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 2b4g_1_C DATA FIRST_RESID 1 DATA SEQUENCE MSLKVNILGH EFSNPFMNAA GVLCTTEEDL RRMTESESGS LIGKSCTLAP DATA SEQUENCE RTGNPEPRYF GLPLGSINSM GLPNLGVDFY LSYAAQTHDY SRKPLFLSMS DATA SEQUENCE GLSVEESVEM VKKLVPITKE KGTILELNLS CPNVPGKPQV GYDFDTTRTY DATA SEQUENCE LQKVSEAYGL PFGVKMPPYF DIAHFDMAAA VLNDFPLVKF ITCVNSIGNG DATA SEQUENCE LVIDPANETV VIKPKQGFGG LGGKYVLPTA LANVNAFFRR CPDKLVFGCG DATA SEQUENCE GVYSGEEAFL HILAGASMVQ VGTALHDEGP IIFARLNKEL QEIMTNKGYK DATA SEQUENCE TLDEFRGRVK TMD 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 0.000 176.352 176.300 0.087 0.000 1.140 1 M CA 0.000 55.352 55.300 0.087 0.000 0.988 1 M CB 0.000 32.649 32.600 0.081 0.000 1.302 2 S N 4.381 120.141 115.700 0.101 0.000 2.566 2 S HA 0.690 5.160 4.470 -0.001 0.000 0.273 2 S C -0.560 174.099 174.600 0.099 0.000 1.157 2 S CA -0.686 57.569 58.200 0.091 0.000 0.938 2 S CB 1.015 64.260 63.200 0.074 0.000 1.087 2 S HN 0.875 nan 8.310 nan 0.000 0.474 3 L N 3.528 124.810 121.223 0.098 0.000 2.653 3 L HA 0.298 4.638 4.340 -0.001 0.000 0.231 3 L C 0.676 177.577 176.870 0.052 0.000 1.153 3 L CA -0.203 54.690 54.840 0.088 0.000 0.933 3 L CB -0.129 42.006 42.059 0.127 0.000 1.175 3 L HN 0.433 nan 8.230 nan 0.000 0.473 4 K N 1.403 121.839 120.400 0.060 0.000 2.380 4 K HA 0.264 4.584 4.320 -0.001 0.000 0.267 4 K C -0.312 176.313 176.600 0.042 0.000 0.990 4 K CA 0.061 56.390 56.287 0.069 0.000 0.946 4 K CB 1.847 34.391 32.500 0.072 0.000 0.937 4 K HN -0.175 nan 8.250 nan 0.000 0.491 5 V N 3.035 123.003 119.914 0.091 0.000 2.569 5 V HA 0.179 4.299 4.120 -0.001 0.000 0.301 5 V C -0.482 175.744 176.094 0.219 0.000 1.044 5 V CA -1.008 61.331 62.300 0.066 0.000 0.874 5 V CB 1.735 33.503 31.823 -0.092 0.000 1.002 5 V HN 0.634 nan 8.190 nan 0.000 0.424 6 N N 6.410 125.203 118.700 0.155 0.000 2.707 6 N HA 0.613 5.352 4.740 -0.001 0.000 0.235 6 N C -0.759 174.860 175.510 0.182 0.000 1.028 6 N CA -0.027 53.130 53.050 0.179 0.000 0.906 6 N CB 1.984 40.531 38.487 0.101 0.000 1.131 6 N HN 0.841 nan 8.380 nan 0.000 0.509 7 I N -2.419 118.327 120.570 0.294 0.000 2.994 7 I HA 0.422 4.592 4.170 -0.001 0.000 0.306 7 I C 0.410 176.740 176.117 0.355 0.000 1.195 7 I CA -0.987 60.471 61.300 0.264 0.000 1.001 7 I CB 2.033 40.163 38.000 0.215 0.000 1.244 7 I HN 0.226 nan 8.210 nan 0.000 0.437 8 L N 2.745 124.131 121.223 0.272 0.000 4.232 8 L HA -0.244 4.095 4.340 -0.001 0.000 0.415 8 L C 1.132 178.132 176.870 0.217 0.000 1.168 8 L CA 0.833 55.850 54.840 0.295 0.000 0.966 8 L CB -2.122 40.177 42.059 0.400 0.000 2.052 8 L HN 1.384 nan 8.230 nan 0.000 0.887 9 G N -1.486 107.354 108.800 0.067 0.000 2.143 9 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.249 9 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.249 9 G C 0.133 174.783 174.900 -0.417 0.000 0.981 9 G CA 0.473 45.471 45.100 -0.169 0.000 0.665 9 G HN 0.629 nan 8.290 nan 0.000 0.528 10 H N -0.472 118.606 119.070 0.013 0.000 2.865 10 H HA 0.593 5.148 4.556 -0.001 0.000 0.372 10 H C -0.663 174.594 175.328 -0.118 0.000 1.173 10 H CA -0.599 55.361 56.048 -0.147 0.000 1.147 10 H CB 2.070 31.599 29.762 -0.388 0.000 1.805 10 H HN 0.316 nan 8.280 nan 0.000 0.553 11 E N 1.967 122.110 120.200 -0.095 0.000 2.145 11 E HA 0.318 4.667 4.350 -0.001 0.000 0.270 11 E C -1.308 175.199 176.600 -0.154 0.000 0.906 11 E CA -0.533 55.854 56.400 -0.023 0.000 0.761 11 E CB 0.799 30.505 29.700 0.009 0.000 1.116 11 E HN 0.258 nan 8.360 nan 0.000 0.408 12 F N 2.536 122.516 119.950 0.050 0.000 2.420 12 F HA 0.221 4.747 4.527 -0.001 0.000 0.342 12 F C 1.526 177.338 175.800 0.021 0.000 1.113 12 F CA -0.546 57.471 58.000 0.029 0.000 1.059 12 F CB 1.925 40.924 39.000 -0.003 0.000 1.128 12 F HN 0.472 nan 8.300 nan 0.000 0.475 13 S N 1.578 117.385 115.700 0.178 0.000 2.382 13 S HA -0.157 4.313 4.470 -0.001 0.000 0.228 13 S C 0.203 174.882 174.600 0.132 0.000 1.027 13 S CA 1.487 59.762 58.200 0.126 0.000 0.991 13 S CB -0.615 62.646 63.200 0.103 0.000 0.823 13 S HN 0.838 nan 8.310 nan 0.000 0.469 14 N N -1.386 117.402 118.700 0.146 0.000 2.825 14 N HA 0.315 5.055 4.740 -0.001 0.000 0.253 14 N C -3.143 172.350 175.510 -0.028 0.000 1.426 14 N CA -1.540 51.570 53.050 0.100 0.000 0.851 14 N CB 0.799 39.418 38.487 0.220 0.000 1.470 14 N HN -0.291 nan 8.380 nan 0.000 0.517 15 P HA 0.141 nan 4.420 nan 0.000 0.245 15 P C -0.790 176.189 177.300 -0.534 0.000 1.212 15 P CA 0.458 63.258 63.100 -0.500 0.000 0.774 15 P CB -0.124 31.202 31.700 -0.623 0.000 0.999 16 F N 2.102 122.006 119.950 -0.077 0.000 2.396 16 F HA 0.446 4.973 4.527 -0.000 0.000 0.343 16 F C 1.207 176.932 175.800 -0.125 0.000 1.104 16 F CA -0.473 57.525 58.000 -0.004 0.000 1.161 16 F CB 0.656 39.797 39.000 0.236 0.000 1.146 16 F HN -0.165 nan 8.300 nan 0.000 0.522 17 M N 1.792 121.448 119.600 0.093 0.000 2.683 17 M HA 0.488 4.967 4.480 -0.001 0.000 0.274 17 M C -1.267 175.098 176.300 0.108 0.000 1.272 17 M CA -1.217 54.025 55.300 -0.097 0.000 0.833 17 M CB 2.154 34.650 32.600 -0.174 0.000 1.708 17 M HN 0.508 nan 8.290 nan 0.000 0.463 18 N N 1.201 119.935 118.700 0.056 0.000 2.482 18 N HA 0.406 5.146 4.740 -0.001 0.000 0.260 18 N C -0.608 174.934 175.510 0.053 0.000 1.236 18 N CA -0.194 52.961 53.050 0.174 0.000 0.938 18 N CB 0.860 39.423 38.487 0.127 0.000 1.128 18 N HN 0.827 nan 8.380 nan 0.000 0.448 19 A N 0.545 123.397 122.820 0.054 0.000 2.371 19 A HA 0.534 4.854 4.320 -0.001 0.000 0.257 19 A C 0.551 178.141 177.584 0.011 0.000 1.089 19 A CA -0.399 51.646 52.037 0.013 0.000 0.794 19 A CB -0.203 18.807 19.000 0.016 0.000 1.029 19 A HN 0.971 nan 8.150 nan 0.000 0.488 20 A N 0.735 123.551 122.820 -0.006 0.000 2.531 20 A HA 0.481 4.800 4.320 -0.001 0.000 0.236 20 A C 1.614 179.195 177.584 -0.005 0.000 1.062 20 A CA 0.906 52.936 52.037 -0.012 0.000 0.760 20 A CB -0.597 18.390 19.000 -0.022 0.000 0.995 20 A HN 2.738 nan 8.150 nan 0.000 0.501 21 G N 0.619 109.413 108.800 -0.010 0.000 2.317 21 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.227 21 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.227 21 G C 0.218 175.127 174.900 0.014 0.000 1.042 21 G CA 0.103 45.203 45.100 0.001 0.000 0.623 21 G HN 1.576 nan 8.290 nan 0.000 0.509 22 V N 1.954 121.883 119.914 0.024 0.000 2.407 22 V HA 0.653 4.772 4.120 -0.001 0.000 0.278 22 V C 1.149 177.269 176.094 0.043 0.000 1.037 22 V CA 0.086 62.407 62.300 0.033 0.000 0.900 22 V CB 1.373 33.224 31.823 0.048 0.000 0.983 22 V HN 1.314 nan 8.190 nan 0.000 0.459 23 L N 5.763 127.007 121.223 0.036 0.000 3.762 23 L HA -0.223 4.117 4.340 -0.001 0.000 0.460 23 L C 0.519 177.411 176.870 0.037 0.000 1.255 23 L CA 1.578 56.441 54.840 0.038 0.000 0.783 23 L CB -0.657 41.438 42.059 0.059 0.000 1.600 23 L HN 1.115 nan 8.230 nan 0.000 0.862 24 C N -4.352 114.969 119.300 0.035 0.000 3.905 24 C HA 0.406 4.866 4.460 -0.001 0.000 0.330 24 C C 1.517 176.568 174.990 0.103 0.000 2.776 24 C CA 0.093 59.136 59.018 0.042 0.000 1.565 24 C CB -0.591 27.162 27.740 0.021 0.000 3.175 24 C HN 0.557 nan 8.230 nan 0.000 0.359 25 T N 2.125 116.744 114.554 0.108 0.000 2.953 25 T HA 0.153 4.503 4.350 -0.001 0.000 0.247 25 T C 1.161 175.960 174.700 0.165 0.000 1.029 25 T CA 1.995 64.202 62.100 0.178 0.000 1.144 25 T CB 0.116 69.031 68.868 0.077 0.000 0.870 25 T HN 0.853 nan 8.240 nan 0.000 0.446 26 T N -0.293 114.281 114.554 0.033 0.000 2.897 26 T HA 0.433 4.782 4.350 -0.001 0.000 0.278 26 T C 1.002 175.750 174.700 0.080 0.000 0.981 26 T CA -0.720 61.336 62.100 -0.074 0.000 0.973 26 T CB 1.965 70.780 68.868 -0.088 0.000 1.092 26 T HN 0.152 nan 8.240 nan 0.000 0.543 27 E N -0.120 120.189 120.200 0.181 0.000 2.077 27 E HA -0.207 4.142 4.350 -0.001 0.000 0.193 27 E C 1.875 178.525 176.600 0.084 0.000 0.989 27 E CA 1.332 57.867 56.400 0.226 0.000 0.800 27 E CB -0.062 29.829 29.700 0.318 0.000 0.746 27 E HN 0.779 nan 8.360 nan 0.000 0.452 28 E N 1.186 121.423 120.200 0.060 0.000 2.077 28 E HA -0.208 4.142 4.350 -0.001 0.000 0.193 28 E C 1.529 178.146 176.600 0.028 0.000 0.989 28 E CA 1.885 58.310 56.400 0.042 0.000 0.800 28 E CB -0.241 29.473 29.700 0.024 0.000 0.746 28 E HN 0.269 nan 8.360 nan 0.000 0.452 29 D N 0.064 120.474 120.400 0.017 0.000 2.092 29 D HA -0.178 4.461 4.640 -0.001 0.000 0.193 29 D C 2.098 178.401 176.300 0.006 0.000 0.994 29 D CA 1.327 55.336 54.000 0.015 0.000 0.828 29 D CB -0.371 40.441 40.800 0.020 0.000 0.963 29 D HN 0.264 nan 8.370 nan 0.000 0.450 30 L N 0.206 121.402 121.223 -0.046 0.000 2.083 30 L HA -0.107 4.232 4.340 -0.001 0.000 0.209 30 L C 2.626 179.523 176.870 0.046 0.000 1.083 30 L CA 0.877 55.652 54.840 -0.109 0.000 0.752 30 L CB -0.305 41.408 42.059 -0.577 0.000 0.899 30 L HN -0.036 nan 8.230 nan 0.000 0.433 31 R N 0.436 120.985 120.500 0.081 0.000 2.091 31 R HA -0.175 4.164 4.340 -0.001 0.000 0.238 31 R C 2.474 178.817 176.300 0.072 0.000 1.136 31 R CA 1.534 57.704 56.100 0.117 0.000 0.959 31 R CB -0.061 30.301 30.300 0.103 0.000 0.856 31 R HN 0.269 nan 8.270 nan 0.000 0.437 32 R N -0.554 119.977 120.500 0.052 0.000 2.092 32 R HA -0.052 4.288 4.340 -0.001 0.000 0.231 32 R C 2.364 178.691 176.300 0.046 0.000 1.119 32 R CA 1.370 57.496 56.100 0.044 0.000 0.970 32 R CB -0.198 30.125 30.300 0.038 0.000 0.864 32 R HN 0.225 nan 8.270 nan 0.000 0.440 33 M N 0.195 119.820 119.600 0.042 0.000 2.117 33 M HA -0.113 4.367 4.480 -0.001 0.000 0.262 33 M C 2.013 178.314 176.300 0.002 0.000 1.065 33 M CA 1.818 57.124 55.300 0.010 0.000 1.114 33 M CB -0.878 31.723 32.600 0.003 0.000 1.361 33 M HN 0.123 nan 8.290 nan 0.000 0.408 34 T N 0.049 114.641 114.554 0.062 0.000 2.821 34 T HA -0.121 4.229 4.350 -0.001 0.000 0.267 34 T C 1.646 176.355 174.700 0.015 0.000 1.046 34 T CA 1.245 63.385 62.100 0.066 0.000 1.139 34 T CB -0.178 68.750 68.868 0.099 0.000 0.871 34 T HN 0.473 nan 8.240 nan 0.000 0.454 35 E N 1.639 121.851 120.200 0.020 0.000 2.204 35 E HA -0.022 4.328 4.350 -0.001 0.000 0.194 35 E C 1.464 178.075 176.600 0.019 0.000 0.989 35 E CA 0.448 56.858 56.400 0.015 0.000 0.824 35 E CB -0.033 29.680 29.700 0.022 0.000 0.756 35 E HN 0.496 nan 8.360 nan 0.000 0.477 36 S N 0.891 116.603 115.700 0.020 0.000 2.587 36 S HA -0.016 4.454 4.470 -0.001 0.000 0.260 36 S C 0.953 175.564 174.600 0.020 0.000 1.353 36 S CA -0.455 57.768 58.200 0.038 0.000 0.995 36 S CB 0.787 64.020 63.200 0.055 0.000 0.912 36 S HN -0.038 nan 8.310 nan 0.000 0.568 37 E N 0.914 121.156 120.200 0.069 0.000 2.512 37 E HA 0.051 4.401 4.350 -0.001 0.000 0.195 37 E C 0.721 177.354 176.600 0.054 0.000 1.083 37 E CA 0.241 56.687 56.400 0.076 0.000 0.873 37 E CB -0.643 29.122 29.700 0.108 0.000 0.897 37 E HN 0.725 nan 8.360 nan 0.000 0.514 38 S N -0.614 115.003 115.700 -0.138 0.000 2.563 38 S HA 0.144 4.613 4.470 -0.001 0.000 0.284 38 S C 1.478 176.044 174.600 -0.058 0.000 1.331 38 S CA -0.011 57.997 58.200 -0.320 0.000 1.047 38 S CB 1.502 64.117 63.200 -0.976 0.000 0.859 38 S HN 0.148 nan 8.310 nan 0.000 0.514 39 G N 1.072 109.905 108.800 0.055 0.000 2.443 39 G HA2 0.207 4.166 3.960 -0.001 0.000 0.219 39 G HA3 0.207 4.166 3.960 -0.001 0.000 0.219 39 G C 0.574 175.608 174.900 0.223 0.000 1.131 39 G CA 0.679 45.867 45.100 0.147 0.000 0.775 39 G HN 0.988 nan 8.290 nan 0.000 0.547 40 S N -1.806 113.963 115.700 0.116 0.000 2.800 40 S HA 0.704 5.174 4.470 -0.001 0.000 0.293 40 S C -1.725 172.896 174.600 0.035 0.000 1.209 40 S CA -0.294 58.023 58.200 0.196 0.000 0.884 40 S CB 0.742 64.244 63.200 0.504 0.000 1.244 40 S HN 0.849 nan 8.310 nan 0.000 0.540 41 L N 0.144 121.438 121.223 0.118 0.000 2.671 41 L HA 0.832 5.171 4.340 -0.001 0.000 0.259 41 L C -1.780 175.169 176.870 0.132 0.000 1.021 41 L CA -0.992 53.874 54.840 0.043 0.000 0.871 41 L CB 1.783 43.854 42.059 0.019 0.000 1.472 41 L HN 0.800 nan 8.230 nan 0.000 0.410 42 I N 0.731 121.340 120.570 0.065 0.000 2.619 42 I HA 0.729 4.899 4.170 -0.001 0.000 0.292 42 I C 0.295 176.434 176.117 0.038 0.000 1.100 42 I CA -0.400 60.958 61.300 0.097 0.000 1.043 42 I CB 2.100 40.120 38.000 0.033 0.000 1.239 42 I HN 0.903 nan 8.210 nan 0.000 0.420 43 G N 4.452 113.271 108.800 0.031 0.000 2.527 43 G HA2 0.157 4.116 3.960 -0.001 0.000 0.248 43 G HA3 0.157 4.116 3.960 -0.001 0.000 0.248 43 G C -0.500 174.307 174.900 -0.154 0.000 1.231 43 G CA -0.420 44.650 45.100 -0.051 0.000 0.838 43 G HN 0.750 nan 8.290 nan 0.000 0.570 44 K N 1.290 121.572 120.400 -0.197 0.000 2.530 44 K HA 0.023 4.342 4.320 -0.001 0.000 0.280 44 K C 0.725 177.123 176.600 -0.336 0.000 1.004 44 K CA 0.207 56.368 56.287 -0.209 0.000 1.071 44 K CB 0.073 32.504 32.500 -0.115 0.000 0.876 44 K HN 0.255 nan 8.250 nan 0.000 0.487 45 S N 3.754 119.346 115.700 -0.181 0.000 2.885 45 S HA -0.053 4.416 4.470 -0.001 0.000 0.334 45 S C 0.242 174.739 174.600 -0.172 0.000 1.224 45 S CA 0.012 58.122 58.200 -0.151 0.000 1.080 45 S CB -1.237 61.913 63.200 -0.083 0.000 0.801 45 S HN 0.702 nan 8.310 nan 0.000 0.510 46 C N 3.395 122.585 119.300 -0.184 0.000 2.401 46 C HA 0.956 5.416 4.460 -0.001 0.000 0.356 46 C C 0.554 175.545 174.990 0.001 0.000 1.192 46 C CA -0.827 58.136 59.018 -0.091 0.000 2.028 46 C CB 0.729 28.416 27.740 -0.087 0.000 2.344 46 C HN 0.783 nan 8.230 nan 0.000 0.525 47 T N -0.552 114.037 114.554 0.057 0.000 2.926 47 T HA 0.470 4.819 4.350 -0.001 0.000 0.289 47 T C 0.754 175.500 174.700 0.076 0.000 1.054 47 T CA -0.861 61.270 62.100 0.052 0.000 1.015 47 T CB 1.071 69.964 68.868 0.041 0.000 1.167 47 T HN 0.690 nan 8.240 nan 0.000 0.526 48 L N 0.279 121.535 121.223 0.055 0.000 2.042 48 L HA 0.118 4.458 4.340 -0.001 0.000 0.210 48 L C 1.536 178.445 176.870 0.065 0.000 1.076 48 L CA 1.480 56.353 54.840 0.056 0.000 0.749 48 L CB -0.581 41.499 42.059 0.035 0.000 0.893 48 L HN 0.908 nan 8.230 nan 0.000 0.432 49 A N -1.318 121.536 122.820 0.057 0.000 2.330 49 A HA 0.613 4.933 4.320 -0.001 0.000 0.329 49 A C -2.434 175.187 177.584 0.062 0.000 1.135 49 A CA -1.605 50.464 52.037 0.053 0.000 0.817 49 A CB 0.614 19.636 19.000 0.036 0.000 1.269 49 A HN -0.135 nan 8.150 nan 0.000 0.469 50 P HA 0.283 nan 4.420 nan 0.000 0.267 50 P C -0.678 176.645 177.300 0.039 0.000 1.200 50 P CA 0.218 63.348 63.100 0.050 0.000 0.772 50 P CB 0.411 32.123 31.700 0.020 0.000 0.855 51 R N 0.318 120.842 120.500 0.041 0.000 2.686 51 R HA 0.339 4.679 4.340 -0.001 0.000 0.286 51 R C 1.163 177.476 176.300 0.021 0.000 0.969 51 R CA -0.436 55.682 56.100 0.029 0.000 0.898 51 R CB 1.299 31.617 30.300 0.031 0.000 1.183 51 R HN 0.447 nan 8.270 nan 0.000 0.456 52 T N -1.181 113.382 114.554 0.015 0.000 3.043 52 T HA 0.212 4.562 4.350 -0.001 0.000 0.263 52 T C 1.091 175.800 174.700 0.015 0.000 1.094 52 T CA 0.396 62.502 62.100 0.011 0.000 1.127 52 T CB 0.023 68.896 68.868 0.008 0.000 0.905 52 T HN 0.877 nan 8.240 nan 0.000 0.490 53 G N 1.741 110.552 108.800 0.018 0.000 2.681 53 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.220 53 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.220 53 G C -0.909 174.003 174.900 0.021 0.000 1.353 53 G CA -0.528 44.584 45.100 0.021 0.000 0.872 53 G HN 0.579 nan 8.290 nan 0.000 0.557 54 N N 1.377 120.092 118.700 0.025 0.000 2.445 54 N HA 0.558 5.298 4.740 -0.001 0.000 0.264 54 N C -2.277 173.249 175.510 0.027 0.000 1.227 54 N CA -1.033 52.032 53.050 0.025 0.000 0.963 54 N CB 0.152 38.657 38.487 0.030 0.000 1.188 54 N HN 0.373 nan 8.380 nan 0.000 0.491 55 P HA 0.034 nan 4.420 nan 0.000 0.266 55 P C -0.350 176.969 177.300 0.032 0.000 1.195 55 P CA 0.375 63.490 63.100 0.024 0.000 0.768 55 P CB 0.527 32.239 31.700 0.020 0.000 0.838 56 E N 3.463 123.683 120.200 0.033 0.000 2.318 56 E HA 0.267 4.617 4.350 -0.001 0.000 0.265 56 E C -1.851 174.771 176.600 0.037 0.000 1.069 56 E CA -1.757 54.669 56.400 0.044 0.000 0.893 56 E CB -0.018 29.710 29.700 0.046 0.000 1.076 56 E HN 0.422 nan 8.360 nan 0.000 0.414 57 P HA 0.037 nan 4.420 nan 0.000 0.271 57 P C -0.514 176.830 177.300 0.075 0.000 1.216 57 P CA 0.113 63.257 63.100 0.073 0.000 0.776 57 P CB 0.633 32.381 31.700 0.080 0.000 0.881 58 R N 1.027 121.593 120.500 0.109 0.000 2.549 58 R HA 0.253 4.593 4.340 -0.001 0.000 0.344 58 R C -0.701 175.697 176.300 0.162 0.000 0.979 58 R CA -0.381 55.782 56.100 0.105 0.000 1.140 58 R CB 0.193 30.545 30.300 0.086 0.000 1.377 58 R HN 0.427 nan 8.270 nan 0.000 0.541 59 Y N 0.513 120.848 120.300 0.058 0.000 2.504 59 Y HA 0.564 5.114 4.550 -0.001 0.000 0.344 59 Y C -2.025 173.970 175.900 0.159 0.000 1.023 59 Y CA -1.816 56.316 58.100 0.052 0.000 1.020 59 Y CB 2.127 40.574 38.460 -0.023 0.000 1.282 59 Y HN 0.026 nan 8.280 nan 0.000 0.454 60 F N 4.347 123.988 119.950 -0.516 0.000 2.573 60 F HA 0.655 5.182 4.527 -0.000 0.000 0.316 60 F C -0.229 175.284 175.800 -0.478 0.000 1.148 60 F CA -0.773 57.057 58.000 -0.284 0.000 0.940 60 F CB 1.625 40.542 39.000 -0.138 0.000 1.214 60 F HN 0.742 nan 8.300 nan 0.000 0.448 61 G N 6.751 115.129 108.800 -0.703 0.000 2.355 61 G HA2 0.514 4.474 3.960 -0.001 0.000 0.276 61 G HA3 0.514 4.474 3.960 -0.001 0.000 0.276 61 G C -1.150 173.350 174.900 -0.667 0.000 1.198 61 G CA -0.404 44.417 45.100 -0.464 0.000 0.876 61 G HN 0.653 nan 8.290 nan 0.000 0.478 62 L N 3.165 124.214 121.223 -0.290 0.000 2.322 62 L HA 0.374 4.714 4.340 -0.001 0.000 0.269 62 L C -1.334 175.491 176.870 -0.075 0.000 1.012 62 L CA -2.091 52.672 54.840 -0.129 0.000 0.815 62 L CB 2.421 44.540 42.059 0.101 0.000 1.295 62 L HN 0.306 nan 8.230 nan 0.000 0.438 63 P HA -0.116 nan 4.420 nan 0.000 0.217 63 P C 1.033 178.240 177.300 -0.156 0.000 1.148 63 P CA 1.301 64.349 63.100 -0.087 0.000 0.828 63 P CB 0.213 31.873 31.700 -0.066 0.000 0.783 64 L N -2.995 118.086 121.223 -0.237 0.000 2.700 64 L HA 0.410 4.750 4.340 -0.001 0.000 0.234 64 L C 1.263 177.898 176.870 -0.391 0.000 1.156 64 L CA 0.104 54.657 54.840 -0.477 0.000 0.946 64 L CB -0.141 41.388 42.059 -0.883 0.000 1.216 64 L HN 0.138 nan 8.230 nan 0.000 0.493 65 G N 0.194 108.972 108.800 -0.037 0.000 2.174 65 G HA2 -0.025 3.935 3.960 -0.001 0.000 0.070 65 G HA3 -0.025 3.935 3.960 -0.001 0.000 0.070 65 G C -0.905 174.085 174.900 0.150 0.000 1.120 65 G CA 0.126 45.340 45.100 0.190 0.000 1.194 65 G HN 0.217 nan 8.290 nan 0.000 0.435 66 S N -0.938 114.856 115.700 0.156 0.000 2.537 66 S HA 0.755 5.225 4.470 -0.001 0.000 0.270 66 S C -1.160 173.365 174.600 -0.125 0.000 1.142 66 S CA -0.251 57.873 58.200 -0.127 0.000 0.870 66 S CB 2.136 65.222 63.200 -0.191 0.000 1.112 66 S HN 1.594 nan 8.310 nan 0.000 0.466 67 I N 2.243 122.660 120.570 -0.256 0.000 2.474 67 I HA 0.706 4.875 4.170 -0.001 0.000 0.294 67 I C -1.458 174.524 176.117 -0.226 0.000 1.005 67 I CA -0.611 60.580 61.300 -0.180 0.000 1.113 67 I CB 1.676 39.607 38.000 -0.115 0.000 1.289 67 I HN 1.049 nan 8.210 nan 0.000 0.436 68 N N 3.326 121.973 118.700 -0.088 0.000 2.277 68 N HA 0.421 5.161 4.740 -0.001 0.000 0.286 68 N C -1.601 173.929 175.510 0.032 0.000 1.140 68 N CA -0.675 52.379 53.050 0.006 0.000 0.799 68 N CB 2.206 40.763 38.487 0.116 0.000 1.596 68 N HN 0.262 nan 8.380 nan 0.000 0.473 69 S N 2.008 117.741 115.700 0.053 0.000 2.300 69 S HA 0.223 4.693 4.470 -0.001 0.000 0.172 69 S C 0.535 175.168 174.600 0.055 0.000 1.484 69 S CA -0.630 57.600 58.200 0.049 0.000 1.265 69 S CB -0.262 62.966 63.200 0.047 0.000 1.313 69 S HN 0.601 nan 8.310 nan 0.000 0.387 70 M N 1.210 120.846 119.600 0.061 0.000 2.117 70 M HA 0.137 4.617 4.480 -0.001 0.000 0.262 70 M C 1.818 178.141 176.300 0.038 0.000 1.065 70 M CA 1.735 57.069 55.300 0.057 0.000 1.114 70 M CB -1.689 30.945 32.600 0.056 0.000 1.361 70 M HN 0.871 nan 8.290 nan 0.000 0.408 71 G N 0.716 109.533 108.800 0.029 0.000 2.165 71 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.226 71 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.226 71 G C 0.238 175.148 174.900 0.017 0.000 1.035 71 G CA 0.070 45.182 45.100 0.021 0.000 0.744 71 G HN 0.512 nan 8.290 nan 0.000 0.501 72 L N -1.747 119.484 121.223 0.013 0.000 3.762 72 L HA -0.126 4.214 4.340 -0.001 0.000 0.460 72 L C -1.474 175.408 176.870 0.020 0.000 1.255 72 L CA 0.555 55.401 54.840 0.009 0.000 0.783 72 L CB -1.243 40.818 42.059 0.002 0.000 1.600 72 L HN 0.399 nan 8.230 nan 0.000 0.862 73 P HA 0.200 nan 4.420 nan 0.000 0.276 73 P C -0.615 176.714 177.300 0.048 0.000 1.243 73 P CA 0.214 63.332 63.100 0.030 0.000 0.768 73 P CB 1.092 32.807 31.700 0.024 0.000 0.856 74 N N 1.429 120.172 118.700 0.072 0.000 2.859 74 N HA 0.209 4.948 4.740 -0.001 0.000 0.250 74 N C -0.040 175.558 175.510 0.147 0.000 1.341 74 N CA -0.949 52.196 53.050 0.160 0.000 0.881 74 N CB 0.374 38.965 38.487 0.173 0.000 1.516 74 N HN 0.011 nan 8.380 nan 0.000 0.503 75 L N 0.320 121.649 121.223 0.176 0.000 2.599 75 L HA 0.379 4.718 4.340 -0.001 0.000 0.230 75 L C 0.869 177.773 176.870 0.057 0.000 1.141 75 L CA 0.625 55.418 54.840 -0.079 0.000 0.877 75 L CB -1.217 40.480 42.059 -0.602 0.000 1.009 75 L HN 0.992 nan 8.230 nan 0.000 0.447 76 G N -0.620 108.338 108.800 0.264 0.000 2.692 76 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.686 76 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.686 76 G C 0.176 175.286 174.900 0.349 0.000 1.243 76 G CA -0.370 44.871 45.100 0.236 0.000 0.782 76 G HN -0.215 nan 8.290 nan 0.000 0.625 77 V N 0.764 120.844 119.914 0.276 0.000 2.392 77 V HA -0.122 3.998 4.120 -0.001 0.000 0.249 77 V C 2.486 178.721 176.094 0.236 0.000 1.059 77 V CA 3.122 65.595 62.300 0.288 0.000 1.051 77 V CB -0.520 31.397 31.823 0.156 0.000 0.658 77 V HN 0.780 nan 8.190 nan 0.000 0.455 78 D N -0.390 120.106 120.400 0.160 0.000 2.149 78 D HA -0.221 4.419 4.640 -0.001 0.000 0.198 78 D C 1.821 178.175 176.300 0.090 0.000 0.990 78 D CA 1.902 55.968 54.000 0.109 0.000 0.839 78 D CB -0.439 40.414 40.800 0.087 0.000 0.948 78 D HN 0.636 nan 8.370 nan 0.000 0.460 79 F N 0.454 120.367 119.950 -0.061 0.000 2.102 79 F HA -0.277 4.250 4.527 -0.001 0.000 0.298 79 F C 2.042 177.731 175.800 -0.186 0.000 1.105 79 F CA 1.376 59.257 58.000 -0.198 0.000 1.239 79 F CB -0.350 38.393 39.000 -0.427 0.000 0.991 79 F HN -0.088 nan 8.300 nan 0.000 0.474 80 Y N 0.547 120.843 120.300 -0.007 0.000 2.242 80 Y HA -0.157 4.393 4.550 -0.001 0.000 0.291 80 Y C 2.316 178.195 175.900 -0.034 0.000 1.137 80 Y CA 1.460 59.523 58.100 -0.062 0.000 1.181 80 Y CB -0.915 37.608 38.460 0.105 0.000 0.989 80 Y HN 0.077 nan 8.280 nan 0.000 0.527 81 L N -1.294 120.002 121.223 0.122 0.000 2.046 81 L HA -0.229 4.111 4.340 -0.001 0.000 0.208 81 L C 2.696 179.578 176.870 0.019 0.000 1.077 81 L CA 1.628 56.519 54.840 0.085 0.000 0.747 81 L CB -0.757 41.352 42.059 0.085 0.000 0.896 81 L HN 0.177 nan 8.230 nan 0.000 0.432 82 S N -0.800 114.873 115.700 -0.046 0.000 2.368 82 S HA -0.271 4.199 4.470 -0.001 0.000 0.225 82 S C 2.093 176.621 174.600 -0.120 0.000 1.030 82 S CA 1.227 59.380 58.200 -0.078 0.000 0.999 82 S CB -0.397 62.751 63.200 -0.088 0.000 0.844 82 S HN 0.468 nan 8.310 nan 0.000 0.459 83 Y N 1.971 122.055 120.300 -0.359 0.000 2.165 83 Y HA -0.091 4.459 4.550 -0.001 0.000 0.286 83 Y C 2.374 178.229 175.900 -0.075 0.000 1.155 83 Y CA 1.480 59.405 58.100 -0.292 0.000 1.164 83 Y CB -0.884 37.304 38.460 -0.454 0.000 0.978 83 Y HN 0.321 nan 8.280 nan 0.000 0.513 84 A N 0.098 122.915 122.820 -0.004 0.000 1.930 84 A HA -0.014 4.305 4.320 -0.001 0.000 0.217 84 A C 2.367 180.026 177.584 0.125 0.000 1.175 84 A CA 1.684 53.760 52.037 0.065 0.000 0.627 84 A CB -1.352 17.744 19.000 0.159 0.000 0.815 84 A HN 0.585 nan 8.150 nan 0.000 0.443 85 A N -1.491 121.358 122.820 0.048 0.000 1.855 85 A HA 0.007 4.327 4.320 -0.001 0.000 0.213 85 A C 2.130 179.729 177.584 0.026 0.000 1.195 85 A CA 1.817 53.880 52.037 0.044 0.000 0.610 85 A CB -0.310 18.700 19.000 0.017 0.000 0.837 85 A HN 0.452 nan 8.150 nan 0.000 0.444 86 Q N -1.550 118.231 119.800 -0.032 0.000 2.388 86 Q HA 0.105 4.445 4.340 -0.001 0.000 0.204 86 Q C 2.117 178.061 176.000 -0.095 0.000 0.946 86 Q CA 1.889 57.665 55.803 -0.045 0.000 0.880 86 Q CB -0.173 28.540 28.738 -0.041 0.000 0.997 86 Q HN 0.555 nan 8.270 nan 0.000 0.552 87 T N -0.558 113.874 114.554 -0.203 0.000 2.939 87 T HA -0.027 4.323 4.350 -0.001 0.000 0.254 87 T C 0.211 174.648 174.700 -0.439 0.000 1.041 87 T CA 0.469 62.408 62.100 -0.268 0.000 1.142 87 T CB -0.360 68.389 68.868 -0.198 0.000 0.874 87 T HN 0.272 nan 8.240 nan 0.000 0.452 88 H N 2.525 121.057 119.070 -0.897 0.000 2.964 88 H HA 0.173 4.729 4.556 -0.001 0.000 0.328 88 H C -0.305 174.707 175.328 -0.527 0.000 1.030 88 H CA -0.439 55.049 56.048 -0.933 0.000 1.445 88 H CB 0.192 29.243 29.762 -1.184 0.000 1.449 88 H HN -0.054 nan 8.280 nan 0.000 0.581 89 D N 4.450 124.286 120.400 -0.940 0.000 2.402 89 D HA -0.042 4.598 4.640 -0.001 0.000 0.235 89 D C 0.023 175.906 176.300 -0.694 0.000 1.226 89 D CA 0.074 53.717 54.000 -0.594 0.000 0.918 89 D CB -0.278 40.298 40.800 -0.373 0.000 1.043 89 D HN 0.604 nan 8.370 nan 0.000 0.506 90 Y N 1.225 121.381 120.300 -0.241 0.000 2.571 90 Y HA -0.133 4.417 4.550 -0.000 0.000 0.294 90 Y C 2.563 178.426 175.900 -0.062 0.000 1.141 90 Y CA 0.895 58.969 58.100 -0.044 0.000 1.308 90 Y CB 0.018 38.498 38.460 0.033 0.000 1.002 90 Y HN 0.418 nan 8.280 nan 0.000 0.551 91 S N -0.646 115.068 115.700 0.023 0.000 2.522 91 S HA -0.043 4.427 4.470 -0.001 0.000 0.227 91 S C 1.978 176.562 174.600 -0.027 0.000 0.986 91 S CA 0.148 58.349 58.200 0.002 0.000 0.929 91 S CB 0.020 63.214 63.200 -0.010 0.000 0.769 91 S HN 0.317 nan 8.310 nan 0.000 0.529 92 R N 1.903 122.360 120.500 -0.072 0.000 2.057 92 R HA 0.189 4.529 4.340 -0.001 0.000 0.224 92 R C 0.368 176.657 176.300 -0.017 0.000 1.136 92 R CA 1.187 57.252 56.100 -0.059 0.000 0.968 92 R CB -0.113 30.125 30.300 -0.104 0.000 0.863 92 R HN 0.711 nan 8.270 nan 0.000 0.433 93 K N -0.600 119.804 120.400 0.007 0.000 2.625 93 K HA 0.386 4.706 4.320 -0.001 0.000 0.284 93 K C -3.155 173.512 176.600 0.111 0.000 0.984 93 K CA -1.739 54.574 56.287 0.043 0.000 0.865 93 K CB 1.882 34.429 32.500 0.078 0.000 1.468 93 K HN -0.250 nan 8.250 nan 0.000 0.407 94 P HA 0.166 nan 4.420 nan 0.000 0.272 94 P C -1.165 176.095 177.300 -0.067 0.000 1.240 94 P CA -0.620 62.417 63.100 -0.105 0.000 0.791 94 P CB 0.410 31.762 31.700 -0.580 0.000 0.978 95 L N 1.884 123.000 121.223 -0.179 0.000 2.362 95 L HA 0.591 4.931 4.340 -0.001 0.000 0.275 95 L C -1.475 175.309 176.870 -0.143 0.000 0.998 95 L CA -0.405 54.298 54.840 -0.229 0.000 0.820 95 L CB 0.695 42.368 42.059 -0.644 0.000 1.270 95 L HN 0.100 nan 8.230 nan 0.000 0.415 96 F N 4.707 124.660 119.950 0.005 0.000 2.425 96 F HA 0.640 5.167 4.527 -0.001 0.000 0.331 96 F C -0.272 175.558 175.800 0.049 0.000 1.085 96 F CA -0.518 57.525 58.000 0.071 0.000 1.028 96 F CB 1.509 40.571 39.000 0.102 0.000 1.177 96 F HN 0.230 nan 8.300 nan 0.000 0.487 97 L N 1.755 123.125 121.223 0.245 0.000 2.362 97 L HA 0.430 4.770 4.340 -0.001 0.000 0.275 97 L C -0.154 176.776 176.870 0.100 0.000 0.998 97 L CA -0.748 54.170 54.840 0.130 0.000 0.820 97 L CB 2.007 44.124 42.059 0.098 0.000 1.270 97 L HN 0.562 nan 8.230 nan 0.000 0.415 98 S N 4.029 119.739 115.700 0.017 0.000 2.537 98 S HA 0.673 5.143 4.470 -0.001 0.000 0.275 98 S C -0.412 174.144 174.600 -0.073 0.000 1.272 98 S CA -0.518 57.672 58.200 -0.016 0.000 1.050 98 S CB 0.436 63.613 63.200 -0.038 0.000 0.961 98 S HN 0.507 nan 8.310 nan 0.000 0.496 99 M N 3.776 123.340 119.600 -0.061 0.000 2.326 99 M HA 0.333 4.813 4.480 -0.001 0.000 0.306 99 M C -0.540 175.726 176.300 -0.057 0.000 1.054 99 M CA -0.482 54.778 55.300 -0.067 0.000 0.922 99 M CB 2.183 34.738 32.600 -0.075 0.000 1.632 99 M HN 0.573 nan 8.290 nan 0.000 0.436 100 S N 2.110 117.784 115.700 -0.043 0.000 2.235 100 S HA 0.455 4.925 4.470 -0.001 0.000 0.152 100 S C -0.003 174.596 174.600 -0.001 0.000 1.649 100 S CA -0.539 57.641 58.200 -0.033 0.000 1.277 100 S CB 0.275 63.446 63.200 -0.048 0.000 1.299 100 S HN 0.949 nan 8.310 nan 0.000 0.388 101 G N 1.597 110.415 108.800 0.030 0.000 2.491 101 G HA2 0.318 4.277 3.960 -0.001 0.000 0.238 101 G HA3 0.318 4.277 3.960 -0.001 0.000 0.238 101 G C 0.657 175.606 174.900 0.081 0.000 1.277 101 G CA -0.426 44.706 45.100 0.054 0.000 0.851 101 G HN 0.696 nan 8.290 nan 0.000 0.573 102 L N 1.026 122.285 121.223 0.060 0.000 2.591 102 L HA 0.205 4.545 4.340 -0.001 0.000 0.228 102 L C 1.151 178.081 176.870 0.099 0.000 1.133 102 L CA 0.271 55.148 54.840 0.063 0.000 0.880 102 L CB -0.616 41.462 42.059 0.032 0.000 1.033 102 L HN 0.617 nan 8.230 nan 0.000 0.450 103 S N -3.216 112.548 115.700 0.107 0.000 2.596 103 S HA 0.195 4.665 4.470 -0.001 0.000 0.270 103 S C 0.190 174.718 174.600 -0.120 0.000 1.155 103 S CA -0.508 57.726 58.200 0.056 0.000 0.827 103 S CB 2.007 65.202 63.200 -0.008 0.000 1.130 103 S HN -0.231 nan 8.310 nan 0.000 0.467 104 V N 1.253 120.878 119.914 -0.481 0.000 2.490 104 V HA -0.116 4.004 4.120 -0.001 0.000 0.250 104 V C 2.136 178.026 176.094 -0.340 0.000 1.061 104 V CA 2.681 64.504 62.300 -0.796 0.000 1.064 104 V CB -1.054 30.222 31.823 -0.912 0.000 0.670 104 V HN 0.940 nan 8.190 nan 0.000 0.461 105 E N 0.131 120.209 120.200 -0.203 0.000 2.077 105 E HA -0.225 4.124 4.350 -0.001 0.000 0.193 105 E C 2.175 178.725 176.600 -0.084 0.000 0.989 105 E CA 1.718 58.047 56.400 -0.118 0.000 0.800 105 E CB -0.286 29.367 29.700 -0.078 0.000 0.746 105 E HN 0.773 nan 8.360 nan 0.000 0.452 106 E N 0.104 120.266 120.200 -0.064 0.000 2.031 106 E HA -0.173 4.176 4.350 -0.001 0.000 0.193 106 E C 1.958 178.538 176.600 -0.033 0.000 0.994 106 E CA 1.352 57.734 56.400 -0.029 0.000 0.800 106 E CB 0.015 29.714 29.700 -0.003 0.000 0.752 106 E HN 0.100 nan 8.360 nan 0.000 0.447 107 S N -0.073 115.603 115.700 -0.041 0.000 2.370 107 S HA -0.153 4.317 4.470 -0.001 0.000 0.226 107 S C 2.028 176.577 174.600 -0.085 0.000 1.033 107 S CA 1.126 59.300 58.200 -0.042 0.000 1.011 107 S CB -0.197 63.010 63.200 0.011 0.000 0.852 107 S HN 0.143 nan 8.310 nan 0.000 0.457 108 V N 1.485 121.334 119.914 -0.108 0.000 2.295 108 V HA -0.177 3.943 4.120 -0.001 0.000 0.246 108 V C 2.534 178.597 176.094 -0.052 0.000 1.049 108 V CA 2.060 64.304 62.300 -0.093 0.000 1.024 108 V CB -0.643 31.120 31.823 -0.101 0.000 0.648 108 V HN 0.399 nan 8.190 nan 0.000 0.447 109 E N -0.100 120.076 120.200 -0.041 0.000 2.085 109 E HA -0.235 4.115 4.350 -0.001 0.000 0.194 109 E C 2.154 178.752 176.600 -0.005 0.000 0.994 109 E CA 1.857 58.247 56.400 -0.017 0.000 0.801 109 E CB -0.282 29.410 29.700 -0.013 0.000 0.743 109 E HN 0.539 nan 8.360 nan 0.000 0.453 110 M N -0.378 119.215 119.600 -0.012 0.000 2.132 110 M HA -0.132 4.348 4.480 -0.001 0.000 0.263 110 M C 2.310 178.605 176.300 -0.007 0.000 1.065 110 M CA 1.591 56.890 55.300 -0.001 0.000 1.122 110 M CB -0.277 32.318 32.600 -0.008 0.000 1.365 110 M HN 0.232 nan 8.290 nan 0.000 0.411 111 V N -1.887 118.000 119.914 -0.045 0.000 2.626 111 V HA -0.171 3.949 4.120 -0.001 0.000 0.252 111 V C 1.922 178.083 176.094 0.112 0.000 1.067 111 V CA 1.510 63.784 62.300 -0.042 0.000 1.081 111 V CB -0.975 30.732 31.823 -0.194 0.000 0.686 111 V HN 0.388 nan 8.190 nan 0.000 0.468 112 K N 0.723 121.160 120.400 0.063 0.000 2.097 112 K HA -0.141 4.178 4.320 -0.001 0.000 0.206 112 K C 2.275 178.915 176.600 0.068 0.000 1.049 112 K CA 1.972 58.298 56.287 0.065 0.000 0.933 112 K CB -0.249 32.268 32.500 0.029 0.000 0.717 112 K HN 0.488 nan 8.250 nan 0.000 0.442 113 K N 0.716 121.152 120.400 0.060 0.000 2.211 113 K HA -0.031 4.289 4.320 -0.001 0.000 0.203 113 K C 1.963 178.613 176.600 0.082 0.000 1.050 113 K CA 0.572 56.895 56.287 0.060 0.000 0.945 113 K CB 0.072 32.604 32.500 0.053 0.000 0.732 113 K HN 0.118 nan 8.250 nan 0.000 0.451 114 L N 0.673 121.967 121.223 0.118 0.000 2.179 114 L HA -0.122 4.218 4.340 -0.001 0.000 0.208 114 L C 1.935 178.925 176.870 0.199 0.000 1.096 114 L CA 0.702 55.642 54.840 0.167 0.000 0.779 114 L CB -0.071 42.102 42.059 0.190 0.000 0.922 114 L HN -0.008 nan 8.230 nan 0.000 0.443 115 V N 1.511 121.536 119.914 0.185 0.000 2.250 115 V HA -0.248 3.872 4.120 -0.001 0.000 0.250 115 V C -0.225 175.875 176.094 0.010 0.000 1.060 115 V CA 2.543 64.871 62.300 0.047 0.000 1.030 115 V CB -1.961 29.852 31.823 -0.018 0.000 0.643 115 V HN 0.410 nan 8.190 nan 0.000 0.445 116 P HA -0.136 nan 4.420 nan 0.000 0.218 116 P C 1.767 179.071 177.300 0.007 0.000 1.148 116 P CA 1.686 64.787 63.100 0.003 0.000 0.822 116 P CB -0.054 31.651 31.700 0.008 0.000 0.784 117 I N -0.761 119.830 120.570 0.035 0.000 2.406 117 I HA -0.139 4.031 4.170 -0.001 0.000 0.249 117 I C 2.277 178.410 176.117 0.026 0.000 1.122 117 I CA 1.346 62.667 61.300 0.035 0.000 1.431 117 I CB -1.162 36.877 38.000 0.065 0.000 1.087 117 I HN -0.040 nan 8.210 nan 0.000 0.424 118 T N 0.994 115.587 114.554 0.066 0.000 2.684 118 T HA -0.195 4.155 4.350 -0.001 0.000 0.267 118 T C 1.925 176.619 174.700 -0.011 0.000 1.036 118 T CA 1.414 63.551 62.100 0.062 0.000 1.148 118 T CB -0.163 68.788 68.868 0.137 0.000 0.863 118 T HN 0.286 nan 8.240 nan 0.000 0.436 119 K N 0.626 121.007 120.400 -0.032 0.000 2.057 119 K HA -0.109 4.210 4.320 -0.001 0.000 0.207 119 K C 2.473 179.035 176.600 -0.063 0.000 1.049 119 K CA 1.269 57.524 56.287 -0.053 0.000 0.931 119 K CB -0.094 32.373 32.500 -0.054 0.000 0.714 119 K HN 0.457 nan 8.250 nan 0.000 0.440 120 E N 0.537 120.700 120.200 -0.062 0.000 2.046 120 E HA -0.147 4.203 4.350 -0.001 0.000 0.190 120 E C 1.326 177.842 176.600 -0.140 0.000 0.982 120 E CA 1.044 57.397 56.400 -0.079 0.000 0.800 120 E CB 0.395 30.062 29.700 -0.056 0.000 0.756 120 E HN 0.002 nan 8.360 nan 0.000 0.449 121 K N -1.580 118.706 120.400 -0.190 0.000 2.425 121 K HA 0.180 4.500 4.320 -0.001 0.000 0.201 121 K C 0.922 177.207 176.600 -0.525 0.000 1.128 121 K CA 0.769 56.792 56.287 -0.440 0.000 1.000 121 K CB 1.586 33.806 32.500 -0.467 0.000 0.961 121 K HN 0.282 nan 8.250 nan 0.000 0.555 122 G N 2.126 110.803 108.800 -0.205 0.000 2.141 122 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.231 122 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.231 122 G C 0.078 174.994 174.900 0.026 0.000 0.984 122 G CA 0.389 45.471 45.100 -0.030 0.000 0.660 122 G HN 0.180 nan 8.290 nan 0.000 0.525 123 T N 1.206 115.774 114.554 0.023 0.000 2.905 123 T HA 0.398 4.748 4.350 -0.001 0.000 0.299 123 T C 0.918 175.666 174.700 0.079 0.000 1.024 123 T CA 0.569 62.725 62.100 0.092 0.000 1.151 123 T CB 1.123 70.081 68.868 0.150 0.000 0.987 123 T HN 0.404 nan 8.240 nan 0.000 0.535 124 I N 2.846 123.394 120.570 -0.036 0.000 2.498 124 I HA 0.430 4.600 4.170 -0.001 0.000 0.301 124 I C 0.024 176.261 176.117 0.201 0.000 0.984 124 I CA -0.912 60.402 61.300 0.023 0.000 1.204 124 I CB 1.407 39.160 38.000 -0.411 0.000 1.362 124 I HN 0.340 nan 8.210 nan 0.000 0.471 125 L N 5.190 126.590 121.223 0.295 0.000 2.307 125 L HA 0.476 4.816 4.340 -0.001 0.000 0.284 125 L C -0.565 176.511 176.870 0.343 0.000 1.023 125 L CA -0.299 54.645 54.840 0.174 0.000 0.810 125 L CB 1.542 43.472 42.059 -0.216 0.000 1.231 125 L HN 0.727 nan 8.230 nan 0.000 0.423 126 E N 4.818 125.190 120.200 0.287 0.000 2.145 126 E HA 0.227 4.577 4.350 -0.001 0.000 0.262 126 E C -1.385 175.232 176.600 0.029 0.000 0.883 126 E CA -0.871 55.644 56.400 0.191 0.000 0.748 126 E CB 1.727 31.597 29.700 0.282 0.000 1.140 126 E HN 0.477 nan 8.360 nan 0.000 0.417 127 L N 5.421 126.631 121.223 -0.022 0.000 2.315 127 L HA 0.262 4.602 4.340 -0.001 0.000 0.283 127 L C -0.430 176.391 176.870 -0.082 0.000 1.089 127 L CA -0.168 54.636 54.840 -0.062 0.000 0.833 127 L CB 0.616 42.646 42.059 -0.047 0.000 1.170 127 L HN 0.441 nan 8.230 nan 0.000 0.442 128 N N 5.410 124.057 118.700 -0.088 0.000 2.402 128 N HA 0.117 4.857 4.740 -0.001 0.000 0.252 128 N C -0.052 175.356 175.510 -0.169 0.000 1.118 128 N CA 0.131 53.115 53.050 -0.110 0.000 0.945 128 N CB 0.372 38.806 38.487 -0.088 0.000 1.147 128 N HN 0.743 nan 8.380 nan 0.000 0.495 129 L N 1.984 123.084 121.223 -0.205 0.000 2.818 129 L HA 0.162 4.502 4.340 -0.001 0.000 0.243 129 L C 0.554 177.250 176.870 -0.290 0.000 1.185 129 L CA 0.038 54.703 54.840 -0.292 0.000 0.988 129 L CB -0.038 41.853 42.059 -0.280 0.000 1.292 129 L HN 0.522 nan 8.230 nan 0.000 0.519 130 S N -2.865 112.691 115.700 -0.241 0.000 2.993 130 S HA 0.034 4.503 4.470 -0.001 0.000 0.257 130 S C 0.246 174.732 174.600 -0.190 0.000 0.997 130 S CA -0.523 57.517 58.200 -0.267 0.000 1.191 130 S CB -0.461 62.583 63.200 -0.261 0.000 1.143 130 S HN 0.275 nan 8.310 nan 0.000 0.655 131 C N 5.666 124.879 119.300 -0.146 0.000 2.592 131 C HA 0.345 4.805 4.460 -0.001 0.000 0.408 131 C C -1.134 173.806 174.990 -0.084 0.000 1.436 131 C CA -0.833 58.129 59.018 -0.092 0.000 1.595 131 C CB 0.297 27.995 27.740 -0.069 0.000 2.487 131 C HN 0.477 nan 8.230 nan 0.000 0.610 132 P HA 0.146 nan 4.420 nan 0.000 0.268 132 P C 0.181 177.485 177.300 0.007 0.000 1.329 132 P CA 0.650 63.739 63.100 -0.018 0.000 0.899 132 P CB 0.112 31.818 31.700 0.009 0.000 1.378 133 N N -0.703 117.998 118.700 0.001 0.000 2.159 133 N HA 0.096 4.836 4.740 -0.001 0.000 0.217 133 N C -0.178 175.339 175.510 0.010 0.000 1.223 133 N CA 0.074 53.133 53.050 0.016 0.000 0.896 133 N CB 1.285 39.785 38.487 0.022 0.000 1.064 133 N HN -0.033 nan 8.380 nan 0.000 0.518 134 V N 3.659 123.572 119.914 -0.001 0.000 2.385 134 V HA 0.271 4.391 4.120 -0.001 0.000 0.269 134 V C -2.093 173.998 176.094 -0.004 0.000 1.043 134 V CA -1.565 60.735 62.300 -0.001 0.000 0.906 134 V CB 1.179 33.000 31.823 -0.004 0.000 0.995 134 V HN -0.078 nan 8.190 nan 0.000 0.467 135 P HA 0.162 nan 4.420 nan 0.000 0.262 135 P C 1.012 178.304 177.300 -0.014 0.000 1.182 135 P CA 1.284 64.377 63.100 -0.012 0.000 0.761 135 P CB 0.501 32.195 31.700 -0.010 0.000 0.795 136 G N 1.931 110.719 108.800 -0.020 0.000 2.184 136 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.264 136 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.264 136 G C 0.069 174.962 174.900 -0.011 0.000 0.975 136 G CA -0.126 44.964 45.100 -0.017 0.000 0.642 136 G HN 0.523 nan 8.290 nan 0.000 0.536 137 K N 1.353 121.746 120.400 -0.011 0.000 2.478 137 K HA 0.412 4.731 4.320 -0.001 0.000 0.236 137 K C -2.492 174.095 176.600 -0.022 0.000 1.021 137 K CA -1.546 54.734 56.287 -0.012 0.000 1.010 137 K CB 2.015 34.509 32.500 -0.010 0.000 1.331 137 K HN 0.169 nan 8.250 nan 0.000 0.470 138 P HA 0.103 nan 4.420 nan 0.000 0.272 138 P C -0.615 176.647 177.300 -0.063 0.000 1.230 138 P CA -0.466 62.623 63.100 -0.017 0.000 0.788 138 P CB 0.518 32.219 31.700 0.002 0.000 0.949 139 Q N 0.365 120.110 119.800 -0.092 0.000 2.247 139 Q HA 0.006 4.346 4.340 -0.001 0.000 0.288 139 Q C 1.175 177.019 176.000 -0.260 0.000 1.079 139 Q CA 0.208 55.862 55.803 -0.248 0.000 0.932 139 Q CB -0.094 28.341 28.738 -0.504 0.000 1.133 139 Q HN 0.144 nan 8.270 nan 0.000 0.377 140 V N 2.869 122.614 119.914 -0.281 0.000 2.332 140 V HA -0.270 3.850 4.120 -0.001 0.000 0.248 140 V C 1.887 177.833 176.094 -0.247 0.000 1.055 140 V CA 2.359 64.486 62.300 -0.289 0.000 1.038 140 V CB -0.853 30.659 31.823 -0.520 0.000 0.651 140 V HN 1.091 nan 8.190 nan 0.000 0.450 141 G N -1.818 106.803 108.800 -0.297 0.000 2.535 141 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.218 141 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.218 141 G C 1.158 175.993 174.900 -0.109 0.000 1.122 141 G CA 0.396 45.393 45.100 -0.172 0.000 0.769 141 G HN 0.565 nan 8.290 nan 0.000 0.549 142 Y N 0.020 120.197 120.300 -0.205 0.000 2.490 142 Y HA 0.233 4.782 4.550 -0.001 0.000 0.281 142 Y C 0.366 175.977 175.900 -0.481 0.000 1.174 142 Y CA -1.082 56.829 58.100 -0.316 0.000 1.295 142 Y CB 0.300 38.647 38.460 -0.189 0.000 1.062 142 Y HN 0.082 nan 8.280 nan 0.000 0.522 143 D N -0.719 119.529 120.400 -0.253 0.000 2.453 143 D HA 0.143 4.782 4.640 -0.001 0.000 0.238 143 D C 0.256 176.469 176.300 -0.145 0.000 1.088 143 D CA -0.432 53.440 54.000 -0.214 0.000 0.854 143 D CB 0.286 41.045 40.800 -0.069 0.000 1.076 143 D HN -0.093 nan 8.370 nan 0.000 0.533 144 F N 1.337 121.328 119.950 0.069 0.000 2.325 144 F HA -0.047 4.480 4.527 -0.001 0.000 0.299 144 F C 1.984 177.834 175.800 0.083 0.000 1.090 144 F CA 0.484 58.528 58.000 0.073 0.000 1.392 144 F CB -0.092 38.942 39.000 0.056 0.000 1.053 144 F HN 0.344 nan 8.300 nan 0.000 0.521 145 D N -0.467 120.069 120.400 0.226 0.000 2.103 145 D HA -0.108 4.531 4.640 -0.001 0.000 0.199 145 D C 2.224 178.616 176.300 0.153 0.000 0.978 145 D CA 1.848 55.951 54.000 0.171 0.000 0.829 145 D CB -0.717 40.157 40.800 0.124 0.000 0.981 145 D HN 0.196 nan 8.370 nan 0.000 0.464 146 T N 0.609 115.241 114.554 0.129 0.000 2.746 146 T HA -0.108 4.242 4.350 -0.001 0.000 0.267 146 T C 2.058 176.886 174.700 0.214 0.000 1.039 146 T CA 1.593 63.790 62.100 0.161 0.000 1.142 146 T CB -0.545 68.398 68.868 0.126 0.000 0.866 146 T HN 0.124 nan 8.240 nan 0.000 0.444 147 T N 1.736 116.368 114.554 0.131 0.000 2.720 147 T HA -0.134 4.215 4.350 -0.001 0.000 0.268 147 T C 2.026 176.796 174.700 0.117 0.000 1.037 147 T CA 1.394 63.552 62.100 0.096 0.000 1.144 147 T CB -0.226 68.721 68.868 0.131 0.000 0.864 147 T HN 0.409 nan 8.240 nan 0.000 0.444 148 R N 0.711 121.317 120.500 0.177 0.000 2.096 148 R HA -0.115 4.224 4.340 -0.001 0.000 0.235 148 R C 2.185 178.557 176.300 0.119 0.000 1.127 148 R CA 1.795 58.017 56.100 0.204 0.000 0.968 148 R CB -0.542 29.939 30.300 0.301 0.000 0.861 148 R HN 0.283 nan 8.270 nan 0.000 0.440 149 T N 0.000 114.633 114.554 0.131 0.000 2.777 149 T HA -0.114 4.236 4.350 -0.001 0.000 0.266 149 T C 1.328 176.035 174.700 0.012 0.000 1.040 149 T CA 1.371 63.517 62.100 0.076 0.000 1.141 149 T CB -0.378 68.528 68.868 0.064 0.000 0.868 149 T HN 0.269 nan 8.240 nan 0.000 0.444 150 Y N 1.409 121.660 120.300 -0.083 0.000 2.145 150 Y HA -0.002 4.547 4.550 -0.000 0.000 0.286 150 Y C 2.236 178.025 175.900 -0.186 0.000 1.145 150 Y CA 0.900 58.930 58.100 -0.116 0.000 1.148 150 Y CB -0.520 37.877 38.460 -0.104 0.000 0.981 150 Y HN 0.127 nan 8.280 nan 0.000 0.507 151 L N -0.641 120.494 121.223 -0.146 0.000 2.201 151 L HA -0.210 4.130 4.340 -0.001 0.000 0.212 151 L C 2.377 178.944 176.870 -0.505 0.000 1.105 151 L CA 1.200 55.769 54.840 -0.452 0.000 0.775 151 L CB -0.445 40.981 42.059 -1.056 0.000 0.913 151 L HN 0.213 nan 8.230 nan 0.000 0.440 152 Q N 0.476 120.087 119.800 -0.315 0.000 2.020 152 Q HA -0.158 4.181 4.340 -0.001 0.000 0.198 152 Q C 2.199 178.227 176.000 0.047 0.000 0.974 152 Q CA 1.538 57.392 55.803 0.084 0.000 0.829 152 Q CB 0.122 28.984 28.738 0.207 0.000 0.894 152 Q HN 0.101 nan 8.270 nan 0.000 0.433 153 K N -0.399 119.984 120.400 -0.027 0.000 2.057 153 K HA -0.027 4.293 4.320 -0.001 0.000 0.206 153 K C 2.144 178.704 176.600 -0.068 0.000 1.050 153 K CA 1.130 57.386 56.287 -0.051 0.000 0.935 153 K CB -0.762 31.671 32.500 -0.112 0.000 0.715 153 K HN 0.153 nan 8.250 nan 0.000 0.439 154 V N 1.497 121.339 119.914 -0.119 0.000 2.358 154 V HA -0.203 3.917 4.120 -0.001 0.000 0.246 154 V C 2.300 178.312 176.094 -0.136 0.000 1.047 154 V CA 1.729 63.898 62.300 -0.219 0.000 1.035 154 V CB -0.473 31.093 31.823 -0.429 0.000 0.658 154 V HN 0.243 nan 8.190 nan 0.000 0.452 155 S N -0.431 115.287 115.700 0.030 0.000 2.365 155 S HA -0.285 4.185 4.470 -0.001 0.000 0.225 155 S C 1.952 176.643 174.600 0.153 0.000 1.039 155 S CA 1.977 60.321 58.200 0.239 0.000 1.033 155 S CB -0.304 63.107 63.200 0.351 0.000 0.887 155 S HN 0.682 nan 8.310 nan 0.000 0.447 156 E N 0.757 121.017 120.200 0.101 0.000 2.051 156 E HA -0.104 4.245 4.350 -0.001 0.000 0.192 156 E C 2.270 178.897 176.600 0.044 0.000 0.991 156 E CA 1.176 57.617 56.400 0.068 0.000 0.799 156 E CB -0.211 29.520 29.700 0.052 0.000 0.748 156 E HN 0.514 nan 8.360 nan 0.000 0.449 157 A N -0.196 122.642 122.820 0.029 0.000 1.903 157 A HA -0.114 4.205 4.320 -0.001 0.000 0.213 157 A C 1.936 179.560 177.584 0.065 0.000 1.185 157 A CA 0.901 52.953 52.037 0.026 0.000 0.628 157 A CB -0.563 18.436 19.000 -0.001 0.000 0.830 157 A HN 0.394 nan 8.150 nan 0.000 0.446 158 Y N -0.327 119.924 120.300 -0.083 0.000 2.176 158 Y HA 0.239 4.789 4.550 -0.001 0.000 0.291 158 Y C 1.847 177.743 175.900 -0.006 0.000 1.122 158 Y CA 1.412 59.467 58.100 -0.076 0.000 1.128 158 Y CB -0.021 38.327 38.460 -0.187 0.000 1.005 158 Y HN 0.480 nan 8.280 nan 0.000 0.509 159 G N 0.685 109.502 108.800 0.027 0.000 2.162 159 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.260 159 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.260 159 G C -0.314 174.545 174.900 -0.068 0.000 0.976 159 G CA 0.592 45.683 45.100 -0.016 0.000 0.655 159 G HN 0.363 nan 8.290 nan 0.000 0.533 160 L N -0.349 120.786 121.223 -0.146 0.000 2.309 160 L HA 0.574 4.914 4.340 -0.001 0.000 0.261 160 L C -2.285 174.774 176.870 0.315 0.000 1.021 160 L CA -2.822 51.961 54.840 -0.095 0.000 0.823 160 L CB 2.065 43.836 42.059 -0.480 0.000 1.366 160 L HN -0.230 nan 8.230 nan 0.000 0.423 161 P HA 0.043 nan 4.420 nan 0.000 0.262 161 P C -1.279 176.321 177.300 0.500 0.000 1.182 161 P CA 0.416 63.696 63.100 0.299 0.000 0.761 161 P CB 0.082 31.913 31.700 0.217 0.000 0.795 162 F N 1.052 121.114 119.950 0.187 0.000 2.692 162 F HA 0.897 5.424 4.527 -0.001 0.000 0.320 162 F C -0.261 175.337 175.800 -0.336 0.000 1.123 162 F CA -1.103 56.934 58.000 0.062 0.000 0.961 162 F CB 0.867 39.849 39.000 -0.029 0.000 1.383 162 F HN 0.357 nan 8.300 nan 0.000 0.483 163 G N -0.325 108.075 108.800 -0.667 0.000 2.730 163 G HA2 0.677 4.637 3.960 -0.001 0.000 0.289 163 G HA3 0.677 4.637 3.960 -0.001 0.000 0.289 163 G C -1.859 172.606 174.900 -0.725 0.000 1.341 163 G CA -0.678 43.408 45.100 -1.690 0.000 0.932 163 G HN 1.467 nan 8.290 nan 0.000 0.481 164 V N -1.931 117.581 119.914 -0.670 0.000 2.577 164 V HA 0.755 4.874 4.120 -0.001 0.000 0.303 164 V C -0.663 175.289 176.094 -0.236 0.000 1.042 164 V CA -1.476 60.638 62.300 -0.310 0.000 0.872 164 V CB 1.558 33.238 31.823 -0.238 0.000 0.998 164 V HN 0.613 nan 8.190 nan 0.000 0.423 165 K N 5.697 126.007 120.400 -0.151 0.000 2.273 165 K HA 0.550 4.869 4.320 -0.001 0.000 0.287 165 K C -0.277 176.236 176.600 -0.145 0.000 1.089 165 K CA -0.259 55.960 56.287 -0.112 0.000 0.909 165 K CB 0.538 32.992 32.500 -0.076 0.000 1.123 165 K HN 0.775 nan 8.250 nan 0.000 0.473 166 M N 6.070 125.582 119.600 -0.146 0.000 2.409 166 M HA 0.400 4.880 4.480 -0.001 0.000 0.329 166 M C -2.147 174.034 176.300 -0.198 0.000 1.180 166 M CA -2.860 52.341 55.300 -0.165 0.000 1.053 166 M CB 0.893 33.399 32.600 -0.157 0.000 1.586 166 M HN 0.428 nan 8.290 nan 0.000 0.461 167 P HA 0.337 nan 4.420 nan 0.000 0.276 167 P C -2.740 174.318 177.300 -0.403 0.000 1.244 167 P CA -1.452 61.385 63.100 -0.437 0.000 0.801 167 P CB -0.496 30.659 31.700 -0.909 0.000 1.006 168 P HA 0.143 nan 4.420 nan 0.000 0.271 168 P C -1.032 175.915 177.300 -0.589 0.000 1.216 168 P CA 0.391 63.314 63.100 -0.294 0.000 0.771 168 P CB 0.178 31.734 31.700 -0.238 0.000 0.864 169 Y N 1.085 121.256 120.300 -0.214 0.000 2.496 169 Y HA 0.435 4.984 4.550 -0.001 0.000 0.331 169 Y C 0.927 176.334 175.900 -0.822 0.000 1.140 169 Y CA -0.479 57.424 58.100 -0.329 0.000 1.166 169 Y CB 1.127 39.572 38.460 -0.025 0.000 1.249 169 Y HN 0.231 nan 8.280 nan 0.000 0.479 170 F N -0.369 119.580 119.950 -0.001 0.000 2.817 170 F HA 0.243 4.770 4.527 -0.001 0.000 0.319 170 F C -0.436 175.235 175.800 -0.214 0.000 1.136 170 F CA -0.372 57.581 58.000 -0.078 0.000 1.177 170 F CB 0.923 39.916 39.000 -0.012 0.000 1.088 170 F HN 0.333 nan 8.300 nan 0.000 0.520 171 D N 0.343 120.543 120.400 -0.332 0.000 2.970 171 D HA 0.268 4.908 4.640 -0.001 0.000 0.230 171 D C 0.820 176.806 176.300 -0.524 0.000 1.276 171 D CA -0.314 53.463 54.000 -0.372 0.000 0.910 171 D CB 1.430 41.903 40.800 -0.544 0.000 1.590 171 D HN -0.153 nan 8.370 nan 0.000 0.551 172 I N 2.600 123.004 120.570 -0.278 0.000 2.208 172 I HA -0.176 3.994 4.170 -0.001 0.000 0.245 172 I C 2.361 178.428 176.117 -0.084 0.000 1.097 172 I CA 1.348 62.597 61.300 -0.086 0.000 1.363 172 I CB -1.569 36.444 38.000 0.022 0.000 1.051 172 I HN 0.561 nan 8.210 nan 0.000 0.413 173 A N 0.066 122.809 122.820 -0.129 0.000 1.940 173 A HA -0.229 4.091 4.320 -0.001 0.000 0.219 173 A C 2.168 179.767 177.584 0.026 0.000 1.176 173 A CA 1.604 53.606 52.037 -0.057 0.000 0.631 173 A CB -1.152 17.816 19.000 -0.054 0.000 0.814 173 A HN 0.564 nan 8.150 nan 0.000 0.446 174 H N -2.534 116.480 119.070 -0.092 0.000 2.395 174 H HA -0.051 4.504 4.556 -0.001 0.000 0.299 174 H C 1.812 176.979 175.328 -0.267 0.000 1.070 174 H CA 0.922 56.927 56.048 -0.071 0.000 1.356 174 H CB -0.126 29.689 29.762 0.088 0.000 1.401 174 H HN 0.508 nan 8.280 nan 0.000 0.524 175 F N 1.628 121.492 119.950 -0.143 0.000 2.095 175 F HA -0.218 4.308 4.527 -0.001 0.000 0.298 175 F C 2.075 177.664 175.800 -0.352 0.000 1.104 175 F CA 1.109 58.876 58.000 -0.388 0.000 1.232 175 F CB -0.620 38.143 39.000 -0.394 0.000 0.987 175 F HN 0.140 nan 8.300 nan 0.000 0.475 176 D N -0.121 120.260 120.400 -0.032 0.000 2.087 176 D HA -0.195 4.444 4.640 -0.001 0.000 0.192 176 D C 2.462 178.663 176.300 -0.165 0.000 0.993 176 D CA 1.482 55.431 54.000 -0.085 0.000 0.828 176 D CB -0.573 40.194 40.800 -0.054 0.000 0.968 176 D HN 0.207 nan 8.370 nan 0.000 0.448 177 M N 0.568 120.014 119.600 -0.256 0.000 2.080 177 M HA -0.184 4.296 4.480 -0.001 0.000 0.260 177 M C 2.342 178.180 176.300 -0.770 0.000 1.068 177 M CA 1.746 56.725 55.300 -0.534 0.000 1.109 177 M CB -0.290 31.871 32.600 -0.731 0.000 1.342 177 M HN -0.003 nan 8.290 nan 0.000 0.405 178 A N 0.356 122.733 122.820 -0.738 0.000 1.877 178 A HA -0.076 4.244 4.320 -0.001 0.000 0.216 178 A C 2.396 179.999 177.584 0.032 0.000 1.186 178 A CA 2.031 53.873 52.037 -0.326 0.000 0.620 178 A CB -1.077 17.896 19.000 -0.045 0.000 0.822 178 A HN 0.513 nan 8.150 nan 0.000 0.443 179 A N -0.121 122.781 122.820 0.137 0.000 1.908 179 A HA 0.106 4.426 4.320 -0.001 0.000 0.218 179 A C 2.511 180.117 177.584 0.037 0.000 1.181 179 A CA 2.279 54.419 52.037 0.172 0.000 0.627 179 A CB -1.076 17.962 19.000 0.063 0.000 0.818 179 A HN 1.145 nan 8.150 nan 0.000 0.445 180 A N -0.638 122.153 122.820 -0.049 0.000 1.933 180 A HA 0.007 4.326 4.320 -0.001 0.000 0.218 180 A C 2.223 179.787 177.584 -0.032 0.000 1.175 180 A CA 1.861 53.861 52.037 -0.061 0.000 0.628 180 A CB -0.817 18.123 19.000 -0.099 0.000 0.814 180 A HN 0.406 nan 8.150 nan 0.000 0.444 181 V N 0.022 119.926 119.914 -0.016 0.000 2.283 181 V HA -0.225 3.894 4.120 -0.001 0.000 0.243 181 V C 2.535 178.769 176.094 0.233 0.000 1.039 181 V CA 1.821 64.193 62.300 0.120 0.000 1.016 181 V CB -0.875 31.044 31.823 0.160 0.000 0.650 181 V HN 0.567 nan 8.190 nan 0.000 0.449 182 L N 0.432 121.753 121.223 0.164 0.000 2.042 182 L HA -0.195 4.145 4.340 -0.001 0.000 0.210 182 L C 2.382 179.324 176.870 0.121 0.000 1.076 182 L CA 1.536 56.466 54.840 0.150 0.000 0.749 182 L CB -0.784 41.307 42.059 0.054 0.000 0.893 182 L HN 0.379 nan 8.230 nan 0.000 0.432 183 N N -0.384 118.349 118.700 0.055 0.000 2.453 183 N HA -0.156 4.583 4.740 -0.001 0.000 0.183 183 N C 1.246 176.722 175.510 -0.058 0.000 1.041 183 N CA 0.908 53.957 53.050 -0.002 0.000 0.900 183 N CB -0.243 38.233 38.487 -0.019 0.000 0.961 183 N HN 0.291 nan 8.380 nan 0.000 0.443 184 D N -0.554 119.776 120.400 -0.116 0.000 2.371 184 D HA -0.012 4.628 4.640 -0.001 0.000 0.221 184 D C -0.541 175.396 176.300 -0.604 0.000 0.986 184 D CA 0.428 54.200 54.000 -0.381 0.000 0.899 184 D CB 0.050 40.507 40.800 -0.571 0.000 0.902 184 D HN 0.131 nan 8.370 nan 0.000 0.530 185 F N 0.417 120.355 119.950 -0.019 0.000 2.434 185 F HA 0.264 4.791 4.527 -0.001 0.000 0.367 185 F C -1.494 174.269 175.800 -0.061 0.000 1.093 185 F CA -2.051 55.939 58.000 -0.016 0.000 1.085 185 F CB 1.956 40.958 39.000 0.003 0.000 1.322 185 F HN -0.211 nan 8.300 nan 0.000 0.452 186 P HA -0.086 nan 4.420 nan 0.000 0.226 186 P C 1.403 178.708 177.300 0.010 0.000 1.153 186 P CA 1.086 64.199 63.100 0.021 0.000 0.777 186 P CB 0.478 32.185 31.700 0.012 0.000 0.794 187 L N -0.850 120.399 121.223 0.044 0.000 2.465 187 L HA 0.013 4.352 4.340 -0.001 0.000 0.224 187 L C 0.782 177.429 176.870 -0.371 0.000 1.145 187 L CA 0.230 55.073 54.840 0.005 0.000 0.834 187 L CB -0.323 41.891 42.059 0.257 0.000 0.944 187 L HN -0.235 nan 8.230 nan 0.000 0.451 188 V N 1.686 121.295 119.914 -0.508 0.000 2.381 188 V HA 0.016 4.135 4.120 -0.001 0.000 0.257 188 V C 1.011 176.888 176.094 -0.363 0.000 1.057 188 V CA 0.165 62.025 62.300 -0.734 0.000 1.013 188 V CB 0.565 32.058 31.823 -0.550 0.000 1.069 188 V HN 0.239 nan 8.190 nan 0.000 0.484 189 K N 4.274 124.497 120.400 -0.296 0.000 2.352 189 K HA 0.242 4.561 4.320 -0.001 0.000 0.194 189 K C 0.081 176.702 176.600 0.035 0.000 1.038 189 K CA 0.545 56.802 56.287 -0.050 0.000 1.023 189 K CB 0.433 32.991 32.500 0.098 0.000 0.840 189 K HN 0.671 nan 8.250 nan 0.000 0.519 190 F N -1.147 118.654 119.950 -0.248 0.000 2.613 190 F HA 0.647 5.174 4.527 -0.000 0.000 0.310 190 F C -1.007 174.568 175.800 -0.375 0.000 1.085 190 F CA -1.587 56.190 58.000 -0.372 0.000 0.945 190 F CB 1.052 39.610 39.000 -0.738 0.000 1.298 190 F HN -0.288 nan 8.300 nan 0.000 0.455 191 I N 1.899 122.340 120.570 -0.215 0.000 2.447 191 I HA 0.359 4.529 4.170 -0.001 0.000 0.287 191 I C -0.773 175.280 176.117 -0.107 0.000 1.023 191 I CA -0.622 60.528 61.300 -0.250 0.000 1.083 191 I CB 2.426 40.277 38.000 -0.247 0.000 1.245 191 I HN 0.686 nan 8.210 nan 0.000 0.434 192 T N 4.879 119.380 114.554 -0.089 0.000 2.733 192 T HA 0.293 4.643 4.350 -0.001 0.000 0.294 192 T C -0.584 174.121 174.700 0.009 0.000 0.956 192 T CA -0.202 61.923 62.100 0.042 0.000 0.987 192 T CB 0.280 69.204 68.868 0.093 0.000 0.920 192 T HN 0.513 nan 8.240 nan 0.000 0.470 193 C N 4.949 124.294 119.300 0.074 0.000 2.321 193 C HA 0.768 5.228 4.460 -0.001 0.000 0.323 193 C C 0.305 175.381 174.990 0.142 0.000 1.191 193 C CA -0.821 58.257 59.018 0.099 0.000 1.455 193 C CB -0.996 26.842 27.740 0.164 0.000 2.083 193 C HN 0.841 nan 8.230 nan 0.000 0.442 194 V N 1.866 121.849 119.914 0.115 0.000 3.182 194 V HA 0.692 4.812 4.120 -0.001 0.000 0.308 194 V C -0.545 175.570 176.094 0.035 0.000 1.240 194 V CA -0.681 61.656 62.300 0.062 0.000 1.063 194 V CB 1.614 33.481 31.823 0.073 0.000 1.076 194 V HN 0.652 nan 8.190 nan 0.000 0.446 195 N N 0.985 119.680 118.700 -0.009 0.000 2.347 195 N HA 0.278 5.018 4.740 -0.001 0.000 0.253 195 N C 0.374 175.901 175.510 0.029 0.000 1.274 195 N CA 0.519 53.562 53.050 -0.011 0.000 0.941 195 N CB 1.424 39.872 38.487 -0.066 0.000 1.200 195 N HN 1.161 nan 8.380 nan 0.000 0.514 196 S N 0.239 115.961 115.700 0.035 0.000 2.566 196 S HA 0.115 4.585 4.470 -0.001 0.000 0.280 196 S C 0.756 175.411 174.600 0.091 0.000 1.343 196 S CA -0.461 57.778 58.200 0.065 0.000 1.036 196 S CB -0.028 63.201 63.200 0.048 0.000 0.866 196 S HN 0.402 nan 8.310 nan 0.000 0.526 197 I N 2.744 123.391 120.570 0.128 0.000 2.494 197 I HA 0.185 4.354 4.170 -0.001 0.000 0.289 197 I C 1.372 177.552 176.117 0.105 0.000 1.106 197 I CA 0.004 61.412 61.300 0.180 0.000 1.369 197 I CB -0.521 37.586 38.000 0.179 0.000 1.410 197 I HN 0.864 nan 8.210 nan 0.000 0.523 198 G N 4.760 113.646 108.800 0.143 0.000 2.503 198 G HA2 0.075 4.035 3.960 -0.001 0.000 0.257 198 G HA3 0.075 4.035 3.960 -0.001 0.000 0.257 198 G C 0.453 175.410 174.900 0.094 0.000 1.214 198 G CA -0.331 44.834 45.100 0.108 0.000 0.839 198 G HN 0.843 nan 8.290 nan 0.000 0.559 199 N N -0.645 118.116 118.700 0.101 0.000 2.738 199 N HA -0.144 4.596 4.740 -0.001 0.000 0.249 199 N C 0.798 176.359 175.510 0.086 0.000 1.047 199 N CA 1.021 54.183 53.050 0.186 0.000 0.707 199 N CB -1.014 37.620 38.487 0.245 0.000 0.937 199 N HN 0.928 nan 8.380 nan 0.000 0.545 200 G N -0.143 108.621 108.800 -0.060 0.000 2.537 200 G HA2 0.528 4.487 3.960 -0.001 0.000 0.273 200 G HA3 0.528 4.487 3.960 -0.001 0.000 0.273 200 G C -0.195 174.498 174.900 -0.345 0.000 1.189 200 G CA -0.403 44.580 45.100 -0.194 0.000 0.881 200 G HN 0.221 nan 8.290 nan 0.000 0.535 201 L N 1.287 122.259 121.223 -0.420 0.000 2.441 201 L HA 0.597 4.937 4.340 -0.001 0.000 0.270 201 L C -0.781 175.904 176.870 -0.310 0.000 0.973 201 L CA -0.629 53.896 54.840 -0.525 0.000 0.842 201 L CB 2.105 43.675 42.059 -0.815 0.000 1.239 201 L HN 0.293 nan 8.230 nan 0.000 0.406 202 V N 6.421 126.192 119.914 -0.238 0.000 2.459 202 V HA 0.573 4.693 4.120 -0.001 0.000 0.295 202 V C -0.026 175.978 176.094 -0.150 0.000 1.029 202 V CA -0.389 61.820 62.300 -0.151 0.000 0.874 202 V CB 1.682 33.456 31.823 -0.081 0.000 0.985 202 V HN 0.619 nan 8.190 nan 0.000 0.438 203 I N 3.010 123.510 120.570 -0.115 0.000 2.509 203 I HA 0.409 4.578 4.170 -0.001 0.000 0.293 203 I C -0.785 175.280 176.117 -0.087 0.000 1.020 203 I CA -0.622 60.613 61.300 -0.108 0.000 1.088 203 I CB 2.211 40.158 38.000 -0.088 0.000 1.267 203 I HN 0.495 nan 8.210 nan 0.000 0.430 204 D N 8.109 128.445 120.400 -0.106 0.000 2.316 204 D HA 0.215 4.855 4.640 -0.001 0.000 0.245 204 D C -1.557 174.715 176.300 -0.048 0.000 1.171 204 D CA -2.241 51.711 54.000 -0.080 0.000 0.856 204 D CB 1.522 42.251 40.800 -0.119 0.000 1.090 204 D HN 0.220 nan 8.370 nan 0.000 0.476 205 P HA -0.048 nan 4.420 nan 0.000 0.226 205 P C 0.797 178.088 177.300 -0.015 0.000 1.153 205 P CA 0.445 63.535 63.100 -0.018 0.000 0.777 205 P CB 0.331 32.027 31.700 -0.007 0.000 0.794 206 A N 1.936 124.747 122.820 -0.015 0.000 1.872 206 A HA -0.142 4.177 4.320 -0.001 0.000 0.214 206 A C 1.869 179.443 177.584 -0.017 0.000 1.187 206 A CA 1.830 53.861 52.037 -0.011 0.000 0.614 206 A CB -1.147 17.850 19.000 -0.004 0.000 0.826 206 A HN 0.336 nan 8.150 nan 0.000 0.442 207 N N -1.064 117.620 118.700 -0.028 0.000 2.203 207 N HA 0.067 4.807 4.740 -0.001 0.000 0.207 207 N C -0.201 175.289 175.510 -0.034 0.000 1.130 207 N CA 0.711 53.743 53.050 -0.030 0.000 0.861 207 N CB -0.202 38.264 38.487 -0.035 0.000 1.005 207 N HN 0.559 nan 8.380 nan 0.000 0.507 208 E N -1.198 118.981 120.200 -0.036 0.000 2.883 208 E HA -0.179 4.170 4.350 -0.001 0.000 0.271 208 E C -0.893 175.681 176.600 -0.043 0.000 1.049 208 E CA 1.069 57.447 56.400 -0.035 0.000 0.817 208 E CB -2.071 27.614 29.700 -0.025 0.000 1.407 208 E HN 0.430 nan 8.360 nan 0.000 0.434 209 T N 0.337 114.855 114.554 -0.059 0.000 2.863 209 T HA 0.488 4.838 4.350 -0.001 0.000 0.285 209 T C 0.362 175.003 174.700 -0.099 0.000 1.009 209 T CA -0.404 61.656 62.100 -0.067 0.000 0.989 209 T CB 1.953 70.783 68.868 -0.064 0.000 1.004 209 T HN 0.254 nan 8.240 nan 0.000 0.455 210 V N 1.877 121.735 119.914 -0.093 0.000 2.963 210 V HA 0.252 4.371 4.120 -0.001 0.000 0.306 210 V C 1.485 177.478 176.094 -0.168 0.000 1.077 210 V CA -0.039 62.187 62.300 -0.123 0.000 1.124 210 V CB 0.384 32.153 31.823 -0.091 0.000 0.987 210 V HN 0.819 nan 8.190 nan 0.000 0.487 211 V N 1.959 121.733 119.914 -0.233 0.000 3.506 211 V HA 0.352 4.471 4.120 -0.001 0.000 0.263 211 V C 0.725 176.669 176.094 -0.250 0.000 1.203 211 V CA 0.958 63.025 62.300 -0.389 0.000 1.133 211 V CB -1.273 30.103 31.823 -0.746 0.000 0.802 211 V HN 0.901 nan 8.190 nan 0.000 0.459 212 I N -3.703 116.790 120.570 -0.127 0.000 2.828 212 I HA 0.543 4.713 4.170 -0.001 0.000 0.302 212 I C 0.921 177.023 176.117 -0.024 0.000 1.101 212 I CA -0.972 60.299 61.300 -0.048 0.000 1.031 212 I CB 2.218 40.213 38.000 -0.008 0.000 1.231 212 I HN -0.176 nan 8.210 nan 0.000 0.427 213 K N 1.889 122.289 120.400 -0.000 0.000 2.062 213 K HA 0.182 4.501 4.320 -0.001 0.000 0.205 213 K C -1.481 175.133 176.600 0.023 0.000 1.051 213 K CA 0.686 56.979 56.287 0.009 0.000 0.941 213 K CB -0.876 31.632 32.500 0.013 0.000 0.719 213 K HN 0.556 nan 8.250 nan 0.000 0.440 214 P HA 0.049 nan 4.420 nan 0.000 0.272 214 P C -1.073 176.262 177.300 0.060 0.000 1.230 214 P CA 0.183 63.306 63.100 0.039 0.000 0.788 214 P CB 0.525 32.248 31.700 0.039 0.000 0.949 215 K N 1.125 121.556 120.400 0.051 0.000 3.078 215 K HA -0.281 4.038 4.320 -0.001 0.000 0.261 215 K C -0.200 176.486 176.600 0.144 0.000 0.947 215 K CA 0.665 56.989 56.287 0.061 0.000 0.702 215 K CB -1.727 30.815 32.500 0.071 0.000 1.318 215 K HN 0.529 nan 8.250 nan 0.000 0.473 216 Q N -2.677 117.191 119.800 0.114 0.000 2.461 216 Q HA -0.311 4.028 4.340 -0.001 0.000 0.273 216 Q C 0.851 176.986 176.000 0.225 0.000 1.163 216 Q CA 0.886 56.781 55.803 0.153 0.000 0.929 216 Q CB -1.768 27.060 28.738 0.150 0.000 1.334 216 Q HN 0.928 nan 8.270 nan 0.000 0.499 217 G N -1.570 107.312 108.800 0.138 0.000 2.194 217 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.236 217 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.236 217 G C -0.155 174.724 174.900 -0.034 0.000 0.987 217 G CA -0.094 45.014 45.100 0.013 0.000 0.635 217 G HN 0.288 nan 8.290 nan 0.000 0.520 218 F N 1.912 121.840 119.950 -0.037 0.000 2.445 218 F HA 0.571 5.098 4.527 -0.000 0.000 0.359 218 F C 1.094 176.875 175.800 -0.032 0.000 1.101 218 F CA 0.808 58.786 58.000 -0.036 0.000 1.177 218 F CB 1.541 40.523 39.000 -0.029 0.000 1.110 218 F HN 0.375 nan 8.300 nan 0.000 0.522 219 G N 1.389 110.220 108.800 0.051 0.000 2.660 219 G HA2 0.518 4.478 3.960 -0.001 0.000 0.290 219 G HA3 0.518 4.478 3.960 -0.001 0.000 0.290 219 G C -1.012 173.882 174.900 -0.009 0.000 1.432 219 G CA -0.709 44.405 45.100 0.023 0.000 0.807 219 G HN 0.808 nan 8.290 nan 0.000 0.485 220 G N -0.522 108.278 108.800 -0.000 0.000 2.370 220 G HA2 0.530 4.490 3.960 -0.001 0.000 0.272 220 G HA3 0.530 4.490 3.960 -0.001 0.000 0.272 220 G C -0.083 174.800 174.900 -0.028 0.000 1.208 220 G CA -0.414 44.686 45.100 0.001 0.000 0.856 220 G HN 0.584 nan 8.290 nan 0.000 0.500 221 L N 2.203 123.404 121.223 -0.037 0.000 2.289 221 L HA 0.713 5.053 4.340 -0.001 0.000 0.285 221 L C 0.891 177.798 176.870 0.062 0.000 1.049 221 L CA -0.543 54.264 54.840 -0.056 0.000 0.804 221 L CB 1.554 43.495 42.059 -0.196 0.000 1.195 221 L HN 0.655 nan 8.230 nan 0.000 0.428 222 G N 0.379 109.251 108.800 0.120 0.000 3.022 222 G HA2 0.755 4.715 3.960 -0.001 0.000 0.284 222 G HA3 0.755 4.715 3.960 -0.001 0.000 0.284 222 G C -0.248 174.817 174.900 0.275 0.000 1.375 222 G CA -0.223 44.985 45.100 0.180 0.000 0.902 222 G HN 0.958 nan 8.290 nan 0.000 0.538 223 G N -0.423 108.534 108.800 0.261 0.000 2.488 223 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.237 223 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.237 223 G C 0.987 176.106 174.900 0.365 0.000 1.209 223 G CA 0.527 45.858 45.100 0.386 0.000 0.929 223 G HN 0.816 nan 8.290 nan 0.000 0.578 224 K N -0.363 120.160 120.400 0.204 0.000 2.209 224 K HA -0.022 4.298 4.320 -0.001 0.000 0.204 224 K C 2.161 178.767 176.600 0.011 0.000 1.048 224 K CA 1.813 58.102 56.287 0.003 0.000 0.940 224 K CB -0.176 32.175 32.500 -0.248 0.000 0.729 224 K HN 0.464 nan 8.250 nan 0.000 0.451 225 Y N 0.190 120.543 120.300 0.088 0.000 2.193 225 Y HA -0.220 4.330 4.550 -0.000 0.000 0.285 225 Y C 2.262 178.226 175.900 0.106 0.000 1.166 225 Y CA 1.047 59.194 58.100 0.078 0.000 1.181 225 Y CB -0.387 38.113 38.460 0.067 0.000 0.976 225 Y HN -0.120 nan 8.280 nan 0.000 0.520 226 V N -0.528 119.564 119.914 0.297 0.000 3.650 226 V HA 0.008 4.128 4.120 -0.001 0.000 0.271 226 V C 1.811 178.032 176.094 0.212 0.000 1.281 226 V CA 0.198 62.649 62.300 0.251 0.000 1.120 226 V CB -0.254 31.711 31.823 0.236 0.000 0.856 226 V HN 0.335 nan 8.190 nan 0.000 0.443 227 L N 1.919 123.256 121.223 0.189 0.000 1.989 227 L HA -0.024 4.315 4.340 -0.001 0.000 0.211 227 L C -0.284 176.641 176.870 0.091 0.000 1.071 227 L CA 2.778 57.710 54.840 0.154 0.000 0.749 227 L CB -1.444 40.698 42.059 0.139 0.000 0.890 227 L HN 0.267 nan 8.230 nan 0.000 0.431 228 P HA -0.096 nan 4.420 nan 0.000 0.217 228 P C 1.567 178.935 177.300 0.114 0.000 1.150 228 P CA 1.716 64.866 63.100 0.083 0.000 0.832 228 P CB -0.175 31.583 31.700 0.096 0.000 0.787 229 T N -0.391 114.264 114.554 0.169 0.000 2.708 229 T HA -0.135 4.214 4.350 -0.001 0.000 0.266 229 T C 1.932 176.724 174.700 0.153 0.000 1.037 229 T CA 1.706 63.926 62.100 0.199 0.000 1.146 229 T CB -1.014 68.027 68.868 0.288 0.000 0.865 229 T HN 0.038 nan 8.240 nan 0.000 0.435 230 A N 1.344 124.256 122.820 0.152 0.000 1.883 230 A HA -0.034 4.286 4.320 -0.001 0.000 0.217 230 A C 2.330 179.962 177.584 0.080 0.000 1.186 230 A CA 1.331 53.469 52.037 0.170 0.000 0.624 230 A CB -0.939 18.226 19.000 0.275 0.000 0.822 230 A HN 0.480 nan 8.150 nan 0.000 0.444 231 L N -0.965 120.221 121.223 -0.061 0.000 2.083 231 L HA -0.198 4.141 4.340 -0.001 0.000 0.209 231 L C 3.111 179.954 176.870 -0.046 0.000 1.083 231 L CA 1.030 55.778 54.840 -0.153 0.000 0.752 231 L CB -0.615 41.338 42.059 -0.177 0.000 0.899 231 L HN 0.463 nan 8.230 nan 0.000 0.433 232 A N 0.180 123.012 122.820 0.021 0.000 1.877 232 A HA -0.208 4.112 4.320 -0.001 0.000 0.216 232 A C 2.098 179.645 177.584 -0.062 0.000 1.186 232 A CA 1.792 53.844 52.037 0.026 0.000 0.620 232 A CB -0.616 18.478 19.000 0.158 0.000 0.822 232 A HN 0.458 nan 8.150 nan 0.000 0.443 233 N N 0.055 118.807 118.700 0.086 0.000 2.120 233 N HA -0.125 4.614 4.740 -0.001 0.000 0.188 233 N C 1.803 177.435 175.510 0.203 0.000 1.024 233 N CA 1.624 54.782 53.050 0.181 0.000 0.852 233 N CB -0.291 38.418 38.487 0.369 0.000 1.003 233 N HN 0.261 nan 8.380 nan 0.000 0.424 234 V N 2.261 122.269 119.914 0.156 0.000 2.287 234 V HA -0.236 3.883 4.120 -0.001 0.000 0.248 234 V C 2.251 178.408 176.094 0.105 0.000 1.053 234 V CA 1.555 63.948 62.300 0.155 0.000 1.027 234 V CB -0.637 31.258 31.823 0.120 0.000 0.646 234 V HN 0.444 nan 8.190 nan 0.000 0.447 235 N N -0.167 118.528 118.700 -0.008 0.000 2.216 235 N HA -0.121 4.619 4.740 -0.001 0.000 0.183 235 N C 1.869 177.334 175.510 -0.075 0.000 1.017 235 N CA 1.322 54.362 53.050 -0.017 0.000 0.861 235 N CB 0.051 38.496 38.487 -0.070 0.000 0.986 235 N HN 0.463 nan 8.380 nan 0.000 0.428 236 A N 0.333 122.948 122.820 -0.343 0.000 1.898 236 A HA -0.065 4.255 4.320 -0.001 0.000 0.216 236 A C 1.747 178.992 177.584 -0.565 0.000 1.181 236 A CA 0.943 52.559 52.037 -0.701 0.000 0.620 236 A CB -0.772 17.156 19.000 -1.787 0.000 0.819 236 A HN 0.301 nan 8.150 nan 0.000 0.442 237 F N -1.747 118.100 119.950 -0.171 0.000 2.293 237 F HA 0.046 4.573 4.527 -0.001 0.000 0.297 237 F C 1.898 177.700 175.800 0.003 0.000 1.089 237 F CA 0.692 58.660 58.000 -0.054 0.000 1.377 237 F CB -0.612 38.391 39.000 0.005 0.000 1.051 237 F HN 0.349 nan 8.300 nan 0.000 0.511 238 F N 1.186 121.168 119.950 0.053 0.000 2.102 238 F HA -0.201 4.325 4.527 -0.000 0.000 0.298 238 F C 2.452 178.238 175.800 -0.023 0.000 1.105 238 F CA 1.681 59.692 58.000 0.017 0.000 1.239 238 F CB -0.222 38.774 39.000 -0.008 0.000 0.991 238 F HN -0.237 nan 8.300 nan 0.000 0.474 239 R N -0.284 120.195 120.500 -0.035 0.000 2.115 239 R HA -0.055 4.285 4.340 -0.001 0.000 0.230 239 R C 2.187 178.391 176.300 -0.160 0.000 1.111 239 R CA 1.345 57.367 56.100 -0.130 0.000 0.976 239 R CB -0.175 30.086 30.300 -0.065 0.000 0.870 239 R HN 0.298 nan 8.270 nan 0.000 0.445 240 R N -1.188 119.230 120.500 -0.136 0.000 2.223 240 R HA 0.156 4.496 4.340 -0.001 0.000 0.198 240 R C 0.149 176.411 176.300 -0.065 0.000 0.984 240 R CA 0.279 56.315 56.100 -0.108 0.000 1.018 240 R CB 0.676 30.892 30.300 -0.140 0.000 0.945 240 R HN 0.059 nan 8.270 nan 0.000 0.479 241 C N 2.333 121.603 119.300 -0.050 0.000 2.439 241 C HA 0.291 4.751 4.460 -0.001 0.000 0.298 241 C C -1.350 173.581 174.990 -0.099 0.000 1.094 241 C CA -1.408 57.593 59.018 -0.027 0.000 1.609 241 C CB 1.049 28.826 27.740 0.061 0.000 1.723 241 C HN 0.296 nan 8.230 nan 0.000 0.423 242 P HA -0.064 nan 4.420 nan 0.000 0.221 242 P C 0.416 177.652 177.300 -0.107 0.000 1.150 242 P CA 1.539 64.543 63.100 -0.159 0.000 0.800 242 P CB 0.338 31.962 31.700 -0.128 0.000 0.787 243 D N -0.070 120.290 120.400 -0.066 0.000 2.491 243 D HA 0.163 4.803 4.640 -0.001 0.000 0.228 243 D C 0.378 176.666 176.300 -0.020 0.000 1.183 243 D CA 0.269 54.247 54.000 -0.038 0.000 0.827 243 D CB 0.445 41.226 40.800 -0.031 0.000 0.989 243 D HN 0.315 nan 8.370 nan 0.000 0.494 244 K N 0.003 120.391 120.400 -0.020 0.000 2.443 244 K HA 0.547 4.866 4.320 -0.001 0.000 0.251 244 K C -0.380 176.250 176.600 0.051 0.000 0.972 244 K CA -0.805 55.486 56.287 0.006 0.000 0.833 244 K CB 2.523 35.011 32.500 -0.019 0.000 1.317 244 K HN -0.169 nan 8.250 nan 0.000 0.441 245 L N 1.019 122.301 121.223 0.097 0.000 2.375 245 L HA 0.544 4.883 4.340 -0.001 0.000 0.268 245 L C -0.479 176.490 176.870 0.164 0.000 1.058 245 L CA -1.188 53.754 54.840 0.171 0.000 0.803 245 L CB 1.358 43.553 42.059 0.227 0.000 1.212 245 L HN 0.212 nan 8.230 nan 0.000 0.451 246 V N 1.374 121.442 119.914 0.257 0.000 2.487 246 V HA 0.431 4.551 4.120 -0.001 0.000 0.298 246 V C -0.615 175.712 176.094 0.388 0.000 1.028 246 V CA -0.502 61.944 62.300 0.244 0.000 0.860 246 V CB 1.659 33.646 31.823 0.273 0.000 0.991 246 V HN 0.310 nan 8.190 nan 0.000 0.427 247 F N 2.321 122.301 119.950 0.050 0.000 2.421 247 F HA 0.728 5.255 4.527 -0.000 0.000 0.337 247 F C 0.909 176.690 175.800 -0.031 0.000 1.105 247 F CA -1.383 56.584 58.000 -0.056 0.000 1.049 247 F CB 1.720 40.654 39.000 -0.109 0.000 1.139 247 F HN 0.565 nan 8.300 nan 0.000 0.479 248 G N 0.922 109.768 108.800 0.076 0.000 2.377 248 G HA2 0.464 4.423 3.960 -0.001 0.000 0.299 248 G HA3 0.464 4.423 3.960 -0.001 0.000 0.299 248 G C -1.459 173.311 174.900 -0.218 0.000 1.150 248 G CA -0.383 44.719 45.100 0.004 0.000 0.847 248 G HN 0.833 nan 8.290 nan 0.000 0.501 249 C N 1.216 120.449 119.300 -0.111 0.000 2.752 249 C HA 0.878 5.338 4.460 -0.001 0.000 0.360 249 C C -0.045 174.982 174.990 0.061 0.000 1.081 249 C CA 0.624 59.589 59.018 -0.088 0.000 1.272 249 C CB 0.311 28.047 27.740 -0.007 0.000 1.754 249 C HN 1.981 nan 8.230 nan 0.000 0.483 250 G N 3.518 112.362 108.800 0.073 0.000 2.677 250 G HA2 0.501 4.461 3.960 -0.001 0.000 0.321 250 G HA3 0.501 4.461 3.960 -0.001 0.000 0.321 250 G C 0.521 175.589 174.900 0.280 0.000 1.449 250 G CA 0.573 45.787 45.100 0.189 0.000 1.064 250 G HN 2.536 nan 8.290 nan 0.000 0.627 251 G N -0.682 108.255 108.800 0.227 0.000 2.143 251 G HA2 0.012 3.971 3.960 -0.001 0.000 0.248 251 G HA3 0.012 3.971 3.960 -0.001 0.000 0.248 251 G C 0.505 175.613 174.900 0.346 0.000 0.991 251 G CA 0.646 45.938 45.100 0.320 0.000 0.689 251 G HN 1.823 nan 8.290 nan 0.000 0.522 252 V N 0.452 120.467 119.914 0.168 0.000 2.408 252 V HA 0.485 4.605 4.120 -0.001 0.000 0.267 252 V C 0.725 176.799 176.094 -0.034 0.000 1.047 252 V CA 0.140 62.526 62.300 0.142 0.000 0.937 252 V CB 0.685 32.560 31.823 0.087 0.000 0.999 252 V HN 0.319 nan 8.190 nan 0.000 0.472 253 Y N 2.239 122.559 120.300 0.034 0.000 2.563 253 Y HA 0.308 4.858 4.550 -0.001 0.000 0.250 253 Y C 1.052 176.930 175.900 -0.037 0.000 1.126 253 Y CA 0.026 58.115 58.100 -0.018 0.000 1.231 253 Y CB 0.939 39.393 38.460 -0.009 0.000 1.288 253 Y HN 0.740 nan 8.280 nan 0.000 0.537 254 S N -2.455 113.325 115.700 0.134 0.000 2.615 254 S HA 0.496 4.966 4.470 -0.001 0.000 0.269 254 S C 0.932 175.601 174.600 0.115 0.000 1.161 254 S CA -0.392 57.856 58.200 0.080 0.000 0.817 254 S CB 0.930 64.185 63.200 0.092 0.000 1.131 254 S HN 0.115 nan 8.310 nan 0.000 0.467 255 G N 0.882 109.740 108.800 0.096 0.000 2.442 255 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.219 255 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.219 255 G C 1.102 176.140 174.900 0.231 0.000 1.141 255 G CA 1.353 46.565 45.100 0.186 0.000 0.763 255 G HN 1.010 nan 8.290 nan 0.000 0.554 256 E N 0.797 121.092 120.200 0.158 0.000 2.150 256 E HA -0.031 4.319 4.350 -0.001 0.000 0.193 256 E C 2.016 178.780 176.600 0.273 0.000 0.985 256 E CA 1.454 57.963 56.400 0.181 0.000 0.814 256 E CB -0.398 29.351 29.700 0.082 0.000 0.752 256 E HN 0.503 nan 8.360 nan 0.000 0.466 257 E N 0.625 120.968 120.200 0.239 0.000 2.106 257 E HA -0.073 4.276 4.350 -0.001 0.000 0.192 257 E C 2.081 178.883 176.600 0.337 0.000 0.984 257 E CA 1.131 57.689 56.400 0.263 0.000 0.806 257 E CB -0.186 29.671 29.700 0.260 0.000 0.750 257 E HN 0.453 nan 8.360 nan 0.000 0.458 258 A N 0.852 123.882 122.820 0.350 0.000 1.877 258 A HA -0.211 4.109 4.320 -0.001 0.000 0.216 258 A C 2.012 179.785 177.584 0.315 0.000 1.186 258 A CA 1.247 53.492 52.037 0.346 0.000 0.620 258 A CB -0.845 18.450 19.000 0.492 0.000 0.822 258 A HN 0.380 nan 8.150 nan 0.000 0.443 259 F N 0.768 120.843 119.950 0.209 0.000 2.120 259 F HA -0.201 4.326 4.527 -0.000 0.000 0.300 259 F C 1.899 177.808 175.800 0.182 0.000 1.095 259 F CA 1.857 59.980 58.000 0.206 0.000 1.249 259 F CB -0.237 38.812 39.000 0.082 0.000 0.995 259 F HN 0.153 nan 8.300 nan 0.000 0.480 260 L N -0.931 120.374 121.223 0.137 0.000 2.056 260 L HA -0.241 4.099 4.340 -0.001 0.000 0.207 260 L C 2.641 179.456 176.870 -0.091 0.000 1.078 260 L CA 1.251 56.077 54.840 -0.023 0.000 0.749 260 L CB -1.133 40.953 42.059 0.045 0.000 0.901 260 L HN 0.218 nan 8.230 nan 0.000 0.433 261 H N 0.093 119.148 119.070 -0.025 0.000 2.352 261 H HA -0.138 4.418 4.556 -0.001 0.000 0.299 261 H C 2.393 177.626 175.328 -0.158 0.000 1.097 261 H CA 1.861 57.872 56.048 -0.062 0.000 1.311 261 H CB 0.096 29.843 29.762 -0.024 0.000 1.377 261 H HN 0.344 nan 8.280 nan 0.000 0.504 262 I N -0.040 120.494 120.570 -0.060 0.000 2.233 262 I HA -0.241 3.929 4.170 -0.001 0.000 0.243 262 I C 2.422 178.334 176.117 -0.342 0.000 1.093 262 I CA 0.332 61.489 61.300 -0.237 0.000 1.380 262 I CB -0.158 37.679 38.000 -0.272 0.000 1.067 262 I HN 0.090 nan 8.210 nan 0.000 0.413 263 L N 1.115 122.163 121.223 -0.292 0.000 2.051 263 L HA -0.253 4.086 4.340 -0.001 0.000 0.214 263 L C 2.545 179.231 176.870 -0.306 0.000 1.076 263 L CA 2.279 56.945 54.840 -0.290 0.000 0.758 263 L CB -1.020 40.841 42.059 -0.330 0.000 0.890 263 L HN 0.256 nan 8.230 nan 0.000 0.433 264 A N -2.265 120.386 122.820 -0.282 0.000 2.066 264 A HA 0.323 4.643 4.320 -0.001 0.000 0.218 264 A C 1.783 179.080 177.584 -0.477 0.000 1.157 264 A CA 1.256 53.127 52.037 -0.278 0.000 0.670 264 A CB -0.389 18.497 19.000 -0.191 0.000 0.804 264 A HN 0.631 nan 8.150 nan 0.000 0.453 265 G N -2.966 105.465 108.800 -0.614 0.000 2.870 265 G HA2 0.299 4.259 3.960 -0.001 0.000 0.216 265 G HA3 0.299 4.259 3.960 -0.001 0.000 0.216 265 G C 0.270 174.912 174.900 -0.430 0.000 0.973 265 G CA 0.008 44.463 45.100 -1.075 0.000 0.807 265 G HN 1.227 nan 8.290 nan 0.000 0.573 266 A N 0.844 123.527 122.820 -0.228 0.000 2.492 266 A HA 0.712 5.031 4.320 -0.001 0.000 0.254 266 A C 1.409 178.896 177.584 -0.160 0.000 1.091 266 A CA 1.207 53.189 52.037 -0.091 0.000 0.768 266 A CB 0.596 19.569 19.000 -0.045 0.000 1.028 266 A HN 0.618 nan 8.150 nan 0.000 0.498 267 S N 1.830 117.485 115.700 -0.075 0.000 2.341 267 S HA 0.096 4.565 4.470 -0.001 0.000 0.216 267 S C 0.880 175.217 174.600 -0.438 0.000 1.034 267 S CA 0.720 58.818 58.200 -0.171 0.000 0.964 267 S CB -0.163 63.048 63.200 0.019 0.000 0.882 267 S HN 0.740 nan 8.310 nan 0.000 0.469 268 M N 1.563 120.724 119.600 -0.731 0.000 2.537 268 M HA 0.504 4.983 4.480 -0.001 0.000 0.324 268 M C -0.976 174.943 176.300 -0.634 0.000 1.187 268 M CA -0.548 54.172 55.300 -0.967 0.000 0.993 268 M CB 1.466 33.001 32.600 -1.775 0.000 1.666 268 M HN -0.125 nan 8.290 nan 0.000 0.461 269 V N 2.452 122.039 119.914 -0.545 0.000 2.483 269 V HA 0.398 4.517 4.120 -0.001 0.000 0.297 269 V C -0.405 175.575 176.094 -0.189 0.000 1.027 269 V CA -0.848 61.230 62.300 -0.370 0.000 0.855 269 V CB 1.730 33.334 31.823 -0.364 0.000 0.995 269 V HN 0.790 nan 8.190 nan 0.000 0.424 270 Q N 3.082 122.786 119.800 -0.159 0.000 2.235 270 Q HA 0.797 5.137 4.340 -0.001 0.000 0.256 270 Q C -1.262 174.739 176.000 0.002 0.000 0.951 270 Q CA -0.885 54.890 55.803 -0.047 0.000 0.890 270 Q CB 2.967 31.661 28.738 -0.073 0.000 1.279 270 Q HN 0.534 nan 8.270 nan 0.000 0.444 271 V N 1.374 121.333 119.914 0.075 0.000 2.447 271 V HA 0.408 4.527 4.120 -0.001 0.000 0.292 271 V C 0.293 176.388 176.094 0.001 0.000 1.021 271 V CA -0.335 61.968 62.300 0.006 0.000 0.850 271 V CB 1.135 32.929 31.823 -0.048 0.000 1.005 271 V HN 1.051 nan 8.190 nan 0.000 0.426 272 G N 2.573 111.351 108.800 -0.038 0.000 2.571 272 G HA2 0.039 3.998 3.960 -0.001 0.000 0.225 272 G HA3 0.039 3.998 3.960 -0.001 0.000 0.225 272 G C 1.274 176.161 174.900 -0.021 0.000 1.731 272 G CA 1.115 46.212 45.100 -0.005 0.000 0.858 272 G HN 0.517 nan 8.290 nan 0.000 0.611 273 T N 2.146 116.682 114.554 -0.029 0.000 2.665 273 T HA -0.111 4.239 4.350 -0.001 0.000 0.268 273 T C 2.691 177.357 174.700 -0.056 0.000 1.035 273 T CA 1.989 64.103 62.100 0.023 0.000 1.151 273 T CB -0.476 68.431 68.868 0.064 0.000 0.862 273 T HN 0.383 nan 8.240 nan 0.000 0.438 274 A N 1.076 123.673 122.820 -0.373 0.000 1.933 274 A HA 0.004 4.323 4.320 -0.001 0.000 0.218 274 A C 2.232 179.691 177.584 -0.209 0.000 1.175 274 A CA 1.217 53.001 52.037 -0.421 0.000 0.628 274 A CB -0.728 17.815 19.000 -0.761 0.000 0.814 274 A HN 0.410 nan 8.150 nan 0.000 0.444 275 L N -0.372 120.737 121.223 -0.191 0.000 2.046 275 L HA -0.196 4.144 4.340 -0.001 0.000 0.208 275 L C 2.394 179.229 176.870 -0.059 0.000 1.077 275 L CA 2.701 57.456 54.840 -0.143 0.000 0.747 275 L CB -0.895 41.121 42.059 -0.072 0.000 0.896 275 L HN 0.668 nan 8.230 nan 0.000 0.432 276 H N -0.552 118.462 119.070 -0.093 0.000 2.353 276 H HA -0.184 4.372 4.556 -0.000 0.000 0.298 276 H C 1.453 176.735 175.328 -0.076 0.000 1.103 276 H CA 2.151 58.138 56.048 -0.101 0.000 1.293 276 H CB 0.007 29.686 29.762 -0.137 0.000 1.372 276 H HN 0.409 nan 8.280 nan 0.000 0.501 277 D N 0.012 120.373 120.400 -0.064 0.000 2.149 277 D HA -0.105 4.535 4.640 -0.001 0.000 0.201 277 D C 2.066 178.292 176.300 -0.123 0.000 0.972 277 D CA 1.189 55.145 54.000 -0.074 0.000 0.835 277 D CB -0.062 40.785 40.800 0.077 0.000 0.966 277 D HN 0.635 nan 8.370 nan 0.000 0.476 278 E N -0.475 119.653 120.200 -0.119 0.000 2.434 278 E HA 0.280 4.630 4.350 -0.001 0.000 0.207 278 E C 0.642 177.176 176.600 -0.109 0.000 0.929 278 E CA 0.515 56.851 56.400 -0.107 0.000 1.001 278 E CB 0.756 30.388 29.700 -0.112 0.000 1.016 278 E HN 0.147 nan 8.360 nan 0.000 0.502 279 G N 1.191 109.921 108.800 -0.116 0.000 2.795 279 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.664 279 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.664 279 G C -2.013 172.859 174.900 -0.047 0.000 1.381 279 G CA -0.281 44.776 45.100 -0.072 0.000 0.853 279 G HN 0.073 nan 8.290 nan 0.000 0.545 280 P HA -0.003 nan 4.420 nan 0.000 0.228 280 P C 1.899 179.279 177.300 0.133 0.000 1.151 280 P CA 0.977 64.178 63.100 0.169 0.000 0.770 280 P CB 0.140 31.942 31.700 0.171 0.000 0.786 281 I N 0.148 120.733 120.570 0.025 0.000 2.454 281 I HA -0.184 3.986 4.170 -0.001 0.000 0.254 281 I C 2.162 178.237 176.117 -0.070 0.000 1.156 281 I CA 0.699 61.998 61.300 -0.002 0.000 1.433 281 I CB -0.732 37.256 38.000 -0.020 0.000 1.082 281 I HN -0.181 nan 8.210 nan 0.000 0.432 282 I N -0.450 120.012 120.570 -0.180 0.000 2.315 282 I HA -0.378 3.792 4.170 -0.001 0.000 0.251 282 I C 1.940 177.792 176.117 -0.443 0.000 1.125 282 I CA 1.605 62.699 61.300 -0.343 0.000 1.392 282 I CB -0.191 37.519 38.000 -0.483 0.000 1.065 282 I HN 0.139 nan 8.210 nan 0.000 0.424 283 F N 0.840 120.702 119.950 -0.145 0.000 2.234 283 F HA -0.107 4.420 4.527 -0.001 0.000 0.299 283 F C 2.518 178.218 175.800 -0.165 0.000 1.087 283 F CA 1.084 58.968 58.000 -0.193 0.000 1.340 283 F CB -1.010 37.936 39.000 -0.090 0.000 1.031 283 F HN 0.096 nan 8.300 nan 0.000 0.500 284 A N 0.403 123.249 122.820 0.043 0.000 1.858 284 A HA -0.227 4.092 4.320 -0.001 0.000 0.216 284 A C 2.330 179.888 177.584 -0.042 0.000 1.190 284 A CA 1.835 53.881 52.037 0.015 0.000 0.617 284 A CB -0.882 18.129 19.000 0.017 0.000 0.827 284 A HN 0.317 nan 8.150 nan 0.000 0.443 285 R N -0.297 120.151 120.500 -0.086 0.000 2.103 285 R HA -0.134 4.206 4.340 -0.001 0.000 0.242 285 R C 1.987 178.202 176.300 -0.142 0.000 1.142 285 R CA 1.810 57.850 56.100 -0.101 0.000 0.960 285 R CB -0.465 29.767 30.300 -0.113 0.000 0.858 285 R HN 0.533 nan 8.270 nan 0.000 0.439 286 L N 0.680 121.733 121.223 -0.283 0.000 2.046 286 L HA -0.193 4.147 4.340 -0.001 0.000 0.208 286 L C 2.140 178.860 176.870 -0.251 0.000 1.077 286 L CA 1.131 55.698 54.840 -0.454 0.000 0.747 286 L CB -0.623 40.760 42.059 -1.127 0.000 0.896 286 L HN 0.288 nan 8.230 nan 0.000 0.432 287 N N 0.377 119.002 118.700 -0.125 0.000 2.043 287 N HA -0.225 4.515 4.740 -0.001 0.000 0.193 287 N C 1.765 177.342 175.510 0.112 0.000 1.037 287 N CA 1.304 54.432 53.050 0.131 0.000 0.851 287 N CB -0.272 38.297 38.487 0.137 0.000 1.027 287 N HN 0.302 nan 8.380 nan 0.000 0.422 288 K N 1.353 121.781 120.400 0.046 0.000 2.009 288 K HA -0.150 4.170 4.320 -0.001 0.000 0.210 288 K C 1.665 178.288 176.600 0.038 0.000 1.049 288 K CA 1.428 57.738 56.287 0.037 0.000 0.929 288 K CB -0.024 32.483 32.500 0.010 0.000 0.714 288 K HN 0.236 nan 8.250 nan 0.000 0.440 289 E N 0.460 120.674 120.200 0.023 0.000 2.077 289 E HA -0.205 4.144 4.350 -0.001 0.000 0.193 289 E C 2.034 178.675 176.600 0.068 0.000 0.989 289 E CA 1.114 57.529 56.400 0.026 0.000 0.800 289 E CB -0.117 29.588 29.700 0.009 0.000 0.746 289 E HN 0.198 nan 8.360 nan 0.000 0.452 290 L N 1.367 122.681 121.223 0.152 0.000 2.056 290 L HA -0.195 4.145 4.340 -0.001 0.000 0.207 290 L C 2.096 179.065 176.870 0.165 0.000 1.078 290 L CA 1.753 56.729 54.840 0.226 0.000 0.749 290 L CB -0.347 41.959 42.059 0.411 0.000 0.901 290 L HN 0.059 nan 8.230 nan 0.000 0.433 291 Q N -0.806 119.084 119.800 0.150 0.000 2.084 291 Q HA -0.274 4.066 4.340 -0.001 0.000 0.202 291 Q C 2.129 178.165 176.000 0.061 0.000 0.978 291 Q CA 1.838 57.711 55.803 0.117 0.000 0.844 291 Q CB -0.090 28.710 28.738 0.104 0.000 0.898 291 Q HN 0.545 nan 8.270 nan 0.000 0.426 292 E N 0.898 121.116 120.200 0.031 0.000 2.072 292 E HA -0.156 4.194 4.350 -0.001 0.000 0.191 292 E C 1.650 178.217 176.600 -0.055 0.000 0.985 292 E CA 1.104 57.499 56.400 -0.008 0.000 0.801 292 E CB -0.172 29.520 29.700 -0.014 0.000 0.750 292 E HN 0.340 nan 8.360 nan 0.000 0.452 293 I N -0.033 120.481 120.570 -0.093 0.000 2.226 293 I HA -0.299 3.870 4.170 -0.001 0.000 0.245 293 I C 2.506 178.481 176.117 -0.237 0.000 1.100 293 I CA 1.221 62.381 61.300 -0.234 0.000 1.374 293 I CB -0.293 37.473 38.000 -0.390 0.000 1.057 293 I HN 0.216 nan 8.210 nan 0.000 0.413 294 M N -0.158 119.385 119.600 -0.096 0.000 2.080 294 M HA -0.203 4.277 4.480 -0.001 0.000 0.260 294 M C 2.379 178.694 176.300 0.025 0.000 1.068 294 M CA 2.041 57.368 55.300 0.046 0.000 1.109 294 M CB -0.661 32.048 32.600 0.182 0.000 1.342 294 M HN 0.229 nan 8.290 nan 0.000 0.405 295 T N 0.612 115.169 114.554 0.005 0.000 2.684 295 T HA -0.122 4.228 4.350 -0.001 0.000 0.267 295 T C 1.527 176.191 174.700 -0.060 0.000 1.036 295 T CA 1.515 63.608 62.100 -0.012 0.000 1.148 295 T CB -0.464 68.402 68.868 -0.003 0.000 0.863 295 T HN 0.347 nan 8.240 nan 0.000 0.436 296 N N 1.136 119.783 118.700 -0.088 0.000 2.205 296 N HA -0.049 4.691 4.740 -0.001 0.000 0.186 296 N C 1.595 177.017 175.510 -0.147 0.000 1.015 296 N CA 1.011 53.995 53.050 -0.109 0.000 0.862 296 N CB -0.130 38.285 38.487 -0.121 0.000 0.986 296 N HN 0.439 nan 8.380 nan 0.000 0.429 297 K N -0.592 119.690 120.400 -0.198 0.000 2.393 297 K HA 0.181 4.501 4.320 -0.001 0.000 0.193 297 K C 0.663 177.011 176.600 -0.420 0.000 1.026 297 K CA 0.330 56.432 56.287 -0.308 0.000 1.064 297 K CB 0.483 32.770 32.500 -0.356 0.000 0.833 297 K HN 0.178 nan 8.250 nan 0.000 0.521 298 G N 1.159 109.805 108.800 -0.256 0.000 2.160 298 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.244 298 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.244 298 G C -0.627 174.174 174.900 -0.165 0.000 1.022 298 G CA -0.193 44.791 45.100 -0.193 0.000 0.741 298 G HN 0.166 nan 8.290 nan 0.000 0.508 299 Y N -0.197 120.122 120.300 0.031 0.000 2.308 299 Y HA 0.547 5.097 4.550 -0.000 0.000 0.329 299 Y C 1.528 177.497 175.900 0.114 0.000 1.111 299 Y CA -0.722 57.440 58.100 0.103 0.000 1.179 299 Y CB 1.440 39.982 38.460 0.136 0.000 1.201 299 Y HN 0.064 nan 8.280 nan 0.000 0.483 300 K N 0.461 121.043 120.400 0.303 0.000 2.335 300 K HA 0.123 4.443 4.320 -0.001 0.000 0.195 300 K C 0.085 176.801 176.600 0.193 0.000 1.058 300 K CA 0.713 57.119 56.287 0.199 0.000 0.988 300 K CB 0.570 33.154 32.500 0.141 0.000 0.880 300 K HN 0.772 nan 8.250 nan 0.000 0.513 301 T N -3.264 111.422 114.554 0.220 0.000 2.864 301 T HA 0.344 4.693 4.350 -0.001 0.000 0.299 301 T C 0.811 175.574 174.700 0.106 0.000 1.166 301 T CA -0.863 61.321 62.100 0.140 0.000 1.007 301 T CB 1.292 70.208 68.868 0.081 0.000 1.219 301 T HN -0.137 nan 8.240 nan 0.000 0.506 302 L N 0.176 121.368 121.223 -0.051 0.000 2.156 302 L HA 0.043 4.382 4.340 -0.001 0.000 0.208 302 L C 1.915 178.444 176.870 -0.567 0.000 1.095 302 L CA 1.075 55.669 54.840 -0.409 0.000 0.770 302 L CB -0.380 41.466 42.059 -0.355 0.000 0.914 302 L HN 0.702 nan 8.230 nan 0.000 0.439 303 D N 0.173 120.420 120.400 -0.256 0.000 2.348 303 D HA -0.118 4.522 4.640 -0.001 0.000 0.216 303 D C 1.874 178.097 176.300 -0.128 0.000 0.970 303 D CA 0.641 54.525 54.000 -0.193 0.000 0.889 303 D CB 0.154 40.904 40.800 -0.083 0.000 0.912 303 D HN 0.418 nan 8.370 nan 0.000 0.524 304 E N -0.587 119.575 120.200 -0.064 0.000 2.268 304 E HA -0.124 4.226 4.350 -0.001 0.000 0.195 304 E C 1.189 177.789 176.600 -0.000 0.000 0.995 304 E CA 0.650 57.088 56.400 0.064 0.000 0.836 304 E CB 0.048 29.902 29.700 0.257 0.000 0.763 304 E HN 0.460 nan 8.360 nan 0.000 0.491 305 F N -1.460 118.278 119.950 -0.353 0.000 2.817 305 F HA 0.331 4.858 4.527 -0.000 0.000 0.333 305 F C 0.571 176.167 175.800 -0.339 0.000 1.085 305 F CA -0.770 56.959 58.000 -0.452 0.000 1.170 305 F CB 0.038 38.490 39.000 -0.913 0.000 1.066 305 F HN -0.338 nan 8.300 nan 0.000 0.564 306 R N 2.151 122.254 120.500 -0.661 0.000 2.480 306 R HA 0.291 4.630 4.340 -0.001 0.000 0.303 306 R C 1.175 177.251 176.300 -0.374 0.000 0.985 306 R CA 1.359 57.129 56.100 -0.551 0.000 1.051 306 R CB -0.139 29.892 30.300 -0.447 0.000 0.935 306 R HN 0.795 nan 8.270 nan 0.000 0.410 307 G N 4.362 112.853 108.800 -0.516 0.000 2.148 307 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.254 307 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.254 307 G C 0.601 175.393 174.900 -0.180 0.000 0.981 307 G CA 0.124 44.868 45.100 -0.594 0.000 0.670 307 G HN 0.615 nan 8.290 nan 0.000 0.528 308 R N -0.058 120.362 120.500 -0.133 0.000 2.426 308 R HA 0.257 4.597 4.340 -0.001 0.000 0.263 308 R C 1.225 177.516 176.300 -0.015 0.000 0.961 308 R CA 0.146 56.232 56.100 -0.024 0.000 1.086 308 R CB -0.114 30.202 30.300 0.026 0.000 1.186 308 R HN 0.578 nan 8.270 nan 0.000 0.537 309 V N 2.537 122.411 119.914 -0.065 0.000 2.726 309 V HA -0.148 3.972 4.120 -0.001 0.000 0.304 309 V C 0.197 176.293 176.094 0.002 0.000 1.115 309 V CA 0.650 62.926 62.300 -0.040 0.000 1.264 309 V CB 0.146 31.927 31.823 -0.069 0.000 0.867 309 V HN 0.208 nan 8.190 nan 0.000 0.498 310 K N 5.241 125.654 120.400 0.021 0.000 2.143 310 K HA 0.525 4.844 4.320 -0.001 0.000 0.272 310 K C 0.141 176.754 176.600 0.023 0.000 1.001 310 K CA -0.209 56.096 56.287 0.030 0.000 0.915 310 K CB 1.471 33.997 32.500 0.043 0.000 1.047 310 K HN 0.901 nan 8.250 nan 0.000 0.458 311 T N -1.369 113.198 114.554 0.023 0.000 2.927 311 T HA 0.410 4.760 4.350 -0.001 0.000 0.286 311 T C 0.674 175.386 174.700 0.021 0.000 1.040 311 T CA -0.967 61.145 62.100 0.019 0.000 1.010 311 T CB 0.983 69.861 68.868 0.017 0.000 1.177 311 T HN 0.494 nan 8.240 nan 0.000 0.546 312 M N 0.976 120.587 119.600 0.019 0.000 2.404 312 M HA 0.206 4.686 4.480 -0.001 0.000 0.271 312 M C -0.191 176.118 176.300 0.016 0.000 1.128 312 M CA -0.626 54.685 55.300 0.018 0.000 0.982 312 M CB -0.034 32.576 32.600 0.017 0.000 1.445 312 M HN 0.670 nan 8.290 nan 0.000 0.495 313 D N 0.000 120.409 120.400 0.015 0.000 6.856 313 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 313 D CA 0.000 54.008 54.000 0.013 0.000 0.868 313 D CB 0.000 40.807 40.800 0.012 0.000 0.688 313 D HN 0.000 nan 8.370 nan 0.000 0.683