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 1f9n_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNKGQRHIKI REIITSNEIE TQDELVDMLK QDGYKVTQAT VSRDIKELHL DATA SEQUENCE VKVPTNNGSY KYSLPADQRF NPLSKLKRAL MDAFVKIDSA SHMIVLKTMP DATA SEQUENCE GNAQAIGALM DNLDWDEMMG TICGDDTILI ICRTPEDTEG VKNRLLELL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.243 176.300 -0.095 0.000 1.140 1 M CA 0.000 55.251 55.300 -0.082 0.000 0.988 1 M CB 0.000 32.544 32.600 -0.094 0.000 1.302 2 N N 3.409 122.070 118.700 -0.064 0.000 2.328 2 N HA -0.032 4.708 4.740 0.000 0.000 0.290 2 N C 0.645 176.118 175.510 -0.062 0.000 1.355 2 N CA 0.531 53.551 53.050 -0.050 0.000 1.009 2 N CB 0.716 39.182 38.487 -0.034 0.000 1.426 2 N HN 0.474 nan 8.380 nan 0.000 0.488 3 K N 2.582 122.937 120.400 -0.075 0.000 2.520 3 K HA -0.105 4.215 4.320 0.000 0.000 0.197 3 K C 1.562 178.129 176.600 -0.054 0.000 1.043 3 K CA 0.795 57.044 56.287 -0.063 0.000 0.944 3 K CB -0.690 31.772 32.500 -0.064 0.000 0.770 3 K HN 0.770 nan 8.250 nan 0.000 0.480 4 G N 1.779 110.528 108.800 -0.084 0.000 4.328 4 G HA2 -0.497 3.463 3.960 0.000 0.000 0.222 4 G HA3 -0.497 3.463 3.960 0.000 0.000 0.222 4 G C 0.976 175.711 174.900 -0.276 0.000 1.366 4 G CA 1.108 46.100 45.100 -0.180 0.000 1.115 4 G HN 0.510 nan 8.290 nan 0.000 0.667 5 Q N 1.589 121.309 119.800 -0.132 0.000 2.576 5 Q HA 0.109 4.449 4.340 0.000 0.000 0.218 5 Q C 1.972 177.953 176.000 -0.031 0.000 0.983 5 Q CA 1.702 57.456 55.803 -0.082 0.000 0.920 5 Q CB -0.508 28.221 28.738 -0.014 0.000 0.973 5 Q HN 0.791 nan 8.270 nan 0.000 0.528 6 R N 0.076 120.563 120.500 -0.021 0.000 2.226 6 R HA -0.242 4.098 4.340 0.000 0.000 0.246 6 R C 1.170 177.493 176.300 0.038 0.000 1.161 6 R CA 1.784 57.929 56.100 0.074 0.000 0.997 6 R CB -0.310 30.073 30.300 0.138 0.000 0.870 6 R HN 0.720 nan 8.270 nan 0.000 0.465 7 H N -0.476 118.582 119.070 -0.019 0.000 2.421 7 H HA -0.101 4.455 4.556 0.000 0.000 0.298 7 H C 2.091 177.389 175.328 -0.051 0.000 1.087 7 H CA 1.336 57.355 56.048 -0.049 0.000 1.330 7 H CB 0.044 29.782 29.762 -0.041 0.000 1.388 7 H HN 0.243 nan 8.280 nan 0.000 0.526 8 I N 0.686 121.309 120.570 0.089 0.000 2.315 8 I HA -0.224 3.946 4.170 0.000 0.000 0.248 8 I C 2.532 178.647 176.117 -0.003 0.000 1.117 8 I CA 0.775 62.097 61.300 0.038 0.000 1.404 8 I CB -0.092 37.927 38.000 0.033 0.000 1.071 8 I HN 0.133 nan 8.210 nan 0.000 0.419 9 K N 1.407 121.787 120.400 -0.033 0.000 2.026 9 K HA -0.123 4.197 4.320 0.000 0.000 0.208 9 K C 1.974 178.508 176.600 -0.110 0.000 1.048 9 K CA 1.617 57.838 56.287 -0.109 0.000 0.929 9 K CB -0.420 31.910 32.500 -0.282 0.000 0.713 9 K HN 0.298 nan 8.250 nan 0.000 0.439 10 I N 0.450 120.963 120.570 -0.096 0.000 2.127 10 I HA -0.325 3.846 4.170 0.000 0.000 0.241 10 I C 2.467 178.545 176.117 -0.066 0.000 1.075 10 I CA 1.286 62.530 61.300 -0.092 0.000 1.334 10 I CB -0.297 37.650 38.000 -0.089 0.000 1.040 10 I HN 0.160 nan 8.210 nan 0.000 0.405 11 R N 0.492 120.966 120.500 -0.045 0.000 2.113 11 R HA -0.280 4.060 4.340 0.000 0.000 0.244 11 R C 2.251 178.536 176.300 -0.025 0.000 1.142 11 R CA 2.212 58.293 56.100 -0.031 0.000 0.953 11 R CB -0.443 29.849 30.300 -0.014 0.000 0.860 11 R HN 0.483 nan 8.270 nan 0.000 0.438 12 E N 0.597 120.781 120.200 -0.027 0.000 2.158 12 E HA -0.114 4.236 4.350 0.000 0.000 0.191 12 E C 1.928 178.512 176.600 -0.026 0.000 0.982 12 E CA 0.624 57.011 56.400 -0.022 0.000 0.823 12 E CB 0.080 29.767 29.700 -0.021 0.000 0.766 12 E HN 0.316 nan 8.360 nan 0.000 0.468 13 I N 1.747 122.292 120.570 -0.042 0.000 2.202 13 I HA -0.241 3.929 4.170 0.000 0.000 0.242 13 I C 2.518 178.626 176.117 -0.016 0.000 1.091 13 I CA 1.131 62.407 61.300 -0.039 0.000 1.368 13 I CB -0.310 37.651 38.000 -0.066 0.000 1.058 13 I HN 0.314 nan 8.210 nan 0.000 0.410 14 I N -2.467 118.095 120.570 -0.013 0.000 3.176 14 I HA -0.088 4.082 4.170 0.000 0.000 0.275 14 I C 1.671 177.798 176.117 0.018 0.000 1.298 14 I CA 1.052 62.363 61.300 0.018 0.000 1.445 14 I CB -0.505 37.509 38.000 0.024 0.000 1.075 14 I HN 0.026 nan 8.210 nan 0.000 0.482 15 T N -0.451 114.105 114.554 0.004 0.000 3.014 15 T HA 0.147 4.497 4.350 0.000 0.000 0.250 15 T C 1.819 176.520 174.700 0.003 0.000 1.060 15 T CA 0.782 62.884 62.100 0.004 0.000 1.040 15 T CB 0.309 69.177 68.868 0.000 0.000 0.971 15 T HN 0.372 nan 8.240 nan 0.000 0.497 16 S N 1.163 116.863 115.700 -0.000 0.000 2.497 16 S HA 0.245 4.715 4.470 0.000 0.000 0.221 16 S C 0.696 175.297 174.600 0.001 0.000 1.037 16 S CA -0.133 58.066 58.200 -0.001 0.000 0.920 16 S CB 0.304 63.501 63.200 -0.004 0.000 0.800 16 S HN 0.382 nan 8.310 nan 0.000 0.505 17 N N 1.340 120.043 118.700 0.004 0.000 2.453 17 N HA 0.322 5.062 4.740 0.000 0.000 0.290 17 N C -1.209 174.311 175.510 0.016 0.000 1.250 17 N CA -0.437 52.617 53.050 0.008 0.000 0.815 17 N CB 1.136 39.627 38.487 0.007 0.000 1.381 17 N HN 0.136 nan 8.380 nan 0.000 0.510 18 E N 1.014 121.223 120.200 0.015 0.000 2.035 18 E HA 0.335 4.685 4.350 0.000 0.000 0.271 18 E C -0.630 175.989 176.600 0.031 0.000 0.953 18 E CA -0.458 55.953 56.400 0.018 0.000 0.777 18 E CB 0.772 30.473 29.700 0.002 0.000 1.104 18 E HN 0.298 nan 8.360 nan 0.000 0.408 19 I N 2.647 123.255 120.570 0.064 0.000 2.312 19 I HA 0.051 4.221 4.170 0.000 0.000 0.290 19 I C 1.152 177.300 176.117 0.051 0.000 1.008 19 I CA 0.175 61.539 61.300 0.106 0.000 1.226 19 I CB 1.384 39.506 38.000 0.203 0.000 1.371 19 I HN 0.542 nan 8.210 nan 0.000 0.468 20 E N 3.148 123.339 120.200 -0.015 0.000 2.389 20 E HA 0.064 4.414 4.350 0.000 0.000 0.199 20 E C 0.182 176.685 176.600 -0.162 0.000 0.978 20 E CA 0.256 56.574 56.400 -0.136 0.000 0.912 20 E CB 0.558 30.221 29.700 -0.062 0.000 0.907 20 E HN 0.686 nan 8.360 nan 0.000 0.494 21 T N -2.231 112.328 114.554 0.008 0.000 2.918 21 T HA 0.184 4.534 4.350 0.000 0.000 0.286 21 T C 0.558 175.411 174.700 0.256 0.000 1.026 21 T CA -0.793 61.352 62.100 0.075 0.000 1.031 21 T CB 1.710 70.608 68.868 0.050 0.000 1.046 21 T HN -0.011 nan 8.240 nan 0.000 0.479 22 Q N -0.157 119.797 119.800 0.257 0.000 2.515 22 Q HA -0.102 4.238 4.340 0.000 0.000 0.212 22 Q C 1.040 177.098 176.000 0.096 0.000 0.970 22 Q CA 0.887 56.820 55.803 0.217 0.000 0.941 22 Q CB 0.084 28.914 28.738 0.152 0.000 0.998 22 Q HN 0.787 nan 8.270 nan 0.000 0.518 23 D N 0.170 120.622 120.400 0.086 0.000 2.338 23 D HA -0.078 4.562 4.640 0.000 0.000 0.224 23 D C 1.099 177.426 176.300 0.045 0.000 0.967 23 D CA 0.649 54.679 54.000 0.050 0.000 0.896 23 D CB 0.292 41.115 40.800 0.039 0.000 1.028 23 D HN 0.264 nan 8.370 nan 0.000 0.493 24 E N 0.160 120.396 120.200 0.060 0.000 2.160 24 E HA -0.182 4.168 4.350 0.000 0.000 0.195 24 E C 2.038 178.663 176.600 0.040 0.000 0.991 24 E CA 0.475 56.905 56.400 0.049 0.000 0.810 24 E CB 0.050 29.784 29.700 0.057 0.000 0.742 24 E HN 0.167 nan 8.360 nan 0.000 0.466 25 L N 0.288 121.541 121.223 0.049 0.000 2.027 25 L HA -0.152 4.188 4.340 0.000 0.000 0.206 25 L C 2.174 179.032 176.870 -0.020 0.000 1.074 25 L CA 1.284 56.126 54.840 0.003 0.000 0.745 25 L CB -0.254 41.780 42.059 -0.042 0.000 0.898 25 L HN -0.052 nan 8.230 nan 0.000 0.433 26 V N -0.151 119.759 119.914 -0.007 0.000 2.255 26 V HA -0.322 3.798 4.120 0.000 0.000 0.247 26 V C 2.414 178.510 176.094 0.003 0.000 1.051 26 V CA 2.152 64.449 62.300 -0.005 0.000 1.018 26 V CB -0.887 30.940 31.823 0.006 0.000 0.641 26 V HN 0.577 nan 8.190 nan 0.000 0.445 27 D N -0.802 119.603 120.400 0.009 0.000 2.218 27 D HA -0.206 4.435 4.640 0.000 0.000 0.204 27 D C 2.041 178.344 176.300 0.006 0.000 0.976 27 D CA 1.384 55.391 54.000 0.012 0.000 0.853 27 D CB 0.156 40.964 40.800 0.015 0.000 0.939 27 D HN 0.379 nan 8.370 nan 0.000 0.481 28 M N 0.079 119.676 119.600 -0.005 0.000 2.081 28 M HA -0.042 4.438 4.480 0.000 0.000 0.261 28 M C 2.228 178.505 176.300 -0.038 0.000 1.075 28 M CA 1.131 56.420 55.300 -0.019 0.000 1.133 28 M CB -0.427 32.157 32.600 -0.027 0.000 1.330 28 M HN -0.036 nan 8.290 nan 0.000 0.414 29 L N -0.297 120.888 121.223 -0.064 0.000 1.989 29 L HA -0.295 4.045 4.340 0.000 0.000 0.211 29 L C 2.367 179.247 176.870 0.017 0.000 1.071 29 L CA 1.624 56.398 54.840 -0.111 0.000 0.749 29 L CB -0.845 41.139 42.059 -0.125 0.000 0.890 29 L HN 0.295 nan 8.230 nan 0.000 0.431 30 K N -0.263 120.164 120.400 0.046 0.000 2.063 30 K HA -0.253 4.067 4.320 0.000 0.000 0.208 30 K C 2.368 179.009 176.600 0.068 0.000 1.048 30 K CA 1.867 58.200 56.287 0.076 0.000 0.928 30 K CB -0.390 32.138 32.500 0.048 0.000 0.713 30 K HN 0.448 nan 8.250 nan 0.000 0.442 31 Q N 1.294 121.118 119.800 0.041 0.000 2.437 31 Q HA -0.130 4.210 4.340 0.000 0.000 0.210 31 Q C 0.883 176.911 176.000 0.047 0.000 0.972 31 Q CA 1.952 57.776 55.803 0.035 0.000 0.903 31 Q CB -0.374 28.375 28.738 0.019 0.000 0.967 31 Q HN 0.384 nan 8.270 nan 0.000 0.486 32 D N -1.342 119.098 120.400 0.065 0.000 2.368 32 D HA 0.393 5.033 4.640 0.000 0.000 0.218 32 D C 0.828 177.258 176.300 0.216 0.000 1.112 32 D CA 0.849 54.906 54.000 0.095 0.000 0.834 32 D CB 0.610 41.421 40.800 0.019 0.000 0.953 32 D HN 0.578 nan 8.370 nan 0.000 0.505 33 G N 0.377 109.288 108.800 0.185 0.000 2.142 33 G HA2 -0.266 3.694 3.960 0.000 0.000 0.225 33 G HA3 -0.266 3.694 3.960 0.000 0.000 0.225 33 G C -0.536 174.455 174.900 0.152 0.000 1.015 33 G CA -0.495 44.692 45.100 0.145 0.000 0.716 33 G HN 0.252 nan 8.290 nan 0.000 0.508 34 Y N -0.171 120.125 120.300 -0.008 0.000 2.409 34 Y HA 0.586 5.136 4.550 0.000 0.000 0.343 34 Y C 0.579 176.474 175.900 -0.009 0.000 0.973 34 Y CA -1.159 56.934 58.100 -0.010 0.000 1.064 34 Y CB 1.776 40.229 38.460 -0.011 0.000 1.207 34 Y HN 0.031 nan 8.280 nan 0.000 0.452 35 K N 4.043 124.492 120.400 0.081 0.000 2.354 35 K HA 0.535 4.855 4.320 0.000 0.000 0.257 35 K C -0.780 175.855 176.600 0.058 0.000 1.062 35 K CA -0.443 55.873 56.287 0.050 0.000 0.971 35 K CB 0.769 33.272 32.500 0.005 0.000 1.305 35 K HN 0.498 nan 8.250 nan 0.000 0.449 36 V N -1.029 118.925 119.914 0.066 0.000 3.145 36 V HA 0.651 4.771 4.120 0.000 0.000 0.311 36 V C -0.244 175.869 176.094 0.031 0.000 1.238 36 V CA -0.668 61.663 62.300 0.052 0.000 1.066 36 V CB 2.049 33.910 31.823 0.063 0.000 1.144 36 V HN 0.456 nan 8.190 nan 0.000 0.465 37 T N 0.714 115.281 114.554 0.023 0.000 2.906 37 T HA 0.376 4.726 4.350 0.000 0.000 0.295 37 T C 0.660 175.366 174.700 0.010 0.000 1.075 37 T CA -0.237 61.872 62.100 0.015 0.000 1.005 37 T CB 1.901 70.776 68.868 0.012 0.000 1.136 37 T HN 0.849 nan 8.240 nan 0.000 0.498 38 Q N 0.843 120.648 119.800 0.009 0.000 2.234 38 Q HA -0.129 4.211 4.340 0.000 0.000 0.206 38 Q C 2.019 178.020 176.000 0.002 0.000 0.980 38 Q CA 1.657 57.464 55.803 0.006 0.000 0.869 38 Q CB -0.714 28.030 28.738 0.010 0.000 0.912 38 Q HN 0.716 nan 8.270 nan 0.000 0.436 39 A N 1.153 123.976 122.820 0.003 0.000 1.930 39 A HA -0.042 4.278 4.320 0.000 0.000 0.215 39 A C 2.254 179.838 177.584 -0.000 0.000 1.176 39 A CA 1.431 53.469 52.037 0.001 0.000 0.632 39 A CB -0.554 18.448 19.000 0.003 0.000 0.819 39 A HN 0.379 nan 8.150 nan 0.000 0.445 40 T N -0.292 114.264 114.554 0.004 0.000 2.770 40 T HA -0.088 4.262 4.350 0.000 0.000 0.263 40 T C 1.911 176.613 174.700 0.003 0.000 1.039 40 T CA 1.564 63.670 62.100 0.010 0.000 1.142 40 T CB -0.339 68.540 68.868 0.019 0.000 0.868 40 T HN 0.124 nan 8.240 nan 0.000 0.435 41 V N 2.485 122.394 119.914 -0.008 0.000 2.295 41 V HA -0.194 3.926 4.120 0.000 0.000 0.246 41 V C 2.846 178.901 176.094 -0.065 0.000 1.049 41 V CA 2.083 64.362 62.300 -0.035 0.000 1.024 41 V CB -1.042 30.757 31.823 -0.041 0.000 0.648 41 V HN 0.668 nan 8.190 nan 0.000 0.447 42 S N 1.001 116.673 115.700 -0.047 0.000 2.400 42 S HA -0.258 4.212 4.470 0.000 0.000 0.232 42 S C 2.224 176.787 174.600 -0.061 0.000 1.025 42 S CA 1.814 59.983 58.200 -0.052 0.000 0.993 42 S CB -0.660 62.527 63.200 -0.022 0.000 0.808 42 S HN 0.625 nan 8.310 nan 0.000 0.478 43 R N 1.931 122.406 120.500 -0.042 0.000 2.066 43 R HA -0.043 4.298 4.340 0.000 0.000 0.232 43 R C 1.968 178.226 176.300 -0.071 0.000 1.131 43 R CA 1.769 57.846 56.100 -0.039 0.000 0.955 43 R CB -1.965 28.331 30.300 -0.008 0.000 0.851 43 R HN 0.642 nan 8.270 nan 0.000 0.432 44 D N 0.776 121.144 120.400 -0.054 0.000 2.104 44 D HA -0.116 4.524 4.640 0.000 0.000 0.194 44 D C 2.005 178.146 176.300 -0.265 0.000 0.994 44 D CA 1.634 55.565 54.000 -0.115 0.000 0.830 44 D CB -0.241 40.554 40.800 -0.008 0.000 0.959 44 D HN 0.499 nan 8.370 nan 0.000 0.452 45 I N 0.820 121.256 120.570 -0.223 0.000 2.208 45 I HA -0.274 3.896 4.170 0.000 0.000 0.245 45 I C 2.496 178.476 176.117 -0.228 0.000 1.097 45 I CA 1.167 62.310 61.300 -0.263 0.000 1.363 45 I CB -0.205 37.632 38.000 -0.273 0.000 1.051 45 I HN -0.041 nan 8.210 nan 0.000 0.413 46 K N 0.992 121.282 120.400 -0.183 0.000 2.217 46 K HA -0.133 4.187 4.320 0.000 0.000 0.202 46 K C 1.818 178.226 176.600 -0.320 0.000 1.051 46 K CA 1.058 57.245 56.287 -0.166 0.000 0.952 46 K CB 0.137 32.583 32.500 -0.089 0.000 0.736 46 K HN 0.364 nan 8.250 nan 0.000 0.453 47 E N 0.221 120.213 120.200 -0.348 0.000 2.216 47 E HA -0.079 4.271 4.350 0.000 0.000 0.192 47 E C 1.582 177.800 176.600 -0.635 0.000 0.988 47 E CA 0.600 56.736 56.400 -0.439 0.000 0.834 47 E CB 0.191 29.723 29.700 -0.280 0.000 0.772 47 E HN 0.300 nan 8.360 nan 0.000 0.479 48 L N 0.214 121.109 121.223 -0.547 0.000 2.567 48 L HA 0.075 4.415 4.340 0.000 0.000 0.225 48 L C -0.090 176.634 176.870 -0.243 0.000 1.119 48 L CA -0.019 54.579 54.840 -0.404 0.000 0.871 48 L CB -0.193 41.655 42.059 -0.352 0.000 1.036 48 L HN 0.230 nan 8.230 nan 0.000 0.459 49 H N -0.546 118.448 119.070 -0.126 0.000 2.770 49 H HA -0.123 4.433 4.556 0.000 0.000 0.309 49 H C 0.329 175.583 175.328 -0.124 0.000 1.206 49 H CA 0.285 56.276 56.048 -0.096 0.000 1.147 49 H CB -2.067 27.657 29.762 -0.064 0.000 1.422 49 H HN 0.260 nan 8.280 nan 0.000 0.420 50 L N 0.237 121.418 121.223 -0.070 0.000 2.482 50 L HA 0.246 4.586 4.340 0.000 0.000 0.273 50 L C 1.408 178.230 176.870 -0.079 0.000 1.228 50 L CA 0.273 55.065 54.840 -0.079 0.000 0.827 50 L CB 0.687 42.671 42.059 -0.124 0.000 1.099 50 L HN 0.159 nan 8.230 nan 0.000 0.494 51 V N -1.222 118.616 119.914 -0.127 0.000 3.141 51 V HA 0.625 4.745 4.120 0.000 0.000 0.312 51 V C -0.857 175.184 176.094 -0.088 0.000 1.157 51 V CA -1.189 60.940 62.300 -0.284 0.000 1.041 51 V CB 2.209 33.451 31.823 -0.969 0.000 1.071 51 V HN 0.561 nan 8.190 nan 0.000 0.441 52 K N 1.905 122.258 120.400 -0.078 0.000 2.182 52 K HA 0.776 5.096 4.320 0.000 0.000 0.262 52 K C -0.672 176.055 176.600 0.212 0.000 0.957 52 K CA -0.426 55.877 56.287 0.028 0.000 0.842 52 K CB 1.958 34.436 32.500 -0.036 0.000 1.099 52 K HN 1.213 nan 8.250 nan 0.000 0.438 53 V N -0.481 119.557 119.914 0.206 0.000 2.789 53 V HA 0.542 4.662 4.120 0.000 0.000 0.311 53 V C -2.791 173.267 176.094 -0.060 0.000 1.073 53 V CA -2.975 59.426 62.300 0.168 0.000 0.921 53 V CB 1.942 33.817 31.823 0.087 0.000 1.009 53 V HN 0.433 nan 8.190 nan 0.000 0.426 54 P HA 0.304 nan 4.420 nan 0.000 0.266 54 P C -0.093 177.040 177.300 -0.279 0.000 1.195 54 P CA 0.657 63.408 63.100 -0.581 0.000 0.768 54 P CB 0.474 31.902 31.700 -0.452 0.000 0.838 55 T N 1.288 115.684 114.554 -0.263 0.000 2.870 55 T HA 0.208 4.558 4.350 0.000 0.000 0.277 55 T C 1.308 175.936 174.700 -0.119 0.000 1.000 55 T CA -0.695 61.322 62.100 -0.140 0.000 0.982 55 T CB 0.479 69.286 68.868 -0.101 0.000 1.249 55 T HN 0.263 nan 8.240 nan 0.000 0.589 56 N N 1.374 120.028 118.700 -0.076 0.000 2.651 56 N HA -0.043 4.697 4.740 0.000 0.000 0.193 56 N C 0.345 175.821 175.510 -0.058 0.000 1.149 56 N CA 0.663 53.678 53.050 -0.058 0.000 0.933 56 N CB -0.165 38.299 38.487 -0.039 0.000 0.974 56 N HN 0.506 nan 8.380 nan 0.000 0.448 57 N N -1.336 117.321 118.700 -0.071 0.000 2.629 57 N HA 0.278 5.018 4.740 0.000 0.000 0.279 57 N C 0.119 175.581 175.510 -0.080 0.000 1.344 57 N CA -0.611 52.405 53.050 -0.057 0.000 0.789 57 N CB 1.326 39.792 38.487 -0.036 0.000 1.508 57 N HN -0.131 nan 8.380 nan 0.000 0.516 58 G N 0.383 109.158 108.800 -0.041 0.000 3.356 58 G HA2 0.092 4.052 3.960 0.000 0.000 0.239 58 G HA3 0.092 4.052 3.960 0.000 0.000 0.239 58 G C -0.432 174.482 174.900 0.023 0.000 1.252 58 G CA 0.152 45.242 45.100 -0.017 0.000 1.611 58 G HN 0.438 nan 8.290 nan 0.000 0.580 59 S N -0.763 114.912 115.700 -0.042 0.000 2.536 59 S HA 0.708 5.178 4.470 0.000 0.000 0.287 59 S C -1.181 173.389 174.600 -0.050 0.000 1.101 59 S CA -0.960 57.260 58.200 0.034 0.000 0.950 59 S CB 1.704 64.908 63.200 0.006 0.000 1.056 59 S HN 0.116 nan 8.310 nan 0.000 0.481 60 Y N 1.724 121.982 120.300 -0.070 0.000 2.387 60 Y HA 0.596 5.146 4.550 0.000 0.000 0.336 60 Y C 0.575 176.385 175.900 -0.149 0.000 1.067 60 Y CA -0.887 57.160 58.100 -0.089 0.000 1.114 60 Y CB 1.620 40.027 38.460 -0.090 0.000 1.208 60 Y HN 0.864 nan 8.280 nan 0.000 0.458 61 K N 0.451 120.849 120.400 -0.003 0.000 2.258 61 K HA 0.569 4.889 4.320 0.000 0.000 0.236 61 K C -1.537 175.011 176.600 -0.086 0.000 1.008 61 K CA -0.955 55.287 56.287 -0.075 0.000 0.869 61 K CB 1.095 33.584 32.500 -0.019 0.000 1.171 61 K HN 0.408 nan 8.250 nan 0.000 0.447 62 Y N 0.157 120.462 120.300 0.008 0.000 2.326 62 Y HA 0.365 4.915 4.550 -0.000 0.000 0.333 62 Y C 0.682 176.562 175.900 -0.033 0.000 1.240 62 Y CA 0.379 58.465 58.100 -0.022 0.000 1.365 62 Y CB 1.588 40.028 38.460 -0.034 0.000 1.289 62 Y HN 0.781 nan 8.280 nan 0.000 0.548 63 S N 0.929 116.712 115.700 0.139 0.000 2.595 63 S HA 0.505 4.975 4.470 0.000 0.000 0.270 63 S C -1.529 173.060 174.600 -0.019 0.000 1.145 63 S CA -0.899 57.325 58.200 0.040 0.000 0.825 63 S CB 0.352 63.567 63.200 0.024 0.000 1.107 63 S HN 0.553 nan 8.310 nan 0.000 0.461 64 L N 2.644 123.854 121.223 -0.020 0.000 2.436 64 L HA 0.322 4.662 4.340 0.000 0.000 0.265 64 L C -1.486 175.355 176.870 -0.047 0.000 1.168 64 L CA -1.729 53.092 54.840 -0.032 0.000 0.815 64 L CB 0.540 42.595 42.059 -0.008 0.000 1.109 64 L HN 0.568 nan 8.230 nan 0.000 0.462 65 P HA -0.159 nan 4.420 nan 0.000 0.218 65 P C 0.922 178.286 177.300 0.108 0.000 1.148 65 P CA 1.107 64.201 63.100 -0.009 0.000 0.822 65 P CB 0.187 31.903 31.700 0.027 0.000 0.784 66 A N -0.928 121.934 122.820 0.070 0.000 2.239 66 A HA -0.086 4.234 4.320 0.000 0.000 0.209 66 A C 1.077 178.709 177.584 0.080 0.000 1.171 66 A CA 0.290 52.372 52.037 0.074 0.000 0.768 66 A CB -1.259 17.768 19.000 0.044 0.000 0.790 66 A HN 0.108 nan 8.150 nan 0.000 0.478 67 D N -0.142 120.315 120.400 0.094 0.000 2.443 67 D HA 0.015 4.655 4.640 0.000 0.000 0.239 67 D C 0.730 177.101 176.300 0.119 0.000 1.136 67 D CA 0.008 54.064 54.000 0.094 0.000 0.879 67 D CB 0.749 41.604 40.800 0.091 0.000 1.195 67 D HN 0.261 nan 8.370 nan 0.000 0.443 68 Q N 3.478 123.321 119.800 0.071 0.000 2.123 68 Q HA -0.106 4.234 4.340 0.000 0.000 0.199 68 Q C 1.817 177.849 176.000 0.054 0.000 0.966 68 Q CA 1.051 56.881 55.803 0.045 0.000 0.845 68 Q CB -0.226 28.519 28.738 0.012 0.000 0.907 68 Q HN 0.503 nan 8.270 nan 0.000 0.439 69 R N -0.292 120.254 120.500 0.076 0.000 2.357 69 R HA 0.015 4.355 4.340 0.000 0.000 0.202 69 R C 0.107 176.508 176.300 0.169 0.000 1.047 69 R CA 0.074 56.225 56.100 0.084 0.000 1.034 69 R CB -0.188 30.153 30.300 0.067 0.000 0.875 69 R HN -0.009 nan 8.270 nan 0.000 0.473 70 F N 1.587 121.547 119.950 0.017 0.000 2.411 70 F HA 0.231 4.758 4.527 -0.000 0.000 0.352 70 F C 0.161 175.971 175.800 0.017 0.000 1.123 70 F CA -2.107 55.911 58.000 0.030 0.000 1.044 70 F CB 0.642 39.664 39.000 0.036 0.000 1.135 70 F HN -0.019 nan 8.300 nan 0.000 0.461 71 N N 5.393 123.701 118.700 -0.653 0.000 2.686 71 N HA -0.192 4.548 4.740 0.000 0.000 0.261 71 N C -2.302 173.040 175.510 -0.280 0.000 1.001 71 N CA 0.591 53.294 53.050 -0.579 0.000 0.764 71 N CB -0.414 37.499 38.487 -0.956 0.000 0.898 71 N HN 0.401 nan 8.380 nan 0.000 0.544 72 P HA -0.186 nan 4.420 nan 0.000 0.211 72 P C 1.870 179.101 177.300 -0.116 0.000 1.179 72 P CA 0.472 63.501 63.100 -0.118 0.000 0.910 72 P CB 0.054 31.686 31.700 -0.113 0.000 0.785 73 L N -0.168 120.995 121.223 -0.100 0.000 2.021 73 L HA -0.218 4.122 4.340 0.000 0.000 0.215 73 L C 2.303 179.146 176.870 -0.046 0.000 1.074 73 L CA 2.531 57.338 54.840 -0.054 0.000 0.760 73 L CB -1.618 40.451 42.059 0.017 0.000 0.889 73 L HN 0.055 nan 8.230 nan 0.000 0.433 74 S N -0.594 115.064 115.700 -0.071 0.000 2.368 74 S HA -0.210 4.260 4.470 0.000 0.000 0.225 74 S C 1.936 176.502 174.600 -0.058 0.000 1.030 74 S CA 1.491 59.652 58.200 -0.065 0.000 0.999 74 S CB -0.053 63.088 63.200 -0.098 0.000 0.844 74 S HN 0.496 nan 8.310 nan 0.000 0.459 75 K N 0.321 120.676 120.400 -0.074 0.000 2.097 75 K HA -0.063 4.257 4.320 0.000 0.000 0.206 75 K C 2.041 178.622 176.600 -0.032 0.000 1.049 75 K CA 1.259 57.517 56.287 -0.047 0.000 0.933 75 K CB -0.350 32.123 32.500 -0.045 0.000 0.717 75 K HN 0.306 nan 8.250 nan 0.000 0.442 76 L N 2.033 123.230 121.223 -0.042 0.000 2.046 76 L HA -0.175 4.165 4.340 0.000 0.000 0.208 76 L C 2.219 179.085 176.870 -0.006 0.000 1.077 76 L CA 1.826 56.647 54.840 -0.031 0.000 0.747 76 L CB -0.423 41.600 42.059 -0.061 0.000 0.896 76 L HN 0.020 nan 8.230 nan 0.000 0.432 77 K N -0.662 119.734 120.400 -0.006 0.000 2.032 77 K HA -0.257 4.063 4.320 0.000 0.000 0.209 77 K C 2.292 178.893 176.600 0.002 0.000 1.048 77 K CA 2.161 58.448 56.287 0.001 0.000 0.927 77 K CB -0.091 32.408 32.500 -0.002 0.000 0.712 77 K HN 0.379 nan 8.250 nan 0.000 0.441 78 R N 0.447 120.946 120.500 -0.002 0.000 2.066 78 R HA 0.038 4.378 4.340 0.000 0.000 0.232 78 R C 2.403 178.712 176.300 0.015 0.000 1.131 78 R CA 1.661 57.763 56.100 0.003 0.000 0.955 78 R CB -1.583 28.715 30.300 -0.002 0.000 0.851 78 R HN 0.492 nan 8.270 nan 0.000 0.432 79 A N 1.057 123.886 122.820 0.015 0.000 1.883 79 A HA -0.014 4.306 4.320 0.000 0.000 0.217 79 A C 2.511 180.126 177.584 0.052 0.000 1.186 79 A CA 1.556 53.609 52.037 0.026 0.000 0.624 79 A CB -0.400 18.610 19.000 0.016 0.000 0.822 79 A HN 0.461 nan 8.150 nan 0.000 0.444 80 L N -1.236 120.025 121.223 0.063 0.000 2.056 80 L HA -0.193 4.147 4.340 0.000 0.000 0.207 80 L C 2.868 179.809 176.870 0.117 0.000 1.078 80 L CA 1.429 56.341 54.840 0.120 0.000 0.749 80 L CB -0.526 41.591 42.059 0.096 0.000 0.901 80 L HN 0.431 nan 8.230 nan 0.000 0.433 81 M N -0.528 119.104 119.600 0.053 0.000 2.159 81 M HA -0.209 4.271 4.480 0.000 0.000 0.263 81 M C 1.407 177.743 176.300 0.060 0.000 1.063 81 M CA 1.538 56.862 55.300 0.039 0.000 1.110 81 M CB -0.414 32.194 32.600 0.013 0.000 1.374 81 M HN 0.227 nan 8.290 nan 0.000 0.411 82 D N -0.405 120.029 120.400 0.056 0.000 2.305 82 D HA 0.098 4.738 4.640 0.000 0.000 0.206 82 D C 1.569 177.905 176.300 0.060 0.000 0.974 82 D CA 0.964 54.994 54.000 0.049 0.000 0.871 82 D CB 0.273 41.093 40.800 0.032 0.000 0.947 82 D HN 0.335 nan 8.370 nan 0.000 0.516 83 A N -0.068 122.800 122.820 0.080 0.000 2.287 83 A HA 0.142 4.463 4.320 0.000 0.000 0.214 83 A C 0.546 178.182 177.584 0.086 0.000 1.228 83 A CA -0.503 51.573 52.037 0.065 0.000 0.939 83 A CB -0.221 18.802 19.000 0.039 0.000 0.992 83 A HN 0.101 nan 8.150 nan 0.000 0.502 84 F N 1.004 120.956 119.950 0.003 0.000 2.604 84 F HA 0.140 4.667 4.527 0.000 0.000 0.393 84 F C 1.007 176.810 175.800 0.006 0.000 1.043 84 F CA 0.788 58.791 58.000 0.006 0.000 1.227 84 F CB 0.807 39.813 39.000 0.009 0.000 1.016 84 F HN -0.065 nan 8.300 nan 0.000 0.556 85 V N 4.623 124.206 119.914 -0.551 0.000 2.911 85 V HA 0.196 4.316 4.120 0.000 0.000 0.237 85 V C 0.093 175.912 176.094 -0.457 0.000 1.156 85 V CA 0.441 62.545 62.300 -0.327 0.000 1.180 85 V CB 0.143 31.840 31.823 -0.209 0.000 0.932 85 V HN 0.723 nan 8.190 nan 0.000 0.483 86 K N -0.451 119.475 120.400 -0.790 0.000 2.587 86 K HA 0.550 4.870 4.320 0.000 0.000 0.276 86 K C -2.246 174.074 176.600 -0.467 0.000 0.956 86 K CA -0.522 55.481 56.287 -0.474 0.000 0.857 86 K CB 2.953 35.343 32.500 -0.183 0.000 1.431 86 K HN 0.134 nan 8.250 nan 0.000 0.420 87 I N 1.472 121.992 120.570 -0.083 0.000 2.802 87 I HA 0.479 4.649 4.170 0.000 0.000 0.298 87 I C -1.891 174.268 176.117 0.069 0.000 1.176 87 I CA -0.448 60.882 61.300 0.049 0.000 1.025 87 I CB 2.116 40.305 38.000 0.314 0.000 1.243 87 I HN 0.721 nan 8.210 nan 0.000 0.424 88 D N 3.370 123.800 120.400 0.049 0.000 2.602 88 D HA 0.572 5.212 4.640 0.000 0.000 0.236 88 D C -1.690 174.634 176.300 0.041 0.000 1.209 88 D CA -0.038 53.986 54.000 0.040 0.000 0.831 88 D CB 2.637 43.448 40.800 0.018 0.000 1.478 88 D HN 0.544 nan 8.370 nan 0.000 0.438 89 S N 0.134 115.854 115.700 0.033 0.000 2.540 89 S HA 0.929 5.399 4.470 0.000 0.000 0.275 89 S C -0.622 173.987 174.600 0.014 0.000 1.123 89 S CA -0.668 57.549 58.200 0.029 0.000 0.907 89 S CB 1.932 65.151 63.200 0.032 0.000 1.081 89 S HN 0.602 nan 8.310 nan 0.000 0.476 90 A N 2.038 124.865 122.820 0.011 0.000 2.793 90 A HA 0.880 5.200 4.320 0.000 0.000 0.236 90 A C 1.378 178.944 177.584 -0.031 0.000 1.242 90 A CA -0.112 51.924 52.037 -0.002 0.000 0.885 90 A CB -0.120 18.887 19.000 0.011 0.000 1.436 90 A HN 1.737 nan 8.150 nan 0.000 0.483 91 S N 0.314 115.981 115.700 -0.055 0.000 2.470 91 S HA -0.325 4.145 4.470 0.000 0.000 0.255 91 S C 1.263 175.693 174.600 -0.282 0.000 1.058 91 S CA 2.285 60.376 58.200 -0.182 0.000 1.310 91 S CB -1.047 62.078 63.200 -0.125 0.000 1.222 91 S HN 0.763 nan 8.310 nan 0.000 0.431 92 H N -0.303 118.777 119.070 0.017 0.000 2.885 92 H HA 0.470 5.026 4.556 -0.000 0.000 0.260 92 H C 0.065 175.409 175.328 0.026 0.000 0.985 92 H CA -0.033 56.028 56.048 0.021 0.000 1.210 92 H CB 0.149 29.923 29.762 0.019 0.000 1.466 92 H HN 0.370 nan 8.280 nan 0.000 0.493 93 M N 1.224 120.899 119.600 0.125 0.000 2.367 93 M HA 0.362 4.842 4.480 0.000 0.000 0.339 93 M C -0.504 175.832 176.300 0.060 0.000 1.177 93 M CA -0.014 55.337 55.300 0.084 0.000 1.068 93 M CB 2.047 34.688 32.600 0.068 0.000 1.602 93 M HN -0.068 nan 8.290 nan 0.000 0.457 94 I N 2.136 122.741 120.570 0.059 0.000 2.465 94 I HA 0.426 4.596 4.170 0.000 0.000 0.291 94 I C -1.132 175.010 176.117 0.041 0.000 1.014 94 I CA -0.937 60.397 61.300 0.055 0.000 1.093 94 I CB 1.801 39.846 38.000 0.074 0.000 1.267 94 I HN 0.244 nan 8.210 nan 0.000 0.431 95 V N 7.008 126.939 119.914 0.029 0.000 2.313 95 V HA 0.304 4.424 4.120 0.000 0.000 0.278 95 V C -0.436 175.653 176.094 -0.008 0.000 1.017 95 V CA -0.554 61.752 62.300 0.009 0.000 0.823 95 V CB 1.563 33.386 31.823 0.000 0.000 1.010 95 V HN 0.385 nan 8.190 nan 0.000 0.443 96 L N 6.798 128.011 121.223 -0.017 0.000 2.287 96 L HA 0.615 4.955 4.340 0.000 0.000 0.287 96 L C -0.146 176.655 176.870 -0.116 0.000 1.022 96 L CA -0.081 54.722 54.840 -0.061 0.000 0.814 96 L CB 1.053 43.113 42.059 0.001 0.000 1.217 96 L HN 0.347 nan 8.230 nan 0.000 0.420 97 K N 3.569 123.844 120.400 -0.208 0.000 2.183 97 K HA 0.596 4.916 4.320 0.000 0.000 0.274 97 K C -0.062 176.387 176.600 -0.252 0.000 1.009 97 K CA -0.274 55.898 56.287 -0.192 0.000 0.888 97 K CB 1.557 33.950 32.500 -0.177 0.000 1.078 97 K HN 0.840 nan 8.250 nan 0.000 0.459 98 T N -1.458 113.006 114.554 -0.148 0.000 2.831 98 T HA 0.497 4.847 4.350 0.000 0.000 0.287 98 T C 0.332 174.989 174.700 -0.071 0.000 1.070 98 T CA -1.013 61.018 62.100 -0.114 0.000 1.010 98 T CB 0.946 69.779 68.868 -0.057 0.000 1.264 98 T HN 0.189 nan 8.240 nan 0.000 0.532 99 M N 1.427 121.003 119.600 -0.041 0.000 2.248 99 M HA 0.296 4.776 4.480 0.000 0.000 0.337 99 M C -2.321 173.967 176.300 -0.021 0.000 1.121 99 M CA -2.324 52.961 55.300 -0.025 0.000 1.155 99 M CB -0.534 32.061 32.600 -0.008 0.000 1.514 99 M HN 0.460 nan 8.290 nan 0.000 0.452 100 P HA 0.114 nan 4.420 nan 0.000 0.262 100 P C 0.575 177.870 177.300 -0.009 0.000 1.182 100 P CA 0.875 63.966 63.100 -0.015 0.000 0.761 100 P CB 0.343 32.036 31.700 -0.012 0.000 0.795 101 G N 2.828 111.622 108.800 -0.009 0.000 2.147 101 G HA2 -0.242 3.718 3.960 0.000 0.000 0.244 101 G HA3 -0.242 3.718 3.960 0.000 0.000 0.244 101 G C 0.649 175.547 174.900 -0.003 0.000 1.005 101 G CA -0.175 44.922 45.100 -0.005 0.000 0.713 101 G HN 0.593 nan 8.290 nan 0.000 0.515 102 N N -0.869 117.828 118.700 -0.006 0.000 2.113 102 N HA 0.268 5.008 4.740 0.000 0.000 0.223 102 N C 2.146 177.653 175.510 -0.005 0.000 1.310 102 N CA 0.682 53.730 53.050 -0.003 0.000 0.896 102 N CB 0.281 38.769 38.487 0.001 0.000 1.097 102 N HN 0.480 nan 8.380 nan 0.000 0.507 103 A N 1.488 124.301 122.820 -0.011 0.000 1.877 103 A HA -0.191 4.129 4.320 0.000 0.000 0.216 103 A C 2.132 179.709 177.584 -0.010 0.000 1.186 103 A CA 1.373 53.402 52.037 -0.013 0.000 0.620 103 A CB -0.571 18.419 19.000 -0.017 0.000 0.822 103 A HN 0.263 nan 8.150 nan 0.000 0.443 104 Q N -0.518 119.277 119.800 -0.009 0.000 2.014 104 Q HA -0.229 4.111 4.340 0.000 0.000 0.207 104 Q C 2.291 178.285 176.000 -0.009 0.000 0.993 104 Q CA 2.120 57.918 55.803 -0.008 0.000 0.850 104 Q CB -0.407 28.328 28.738 -0.006 0.000 0.916 104 Q HN 0.605 nan 8.270 nan 0.000 0.417 105 A N 0.898 123.714 122.820 -0.006 0.000 1.859 105 A HA -0.236 4.084 4.320 0.000 0.000 0.217 105 A C 2.041 179.618 177.584 -0.012 0.000 1.198 105 A CA 1.881 53.914 52.037 -0.006 0.000 0.629 105 A CB -1.042 17.959 19.000 0.000 0.000 0.830 105 A HN 0.538 nan 8.150 nan 0.000 0.446 106 I N -0.272 120.293 120.570 -0.009 0.000 2.248 106 I HA -0.263 3.907 4.170 0.000 0.000 0.248 106 I C 2.599 178.699 176.117 -0.027 0.000 1.107 106 I CA 1.169 62.462 61.300 -0.013 0.000 1.373 106 I CB -0.613 37.389 38.000 0.004 0.000 1.055 106 I HN 0.450 nan 8.210 nan 0.000 0.418 107 G N 0.289 109.075 108.800 -0.023 0.000 2.408 107 G HA2 -0.169 3.791 3.960 0.000 0.000 0.217 107 G HA3 -0.169 3.791 3.960 0.000 0.000 0.217 107 G C 1.864 176.738 174.900 -0.042 0.000 1.150 107 G CA 0.720 45.803 45.100 -0.030 0.000 0.776 107 G HN 0.491 nan 8.290 nan 0.000 0.542 108 A N 0.578 123.377 122.820 -0.035 0.000 1.930 108 A HA 0.137 4.457 4.320 0.000 0.000 0.217 108 A C 2.413 179.963 177.584 -0.056 0.000 1.175 108 A CA 1.073 53.088 52.037 -0.037 0.000 0.627 108 A CB -0.361 18.626 19.000 -0.022 0.000 0.815 108 A HN 0.346 nan 8.150 nan 0.000 0.443 109 L N -1.089 120.097 121.223 -0.063 0.000 2.046 109 L HA -0.217 4.123 4.340 0.000 0.000 0.208 109 L C 2.853 179.630 176.870 -0.155 0.000 1.077 109 L CA 1.579 56.364 54.840 -0.090 0.000 0.747 109 L CB -0.526 41.485 42.059 -0.079 0.000 0.896 109 L HN 0.427 nan 8.230 nan 0.000 0.432 110 M N -0.657 118.845 119.600 -0.163 0.000 2.159 110 M HA -0.210 4.270 4.480 0.000 0.000 0.263 110 M C 1.356 177.516 176.300 -0.233 0.000 1.063 110 M CA 1.422 56.572 55.300 -0.249 0.000 1.110 110 M CB -0.533 31.964 32.600 -0.172 0.000 1.374 110 M HN 0.141 nan 8.290 nan 0.000 0.411 111 D N 0.259 120.575 120.400 -0.139 0.000 2.378 111 D HA -0.047 4.593 4.640 0.000 0.000 0.222 111 D C 1.076 177.312 176.300 -0.107 0.000 0.980 111 D CA 0.751 54.690 54.000 -0.102 0.000 0.907 111 D CB -0.210 40.554 40.800 -0.061 0.000 0.899 111 D HN 0.361 nan 8.370 nan 0.000 0.527 112 N N -0.353 118.263 118.700 -0.140 0.000 2.171 112 N HA 0.121 4.861 4.740 0.000 0.000 0.212 112 N C 1.483 176.892 175.510 -0.168 0.000 1.184 112 N CA -0.069 52.911 53.050 -0.116 0.000 0.888 112 N CB 1.014 39.455 38.487 -0.078 0.000 1.038 112 N HN 0.195 nan 8.380 nan 0.000 0.517 113 L N 0.502 121.534 121.223 -0.319 0.000 2.201 113 L HA -0.056 4.284 4.340 0.000 0.000 0.212 113 L C 0.369 177.075 176.870 -0.273 0.000 1.105 113 L CA 0.724 55.259 54.840 -0.508 0.000 0.775 113 L CB -0.241 41.041 42.059 -1.295 0.000 0.913 113 L HN 0.105 nan 8.230 nan 0.000 0.440 114 D N -0.905 119.413 120.400 -0.137 0.000 2.739 114 D HA -0.184 4.456 4.640 0.000 0.000 0.240 114 D C -1.254 175.212 176.300 0.277 0.000 1.114 114 D CA 0.308 54.342 54.000 0.057 0.000 0.695 114 D CB -0.915 39.931 40.800 0.076 0.000 1.078 114 D HN 0.110 nan 8.370 nan 0.000 0.434 115 W N 1.423 122.725 121.300 0.003 0.000 2.291 115 W HA 0.347 5.007 4.660 -0.000 0.000 0.312 115 W C 1.412 177.935 176.519 0.006 0.000 1.061 115 W CA -1.171 56.177 57.345 0.005 0.000 1.296 115 W CB 0.615 30.079 29.460 0.006 0.000 1.223 115 W HN -0.068 nan 8.180 nan 0.000 0.421 116 D N 1.680 122.199 120.400 0.198 0.000 2.271 116 D HA -0.205 4.435 4.640 0.000 0.000 0.207 116 D C 1.220 177.586 176.300 0.110 0.000 0.983 116 D CA 1.462 55.531 54.000 0.115 0.000 0.878 116 D CB 0.335 41.176 40.800 0.069 0.000 0.920 116 D HN 0.414 nan 8.370 nan 0.000 0.479 117 E N -0.491 119.792 120.200 0.138 0.000 2.106 117 E HA -0.027 4.323 4.350 0.000 0.000 0.192 117 E C 0.766 177.449 176.600 0.138 0.000 0.984 117 E CA 0.560 57.031 56.400 0.119 0.000 0.806 117 E CB -0.076 29.688 29.700 0.106 0.000 0.750 117 E HN 0.383 nan 8.360 nan 0.000 0.458 118 M N 0.415 120.122 119.600 0.179 0.000 2.185 118 M HA 0.218 4.698 4.480 0.000 0.000 0.357 118 M C 0.709 177.056 176.300 0.078 0.000 1.260 118 M CA 0.206 55.584 55.300 0.129 0.000 1.124 118 M CB 1.063 33.737 32.600 0.123 0.000 1.600 118 M HN 0.077 nan 8.290 nan 0.000 0.467 119 M N 1.056 120.689 119.600 0.054 0.000 2.534 119 M HA 0.289 4.769 4.480 0.000 0.000 0.263 119 M C 0.811 177.122 176.300 0.018 0.000 1.152 119 M CA 0.137 55.456 55.300 0.030 0.000 1.145 119 M CB 0.644 33.254 32.600 0.017 0.000 1.333 119 M HN 0.912 nan 8.290 nan 0.000 0.477 120 G N -0.032 108.779 108.800 0.019 0.000 2.315 120 G HA2 0.371 4.331 3.960 0.000 0.000 0.294 120 G HA3 0.371 4.331 3.960 0.000 0.000 0.294 120 G C -1.436 173.468 174.900 0.008 0.000 1.300 120 G CA -0.497 44.607 45.100 0.007 0.000 0.843 120 G HN 0.100 nan 8.290 nan 0.000 0.527 121 T N -1.914 112.640 114.554 -0.001 0.000 2.956 121 T HA 0.660 5.010 4.350 0.000 0.000 0.312 121 T C -1.139 173.559 174.700 -0.003 0.000 1.151 121 T CA -0.762 61.338 62.100 -0.000 0.000 1.024 121 T CB 1.893 70.756 68.868 -0.009 0.000 1.140 121 T HN 0.745 nan 8.240 nan 0.000 0.473 122 I N 2.106 122.676 120.570 -0.000 0.000 2.382 122 I HA 0.424 4.594 4.170 0.000 0.000 0.286 122 I C -0.076 176.038 176.117 -0.004 0.000 1.002 122 I CA -0.785 60.513 61.300 -0.002 0.000 1.135 122 I CB 0.824 38.824 38.000 -0.000 0.000 1.288 122 I HN 0.854 nan 8.210 nan 0.000 0.448 123 C N 4.734 124.030 119.300 -0.007 0.000 2.435 123 C HA 0.867 5.327 4.460 0.000 0.000 0.333 123 C C 1.140 176.125 174.990 -0.009 0.000 1.202 123 C CA -0.272 58.740 59.018 -0.009 0.000 1.830 123 C CB 1.189 28.923 27.740 -0.010 0.000 2.326 123 C HN 1.001 nan 8.230 nan 0.000 0.507 124 G N 0.329 109.122 108.800 -0.011 0.000 3.341 124 G HA2 0.233 4.193 3.960 0.000 0.000 0.177 124 G HA3 0.233 4.193 3.960 0.000 0.000 0.177 124 G C 0.459 175.352 174.900 -0.012 0.000 1.236 124 G CA 0.324 45.418 45.100 -0.011 0.000 0.888 124 G HN 0.676 nan 8.290 nan 0.000 0.644 125 D N -0.958 119.434 120.400 -0.013 0.000 2.431 125 D HA -0.016 4.624 4.640 0.000 0.000 0.227 125 D C 0.310 176.599 176.300 -0.018 0.000 1.030 125 D CA 1.000 54.992 54.000 -0.013 0.000 0.897 125 D CB 0.489 41.283 40.800 -0.011 0.000 1.058 125 D HN 0.328 nan 8.370 nan 0.000 0.500 126 D N -0.177 120.209 120.400 -0.023 0.000 2.636 126 D HA 0.088 4.728 4.640 0.000 0.000 0.270 126 D C -0.661 175.613 176.300 -0.044 0.000 1.430 126 D CA -0.125 53.855 54.000 -0.033 0.000 0.796 126 D CB 0.274 41.054 40.800 -0.034 0.000 1.117 126 D HN -0.160 nan 8.370 nan 0.000 0.480 127 T N 0.643 115.176 114.554 -0.035 0.000 2.956 127 T HA 0.555 4.905 4.350 0.000 0.000 0.312 127 T C -0.536 174.149 174.700 -0.025 0.000 1.151 127 T CA -0.503 61.575 62.100 -0.036 0.000 1.024 127 T CB 2.010 70.860 68.868 -0.030 0.000 1.140 127 T HN 0.036 nan 8.240 nan 0.000 0.473 128 I N 2.683 123.239 120.570 -0.023 0.000 2.498 128 I HA 0.433 4.604 4.170 0.000 0.000 0.290 128 I C -0.852 175.265 176.117 -0.001 0.000 1.032 128 I CA -0.903 60.391 61.300 -0.010 0.000 1.073 128 I CB 2.177 40.174 38.000 -0.006 0.000 1.251 128 I HN 0.310 nan 8.210 nan 0.000 0.426 129 L N 7.541 128.767 121.223 0.004 0.000 2.277 129 L HA 0.558 4.898 4.340 0.000 0.000 0.284 129 L C -0.698 176.185 176.870 0.021 0.000 1.028 129 L CA -0.526 54.322 54.840 0.013 0.000 0.835 129 L CB 0.745 42.810 42.059 0.010 0.000 1.215 129 L HN 0.550 nan 8.230 nan 0.000 0.425 130 I N 5.897 126.488 120.570 0.034 0.000 2.315 130 I HA 0.302 4.472 4.170 0.000 0.000 0.291 130 I C -0.079 176.071 176.117 0.056 0.000 1.006 130 I CA -0.372 60.955 61.300 0.045 0.000 1.265 130 I CB 1.534 39.572 38.000 0.063 0.000 1.387 130 I HN 0.463 nan 8.210 nan 0.000 0.475 131 I N 5.853 126.453 120.570 0.051 0.000 2.312 131 I HA 0.303 4.473 4.170 0.000 0.000 0.290 131 I C -0.215 175.944 176.117 0.071 0.000 1.008 131 I CA -0.264 61.070 61.300 0.056 0.000 1.226 131 I CB 1.103 39.120 38.000 0.030 0.000 1.371 131 I HN 0.587 nan 8.210 nan 0.000 0.468 132 C N 4.675 124.037 119.300 0.103 0.000 2.349 132 C HA 0.357 4.817 4.460 0.000 0.000 0.361 132 C C 1.884 176.942 174.990 0.114 0.000 1.189 132 C CA -0.599 58.489 59.018 0.117 0.000 2.155 132 C CB 1.649 29.470 27.740 0.134 0.000 2.336 132 C HN 0.839 nan 8.230 nan 0.000 0.540 133 R N 1.186 121.746 120.500 0.100 0.000 2.066 133 R HA -0.026 4.314 4.340 0.000 0.000 0.232 133 R C 0.898 177.289 176.300 0.151 0.000 1.131 133 R CA 2.017 58.160 56.100 0.073 0.000 0.955 133 R CB -0.305 30.031 30.300 0.060 0.000 0.851 133 R HN 0.971 nan 8.270 nan 0.000 0.432 134 T N -5.464 109.231 114.554 0.235 0.000 2.864 134 T HA 0.435 4.785 4.350 0.000 0.000 0.299 134 T C -2.385 172.396 174.700 0.137 0.000 1.166 134 T CA -1.995 60.282 62.100 0.295 0.000 1.007 134 T CB 2.180 71.127 68.868 0.131 0.000 1.219 134 T HN -0.209 nan 8.240 nan 0.000 0.506 135 P HA -0.038 nan 4.420 nan 0.000 0.216 135 P C 1.007 178.262 177.300 -0.075 0.000 1.150 135 P CA 1.123 64.089 63.100 -0.223 0.000 0.837 135 P CB 0.108 31.648 31.700 -0.268 0.000 0.786 136 E N -0.766 119.414 120.200 -0.033 0.000 2.072 136 E HA -0.135 4.215 4.350 0.000 0.000 0.190 136 E C 1.671 178.269 176.600 -0.004 0.000 0.982 136 E CA 1.042 57.431 56.400 -0.018 0.000 0.803 136 E CB -0.918 28.775 29.700 -0.012 0.000 0.755 136 E HN 0.225 nan 8.360 nan 0.000 0.453 137 D N -0.240 120.170 120.400 0.018 0.000 2.178 137 D HA -0.097 4.543 4.640 0.000 0.000 0.201 137 D C 1.663 177.987 176.300 0.039 0.000 0.980 137 D CA 1.233 55.250 54.000 0.028 0.000 0.842 137 D CB -0.337 40.497 40.800 0.056 0.000 0.948 137 D HN 0.142 nan 8.370 nan 0.000 0.472 138 T N 0.914 115.494 114.554 0.043 0.000 2.737 138 T HA -0.104 4.247 4.350 0.000 0.000 0.265 138 T C 1.658 176.376 174.700 0.031 0.000 1.038 138 T CA 0.838 62.967 62.100 0.048 0.000 1.144 138 T CB -0.041 68.844 68.868 0.029 0.000 0.866 138 T HN 0.099 nan 8.240 nan 0.000 0.434 139 E N 0.772 120.976 120.200 0.007 0.000 2.153 139 E HA -0.059 4.291 4.350 0.000 0.000 0.194 139 E C 2.443 179.043 176.600 -0.002 0.000 0.988 139 E CA 1.044 57.444 56.400 0.001 0.000 0.811 139 E CB -0.629 29.063 29.700 -0.013 0.000 0.746 139 E HN 0.582 nan 8.360 nan 0.000 0.466 140 G N 0.774 109.568 108.800 -0.010 0.000 2.394 140 G HA2 -0.172 3.788 3.960 0.000 0.000 0.214 140 G HA3 -0.172 3.788 3.960 0.000 0.000 0.214 140 G C 1.818 176.699 174.900 -0.033 0.000 1.176 140 G CA 0.735 45.812 45.100 -0.038 0.000 0.786 140 G HN 0.192 nan 8.290 nan 0.000 0.533 141 V N 0.984 120.910 119.914 0.019 0.000 2.490 141 V HA -0.149 3.971 4.120 0.000 0.000 0.250 141 V C 2.636 178.803 176.094 0.122 0.000 1.061 141 V CA 2.153 64.515 62.300 0.103 0.000 1.064 141 V CB -0.385 31.553 31.823 0.192 0.000 0.670 141 V HN 0.416 nan 8.190 nan 0.000 0.461 142 K N 0.381 120.831 120.400 0.083 0.000 2.026 142 K HA -0.193 4.127 4.320 0.000 0.000 0.208 142 K C 2.052 178.686 176.600 0.057 0.000 1.048 142 K CA 1.720 58.058 56.287 0.084 0.000 0.929 142 K CB -0.163 32.376 32.500 0.065 0.000 0.713 142 K HN 0.451 nan 8.250 nan 0.000 0.439 143 N N 0.778 119.491 118.700 0.022 0.000 2.188 143 N HA -0.145 4.595 4.740 0.000 0.000 0.184 143 N C 1.843 177.345 175.510 -0.013 0.000 1.018 143 N CA 0.825 53.871 53.050 -0.005 0.000 0.858 143 N CB -0.184 38.290 38.487 -0.022 0.000 0.989 143 N HN 0.248 nan 8.380 nan 0.000 0.426 144 R N 0.367 120.859 120.500 -0.014 0.000 2.120 144 R HA -0.028 4.312 4.340 0.000 0.000 0.234 144 R C 1.644 177.989 176.300 0.075 0.000 1.123 144 R CA 0.709 56.795 56.100 -0.023 0.000 0.975 144 R CB -0.009 30.198 30.300 -0.155 0.000 0.866 144 R HN 0.039 nan 8.270 nan 0.000 0.446 145 L N 0.363 121.652 121.223 0.110 0.000 2.131 145 L HA -0.055 4.285 4.340 0.000 0.000 0.206 145 L C 1.998 178.851 176.870 -0.028 0.000 1.087 145 L CA 1.384 56.287 54.840 0.105 0.000 0.767 145 L CB -0.377 41.771 42.059 0.147 0.000 0.917 145 L HN 0.203 nan 8.230 nan 0.000 0.441 146 L N -1.110 120.074 121.223 -0.065 0.000 2.156 146 L HA -0.162 4.178 4.340 0.000 0.000 0.208 146 L C 2.222 179.015 176.870 -0.127 0.000 1.095 146 L CA 0.825 55.567 54.840 -0.164 0.000 0.770 146 L CB -0.370 41.622 42.059 -0.113 0.000 0.914 146 L HN 0.325 nan 8.230 nan 0.000 0.439 147 E N -0.176 119.984 120.200 -0.066 0.000 2.268 147 E HA -0.189 4.161 4.350 0.000 0.000 0.195 147 E C 1.956 178.529 176.600 -0.045 0.000 0.995 147 E CA 0.604 56.974 56.400 -0.051 0.000 0.836 147 E CB 0.063 29.742 29.700 -0.034 0.000 0.763 147 E HN 0.275 nan 8.360 nan 0.000 0.491 148 L N 0.679 121.878 121.223 -0.040 0.000 2.217 148 L HA -0.008 4.332 4.340 0.000 0.000 0.211 148 L C 1.156 177.989 176.870 -0.062 0.000 1.107 148 L CA 1.005 55.829 54.840 -0.027 0.000 0.783 148 L CB -0.445 41.618 42.059 0.008 0.000 0.919 148 L HN 0.066 nan 8.230 nan 0.000 0.442 149 L N 0.000 121.149 121.223 -0.123 0.000 2.949 149 L HA 0.000 4.340 4.340 0.000 0.000 0.249 149 L CA 0.000 54.757 54.840 -0.139 0.000 0.813 149 L CB 0.000 41.907 42.059 -0.252 0.000 0.961 149 L HN 0.000 nan 8.230 nan 0.000 0.502