86 A CB -0.229 18.773 19.000 0.003 0.000 1.003 86 A HN 0.490 nan 8.150 nan 0.000 0.497 87 S N 0.409 116.111 115.700 0.003 0.000 2.810 87 S HA 0.059 4.530 4.470 0.002 0.000 0.329 87 S C 1.522 176.123 174.600 0.002 0.000 1.231 87 S CA 0.355 58.556 58.200 0.002 0.000 1.042 87 S CB 0.231 63.432 63.200 0.001 0.000 0.756 87 S HN 1.462 nan 8.310 nan 0.000 0.504 88 V N 0.904 120.820 119.914 0.003 0.000 3.406 88 V HA 0.171 4.292 4.120 0.002 0.000 0.263 88 V C 0.784 176.879 176.094 0.002 0.000 1.172 88 V CA 0.346 62.649 62.300 0.005 0.000 1.140 88 V CB -0.565 31.263 31.823 0.008 0.000 0.784 88 V HN 0.813 nan 8.190 nan 0.000 0.467 89 E N 2.281 122.478 120.200 -0.005 0.000 2.415 89 E HA 0.084 4.436 4.350 0.002 0.000 0.260 89 E C -0.016 176.563 176.600 -0.034 0.000 1.016 89 E CA -0.263 56.129 56.400 -0.015 0.000 0.924 89 E CB 0.420 30.111 29.700 -0.014 0.000 0.961 89 E HN 0.267 nan 8.360 nan 0.000 0.459 90 K N 2.867 123.231 120.400 -0.060 0.000 2.249 90 K HA 0.190 4.512 4.320 0.002 0.000 0.280 90 K C -0.956 175.547 176.600 -0.161 0.000 1.033 90 K CA -0.044 56.163 56.287 -0.132 0.000 0.946 90 K CB 1.374 33.737 32.500 -0.228 0.000 1.005 90 K HN 0.463 nan 8.250 nan 0.000 0.469 91 T N 4.521 118.990 114.554 -0.143 0.000 2.812 91 T HA 0.426 4.777 4.350 0.002 0.000 0.282 91 T C -0.196 174.441 174.700 -0.104 0.000 0.990 91 T CA -0.673 61.369 62.100 -0.096 0.000 0.960 91 T CB 0.959 69.815 68.868 -0.021 0.000 0.948 91 T HN 0.260 nan 8.240 nan 0.000 0.438 92 I N 3.529 124.051 120.570 -0.079 0.000 2.359 92 I HA 0.423 4.594 4.170 0.002 0.000 0.294 92 I C 0.442 176.622 176.117 0.105 0.000 0.987 92 I CA -0.722 60.580 61.300 0.004 0.000 1.225 92 I CB 1.404 39.438 38.000 0.056 0.000 1.366 92 I HN 0.468 nan 8.210 nan 0.000 0.466 93 R N 6.727 127.310 120.500 0.138 0.000 2.387 93 R HA 0.702 5.043 4.340 0.002 0.000 0.314 93 R C -0.884 175.561 176.300 0.243 0.000 0.958 93 R CA -0.655 55.587 56.100 0.235 0.000 0.846 93 R CB 2.200 32.649 30.300 0.248 0.000 1.147 93 R HN 0.479 nan 8.270 nan 0.000 0.447 94 I N 1.646 122.405 120.570 0.316 0.000 2.418 94 I HA 0.339 4.510 4.170 0.002 0.000 0.287 94 I C 0.475 176.855 176.117 0.439 0.000 1.008 94 I CA -0.703 60.799 61.300 0.337 0.000 1.104 94 I CB 2.213 40.419 38.000 0.343 0.000 1.264 94 I HN 0.655 nan 8.210 nan 0.000 0.438 95 G N 5.910 114.921 108.800 0.352 0.000 2.367 95 G HA2 0.707 4.668 3.960 0.002 0.000 0.314 95 G HA3 0.707 4.668 3.960 0.002 0.000 0.314 95 G C -1.057 174.094 174.900 0.419 0.000 1.130 95 G CA -0.253 45.018 45.100 0.286 0.000 0.864 95 G HN 0.568 nan 8.290 nan 0.000 0.486 96 F N 0.306 120.385 119.950 0.214 0.000 2.654 96 F HA 0.655 5.184 4.527 0.002 0.000 0.308 96 F C -0.434 175.454 175.800 0.147 0.000 1.108 96 F CA -1.746 56.386 58.000 0.219 0.000 0.957 96 F CB 1.242 40.347 39.000 0.175 0.000 1.309 96 F HN 0.582 nan 8.300 nan 0.000 0.446 97 V N 0.664 120.719 119.914 0.236 0.000 2.607 97 V HA 0.658 4.779 4.120 0.002 0.000 0.289 97 V C 1.147 177.405 176.094 0.274 0.000 1.053 97 V CA 0.321 62.709 62.300 0.146 0.000 0.996 97 V CB 0.819 32.735 31.823 0.154 0.000 0.995 97 V HN 1.270 nan 8.190 nan 0.000 0.476 98 G N 2.896 111.810 108.800 0.190 0.000 2.475 98 G HA2 -0.263 3.698 3.960 0.002 0.000 0.220 98 G HA3 -0.263 3.698 3.960 0.002 0.000 0.220 98 G C 1.523 176.529 174.900 0.176 0.000 1.125 98 G CA 1.301 46.537 45.100 0.226 0.000 0.755 98 G HN 1.316 nan 8.290 nan 0.000 0.565 99 S N 0.259 116.076 115.700 0.195 0.000 2.469 99 S HA 0.069 4.540 4.470 0.002 0.000 0.238 99 S C 2.066 176.771 174.600 0.175 0.000 0.998 99 S CA 0.697 59.029 58.200 0.220 0.000 0.957 99 S CB -0.239 62.978 63.200 0.029 0.000 0.764 99 S HN 0.312 nan 8.310 nan 0.000 0.514 100 L N 0.359 121.649 121.223 0.112 0.000 2.554 100 L HA 0.246 4.588 4.340 0.002 0.000 0.226 100 L C 1.896 178.713 176.870 -0.089 0.000 1.137 100 L CA 0.195 55.060 54.840 0.042 0.000 0.863 100 L CB -0.426 41.676 42.059 0.072 0.000 0.985 100 L HN 0.304 nan 8.230 nan 0.000 0.451 101 L N -1.287 119.816 121.223 -0.201 0.000 2.275 101 L HA -0.124 4.218 4.340 0.002 0.000 0.215 101 L C 1.780 178.385 176.870 -0.442 0.000 1.119 101 L CA 1.031 55.626 54.840 -0.409 0.000 0.790 101 L CB -0.302 41.436 42.059 -0.535 0.000 0.919 101 L HN 0.198 nan 8.230 nan 0.000 0.443 102 F N -0.563 119.358 119.950 -0.048 0.000 2.743 102 F HA 0.179 4.708 4.527 0.003 0.000 0.297 102 F C 1.761 177.524 175.800 -0.060 0.000 1.131 102 F CA 0.206 58.173 58.000 -0.054 0.000 1.426 102 F CB -0.499 38.468 39.000 -0.056 0.000 1.116 102 F HN -0.054 nan 8.300 nan 0.000 0.583 103 G N -0.310 108.529 108.800 0.063 0.000 3.134 103 G HA2 0.322 4.283 3.960 0.002 0.000 0.158 103 G HA3 0.322 4.283 3.960 0.002 0.000 0.158 103 G C 0.787 175.678 174.900 -0.014 0.000 1.334 103 G CA -0.425 44.695 45.100 0.034 0.000 1.001 103 G HN 0.054 nan 8.290 nan 0.000 0.600 104 L N 0.132 121.356 121.223 0.002 0.000 2.418 104 L HA 0.136 4.477 4.340 0.002 0.000 0.218 104 L C 2.610 179.438 176.870 -0.070 0.000 1.125 104 L CA -0.054 54.784 54.840 -0.003 0.000 0.835 104 L CB -0.212 41.901 42.059 0.090 0.000 0.953 104 L HN 0.301 nan 8.230 nan 0.000 0.454 105 L N 1.487 122.624 121.223 -0.145 0.000 1.997 105 L HA -0.153 4.188 4.340 0.002 0.000 0.216 105 L C -0.414 176.305 176.870 -0.253 0.000 1.074 105 L CA 2.397 57.065 54.840 -0.287 0.000 0.763 105 L CB -1.441 40.381 42.059 -0.396 0.000 0.890 105 L HN 0.084 nan 8.230 nan 0.000 0.434 106 P HA -0.185 nan 4.420 nan 0.000 0.216 106 P C 1.328 178.573 177.300 -0.092 0.000 1.150 106 P CA 1.857 64.849 63.100 -0.180 0.000 0.837 106 P CB -0.225 31.368 31.700 -0.178 0.000 0.786 107 R N -0.297 120.152 120.500 -0.085 0.000 2.148 107 R HA 0.006 4.347 4.340 0.002 0.000 0.223 107 R C 2.002 178.297 176.300 -0.008 0.000 1.088 107 R CA 1.144 57.215 56.100 -0.048 0.000 0.985 107 R CB -1.301 28.948 30.300 -0.085 0.000 0.880 107 R HN 0.149 nan 8.270 nan 0.000 0.451 108 I N 1.333 121.878 120.570 -0.040 0.000 2.179 108 I HA -0.259 3.913 4.170 0.002 0.000 0.242 108 I C 2.367 178.494 176.117 0.017 0.000 1.088 108 I CA 1.455 62.736 61.300 -0.031 0.000 1.357 108 I CB -0.212 37.729 38.000 -0.098 0.000 1.051 108 I HN 0.127 nan 8.210 nan 0.000 0.409 109 I N -0.101 120.459 120.570 -0.017 0.000 2.226 109 I HA -0.342 3.829 4.170 0.002 0.000 0.245 109 I C 2.632 178.815 176.117 0.111 0.000 1.100 109 I CA 1.586 62.922 61.300 0.061 0.000 1.374 109 I CB -0.526 37.456 38.000 -0.029 0.000 1.057 109 I HN 0.283 nan 8.210 nan 0.000 0.413 110 H N 0.574 119.637 119.070 -0.011 0.000 2.353 110 H HA -0.200 4.358 4.556 0.002 0.000 0.300 110 H C 1.988 177.313 175.328 -0.005 0.000 1.090 110 H CA 1.669 57.706 56.048 -0.019 0.000 1.327 110 H CB 0.070 29.799 29.762 -0.054 0.000 1.383 110 H HN 0.146 nan 8.280 nan 0.000 0.508 111 L N -0.420 120.864 121.223 0.101 0.000 2.056 111 L HA -0.140 4.201 4.340 0.002 0.000 0.207 111 L C 2.025 178.922 176.870 0.046 0.000 1.078 111 L CA 1.657 56.523 54.840 0.043 0.000 0.749 111 L CB -1.123 40.954 42.059 0.031 0.000 0.901 111 L HN 0.348 nan 8.230 nan 0.000 0.433 112 Y N 0.673 120.960 120.300 -0.022 0.000 2.081 112 Y HA -0.330 4.222 4.550 0.002 0.000 0.280 112 Y C 2.936 178.863 175.900 0.044 0.000 1.163 112 Y CA 2.383 60.509 58.100 0.043 0.000 1.135 112 Y CB -0.473 38.035 38.460 0.080 0.000 0.970 112 Y HN 0.224 nan 8.280 nan 0.000 0.498 113 R N 0.089 120.566 120.500 -0.037 0.000 2.096 113 R HA -0.265 4.076 4.340 0.002 0.000 0.240 113 R C 2.317 178.495 176.300 -0.204 0.000 1.139 113 R CA 2.337 58.341 56.100 -0.160 0.000 0.952 113 R CB -0.386 29.811 30.300 -0.173 0.000 0.854 113 R HN 0.541 nan 8.270 nan 0.000 0.436 114 Q N -0.754 118.910 119.800 -0.227 0.000 2.135 114 Q HA -0.144 4.197 4.340 0.002 0.000 0.204 114 Q C 2.044 177.926 176.000 -0.196 0.000 0.981 114 Q CA 1.583 57.266 55.803 -0.200 0.000 0.856 114 Q CB -0.062 28.576 28.738 -0.166 0.000 0.902 114 Q HN 0.481 nan 8.270 nan 0.000 0.425 115 A N 0.321 122.989 122.820 -0.254 0.000 2.014 115 A HA -0.102 4.219 4.320 0.002 0.000 0.218 115 A C 0.540 177.747 177.584 -0.628 0.000 1.163 115 A CA 0.843 52.626 52.037 -0.423 0.000 0.652 115 A CB 0.011 18.725 19.000 -0.476 0.000 0.808 115 A HN 0.304 nan 8.150 nan 0.000 0.449 116 H N -1.197 117.748 119.070 -0.208 0.000 2.423 116 H HA 0.244 4.801 4.556 0.002 0.000 0.237 116 H C -2.235 173.006 175.328 -0.144 0.000 1.391 116 H CA -1.628 54.317 56.048 -0.172 0.000 1.453 116 H CB 0.705 30.321 29.762 -0.243 0.000 1.484 116 H HN 0.276 nan 8.280 nan 0.000 0.505 117 P HA -0.054 nan 4.420 nan 0.000 0.222 117 P C 1.071 178.358 177.300 -0.022 0.000 1.153 117 P CA 0.755 63.828 63.100 -0.045 0.000 0.798 117 P CB 0.613 32.283 31.700 -0.050 0.000 0.796 118 N N -0.621 118.083 118.700 0.006 0.000 2.336 118 N HA 0.058 4.799 4.740 0.002 0.000 0.189 118 N C 0.188 175.696 175.510 -0.003 0.000 1.113 118 N CA -0.014 53.040 53.050 0.006 0.000 0.858 118 N CB 0.060 38.560 38.487 0.022 0.000 0.970 118 N HN 0.178 nan 8.380 nan 0.000 0.471 119 L N 1.245 122.460 121.223 -0.013 0.000 2.276 119 L HA 0.275 4.617 4.340 0.002 0.000 0.286 119 L C 0.459 177.287 176.870 -0.070 0.000 1.061 119 L CA -0.571 54.227 54.840 -0.070 0.000 0.807 119 L CB 0.858 42.846 42.059 -0.118 0.000 1.177 119 L HN -0.113 nan 8.230 nan 0.000 0.429 120 R N 5.787 126.243 120.500 -0.072 0.000 2.296 120 R HA 0.407 4.748 4.340 0.002 0.000 0.323 120 R C -1.109 175.172 176.300 -0.032 0.000 1.067 120 R CA -0.161 55.912 56.100 -0.044 0.000 0.946 120 R CB 0.111 30.393 30.300 -0.031 0.000 0.991 120 R HN 0.758 nan 8.270 nan 0.000 0.448 121 I N 4.452 125.019 120.570 -0.005 0.000 2.339 121 I HA 0.217 4.389 4.170 0.002 0.000 0.290 121 I C -0.197 175.936 176.117 0.026 0.000 0.994 121 I CA -0.425 60.901 61.300 0.044 0.000 1.191 121 I CB 1.774 39.824 38.000 0.084 0.000 1.343 121 I HN 0.542 nan 8.210 nan 0.000 0.458 122 E N 7.063 127.291 120.200 0.048 0.000 2.171 122 E HA 0.610 4.962 4.350 0.002 0.000 0.271 122 E C -1.198 175.372 176.600 -0.050 0.000 0.916 122 E CA -0.727 55.648 56.400 -0.041 0.000 0.774 122 E CB 2.549 32.273 29.700 0.039 0.000 1.128 122 E HN 0.437 nan 8.360 nan 0.000 0.403 123 L N 3.393 124.485 121.223 -0.218 0.000 2.341 123 L HA 0.498 4.839 4.340 0.002 0.000 0.278 123 L C -1.216 175.546 176.870 -0.180 0.000 1.005 123 L CA -0.906 53.947 54.840 0.022 0.000 0.818 123 L CB 0.786 42.910 42.059 0.109 0.000 1.259 123 L HN 0.533 nan 8.230 nan 0.000 0.418 124 Y N 0.958 121.421 120.300 0.271 0.000 2.346 124 Y HA 0.240 4.791 4.550 0.002 0.000 0.332 124 Y C 0.081 175.706 175.900 -0.459 0.000 0.985 124 Y CA -0.708 57.390 58.100 -0.003 0.000 1.112 124 Y CB 1.885 40.339 38.460 -0.009 0.000 1.170 124 Y HN 0.502 nan 8.280 nan 0.000 0.447 125 E N 6.102 125.987 120.200 -0.526 0.000 2.299 125 E HA 0.393 4.745 4.350 0.002 0.000 0.272 125 E C -0.867 175.523 176.600 -0.350 0.000 1.043 125 E CA -0.016 55.866 56.400 -0.863 0.000 0.895 125 E CB 0.368 29.795 29.700 -0.456 0.000 1.011 125 E HN 0.736 nan 8.360 nan 0.000 0.432 126 M N 1.685 121.097 119.600 -0.315 0.000 2.562 126 M HA 0.480 4.961 4.480 0.002 0.000 0.281 126 M C -0.309 175.952 176.300 -0.065 0.000 1.195 126 M CA -1.058 54.169 55.300 -0.122 0.000 0.888 126 M CB 1.224 33.781 32.600 -0.072 0.000 1.731 126 M HN 0.324 nan 8.290 nan 0.000 0.493 127 G N 0.616 109.403 108.800 -0.022 0.000 2.572 127 G HA2 0.429 4.390 3.960 0.002 0.000 0.261 127 G HA3 0.429 4.390 3.960 0.002 0.000 0.261 127 G C 0.392 175.298 174.900 0.010 0.000 1.197 127 G CA -0.204 44.904 45.100 0.012 0.000 0.870 127 G HN 0.875 nan 8.290 nan 0.000 0.548 128 T N -0.083 114.485 114.554 0.022 0.000 2.685 128 T HA -0.196 4.155 4.350 0.002 0.000 0.268 128 T C 2.253 176.940 174.700 -0.022 0.000 1.034 128 T CA 1.722 63.823 62.100 0.001 0.000 1.149 128 T CB -0.152 68.710 68.868 -0.010 0.000 0.860 128 T HN 0.555 nan 8.240 nan 0.000 0.449 129 K N 0.722 121.111 120.400 -0.018 0.000 2.026 129 K HA -0.023 4.299 4.320 0.002 0.000 0.208 129 K C 2.570 179.155 176.600 -0.026 0.000 1.048 129 K CA 1.249 57.521 56.287 -0.025 0.000 0.929 129 K CB -0.309 32.181 32.500 -0.017 0.000 0.713 129 K HN 0.304 nan 8.250 nan 0.000 0.439 130 A N 1.125 123.932 122.820 -0.022 0.000 1.933 130 A HA -0.196 4.125 4.320 0.002 0.000 0.218 130 A C 2.011 179.574 177.584 -0.034 0.000 1.175 130 A CA 1.331 53.350 52.037 -0.030 0.000 0.628 130 A CB -0.454 18.527 19.000 -0.031 0.000 0.814 130 A HN 0.450 nan 8.150 nan 0.000 0.444 131 Q N -0.839 118.946 119.800 -0.025 0.000 2.061 131 Q HA -0.155 4.186 4.340 0.002 0.000 0.204 131 Q C 2.231 178.214 176.000 -0.028 0.000 0.984 131 Q CA 2.097 57.888 55.803 -0.020 0.000 0.846 131 Q CB -0.512 28.224 28.738 -0.003 0.000 0.902 131 Q HN 0.672 nan 8.270 nan 0.000 0.421 132 T N 1.119 115.653 114.554 -0.034 0.000 2.665 132 T HA -0.196 4.155 4.350 0.002 0.000 0.268 132 T C 1.534 176.214 174.700 -0.034 0.000 1.035 132 T CA 1.680 63.757 62.100 -0.039 0.000 1.151 132 T CB -0.221 68.618 68.868 -0.048 0.000 0.862 132 T HN 0.355 nan 8.240 nan 0.000 0.438 133 E N 0.872 121.051 120.200 -0.034 0.000 2.072 133 E HA 0.007 4.359 4.350 0.002 0.000 0.191 133 E C 2.556 179.133 176.600 -0.038 0.000 0.985 133 E CA 0.886 57.266 56.400 -0.034 0.000 0.801 133 E CB -0.205 29.475 29.700 -0.034 0.000 0.750 133 E HN 0.481 nan 8.360 nan 0.000 0.452 134 A N 1.078 123.871 122.820 -0.045 0.000 1.930 134 A HA -0.130 4.191 4.320 0.002 0.000 0.217 134 A C 2.166 179.726 177.584 -0.040 0.000 1.175 134 A CA 0.896 52.900 52.037 -0.056 0.000 0.627 134 A CB -0.543 18.412 19.000 -0.075 0.000 0.815 134 A HN 0.119 nan 8.150 nan 0.000 0.443 135 L N -0.592 120.614 121.223 -0.028 0.000 2.017 135 L HA -0.213 4.128 4.340 0.002 0.000 0.208 135 L C 2.591 179.451 176.870 -0.016 0.000 1.073 135 L CA 1.789 56.619 54.840 -0.018 0.000 0.745 135 L CB -0.401 41.647 42.059 -0.019 0.000 0.894 135 L HN 0.346 nan 8.230 nan 0.000 0.432 136 K N -0.097 120.291 120.400 -0.021 0.000 2.147 136 K HA -0.179 4.142 4.320 0.002 0.000 0.205 136 K C 1.674 178.264 176.600 -0.017 0.000 1.049 136 K CA 1.324 57.600 56.287 -0.018 0.000 0.936 136 K CB -0.046 32.442 32.500 -0.020 0.000 0.722 136 K HN 0.398 nan 8.250 nan 0.000 0.446 137 E N -0.721 119.465 120.200 -0.022 0.000 2.479 137 E HA 0.040 4.391 4.350 0.002 0.000 0.193 137 E C 0.667 177.254 176.600 -0.022 0.000 1.049 137 E CA 0.221 56.608 56.400 -0.023 0.000 0.870 137 E CB 0.616 30.297 29.700 -0.031 0.000 0.944 137 E HN 0.447 nan 8.360 nan 0.000 0.492 138 G N 1.925 110.714 108.800 -0.018 0.000 2.148 138 G HA2 -0.364 3.597 3.960 0.002 0.000 0.254 138 G HA3 -0.364 3.597 3.960 0.002 0.000 0.254 138 G C 0.897 175.785 174.900 -0.021 0.000 0.981 138 G CA 0.484 45.578 45.100 -0.011 0.000 0.670 138 G HN 0.252 nan 8.290 nan 0.000 0.528 139 R N -0.326 120.147 120.500 -0.044 0.000 2.193 139 R HA 0.312 4.653 4.340 0.002 0.000 0.213 139 R C 1.586 177.835 176.300 -0.084 0.000 1.055 139 R CA 1.372 57.423 56.100 -0.082 0.000 0.995 139 R CB 0.009 30.235 30.300 -0.124 0.000 0.893 139 R HN 0.780 nan 8.270 nan 0.000 0.459 140 I N -4.105 116.442 120.570 -0.037 0.000 3.145 140 I HA 0.364 4.535 4.170 0.002 0.000 0.313 140 I C -0.460 175.678 176.117 0.035 0.000 1.122 140 I CA -0.919 60.394 61.300 0.023 0.000 0.987 140 I CB 2.364 40.391 38.000 0.045 0.000 1.236 140 I HN -0.266 nan 8.210 nan 0.000 0.453 141 D N 1.621 122.060 120.400 0.064 0.000 2.479 141 D HA 0.378 5.019 4.640 0.002 0.000 0.221 141 D C 0.220 176.549 176.300 0.048 0.000 1.104 141 D CA 0.400 54.436 54.000 0.060 0.000 0.849 141 D CB 1.703 42.550 40.800 0.079 0.000 1.072 141 D HN 0.673 nan 8.370 nan 0.000 0.502 142 A N 0.476 123.317 122.820 0.035 0.000 2.547 142 A HA 0.648 4.969 4.320 0.002 0.000 0.297 142 A C -0.554 176.981 177.584 -0.081 0.000 1.056 142 A CA -0.451 51.552 52.037 -0.057 0.000 0.688 142 A CB 2.049 21.004 19.000 -0.074 0.000 1.282 142 A HN 0.020 nan 8.150 nan 0.000 0.400 143 G N 0.256 108.931 108.800 -0.208 0.000 2.566 143 G HA2 0.654 4.615 3.960 0.002 0.000 0.311 143 G HA3 0.654 4.615 3.960 0.002 0.000 0.311 143 G C -1.399 173.339 174.900 -0.271 0.000 1.322 143 G CA -0.437 44.595 45.100 -0.112 0.000 0.969 143 G HN 0.414 nan 8.290 nan 0.000 0.490 144 F N 1.221 121.276 119.950 0.174 0.000 2.444 144 F HA 0.759 5.287 4.527 0.002 0.000 0.342 144 F C 0.796 176.705 175.800 0.182 0.000 1.121 144 F CA -0.168 57.943 58.000 0.185 0.000 0.997 144 F CB 2.633 41.746 39.000 0.189 0.000 1.130 144 F HN 0.750 nan 8.300 nan 0.000 0.454 145 G N 2.063 111.067 108.800 0.340 0.000 2.749 145 G HA2 0.528 4.489 3.960 0.002 0.000 0.300 145 G HA3 0.528 4.489 3.960 0.002 0.000 0.300 145 G C -0.539 174.542 174.900 0.302 0.000 1.352 145 G CA -0.874 44.384 45.100 0.263 0.000 0.789 145 G HN 0.507 nan 8.290 nan 0.000 0.509 146 R N -1.056 119.592 120.500 0.245 0.000 2.600 146 R HA 0.388 4.729 4.340 0.002 0.000 0.392 146 R C -0.410 176.020 176.300 0.218 0.000 1.032 146 R CA -0.013 56.219 56.100 0.221 0.000 1.139 146 R CB 0.392 30.769 30.300 0.130 0.000 1.400 146 R HN 0.257 nan 8.270 nan 0.000 0.566 147 L N 0.751 122.073 121.223 0.164 0.000 2.388 147 L HA 0.443 4.784 4.340 0.002 0.000 0.264 147 L C -0.410 176.198 176.870 -0.436 0.000 0.998 147 L CA -1.009 53.813 54.840 -0.029 0.000 0.817 147 L CB 2.554 44.602 42.059 -0.019 0.000 1.338 147 L HN -0.133 nan 8.230 nan 0.000 0.414 148 K N 1.831 121.904 120.400 -0.545 0.000 2.219 148 K HA 0.514 4.835 4.320 0.002 0.000 0.258 148 K C -0.925 175.262 176.600 -0.688 0.000 1.008 148 K CA -0.083 55.674 56.287 -0.884 0.000 0.928 148 K CB 0.857 33.072 32.500 -0.476 0.000 0.983 148 K HN 0.337 nan 8.250 nan 0.000 0.484 149 I N 0.502 120.494 120.570 -0.963 0.000 2.465 149 I HA 0.102 4.273 4.170 0.002 0.000 0.291 149 I C -0.388 175.561 176.117 -0.280 0.000 1.014 149 I CA -0.499 60.518 61.300 -0.472 0.000 1.093 149 I CB 2.122 39.913 38.000 -0.348 0.000 1.267 149 I HN 0.422 nan 8.210 nan 0.000 0.431 150 S N 5.344 120.955 115.700 -0.147 0.000 2.532 150 S HA 0.424 4.895 4.470 0.002 0.000 0.318 150 S C -1.159 173.410 174.600 -0.050 0.000 1.083 150 S CA -0.328 57.832 58.200 -0.067 0.000 1.131 150 S CB 0.002 63.171 63.200 -0.052 0.000 0.973 150 S HN 0.652 nan 8.310 nan 0.000 0.468 151 D N 4.708 125.090 120.400 -0.031 0.000 2.726 151 D HA 0.232 4.874 4.640 0.002 0.000 0.203 151 D C -2.183 174.108 176.300 -0.015 0.000 1.297 151 D CA -1.069 52.915 54.000 -0.026 0.000 0.863 151 D CB 2.130 42.908 40.800 -0.035 0.000 1.669 151 D HN 0.266 nan 8.370 nan 0.000 0.561 152 P HA -0.034 nan 4.420 nan 0.000 0.222 152 P C 0.891 178.180 177.300 -0.018 0.000 1.147 152 P CA 0.492 63.583 63.100 -0.015 0.000 0.790 152 P CB 0.309 32.000 31.700 -0.015 0.000 0.780 153 A N -0.928 121.881 122.820 -0.018 0.000 2.218 153 A HA 0.148 4.469 4.320 0.002 0.000 0.209 153 A C 1.012 178.584 177.584 -0.021 0.000 1.168 153 A CA 0.403 52.428 52.037 -0.020 0.000 0.804 153 A CB -0.281 18.709 19.000 -0.018 0.000 0.834 153 A HN 0.045 nan 8.150 nan 0.000 0.482 154 I N -0.193 120.366 120.570 -0.018 0.000 2.530 154 I HA 0.367 4.539 4.170 0.002 0.000 0.297 154 I C -0.069 176.047 176.117 -0.003 0.000 1.011 154 I CA -0.738 60.553 61.300 -0.015 0.000 1.107 154 I CB 1.570 39.559 38.000 -0.017 0.000 1.285 154 I HN 0.041 nan 8.210 nan 0.000 0.436 155 K N 6.131 126.518 120.400 -0.022 0.000 2.307 155 K HA 0.350 4.671 4.320 0.002 0.000 0.263 155 K C -0.852 175.746 176.600 -0.003 0.000 0.973 155 K CA -0.432 55.828 56.287 -0.045 0.000 0.846 155 K CB 0.987 33.411 32.500 -0.127 0.000 1.100 155 K HN 0.747 nan 8.250 nan 0.000 0.438 156 H N 0.893 119.913 119.070 -0.083 0.000 2.492 156 H HA 0.496 5.054 4.556 0.002 0.000 0.345 156 H C -1.314 174.025 175.328 0.019 0.000 1.136 156 H CA -0.510 55.508 56.048 -0.050 0.000 1.202 156 H CB 1.752 31.448 29.762 -0.110 0.000 1.524 156 H HN 0.334 nan 8.280 nan 0.000 0.506 157 T N 4.197 118.802 114.554 0.086 0.000 2.879 157 T HA 0.201 4.553 4.350 0.002 0.000 0.290 157 T C -0.094 174.763 174.700 0.262 0.000 0.993 157 T CA -0.763 61.383 62.100 0.077 0.000 0.975 157 T CB 1.694 70.581 68.868 0.032 0.000 0.981 157 T HN 0.536 nan 8.240 nan 0.000 0.439 158 L N 4.505 125.858 121.223 0.218 0.000 2.410 158 L HA 0.328 4.669 4.340 0.002 0.000 0.273 158 L C 0.502 177.406 176.870 0.057 0.000 1.144 158 L CA 0.335 55.220 54.840 0.076 0.000 0.863 158 L CB -0.079 42.007 42.059 0.044 0.000 1.140 158 L HN 0.746 nan 8.230 nan 0.000 0.463 159 L N 4.695 125.931 121.223 0.023 0.000 2.189 159 L HA 0.266 4.607 4.340 0.002 0.000 0.199 159 L C 0.653 177.614 176.870 0.151 0.000 1.074 159 L CA 0.287 55.185 54.840 0.098 0.000 0.783 159 L CB -0.177 41.972 42.059 0.150 0.000 0.955 159 L HN 0.759 nan 8.230 nan 0.000 0.460 160 R N -0.933 119.592 120.500 0.042 0.000 2.663 160 R HA 0.298 4.639 4.340 0.002 0.000 0.267 160 R C -1.450 174.761 176.300 -0.148 0.000 1.038 160 R CA -0.679 55.390 56.100 -0.052 0.000 0.886 160 R CB 0.729 30.933 30.300 -0.161 0.000 1.249 160 R HN -0.113 nan 8.270 nan 0.000 0.463 161 N N 1.028 119.637 118.700 -0.151 0.000 2.469 161 N HA 0.066 4.807 4.740 0.002 0.000 0.239 161 N C -1.194 174.223 175.510 -0.155 0.000 1.053 161 N CA -0.539 52.434 53.050 -0.129 0.000 0.937 161 N CB 1.387 39.828 38.487 -0.075 0.000 1.163 161 N HN 0.509 nan 8.380 nan 0.000 0.509 162 E N 2.298 122.417 120.200 -0.135 0.000 2.313 162 E HA 0.111 4.463 4.350 0.002 0.000 0.276 162 E C -0.173 176.396 176.600 -0.052 0.000 1.031 162 E CA -0.789 55.537 56.400 -0.123 0.000 0.857 162 E CB 0.659 30.303 29.700 -0.094 0.000 1.040 162 E HN 0.268 nan 8.360 nan 0.000 0.408 163 R N 3.234 123.701 120.500 -0.055 0.000 2.594 163 R HA 0.208 4.550 4.340 0.002 0.000 0.272 163 R C -0.115 176.196 176.300 0.019 0.000 1.074 163 R CA -0.161 55.927 56.100 -0.020 0.000 1.105 163 R CB 0.088 30.368 30.300 -0.034 0.000 1.008 163 R HN 0.591 nan 8.270 nan 0.000 0.472 164 L N 3.113 124.359 121.223 0.038 0.000 2.375 164 L HA 0.367 4.708 4.340 0.002 0.000 0.271 164 L C 0.389 177.282 176.870 0.038 0.000 1.107 164 L CA -0.229 54.655 54.840 0.074 0.000 0.806 164 L CB 0.785 42.881 42.059 0.062 0.000 1.146 164 L HN 0.237 nan 8.230 nan 0.000 0.447 165 M N 2.201 121.847 119.600 0.078 0.000 2.662 165 M HA 0.443 4.924 4.480 0.002 0.000 0.310 165 M C -0.814 175.559 176.300 0.121 0.000 1.204 165 M CA -0.794 54.556 55.300 0.085 0.000 0.891 165 M CB 2.173 34.836 32.600 0.105 0.000 1.732 165 M HN 0.106 nan 8.290 nan 0.000 0.467 166 V N 1.546 121.515 119.914 0.092 0.000 2.407 166 V HA 0.600 4.721 4.120 0.002 0.000 0.278 166 V C 0.278 176.406 176.094 0.058 0.000 1.037 166 V CA -0.975 61.366 62.300 0.068 0.000 0.900 166 V CB 0.956 32.783 31.823 0.008 0.000 0.983 166 V HN 0.925 nan 8.190 nan 0.000 0.459 167 A N 5.536 128.379 122.820 0.038 0.000 2.276 167 A HA 0.773 5.094 4.320 0.002 0.000 0.300 167 A C -0.187 177.308 177.584 -0.148 0.000 1.235 167 A CA -0.355 51.603 52.037 -0.132 0.000 0.867 167 A CB 0.700 19.634 19.000 -0.110 0.000 1.137 167 A HN 1.394 nan 8.150 nan 0.000 0.527 168 V N 0.703 120.498 119.914 -0.199 0.000 3.040 168 V HA 0.526 4.647 4.120 0.002 0.000 0.312 168 V C 0.058 176.094 176.094 -0.095 0.000 1.115 168 V CA -1.019 61.195 62.300 -0.143 0.000 0.998 168 V CB 1.484 33.200 31.823 -0.179 0.000 1.042 168 V HN 0.928 nan 8.190 nan 0.000 0.433 169 H N 1.921 120.952 119.070 -0.065 0.000 2.815 169 H HA 0.360 4.917 4.556 0.002 0.000 0.350 169 H C 1.304 176.609 175.328 -0.037 0.000 1.080 169 H CA 0.650 56.669 56.048 -0.047 0.000 1.433 169 H CB 2.111 31.878 29.762 0.007 0.000 1.432 169 H HN 1.066 nan 8.280 nan 0.000 0.592 170 A N 3.368 125.934 122.820 -0.424 0.000 2.084 170 A HA -0.189 4.133 4.320 0.002 0.000 0.221 170 A C 2.201 179.794 177.584 0.014 0.000 1.161 170 A CA 1.846 53.752 52.037 -0.219 0.000 0.653 170 A CB -0.497 18.287 19.000 -0.360 0.000 0.802 170 A HN 0.721 nan 8.150 nan 0.000 0.457 171 S N -1.693 114.164 115.700 0.262 0.000 2.556 171 S HA 0.065 4.536 4.470 0.002 0.000 0.216 171 S C 0.693 175.375 174.600 0.135 0.000 0.970 171 S CA -0.414 57.902 58.200 0.194 0.000 0.912 171 S CB -0.501 62.822 63.200 0.205 0.000 0.790 171 S HN 0.609 nan 8.310 nan 0.000 0.504 172 H N 3.015 122.140 119.070 0.092 0.000 2.897 172 H HA 0.160 4.717 4.556 0.002 0.000 0.347 172 H C -1.784 173.559 175.328 0.025 0.000 1.068 172 H CA -0.804 55.271 56.048 0.045 0.000 1.426 172 H CB 1.240 31.028 29.762 0.042 0.000 1.410 172 H HN 0.059 nan 8.280 nan 0.000 0.597 173 P HA -0.144 nan 4.420 nan 0.000 0.216 173 P C 1.828 179.224 177.300 0.160 0.000 1.150 173 P CA 1.031 64.155 63.100 0.041 0.000 0.837 173 P CB 0.178 31.855 31.700 -0.038 0.000 0.786 174 L N -0.999 120.439 121.223 0.359 0.000 2.129 174 L HA -0.213 4.129 4.340 0.002 0.000 0.212 174 L C 2.166 179.095 176.870 0.097 0.000 1.087 174 L CA 1.409 56.364 54.840 0.191 0.000 0.757 174 L CB -0.968 41.152 42.059 0.101 0.000 0.896 174 L HN 0.026 nan 8.230 nan 0.000 0.434 175 N N -0.569 118.195 118.700 0.106 0.000 2.459 175 N HA -0.151 4.590 4.740 0.002 0.000 0.181 175 N C 1.779 177.308 175.510 0.031 0.000 1.046 175 N CA 0.558 53.635 53.050 0.045 0.000 0.904 175 N CB 0.100 38.607 38.487 0.034 0.000 0.964 175 N HN 0.212 nan 8.380 nan 0.000 0.444 176 Q N -0.564 119.261 119.800 0.043 0.000 2.364 176 Q HA -0.023 4.319 4.340 0.002 0.000 0.209 176 Q C 0.451 176.466 176.000 0.024 0.000 0.977 176 Q CA 0.774 56.594 55.803 0.028 0.000 0.885 176 Q CB -0.026 28.730 28.738 0.029 0.000 0.941 176 Q HN 0.506 nan 8.270 nan 0.000 0.464 177 M N -0.666 118.951 119.600 0.028 0.000 2.560 177 M HA 0.146 4.627 4.480 0.002 0.000 0.297 177 M C 1.377 177.682 176.300 0.009 0.000 1.201 177 M CA 0.007 55.319 55.300 0.021 0.000 0.973 177 M CB 0.072 32.689 32.600 0.028 0.000 1.401 177 M HN 0.016 nan 8.290 nan 0.000 0.497 178 K N 1.418 121.823 120.400 0.007 0.000 2.063 178 K HA -0.205 4.117 4.320 0.002 0.000 0.208 178 K C 0.993 177.593 176.600 0.000 0.000 1.048 178 K CA 1.930 58.218 56.287 0.002 0.000 0.928 178 K CB 0.311 32.809 32.500 -0.002 0.000 0.713 178 K HN 0.168 nan 8.250 nan 0.000 0.442 179 D N 0.543 120.943 120.400 -0.000 0.000 2.084 179 D HA -0.167 4.474 4.640 0.002 0.000 0.196 179 D C 1.857 178.154 176.300 -0.005 0.000 0.985 179 D CA 1.614 55.613 54.000 -0.002 0.000 0.826 179 D CB -0.071 40.729 40.800 -0.000 0.000 0.978 179 D HN 0.480 nan 8.370 nan 0.000 0.456 180 K N 0.176 120.573 120.400 -0.005 0.000 2.116 180 K HA 0.207 4.528 4.320 0.002 0.000 0.203 180 K C 1.136 177.719 176.600 -0.028 0.000 1.052 180 K CA 0.924 57.205 56.287 -0.010 0.000 0.952 180 K CB 0.063 32.564 32.500 0.001 0.000 0.729 180 K HN 0.150 nan 8.250 nan 0.000 0.446 181 G N 0.707 109.490 108.800 -0.029 0.000 2.661 181 G HA2 -0.058 3.903 3.960 0.002 0.000 0.685 181 G HA3 -0.058 3.903 3.960 0.002 0.000 0.685 181 G C -0.519 174.342 174.900 -0.066 0.000 1.298 181 G CA -0.490 44.578 45.100 -0.054 0.000 0.855 181 G HN 0.695 nan 8.290 nan 0.000 0.560 182 V N -3.426 116.430 119.914 -0.096 0.000 3.167 182 V HA 0.951 5.073 4.120 0.002 0.000 0.310 182 V C -0.027 175.959 176.094 -0.179 0.000 1.207 182 V CA -1.101 61.158 62.300 -0.068 0.000 1.059 182 V CB 1.714 33.541 31.823 0.007 0.000 1.079 182 V HN 1.220 nan 8.190 nan 0.000 0.446 183 H N -0.089 118.978 119.070 -0.005 0.000 2.567 183 H HA 0.637 5.195 4.556 0.003 0.000 0.345 183 H C 0.839 176.149 175.328 -0.030 0.000 1.169 183 H CA -0.299 55.734 56.048 -0.025 0.000 1.227 183 H CB 1.774 31.532 29.762 -0.005 0.000 1.607 183 H HN 0.632 nan 8.280 nan 0.000 0.534 184 L N 0.763 122.000 121.223 0.025 0.000 2.081 184 L HA -0.258 4.083 4.340 0.002 0.000 0.212 184 L C 2.012 178.989 176.870 0.180 0.000 1.080 184 L CA 1.497 56.322 54.840 -0.025 0.000 0.754 184 L CB -0.342 41.522 42.059 -0.326 0.000 0.893 184 L HN 0.661 nan 8.230 nan 0.000 0.433 185 N N 0.023 118.811 118.700 0.148 0.000 2.205 185 N HA -0.216 4.525 4.740 0.002 0.000 0.186 185 N C 1.385 176.968 175.510 0.121 0.000 1.015 185 N CA 1.335 54.464 53.050 0.132 0.000 0.862 185 N CB -0.059 38.470 38.487 0.070 0.000 0.986 185 N HN 0.271 nan 8.380 nan 0.000 0.429 186 D N -0.409 120.070 120.400 0.132 0.000 2.310 186 D HA -0.050 4.591 4.640 0.002 0.000 0.212 186 D C 1.224 177.589 176.300 0.109 0.000 0.965 186 D CA 0.604 54.670 54.000 0.111 0.000 0.879 186 D CB 0.113 40.981 40.800 0.115 0.000 0.921 186 D HN 0.450 nan 8.370 nan 0.000 0.510 187 L N -0.015 121.292 121.223 0.140 0.000 2.607 187 L HA 0.162 4.504 4.340 0.002 0.000 0.228 187 L C 1.981 178.886 176.870 0.058 0.000 1.123 187 L CA -0.217 54.700 54.840 0.130 0.000 0.890 187 L CB 0.178 42.372 42.059 0.226 0.000 1.103 187 L HN -0.121 nan 8.230 nan 0.000 0.468 188 I N 0.701 121.298 120.570 0.044 0.000 2.361 188 I HA -0.243 3.928 4.170 0.002 0.000 0.251 188 I C 1.381 177.455 176.117 -0.071 0.000 1.133 188 I CA 1.758 63.025 61.300 -0.055 0.000 1.413 188 I CB -0.016 37.980 38.000 -0.007 0.000 1.073 188 I HN 0.204 nan 8.210 nan 0.000 0.424 189 D N 0.345 120.734 120.400 -0.018 0.000 2.402 189 D HA 0.081 4.723 4.640 0.002 0.000 0.216 189 D C 0.302 176.604 176.300 0.003 0.000 1.128 189 D CA 0.094 54.086 54.000 -0.014 0.000 0.833 189 D CB 0.189 40.990 40.800 0.001 0.000 0.971 189 D HN 0.351 nan 8.370 nan 0.000 0.503 190 E N 0.910 121.116 120.200 0.010 0.000 2.318 190 E HA 0.201 4.552 4.350 0.002 0.000 0.265 190 E C 0.303 176.907 176.600 0.008 0.000 1.069 190 E CA -0.283 56.140 56.400 0.039 0.000 0.893 190 E CB 1.475 31.210 29.700 0.059 0.000 1.076 190 E HN -0.042 nan 8.360 nan 0.000 0.414 191 K N 1.798 122.215 120.400 0.029 0.000 2.338 191 K HA 0.258 4.579 4.320 0.002 0.000 0.290 191 K C -0.074 176.536 176.600 0.018 0.000 1.069 191 K CA 0.087 56.384 56.287 0.016 0.000 0.941 191 K CB 0.078 32.594 32.500 0.027 0.000 1.023 191 K HN 0.270 nan 8.250 nan 0.000 0.477 192 I N 4.722 125.292 120.570 0.000 0.000 2.336 192 I HA 0.184 4.355 4.170 0.002 0.000 0.292 192 I C -0.162 175.983 176.117 0.046 0.000 0.991 192 I CA -0.770 60.542 61.300 0.020 0.000 1.227 192 I CB 1.068 39.061 38.000 -0.012 0.000 1.366 192 I HN 0.315 nan 8.210 nan 0.000 0.466 193 L N 7.435 128.711 121.223 0.089 0.000 2.261 193 L HA 0.455 4.796 4.340 0.002 0.000 0.289 193 L C -0.354 176.637 176.870 0.201 0.000 1.059 193 L CA -0.302 54.616 54.840 0.129 0.000 0.816 193 L CB 0.427 42.565 42.059 0.132 0.000 1.191 193 L HN 0.409 nan 8.230 nan 0.000 0.431 194 L N 4.370 125.690 121.223 0.161 0.000 2.360 194 L HA 0.623 4.965 4.340 0.002 0.000 0.271 194 L C -0.605 176.418 176.870 0.255 0.000 1.057 194 L CA -0.817 54.105 54.840 0.135 0.000 0.803 194 L CB 1.377 43.454 42.059 0.030 0.000 1.207 194 L HN 0.493 nan 8.230 nan 0.000 0.445 195 Y N 0.597 120.996 120.300 0.165 0.000 2.677 195 Y HA 0.678 5.229 4.550 0.002 0.000 0.334 195 Y C -3.183 172.867 175.900 0.251 0.000 1.196 195 Y CA -2.306 55.900 58.100 0.178 0.000 1.059 195 Y CB 0.712 39.276 38.460 0.173 0.000 1.315 195 Y HN 0.253 nan 8.280 nan 0.000 0.455 196 P HA 0.229 nan 4.420 nan 0.000 0.297 196 P C 0.103 177.519 177.300 0.193 0.000 1.307 196 P CA -0.240 63.062 63.100 0.337 0.000 0.773 196 P CB 1.578 33.458 31.700 0.300 0.000 1.265 197 S N -2.663 113.130 115.700 0.155 0.000 2.556 197 S HA 0.075 4.546 4.470 0.002 0.000 0.216 197 S C 0.902 175.551 174.600 0.083 0.000 0.970 197 S CA -0.213 58.050 58.200 0.105 0.000 0.912 197 S CB -1.133 62.121 63.200 0.091 0.000 0.790 197 S HN 0.566 nan 8.310 nan 0.000 0.504 198 S N 1.907 117.661 115.700 0.092 0.000 2.596 198 S HA 0.390 4.861 4.470 0.002 0.000 0.260 198 S C -2.790 171.844 174.600 0.057 0.000 1.336 198 S CA -1.058 57.184 58.200 0.070 0.000 0.993 198 S CB -0.866 62.379 63.200 0.074 0.000 0.923 198 S HN 0.138 nan 8.310 nan 0.000 0.567 199 P HA 0.097 nan 4.420 nan 0.000 0.263 199 P C -0.341 176.979 177.300 0.034 0.000 1.175 199 P CA 0.195 63.313 63.100 0.031 0.000 0.761 199 P CB 0.266 31.978 31.700 0.020 0.000 0.794 200 K N 4.219 124.635 120.400 0.028 0.000 2.154 200 K HA 0.348 4.669 4.320 0.002 0.000 0.264 200 K C -2.005 174.605 176.600 0.017 0.000 1.008 200 K CA -1.635 54.668 56.287 0.026 0.000 0.937 200 K CB -0.238 32.274 32.500 0.020 0.000 1.002 200 K HN 0.387 nan 8.250 nan 0.000 0.469 201 P HA 0.167 nan 4.420 nan 0.000 0.278 201 P C -0.707 176.622 177.300 0.048 0.000 1.238 201 P CA -0.282 62.834 63.100 0.027 0.000 0.794 201 P CB 0.749 32.460 31.700 0.018 0.000 0.955 202 N N 0.384 119.123 118.700 0.066 0.000 3.574 202 N HA 0.114 4.856 4.740 0.002 0.000 0.340 202 N C 0.288 175.885 175.510 0.145 0.000 1.650 202 N CA -0.769 52.347 53.050 0.109 0.000 0.762 202 N CB -0.533 38.021 38.487 0.112 0.000 2.206 202 N HN 0.153 nan 8.380 nan 0.000 0.621 203 F N 1.106 121.059 119.950 0.006 0.000 2.216 203 F HA -0.057 4.471 4.527 0.002 0.000 0.300 203 F C 2.286 178.050 175.800 -0.061 0.000 1.085 203 F CA 2.143 60.125 58.000 -0.030 0.000 1.326 203 F CB -0.393 38.529 39.000 -0.128 0.000 1.027 203 F HN 0.573 nan 8.300 nan 0.000 0.497 204 S N -1.433 114.175 115.700 -0.153 0.000 2.383 204 S HA -0.178 4.294 4.470 0.002 0.000 0.227 204 S C 1.961 176.470 174.600 -0.151 0.000 1.026 204 S CA 1.504 59.579 58.200 -0.209 0.000 0.981 204 S CB -1.242 61.909 63.200 -0.081 0.000 0.818 204 S HN 0.403 nan 8.310 nan 0.000 0.472 205 T N 1.150 115.665 114.554 -0.065 0.000 2.720 205 T HA -0.153 4.198 4.350 0.002 0.000 0.268 205 T C 1.678 176.351 174.700 -0.044 0.000 1.037 205 T CA 1.941 64.022 62.100 -0.031 0.000 1.144 205 T CB -0.673 68.202 68.868 0.013 0.000 0.864 205 T HN 0.782 nan 8.240 nan 0.000 0.444 206 H N 0.773 119.748 119.070 -0.158 0.000 2.357 206 H HA 0.048 4.606 4.556 0.002 0.000 0.301 206 H C 2.058 177.242 175.328 -0.241 0.000 1.082 206 H CA 1.150 57.100 56.048 -0.164 0.000 1.342 206 H CB -0.544 29.145 29.762 -0.123 0.000 1.389 206 H HN 0.104 nan 8.280 nan 0.000 0.511 207 V N 0.457 120.073 119.914 -0.497 0.000 2.287 207 V HA -0.292 3.829 4.120 0.002 0.000 0.248 207 V C 2.383 178.393 176.094 -0.141 0.000 1.053 207 V CA 1.925 63.971 62.300 -0.425 0.000 1.027 207 V CB -0.466 31.121 31.823 -0.394 0.000 0.646 207 V HN 0.499 nan 8.190 nan 0.000 0.447 208 M N -0.201 119.361 119.600 -0.064 0.000 2.296 208 M HA -0.077 4.404 4.480 0.002 0.000 0.265 208 M C 1.990 178.303 176.300 0.020 0.000 1.064 208 M CA 1.235 56.567 55.300 0.055 0.000 1.109 208 M CB -1.586 31.012 32.600 -0.004 0.000 1.396 208 M HN 0.397 nan 8.290 nan 0.000 0.430 209 N N 0.983 119.632 118.700 -0.085 0.000 2.084 209 N HA -0.100 4.641 4.740 0.002 0.000 0.190 209 N C 1.700 177.151 175.510 -0.099 0.000 1.030 209 N CA 1.158 54.157 53.050 -0.085 0.000 0.849 209 N CB -0.305 38.120 38.487 -0.103 0.000 1.012 209 N HN 0.212 nan 8.380 nan 0.000 0.423 210 I N 0.510 120.928 120.570 -0.254 0.000 2.163 210 I HA -0.229 3.942 4.170 0.002 0.000 0.243 210 I C 1.920 177.979 176.117 -0.097 0.000 1.085 210 I CA 1.014 62.176 61.300 -0.230 0.000 1.347 210 I CB -1.226 36.507 38.000 -0.445 0.000 1.044 210 I HN -0.022 nan 8.210 nan 0.000 0.408 211 F N 0.937 120.840 119.950 -0.077 0.000 2.095 211 F HA -0.231 4.297 4.527 0.001 0.000 0.298 211 F C 3.045 178.863 175.800 0.030 0.000 1.104 211 F CA 1.996 59.977 58.000 -0.031 0.000 1.232 211 F CB -1.048 37.916 39.000 -0.059 0.000 0.987 211 F HN 0.006 nan 8.300 nan 0.000 0.475 212 S N -0.425 115.390 115.700 0.192 0.000 2.399 212 S HA -0.179 4.292 4.470 0.002 0.000 0.231 212 S C 1.776 176.425 174.600 0.082 0.000 1.022 212 S CA 1.470 59.735 58.200 0.109 0.000 0.983 212 S CB -0.451 62.784 63.200 0.058 0.000 0.803 212 S HN 0.283 nan 8.310 nan 0.000 0.480 213 D N 0.397 120.843 120.400 0.077 0.000 2.182 213 D HA -0.083 4.558 4.640 0.002 0.000 0.201 213 D C 0.814 177.079 176.300 -0.058 0.000 0.986 213 D CA 1.165 55.172 54.000 0.012 0.000 0.847 213 D CB -0.348 40.458 40.800 0.011 0.000 0.942 213 D HN 0.562 nan 8.370 nan 0.000 0.467 214 H N -1.309 117.766 119.070 0.008 0.000 2.507 214 H HA 0.388 4.944 4.556 0.001 0.000 0.294 214 H C 1.290 176.643 175.328 0.041 0.000 1.064 214 H CA 0.326 56.385 56.048 0.019 0.000 1.138 214 H CB 0.328 30.095 29.762 0.008 0.000 1.515 214 H HN 0.097 nan 8.280 nan 0.000 0.547 215 G N 0.624 109.489 108.800 0.110 0.000 2.168 215 G HA2 -0.291 3.670 3.960 0.002 0.000 0.257 215 G HA3 -0.291 3.670 3.960 0.002 0.000 0.257 215 G C -0.077 174.881 174.900 0.096 0.000 0.997 215 G CA 0.265 45.412 45.100 0.080 0.000 0.708 215 G HN 0.342 nan 8.290 nan 0.000 0.520 216 L N -0.562 120.750 121.223 0.149 0.000 2.334 216 L HA 0.738 5.079 4.340 0.002 0.000 0.276 216 L C 0.283 177.201 176.870 0.080 0.000 1.014 216 L CA -0.733 54.194 54.840 0.145 0.000 0.815 216 L CB 2.114 44.351 42.059 0.297 0.000 1.268 216 L HN 0.177 nan 8.230 nan 0.000 0.428 217 E N 3.345 123.533 120.200 -0.021 0.000 2.761 217 E HA 0.321 4.672 4.350 0.002 0.000 0.266 217 E C -2.511 173.983 176.600 -0.177 0.000 1.097 217 E CA -1.686 54.661 56.400 -0.089 0.000 0.773 217 E CB 1.484 31.159 29.700 -0.043 0.000 1.453 217 E HN 0.296 nan 8.360 nan 0.000 0.388 218 P HA 0.006 nan 4.420 nan 0.000 0.264 218 P C 0.560 177.733 177.300 -0.210 0.000 1.193 218 P CA 0.162 63.052 63.100 -0.351 0.000 0.763 218 P CB 1.041 32.363 31.700 -0.631 0.000 0.810 219 T N -0.608 113.863 114.554 -0.138 0.000 3.037 219 T HA 0.088 4.439 4.350 0.002 0.000 0.252 219 T C 0.583 175.240 174.700 -0.072 0.000 1.073 219 T CA 0.160 62.207 62.100 -0.089 0.000 1.091 219 T CB -0.122 68.710 68.868 -0.061 0.000 0.935 219 T HN 0.198 nan 8.240 nan 0.000 0.488 220 K N 2.797 123.153 120.400 -0.075 0.000 2.187 220 K HA 0.429 4.750 4.320 0.002 0.000 0.242 220 K C -0.371 176.199 176.600 -0.051 0.000 1.179 220 K CA -0.267 55.991 56.287 -0.049 0.000 1.097 220 K CB -0.455 32.025 32.500 -0.035 0.000 1.634 220 K HN 0.632 nan 8.250 nan 0.000 0.335 221 I N -1.448 119.095 120.570 -0.045 0.000 2.509 221 I HA 0.483 4.654 4.170 0.002 0.000 0.293 221 I C -0.861 175.253 176.117 -0.005 0.000 1.020 221 I CA -0.998 60.282 61.300 -0.034 0.000 1.088 221 I CB 1.780 39.747 38.000 -0.055 0.000 1.267 221 I HN 0.043 nan 8.210 nan 0.000 0.430 222 N N 4.013 122.723 118.700 0.017 0.000 2.399 222 N HA 0.312 5.053 4.740 0.002 0.000 0.284 222 N C -1.388 174.155 175.510 0.056 0.000 1.025 222 N CA -0.480 52.590 53.050 0.033 0.000 0.885 222 N CB 1.968 40.476 38.487 0.036 0.000 1.339 222 N HN 0.694 nan 8.380 nan 0.000 0.487 223 E N 1.609 121.842 120.200 0.055 0.000 2.180 223 E HA 0.278 4.630 4.350 0.002 0.000 0.283 223 E C -0.054 176.602 176.600 0.094 0.000 1.061 223 E CA -0.615 55.832 56.400 0.079 0.000 0.861 223 E CB 1.022 30.758 29.700 0.060 0.000 1.056 223 E HN 0.451 nan 8.360 nan 0.000 0.407 224 V N 0.771 120.766 119.914 0.136 0.000 2.994 224 V HA 0.396 4.518 4.120 0.002 0.000 0.318 224 V C 1.188 177.372 176.094 0.150 0.000 1.085 224 V CA -0.860 61.514 62.300 0.124 0.000 0.998 224 V CB 2.005 33.894 31.823 0.109 0.000 1.063 224 V HN 0.703 nan 8.190 nan 0.000 0.447 225 R N -0.168 120.399 120.500 0.112 0.000 2.075 225 R HA 0.085 4.426 4.340 0.002 0.000 0.232 225 R C 0.293 176.679 176.300 0.144 0.000 1.126 225 R CA 1.418 57.585 56.100 0.111 0.000 0.963 225 R CB 0.257 30.604 30.300 0.078 0.000 0.858 225 R HN 0.908 nan 8.270 nan 0.000 0.435 226 E N -1.796 118.475 120.200 0.119 0.000 2.430 226 E HA 0.005 4.356 4.350 0.002 0.000 0.279 226 E C 0.076 176.611 176.600 -0.108 0.000 1.003 226 E CA -0.288 56.166 56.400 0.091 0.000 0.801 226 E CB 1.400 31.143 29.700 0.072 0.000 1.313 226 E HN -0.116 nan 8.360 nan 0.000 0.459 227 V N 1.845 121.578 119.914 -0.302 0.000 2.332 227 V HA -0.290 3.831 4.120 0.002 0.000 0.248 227 V C 2.232 178.097 176.094 -0.383 0.000 1.055 227 V CA 2.856 64.698 62.300 -0.764 0.000 1.038 227 V CB -0.246 31.233 31.823 -0.574 0.000 0.651 227 V HN 0.626 nan 8.190 nan 0.000 0.450 228 Q N -0.521 119.182 119.800 -0.162 0.000 2.124 228 Q HA -0.213 4.128 4.340 0.002 0.000 0.202 228 Q C 2.221 178.181 176.000 -0.066 0.000 0.977 228 Q CA 2.248 57.999 55.803 -0.086 0.000 0.850 228 Q CB -0.819 27.915 28.738 -0.007 0.000 0.901 228 Q HN 0.612 nan 8.270 nan 0.000 0.429 229 L N 0.970 122.162 121.223 -0.052 0.000 1.989 229 L HA -0.196 4.146 4.340 0.002 0.000 0.211 229 L C 2.767 179.619 176.870 -0.029 0.000 1.071 229 L CA 1.430 56.258 54.840 -0.020 0.000 0.749 229 L CB -0.699 41.366 42.059 0.010 0.000 0.890 229 L HN 0.333 nan 8.230 nan 0.000 0.431 230 A N 0.038 122.814 122.820 -0.073 0.000 1.873 230 A HA -0.233 4.088 4.320 0.002 0.000 0.218 230 A C 2.174 179.734 177.584 -0.040 0.000 1.193 230 A CA 1.851 53.865 52.037 -0.038 0.000 0.629 230 A CB -0.915 18.038 19.000 -0.079 0.000 0.826 230 A HN 0.406 nan 8.150 nan 0.000 0.447 231 L N -0.866 120.301 121.223 -0.094 0.000 2.083 231 L HA -0.106 4.235 4.340 0.002 0.000 0.209 231 L C 2.853 179.698 176.870 -0.043 0.000 1.083 231 L CA 1.052 55.847 54.840 -0.075 0.000 0.752 231 L CB -0.977 41.026 42.059 -0.093 0.000 0.899 231 L HN 0.512 nan 8.230 nan 0.000 0.433 232 G N 0.350 109.133 108.800 -0.028 0.000 2.418 232 G HA2 -0.199 3.763 3.960 0.002 0.000 0.217 232 G HA3 -0.199 3.763 3.960 0.002 0.000 0.217 232 G C 1.633 176.544 174.900 0.018 0.000 1.158 232 G CA 0.572 45.673 45.100 0.001 0.000 0.771 232 G HN 0.236 nan 8.290 nan 0.000 0.545 233 L N 0.173 121.405 121.223 0.016 0.000 2.109 233 L HA -0.010 4.332 4.340 0.002 0.000 0.207 233 L C 2.953 179.844 176.870 0.036 0.000 1.086 233 L CA 0.084 54.941 54.840 0.028 0.000 0.760 233 L CB -0.430 41.647 42.059 0.029 0.000 0.910 233 L HN 0.063 nan 8.230 nan 0.000 0.437 234 V N 0.570 120.501 119.914 0.028 0.000 2.255 234 V HA -0.342 3.780 4.120 0.002 0.000 0.247 234 V C 2.794 178.937 176.094 0.082 0.000 1.051 234 V CA 2.038 64.359 62.300 0.035 0.000 1.018 234 V CB -0.996 30.821 31.823 -0.010 0.000 0.641 234 V HN 0.501 nan 8.190 nan 0.000 0.445 235 A N -0.344 122.512 122.820 0.060 0.000 2.076 235 A HA -0.039 4.282 4.320 0.002 0.000 0.220 235 A C 2.161 179.866 177.584 0.203 0.000 1.160 235 A CA 1.902 54.008 52.037 0.116 0.000 0.653 235 A CB -0.530 18.499 19.000 0.048 0.000 0.801 235 A HN 0.643 nan 8.150 nan 0.000 0.455 236 A N -2.136 120.753 122.820 0.115 0.000 2.275 236 A HA 0.444 4.765 4.320 0.002 0.000 0.212 236 A C 1.625 179.226 177.584 0.029 0.000 1.201 236 A CA 1.077 53.160 52.037 0.077 0.000 0.843 236 A CB -0.625 18.404 19.000 0.049 0.000 0.873 236 A HN 1.842 nan 8.150 nan 0.000 0.492 237 G N -0.716 108.098 108.800 0.023 0.000 2.130 237 G HA2 -0.183 3.778 3.960 0.002 0.000 0.216 237 G HA3 -0.183 3.778 3.960 0.002 0.000 0.216 237 G C 0.446 175.343 174.900 -0.005 0.000 0.999 237 G CA 0.393 45.463 45.100 -0.050 0.000 0.686 237 G HN 0.415 nan 8.290 nan 0.000 0.515 238 E N -0.230 119.984 120.200 0.023 0.000 2.385 238 E HA 0.363 4.714 4.350 0.002 0.000 0.194 238 E C 1.508 178.130 176.600 0.037 0.000 1.013 238 E CA 1.185 57.600 56.400 0.026 0.000 0.866 238 E CB 0.694 30.411 29.700 0.028 0.000 0.832 238 E HN 1.218 nan 8.360 nan 0.000 0.500 239 G N 1.047 109.877 108.800 0.050 0.000 2.441 239 G HA2 0.174 4.135 3.960 0.002 0.000 0.222 239 G HA3 0.174 4.135 3.960 0.002 0.000 0.222 239 G C -1.232 173.690 174.900 0.037 0.000 1.254 239 G CA -0.325 44.809 45.100 0.056 0.000 0.959 239 G HN 0.111 nan 8.290 nan 0.000 0.474 240 I N -2.507 118.072 120.570 0.015 0.000 3.108 240 I HA 0.937 5.108 4.170 0.002 0.000 0.312 240 I C -0.413 175.732 176.117 0.046 0.000 1.095 240 I CA -1.034 60.255 61.300 -0.017 0.000 1.000 240 I CB 2.163 40.103 38.000 -0.100 0.000 1.229 240 I HN 0.775 nan 8.210 nan 0.000 0.454 241 S N 1.871 117.612 115.700 0.068 0.000 2.579 241 S HA 0.745 5.217 4.470 0.002 0.000 0.272 241 S C -1.344 173.372 174.600 0.193 0.000 1.141 241 S CA -0.537 57.762 58.200 0.165 0.000 0.843 241 S CB 1.695 65.025 63.200 0.217 0.000 1.122 241 S HN 0.520 nan 8.310 nan 0.000 0.468 242 L N 3.251 124.628 121.223 0.256 0.000 2.296 242 L HA 0.719 5.060 4.340 0.002 0.000 0.286 242 L C -0.315 176.827 176.870 0.454 0.000 1.023 242 L CA -0.396 54.598 54.840 0.256 0.000 0.812 242 L CB 1.579 43.727 42.059 0.149 0.000 1.223 242 L HN 0.507 nan 8.230 nan 0.000 0.421 243 V N 1.522 121.678 119.914 0.404 0.000 3.040 243 V HA 0.793 4.914 4.120 0.002 0.000 0.312 243 V C -2.750 173.496 176.094 0.252 0.000 1.115 243 V CA -2.677 59.866 62.300 0.405 0.000 0.998 243 V CB 1.967 33.961 31.823 0.285 0.000 1.042 243 V HN 0.461 nan 8.190 nan 0.000 0.433 244 P HA 0.305 nan 4.420 nan 0.000 0.271 244 P C 0.721 177.994 177.300 -0.043 0.000 1.218 244 P CA 0.439 63.548 63.100 0.016 0.000 0.780 244 P CB 1.043 32.680 31.700 -0.105 0.000 0.901 245 A N 2.566 125.356 122.820 -0.050 0.000 1.940 245 A HA -0.201 4.120 4.320 0.002 0.000 0.219 245 A C 2.065 179.555 177.584 -0.158 0.000 1.176 245 A CA 2.329 54.300 52.037 -0.110 0.000 0.631 245 A CB -1.799 17.156 19.000 -0.075 0.000 0.814 245 A HN 0.623 nan 8.150 nan 0.000 0.446 246 S N -1.174 114.470 115.700 -0.094 0.000 2.442 246 S HA -0.121 4.350 4.470 0.002 0.000 0.236 246 S C 1.579 176.116 174.600 -0.106 0.000 1.007 246 S CA 1.646 59.811 58.200 -0.058 0.000 0.965 246 S CB -1.082 62.132 63.200 0.022 0.000 0.773 246 S HN 0.472 nan 8.310 nan 0.000 0.504 247 T N 2.439 116.866 114.554 -0.212 0.000 3.025 247 T HA -0.047 4.304 4.350 0.002 0.000 0.270 247 T C 1.530 175.935 174.700 -0.491 0.000 1.126 247 T CA 1.019 62.870 62.100 -0.416 0.000 1.105 247 T CB -0.406 68.258 68.868 -0.341 0.000 0.884 247 T HN 0.581 nan 8.240 nan 0.000 0.522 248 Q N 0.617 120.069 119.800 -0.580 0.000 2.576 248 Q HA -0.032 4.309 4.340 0.002 0.000 0.218 248 Q C 2.190 178.029 176.000 -0.268 0.000 0.983 248 Q CA 0.518 55.922 55.803 -0.665 0.000 0.920 248 Q CB -0.152 28.232 28.738 -0.588 0.000 0.973 248 Q HN 0.392 nan 8.270 nan 0.000 0.528 249 S N 0.334 115.929 115.700 -0.174 0.000 2.474 249 S HA -0.019 4.452 4.470 0.002 0.000 0.235 249 S C 0.762 175.349 174.600 -0.021 0.000 0.997 249 S CA 0.565 58.746 58.200 -0.032 0.000 0.949 249 S CB 0.094 63.368 63.200 0.123 0.000 0.766 249 S HN 0.296 nan 8.310 nan 0.000 0.517 250 I N 2.425 122.930 120.570 -0.107 0.000 2.312 250 I HA 0.259 4.430 4.170 0.002 0.000 0.290 250 I C -0.381 175.784 176.117 0.079 0.000 1.008 250 I CA -0.404 60.873 61.300 -0.038 0.000 1.226 250 I CB 0.873 38.788 38.000 -0.141 0.000 1.371 250 I HN 0.002 nan 8.210 nan 0.000 0.468 251 Q N 7.503 127.350 119.800 0.078 0.000 2.331 251 Q HA 0.646 4.987 4.340 0.002 0.000 0.267 251 Q C -0.984 175.053 176.000 0.062 0.000 1.006 251 Q CA -0.564 55.301 55.803 0.104 0.000 0.818 251 Q CB 3.231 32.018 28.738 0.082 0.000 1.276 251 Q HN 0.608 nan 8.270 nan 0.000 0.450 252 L N 1.635 122.877 121.223 0.031 0.000 2.370 252 L HA 0.506 4.847 4.340 0.002 0.000 0.266 252 L C -0.053 176.836 176.870 0.031 0.000 1.002 252 L CA -1.188 53.675 54.840 0.037 0.000 0.818 252 L CB 1.419 43.484 42.059 0.009 0.000 1.325 252 L HN 0.483 nan 8.230 nan 0.000 0.418 253 F N 3.177 123.099 119.950 -0.046 0.000 2.612 253 F HA -0.033 4.496 4.527 0.003 0.000 0.389 253 F C 1.187 176.919 175.800 -0.114 0.000 1.055 253 F CA 0.582 58.546 58.000 -0.060 0.000 1.232 253 F CB 0.047 39.028 39.000 -0.033 0.000 1.044 253 F HN 0.646 nan 8.300 nan 0.000 0.560 254 N N 2.730 120.903 118.700 -0.877 0.000 2.708 254 N HA -0.268 4.473 4.740 0.002 0.000 0.251 254 N C -0.846 174.315 175.510 -0.581 0.000 1.123 254 N CA 1.089 53.657 53.050 -0.803 0.000 0.739 254 N CB -1.456 36.508 38.487 -0.872 0.000 1.113 254 N HN 0.533 nan 8.380 nan 0.000 0.561 255 L N 0.096 121.089 121.223 -0.384 0.000 2.272 255 L HA 0.594 4.935 4.340 0.002 0.000 0.289 255 L C 0.023 176.654 176.870 -0.398 0.000 1.032 255 L CA -0.252 54.371 54.840 -0.362 0.000 0.810 255 L CB 1.727 43.602 42.059 -0.307 0.000 1.205 255 L HN 0.042 nan 8.230 nan 0.000 0.422 256 S N 3.991 119.451 115.700 -0.400 0.000 2.500 256 S HA 0.606 5.077 4.470 0.002 0.000 0.301 256 S C -1.281 173.112 174.600 -0.345 0.000 1.092 256 S CA -0.375 57.647 58.200 -0.297 0.000 1.030 256 S CB 0.523 63.615 63.200 -0.179 0.000 1.031 256 S HN 0.445 nan 8.310 nan 0.000 0.483 257 Y N 2.881 123.146 120.300 -0.059 0.000 2.335 257 Y HA 0.497 5.048 4.550 0.002 0.000 0.339 257 Y C 0.069 175.945 175.900 -0.040 0.000 0.987 257 Y CA -0.674 57.399 58.100 -0.045 0.000 1.140 257 Y CB 1.260 39.694 38.460 -0.043 0.000 1.173 257 Y HN 0.309 nan 8.280 nan 0.000 0.486 258 V N 6.510 126.480 119.914 0.095 0.000 2.417 258 V HA 0.384 4.505 4.120 0.002 0.000 0.291 258 V C -2.159 173.953 176.094 0.030 0.000 1.024 258 V CA -2.436 59.887 62.300 0.038 0.000 0.861 258 V CB 1.587 33.411 31.823 0.000 0.000 0.985 258 V HN 0.571 nan 8.190 nan 0.000 0.436 259 P HA 0.193 nan 4.420 nan 0.000 0.269 259 P C -0.837 176.431 177.300 -0.052 0.000 1.209 259 P CA -0.088 63.002 63.100 -0.018 0.000 0.776 259 P CB 0.979 32.664 31.700 -0.025 0.000 0.876 260 L N 2.910 124.091 121.223 -0.071 0.000 2.309 260 L HA 0.279 4.620 4.340 0.002 0.000 0.282 260 L C 1.827 178.600 176.870 -0.162 0.000 1.036 260 L CA -0.582 54.184 54.840 -0.124 0.000 0.806 260 L CB 0.987 42.972 42.059 -0.124 0.000 1.220 260 L HN 0.295 nan 8.230 nan 0.000 0.429 261 L N 0.935 121.987 121.223 -0.285 0.000 2.341 261 L HA 0.033 4.375 4.340 0.002 0.000 0.214 261 L C 0.353 177.106 176.870 -0.195 0.000 1.115 261 L CA 0.254 54.905 54.840 -0.315 0.000 0.820 261 L CB -0.106 41.595 42.059 -0.596 0.000 0.944 261 L HN 0.643 nan 8.230 nan 0.000 0.452 262 D N 1.312 121.617 120.400 -0.158 0.000 2.434 262 D HA -0.007 4.635 4.640 0.002 0.000 0.252 262 D C -1.530 174.773 176.300 0.004 0.000 1.185 262 D CA -0.836 53.158 54.000 -0.010 0.000 0.886 262 D CB 1.204 41.947 40.800 -0.095 0.000 1.148 262 D HN 0.013 nan 8.370 nan 0.000 0.483 263 P HA -0.124 nan 4.420 nan 0.000 0.216 263 P C 0.461 177.792 177.300 0.052 0.000 1.150 263 P CA 1.046 64.171 63.100 0.041 0.000 0.837 263 P CB 0.321 32.051 31.700 0.051 0.000 0.786 264 D N -1.217 119.250 120.400 0.111 0.000 2.336 264 D HA 0.162 4.803 4.640 0.002 0.000 0.228 264 D C 0.431 176.788 176.300 0.094 0.000 1.120 264 D CA 0.048 54.126 54.000 0.129 0.000 0.839 264 D CB -0.525 40.377 40.800 0.169 0.000 0.932 264 D HN 0.037 nan 8.370 nan 0.000 0.509 265 A N 1.508 124.321 122.820 -0.012 0.000 2.990 265 A HA 0.421 4.742 4.320 0.002 0.000 0.282 265 A C 0.466 178.041 177.584 -0.015 0.000 1.688 265 A CA -0.262 51.718 52.037 -0.094 0.000 1.391 265 A CB -1.275 17.626 19.000 -0.166 0.000 1.112 265 A HN 0.359 nan 8.150 nan 0.000 0.588 266 I N -2.458 118.143 120.570 0.052 0.000 3.042 266 I HA 0.781 4.952 4.170 0.002 0.000 0.310 266 I C -0.339 175.925 176.117 0.245 0.000 1.117 266 I CA -0.781 60.576 61.300 0.096 0.000 1.003 266 I CB 2.602 40.637 38.000 0.059 0.000 1.228 266 I HN 0.039 nan 8.210 nan 0.000 0.443 267 T N 3.616 118.272 114.554 0.170 0.000 3.068 267 T HA 0.534 4.885 4.350 0.002 0.000 0.364 267 T C -2.717 171.954 174.700 -0.049 0.000 1.161 267 T CA -1.597 60.567 62.100 0.106 0.000 1.155 267 T CB 0.667 69.680 68.868 0.241 0.000 1.060 267 T HN 0.458 nan 8.240 nan 0.000 0.513 268 P HA 0.312 nan 4.420 nan 0.000 0.269 268 P C -0.578 176.529 177.300 -0.322 0.000 1.209 268 P CA -0.190 62.752 63.100 -0.262 0.000 0.776 268 P CB 0.552 32.029 31.700 -0.373 0.000 0.876 269 I N 2.965 123.337 120.570 -0.330 0.000 2.378 269 I HA 0.338 4.509 4.170 0.002 0.000 0.291 269 I C -0.411 175.571 176.117 -0.225 0.000 0.992 269 I CA -0.631 60.588 61.300 -0.136 0.000 1.154 269 I CB 0.853 38.873 38.000 0.032 0.000 1.315 269 I HN 0.304 nan 8.210 nan 0.000 0.448 270 Y N 5.810 126.215 120.300 0.174 0.000 2.485 270 Y HA 0.564 5.116 4.550 0.002 0.000 0.345 270 Y C -0.135 175.852 175.900 0.146 0.000 0.998 270 Y CA -0.852 57.348 58.100 0.168 0.000 1.059 270 Y CB 2.028 40.588 38.460 0.167 0.000 1.234 270 Y HN 0.394 nan 8.280 nan 0.000 0.461 271 I N 2.348 123.057 120.570 0.231 0.000 2.392 271 I HA 0.783 4.955 4.170 0.002 0.000 0.295 271 I C -0.825 175.286 176.117 -0.010 0.000 0.985 271 I CA -0.534 60.725 61.300 -0.069 0.000 1.221 271 I CB 0.762 38.695 38.000 -0.111 0.000 1.366 271 I HN 0.779 nan 8.210 nan 0.000 0.467 272 A N 7.556 130.313 122.820 -0.106 0.000 2.342 272 A HA 0.779 5.100 4.320 0.002 0.000 0.323 272 A C -0.937 176.600 177.584 -0.079 0.000 1.125 272 A CA -0.423 51.589 52.037 -0.042 0.000 0.785 272 A CB 1.498 20.482 19.000 -0.027 0.000 1.221 272 A HN 0.746 nan 8.150 nan 0.000 0.463 273 V N -0.219 119.664 119.914 -0.052 0.000 3.181 273 V HA 0.668 4.789 4.120 0.002 0.000 0.308 273 V C -0.164 175.912 176.094 -0.030 0.000 1.214 273 V CA -1.421 60.858 62.300 -0.035 0.000 1.053 273 V CB 1.363 33.175 31.823 -0.019 0.000 1.069 273 V HN 0.953 nan 8.190 nan 0.000 0.441 274 R N 1.438 121.931 120.500 -0.012 0.000 2.640 274 R HA 0.073 4.414 4.340 0.002 0.000 0.270 274 R C 1.334 177.615 176.300 -0.033 0.000 1.024 274 R CA 0.563 56.655 56.100 -0.014 0.000 1.085 274 R CB 0.037 30.340 30.300 0.004 0.000 0.963 274 R HN 0.930 nan 8.270 nan 0.000 0.426 275 N N 2.225 120.903 118.700 -0.037 0.000 2.060 275 N HA -0.196 4.546 4.740 0.002 0.000 0.195 275 N C 0.659 176.130 175.510 -0.066 0.000 1.028 275 N CA 1.922 54.939 53.050 -0.056 0.000 0.861 275 N CB 0.172 38.634 38.487 -0.042 0.000 1.029 275 N HN 0.454 nan 8.380 nan 0.000 0.428 276 M N 0.638 120.217 119.600 -0.036 0.000 2.549 276 M HA 0.195 4.676 4.480 0.002 0.000 0.273 276 M C -0.144 176.161 176.300 0.008 0.000 1.213 276 M CA -0.213 55.072 55.300 -0.025 0.000 0.976 276 M CB -0.564 32.029 32.600 -0.011 0.000 1.457 276 M HN 0.073 nan 8.290 nan 0.000 0.485 277 E N 3.028 123.236 120.200 0.013 0.000 2.417 277 E HA -0.031 4.321 4.350 0.002 0.000 0.261 277 E C 0.397 177.120 176.600 0.205 0.000 1.000 277 E CA 0.707 57.166 56.400 0.098 0.000 0.919 277 E CB 0.472 30.239 29.700 0.112 0.000 0.955 277 E HN 0.522 nan 8.360 nan 0.000 0.455 278 E N 1.982 122.333 120.200 0.251 0.000 2.789 278 E HA 0.108 4.460 4.350 0.002 0.000 0.217 278 E C -0.250 176.485 176.600 0.225 0.000 0.970 278 E CA -0.332 56.274 56.400 0.343 0.000 1.201 278 E CB 0.418 30.240 29.700 0.203 0.000 1.069 278 E HN 0.278 nan 8.360 nan 0.000 0.499 279 S N 1.805 117.625 115.700 0.200 0.000 2.537 279 S HA -0.019 4.452 4.470 0.002 0.000 0.286 279 S C 1.571 176.187 174.600 0.028 0.000 1.299 279 S CA 0.586 58.863 58.200 0.129 0.000 1.067 279 S CB 0.971 64.292 63.200 0.201 0.000 0.864 279 S HN 0.381 nan 8.310 nan 0.000 0.494 280 T N 3.722 118.229 114.554 -0.079 0.000 2.803 280 T HA -0.179 4.173 4.350 0.002 0.000 0.269 280 T C 1.356 176.001 174.700 -0.091 0.000 1.052 280 T CA 1.485 63.488 62.100 -0.162 0.000 1.136 280 T CB -0.766 67.954 68.868 -0.247 0.000 0.864 280 T HN 0.757 nan 8.240 nan 0.000 0.467 281 Y N 1.399 121.710 120.300 0.019 0.000 2.207 281 Y HA -0.011 4.540 4.550 0.002 0.000 0.287 281 Y C 2.487 178.463 175.900 0.127 0.000 1.156 281 Y CA 0.554 58.678 58.100 0.040 0.000 1.182 281 Y CB -0.451 38.016 38.460 0.011 0.000 0.979 281 Y HN 0.224 nan 8.280 nan 0.000 0.521 282 I N -1.644 119.051 120.570 0.209 0.000 2.400 282 I HA -0.253 3.918 4.170 0.002 0.000 0.248 282 I C 2.226 178.339 176.117 -0.006 0.000 1.109 282 I CA 1.000 62.389 61.300 0.147 0.000 1.425 282 I CB -1.627 36.523 38.000 0.249 0.000 1.094 282 I HN 0.247 nan 8.210 nan 0.000 0.425 283 Y N 1.650 121.615 120.300 -0.559 0.000 2.165 283 Y HA -0.299 4.252 4.550 0.002 0.000 0.286 283 Y C 2.948 178.711 175.900 -0.228 0.000 1.155 283 Y CA 2.165 59.715 58.100 -0.917 0.000 1.164 283 Y CB -0.274 37.389 38.460 -1.329 0.000 0.978 283 Y HN 0.113 nan 8.280 nan 0.000 0.513 284 S N -0.179 115.487 115.700 -0.056 0.000 2.368 284 S HA -0.179 4.292 4.470 0.002 0.000 0.224 284 S C 2.035 176.714 174.600 0.130 0.000 1.029 284 S CA 1.255 59.499 58.200 0.075 0.000 0.988 284 S CB -0.802 62.654 63.200 0.425 0.000 0.838 284 S HN 0.517 nan 8.310 nan 0.000 0.462 285 L N 0.735 122.010 121.223 0.086 0.000 2.012 285 L HA -0.048 4.294 4.340 0.002 0.000 0.210 285 L C 2.089 178.939 176.870 -0.032 0.000 1.073 285 L CA 2.174 56.876 54.840 -0.230 0.000 0.748 285 L CB -1.217 40.598 42.059 -0.407 0.000 0.891 285 L HN 0.512 nan 8.230 nan 0.000 0.431 286 Y N 0.305 120.549 120.300 -0.092 0.000 2.181 286 Y HA -0.212 4.339 4.550 0.002 0.000 0.288 286 Y C 2.476 178.293 175.900 -0.138 0.000 1.146 286 Y CA 1.954 60.030 58.100 -0.040 0.000 1.164 286 Y CB -0.054 38.481 38.460 0.125 0.000 0.982 286 Y HN 0.280 nan 8.280 nan 0.000 0.515 287 E N -0.745 119.309 120.200 -0.243 0.000 2.150 287 E HA -0.133 4.218 4.350 0.002 0.000 0.193 287 E C 2.180 178.666 176.600 -0.190 0.000 0.985 287 E CA 1.539 57.761 56.400 -0.298 0.000 0.814 287 E CB -0.533 28.924 29.700 -0.404 0.000 0.752 287 E HN 0.475 nan 8.360 nan 0.000 0.466 288 T N 1.461 115.948 114.554 -0.112 0.000 2.777 288 T HA -0.061 4.290 4.350 0.002 0.000 0.266 288 T C 2.111 176.753 174.700 -0.096 0.000 1.040 288 T CA 0.816 62.888 62.100 -0.047 0.000 1.141 288 T CB -0.174 68.731 68.868 0.062 0.000 0.868 288 T HN 0.123 nan 8.240 nan 0.000 0.444 289 I N 0.919 121.382 120.570 -0.179 0.000 2.163 289 I HA -0.237 3.934 4.170 0.002 0.000 0.243 289 I C 2.772 178.663 176.117 -0.378 0.000 1.085 289 I CA 1.502 62.630 61.300 -0.287 0.000 1.347 289 I CB -0.375 37.381 38.000 -0.406 0.000 1.044 289 I HN 0.144 nan 8.210 nan 0.000 0.408 290 R N 0.114 120.374 120.500 -0.400 0.000 2.092 290 R HA -0.211 4.130 4.340 0.002 0.000 0.231 290 R C 2.313 178.580 176.300 -0.055 0.000 1.119 290 R CA 1.338 57.275 56.100 -0.271 0.000 0.970 290 R CB -0.357 29.782 30.300 -0.268 0.000 0.864 290 R HN 0.307 nan 8.270 nan 0.000 0.440 291 Q N 1.016 120.787 119.800 -0.049 0.000 2.050 291 Q HA -0.120 4.222 4.340 0.002 0.000 0.202 291 Q C 1.915 177.966 176.000 0.085 0.000 0.980 291 Q CA 1.498 57.312 55.803 0.020 0.000 0.840 291 Q CB -0.061 28.673 28.738 -0.007 0.000 0.898 291 Q HN 0.169 nan 8.270 nan 0.000 0.424 292 I N 0.001 120.618 120.570 0.079 0.000 2.226 292 I HA -0.261 3.911 4.170 0.002 0.000 0.245 292 I C 1.929 178.186 176.117 0.234 0.000 1.100 292 I CA 1.401 62.776 61.300 0.125 0.000 1.374 292 I CB -1.313 36.752 38.000 0.107 0.000 1.057 292 I HN 0.258 nan 8.210 nan 0.000 0.413 293 Y N 1.241 121.561 120.300 0.035 0.000 2.145 293 Y HA -0.183 4.368 4.550 0.002 0.000 0.286 293 Y C 2.721 178.646 175.900 0.043 0.000 1.145 293 Y CA 1.138 59.291 58.100 0.089 0.000 1.148 293 Y CB -1.253 37.288 38.460 0.135 0.000 0.981 293 Y HN 0.147 nan 8.280 nan 0.000 0.507 294 A N -0.973 121.975 122.820 0.212 0.000 1.908 294 A HA -0.289 4.032 4.320 0.002 0.000 0.218 294 A C 2.167 179.789 177.584 0.063 0.000 1.181 294 A CA 1.836 53.941 52.037 0.114 0.000 0.627 294 A CB -1.456 17.600 19.000 0.094 0.000 0.818 294 A HN 0.569 nan 8.150 nan 0.000 0.445 295 Y N 0.069 120.351 120.300 -0.030 0.000 2.224 295 Y HA -0.166 4.385 4.550 0.002 0.000 0.289 295 Y C 2.337 178.151 175.900 -0.144 0.000 1.146 295 Y CA 2.142 60.200 58.100 -0.070 0.000 1.182 295 Y CB -0.023 38.403 38.460 -0.057 0.000 0.983 295 Y HN 0.404 nan 8.280 nan 0.000 0.524 296 E N -0.164 119.995 120.200 -0.068 0.000 2.358 296 E HA 0.065 4.416 4.350 0.002 0.000 0.195 296 E C 1.470 177.796 176.600 -0.456 0.000 1.010 296 E CA 0.942 57.118 56.400 -0.374 0.000 0.856 296 E CB -0.258 28.978 29.700 -0.772 0.000 0.795 296 E HN 0.495 nan 8.360 nan 0.000 0.504 297 G N -0.599 108.044 108.800 -0.261 0.000 2.132 297 G HA2 -0.231 3.730 3.960 0.002 0.000 0.234 297 G HA3 -0.231 3.730 3.960 0.002 0.000 0.234 297 G C -0.186 174.721 174.900 0.012 0.000 0.989 297 G CA 0.095 45.114 45.100 -0.135 0.000 0.676 297 G HN 0.118 nan 8.290 nan 0.000 0.522 298 F N 1.594 121.507 119.950 -0.062 0.000 2.379 298 F HA 0.545 5.073 4.527 0.002 0.000 0.332 298 F C 1.423 177.242 175.800 0.032 0.000 1.096 298 F CA -0.970 56.978 58.000 -0.086 0.000 1.105 298 F CB 0.808 39.615 39.000 -0.322 0.000 1.189 298 F HN -0.056 nan 8.300 nan 0.000 0.515 299 T N 2.747 117.445 114.554 0.241 0.000 2.908 299 T HA -0.002 4.349 4.350 0.002 0.000 0.301 299 T C 0.188 175.049 174.700 0.268 0.000 1.019 299 T CA -0.065 62.145 62.100 0.183 0.000 1.152 299 T CB -0.177 68.756 68.868 0.108 0.000 0.966 299 T HN 0.399 nan 8.240 nan 0.000 0.540 300 E N 4.406 124.723 120.200 0.194 0.000 2.360 300 E HA 0.128 4.480 4.350 0.002 0.000 0.269 300 E C -1.782 174.869 176.600 0.084 0.000 1.022 300 E CA -1.548 54.935 56.400 0.137 0.000 0.887 300 E CB 0.413 30.155 29.700 0.070 0.000 0.990 300 E HN 0.431 nan 8.360 nan 0.000 0.426 301 P HA 0.107 nan 4.420 nan 0.000 0.270 301 P C -2.567 174.798 177.300 0.109 0.000 1.223 301 P CA -1.221 61.900 63.100 0.034 0.000 0.785 301 P CB -0.292 31.370 31.700 -0.063 0.000 0.923 302 P HA 0.085 nan 4.420 nan 0.000 0.269 302 P C -0.269 177.200 177.300 0.282 0.000 1.217 302 P CA 0.181 63.386 63.100 0.174 0.000 0.783 302 P CB 0.060 31.832 31.700 0.121 0.000 0.898 303 N N 0.666 119.501 118.700 0.225 0.000 2.454 303 N HA -0.075 4.667 4.740 0.002 0.000 0.254 303 N C 0.472 176.177 175.510 0.325 0.000 1.228 303 N CA -0.026 53.198 53.050 0.291 0.000 0.900 303 N CB 0.249 38.861 38.487 0.208 0.000 1.089 303 N HN 0.593 nan 8.380 nan 0.000 0.449 304 W N 3.404 124.841 121.300 0.227 0.000 2.539 304 W HA 0.217 4.879 4.660 0.002 0.000 0.299 304 W C 0.331 176.938 176.519 0.146 0.000 1.165 304 W CA 0.391 57.819 57.345 0.138 0.000 1.400 304 W CB -0.361 29.246 29.460 0.246 0.000 1.123 304 W HN 0.390 nan 8.180 nan 0.000 0.533 305 L N 0.000 121.576 121.223 0.589 0.000 2.949 305 L HA 0.000 4.341 4.340 0.002 0.000 0.249 305 L CA 0.000 55.046 54.840 0.343 0.000 0.813 305 L CB 0.000 42.221 42.059 0.269 0.000 0.961 305 L HN 0.000 nan 8.230 nan 0.000 0.502