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 2p2o_1_A DATA FIRST_RESID 2 DATA SEQUENCE KSEKEKMLAG HLYNPADLEL VKERERARRL VRLYNETLET EYDKRTGLLK DATA SEQUENCE ELFGSTGERL FIEPNFRCDY GYNIHVGENF FMNFDGVILD VCEVRIGDHC DATA SEQUENCE FIGPGVHIYT ATHPLDPHER NSGLEYGKPV VIGHNVWIGG RAVINPGVTI DATA SEQUENCE GDNAVIASGA VVTKDVPANA VVGGNPAKVI KWLK 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.606 176.600 0.010 0.000 0.988 2 K CA 0.000 56.289 56.287 0.003 0.000 0.838 2 K CB 0.000 32.502 32.500 0.002 0.000 1.064 3 S N 0.817 116.516 115.700 -0.002 0.000 2.596 3 S HA 0.104 4.580 4.470 0.010 0.000 0.260 3 S C 0.927 175.537 174.600 0.017 0.000 1.336 3 S CA -0.283 57.921 58.200 0.006 0.000 0.993 3 S CB 0.757 63.951 63.200 -0.009 0.000 0.923 3 S HN 0.568 nan 8.310 nan 0.000 0.567 4 E N 1.026 121.252 120.200 0.042 0.000 2.110 4 E HA -0.136 4.220 4.350 0.010 0.000 0.193 4 E C 1.862 178.462 176.600 0.001 0.000 0.988 4 E CA 1.164 57.615 56.400 0.085 0.000 0.804 4 E CB -0.426 29.360 29.700 0.143 0.000 0.745 4 E HN 0.812 nan 8.360 nan 0.000 0.458 5 K N 1.108 121.483 120.400 -0.043 0.000 2.063 5 K HA -0.201 4.125 4.320 0.010 0.000 0.208 5 K C 1.917 178.422 176.600 -0.157 0.000 1.048 5 K CA 1.576 57.785 56.287 -0.131 0.000 0.928 5 K CB 0.022 32.465 32.500 -0.094 0.000 0.713 5 K HN 0.059 nan 8.250 nan 0.000 0.442 6 E N 0.293 120.429 120.200 -0.107 0.000 2.077 6 E HA -0.176 4.179 4.350 0.010 0.000 0.193 6 E C 1.985 178.497 176.600 -0.147 0.000 0.989 6 E CA 1.442 57.770 56.400 -0.120 0.000 0.800 6 E CB 0.114 29.762 29.700 -0.088 0.000 0.746 6 E HN 0.290 nan 8.360 nan 0.000 0.452 7 K N 0.393 120.739 120.400 -0.090 0.000 2.057 7 K HA -0.123 4.203 4.320 0.010 0.000 0.206 7 K C 2.222 178.776 176.600 -0.077 0.000 1.050 7 K CA 1.232 57.493 56.287 -0.043 0.000 0.935 7 K CB -0.171 32.402 32.500 0.122 0.000 0.715 7 K HN 0.136 nan 8.250 nan 0.000 0.439 8 M N 1.152 120.606 119.600 -0.243 0.000 2.073 8 M HA -0.215 4.271 4.480 0.010 0.000 0.258 8 M C 1.829 177.948 176.300 -0.302 0.000 1.070 8 M CA 1.755 56.710 55.300 -0.574 0.000 1.103 8 M CB -0.092 31.891 32.600 -1.029 0.000 1.321 8 M HN 0.100 nan 8.290 nan 0.000 0.405 9 L N -0.229 120.843 121.223 -0.252 0.000 2.275 9 L HA -0.063 4.283 4.340 0.010 0.000 0.215 9 L C 2.397 179.188 176.870 -0.132 0.000 1.119 9 L CA 0.709 55.448 54.840 -0.169 0.000 0.790 9 L CB -0.778 41.195 42.059 -0.144 0.000 0.919 9 L HN 0.421 nan 8.230 nan 0.000 0.443 10 A N -0.478 122.235 122.820 -0.180 0.000 2.251 10 A HA 0.338 4.664 4.320 0.010 0.000 0.209 10 A C 1.736 179.279 177.584 -0.068 0.000 1.187 10 A CA 0.693 52.594 52.037 -0.228 0.000 0.823 10 A CB -0.200 18.479 19.000 -0.535 0.000 0.846 10 A HN 0.480 nan 8.150 nan 0.000 0.486 11 G N -1.162 107.669 108.800 0.050 0.000 2.141 11 G HA2 -0.211 3.755 3.960 0.010 0.000 0.242 11 G HA3 -0.211 3.755 3.960 0.010 0.000 0.242 11 G C -0.012 175.111 174.900 0.373 0.000 0.982 11 G CA 0.347 45.576 45.100 0.215 0.000 0.662 11 G HN 0.640 nan 8.290 nan 0.000 0.527 12 H N -0.574 118.554 119.070 0.096 0.000 2.495 12 H HA 0.651 5.213 4.556 0.010 0.000 0.350 12 H C 1.282 176.718 175.328 0.181 0.000 1.202 12 H CA -0.969 55.126 56.048 0.078 0.000 1.322 12 H CB 0.502 30.293 29.762 0.048 0.000 1.544 12 H HN 0.218 nan 8.280 nan 0.000 0.565 13 L N 2.198 123.540 121.223 0.198 0.000 2.485 13 L HA 0.064 4.410 4.340 0.010 0.000 0.275 13 L C -0.362 176.669 176.870 0.268 0.000 1.207 13 L CA 0.413 55.361 54.840 0.179 0.000 0.855 13 L CB -0.189 41.885 42.059 0.025 0.000 1.114 13 L HN 0.656 nan 8.230 nan 0.000 0.485 14 Y N 0.857 121.207 120.300 0.084 0.000 2.689 14 Y HA 0.436 4.992 4.550 0.009 0.000 0.333 14 Y C -1.085 174.847 175.900 0.054 0.000 1.208 14 Y CA -1.684 56.454 58.100 0.063 0.000 1.055 14 Y CB 1.179 39.673 38.460 0.058 0.000 1.304 14 Y HN 0.426 nan 8.280 nan 0.000 0.455 15 N N 2.525 121.264 118.700 0.064 0.000 2.485 15 N HA 0.454 5.200 4.740 0.010 0.000 0.243 15 N C -2.350 173.236 175.510 0.127 0.000 0.987 15 N CA -2.885 50.155 53.050 -0.018 0.000 0.940 15 N CB 1.522 40.032 38.487 0.038 0.000 1.122 15 N HN 0.441 nan 8.380 nan 0.000 0.509 16 P HA -0.003 nan 4.420 nan 0.000 0.225 16 P C 0.523 177.915 177.300 0.153 0.000 1.148 16 P CA 0.621 63.859 63.100 0.230 0.000 0.779 16 P CB 0.225 32.001 31.700 0.127 0.000 0.780 17 A N -0.320 122.550 122.820 0.082 0.000 2.209 17 A HA -0.069 4.257 4.320 0.010 0.000 0.212 17 A C 0.848 178.479 177.584 0.077 0.000 1.158 17 A CA 0.113 52.188 52.037 0.064 0.000 0.742 17 A CB -1.506 17.514 19.000 0.034 0.000 0.790 17 A HN 0.172 nan 8.150 nan 0.000 0.472 18 D N -0.564 119.899 120.400 0.106 0.000 2.583 18 D HA 0.071 4.717 4.640 0.010 0.000 0.232 18 D C 1.037 177.392 176.300 0.092 0.000 1.128 18 D CA -0.145 53.914 54.000 0.099 0.000 0.859 18 D CB 0.378 41.253 40.800 0.126 0.000 1.169 18 D HN 0.005 nan 8.370 nan 0.000 0.481 19 L N 3.579 124.843 121.223 0.068 0.000 2.042 19 L HA -0.131 4.215 4.340 0.010 0.000 0.210 19 L C 2.144 179.057 176.870 0.071 0.000 1.076 19 L CA 1.757 56.633 54.840 0.060 0.000 0.749 19 L CB -1.121 40.964 42.059 0.043 0.000 0.893 19 L HN 0.737 nan 8.230 nan 0.000 0.432 20 E N -0.552 119.692 120.200 0.073 0.000 2.051 20 E HA -0.215 4.141 4.350 0.010 0.000 0.192 20 E C 2.337 179.014 176.600 0.129 0.000 0.991 20 E CA 1.083 57.531 56.400 0.080 0.000 0.799 20 E CB -0.083 29.651 29.700 0.057 0.000 0.748 20 E HN 0.451 nan 8.360 nan 0.000 0.449 21 L N 0.296 121.614 121.223 0.157 0.000 2.046 21 L HA -0.173 4.173 4.340 0.010 0.000 0.208 21 L C 2.566 179.580 176.870 0.240 0.000 1.077 21 L CA 0.742 55.744 54.840 0.271 0.000 0.747 21 L CB -0.394 41.834 42.059 0.281 0.000 0.896 21 L HN 0.127 nan 8.230 nan 0.000 0.432 22 V N 0.228 120.229 119.914 0.144 0.000 2.287 22 V HA -0.356 3.770 4.120 0.010 0.000 0.248 22 V C 2.566 178.699 176.094 0.064 0.000 1.053 22 V CA 2.148 64.496 62.300 0.081 0.000 1.027 22 V CB -0.609 31.250 31.823 0.059 0.000 0.646 22 V HN 0.450 nan 8.190 nan 0.000 0.447 23 K N -0.086 120.362 120.400 0.079 0.000 2.063 23 K HA -0.228 4.098 4.320 0.010 0.000 0.208 23 K C 2.159 178.811 176.600 0.087 0.000 1.048 23 K CA 1.884 58.212 56.287 0.068 0.000 0.928 23 K CB -0.144 32.397 32.500 0.068 0.000 0.713 23 K HN 0.579 nan 8.250 nan 0.000 0.442 24 E N -0.061 120.231 120.200 0.154 0.000 2.077 24 E HA -0.165 4.191 4.350 0.010 0.000 0.193 24 E C 2.187 178.838 176.600 0.086 0.000 0.989 24 E CA 0.936 57.473 56.400 0.229 0.000 0.800 24 E CB 0.043 30.020 29.700 0.462 0.000 0.746 24 E HN 0.273 nan 8.360 nan 0.000 0.452 25 R N 0.797 121.267 120.500 -0.051 0.000 2.096 25 R HA -0.146 4.200 4.340 0.010 0.000 0.235 25 R C 2.161 178.383 176.300 -0.130 0.000 1.127 25 R CA 1.211 57.150 56.100 -0.268 0.000 0.968 25 R CB -0.155 29.956 30.300 -0.315 0.000 0.861 25 R HN 0.250 nan 8.270 nan 0.000 0.440 26 E N 0.074 120.244 120.200 -0.049 0.000 2.072 26 E HA -0.181 4.175 4.350 0.010 0.000 0.191 26 E C 2.088 178.681 176.600 -0.010 0.000 0.985 26 E CA 0.865 57.250 56.400 -0.026 0.000 0.801 26 E CB -0.024 29.674 29.700 -0.003 0.000 0.750 26 E HN 0.172 nan 8.360 nan 0.000 0.452 27 R N 0.469 120.977 120.500 0.013 0.000 2.096 27 R HA -0.108 4.237 4.340 0.010 0.000 0.235 27 R C 2.201 178.512 176.300 0.020 0.000 1.127 27 R CA 1.257 57.375 56.100 0.030 0.000 0.968 27 R CB -0.153 30.186 30.300 0.065 0.000 0.861 27 R HN 0.145 nan 8.270 nan 0.000 0.440 28 A N 0.590 123.408 122.820 -0.003 0.000 1.902 28 A HA -0.160 4.166 4.320 0.010 0.000 0.217 28 A C 2.106 179.676 177.584 -0.023 0.000 1.181 28 A CA 1.437 53.462 52.037 -0.020 0.000 0.623 28 A CB -0.360 18.587 19.000 -0.090 0.000 0.818 28 A HN 0.295 nan 8.150 nan 0.000 0.443 29 R N -1.044 119.429 120.500 -0.045 0.000 2.115 29 R HA -0.039 4.307 4.340 0.010 0.000 0.230 29 R C 2.467 178.765 176.300 -0.002 0.000 1.111 29 R CA 1.239 57.319 56.100 -0.034 0.000 0.976 29 R CB -0.271 29.997 30.300 -0.053 0.000 0.870 29 R HN 0.566 nan 8.270 nan 0.000 0.445 30 R N 0.964 121.465 120.500 0.002 0.000 2.080 30 R HA -0.132 4.214 4.340 0.010 0.000 0.236 30 R C 2.059 178.375 176.300 0.027 0.000 1.137 30 R CA 1.492 57.600 56.100 0.014 0.000 0.943 30 R CB -0.304 30.005 30.300 0.014 0.000 0.846 30 R HN 0.210 nan 8.270 nan 0.000 0.431 31 L N 0.228 121.468 121.223 0.029 0.000 2.083 31 L HA -0.158 4.188 4.340 0.010 0.000 0.209 31 L C 2.465 179.378 176.870 0.073 0.000 1.083 31 L CA 0.875 55.738 54.840 0.038 0.000 0.752 31 L CB -0.269 41.800 42.059 0.017 0.000 0.899 31 L HN 0.117 nan 8.230 nan 0.000 0.433 32 V N -0.141 119.819 119.914 0.075 0.000 2.427 32 V HA -0.273 3.853 4.120 0.010 0.000 0.248 32 V C 2.668 178.847 176.094 0.141 0.000 1.051 32 V CA 1.801 64.180 62.300 0.130 0.000 1.048 32 V CB -0.589 31.289 31.823 0.093 0.000 0.666 32 V HN 0.463 nan 8.190 nan 0.000 0.456 33 R N 0.028 120.576 120.500 0.079 0.000 2.073 33 R HA -0.148 4.198 4.340 0.010 0.000 0.234 33 R C 2.296 178.633 176.300 0.061 0.000 1.134 33 R CA 1.772 57.907 56.100 0.059 0.000 0.952 33 R CB -0.358 29.960 30.300 0.031 0.000 0.850 33 R HN 0.435 nan 8.270 nan 0.000 0.433 34 L N -0.330 120.929 121.223 0.060 0.000 2.042 34 L HA -0.223 4.123 4.340 0.010 0.000 0.210 34 L C 2.446 179.345 176.870 0.049 0.000 1.076 34 L CA 1.487 56.353 54.840 0.043 0.000 0.749 34 L CB -0.641 41.442 42.059 0.040 0.000 0.893 34 L HN 0.297 nan 8.230 nan 0.000 0.432 35 Y N 1.234 121.522 120.300 -0.021 0.000 2.114 35 Y HA -0.235 4.320 4.550 0.008 0.000 0.284 35 Y C 2.513 178.402 175.900 -0.018 0.000 1.143 35 Y CA 1.719 59.798 58.100 -0.036 0.000 1.135 35 Y CB -0.143 38.289 38.460 -0.047 0.000 0.980 35 Y HN 0.197 nan 8.280 nan 0.000 0.499 36 N N 0.501 119.280 118.700 0.133 0.000 2.381 36 N HA -0.131 4.615 4.740 0.010 0.000 0.182 36 N C 1.297 176.793 175.510 -0.023 0.000 1.025 36 N CA 1.421 54.516 53.050 0.075 0.000 0.888 36 N CB -0.209 38.356 38.487 0.129 0.000 0.965 36 N HN 0.598 nan 8.380 nan 0.000 0.438 37 E N -0.058 120.120 120.200 -0.036 0.000 2.435 37 E HA -0.017 4.339 4.350 0.010 0.000 0.195 37 E C 0.303 176.848 176.600 -0.091 0.000 1.029 37 E CA 0.110 56.481 56.400 -0.047 0.000 0.865 37 E CB 0.126 29.812 29.700 -0.024 0.000 0.833 37 E HN 0.368 nan 8.360 nan 0.000 0.510 38 T N -0.488 113.966 114.554 -0.166 0.000 2.903 38 T HA 0.168 4.524 4.350 0.010 0.000 0.314 38 T C 0.600 175.200 174.700 -0.167 0.000 1.078 38 T CA -0.367 61.619 62.100 -0.190 0.000 1.114 38 T CB 0.874 69.558 68.868 -0.307 0.000 0.987 38 T HN -0.068 nan 8.240 nan 0.000 0.548 39 L N 2.473 123.613 121.223 -0.139 0.000 2.472 39 L HA 0.199 4.545 4.340 0.010 0.000 0.260 39 L C 2.194 178.967 176.870 -0.162 0.000 1.209 39 L CA -0.788 53.981 54.840 -0.118 0.000 0.817 39 L CB 0.375 42.376 42.059 -0.096 0.000 1.106 39 L HN 0.862 nan 8.230 nan 0.000 0.479 40 E N 0.039 120.169 120.200 -0.116 0.000 2.338 40 E HA -0.150 4.206 4.350 0.010 0.000 0.197 40 E C 1.277 177.661 176.600 -0.360 0.000 1.007 40 E CA 1.446 57.778 56.400 -0.114 0.000 0.849 40 E CB -0.459 29.250 29.700 0.014 0.000 0.774 40 E HN 0.832 nan 8.360 nan 0.000 0.506 41 T N -1.630 112.710 114.554 -0.358 0.000 3.060 41 T HA 0.118 4.474 4.350 0.010 0.000 0.249 41 T C 0.830 175.207 174.700 -0.537 0.000 1.079 41 T CA -0.238 61.583 62.100 -0.465 0.000 1.013 41 T CB -0.085 68.701 68.868 -0.136 0.000 0.975 41 T HN 0.081 nan 8.240 nan 0.000 0.518 42 E N 1.237 121.187 120.200 -0.417 0.000 2.392 42 E HA 0.172 4.528 4.350 0.010 0.000 0.307 42 E C -0.147 176.365 176.600 -0.146 0.000 1.505 42 E CA -0.354 55.916 56.400 -0.216 0.000 1.716 42 E CB -0.132 29.477 29.700 -0.151 0.000 1.450 42 E HN 0.559 nan 8.360 nan 0.000 0.484 43 Y N 0.612 120.955 120.300 0.071 0.000 2.163 43 Y HA -0.203 4.352 4.550 0.009 0.000 0.288 43 Y C 1.953 177.911 175.900 0.097 0.000 1.136 43 Y CA 0.971 59.145 58.100 0.123 0.000 1.147 43 Y CB -0.035 38.486 38.460 0.101 0.000 0.987 43 Y HN 0.238 nan 8.280 nan 0.000 0.509 44 D N 0.063 120.592 120.400 0.216 0.000 2.144 44 D HA -0.162 4.484 4.640 0.010 0.000 0.199 44 D C 2.050 178.401 176.300 0.086 0.000 0.984 44 D CA 1.259 55.337 54.000 0.131 0.000 0.834 44 D CB -0.236 40.621 40.800 0.096 0.000 0.955 44 D HN 0.296 nan 8.370 nan 0.000 0.465 45 K N 0.747 121.179 120.400 0.052 0.000 2.057 45 K HA -0.084 4.242 4.320 0.010 0.000 0.206 45 K C 2.147 178.769 176.600 0.036 0.000 1.050 45 K CA 0.757 57.058 56.287 0.022 0.000 0.935 45 K CB 0.197 32.686 32.500 -0.017 0.000 0.715 45 K HN -0.045 nan 8.250 nan 0.000 0.439 46 R N -0.111 120.410 120.500 0.035 0.000 2.080 46 R HA -0.107 4.239 4.340 0.010 0.000 0.236 46 R C 2.356 178.777 176.300 0.202 0.000 1.137 46 R CA 2.155 58.321 56.100 0.111 0.000 0.943 46 R CB -0.624 29.703 30.300 0.046 0.000 0.846 46 R HN 0.272 nan 8.270 nan 0.000 0.431 47 T N -0.172 114.477 114.554 0.158 0.000 2.665 47 T HA -0.170 4.185 4.350 0.010 0.000 0.268 47 T C 1.890 176.609 174.700 0.031 0.000 1.035 47 T CA 1.608 63.770 62.100 0.103 0.000 1.151 47 T CB -0.654 68.284 68.868 0.117 0.000 0.862 47 T HN 0.564 nan 8.240 nan 0.000 0.438 48 G N 0.968 109.791 108.800 0.037 0.000 2.422 48 G HA2 -0.110 3.856 3.960 0.010 0.000 0.218 48 G HA3 -0.110 3.856 3.960 0.010 0.000 0.218 48 G C 1.545 176.434 174.900 -0.019 0.000 1.146 48 G CA 0.417 45.523 45.100 0.009 0.000 0.769 48 G HN 0.427 nan 8.290 nan 0.000 0.547 49 L N -0.121 121.104 121.223 0.004 0.000 2.017 49 L HA -0.042 4.304 4.340 0.010 0.000 0.208 49 L C 2.926 179.689 176.870 -0.177 0.000 1.073 49 L CA 0.797 55.627 54.840 -0.017 0.000 0.745 49 L CB -0.349 41.784 42.059 0.123 0.000 0.894 49 L HN 0.201 nan 8.230 nan 0.000 0.432 50 L N -0.647 120.401 121.223 -0.292 0.000 2.083 50 L HA -0.215 4.131 4.340 0.010 0.000 0.209 50 L C 2.486 179.046 176.870 -0.516 0.000 1.083 50 L CA 1.286 55.712 54.840 -0.690 0.000 0.752 50 L CB -0.491 41.072 42.059 -0.826 0.000 0.899 50 L HN 0.205 nan 8.230 nan 0.000 0.433 51 K N -0.250 120.014 120.400 -0.227 0.000 2.288 51 K HA -0.171 4.155 4.320 0.010 0.000 0.201 51 K C 1.971 178.530 176.600 -0.068 0.000 1.048 51 K CA 0.854 57.078 56.287 -0.105 0.000 0.956 51 K CB 0.064 32.541 32.500 -0.038 0.000 0.746 51 K HN 0.337 nan 8.250 nan 0.000 0.461 52 E N 0.832 120.982 120.200 -0.083 0.000 2.086 52 E HA -0.131 4.225 4.350 0.010 0.000 0.190 52 E C 1.981 178.560 176.600 -0.035 0.000 0.975 52 E CA 0.312 56.689 56.400 -0.039 0.000 0.813 52 E CB 0.161 29.845 29.700 -0.027 0.000 0.768 52 E HN 0.081 nan 8.360 nan 0.000 0.457 53 L N 0.680 121.827 121.223 -0.125 0.000 2.005 53 L HA -0.000 4.346 4.340 0.010 0.000 0.207 53 L C 0.403 177.329 176.870 0.094 0.000 1.072 53 L CA 1.256 56.048 54.840 -0.080 0.000 0.744 53 L CB -0.382 41.524 42.059 -0.255 0.000 0.895 53 L HN -0.030 nan 8.230 nan 0.000 0.433 54 F N -0.181 119.701 119.950 -0.112 0.000 2.444 54 F HA 0.328 4.860 4.527 0.008 0.000 0.331 54 F C 1.812 177.521 175.800 -0.152 0.000 1.167 54 F CA -0.786 57.114 58.000 -0.168 0.000 1.262 54 F CB -0.325 38.531 39.000 -0.239 0.000 1.196 54 F HN 0.012 nan 8.300 nan 0.000 0.583 55 G N 0.334 109.070 108.800 -0.107 0.000 2.418 55 G HA2 0.066 4.032 3.960 0.010 0.000 0.217 55 G HA3 0.066 4.032 3.960 0.010 0.000 0.217 55 G C -0.106 174.780 174.900 -0.024 0.000 1.158 55 G CA 1.061 46.055 45.100 -0.177 0.000 0.771 55 G HN 0.674 nan 8.290 nan 0.000 0.545 56 S N -1.985 113.687 115.700 -0.047 0.000 2.565 56 S HA 0.649 5.125 4.470 0.010 0.000 0.269 56 S C -0.794 173.843 174.600 0.062 0.000 1.153 56 S CA 0.021 58.281 58.200 0.099 0.000 0.835 56 S CB 2.072 65.400 63.200 0.214 0.000 1.122 56 S HN 0.871 nan 8.310 nan 0.000 0.462 57 T N -1.656 112.937 114.554 0.064 0.000 2.816 57 T HA 0.833 5.189 4.350 0.010 0.000 0.299 57 T C 0.481 175.207 174.700 0.042 0.000 1.230 57 T CA -0.305 61.826 62.100 0.052 0.000 1.007 57 T CB 1.009 69.921 68.868 0.073 0.000 1.289 57 T HN 1.288 nan 8.240 nan 0.000 0.508 58 G N -0.016 108.808 108.800 0.039 0.000 2.494 58 G HA2 0.409 4.375 3.960 0.010 0.000 0.270 58 G HA3 0.409 4.375 3.960 0.010 0.000 0.270 58 G C 0.641 175.564 174.900 0.038 0.000 1.423 58 G CA -0.416 44.702 45.100 0.030 0.000 1.055 58 G HN 0.775 nan 8.290 nan 0.000 0.536 59 E N -0.060 120.158 120.200 0.031 0.000 2.072 59 E HA -0.034 4.322 4.350 0.010 0.000 0.191 59 E C 0.882 177.513 176.600 0.051 0.000 0.985 59 E CA 0.930 57.351 56.400 0.035 0.000 0.801 59 E CB 0.102 29.818 29.700 0.026 0.000 0.750 59 E HN 0.277 nan 8.360 nan 0.000 0.452 60 R N 0.117 120.656 120.500 0.064 0.000 2.621 60 R HA 0.612 4.958 4.340 0.010 0.000 0.292 60 R C -0.385 176.000 176.300 0.142 0.000 0.969 60 R CA -0.446 55.709 56.100 0.091 0.000 0.887 60 R CB 1.920 32.262 30.300 0.069 0.000 1.180 60 R HN -0.018 nan 8.270 nan 0.000 0.450 61 L N -0.753 120.586 121.223 0.194 0.000 2.622 61 L HA 0.739 5.085 4.340 0.010 0.000 0.258 61 L C -1.691 175.395 176.870 0.359 0.000 0.996 61 L CA -1.011 54.000 54.840 0.286 0.000 0.858 61 L CB 2.293 44.535 42.059 0.304 0.000 1.449 61 L HN 0.601 nan 8.230 nan 0.000 0.411 62 F N 2.257 122.326 119.950 0.199 0.000 2.604 62 F HA 0.769 5.300 4.527 0.007 0.000 0.316 62 F C -1.736 174.116 175.800 0.087 0.000 1.136 62 F CA -0.409 57.712 58.000 0.202 0.000 0.989 62 F CB 1.714 40.877 39.000 0.272 0.000 1.258 62 F HN 0.429 nan 8.300 nan 0.000 0.451 63 I N 5.246 125.442 120.570 -0.623 0.000 2.499 63 I HA 0.283 4.459 4.170 0.010 0.000 0.288 63 I C -0.735 175.024 176.117 -0.597 0.000 1.048 63 I CA -0.926 60.050 61.300 -0.541 0.000 1.062 63 I CB 1.885 39.632 38.000 -0.422 0.000 1.238 63 I HN 0.421 nan 8.210 nan 0.000 0.426 64 E N 6.969 126.889 120.200 -0.467 0.000 2.324 64 E HA 0.238 4.593 4.350 0.010 0.000 0.271 64 E C -2.297 174.353 176.600 0.084 0.000 1.028 64 E CA -1.587 54.693 56.400 -0.201 0.000 0.890 64 E CB 0.737 30.238 29.700 -0.331 0.000 1.004 64 E HN 0.213 nan 8.360 nan 0.000 0.431 65 P HA -0.031 nan 4.420 nan 0.000 0.268 65 P C -0.250 177.223 177.300 0.289 0.000 1.208 65 P CA -0.009 63.233 63.100 0.236 0.000 0.777 65 P CB 0.547 32.323 31.700 0.128 0.000 0.875 66 N N 1.199 120.037 118.700 0.229 0.000 2.525 66 N HA 0.253 4.999 4.740 0.010 0.000 0.271 66 N C -0.689 174.975 175.510 0.258 0.000 1.194 66 N CA 0.150 53.323 53.050 0.205 0.000 0.964 66 N CB -0.061 38.500 38.487 0.124 0.000 1.126 66 N HN 0.334 nan 8.380 nan 0.000 0.452 67 F N 1.456 121.462 119.950 0.093 0.000 2.546 67 F HA 0.540 5.071 4.527 0.008 0.000 0.320 67 F C -0.524 175.281 175.800 0.008 0.000 1.076 67 F CA -0.806 57.214 58.000 0.032 0.000 0.928 67 F CB 1.204 40.188 39.000 -0.026 0.000 1.189 67 F HN 0.203 nan 8.300 nan 0.000 0.465 68 R N 3.964 123.919 120.500 -0.910 0.000 2.673 68 R HA 0.678 5.024 4.340 0.010 0.000 0.281 68 R C -1.383 174.353 176.300 -0.939 0.000 0.991 68 R CA -0.586 55.115 56.100 -0.666 0.000 0.896 68 R CB 0.998 31.071 30.300 -0.378 0.000 1.201 68 R HN 0.953 nan 8.270 nan 0.000 0.457 69 C N -1.504 117.502 119.300 -0.490 0.000 3.323 69 C HA 0.545 5.011 4.460 0.010 0.000 0.324 69 C C 0.485 175.340 174.990 -0.225 0.000 1.428 69 C CA -0.715 58.114 59.018 -0.315 0.000 1.368 69 C CB 1.784 29.462 27.740 -0.103 0.000 1.731 69 C HN 0.750 nan 8.230 nan 0.000 0.455 70 D N -0.891 119.382 120.400 -0.211 0.000 2.269 70 D HA 0.132 4.778 4.640 0.010 0.000 0.220 70 D C 1.040 176.958 176.300 -0.636 0.000 0.962 70 D CA 1.709 55.486 54.000 -0.372 0.000 0.884 70 D CB 0.063 40.696 40.800 -0.279 0.000 1.023 70 D HN 0.775 nan 8.370 nan 0.000 0.484 71 Y N -1.193 118.959 120.300 -0.247 0.000 2.585 71 Y HA 0.291 4.847 4.550 0.010 0.000 0.272 71 Y C 1.889 177.549 175.900 -0.400 0.000 1.119 71 Y CA 0.491 58.325 58.100 -0.442 0.000 1.255 71 Y CB 0.935 38.876 38.460 -0.866 0.000 1.284 71 Y HN 0.077 nan 8.280 nan 0.000 0.499 72 G N 0.652 109.385 108.800 -0.111 0.000 2.812 72 G HA2 -0.466 3.500 3.960 0.010 0.000 0.219 72 G HA3 -0.466 3.500 3.960 0.010 0.000 0.219 72 G C 1.116 176.037 174.900 0.034 0.000 1.275 72 G CA 0.711 45.855 45.100 0.073 0.000 0.769 72 G HN 0.446 nan 8.290 nan 0.000 0.527 73 Y N 1.521 121.872 120.300 0.085 0.000 2.497 73 Y HA 0.287 4.844 4.550 0.011 0.000 0.292 73 Y C 1.937 177.765 175.900 -0.121 0.000 1.137 73 Y CA 1.044 59.137 58.100 -0.013 0.000 1.285 73 Y CB -0.645 37.825 38.460 0.018 0.000 0.991 73 Y HN 0.281 nan 8.280 nan 0.000 0.556 74 N N 0.849 119.516 118.700 -0.055 0.000 2.461 74 N HA 0.107 4.853 4.740 0.010 0.000 0.188 74 N C -0.292 175.121 175.510 -0.161 0.000 1.134 74 N CA 0.325 53.368 53.050 -0.011 0.000 0.878 74 N CB 0.097 38.556 38.487 -0.047 0.000 0.972 74 N HN 0.387 nan 8.380 nan 0.000 0.456 75 I N 1.345 121.685 120.570 -0.383 0.000 2.331 75 I HA 0.106 4.282 4.170 0.010 0.000 0.292 75 I C -0.169 175.460 176.117 -0.813 0.000 0.998 75 I CA -0.267 60.682 61.300 -0.584 0.000 1.267 75 I CB 0.693 38.161 38.000 -0.887 0.000 1.386 75 I HN -0.047 nan 8.210 nan 0.000 0.476 76 H N 5.973 124.827 119.070 -0.359 0.000 2.744 76 H HA 0.507 5.069 4.556 0.010 0.000 0.339 76 H C -0.891 174.242 175.328 -0.325 0.000 1.004 76 H CA -0.597 55.298 56.048 -0.253 0.000 1.257 76 H CB 2.193 31.871 29.762 -0.140 0.000 1.552 76 H HN 0.399 nan 8.280 nan 0.000 0.522 77 V N 0.774 120.540 119.914 -0.246 0.000 2.823 77 V HA 0.878 5.004 4.120 0.010 0.000 0.312 77 V C 0.401 176.442 176.094 -0.090 0.000 1.072 77 V CA -0.705 61.409 62.300 -0.310 0.000 0.937 77 V CB 1.747 33.087 31.823 -0.804 0.000 1.013 77 V HN 0.775 nan 8.190 nan 0.000 0.430 78 G N 1.760 110.552 108.800 -0.013 0.000 2.510 78 G HA2 0.467 4.433 3.960 0.010 0.000 0.280 78 G HA3 0.467 4.433 3.960 0.010 0.000 0.280 78 G C -0.224 174.688 174.900 0.020 0.000 1.386 78 G CA -0.680 44.437 45.100 0.027 0.000 1.047 78 G HN 0.848 nan 8.290 nan 0.000 0.527 79 E N 0.010 120.170 120.200 -0.067 0.000 2.413 79 E HA -0.030 4.326 4.350 0.010 0.000 0.263 79 E C 0.215 176.754 176.600 -0.101 0.000 1.015 79 E CA 0.347 56.682 56.400 -0.109 0.000 0.916 79 E CB 0.177 29.745 29.700 -0.219 0.000 0.947 79 E HN 0.547 nan 8.360 nan 0.000 0.440 80 N N 0.394 119.098 118.700 0.007 0.000 2.721 80 N HA -0.266 4.480 4.740 0.010 0.000 0.249 80 N C -0.576 174.973 175.510 0.066 0.000 1.072 80 N CA 0.120 53.198 53.050 0.045 0.000 0.710 80 N CB -1.390 37.132 38.487 0.060 0.000 0.993 80 N HN 0.383 nan 8.380 nan 0.000 0.547 81 F N 1.305 121.252 119.950 -0.004 0.000 2.529 81 F HA 0.385 4.919 4.527 0.012 0.000 0.365 81 F C 0.100 175.970 175.800 0.116 0.000 1.102 81 F CA -0.110 57.898 58.000 0.014 0.000 1.271 81 F CB 0.348 39.360 39.000 0.021 0.000 1.120 81 F HN 0.083 nan 8.300 nan 0.000 0.579 82 F N 8.751 128.196 119.950 -0.841 0.000 2.547 82 F HA 0.548 5.079 4.527 0.006 0.000 0.316 82 F C -1.421 173.952 175.800 -0.711 0.000 1.121 82 F CA -1.014 56.678 58.000 -0.513 0.000 0.911 82 F CB 1.369 40.275 39.000 -0.158 0.000 1.179 82 F HN 0.512 nan 8.300 nan 0.000 0.443 83 M N 6.425 125.198 119.600 -1.379 0.000 2.263 83 M HA 0.356 4.842 4.480 0.010 0.000 0.295 83 M C -1.352 174.283 176.300 -1.108 0.000 1.028 83 M CA -0.549 54.166 55.300 -0.976 0.000 0.921 83 M CB 1.164 33.544 32.600 -0.367 0.000 1.601 83 M HN 0.710 nan 8.290 nan 0.000 0.440 84 N N 2.116 120.335 118.700 -0.800 0.000 2.366 84 N HA 0.376 5.122 4.740 0.010 0.000 0.277 84 N C -0.984 174.410 175.510 -0.195 0.000 1.275 84 N CA -0.093 52.658 53.050 -0.499 0.000 0.964 84 N CB 0.473 38.923 38.487 -0.062 0.000 1.167 84 N HN 0.492 nan 8.380 nan 0.000 0.568 85 F N 0.972 120.968 119.950 0.077 0.000 2.642 85 F HA -0.031 4.502 4.527 0.009 0.000 0.371 85 F C 1.174 177.028 175.800 0.091 0.000 1.120 85 F CA 0.521 58.575 58.000 0.090 0.000 1.331 85 F CB -0.123 38.941 39.000 0.106 0.000 1.044 85 F HN 0.412 nan 8.300 nan 0.000 0.594 86 D N 0.094 120.671 120.400 0.295 0.000 2.873 86 D HA -0.125 4.521 4.640 0.010 0.000 0.228 86 D C 0.309 176.706 176.300 0.162 0.000 1.122 86 D CA 0.965 55.089 54.000 0.206 0.000 0.758 86 D CB -1.378 39.538 40.800 0.194 0.000 1.094 86 D HN 0.836 nan 8.370 nan 0.000 0.434 87 G N -0.703 108.188 108.800 0.153 0.000 2.476 87 G HA2 0.540 4.506 3.960 0.010 0.000 0.269 87 G HA3 0.540 4.506 3.960 0.010 0.000 0.269 87 G C 0.010 174.819 174.900 -0.151 0.000 1.195 87 G CA -0.373 44.783 45.100 0.094 0.000 0.843 87 G HN 0.154 nan 8.290 nan 0.000 0.545 88 V N 2.310 122.043 119.914 -0.302 0.000 2.531 88 V HA 0.427 4.553 4.120 0.010 0.000 0.301 88 V C -0.306 175.584 176.094 -0.340 0.000 1.034 88 V CA -0.494 61.499 62.300 -0.512 0.000 0.865 88 V CB 1.622 32.955 31.823 -0.817 0.000 0.995 88 V HN 0.628 nan 8.190 nan 0.000 0.424 89 I N 5.733 126.104 120.570 -0.332 0.000 2.448 89 I HA 0.391 4.567 4.170 0.010 0.000 0.281 89 I C -0.576 175.475 176.117 -0.109 0.000 1.027 89 I CA -0.385 60.830 61.300 -0.141 0.000 1.111 89 I CB 1.689 39.661 38.000 -0.047 0.000 1.236 89 I HN 0.359 nan 8.210 nan 0.000 0.452 90 L N 6.460 127.685 121.223 0.004 0.000 2.302 90 L HA 0.217 4.563 4.340 0.010 0.000 0.285 90 L C 0.047 176.933 176.870 0.026 0.000 1.090 90 L CA -0.322 54.524 54.840 0.010 0.000 0.866 90 L CB 0.092 42.184 42.059 0.056 0.000 1.244 90 L HN 0.631 nan 8.230 nan 0.000 0.435 91 D N 3.053 123.458 120.400 0.008 0.000 3.133 91 D HA 0.036 4.682 4.640 0.010 0.000 0.288 91 D C 1.054 177.394 176.300 0.067 0.000 1.346 91 D CA -0.411 53.593 54.000 0.007 0.000 0.934 91 D CB 1.012 41.780 40.800 -0.055 0.000 1.042 91 D HN 0.169 nan 8.370 nan 0.000 0.506 92 V N -0.217 119.749 119.914 0.087 0.000 2.407 92 V HA -0.160 3.966 4.120 0.010 0.000 0.248 92 V C 1.260 177.292 176.094 -0.103 0.000 1.055 92 V CA 1.147 63.467 62.300 0.033 0.000 1.049 92 V CB -0.097 31.780 31.823 0.090 0.000 0.662 92 V HN 0.578 nan 8.190 nan 0.000 0.455 93 C N -1.459 117.816 119.300 -0.042 0.000 2.710 93 C HA 0.408 4.874 4.460 0.010 0.000 0.367 93 C C 0.407 175.390 174.990 -0.011 0.000 1.315 93 C CA -1.234 57.762 59.018 -0.037 0.000 1.764 93 C CB 1.271 29.004 27.740 -0.012 0.000 2.182 93 C HN 0.418 nan 8.230 nan 0.000 0.491 94 E N 0.419 120.625 120.200 0.010 0.000 2.413 94 E HA 0.261 4.617 4.350 0.010 0.000 0.263 94 E C -1.150 175.461 176.600 0.019 0.000 1.015 94 E CA 0.283 56.712 56.400 0.047 0.000 0.916 94 E CB 0.551 30.276 29.700 0.043 0.000 0.947 94 E HN 0.334 nan 8.360 nan 0.000 0.440 95 V N 4.708 124.630 119.914 0.013 0.000 2.380 95 V HA 0.250 4.375 4.120 0.010 0.000 0.286 95 V C -0.193 175.880 176.094 -0.034 0.000 1.015 95 V CA -0.565 61.713 62.300 -0.037 0.000 0.834 95 V CB 1.175 32.946 31.823 -0.088 0.000 1.009 95 V HN 0.533 nan 8.190 nan 0.000 0.428 96 R N 5.415 125.898 120.500 -0.028 0.000 2.343 96 R HA 0.707 5.053 4.340 0.010 0.000 0.320 96 R C -1.197 175.067 176.300 -0.060 0.000 0.956 96 R CA -0.520 55.559 56.100 -0.033 0.000 0.836 96 R CB 2.273 32.538 30.300 -0.058 0.000 1.151 96 R HN 0.568 nan 8.270 nan 0.000 0.450 97 I N 1.632 122.157 120.570 -0.075 0.000 2.498 97 I HA 0.309 4.485 4.170 0.010 0.000 0.290 97 I C 0.916 177.018 176.117 -0.025 0.000 1.032 97 I CA -0.708 60.567 61.300 -0.042 0.000 1.073 97 I CB 2.190 40.168 38.000 -0.037 0.000 1.251 97 I HN 0.650 nan 8.210 nan 0.000 0.426 98 G N 4.157 112.938 108.800 -0.032 0.000 2.485 98 G HA2 0.158 4.124 3.960 0.010 0.000 0.260 98 G HA3 0.158 4.124 3.960 0.010 0.000 0.260 98 G C -0.399 174.615 174.900 0.190 0.000 1.459 98 G CA -0.308 44.797 45.100 0.009 0.000 1.060 98 G HN 0.518 nan 8.290 nan 0.000 0.546 99 D N -0.891 119.747 120.400 0.395 0.000 2.313 99 D HA 0.310 4.955 4.640 0.010 0.000 0.247 99 D C 0.082 176.384 176.300 0.004 0.000 1.094 99 D CA 0.153 54.165 54.000 0.019 0.000 0.925 99 D CB 0.446 41.102 40.800 -0.240 0.000 1.188 99 D HN 0.601 nan 8.370 nan 0.000 0.430 100 H N -1.906 117.193 119.070 0.050 0.000 2.791 100 H HA -0.179 4.383 4.556 0.009 0.000 0.302 100 H C -0.075 175.183 175.328 -0.116 0.000 1.198 100 H CA -0.050 55.949 56.048 -0.082 0.000 1.145 100 H CB -1.377 28.368 29.762 -0.027 0.000 1.385 100 H HN 0.231 nan 8.280 nan 0.000 0.409 101 C N 1.109 120.420 119.300 0.018 0.000 2.527 101 C HA 0.487 4.953 4.460 0.010 0.000 0.396 101 C C 0.201 175.103 174.990 -0.147 0.000 1.289 101 C CA -0.294 58.762 59.018 0.063 0.000 2.047 101 C CB -0.707 27.167 27.740 0.223 0.000 2.568 101 C HN 0.402 nan 8.230 nan 0.000 0.573 102 F N 5.895 125.940 119.950 0.159 0.000 2.477 102 F HA 0.615 5.149 4.527 0.011 0.000 0.335 102 F C 0.307 176.265 175.800 0.263 0.000 1.130 102 F CA -0.513 57.607 58.000 0.199 0.000 0.948 102 F CB 1.056 40.123 39.000 0.113 0.000 1.154 102 F HN 0.337 nan 8.300 nan 0.000 0.439 103 I N 3.029 123.778 120.570 0.299 0.000 2.406 103 I HA 0.451 4.627 4.170 0.010 0.000 0.290 103 I C 0.644 176.879 176.117 0.198 0.000 0.999 103 I CA -0.665 60.749 61.300 0.190 0.000 1.124 103 I CB 1.618 39.632 38.000 0.024 0.000 1.289 103 I HN 0.672 nan 8.210 nan 0.000 0.441 104 G N 6.600 115.554 108.800 0.257 0.000 2.588 104 G HA2 0.427 4.393 3.960 0.010 0.000 0.278 104 G HA3 0.427 4.393 3.960 0.010 0.000 0.278 104 G C -2.683 172.310 174.900 0.155 0.000 1.307 104 G CA -0.896 44.356 45.100 0.254 0.000 1.016 104 G HN 0.307 nan 8.290 nan 0.000 0.503 105 P HA 0.240 nan 4.420 nan 0.000 0.276 105 P C 0.690 178.091 177.300 0.169 0.000 1.244 105 P CA 0.842 64.064 63.100 0.203 0.000 0.801 105 P CB 0.922 32.817 31.700 0.326 0.000 1.006 106 G N 0.098 109.008 108.800 0.183 0.000 2.203 106 G HA2 -0.207 3.759 3.960 0.010 0.000 0.263 106 G HA3 -0.207 3.759 3.960 0.010 0.000 0.263 106 G C 0.011 175.020 174.900 0.182 0.000 1.012 106 G CA -0.038 45.167 45.100 0.174 0.000 0.749 106 G HN 0.509 nan 8.290 nan 0.000 0.512 107 V N 1.202 121.218 119.914 0.170 0.000 2.530 107 V HA 0.334 4.459 4.120 0.010 0.000 0.282 107 V C 0.641 176.860 176.094 0.210 0.000 1.048 107 V CA -0.385 61.993 62.300 0.130 0.000 0.997 107 V CB 1.083 32.953 31.823 0.079 0.000 0.987 107 V HN 0.415 nan 8.190 nan 0.000 0.477 108 H N 5.231 124.209 119.070 -0.153 0.000 2.481 108 H HA 0.536 5.100 4.556 0.012 0.000 0.333 108 H C -0.778 174.248 175.328 -0.503 0.000 1.066 108 H CA -0.642 55.221 56.048 -0.308 0.000 1.209 108 H CB 1.885 31.401 29.762 -0.410 0.000 1.445 108 H HN 0.458 nan 8.280 nan 0.000 0.488 109 I N 4.257 124.650 120.570 -0.295 0.000 2.389 109 I HA 0.159 4.335 4.170 0.010 0.000 0.288 109 I C -1.095 174.955 176.117 -0.111 0.000 0.999 109 I CA -0.751 60.404 61.300 -0.242 0.000 1.129 109 I CB 0.933 38.885 38.000 -0.079 0.000 1.288 109 I HN 0.415 nan 8.210 nan 0.000 0.444 110 Y N 3.419 123.717 120.300 -0.003 0.000 2.364 110 Y HA 0.359 4.915 4.550 0.009 0.000 0.340 110 Y C 1.186 177.068 175.900 -0.031 0.000 0.975 110 Y CA -1.582 56.505 58.100 -0.021 0.000 1.089 110 Y CB 1.829 40.284 38.460 -0.008 0.000 1.192 110 Y HN 0.627 nan 8.280 nan 0.000 0.454 111 T N -1.862 112.767 114.554 0.126 0.000 2.971 111 T HA 0.501 4.857 4.350 0.010 0.000 0.252 111 T C 0.760 175.456 174.700 -0.007 0.000 1.022 111 T CA 0.209 62.338 62.100 0.048 0.000 0.980 111 T CB -0.010 68.873 68.868 0.025 0.000 1.044 111 T HN 0.577 nan 8.240 nan 0.000 0.501 112 A N 1.251 124.057 122.820 -0.022 0.000 2.440 112 A HA 0.637 4.963 4.320 0.010 0.000 0.251 112 A C 0.291 177.733 177.584 -0.237 0.000 1.089 112 A CA -0.112 51.856 52.037 -0.115 0.000 0.779 112 A CB 0.314 19.252 19.000 -0.105 0.000 1.022 112 A HN 0.404 nan 8.150 nan 0.000 0.492 113 T N 0.944 115.254 114.554 -0.407 0.000 2.792 113 T HA 0.558 4.914 4.350 0.010 0.000 0.303 113 T C -1.324 173.008 174.700 -0.613 0.000 1.310 113 T CA -0.616 61.195 62.100 -0.482 0.000 1.007 113 T CB 0.959 69.530 68.868 -0.495 0.000 1.335 113 T HN 0.733 nan 8.240 nan 0.000 0.504 114 H N 0.670 119.607 119.070 -0.222 0.000 2.747 114 H HA 0.450 5.012 4.556 0.009 0.000 0.371 114 H C -2.419 172.969 175.328 0.099 0.000 1.161 114 H CA -1.565 54.452 56.048 -0.052 0.000 1.167 114 H CB 1.782 31.514 29.762 -0.049 0.000 1.732 114 H HN 0.401 nan 8.280 nan 0.000 0.544 115 P HA 0.016 nan 4.420 nan 0.000 0.267 115 P C 0.989 178.381 177.300 0.153 0.000 1.200 115 P CA 0.011 63.257 63.100 0.242 0.000 0.772 115 P CB 1.052 32.836 31.700 0.141 0.000 0.855 116 L N 0.413 121.708 121.223 0.120 0.000 2.156 116 L HA -0.024 4.322 4.340 0.010 0.000 0.208 116 L C 1.257 178.157 176.870 0.050 0.000 1.095 116 L CA 0.906 55.790 54.840 0.074 0.000 0.770 116 L CB -0.294 41.804 42.059 0.065 0.000 0.914 116 L HN 0.500 nan 8.230 nan 0.000 0.439 117 D N 0.711 121.143 120.400 0.054 0.000 2.417 117 D HA -0.009 4.637 4.640 0.010 0.000 0.250 117 D C -1.622 174.707 176.300 0.048 0.000 1.166 117 D CA -1.461 52.569 54.000 0.050 0.000 0.881 117 D CB 1.742 42.577 40.800 0.057 0.000 1.164 117 D HN -0.038 nan 8.370 nan 0.000 0.467 118 P HA -0.192 nan 4.420 nan 0.000 0.216 118 P C 1.365 178.698 177.300 0.055 0.000 1.150 118 P CA 1.213 64.333 63.100 0.034 0.000 0.837 118 P CB 0.016 31.735 31.700 0.032 0.000 0.786 119 H N 0.875 119.942 119.070 -0.005 0.000 2.326 119 H HA -0.053 4.508 4.556 0.010 0.000 0.301 119 H C 1.813 177.142 175.328 0.001 0.000 1.081 119 H CA 1.465 57.510 56.048 -0.004 0.000 1.334 119 H CB 0.082 29.841 29.762 -0.004 0.000 1.385 119 H HN 0.122 nan 8.280 nan 0.000 0.504 120 E N 0.500 120.680 120.200 -0.033 0.000 2.085 120 E HA -0.208 4.148 4.350 0.010 0.000 0.194 120 E C 2.509 179.073 176.600 -0.061 0.000 0.994 120 E CA 0.702 57.060 56.400 -0.069 0.000 0.801 120 E CB -0.121 29.588 29.700 0.015 0.000 0.743 120 E HN 0.376 nan 8.360 nan 0.000 0.453 121 R N 0.975 121.465 120.500 -0.016 0.000 2.105 121 R HA -0.146 4.200 4.340 0.010 0.000 0.239 121 R C 1.557 177.830 176.300 -0.046 0.000 1.135 121 R CA 1.420 57.520 56.100 0.001 0.000 0.967 121 R CB -0.052 30.234 30.300 -0.023 0.000 0.861 121 R HN 0.090 nan 8.270 nan 0.000 0.442 122 N N 0.318 118.965 118.700 -0.089 0.000 2.459 122 N HA -0.108 4.638 4.740 0.010 0.000 0.181 122 N C 1.570 177.009 175.510 -0.118 0.000 1.046 122 N CA 1.282 54.274 53.050 -0.097 0.000 0.904 122 N CB -0.053 38.387 38.487 -0.078 0.000 0.964 122 N HN 0.337 nan 8.380 nan 0.000 0.444 123 S N -0.772 114.832 115.700 -0.160 0.000 2.442 123 S HA -0.008 4.468 4.470 0.010 0.000 0.236 123 S C 1.681 176.234 174.600 -0.079 0.000 1.007 123 S CA 1.266 59.381 58.200 -0.141 0.000 0.965 123 S CB -0.286 62.822 63.200 -0.152 0.000 0.773 123 S HN 0.429 nan 8.310 nan 0.000 0.504 124 G N 0.558 109.325 108.800 -0.055 0.000 2.217 124 G HA2 -0.219 3.747 3.960 0.010 0.000 0.246 124 G HA3 -0.219 3.747 3.960 0.010 0.000 0.246 124 G C 0.015 174.873 174.900 -0.070 0.000 0.990 124 G CA 0.152 45.229 45.100 -0.038 0.000 0.627 124 G HN 0.564 nan 8.290 nan 0.000 0.522 125 L N 1.037 122.211 121.223 -0.081 0.000 2.416 125 L HA 0.544 4.890 4.340 0.010 0.000 0.272 125 L C 0.750 177.536 176.870 -0.140 0.000 1.161 125 L CA 0.151 54.907 54.840 -0.141 0.000 0.845 125 L CB 0.594 42.604 42.059 -0.082 0.000 1.119 125 L HN 0.310 nan 8.230 nan 0.000 0.464 126 E N 1.687 121.671 120.200 -0.360 0.000 2.404 126 E HA 0.635 4.991 4.350 0.010 0.000 0.264 126 E C -1.640 174.933 176.600 -0.045 0.000 0.946 126 E CA -0.698 55.518 56.400 -0.307 0.000 0.806 126 E CB 2.626 32.011 29.700 -0.526 0.000 1.334 126 E HN 0.478 nan 8.360 nan 0.000 0.429 127 Y N -2.433 117.841 120.300 -0.044 0.000 2.764 127 Y HA 0.766 5.323 4.550 0.011 0.000 0.331 127 Y C -0.740 175.259 175.900 0.165 0.000 1.280 127 Y CA -1.035 57.185 58.100 0.199 0.000 1.065 127 Y CB 1.099 39.633 38.460 0.123 0.000 1.319 127 Y HN 0.575 nan 8.280 nan 0.000 0.453 128 G N 0.579 109.506 108.800 0.211 0.000 2.672 128 G HA2 0.687 4.653 3.960 0.010 0.000 0.292 128 G HA3 0.687 4.653 3.960 0.010 0.000 0.292 128 G C -2.159 172.799 174.900 0.098 0.000 1.375 128 G CA -1.509 43.613 45.100 0.037 0.000 0.890 128 G HN 0.602 nan 8.290 nan 0.000 0.476 129 K N 1.535 121.958 120.400 0.038 0.000 2.482 129 K HA 0.452 4.778 4.320 0.010 0.000 0.251 129 K C -2.650 173.971 176.600 0.035 0.000 0.936 129 K CA -1.580 54.745 56.287 0.064 0.000 0.791 129 K CB 3.449 35.992 32.500 0.073 0.000 1.213 129 K HN 0.337 nan 8.250 nan 0.000 0.428 130 P HA 0.103 nan 4.420 nan 0.000 0.272 130 P C -0.659 176.648 177.300 0.012 0.000 1.240 130 P CA -0.433 62.676 63.100 0.015 0.000 0.791 130 P CB 0.837 32.541 31.700 0.007 0.000 0.978 131 V N 1.396 121.311 119.914 0.003 0.000 2.540 131 V HA 0.329 4.455 4.120 0.010 0.000 0.302 131 V C 0.069 176.155 176.094 -0.013 0.000 1.035 131 V CA -0.669 61.630 62.300 -0.002 0.000 0.873 131 V CB 2.207 34.028 31.823 -0.004 0.000 0.992 131 V HN 0.255 nan 8.190 nan 0.000 0.428 132 V N 6.176 126.081 119.914 -0.015 0.000 2.531 132 V HA 0.578 4.704 4.120 0.010 0.000 0.301 132 V C -0.505 175.574 176.094 -0.025 0.000 1.034 132 V CA -0.401 61.882 62.300 -0.028 0.000 0.865 132 V CB 1.910 33.714 31.823 -0.031 0.000 0.995 132 V HN 0.693 nan 8.190 nan 0.000 0.424 133 I N 3.353 123.905 120.570 -0.031 0.000 2.498 133 I HA 0.600 4.776 4.170 0.010 0.000 0.290 133 I C 0.951 177.036 176.117 -0.054 0.000 1.032 133 I CA -0.325 60.967 61.300 -0.014 0.000 1.073 133 I CB 2.085 40.100 38.000 0.026 0.000 1.251 133 I HN 0.725 nan 8.210 nan 0.000 0.426 134 G N 4.187 112.955 108.800 -0.053 0.000 2.489 134 G HA2 0.210 4.176 3.960 0.010 0.000 0.271 134 G HA3 0.210 4.176 3.960 0.010 0.000 0.271 134 G C -0.170 174.664 174.900 -0.110 0.000 1.427 134 G CA -0.335 44.680 45.100 -0.142 0.000 1.057 134 G HN 0.542 nan 8.290 nan 0.000 0.532 135 H N -0.404 118.714 119.070 0.079 0.000 2.511 135 H HA 0.171 4.733 4.556 0.010 0.000 0.346 135 H C 0.706 176.112 175.328 0.130 0.000 1.128 135 H CA 0.212 56.318 56.048 0.096 0.000 1.342 135 H CB 1.105 30.920 29.762 0.089 0.000 1.470 135 H HN 0.617 nan 8.280 nan 0.000 0.546 136 N N 0.424 119.302 118.700 0.297 0.000 2.754 136 N HA -0.184 4.562 4.740 0.010 0.000 0.248 136 N C -1.508 174.150 175.510 0.247 0.000 1.093 136 N CA 0.347 53.553 53.050 0.260 0.000 0.699 136 N CB -1.166 37.452 38.487 0.217 0.000 1.016 136 N HN 0.253 nan 8.380 nan 0.000 0.552 137 V N 0.568 120.630 119.914 0.246 0.000 2.539 137 V HA 0.534 4.660 4.120 0.010 0.000 0.292 137 V C 0.166 176.483 176.094 0.372 0.000 1.045 137 V CA -0.505 61.944 62.300 0.249 0.000 0.945 137 V CB 1.325 33.250 31.823 0.171 0.000 0.993 137 V HN 0.384 nan 8.190 nan 0.000 0.464 138 W N 6.322 127.707 121.300 0.143 0.000 2.475 138 W HA 0.656 5.319 4.660 0.005 0.000 0.320 138 W C -1.059 175.520 176.519 0.101 0.000 1.022 138 W CA -1.777 55.665 57.345 0.161 0.000 1.240 138 W CB 0.963 30.501 29.460 0.129 0.000 1.328 138 W HN 0.389 nan 8.180 nan 0.000 0.439 139 I N 7.084 127.793 120.570 0.232 0.000 2.307 139 I HA 0.331 4.507 4.170 0.010 0.000 0.289 139 I C 1.280 177.332 176.117 -0.109 0.000 1.021 139 I CA -0.723 60.571 61.300 -0.010 0.000 1.224 139 I CB 0.575 38.614 38.000 0.066 0.000 1.376 139 I HN 0.594 nan 8.210 nan 0.000 0.470 140 G N 4.210 112.761 108.800 -0.414 0.000 2.614 140 G HA2 0.329 4.295 3.960 0.010 0.000 0.239 140 G HA3 0.329 4.295 3.960 0.010 0.000 0.239 140 G C 0.542 175.402 174.900 -0.067 0.000 1.240 140 G CA -0.360 44.536 45.100 -0.340 0.000 0.842 140 G HN 0.758 nan 8.290 nan 0.000 0.584 141 G N -0.452 108.371 108.800 0.039 0.000 2.391 141 G HA2 0.292 4.257 3.960 0.010 0.000 0.234 141 G HA3 0.292 4.257 3.960 0.010 0.000 0.234 141 G C 0.906 175.817 174.900 0.018 0.000 1.284 141 G CA -0.078 45.065 45.100 0.072 0.000 0.873 141 G HN 0.793 nan 8.290 nan 0.000 0.549 142 R N -1.003 119.512 120.500 0.026 0.000 3.989 142 R HA -0.188 4.158 4.340 0.010 0.000 0.377 142 R C 1.033 177.300 176.300 -0.055 0.000 1.158 142 R CA 0.955 57.046 56.100 -0.015 0.000 1.035 142 R CB -2.187 28.103 30.300 -0.017 0.000 1.557 142 R HN 1.233 nan 8.270 nan 0.000 0.551 143 A N 0.702 123.489 122.820 -0.055 0.000 2.425 143 A HA 0.421 4.747 4.320 0.010 0.000 0.242 143 A C 0.587 178.112 177.584 -0.097 0.000 1.077 143 A CA 0.017 52.006 52.037 -0.079 0.000 0.781 143 A CB 0.726 19.674 19.000 -0.086 0.000 1.020 143 A HN 0.046 nan 8.150 nan 0.000 0.494 144 V N 3.728 123.572 119.914 -0.117 0.000 2.384 144 V HA 0.300 4.426 4.120 0.010 0.000 0.287 144 V C -0.532 175.471 176.094 -0.153 0.000 1.020 144 V CA -0.474 61.720 62.300 -0.177 0.000 0.850 144 V CB 1.170 32.913 31.823 -0.134 0.000 0.987 144 V HN 0.628 nan 8.190 nan 0.000 0.436 145 I N 4.571 125.020 120.570 -0.202 0.000 2.330 145 I HA 0.428 4.604 4.170 0.010 0.000 0.289 145 I C 0.259 176.311 176.117 -0.109 0.000 1.001 145 I CA -0.580 60.647 61.300 -0.122 0.000 1.193 145 I CB 1.017 38.964 38.000 -0.088 0.000 1.345 145 I HN 0.524 nan 8.210 nan 0.000 0.461 146 N N 7.450 126.140 118.700 -0.017 0.000 2.445 146 N HA 0.363 5.109 4.740 0.010 0.000 0.264 146 N C -2.421 173.128 175.510 0.064 0.000 1.227 146 N CA -1.392 51.702 53.050 0.073 0.000 0.963 146 N CB 0.558 39.092 38.487 0.078 0.000 1.188 146 N HN 0.229 nan 8.380 nan 0.000 0.491 147 P HA 0.066 nan 4.420 nan 0.000 0.265 147 P C 0.658 177.980 177.300 0.037 0.000 1.193 147 P CA 0.667 63.795 63.100 0.047 0.000 0.765 147 P CB 0.296 32.002 31.700 0.009 0.000 0.823 148 G N 0.911 109.731 108.800 0.034 0.000 2.176 148 G HA2 -0.208 3.758 3.960 0.010 0.000 0.253 148 G HA3 -0.208 3.758 3.960 0.010 0.000 0.253 148 G C 0.071 174.987 174.900 0.026 0.000 0.979 148 G CA -0.211 44.910 45.100 0.036 0.000 0.641 148 G HN 0.539 nan 8.290 nan 0.000 0.530 149 V N 1.647 121.572 119.914 0.019 0.000 2.530 149 V HA 0.559 4.685 4.120 0.010 0.000 0.282 149 V C 0.749 176.846 176.094 0.005 0.000 1.048 149 V CA 0.503 62.810 62.300 0.011 0.000 0.997 149 V CB 1.541 33.366 31.823 0.003 0.000 0.987 149 V HN 0.298 nan 8.190 nan 0.000 0.477 150 T N 6.626 121.183 114.554 0.005 0.000 2.794 150 T HA 0.629 4.985 4.350 0.010 0.000 0.280 150 T C -0.289 174.412 174.700 0.001 0.000 0.987 150 T CA -0.172 61.929 62.100 0.001 0.000 0.993 150 T CB 0.962 69.832 68.868 0.004 0.000 0.939 150 T HN 0.377 nan 8.240 nan 0.000 0.449 151 I N 2.566 123.135 120.570 -0.002 0.000 2.389 151 I HA 0.431 4.607 4.170 0.010 0.000 0.288 151 I C 1.148 177.271 176.117 0.009 0.000 0.999 151 I CA -0.818 60.483 61.300 0.002 0.000 1.129 151 I CB 1.476 39.478 38.000 0.004 0.000 1.288 151 I HN 0.702 nan 8.210 nan 0.000 0.444 152 G N 4.235 113.049 108.800 0.022 0.000 2.667 152 G HA2 0.090 4.056 3.960 0.010 0.000 0.250 152 G HA3 0.090 4.056 3.960 0.010 0.000 0.250 152 G C -0.292 174.640 174.900 0.054 0.000 1.212 152 G CA -0.443 44.680 45.100 0.039 0.000 0.874 152 G HN 0.535 nan 8.290 nan 0.000 0.561 153 D N 0.329 120.771 120.400 0.069 0.000 2.423 153 D HA 0.045 4.690 4.640 0.010 0.000 0.238 153 D C 0.935 177.309 176.300 0.124 0.000 1.142 153 D CA 0.363 54.427 54.000 0.107 0.000 0.884 153 D CB 0.495 41.381 40.800 0.142 0.000 1.199 153 D HN 0.425 nan 8.370 nan 0.000 0.438 154 N N -1.078 117.710 118.700 0.146 0.000 2.900 154 N HA -0.198 4.548 4.740 0.010 0.000 0.240 154 N C -0.163 175.427 175.510 0.134 0.000 0.953 154 N CA 1.101 54.241 53.050 0.150 0.000 0.950 154 N CB -1.376 37.194 38.487 0.139 0.000 1.102 154 N HN 0.542 nan 8.380 nan 0.000 0.593 155 A N 0.436 123.318 122.820 0.105 0.000 2.425 155 A HA 0.520 4.846 4.320 0.010 0.000 0.242 155 A C 0.546 178.176 177.584 0.076 0.000 1.077 155 A CA 0.089 52.159 52.037 0.056 0.000 0.781 155 A CB 0.824 19.834 19.000 0.017 0.000 1.020 155 A HN 0.059 nan 8.150 nan 0.000 0.494 156 V N 3.091 123.012 119.914 0.013 0.000 2.540 156 V HA 0.320 4.446 4.120 0.010 0.000 0.302 156 V C -0.673 175.330 176.094 -0.151 0.000 1.035 156 V CA -0.542 61.742 62.300 -0.026 0.000 0.873 156 V CB 1.589 33.409 31.823 -0.004 0.000 0.992 156 V HN 0.663 nan 8.190 nan 0.000 0.428 157 I N 4.083 124.522 120.570 -0.218 0.000 2.307 157 I HA 0.507 4.683 4.170 0.010 0.000 0.289 157 I C 0.813 176.713 176.117 -0.362 0.000 1.021 157 I CA -0.488 60.674 61.300 -0.228 0.000 1.224 157 I CB 1.056 38.960 38.000 -0.160 0.000 1.376 157 I HN 0.711 nan 8.210 nan 0.000 0.470 158 A N 5.373 128.008 122.820 -0.308 0.000 2.507 158 A HA 0.293 4.619 4.320 0.010 0.000 0.235 158 A C 0.911 178.336 177.584 -0.265 0.000 1.070 158 A CA -0.156 51.688 52.037 -0.323 0.000 0.768 158 A CB -0.018 18.856 19.000 -0.209 0.000 1.011 158 A HN 0.864 nan 8.150 nan 0.000 0.502 159 S N 1.080 116.633 115.700 -0.245 0.000 2.558 159 S HA 0.384 4.859 4.470 0.010 0.000 0.291 159 S C 1.337 175.875 174.600 -0.102 0.000 1.306 159 S CA 0.195 58.310 58.200 -0.142 0.000 1.056 159 S CB 0.325 63.477 63.200 -0.079 0.000 0.836 159 S HN 2.559 nan 8.310 nan 0.000 0.504 160 G N 1.125 109.878 108.800 -0.078 0.000 2.196 160 G HA2 -0.123 3.842 3.960 0.010 0.000 0.268 160 G HA3 -0.123 3.842 3.960 0.010 0.000 0.268 160 G C 0.372 175.228 174.900 -0.074 0.000 0.975 160 G CA 0.237 45.297 45.100 -0.067 0.000 0.648 160 G HN 1.766 nan 8.290 nan 0.000 0.538 161 A N -0.372 122.392 122.820 -0.092 0.000 2.477 161 A HA 0.580 4.905 4.320 0.010 0.000 0.246 161 A C 0.498 178.037 177.584 -0.075 0.000 1.078 161 A CA 0.502 52.487 52.037 -0.086 0.000 0.770 161 A CB 0.877 19.814 19.000 -0.105 0.000 1.011 161 A HN 1.115 nan 8.150 nan 0.000 0.494 162 V N 4.346 124.225 119.914 -0.058 0.000 2.318 162 V HA 0.225 4.351 4.120 0.010 0.000 0.271 162 V C -0.133 175.938 176.094 -0.039 0.000 1.030 162 V CA -0.375 61.898 62.300 -0.045 0.000 0.844 162 V CB 1.027 32.834 31.823 -0.026 0.000 1.015 162 V HN 0.580 nan 8.190 nan 0.000 0.460 163 V N 5.150 125.037 119.914 -0.045 0.000 2.348 163 V HA 0.243 4.369 4.120 0.010 0.000 0.270 163 V C 1.260 177.344 176.094 -0.017 0.000 1.037 163 V CA 0.368 62.645 62.300 -0.038 0.000 0.872 163 V CB 1.155 32.949 31.823 -0.049 0.000 1.002 163 V HN 1.010 nan 8.190 nan 0.000 0.464 164 T N 1.141 115.691 114.554 -0.008 0.000 3.001 164 T HA 0.249 4.605 4.350 0.010 0.000 0.251 164 T C 0.410 175.117 174.700 0.011 0.000 1.040 164 T CA -0.070 62.035 62.100 0.009 0.000 0.985 164 T CB 0.159 69.034 68.868 0.012 0.000 1.011 164 T HN 0.671 nan 8.240 nan 0.000 0.509 165 K N 0.035 120.437 120.400 0.002 0.000 2.469 165 K HA 0.565 4.891 4.320 0.010 0.000 0.268 165 K C -1.852 174.749 176.600 0.001 0.000 1.027 165 K CA -0.984 55.308 56.287 0.008 0.000 0.893 165 K CB 0.832 33.338 32.500 0.011 0.000 1.460 165 K HN -0.245 nan 8.250 nan 0.000 0.449 166 D N 0.869 121.274 120.400 0.009 0.000 2.449 166 D HA 0.144 4.790 4.640 0.010 0.000 0.236 166 D C -0.572 175.728 176.300 -0.002 0.000 1.149 166 D CA -0.023 53.982 54.000 0.008 0.000 0.878 166 D CB 1.047 41.860 40.800 0.021 0.000 1.198 166 D HN 0.275 nan 8.370 nan 0.000 0.446 167 V N 4.192 124.101 119.914 -0.010 0.000 2.384 167 V HA 0.290 4.416 4.120 0.010 0.000 0.287 167 V C -2.095 173.995 176.094 -0.007 0.000 1.020 167 V CA -1.674 60.606 62.300 -0.034 0.000 0.850 167 V CB 1.701 33.492 31.823 -0.054 0.000 0.987 167 V HN 0.423 nan 8.190 nan 0.000 0.436 168 P HA 0.228 nan 4.420 nan 0.000 0.272 168 P C -0.207 177.146 177.300 0.089 0.000 1.223 168 P CA -0.068 63.090 63.100 0.097 0.000 0.784 168 P CB 0.530 32.377 31.700 0.246 0.000 0.923 169 A N 2.640 125.541 122.820 0.135 0.000 2.531 169 A HA 0.008 4.334 4.320 0.010 0.000 0.236 169 A C 1.006 178.712 177.584 0.204 0.000 1.062 169 A CA 0.287 52.406 52.037 0.136 0.000 0.760 169 A CB -1.036 18.041 19.000 0.128 0.000 0.995 169 A HN 0.801 nan 8.150 nan 0.000 0.501 170 N N -1.599 117.197 118.700 0.161 0.000 2.800 170 N HA -0.210 4.535 4.740 0.010 0.000 0.250 170 N C 0.128 175.736 175.510 0.163 0.000 1.078 170 N CA 0.724 53.894 53.050 0.199 0.000 0.804 170 N CB -1.089 37.561 38.487 0.272 0.000 1.135 170 N HN 1.135 nan 8.380 nan 0.000 0.565 171 A N 0.371 123.144 122.820 -0.078 0.000 2.312 171 A HA 0.673 4.999 4.320 0.010 0.000 0.328 171 A C 0.321 177.726 177.584 -0.299 0.000 1.158 171 A CA -0.384 51.352 52.037 -0.502 0.000 0.821 171 A CB 1.495 19.990 19.000 -0.842 0.000 1.170 171 A HN 0.018 nan 8.150 nan 0.000 0.490 172 V N 2.424 122.140 119.914 -0.331 0.000 2.427 172 V HA 0.552 4.678 4.120 0.010 0.000 0.286 172 V C 0.153 176.092 176.094 -0.258 0.000 1.034 172 V CA -0.364 61.806 62.300 -0.217 0.000 0.893 172 V CB 1.010 32.746 31.823 -0.145 0.000 0.982 172 V HN 0.973 nan 8.190 nan 0.000 0.452 173 V N 1.669 121.460 119.914 -0.205 0.000 2.914 173 V HA 1.130 5.256 4.120 0.010 0.000 0.314 173 V C 0.032 176.036 176.094 -0.150 0.000 1.084 173 V CA -0.294 61.898 62.300 -0.180 0.000 0.963 173 V CB 1.688 33.417 31.823 -0.158 0.000 1.025 173 V HN 1.111 nan 8.190 nan 0.000 0.432 174 G N -0.193 108.534 108.800 -0.122 0.000 2.673 174 G HA2 0.891 4.857 3.960 0.010 0.000 0.292 174 G HA3 0.891 4.857 3.960 0.010 0.000 0.292 174 G C -0.233 174.619 174.900 -0.079 0.000 1.450 174 G CA 0.180 45.216 45.100 -0.107 0.000 0.837 174 G HN 2.338 nan 8.290 nan 0.000 0.505 175 G N -0.044 108.715 108.800 -0.069 0.000 2.525 175 G HA2 0.348 4.313 3.960 0.010 0.000 0.685 175 G HA3 0.348 4.313 3.960 0.010 0.000 0.685 175 G C -1.097 173.776 174.900 -0.045 0.000 1.290 175 G CA -0.078 44.992 45.100 -0.050 0.000 0.915 175 G HN 1.678 nan 8.290 nan 0.000 0.548 176 N N 1.034 119.715 118.700 -0.033 0.000 2.609 176 N HA 0.607 5.353 4.740 0.010 0.000 0.268 176 N C -2.322 173.178 175.510 -0.016 0.000 1.106 176 N CA -1.129 51.906 53.050 -0.025 0.000 0.823 176 N CB 1.100 39.574 38.487 -0.023 0.000 1.263 176 N HN 0.593 nan 8.380 nan 0.000 0.533 177 P HA 0.413 nan 4.420 nan 0.000 0.278 177 P C -0.567 176.717 177.300 -0.028 0.000 1.238 177 P CA -0.616 62.474 63.100 -0.016 0.000 0.794 177 P CB 0.658 32.353 31.700 -0.008 0.000 0.955 178 A N 2.650 125.447 122.820 -0.038 0.000 2.498 178 A HA 0.401 4.727 4.320 0.010 0.000 0.239 178 A C 0.403 177.955 177.584 -0.053 0.000 1.068 178 A CA 0.089 52.094 52.037 -0.055 0.000 0.766 178 A CB -0.269 18.690 19.000 -0.069 0.000 1.003 178 A HN 0.679 nan 8.150 nan 0.000 0.497 179 K N 0.716 121.078 120.400 -0.065 0.000 2.444 179 K HA 0.671 4.997 4.320 0.010 0.000 0.252 179 K C -1.239 175.296 176.600 -0.109 0.000 0.993 179 K CA -0.981 55.266 56.287 -0.067 0.000 0.847 179 K CB 1.469 33.944 32.500 -0.040 0.000 1.340 179 K HN 0.216 nan 8.250 nan 0.000 0.446 180 V N 3.184 123.018 119.914 -0.134 0.000 2.493 180 V HA -0.012 4.114 4.120 0.010 0.000 0.292 180 V C 1.232 177.218 176.094 -0.180 0.000 1.016 180 V CA 0.184 62.335 62.300 -0.247 0.000 1.097 180 V CB -0.192 31.423 31.823 -0.347 0.000 0.947 180 V HN 0.851 nan 8.190 nan 0.000 0.479 181 I N 2.175 122.625 120.570 -0.200 0.000 4.035 181 I HA 0.425 4.600 4.170 0.010 0.000 0.321 181 I C 0.570 176.630 176.117 -0.094 0.000 1.289 181 I CA -0.013 61.219 61.300 -0.112 0.000 1.236 181 I CB 0.118 38.064 38.000 -0.089 0.000 1.076 181 I HN 0.710 nan 8.210 nan 0.000 0.418 182 K N -0.410 119.875 120.400 -0.192 0.000 2.809 182 K HA 0.383 4.709 4.320 0.010 0.000 0.293 182 K C -2.313 174.150 176.600 -0.228 0.000 1.061 182 K CA -0.869 55.364 56.287 -0.090 0.000 0.837 182 K CB 0.308 32.815 32.500 0.012 0.000 1.524 182 K HN 0.063 nan 8.250 nan 0.000 0.370 183 W N 0.779 122.091 121.300 0.021 0.000 2.799 183 W HA 0.690 5.358 4.660 0.013 0.000 0.349 183 W C -0.857 175.682 176.519 0.032 0.000 1.100 183 W CA -0.778 56.583 57.345 0.026 0.000 1.174 183 W CB 1.587 31.061 29.460 0.022 0.000 1.427 183 W HN 0.380 nan 8.180 nan 0.000 0.547 184 L N 2.109 123.507 121.223 0.292 0.000 2.323 184 L HA 0.539 4.885 4.340 0.010 0.000 0.265 184 L C 0.358 177.326 176.870 0.164 0.000 1.012 184 L CA -1.296 53.654 54.840 0.182 0.000 0.820 184 L CB 1.723 43.867 42.059 0.142 0.000 1.334 184 L HN 0.536 nan 8.230 nan 0.000 0.427 185 K N 0.000 120.469 120.400 0.116 0.000 2.780 185 K HA 0.000 4.326 4.320 0.010 0.000 0.191 185 K CA 0.000 56.341 56.287 0.090 0.000 0.838 185 K CB 0.000 32.557 32.500 0.095 0.000 1.064 185 K HN 0.000 nan 8.250 nan 0.000 0.543