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 3dhr_1_E DATA FIRST_RESID 1 DATA SEQUENCE VLSANDKSNV KAVFAKIGGQ AGDLGGEALE RLFITYPQTK TYFPHFDLSH DATA SEQUENCE GSAQIKGHGK KVAEALVEAA NHIDDIAGAL SKLSDLHAQK LRVDPVNFKL DATA SEQUENCE LGHCFLVVVA VHFPSLLTPE VHASLDKFVL AVGTVLTAKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.115 176.094 0.036 0.000 1.182 1 V CA 0.000 62.313 62.300 0.022 0.000 1.235 1 V CB 0.000 31.834 31.823 0.018 0.000 1.184 2 L N 3.160 124.410 121.223 0.044 0.000 2.264 2 L HA 0.633 4.973 4.340 -0.000 0.000 0.289 2 L C 0.772 177.667 176.870 0.041 0.000 1.044 2 L CA 0.409 55.283 54.840 0.057 0.000 0.807 2 L CB 1.634 43.743 42.059 0.084 0.000 1.192 2 L HN 0.484 nan 8.230 nan 0.000 0.425 3 S N 2.262 117.984 115.700 0.037 0.000 2.634 3 S HA 0.350 4.819 4.470 -0.000 0.000 0.261 3 S C 1.247 175.861 174.600 0.023 0.000 1.271 3 S CA -0.087 58.129 58.200 0.026 0.000 0.985 3 S CB 1.367 64.581 63.200 0.023 0.000 0.968 3 S HN 0.664 nan 8.310 nan 0.000 0.568 4 A N 1.179 124.008 122.820 0.016 0.000 1.969 4 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 4 A C 2.069 179.659 177.584 0.010 0.000 1.169 4 A CA 1.310 53.353 52.037 0.010 0.000 0.635 4 A CB -1.059 17.945 19.000 0.006 0.000 0.810 4 A HN 0.826 nan 8.150 nan 0.000 0.445 5 N N 0.622 119.330 118.700 0.014 0.000 2.188 5 N HA -0.117 4.623 4.740 -0.000 0.000 0.184 5 N C 1.028 176.550 175.510 0.020 0.000 1.018 5 N CA 1.443 54.502 53.050 0.014 0.000 0.858 5 N CB -0.387 38.109 38.487 0.016 0.000 0.989 5 N HN 0.448 nan 8.380 nan 0.000 0.426 6 D N 1.280 121.698 120.400 0.030 0.000 2.097 6 D HA -0.096 4.543 4.640 -0.000 0.000 0.195 6 D C 1.791 178.109 176.300 0.030 0.000 0.989 6 D CA 1.019 55.046 54.000 0.044 0.000 0.827 6 D CB -0.033 40.806 40.800 0.065 0.000 0.966 6 D HN 0.311 nan 8.370 nan 0.000 0.456 7 K N 0.570 120.983 120.400 0.021 0.000 2.063 7 K HA -0.095 4.225 4.320 -0.000 0.000 0.208 7 K C 2.279 178.867 176.600 -0.020 0.000 1.048 7 K CA 1.078 57.364 56.287 -0.002 0.000 0.928 7 K CB -0.200 32.301 32.500 0.001 0.000 0.713 7 K HN -0.069 nan 8.250 nan 0.000 0.442 8 S N 0.942 116.636 115.700 -0.009 0.000 2.368 8 S HA -0.147 4.323 4.470 -0.000 0.000 0.225 8 S C 1.598 176.190 174.600 -0.013 0.000 1.030 8 S CA 1.516 59.708 58.200 -0.013 0.000 0.999 8 S CB -0.280 62.915 63.200 -0.007 0.000 0.844 8 S HN 0.311 nan 8.310 nan 0.000 0.459 9 N N 0.053 118.751 118.700 -0.003 0.000 2.084 9 N HA -0.093 4.647 4.740 -0.000 0.000 0.190 9 N C 1.723 177.227 175.510 -0.009 0.000 1.030 9 N CA 1.540 54.590 53.050 -0.000 0.000 0.849 9 N CB -0.225 38.275 38.487 0.021 0.000 1.012 9 N HN 0.194 nan 8.380 nan 0.000 0.423 10 V N 1.466 121.368 119.914 -0.021 0.000 2.295 10 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 10 V C 2.038 178.142 176.094 0.017 0.000 1.049 10 V CA 1.632 63.900 62.300 -0.053 0.000 1.024 10 V CB -0.394 31.284 31.823 -0.242 0.000 0.648 10 V HN 0.270 nan 8.190 nan 0.000 0.447 11 K N -0.044 120.338 120.400 -0.030 0.000 2.147 11 K HA -0.098 4.222 4.320 -0.000 0.000 0.205 11 K C 2.229 178.835 176.600 0.010 0.000 1.049 11 K CA 1.332 57.612 56.287 -0.011 0.000 0.936 11 K CB -0.339 32.135 32.500 -0.044 0.000 0.722 11 K HN 0.494 nan 8.250 nan 0.000 0.446 12 A N 0.672 123.483 122.820 -0.015 0.000 1.969 12 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 12 A C 2.255 179.789 177.584 -0.082 0.000 1.169 12 A CA 1.090 53.102 52.037 -0.042 0.000 0.635 12 A CB -0.383 18.592 19.000 -0.041 0.000 0.810 12 A HN 0.055 nan 8.150 nan 0.000 0.445 13 V N -1.368 118.494 119.914 -0.086 0.000 2.307 13 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 13 V C 2.244 178.165 176.094 -0.288 0.000 1.045 13 V CA 2.012 64.184 62.300 -0.213 0.000 1.024 13 V CB -0.957 30.728 31.823 -0.229 0.000 0.651 13 V HN 0.572 nan 8.190 nan 0.000 0.449 14 F N 0.450 120.321 119.950 -0.131 0.000 2.325 14 F HA 0.046 4.573 4.527 -0.000 0.000 0.299 14 F C 2.340 178.076 175.800 -0.106 0.000 1.090 14 F CA 0.982 58.923 58.000 -0.099 0.000 1.392 14 F CB -0.615 38.327 39.000 -0.097 0.000 1.053 14 F HN 0.069 nan 8.300 nan 0.000 0.521 15 A N -0.015 122.824 122.820 0.033 0.000 1.898 15 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 15 A C 2.142 179.672 177.584 -0.090 0.000 1.181 15 A CA 1.819 53.843 52.037 -0.021 0.000 0.620 15 A CB -0.541 18.441 19.000 -0.030 0.000 0.819 15 A HN 0.232 nan 8.150 nan 0.000 0.442 16 K N 0.368 120.658 120.400 -0.183 0.000 2.026 16 K HA -0.029 4.291 4.320 -0.000 0.000 0.208 16 K C 1.616 177.988 176.600 -0.380 0.000 1.048 16 K CA 1.715 57.817 56.287 -0.309 0.000 0.929 16 K CB -0.585 31.637 32.500 -0.464 0.000 0.713 16 K HN 0.478 nan 8.250 nan 0.000 0.439 17 I N 0.102 120.428 120.570 -0.407 0.000 2.163 17 I HA -0.186 3.983 4.170 -0.000 0.000 0.243 17 I C 1.855 177.932 176.117 -0.066 0.000 1.085 17 I CA 1.162 62.301 61.300 -0.267 0.000 1.347 17 I CB -0.946 36.920 38.000 -0.223 0.000 1.044 17 I HN 0.560 nan 8.210 nan 0.000 0.408 18 G N 0.723 109.511 108.800 -0.021 0.000 2.660 18 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.321 18 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.321 18 G C 1.046 175.976 174.900 0.051 0.000 1.246 18 G CA 0.397 45.511 45.100 0.023 0.000 1.000 18 G HN 0.505 nan 8.290 nan 0.000 0.550 19 G N -0.470 108.355 108.800 0.041 0.000 2.598 19 G HA2 0.156 4.115 3.960 -0.000 0.000 0.215 19 G HA3 0.156 4.115 3.960 -0.000 0.000 0.215 19 G C 1.566 176.498 174.900 0.052 0.000 1.131 19 G CA 1.387 46.515 45.100 0.047 0.000 0.785 19 G HN 0.719 nan 8.290 nan 0.000 0.539 20 Q N -0.014 119.819 119.800 0.055 0.000 2.472 20 Q HA 0.212 4.552 4.340 -0.000 0.000 0.208 20 Q C 2.787 178.823 176.000 0.059 0.000 0.958 20 Q CA 0.335 56.169 55.803 0.052 0.000 0.932 20 Q CB -0.016 28.767 28.738 0.075 0.000 1.007 20 Q HN 0.472 nan 8.270 nan 0.000 0.508 21 A N 1.095 123.970 122.820 0.092 0.000 1.903 21 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 21 A C 2.231 179.892 177.584 0.128 0.000 1.191 21 A CA 1.932 54.055 52.037 0.144 0.000 0.638 21 A CB -1.362 17.753 19.000 0.190 0.000 0.823 21 A HN 0.503 nan 8.150 nan 0.000 0.451 22 G N -0.382 108.473 108.800 0.092 0.000 2.446 22 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.217 22 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.217 22 G C 1.157 176.096 174.900 0.066 0.000 1.168 22 G CA 1.300 46.446 45.100 0.076 0.000 0.771 22 G HN 0.496 nan 8.290 nan 0.000 0.551 23 D N 0.484 120.911 120.400 0.045 0.000 2.144 23 D HA -0.052 4.588 4.640 -0.000 0.000 0.199 23 D C 2.630 178.939 176.300 0.016 0.000 0.984 23 D CA 0.497 54.512 54.000 0.024 0.000 0.834 23 D CB -0.241 40.557 40.800 -0.003 0.000 0.955 23 D HN 0.326 nan 8.370 nan 0.000 0.465 24 L N 0.320 121.548 121.223 0.008 0.000 2.217 24 L HA 0.033 4.373 4.340 -0.000 0.000 0.211 24 L C 2.526 179.473 176.870 0.128 0.000 1.107 24 L CA 0.963 55.807 54.840 0.006 0.000 0.783 24 L CB -0.618 41.425 42.059 -0.026 0.000 0.919 24 L HN 0.052 nan 8.230 nan 0.000 0.442 25 G N 0.154 109.050 108.800 0.160 0.000 2.422 25 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.218 25 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.218 25 G C 1.591 176.554 174.900 0.104 0.000 1.146 25 G CA 0.742 45.934 45.100 0.154 0.000 0.769 25 G HN 0.465 nan 8.290 nan 0.000 0.547 26 G N 0.175 109.029 108.800 0.089 0.000 2.408 26 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.217 26 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.217 26 G C 1.520 176.472 174.900 0.086 0.000 1.150 26 G CA 1.047 46.200 45.100 0.088 0.000 0.776 26 G HN 0.515 nan 8.290 nan 0.000 0.542 27 E N 0.347 120.595 120.200 0.080 0.000 2.106 27 E HA -0.003 4.347 4.350 -0.000 0.000 0.192 27 E C 2.774 179.407 176.600 0.054 0.000 0.984 27 E CA 0.790 57.238 56.400 0.080 0.000 0.806 27 E CB -0.155 29.594 29.700 0.083 0.000 0.750 27 E HN 0.337 nan 8.360 nan 0.000 0.458 28 A N 0.994 123.853 122.820 0.064 0.000 1.902 28 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 28 A C 2.164 179.727 177.584 -0.035 0.000 1.181 28 A CA 1.023 53.094 52.037 0.057 0.000 0.623 28 A CB -0.603 18.506 19.000 0.182 0.000 0.818 28 A HN 0.278 nan 8.150 nan 0.000 0.443 29 L N -0.996 120.187 121.223 -0.068 0.000 2.056 29 L HA -0.199 4.141 4.340 -0.000 0.000 0.207 29 L C 2.666 179.349 176.870 -0.312 0.000 1.078 29 L CA 1.821 56.491 54.840 -0.284 0.000 0.749 29 L CB -0.506 41.479 42.059 -0.124 0.000 0.901 29 L HN 0.601 nan 8.230 nan 0.000 0.433 30 E N 0.462 120.655 120.200 -0.011 0.000 2.058 30 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 30 E C 2.343 178.973 176.600 0.049 0.000 0.997 30 E CA 1.386 57.852 56.400 0.110 0.000 0.801 30 E CB 0.076 29.866 29.700 0.150 0.000 0.746 30 E HN 0.332 nan 8.360 nan 0.000 0.450 31 R N -0.048 120.452 120.500 -0.001 0.000 2.096 31 R HA -0.137 4.202 4.340 -0.000 0.000 0.235 31 R C 2.563 178.853 176.300 -0.016 0.000 1.127 31 R CA 1.093 57.186 56.100 -0.012 0.000 0.968 31 R CB -0.367 29.922 30.300 -0.018 0.000 0.861 31 R HN 0.236 nan 8.270 nan 0.000 0.440 32 L N 0.092 121.267 121.223 -0.079 0.000 2.017 32 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 32 L C 1.721 178.596 176.870 0.008 0.000 1.073 32 L CA 1.772 56.585 54.840 -0.045 0.000 0.745 32 L CB -0.309 41.568 42.059 -0.304 0.000 0.894 32 L HN -0.023 nan 8.230 nan 0.000 0.432 33 F N -0.883 119.113 119.950 0.076 0.000 2.259 33 F HA -0.084 4.443 4.527 -0.000 0.000 0.298 33 F C 2.361 178.183 175.800 0.036 0.000 1.088 33 F CA 1.302 59.332 58.000 0.050 0.000 1.358 33 F CB -0.716 38.281 39.000 -0.006 0.000 1.040 33 F HN 0.123 nan 8.300 nan 0.000 0.505 34 I N -0.793 119.877 120.570 0.167 0.000 2.400 34 I HA -0.200 3.970 4.170 -0.000 0.000 0.248 34 I C 2.070 178.172 176.117 -0.025 0.000 1.109 34 I CA 1.319 62.659 61.300 0.068 0.000 1.425 34 I CB -0.281 37.743 38.000 0.039 0.000 1.094 34 I HN 0.014 nan 8.210 nan 0.000 0.425 35 T N 0.031 114.513 114.554 -0.120 0.000 2.896 35 T HA -0.058 4.292 4.350 -0.000 0.000 0.263 35 T C -0.199 174.171 174.700 -0.549 0.000 1.050 35 T CA 1.124 62.984 62.100 -0.401 0.000 1.140 35 T CB -0.214 68.288 68.868 -0.609 0.000 0.877 35 T HN 0.259 nan 8.240 nan 0.000 0.457 36 Y N 0.427 120.773 120.300 0.077 0.000 2.748 36 Y HA 0.368 4.918 4.550 -0.000 0.000 0.359 36 Y C -2.293 173.685 175.900 0.129 0.000 1.030 36 Y CA -3.001 55.152 58.100 0.087 0.000 1.169 36 Y CB 1.037 39.542 38.460 0.075 0.000 1.127 36 Y HN 0.066 nan 8.280 nan 0.000 0.644 37 P HA -0.197 nan 4.420 nan 0.000 0.225 37 P C 1.540 178.954 177.300 0.189 0.000 1.148 37 P CA 1.189 64.400 63.100 0.185 0.000 0.779 37 P CB 0.353 32.117 31.700 0.107 0.000 0.780 38 Q N 0.218 120.131 119.800 0.188 0.000 2.291 38 Q HA -0.136 4.204 4.340 -0.000 0.000 0.206 38 Q C 1.341 177.471 176.000 0.217 0.000 0.976 38 Q CA 2.235 58.133 55.803 0.157 0.000 0.875 38 Q CB -1.851 26.968 28.738 0.135 0.000 0.927 38 Q HN 0.316 nan 8.270 nan 0.000 0.450 39 T N -1.711 113.038 114.554 0.325 0.000 3.035 39 T HA 0.044 4.394 4.350 -0.000 0.000 0.268 39 T C 1.581 176.636 174.700 0.593 0.000 1.109 39 T CA 0.630 63.014 62.100 0.473 0.000 1.119 39 T CB 0.010 69.117 68.868 0.399 0.000 0.900 39 T HN 0.314 nan 8.240 nan 0.000 0.503 40 K N 1.382 122.013 120.400 0.384 0.000 2.211 40 K HA -0.079 4.241 4.320 -0.000 0.000 0.203 40 K C 2.682 179.362 176.600 0.134 0.000 1.050 40 K CA 1.642 58.018 56.287 0.148 0.000 0.945 40 K CB -0.538 31.951 32.500 -0.020 0.000 0.732 40 K HN 0.686 nan 8.250 nan 0.000 0.451 41 T N -1.399 113.196 114.554 0.068 0.000 2.849 41 T HA -0.191 4.159 4.350 -0.000 0.000 0.270 41 T C 1.642 176.224 174.700 -0.196 0.000 1.066 41 T CA 1.022 63.058 62.100 -0.107 0.000 1.130 41 T CB -0.432 68.304 68.868 -0.220 0.000 0.864 41 T HN 0.182 nan 8.240 nan 0.000 0.481 42 Y N 0.444 120.721 120.300 -0.037 0.000 2.561 42 Y HA 0.333 4.883 4.550 -0.000 0.000 0.291 42 Y C 0.462 176.007 175.900 -0.591 0.000 1.141 42 Y CA -0.361 57.563 58.100 -0.293 0.000 1.303 42 Y CB -0.197 38.040 38.460 -0.372 0.000 1.015 42 Y HN 0.259 nan 8.280 nan 0.000 0.547 43 F N -0.330 119.549 119.950 -0.118 0.000 2.471 43 F HA 0.337 4.864 4.527 -0.000 0.000 0.318 43 F C -1.785 173.968 175.800 -0.078 0.000 1.308 43 F CA -2.552 55.277 58.000 -0.284 0.000 1.162 43 F CB 0.589 39.182 39.000 -0.678 0.000 1.383 43 F HN -0.099 nan 8.300 nan 0.000 0.552 44 P HA -0.195 nan 4.420 nan 0.000 0.213 44 P C 0.355 177.492 177.300 -0.272 0.000 1.176 44 P CA 1.892 64.849 63.100 -0.239 0.000 0.919 44 P CB 0.045 31.507 31.700 -0.396 0.000 0.791 45 H N -3.224 115.974 119.070 0.213 0.000 2.524 45 H HA 0.301 4.857 4.556 -0.000 0.000 0.297 45 H C -0.316 175.056 175.328 0.073 0.000 1.115 45 H CA -0.579 55.532 56.048 0.106 0.000 1.027 45 H CB -1.036 28.742 29.762 0.028 0.000 1.591 45 H HN 0.081 nan 8.280 nan 0.000 0.543 46 F N 1.224 121.202 119.950 0.046 0.000 2.394 46 F HA 0.090 4.617 4.527 -0.000 0.000 0.340 46 F C 0.704 176.477 175.800 -0.046 0.000 1.105 46 F CA -0.905 57.098 58.000 0.005 0.000 1.124 46 F CB 0.855 39.840 39.000 -0.026 0.000 1.145 46 F HN 0.175 nan 8.300 nan 0.000 0.505 47 D N 4.477 124.919 120.400 0.070 0.000 2.339 47 D HA 0.165 4.804 4.640 -0.000 0.000 0.256 47 D C 0.053 176.376 176.300 0.039 0.000 1.214 47 D CA 0.280 54.301 54.000 0.035 0.000 0.877 47 D CB 0.706 41.510 40.800 0.006 0.000 1.111 47 D HN 0.501 nan 8.370 nan 0.000 0.478 48 L N 2.763 123.973 121.223 -0.022 0.000 3.014 48 L HA 0.134 4.474 4.340 -0.000 0.000 0.263 48 L C 0.874 177.751 176.870 0.012 0.000 1.207 48 L CA -0.384 54.408 54.840 -0.080 0.000 1.017 48 L CB 0.055 41.903 42.059 -0.352 0.000 1.360 48 L HN 0.274 nan 8.230 nan 0.000 0.560 49 S N -2.015 113.706 115.700 0.034 0.000 2.600 49 S HA 0.122 4.591 4.470 -0.000 0.000 0.265 49 S C 0.038 174.700 174.600 0.103 0.000 1.325 49 S CA -0.453 57.788 58.200 0.070 0.000 1.002 49 S CB 0.717 63.950 63.200 0.054 0.000 0.921 49 S HN 0.326 nan 8.310 nan 0.000 0.554 50 H N 0.287 119.383 119.070 0.043 0.000 2.928 50 H HA 0.380 4.936 4.556 -0.000 0.000 0.338 50 H C 1.601 176.955 175.328 0.042 0.000 1.047 50 H CA 1.430 57.506 56.048 0.046 0.000 1.435 50 H CB -0.237 29.546 29.762 0.034 0.000 1.428 50 H HN 1.218 nan 8.280 nan 0.000 0.590 51 G N 3.274 111.700 108.800 -0.623 0.000 2.166 51 G HA2 -0.329 3.630 3.960 -0.000 0.000 0.260 51 G HA3 -0.329 3.630 3.960 -0.000 0.000 0.260 51 G C 0.465 175.270 174.900 -0.158 0.000 0.986 51 G CA 0.586 45.413 45.100 -0.454 0.000 0.683 51 G HN 0.859 nan 8.290 nan 0.000 0.527 52 S N -0.178 115.478 115.700 -0.075 0.000 2.562 52 S HA 0.559 5.028 4.470 -0.000 0.000 0.281 52 S C 1.854 176.458 174.600 0.006 0.000 1.333 52 S CA 0.700 58.893 58.200 -0.013 0.000 1.052 52 S CB 0.905 64.120 63.200 0.025 0.000 0.884 52 S HN 1.554 nan 8.310 nan 0.000 0.506 53 A N 4.221 127.045 122.820 0.007 0.000 2.015 53 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 53 A C 2.105 179.721 177.584 0.054 0.000 1.163 53 A CA 1.307 53.355 52.037 0.020 0.000 0.646 53 A CB -0.464 18.539 19.000 0.005 0.000 0.806 53 A HN 0.937 nan 8.150 nan 0.000 0.448 54 Q N -0.674 119.163 119.800 0.061 0.000 2.123 54 Q HA 0.004 4.344 4.340 -0.000 0.000 0.199 54 Q C 1.990 178.144 176.000 0.257 0.000 0.966 54 Q CA 1.119 56.998 55.803 0.127 0.000 0.845 54 Q CB -0.182 28.583 28.738 0.044 0.000 0.907 54 Q HN 0.716 nan 8.270 nan 0.000 0.439 55 I N 0.865 121.553 120.570 0.197 0.000 2.202 55 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 55 I C 2.543 178.766 176.117 0.176 0.000 1.091 55 I CA 1.126 62.549 61.300 0.205 0.000 1.368 55 I CB -0.280 37.819 38.000 0.165 0.000 1.058 55 I HN 0.183 nan 8.210 nan 0.000 0.410 56 K N 1.149 121.618 120.400 0.115 0.000 2.026 56 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 56 K C 2.089 178.756 176.600 0.112 0.000 1.048 56 K CA 1.730 58.070 56.287 0.089 0.000 0.929 56 K CB -0.362 32.167 32.500 0.047 0.000 0.713 56 K HN 0.363 nan 8.250 nan 0.000 0.439 57 G N -0.329 108.552 108.800 0.135 0.000 2.421 57 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.216 57 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.216 57 G C 1.376 176.397 174.900 0.202 0.000 1.171 57 G CA 1.328 46.517 45.100 0.149 0.000 0.775 57 G HN 0.472 nan 8.290 nan 0.000 0.543 58 H N 0.549 119.727 119.070 0.181 0.000 2.428 58 H HA 0.086 4.642 4.556 -0.000 0.000 0.296 58 H C 2.661 178.076 175.328 0.146 0.000 1.062 58 H CA 1.570 57.741 56.048 0.205 0.000 1.350 58 H CB -0.421 29.512 29.762 0.284 0.000 1.403 58 H HN 0.244 nan 8.280 nan 0.000 0.533 59 G N 0.486 109.369 108.800 0.138 0.000 2.440 59 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.218 59 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.218 59 G C 1.625 176.545 174.900 0.034 0.000 1.154 59 G CA 0.837 45.978 45.100 0.068 0.000 0.767 59 G HN 0.374 nan 8.290 nan 0.000 0.552 60 K N 0.285 120.715 120.400 0.051 0.000 2.063 60 K HA -0.060 4.260 4.320 -0.000 0.000 0.208 60 K C 2.585 179.195 176.600 0.018 0.000 1.048 60 K CA 1.307 57.621 56.287 0.045 0.000 0.928 60 K CB -0.117 32.416 32.500 0.055 0.000 0.713 60 K HN 0.216 nan 8.250 nan 0.000 0.442 61 K N 0.378 120.768 120.400 -0.016 0.000 2.057 61 K HA -0.091 4.229 4.320 -0.000 0.000 0.206 61 K C 2.060 178.611 176.600 -0.082 0.000 1.050 61 K CA 1.094 57.354 56.287 -0.045 0.000 0.935 61 K CB -0.055 32.414 32.500 -0.051 0.000 0.715 61 K HN -0.071 nan 8.250 nan 0.000 0.439 62 V N 1.447 121.268 119.914 -0.155 0.000 2.295 62 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 62 V C 2.349 178.415 176.094 -0.045 0.000 1.049 62 V CA 2.126 64.359 62.300 -0.112 0.000 1.024 62 V CB -0.720 31.034 31.823 -0.115 0.000 0.648 62 V HN 0.373 nan 8.190 nan 0.000 0.447 63 A N -0.567 122.255 122.820 0.003 0.000 1.902 63 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 63 A C 2.175 179.800 177.584 0.069 0.000 1.181 63 A CA 1.983 54.059 52.037 0.066 0.000 0.623 63 A CB -0.525 18.546 19.000 0.118 0.000 0.818 63 A HN 0.628 nan 8.150 nan 0.000 0.443 64 E N -0.452 119.772 120.200 0.040 0.000 2.110 64 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 64 E C 2.260 178.865 176.600 0.009 0.000 0.988 64 E CA 0.920 57.340 56.400 0.033 0.000 0.804 64 E CB -0.246 29.469 29.700 0.026 0.000 0.745 64 E HN 0.644 nan 8.360 nan 0.000 0.458 65 A N 0.783 123.596 122.820 -0.011 0.000 1.929 65 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 65 A C 2.122 179.678 177.584 -0.047 0.000 1.176 65 A CA 0.821 52.838 52.037 -0.033 0.000 0.628 65 A CB -0.421 18.554 19.000 -0.041 0.000 0.816 65 A HN 0.119 nan 8.150 nan 0.000 0.444 66 L N -0.688 120.512 121.223 -0.040 0.000 2.056 66 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 66 L C 2.501 179.292 176.870 -0.132 0.000 1.078 66 L CA 0.874 55.705 54.840 -0.016 0.000 0.749 66 L CB -0.525 41.546 42.059 0.020 0.000 0.901 66 L HN 0.223 nan 8.230 nan 0.000 0.433 67 V N -0.157 119.689 119.914 -0.114 0.000 2.343 67 V HA -0.304 3.815 4.120 -0.000 0.000 0.247 67 V C 2.514 178.507 176.094 -0.167 0.000 1.051 67 V CA 1.933 64.095 62.300 -0.230 0.000 1.036 67 V CB -0.434 31.396 31.823 0.013 0.000 0.654 67 V HN 0.492 nan 8.190 nan 0.000 0.451 68 E N -0.015 120.161 120.200 -0.040 0.000 2.077 68 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 68 E C 2.283 178.954 176.600 0.117 0.000 0.989 68 E CA 1.321 57.761 56.400 0.066 0.000 0.800 68 E CB -0.150 29.561 29.700 0.019 0.000 0.746 68 E HN 0.569 nan 8.360 nan 0.000 0.452 69 A N 1.190 124.027 122.820 0.028 0.000 1.933 69 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 69 A C 2.353 180.024 177.584 0.145 0.000 1.175 69 A CA 1.798 53.887 52.037 0.086 0.000 0.628 69 A CB -0.613 18.404 19.000 0.029 0.000 0.814 69 A HN 0.382 nan 8.150 nan 0.000 0.444 70 A N 0.233 123.002 122.820 -0.084 0.000 1.898 70 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 70 A C 1.849 179.292 177.584 -0.234 0.000 1.181 70 A CA 1.783 53.576 52.037 -0.407 0.000 0.620 70 A CB -0.560 17.746 19.000 -1.157 0.000 0.819 70 A HN 0.532 nan 8.150 nan 0.000 0.442 71 N N -0.283 118.310 118.700 -0.178 0.000 2.331 71 N HA -0.054 4.686 4.740 -0.000 0.000 0.180 71 N C -0.000 175.316 175.510 -0.323 0.000 1.019 71 N CA 1.028 53.946 53.050 -0.221 0.000 0.881 71 N CB -0.326 38.028 38.487 -0.221 0.000 0.972 71 N HN 0.685 nan 8.380 nan 0.000 0.435 72 H N -0.496 118.540 119.070 -0.057 0.000 2.507 72 H HA 0.317 4.873 4.556 -0.000 0.000 0.271 72 H C 1.121 176.443 175.328 -0.011 0.000 1.224 72 H CA -0.255 55.774 56.048 -0.032 0.000 1.000 72 H CB 0.159 29.902 29.762 -0.031 0.000 1.663 72 H HN 0.053 nan 8.280 nan 0.000 0.548 73 I N -0.056 120.547 120.570 0.054 0.000 2.454 73 I HA -0.220 3.950 4.170 -0.000 0.000 0.254 73 I C 1.126 177.284 176.117 0.068 0.000 1.156 73 I CA 1.353 62.701 61.300 0.080 0.000 1.433 73 I CB 0.269 38.289 38.000 0.034 0.000 1.082 73 I HN 0.429 nan 8.210 nan 0.000 0.432 74 D N 0.189 120.615 120.400 0.043 0.000 2.317 74 D HA -0.100 4.540 4.640 -0.000 0.000 0.211 74 D C 0.176 176.496 176.300 0.034 0.000 0.966 74 D CA 0.961 54.980 54.000 0.032 0.000 0.876 74 D CB 0.090 40.901 40.800 0.018 0.000 0.927 74 D HN 0.330 nan 8.370 nan 0.000 0.519 75 D N -0.193 120.238 120.400 0.050 0.000 2.621 75 D HA 0.177 4.817 4.640 -0.000 0.000 0.274 75 D C 1.120 177.434 176.300 0.023 0.000 1.215 75 D CA -0.246 53.773 54.000 0.031 0.000 0.810 75 D CB 0.074 40.894 40.800 0.033 0.000 1.248 75 D HN -0.108 nan 8.370 nan 0.000 0.517 76 I N 0.772 121.346 120.570 0.008 0.000 2.252 76 I HA -0.133 4.037 4.170 -0.000 0.000 0.245 76 I C 2.430 178.506 176.117 -0.067 0.000 1.102 76 I CA 1.001 62.287 61.300 -0.024 0.000 1.385 76 I CB -0.099 37.873 38.000 -0.048 0.000 1.064 76 I HN 0.326 nan 8.210 nan 0.000 0.414 77 A N 1.057 123.837 122.820 -0.065 0.000 1.940 77 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 77 A C 2.397 179.936 177.584 -0.075 0.000 1.176 77 A CA 2.015 54.005 52.037 -0.078 0.000 0.631 77 A CB -1.367 17.593 19.000 -0.066 0.000 0.814 77 A HN 0.479 nan 8.150 nan 0.000 0.446 78 G N -1.307 107.455 108.800 -0.063 0.000 2.511 78 G HA2 0.182 4.142 3.960 -0.000 0.000 0.217 78 G HA3 0.182 4.142 3.960 -0.000 0.000 0.217 78 G C 1.500 176.334 174.900 -0.110 0.000 1.133 78 G CA 1.095 46.153 45.100 -0.070 0.000 0.792 78 G HN 0.743 nan 8.290 nan 0.000 0.539 79 A N 0.179 122.920 122.820 -0.133 0.000 1.975 79 A HA 0.394 4.714 4.320 -0.000 0.000 0.215 79 A C 1.669 179.159 177.584 -0.157 0.000 1.170 79 A CA 0.423 52.330 52.037 -0.216 0.000 0.656 79 A CB -0.019 18.844 19.000 -0.228 0.000 0.821 79 A HN 0.288 nan 8.150 nan 0.000 0.449 80 L N -0.124 121.027 121.223 -0.119 0.000 3.094 80 L HA 0.226 4.565 4.340 -0.000 0.000 0.254 80 L C 1.365 178.182 176.870 -0.087 0.000 1.298 80 L CA -0.267 54.512 54.840 -0.102 0.000 1.050 80 L CB 0.462 42.449 42.059 -0.119 0.000 1.420 80 L HN 0.160 nan 8.230 nan 0.000 0.548 81 S N 0.365 116.016 115.700 -0.081 0.000 2.343 81 S HA -0.136 4.334 4.470 -0.000 0.000 0.219 81 S C 1.954 176.523 174.600 -0.052 0.000 1.033 81 S CA 1.411 59.569 58.200 -0.069 0.000 1.014 81 S CB 0.065 63.227 63.200 -0.063 0.000 0.915 81 S HN 0.439 nan 8.310 nan 0.000 0.435 82 K N 0.717 121.094 120.400 -0.039 0.000 2.147 82 K HA 0.020 4.339 4.320 -0.000 0.000 0.205 82 K C 1.954 178.555 176.600 0.002 0.000 1.049 82 K CA 0.849 57.123 56.287 -0.021 0.000 0.936 82 K CB -0.298 32.192 32.500 -0.017 0.000 0.722 82 K HN 0.305 nan 8.250 nan 0.000 0.446 83 L N 0.898 122.133 121.223 0.020 0.000 2.141 83 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 83 L C 2.541 179.504 176.870 0.154 0.000 1.094 83 L CA 1.107 56.015 54.840 0.113 0.000 0.763 83 L CB -0.530 41.591 42.059 0.104 0.000 0.908 83 L HN 0.256 nan 8.230 nan 0.000 0.437 84 S N -1.333 114.371 115.700 0.006 0.000 2.382 84 S HA -0.252 4.218 4.470 -0.000 0.000 0.228 84 S C 1.761 176.324 174.600 -0.062 0.000 1.027 84 S CA 1.343 59.504 58.200 -0.064 0.000 0.991 84 S CB -0.373 62.750 63.200 -0.127 0.000 0.823 84 S HN 0.447 nan 8.310 nan 0.000 0.469 85 D N 1.090 121.463 120.400 -0.045 0.000 2.117 85 D HA -0.068 4.572 4.640 -0.000 0.000 0.198 85 D C 1.951 178.225 176.300 -0.043 0.000 0.982 85 D CA 1.105 55.072 54.000 -0.057 0.000 0.828 85 D CB -0.180 40.594 40.800 -0.042 0.000 0.967 85 D HN 0.408 nan 8.370 nan 0.000 0.464 86 L N 0.864 122.073 121.223 -0.023 0.000 2.017 86 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 86 L C 2.338 179.132 176.870 -0.127 0.000 1.073 86 L CA 1.775 56.564 54.840 -0.085 0.000 0.745 86 L CB -0.682 41.301 42.059 -0.127 0.000 0.894 86 L HN 0.121 nan 8.230 nan 0.000 0.432 87 H N -0.963 118.102 119.070 -0.008 0.000 2.372 87 H HA 0.093 4.649 4.556 -0.000 0.000 0.301 87 H C 2.022 177.361 175.328 0.018 0.000 1.065 87 H CA 1.256 57.333 56.048 0.049 0.000 1.364 87 H CB -0.000 29.859 29.762 0.163 0.000 1.406 87 H HN 0.534 nan 8.280 nan 0.000 0.521 88 A N 0.985 123.782 122.820 -0.039 0.000 1.861 88 A HA -0.082 4.238 4.320 -0.000 0.000 0.212 88 A C 2.352 179.843 177.584 -0.155 0.000 1.199 88 A CA 0.759 52.574 52.037 -0.370 0.000 0.613 88 A CB -0.268 18.192 19.000 -0.899 0.000 0.846 88 A HN 0.306 nan 8.150 nan 0.000 0.446 89 Q N -0.653 119.079 119.800 -0.114 0.000 2.008 89 Q HA -0.098 4.242 4.340 -0.000 0.000 0.196 89 Q C 2.239 178.249 176.000 0.017 0.000 0.973 89 Q CA 1.623 57.409 55.803 -0.028 0.000 0.826 89 Q CB -0.147 28.566 28.738 -0.041 0.000 0.894 89 Q HN 0.648 nan 8.270 nan 0.000 0.439 90 K N 0.706 121.103 120.400 -0.004 0.000 2.021 90 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 90 K C 1.933 178.542 176.600 0.015 0.000 1.047 90 K CA 0.769 57.054 56.287 -0.002 0.000 0.943 90 K CB 0.071 32.554 32.500 -0.027 0.000 0.725 90 K HN 0.090 nan 8.250 nan 0.000 0.439 91 L N 0.485 121.713 121.223 0.009 0.000 2.341 91 L HA 0.091 4.431 4.340 -0.000 0.000 0.214 91 L C 0.187 177.144 176.870 0.145 0.000 1.115 91 L CA -0.014 54.848 54.840 0.037 0.000 0.820 91 L CB 0.026 42.056 42.059 -0.049 0.000 0.944 91 L HN 0.211 nan 8.230 nan 0.000 0.452 92 R N 0.288 120.897 120.500 0.181 0.000 3.264 92 R HA -0.130 4.209 4.340 -0.000 0.000 0.251 92 R C -0.652 175.847 176.300 0.330 0.000 0.971 92 R CA 0.162 56.432 56.100 0.284 0.000 0.658 92 R CB -2.712 27.713 30.300 0.208 0.000 1.095 92 R HN 0.086 nan 8.270 nan 0.000 0.443 93 V N 1.482 121.574 119.914 0.296 0.000 2.521 93 V HA -0.001 4.119 4.120 -0.000 0.000 0.286 93 V C 1.295 177.546 176.094 0.261 0.000 1.034 93 V CA -0.291 62.077 62.300 0.113 0.000 1.045 93 V CB 1.156 32.879 31.823 -0.167 0.000 0.974 93 V HN 0.184 nan 8.190 nan 0.000 0.480 94 D N 7.320 127.846 120.400 0.209 0.000 2.472 94 D HA 0.033 4.673 4.640 -0.000 0.000 0.248 94 D C -1.417 174.994 176.300 0.185 0.000 1.174 94 D CA -1.351 52.752 54.000 0.171 0.000 0.883 94 D CB 1.787 42.682 40.800 0.158 0.000 1.149 94 D HN 0.264 nan 8.370 nan 0.000 0.488 95 P HA -0.188 nan 4.420 nan 0.000 0.217 95 P C 1.544 178.997 177.300 0.254 0.000 1.148 95 P CA 1.081 64.385 63.100 0.340 0.000 0.828 95 P CB 0.019 31.815 31.700 0.160 0.000 0.783 96 V N -2.624 117.355 119.914 0.109 0.000 2.594 96 V HA -0.267 3.853 4.120 -0.000 0.000 0.253 96 V C 1.665 177.746 176.094 -0.022 0.000 1.069 96 V CA 2.105 64.427 62.300 0.037 0.000 1.082 96 V CB -1.947 29.879 31.823 0.005 0.000 0.680 96 V HN 0.082 nan 8.190 nan 0.000 0.469 97 N N 0.193 118.848 118.700 -0.075 0.000 2.309 97 N HA 0.017 4.757 4.740 -0.000 0.000 0.182 97 N C 1.532 176.868 175.510 -0.290 0.000 1.018 97 N CA 1.496 54.404 53.050 -0.235 0.000 0.876 97 N CB -0.322 37.953 38.487 -0.353 0.000 0.972 97 N HN 0.549 nan 8.380 nan 0.000 0.434 98 F N 1.488 121.386 119.950 -0.086 0.000 2.186 98 F HA -0.025 4.502 4.527 -0.000 0.000 0.299 98 F C 2.107 177.866 175.800 -0.068 0.000 1.090 98 F CA 0.896 58.843 58.000 -0.089 0.000 1.307 98 F CB -0.125 38.818 39.000 -0.096 0.000 1.019 98 F HN -0.094 nan 8.300 nan 0.000 0.489 99 K N 0.358 120.823 120.400 0.108 0.000 2.097 99 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 99 K C 1.996 178.602 176.600 0.011 0.000 1.049 99 K CA 1.245 57.562 56.287 0.051 0.000 0.933 99 K CB -0.419 32.093 32.500 0.021 0.000 0.717 99 K HN 0.306 nan 8.250 nan 0.000 0.442 100 L N 0.447 121.606 121.223 -0.108 0.000 2.027 100 L HA -0.173 4.167 4.340 -0.000 0.000 0.206 100 L C 2.430 179.280 176.870 -0.032 0.000 1.074 100 L CA 0.567 55.270 54.840 -0.228 0.000 0.745 100 L CB -0.477 41.215 42.059 -0.613 0.000 0.898 100 L HN 0.145 nan 8.230 nan 0.000 0.433 101 L N 0.549 121.744 121.223 -0.047 0.000 2.056 101 L HA -0.042 4.298 4.340 -0.000 0.000 0.207 101 L C 2.382 179.306 176.870 0.091 0.000 1.078 101 L CA 2.014 56.855 54.840 0.001 0.000 0.749 101 L CB -1.166 40.858 42.059 -0.059 0.000 0.901 101 L HN 0.140 nan 8.230 nan 0.000 0.433 102 G N -1.625 107.237 108.800 0.104 0.000 2.476 102 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.218 102 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.218 102 G C 1.590 176.625 174.900 0.226 0.000 1.164 102 G CA 1.173 46.369 45.100 0.160 0.000 0.768 102 G HN 0.623 nan 8.290 nan 0.000 0.560 103 H N -0.016 119.121 119.070 0.112 0.000 2.352 103 H HA -0.093 4.463 4.556 -0.000 0.000 0.299 103 H C 2.447 177.852 175.328 0.129 0.000 1.097 103 H CA 1.787 57.907 56.048 0.120 0.000 1.311 103 H CB -0.682 29.144 29.762 0.107 0.000 1.377 103 H HN 0.270 nan 8.280 nan 0.000 0.504 104 C N -0.190 119.112 119.300 0.003 0.000 2.422 104 C HA -0.082 4.378 4.460 -0.000 0.000 0.279 104 C C 2.651 177.640 174.990 -0.002 0.000 1.305 104 C CA 0.905 59.894 59.018 -0.049 0.000 1.757 104 C CB -1.593 26.180 27.740 0.055 0.000 1.962 104 C HN 0.662 nan 8.230 nan 0.000 0.499 105 F N 1.356 121.282 119.950 -0.041 0.000 2.146 105 F HA -0.064 4.463 4.527 -0.000 0.000 0.298 105 F C 2.097 177.878 175.800 -0.033 0.000 1.096 105 F CA 1.458 59.450 58.000 -0.012 0.000 1.275 105 F CB -0.411 38.615 39.000 0.043 0.000 1.008 105 F HN 0.110 nan 8.300 nan 0.000 0.480 106 L N -0.834 120.369 121.223 -0.033 0.000 2.046 106 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 106 L C 2.384 179.107 176.870 -0.244 0.000 1.077 106 L CA 1.020 55.766 54.840 -0.156 0.000 0.747 106 L CB -1.010 41.008 42.059 -0.068 0.000 0.896 106 L HN 0.014 nan 8.230 nan 0.000 0.432 107 V N -0.502 119.257 119.914 -0.258 0.000 2.332 107 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 107 V C 2.472 178.455 176.094 -0.185 0.000 1.055 107 V CA 1.531 63.692 62.300 -0.232 0.000 1.038 107 V CB -0.248 31.415 31.823 -0.265 0.000 0.651 107 V HN 0.196 nan 8.190 nan 0.000 0.450 108 V N -0.357 119.441 119.914 -0.193 0.000 2.343 108 V HA -0.218 3.901 4.120 -0.000 0.000 0.247 108 V C 2.407 178.420 176.094 -0.135 0.000 1.051 108 V CA 1.910 64.130 62.300 -0.134 0.000 1.036 108 V CB -0.368 31.362 31.823 -0.154 0.000 0.654 108 V HN 0.416 nan 8.190 nan 0.000 0.451 109 V N 0.298 120.036 119.914 -0.294 0.000 2.343 109 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 109 V C 2.695 178.752 176.094 -0.062 0.000 1.051 109 V CA 1.989 64.192 62.300 -0.163 0.000 1.036 109 V CB -1.148 30.494 31.823 -0.303 0.000 0.654 109 V HN 0.562 nan 8.190 nan 0.000 0.451 110 A N -0.245 122.497 122.820 -0.130 0.000 1.902 110 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 110 A C 2.405 179.914 177.584 -0.126 0.000 1.181 110 A CA 2.054 54.025 52.037 -0.110 0.000 0.623 110 A CB -0.706 18.216 19.000 -0.129 0.000 0.818 110 A HN 0.329 nan 8.150 nan 0.000 0.443 111 V N -0.466 119.349 119.914 -0.164 0.000 2.343 111 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 111 V C 2.384 178.236 176.094 -0.403 0.000 1.051 111 V CA 2.166 64.311 62.300 -0.259 0.000 1.036 111 V CB -0.878 30.777 31.823 -0.280 0.000 0.654 111 V HN 0.670 nan 8.190 nan 0.000 0.451 112 H N -2.102 116.726 119.070 -0.403 0.000 2.451 112 H HA 0.170 4.726 4.556 -0.000 0.000 0.294 112 H C 0.256 175.031 175.328 -0.922 0.000 1.028 112 H CA 0.826 56.418 56.048 -0.760 0.000 1.349 112 H CB 0.467 29.553 29.762 -1.125 0.000 1.444 112 H HN 0.454 nan 8.280 nan 0.000 0.538 113 F N 1.355 121.305 119.950 0.000 0.000 2.622 113 F HA 0.281 4.808 4.527 -0.000 0.000 0.338 113 F C -1.825 173.941 175.800 -0.056 0.000 1.334 113 F CA -2.277 55.702 58.000 -0.036 0.000 1.179 113 F CB 1.126 40.091 39.000 -0.057 0.000 1.471 113 F HN -0.061 nan 8.300 nan 0.000 0.576 114 P HA -0.135 nan 4.420 nan 0.000 0.217 114 P C 1.481 178.803 177.300 0.036 0.000 1.150 114 P CA 1.293 64.401 63.100 0.014 0.000 0.832 114 P CB 0.389 32.078 31.700 -0.019 0.000 0.787 115 S N -0.136 115.595 115.700 0.053 0.000 2.402 115 S HA -0.059 4.411 4.470 -0.000 0.000 0.229 115 S C 1.921 176.544 174.600 0.039 0.000 1.021 115 S CA 0.529 58.754 58.200 0.042 0.000 0.974 115 S CB -1.001 62.225 63.200 0.042 0.000 0.800 115 S HN 0.120 nan 8.310 nan 0.000 0.484 116 L N 0.723 121.979 121.223 0.056 0.000 2.027 116 L HA 0.072 4.412 4.340 -0.000 0.000 0.206 116 L C 0.882 177.760 176.870 0.012 0.000 1.074 116 L CA 1.032 55.881 54.840 0.015 0.000 0.745 116 L CB -0.088 41.962 42.059 -0.015 0.000 0.898 116 L HN 0.263 nan 8.230 nan 0.000 0.433 117 L N 1.600 122.838 121.223 0.024 0.000 2.437 117 L HA 0.093 4.433 4.340 -0.000 0.000 0.243 117 L C 0.740 177.638 176.870 0.047 0.000 1.346 117 L CA -0.005 54.845 54.840 0.017 0.000 1.233 117 L CB -0.359 41.684 42.059 -0.028 0.000 1.436 117 L HN 0.212 nan 8.230 nan 0.000 0.416 118 T N -0.256 114.330 114.554 0.052 0.000 2.802 118 T HA 0.191 4.541 4.350 -0.000 0.000 0.305 118 T C -1.445 173.318 174.700 0.104 0.000 1.053 118 T CA -1.183 60.954 62.100 0.062 0.000 1.058 118 T CB 0.525 69.418 68.868 0.043 0.000 0.988 118 T HN 0.237 nan 8.240 nan 0.000 0.539 119 P HA -0.073 nan 4.420 nan 0.000 0.217 119 P C 1.378 178.724 177.300 0.076 0.000 1.148 119 P CA 1.138 64.293 63.100 0.092 0.000 0.828 119 P CB 0.067 31.790 31.700 0.038 0.000 0.783 120 E N -0.848 119.389 120.200 0.061 0.000 2.072 120 E HA -0.087 4.262 4.350 -0.000 0.000 0.190 120 E C 1.908 178.552 176.600 0.074 0.000 0.982 120 E CA 0.863 57.294 56.400 0.051 0.000 0.803 120 E CB -0.393 29.328 29.700 0.034 0.000 0.755 120 E HN 0.035 nan 8.360 nan 0.000 0.453 121 V N 0.630 120.593 119.914 0.083 0.000 2.453 121 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 121 V C 2.177 178.358 176.094 0.145 0.000 1.048 121 V CA 1.961 64.311 62.300 0.083 0.000 1.049 121 V CB -0.606 31.244 31.823 0.046 0.000 0.672 121 V HN 0.392 nan 8.190 nan 0.000 0.457 122 H N 0.479 119.575 119.070 0.043 0.000 2.290 122 H HA -0.212 4.344 4.556 -0.000 0.000 0.298 122 H C 2.269 177.643 175.328 0.078 0.000 1.087 122 H CA 1.608 57.691 56.048 0.060 0.000 1.291 122 H CB 0.064 29.856 29.762 0.051 0.000 1.369 122 H HN 0.410 nan 8.280 nan 0.000 0.492 123 A N 0.032 122.961 122.820 0.181 0.000 1.902 123 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 123 A C 2.576 180.242 177.584 0.136 0.000 1.181 123 A CA 1.804 53.897 52.037 0.092 0.000 0.623 123 A CB -0.747 18.267 19.000 0.024 0.000 0.818 123 A HN 0.510 nan 8.150 nan 0.000 0.443 124 S N -0.154 115.627 115.700 0.135 0.000 2.356 124 S HA -0.072 4.398 4.470 -0.000 0.000 0.223 124 S C 1.837 176.560 174.600 0.204 0.000 1.032 124 S CA 1.343 59.625 58.200 0.138 0.000 1.005 124 S CB -0.441 62.817 63.200 0.097 0.000 0.867 124 S HN 0.503 nan 8.310 nan 0.000 0.449 125 L N 1.093 122.449 121.223 0.221 0.000 2.083 125 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 125 L C 2.373 179.451 176.870 0.346 0.000 1.083 125 L CA 1.570 56.591 54.840 0.303 0.000 0.752 125 L CB -0.585 41.616 42.059 0.236 0.000 0.899 125 L HN 0.352 nan 8.230 nan 0.000 0.433 126 D N 0.039 120.615 120.400 0.293 0.000 2.097 126 D HA -0.199 4.441 4.640 -0.000 0.000 0.195 126 D C 2.162 178.577 176.300 0.191 0.000 0.989 126 D CA 1.309 55.460 54.000 0.252 0.000 0.827 126 D CB 0.205 41.153 40.800 0.247 0.000 0.966 126 D HN 0.106 nan 8.370 nan 0.000 0.456 127 K N -0.702 119.805 120.400 0.180 0.000 2.057 127 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 127 K C 2.076 178.771 176.600 0.158 0.000 1.049 127 K CA 0.921 57.291 56.287 0.138 0.000 0.931 127 K CB -0.361 32.213 32.500 0.123 0.000 0.714 127 K HN 0.234 nan 8.250 nan 0.000 0.440 128 F N 1.613 121.613 119.950 0.083 0.000 2.102 128 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 128 F C 2.032 177.869 175.800 0.061 0.000 1.105 128 F CA 1.040 59.085 58.000 0.075 0.000 1.239 128 F CB -0.406 38.668 39.000 0.123 0.000 0.991 128 F HN -0.289 nan 8.300 nan 0.000 0.474 129 V N 0.935 120.882 119.914 0.055 0.000 2.343 129 V HA -0.307 3.812 4.120 -0.000 0.000 0.247 129 V C 2.460 178.492 176.094 -0.103 0.000 1.051 129 V CA 2.072 64.337 62.300 -0.058 0.000 1.036 129 V CB -0.559 31.357 31.823 0.155 0.000 0.654 129 V HN 0.399 nan 8.190 nan 0.000 0.451 130 L N -0.386 120.820 121.223 -0.028 0.000 2.093 130 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 130 L C 2.681 179.491 176.870 -0.101 0.000 1.085 130 L CA 1.372 56.190 54.840 -0.037 0.000 0.755 130 L CB -0.834 41.230 42.059 0.009 0.000 0.904 130 L HN 0.371 nan 8.230 nan 0.000 0.435 131 A N -0.170 122.573 122.820 -0.128 0.000 1.933 131 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 131 A C 2.343 179.782 177.584 -0.242 0.000 1.175 131 A CA 1.501 53.445 52.037 -0.155 0.000 0.628 131 A CB -0.658 18.273 19.000 -0.115 0.000 0.814 131 A HN 0.189 nan 8.150 nan 0.000 0.444 132 V N -0.171 119.527 119.914 -0.361 0.000 2.358 132 V HA -0.155 3.964 4.120 -0.000 0.000 0.246 132 V C 2.819 178.721 176.094 -0.319 0.000 1.047 132 V CA 1.920 63.992 62.300 -0.380 0.000 1.035 132 V CB -1.356 30.165 31.823 -0.504 0.000 0.658 132 V HN 0.601 nan 8.190 nan 0.000 0.452 133 G N -0.531 108.109 108.800 -0.267 0.000 2.422 133 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.218 133 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.218 133 G C 1.678 176.322 174.900 -0.427 0.000 1.146 133 G CA 1.550 46.448 45.100 -0.336 0.000 0.769 133 G HN 0.477 nan 8.290 nan 0.000 0.547 134 T N 0.742 115.137 114.554 -0.264 0.000 2.777 134 T HA -0.091 4.259 4.350 -0.000 0.000 0.266 134 T C 2.537 177.096 174.700 -0.235 0.000 1.040 134 T CA 1.140 63.114 62.100 -0.209 0.000 1.141 134 T CB -0.213 68.576 68.868 -0.132 0.000 0.868 134 T HN 0.069 nan 8.240 nan 0.000 0.444 135 V N 1.570 121.337 119.914 -0.246 0.000 2.343 135 V HA -0.062 4.057 4.120 -0.000 0.000 0.247 135 V C 2.329 178.253 176.094 -0.283 0.000 1.051 135 V CA 1.384 63.549 62.300 -0.225 0.000 1.036 135 V CB -0.574 31.129 31.823 -0.199 0.000 0.654 135 V HN 0.469 nan 8.190 nan 0.000 0.451 136 L N 0.469 121.443 121.223 -0.416 0.000 2.478 136 L HA -0.028 4.312 4.340 -0.000 0.000 0.223 136 L C 2.033 178.561 176.870 -0.569 0.000 1.140 136 L CA 1.489 56.025 54.840 -0.508 0.000 0.842 136 L CB -0.633 41.006 42.059 -0.700 0.000 0.953 136 L HN 0.555 nan 8.230 nan 0.000 0.452 137 T N -4.974 109.267 114.554 -0.522 0.000 3.085 137 T HA 0.310 4.660 4.350 -0.000 0.000 0.264 137 T C 1.664 176.247 174.700 -0.195 0.000 1.019 137 T CA 0.381 62.289 62.100 -0.320 0.000 0.910 137 T CB 0.617 69.382 68.868 -0.172 0.000 1.059 137 T HN 0.152 nan 8.240 nan 0.000 0.542 138 A N 2.421 125.109 122.820 -0.221 0.000 1.902 138 A HA 0.072 4.392 4.320 -0.000 0.000 0.217 138 A C 1.349 178.863 177.584 -0.116 0.000 1.181 138 A CA 0.856 52.813 52.037 -0.134 0.000 0.623 138 A CB -0.298 18.624 19.000 -0.131 0.000 0.818 138 A HN 0.509 nan 8.150 nan 0.000 0.443 139 K N -0.044 120.226 120.400 -0.217 0.000 2.360 139 K HA 0.323 4.643 4.320 -0.000 0.000 0.235 139 K C -1.412 175.042 176.600 -0.243 0.000 1.077 139 K CA -0.145 56.040 56.287 -0.170 0.000 1.035 139 K CB 0.371 32.786 32.500 -0.142 0.000 1.623 139 K HN 0.380 nan 8.250 nan 0.000 0.462 140 Y N 1.323 121.613 120.300 -0.017 0.000 2.897 140 Y HA 0.193 4.743 4.550 -0.000 0.000 0.372 140 Y C 0.762 176.661 175.900 -0.002 0.000 1.034 140 Y CA -0.533 57.565 58.100 -0.004 0.000 1.627 140 Y CB -0.016 38.443 38.460 -0.000 0.000 1.474 140 Y HN 0.310 nan 8.280 nan 0.000 0.517 141 R N 0.000 120.553 120.500 0.088 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 141 R CA 0.000 56.136 56.100 0.060 0.000 0.921 141 R CB 0.000 30.314 30.300 0.024 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535