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 2gu7_1_B DATA FIRST_RESID 4 DATA SEQUENCE SIKTPEDIEK MRVAGRLAAE VLEMIEPYVK PGVSTGELDR ICNDYIVNEQ DATA SEQUENCE HAVSACLGYH GYPKSVCISI NEVVCHGIPD DAKLLKDGDI VNIDVTVIKD DATA SEQUENCE GFHGDTSKMF IVGKPTIMGE RLCRITQESL YLALRMVKPG INLREIGAAI DATA SEQUENCE QKFVEAEGFS VVREYCGHGI GRGFHEEPQV LHYDSRETNV VLKPGMTFTI DATA SEQUENCE EPMVNAGKKE IRTMKDGWTV KTKDRSLSAQ YEHTIVVTDN GCEILTLRKD DATA SEQUENCE DTIPAIISHD E 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.651 174.600 0.085 0.000 1.055 4 S CA 0.000 58.245 58.200 0.075 0.000 1.107 4 S CB 0.000 63.254 63.200 0.090 0.000 0.593 5 I N 3.917 124.532 120.570 0.075 0.000 2.378 5 I HA 0.510 4.678 4.170 -0.004 0.000 0.291 5 I C 0.025 176.188 176.117 0.076 0.000 0.992 5 I CA -0.794 60.549 61.300 0.071 0.000 1.154 5 I CB 1.574 39.606 38.000 0.053 0.000 1.315 5 I HN 0.527 nan 8.210 nan 0.000 0.448 6 K N 3.744 124.190 120.400 0.076 0.000 2.174 6 K HA 0.398 4.716 4.320 -0.004 0.000 0.275 6 K C 0.457 177.078 176.600 0.035 0.000 1.015 6 K CA -0.335 55.996 56.287 0.072 0.000 0.933 6 K CB 0.839 33.378 32.500 0.064 0.000 1.025 6 K HN 0.749 nan 8.250 nan 0.000 0.463 7 T N -0.082 114.490 114.554 0.030 0.000 2.788 7 T HA 0.174 4.522 4.350 -0.004 0.000 0.287 7 T C -1.731 172.956 174.700 -0.021 0.000 1.007 7 T CA -1.549 60.557 62.100 0.010 0.000 1.005 7 T CB 0.661 69.540 68.868 0.018 0.000 1.012 7 T HN 0.260 nan 8.240 nan 0.000 0.530 8 P HA -0.076 nan 4.420 nan 0.000 0.216 8 P C 1.239 178.501 177.300 -0.064 0.000 1.150 8 P CA 0.992 64.069 63.100 -0.039 0.000 0.837 8 P CB 0.043 31.727 31.700 -0.026 0.000 0.786 9 E N -0.631 119.534 120.200 -0.058 0.000 2.072 9 E HA -0.154 4.194 4.350 -0.004 0.000 0.191 9 E C 1.661 178.161 176.600 -0.167 0.000 0.985 9 E CA 1.253 57.605 56.400 -0.080 0.000 0.801 9 E CB -1.045 28.631 29.700 -0.039 0.000 0.750 9 E HN 0.266 nan 8.360 nan 0.000 0.452 10 D N -0.169 120.123 120.400 -0.180 0.000 2.183 10 D HA -0.045 4.593 4.640 -0.004 0.000 0.203 10 D C 1.825 177.851 176.300 -0.457 0.000 0.969 10 D CA 0.599 54.352 54.000 -0.412 0.000 0.842 10 D CB -0.073 40.648 40.800 -0.132 0.000 0.957 10 D HN 0.171 nan 8.370 nan 0.000 0.484 11 I N 0.497 120.934 120.570 -0.222 0.000 2.315 11 I HA -0.214 3.954 4.170 -0.004 0.000 0.248 11 I C 2.256 178.264 176.117 -0.182 0.000 1.117 11 I CA 0.865 62.065 61.300 -0.166 0.000 1.404 11 I CB -0.051 37.895 38.000 -0.090 0.000 1.071 11 I HN -0.087 nan 8.210 nan 0.000 0.419 12 E N 1.723 121.818 120.200 -0.175 0.000 2.110 12 E HA -0.214 4.134 4.350 -0.004 0.000 0.193 12 E C 2.014 178.506 176.600 -0.179 0.000 0.988 12 E CA 1.595 57.909 56.400 -0.142 0.000 0.804 12 E CB -0.048 29.586 29.700 -0.109 0.000 0.745 12 E HN 0.293 nan 8.360 nan 0.000 0.458 13 K N -0.584 119.632 120.400 -0.307 0.000 2.148 13 K HA -0.056 4.261 4.320 -0.004 0.000 0.204 13 K C 2.045 178.483 176.600 -0.270 0.000 1.050 13 K CA 1.248 57.333 56.287 -0.338 0.000 0.942 13 K CB -0.085 32.027 32.500 -0.647 0.000 0.724 13 K HN 0.213 nan 8.250 nan 0.000 0.446 14 M N 0.492 119.901 119.600 -0.318 0.000 2.175 14 M HA -0.111 4.367 4.480 -0.004 0.000 0.264 14 M C 1.937 178.200 176.300 -0.062 0.000 1.063 14 M CA 1.526 56.754 55.300 -0.120 0.000 1.119 14 M CB -0.709 31.834 32.600 -0.096 0.000 1.377 14 M HN 0.111 nan 8.290 nan 0.000 0.415 15 R N -0.370 120.079 120.500 -0.085 0.000 2.073 15 R HA -0.106 4.232 4.340 -0.004 0.000 0.234 15 R C 2.257 178.539 176.300 -0.031 0.000 1.134 15 R CA 1.340 57.408 56.100 -0.054 0.000 0.952 15 R CB -0.668 29.595 30.300 -0.061 0.000 0.850 15 R HN 0.215 nan 8.270 nan 0.000 0.433 16 V N 1.104 120.996 119.914 -0.037 0.000 2.255 16 V HA -0.285 3.833 4.120 -0.004 0.000 0.247 16 V C 2.497 178.597 176.094 0.010 0.000 1.051 16 V CA 2.122 64.415 62.300 -0.012 0.000 1.018 16 V CB -0.830 30.983 31.823 -0.016 0.000 0.641 16 V HN 0.431 nan 8.190 nan 0.000 0.445 17 A N 0.400 123.231 122.820 0.017 0.000 1.902 17 A HA -0.064 4.254 4.320 -0.004 0.000 0.217 17 A C 2.413 180.020 177.584 0.037 0.000 1.181 17 A CA 1.893 53.952 52.037 0.036 0.000 0.623 17 A CB -1.225 17.814 19.000 0.066 0.000 0.818 17 A HN 0.546 nan 8.150 nan 0.000 0.443 18 G N -0.492 108.328 108.800 0.032 0.000 2.418 18 G HA2 -0.220 3.737 3.960 -0.004 0.000 0.217 18 G HA3 -0.220 3.737 3.960 -0.004 0.000 0.217 18 G C 1.766 176.693 174.900 0.045 0.000 1.158 18 G CA 0.883 46.007 45.100 0.039 0.000 0.771 18 G HN 0.576 nan 8.290 nan 0.000 0.545 19 R N -0.237 120.283 120.500 0.033 0.000 2.075 19 R HA 0.105 4.442 4.340 -0.004 0.000 0.232 19 R C 2.601 178.938 176.300 0.062 0.000 1.126 19 R CA 0.814 56.939 56.100 0.041 0.000 0.963 19 R CB -0.423 29.894 30.300 0.029 0.000 0.858 19 R HN 0.325 nan 8.270 nan 0.000 0.435 20 L N 0.089 121.349 121.223 0.062 0.000 2.056 20 L HA -0.124 4.214 4.340 -0.004 0.000 0.207 20 L C 2.703 179.627 176.870 0.089 0.000 1.078 20 L CA 1.169 56.059 54.840 0.083 0.000 0.749 20 L CB -0.635 41.463 42.059 0.065 0.000 0.901 20 L HN 0.243 nan 8.230 nan 0.000 0.433 21 A N 0.229 123.090 122.820 0.069 0.000 1.902 21 A HA -0.185 4.133 4.320 -0.004 0.000 0.217 21 A C 2.546 180.178 177.584 0.080 0.000 1.181 21 A CA 1.828 53.906 52.037 0.068 0.000 0.623 21 A CB -0.716 18.319 19.000 0.058 0.000 0.818 21 A HN 0.400 nan 8.150 nan 0.000 0.443 22 A N -0.381 122.491 122.820 0.087 0.000 1.902 22 A HA -0.193 4.125 4.320 -0.004 0.000 0.217 22 A C 2.041 179.676 177.584 0.084 0.000 1.181 22 A CA 1.832 53.926 52.037 0.096 0.000 0.623 22 A CB -0.586 18.474 19.000 0.100 0.000 0.818 22 A HN 0.692 nan 8.150 nan 0.000 0.443 23 E N -0.061 120.190 120.200 0.084 0.000 2.118 23 E HA -0.156 4.192 4.350 -0.004 0.000 0.195 23 E C 1.841 178.451 176.600 0.018 0.000 0.992 23 E CA 1.534 57.981 56.400 0.078 0.000 0.804 23 E CB -0.177 29.608 29.700 0.143 0.000 0.741 23 E HN 0.324 nan 8.360 nan 0.000 0.458 24 V N 1.417 121.354 119.914 0.039 0.000 2.287 24 V HA -0.288 3.830 4.120 -0.004 0.000 0.248 24 V C 2.479 178.564 176.094 -0.014 0.000 1.053 24 V CA 1.669 63.952 62.300 -0.028 0.000 1.027 24 V CB -0.459 31.392 31.823 0.047 0.000 0.646 24 V HN 0.372 nan 8.190 nan 0.000 0.447 25 L N -0.595 120.669 121.223 0.069 0.000 2.141 25 L HA -0.172 4.166 4.340 -0.004 0.000 0.209 25 L C 2.551 179.528 176.870 0.178 0.000 1.094 25 L CA 1.537 56.476 54.840 0.165 0.000 0.763 25 L CB -0.564 41.595 42.059 0.166 0.000 0.908 25 L HN 0.410 nan 8.230 nan 0.000 0.437 26 E N -0.354 119.902 120.200 0.094 0.000 2.072 26 E HA -0.233 4.115 4.350 -0.004 0.000 0.190 26 E C 2.214 178.842 176.600 0.047 0.000 0.982 26 E CA 1.013 57.462 56.400 0.083 0.000 0.803 26 E CB -0.084 29.649 29.700 0.055 0.000 0.755 26 E HN 0.318 nan 8.360 nan 0.000 0.453 27 M N 0.987 120.559 119.600 -0.048 0.000 2.086 27 M HA -0.140 4.338 4.480 -0.004 0.000 0.261 27 M C 2.182 178.494 176.300 0.020 0.000 1.067 27 M CA 1.327 56.554 55.300 -0.121 0.000 1.116 27 M CB -0.323 31.967 32.600 -0.517 0.000 1.348 27 M HN 0.134 nan 8.290 nan 0.000 0.407 28 I N 1.298 121.866 120.570 -0.005 0.000 2.756 28 I HA -0.178 3.990 4.170 -0.004 0.000 0.262 28 I C 2.118 178.286 176.117 0.085 0.000 1.225 28 I CA 1.008 62.338 61.300 0.049 0.000 1.472 28 I CB -0.597 37.340 38.000 -0.106 0.000 1.094 28 I HN 0.309 nan 8.210 nan 0.000 0.454 29 E N 1.191 121.446 120.200 0.091 0.000 2.095 29 E HA -0.249 4.099 4.350 -0.004 0.000 0.212 29 E C -0.229 176.383 176.600 0.019 0.000 1.044 29 E CA 2.475 58.952 56.400 0.128 0.000 0.857 29 E CB -1.722 28.096 29.700 0.197 0.000 0.764 29 E HN 0.325 nan 8.360 nan 0.000 0.462 30 P HA -0.121 nan 4.420 nan 0.000 0.219 30 P C 0.850 177.979 177.300 -0.286 0.000 1.146 30 P CA 1.208 64.177 63.100 -0.219 0.000 0.808 30 P CB -0.270 31.201 31.700 -0.382 0.000 0.779 31 Y N -1.616 118.632 120.300 -0.087 0.000 2.561 31 Y HA 0.025 4.573 4.550 -0.003 0.000 0.291 31 Y C 1.007 176.833 175.900 -0.124 0.000 1.141 31 Y CA -0.077 57.966 58.100 -0.095 0.000 1.303 31 Y CB -0.729 37.670 38.460 -0.102 0.000 1.015 31 Y HN -0.305 nan 8.280 nan 0.000 0.547 32 V N 4.118 124.002 119.914 -0.050 0.000 2.370 32 V HA 0.153 4.271 4.120 -0.004 0.000 0.257 32 V C -0.088 175.975 176.094 -0.053 0.000 1.064 32 V CA -0.256 61.966 62.300 -0.131 0.000 0.975 32 V CB -0.765 30.844 31.823 -0.356 0.000 1.067 32 V HN 0.296 nan 8.190 nan 0.000 0.485 33 K N 5.191 125.573 120.400 -0.030 0.000 2.597 33 K HA 0.566 4.884 4.320 -0.004 0.000 0.282 33 K C -3.325 173.272 176.600 -0.006 0.000 0.975 33 K CA -1.943 54.337 56.287 -0.011 0.000 0.867 33 K CB 1.987 34.479 32.500 -0.014 0.000 1.465 33 K HN 0.181 nan 8.250 nan 0.000 0.417 34 P HA -0.043 nan 4.420 nan 0.000 0.262 34 P C 0.569 177.870 177.300 0.001 0.000 1.182 34 P CA 1.611 64.712 63.100 0.002 0.000 0.761 34 P CB 0.641 32.343 31.700 0.004 0.000 0.795 35 G N 1.520 110.321 108.800 0.002 0.000 2.279 35 G HA2 -0.237 3.721 3.960 -0.004 0.000 0.223 35 G HA3 -0.237 3.721 3.960 -0.004 0.000 0.223 35 G C 0.057 174.959 174.900 0.003 0.000 1.015 35 G CA 0.017 45.118 45.100 0.003 0.000 0.621 35 G HN 0.689 nan 8.290 nan 0.000 0.506 36 V N 2.774 122.689 119.914 0.002 0.000 2.811 36 V HA 0.587 4.705 4.120 -0.004 0.000 0.302 36 V C 1.048 177.139 176.094 -0.005 0.000 1.063 36 V CA 0.732 63.033 62.300 0.003 0.000 1.088 36 V CB 1.489 33.315 31.823 0.005 0.000 0.982 36 V HN 1.402 nan 8.190 nan 0.000 0.485 37 S N 3.150 118.846 115.700 -0.006 0.000 2.616 37 S HA 0.246 4.714 4.470 -0.004 0.000 0.277 37 S C 1.164 175.755 174.600 -0.014 0.000 1.234 37 S CA 0.105 58.301 58.200 -0.008 0.000 1.028 37 S CB 1.418 64.614 63.200 -0.006 0.000 0.988 37 S HN 1.105 nan 8.310 nan 0.000 0.522 38 T N -0.646 113.904 114.554 -0.008 0.000 2.995 38 T HA 0.073 4.421 4.350 -0.004 0.000 0.269 38 T C 1.863 176.559 174.700 -0.007 0.000 1.091 38 T CA 0.936 63.032 62.100 -0.007 0.000 1.128 38 T CB -1.049 67.827 68.868 0.013 0.000 0.891 38 T HN 0.816 nan 8.240 nan 0.000 0.492 39 G N 1.076 109.871 108.800 -0.008 0.000 2.408 39 G HA2 -0.137 3.821 3.960 -0.004 0.000 0.217 39 G HA3 -0.137 3.821 3.960 -0.004 0.000 0.217 39 G C 1.520 176.404 174.900 -0.026 0.000 1.150 39 G CA 0.801 45.893 45.100 -0.013 0.000 0.776 39 G HN 0.542 nan 8.290 nan 0.000 0.542 40 E N 0.552 120.734 120.200 -0.031 0.000 2.047 40 E HA -0.005 4.343 4.350 -0.004 0.000 0.191 40 E C 2.549 179.104 176.600 -0.075 0.000 0.987 40 E CA 0.606 56.978 56.400 -0.046 0.000 0.799 40 E CB -0.449 29.231 29.700 -0.034 0.000 0.752 40 E HN 0.413 nan 8.360 nan 0.000 0.449 41 L N 0.470 121.650 121.223 -0.072 0.000 2.042 41 L HA -0.213 4.125 4.340 -0.004 0.000 0.210 41 L C 2.314 179.131 176.870 -0.087 0.000 1.076 41 L CA 1.863 56.641 54.840 -0.103 0.000 0.749 41 L CB -0.584 41.418 42.059 -0.095 0.000 0.893 41 L HN 0.260 nan 8.230 nan 0.000 0.432 42 D N -0.070 120.304 120.400 -0.043 0.000 2.123 42 D HA -0.200 4.438 4.640 -0.004 0.000 0.196 42 D C 2.325 178.608 176.300 -0.030 0.000 0.992 42 D CA 1.340 55.331 54.000 -0.014 0.000 0.833 42 D CB 0.117 40.924 40.800 0.011 0.000 0.954 42 D HN 0.093 nan 8.370 nan 0.000 0.455 43 R N -0.190 120.283 120.500 -0.046 0.000 2.081 43 R HA -0.051 4.287 4.340 -0.004 0.000 0.235 43 R C 2.583 178.841 176.300 -0.070 0.000 1.131 43 R CA 1.220 57.290 56.100 -0.050 0.000 0.960 43 R CB -0.370 29.900 30.300 -0.051 0.000 0.856 43 R HN 0.362 nan 8.270 nan 0.000 0.436 44 I N 0.188 120.684 120.570 -0.124 0.000 2.163 44 I HA -0.374 3.794 4.170 -0.004 0.000 0.243 44 I C 2.465 178.515 176.117 -0.112 0.000 1.085 44 I CA 1.126 62.312 61.300 -0.190 0.000 1.347 44 I CB -0.410 37.349 38.000 -0.402 0.000 1.044 44 I HN 0.270 nan 8.210 nan 0.000 0.408 45 C N 0.299 119.546 119.300 -0.088 0.000 2.432 45 C HA -0.167 4.290 4.460 -0.004 0.000 0.277 45 C C 2.733 177.746 174.990 0.037 0.000 1.249 45 C CA 1.153 60.157 59.018 -0.023 0.000 1.725 45 C CB -1.470 26.260 27.740 -0.016 0.000 2.028 45 C HN 0.578 nan 8.230 nan 0.000 0.477 46 N N 0.750 119.459 118.700 0.014 0.000 2.188 46 N HA -0.144 4.594 4.740 -0.004 0.000 0.184 46 N C 1.092 176.605 175.510 0.005 0.000 1.018 46 N CA 1.359 54.419 53.050 0.016 0.000 0.858 46 N CB -0.272 38.219 38.487 0.007 0.000 0.989 46 N HN 0.458 nan 8.380 nan 0.000 0.426 47 D N -0.126 120.273 120.400 -0.001 0.000 2.144 47 D HA -0.163 4.475 4.640 -0.004 0.000 0.199 47 D C 1.585 177.876 176.300 -0.016 0.000 0.984 47 D CA 0.813 54.802 54.000 -0.018 0.000 0.834 47 D CB -0.471 40.317 40.800 -0.020 0.000 0.955 47 D HN 0.369 nan 8.370 nan 0.000 0.465 48 Y N 1.115 121.362 120.300 -0.088 0.000 2.163 48 Y HA -0.121 4.427 4.550 -0.004 0.000 0.288 48 Y C 2.303 178.150 175.900 -0.088 0.000 1.136 48 Y CA 1.129 59.180 58.100 -0.081 0.000 1.147 48 Y CB -0.273 38.150 38.460 -0.062 0.000 0.987 48 Y HN -0.108 nan 8.280 nan 0.000 0.509 49 I N -1.302 119.312 120.570 0.074 0.000 2.163 49 I HA -0.340 3.828 4.170 -0.004 0.000 0.243 49 I C 2.099 178.154 176.117 -0.103 0.000 1.085 49 I CA 1.486 62.789 61.300 0.004 0.000 1.347 49 I CB -0.520 37.500 38.000 0.033 0.000 1.044 49 I HN 0.065 nan 8.210 nan 0.000 0.408 50 V N 0.704 120.554 119.914 -0.106 0.000 2.273 50 V HA -0.204 3.914 4.120 -0.004 0.000 0.242 50 V C 1.831 177.754 176.094 -0.285 0.000 1.035 50 V CA 2.215 64.431 62.300 -0.139 0.000 1.013 50 V CB -0.906 30.871 31.823 -0.078 0.000 0.652 50 V HN 0.431 nan 8.190 nan 0.000 0.452 51 N N -0.395 118.137 118.700 -0.280 0.000 2.270 51 N HA -0.096 4.642 4.740 -0.004 0.000 0.181 51 N C 1.664 176.827 175.510 -0.577 0.000 1.016 51 N CA 1.110 53.949 53.050 -0.351 0.000 0.870 51 N CB 0.112 38.488 38.487 -0.185 0.000 0.979 51 N HN 0.584 nan 8.380 nan 0.000 0.431 52 E N 0.164 120.010 120.200 -0.590 0.000 2.364 52 E HA 0.063 4.411 4.350 -0.004 0.000 0.203 52 E C 1.213 177.504 176.600 -0.514 0.000 0.888 52 E CA 0.242 56.278 56.400 -0.607 0.000 0.989 52 E CB 0.372 29.581 29.700 -0.818 0.000 0.985 52 E HN 0.319 nan 8.360 nan 0.000 0.499 53 Q N -0.073 119.454 119.800 -0.455 0.000 2.384 53 Q HA 0.059 4.397 4.340 -0.004 0.000 0.207 53 Q C -0.537 175.434 176.000 -0.047 0.000 0.904 53 Q CA 0.072 55.769 55.803 -0.176 0.000 0.933 53 Q CB 0.239 28.924 28.738 -0.089 0.000 1.077 53 Q HN 0.329 nan 8.270 nan 0.000 0.522 54 H N -0.659 118.360 119.070 -0.086 0.000 2.692 54 H HA -0.168 4.385 4.556 -0.004 0.000 0.316 54 H C -0.461 174.844 175.328 -0.040 0.000 1.176 54 H CA 0.409 56.424 56.048 -0.056 0.000 1.142 54 H CB -1.403 28.329 29.762 -0.050 0.000 1.475 54 H HN 0.414 nan 8.280 nan 0.000 0.423 55 A N -0.127 122.691 122.820 -0.003 0.000 2.443 55 A HA 0.899 5.217 4.320 -0.004 0.000 0.278 55 A C -0.097 177.474 177.584 -0.022 0.000 1.252 55 A CA -0.191 51.843 52.037 -0.005 0.000 0.816 55 A CB 1.548 20.543 19.000 -0.008 0.000 1.369 55 A HN 0.693 nan 8.150 nan 0.000 0.446 56 V N -2.075 117.819 119.914 -0.033 0.000 2.876 56 V HA 0.804 4.922 4.120 -0.004 0.000 0.312 56 V C 0.052 176.124 176.094 -0.036 0.000 1.085 56 V CA -0.295 61.987 62.300 -0.029 0.000 0.945 56 V CB 1.296 33.102 31.823 -0.027 0.000 1.017 56 V HN 1.250 nan 8.190 nan 0.000 0.428 57 S N 2.332 118.028 115.700 -0.007 0.000 2.531 57 S HA 0.567 5.034 4.470 -0.004 0.000 0.279 57 S C 1.229 175.831 174.600 0.004 0.000 1.305 57 S CA 0.158 58.363 58.200 0.008 0.000 1.058 57 S CB 1.093 64.326 63.200 0.055 0.000 0.899 57 S HN 1.709 nan 8.310 nan 0.000 0.493 58 A N 3.397 126.189 122.820 -0.046 0.000 2.072 58 A HA 0.063 4.381 4.320 -0.004 0.000 0.216 58 A C 1.918 179.591 177.584 0.149 0.000 1.156 58 A CA 0.847 52.850 52.037 -0.055 0.000 0.701 58 A CB -0.920 17.865 19.000 -0.359 0.000 0.816 58 A HN 1.101 nan 8.150 nan 0.000 0.458 59 C N -2.119 117.296 119.300 0.191 0.000 2.799 59 C HA 0.341 4.799 4.460 -0.004 0.000 0.267 59 C C 2.022 177.238 174.990 0.377 0.000 1.257 59 C CA 0.036 59.247 59.018 0.321 0.000 1.702 59 C CB -1.525 26.339 27.740 0.206 0.000 1.934 59 C HN 0.399 nan 8.230 nan 0.000 0.594 60 L N 2.900 124.285 121.223 0.270 0.000 2.197 60 L HA 0.048 4.386 4.340 -0.004 0.000 0.215 60 L C 1.989 178.956 176.870 0.163 0.000 1.095 60 L CA 2.352 57.315 54.840 0.205 0.000 0.764 60 L CB -0.777 41.348 42.059 0.110 0.000 0.897 60 L HN 0.469 nan 8.230 nan 0.000 0.436 61 G N -3.452 105.467 108.800 0.199 0.000 2.945 61 G HA2 -0.084 3.874 3.960 -0.004 0.000 0.225 61 G HA3 -0.084 3.874 3.960 -0.004 0.000 0.225 61 G C -0.181 174.828 174.900 0.182 0.000 1.046 61 G CA -0.182 45.003 45.100 0.142 0.000 0.842 61 G HN 0.242 nan 8.290 nan 0.000 0.543 62 Y N 2.733 123.113 120.300 0.133 0.000 2.852 62 Y HA -0.038 4.511 4.550 -0.002 0.000 0.343 62 Y C 1.247 177.188 175.900 0.068 0.000 1.280 62 Y CA 0.573 58.737 58.100 0.107 0.000 1.604 62 Y CB -0.900 37.615 38.460 0.093 0.000 1.216 62 Y HN 0.559 nan 8.280 nan 0.000 0.541 63 H N 3.089 121.893 119.070 -0.442 0.000 2.690 63 H HA -0.243 4.312 4.556 -0.003 0.000 0.309 63 H C 1.414 176.570 175.328 -0.286 0.000 1.138 63 H CA 0.278 56.103 56.048 -0.371 0.000 1.142 63 H CB -1.275 28.269 29.762 -0.362 0.000 1.410 63 H HN 1.159 nan 8.280 nan 0.000 0.409 64 G N -0.411 108.341 108.800 -0.080 0.000 2.155 64 G HA2 -0.411 3.547 3.960 -0.004 0.000 0.257 64 G HA3 -0.411 3.547 3.960 -0.004 0.000 0.257 64 G C 0.045 174.825 174.900 -0.200 0.000 0.983 64 G CA 0.434 45.463 45.100 -0.119 0.000 0.676 64 G HN 0.674 nan 8.290 nan 0.000 0.528 65 Y N 2.192 122.261 120.300 -0.386 0.000 2.721 65 Y HA 0.339 4.887 4.550 -0.004 0.000 0.329 65 Y C -0.507 175.265 175.900 -0.213 0.000 1.211 65 Y CA -0.789 57.023 58.100 -0.480 0.000 1.512 65 Y CB 1.087 39.292 38.460 -0.425 0.000 1.249 65 Y HN 0.090 nan 8.280 nan 0.000 0.549 66 P HA 0.016 nan 4.420 nan 0.000 0.255 66 P C -0.362 176.681 177.300 -0.428 0.000 1.248 66 P CA 0.703 63.535 63.100 -0.447 0.000 0.807 66 P CB 0.661 32.151 31.700 -0.350 0.000 1.150 67 K N -0.671 119.301 120.400 -0.713 0.000 2.393 67 K HA 0.427 4.745 4.320 -0.004 0.000 0.241 67 K C 1.233 177.895 176.600 0.103 0.000 1.055 67 K CA -0.677 55.460 56.287 -0.250 0.000 0.951 67 K CB 0.310 32.696 32.500 -0.190 0.000 1.285 67 K HN -0.273 nan 8.250 nan 0.000 0.500 68 S N -0.399 115.393 115.700 0.153 0.000 2.475 68 S HA 0.065 4.533 4.470 -0.004 0.000 0.224 68 S C 0.718 175.446 174.600 0.214 0.000 1.042 68 S CA -0.145 58.156 58.200 0.169 0.000 0.935 68 S CB 0.294 63.542 63.200 0.081 0.000 0.801 68 S HN 0.471 nan 8.310 nan 0.000 0.509 69 V N -1.683 118.376 119.914 0.241 0.000 3.130 69 V HA 0.681 4.799 4.120 -0.004 0.000 0.310 69 V C -0.942 175.305 176.094 0.255 0.000 1.158 69 V CA -1.360 61.054 62.300 0.190 0.000 1.029 69 V CB 1.229 33.117 31.823 0.109 0.000 1.057 69 V HN 0.101 nan 8.190 nan 0.000 0.436 70 C N 2.515 121.906 119.300 0.152 0.000 2.341 70 C HA 0.760 5.218 4.460 -0.004 0.000 0.338 70 C C 0.020 175.085 174.990 0.125 0.000 1.257 70 C CA -0.309 58.807 59.018 0.164 0.000 1.883 70 C CB -0.092 27.681 27.740 0.055 0.000 2.334 70 C HN 0.764 nan 8.230 nan 0.000 0.524 71 I N 2.994 123.646 120.570 0.138 0.000 2.468 71 I HA 0.274 4.441 4.170 -0.004 0.000 0.284 71 I C -0.312 175.846 176.117 0.068 0.000 1.038 71 I CA 0.302 61.651 61.300 0.081 0.000 1.083 71 I CB 1.328 39.366 38.000 0.063 0.000 1.223 71 I HN 0.575 nan 8.210 nan 0.000 0.443 72 S N 6.984 122.702 115.700 0.031 0.000 2.478 72 S HA 0.659 5.127 4.470 -0.004 0.000 0.312 72 S C -0.335 174.261 174.600 -0.006 0.000 1.094 72 S CA -0.508 57.695 58.200 0.005 0.000 1.081 72 S CB 1.568 64.744 63.200 -0.039 0.000 1.007 72 S HN 0.352 nan 8.310 nan 0.000 0.475 73 I N 3.092 123.661 120.570 -0.002 0.000 2.441 73 I HA 0.350 4.518 4.170 -0.004 0.000 0.295 73 I C 0.789 176.896 176.117 -0.016 0.000 0.994 73 I CA -0.482 60.815 61.300 -0.005 0.000 1.144 73 I CB 1.207 39.210 38.000 0.006 0.000 1.314 73 I HN 0.805 nan 8.210 nan 0.000 0.445 74 N N 3.330 122.017 118.700 -0.022 0.000 1.414 74 N HA -0.340 4.398 4.740 -0.004 0.000 0.142 74 N C 1.190 176.676 175.510 -0.040 0.000 0.587 74 N CA 1.855 54.888 53.050 -0.028 0.000 1.068 74 N CB -0.588 37.890 38.487 -0.015 0.000 1.317 74 N HN 0.863 nan 8.380 nan 0.000 0.463 75 E N 2.298 122.479 120.200 -0.031 0.000 2.409 75 E HA -0.037 4.311 4.350 -0.004 0.000 0.198 75 E C 0.146 176.720 176.600 -0.043 0.000 1.024 75 E CA 0.696 57.074 56.400 -0.036 0.000 0.861 75 E CB -0.083 29.604 29.700 -0.023 0.000 0.788 75 E HN 0.332 nan 8.360 nan 0.000 0.521 76 V N 2.341 122.230 119.914 -0.042 0.000 2.521 76 V HA -0.052 4.066 4.120 -0.004 0.000 0.286 76 V C 1.624 177.663 176.094 -0.092 0.000 1.034 76 V CA -0.126 62.141 62.300 -0.055 0.000 1.045 76 V CB 1.430 33.234 31.823 -0.032 0.000 0.974 76 V HN 0.029 nan 8.190 nan 0.000 0.480 77 V N 4.028 123.864 119.914 -0.129 0.000 2.446 77 V HA -0.019 4.099 4.120 -0.004 0.000 0.244 77 V C 0.787 176.727 176.094 -0.257 0.000 1.039 77 V CA 1.507 63.703 62.300 -0.173 0.000 1.045 77 V CB 0.074 31.796 31.823 -0.168 0.000 0.681 77 V HN 1.101 nan 8.190 nan 0.000 0.459 78 C N -3.511 115.583 119.300 -0.343 0.000 3.216 78 C HA 0.596 5.054 4.460 -0.004 0.000 0.346 78 C C 0.038 174.800 174.990 -0.380 0.000 1.384 78 C CA -0.679 58.087 59.018 -0.419 0.000 1.208 78 C CB 0.969 28.250 27.740 -0.765 0.000 1.483 78 C HN 0.525 nan 8.230 nan 0.000 0.453 79 H N -1.113 117.738 119.070 -0.365 0.000 2.992 79 H HA -0.100 4.453 4.556 -0.004 0.000 0.266 79 H C 0.812 176.157 175.328 0.028 0.000 1.200 79 H CA 1.472 57.289 56.048 -0.385 0.000 1.135 79 H CB -1.850 27.205 29.762 -1.177 0.000 1.282 79 H HN 1.500 nan 8.280 nan 0.000 0.351 80 G N 0.600 109.498 108.800 0.162 0.000 2.340 80 G HA2 0.361 4.319 3.960 -0.004 0.000 0.245 80 G HA3 0.361 4.319 3.960 -0.004 0.000 0.245 80 G C 0.502 175.612 174.900 0.351 0.000 1.294 80 G CA -0.301 44.922 45.100 0.205 0.000 0.896 80 G HN 0.370 nan 8.290 nan 0.000 0.522 81 I N 3.949 124.730 120.570 0.351 0.000 2.315 81 I HA 0.176 4.343 4.170 -0.004 0.000 0.291 81 I C -1.934 174.280 176.117 0.162 0.000 1.006 81 I CA -1.913 59.581 61.300 0.323 0.000 1.265 81 I CB 1.900 40.031 38.000 0.218 0.000 1.387 81 I HN 0.250 nan 8.210 nan 0.000 0.475 82 P HA 0.000 nan 4.420 nan 0.000 0.264 82 P C -1.068 176.247 177.300 0.025 0.000 1.183 82 P CA 0.327 63.467 63.100 0.067 0.000 0.763 82 P CB 0.432 32.165 31.700 0.055 0.000 0.807 83 D N 1.231 121.642 120.400 0.019 0.000 2.990 83 D HA 0.114 4.752 4.640 -0.004 0.000 0.227 83 D C 0.180 176.481 176.300 0.001 0.000 1.249 83 D CA -0.423 53.581 54.000 0.007 0.000 0.891 83 D CB 0.909 41.719 40.800 0.017 0.000 1.647 83 D HN 0.085 nan 8.370 nan 0.000 0.530 84 D N 2.351 122.747 120.400 -0.007 0.000 2.263 84 D HA -0.077 4.561 4.640 -0.004 0.000 0.208 84 D C 1.405 177.703 176.300 -0.003 0.000 0.971 84 D CA 1.016 55.012 54.000 -0.008 0.000 0.867 84 D CB 0.162 40.956 40.800 -0.011 0.000 0.929 84 D HN 0.468 nan 8.370 nan 0.000 0.492 85 A N -0.126 122.694 122.820 0.000 0.000 2.238 85 A HA 0.030 4.348 4.320 -0.004 0.000 0.210 85 A C 1.145 178.733 177.584 0.006 0.000 1.179 85 A CA -0.011 52.028 52.037 0.003 0.000 0.827 85 A CB 0.133 19.135 19.000 0.003 0.000 0.856 85 A HN -0.094 nan 8.150 nan 0.000 0.488 86 K N 1.158 121.563 120.400 0.008 0.000 2.267 86 K HA 0.551 4.869 4.320 -0.004 0.000 0.282 86 K C -0.998 175.606 176.600 0.006 0.000 1.078 86 K CA -0.057 56.237 56.287 0.011 0.000 0.903 86 K CB 0.022 32.533 32.500 0.018 0.000 1.111 86 K HN 0.310 nan 8.250 nan 0.000 0.475 87 L N 5.487 126.713 121.223 0.005 0.000 2.317 87 L HA 0.458 4.796 4.340 -0.004 0.000 0.281 87 L C -0.067 176.804 176.870 0.002 0.000 1.024 87 L CA -1.161 53.680 54.840 0.002 0.000 0.810 87 L CB 1.202 43.263 42.059 0.003 0.000 1.240 87 L HN 0.399 nan 8.230 nan 0.000 0.427 88 L N 3.057 124.279 121.223 -0.001 0.000 2.426 88 L HA 0.294 4.631 4.340 -0.004 0.000 0.271 88 L C 0.056 176.927 176.870 0.003 0.000 1.169 88 L CA -0.055 54.785 54.840 -0.001 0.000 0.836 88 L CB 0.522 42.576 42.059 -0.008 0.000 1.112 88 L HN 0.615 nan 8.230 nan 0.000 0.465 89 K N 0.986 121.390 120.400 0.006 0.000 2.295 89 K HA 0.295 4.612 4.320 -0.004 0.000 0.239 89 K C -1.067 175.539 176.600 0.009 0.000 0.991 89 K CA -1.051 55.240 56.287 0.007 0.000 0.845 89 K CB 1.452 33.956 32.500 0.007 0.000 1.197 89 K HN 0.411 nan 8.250 nan 0.000 0.441 90 D N -0.080 120.325 120.400 0.009 0.000 2.493 90 D HA 0.127 4.765 4.640 -0.004 0.000 0.240 90 D C 0.976 177.284 176.300 0.013 0.000 1.142 90 D CA 2.215 56.222 54.000 0.012 0.000 0.872 90 D CB 0.314 41.120 40.800 0.010 0.000 1.173 90 D HN 0.666 nan 8.370 nan 0.000 0.467 91 G N 3.133 111.943 108.800 0.016 0.000 2.217 91 G HA2 -0.255 3.703 3.960 -0.004 0.000 0.246 91 G HA3 -0.255 3.703 3.960 -0.004 0.000 0.246 91 G C 0.167 175.076 174.900 0.016 0.000 0.990 91 G CA 0.121 45.231 45.100 0.016 0.000 0.627 91 G HN 0.632 nan 8.290 nan 0.000 0.522 92 D N 0.935 121.345 120.400 0.016 0.000 2.400 92 D HA 0.468 5.106 4.640 -0.004 0.000 0.238 92 D C 1.174 177.486 176.300 0.020 0.000 1.157 92 D CA 0.682 54.690 54.000 0.014 0.000 0.889 92 D CB 0.796 41.604 40.800 0.013 0.000 1.199 92 D HN 0.792 nan 8.370 nan 0.000 0.436 93 I N -1.756 118.820 120.570 0.010 0.000 2.406 93 I HA 0.570 4.738 4.170 -0.004 0.000 0.290 93 I C -0.826 175.298 176.117 0.011 0.000 0.999 93 I CA -0.897 60.409 61.300 0.010 0.000 1.124 93 I CB 1.751 39.740 38.000 -0.018 0.000 1.289 93 I HN -0.127 nan 8.210 nan 0.000 0.441 94 V N 5.105 125.048 119.914 0.049 0.000 2.735 94 V HA 0.468 4.586 4.120 -0.004 0.000 0.310 94 V C -0.471 175.676 176.094 0.087 0.000 1.061 94 V CA -0.593 61.743 62.300 0.059 0.000 0.913 94 V CB 1.916 33.780 31.823 0.069 0.000 1.005 94 V HN 0.884 nan 8.190 nan 0.000 0.428 95 N N 3.826 122.543 118.700 0.029 0.000 2.372 95 N HA 0.543 5.281 4.740 -0.004 0.000 0.291 95 N C -1.446 174.103 175.510 0.066 0.000 1.024 95 N CA -0.406 52.642 53.050 -0.005 0.000 0.873 95 N CB 1.775 40.198 38.487 -0.107 0.000 1.206 95 N HN 0.664 nan 8.380 nan 0.000 0.486 96 I N 2.128 122.782 120.570 0.140 0.000 2.382 96 I HA 0.179 4.347 4.170 -0.004 0.000 0.286 96 I C -0.355 175.813 176.117 0.085 0.000 1.002 96 I CA -0.768 60.607 61.300 0.125 0.000 1.135 96 I CB 1.648 39.753 38.000 0.174 0.000 1.288 96 I HN 0.355 nan 8.210 nan 0.000 0.448 97 D N 7.015 127.451 120.400 0.059 0.000 2.303 97 D HA 0.390 5.028 4.640 -0.004 0.000 0.236 97 D C -1.113 175.228 176.300 0.068 0.000 1.068 97 D CA -0.231 53.799 54.000 0.050 0.000 0.830 97 D CB 2.041 42.865 40.800 0.040 0.000 1.109 97 D HN 0.112 nan 8.370 nan 0.000 0.496 98 V N 3.345 123.298 119.914 0.065 0.000 2.495 98 V HA 0.478 4.596 4.120 -0.004 0.000 0.298 98 V C 0.047 176.168 176.094 0.044 0.000 1.031 98 V CA -0.567 61.769 62.300 0.060 0.000 0.871 98 V CB 2.044 33.903 31.823 0.060 0.000 0.988 98 V HN 0.582 nan 8.190 nan 0.000 0.432 99 T N 3.999 118.561 114.554 0.012 0.000 2.890 99 T HA 0.597 4.945 4.350 -0.004 0.000 0.295 99 T C -0.583 174.055 174.700 -0.103 0.000 0.993 99 T CA -0.387 61.664 62.100 -0.081 0.000 0.979 99 T CB 1.582 70.312 68.868 -0.230 0.000 0.967 99 T HN 0.328 nan 8.240 nan 0.000 0.441 100 V N 4.339 124.198 119.914 -0.090 0.000 2.715 100 V HA 0.606 4.724 4.120 -0.004 0.000 0.310 100 V C -0.393 175.600 176.094 -0.168 0.000 1.054 100 V CA -0.971 61.275 62.300 -0.090 0.000 0.928 100 V CB 2.042 33.851 31.823 -0.024 0.000 1.007 100 V HN 0.794 nan 8.190 nan 0.000 0.437 101 I N 3.677 124.127 120.570 -0.199 0.000 2.389 101 I HA 0.572 4.740 4.170 -0.004 0.000 0.288 101 I C -0.568 175.474 176.117 -0.126 0.000 0.999 101 I CA -0.688 60.439 61.300 -0.288 0.000 1.129 101 I CB 1.776 39.541 38.000 -0.392 0.000 1.288 101 I HN 0.447 nan 8.210 nan 0.000 0.444 102 K N 5.045 125.407 120.400 -0.063 0.000 2.541 102 K HA 0.296 4.614 4.320 -0.004 0.000 0.250 102 K C -0.454 176.183 176.600 0.060 0.000 0.950 102 K CA -0.308 55.981 56.287 0.003 0.000 0.805 102 K CB 0.915 33.427 32.500 0.020 0.000 1.166 102 K HN 0.492 nan 8.250 nan 0.000 0.430 103 D N 3.684 124.116 120.400 0.053 0.000 2.772 103 D HA -0.182 4.455 4.640 -0.004 0.000 0.233 103 D C 0.696 177.095 176.300 0.165 0.000 1.143 103 D CA 2.551 56.610 54.000 0.098 0.000 0.700 103 D CB -1.077 39.790 40.800 0.111 0.000 1.076 103 D HN 1.029 nan 8.370 nan 0.000 0.430 104 G N -1.988 106.830 108.800 0.030 0.000 2.225 104 G HA2 -0.292 3.665 3.960 -0.004 0.000 0.254 104 G HA3 -0.292 3.665 3.960 -0.004 0.000 0.254 104 G C 0.281 174.987 174.900 -0.323 0.000 0.988 104 G CA 0.258 45.281 45.100 -0.129 0.000 0.625 104 G HN 0.446 nan 8.290 nan 0.000 0.527 105 F N 0.710 120.625 119.950 -0.058 0.000 2.492 105 F HA 0.753 5.278 4.527 -0.003 0.000 0.327 105 F C 0.686 176.421 175.800 -0.108 0.000 1.079 105 F CA -1.058 56.936 58.000 -0.009 0.000 0.967 105 F CB 1.321 40.337 39.000 0.027 0.000 1.169 105 F HN 0.040 nan 8.300 nan 0.000 0.472 106 H N -0.216 118.914 119.070 0.100 0.000 2.481 106 H HA 0.598 5.152 4.556 -0.004 0.000 0.339 106 H C 0.203 175.538 175.328 0.012 0.000 1.131 106 H CA -0.753 55.277 56.048 -0.030 0.000 1.301 106 H CB 1.210 30.878 29.762 -0.156 0.000 1.476 106 H HN 0.744 nan 8.280 nan 0.000 0.529 107 G N 1.228 110.071 108.800 0.071 0.000 2.626 107 G HA2 0.387 4.345 3.960 -0.004 0.000 0.304 107 G HA3 0.387 4.345 3.960 -0.004 0.000 0.304 107 G C -1.288 173.633 174.900 0.035 0.000 1.385 107 G CA -0.446 44.688 45.100 0.057 0.000 0.957 107 G HN 0.581 nan 8.290 nan 0.000 0.504 108 D N 0.735 121.171 120.400 0.059 0.000 2.696 108 D HA 0.691 5.329 4.640 -0.004 0.000 0.251 108 D C -0.506 175.844 176.300 0.083 0.000 1.188 108 D CA -0.166 53.875 54.000 0.069 0.000 0.876 108 D CB 2.254 43.125 40.800 0.120 0.000 1.334 108 D HN 0.378 nan 8.370 nan 0.000 0.540 109 T N 0.868 115.464 114.554 0.070 0.000 2.786 109 T HA 0.699 5.046 4.350 -0.004 0.000 0.316 109 T C -1.782 172.926 174.700 0.014 0.000 1.503 109 T CA -0.335 61.790 62.100 0.042 0.000 1.019 109 T CB 0.942 69.848 68.868 0.064 0.000 1.415 109 T HN 0.465 nan 8.240 nan 0.000 0.496 110 S N 1.529 117.200 115.700 -0.048 0.000 2.567 110 S HA 0.837 5.305 4.470 -0.004 0.000 0.270 110 S C -1.595 172.896 174.600 -0.181 0.000 1.152 110 S CA -0.898 57.260 58.200 -0.070 0.000 0.835 110 S CB 1.869 65.032 63.200 -0.061 0.000 1.115 110 S HN 1.155 nan 8.310 nan 0.000 0.459 111 K N 0.310 120.547 120.400 -0.271 0.000 2.522 111 K HA 0.688 5.005 4.320 -0.004 0.000 0.275 111 K C -1.252 174.902 176.600 -0.742 0.000 1.006 111 K CA -1.154 54.768 56.287 -0.607 0.000 0.890 111 K CB 1.198 33.447 32.500 -0.418 0.000 1.475 111 K HN 0.473 nan 8.250 nan 0.000 0.441 112 M N 1.385 120.329 119.600 -1.094 0.000 2.367 112 M HA 0.457 4.934 4.480 -0.004 0.000 0.339 112 M C -1.204 174.779 176.300 -0.528 0.000 1.177 112 M CA -0.470 54.460 55.300 -0.617 0.000 1.068 112 M CB 0.390 32.666 32.600 -0.540 0.000 1.602 112 M HN 0.605 nan 8.290 nan 0.000 0.457 113 F N 2.283 122.165 119.950 -0.113 0.000 2.518 113 F HA 0.533 5.058 4.527 -0.004 0.000 0.323 113 F C -0.036 175.745 175.800 -0.032 0.000 1.129 113 F CA -0.515 57.457 58.000 -0.046 0.000 0.920 113 F CB 1.259 40.238 39.000 -0.035 0.000 1.160 113 F HN 0.359 nan 8.300 nan 0.000 0.440 114 I N 4.309 124.962 120.570 0.139 0.000 2.315 114 I HA 0.290 4.458 4.170 -0.004 0.000 0.291 114 I C -0.536 175.637 176.117 0.092 0.000 1.006 114 I CA -0.825 60.527 61.300 0.086 0.000 1.265 114 I CB 1.167 39.199 38.000 0.053 0.000 1.387 114 I HN 0.215 nan 8.210 nan 0.000 0.475 115 V N 6.847 126.802 119.914 0.068 0.000 2.461 115 V HA 0.494 4.611 4.120 -0.004 0.000 0.275 115 V C 1.045 177.160 176.094 0.034 0.000 1.047 115 V CA 0.338 62.667 62.300 0.049 0.000 0.955 115 V CB 0.333 32.175 31.823 0.031 0.000 0.988 115 V HN 1.120 nan 8.190 nan 0.000 0.471 116 G N 4.641 113.459 108.800 0.030 0.000 2.574 116 G HA2 -0.320 3.638 3.960 -0.004 0.000 0.286 116 G HA3 -0.320 3.638 3.960 -0.004 0.000 0.286 116 G C 0.223 175.137 174.900 0.024 0.000 1.212 116 G CA 0.529 45.643 45.100 0.022 0.000 0.979 116 G HN 0.904 nan 8.290 nan 0.000 0.557 117 K N 2.945 123.356 120.400 0.019 0.000 2.378 117 K HA 0.341 4.659 4.320 -0.004 0.000 0.288 117 K C -1.727 174.886 176.600 0.021 0.000 1.057 117 K CA -0.949 55.349 56.287 0.019 0.000 0.971 117 K CB 0.685 33.194 32.500 0.015 0.000 0.975 117 K HN 0.370 nan 8.250 nan 0.000 0.475 118 P HA 0.036 nan 4.420 nan 0.000 0.274 118 P C -0.618 176.696 177.300 0.022 0.000 1.231 118 P CA -0.332 62.782 63.100 0.025 0.000 0.790 118 P CB 1.081 32.798 31.700 0.028 0.000 0.951 119 T N -1.237 113.330 114.554 0.022 0.000 2.944 119 T HA 0.304 4.652 4.350 -0.004 0.000 0.284 119 T C 1.601 176.318 174.700 0.028 0.000 1.010 119 T CA -0.857 61.256 62.100 0.022 0.000 1.025 119 T CB 0.457 69.337 68.868 0.020 0.000 1.079 119 T HN 0.097 nan 8.240 nan 0.000 0.516 120 I N 0.567 121.155 120.570 0.030 0.000 2.226 120 I HA -0.095 4.073 4.170 -0.004 0.000 0.245 120 I C 2.350 178.500 176.117 0.056 0.000 1.100 120 I CA 1.590 62.913 61.300 0.039 0.000 1.374 120 I CB -1.347 36.673 38.000 0.034 0.000 1.057 120 I HN 0.680 nan 8.210 nan 0.000 0.413 121 M N 1.347 120.980 119.600 0.056 0.000 2.175 121 M HA -0.003 4.475 4.480 -0.004 0.000 0.264 121 M C 2.111 178.438 176.300 0.046 0.000 1.063 121 M CA 1.779 57.125 55.300 0.078 0.000 1.119 121 M CB -1.215 31.424 32.600 0.066 0.000 1.377 121 M HN 0.149 nan 8.290 nan 0.000 0.415 122 G N -0.318 108.497 108.800 0.024 0.000 2.421 122 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.216 122 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.216 122 G C 1.510 176.422 174.900 0.020 0.000 1.171 122 G CA 0.951 46.056 45.100 0.008 0.000 0.775 122 G HN 0.528 nan 8.290 nan 0.000 0.543 123 E N 0.682 120.904 120.200 0.036 0.000 2.051 123 E HA -0.143 4.205 4.350 -0.004 0.000 0.192 123 E C 2.511 179.146 176.600 0.059 0.000 0.991 123 E CA 1.016 57.442 56.400 0.043 0.000 0.799 123 E CB -0.244 29.480 29.700 0.040 0.000 0.748 123 E HN 0.430 nan 8.360 nan 0.000 0.449 124 R N 0.053 120.604 120.500 0.086 0.000 2.073 124 R HA -0.155 4.183 4.340 -0.004 0.000 0.234 124 R C 2.712 179.116 176.300 0.174 0.000 1.134 124 R CA 1.381 57.567 56.100 0.143 0.000 0.952 124 R CB -0.424 29.989 30.300 0.188 0.000 0.850 124 R HN 0.191 nan 8.270 nan 0.000 0.433 125 L N 0.618 121.886 121.223 0.076 0.000 1.989 125 L HA -0.244 4.094 4.340 -0.004 0.000 0.211 125 L C 2.188 179.018 176.870 -0.067 0.000 1.071 125 L CA 1.880 56.608 54.840 -0.185 0.000 0.749 125 L CB -0.823 41.042 42.059 -0.324 0.000 0.890 125 L HN 0.316 nan 8.230 nan 0.000 0.431 126 C N -0.523 118.781 119.300 0.007 0.000 2.429 126 C HA -0.145 4.313 4.460 -0.004 0.000 0.277 126 C C 2.895 177.943 174.990 0.097 0.000 1.262 126 C CA 1.141 60.228 59.018 0.115 0.000 1.733 126 C CB -1.102 26.706 27.740 0.112 0.000 2.010 126 C HN 0.577 nan 8.230 nan 0.000 0.483 127 R N 0.658 121.181 120.500 0.038 0.000 2.081 127 R HA -0.089 4.249 4.340 -0.004 0.000 0.235 127 R C 1.996 178.286 176.300 -0.018 0.000 1.131 127 R CA 1.470 57.552 56.100 -0.030 0.000 0.960 127 R CB -0.187 30.124 30.300 0.018 0.000 0.856 127 R HN 0.368 nan 8.270 nan 0.000 0.436 128 I N 0.609 121.247 120.570 0.113 0.000 2.315 128 I HA -0.184 3.984 4.170 -0.004 0.000 0.248 128 I C 2.010 178.257 176.117 0.216 0.000 1.117 128 I CA 1.404 62.855 61.300 0.253 0.000 1.404 128 I CB -1.283 36.937 38.000 0.367 0.000 1.071 128 I HN 0.220 nan 8.210 nan 0.000 0.419 129 T N 0.257 114.861 114.554 0.083 0.000 2.737 129 T HA -0.231 4.117 4.350 -0.004 0.000 0.265 129 T C 1.873 176.502 174.700 -0.118 0.000 1.038 129 T CA 1.402 63.535 62.100 0.056 0.000 1.144 129 T CB -0.185 68.748 68.868 0.109 0.000 0.866 129 T HN 0.373 nan 8.240 nan 0.000 0.434 130 Q N 0.405 119.930 119.800 -0.458 0.000 2.124 130 Q HA -0.178 4.159 4.340 -0.004 0.000 0.202 130 Q C 2.274 177.800 176.000 -0.790 0.000 0.977 130 Q CA 1.458 56.646 55.803 -1.025 0.000 0.850 130 Q CB -0.057 27.727 28.738 -1.590 0.000 0.901 130 Q HN 0.331 nan 8.270 nan 0.000 0.429 131 E N 0.194 120.120 120.200 -0.458 0.000 2.150 131 E HA -0.144 4.204 4.350 -0.004 0.000 0.193 131 E C 1.879 178.274 176.600 -0.343 0.000 0.985 131 E CA 1.578 57.782 56.400 -0.327 0.000 0.814 131 E CB -0.209 29.428 29.700 -0.105 0.000 0.752 131 E HN 0.447 nan 8.360 nan 0.000 0.466 132 S N -0.278 115.319 115.700 -0.172 0.000 2.402 132 S HA -0.131 4.337 4.470 -0.004 0.000 0.229 132 S C 1.953 176.513 174.600 -0.065 0.000 1.021 132 S CA 0.986 59.117 58.200 -0.115 0.000 0.974 132 S CB -0.441 62.892 63.200 0.222 0.000 0.800 132 S HN 0.309 nan 8.310 nan 0.000 0.484 133 L N 0.510 121.691 121.223 -0.070 0.000 2.072 133 L HA 0.108 4.445 4.340 -0.004 0.000 0.205 133 L C 2.248 179.211 176.870 0.156 0.000 1.079 133 L CA 1.659 56.520 54.840 0.034 0.000 0.752 133 L CB -1.205 40.856 42.059 0.003 0.000 0.906 133 L HN 0.202 nan 8.230 nan 0.000 0.436 134 Y N -0.063 120.181 120.300 -0.092 0.000 2.165 134 Y HA -0.242 4.306 4.550 -0.004 0.000 0.286 134 Y C 2.653 178.493 175.900 -0.099 0.000 1.155 134 Y CA 1.389 59.435 58.100 -0.090 0.000 1.164 134 Y CB -1.076 37.311 38.460 -0.123 0.000 0.978 134 Y HN 0.283 nan 8.280 nan 0.000 0.513 135 L N -0.231 120.993 121.223 0.002 0.000 2.012 135 L HA -0.220 4.117 4.340 -0.004 0.000 0.210 135 L C 2.394 179.263 176.870 -0.001 0.000 1.073 135 L CA 1.842 56.633 54.840 -0.082 0.000 0.748 135 L CB -0.496 41.394 42.059 -0.281 0.000 0.891 135 L HN 0.150 nan 8.230 nan 0.000 0.431 136 A N -0.043 122.799 122.820 0.036 0.000 1.930 136 A HA -0.137 4.181 4.320 -0.004 0.000 0.217 136 A C 2.168 179.810 177.584 0.097 0.000 1.175 136 A CA 1.564 53.651 52.037 0.084 0.000 0.627 136 A CB -0.785 18.293 19.000 0.130 0.000 0.815 136 A HN 0.526 nan 8.150 nan 0.000 0.443 137 L N -0.958 120.322 121.223 0.096 0.000 2.131 137 L HA -0.163 4.175 4.340 -0.004 0.000 0.210 137 L C 2.660 179.564 176.870 0.056 0.000 1.092 137 L CA 1.197 56.077 54.840 0.067 0.000 0.759 137 L CB -0.399 41.684 42.059 0.040 0.000 0.903 137 L HN 0.344 nan 8.230 nan 0.000 0.435 138 R N -0.568 119.964 120.500 0.053 0.000 2.280 138 R HA -0.028 4.310 4.340 -0.004 0.000 0.207 138 R C 1.987 178.408 176.300 0.202 0.000 1.043 138 R CA 0.813 56.967 56.100 0.091 0.000 1.006 138 R CB -0.104 30.217 30.300 0.035 0.000 0.885 138 R HN 0.422 nan 8.270 nan 0.000 0.467 139 M N 0.096 119.760 119.600 0.107 0.000 2.510 139 M HA 0.044 4.522 4.480 -0.004 0.000 0.256 139 M C 0.287 176.577 176.300 -0.017 0.000 1.132 139 M CA 0.303 55.628 55.300 0.042 0.000 1.105 139 M CB 0.676 33.297 32.600 0.034 0.000 1.375 139 M HN -0.203 nan 8.290 nan 0.000 0.477 140 V N 4.154 124.103 119.914 0.058 0.000 2.458 140 V HA 0.019 4.137 4.120 -0.004 0.000 0.287 140 V C 0.075 176.172 176.094 0.005 0.000 1.009 140 V CA 0.505 62.846 62.300 0.069 0.000 1.091 140 V CB -1.048 30.842 31.823 0.112 0.000 0.960 140 V HN 0.407 nan 8.190 nan 0.000 0.476 141 K N 4.599 124.977 120.400 -0.035 0.000 2.660 141 K HA 0.512 4.829 4.320 -0.004 0.000 0.285 141 K C -3.426 173.156 176.600 -0.030 0.000 0.997 141 K CA -1.957 54.293 56.287 -0.062 0.000 0.861 141 K CB 1.579 33.932 32.500 -0.244 0.000 1.469 141 K HN 0.177 nan 8.250 nan 0.000 0.395 142 P HA 0.012 nan 4.420 nan 0.000 0.265 142 P C 0.649 177.938 177.300 -0.019 0.000 1.187 142 P CA 1.905 65.005 63.100 -0.000 0.000 0.766 142 P CB 0.542 32.246 31.700 0.005 0.000 0.820 143 G N 1.768 110.560 108.800 -0.013 0.000 2.253 143 G HA2 -0.284 3.674 3.960 -0.004 0.000 0.251 143 G HA3 -0.284 3.674 3.960 -0.004 0.000 0.251 143 G C 0.187 175.070 174.900 -0.029 0.000 0.998 143 G CA -0.014 45.074 45.100 -0.021 0.000 0.621 143 G HN 0.601 nan 8.290 nan 0.000 0.524 144 I N 1.553 122.102 120.570 -0.035 0.000 2.581 144 I HA 0.564 4.732 4.170 -0.004 0.000 0.288 144 I C 0.336 176.430 176.117 -0.038 0.000 1.047 144 I CA -0.850 60.427 61.300 -0.039 0.000 1.374 144 I CB 0.973 38.946 38.000 -0.046 0.000 1.423 144 I HN 0.246 nan 8.210 nan 0.000 0.549 145 N N 4.684 123.359 118.700 -0.042 0.000 2.479 145 N HA 0.268 5.006 4.740 -0.004 0.000 0.285 145 N C 0.872 176.339 175.510 -0.071 0.000 1.075 145 N CA -0.502 52.514 53.050 -0.056 0.000 0.967 145 N CB 0.976 39.434 38.487 -0.048 0.000 1.137 145 N HN 0.709 nan 8.380 nan 0.000 0.472 146 L N 2.183 123.340 121.223 -0.110 0.000 2.129 146 L HA -0.201 4.136 4.340 -0.004 0.000 0.212 146 L C 2.511 179.312 176.870 -0.115 0.000 1.087 146 L CA 1.116 55.871 54.840 -0.143 0.000 0.757 146 L CB -0.312 41.612 42.059 -0.224 0.000 0.896 146 L HN 0.691 nan 8.230 nan 0.000 0.434 147 R N 0.545 120.984 120.500 -0.102 0.000 2.091 147 R HA -0.216 4.122 4.340 -0.004 0.000 0.238 147 R C 2.051 178.317 176.300 -0.057 0.000 1.136 147 R CA 1.829 57.874 56.100 -0.091 0.000 0.959 147 R CB -0.093 30.165 30.300 -0.071 0.000 0.856 147 R HN 0.456 nan 8.270 nan 0.000 0.437 148 E N 0.207 120.384 120.200 -0.039 0.000 2.077 148 E HA -0.208 4.140 4.350 -0.004 0.000 0.193 148 E C 2.079 178.680 176.600 0.001 0.000 0.989 148 E CA 1.597 57.989 56.400 -0.014 0.000 0.800 148 E CB -0.148 29.544 29.700 -0.014 0.000 0.746 148 E HN 0.440 nan 8.360 nan 0.000 0.452 149 I N 0.891 121.459 120.570 -0.004 0.000 2.252 149 I HA -0.167 4.001 4.170 -0.004 0.000 0.245 149 I C 2.582 178.722 176.117 0.039 0.000 1.102 149 I CA 1.163 62.479 61.300 0.027 0.000 1.385 149 I CB -0.581 37.442 38.000 0.039 0.000 1.064 149 I HN 0.169 nan 8.210 nan 0.000 0.414 150 G N 0.530 109.324 108.800 -0.010 0.000 2.422 150 G HA2 -0.210 3.748 3.960 -0.004 0.000 0.218 150 G HA3 -0.210 3.748 3.960 -0.004 0.000 0.218 150 G C 1.869 176.795 174.900 0.043 0.000 1.146 150 G CA 0.812 45.903 45.100 -0.015 0.000 0.769 150 G HN 0.483 nan 8.290 nan 0.000 0.547 151 A N 1.210 124.047 122.820 0.028 0.000 1.902 151 A HA 0.289 4.607 4.320 -0.004 0.000 0.217 151 A C 2.811 180.451 177.584 0.093 0.000 1.181 151 A CA 2.205 54.280 52.037 0.062 0.000 0.623 151 A CB -0.787 18.236 19.000 0.038 0.000 0.818 151 A HN 0.766 nan 8.150 nan 0.000 0.443 152 A N -0.165 122.706 122.820 0.085 0.000 1.933 152 A HA -0.051 4.267 4.320 -0.004 0.000 0.218 152 A C 2.101 179.782 177.584 0.160 0.000 1.175 152 A CA 1.458 53.559 52.037 0.107 0.000 0.628 152 A CB -0.583 18.463 19.000 0.076 0.000 0.814 152 A HN 0.508 nan 8.150 nan 0.000 0.444 153 I N -0.737 119.930 120.570 0.163 0.000 2.142 153 I HA -0.311 3.856 4.170 -0.004 0.000 0.240 153 I C 2.805 179.076 176.117 0.256 0.000 1.078 153 I CA 1.845 63.276 61.300 0.218 0.000 1.343 153 I CB -0.428 37.705 38.000 0.221 0.000 1.046 153 I HN 0.530 nan 8.210 nan 0.000 0.405 154 Q N 1.632 121.562 119.800 0.217 0.000 2.077 154 Q HA -0.312 4.026 4.340 -0.004 0.000 0.206 154 Q C 2.286 178.380 176.000 0.157 0.000 0.989 154 Q CA 2.183 58.103 55.803 0.196 0.000 0.853 154 Q CB -0.121 28.738 28.738 0.200 0.000 0.907 154 Q HN 0.358 nan 8.270 nan 0.000 0.418 155 K N -0.461 120.028 120.400 0.149 0.000 2.032 155 K HA -0.214 4.103 4.320 -0.004 0.000 0.209 155 K C 1.990 178.663 176.600 0.121 0.000 1.048 155 K CA 1.601 57.957 56.287 0.116 0.000 0.927 155 K CB -0.442 32.125 32.500 0.112 0.000 0.712 155 K HN 0.279 nan 8.250 nan 0.000 0.441 156 F N 1.356 121.339 119.950 0.055 0.000 2.095 156 F HA -0.215 4.310 4.527 -0.004 0.000 0.298 156 F C 1.843 177.677 175.800 0.058 0.000 1.104 156 F CA 1.460 59.489 58.000 0.050 0.000 1.232 156 F CB -0.440 38.594 39.000 0.056 0.000 0.987 156 F HN -0.168 nan 8.300 nan 0.000 0.475 157 V N 0.449 120.381 119.914 0.029 0.000 2.295 157 V HA -0.288 3.830 4.120 -0.004 0.000 0.246 157 V C 2.283 178.339 176.094 -0.062 0.000 1.049 157 V CA 2.369 64.661 62.300 -0.013 0.000 1.024 157 V CB -0.683 31.248 31.823 0.180 0.000 0.648 157 V HN 0.356 nan 8.190 nan 0.000 0.447 158 E N -0.035 120.153 120.200 -0.020 0.000 2.150 158 E HA -0.117 4.231 4.350 -0.004 0.000 0.193 158 E C 2.250 178.781 176.600 -0.115 0.000 0.985 158 E CA 1.058 57.436 56.400 -0.036 0.000 0.814 158 E CB -0.283 29.421 29.700 0.007 0.000 0.752 158 E HN 0.596 nan 8.360 nan 0.000 0.466 159 A N 1.172 123.901 122.820 -0.151 0.000 2.067 159 A HA -0.153 4.165 4.320 -0.004 0.000 0.219 159 A C 1.772 179.195 177.584 -0.268 0.000 1.158 159 A CA 1.012 52.946 52.037 -0.172 0.000 0.661 159 A CB -0.069 18.845 19.000 -0.142 0.000 0.801 159 A HN 0.034 nan 8.150 nan 0.000 0.452 160 E N -1.124 118.839 120.200 -0.395 0.000 2.489 160 E HA 0.162 4.510 4.350 -0.004 0.000 0.193 160 E C 1.182 177.373 176.600 -0.681 0.000 1.057 160 E CA 0.616 56.693 56.400 -0.538 0.000 0.866 160 E CB -0.149 29.171 29.700 -0.635 0.000 0.916 160 E HN 0.752 nan 8.360 nan 0.000 0.500 161 G N 0.900 109.444 108.800 -0.426 0.000 2.143 161 G HA2 -0.262 3.696 3.960 -0.004 0.000 0.249 161 G HA3 -0.262 3.696 3.960 -0.004 0.000 0.249 161 G C 0.020 174.778 174.900 -0.237 0.000 0.981 161 G CA 0.197 45.092 45.100 -0.343 0.000 0.665 161 G HN 0.129 nan 8.290 nan 0.000 0.528 162 F N 0.857 120.764 119.950 -0.073 0.000 2.585 162 F HA 0.854 5.379 4.527 -0.003 0.000 0.350 162 F C 0.843 176.623 175.800 -0.033 0.000 1.074 162 F CA -1.275 56.696 58.000 -0.049 0.000 1.032 162 F CB 1.620 40.589 39.000 -0.051 0.000 1.330 162 F HN 0.388 nan 8.300 nan 0.000 0.495 163 S N -0.435 115.387 115.700 0.203 0.000 2.570 163 S HA 0.815 5.283 4.470 -0.004 0.000 0.286 163 S C -1.458 173.190 174.600 0.079 0.000 1.099 163 S CA -0.785 57.475 58.200 0.101 0.000 0.913 163 S CB 1.553 64.788 63.200 0.058 0.000 1.085 163 S HN 0.322 nan 8.310 nan 0.000 0.480 164 V N 2.376 122.337 119.914 0.077 0.000 2.394 164 V HA 0.358 4.476 4.120 -0.004 0.000 0.282 164 V C 0.016 176.145 176.094 0.059 0.000 1.031 164 V CA -0.796 61.560 62.300 0.094 0.000 0.881 164 V CB 1.497 33.421 31.823 0.169 0.000 0.982 164 V HN 0.832 nan 8.190 nan 0.000 0.451 165 V N 7.114 127.069 119.914 0.070 0.000 2.529 165 V HA 0.139 4.257 4.120 -0.004 0.000 0.292 165 V C 1.467 177.616 176.094 0.092 0.000 1.028 165 V CA -0.103 62.236 62.300 0.064 0.000 1.074 165 V CB 0.764 32.644 31.823 0.095 0.000 0.958 165 V HN 0.816 nan 8.190 nan 0.000 0.481 166 R N 3.187 123.664 120.500 -0.038 0.000 2.173 166 R HA 0.017 4.355 4.340 -0.004 0.000 0.208 166 R C 1.672 177.970 176.300 -0.003 0.000 1.035 166 R CA 0.429 56.442 56.100 -0.145 0.000 1.004 166 R CB 0.010 30.047 30.300 -0.437 0.000 0.917 166 R HN 0.697 nan 8.270 nan 0.000 0.462 167 E N -0.268 119.891 120.200 -0.068 0.000 2.268 167 E HA -0.052 4.296 4.350 -0.004 0.000 0.195 167 E C -0.287 175.998 176.600 -0.525 0.000 0.995 167 E CA 0.924 57.147 56.400 -0.295 0.000 0.836 167 E CB -0.026 29.413 29.700 -0.435 0.000 0.763 167 E HN 0.253 nan 8.360 nan 0.000 0.491 168 Y N -1.023 119.327 120.300 0.084 0.000 2.485 168 Y HA 0.467 5.014 4.550 -0.004 0.000 0.345 168 Y C 0.096 176.126 175.900 0.217 0.000 0.998 168 Y CA -1.456 56.710 58.100 0.109 0.000 1.059 168 Y CB 1.468 39.955 38.460 0.045 0.000 1.234 168 Y HN -0.020 nan 8.280 nan 0.000 0.461 169 C N -0.699 118.800 119.300 0.332 0.000 3.236 169 C HA 0.989 5.446 4.460 -0.004 0.000 0.312 169 C C 0.590 175.755 174.990 0.293 0.000 1.374 169 C CA -0.848 58.295 59.018 0.208 0.000 1.455 169 C CB 1.115 28.858 27.740 0.005 0.000 1.834 169 C HN 1.101 nan 8.230 nan 0.000 0.460 170 G N -0.067 108.798 108.800 0.108 0.000 2.621 170 G HA2 0.622 4.580 3.960 -0.004 0.000 0.271 170 G HA3 0.622 4.580 3.960 -0.004 0.000 0.271 170 G C -0.762 174.211 174.900 0.121 0.000 1.236 170 G CA 0.186 45.370 45.100 0.139 0.000 0.958 170 G HN 1.528 nan 8.290 nan 0.000 0.512 171 H N -3.590 115.581 119.070 0.167 0.000 3.037 171 H HA 0.573 5.127 4.556 -0.003 0.000 0.336 171 H C 0.153 175.584 175.328 0.173 0.000 1.323 171 H CA -0.654 55.474 56.048 0.132 0.000 1.159 171 H CB 0.457 30.314 29.762 0.159 0.000 1.882 171 H HN 0.827 nan 8.280 nan 0.000 0.535 172 G N 0.280 109.231 108.800 0.253 0.000 2.614 172 G HA2 0.416 4.374 3.960 -0.004 0.000 0.239 172 G HA3 0.416 4.374 3.960 -0.004 0.000 0.239 172 G C -0.597 174.478 174.900 0.292 0.000 1.240 172 G CA -0.081 45.169 45.100 0.250 0.000 0.842 172 G HN 0.883 nan 8.290 nan 0.000 0.584 173 I N 0.085 120.786 120.570 0.219 0.000 2.918 173 I HA 0.682 4.850 4.170 -0.004 0.000 0.301 173 I C 0.337 176.558 176.117 0.172 0.000 1.312 173 I CA 0.040 61.450 61.300 0.182 0.000 1.007 173 I CB 1.924 40.027 38.000 0.171 0.000 1.281 173 I HN 0.952 nan 8.210 nan 0.000 0.440 174 G N 4.854 113.750 108.800 0.160 0.000 2.667 174 G HA2 0.112 4.070 3.960 -0.004 0.000 0.081 174 G HA3 0.112 4.070 3.960 -0.004 0.000 0.081 174 G C 0.190 175.186 174.900 0.159 0.000 1.105 174 G CA -0.355 44.911 45.100 0.277 0.000 1.326 174 G HN 0.527 nan 8.290 nan 0.000 0.603 175 R N 0.505 120.925 120.500 -0.133 0.000 2.148 175 R HA 0.144 4.482 4.340 -0.004 0.000 0.227 175 R C 1.353 177.687 176.300 0.057 0.000 1.103 175 R CA 0.901 56.828 56.100 -0.288 0.000 0.983 175 R CB -0.182 29.885 30.300 -0.389 0.000 0.874 175 R HN 0.405 nan 8.270 nan 0.000 0.451 176 G N -0.902 107.905 108.800 0.012 0.000 2.371 176 G HA2 0.174 4.132 3.960 -0.004 0.000 0.326 176 G HA3 0.174 4.132 3.960 -0.004 0.000 0.326 176 G C -0.141 174.584 174.900 -0.291 0.000 1.127 176 G CA -0.653 44.438 45.100 -0.014 0.000 0.885 176 G HN -0.033 nan 8.290 nan 0.000 0.477 177 F N 1.087 120.672 119.950 -0.607 0.000 2.075 177 F HA 0.036 4.561 4.527 -0.004 0.000 0.297 177 F C 0.844 176.292 175.800 -0.587 0.000 1.113 177 F CA 0.832 58.350 58.000 -0.804 0.000 1.218 177 F CB -0.259 38.517 39.000 -0.373 0.000 0.984 177 F HN 0.410 nan 8.300 nan 0.000 0.472 178 H N 0.120 119.157 119.070 -0.054 0.000 2.762 178 H HA 0.430 4.984 4.556 -0.003 0.000 0.310 178 H C -0.550 174.787 175.328 0.016 0.000 1.004 178 H CA -0.659 55.292 56.048 -0.161 0.000 1.267 178 H CB 0.762 30.299 29.762 -0.376 0.000 1.437 178 H HN 0.181 nan 8.280 nan 0.000 0.498 179 E N 1.369 121.680 120.200 0.186 0.000 2.334 179 E HA 0.298 4.645 4.350 -0.004 0.000 0.256 179 E C -0.263 176.427 176.600 0.150 0.000 0.958 179 E CA -1.246 55.241 56.400 0.146 0.000 0.821 179 E CB 1.622 31.399 29.700 0.128 0.000 1.269 179 E HN 0.399 nan 8.360 nan 0.000 0.413 180 E N 1.987 122.248 120.200 0.101 0.000 2.374 180 E HA 0.209 4.557 4.350 -0.004 0.000 0.260 180 E C -1.988 174.650 176.600 0.063 0.000 1.101 180 E CA -1.483 54.959 56.400 0.069 0.000 0.907 180 E CB 0.393 30.116 29.700 0.039 0.000 1.014 180 E HN 0.307 nan 8.360 nan 0.000 0.427 181 P HA 0.204 nan 4.420 nan 0.000 0.287 181 P C -0.733 176.551 177.300 -0.025 0.000 1.296 181 P CA -0.621 62.455 63.100 -0.040 0.000 0.811 181 P CB 1.082 32.707 31.700 -0.125 0.000 1.211 182 Q N -0.487 119.286 119.800 -0.046 0.000 2.235 182 Q HA 0.384 4.721 4.340 -0.004 0.000 0.250 182 Q C -0.715 175.205 176.000 -0.133 0.000 0.909 182 Q CA -0.678 55.105 55.803 -0.032 0.000 0.910 182 Q CB 1.491 30.210 28.738 -0.032 0.000 1.223 182 Q HN 0.167 nan 8.270 nan 0.000 0.432 183 V N 4.810 124.639 119.914 -0.143 0.000 2.250 183 V HA 0.230 4.348 4.120 -0.004 0.000 0.268 183 V C 0.056 175.902 176.094 -0.415 0.000 1.043 183 V CA -0.378 61.771 62.300 -0.251 0.000 0.814 183 V CB 0.249 31.975 31.823 -0.162 0.000 1.072 183 V HN 0.617 nan 8.190 nan 0.000 0.451 184 L N 3.537 124.518 121.223 -0.404 0.000 2.426 184 L HA 0.305 4.643 4.340 -0.004 0.000 0.271 184 L C 0.754 177.315 176.870 -0.516 0.000 1.169 184 L CA -0.117 54.407 54.840 -0.528 0.000 0.836 184 L CB 0.271 41.898 42.059 -0.720 0.000 1.112 184 L HN 0.674 nan 8.230 nan 0.000 0.465 185 H N 1.675 120.734 119.070 -0.019 0.000 2.524 185 H HA 0.235 4.788 4.556 -0.004 0.000 0.299 185 H C -0.985 174.458 175.328 0.192 0.000 1.074 185 H CA -0.255 55.853 56.048 0.100 0.000 1.115 185 H CB -0.189 29.675 29.762 0.170 0.000 1.522 185 H HN 0.504 nan 8.280 nan 0.000 0.543 186 Y N -3.395 116.962 120.300 0.095 0.000 2.670 186 Y HA 0.392 4.940 4.550 -0.004 0.000 0.334 186 Y C -1.298 174.625 175.900 0.038 0.000 1.185 186 Y CA -1.981 56.164 58.100 0.076 0.000 1.053 186 Y CB 0.882 39.383 38.460 0.069 0.000 1.298 186 Y HN -0.153 nan 8.280 nan 0.000 0.459 187 D N 1.175 121.678 120.400 0.173 0.000 2.351 187 D HA 0.432 5.069 4.640 -0.004 0.000 0.251 187 D C -0.869 175.479 176.300 0.081 0.000 1.137 187 D CA 0.460 54.496 54.000 0.059 0.000 0.879 187 D CB 1.238 42.085 40.800 0.079 0.000 1.181 187 D HN 0.761 nan 8.370 nan 0.000 0.448 188 S N 2.779 118.456 115.700 -0.039 0.000 2.547 188 S HA 0.361 4.829 4.470 -0.004 0.000 0.281 188 S C 0.524 175.114 174.600 -0.015 0.000 1.118 188 S CA -0.789 57.407 58.200 -0.007 0.000 0.947 188 S CB 1.137 64.280 63.200 -0.095 0.000 1.053 188 S HN 0.513 nan 8.310 nan 0.000 0.482 189 R N 1.846 122.352 120.500 0.010 0.000 2.323 189 R HA 0.112 4.449 4.340 -0.004 0.000 0.198 189 R C 1.009 177.302 176.300 -0.011 0.000 0.988 189 R CA 0.768 56.869 56.100 0.000 0.000 1.041 189 R CB 0.103 30.410 30.300 0.011 0.000 0.926 189 R HN 0.688 nan 8.270 nan 0.000 0.476 190 E N -0.250 119.939 120.200 -0.019 0.000 2.364 190 E HA 0.025 4.373 4.350 -0.004 0.000 0.196 190 E C -0.104 176.468 176.600 -0.046 0.000 0.990 190 E CA 0.252 56.636 56.400 -0.026 0.000 0.886 190 E CB 0.538 30.227 29.700 -0.020 0.000 0.866 190 E HN 0.047 nan 8.360 nan 0.000 0.493 191 T N 2.210 116.724 114.554 -0.067 0.000 2.784 191 T HA 0.099 4.447 4.350 -0.004 0.000 0.291 191 T C 0.007 174.665 174.700 -0.071 0.000 0.942 191 T CA 0.177 62.224 62.100 -0.088 0.000 1.161 191 T CB 0.052 68.844 68.868 -0.128 0.000 0.885 191 T HN 0.014 nan 8.240 nan 0.000 0.534 192 N N 3.465 122.125 118.700 -0.067 0.000 2.711 192 N HA 0.226 4.963 4.740 -0.004 0.000 0.263 192 N C -1.518 173.955 175.510 -0.061 0.000 1.667 192 N CA -0.328 52.688 53.050 -0.056 0.000 0.785 192 N CB 0.614 39.078 38.487 -0.039 0.000 1.231 192 N HN 0.282 nan 8.380 nan 0.000 0.503 193 V N 1.397 121.262 119.914 -0.081 0.000 2.350 193 V HA 0.444 4.562 4.120 -0.004 0.000 0.285 193 V C 0.095 176.138 176.094 -0.086 0.000 1.014 193 V CA -0.874 61.373 62.300 -0.090 0.000 0.831 193 V CB 1.430 33.173 31.823 -0.133 0.000 1.000 193 V HN 0.100 nan 8.190 nan 0.000 0.433 194 V N 6.359 126.239 119.914 -0.058 0.000 2.498 194 V HA 0.338 4.456 4.120 -0.004 0.000 0.279 194 V C 0.366 176.438 176.094 -0.036 0.000 1.048 194 V CA -0.415 61.858 62.300 -0.044 0.000 0.967 194 V CB 1.456 33.262 31.823 -0.028 0.000 0.988 194 V HN 0.630 nan 8.190 nan 0.000 0.473 195 L N 5.478 126.686 121.223 -0.026 0.000 2.439 195 L HA 0.412 4.750 4.340 -0.004 0.000 0.269 195 L C 0.276 177.163 176.870 0.029 0.000 1.179 195 L CA 0.048 54.897 54.840 0.013 0.000 0.828 195 L CB 0.394 42.487 42.059 0.057 0.000 1.106 195 L HN 0.614 nan 8.230 nan 0.000 0.467 196 K N 2.696 123.128 120.400 0.053 0.000 2.435 196 K HA 0.471 4.788 4.320 -0.004 0.000 0.251 196 K C -2.585 174.050 176.600 0.059 0.000 0.954 196 K CA -1.939 54.375 56.287 0.044 0.000 0.820 196 K CB 2.094 34.615 32.500 0.035 0.000 1.292 196 K HN 0.209 nan 8.250 nan 0.000 0.436 197 P HA -0.009 nan 4.420 nan 0.000 0.266 197 P C 0.514 177.839 177.300 0.041 0.000 1.195 197 P CA 0.857 63.979 63.100 0.037 0.000 0.768 197 P CB 0.541 32.255 31.700 0.023 0.000 0.838 198 G N 1.455 110.277 108.800 0.037 0.000 2.217 198 G HA2 -0.271 3.687 3.960 -0.004 0.000 0.246 198 G HA3 -0.271 3.687 3.960 -0.004 0.000 0.246 198 G C 0.209 175.149 174.900 0.066 0.000 0.990 198 G CA -0.268 44.855 45.100 0.039 0.000 0.627 198 G HN 0.454 nan 8.290 nan 0.000 0.522 199 M N 2.175 121.835 119.600 0.100 0.000 2.238 199 M HA 0.458 4.935 4.480 -0.004 0.000 0.347 199 M C 0.704 177.101 176.300 0.162 0.000 1.173 199 M CA 0.918 56.317 55.300 0.165 0.000 1.147 199 M CB 0.945 33.688 32.600 0.237 0.000 1.547 199 M HN 0.405 nan 8.290 nan 0.000 0.455 200 T N 1.379 116.040 114.554 0.179 0.000 2.812 200 T HA 0.781 5.129 4.350 -0.004 0.000 0.282 200 T C -0.798 174.019 174.700 0.195 0.000 0.990 200 T CA -0.773 61.375 62.100 0.080 0.000 0.960 200 T CB 0.744 69.655 68.868 0.071 0.000 0.948 200 T HN 0.580 nan 8.240 nan 0.000 0.438 201 F N -0.804 119.152 119.950 0.011 0.000 2.745 201 F HA 0.858 5.382 4.527 -0.004 0.000 0.316 201 F C -0.480 175.283 175.800 -0.062 0.000 1.155 201 F CA -1.181 56.801 58.000 -0.030 0.000 0.937 201 F CB 0.981 39.966 39.000 -0.024 0.000 1.361 201 F HN 0.698 nan 8.300 nan 0.000 0.472 202 T N -0.530 114.075 114.554 0.084 0.000 2.940 202 T HA 0.837 5.185 4.350 -0.004 0.000 0.288 202 T C -0.882 173.937 174.700 0.197 0.000 1.033 202 T CA -0.679 61.420 62.100 -0.001 0.000 1.033 202 T CB 1.778 70.525 68.868 -0.202 0.000 1.079 202 T HN 0.729 nan 8.240 nan 0.000 0.496 203 I N 1.741 122.432 120.570 0.202 0.000 2.499 203 I HA 0.398 4.566 4.170 -0.004 0.000 0.288 203 I C -0.473 175.791 176.117 0.246 0.000 1.048 203 I CA -0.739 60.755 61.300 0.324 0.000 1.062 203 I CB 2.083 40.257 38.000 0.290 0.000 1.238 203 I HN 0.961 nan 8.210 nan 0.000 0.426 204 E N 6.125 126.501 120.200 0.292 0.000 3.428 204 E HA 0.255 4.602 4.350 -0.004 0.000 0.286 204 E C -2.929 173.461 176.600 -0.352 0.000 1.204 204 E CA -1.536 54.880 56.400 0.026 0.000 1.015 204 E CB 0.810 30.583 29.700 0.122 0.000 1.370 204 E HN 0.199 nan 8.360 nan 0.000 0.391 205 P HA 0.015 nan 4.420 nan 0.000 0.268 205 P C -0.392 176.763 177.300 -0.242 0.000 1.204 205 P CA 0.142 62.813 63.100 -0.714 0.000 0.768 205 P CB 0.837 32.311 31.700 -0.376 0.000 0.842 206 M N 2.837 122.353 119.600 -0.139 0.000 2.205 206 M HA 0.361 4.839 4.480 -0.004 0.000 0.344 206 M C -0.542 175.733 176.300 -0.041 0.000 1.085 206 M CA -0.821 54.436 55.300 -0.072 0.000 1.001 206 M CB 1.947 34.520 32.600 -0.044 0.000 1.626 206 M HN 0.047 nan 8.290 nan 0.000 0.442 207 V N 3.526 123.401 119.914 -0.066 0.000 2.540 207 V HA 0.466 4.583 4.120 -0.004 0.000 0.302 207 V C -0.510 175.495 176.094 -0.148 0.000 1.035 207 V CA -1.021 61.234 62.300 -0.075 0.000 0.873 207 V CB 1.943 33.721 31.823 -0.077 0.000 0.992 207 V HN 0.760 nan 8.190 nan 0.000 0.428 208 N N 2.486 121.119 118.700 -0.112 0.000 2.443 208 N HA 0.541 5.279 4.740 -0.004 0.000 0.295 208 N C 0.870 176.277 175.510 -0.172 0.000 1.076 208 N CA -0.127 52.847 53.050 -0.125 0.000 0.919 208 N CB 2.088 40.546 38.487 -0.048 0.000 1.176 208 N HN 0.727 nan 8.380 nan 0.000 0.487 209 A N 1.273 123.968 122.820 -0.209 0.000 1.969 209 A HA 0.131 4.449 4.320 -0.004 0.000 0.218 209 A C 1.266 178.944 177.584 0.157 0.000 1.169 209 A CA 1.619 53.588 52.037 -0.113 0.000 0.635 209 A CB -0.549 18.405 19.000 -0.077 0.000 0.810 209 A HN 0.644 nan 8.150 nan 0.000 0.445 210 G N -0.591 108.244 108.800 0.059 0.000 3.227 210 G HA2 0.420 4.378 3.960 -0.004 0.000 0.171 210 G HA3 0.420 4.378 3.960 -0.004 0.000 0.171 210 G C -0.142 174.789 174.900 0.052 0.000 1.463 210 G CA -0.615 44.524 45.100 0.064 0.000 1.016 210 G HN 0.334 nan 8.290 nan 0.000 0.594 211 K N 0.496 120.912 120.400 0.026 0.000 2.168 211 K HA 0.151 4.469 4.320 -0.004 0.000 0.258 211 K C 1.501 178.104 176.600 0.005 0.000 1.010 211 K CA -0.086 56.210 56.287 0.015 0.000 0.929 211 K CB 1.411 33.914 32.500 0.006 0.000 0.998 211 K HN 0.565 nan 8.250 nan 0.000 0.479 212 K N 0.470 120.869 120.400 -0.001 0.000 2.211 212 K HA -0.082 4.236 4.320 -0.004 0.000 0.203 212 K C -0.266 176.322 176.600 -0.020 0.000 1.050 212 K CA 1.028 57.307 56.287 -0.013 0.000 0.945 212 K CB 0.051 32.533 32.500 -0.030 0.000 0.732 212 K HN 0.358 nan 8.250 nan 0.000 0.451 213 E N 1.929 122.117 120.200 -0.020 0.000 2.452 213 E HA 0.098 4.446 4.350 -0.004 0.000 0.261 213 E C 0.119 176.712 176.600 -0.012 0.000 0.987 213 E CA 0.169 56.557 56.400 -0.020 0.000 0.926 213 E CB 0.495 30.185 29.700 -0.018 0.000 0.934 213 E HN 0.464 nan 8.360 nan 0.000 0.452 214 I N -1.296 119.269 120.570 -0.008 0.000 3.067 214 I HA 0.655 4.823 4.170 -0.004 0.000 0.312 214 I C -0.484 175.634 176.117 0.002 0.000 1.073 214 I CA -1.335 59.965 61.300 -0.001 0.000 1.016 214 I CB 2.179 40.190 38.000 0.019 0.000 1.227 214 I HN 0.161 nan 8.210 nan 0.000 0.456 215 R N 1.374 121.875 120.500 0.003 0.000 2.575 215 R HA 0.497 4.835 4.340 -0.004 0.000 0.293 215 R C -1.232 175.077 176.300 0.015 0.000 0.983 215 R CA -0.775 55.330 56.100 0.009 0.000 0.887 215 R CB 2.523 32.827 30.300 0.007 0.000 1.184 215 R HN 0.675 nan 8.270 nan 0.000 0.445 216 T N 4.570 119.141 114.554 0.028 0.000 2.743 216 T HA 0.257 4.604 4.350 -0.004 0.000 0.293 216 T C 0.723 175.455 174.700 0.055 0.000 0.945 216 T CA -0.618 61.509 62.100 0.045 0.000 1.030 216 T CB 0.610 69.518 68.868 0.066 0.000 0.912 216 T HN 0.175 nan 8.240 nan 0.000 0.483 217 M N 2.782 122.421 119.600 0.065 0.000 2.184 217 M HA 0.121 4.598 4.480 -0.004 0.000 0.296 217 M C 1.920 178.271 176.300 0.085 0.000 1.165 217 M CA -0.113 55.230 55.300 0.071 0.000 1.175 217 M CB -0.060 32.590 32.600 0.083 0.000 1.392 217 M HN 0.679 nan 8.290 nan 0.000 0.457 218 K N 0.433 120.876 120.400 0.072 0.000 2.281 218 K HA -0.203 4.115 4.320 -0.004 0.000 0.203 218 K C 0.498 177.150 176.600 0.086 0.000 1.046 218 K CA 2.028 58.356 56.287 0.067 0.000 0.938 218 K CB -0.432 32.099 32.500 0.050 0.000 0.737 218 K HN 0.659 nan 8.250 nan 0.000 0.458 219 D N 0.054 120.524 120.400 0.117 0.000 2.363 219 D HA 0.041 4.679 4.640 -0.004 0.000 0.226 219 D C 1.107 177.528 176.300 0.200 0.000 1.020 219 D CA 0.568 54.655 54.000 0.145 0.000 0.892 219 D CB -0.114 40.789 40.800 0.172 0.000 0.900 219 D HN 0.405 nan 8.370 nan 0.000 0.531 220 G N -0.410 108.503 108.800 0.187 0.000 2.233 220 G HA2 -0.324 3.633 3.960 -0.004 0.000 0.270 220 G HA3 -0.324 3.633 3.960 -0.004 0.000 0.270 220 G C 0.282 175.401 174.900 0.364 0.000 1.011 220 G CA 0.643 45.871 45.100 0.213 0.000 0.762 220 G HN 0.512 nan 8.290 nan 0.000 0.511 221 W N -0.759 120.631 121.300 0.150 0.000 4.654 221 W HA 0.175 4.833 4.660 -0.003 0.000 0.196 221 W C 0.343 177.017 176.519 0.259 0.000 0.957 221 W CA 0.844 58.323 57.345 0.224 0.000 2.022 221 W CB -0.002 29.574 29.460 0.194 0.000 0.791 221 W HN 0.128 nan 8.180 nan 0.000 0.953 222 T N 3.165 117.862 114.554 0.237 0.000 2.902 222 T HA 0.249 4.596 4.350 -0.004 0.000 0.301 222 T C -0.121 174.571 174.700 -0.013 0.000 1.012 222 T CA 0.403 62.553 62.100 0.085 0.000 1.151 222 T CB 1.508 70.473 68.868 0.161 0.000 0.946 222 T HN -0.146 nan 8.240 nan 0.000 0.542 223 V N 4.839 124.679 119.914 -0.124 0.000 2.555 223 V HA 0.528 4.646 4.120 -0.004 0.000 0.302 223 V C 0.049 176.088 176.094 -0.092 0.000 1.038 223 V CA -0.819 61.410 62.300 -0.119 0.000 0.887 223 V CB 1.950 33.634 31.823 -0.231 0.000 0.991 223 V HN 0.761 nan 8.190 nan 0.000 0.434 224 K N 1.279 121.651 120.400 -0.047 0.000 2.443 224 K HA 0.612 4.930 4.320 -0.004 0.000 0.251 224 K C -0.319 176.263 176.600 -0.030 0.000 0.972 224 K CA -0.805 55.459 56.287 -0.038 0.000 0.833 224 K CB 2.287 34.777 32.500 -0.017 0.000 1.317 224 K HN 0.809 nan 8.250 nan 0.000 0.441 225 T N -1.244 113.291 114.554 -0.032 0.000 2.930 225 T HA 0.069 4.417 4.350 -0.004 0.000 0.306 225 T C 1.075 175.767 174.700 -0.014 0.000 1.045 225 T CA -0.330 61.756 62.100 -0.024 0.000 1.134 225 T CB 1.238 70.088 68.868 -0.029 0.000 0.961 225 T HN 0.651 nan 8.240 nan 0.000 0.545 226 K N 1.209 121.603 120.400 -0.010 0.000 2.026 226 K HA -0.157 4.160 4.320 -0.004 0.000 0.208 226 K C 1.496 178.093 176.600 -0.004 0.000 1.048 226 K CA 1.836 58.120 56.287 -0.005 0.000 0.929 226 K CB -0.259 32.237 32.500 -0.006 0.000 0.713 226 K HN 0.861 nan 8.250 nan 0.000 0.439 227 D N -0.226 120.171 120.400 -0.004 0.000 2.363 227 D HA -0.094 4.544 4.640 -0.004 0.000 0.226 227 D C -0.012 176.287 176.300 -0.002 0.000 1.020 227 D CA 0.153 54.152 54.000 -0.001 0.000 0.892 227 D CB 0.148 40.949 40.800 0.002 0.000 0.900 227 D HN 0.081 nan 8.370 nan 0.000 0.531 228 R N -0.517 119.979 120.500 -0.006 0.000 3.878 228 R HA -0.140 4.197 4.340 -0.004 0.000 0.330 228 R C -0.058 176.236 176.300 -0.010 0.000 1.186 228 R CA 0.920 57.015 56.100 -0.008 0.000 0.885 228 R CB -3.221 27.077 30.300 -0.003 0.000 1.377 228 R HN 0.580 nan 8.270 nan 0.000 0.523 229 S N -0.269 115.424 115.700 -0.013 0.000 2.614 229 S HA 0.555 5.023 4.470 -0.004 0.000 0.265 229 S C 1.045 175.622 174.600 -0.037 0.000 1.303 229 S CA -0.970 57.220 58.200 -0.016 0.000 1.000 229 S CB 1.566 64.761 63.200 -0.008 0.000 0.935 229 S HN 0.258 nan 8.310 nan 0.000 0.551 230 L N 1.633 122.827 121.223 -0.049 0.000 2.467 230 L HA 0.390 4.727 4.340 -0.004 0.000 0.270 230 L C 0.666 177.468 176.870 -0.112 0.000 1.205 230 L CA -0.144 54.652 54.840 -0.074 0.000 0.828 230 L CB 0.962 42.975 42.059 -0.077 0.000 1.101 230 L HN 0.803 nan 8.230 nan 0.000 0.479 231 S N 1.154 116.787 115.700 -0.112 0.000 2.547 231 S HA 0.819 5.286 4.470 -0.004 0.000 0.281 231 S C -0.911 173.609 174.600 -0.133 0.000 1.118 231 S CA -0.425 57.697 58.200 -0.130 0.000 0.947 231 S CB 1.660 64.797 63.200 -0.105 0.000 1.053 231 S HN 0.721 nan 8.310 nan 0.000 0.482 232 A N 3.138 125.871 122.820 -0.146 0.000 2.423 232 A HA 0.896 5.214 4.320 -0.004 0.000 0.304 232 A C -0.894 176.621 177.584 -0.115 0.000 1.104 232 A CA -0.646 51.310 52.037 -0.134 0.000 0.757 232 A CB 1.894 20.831 19.000 -0.106 0.000 1.313 232 A HN 0.793 nan 8.150 nan 0.000 0.423 233 Q N 0.042 119.746 119.800 -0.160 0.000 2.391 233 Q HA 0.636 4.974 4.340 -0.004 0.000 0.279 233 Q C -2.402 173.458 176.000 -0.232 0.000 1.028 233 Q CA -0.457 55.271 55.803 -0.126 0.000 0.836 233 Q CB 1.947 30.604 28.738 -0.136 0.000 1.414 233 Q HN 0.727 nan 8.270 nan 0.000 0.397 234 Y N 0.405 120.617 120.300 -0.148 0.000 2.492 234 Y HA 0.458 5.006 4.550 -0.003 0.000 0.346 234 Y C -0.809 174.996 175.900 -0.159 0.000 0.997 234 Y CA -0.642 57.351 58.100 -0.178 0.000 1.025 234 Y CB 2.531 40.862 38.460 -0.216 0.000 1.263 234 Y HN 0.667 nan 8.280 nan 0.000 0.454 235 E N 1.976 122.153 120.200 -0.038 0.000 2.331 235 E HA 0.476 4.824 4.350 -0.004 0.000 0.275 235 E C -1.924 174.598 176.600 -0.131 0.000 0.895 235 E CA -0.693 55.689 56.400 -0.031 0.000 0.753 235 E CB 1.524 31.234 29.700 0.016 0.000 1.216 235 E HN 0.677 nan 8.360 nan 0.000 0.434 236 H N 1.058 120.172 119.070 0.074 0.000 2.930 236 H HA 0.386 4.940 4.556 -0.004 0.000 0.371 236 H C -1.062 174.262 175.328 -0.007 0.000 1.169 236 H CA -0.500 55.574 56.048 0.043 0.000 1.157 236 H CB 2.353 32.144 29.762 0.048 0.000 1.789 236 H HN 0.431 nan 8.280 nan 0.000 0.547 237 T N 4.037 118.670 114.554 0.131 0.000 2.824 237 T HA 0.580 4.927 4.350 -0.004 0.000 0.280 237 T C 0.606 175.255 174.700 -0.086 0.000 0.995 237 T CA -0.616 61.483 62.100 -0.002 0.000 1.009 237 T CB 0.546 69.427 68.868 0.022 0.000 0.955 237 T HN 0.496 nan 8.240 nan 0.000 0.452 238 I N -0.297 120.138 120.570 -0.225 0.000 3.264 238 I HA 0.914 5.082 4.170 -0.004 0.000 0.315 238 I C -1.347 174.590 176.117 -0.300 0.000 1.154 238 I CA -1.335 59.802 61.300 -0.273 0.000 0.962 238 I CB 2.169 39.960 38.000 -0.348 0.000 1.265 238 I HN 0.405 nan 8.210 nan 0.000 0.463 239 V N 3.486 123.269 119.914 -0.218 0.000 2.588 239 V HA 0.498 4.616 4.120 -0.004 0.000 0.304 239 V C -0.444 175.578 176.094 -0.119 0.000 1.042 239 V CA -0.524 61.688 62.300 -0.146 0.000 0.877 239 V CB 1.986 33.759 31.823 -0.082 0.000 0.996 239 V HN 0.614 nan 8.190 nan 0.000 0.425 240 V N 6.665 126.543 119.914 -0.061 0.000 2.555 240 V HA 0.373 4.491 4.120 -0.004 0.000 0.286 240 V C 0.925 177.022 176.094 0.004 0.000 1.044 240 V CA 0.596 62.896 62.300 0.001 0.000 1.026 240 V CB 1.189 33.068 31.823 0.093 0.000 0.981 240 V HN 1.094 nan 8.190 nan 0.000 0.480 241 T N 0.265 114.823 114.554 0.006 0.000 2.893 241 T HA 0.300 4.648 4.350 -0.004 0.000 0.279 241 T C 0.666 175.376 174.700 0.018 0.000 0.991 241 T CA -0.690 61.413 62.100 0.005 0.000 0.950 241 T CB 1.174 70.041 68.868 -0.002 0.000 1.223 241 T HN 0.539 nan 8.240 nan 0.000 0.585 242 D N 0.910 121.318 120.400 0.014 0.000 2.312 242 D HA -0.033 4.605 4.640 -0.004 0.000 0.211 242 D C 0.805 177.119 176.300 0.024 0.000 0.964 242 D CA 1.160 55.169 54.000 0.016 0.000 0.877 242 D CB -0.141 40.665 40.800 0.010 0.000 0.924 242 D HN 0.754 nan 8.370 nan 0.000 0.515 243 N N -0.989 117.733 118.700 0.038 0.000 2.387 243 N HA 0.304 5.042 4.740 -0.004 0.000 0.259 243 N C 0.485 176.085 175.510 0.151 0.000 1.369 243 N CA -0.078 53.013 53.050 0.069 0.000 0.867 243 N CB 1.122 39.645 38.487 0.059 0.000 1.341 243 N HN 0.067 nan 8.380 nan 0.000 0.495 244 G N -0.546 108.325 108.800 0.119 0.000 2.451 244 G HA2 0.277 4.235 3.960 -0.004 0.000 0.083 244 G HA3 0.277 4.235 3.960 -0.004 0.000 0.083 244 G C -1.431 173.515 174.900 0.077 0.000 1.107 244 G CA -0.136 45.078 45.100 0.189 0.000 1.117 244 G HN 0.971 nan 8.290 nan 0.000 0.454 245 C N -1.310 118.015 119.300 0.042 0.000 3.332 245 C HA 0.910 5.368 4.460 -0.004 0.000 0.329 245 C C -1.028 173.925 174.990 -0.062 0.000 1.434 245 C CA -0.499 58.503 59.018 -0.026 0.000 1.314 245 C CB 1.369 29.077 27.740 -0.053 0.000 1.664 245 C HN 1.155 nan 8.230 nan 0.000 0.457 246 E N 0.553 120.696 120.200 -0.095 0.000 2.241 246 E HA 0.596 4.944 4.350 -0.004 0.000 0.263 246 E C -1.374 175.141 176.600 -0.140 0.000 0.882 246 E CA -0.543 55.792 56.400 -0.107 0.000 0.769 246 E CB 1.429 31.076 29.700 -0.087 0.000 1.185 246 E HN 0.686 nan 8.360 nan 0.000 0.415 247 I N 6.381 126.849 120.570 -0.169 0.000 2.363 247 I HA 0.053 4.221 4.170 -0.004 0.000 0.292 247 I C 1.214 177.229 176.117 -0.170 0.000 1.075 247 I CA -0.048 61.120 61.300 -0.220 0.000 1.333 247 I CB 0.694 38.480 38.000 -0.356 0.000 1.415 247 I HN 0.619 nan 8.210 nan 0.000 0.502 248 L N 4.565 125.716 121.223 -0.120 0.000 2.395 248 L HA -0.034 4.304 4.340 -0.004 0.000 0.218 248 L C 1.638 178.493 176.870 -0.025 0.000 1.130 248 L CA 0.762 55.562 54.840 -0.066 0.000 0.826 248 L CB -0.555 41.476 42.059 -0.046 0.000 0.941 248 L HN 0.742 nan 8.230 nan 0.000 0.451 249 T N -2.758 111.795 114.554 -0.002 0.000 3.248 249 T HA 0.276 4.624 4.350 -0.004 0.000 0.271 249 T C 0.112 174.891 174.700 0.132 0.000 1.005 249 T CA -0.410 61.758 62.100 0.113 0.000 0.902 249 T CB -0.129 68.890 68.868 0.252 0.000 1.102 249 T HN -0.083 nan 8.240 nan 0.000 0.548 250 L N 2.608 123.801 121.223 -0.049 0.000 2.485 250 L HA 0.359 4.697 4.340 -0.004 0.000 0.275 250 L C 0.365 177.275 176.870 0.066 0.000 1.207 250 L CA 0.433 55.243 54.840 -0.051 0.000 0.855 250 L CB 0.312 42.294 42.059 -0.129 0.000 1.114 250 L HN 0.268 nan 8.230 nan 0.000 0.485 251 R N 3.021 123.591 120.500 0.116 0.000 2.902 251 R HA 0.328 4.666 4.340 -0.004 0.000 0.258 251 R C 0.897 177.234 176.300 0.062 0.000 1.071 251 R CA -0.721 55.436 56.100 0.095 0.000 1.024 251 R CB 1.080 31.451 30.300 0.118 0.000 1.184 251 R HN 0.649 nan 8.270 nan 0.000 0.492 252 K N 0.544 120.974 120.400 0.051 0.000 2.209 252 K HA -0.157 4.161 4.320 -0.004 0.000 0.204 252 K C 0.620 177.244 176.600 0.040 0.000 1.048 252 K CA 1.960 58.268 56.287 0.036 0.000 0.940 252 K CB -0.002 32.518 32.500 0.034 0.000 0.729 252 K HN 0.652 nan 8.250 nan 0.000 0.451 253 D N 0.745 121.178 120.400 0.055 0.000 2.349 253 D HA -0.049 4.589 4.640 -0.004 0.000 0.215 253 D C -0.217 176.131 176.300 0.081 0.000 1.016 253 D CA -0.021 54.012 54.000 0.055 0.000 0.870 253 D CB -0.168 40.659 40.800 0.045 0.000 0.917 253 D HN 0.093 nan 8.370 nan 0.000 0.524 254 D N 1.464 121.927 120.400 0.106 0.000 2.414 254 D HA 0.023 4.660 4.640 -0.004 0.000 0.242 254 D C 0.794 177.143 176.300 0.080 0.000 1.129 254 D CA 0.654 54.753 54.000 0.164 0.000 0.885 254 D CB 1.523 42.411 40.800 0.148 0.000 1.198 254 D HN 0.169 nan 8.370 nan 0.000 0.437 255 T N -0.195 114.426 114.554 0.112 0.000 3.275 255 T HA 0.421 4.769 4.350 -0.004 0.000 0.265 255 T C 0.410 175.012 174.700 -0.163 0.000 0.978 255 T CA -0.515 61.597 62.100 0.020 0.000 0.923 255 T CB -0.235 68.692 68.868 0.099 0.000 1.126 255 T HN 0.298 nan 8.240 nan 0.000 0.538 256 I N 1.228 121.595 120.570 -0.339 0.000 2.647 256 I HA 0.548 4.716 4.170 -0.004 0.000 0.295 256 I C -2.715 173.221 176.117 -0.302 0.000 1.078 256 I CA -2.975 58.029 61.300 -0.493 0.000 1.048 256 I CB 2.576 39.954 38.000 -1.036 0.000 1.239 256 I HN -0.028 nan 8.210 nan 0.000 0.421 257 P HA 0.184 nan 4.420 nan 0.000 0.269 257 P C -0.092 177.096 177.300 -0.186 0.000 1.215 257 P CA -0.143 62.851 63.100 -0.177 0.000 0.780 257 P CB 0.917 32.525 31.700 -0.154 0.000 0.898 258 A N 2.733 125.465 122.820 -0.148 0.000 1.929 258 A HA 0.008 4.326 4.320 -0.004 0.000 0.216 258 A C 0.922 178.424 177.584 -0.135 0.000 1.176 258 A CA 1.155 53.104 52.037 -0.147 0.000 0.628 258 A CB -0.633 18.302 19.000 -0.109 0.000 0.816 258 A HN 0.524 nan 8.150 nan 0.000 0.444 259 I N 0.544 121.044 120.570 -0.116 0.000 2.378 259 I HA 0.374 4.541 4.170 -0.004 0.000 0.291 259 I C -1.109 174.941 176.117 -0.112 0.000 0.992 259 I CA -0.348 60.892 61.300 -0.101 0.000 1.154 259 I CB 1.752 39.705 38.000 -0.079 0.000 1.315 259 I HN 0.076 nan 8.210 nan 0.000 0.448 260 I N 5.075 125.580 120.570 -0.107 0.000 2.378 260 I HA 0.341 4.509 4.170 -0.004 0.000 0.291 260 I C -0.054 175.989 176.117 -0.124 0.000 0.992 260 I CA -0.237 60.980 61.300 -0.139 0.000 1.154 260 I CB 1.903 39.831 38.000 -0.121 0.000 1.315 260 I HN 0.473 nan 8.210 nan 0.000 0.448 261 S N 3.703 119.282 115.700 -0.200 0.000 2.526 261 S HA 0.483 4.951 4.470 -0.004 0.000 0.293 261 S C -0.239 174.189 174.600 -0.285 0.000 1.092 261 S CA -0.505 57.614 58.200 -0.134 0.000 0.980 261 S CB 0.782 63.938 63.200 -0.074 0.000 1.048 261 S HN 0.644 nan 8.310 nan 0.000 0.483 262 H N 1.163 120.219 119.070 -0.023 0.000 2.592 262 H HA 0.418 4.972 4.556 -0.004 0.000 0.279 262 H C -0.532 174.788 175.328 -0.015 0.000 1.089 262 H CA -0.377 55.660 56.048 -0.018 0.000 1.150 262 H CB 0.257 30.011 29.762 -0.013 0.000 1.575 262 H HN 0.435 nan 8.280 nan 0.000 0.547 263 D N 0.957 121.390 120.400 0.056 0.000 2.312 263 D HA 0.099 4.737 4.640 -0.004 0.000 0.248 263 D C 0.609 176.913 176.300 0.007 0.000 1.086 263 D CA -0.154 53.865 54.000 0.032 0.000 0.948 263 D CB 1.374 42.186 40.800 0.020 0.000 1.162 263 D HN 0.165 nan 8.370 nan 0.000 0.446 264 E N 0.000 120.204 120.200 0.007 0.000 2.725 264 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 264 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 264 E CB 0.000 29.701 29.700 0.002 0.000 0.812 264 E HN 0.000 nan 8.360 nan 0.000 0.440