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 2ret_1_B DATA FIRST_RESID 32 DATA SEQUENCE ELSQERTARL NELQRALVXX DSDFRQIALR QTRTXXXXXS KKLLHWADYL DATA SEQUENCE LDSDNKGIXF ARLGWHNPQQ QFPRGEVTKV GYRIKDERLE RVWWRYPDTP DATA SEQUENCE XXQEGVVTPL LSDVEELNVR FYDGKQWINE WSNELTLPAA ISVELTLKDY DATA SEQUENCE GKIARTYLTP EGNLQK 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 32 E HA 0.000 nan 4.350 nan 0.000 0.291 32 E C 0.000 176.602 176.600 0.003 0.000 1.382 32 E CA 0.000 56.401 56.400 0.002 0.000 0.976 32 E CB 0.000 29.701 29.700 0.001 0.000 0.812 33 L N 1.386 122.610 121.223 0.002 0.000 2.201 33 L HA 0.578 4.918 4.340 0.000 0.000 0.212 33 L C 2.959 179.833 176.870 0.006 0.000 1.105 33 L CA 3.130 57.971 54.840 0.002 0.000 0.775 33 L CB -1.849 40.209 42.059 -0.002 0.000 0.913 33 L HN 1.263 nan 8.230 nan 0.000 0.440 34 S N -0.630 115.074 115.700 0.007 0.000 2.442 34 S HA -0.029 4.441 4.470 0.000 0.000 0.236 34 S C 2.273 176.882 174.600 0.015 0.000 1.007 34 S CA 2.095 60.302 58.200 0.012 0.000 0.965 34 S CB -0.528 62.679 63.200 0.011 0.000 0.773 34 S HN 1.042 nan 8.310 nan 0.000 0.504 35 Q N -0.344 119.463 119.800 0.011 0.000 2.079 35 Q HA 0.037 4.377 4.340 0.000 0.000 0.200 35 Q C 2.152 178.161 176.000 0.016 0.000 0.974 35 Q CA 2.185 57.995 55.803 0.012 0.000 0.840 35 Q CB -1.805 26.939 28.738 0.008 0.000 0.898 35 Q HN 0.963 nan 8.270 nan 0.000 0.430 36 E N 0.965 121.174 120.200 0.014 0.000 2.150 36 E HA -0.145 4.205 4.350 0.000 0.000 0.193 36 E C 2.099 178.715 176.600 0.026 0.000 0.985 36 E CA 1.084 57.494 56.400 0.016 0.000 0.814 36 E CB -0.401 29.304 29.700 0.009 0.000 0.752 36 E HN 0.770 nan 8.360 nan 0.000 0.466 37 R N -0.372 120.146 120.500 0.030 0.000 2.119 37 R HA 0.003 4.343 4.340 0.000 0.000 0.222 37 R C 2.695 179.034 176.300 0.065 0.000 1.088 37 R CA 1.621 57.752 56.100 0.052 0.000 0.984 37 R CB -0.111 30.217 30.300 0.047 0.000 0.884 37 R HN 0.392 nan 8.270 nan 0.000 0.447 38 T N 0.787 115.367 114.554 0.043 0.000 2.777 38 T HA -0.091 4.259 4.350 0.000 0.000 0.266 38 T C 1.971 176.693 174.700 0.037 0.000 1.040 38 T CA 1.324 63.446 62.100 0.037 0.000 1.141 38 T CB -0.210 68.672 68.868 0.024 0.000 0.868 38 T HN 0.329 nan 8.240 nan 0.000 0.444 39 A N 1.848 124.688 122.820 0.033 0.000 1.933 39 A HA -0.117 4.203 4.320 0.000 0.000 0.218 39 A C 2.260 179.871 177.584 0.044 0.000 1.175 39 A CA 1.896 53.952 52.037 0.032 0.000 0.628 39 A CB -0.501 18.514 19.000 0.025 0.000 0.814 39 A HN 0.317 nan 8.150 nan 0.000 0.444 40 R N 0.111 120.648 120.500 0.062 0.000 2.066 40 R HA 0.044 4.384 4.340 0.000 0.000 0.232 40 R C 1.855 178.217 176.300 0.103 0.000 1.131 40 R CA 1.631 57.787 56.100 0.093 0.000 0.955 40 R CB -0.902 29.471 30.300 0.121 0.000 0.851 40 R HN 0.478 nan 8.270 nan 0.000 0.432 41 L N 0.601 121.880 121.223 0.093 0.000 2.093 41 L HA -0.156 4.184 4.340 0.000 0.000 0.208 41 L C 1.728 178.608 176.870 0.018 0.000 1.085 41 L CA 1.254 56.119 54.840 0.041 0.000 0.755 41 L CB -0.522 41.552 42.059 0.025 0.000 0.904 41 L HN 0.285 nan 8.230 nan 0.000 0.435 42 N N -0.067 118.649 118.700 0.026 0.000 2.120 42 N HA -0.231 4.509 4.740 0.000 0.000 0.188 42 N C 1.701 177.226 175.510 0.024 0.000 1.024 42 N CA 1.152 54.214 53.050 0.019 0.000 0.852 42 N CB -0.152 38.346 38.487 0.019 0.000 1.003 42 N HN 0.369 nan 8.380 nan 0.000 0.424 43 E N 0.200 120.420 120.200 0.034 0.000 2.058 43 E HA -0.180 4.170 4.350 0.000 0.000 0.194 43 E C 1.818 178.444 176.600 0.043 0.000 0.997 43 E CA 0.796 57.221 56.400 0.040 0.000 0.801 43 E CB -0.061 29.669 29.700 0.050 0.000 0.746 43 E HN 0.105 nan 8.360 nan 0.000 0.450 44 L N 1.409 122.655 121.223 0.039 0.000 2.056 44 L HA -0.180 4.160 4.340 0.000 0.000 0.207 44 L C 2.377 179.255 176.870 0.014 0.000 1.078 44 L CA 1.834 56.689 54.840 0.025 0.000 0.749 44 L CB -0.770 41.281 42.059 -0.012 0.000 0.901 44 L HN 0.185 nan 8.230 nan 0.000 0.433 45 Q N -0.832 118.971 119.800 0.004 0.000 2.077 45 Q HA -0.256 4.084 4.340 0.000 0.000 0.206 45 Q C 2.408 178.424 176.000 0.027 0.000 0.989 45 Q CA 2.035 57.843 55.803 0.007 0.000 0.853 45 Q CB -0.068 28.671 28.738 0.001 0.000 0.907 45 Q HN 0.465 nan 8.270 nan 0.000 0.418 46 R N -0.530 119.989 120.500 0.031 0.000 2.083 46 R HA -0.169 4.171 4.340 0.000 0.000 0.237 46 R C 2.285 178.622 176.300 0.062 0.000 1.137 46 R CA 1.191 57.314 56.100 0.039 0.000 0.951 46 R CB -0.438 29.881 30.300 0.031 0.000 0.851 46 R HN 0.282 nan 8.270 nan 0.000 0.434 47 A N 1.176 124.039 122.820 0.073 0.000 1.908 47 A HA -0.161 4.159 4.320 0.000 0.000 0.218 47 A C 2.189 179.850 177.584 0.127 0.000 1.181 47 A CA 1.301 53.404 52.037 0.111 0.000 0.627 47 A CB -0.557 18.508 19.000 0.108 0.000 0.818 47 A HN 0.206 nan 8.150 nan 0.000 0.445 48 L N -0.551 120.727 121.223 0.092 0.000 2.109 48 L HA -0.057 4.283 4.340 0.000 0.000 0.207 48 L C 1.241 178.184 176.870 0.122 0.000 1.086 48 L CA 0.086 54.986 54.840 0.099 0.000 0.760 48 L CB -0.565 41.525 42.059 0.051 0.000 0.910 48 L HN 0.180 nan 8.230 nan 0.000 0.437 53 S N 0.555 116.331 115.700 0.126 0.000 2.382 53 S HA -0.130 4.340 4.470 0.000 0.000 0.228 53 S C 1.376 176.030 174.600 0.089 0.000 1.027 53 S CA 1.510 59.773 58.200 0.104 0.000 0.991 53 S CB -0.031 63.230 63.200 0.101 0.000 0.823 53 S HN 0.062 nan 8.310 nan 0.000 0.469 54 D N 0.752 121.206 120.400 0.091 0.000 2.146 54 D HA 0.155 4.795 4.640 0.000 0.000 0.209 54 D C 1.592 177.860 176.300 -0.054 0.000 0.973 54 D CA 0.864 54.906 54.000 0.070 0.000 0.860 54 D CB -0.540 40.317 40.800 0.095 0.000 1.015 54 D HN 0.461 nan 8.370 nan 0.000 0.465 55 F N 1.126 120.961 119.950 -0.191 0.000 2.407 55 F HA 0.065 4.592 4.527 0.000 0.000 0.299 55 F C 2.305 177.831 175.800 -0.457 0.000 1.097 55 F CA 0.620 58.269 58.000 -0.585 0.000 1.422 55 F CB -0.034 38.165 39.000 -1.335 0.000 1.067 55 F HN -0.203 nan 8.300 nan 0.000 0.539 56 R N -0.225 120.213 120.500 -0.103 0.000 2.275 56 R HA 0.025 4.365 4.340 0.000 0.000 0.199 56 R C 0.805 177.118 176.300 0.022 0.000 0.989 56 R CA 0.571 56.693 56.100 0.037 0.000 1.016 56 R CB -0.110 30.261 30.300 0.119 0.000 0.918 56 R HN 0.350 nan 8.270 nan 0.000 0.473 57 Q N 0.576 120.379 119.800 0.004 0.000 2.182 57 Q HA 0.249 4.589 4.340 0.000 0.000 0.270 57 Q C -0.464 175.542 176.000 0.010 0.000 0.861 57 Q CA -0.186 55.627 55.803 0.016 0.000 1.098 57 Q CB 0.922 29.682 28.738 0.036 0.000 1.188 57 Q HN 0.270 nan 8.270 nan 0.000 0.464 58 I N 1.640 122.182 120.570 -0.047 0.000 2.683 58 I HA 0.038 4.208 4.170 0.000 0.000 0.286 58 I C 0.358 176.461 176.117 -0.023 0.000 1.175 58 I CA 0.039 61.296 61.300 -0.072 0.000 1.429 58 I CB 0.641 38.477 38.000 -0.273 0.000 1.371 58 I HN 0.113 nan 8.210 nan 0.000 0.569 59 A N 6.782 129.614 122.820 0.020 0.000 2.324 59 A HA 0.513 4.833 4.320 0.000 0.000 0.330 59 A C -0.465 177.123 177.584 0.006 0.000 1.165 59 A CA -0.644 51.395 52.037 0.002 0.000 0.813 59 A CB 1.160 20.153 19.000 -0.012 0.000 1.197 59 A HN 0.622 nan 8.150 nan 0.000 0.484 60 L N 2.239 123.460 121.223 -0.003 0.000 2.400 60 L HA 0.407 4.747 4.340 0.000 0.000 0.262 60 L C 0.286 177.159 176.870 0.005 0.000 1.309 60 L CA 0.685 55.528 54.840 0.004 0.000 1.186 60 L CB -1.247 40.814 42.059 0.004 0.000 1.375 60 L HN 0.667 nan 8.230 nan 0.000 0.433 61 R N 1.658 122.166 120.500 0.013 0.000 2.518 61 R HA 0.328 4.668 4.340 0.000 0.000 0.287 61 R C -1.007 175.307 176.300 0.023 0.000 1.135 61 R CA -0.395 55.709 56.100 0.007 0.000 0.967 61 R CB 0.949 31.243 30.300 -0.011 0.000 1.212 61 R HN 0.502 nan 8.270 nan 0.000 0.422 62 Q N 1.836 121.647 119.800 0.018 0.000 2.352 62 Q HA 0.329 4.669 4.340 0.000 0.000 0.260 62 Q C -0.373 175.652 176.000 0.041 0.000 0.976 62 Q CA 0.240 56.060 55.803 0.029 0.000 0.881 62 Q CB 1.365 30.111 28.738 0.013 0.000 1.235 62 Q HN 0.743 nan 8.270 nan 0.000 0.419 63 T N -0.584 114.035 114.554 0.108 0.000 2.907 63 T HA 0.531 4.881 4.350 0.000 0.000 0.292 63 T C -0.344 174.443 174.700 0.145 0.000 1.043 63 T CA -1.176 60.982 62.100 0.097 0.000 1.003 63 T CB 1.393 70.308 68.868 0.078 0.000 1.084 63 T HN 0.427 nan 8.240 nan 0.000 0.483 64 R N 1.250 121.747 120.500 -0.004 0.000 2.438 64 R HA 0.676 5.016 4.340 0.000 0.000 0.287 64 R C -0.196 176.079 176.300 -0.042 0.000 1.077 64 R CA -0.281 55.816 56.100 -0.005 0.000 1.034 64 R CB 0.631 30.892 30.300 -0.064 0.000 0.993 64 R HN 0.915 nan 8.270 nan 0.000 0.459 72 K N 2.524 122.939 120.400 0.025 0.000 2.166 72 K HA 0.720 5.040 4.320 0.000 0.000 0.245 72 K C -0.635 175.967 176.600 0.002 0.000 0.967 72 K CA -1.072 55.242 56.287 0.045 0.000 0.863 72 K CB 1.625 34.138 32.500 0.022 0.000 1.107 72 K HN 0.607 nan 8.250 nan 0.000 0.436 73 K N 1.159 121.530 120.400 -0.048 0.000 2.508 73 K HA 0.289 4.609 4.320 0.000 0.000 0.260 73 K C 0.594 177.083 176.600 -0.185 0.000 0.949 73 K CA -0.613 55.531 56.287 -0.238 0.000 0.834 73 K CB 1.964 34.108 32.500 -0.593 0.000 1.365 73 K HN 0.337 nan 8.250 nan 0.000 0.437 74 L N 0.985 122.156 121.223 -0.088 0.000 2.005 74 L HA 0.009 4.349 4.340 0.000 0.000 0.207 74 L C 0.256 177.137 176.870 0.018 0.000 1.072 74 L CA 1.327 56.168 54.840 0.002 0.000 0.744 74 L CB 0.087 42.184 42.059 0.064 0.000 0.895 74 L HN 0.371 nan 8.230 nan 0.000 0.433 75 L N -0.830 120.383 121.223 -0.016 0.000 2.381 75 L HA 0.369 4.709 4.340 0.000 0.000 0.274 75 L C -0.842 176.041 176.870 0.022 0.000 0.988 75 L CA -0.515 54.384 54.840 0.098 0.000 0.824 75 L CB 1.767 43.877 42.059 0.084 0.000 1.263 75 L HN 0.044 nan 8.230 nan 0.000 0.410 76 H N 3.173 122.416 119.070 0.288 0.000 2.459 76 H HA 0.280 4.836 4.556 0.000 0.000 0.332 76 H C -1.371 174.229 175.328 0.453 0.000 1.094 76 H CA -0.423 55.788 56.048 0.272 0.000 1.224 76 H CB 2.206 32.072 29.762 0.173 0.000 1.449 76 H HN 0.662 nan 8.280 nan 0.000 0.484 77 W N 2.821 124.283 121.300 0.269 0.000 2.916 77 W HA 0.487 5.147 4.660 0.000 0.000 0.317 77 W C -2.150 174.483 176.519 0.191 0.000 1.047 77 W CA -0.519 56.995 57.345 0.281 0.000 1.234 77 W CB 1.175 30.868 29.460 0.388 0.000 1.143 77 W HN 0.707 nan 8.180 nan 0.000 0.372 78 A N 3.813 126.416 122.820 -0.361 0.000 2.605 78 A HA 0.420 4.740 4.320 0.000 0.000 0.294 78 A C -1.091 176.194 177.584 -0.498 0.000 1.062 78 A CA -0.642 51.151 52.037 -0.407 0.000 0.682 78 A CB 1.488 20.412 19.000 -0.126 0.000 1.278 78 A HN 0.381 nan 8.150 nan 0.000 0.410 79 D N 0.743 120.814 120.400 -0.547 0.000 2.488 79 D HA 0.291 4.931 4.640 0.000 0.000 0.238 79 D C 0.206 176.126 176.300 -0.633 0.000 1.138 79 D CA 1.722 55.242 54.000 -0.801 0.000 0.873 79 D CB -0.238 39.903 40.800 -1.097 0.000 1.183 79 D HN 0.616 nan 8.370 nan 0.000 0.458 80 Y N -2.125 118.141 120.300 -0.057 0.000 4.881 80 Y HA -0.315 4.235 4.550 0.000 0.000 0.241 80 Y C 0.798 176.700 175.900 0.004 0.000 0.985 80 Y CA -0.584 57.507 58.100 -0.015 0.000 1.976 80 Y CB -1.732 36.721 38.460 -0.011 0.000 1.528 80 Y HN 0.312 nan 8.280 nan 0.000 0.581 81 L N 2.027 123.285 121.223 0.058 0.000 2.514 81 L HA 0.122 4.462 4.340 0.000 0.000 0.280 81 L C 1.125 178.065 176.870 0.118 0.000 1.223 81 L CA 0.785 55.675 54.840 0.083 0.000 0.864 81 L CB 0.275 42.386 42.059 0.087 0.000 1.118 81 L HN 0.276 nan 8.230 nan 0.000 0.494 82 L N 3.651 124.942 121.223 0.114 0.000 4.001 82 L HA -0.295 4.045 4.340 0.000 0.000 0.413 82 L C 0.661 177.604 176.870 0.121 0.000 1.185 82 L CA 0.708 55.630 54.840 0.136 0.000 0.963 82 L CB -1.901 40.267 42.059 0.182 0.000 1.976 82 L HN 0.952 nan 8.230 nan 0.000 0.939 83 D N -0.600 119.870 120.400 0.117 0.000 3.041 83 D HA -0.176 4.464 4.640 0.000 0.000 0.220 83 D C 0.597 176.971 176.300 0.122 0.000 1.157 83 D CA 1.257 55.321 54.000 0.106 0.000 0.876 83 D CB -0.536 40.309 40.800 0.075 0.000 1.107 83 D HN 0.572 nan 8.370 nan 0.000 0.422 84 S N -0.417 115.370 115.700 0.146 0.000 2.563 84 S HA 0.018 4.488 4.470 0.000 0.000 0.284 84 S C 1.097 175.816 174.600 0.198 0.000 1.331 84 S CA 0.341 58.630 58.200 0.149 0.000 1.047 84 S CB 0.687 63.964 63.200 0.128 0.000 0.859 84 S HN 0.170 nan 8.310 nan 0.000 0.514 85 D N 2.200 122.696 120.400 0.159 0.000 2.269 85 D HA -0.003 4.637 4.640 0.000 0.000 0.208 85 D C 1.213 177.644 176.300 0.219 0.000 0.963 85 D CA 0.884 54.988 54.000 0.173 0.000 0.864 85 D CB 0.018 40.885 40.800 0.111 0.000 0.936 85 D HN 0.724 nan 8.370 nan 0.000 0.505 86 N N -0.785 117.999 118.700 0.140 0.000 2.342 86 N HA 0.036 4.776 4.740 0.000 0.000 0.128 86 N C 0.074 175.515 175.510 -0.116 0.000 1.745 86 N CA -0.482 52.584 53.050 0.028 0.000 1.221 86 N CB 0.669 39.175 38.487 0.031 0.000 1.349 86 N HN -0.320 nan 8.380 nan 0.000 0.294 87 K N 0.750 121.072 120.400 -0.131 0.000 2.237 87 K HA 0.491 4.811 4.320 0.000 0.000 0.270 87 K C 0.019 176.577 176.600 -0.070 0.000 1.015 87 K CA -0.112 55.998 56.287 -0.295 0.000 0.949 87 K CB 0.914 33.155 32.500 -0.431 0.000 0.976 87 K HN 0.656 nan 8.250 nan 0.000 0.472 88 G N 1.283 110.025 108.800 -0.097 0.000 2.574 88 G HA2 0.695 4.655 3.960 0.000 0.000 0.299 88 G HA3 0.695 4.655 3.960 0.000 0.000 0.299 88 G C -1.191 173.959 174.900 0.415 0.000 1.298 88 G CA -0.506 44.712 45.100 0.197 0.000 0.952 88 G HN 0.541 nan 8.290 nan 0.000 0.477 92 A N 1.748 124.707 122.820 0.231 0.000 2.354 92 A HA 0.835 5.155 4.320 0.000 0.000 0.269 92 A C -0.235 177.455 177.584 0.177 0.000 1.109 92 A CA -0.405 51.685 52.037 0.089 0.000 0.800 92 A CB 0.502 19.523 19.000 0.036 0.000 1.045 92 A HN 1.020 nan 8.150 nan 0.000 0.489 93 R N 1.260 121.794 120.500 0.058 0.000 2.771 93 R HA 0.644 4.984 4.340 0.000 0.000 0.274 93 R C -1.194 175.078 176.300 -0.046 0.000 0.987 93 R CA -0.973 55.170 56.100 0.072 0.000 0.908 93 R CB 0.861 31.250 30.300 0.150 0.000 1.213 93 R HN 0.492 nan 8.270 nan 0.000 0.468 94 L N 2.911 124.101 121.223 -0.055 0.000 2.597 94 L HA 0.228 4.568 4.340 0.000 0.000 0.271 94 L C 0.913 177.707 176.870 -0.125 0.000 1.157 94 L CA 0.919 55.679 54.840 -0.134 0.000 0.928 94 L CB 0.759 42.741 42.059 -0.128 0.000 1.216 94 L HN 0.973 nan 8.230 nan 0.000 0.481 95 G N 4.711 113.354 108.800 -0.261 0.000 2.408 95 G HA2 0.061 4.021 3.960 0.000 0.000 0.213 95 G HA3 0.061 4.021 3.960 0.000 0.000 0.213 95 G C -0.331 174.603 174.900 0.056 0.000 1.177 95 G CA 0.635 45.612 45.100 -0.205 0.000 0.802 95 G HN 0.804 nan 8.290 nan 0.000 0.533 96 W N -2.227 119.027 121.300 -0.077 0.000 3.064 96 W HA 0.613 5.273 4.660 0.000 0.000 0.328 96 W C -1.463 174.934 176.519 -0.203 0.000 1.210 96 W CA -1.711 55.568 57.345 -0.110 0.000 1.178 96 W CB 0.116 29.570 29.460 -0.010 0.000 1.416 96 W HN -0.014 nan 8.180 nan 0.000 0.568 97 H N 1.869 121.116 119.070 0.295 0.000 2.580 97 H HA 0.342 4.899 4.556 0.000 0.000 0.322 97 H C 0.279 175.785 175.328 0.297 0.000 1.082 97 H CA -0.059 56.108 56.048 0.198 0.000 1.383 97 H CB 0.574 30.413 29.762 0.128 0.000 1.450 97 H HN 0.209 nan 8.280 nan 0.000 0.505 98 N N 4.107 123.008 118.700 0.335 0.000 2.467 98 N HA 0.107 4.847 4.740 0.000 0.000 0.262 98 N C -2.312 173.320 175.510 0.203 0.000 1.234 98 N CA -1.567 51.655 53.050 0.287 0.000 0.952 98 N CB 0.401 39.012 38.487 0.207 0.000 1.158 98 N HN 0.466 nan 8.380 nan 0.000 0.463 99 P HA -0.013 nan 4.420 nan 0.000 0.267 99 P C 0.572 177.931 177.300 0.099 0.000 1.200 99 P CA -0.034 63.129 63.100 0.105 0.000 0.772 99 P CB 0.929 32.676 31.700 0.080 0.000 0.855 100 Q N 1.505 121.352 119.800 0.078 0.000 2.133 100 Q HA -0.240 4.100 4.340 0.000 0.000 0.208 100 Q C 2.054 178.106 176.000 0.087 0.000 0.991 100 Q CA 1.979 57.827 55.803 0.075 0.000 0.867 100 Q CB -0.272 28.498 28.738 0.052 0.000 0.911 100 Q HN 0.603 nan 8.270 nan 0.000 0.417 101 Q N 0.565 120.413 119.800 0.080 0.000 2.234 101 Q HA -0.154 4.186 4.340 0.000 0.000 0.206 101 Q C 0.688 176.758 176.000 0.116 0.000 0.980 101 Q CA 0.921 56.775 55.803 0.084 0.000 0.869 101 Q CB -0.462 28.316 28.738 0.068 0.000 0.912 101 Q HN 0.415 nan 8.270 nan 0.000 0.436 102 Q N -0.059 119.818 119.800 0.128 0.000 2.288 102 Q HA 0.338 4.678 4.340 0.000 0.000 0.254 102 Q C -1.577 174.544 176.000 0.202 0.000 0.932 102 Q CA -0.468 55.425 55.803 0.150 0.000 0.902 102 Q CB 0.594 29.410 28.738 0.130 0.000 1.203 102 Q HN 0.187 nan 8.270 nan 0.000 0.415 103 F N 5.615 125.600 119.950 0.058 0.000 2.469 103 F HA 0.560 5.087 4.527 0.000 0.000 0.332 103 F C -2.007 173.824 175.800 0.051 0.000 1.103 103 F CA -2.219 55.812 58.000 0.051 0.000 0.979 103 F CB 1.018 40.041 39.000 0.038 0.000 1.137 103 F HN 0.540 nan 8.300 nan 0.000 0.463 104 P HA 0.237 nan 4.420 nan 0.000 0.274 104 P C 0.190 177.312 177.300 -0.297 0.000 1.256 104 P CA -0.385 62.139 63.100 -0.959 0.000 0.795 104 P CB 0.985 32.214 31.700 -0.785 0.000 1.038 105 R N -0.226 120.166 120.500 -0.179 0.000 2.093 105 R HA 0.060 4.400 4.340 0.000 0.000 0.224 105 R C 0.899 177.222 176.300 0.038 0.000 1.101 105 R CA 0.946 57.059 56.100 0.022 0.000 0.979 105 R CB -0.469 29.889 30.300 0.098 0.000 0.877 105 R HN 0.683 nan 8.270 nan 0.000 0.441 106 G N 0.696 109.459 108.800 -0.062 0.000 2.372 106 G HA2 0.202 4.162 3.960 0.000 0.000 0.323 106 G HA3 0.202 4.162 3.960 0.000 0.000 0.323 106 G C -1.446 173.314 174.900 -0.234 0.000 1.152 106 G CA -0.413 44.601 45.100 -0.144 0.000 0.906 106 G HN 0.060 nan 8.290 nan 0.000 0.460 107 E N 1.574 121.544 120.200 -0.383 0.000 2.115 107 E HA 0.392 4.742 4.350 0.000 0.000 0.282 107 E C -0.236 176.032 176.600 -0.553 0.000 0.987 107 E CA -0.323 55.761 56.400 -0.526 0.000 0.797 107 E CB 1.329 30.472 29.700 -0.928 0.000 1.086 107 E HN 0.175 nan 8.360 nan 0.000 0.397 108 V N 5.202 124.901 119.914 -0.359 0.000 2.432 108 V HA 0.358 4.478 4.120 0.000 0.000 0.275 108 V C 0.647 176.551 176.094 -0.318 0.000 1.043 108 V CA -0.269 61.862 62.300 -0.281 0.000 0.925 108 V CB 0.981 32.703 31.823 -0.168 0.000 0.985 108 V HN 0.887 nan 8.190 nan 0.000 0.466 109 T N 2.221 116.578 114.554 -0.327 0.000 2.889 109 T HA 0.682 5.032 4.350 0.000 0.000 0.278 109 T C -0.552 173.968 174.700 -0.300 0.000 0.995 109 T CA -0.908 60.957 62.100 -0.393 0.000 0.966 109 T CB 2.030 70.653 68.868 -0.407 0.000 1.237 109 T HN 0.571 nan 8.240 nan 0.000 0.591 110 K N 0.235 120.410 120.400 -0.374 0.000 2.468 110 K HA 0.633 4.953 4.320 0.000 0.000 0.252 110 K C -1.396 175.123 176.600 -0.135 0.000 0.932 110 K CA -0.907 55.251 56.287 -0.214 0.000 0.794 110 K CB 2.070 34.443 32.500 -0.211 0.000 1.241 110 K HN 0.774 nan 8.250 nan 0.000 0.428 111 V N -0.497 119.294 119.914 -0.206 0.000 3.007 111 V HA 0.987 5.107 4.120 0.000 0.000 0.311 111 V C -0.501 175.415 176.094 -0.297 0.000 1.120 111 V CA -0.410 61.756 62.300 -0.223 0.000 0.980 111 V CB 1.632 33.257 31.823 -0.330 0.000 1.033 111 V HN 0.868 nan 8.190 nan 0.000 0.429 112 G N 1.113 109.834 108.800 -0.132 0.000 2.694 112 G HA2 0.743 4.703 3.960 0.000 0.000 0.290 112 G HA3 0.743 4.703 3.960 0.000 0.000 0.290 112 G C -2.425 172.416 174.900 -0.098 0.000 1.386 112 G CA -0.775 44.313 45.100 -0.020 0.000 0.872 112 G HN 0.768 nan 8.290 nan 0.000 0.475 113 Y N -0.430 119.967 120.300 0.163 0.000 2.512 113 Y HA 0.753 5.303 4.550 0.000 0.000 0.348 113 Y C 0.586 176.615 175.900 0.215 0.000 0.990 113 Y CA -0.790 57.430 58.100 0.202 0.000 1.033 113 Y CB 2.632 41.277 38.460 0.308 0.000 1.259 113 Y HN 0.870 nan 8.280 nan 0.000 0.461 114 R N 1.337 122.010 120.500 0.288 0.000 2.752 114 R HA 0.713 5.053 4.340 0.000 0.000 0.271 114 R C -2.179 174.234 176.300 0.187 0.000 1.026 114 R CA -0.929 55.305 56.100 0.223 0.000 0.901 114 R CB 1.420 31.816 30.300 0.159 0.000 1.243 114 R HN 0.428 nan 8.270 nan 0.000 0.463 115 I N 1.474 122.137 120.570 0.156 0.000 2.377 115 I HA 0.422 4.593 4.170 0.000 0.000 0.293 115 I C -0.485 175.693 176.117 0.102 0.000 0.987 115 I CA -0.791 60.585 61.300 0.127 0.000 1.185 115 I CB 1.491 39.562 38.000 0.120 0.000 1.341 115 I HN 0.527 nan 8.210 nan 0.000 0.455 116 K N 5.171 125.621 120.400 0.082 0.000 2.535 116 K HA 0.202 4.522 4.320 0.000 0.000 0.253 116 K C -0.845 175.788 176.600 0.054 0.000 0.953 116 K CA -0.483 55.843 56.287 0.064 0.000 0.863 116 K CB 1.455 33.986 32.500 0.051 0.000 1.111 116 K HN 0.527 nan 8.250 nan 0.000 0.431 117 D N 3.220 123.650 120.400 0.051 0.000 2.737 117 D HA -0.180 4.460 4.640 0.000 0.000 0.238 117 D C -0.455 175.871 176.300 0.044 0.000 1.157 117 D CA 1.060 55.085 54.000 0.042 0.000 0.694 117 D CB -0.427 40.392 40.800 0.032 0.000 1.021 117 D HN 0.804 nan 8.370 nan 0.000 0.420 118 E N -1.713 118.519 120.200 0.054 0.000 2.722 118 E HA -0.295 4.055 4.350 0.000 0.000 0.265 118 E C 0.223 176.859 176.600 0.060 0.000 1.081 118 E CA 0.848 57.282 56.400 0.056 0.000 0.781 118 E CB -0.478 29.249 29.700 0.045 0.000 1.372 118 E HN 0.472 nan 8.360 nan 0.000 0.423 119 R N 0.538 121.077 120.500 0.064 0.000 2.387 119 R HA 0.394 4.734 4.340 0.000 0.000 0.314 119 R C -0.473 175.882 176.300 0.092 0.000 0.958 119 R CA -1.010 55.132 56.100 0.069 0.000 0.846 119 R CB 1.229 31.561 30.300 0.053 0.000 1.147 119 R HN -0.032 nan 8.270 nan 0.000 0.447 120 L N 3.094 124.384 121.223 0.113 0.000 2.360 120 L HA 0.152 4.492 4.340 0.000 0.000 0.276 120 L C -0.379 176.569 176.870 0.130 0.000 1.121 120 L CA 0.867 55.801 54.840 0.158 0.000 0.845 120 L CB 0.490 42.668 42.059 0.200 0.000 1.143 120 L HN 0.549 nan 8.230 nan 0.000 0.452 121 E N 5.038 125.307 120.200 0.115 0.000 2.238 121 E HA 0.422 4.772 4.350 0.000 0.000 0.267 121 E C -1.050 175.512 176.600 -0.063 0.000 0.887 121 E CA -1.018 55.399 56.400 0.027 0.000 0.769 121 E CB 2.228 31.933 29.700 0.009 0.000 1.187 121 E HN 0.427 nan 8.360 nan 0.000 0.416 122 R N 2.488 122.865 120.500 -0.206 0.000 2.445 122 R HA 0.459 4.799 4.340 0.000 0.000 0.308 122 R C -1.371 174.719 176.300 -0.350 0.000 0.961 122 R CA -0.451 55.344 56.100 -0.508 0.000 0.862 122 R CB 1.247 31.215 30.300 -0.553 0.000 1.144 122 R HN 0.309 nan 8.270 nan 0.000 0.447 123 V N 4.617 124.298 119.914 -0.387 0.000 2.628 123 V HA 0.516 4.636 4.120 0.000 0.000 0.306 123 V C -0.953 174.852 176.094 -0.481 0.000 1.045 123 V CA -0.854 61.172 62.300 -0.457 0.000 0.905 123 V CB 1.800 33.306 31.823 -0.528 0.000 0.997 123 V HN 0.854 nan 8.190 nan 0.000 0.436 124 W N 4.841 125.648 121.300 -0.821 0.000 2.957 124 W HA 0.684 5.344 4.660 0.000 0.000 0.336 124 W C -1.768 174.393 176.519 -0.597 0.000 1.087 124 W CA -0.840 56.203 57.345 -0.504 0.000 1.235 124 W CB 1.538 30.808 29.460 -0.315 0.000 1.399 124 W HN 0.507 nan 8.180 nan 0.000 0.480 125 W N 6.099 126.888 121.300 -0.852 0.000 2.785 125 W HA 0.226 4.886 4.660 0.000 0.000 0.333 125 W C 0.935 176.511 176.519 -1.571 0.000 1.062 125 W CA -0.886 55.927 57.345 -0.887 0.000 1.233 125 W CB 2.020 31.198 29.460 -0.471 0.000 1.413 125 W HN 0.477 nan 8.180 nan 0.000 0.489 126 R N 1.516 121.310 120.500 -1.176 0.000 2.092 126 R HA -0.106 4.234 4.340 0.000 0.000 0.231 126 R C -0.243 175.493 176.300 -0.941 0.000 1.119 126 R CA 1.627 57.055 56.100 -1.120 0.000 0.970 126 R CB -0.426 29.458 30.300 -0.694 0.000 0.864 126 R HN 0.332 nan 8.270 nan 0.000 0.440 127 Y N -0.827 119.331 120.300 -0.235 0.000 2.377 127 Y HA 0.357 4.908 4.550 0.000 0.000 0.339 127 Y C -1.661 174.113 175.900 -0.211 0.000 1.011 127 Y CA -3.183 54.807 58.100 -0.184 0.000 1.093 127 Y CB 1.814 40.208 38.460 -0.111 0.000 1.201 127 Y HN -0.028 nan 8.280 nan 0.000 0.455 128 P HA -0.051 nan 4.420 nan 0.000 0.223 128 P C -0.585 176.628 177.300 -0.145 0.000 1.151 128 P CA 1.320 64.340 63.100 -0.133 0.000 0.787 128 P CB 0.452 32.094 31.700 -0.096 0.000 0.788 129 D N -0.627 119.726 120.400 -0.079 0.000 2.441 129 D HA 0.290 4.930 4.640 0.000 0.000 0.231 129 D C -0.422 175.826 176.300 -0.087 0.000 1.073 129 D CA 0.188 54.128 54.000 -0.101 0.000 0.850 129 D CB 1.055 41.809 40.800 -0.077 0.000 1.062 129 D HN -0.215 nan 8.370 nan 0.000 0.524 130 T N 1.952 116.421 114.554 -0.143 0.000 2.937 130 T HA 0.480 4.830 4.350 0.000 0.000 0.297 130 T C -2.232 172.408 174.700 -0.100 0.000 0.991 130 T CA -1.435 60.604 62.100 -0.102 0.000 0.990 130 T CB 0.996 69.754 68.868 -0.184 0.000 0.991 130 T HN 0.008 nan 8.240 nan 0.000 0.440 135 E N 0.259 120.572 120.200 0.187 0.000 2.383 135 E HA 0.694 5.044 4.350 0.000 0.000 0.264 135 E C 0.772 177.404 176.600 0.053 0.000 1.050 135 E CA 0.036 56.537 56.400 0.169 0.000 0.896 135 E CB 1.183 30.925 29.700 0.071 0.000 0.982 135 E HN 1.852 nan 8.360 nan 0.000 0.424 136 G N -0.449 108.230 108.800 -0.202 0.000 2.504 136 G HA2 0.447 4.407 3.960 0.000 0.000 0.288 136 G HA3 0.447 4.407 3.960 0.000 0.000 0.288 136 G C -0.235 174.389 174.900 -0.461 0.000 1.182 136 G CA -0.303 44.242 45.100 -0.925 0.000 0.894 136 G HN 0.721 nan 8.290 nan 0.000 0.521 137 V N 0.965 120.657 119.914 -0.370 0.000 2.405 137 V HA 0.154 4.274 4.120 0.000 0.000 0.264 137 V C 0.264 176.228 176.094 -0.216 0.000 1.048 137 V CA -0.386 61.813 62.300 -0.168 0.000 0.966 137 V CB 0.844 32.655 31.823 -0.020 0.000 1.015 137 V HN 0.405 nan 8.190 nan 0.000 0.477 138 V N 4.662 124.469 119.914 -0.178 0.000 2.432 138 V HA 0.352 4.472 4.120 0.000 0.000 0.275 138 V C 0.489 176.510 176.094 -0.123 0.000 1.043 138 V CA -0.207 61.998 62.300 -0.159 0.000 0.925 138 V CB 1.484 33.238 31.823 -0.115 0.000 0.985 138 V HN 0.903 nan 8.190 nan 0.000 0.466 139 T N 7.631 122.110 114.554 -0.127 0.000 2.788 139 T HA 0.363 4.713 4.350 0.000 0.000 0.296 139 T C -2.659 172.006 174.700 -0.057 0.000 1.009 139 T CA -1.291 60.753 62.100 -0.094 0.000 0.949 139 T CB 1.531 70.335 68.868 -0.107 0.000 0.946 139 T HN 0.438 nan 8.240 nan 0.000 0.453 140 P HA 0.125 nan 4.420 nan 0.000 0.263 140 P C 0.342 177.652 177.300 0.016 0.000 1.247 140 P CA -0.295 62.804 63.100 -0.001 0.000 0.876 140 P CB 0.507 32.207 31.700 0.000 0.000 0.928 141 L N 4.439 125.688 121.223 0.043 0.000 2.253 141 L HA 0.315 4.655 4.340 0.000 0.000 0.205 141 L C 0.356 177.275 176.870 0.080 0.000 1.078 141 L CA 1.147 56.029 54.840 0.070 0.000 0.805 141 L CB -0.136 41.999 42.059 0.126 0.000 0.963 141 L HN 0.220 nan 8.230 nan 0.000 0.459 142 L N -0.708 120.567 121.223 0.086 0.000 2.639 142 L HA 0.361 4.701 4.340 0.000 0.000 0.264 142 L C -0.309 176.608 176.870 0.078 0.000 0.948 142 L CA -0.194 54.697 54.840 0.085 0.000 0.912 142 L CB 1.411 43.532 42.059 0.104 0.000 1.294 142 L HN 0.130 nan 8.230 nan 0.000 0.412 143 S N 1.781 117.520 115.700 0.064 0.000 2.632 143 S HA 0.512 4.982 4.470 0.000 0.000 0.267 143 S C -0.206 174.429 174.600 0.059 0.000 1.276 143 S CA -0.139 58.094 58.200 0.055 0.000 0.998 143 S CB 0.918 64.144 63.200 0.042 0.000 0.953 143 S HN 0.695 nan 8.310 nan 0.000 0.547 144 D N -0.666 119.764 120.400 0.050 0.000 2.697 144 D HA -0.107 4.533 4.640 0.000 0.000 0.238 144 D C -1.073 175.263 176.300 0.059 0.000 1.152 144 D CA 0.583 54.610 54.000 0.046 0.000 0.666 144 D CB -1.586 39.233 40.800 0.033 0.000 1.037 144 D HN 0.420 nan 8.370 nan 0.000 0.423 145 V N 0.608 120.562 119.914 0.067 0.000 2.357 145 V HA 0.147 4.267 4.120 0.000 0.000 0.284 145 V C 1.384 177.521 176.094 0.072 0.000 1.018 145 V CA -0.460 61.886 62.300 0.076 0.000 0.841 145 V CB 1.883 33.762 31.823 0.094 0.000 0.991 145 V HN 0.061 nan 8.190 nan 0.000 0.437 146 E N 2.826 123.064 120.200 0.064 0.000 2.122 146 E HA 0.062 4.412 4.350 0.000 0.000 0.190 146 E C 0.606 177.249 176.600 0.071 0.000 0.977 146 E CA 0.598 57.034 56.400 0.060 0.000 0.820 146 E CB 0.699 30.428 29.700 0.048 0.000 0.770 146 E HN 0.741 nan 8.360 nan 0.000 0.462 147 E N 0.202 120.448 120.200 0.077 0.000 2.356 147 E HA 0.360 4.710 4.350 0.000 0.000 0.275 147 E C -1.949 174.715 176.600 0.107 0.000 0.904 147 E CA -0.757 55.696 56.400 0.088 0.000 0.757 147 E CB 1.770 31.514 29.700 0.074 0.000 1.232 147 E HN -0.096 nan 8.360 nan 0.000 0.442 148 L N 3.527 124.839 121.223 0.149 0.000 2.325 148 L HA 0.585 4.925 4.340 0.000 0.000 0.281 148 L C -1.591 175.453 176.870 0.291 0.000 1.004 148 L CA -0.284 54.677 54.840 0.201 0.000 0.823 148 L CB 1.319 43.542 42.059 0.275 0.000 1.236 148 L HN 0.499 nan 8.230 nan 0.000 0.415 149 N N 3.428 122.249 118.700 0.203 0.000 2.258 149 N HA 0.751 5.491 4.740 0.000 0.000 0.299 149 N C -1.875 173.575 175.510 -0.101 0.000 1.047 149 N CA -0.378 52.806 53.050 0.224 0.000 0.814 149 N CB 2.247 40.809 38.487 0.124 0.000 1.413 149 N HN 0.351 nan 8.380 nan 0.000 0.478 150 V N 3.013 122.666 119.914 -0.436 0.000 2.656 150 V HA 0.619 4.739 4.120 0.000 0.000 0.307 150 V C -0.248 175.256 176.094 -0.984 0.000 1.051 150 V CA -0.683 61.060 62.300 -0.928 0.000 0.893 150 V CB 1.793 32.754 31.823 -1.437 0.000 0.999 150 V HN 0.628 nan 8.190 nan 0.000 0.426 151 R N 2.885 122.882 120.500 -0.838 0.000 2.807 151 R HA 0.764 5.104 4.340 0.000 0.000 0.276 151 R C -1.775 174.224 176.300 -0.501 0.000 0.979 151 R CA -0.505 55.288 56.100 -0.512 0.000 0.928 151 R CB 2.411 32.692 30.300 -0.031 0.000 1.191 151 R HN 0.577 nan 8.270 nan 0.000 0.471 152 F N 1.088 121.184 119.950 0.243 0.000 2.518 152 F HA 0.292 4.819 4.527 0.000 0.000 0.323 152 F C -0.616 175.126 175.800 -0.096 0.000 1.129 152 F CA -0.924 57.094 58.000 0.031 0.000 0.920 152 F CB 1.230 40.239 39.000 0.014 0.000 1.160 152 F HN 0.365 nan 8.300 nan 0.000 0.440 153 Y N 3.931 123.887 120.300 -0.573 0.000 2.452 153 Y HA 0.179 4.729 4.550 0.000 0.000 0.348 153 Y C 0.912 176.600 175.900 -0.353 0.000 0.985 153 Y CA -1.106 56.428 58.100 -0.943 0.000 1.214 153 Y CB 0.519 38.065 38.460 -1.524 0.000 1.136 153 Y HN 0.647 nan 8.280 nan 0.000 0.523 154 D N 2.456 122.536 120.400 -0.534 0.000 2.342 154 D HA 0.200 4.840 4.640 0.000 0.000 0.221 154 D C 1.511 177.554 176.300 -0.428 0.000 1.101 154 D CA 0.608 54.513 54.000 -0.158 0.000 0.837 154 D CB 0.136 40.961 40.800 0.042 0.000 0.938 154 D HN 0.801 nan 8.370 nan 0.000 0.508 155 G N 1.013 109.189 108.800 -1.040 0.000 2.307 155 G HA2 -0.309 3.651 3.960 0.000 0.000 0.210 155 G HA3 -0.309 3.651 3.960 0.000 0.000 0.210 155 G C 1.064 175.588 174.900 -0.627 0.000 1.005 155 G CA 0.284 44.987 45.100 -0.661 0.000 0.634 155 G HN 0.530 nan 8.290 nan 0.000 0.496 156 K N -0.211 119.801 120.400 -0.647 0.000 2.504 156 K HA 0.372 4.692 4.320 0.000 0.000 0.203 156 K C 0.865 177.362 176.600 -0.173 0.000 1.350 156 K CA 0.461 56.586 56.287 -0.271 0.000 0.953 156 K CB 0.332 32.759 32.500 -0.121 0.000 1.243 156 K HN 0.572 nan 8.250 nan 0.000 0.534 157 Q N 0.158 119.780 119.800 -0.297 0.000 2.484 157 Q HA 0.400 4.740 4.340 0.000 0.000 0.285 157 Q C -1.496 174.438 176.000 -0.111 0.000 1.097 157 Q CA -1.089 54.694 55.803 -0.034 0.000 0.802 157 Q CB 1.067 29.839 28.738 0.057 0.000 1.444 157 Q HN 0.067 nan 8.270 nan 0.000 0.429 158 W N 2.516 123.948 121.300 0.219 0.000 2.358 158 W HA 0.474 5.134 4.660 0.000 0.000 0.307 158 W C 0.065 176.672 176.519 0.147 0.000 1.203 158 W CA -0.361 57.102 57.345 0.197 0.000 1.279 158 W CB 0.520 30.057 29.460 0.127 0.000 1.264 158 W HN 0.526 nan 8.180 nan 0.000 0.474 159 I N 0.088 120.875 120.570 0.361 0.000 3.133 159 I HA 0.550 4.720 4.170 0.000 0.000 0.311 159 I C 0.346 176.712 176.117 0.416 0.000 1.072 159 I CA -1.149 60.344 61.300 0.322 0.000 1.015 159 I CB 1.964 40.113 38.000 0.249 0.000 1.233 159 I HN 0.234 nan 8.210 nan 0.000 0.473 160 N N 0.923 119.857 118.700 0.389 0.000 2.205 160 N HA 0.134 4.874 4.740 0.000 0.000 0.201 160 N C -0.508 175.397 175.510 0.658 0.000 1.128 160 N CA 0.019 53.340 53.050 0.453 0.000 0.867 160 N CB 0.340 39.028 38.487 0.335 0.000 0.996 160 N HN 0.776 nan 8.380 nan 0.000 0.503 161 E N -1.180 119.360 120.200 0.568 0.000 2.430 161 E HA 0.208 4.558 4.350 0.000 0.000 0.279 161 E C -1.519 175.121 176.600 0.067 0.000 1.003 161 E CA -0.869 55.785 56.400 0.423 0.000 0.801 161 E CB 1.676 31.544 29.700 0.280 0.000 1.313 161 E HN -0.023 nan 8.360 nan 0.000 0.459 162 W N 2.862 123.892 121.300 -0.450 0.000 2.543 162 W HA 0.269 4.929 4.660 0.000 0.000 0.318 162 W C -0.702 175.655 176.519 -0.270 0.000 1.002 162 W CA -0.518 56.511 57.345 -0.527 0.000 1.302 162 W CB 1.848 30.715 29.460 -0.988 0.000 1.299 162 W HN 0.743 nan 8.180 nan 0.000 0.424 163 S N 1.900 117.209 115.700 -0.652 0.000 2.629 163 S HA 0.025 4.495 4.470 0.000 0.000 0.236 163 S C 0.034 174.339 174.600 -0.491 0.000 1.010 163 S CA -0.234 57.718 58.200 -0.413 0.000 0.981 163 S CB -0.004 63.041 63.200 -0.258 0.000 0.919 163 S HN 0.431 nan 8.310 nan 0.000 0.514 164 N N 2.409 120.585 118.700 -0.873 0.000 2.405 164 N HA 0.201 4.941 4.740 0.000 0.000 0.260 164 N C 0.221 175.622 175.510 -0.181 0.000 1.152 164 N CA 0.181 52.907 53.050 -0.541 0.000 0.948 164 N CB 1.102 39.181 38.487 -0.680 0.000 1.111 164 N HN 0.262 nan 8.380 nan 0.000 0.485 165 E N 2.533 122.670 120.200 -0.105 0.000 2.474 165 E HA 0.164 4.515 4.350 0.000 0.000 0.194 165 E C 1.077 177.685 176.600 0.013 0.000 1.041 165 E CA 0.283 56.667 56.400 -0.026 0.000 0.874 165 E CB 0.258 29.928 29.700 -0.051 0.000 0.914 165 E HN 0.634 nan 8.360 nan 0.000 0.498 166 L N -0.930 120.300 121.223 0.013 0.000 2.416 166 L HA 0.189 4.529 4.340 0.000 0.000 0.216 166 L C 0.906 177.811 176.870 0.059 0.000 1.098 166 L CA 0.423 55.276 54.840 0.023 0.000 0.840 166 L CB 0.575 42.634 42.059 -0.001 0.000 0.981 166 L HN -0.054 nan 8.230 nan 0.000 0.462 167 T N -0.485 114.143 114.554 0.123 0.000 2.894 167 T HA 0.498 4.848 4.350 0.000 0.000 0.309 167 T C -0.882 173.970 174.700 0.254 0.000 1.208 167 T CA -0.508 61.679 62.100 0.146 0.000 1.016 167 T CB 1.378 70.320 68.868 0.125 0.000 1.192 167 T HN -0.135 nan 8.240 nan 0.000 0.491 168 L N 4.337 125.608 121.223 0.080 0.000 2.439 168 L HA 0.511 4.851 4.340 0.000 0.000 0.259 168 L C -1.674 175.002 176.870 -0.324 0.000 1.129 168 L CA -2.124 52.632 54.840 -0.139 0.000 0.803 168 L CB 0.929 42.889 42.059 -0.166 0.000 1.161 168 L HN 0.522 nan 8.230 nan 0.000 0.462 169 P HA 0.010 nan 4.420 nan 0.000 0.271 169 P C -0.142 176.944 177.300 -0.357 0.000 1.218 169 P CA -0.220 62.311 63.100 -0.949 0.000 0.780 169 P CB 1.036 31.973 31.700 -1.271 0.000 0.901 170 A N 2.579 125.290 122.820 -0.181 0.000 2.024 170 A HA 0.172 4.492 4.320 0.000 0.000 0.220 170 A C 1.121 178.674 177.584 -0.053 0.000 1.164 170 A CA 1.835 53.837 52.037 -0.058 0.000 0.643 170 A CB -0.715 18.312 19.000 0.045 0.000 0.806 170 A HN 0.799 nan 8.150 nan 0.000 0.451 171 A N -1.696 121.071 122.820 -0.087 0.000 2.606 171 A HA 0.715 5.035 4.320 0.000 0.000 0.293 171 A C -1.143 176.447 177.584 0.009 0.000 1.082 171 A CA -0.483 51.542 52.037 -0.020 0.000 0.685 171 A CB 0.909 19.920 19.000 0.019 0.000 1.284 171 A HN 0.274 nan 8.150 nan 0.000 0.408 172 I N 0.624 121.268 120.570 0.125 0.000 2.619 172 I HA 0.504 4.674 4.170 0.000 0.000 0.292 172 I C -0.055 176.095 176.117 0.056 0.000 1.100 172 I CA -0.443 60.897 61.300 0.066 0.000 1.043 172 I CB 2.438 40.413 38.000 -0.041 0.000 1.239 172 I HN 0.516 nan 8.210 nan 0.000 0.420 173 S N 5.227 120.873 115.700 -0.090 0.000 2.498 173 S HA 0.638 5.108 4.470 0.000 0.000 0.317 173 S C -0.868 173.489 174.600 -0.405 0.000 1.090 173 S CA -0.493 57.507 58.200 -0.334 0.000 1.089 173 S CB 0.962 63.801 63.200 -0.603 0.000 0.997 173 S HN 0.312 nan 8.310 nan 0.000 0.470 174 V N 5.634 125.312 119.914 -0.394 0.000 2.347 174 V HA 0.471 4.591 4.120 0.000 0.000 0.280 174 V C 0.154 176.073 176.094 -0.291 0.000 1.021 174 V CA -0.609 61.445 62.300 -0.410 0.000 0.847 174 V CB 1.157 32.622 31.823 -0.597 0.000 0.990 174 V HN 0.888 nan 8.190 nan 0.000 0.444 175 E N 5.108 125.173 120.200 -0.224 0.000 2.171 175 E HA 0.631 4.981 4.350 0.000 0.000 0.271 175 E C -1.458 175.102 176.600 -0.066 0.000 0.916 175 E CA -0.641 55.670 56.400 -0.147 0.000 0.774 175 E CB 1.471 31.087 29.700 -0.140 0.000 1.128 175 E HN 0.615 nan 8.360 nan 0.000 0.403 176 L N 3.103 124.299 121.223 -0.044 0.000 2.329 176 L HA 0.443 4.784 4.340 0.000 0.000 0.279 176 L C -0.302 176.578 176.870 0.017 0.000 1.014 176 L CA -0.841 54.004 54.840 0.009 0.000 0.814 176 L CB 2.111 44.183 42.059 0.021 0.000 1.257 176 L HN 0.516 nan 8.230 nan 0.000 0.424 177 T N 4.169 118.746 114.554 0.039 0.000 2.801 177 T HA 0.489 4.839 4.350 0.000 0.000 0.306 177 T C -0.017 174.716 174.700 0.056 0.000 1.020 177 T CA -0.425 61.699 62.100 0.041 0.000 0.948 177 T CB 0.387 69.277 68.868 0.038 0.000 0.962 177 T HN 0.258 nan 8.240 nan 0.000 0.465 178 L N 3.219 124.484 121.223 0.069 0.000 2.334 178 L HA 0.414 4.754 4.340 0.000 0.000 0.277 178 L C 1.777 178.678 176.870 0.051 0.000 1.075 178 L CA -0.867 54.024 54.840 0.084 0.000 0.804 178 L CB 1.011 43.160 42.059 0.151 0.000 1.174 178 L HN 0.548 nan 8.230 nan 0.000 0.438 179 K N 1.240 121.658 120.400 0.031 0.000 2.063 179 K HA -0.188 4.132 4.320 0.000 0.000 0.208 179 K C 1.213 177.788 176.600 -0.041 0.000 1.048 179 K CA 2.055 58.342 56.287 0.000 0.000 0.928 179 K CB 0.084 32.582 32.500 -0.002 0.000 0.713 179 K HN 0.758 nan 8.250 nan 0.000 0.442 180 D N -0.848 119.500 120.400 -0.086 0.000 2.290 180 D HA -0.122 4.518 4.640 0.000 0.000 0.224 180 D C 1.657 177.792 176.300 -0.275 0.000 0.967 180 D CA 1.097 54.952 54.000 -0.241 0.000 0.893 180 D CB -0.816 39.741 40.800 -0.405 0.000 1.037 180 D HN 0.168 nan 8.370 nan 0.000 0.477 181 Y N 0.921 121.221 120.300 -0.001 0.000 2.523 181 Y HA 0.353 4.903 4.550 0.000 0.000 0.279 181 Y C 1.928 177.821 175.900 -0.011 0.000 1.139 181 Y CA 0.383 58.479 58.100 -0.007 0.000 1.296 181 Y CB 0.121 38.576 38.460 -0.008 0.000 1.045 181 Y HN 0.293 nan 8.280 nan 0.000 0.538 182 G N 0.575 109.437 108.800 0.104 0.000 2.525 182 G HA2 -0.288 3.672 3.960 0.000 0.000 0.248 182 G HA3 -0.288 3.672 3.960 0.000 0.000 0.248 182 G C -0.407 174.527 174.900 0.056 0.000 1.238 182 G CA -0.560 44.576 45.100 0.060 0.000 0.926 182 G HN 0.177 nan 8.290 nan 0.000 0.574 183 K N 0.882 121.296 120.400 0.024 0.000 2.339 183 K HA 0.504 4.824 4.320 0.000 0.000 0.286 183 K C 0.499 177.086 176.600 -0.021 0.000 1.050 183 K CA 0.503 56.788 56.287 -0.003 0.000 0.956 183 K CB 0.635 33.120 32.500 -0.024 0.000 0.990 183 K HN 0.713 nan 8.250 nan 0.000 0.475 184 I N -1.305 119.242 120.570 -0.038 0.000 2.730 184 I HA 0.788 4.958 4.170 0.000 0.000 0.298 184 I C -1.121 174.930 176.117 -0.111 0.000 1.089 184 I CA -1.024 60.231 61.300 -0.075 0.000 1.041 184 I CB 2.450 40.407 38.000 -0.071 0.000 1.235 184 I HN 0.526 nan 8.210 nan 0.000 0.423 185 A N 4.667 127.394 122.820 -0.156 0.000 2.449 185 A HA 0.861 5.181 4.320 0.000 0.000 0.302 185 A C -1.002 176.423 177.584 -0.266 0.000 1.048 185 A CA -0.818 51.090 52.037 -0.215 0.000 0.708 185 A CB 1.901 20.752 19.000 -0.249 0.000 1.274 185 A HN 0.712 nan 8.150 nan 0.000 0.410 186 R N 0.990 121.287 120.500 -0.338 0.000 2.561 186 R HA 0.609 4.949 4.340 0.000 0.000 0.297 186 R C -1.172 174.694 176.300 -0.724 0.000 0.969 186 R CA -0.344 55.438 56.100 -0.530 0.000 0.879 186 R CB 2.175 32.144 30.300 -0.552 0.000 1.178 186 R HN 0.756 nan 8.270 nan 0.000 0.445 187 T N 3.631 117.763 114.554 -0.703 0.000 2.795 187 T HA 0.533 4.883 4.350 0.000 0.000 0.282 187 T C -0.906 173.448 174.700 -0.578 0.000 0.980 187 T CA -0.255 61.539 62.100 -0.510 0.000 1.012 187 T CB 0.476 69.165 68.868 -0.297 0.000 0.936 187 T HN 0.271 nan 8.240 nan 0.000 0.457 188 Y N 1.630 121.884 120.300 -0.077 0.000 2.442 188 Y HA 0.540 5.090 4.550 0.000 0.000 0.344 188 Y C -0.048 175.837 175.900 -0.025 0.000 0.976 188 Y CA -1.284 56.789 58.100 -0.044 0.000 1.040 188 Y CB 1.243 39.682 38.460 -0.034 0.000 1.228 188 Y HN 0.378 nan 8.280 nan 0.000 0.451 189 L N 2.997 124.298 121.223 0.130 0.000 2.357 189 L HA 0.593 4.933 4.340 0.000 0.000 0.273 189 L C 0.398 177.293 176.870 0.042 0.000 1.080 189 L CA -0.723 54.153 54.840 0.060 0.000 0.803 189 L CB 1.496 43.576 42.059 0.035 0.000 1.174 189 L HN 0.761 nan 8.230 nan 0.000 0.443 190 T N -1.032 113.519 114.554 -0.004 0.000 2.944 190 T HA 0.598 4.948 4.350 0.000 0.000 0.284 190 T C -2.413 172.277 174.700 -0.018 0.000 1.010 190 T CA -1.746 60.335 62.100 -0.032 0.000 1.025 190 T CB 1.434 70.250 68.868 -0.087 0.000 1.079 190 T HN 0.384 nan 8.240 nan 0.000 0.516 191 P HA 0.272 nan 4.420 nan 0.000 0.275 191 P C -0.462 176.835 177.300 -0.006 0.000 1.228 191 P CA -0.433 62.665 63.100 -0.003 0.000 0.786 191 P CB 0.611 32.312 31.700 0.001 0.000 0.927 192 E N 0.416 120.619 120.200 0.004 0.000 2.366 192 E HA 0.521 4.871 4.350 0.000 0.000 0.266 192 E C 0.370 176.977 176.600 0.011 0.000 1.051 192 E CA -0.213 56.192 56.400 0.007 0.000 0.884 192 E CB 0.721 30.428 29.700 0.012 0.000 1.006 192 E HN 0.764 nan 8.360 nan 0.000 0.417 193 G N 1.944 110.752 108.800 0.014 0.000 2.329 193 G HA2 0.012 3.972 3.960 0.000 0.000 0.308 193 G HA3 0.012 3.972 3.960 0.000 0.000 0.308 193 G C -1.503 173.410 174.900 0.022 0.000 1.587 193 G CA -1.067 44.043 45.100 0.017 0.000 0.978 193 G HN 0.524 nan 8.290 nan 0.000 0.685 194 N N -0.236 118.477 118.700 0.021 0.000 2.314 194 N HA 0.690 5.430 4.740 0.000 0.000 0.304 194 N C -0.093 175.428 175.510 0.019 0.000 1.073 194 N CA -0.862 52.201 53.050 0.023 0.000 0.822 194 N CB 2.334 40.832 38.487 0.018 0.000 1.280 194 N HN 0.444 nan 8.380 nan 0.000 0.489 195 L N 1.653 122.888 121.223 0.019 0.000 2.379 195 L HA 0.459 4.799 4.340 0.000 0.000 0.269 195 L C 1.038 177.912 176.870 0.008 0.000 1.084 195 L CA -0.677 54.171 54.840 0.013 0.000 0.802 195 L CB 0.770 42.837 42.059 0.013 0.000 1.175 195 L HN 0.562 nan 8.230 nan 0.000 0.448 196 Q N 1.422 121.225 119.800 0.005 0.000 2.306 196 Q HA 0.598 4.939 4.340 0.000 0.000 0.241 196 Q C -0.194 175.804 176.000 -0.003 0.000 0.948 196 Q CA -0.110 55.694 55.803 0.001 0.000 0.886 196 Q CB 0.729 29.469 28.738 0.003 0.000 1.227 196 Q HN 0.658 nan 8.270 nan 0.000 0.457 197 K N 0.000 120.396 120.400 -0.007 0.000 2.780 197 K HA 0.000 4.320 4.320 0.000 0.000 0.191 197 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 197 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 197 K HN 0.000 nan 8.250 nan 0.000 0.543