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 3q08_1_K DATA FIRST_RESID 8 DATA SEQUENCE KIERGTILTQ PGVFGVFTMF KLRPDWNKVP VAERKGAAEE VKKLIEKHKD DATA SEQUENCE NVLVDLYLTR GLETNSDFFF RINAYDLAKA QTFMREFRST TVGKNADVFE DATA SEQUENCE TLVGVTKPLN YISKDKSPGL NAGLSSATYS GPAPRYVIVI PVKKNAEWWN DATA SEQUENCE MSPEERLKEM EVHTTPTLAY LVNVKRKLYH STGLDDTDFI TYFETDDLTA DATA SEQUENCE FNNLMLSLAQ VKENKFHVRW GSPTTLGTIH SPEDVIKALA D 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.669 176.600 0.114 0.000 0.988 8 K CA 0.000 56.326 56.287 0.066 0.000 0.838 8 K CB 0.000 32.526 32.500 0.043 0.000 1.064 9 I N 1.525 122.152 120.570 0.095 0.000 2.548 9 I HA 0.299 4.469 4.170 -0.001 0.000 0.287 9 I C -1.017 175.130 176.117 0.051 0.000 1.103 9 I CA -0.574 60.791 61.300 0.109 0.000 1.049 9 I CB 2.019 40.054 38.000 0.059 0.000 1.232 9 I HN 0.372 nan 8.210 nan 0.000 0.429 10 E N 5.033 125.267 120.200 0.057 0.000 2.199 10 E HA 0.333 4.683 4.350 -0.001 0.000 0.269 10 E C 0.430 177.036 176.600 0.009 0.000 0.899 10 E CA -0.666 55.750 56.400 0.028 0.000 0.772 10 E CB 3.028 32.749 29.700 0.035 0.000 1.155 10 E HN 0.521 nan 8.360 nan 0.000 0.408 11 R N 2.515 123.010 120.500 -0.009 0.000 2.096 11 R HA -0.164 4.176 4.340 -0.001 0.000 0.240 11 R C 1.860 178.155 176.300 -0.007 0.000 1.139 11 R CA 2.204 58.291 56.100 -0.021 0.000 0.952 11 R CB -0.475 29.811 30.300 -0.024 0.000 0.854 11 R HN 0.700 nan 8.270 nan 0.000 0.436 12 G N -1.223 107.581 108.800 0.006 0.000 2.422 12 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.218 12 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.218 12 G C 1.240 176.154 174.900 0.023 0.000 1.146 12 G CA 1.220 46.328 45.100 0.014 0.000 0.769 12 G HN 0.376 nan 8.290 nan 0.000 0.547 13 T N 0.358 114.933 114.554 0.034 0.000 2.901 13 T HA 0.113 4.462 4.350 -0.001 0.000 0.252 13 T C 2.249 176.988 174.700 0.066 0.000 1.035 13 T CA 0.411 62.544 62.100 0.055 0.000 1.142 13 T CB -0.007 68.905 68.868 0.074 0.000 0.869 13 T HN 0.187 nan 8.240 nan 0.000 0.442 14 I N 0.889 121.489 120.570 0.050 0.000 2.439 14 I HA 0.004 4.173 4.170 -0.001 0.000 0.251 14 I C 1.601 177.701 176.117 -0.029 0.000 1.139 14 I CA 1.013 62.315 61.300 0.004 0.000 1.438 14 I CB 0.042 37.951 38.000 -0.152 0.000 1.085 14 I HN 0.199 nan 8.210 nan 0.000 0.427 15 L N -0.254 120.954 121.223 -0.025 0.000 2.551 15 L HA -0.110 4.230 4.340 -0.001 0.000 0.228 15 L C 1.975 178.829 176.870 -0.026 0.000 1.153 15 L CA 0.751 55.573 54.840 -0.031 0.000 0.851 15 L CB -0.457 41.589 42.059 -0.023 0.000 0.959 15 L HN 0.183 nan 8.230 nan 0.000 0.451 16 T N -1.757 112.796 114.554 -0.002 0.000 3.014 16 T HA 0.088 4.438 4.350 -0.001 0.000 0.250 16 T C 0.779 175.485 174.700 0.010 0.000 1.060 16 T CA 0.151 62.256 62.100 0.008 0.000 1.040 16 T CB 0.308 69.189 68.868 0.022 0.000 0.971 16 T HN 0.234 nan 8.240 nan 0.000 0.497 17 Q N 1.960 121.774 119.800 0.024 0.000 2.214 17 Q HA 0.355 4.694 4.340 -0.001 0.000 0.251 17 Q C -2.518 173.492 176.000 0.016 0.000 0.936 17 Q CA -2.349 53.479 55.803 0.043 0.000 0.894 17 Q CB 1.516 30.323 28.738 0.114 0.000 1.252 17 Q HN 0.186 nan 8.270 nan 0.000 0.448 18 P HA 0.065 nan 4.420 nan 0.000 0.276 18 P C 0.025 177.316 177.300 -0.014 0.000 1.244 18 P CA 0.241 63.330 63.100 -0.018 0.000 0.801 18 P CB 0.696 32.383 31.700 -0.021 0.000 1.006 19 G N -0.179 108.576 108.800 -0.075 0.000 2.149 19 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.235 19 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.235 19 G C -0.302 174.484 174.900 -0.190 0.000 1.018 19 G CA -0.195 44.827 45.100 -0.129 0.000 0.728 19 G HN 0.528 nan 8.290 nan 0.000 0.508 20 V N 0.690 120.492 119.914 -0.186 0.000 2.459 20 V HA 0.680 4.800 4.120 -0.001 0.000 0.295 20 V C 0.247 176.238 176.094 -0.173 0.000 1.029 20 V CA -0.918 61.306 62.300 -0.127 0.000 0.874 20 V CB 1.235 33.039 31.823 -0.032 0.000 0.985 20 V HN 0.232 nan 8.190 nan 0.000 0.438 21 F N 2.584 122.601 119.950 0.111 0.000 2.412 21 F HA 0.622 5.148 4.527 -0.001 0.000 0.348 21 F C 1.019 176.853 175.800 0.055 0.000 1.102 21 F CA -0.168 57.897 58.000 0.108 0.000 1.196 21 F CB 1.171 40.202 39.000 0.052 0.000 1.144 21 F HN 0.522 nan 8.300 nan 0.000 0.541 22 G N 2.290 111.182 108.800 0.153 0.000 2.487 22 G HA2 0.564 4.524 3.960 -0.001 0.000 0.314 22 G HA3 0.564 4.524 3.960 -0.001 0.000 0.314 22 G C -1.709 173.125 174.900 -0.110 0.000 1.267 22 G CA -0.583 44.349 45.100 -0.280 0.000 0.937 22 G HN 0.483 nan 8.290 nan 0.000 0.481 23 V N 3.123 122.929 119.914 -0.181 0.000 2.378 23 V HA 0.434 4.554 4.120 -0.001 0.000 0.288 23 V C -0.858 175.153 176.094 -0.138 0.000 1.016 23 V CA -0.649 61.626 62.300 -0.042 0.000 0.840 23 V CB 0.840 32.651 31.823 -0.019 0.000 0.994 23 V HN 0.614 nan 8.190 nan 0.000 0.431 24 F N 2.605 122.559 119.950 0.007 0.000 2.415 24 F HA 0.605 5.132 4.527 -0.001 0.000 0.348 24 F C 0.655 176.528 175.800 0.121 0.000 1.119 24 F CA -0.342 57.721 58.000 0.104 0.000 1.069 24 F CB 1.998 41.017 39.000 0.033 0.000 1.124 24 F HN 0.362 nan 8.300 nan 0.000 0.472 25 T N 3.989 118.763 114.554 0.367 0.000 2.906 25 T HA 0.404 4.754 4.350 -0.001 0.000 0.302 25 T C -0.396 174.494 174.700 0.317 0.000 1.002 25 T CA -0.704 61.543 62.100 0.245 0.000 0.988 25 T CB 0.901 69.903 68.868 0.223 0.000 0.972 25 T HN 0.208 nan 8.240 nan 0.000 0.447 26 M N 3.686 123.353 119.600 0.112 0.000 2.108 26 M HA 0.513 4.993 4.480 -0.001 0.000 0.354 26 M C -0.894 175.344 176.300 -0.104 0.000 1.229 26 M CA -0.510 54.854 55.300 0.106 0.000 1.081 26 M CB -0.239 32.384 32.600 0.038 0.000 1.606 26 M HN 0.485 nan 8.290 nan 0.000 0.467 27 F N 2.213 122.023 119.950 -0.232 0.000 2.480 27 F HA 0.561 5.088 4.527 -0.001 0.000 0.329 27 F C 0.296 175.860 175.800 -0.394 0.000 1.091 27 F CA -0.754 57.038 58.000 -0.346 0.000 0.972 27 F CB 1.464 40.022 39.000 -0.737 0.000 1.150 27 F HN 0.352 nan 8.300 nan 0.000 0.467 28 K N 4.411 124.829 120.400 0.029 0.000 2.323 28 K HA 0.554 4.874 4.320 -0.001 0.000 0.259 28 K C -1.247 175.392 176.600 0.065 0.000 0.947 28 K CA -0.585 55.676 56.287 -0.043 0.000 0.819 28 K CB 1.090 33.443 32.500 -0.245 0.000 1.109 28 K HN 0.672 nan 8.250 nan 0.000 0.429 29 L N 4.249 125.501 121.223 0.048 0.000 2.416 29 L HA 0.266 4.605 4.340 -0.001 0.000 0.272 29 L C 0.941 177.874 176.870 0.105 0.000 1.161 29 L CA -0.180 54.683 54.840 0.039 0.000 0.845 29 L CB 0.554 42.554 42.059 -0.097 0.000 1.119 29 L HN 0.567 nan 8.230 nan 0.000 0.464 30 R N 3.161 123.751 120.500 0.151 0.000 2.560 30 R HA 0.172 4.511 4.340 -0.001 0.000 0.270 30 R C -1.483 174.938 176.300 0.201 0.000 1.074 30 R CA -1.535 54.666 56.100 0.168 0.000 1.140 30 R CB 0.576 30.974 30.300 0.165 0.000 1.073 30 R HN 0.346 nan 8.270 nan 0.000 0.527 31 P HA -0.153 nan 4.420 nan 0.000 0.218 31 P C 0.181 177.578 177.300 0.161 0.000 1.149 31 P CA 1.186 64.376 63.100 0.149 0.000 0.817 31 P CB 0.114 31.875 31.700 0.102 0.000 0.785 32 D N -1.675 118.819 120.400 0.157 0.000 2.378 32 D HA -0.175 4.464 4.640 -0.001 0.000 0.227 32 D C 1.629 178.036 176.300 0.178 0.000 1.012 32 D CA 0.158 54.237 54.000 0.131 0.000 0.905 32 D CB -1.195 39.662 40.800 0.094 0.000 0.895 32 D HN 0.391 nan 8.370 nan 0.000 0.532 33 W N 2.048 123.376 121.300 0.047 0.000 2.425 33 W HA -0.093 4.566 4.660 -0.001 0.000 0.277 33 W C 0.543 177.082 176.519 0.034 0.000 1.231 33 W CA 0.474 57.847 57.345 0.046 0.000 1.248 33 W CB -0.058 29.444 29.460 0.070 0.000 1.117 33 W HN -0.103 nan 8.180 nan 0.000 0.568 34 N N 0.932 119.634 118.700 0.003 0.000 2.550 34 N HA -0.088 4.651 4.740 -0.001 0.000 0.186 34 N C 0.976 176.401 175.510 -0.142 0.000 1.110 34 N CA 1.081 54.064 53.050 -0.112 0.000 0.912 34 N CB -0.211 38.281 38.487 0.008 0.000 0.968 34 N HN 0.328 nan 8.380 nan 0.000 0.448 35 K N -0.173 120.161 120.400 -0.110 0.000 2.402 35 K HA 0.213 4.533 4.320 -0.001 0.000 0.204 35 K C -0.217 176.311 176.600 -0.120 0.000 1.056 35 K CA -0.114 56.117 56.287 -0.092 0.000 1.069 35 K CB 1.323 33.804 32.500 -0.032 0.000 0.888 35 K HN -0.149 nan 8.250 nan 0.000 0.546 36 V N 4.084 123.881 119.914 -0.196 0.000 2.540 36 V HA 0.023 4.142 4.120 -0.001 0.000 0.297 36 V C -2.255 173.689 176.094 -0.251 0.000 1.024 36 V CA -1.273 60.896 62.300 -0.218 0.000 1.105 36 V CB 0.440 32.086 31.823 -0.294 0.000 0.938 36 V HN 0.074 nan 8.190 nan 0.000 0.482 37 P HA -0.008 nan 4.420 nan 0.000 0.258 37 P C -0.131 177.065 177.300 -0.172 0.000 1.187 37 P CA 0.289 63.305 63.100 -0.139 0.000 0.767 37 P CB 0.316 31.962 31.700 -0.090 0.000 0.770 38 V N 3.956 123.762 119.914 -0.181 0.000 2.678 38 V HA 0.065 4.185 4.120 -0.001 0.000 0.304 38 V C 1.148 177.175 176.094 -0.110 0.000 1.086 38 V CA 2.084 64.286 62.300 -0.164 0.000 1.246 38 V CB -0.671 31.075 31.823 -0.127 0.000 0.861 38 V HN 0.938 nan 8.190 nan 0.000 0.491 39 A N 3.675 126.437 122.820 -0.097 0.000 2.229 39 A HA -0.177 4.142 4.320 -0.001 0.000 0.202 39 A C 1.683 179.234 177.584 -0.055 0.000 0.622 39 A CA 0.894 52.894 52.037 -0.062 0.000 1.547 39 A CB -1.832 17.138 19.000 -0.051 0.000 1.254 39 A HN 0.849 nan 8.150 nan 0.000 0.679 40 E N 0.128 120.285 120.200 -0.072 0.000 2.106 40 E HA -0.141 4.209 4.350 -0.001 0.000 0.192 40 E C 2.090 178.657 176.600 -0.054 0.000 0.984 40 E CA 1.287 57.654 56.400 -0.055 0.000 0.806 40 E CB -0.069 29.595 29.700 -0.062 0.000 0.750 40 E HN 0.658 nan 8.360 nan 0.000 0.458 41 R N 0.151 120.563 120.500 -0.146 0.000 2.092 41 R HA -0.059 4.280 4.340 -0.001 0.000 0.231 41 R C 2.281 178.590 176.300 0.015 0.000 1.119 41 R CA 1.116 57.117 56.100 -0.165 0.000 0.970 41 R CB 0.109 30.154 30.300 -0.425 0.000 0.864 41 R HN -0.058 nan 8.270 nan 0.000 0.440 42 K N -0.776 119.610 120.400 -0.023 0.000 2.217 42 K HA 0.019 4.338 4.320 -0.001 0.000 0.202 42 K C 1.716 178.325 176.600 0.014 0.000 1.051 42 K CA 1.228 57.516 56.287 0.001 0.000 0.952 42 K CB 0.013 32.501 32.500 -0.020 0.000 0.736 42 K HN 0.272 nan 8.250 nan 0.000 0.453 43 G N 0.362 109.170 108.800 0.014 0.000 3.141 43 G HA2 0.124 4.083 3.960 -0.001 0.000 0.218 43 G HA3 0.124 4.083 3.960 -0.001 0.000 0.218 43 G C 1.386 176.308 174.900 0.037 0.000 1.170 43 G CA 0.502 45.613 45.100 0.018 0.000 0.769 43 G HN 0.244 nan 8.290 nan 0.000 0.546 44 A N 0.986 123.849 122.820 0.072 0.000 1.969 44 A HA 0.323 4.643 4.320 -0.001 0.000 0.218 44 A C 2.703 180.319 177.584 0.053 0.000 1.169 44 A CA 1.882 53.974 52.037 0.092 0.000 0.635 44 A CB -0.432 18.691 19.000 0.204 0.000 0.810 44 A HN 0.572 nan 8.150 nan 0.000 0.445 45 A N -0.064 122.779 122.820 0.037 0.000 1.877 45 A HA -0.144 4.175 4.320 -0.001 0.000 0.216 45 A C 1.954 179.547 177.584 0.015 0.000 1.186 45 A CA 2.042 54.083 52.037 0.007 0.000 0.620 45 A CB -0.505 18.487 19.000 -0.013 0.000 0.822 45 A HN 0.507 nan 8.150 nan 0.000 0.443 46 E N 0.110 120.320 120.200 0.016 0.000 2.204 46 E HA -0.199 4.150 4.350 -0.001 0.000 0.195 46 E C 1.893 178.510 176.600 0.027 0.000 0.990 46 E CA 1.604 58.014 56.400 0.017 0.000 0.821 46 E CB -0.200 29.507 29.700 0.011 0.000 0.750 46 E HN 0.722 nan 8.360 nan 0.000 0.477 47 E N -0.698 119.521 120.200 0.031 0.000 2.076 47 E HA -0.103 4.246 4.350 -0.001 0.000 0.190 47 E C 1.961 178.597 176.600 0.060 0.000 0.979 47 E CA 0.983 57.404 56.400 0.034 0.000 0.807 47 E CB 0.142 29.854 29.700 0.020 0.000 0.761 47 E HN 0.199 nan 8.360 nan 0.000 0.454 48 V N 1.682 121.645 119.914 0.083 0.000 2.343 48 V HA -0.250 3.869 4.120 -0.001 0.000 0.247 48 V C 2.506 178.686 176.094 0.144 0.000 1.051 48 V CA 1.809 64.201 62.300 0.153 0.000 1.036 48 V CB -0.441 31.496 31.823 0.189 0.000 0.654 48 V HN 0.252 nan 8.190 nan 0.000 0.451 49 K N 0.018 120.469 120.400 0.086 0.000 2.034 49 K HA -0.277 4.043 4.320 -0.001 0.000 0.214 49 K C 2.268 178.918 176.600 0.082 0.000 1.051 49 K CA 2.012 58.340 56.287 0.068 0.000 0.931 49 K CB -0.210 32.310 32.500 0.033 0.000 0.715 49 K HN 0.334 nan 8.250 nan 0.000 0.446 50 K N 0.384 120.826 120.400 0.070 0.000 2.280 50 K HA -0.153 4.167 4.320 -0.001 0.000 0.202 50 K C 2.009 178.672 176.600 0.106 0.000 1.047 50 K CA 0.709 57.036 56.287 0.067 0.000 0.942 50 K CB -0.038 32.487 32.500 0.043 0.000 0.739 50 K HN 0.077 nan 8.250 nan 0.000 0.457 51 L N 0.895 122.208 121.223 0.150 0.000 2.095 51 L HA -0.046 4.293 4.340 -0.001 0.000 0.204 51 L C 1.741 178.865 176.870 0.423 0.000 1.080 51 L CA 1.371 56.350 54.840 0.231 0.000 0.759 51 L CB -0.065 42.088 42.059 0.156 0.000 0.914 51 L HN 0.083 nan 8.230 nan 0.000 0.439 52 I N -0.538 120.255 120.570 0.373 0.000 2.286 52 I HA -0.260 3.910 4.170 -0.001 0.000 0.248 52 I C 2.204 178.421 176.117 0.166 0.000 1.115 52 I CA 1.220 62.697 61.300 0.294 0.000 1.392 52 I CB -0.403 37.697 38.000 0.166 0.000 1.065 52 I HN 0.333 nan 8.210 nan 0.000 0.418 53 E N 0.843 121.115 120.200 0.121 0.000 2.150 53 E HA -0.243 4.107 4.350 -0.001 0.000 0.193 53 E C 2.102 178.732 176.600 0.050 0.000 0.985 53 E CA 0.809 57.248 56.400 0.066 0.000 0.814 53 E CB -0.058 29.667 29.700 0.043 0.000 0.752 53 E HN 0.376 nan 8.360 nan 0.000 0.466 54 K N 0.484 120.919 120.400 0.058 0.000 2.217 54 K HA -0.118 4.201 4.320 -0.001 0.000 0.202 54 K C 0.522 177.028 176.600 -0.156 0.000 1.051 54 K CA 1.074 57.321 56.287 -0.067 0.000 0.952 54 K CB 0.094 32.523 32.500 -0.118 0.000 0.736 54 K HN 0.194 nan 8.250 nan 0.000 0.453 55 H N -0.285 118.842 119.070 0.096 0.000 2.472 55 H HA 0.208 4.764 4.556 -0.001 0.000 0.287 55 H C 0.656 175.982 175.328 -0.003 0.000 1.112 55 H CA -0.270 55.822 56.048 0.072 0.000 1.021 55 H CB 0.792 30.647 29.762 0.155 0.000 1.635 55 H HN 0.077 nan 8.280 nan 0.000 0.559 56 K N 0.291 120.731 120.400 0.067 0.000 2.089 56 K HA -0.172 4.148 4.320 -0.001 0.000 0.210 56 K C 0.400 177.016 176.600 0.027 0.000 1.048 56 K CA 1.654 57.957 56.287 0.027 0.000 0.926 56 K CB 0.160 32.670 32.500 0.017 0.000 0.714 56 K HN 0.337 nan 8.250 nan 0.000 0.448 57 D N -0.921 119.505 120.400 0.044 0.000 2.402 57 D HA 0.061 4.700 4.640 -0.001 0.000 0.216 57 D C 0.549 176.899 176.300 0.083 0.000 1.128 57 D CA 0.175 54.208 54.000 0.056 0.000 0.833 57 D CB 0.401 41.228 40.800 0.045 0.000 0.971 57 D HN 0.163 nan 8.370 nan 0.000 0.503 58 N N -0.449 118.305 118.700 0.089 0.000 2.672 58 N HA 0.049 4.788 4.740 -0.001 0.000 0.229 58 N C 0.624 176.144 175.510 0.017 0.000 1.043 58 N CA 0.450 53.563 53.050 0.105 0.000 0.932 58 N CB 1.349 39.960 38.487 0.206 0.000 1.500 58 N HN 0.074 nan 8.380 nan 0.000 0.445 59 V N -0.736 119.136 119.914 -0.071 0.000 3.102 59 V HA 0.663 4.783 4.120 -0.001 0.000 0.312 59 V C -0.815 175.125 176.094 -0.256 0.000 1.135 59 V CA -1.184 60.987 62.300 -0.215 0.000 1.022 59 V CB 2.441 34.042 31.823 -0.371 0.000 1.056 59 V HN -0.012 nan 8.190 nan 0.000 0.436 60 L N 2.842 123.906 121.223 -0.265 0.000 2.282 60 L HA 0.773 5.113 4.340 -0.001 0.000 0.288 60 L C -0.510 176.186 176.870 -0.291 0.000 1.033 60 L CA -0.014 54.684 54.840 -0.236 0.000 0.807 60 L CB 1.487 43.438 42.059 -0.180 0.000 1.209 60 L HN 0.680 nan 8.230 nan 0.000 0.423 61 V N 4.370 124.114 119.914 -0.282 0.000 2.435 61 V HA 0.542 4.662 4.120 -0.001 0.000 0.290 61 V C -0.701 175.282 176.094 -0.186 0.000 1.030 61 V CA -0.680 61.464 62.300 -0.260 0.000 0.881 61 V CB 1.605 33.257 31.823 -0.285 0.000 0.983 61 V HN 0.699 nan 8.190 nan 0.000 0.445 62 D N 3.562 123.841 120.400 -0.202 0.000 2.646 62 D HA 0.562 5.202 4.640 -0.001 0.000 0.245 62 D C -1.236 174.645 176.300 -0.698 0.000 1.099 62 D CA -0.386 53.350 54.000 -0.439 0.000 0.849 62 D CB 3.026 43.559 40.800 -0.445 0.000 1.448 62 D HN 0.259 nan 8.370 nan 0.000 0.489 63 L N 2.676 123.334 121.223 -0.942 0.000 2.365 63 L HA 0.482 4.822 4.340 -0.001 0.000 0.273 63 L C -1.693 174.531 176.870 -1.076 0.000 1.000 63 L CA -0.631 53.565 54.840 -1.074 0.000 0.819 63 L CB 1.206 42.719 42.059 -0.910 0.000 1.284 63 L HN 0.277 nan 8.230 nan 0.000 0.418 64 Y N 4.042 123.989 120.300 -0.588 0.000 2.536 64 Y HA 0.646 5.195 4.550 -0.001 0.000 0.347 64 Y C -0.702 175.073 175.900 -0.208 0.000 1.000 64 Y CA -1.039 56.795 58.100 -0.442 0.000 1.051 64 Y CB 1.893 39.885 38.460 -0.781 0.000 1.259 64 Y HN 0.471 nan 8.280 nan 0.000 0.468 65 L N 2.131 123.455 121.223 0.169 0.000 2.287 65 L HA 0.555 4.895 4.340 -0.001 0.000 0.287 65 L C 0.534 177.545 176.870 0.235 0.000 1.022 65 L CA 0.175 55.127 54.840 0.186 0.000 0.814 65 L CB 1.171 43.322 42.059 0.153 0.000 1.217 65 L HN 0.877 nan 8.230 nan 0.000 0.420 66 T N 0.525 115.228 114.554 0.249 0.000 2.975 66 T HA 0.195 4.545 4.350 -0.001 0.000 0.261 66 T C 0.913 175.703 174.700 0.151 0.000 0.984 66 T CA -0.294 61.939 62.100 0.221 0.000 0.911 66 T CB -0.181 68.846 68.868 0.265 0.000 1.127 66 T HN 0.521 nan 8.240 nan 0.000 0.514 67 R N 1.452 122.041 120.500 0.149 0.000 2.486 67 R HA 0.343 4.682 4.340 -0.001 0.000 0.303 67 R C 1.425 177.779 176.300 0.090 0.000 0.958 67 R CA 1.641 57.806 56.100 0.109 0.000 1.077 67 R CB -0.629 29.742 30.300 0.119 0.000 0.921 67 R HN 0.571 nan 8.270 nan 0.000 0.406 68 G N 3.252 112.091 108.800 0.065 0.000 2.195 68 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.246 68 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.246 68 G C 0.364 175.295 174.900 0.051 0.000 0.984 68 G CA 0.215 45.349 45.100 0.055 0.000 0.633 68 G HN 0.580 nan 8.290 nan 0.000 0.525 69 L N -0.449 120.808 121.223 0.058 0.000 2.920 69 L HA 0.436 4.775 4.340 -0.001 0.000 0.257 69 L C 0.066 176.951 176.870 0.024 0.000 1.150 69 L CA 0.099 54.966 54.840 0.045 0.000 0.959 69 L CB 0.592 42.693 42.059 0.069 0.000 1.321 69 L HN 0.039 nan 8.230 nan 0.000 0.555 70 E N -0.543 119.670 120.200 0.022 0.000 2.278 70 E HA 0.248 4.597 4.350 -0.001 0.000 0.272 70 E C 0.205 176.783 176.600 -0.037 0.000 0.890 70 E CA -0.118 56.278 56.400 -0.007 0.000 0.770 70 E CB 2.131 31.834 29.700 0.004 0.000 1.212 70 E HN -0.133 nan 8.360 nan 0.000 0.415 71 T N 1.348 115.870 114.554 -0.054 0.000 2.720 71 T HA -0.160 4.190 4.350 -0.001 0.000 0.268 71 T C 1.002 175.597 174.700 -0.175 0.000 1.037 71 T CA 1.581 63.630 62.100 -0.086 0.000 1.144 71 T CB -0.027 68.800 68.868 -0.068 0.000 0.864 71 T HN 0.394 nan 8.240 nan 0.000 0.444 72 N N 0.796 119.385 118.700 -0.186 0.000 2.214 72 N HA 0.204 4.944 4.740 -0.001 0.000 0.214 72 N C -0.526 174.784 175.510 -0.334 0.000 1.132 72 N CA -0.297 52.541 53.050 -0.354 0.000 0.856 72 N CB 0.630 38.995 38.487 -0.202 0.000 1.020 72 N HN 0.329 nan 8.380 nan 0.000 0.509 73 S N -1.726 113.866 115.700 -0.180 0.000 2.547 73 S HA 0.330 4.799 4.470 -0.001 0.000 0.270 73 S C -0.633 173.957 174.600 -0.016 0.000 1.150 73 S CA -0.858 57.282 58.200 -0.101 0.000 0.850 73 S CB 2.078 65.279 63.200 0.002 0.000 1.118 73 S HN -0.148 nan 8.310 nan 0.000 0.461 74 D N 0.059 120.468 120.400 0.015 0.000 2.380 74 D HA 0.300 4.940 4.640 -0.001 0.000 0.212 74 D C 0.263 176.750 176.300 0.311 0.000 1.021 74 D CA 1.047 55.138 54.000 0.151 0.000 0.884 74 D CB 0.304 41.224 40.800 0.199 0.000 1.001 74 D HN 0.605 nan 8.370 nan 0.000 0.506 75 F N -0.079 119.957 119.950 0.144 0.000 2.745 75 F HA 0.615 5.141 4.527 -0.001 0.000 0.316 75 F C -1.620 174.371 175.800 0.319 0.000 1.155 75 F CA -1.780 56.300 58.000 0.133 0.000 0.937 75 F CB 0.995 39.961 39.000 -0.056 0.000 1.361 75 F HN -0.203 nan 8.300 nan 0.000 0.472 76 F N -0.507 119.617 119.950 0.291 0.000 2.668 76 F HA 0.814 5.341 4.527 -0.001 0.000 0.309 76 F C -2.380 173.561 175.800 0.236 0.000 1.117 76 F CA -1.853 56.316 58.000 0.282 0.000 0.951 76 F CB 1.317 40.476 39.000 0.266 0.000 1.323 76 F HN 0.493 nan 8.300 nan 0.000 0.451 77 F N 1.895 122.063 119.950 0.364 0.000 2.458 77 F HA 0.656 5.182 4.527 -0.001 0.000 0.330 77 F C 0.097 175.978 175.800 0.135 0.000 1.082 77 F CA -0.646 57.410 58.000 0.093 0.000 0.995 77 F CB 1.892 40.919 39.000 0.045 0.000 1.170 77 F HN 0.643 nan 8.300 nan 0.000 0.478 78 R N 4.080 124.659 120.500 0.132 0.000 2.393 78 R HA 0.557 4.896 4.340 -0.001 0.000 0.315 78 R C -1.802 174.341 176.300 -0.261 0.000 0.952 78 R CA -0.527 55.404 56.100 -0.282 0.000 0.842 78 R CB 0.742 30.843 30.300 -0.331 0.000 1.163 78 R HN 0.510 nan 8.270 nan 0.000 0.450 79 I N 3.555 123.921 120.570 -0.339 0.000 2.404 79 I HA 0.328 4.497 4.170 -0.001 0.000 0.293 79 I C -0.712 175.249 176.117 -0.260 0.000 0.992 79 I CA -1.017 60.118 61.300 -0.274 0.000 1.149 79 I CB 1.661 39.534 38.000 -0.212 0.000 1.315 79 I HN 0.650 nan 8.210 nan 0.000 0.446 80 N N 4.118 122.687 118.700 -0.218 0.000 2.342 80 N HA 0.769 5.508 4.740 -0.001 0.000 0.293 80 N C -0.762 174.649 175.510 -0.165 0.000 1.026 80 N CA -0.360 52.605 53.050 -0.142 0.000 0.857 80 N CB 2.371 40.785 38.487 -0.121 0.000 1.256 80 N HN 0.777 nan 8.380 nan 0.000 0.484 81 A N 1.047 123.824 122.820 -0.072 0.000 2.515 81 A HA 0.460 4.780 4.320 -0.001 0.000 0.296 81 A C -0.827 176.764 177.584 0.012 0.000 1.094 81 A CA -0.505 51.490 52.037 -0.069 0.000 0.718 81 A CB 0.537 19.552 19.000 0.025 0.000 1.307 81 A HN 0.711 nan 8.150 nan 0.000 0.408 82 Y N -0.119 120.287 120.300 0.175 0.000 2.519 82 Y HA 0.152 4.702 4.550 -0.001 0.000 0.287 82 Y C 0.492 176.584 175.900 0.320 0.000 1.128 82 Y CA 0.956 59.185 58.100 0.216 0.000 1.282 82 Y CB 0.441 38.970 38.460 0.116 0.000 1.027 82 Y HN 0.630 nan 8.280 nan 0.000 0.551 83 D N -0.552 120.037 120.400 0.314 0.000 2.421 83 D HA 0.161 4.801 4.640 -0.001 0.000 0.254 83 D C 0.720 176.944 176.300 -0.125 0.000 1.238 83 D CA -0.267 53.793 54.000 0.099 0.000 0.919 83 D CB 0.880 41.736 40.800 0.094 0.000 1.152 83 D HN -0.041 nan 8.370 nan 0.000 0.552 84 L N 4.060 124.938 121.223 -0.575 0.000 2.085 84 L HA -0.227 4.112 4.340 -0.001 0.000 0.218 84 L C 2.027 178.763 176.870 -0.223 0.000 1.080 84 L CA 2.687 57.205 54.840 -0.537 0.000 0.776 84 L CB -0.426 41.163 42.059 -0.783 0.000 0.891 84 L HN 0.548 nan 8.230 nan 0.000 0.437 85 A N -1.100 121.621 122.820 -0.166 0.000 1.940 85 A HA -0.268 4.051 4.320 -0.001 0.000 0.219 85 A C 2.314 179.878 177.584 -0.033 0.000 1.176 85 A CA 2.117 54.107 52.037 -0.079 0.000 0.631 85 A CB -0.527 18.443 19.000 -0.051 0.000 0.814 85 A HN 0.565 nan 8.150 nan 0.000 0.446 86 K N -0.492 119.899 120.400 -0.014 0.000 2.217 86 K HA 0.050 4.369 4.320 -0.001 0.000 0.202 86 K C 2.235 178.840 176.600 0.009 0.000 1.051 86 K CA 0.848 57.151 56.287 0.027 0.000 0.952 86 K CB -0.236 32.299 32.500 0.059 0.000 0.736 86 K HN 0.454 nan 8.250 nan 0.000 0.453 87 A N 1.442 124.248 122.820 -0.023 0.000 1.898 87 A HA -0.221 4.099 4.320 -0.001 0.000 0.216 87 A C 2.155 179.742 177.584 0.005 0.000 1.181 87 A CA 1.271 53.297 52.037 -0.020 0.000 0.620 87 A CB -0.439 18.536 19.000 -0.040 0.000 0.819 87 A HN 0.321 nan 8.150 nan 0.000 0.442 88 Q N -0.569 119.218 119.800 -0.022 0.000 2.030 88 Q HA -0.182 4.158 4.340 -0.001 0.000 0.204 88 Q C 2.047 178.040 176.000 -0.012 0.000 0.986 88 Q CA 2.344 58.136 55.803 -0.017 0.000 0.843 88 Q CB -0.374 28.344 28.738 -0.032 0.000 0.904 88 Q HN 0.586 nan 8.270 nan 0.000 0.420 89 T N 0.801 115.352 114.554 -0.004 0.000 2.699 89 T HA -0.195 4.155 4.350 -0.001 0.000 0.268 89 T C 1.297 175.955 174.700 -0.070 0.000 1.036 89 T CA 1.504 63.603 62.100 -0.002 0.000 1.147 89 T CB -0.479 68.422 68.868 0.055 0.000 0.862 89 T HN 0.395 nan 8.240 nan 0.000 0.446 90 F N 1.370 121.165 119.950 -0.259 0.000 2.146 90 F HA -0.037 4.490 4.527 -0.001 0.000 0.298 90 F C 2.139 177.780 175.800 -0.266 0.000 1.096 90 F CA 1.100 58.818 58.000 -0.470 0.000 1.275 90 F CB -0.292 38.394 39.000 -0.523 0.000 1.008 90 F HN -0.025 nan 8.300 nan 0.000 0.480 91 M N 0.038 119.540 119.600 -0.163 0.000 2.132 91 M HA -0.126 4.354 4.480 -0.001 0.000 0.263 91 M C 2.363 178.613 176.300 -0.083 0.000 1.065 91 M CA 1.418 56.636 55.300 -0.136 0.000 1.122 91 M CB -1.342 31.274 32.600 0.027 0.000 1.365 91 M HN 0.155 nan 8.290 nan 0.000 0.411 92 R N 0.449 120.905 120.500 -0.074 0.000 2.083 92 R HA -0.163 4.177 4.340 -0.001 0.000 0.237 92 R C 2.011 178.249 176.300 -0.103 0.000 1.137 92 R CA 1.677 57.746 56.100 -0.051 0.000 0.951 92 R CB -0.052 30.225 30.300 -0.038 0.000 0.851 92 R HN 0.444 nan 8.270 nan 0.000 0.434 93 E N -0.920 119.172 120.200 -0.181 0.000 2.204 93 E HA -0.189 4.160 4.350 -0.001 0.000 0.194 93 E C 1.566 178.007 176.600 -0.265 0.000 0.989 93 E CA 0.828 57.112 56.400 -0.193 0.000 0.824 93 E CB -0.070 29.542 29.700 -0.146 0.000 0.756 93 E HN 0.310 nan 8.360 nan 0.000 0.477 94 F N 1.732 121.359 119.950 -0.538 0.000 2.186 94 F HA -0.080 4.447 4.527 -0.001 0.000 0.299 94 F C 1.856 177.503 175.800 -0.254 0.000 1.090 94 F CA 1.215 58.925 58.000 -0.483 0.000 1.307 94 F CB 0.146 38.735 39.000 -0.685 0.000 1.019 94 F HN -0.218 nan 8.300 nan 0.000 0.489 95 R N -0.506 119.824 120.500 -0.282 0.000 2.339 95 R HA 0.019 4.359 4.340 -0.001 0.000 0.199 95 R C 1.768 177.915 176.300 -0.255 0.000 1.018 95 R CA 0.837 56.780 56.100 -0.261 0.000 1.036 95 R CB -0.367 29.974 30.300 0.068 0.000 0.899 95 R HN 0.203 nan 8.270 nan 0.000 0.473 96 S N -0.280 115.269 115.700 -0.252 0.000 2.535 96 S HA 0.021 4.491 4.470 -0.001 0.000 0.214 96 S C 0.770 175.249 174.600 -0.201 0.000 0.980 96 S CA 0.058 58.154 58.200 -0.175 0.000 0.907 96 S CB 0.506 63.636 63.200 -0.115 0.000 0.790 96 S HN 0.195 nan 8.310 nan 0.000 0.510 97 T N 1.751 116.107 114.554 -0.329 0.000 2.802 97 T HA 0.065 4.414 4.350 -0.001 0.000 0.305 97 T C 1.534 176.093 174.700 -0.235 0.000 1.053 97 T CA 0.352 62.278 62.100 -0.290 0.000 1.058 97 T CB 0.768 69.380 68.868 -0.427 0.000 0.988 97 T HN 0.217 nan 8.240 nan 0.000 0.539 98 T N 2.558 117.047 114.554 -0.109 0.000 2.665 98 T HA -0.143 4.206 4.350 -0.001 0.000 0.268 98 T C 2.121 176.827 174.700 0.010 0.000 1.035 98 T CA 1.781 63.880 62.100 -0.002 0.000 1.151 98 T CB -0.386 68.532 68.868 0.084 0.000 0.862 98 T HN 0.543 nan 8.240 nan 0.000 0.438 99 V N 1.533 121.383 119.914 -0.107 0.000 2.343 99 V HA -0.085 4.035 4.120 -0.001 0.000 0.247 99 V C 2.906 178.801 176.094 -0.332 0.000 1.051 99 V CA 1.866 63.976 62.300 -0.318 0.000 1.036 99 V CB -1.632 29.985 31.823 -0.343 0.000 0.654 99 V HN 0.583 nan 8.190 nan 0.000 0.451 100 G N -0.114 108.331 108.800 -0.592 0.000 2.422 100 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.218 100 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.218 100 G C 1.588 176.358 174.900 -0.216 0.000 1.146 100 G CA 0.623 45.328 45.100 -0.658 0.000 0.769 100 G HN 0.501 nan 8.290 nan 0.000 0.547 101 K N 0.024 120.327 120.400 -0.162 0.000 2.519 101 K HA -0.014 4.306 4.320 -0.001 0.000 0.196 101 K C 0.871 177.494 176.600 0.039 0.000 1.041 101 K CA 0.758 57.023 56.287 -0.037 0.000 0.954 101 K CB -0.029 32.459 32.500 -0.021 0.000 0.774 101 K HN 0.306 nan 8.250 nan 0.000 0.480 102 N N -0.469 118.255 118.700 0.039 0.000 2.238 102 N HA 0.146 4.886 4.740 -0.001 0.000 0.235 102 N C -1.193 174.368 175.510 0.084 0.000 1.209 102 N CA -0.286 52.834 53.050 0.117 0.000 0.879 102 N CB 1.584 40.248 38.487 0.296 0.000 1.136 102 N HN 0.022 nan 8.380 nan 0.000 0.517 103 A N 0.099 122.989 122.820 0.118 0.000 2.486 103 A HA 0.528 4.847 4.320 -0.001 0.000 0.300 103 A C -1.600 176.168 177.584 0.306 0.000 1.048 103 A CA -0.801 51.365 52.037 0.215 0.000 0.696 103 A CB 1.436 20.606 19.000 0.283 0.000 1.278 103 A HN -0.026 nan 8.150 nan 0.000 0.405 104 D N 0.880 121.442 120.400 0.270 0.000 2.193 104 D HA 0.429 5.068 4.640 -0.001 0.000 0.249 104 D C -0.153 176.219 176.300 0.120 0.000 1.034 104 D CA -0.170 53.944 54.000 0.190 0.000 0.902 104 D CB 1.926 42.820 40.800 0.156 0.000 1.182 104 D HN 0.191 nan 8.370 nan 0.000 0.436 105 V N 2.234 122.055 119.914 -0.155 0.000 2.508 105 V HA 0.031 4.150 4.120 -0.001 0.000 0.281 105 V C 0.538 176.512 176.094 -0.200 0.000 1.041 105 V CA 0.214 62.261 62.300 -0.423 0.000 1.016 105 V CB 0.523 32.065 31.823 -0.468 0.000 0.984 105 V HN 0.515 nan 8.190 nan 0.000 0.478 106 F N 1.456 121.263 119.950 -0.238 0.000 2.727 106 F HA 0.376 4.903 4.527 -0.001 0.000 0.302 106 F C 1.146 176.874 175.800 -0.120 0.000 1.107 106 F CA 0.193 58.111 58.000 -0.136 0.000 1.277 106 F CB 0.817 39.759 39.000 -0.097 0.000 1.079 106 F HN 0.408 nan 8.300 nan 0.000 0.594 107 E N -0.379 119.822 120.200 0.001 0.000 2.352 107 E HA 0.358 4.707 4.350 -0.001 0.000 0.280 107 E C -1.255 175.320 176.600 -0.041 0.000 0.930 107 E CA -0.200 56.186 56.400 -0.024 0.000 0.765 107 E CB 2.526 32.222 29.700 -0.006 0.000 1.219 107 E HN -0.185 nan 8.360 nan 0.000 0.434 108 T N 2.267 116.805 114.554 -0.027 0.000 2.893 108 T HA 0.653 5.003 4.350 -0.001 0.000 0.293 108 T C -0.514 174.208 174.700 0.036 0.000 1.027 108 T CA -0.580 61.527 62.100 0.012 0.000 0.988 108 T CB 1.094 69.952 68.868 -0.017 0.000 1.043 108 T HN 0.235 nan 8.240 nan 0.000 0.461 109 L N 2.313 123.594 121.223 0.097 0.000 2.482 109 L HA 0.606 4.945 4.340 -0.001 0.000 0.269 109 L C -0.908 176.047 176.870 0.142 0.000 0.967 109 L CA -0.979 53.909 54.840 0.079 0.000 0.851 109 L CB 2.069 44.131 42.059 0.006 0.000 1.242 109 L HN 0.377 nan 8.230 nan 0.000 0.404 110 V N 2.036 122.009 119.914 0.099 0.000 2.483 110 V HA 0.927 5.047 4.120 -0.001 0.000 0.295 110 V C 0.417 176.600 176.094 0.148 0.000 1.035 110 V CA -0.202 62.173 62.300 0.125 0.000 0.896 110 V CB 1.610 33.491 31.823 0.096 0.000 0.986 110 V HN 0.884 nan 8.190 nan 0.000 0.447 111 G N 2.423 111.345 108.800 0.203 0.000 2.660 111 G HA2 0.631 4.591 3.960 -0.001 0.000 0.290 111 G HA3 0.631 4.591 3.960 -0.001 0.000 0.290 111 G C -2.020 173.080 174.900 0.333 0.000 1.432 111 G CA -0.503 44.748 45.100 0.252 0.000 0.807 111 G HN 0.668 nan 8.290 nan 0.000 0.485 112 V N -0.591 119.509 119.914 0.310 0.000 2.876 112 V HA 0.758 4.877 4.120 -0.001 0.000 0.312 112 V C 0.059 176.291 176.094 0.229 0.000 1.085 112 V CA -0.474 61.905 62.300 0.132 0.000 0.945 112 V CB 2.284 33.982 31.823 -0.208 0.000 1.017 112 V HN 0.882 nan 8.190 nan 0.000 0.428 113 T N 6.249 120.855 114.554 0.087 0.000 2.851 113 T HA 0.398 4.747 4.350 -0.001 0.000 0.298 113 T C -0.370 174.317 174.700 -0.022 0.000 0.977 113 T CA 0.056 62.163 62.100 0.013 0.000 1.126 113 T CB 0.197 69.012 68.868 -0.088 0.000 0.916 113 T HN 0.679 nan 8.240 nan 0.000 0.529 114 K N 3.209 123.600 120.400 -0.015 0.000 2.400 114 K HA 0.549 4.869 4.320 -0.001 0.000 0.246 114 K C -2.404 174.152 176.600 -0.074 0.000 0.995 114 K CA -1.996 54.207 56.287 -0.139 0.000 0.840 114 K CB 1.200 33.453 32.500 -0.412 0.000 1.293 114 K HN 0.338 nan 8.250 nan 0.000 0.445 115 P HA 0.105 nan 4.420 nan 0.000 0.272 115 P C -0.433 176.849 177.300 -0.030 0.000 1.240 115 P CA -0.339 62.739 63.100 -0.037 0.000 0.791 115 P CB 0.400 32.077 31.700 -0.038 0.000 0.978 116 L N 1.985 123.210 121.223 0.002 0.000 2.525 116 L HA -0.009 4.331 4.340 -0.001 0.000 0.278 116 L C 1.676 178.525 176.870 -0.035 0.000 1.218 116 L CA 0.293 55.146 54.840 0.021 0.000 0.878 116 L CB -0.212 41.876 42.059 0.049 0.000 1.127 116 L HN 0.357 nan 8.230 nan 0.000 0.492 117 N N 0.870 119.520 118.700 -0.083 0.000 2.414 117 N HA 0.006 4.746 4.740 -0.001 0.000 0.177 117 N C 0.806 176.095 175.510 -0.370 0.000 1.062 117 N CA 0.782 53.659 53.050 -0.287 0.000 0.890 117 N CB 0.435 38.629 38.487 -0.488 0.000 1.070 117 N HN 0.544 nan 8.380 nan 0.000 0.454 118 Y N 0.335 120.684 120.300 0.081 0.000 2.740 118 Y HA 0.356 4.906 4.550 -0.001 0.000 0.257 118 Y C 0.904 176.838 175.900 0.058 0.000 1.064 118 Y CA -0.147 57.994 58.100 0.067 0.000 1.351 118 Y CB 0.276 38.780 38.460 0.074 0.000 1.439 118 Y HN -0.176 nan 8.280 nan 0.000 0.488 119 I N 2.292 123.004 120.570 0.236 0.000 2.320 119 I HA 0.154 4.324 4.170 -0.001 0.000 0.283 119 I C 0.449 176.631 176.117 0.108 0.000 1.086 119 I CA -0.170 61.224 61.300 0.156 0.000 1.539 119 I CB -1.875 36.215 38.000 0.150 0.000 1.504 119 I HN 0.101 nan 8.210 nan 0.000 0.661 120 S N 1.179 116.933 115.700 0.090 0.000 2.722 120 S HA 0.405 4.875 4.470 -0.001 0.000 0.292 120 S C 1.121 175.752 174.600 0.051 0.000 1.135 120 S CA -0.673 57.563 58.200 0.060 0.000 1.003 120 S CB 2.506 65.731 63.200 0.041 0.000 1.067 120 S HN 0.367 nan 8.310 nan 0.000 0.546 121 K N 0.315 120.738 120.400 0.040 0.000 2.074 121 K HA -0.165 4.155 4.320 -0.001 0.000 0.209 121 K C 1.139 177.758 176.600 0.031 0.000 1.048 121 K CA 2.173 58.480 56.287 0.034 0.000 0.926 121 K CB -0.276 32.241 32.500 0.027 0.000 0.713 121 K HN 0.657 nan 8.250 nan 0.000 0.444 122 D N 0.026 120.444 120.400 0.029 0.000 2.103 122 D HA -0.104 4.535 4.640 -0.001 0.000 0.199 122 D C 1.759 178.078 176.300 0.032 0.000 0.978 122 D CA 1.186 55.201 54.000 0.026 0.000 0.829 122 D CB 0.097 40.909 40.800 0.020 0.000 0.981 122 D HN 0.241 nan 8.370 nan 0.000 0.464 123 K N 0.118 120.543 120.400 0.042 0.000 2.098 123 K HA 0.042 4.361 4.320 -0.001 0.000 0.203 123 K C 1.038 177.673 176.600 0.059 0.000 1.051 123 K CA 0.532 56.851 56.287 0.054 0.000 0.957 123 K CB 0.259 32.803 32.500 0.073 0.000 0.738 123 K HN -0.133 nan 8.250 nan 0.000 0.447 124 S N 0.956 116.694 115.700 0.064 0.000 2.235 124 S HA 0.216 4.686 4.470 -0.001 0.000 0.152 124 S C -2.186 172.445 174.600 0.053 0.000 1.649 124 S CA -1.540 56.697 58.200 0.062 0.000 1.277 124 S CB 0.586 63.835 63.200 0.082 0.000 1.299 124 S HN -0.083 nan 8.310 nan 0.000 0.388 125 P HA -0.072 nan 4.420 nan 0.000 0.215 125 P C 1.663 178.984 177.300 0.036 0.000 1.157 125 P CA 1.657 64.778 63.100 0.037 0.000 0.874 125 P CB -0.266 31.452 31.700 0.029 0.000 0.790 126 G N 0.097 108.918 108.800 0.034 0.000 2.404 126 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.215 126 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.215 126 G C 1.750 176.672 174.900 0.037 0.000 1.174 126 G CA 0.519 45.637 45.100 0.031 0.000 0.780 126 G HN 0.209 nan 8.290 nan 0.000 0.537 127 L N 0.681 121.931 121.223 0.044 0.000 2.046 127 L HA -0.097 4.242 4.340 -0.001 0.000 0.208 127 L C 2.735 179.641 176.870 0.060 0.000 1.077 127 L CA 1.167 56.039 54.840 0.053 0.000 0.747 127 L CB -0.415 41.682 42.059 0.063 0.000 0.896 127 L HN 0.301 nan 8.230 nan 0.000 0.432 128 N N 0.456 119.192 118.700 0.061 0.000 2.094 128 N HA -0.245 4.494 4.740 -0.001 0.000 0.191 128 N C 1.819 177.360 175.510 0.053 0.000 1.023 128 N CA 1.623 54.710 53.050 0.062 0.000 0.857 128 N CB 0.119 38.640 38.487 0.057 0.000 1.013 128 N HN 0.354 nan 8.380 nan 0.000 0.426 129 A N 0.506 123.353 122.820 0.044 0.000 1.902 129 A HA -0.000 4.319 4.320 -0.001 0.000 0.217 129 A C 2.393 180.000 177.584 0.039 0.000 1.181 129 A CA 1.858 53.917 52.037 0.038 0.000 0.623 129 A CB -1.349 17.670 19.000 0.031 0.000 0.818 129 A HN 0.488 nan 8.150 nan 0.000 0.443 130 G N -0.293 108.531 108.800 0.040 0.000 2.422 130 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.218 130 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.218 130 G C 1.513 176.444 174.900 0.051 0.000 1.146 130 G CA 1.227 46.351 45.100 0.040 0.000 0.769 130 G HN 0.474 nan 8.290 nan 0.000 0.547 131 L N 1.662 122.922 121.223 0.062 0.000 1.988 131 L HA -0.056 4.283 4.340 -0.001 0.000 0.207 131 L C 3.219 180.131 176.870 0.070 0.000 1.071 131 L CA 2.768 57.653 54.840 0.075 0.000 0.744 131 L CB -0.703 41.407 42.059 0.085 0.000 0.893 131 L HN 0.320 nan 8.230 nan 0.000 0.433 132 S N -1.308 114.428 115.700 0.061 0.000 2.382 132 S HA -0.120 4.350 4.470 -0.001 0.000 0.228 132 S C 1.501 176.132 174.600 0.051 0.000 1.027 132 S CA 0.800 59.033 58.200 0.055 0.000 0.991 132 S CB -1.142 62.086 63.200 0.047 0.000 0.823 132 S HN 0.608 nan 8.310 nan 0.000 0.469 133 S N 1.188 116.916 115.700 0.047 0.000 2.945 133 S HA 0.758 5.227 4.470 -0.001 0.000 0.227 133 S C -0.056 174.572 174.600 0.046 0.000 1.353 133 S CA -0.377 57.849 58.200 0.042 0.000 1.236 133 S CB -0.223 62.998 63.200 0.034 0.000 1.069 133 S HN 0.764 nan 8.310 nan 0.000 0.509 134 A N 0.792 123.646 122.820 0.058 0.000 2.423 134 A HA 0.889 5.208 4.320 -0.001 0.000 0.304 134 A C -0.292 177.341 177.584 0.081 0.000 1.104 134 A CA -0.798 51.277 52.037 0.064 0.000 0.757 134 A CB 2.003 21.046 19.000 0.073 0.000 1.313 134 A HN 0.428 nan 8.150 nan 0.000 0.423 135 T N 0.058 114.663 114.554 0.085 0.000 3.071 135 T HA 0.466 4.815 4.350 -0.001 0.000 0.311 135 T C -1.549 173.230 174.700 0.132 0.000 1.042 135 T CA -0.236 61.927 62.100 0.105 0.000 1.028 135 T CB 0.466 69.377 68.868 0.072 0.000 1.068 135 T HN 0.702 nan 8.240 nan 0.000 0.451 136 Y N 3.728 124.061 120.300 0.055 0.000 2.425 136 Y HA 0.544 5.093 4.550 -0.001 0.000 0.331 136 Y C 0.179 176.105 175.900 0.044 0.000 1.157 136 Y CA 0.560 58.695 58.100 0.059 0.000 1.372 136 Y CB 0.668 39.170 38.460 0.070 0.000 1.253 136 Y HN 0.561 nan 8.280 nan 0.000 0.536 137 S N 3.470 118.894 115.700 -0.460 0.000 2.513 137 S HA 0.851 5.321 4.470 -0.001 0.000 0.299 137 S C -0.393 173.877 174.600 -0.550 0.000 1.087 137 S CA 0.048 58.054 58.200 -0.323 0.000 1.012 137 S CB 1.397 64.490 63.200 -0.180 0.000 1.044 137 S HN 1.321 nan 8.310 nan 0.000 0.485 138 G N 3.254 111.931 108.800 -0.205 0.000 2.343 138 G HA2 0.136 4.096 3.960 -0.001 0.000 0.465 138 G HA3 0.136 4.096 3.960 -0.001 0.000 0.465 138 G C -3.444 171.518 174.900 0.103 0.000 1.282 138 G CA -1.088 43.940 45.100 -0.121 0.000 0.996 138 G HN 0.589 nan 8.290 nan 0.000 0.521 139 P HA 0.497 nan 4.420 nan 0.000 0.270 139 P C 0.425 177.841 177.300 0.194 0.000 1.223 139 P CA 0.473 63.648 63.100 0.125 0.000 0.785 139 P CB 0.418 32.164 31.700 0.077 0.000 0.923 140 A N 3.578 126.460 122.820 0.103 0.000 2.563 140 A HA 0.137 4.456 4.320 -0.001 0.000 0.256 140 A C -1.716 175.876 177.584 0.013 0.000 1.056 140 A CA -0.639 51.423 52.037 0.043 0.000 0.775 140 A CB -1.427 17.571 19.000 -0.004 0.000 0.973 140 A HN 0.408 nan 8.150 nan 0.000 0.516 141 P HA 0.049 nan 4.420 nan 0.000 0.262 141 P C 0.221 177.441 177.300 -0.133 0.000 1.199 141 P CA 0.223 63.304 63.100 -0.031 0.000 0.763 141 P CB 0.562 32.210 31.700 -0.086 0.000 0.790 142 R N 1.930 122.286 120.500 -0.241 0.000 2.246 142 R HA 0.071 4.410 4.340 -0.001 0.000 0.199 142 R C 0.056 175.997 176.300 -0.599 0.000 0.984 142 R CA 0.764 56.547 56.100 -0.528 0.000 1.015 142 R CB 0.045 29.837 30.300 -0.847 0.000 0.930 142 R HN 0.518 nan 8.270 nan 0.000 0.475 143 Y N -0.865 119.377 120.300 -0.097 0.000 2.376 143 Y HA 0.340 4.890 4.550 -0.001 0.000 0.340 143 Y C -0.208 175.576 175.900 -0.192 0.000 0.965 143 Y CA -1.094 56.929 58.100 -0.129 0.000 1.078 143 Y CB 1.761 40.138 38.460 -0.139 0.000 1.193 143 Y HN -0.341 nan 8.280 nan 0.000 0.452 144 V N 5.487 125.370 119.914 -0.052 0.000 2.612 144 V HA 0.629 4.749 4.120 -0.001 0.000 0.301 144 V C -0.819 175.145 176.094 -0.217 0.000 1.046 144 V CA -0.666 61.491 62.300 -0.237 0.000 0.946 144 V CB 1.021 32.593 31.823 -0.417 0.000 1.003 144 V HN 0.611 nan 8.190 nan 0.000 0.459 145 I N 6.308 126.687 120.570 -0.318 0.000 2.582 145 I HA 0.538 4.708 4.170 -0.001 0.000 0.292 145 I C -0.790 175.240 176.117 -0.145 0.000 1.066 145 I CA -0.706 60.453 61.300 -0.234 0.000 1.053 145 I CB 1.686 39.464 38.000 -0.369 0.000 1.241 145 I HN 0.263 nan 8.210 nan 0.000 0.421 146 V N 6.624 126.450 119.914 -0.147 0.000 2.531 146 V HA 0.544 4.664 4.120 -0.001 0.000 0.301 146 V C -0.247 175.747 176.094 -0.166 0.000 1.034 146 V CA -0.392 61.799 62.300 -0.180 0.000 0.865 146 V CB 2.629 34.273 31.823 -0.298 0.000 0.995 146 V HN 0.522 nan 8.190 nan 0.000 0.424 147 I N 7.008 127.512 120.570 -0.110 0.000 2.476 147 I HA 0.376 4.545 4.170 -0.001 0.000 0.281 147 I C -2.590 173.470 176.117 -0.095 0.000 1.040 147 I CA -1.798 59.443 61.300 -0.099 0.000 1.094 147 I CB 2.909 40.876 38.000 -0.056 0.000 1.219 147 I HN 0.411 nan 8.210 nan 0.000 0.450 148 P HA 0.221 nan 4.420 nan 0.000 0.279 148 P C -0.779 176.539 177.300 0.031 0.000 1.239 148 P CA -0.202 62.871 63.100 -0.045 0.000 0.789 148 P CB 1.762 33.428 31.700 -0.057 0.000 0.933 149 V N 3.499 123.489 119.914 0.127 0.000 2.588 149 V HA 0.479 4.598 4.120 -0.001 0.000 0.304 149 V C 0.148 176.394 176.094 0.253 0.000 1.042 149 V CA -0.559 61.865 62.300 0.206 0.000 0.877 149 V CB 1.816 33.796 31.823 0.262 0.000 0.996 149 V HN 0.510 nan 8.190 nan 0.000 0.425 150 K N 3.482 124.008 120.400 0.209 0.000 2.378 150 K HA 0.648 4.968 4.320 -0.001 0.000 0.252 150 K C -0.950 175.815 176.600 0.276 0.000 0.931 150 K CA -0.702 55.715 56.287 0.216 0.000 0.794 150 K CB 1.897 34.488 32.500 0.151 0.000 1.181 150 K HN 0.653 nan 8.250 nan 0.000 0.425 151 K N 2.137 122.728 120.400 0.319 0.000 2.203 151 K HA 0.241 4.561 4.320 -0.001 0.000 0.251 151 K C -0.323 176.470 176.600 0.321 0.000 0.944 151 K CA -1.145 55.263 56.287 0.202 0.000 0.829 151 K CB 1.160 33.506 32.500 -0.257 0.000 1.125 151 K HN 0.762 nan 8.250 nan 0.000 0.430 152 N N 0.548 119.413 118.700 0.276 0.000 2.317 152 N HA 0.039 4.779 4.740 -0.001 0.000 0.245 152 N C 0.743 176.489 175.510 0.393 0.000 1.294 152 N CA 0.127 53.362 53.050 0.308 0.000 0.924 152 N CB 0.263 38.900 38.487 0.250 0.000 1.186 152 N HN 0.540 nan 8.380 nan 0.000 0.495 153 A N -0.364 122.655 122.820 0.332 0.000 1.940 153 A HA -0.190 4.130 4.320 -0.001 0.000 0.219 153 A C 1.904 179.636 177.584 0.247 0.000 1.176 153 A CA 1.280 53.509 52.037 0.320 0.000 0.631 153 A CB -0.786 18.333 19.000 0.198 0.000 0.814 153 A HN 0.756 nan 8.150 nan 0.000 0.446 154 E N -0.829 119.492 120.200 0.202 0.000 2.070 154 E HA -0.227 4.123 4.350 -0.001 0.000 0.197 154 E C 1.837 178.400 176.600 -0.061 0.000 1.004 154 E CA 1.241 57.719 56.400 0.129 0.000 0.805 154 E CB -0.451 29.407 29.700 0.262 0.000 0.744 154 E HN 0.907 nan 8.360 nan 0.000 0.451 155 W N 0.323 121.402 121.300 -0.367 0.000 2.333 155 W HA -0.228 4.432 4.660 -0.001 0.000 0.316 155 W C 1.595 177.830 176.519 -0.474 0.000 1.215 155 W CA 1.258 58.141 57.345 -0.771 0.000 1.278 155 W CB -0.836 28.111 29.460 -0.856 0.000 1.154 155 W HN 0.126 nan 8.180 nan 0.000 0.486 156 W N 0.695 122.000 121.300 0.009 0.000 2.465 156 W HA -0.126 4.534 4.660 -0.000 0.000 0.268 156 W C 1.972 178.411 176.519 -0.133 0.000 1.242 156 W CA 1.050 58.375 57.345 -0.033 0.000 1.248 156 W CB -0.878 28.657 29.460 0.124 0.000 1.118 156 W HN -0.084 nan 8.180 nan 0.000 0.587 157 N N -0.315 118.419 118.700 0.057 0.000 2.463 157 N HA 0.014 4.753 4.740 -0.001 0.000 0.181 157 N C 0.675 176.112 175.510 -0.122 0.000 1.078 157 N CA 0.465 53.510 53.050 -0.009 0.000 0.902 157 N CB -0.133 38.367 38.487 0.021 0.000 0.970 157 N HN -0.037 nan 8.380 nan 0.000 0.451 158 M N 0.683 120.111 119.600 -0.287 0.000 2.250 158 M HA 0.011 4.491 4.480 -0.001 0.000 0.325 158 M C 0.755 176.888 176.300 -0.279 0.000 1.084 158 M CA -0.027 55.059 55.300 -0.356 0.000 1.161 158 M CB 0.449 32.657 32.600 -0.654 0.000 1.481 158 M HN 0.126 nan 8.290 nan 0.000 0.449 159 S N 1.868 117.445 115.700 -0.206 0.000 2.584 159 S HA 0.169 4.639 4.470 -0.001 0.000 0.270 159 S C -2.050 172.467 174.600 -0.137 0.000 1.346 159 S CA -1.197 56.926 58.200 -0.129 0.000 1.018 159 S CB 0.472 63.619 63.200 -0.088 0.000 0.899 159 S HN 0.439 nan 8.310 nan 0.000 0.542 160 P HA -0.162 nan 4.420 nan 0.000 0.218 160 P C 1.109 178.415 177.300 0.009 0.000 1.154 160 P CA 1.577 64.688 63.100 0.019 0.000 0.872 160 P CB -0.010 31.707 31.700 0.028 0.000 0.790 161 E N -0.354 119.830 120.200 -0.028 0.000 2.051 161 E HA -0.183 4.167 4.350 -0.001 0.000 0.192 161 E C 1.956 178.509 176.600 -0.078 0.000 0.991 161 E CA 1.340 57.721 56.400 -0.031 0.000 0.799 161 E CB -0.782 28.901 29.700 -0.029 0.000 0.748 161 E HN 0.452 nan 8.360 nan 0.000 0.449 162 E N 0.272 120.391 120.200 -0.136 0.000 2.107 162 E HA -0.072 4.277 4.350 -0.001 0.000 0.191 162 E C 2.130 178.555 176.600 -0.292 0.000 0.982 162 E CA 0.603 56.893 56.400 -0.184 0.000 0.809 162 E CB -0.065 29.513 29.700 -0.203 0.000 0.756 162 E HN 0.140 nan 8.360 nan 0.000 0.459 163 R N 0.560 120.810 120.500 -0.416 0.000 2.066 163 R HA -0.112 4.228 4.340 -0.001 0.000 0.232 163 R C 2.531 178.551 176.300 -0.467 0.000 1.131 163 R CA 0.931 56.637 56.100 -0.657 0.000 0.955 163 R CB -0.578 29.276 30.300 -0.743 0.000 0.851 163 R HN 0.119 nan 8.270 nan 0.000 0.432 164 L N 2.131 123.207 121.223 -0.245 0.000 2.021 164 L HA -0.268 4.071 4.340 -0.001 0.000 0.215 164 L C 2.321 179.117 176.870 -0.124 0.000 1.074 164 L CA 1.977 56.734 54.840 -0.138 0.000 0.760 164 L CB -0.539 41.586 42.059 0.110 0.000 0.889 164 L HN 0.068 nan 8.230 nan 0.000 0.433 165 K N -1.028 119.319 120.400 -0.088 0.000 2.074 165 K HA -0.229 4.090 4.320 -0.001 0.000 0.209 165 K C 1.903 178.482 176.600 -0.034 0.000 1.048 165 K CA 1.764 58.023 56.287 -0.046 0.000 0.926 165 K CB -0.118 32.359 32.500 -0.040 0.000 0.713 165 K HN 0.392 nan 8.250 nan 0.000 0.444 166 E N 0.206 120.377 120.200 -0.048 0.000 2.107 166 E HA -0.121 4.229 4.350 -0.001 0.000 0.191 166 E C 1.979 178.601 176.600 0.037 0.000 0.982 166 E CA 0.910 57.340 56.400 0.049 0.000 0.809 166 E CB -0.095 29.729 29.700 0.205 0.000 0.756 166 E HN 0.366 nan 8.360 nan 0.000 0.459 167 M N 0.421 119.971 119.600 -0.083 0.000 2.200 167 M HA -0.039 4.441 4.480 -0.001 0.000 0.265 167 M C 1.827 178.150 176.300 0.037 0.000 1.066 167 M CA 1.071 56.307 55.300 -0.106 0.000 1.127 167 M CB -0.797 31.575 32.600 -0.381 0.000 1.379 167 M HN 0.105 nan 8.290 nan 0.000 0.420 168 E N -0.290 119.921 120.200 0.019 0.000 2.160 168 E HA -0.140 4.210 4.350 -0.001 0.000 0.195 168 E C 2.110 178.748 176.600 0.064 0.000 0.991 168 E CA 1.035 57.468 56.400 0.054 0.000 0.810 168 E CB -0.036 29.686 29.700 0.036 0.000 0.742 168 E HN 0.237 nan 8.360 nan 0.000 0.466 169 V N 0.521 120.471 119.914 0.060 0.000 2.427 169 V HA -0.251 3.868 4.120 -0.001 0.000 0.248 169 V C 2.202 178.343 176.094 0.080 0.000 1.051 169 V CA 2.147 64.481 62.300 0.057 0.000 1.048 169 V CB -0.503 31.347 31.823 0.045 0.000 0.666 169 V HN 0.353 nan 8.190 nan 0.000 0.456 170 H N 0.541 119.610 119.070 -0.001 0.000 2.352 170 H HA -0.176 4.380 4.556 -0.001 0.000 0.299 170 H C 2.248 177.590 175.328 0.024 0.000 1.097 170 H CA 2.342 58.391 56.048 0.002 0.000 1.311 170 H CB -0.093 29.659 29.762 -0.017 0.000 1.377 170 H HN 0.382 nan 8.280 nan 0.000 0.504 171 T N -0.691 113.961 114.554 0.164 0.000 2.951 171 T HA -0.098 4.252 4.350 -0.001 0.000 0.268 171 T C 1.860 176.590 174.700 0.051 0.000 1.073 171 T CA 1.323 63.493 62.100 0.117 0.000 1.134 171 T CB -0.278 68.680 68.868 0.149 0.000 0.884 171 T HN 0.452 nan 8.240 nan 0.000 0.479 172 T N 2.553 117.131 114.554 0.040 0.000 2.674 172 T HA -0.065 4.285 4.350 -0.001 0.000 0.265 172 T C -0.400 174.310 174.700 0.018 0.000 1.039 172 T CA 1.211 63.327 62.100 0.027 0.000 1.150 172 T CB -1.047 67.834 68.868 0.022 0.000 0.864 172 T HN 0.410 nan 8.240 nan 0.000 0.427 173 P HA 0.174 nan 4.420 nan 0.000 0.261 173 P C 0.951 178.310 177.300 0.099 0.000 1.268 173 P CA 0.687 63.807 63.100 0.034 0.000 0.833 173 P CB -0.143 31.572 31.700 0.026 0.000 1.231 174 T N -4.038 110.552 114.554 0.061 0.000 3.015 174 T HA 0.166 4.515 4.350 -0.001 0.000 0.250 174 T C 1.829 176.617 174.700 0.147 0.000 1.057 174 T CA -0.061 62.111 62.100 0.120 0.000 1.066 174 T CB -0.857 67.963 68.868 -0.080 0.000 0.959 174 T HN -0.068 nan 8.240 nan 0.000 0.488 175 L N 1.271 122.543 121.223 0.082 0.000 2.043 175 L HA -0.088 4.252 4.340 -0.001 0.000 0.212 175 L C 3.237 180.135 176.870 0.045 0.000 1.075 175 L CA 1.627 56.510 54.840 0.071 0.000 0.752 175 L CB -0.757 41.330 42.059 0.047 0.000 0.891 175 L HN 0.428 nan 8.230 nan 0.000 0.432 176 A N -1.109 121.698 122.820 -0.022 0.000 2.076 176 A HA -0.226 4.093 4.320 -0.001 0.000 0.220 176 A C 1.776 179.243 177.584 -0.195 0.000 1.160 176 A CA 1.295 53.245 52.037 -0.145 0.000 0.653 176 A CB -0.717 18.126 19.000 -0.262 0.000 0.801 176 A HN 0.461 nan 8.150 nan 0.000 0.455 177 Y N -0.447 119.848 120.300 -0.008 0.000 2.529 177 Y HA 0.177 4.727 4.550 -0.001 0.000 0.290 177 Y C 1.681 177.615 175.900 0.056 0.000 1.177 177 Y CA 0.219 58.321 58.100 0.004 0.000 1.305 177 Y CB -0.174 38.267 38.460 -0.031 0.000 1.047 177 Y HN 0.204 nan 8.280 nan 0.000 0.522 178 L N -0.458 120.866 121.223 0.169 0.000 2.465 178 L HA -0.102 4.238 4.340 -0.001 0.000 0.224 178 L C 2.085 179.037 176.870 0.137 0.000 1.145 178 L CA 0.527 55.476 54.840 0.182 0.000 0.834 178 L CB -0.371 41.778 42.059 0.151 0.000 0.944 178 L HN 0.233 nan 8.230 nan 0.000 0.451 179 V N -4.254 115.675 119.914 0.024 0.000 3.217 179 V HA -0.003 4.117 4.120 -0.001 0.000 0.264 179 V C 1.645 177.571 176.094 -0.280 0.000 1.135 179 V CA 1.389 63.620 62.300 -0.114 0.000 1.142 179 V CB -0.375 31.372 31.823 -0.128 0.000 0.754 179 V HN 0.362 nan 8.190 nan 0.000 0.484 180 N N -0.353 118.333 118.700 -0.024 0.000 2.460 180 N HA 0.266 5.006 4.740 -0.001 0.000 0.193 180 N C 0.018 175.740 175.510 0.355 0.000 1.080 180 N CA 0.653 53.743 53.050 0.066 0.000 0.869 180 N CB 1.319 39.921 38.487 0.193 0.000 1.201 180 N HN 0.414 nan 8.380 nan 0.000 0.457 181 V N 0.946 121.118 119.914 0.430 0.000 2.760 181 V HA 0.404 4.523 4.120 -0.001 0.000 0.309 181 V C -0.675 175.670 176.094 0.418 0.000 1.077 181 V CA -0.915 61.642 62.300 0.429 0.000 0.910 181 V CB 2.567 34.614 31.823 0.372 0.000 1.008 181 V HN -0.093 nan 8.190 nan 0.000 0.424 182 K N 3.735 124.322 120.400 0.310 0.000 2.164 182 K HA 0.777 5.096 4.320 -0.001 0.000 0.258 182 K C -0.546 176.221 176.600 0.277 0.000 0.951 182 K CA -0.801 55.619 56.287 0.221 0.000 0.844 182 K CB 2.064 34.590 32.500 0.042 0.000 1.099 182 K HN 0.803 nan 8.250 nan 0.000 0.435 183 R N 1.138 121.781 120.500 0.238 0.000 2.744 183 R HA 0.545 4.884 4.340 -0.001 0.000 0.279 183 R C -1.236 175.102 176.300 0.064 0.000 0.977 183 R CA -1.160 55.030 56.100 0.151 0.000 0.906 183 R CB 1.913 32.393 30.300 0.300 0.000 1.197 183 R HN 0.355 nan 8.270 nan 0.000 0.463 184 K N 2.211 122.587 120.400 -0.040 0.000 2.501 184 K HA 0.406 4.725 4.320 -0.001 0.000 0.252 184 K C -1.893 174.644 176.600 -0.105 0.000 0.934 184 K CA -0.991 55.279 56.287 -0.029 0.000 0.797 184 K CB 2.093 34.610 32.500 0.027 0.000 1.270 184 K HN 0.521 nan 8.250 nan 0.000 0.431 185 L N 4.333 125.454 121.223 -0.171 0.000 2.333 185 L HA 0.511 4.851 4.340 -0.001 0.000 0.280 185 L C -1.859 174.892 176.870 -0.197 0.000 1.004 185 L CA -0.184 54.584 54.840 -0.119 0.000 0.820 185 L CB 0.867 42.881 42.059 -0.076 0.000 1.247 185 L HN 0.585 nan 8.230 nan 0.000 0.416 186 Y N 2.697 123.013 120.300 0.028 0.000 2.549 186 Y HA 0.598 5.148 4.550 -0.001 0.000 0.339 186 Y C -0.467 175.443 175.900 0.017 0.000 1.053 186 Y CA -0.576 57.589 58.100 0.109 0.000 1.105 186 Y CB 1.679 40.230 38.460 0.152 0.000 1.258 186 Y HN 0.565 nan 8.280 nan 0.000 0.478 187 H N -0.773 118.483 119.070 0.310 0.000 2.469 187 H HA 0.484 5.040 4.556 -0.001 0.000 0.342 187 H C -0.226 175.170 175.328 0.114 0.000 1.115 187 H CA -0.485 55.692 56.048 0.215 0.000 1.204 187 H CB 1.982 31.848 29.762 0.174 0.000 1.492 187 H HN 0.632 nan 8.280 nan 0.000 0.499 188 S N 0.193 115.944 115.700 0.084 0.000 2.653 188 S HA 0.034 4.503 4.470 -0.001 0.000 0.259 188 S C 0.096 174.680 174.600 -0.027 0.000 1.076 188 S CA -0.228 57.995 58.200 0.039 0.000 1.051 188 S CB 0.512 63.723 63.200 0.018 0.000 0.994 188 S HN 0.670 nan 8.310 nan 0.000 0.552 189 T N 2.478 116.963 114.554 -0.115 0.000 2.819 189 T HA 0.327 4.676 4.350 -0.001 0.000 0.282 189 T C 1.457 176.099 174.700 -0.097 0.000 1.013 189 T CA 1.239 63.248 62.100 -0.152 0.000 1.159 189 T CB 0.048 68.746 68.868 -0.284 0.000 1.007 189 T HN 0.643 nan 8.240 nan 0.000 0.514 190 G N 2.294 111.046 108.800 -0.080 0.000 2.347 190 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.247 190 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.247 190 G C 0.810 175.702 174.900 -0.013 0.000 1.037 190 G CA 0.464 45.535 45.100 -0.048 0.000 0.622 190 G HN 0.647 nan 8.290 nan 0.000 0.521 191 L N -0.744 120.483 121.223 0.006 0.000 2.316 191 L HA 0.463 4.802 4.340 -0.001 0.000 0.207 191 L C 1.065 177.950 176.870 0.025 0.000 1.070 191 L CA 0.894 55.755 54.840 0.036 0.000 0.820 191 L CB 0.101 42.214 42.059 0.090 0.000 0.992 191 L HN 0.248 nan 8.230 nan 0.000 0.466 192 D N -2.020 118.388 120.400 0.013 0.000 2.752 192 D HA 0.166 4.806 4.640 -0.001 0.000 0.313 192 D C -0.971 175.325 176.300 -0.008 0.000 1.225 192 D CA -0.561 53.443 54.000 0.006 0.000 0.976 192 D CB 1.376 42.187 40.800 0.018 0.000 1.443 192 D HN -0.165 nan 8.370 nan 0.000 0.515 193 D N 0.515 120.911 120.400 -0.006 0.000 3.008 193 D HA 0.159 4.798 4.640 -0.001 0.000 0.242 193 D C -0.439 175.861 176.300 -0.000 0.000 1.222 193 D CA 0.576 54.573 54.000 -0.004 0.000 0.883 193 D CB 0.154 40.953 40.800 -0.001 0.000 1.110 193 D HN 0.038 nan 8.370 nan 0.000 0.455 194 T N -0.910 113.637 114.554 -0.012 0.000 2.853 194 T HA 0.087 4.437 4.350 -0.001 0.000 0.311 194 T C 0.186 174.839 174.700 -0.078 0.000 1.307 194 T CA -0.619 61.473 62.100 -0.013 0.000 1.019 194 T CB 2.005 70.871 68.868 -0.003 0.000 1.264 194 T HN -0.244 nan 8.240 nan 0.000 0.497 195 D N 0.744 121.064 120.400 -0.133 0.000 2.162 195 D HA 0.212 4.851 4.640 -0.001 0.000 0.203 195 D C 0.057 175.820 176.300 -0.895 0.000 0.967 195 D CA 1.343 55.053 54.000 -0.483 0.000 0.840 195 D CB 0.225 40.774 40.800 -0.418 0.000 0.972 195 D HN 0.394 nan 8.370 nan 0.000 0.482 196 F N -0.868 119.126 119.950 0.072 0.000 2.643 196 F HA 0.480 5.007 4.527 -0.001 0.000 0.314 196 F C -0.531 175.252 175.800 -0.028 0.000 1.096 196 F CA -1.050 56.947 58.000 -0.006 0.000 0.953 196 F CB 1.512 40.488 39.000 -0.040 0.000 1.345 196 F HN -0.416 nan 8.300 nan 0.000 0.468 197 I N 1.061 121.731 120.570 0.167 0.000 2.436 197 I HA 0.486 4.655 4.170 -0.001 0.000 0.289 197 I C -0.631 175.495 176.117 0.015 0.000 1.010 197 I CA -0.478 60.810 61.300 -0.019 0.000 1.098 197 I CB 2.247 40.125 38.000 -0.203 0.000 1.266 197 I HN 0.657 nan 8.210 nan 0.000 0.434 198 T N 2.307 116.815 114.554 -0.077 0.000 2.855 198 T HA 0.583 4.933 4.350 -0.001 0.000 0.281 198 T C -1.042 173.455 174.700 -0.339 0.000 1.007 198 T CA -0.770 61.230 62.100 -0.166 0.000 1.009 198 T CB 1.634 70.480 68.868 -0.037 0.000 0.983 198 T HN 0.427 nan 8.240 nan 0.000 0.455 199 Y N 2.645 122.514 120.300 -0.718 0.000 2.346 199 Y HA 0.653 5.202 4.550 -0.001 0.000 0.332 199 Y C -2.204 173.231 175.900 -0.775 0.000 0.985 199 Y CA -1.851 55.966 58.100 -0.471 0.000 1.112 199 Y CB 1.193 39.673 38.460 0.033 0.000 1.170 199 Y HN 0.716 nan 8.280 nan 0.000 0.447 200 F N 3.468 123.030 119.950 -0.645 0.000 2.551 200 F HA 0.561 5.087 4.527 -0.001 0.000 0.316 200 F C -0.559 174.861 175.800 -0.634 0.000 1.089 200 F CA -0.971 56.750 58.000 -0.466 0.000 0.915 200 F CB 2.141 41.002 39.000 -0.231 0.000 1.186 200 F HN 0.392 nan 8.300 nan 0.000 0.456 201 E N 0.775 120.879 120.200 -0.160 0.000 2.222 201 E HA 0.632 4.982 4.350 -0.001 0.000 0.267 201 E C -0.949 175.639 176.600 -0.019 0.000 0.884 201 E CA -0.867 55.445 56.400 -0.145 0.000 0.764 201 E CB 2.730 32.371 29.700 -0.099 0.000 1.169 201 E HN 0.560 nan 8.360 nan 0.000 0.413 202 T N 0.622 115.176 114.554 -0.000 0.000 2.840 202 T HA 0.142 4.492 4.350 -0.001 0.000 0.317 202 T C -0.794 174.015 174.700 0.182 0.000 1.401 202 T CA -0.448 61.733 62.100 0.135 0.000 1.028 202 T CB 1.751 70.683 68.868 0.106 0.000 1.317 202 T HN 0.428 nan 8.240 nan 0.000 0.495 203 D N 0.605 121.147 120.400 0.236 0.000 2.380 203 D HA 0.177 4.816 4.640 -0.001 0.000 0.212 203 D C -0.045 176.418 176.300 0.271 0.000 1.021 203 D CA 0.174 54.317 54.000 0.238 0.000 0.884 203 D CB 0.428 41.328 40.800 0.167 0.000 1.001 203 D HN 0.425 nan 8.370 nan 0.000 0.506 204 D N 0.606 121.123 120.400 0.195 0.000 2.485 204 D HA 0.111 4.750 4.640 -0.001 0.000 0.221 204 D C 1.258 177.616 176.300 0.097 0.000 1.112 204 D CA -0.185 53.897 54.000 0.137 0.000 0.911 204 D CB 0.512 41.385 40.800 0.121 0.000 1.019 204 D HN 0.141 nan 8.370 nan 0.000 0.516 205 L N 1.752 122.980 121.223 0.009 0.000 2.156 205 L HA -0.110 4.230 4.340 -0.001 0.000 0.208 205 L C 2.188 179.059 176.870 0.001 0.000 1.095 205 L CA 0.826 55.630 54.840 -0.061 0.000 0.770 205 L CB -0.288 41.608 42.059 -0.271 0.000 0.914 205 L HN 0.317 nan 8.230 nan 0.000 0.439 206 T N 0.231 114.786 114.554 0.002 0.000 2.720 206 T HA -0.239 4.111 4.350 -0.001 0.000 0.268 206 T C 2.050 176.769 174.700 0.032 0.000 1.037 206 T CA 1.481 63.586 62.100 0.009 0.000 1.144 206 T CB -0.273 68.603 68.868 0.014 0.000 0.864 206 T HN 0.467 nan 8.240 nan 0.000 0.444 207 A N 0.785 123.653 122.820 0.081 0.000 1.908 207 A HA -0.048 4.272 4.320 -0.001 0.000 0.218 207 A C 2.027 179.607 177.584 -0.006 0.000 1.181 207 A CA 1.392 53.513 52.037 0.140 0.000 0.627 207 A CB -0.959 18.177 19.000 0.227 0.000 0.818 207 A HN 0.494 nan 8.150 nan 0.000 0.445 208 F N 1.165 121.026 119.950 -0.148 0.000 2.259 208 F HA -0.118 4.408 4.527 -0.000 0.000 0.298 208 F C 2.109 177.720 175.800 -0.315 0.000 1.088 208 F CA 1.519 59.352 58.000 -0.279 0.000 1.358 208 F CB -0.253 38.602 39.000 -0.240 0.000 1.040 208 F HN 0.417 nan 8.300 nan 0.000 0.505 209 N N 0.278 118.909 118.700 -0.115 0.000 2.043 209 N HA -0.251 4.489 4.740 -0.001 0.000 0.193 209 N C 1.556 176.917 175.510 -0.247 0.000 1.037 209 N CA 1.594 54.544 53.050 -0.167 0.000 0.851 209 N CB -0.322 38.118 38.487 -0.078 0.000 1.027 209 N HN 0.270 nan 8.380 nan 0.000 0.422 210 N N 1.350 119.933 118.700 -0.195 0.000 2.149 210 N HA -0.172 4.567 4.740 -0.001 0.000 0.188 210 N C 1.885 177.160 175.510 -0.392 0.000 1.019 210 N CA 0.685 53.632 53.050 -0.172 0.000 0.857 210 N CB -0.572 37.929 38.487 0.023 0.000 0.997 210 N HN 0.336 nan 8.380 nan 0.000 0.426 211 L N 0.780 121.488 121.223 -0.857 0.000 1.989 211 L HA -0.069 4.271 4.340 -0.001 0.000 0.211 211 L C 2.121 178.573 176.870 -0.697 0.000 1.071 211 L CA 1.584 55.730 54.840 -1.156 0.000 0.749 211 L CB -0.535 40.595 42.059 -1.549 0.000 0.890 211 L HN 0.024 nan 8.230 nan 0.000 0.431 212 M N -0.874 118.300 119.600 -0.710 0.000 2.159 212 M HA -0.168 4.312 4.480 -0.001 0.000 0.263 212 M C 2.355 178.563 176.300 -0.153 0.000 1.063 212 M CA 1.644 56.669 55.300 -0.459 0.000 1.110 212 M CB -1.071 31.202 32.600 -0.546 0.000 1.374 212 M HN 0.352 nan 8.290 nan 0.000 0.411 213 L N -1.216 119.904 121.223 -0.171 0.000 2.093 213 L HA -0.182 4.157 4.340 -0.001 0.000 0.208 213 L C 2.561 179.402 176.870 -0.048 0.000 1.085 213 L CA 0.709 55.514 54.840 -0.058 0.000 0.755 213 L CB -0.642 41.379 42.059 -0.063 0.000 0.904 213 L HN 0.239 nan 8.230 nan 0.000 0.435 214 S N -0.039 115.600 115.700 -0.101 0.000 2.372 214 S HA -0.200 4.269 4.470 -0.001 0.000 0.227 214 S C 1.809 176.375 174.600 -0.057 0.000 1.044 214 S CA 1.492 59.649 58.200 -0.073 0.000 1.050 214 S CB -0.167 62.974 63.200 -0.099 0.000 0.901 214 S HN 0.179 nan 8.310 nan 0.000 0.447 215 L N 0.825 122.018 121.223 -0.049 0.000 2.209 215 L HA 0.256 4.596 4.340 -0.001 0.000 0.207 215 L C 2.443 179.335 176.870 0.037 0.000 1.094 215 L CA 1.195 56.043 54.840 0.014 0.000 0.790 215 L CB -1.438 40.674 42.059 0.088 0.000 0.932 215 L HN 0.280 nan 8.230 nan 0.000 0.447 216 A N -1.222 121.653 122.820 0.091 0.000 2.019 216 A HA -0.213 4.107 4.320 -0.001 0.000 0.219 216 A C 2.058 179.571 177.584 -0.119 0.000 1.164 216 A CA 1.256 53.254 52.037 -0.066 0.000 0.644 216 A CB -0.368 18.700 19.000 0.113 0.000 0.805 216 A HN 0.537 nan 8.150 nan 0.000 0.449 217 Q N -0.435 119.326 119.800 -0.065 0.000 2.403 217 Q HA 0.171 4.510 4.340 -0.001 0.000 0.203 217 Q C 0.228 176.182 176.000 -0.076 0.000 0.932 217 Q CA 0.271 56.033 55.803 -0.068 0.000 0.945 217 Q CB 0.232 28.945 28.738 -0.042 0.000 1.045 217 Q HN 0.649 nan 8.270 nan 0.000 0.511 218 V N -2.791 117.071 119.914 -0.085 0.000 2.732 218 V HA 0.285 4.404 4.120 -0.001 0.000 0.310 218 V C 0.983 177.010 176.094 -0.111 0.000 1.053 218 V CA -0.927 61.331 62.300 -0.070 0.000 0.957 218 V CB 1.910 33.715 31.823 -0.029 0.000 1.018 218 V HN -0.006 nan 8.190 nan 0.000 0.452 219 K N 1.022 121.377 120.400 -0.074 0.000 2.127 219 K HA -0.274 4.045 4.320 -0.001 0.000 0.208 219 K C 1.888 178.426 176.600 -0.102 0.000 1.047 219 K CA 2.496 58.730 56.287 -0.089 0.000 0.927 219 K CB -0.137 32.374 32.500 0.018 0.000 0.716 219 K HN 0.976 nan 8.250 nan 0.000 0.450 220 E N 0.629 120.819 120.200 -0.016 0.000 2.118 220 E HA -0.275 4.074 4.350 -0.001 0.000 0.195 220 E C 1.782 178.103 176.600 -0.466 0.000 0.992 220 E CA 1.328 57.698 56.400 -0.050 0.000 0.804 220 E CB -0.252 29.364 29.700 -0.139 0.000 0.741 220 E HN 0.471 nan 8.360 nan 0.000 0.458 221 N N 0.361 118.738 118.700 -0.538 0.000 2.348 221 N HA -0.172 4.567 4.740 -0.001 0.000 0.185 221 N C 1.477 176.564 175.510 -0.705 0.000 1.019 221 N CA 0.702 53.285 53.050 -0.777 0.000 0.880 221 N CB 0.030 38.179 38.487 -0.563 0.000 0.965 221 N HN 0.143 nan 8.380 nan 0.000 0.437 222 K N -0.623 119.378 120.400 -0.665 0.000 2.442 222 K HA -0.118 4.202 4.320 -0.001 0.000 0.198 222 K C 0.602 176.744 176.600 -0.763 0.000 1.044 222 K CA 0.949 56.784 56.287 -0.753 0.000 0.948 222 K CB 0.031 31.960 32.500 -0.952 0.000 0.762 222 K HN 0.304 nan 8.250 nan 0.000 0.472 223 F N -1.013 118.716 119.950 -0.369 0.000 2.724 223 F HA 0.114 4.641 4.527 -0.001 0.000 0.306 223 F C 0.482 176.167 175.800 -0.191 0.000 1.100 223 F CA -0.691 57.173 58.000 -0.228 0.000 1.255 223 F CB 0.169 39.074 39.000 -0.159 0.000 1.072 223 F HN -0.086 nan 8.300 nan 0.000 0.589 224 H N 1.523 120.538 119.070 -0.092 0.000 3.125 224 H HA 0.080 4.636 4.556 -0.001 0.000 0.310 224 H C 1.215 176.532 175.328 -0.018 0.000 0.980 224 H CA 0.385 56.374 56.048 -0.098 0.000 1.422 224 H CB 1.169 30.753 29.762 -0.296 0.000 1.432 224 H HN 0.148 nan 8.280 nan 0.000 0.577 225 V N 1.140 121.164 119.914 0.184 0.000 3.604 225 V HA 0.331 4.451 4.120 -0.001 0.000 0.277 225 V C 0.778 176.949 176.094 0.129 0.000 1.399 225 V CA 0.089 62.469 62.300 0.133 0.000 1.034 225 V CB 0.395 32.293 31.823 0.125 0.000 0.824 225 V HN 0.491 nan 8.190 nan 0.000 0.439 226 R N -0.324 120.267 120.500 0.152 0.000 2.515 226 R HA 0.392 4.731 4.340 -0.001 0.000 0.291 226 R C -2.259 174.148 176.300 0.180 0.000 1.046 226 R CA -0.472 55.712 56.100 0.140 0.000 0.914 226 R CB 1.814 32.175 30.300 0.102 0.000 1.191 226 R HN 0.378 nan 8.270 nan 0.000 0.435 227 W N 5.553 126.801 121.300 -0.087 0.000 1.485 227 W HA 0.414 5.073 4.660 -0.001 0.000 0.305 227 W C -0.111 176.353 176.519 -0.092 0.000 0.879 227 W CA 0.376 57.620 57.345 -0.168 0.000 1.822 227 W CB 0.703 30.038 29.460 -0.209 0.000 1.990 227 W HN 0.964 nan 8.180 nan 0.000 0.441 228 G N 0.499 109.278 108.800 -0.034 0.000 2.395 228 G HA2 0.061 4.021 3.960 -0.001 0.000 0.201 228 G HA3 0.061 4.021 3.960 -0.001 0.000 0.201 228 G C 0.147 175.028 174.900 -0.032 0.000 1.206 228 G CA -0.118 44.930 45.100 -0.087 0.000 1.210 228 G HN 0.743 nan 8.290 nan 0.000 0.557 229 S N 0.875 116.558 115.700 -0.029 0.000 3.386 229 S HA -0.075 4.395 4.470 -0.001 0.000 0.403 229 S C -1.992 172.594 174.600 -0.023 0.000 0.893 229 S CA 1.213 59.406 58.200 -0.012 0.000 1.336 229 S CB -1.336 61.874 63.200 0.016 0.000 0.925 229 S HN 1.042 nan 8.310 nan 0.000 0.589 230 P HA 0.396 nan 4.420 nan 0.000 0.292 230 P C -0.356 176.883 177.300 -0.101 0.000 1.283 230 P CA -0.451 62.611 63.100 -0.064 0.000 0.835 230 P CB 0.879 32.538 31.700 -0.068 0.000 1.017 231 T N 2.290 116.780 114.554 -0.105 0.000 2.769 231 T HA 0.204 4.553 4.350 -0.001 0.000 0.293 231 T C 0.294 174.915 174.700 -0.132 0.000 0.931 231 T CA 0.567 62.588 62.100 -0.133 0.000 1.139 231 T CB -0.563 68.221 68.868 -0.140 0.000 0.881 231 T HN 0.290 nan 8.240 nan 0.000 0.532 232 T N 5.062 119.514 114.554 -0.169 0.000 2.756 232 T HA 0.466 4.815 4.350 -0.001 0.000 0.290 232 T C -0.613 174.006 174.700 -0.135 0.000 0.985 232 T CA -0.649 61.341 62.100 -0.183 0.000 0.955 232 T CB 0.572 69.231 68.868 -0.348 0.000 0.930 232 T HN 0.345 nan 8.240 nan 0.000 0.451 233 L N 3.940 125.123 121.223 -0.067 0.000 2.343 233 L HA 0.880 5.220 4.340 -0.001 0.000 0.278 233 L C -0.063 176.843 176.870 0.060 0.000 0.996 233 L CA -0.005 54.807 54.840 -0.047 0.000 0.831 233 L CB 0.793 42.785 42.059 -0.112 0.000 1.232 233 L HN 0.699 nan 8.230 nan 0.000 0.413 234 G N 1.999 110.886 108.800 0.145 0.000 3.021 234 G HA2 0.587 4.546 3.960 -0.001 0.000 0.290 234 G HA3 0.587 4.546 3.960 -0.001 0.000 0.290 234 G C -1.325 173.703 174.900 0.214 0.000 1.291 234 G CA -0.500 44.733 45.100 0.221 0.000 0.834 234 G HN 0.498 nan 8.290 nan 0.000 0.564 235 T N 0.244 114.914 114.554 0.194 0.000 2.841 235 T HA 0.561 4.911 4.350 -0.001 0.000 0.283 235 T C -0.396 174.283 174.700 -0.036 0.000 1.000 235 T CA -0.242 61.897 62.100 0.065 0.000 0.977 235 T CB 0.838 69.785 68.868 0.132 0.000 0.979 235 T HN 0.316 nan 8.240 nan 0.000 0.446 236 I N 5.787 126.204 120.570 -0.254 0.000 2.342 236 I HA 0.420 4.590 4.170 -0.001 0.000 0.291 236 I C 0.335 176.107 176.117 -0.576 0.000 1.010 236 I CA -0.365 60.829 61.300 -0.177 0.000 1.308 236 I CB 0.434 38.381 38.000 -0.088 0.000 1.400 236 I HN 0.574 nan 8.210 nan 0.000 0.488 237 H N 2.669 121.703 119.070 -0.060 0.000 2.990 237 H HA 0.242 4.798 4.556 -0.001 0.000 0.336 237 H C -0.601 174.636 175.328 -0.152 0.000 1.306 237 H CA -0.920 55.069 56.048 -0.099 0.000 1.118 237 H CB 1.665 31.367 29.762 -0.101 0.000 1.856 237 H HN 0.540 nan 8.280 nan 0.000 0.538 238 S N 1.732 117.448 115.700 0.026 0.000 2.568 238 S HA 0.016 4.486 4.470 -0.001 0.000 0.282 238 S C -1.486 173.048 174.600 -0.111 0.000 1.338 238 S CA -0.754 57.412 58.200 -0.057 0.000 1.045 238 S CB 1.095 64.273 63.200 -0.036 0.000 0.873 238 S HN 0.438 nan 8.310 nan 0.000 0.516 239 P HA -0.235 nan 4.420 nan 0.000 0.216 239 P C 1.358 178.563 177.300 -0.157 0.000 1.153 239 P CA 1.962 64.943 63.100 -0.198 0.000 0.858 239 P CB -0.130 31.491 31.700 -0.133 0.000 0.789 240 E N -0.010 120.132 120.200 -0.097 0.000 2.077 240 E HA -0.203 4.147 4.350 -0.001 0.000 0.193 240 E C 1.617 178.155 176.600 -0.103 0.000 0.989 240 E CA 1.209 57.561 56.400 -0.081 0.000 0.800 240 E CB -1.018 28.655 29.700 -0.045 0.000 0.746 240 E HN 0.095 nan 8.360 nan 0.000 0.452 241 D N 0.658 120.994 120.400 -0.106 0.000 2.219 241 D HA -0.086 4.554 4.640 -0.001 0.000 0.205 241 D C 2.131 178.292 176.300 -0.232 0.000 0.970 241 D CA 0.893 54.808 54.000 -0.141 0.000 0.851 241 D CB 0.112 40.845 40.800 -0.112 0.000 0.943 241 D HN 0.138 nan 8.370 nan 0.000 0.488 242 V N 1.463 121.235 119.914 -0.237 0.000 2.295 242 V HA -0.213 3.907 4.120 -0.001 0.000 0.246 242 V C 2.454 178.390 176.094 -0.263 0.000 1.049 242 V CA 1.044 63.181 62.300 -0.272 0.000 1.024 242 V CB -0.214 31.436 31.823 -0.288 0.000 0.648 242 V HN 0.203 nan 8.190 nan 0.000 0.447 243 I N -0.358 120.059 120.570 -0.255 0.000 2.353 243 I HA -0.147 4.022 4.170 -0.001 0.000 0.248 243 I C 2.432 178.493 176.117 -0.093 0.000 1.119 243 I CA 1.381 62.547 61.300 -0.224 0.000 1.417 243 I CB -1.083 36.809 38.000 -0.180 0.000 1.078 243 I HN 0.354 nan 8.210 nan 0.000 0.421 244 K N 1.152 121.501 120.400 -0.085 0.000 2.103 244 K HA -0.149 4.171 4.320 -0.001 0.000 0.207 244 K C 2.173 178.751 176.600 -0.038 0.000 1.048 244 K CA 1.654 57.914 56.287 -0.045 0.000 0.930 244 K CB -0.099 32.364 32.500 -0.061 0.000 0.716 244 K HN 0.295 nan 8.250 nan 0.000 0.444 245 A N 0.922 123.689 122.820 -0.088 0.000 2.014 245 A HA -0.064 4.255 4.320 -0.001 0.000 0.218 245 A C 1.932 179.518 177.584 0.004 0.000 1.163 245 A CA 0.963 52.957 52.037 -0.071 0.000 0.652 245 A CB -0.376 18.531 19.000 -0.154 0.000 0.808 245 A HN 0.174 nan 8.150 nan 0.000 0.449 246 L N -0.966 120.267 121.223 0.016 0.000 2.376 246 L HA -0.060 4.280 4.340 -0.001 0.000 0.219 246 L C 2.848 179.923 176.870 0.341 0.000 1.133 246 L CA 0.542 55.457 54.840 0.126 0.000 0.816 246 L CB -0.461 41.586 42.059 -0.020 0.000 0.933 246 L HN 0.416 nan 8.230 nan 0.000 0.449 247 A N 0.550 123.512 122.820 0.236 0.000 1.855 247 A HA -0.125 4.195 4.320 -0.001 0.000 0.215 247 A C 0.971 178.611 177.584 0.092 0.000 1.191 247 A CA 1.444 53.611 52.037 0.215 0.000 0.613 247 A CB -0.462 18.598 19.000 0.100 0.000 0.829 247 A HN 0.487 nan 8.150 nan 0.000 0.442 248 D N 0.000 120.436 120.400 0.059 0.000 6.856 248 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 248 D CA 0.000 54.013 54.000 0.021 0.000 0.868 248 D CB 0.000 40.802 40.800 0.003 0.000 0.688 248 D HN 0.000 nan 8.370 nan 0.000 0.683