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 1wuq_1_D DATA FIRST_RESID 33 DATA SEQUENCE VDLERLQALA AEWLQVIGED PGREGLLKTP ERVAKAWAFL TRGYRQRLEE DATA SEQUENCE VVGGAVFPAE GSEMVVVKGV EFYSMCEHHL LPFFGKVHIG YIPDGKILGL DATA SEQUENCE SKFARIVDMF ARRLQVQERL AVQIAEAIQE VLEPQGVGVV VEGVHLCMMM DATA SEQUENCE RGVEKQHSRT VTSAMLGVFR ENQKTREEFL SHLR 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 33 V HA 0.000 nan 4.120 nan 0.000 0.244 33 V C 0.000 176.108 176.094 0.024 0.000 1.182 33 V CA 0.000 62.317 62.300 0.028 0.000 1.235 33 V CB 0.000 31.852 31.823 0.048 0.000 1.184 34 D N 1.669 122.078 120.400 0.014 0.000 2.402 34 D HA 0.368 5.012 4.640 0.007 0.000 0.235 34 D C 1.230 177.538 176.300 0.014 0.000 1.226 34 D CA 0.072 54.078 54.000 0.010 0.000 0.918 34 D CB 0.898 41.699 40.800 0.002 0.000 1.043 34 D HN 0.646 nan 8.370 nan 0.000 0.506 35 L N 2.687 123.923 121.223 0.021 0.000 2.131 35 L HA -0.145 4.199 4.340 0.007 0.000 0.210 35 L C 2.194 179.073 176.870 0.015 0.000 1.092 35 L CA 0.770 55.625 54.840 0.025 0.000 0.759 35 L CB -0.133 41.944 42.059 0.030 0.000 0.903 35 L HN 0.322 nan 8.230 nan 0.000 0.435 36 E N 0.115 120.322 120.200 0.011 0.000 2.110 36 E HA -0.219 4.135 4.350 0.007 0.000 0.193 36 E C 2.219 178.821 176.600 0.003 0.000 0.988 36 E CA 0.998 57.402 56.400 0.008 0.000 0.804 36 E CB -0.156 29.548 29.700 0.007 0.000 0.745 36 E HN 0.419 nan 8.360 nan 0.000 0.458 37 R N 0.441 120.940 120.500 -0.001 0.000 2.090 37 R HA 0.012 4.356 4.340 0.007 0.000 0.228 37 R C 2.564 178.854 176.300 -0.017 0.000 1.110 37 R CA 0.509 56.605 56.100 -0.007 0.000 0.973 37 R CB -0.088 30.206 30.300 -0.010 0.000 0.869 37 R HN 0.108 nan 8.270 nan 0.000 0.440 38 L N 0.388 121.599 121.223 -0.021 0.000 2.046 38 L HA -0.207 4.137 4.340 0.007 0.000 0.208 38 L C 2.515 179.365 176.870 -0.033 0.000 1.077 38 L CA 1.486 56.299 54.840 -0.046 0.000 0.747 38 L CB -0.449 41.592 42.059 -0.030 0.000 0.896 38 L HN 0.325 nan 8.230 nan 0.000 0.432 39 Q N -0.295 119.501 119.800 -0.006 0.000 2.096 39 Q HA -0.212 4.132 4.340 0.007 0.000 0.204 39 Q C 2.424 178.431 176.000 0.010 0.000 0.982 39 Q CA 1.682 57.488 55.803 0.005 0.000 0.850 39 Q CB -0.272 28.474 28.738 0.013 0.000 0.901 39 Q HN 0.566 nan 8.270 nan 0.000 0.422 40 A N 0.793 123.618 122.820 0.009 0.000 1.902 40 A HA -0.148 4.176 4.320 0.007 0.000 0.217 40 A C 2.069 179.670 177.584 0.029 0.000 1.181 40 A CA 1.073 53.121 52.037 0.017 0.000 0.623 40 A CB -0.611 18.396 19.000 0.012 0.000 0.818 40 A HN 0.272 nan 8.150 nan 0.000 0.443 41 L N -0.868 120.365 121.223 0.017 0.000 2.056 41 L HA -0.159 4.185 4.340 0.007 0.000 0.207 41 L C 3.072 179.990 176.870 0.080 0.000 1.078 41 L CA 1.034 55.897 54.840 0.038 0.000 0.749 41 L CB -0.477 41.572 42.059 -0.017 0.000 0.901 41 L HN 0.425 nan 8.230 nan 0.000 0.433 42 A N -0.097 122.735 122.820 0.021 0.000 1.930 42 A HA -0.113 4.211 4.320 0.007 0.000 0.217 42 A C 2.511 180.166 177.584 0.117 0.000 1.175 42 A CA 1.546 53.606 52.037 0.038 0.000 0.627 42 A CB -0.628 18.358 19.000 -0.024 0.000 0.815 42 A HN 0.386 nan 8.150 nan 0.000 0.443 43 A N -0.490 122.378 122.820 0.080 0.000 1.930 43 A HA -0.160 4.164 4.320 0.007 0.000 0.217 43 A C 2.009 179.647 177.584 0.091 0.000 1.175 43 A CA 1.722 53.804 52.037 0.075 0.000 0.627 43 A CB -0.440 18.588 19.000 0.047 0.000 0.815 43 A HN 0.640 nan 8.150 nan 0.000 0.443 44 E N -1.328 118.932 120.200 0.100 0.000 2.152 44 E HA -0.159 4.195 4.350 0.007 0.000 0.192 44 E C 1.822 178.490 176.600 0.112 0.000 0.983 44 E CA 0.531 56.982 56.400 0.085 0.000 0.818 44 E CB -0.213 29.529 29.700 0.071 0.000 0.758 44 E HN 0.811 nan 8.360 nan 0.000 0.467 45 W N 1.290 122.579 121.300 -0.019 0.000 2.358 45 W HA -0.212 4.452 4.660 0.007 0.000 0.303 45 W C 1.650 178.166 176.519 -0.004 0.000 1.208 45 W CA 1.090 58.425 57.345 -0.016 0.000 1.274 45 W CB -0.279 29.165 29.460 -0.027 0.000 1.138 45 W HN 0.133 nan 8.180 nan 0.000 0.515 46 L N 0.436 121.798 121.223 0.231 0.000 2.012 46 L HA -0.312 4.033 4.340 0.007 0.000 0.210 46 L C 2.711 179.603 176.870 0.036 0.000 1.073 46 L CA 1.720 56.639 54.840 0.132 0.000 0.748 46 L CB -1.044 41.083 42.059 0.112 0.000 0.891 46 L HN 0.052 nan 8.230 nan 0.000 0.431 47 Q N -0.625 119.186 119.800 0.019 0.000 2.020 47 Q HA -0.177 4.167 4.340 0.007 0.000 0.202 47 Q C 2.348 178.313 176.000 -0.060 0.000 0.982 47 Q CA 1.596 57.391 55.803 -0.014 0.000 0.838 47 Q CB -0.307 28.427 28.738 -0.007 0.000 0.899 47 Q HN 0.348 nan 8.270 nan 0.000 0.423 48 V N 2.195 122.042 119.914 -0.112 0.000 2.392 48 V HA -0.245 3.879 4.120 0.007 0.000 0.249 48 V C 2.255 178.231 176.094 -0.197 0.000 1.059 48 V CA 1.880 64.073 62.300 -0.178 0.000 1.051 48 V CB -0.833 30.821 31.823 -0.281 0.000 0.658 48 V HN 0.498 nan 8.190 nan 0.000 0.455 49 I N -1.276 119.161 120.570 -0.221 0.000 3.334 49 I HA 0.310 4.484 4.170 0.007 0.000 0.282 49 I C 1.451 177.524 176.117 -0.072 0.000 1.313 49 I CA 1.073 62.276 61.300 -0.162 0.000 1.396 49 I CB -0.485 37.436 38.000 -0.131 0.000 1.054 49 I HN 0.379 nan 8.210 nan 0.000 0.495 50 G N 0.475 109.241 108.800 -0.058 0.000 2.168 50 G HA2 -0.175 3.790 3.960 0.007 0.000 0.197 50 G HA3 -0.175 3.790 3.960 0.007 0.000 0.197 50 G C 0.019 174.914 174.900 -0.009 0.000 0.997 50 G CA -0.244 44.838 45.100 -0.030 0.000 0.658 50 G HN 0.415 nan 8.290 nan 0.000 0.513 51 E N 0.179 120.379 120.200 0.000 0.000 2.330 51 E HA 0.495 4.849 4.350 0.007 0.000 0.256 51 E C -0.919 175.690 176.600 0.015 0.000 1.146 51 E CA -0.472 55.938 56.400 0.016 0.000 0.945 51 E CB 1.196 30.919 29.700 0.037 0.000 1.182 51 E HN 0.141 nan 8.360 nan 0.000 0.480 52 D N 0.521 120.933 120.400 0.019 0.000 2.461 52 D HA 0.268 4.912 4.640 0.007 0.000 0.240 52 D C -2.124 174.189 176.300 0.023 0.000 1.094 52 D CA -2.223 51.787 54.000 0.017 0.000 0.868 52 D CB 1.349 42.156 40.800 0.012 0.000 1.062 52 D HN -0.089 nan 8.370 nan 0.000 0.530 53 P HA 0.034 nan 4.420 nan 0.000 0.223 53 P C 1.200 178.513 177.300 0.022 0.000 1.144 53 P CA 0.639 63.756 63.100 0.029 0.000 0.783 53 P CB 0.396 32.114 31.700 0.031 0.000 0.771 54 G N -1.011 107.799 108.800 0.017 0.000 2.712 54 G HA2 -0.066 3.898 3.960 0.007 0.000 0.212 54 G HA3 -0.066 3.898 3.960 0.007 0.000 0.212 54 G C 0.737 175.645 174.900 0.012 0.000 1.142 54 G CA -0.202 44.906 45.100 0.013 0.000 0.789 54 G HN 0.208 nan 8.290 nan 0.000 0.535 55 R N 0.392 120.900 120.500 0.014 0.000 2.640 55 R HA 0.042 4.386 4.340 0.007 0.000 0.270 55 R C 1.525 177.832 176.300 0.013 0.000 1.024 55 R CA 0.254 56.362 56.100 0.013 0.000 1.085 55 R CB 0.649 30.959 30.300 0.016 0.000 0.963 55 R HN 0.334 nan 8.270 nan 0.000 0.426 56 E N 2.266 122.472 120.200 0.010 0.000 2.070 56 E HA -0.171 4.184 4.350 0.007 0.000 0.197 56 E C 1.713 178.318 176.600 0.009 0.000 1.004 56 E CA 2.104 58.509 56.400 0.008 0.000 0.805 56 E CB -0.336 29.367 29.700 0.006 0.000 0.744 56 E HN 0.826 nan 8.360 nan 0.000 0.451 57 G N -0.211 108.595 108.800 0.011 0.000 2.534 57 G HA2 -0.104 3.860 3.960 0.007 0.000 0.217 57 G HA3 -0.104 3.860 3.960 0.007 0.000 0.217 57 G C 1.353 176.263 174.900 0.016 0.000 1.128 57 G CA 0.631 45.738 45.100 0.011 0.000 0.784 57 G HN 0.310 nan 8.290 nan 0.000 0.542 58 L N -0.051 121.184 121.223 0.020 0.000 2.640 58 L HA 0.327 4.671 4.340 0.007 0.000 0.230 58 L C 2.311 179.195 176.870 0.024 0.000 1.123 58 L CA -0.220 54.636 54.840 0.026 0.000 0.900 58 L CB 0.067 42.146 42.059 0.033 0.000 1.146 58 L HN 0.129 nan 8.230 nan 0.000 0.484 59 L N 0.179 121.412 121.223 0.018 0.000 2.013 59 L HA -0.252 4.093 4.340 0.007 0.000 0.212 59 L C 1.898 178.777 176.870 0.015 0.000 1.073 59 L CA 1.719 56.568 54.840 0.015 0.000 0.753 59 L CB -0.354 41.712 42.059 0.011 0.000 0.890 59 L HN 0.260 nan 8.230 nan 0.000 0.432 60 K N -1.334 119.074 120.400 0.013 0.000 2.387 60 K HA 0.098 4.422 4.320 0.007 0.000 0.198 60 K C 1.705 178.315 176.600 0.017 0.000 1.022 60 K CA 0.038 56.332 56.287 0.012 0.000 1.128 60 K CB 0.376 32.879 32.500 0.006 0.000 0.853 60 K HN 0.176 nan 8.250 nan 0.000 0.523 61 T N 1.855 116.423 114.554 0.023 0.000 2.708 61 T HA -0.081 4.273 4.350 0.007 0.000 0.266 61 T C -1.073 173.649 174.700 0.036 0.000 1.037 61 T CA 1.141 63.260 62.100 0.032 0.000 1.146 61 T CB -0.724 68.168 68.868 0.040 0.000 0.865 61 T HN 0.113 nan 8.240 nan 0.000 0.435 62 P HA -0.079 nan 4.420 nan 0.000 0.216 62 P C 1.450 178.768 177.300 0.029 0.000 1.150 62 P CA 1.034 64.154 63.100 0.032 0.000 0.837 62 P CB 0.015 31.734 31.700 0.031 0.000 0.786 63 E N -0.150 120.066 120.200 0.026 0.000 2.047 63 E HA -0.194 4.160 4.350 0.007 0.000 0.191 63 E C 2.080 178.699 176.600 0.030 0.000 0.987 63 E CA 0.953 57.368 56.400 0.024 0.000 0.799 63 E CB -0.126 29.584 29.700 0.016 0.000 0.752 63 E HN 0.077 nan 8.360 nan 0.000 0.449 64 R N 0.020 120.536 120.500 0.027 0.000 2.096 64 R HA -0.106 4.239 4.340 0.007 0.000 0.235 64 R C 2.463 178.797 176.300 0.057 0.000 1.127 64 R CA 1.324 57.439 56.100 0.024 0.000 0.968 64 R CB -0.206 30.101 30.300 0.011 0.000 0.861 64 R HN 0.136 nan 8.270 nan 0.000 0.440 65 V N 0.916 120.878 119.914 0.080 0.000 2.427 65 V HA -0.225 3.899 4.120 0.007 0.000 0.248 65 V C 2.419 178.640 176.094 0.211 0.000 1.051 65 V CA 1.905 64.298 62.300 0.155 0.000 1.048 65 V CB -0.631 31.250 31.823 0.097 0.000 0.666 65 V HN 0.398 nan 8.190 nan 0.000 0.456 66 A N 0.077 122.966 122.820 0.114 0.000 1.877 66 A HA -0.240 4.084 4.320 0.007 0.000 0.216 66 A C 2.277 179.949 177.584 0.146 0.000 1.186 66 A CA 2.060 54.163 52.037 0.111 0.000 0.620 66 A CB -0.437 18.596 19.000 0.055 0.000 0.822 66 A HN 0.529 nan 8.150 nan 0.000 0.443 67 K N -0.113 120.348 120.400 0.103 0.000 2.057 67 K HA -0.016 4.308 4.320 0.007 0.000 0.207 67 K C 2.281 178.950 176.600 0.114 0.000 1.049 67 K CA 1.164 57.504 56.287 0.088 0.000 0.931 67 K CB -0.361 32.161 32.500 0.037 0.000 0.714 67 K HN 0.438 nan 8.250 nan 0.000 0.440 68 A N 0.553 123.434 122.820 0.102 0.000 1.883 68 A HA -0.185 4.139 4.320 0.007 0.000 0.217 68 A C 1.805 179.431 177.584 0.070 0.000 1.186 68 A CA 1.458 53.527 52.037 0.054 0.000 0.624 68 A CB -0.998 18.010 19.000 0.013 0.000 0.822 68 A HN 0.458 nan 8.150 nan 0.000 0.444 69 W N -0.371 120.957 121.300 0.047 0.000 2.425 69 W HA 0.059 4.724 4.660 0.008 0.000 0.277 69 W C 2.683 179.238 176.519 0.061 0.000 1.231 69 W CA 1.254 58.625 57.345 0.043 0.000 1.248 69 W CB -0.124 29.337 29.460 0.003 0.000 1.117 69 W HN 0.416 nan 8.180 nan 0.000 0.568 70 A N -0.652 122.317 122.820 0.249 0.000 1.898 70 A HA -0.184 4.140 4.320 0.007 0.000 0.216 70 A C 1.779 179.443 177.584 0.133 0.000 1.181 70 A CA 1.387 53.527 52.037 0.173 0.000 0.620 70 A CB -1.174 17.910 19.000 0.140 0.000 0.819 70 A HN 0.325 nan 8.150 nan 0.000 0.442 71 F N 0.620 120.564 119.950 -0.009 0.000 2.146 71 F HA -0.036 4.495 4.527 0.006 0.000 0.298 71 F C 1.737 177.479 175.800 -0.096 0.000 1.096 71 F CA 1.456 59.422 58.000 -0.056 0.000 1.275 71 F CB -0.174 38.778 39.000 -0.081 0.000 1.008 71 F HN 0.106 nan 8.300 nan 0.000 0.480 72 L N -0.101 121.076 121.223 -0.076 0.000 2.456 72 L HA -0.093 4.251 4.340 0.007 0.000 0.224 72 L C 1.655 178.393 176.870 -0.219 0.000 1.148 72 L CA 1.449 56.139 54.840 -0.249 0.000 0.825 72 L CB -0.918 40.882 42.059 -0.431 0.000 0.937 72 L HN 0.355 nan 8.230 nan 0.000 0.450 73 T N -4.434 110.070 114.554 -0.085 0.000 3.084 73 T HA 0.070 4.425 4.350 0.007 0.000 0.270 73 T C 1.649 176.353 174.700 0.006 0.000 1.008 73 T CA -0.534 61.590 62.100 0.041 0.000 0.900 73 T CB 0.002 69.060 68.868 0.315 0.000 1.084 73 T HN 0.336 nan 8.240 nan 0.000 0.538 74 R N 1.341 121.757 120.500 -0.141 0.000 2.249 74 R HA 0.050 4.394 4.340 0.007 0.000 0.230 74 R C 2.217 178.412 176.300 -0.175 0.000 1.121 74 R CA 1.479 57.492 56.100 -0.145 0.000 0.997 74 R CB -1.200 28.951 30.300 -0.247 0.000 0.867 74 R HN 0.366 nan 8.270 nan 0.000 0.465 75 G N 0.547 109.181 108.800 -0.277 0.000 2.432 75 G HA2 -0.257 3.707 3.960 0.007 0.000 0.219 75 G HA3 -0.257 3.707 3.960 0.007 0.000 0.219 75 G C 0.683 175.415 174.900 -0.280 0.000 1.135 75 G CA 0.446 45.339 45.100 -0.345 0.000 0.767 75 G HN 0.338 nan 8.290 nan 0.000 0.550 76 Y N 0.479 120.708 120.300 -0.118 0.000 2.274 76 Y HA 0.023 4.578 4.550 0.008 0.000 0.290 76 Y C 2.688 178.539 175.900 -0.082 0.000 1.145 76 Y CA 1.050 59.103 58.100 -0.077 0.000 1.203 76 Y CB 0.018 38.458 38.460 -0.032 0.000 0.984 76 Y HN 0.031 nan 8.280 nan 0.000 0.533 77 R N 0.027 120.567 120.500 0.067 0.000 2.334 77 R HA 0.117 4.461 4.340 0.007 0.000 0.220 77 R C -0.018 176.255 176.300 -0.045 0.000 0.917 77 R CA 0.057 56.163 56.100 0.012 0.000 1.073 77 R CB -0.031 30.278 30.300 0.014 0.000 1.056 77 R HN 0.338 nan 8.270 nan 0.000 0.506 78 Q N 0.223 119.964 119.800 -0.098 0.000 2.227 78 Q HA 0.371 4.715 4.340 0.007 0.000 0.245 78 Q C -0.435 175.489 176.000 -0.126 0.000 0.926 78 Q CA -0.537 55.188 55.803 -0.130 0.000 0.895 78 Q CB 1.690 30.310 28.738 -0.196 0.000 1.230 78 Q HN -0.014 nan 8.270 nan 0.000 0.450 79 R N 1.410 121.846 120.500 -0.106 0.000 2.387 79 R HA 0.141 4.485 4.340 0.007 0.000 0.314 79 R C 0.606 176.848 176.300 -0.096 0.000 0.958 79 R CA -0.432 55.617 56.100 -0.085 0.000 0.846 79 R CB 1.080 31.346 30.300 -0.056 0.000 1.147 79 R HN 0.536 nan 8.270 nan 0.000 0.447 80 L N 3.119 124.290 121.223 -0.085 0.000 2.043 80 L HA -0.226 4.118 4.340 0.007 0.000 0.212 80 L C 1.309 178.135 176.870 -0.074 0.000 1.075 80 L CA 2.058 56.855 54.840 -0.072 0.000 0.752 80 L CB -0.115 41.938 42.059 -0.009 0.000 0.891 80 L HN 0.622 nan 8.230 nan 0.000 0.432 81 E N -0.110 120.052 120.200 -0.062 0.000 2.077 81 E HA -0.208 4.146 4.350 0.007 0.000 0.193 81 E C 2.127 178.683 176.600 -0.072 0.000 0.989 81 E CA 1.740 58.101 56.400 -0.066 0.000 0.800 81 E CB -0.244 29.425 29.700 -0.051 0.000 0.746 81 E HN 0.640 nan 8.360 nan 0.000 0.452 82 E N -0.029 120.130 120.200 -0.069 0.000 2.158 82 E HA -0.061 4.293 4.350 0.007 0.000 0.191 82 E C 2.029 178.583 176.600 -0.076 0.000 0.982 82 E CA 0.687 57.047 56.400 -0.066 0.000 0.823 82 E CB 0.112 29.777 29.700 -0.058 0.000 0.766 82 E HN 0.051 nan 8.360 nan 0.000 0.468 83 V N 1.100 120.960 119.914 -0.091 0.000 2.343 83 V HA -0.215 3.909 4.120 0.007 0.000 0.247 83 V C 2.278 178.310 176.094 -0.104 0.000 1.051 83 V CA 1.293 63.534 62.300 -0.099 0.000 1.036 83 V CB -0.249 31.501 31.823 -0.121 0.000 0.654 83 V HN 0.138 nan 8.190 nan 0.000 0.451 84 V N 0.334 120.177 119.914 -0.118 0.000 2.515 84 V HA 0.031 4.155 4.120 0.007 0.000 0.250 84 V C 2.011 178.025 176.094 -0.135 0.000 1.058 84 V CA 1.413 63.623 62.300 -0.149 0.000 1.064 84 V CB -1.275 30.448 31.823 -0.167 0.000 0.675 84 V HN 0.762 nan 8.190 nan 0.000 0.461 85 G N 0.092 108.830 108.800 -0.104 0.000 2.258 85 G HA2 -0.138 3.826 3.960 0.007 0.000 0.274 85 G HA3 -0.138 3.826 3.960 0.007 0.000 0.274 85 G C 1.013 175.852 174.900 -0.103 0.000 1.021 85 G CA 0.541 45.591 45.100 -0.084 0.000 0.798 85 G HN 1.690 nan 8.290 nan 0.000 0.507 86 G N -1.623 107.096 108.800 -0.135 0.000 2.203 86 G HA2 0.097 4.061 3.960 0.007 0.000 0.263 86 G HA3 0.097 4.061 3.960 0.007 0.000 0.263 86 G C 0.830 175.564 174.900 -0.277 0.000 1.012 86 G CA 1.236 46.236 45.100 -0.166 0.000 0.749 86 G HN 2.282 nan 8.290 nan 0.000 0.512 87 A N -0.060 122.562 122.820 -0.330 0.000 3.135 87 A HA 0.619 4.943 4.320 0.007 0.000 0.253 87 A C 0.504 177.535 177.584 -0.922 0.000 1.638 87 A CA 0.221 51.905 52.037 -0.589 0.000 1.295 87 A CB 0.169 19.021 19.000 -0.247 0.000 1.106 87 A HN 0.979 nan 8.150 nan 0.000 0.648 88 V N 1.559 120.959 119.914 -0.856 0.000 2.334 88 V HA 0.486 4.610 4.120 0.007 0.000 0.281 88 V C -0.712 175.009 176.094 -0.622 0.000 1.016 88 V CA -0.369 61.567 62.300 -0.606 0.000 0.832 88 V CB 0.365 32.005 31.823 -0.305 0.000 0.999 88 V HN 0.510 nan 8.190 nan 0.000 0.439 89 F N 5.707 125.660 119.950 0.006 0.000 2.497 89 F HA 0.669 5.200 4.527 0.007 0.000 0.331 89 F C -2.012 173.806 175.800 0.031 0.000 1.060 89 F CA -3.051 54.960 58.000 0.018 0.000 0.989 89 F CB 0.990 40.005 39.000 0.025 0.000 1.245 89 F HN 0.255 nan 8.300 nan 0.000 0.486 90 P HA 0.168 nan 4.420 nan 0.000 0.271 90 P C -0.905 176.477 177.300 0.137 0.000 1.216 90 P CA -0.196 62.985 63.100 0.136 0.000 0.776 90 P CB 0.786 32.547 31.700 0.103 0.000 0.881 91 A N 3.529 126.415 122.820 0.111 0.000 2.511 91 A HA 0.039 4.364 4.320 0.007 0.000 0.242 91 A C 1.306 178.932 177.584 0.069 0.000 1.069 91 A CA 0.091 52.187 52.037 0.099 0.000 0.763 91 A CB -0.145 18.905 19.000 0.084 0.000 1.001 91 A HN 0.548 nan 8.150 nan 0.000 0.498 92 E N 1.207 121.441 120.200 0.058 0.000 2.400 92 E HA 0.180 4.534 4.350 0.007 0.000 0.195 92 E C 0.933 177.546 176.600 0.023 0.000 1.012 92 E CA 1.024 57.445 56.400 0.035 0.000 0.875 92 E CB 0.543 30.260 29.700 0.027 0.000 0.859 92 E HN 0.847 nan 8.360 nan 0.000 0.498 93 G N 0.105 108.917 108.800 0.020 0.000 2.619 93 G HA2 0.222 4.186 3.960 0.007 0.000 0.305 93 G HA3 0.222 4.186 3.960 0.007 0.000 0.305 93 G C -0.030 174.873 174.900 0.005 0.000 1.330 93 G CA 0.142 45.247 45.100 0.009 0.000 0.789 93 G HN 0.009 nan 8.290 nan 0.000 0.487 94 S N -1.019 114.680 115.700 -0.002 0.000 2.559 94 S HA 0.283 4.757 4.470 0.007 0.000 0.226 94 S C 0.231 174.819 174.600 -0.020 0.000 1.000 94 S CA -0.047 58.151 58.200 -0.003 0.000 0.948 94 S CB 0.326 63.530 63.200 0.006 0.000 0.870 94 S HN 0.411 nan 8.310 nan 0.000 0.497 95 E N 1.744 121.927 120.200 -0.028 0.000 2.392 95 E HA 0.143 4.498 4.350 0.007 0.000 0.259 95 E C -0.104 176.450 176.600 -0.076 0.000 1.108 95 E CA -0.234 56.145 56.400 -0.034 0.000 0.916 95 E CB 0.461 30.149 29.700 -0.020 0.000 0.989 95 E HN 0.459 nan 8.360 nan 0.000 0.432 96 M N 1.802 121.372 119.600 -0.051 0.000 2.248 96 M HA 0.030 4.514 4.480 0.007 0.000 0.345 96 M C -0.947 175.268 176.300 -0.141 0.000 1.243 96 M CA 0.022 55.281 55.300 -0.069 0.000 1.090 96 M CB 0.383 33.010 32.600 0.044 0.000 1.683 96 M HN 0.067 nan 8.290 nan 0.000 0.450 97 V N 6.156 125.899 119.914 -0.285 0.000 2.417 97 V HA 0.484 4.608 4.120 0.007 0.000 0.291 97 V C -0.561 175.451 176.094 -0.136 0.000 1.024 97 V CA -0.730 61.421 62.300 -0.248 0.000 0.861 97 V CB 1.679 33.277 31.823 -0.375 0.000 0.985 97 V HN 0.678 nan 8.190 nan 0.000 0.436 98 V N 5.479 125.348 119.914 -0.076 0.000 2.444 98 V HA 0.426 4.551 4.120 0.007 0.000 0.294 98 V C -0.335 175.751 176.094 -0.013 0.000 1.022 98 V CA -0.580 61.723 62.300 0.006 0.000 0.850 98 V CB 2.013 33.867 31.823 0.053 0.000 0.992 98 V HN 0.595 nan 8.190 nan 0.000 0.426 99 V N 6.572 126.457 119.914 -0.048 0.000 2.293 99 V HA 0.419 4.543 4.120 0.007 0.000 0.275 99 V C 0.236 176.369 176.094 0.065 0.000 1.021 99 V CA -0.681 61.591 62.300 -0.047 0.000 0.815 99 V CB 1.043 32.733 31.823 -0.221 0.000 1.025 99 V HN 0.965 nan 8.190 nan 0.000 0.448 100 K N 2.459 122.938 120.400 0.132 0.000 2.238 100 K HA 0.813 5.137 4.320 0.007 0.000 0.239 100 K C 0.724 177.487 176.600 0.272 0.000 0.987 100 K CA -0.249 56.216 56.287 0.298 0.000 0.857 100 K CB 1.737 34.365 32.500 0.212 0.000 1.154 100 K HN 0.788 nan 8.250 nan 0.000 0.439 101 G N 0.027 109.075 108.800 0.412 0.000 2.198 101 G HA2 -0.219 3.745 3.960 0.007 0.000 0.260 101 G HA3 -0.219 3.745 3.960 0.007 0.000 0.260 101 G C -0.175 174.779 174.900 0.090 0.000 1.025 101 G CA 0.088 45.312 45.100 0.208 0.000 0.769 101 G HN 0.383 nan 8.290 nan 0.000 0.507 102 V N 2.693 122.636 119.914 0.048 0.000 2.381 102 V HA 0.254 4.378 4.120 0.007 0.000 0.257 102 V C 1.113 177.250 176.094 0.072 0.000 1.057 102 V CA -0.170 62.169 62.300 0.065 0.000 1.013 102 V CB 0.624 32.490 31.823 0.071 0.000 1.069 102 V HN 0.607 nan 8.190 nan 0.000 0.484 103 E N 6.194 126.431 120.200 0.061 0.000 2.415 103 E HA 0.217 4.571 4.350 0.007 0.000 0.262 103 E C -0.698 175.925 176.600 0.039 0.000 1.038 103 E CA -0.173 56.226 56.400 -0.001 0.000 0.921 103 E CB 1.136 30.809 29.700 -0.044 0.000 0.950 103 E HN 0.535 nan 8.360 nan 0.000 0.438 104 F N 0.197 119.991 119.950 -0.260 0.000 2.613 104 F HA 0.664 5.195 4.527 0.006 0.000 0.310 104 F C -1.969 173.562 175.800 -0.449 0.000 1.085 104 F CA -1.278 56.592 58.000 -0.216 0.000 0.945 104 F CB 1.325 40.235 39.000 -0.150 0.000 1.298 104 F HN 0.280 nan 8.300 nan 0.000 0.455 105 Y N 1.090 121.280 120.300 -0.184 0.000 2.406 105 Y HA 0.670 5.225 4.550 0.007 0.000 0.340 105 Y C 0.020 175.796 175.900 -0.207 0.000 0.975 105 Y CA -0.764 57.151 58.100 -0.308 0.000 1.056 105 Y CB 2.250 40.565 38.460 -0.242 0.000 1.210 105 Y HN 0.965 nan 8.280 nan 0.000 0.448 106 S N 2.567 118.105 115.700 -0.269 0.000 2.720 106 S HA 0.767 5.241 4.470 0.007 0.000 0.287 106 S C -1.666 172.756 174.600 -0.296 0.000 1.168 106 S CA -0.743 57.240 58.200 -0.362 0.000 0.832 106 S CB 1.198 64.035 63.200 -0.605 0.000 1.166 106 S HN 0.511 nan 8.310 nan 0.000 0.493 107 M N 2.382 121.947 119.600 -0.058 0.000 2.321 107 M HA 0.346 4.830 4.480 0.007 0.000 0.315 107 M C -0.424 176.153 176.300 0.462 0.000 1.052 107 M CA -0.547 54.864 55.300 0.184 0.000 0.936 107 M CB 0.713 33.358 32.600 0.075 0.000 1.639 107 M HN 0.923 nan 8.290 nan 0.000 0.433 108 C N 1.992 121.646 119.300 0.590 0.000 2.585 108 C HA 0.275 4.739 4.460 0.007 0.000 0.406 108 C C 1.485 176.668 174.990 0.321 0.000 1.312 108 C CA -0.449 58.876 59.018 0.513 0.000 1.924 108 C CB -0.589 27.447 27.740 0.492 0.000 2.578 108 C HN 1.058 nan 8.230 nan 0.000 0.580 109 E N 1.222 121.514 120.200 0.154 0.000 2.338 109 E HA -0.220 4.134 4.350 0.007 0.000 0.197 109 E C 0.925 177.452 176.600 -0.122 0.000 1.007 109 E CA 1.555 57.952 56.400 -0.004 0.000 0.849 109 E CB -0.375 29.260 29.700 -0.108 0.000 0.774 109 E HN 0.966 nan 8.360 nan 0.000 0.506 110 H N -0.363 118.745 119.070 0.062 0.000 2.415 110 H HA 0.088 4.648 4.556 0.007 0.000 0.297 110 H C 0.861 176.004 175.328 -0.308 0.000 1.048 110 H CA 1.676 57.641 56.048 -0.137 0.000 1.365 110 H CB 0.140 29.782 29.762 -0.201 0.000 1.421 110 H HN 0.349 nan 8.280 nan 0.000 0.533 111 H N -0.985 118.243 119.070 0.262 0.000 3.360 111 H HA 0.310 4.870 4.556 0.008 0.000 0.262 111 H C 0.071 175.533 175.328 0.223 0.000 1.149 111 H CA -0.048 56.131 56.048 0.218 0.000 1.181 111 H CB 1.004 30.889 29.762 0.205 0.000 1.564 111 H HN -0.028 nan 8.280 nan 0.000 0.565 112 L N 0.891 122.322 121.223 0.348 0.000 3.717 112 L HA -0.224 4.121 4.340 0.007 0.000 0.411 112 L C -1.029 176.071 176.870 0.384 0.000 1.233 112 L CA 0.375 55.446 54.840 0.385 0.000 0.917 112 L CB -1.839 40.422 42.059 0.337 0.000 1.902 112 L HN 0.255 nan 8.230 nan 0.000 0.894 113 L N -0.335 121.101 121.223 0.356 0.000 2.342 113 L HA 0.631 4.975 4.340 0.007 0.000 0.271 113 L C -2.046 175.003 176.870 0.298 0.000 1.008 113 L CA -1.919 53.096 54.840 0.292 0.000 0.818 113 L CB 1.901 44.115 42.059 0.257 0.000 1.296 113 L HN -0.245 nan 8.230 nan 0.000 0.427 114 P HA 0.137 nan 4.420 nan 0.000 0.271 114 P C -1.305 176.207 177.300 0.354 0.000 1.218 114 P CA 0.065 63.307 63.100 0.237 0.000 0.780 114 P CB 0.344 32.153 31.700 0.182 0.000 0.901 115 F N 2.056 122.083 119.950 0.128 0.000 2.581 115 F HA 0.815 5.345 4.527 0.005 0.000 0.311 115 F C -1.454 174.255 175.800 -0.151 0.000 1.113 115 F CA -1.356 56.545 58.000 -0.165 0.000 0.935 115 F CB 1.165 39.880 39.000 -0.475 0.000 1.232 115 F HN 0.289 nan 8.300 nan 0.000 0.445 116 F N 0.797 120.470 119.950 -0.462 0.000 2.745 116 F HA 1.044 5.573 4.527 0.004 0.000 0.316 116 F C -0.078 175.140 175.800 -0.969 0.000 1.155 116 F CA -0.824 56.495 58.000 -1.135 0.000 0.937 116 F CB 1.428 39.851 39.000 -0.961 0.000 1.361 116 F HN 1.031 nan 8.300 nan 0.000 0.472 117 G N 0.894 108.990 108.800 -1.173 0.000 2.579 117 G HA2 0.400 4.365 3.960 0.007 0.000 0.080 117 G HA3 0.400 4.365 3.960 0.007 0.000 0.080 117 G C -1.905 172.881 174.900 -0.190 0.000 1.040 117 G CA -0.867 43.975 45.100 -0.430 0.000 1.118 117 G HN 0.725 nan 8.290 nan 0.000 0.485 118 K N -0.782 119.728 120.400 0.184 0.000 2.482 118 K HA 0.708 5.032 4.320 0.007 0.000 0.257 118 K C -1.547 175.030 176.600 -0.037 0.000 0.969 118 K CA -0.755 55.592 56.287 0.100 0.000 0.842 118 K CB 3.210 35.668 32.500 -0.070 0.000 1.359 118 K HN 0.343 nan 8.250 nan 0.000 0.441 119 V N 2.314 122.112 119.914 -0.193 0.000 2.540 119 V HA 0.339 4.463 4.120 0.007 0.000 0.302 119 V C -0.935 174.954 176.094 -0.342 0.000 1.035 119 V CA -0.907 61.227 62.300 -0.277 0.000 0.873 119 V CB 1.498 33.228 31.823 -0.153 0.000 0.992 119 V HN 0.689 nan 8.190 nan 0.000 0.428 120 H N 4.987 124.110 119.070 0.088 0.000 2.505 120 H HA 0.636 5.196 4.556 0.006 0.000 0.338 120 H C -0.794 174.662 175.328 0.213 0.000 1.057 120 H CA -0.543 55.584 56.048 0.131 0.000 1.202 120 H CB 2.146 31.973 29.762 0.108 0.000 1.466 120 H HN 0.477 nan 8.280 nan 0.000 0.499 121 I N 1.716 122.417 120.570 0.217 0.000 2.465 121 I HA 0.463 4.637 4.170 0.007 0.000 0.291 121 I C 0.451 176.505 176.117 -0.104 0.000 1.014 121 I CA -0.662 60.630 61.300 -0.013 0.000 1.093 121 I CB 2.366 40.193 38.000 -0.289 0.000 1.267 121 I HN 0.585 nan 8.210 nan 0.000 0.431 122 G N 5.226 113.697 108.800 -0.547 0.000 2.617 122 G HA2 0.716 4.680 3.960 0.007 0.000 0.306 122 G HA3 0.716 4.680 3.960 0.007 0.000 0.306 122 G C -1.747 172.766 174.900 -0.644 0.000 1.360 122 G CA -0.472 44.253 45.100 -0.624 0.000 0.983 122 G HN 0.641 nan 8.290 nan 0.000 0.496 123 Y N -0.173 119.908 120.300 -0.365 0.000 2.592 123 Y HA 0.738 5.292 4.550 0.006 0.000 0.334 123 Y C -1.584 174.356 175.900 0.066 0.000 1.136 123 Y CA -1.673 56.242 58.100 -0.308 0.000 1.042 123 Y CB 1.425 39.729 38.460 -0.259 0.000 1.325 123 Y HN 0.443 nan 8.280 nan 0.000 0.457 124 I N 5.270 125.909 120.570 0.115 0.000 2.354 124 I HA 0.374 4.548 4.170 0.007 0.000 0.286 124 I C -2.316 173.856 176.117 0.091 0.000 1.007 124 I CA -2.363 58.953 61.300 0.027 0.000 1.167 124 I CB 1.972 40.062 38.000 0.150 0.000 1.320 124 I HN 0.417 nan 8.210 nan 0.000 0.458 125 P HA 0.031 nan 4.420 nan 0.000 0.271 125 P C -0.830 176.539 177.300 0.115 0.000 1.244 125 P CA -0.000 63.203 63.100 0.171 0.000 0.793 125 P CB 1.138 32.919 31.700 0.134 0.000 0.984 126 D N -0.923 119.547 120.400 0.116 0.000 2.735 126 D HA 0.360 5.004 4.640 0.007 0.000 0.291 126 D C 1.040 177.380 176.300 0.067 0.000 1.205 126 D CA 0.139 54.184 54.000 0.076 0.000 0.777 126 D CB -0.801 40.039 40.800 0.067 0.000 1.234 126 D HN 0.603 nan 8.370 nan 0.000 0.520 127 G N 1.966 110.806 108.800 0.068 0.000 2.234 127 G HA2 -0.270 3.695 3.960 0.007 0.000 0.260 127 G HA3 -0.270 3.695 3.960 0.007 0.000 0.260 127 G C 0.278 175.223 174.900 0.076 0.000 0.987 127 G CA 0.292 45.428 45.100 0.061 0.000 0.625 127 G HN 0.448 nan 8.290 nan 0.000 0.532 128 K N 0.364 120.822 120.400 0.097 0.000 2.427 128 K HA 0.695 5.019 4.320 0.007 0.000 0.252 128 K C -0.068 176.645 176.600 0.187 0.000 0.931 128 K CA -0.747 55.602 56.287 0.103 0.000 0.793 128 K CB 2.252 34.778 32.500 0.044 0.000 1.211 128 K HN 0.503 nan 8.250 nan 0.000 0.426 129 I N -0.180 120.513 120.570 0.204 0.000 2.689 129 I HA 0.531 4.705 4.170 0.007 0.000 0.299 129 I C -1.156 175.079 176.117 0.198 0.000 1.059 129 I CA -1.369 60.129 61.300 0.329 0.000 1.055 129 I CB 1.459 39.664 38.000 0.343 0.000 1.243 129 I HN 0.357 nan 8.210 nan 0.000 0.425 130 L N 3.351 124.672 121.223 0.163 0.000 2.360 130 L HA 0.752 5.096 4.340 0.007 0.000 0.271 130 L C 0.589 177.527 176.870 0.114 0.000 1.057 130 L CA 0.146 54.930 54.840 -0.094 0.000 0.803 130 L CB 1.626 43.339 42.059 -0.575 0.000 1.207 130 L HN 0.844 nan 8.230 nan 0.000 0.445 131 G N 3.696 112.527 108.800 0.051 0.000 2.343 131 G HA2 0.246 4.210 3.960 0.007 0.000 0.254 131 G HA3 0.246 4.210 3.960 0.007 0.000 0.254 131 G C 0.935 175.931 174.900 0.159 0.000 1.277 131 G CA -0.352 44.910 45.100 0.269 0.000 0.909 131 G HN 0.843 nan 8.290 nan 0.000 0.502 132 L N 2.339 123.721 121.223 0.266 0.000 2.034 132 L HA -0.236 4.108 4.340 0.007 0.000 0.217 132 L C 3.039 180.075 176.870 0.277 0.000 1.077 132 L CA 1.800 56.844 54.840 0.340 0.000 0.769 132 L CB -0.491 41.712 42.059 0.240 0.000 0.890 132 L HN 0.524 nan 8.230 nan 0.000 0.435 133 S N -0.611 115.184 115.700 0.157 0.000 2.419 133 S HA -0.114 4.361 4.470 0.007 0.000 0.233 133 S C 1.843 176.479 174.600 0.060 0.000 1.016 133 S CA 0.934 59.199 58.200 0.108 0.000 0.974 133 S CB -0.112 63.134 63.200 0.076 0.000 0.786 133 S HN 0.327 nan 8.310 nan 0.000 0.492 134 K N 0.962 121.347 120.400 -0.024 0.000 2.209 134 K HA 0.047 4.371 4.320 0.007 0.000 0.204 134 K C 1.413 177.920 176.600 -0.156 0.000 1.048 134 K CA 0.819 57.023 56.287 -0.138 0.000 0.940 134 K CB -0.630 31.715 32.500 -0.258 0.000 0.729 134 K HN 0.388 nan 8.250 nan 0.000 0.451 135 F N 1.342 121.289 119.950 -0.006 0.000 2.146 135 F HA -0.122 4.411 4.527 0.009 0.000 0.298 135 F C 2.454 178.258 175.800 0.008 0.000 1.096 135 F CA 1.157 59.150 58.000 -0.011 0.000 1.275 135 F CB -0.737 38.264 39.000 0.002 0.000 1.008 135 F HN 0.009 nan 8.300 nan 0.000 0.480 136 A N 0.037 122.977 122.820 0.199 0.000 1.930 136 A HA -0.149 4.175 4.320 0.007 0.000 0.217 136 A C 2.303 179.929 177.584 0.070 0.000 1.175 136 A CA 1.298 53.411 52.037 0.127 0.000 0.627 136 A CB -0.561 18.506 19.000 0.112 0.000 0.815 136 A HN 0.296 nan 8.150 nan 0.000 0.443 137 R N -0.578 119.942 120.500 0.032 0.000 2.092 137 R HA 0.024 4.368 4.340 0.007 0.000 0.231 137 R C 1.891 178.169 176.300 -0.036 0.000 1.119 137 R CA 1.401 57.490 56.100 -0.018 0.000 0.970 137 R CB -0.412 29.862 30.300 -0.043 0.000 0.864 137 R HN 0.557 nan 8.270 nan 0.000 0.440 138 I N 0.165 120.734 120.570 -0.002 0.000 2.315 138 I HA -0.230 3.945 4.170 0.007 0.000 0.248 138 I C 2.199 178.394 176.117 0.129 0.000 1.117 138 I CA 0.951 62.280 61.300 0.050 0.000 1.404 138 I CB -0.176 37.877 38.000 0.089 0.000 1.071 138 I HN -0.036 nan 8.210 nan 0.000 0.419 139 V N 0.938 120.918 119.914 0.110 0.000 2.287 139 V HA -0.313 3.811 4.120 0.007 0.000 0.248 139 V C 2.067 178.193 176.094 0.054 0.000 1.053 139 V CA 2.105 64.463 62.300 0.095 0.000 1.027 139 V CB -0.644 31.225 31.823 0.077 0.000 0.646 139 V HN 0.396 nan 8.190 nan 0.000 0.447 140 D N -0.700 119.706 120.400 0.011 0.000 2.144 140 D HA -0.205 4.439 4.640 0.007 0.000 0.199 140 D C 2.020 178.226 176.300 -0.156 0.000 0.984 140 D CA 1.422 55.392 54.000 -0.049 0.000 0.834 140 D CB -0.315 40.451 40.800 -0.056 0.000 0.955 140 D HN 0.403 nan 8.370 nan 0.000 0.465 141 M N -0.721 118.746 119.600 -0.222 0.000 2.108 141 M HA -0.198 4.286 4.480 0.007 0.000 0.261 141 M C 1.277 177.238 176.300 -0.565 0.000 1.066 141 M CA 1.549 56.583 55.300 -0.444 0.000 1.107 141 M CB -0.022 32.214 32.600 -0.606 0.000 1.356 141 M HN -0.080 nan 8.290 nan 0.000 0.406 142 F N -0.542 119.327 119.950 -0.134 0.000 2.619 142 F HA 0.240 4.771 4.527 0.006 0.000 0.293 142 F C 2.417 178.124 175.800 -0.154 0.000 1.119 142 F CA 0.696 58.609 58.000 -0.144 0.000 1.445 142 F CB -0.742 38.195 39.000 -0.105 0.000 1.119 142 F HN 0.173 nan 8.300 nan 0.000 0.573 143 A N 0.270 123.091 122.820 0.001 0.000 1.930 143 A HA -0.036 4.288 4.320 0.007 0.000 0.215 143 A C 1.637 179.156 177.584 -0.109 0.000 1.176 143 A CA 0.481 52.505 52.037 -0.022 0.000 0.632 143 A CB -0.474 18.567 19.000 0.068 0.000 0.819 143 A HN 0.213 nan 8.150 nan 0.000 0.445 144 R N 0.561 120.947 120.500 -0.190 0.000 4.792 144 R HA 0.288 4.632 4.340 0.007 0.000 0.205 144 R C -0.420 175.663 176.300 -0.362 0.000 1.875 144 R CA 0.173 56.109 56.100 -0.273 0.000 1.588 144 R CB -0.192 29.897 30.300 -0.351 0.000 1.401 144 R HN 0.442 nan 8.270 nan 0.000 0.834 145 R N -0.306 119.996 120.500 -0.329 0.000 2.781 145 R HA 0.399 4.743 4.340 0.007 0.000 0.268 145 R C -0.911 175.344 176.300 -0.074 0.000 1.047 145 R CA -1.072 54.727 56.100 -0.501 0.000 0.925 145 R CB 1.091 30.908 30.300 -0.805 0.000 1.246 145 R HN 0.046 nan 8.270 nan 0.000 0.456 146 L N 2.204 123.519 121.223 0.153 0.000 2.305 146 L HA 0.355 4.699 4.340 0.007 0.000 0.281 146 L C 0.026 177.025 176.870 0.215 0.000 1.085 146 L CA -0.177 54.809 54.840 0.243 0.000 0.813 146 L CB 0.833 43.071 42.059 0.299 0.000 1.157 146 L HN 0.381 nan 8.230 nan 0.000 0.436 147 Q N 2.082 122.050 119.800 0.281 0.000 2.687 147 Q HA 0.652 4.996 4.340 0.007 0.000 0.305 147 Q C -1.179 175.000 176.000 0.297 0.000 1.006 147 Q CA -0.617 55.367 55.803 0.303 0.000 0.763 147 Q CB 3.146 32.122 28.738 0.396 0.000 1.506 147 Q HN 0.448 nan 8.270 nan 0.000 0.459 148 V N -1.621 118.426 119.914 0.222 0.000 2.709 148 V HA 0.347 4.472 4.120 0.007 0.000 0.308 148 V C 0.679 176.836 176.094 0.105 0.000 1.062 148 V CA -0.563 61.811 62.300 0.124 0.000 0.901 148 V CB 1.883 33.787 31.823 0.135 0.000 1.003 148 V HN 0.881 nan 8.190 nan 0.000 0.425 149 Q N 1.346 121.127 119.800 -0.032 0.000 2.170 149 Q HA -0.190 4.154 4.340 0.007 0.000 0.203 149 Q C 1.578 177.612 176.000 0.056 0.000 0.976 149 Q CA 2.517 58.365 55.803 0.075 0.000 0.858 149 Q CB 0.230 29.011 28.738 0.071 0.000 0.907 149 Q HN 0.993 nan 8.270 nan 0.000 0.433 150 E N -0.011 120.204 120.200 0.026 0.000 2.110 150 E HA -0.188 4.166 4.350 0.007 0.000 0.193 150 E C 1.816 178.420 176.600 0.008 0.000 0.988 150 E CA 1.134 57.543 56.400 0.014 0.000 0.804 150 E CB -0.120 29.585 29.700 0.009 0.000 0.745 150 E HN 0.239 nan 8.360 nan 0.000 0.458 151 R N 0.289 120.803 120.500 0.023 0.000 2.073 151 R HA -0.077 4.268 4.340 0.007 0.000 0.229 151 R C 2.199 178.480 176.300 -0.031 0.000 1.120 151 R CA 0.742 56.845 56.100 0.004 0.000 0.967 151 R CB -0.294 30.028 30.300 0.037 0.000 0.862 151 R HN 0.205 nan 8.270 nan 0.000 0.436 152 L N 1.167 122.395 121.223 0.009 0.000 2.013 152 L HA -0.167 4.177 4.340 0.007 0.000 0.212 152 L C 2.270 179.066 176.870 -0.122 0.000 1.073 152 L CA 2.307 57.125 54.840 -0.037 0.000 0.753 152 L CB -0.769 41.295 42.059 0.008 0.000 0.890 152 L HN 0.283 nan 8.230 nan 0.000 0.432 153 A N -1.353 121.411 122.820 -0.093 0.000 1.877 153 A HA -0.139 4.185 4.320 0.007 0.000 0.216 153 A C 2.247 179.762 177.584 -0.116 0.000 1.186 153 A CA 2.025 54.004 52.037 -0.096 0.000 0.620 153 A CB -1.097 17.877 19.000 -0.044 0.000 0.822 153 A HN 0.322 nan 8.150 nan 0.000 0.443 154 V N 0.091 119.940 119.914 -0.108 0.000 2.295 154 V HA -0.324 3.801 4.120 0.007 0.000 0.246 154 V C 2.643 178.608 176.094 -0.216 0.000 1.049 154 V CA 2.244 64.470 62.300 -0.123 0.000 1.024 154 V CB -1.036 30.735 31.823 -0.087 0.000 0.648 154 V HN 0.634 nan 8.190 nan 0.000 0.447 155 Q N -0.540 119.070 119.800 -0.316 0.000 2.124 155 Q HA -0.160 4.184 4.340 0.007 0.000 0.202 155 Q C 2.291 177.818 176.000 -0.789 0.000 0.977 155 Q CA 1.761 57.191 55.803 -0.621 0.000 0.850 155 Q CB -0.256 27.981 28.738 -0.834 0.000 0.901 155 Q HN 0.590 nan 8.270 nan 0.000 0.429 156 I N 0.619 120.874 120.570 -0.525 0.000 2.179 156 I HA -0.273 3.901 4.170 0.007 0.000 0.242 156 I C 2.458 178.460 176.117 -0.191 0.000 1.088 156 I CA 0.992 62.115 61.300 -0.294 0.000 1.357 156 I CB -0.416 37.506 38.000 -0.129 0.000 1.051 156 I HN 0.154 nan 8.210 nan 0.000 0.409 157 A N 0.388 123.101 122.820 -0.178 0.000 1.902 157 A HA -0.226 4.098 4.320 0.007 0.000 0.217 157 A C 2.201 179.698 177.584 -0.144 0.000 1.181 157 A CA 1.698 53.649 52.037 -0.144 0.000 0.623 157 A CB -0.587 18.337 19.000 -0.127 0.000 0.818 157 A HN 0.447 nan 8.150 nan 0.000 0.443 158 E N -0.390 119.709 120.200 -0.170 0.000 2.150 158 E HA -0.063 4.291 4.350 0.007 0.000 0.193 158 E C 2.258 178.785 176.600 -0.121 0.000 0.985 158 E CA 0.767 57.083 56.400 -0.139 0.000 0.814 158 E CB -0.237 29.375 29.700 -0.147 0.000 0.752 158 E HN 0.631 nan 8.360 nan 0.000 0.466 159 A N 1.089 123.820 122.820 -0.148 0.000 1.930 159 A HA -0.136 4.188 4.320 0.007 0.000 0.217 159 A C 2.122 179.671 177.584 -0.059 0.000 1.175 159 A CA 0.911 52.922 52.037 -0.045 0.000 0.627 159 A CB -0.430 18.623 19.000 0.089 0.000 0.815 159 A HN 0.125 nan 8.150 nan 0.000 0.443 160 I N -0.883 119.637 120.570 -0.082 0.000 2.315 160 I HA -0.225 3.949 4.170 0.007 0.000 0.248 160 I C 2.658 178.699 176.117 -0.128 0.000 1.117 160 I CA 1.548 62.780 61.300 -0.114 0.000 1.404 160 I CB -0.197 37.764 38.000 -0.065 0.000 1.071 160 I HN 0.367 nan 8.210 nan 0.000 0.419 161 Q N 1.198 120.936 119.800 -0.104 0.000 2.167 161 Q HA -0.234 4.110 4.340 0.007 0.000 0.202 161 Q C 1.957 177.918 176.000 -0.066 0.000 0.970 161 Q CA 1.666 57.420 55.803 -0.082 0.000 0.855 161 Q CB -0.090 28.605 28.738 -0.072 0.000 0.911 161 Q HN 0.509 nan 8.270 nan 0.000 0.438 162 E N -1.345 118.816 120.200 -0.066 0.000 2.051 162 E HA -0.094 4.261 4.350 0.007 0.000 0.189 162 E C 1.779 178.340 176.600 -0.065 0.000 0.979 162 E CA 1.012 57.380 56.400 -0.052 0.000 0.803 162 E CB 0.165 29.843 29.700 -0.037 0.000 0.761 162 E HN 0.257 nan 8.360 nan 0.000 0.451 163 V N 1.597 121.457 119.914 -0.090 0.000 2.237 163 V HA -0.166 3.958 4.120 0.007 0.000 0.245 163 V C 1.466 177.487 176.094 -0.122 0.000 1.046 163 V CA 1.271 63.500 62.300 -0.119 0.000 1.007 163 V CB -0.299 31.422 31.823 -0.169 0.000 0.638 163 V HN 0.184 nan 8.190 nan 0.000 0.445 164 L N -0.062 121.080 121.223 -0.136 0.000 2.334 164 L HA 0.472 4.816 4.340 0.007 0.000 0.272 164 L C -0.049 176.786 176.870 -0.059 0.000 1.020 164 L CA -0.227 54.552 54.840 -0.102 0.000 0.812 164 L CB 1.378 43.351 42.059 -0.143 0.000 1.264 164 L HN 0.130 nan 8.230 nan 0.000 0.439 165 E N 3.108 123.297 120.200 -0.018 0.000 2.969 165 E HA 0.235 4.589 4.350 0.007 0.000 0.213 165 E C -2.356 174.264 176.600 0.033 0.000 1.107 165 E CA -1.592 54.807 56.400 -0.002 0.000 1.007 165 E CB 0.822 30.520 29.700 -0.003 0.000 1.326 165 E HN 0.350 nan 8.360 nan 0.000 0.432 166 P HA 0.043 nan 4.420 nan 0.000 0.277 166 P C 0.537 177.895 177.300 0.096 0.000 1.271 166 P CA -0.312 62.861 63.100 0.122 0.000 0.795 166 P CB 1.262 33.096 31.700 0.224 0.000 1.101 167 Q N -0.780 119.090 119.800 0.117 0.000 2.224 167 Q HA 0.088 4.432 4.340 0.007 0.000 0.203 167 Q C 1.042 177.123 176.000 0.135 0.000 0.970 167 Q CA 1.376 57.244 55.803 0.107 0.000 0.865 167 Q CB -0.335 28.466 28.738 0.105 0.000 0.922 167 Q HN 0.764 nan 8.270 nan 0.000 0.445 168 G N -1.438 107.461 108.800 0.165 0.000 2.489 168 G HA2 0.456 4.420 3.960 0.007 0.000 0.291 168 G HA3 0.456 4.420 3.960 0.007 0.000 0.291 168 G C -1.742 173.066 174.900 -0.152 0.000 1.487 168 G CA -0.571 44.623 45.100 0.157 0.000 0.795 168 G HN -0.064 nan 8.290 nan 0.000 0.513 169 V N -0.670 118.965 119.914 -0.466 0.000 2.971 169 V HA 0.935 5.060 4.120 0.007 0.000 0.309 169 V C 0.334 175.811 176.094 -1.029 0.000 1.130 169 V CA -0.168 61.643 62.300 -0.815 0.000 0.964 169 V CB 2.126 33.733 31.823 -0.360 0.000 1.029 169 V HN 1.553 nan 8.190 nan 0.000 0.427 170 G N 1.473 109.519 108.800 -1.257 0.000 2.687 170 G HA2 0.669 4.633 3.960 0.007 0.000 0.301 170 G HA3 0.669 4.633 3.960 0.007 0.000 0.301 170 G C -1.682 173.034 174.900 -0.308 0.000 1.416 170 G CA -0.549 44.173 45.100 -0.629 0.000 1.005 170 G HN 0.587 nan 8.290 nan 0.000 0.509 171 V N 2.129 122.060 119.914 0.027 0.000 2.531 171 V HA 0.581 4.705 4.120 0.007 0.000 0.301 171 V C -0.491 175.724 176.094 0.201 0.000 1.034 171 V CA -0.710 61.653 62.300 0.105 0.000 0.865 171 V CB 1.910 33.722 31.823 -0.019 0.000 0.995 171 V HN 0.594 nan 8.190 nan 0.000 0.424 172 V N 5.438 125.500 119.914 0.248 0.000 2.444 172 V HA 0.526 4.650 4.120 0.007 0.000 0.294 172 V C -0.404 175.738 176.094 0.081 0.000 1.022 172 V CA -0.591 61.820 62.300 0.185 0.000 0.850 172 V CB 2.053 34.009 31.823 0.221 0.000 0.992 172 V HN 0.600 nan 8.190 nan 0.000 0.426 173 V N 4.344 124.275 119.914 0.029 0.000 2.417 173 V HA 0.517 4.641 4.120 0.007 0.000 0.291 173 V C -0.195 175.945 176.094 0.077 0.000 1.024 173 V CA -0.525 61.751 62.300 -0.040 0.000 0.861 173 V CB 1.756 33.490 31.823 -0.148 0.000 0.985 173 V HN 0.968 nan 8.190 nan 0.000 0.436 174 E N 3.066 123.345 120.200 0.133 0.000 2.191 174 E HA 0.708 5.062 4.350 0.007 0.000 0.263 174 E C -0.284 176.458 176.600 0.237 0.000 0.881 174 E CA -0.345 56.159 56.400 0.174 0.000 0.757 174 E CB 1.782 31.580 29.700 0.163 0.000 1.147 174 E HN 0.868 nan 8.360 nan 0.000 0.414 175 G N 1.778 110.711 108.800 0.221 0.000 2.690 175 G HA2 0.489 4.453 3.960 0.007 0.000 0.291 175 G HA3 0.489 4.453 3.960 0.007 0.000 0.291 175 G C -1.622 173.273 174.900 -0.008 0.000 1.403 175 G CA -0.536 44.629 45.100 0.108 0.000 0.864 175 G HN 0.449 nan 8.290 nan 0.000 0.480 176 V N 0.629 120.353 119.914 -0.317 0.000 2.547 176 V HA 0.602 4.726 4.120 0.007 0.000 0.299 176 V C -0.781 175.096 176.094 -0.362 0.000 1.040 176 V CA -0.860 61.280 62.300 -0.267 0.000 0.913 176 V CB 1.486 33.061 31.823 -0.413 0.000 0.992 176 V HN 0.753 nan 8.190 nan 0.000 0.449 177 H N 7.215 126.222 119.070 -0.106 0.000 2.551 177 H HA 0.337 4.897 4.556 0.006 0.000 0.321 177 H C 0.628 175.965 175.328 0.015 0.000 1.028 177 H CA -0.462 55.589 56.048 0.005 0.000 1.215 177 H CB 1.961 31.709 29.762 -0.023 0.000 1.414 177 H HN 0.577 nan 8.280 nan 0.000 0.480 178 L N 2.001 123.316 121.223 0.154 0.000 2.265 178 L HA -0.175 4.169 4.340 0.007 0.000 0.215 178 L C 2.516 179.440 176.870 0.090 0.000 1.117 178 L CA 0.930 55.853 54.840 0.139 0.000 0.782 178 L CB -0.244 41.932 42.059 0.194 0.000 0.914 178 L HN 0.686 nan 8.230 nan 0.000 0.441 179 C N -2.023 117.329 119.300 0.086 0.000 2.472 179 C HA -0.001 4.463 4.460 0.007 0.000 0.278 179 C C 2.261 177.182 174.990 -0.115 0.000 1.447 179 C CA -0.167 58.800 59.018 -0.084 0.000 1.773 179 C CB -0.740 26.886 27.740 -0.191 0.000 1.793 179 C HN 0.497 nan 8.230 nan 0.000 0.544 180 M N -0.493 119.097 119.600 -0.018 0.000 2.461 180 M HA 0.264 4.748 4.480 0.007 0.000 0.255 180 M C 1.987 178.279 176.300 -0.014 0.000 1.137 180 M CA 0.760 56.042 55.300 -0.030 0.000 1.086 180 M CB 0.089 32.677 32.600 -0.021 0.000 1.356 180 M HN 0.363 nan 8.290 nan 0.000 0.487 181 M N -0.238 119.366 119.600 0.006 0.000 2.718 181 M HA 0.113 4.597 4.480 0.007 0.000 0.259 181 M C 1.950 178.255 176.300 0.009 0.000 1.240 181 M CA 0.865 56.168 55.300 0.005 0.000 1.210 181 M CB 0.019 32.629 32.600 0.017 0.000 1.281 181 M HN 0.232 nan 8.290 nan 0.000 0.515 182 M N 0.772 120.386 119.600 0.024 0.000 2.495 182 M HA 0.334 4.818 4.480 0.007 0.000 0.237 182 M C 0.214 176.525 176.300 0.020 0.000 1.131 182 M CA 0.150 55.468 55.300 0.029 0.000 1.032 182 M CB 0.019 32.651 32.600 0.053 0.000 1.513 182 M HN 0.118 nan 8.290 nan 0.000 0.488 183 R N -1.674 118.825 120.500 -0.002 0.000 2.826 183 R HA 0.758 5.102 4.340 0.007 0.000 0.269 183 R C 0.240 176.522 176.300 -0.030 0.000 1.031 183 R CA -0.533 55.561 56.100 -0.009 0.000 0.900 183 R CB -0.244 30.051 30.300 -0.009 0.000 1.318 183 R HN 0.103 nan 8.270 nan 0.000 0.447 184 G N 0.105 108.892 108.800 -0.021 0.000 2.634 184 G HA2 -0.406 3.558 3.960 0.007 0.000 0.318 184 G HA3 -0.406 3.558 3.960 0.007 0.000 0.318 184 G C 1.000 175.893 174.900 -0.013 0.000 1.207 184 G CA 1.928 47.016 45.100 -0.020 0.000 0.987 184 G HN 1.536 nan 8.290 nan 0.000 0.547 185 V N -1.482 118.420 119.914 -0.019 0.000 2.970 185 V HA 0.244 4.368 4.120 0.007 0.000 0.260 185 V C 1.171 177.258 176.094 -0.012 0.000 1.100 185 V CA 2.330 64.621 62.300 -0.013 0.000 1.122 185 V CB -0.984 30.829 31.823 -0.017 0.000 0.721 185 V HN 1.053 nan 8.190 nan 0.000 0.483 186 E N -0.027 120.164 120.200 -0.016 0.000 2.269 186 E HA -0.193 4.161 4.350 0.007 0.000 0.223 186 E C -0.328 176.260 176.600 -0.019 0.000 1.244 186 E CA 0.391 56.783 56.400 -0.014 0.000 0.713 186 E CB -0.864 28.831 29.700 -0.008 0.000 1.178 186 E HN 0.637 nan 8.360 nan 0.000 0.370 187 K N 0.817 121.205 120.400 -0.020 0.000 2.249 187 K HA 0.132 4.456 4.320 0.007 0.000 0.280 187 K C 1.160 177.730 176.600 -0.049 0.000 1.033 187 K CA -0.098 56.176 56.287 -0.021 0.000 0.946 187 K CB 1.128 33.624 32.500 -0.006 0.000 1.005 187 K HN 0.148 nan 8.250 nan 0.000 0.469 188 Q N 0.944 120.678 119.800 -0.110 0.000 2.396 188 Q HA 0.032 4.376 4.340 0.007 0.000 0.220 188 Q C 1.052 176.900 176.000 -0.253 0.000 0.900 188 Q CA 1.022 56.697 55.803 -0.214 0.000 0.925 188 Q CB 0.220 28.752 28.738 -0.343 0.000 1.065 188 Q HN 0.630 nan 8.270 nan 0.000 0.535 189 H N -0.308 118.765 119.070 0.007 0.000 2.553 189 H HA 0.201 4.760 4.556 0.006 0.000 0.265 189 H C 0.512 175.841 175.328 0.002 0.000 0.964 189 H CA 0.013 56.065 56.048 0.005 0.000 1.156 189 H CB 0.731 30.496 29.762 0.005 0.000 1.411 189 H HN -0.054 nan 8.280 nan 0.000 0.558 190 S N 0.952 116.701 115.700 0.082 0.000 2.576 190 S HA 0.307 4.781 4.470 0.007 0.000 0.276 190 S C 0.050 174.675 174.600 0.041 0.000 1.339 190 S CA -0.483 57.747 58.200 0.051 0.000 1.039 190 S CB 0.638 63.851 63.200 0.022 0.000 0.902 190 S HN 0.423 nan 8.310 nan 0.000 0.516 191 R N 1.326 121.851 120.500 0.042 0.000 2.626 191 R HA 0.456 4.801 4.340 0.007 0.000 0.274 191 R C -1.543 174.793 176.300 0.059 0.000 1.031 191 R CA -0.466 55.667 56.100 0.055 0.000 0.898 191 R CB 1.986 32.313 30.300 0.046 0.000 1.222 191 R HN 0.652 nan 8.270 nan 0.000 0.455 192 T N 2.311 116.927 114.554 0.103 0.000 2.829 192 T HA 0.468 4.822 4.350 0.007 0.000 0.280 192 T C -1.048 173.716 174.700 0.107 0.000 0.999 192 T CA -0.521 61.625 62.100 0.077 0.000 0.983 192 T CB 1.681 70.564 68.868 0.025 0.000 0.968 192 T HN 0.173 nan 8.240 nan 0.000 0.446 193 V N 3.841 123.795 119.914 0.068 0.000 2.448 193 V HA 0.736 4.860 4.120 0.007 0.000 0.295 193 V C 0.268 176.395 176.094 0.055 0.000 1.025 193 V CA -0.717 61.627 62.300 0.074 0.000 0.859 193 V CB 1.793 33.652 31.823 0.060 0.000 0.988 193 V HN 1.137 nan 8.190 nan 0.000 0.431 194 T N 1.067 115.657 114.554 0.060 0.000 2.906 194 T HA 0.909 5.264 4.350 0.007 0.000 0.295 194 T C -0.407 174.322 174.700 0.048 0.000 1.075 194 T CA -0.482 61.643 62.100 0.042 0.000 1.005 194 T CB 2.137 71.024 68.868 0.032 0.000 1.136 194 T HN 0.903 nan 8.240 nan 0.000 0.498 195 S N -0.262 115.466 115.700 0.046 0.000 2.656 195 S HA 0.905 5.379 4.470 0.007 0.000 0.273 195 S C -1.364 173.264 174.600 0.047 0.000 1.168 195 S CA -0.791 57.449 58.200 0.067 0.000 0.817 195 S CB 1.322 64.587 63.200 0.110 0.000 1.146 195 S HN 1.928 nan 8.310 nan 0.000 0.475 196 A N 1.230 124.084 122.820 0.056 0.000 2.465 196 A HA 0.691 5.015 4.320 0.007 0.000 0.292 196 A C -1.204 176.404 177.584 0.040 0.000 1.041 196 A CA -0.632 51.420 52.037 0.025 0.000 0.718 196 A CB 1.234 20.219 19.000 -0.025 0.000 1.266 196 A HN 0.671 nan 8.150 nan 0.000 0.403 197 M N 3.142 122.778 119.600 0.059 0.000 2.243 197 M HA 0.581 5.065 4.480 0.007 0.000 0.324 197 M C -1.002 175.331 176.300 0.056 0.000 1.031 197 M CA -0.219 55.138 55.300 0.095 0.000 0.949 197 M CB 0.869 33.573 32.600 0.174 0.000 1.615 197 M HN 0.619 nan 8.290 nan 0.000 0.430 198 L N 0.904 122.144 121.223 0.028 0.000 2.354 198 L HA 0.885 5.229 4.340 0.007 0.000 0.264 198 L C 0.968 177.880 176.870 0.070 0.000 1.008 198 L CA -0.552 54.299 54.840 0.018 0.000 0.819 198 L CB 2.082 44.117 42.059 -0.040 0.000 1.339 198 L HN 0.936 nan 8.230 nan 0.000 0.420 199 G N 0.969 109.810 108.800 0.068 0.000 2.583 199 G HA2 -0.321 3.643 3.960 0.007 0.000 0.292 199 G HA3 -0.321 3.643 3.960 0.007 0.000 0.292 199 G C 0.896 175.876 174.900 0.133 0.000 1.203 199 G CA 0.784 45.939 45.100 0.091 0.000 0.987 199 G HN 1.027 nan 8.290 nan 0.000 0.554 200 V N -2.191 117.826 119.914 0.172 0.000 2.720 200 V HA 0.087 4.211 4.120 0.007 0.000 0.256 200 V C 2.481 178.656 176.094 0.136 0.000 1.082 200 V CA 2.829 65.209 62.300 0.134 0.000 1.101 200 V CB -0.905 30.980 31.823 0.102 0.000 0.693 200 V HN 0.616 nan 8.190 nan 0.000 0.479 201 F N 0.399 120.352 119.950 0.005 0.000 2.365 201 F HA 0.068 4.599 4.527 0.006 0.000 0.300 201 F C 2.766 178.584 175.800 0.032 0.000 1.090 201 F CA 1.786 59.795 58.000 0.015 0.000 1.408 201 F CB -0.068 38.920 39.000 -0.019 0.000 1.060 201 F HN 0.069 nan 8.300 nan 0.000 0.534 202 R N 0.235 120.850 120.500 0.191 0.000 2.146 202 R HA -0.009 4.335 4.340 0.007 0.000 0.206 202 R C 1.763 178.104 176.300 0.069 0.000 1.049 202 R CA 0.710 56.878 56.100 0.114 0.000 1.029 202 R CB 0.106 30.459 30.300 0.089 0.000 0.949 202 R HN 0.242 nan 8.270 nan 0.000 0.471 203 E N 0.545 120.782 120.200 0.063 0.000 2.011 203 E HA -0.092 4.262 4.350 0.007 0.000 0.191 203 E C 0.312 176.922 176.600 0.016 0.000 0.980 203 E CA 0.419 56.840 56.400 0.036 0.000 0.814 203 E CB -0.160 29.561 29.700 0.036 0.000 0.775 203 E HN 0.073 nan 8.360 nan 0.000 0.454 204 N N 1.703 120.403 118.700 0.000 0.000 2.405 204 N HA -0.083 4.661 4.740 0.007 0.000 0.260 204 N C 0.541 176.025 175.510 -0.045 0.000 1.152 204 N CA 0.251 53.283 53.050 -0.030 0.000 0.948 204 N CB 1.098 39.552 38.487 -0.054 0.000 1.111 204 N HN 0.130 nan 8.380 nan 0.000 0.485 205 Q N 3.541 123.324 119.800 -0.028 0.000 2.119 205 Q HA -0.090 4.254 4.340 0.007 0.000 0.201 205 Q C 0.573 176.547 176.000 -0.045 0.000 0.972 205 Q CA 1.287 57.076 55.803 -0.025 0.000 0.847 205 Q CB 0.310 29.040 28.738 -0.014 0.000 0.903 205 Q HN 0.497 nan 8.270 nan 0.000 0.433 206 K N -0.414 119.954 120.400 -0.054 0.000 2.211 206 K HA -0.028 4.296 4.320 0.007 0.000 0.203 206 K C 2.031 178.572 176.600 -0.097 0.000 1.050 206 K CA 1.082 57.331 56.287 -0.063 0.000 0.945 206 K CB -0.396 32.072 32.500 -0.053 0.000 0.732 206 K HN 0.177 nan 8.250 nan 0.000 0.451 207 T N 1.008 115.474 114.554 -0.146 0.000 2.770 207 T HA -0.085 4.269 4.350 0.007 0.000 0.263 207 T C 1.995 176.496 174.700 -0.332 0.000 1.039 207 T CA 1.075 63.010 62.100 -0.275 0.000 1.142 207 T CB 0.002 68.643 68.868 -0.377 0.000 0.868 207 T HN 0.277 nan 8.240 nan 0.000 0.435 208 R N 0.997 121.362 120.500 -0.225 0.000 2.073 208 R HA -0.092 4.252 4.340 0.007 0.000 0.234 208 R C 2.383 178.707 176.300 0.040 0.000 1.134 208 R CA 1.772 57.847 56.100 -0.041 0.000 0.952 208 R CB -0.169 30.162 30.300 0.051 0.000 0.850 208 R HN 0.445 nan 8.270 nan 0.000 0.433 209 E N 0.197 120.386 120.200 -0.019 0.000 2.085 209 E HA -0.264 4.091 4.350 0.007 0.000 0.194 209 E C 1.823 178.395 176.600 -0.047 0.000 0.994 209 E CA 1.594 57.976 56.400 -0.031 0.000 0.801 209 E CB 0.017 29.692 29.700 -0.042 0.000 0.743 209 E HN 0.457 nan 8.360 nan 0.000 0.453 210 E N -0.376 119.795 120.200 -0.049 0.000 2.106 210 E HA -0.195 4.159 4.350 0.007 0.000 0.192 210 E C 1.885 178.511 176.600 0.044 0.000 0.984 210 E CA 0.938 57.302 56.400 -0.061 0.000 0.806 210 E CB -0.246 29.422 29.700 -0.055 0.000 0.750 210 E HN 0.400 nan 8.360 nan 0.000 0.458 211 F N 1.003 120.939 119.950 -0.023 0.000 2.113 211 F HA -0.158 4.375 4.527 0.010 0.000 0.297 211 F C 1.857 177.723 175.800 0.109 0.000 1.103 211 F CA 1.074 59.150 58.000 0.126 0.000 1.248 211 F CB 0.011 39.135 39.000 0.206 0.000 0.999 211 F HN -0.016 nan 8.300 nan 0.000 0.475 212 L N -0.267 120.814 121.223 -0.237 0.000 2.083 212 L HA -0.211 4.133 4.340 0.007 0.000 0.209 212 L C 2.553 179.282 176.870 -0.235 0.000 1.083 212 L CA 1.239 55.868 54.840 -0.351 0.000 0.752 212 L CB -0.947 41.010 42.059 -0.171 0.000 0.899 212 L HN 0.127 nan 8.230 nan 0.000 0.433 213 S N -1.451 114.150 115.700 -0.166 0.000 2.382 213 S HA -0.180 4.295 4.470 0.007 0.000 0.228 213 S C 1.884 176.386 174.600 -0.163 0.000 1.027 213 S CA 0.876 58.975 58.200 -0.169 0.000 0.991 213 S CB -0.394 62.688 63.200 -0.197 0.000 0.823 213 S HN 0.439 nan 8.310 nan 0.000 0.469 214 H N 0.943 119.950 119.070 -0.104 0.000 2.489 214 H HA 0.091 4.650 4.556 0.005 0.000 0.293 214 H C 1.756 176.997 175.328 -0.145 0.000 1.066 214 H CA 0.797 56.797 56.048 -0.080 0.000 1.305 214 H CB -0.170 29.591 29.762 -0.002 0.000 1.386 214 H HN 0.359 nan 8.280 nan 0.000 0.551 215 L N -0.222 120.919 121.223 -0.137 0.000 2.375 215 L HA 0.042 4.386 4.340 0.007 0.000 0.215 215 L C 1.391 178.146 176.870 -0.192 0.000 1.108 215 L CA 0.292 54.972 54.840 -0.267 0.000 0.830 215 L CB 0.106 41.898 42.059 -0.444 0.000 0.959 215 L HN 0.019 nan 8.230 nan 0.000 0.457 216 R N 0.000 120.420 120.500 -0.133 0.000 2.786 216 R HA 0.000 4.344 4.340 0.007 0.000 0.208 216 R CA 0.000 56.044 56.100 -0.093 0.000 0.921 216 R CB 0.000 30.250 30.300 -0.084 0.000 0.687 216 R HN 0.000 nan 8.270 nan 0.000 0.535