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 2xn9_1_A DATA FIRST_RESID 2 DATA SEQUENCE QLLEQSPQFL SIQEGENLTV YcNSSSVFSS LQWYRQEPGE GPVLLVTVVT DATA SEQUENCE GGEVKKLKRL TFQFGDARKD SSLHITAAQP GDTGLYLcAG AGSQGNLIFG DATA SEQUENCE KGTKLSVKPN IQNPDPAVYQ LRDSKSSDKS VcLFTDFDSQ TNVSQSKDSD DATA SEQUENCE VYITDKCVLD MRSMDFKSNS AVAWSNKSDF AcANAFNNSI IPEDTFFPS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.081 176.000 0.136 0.000 1.003 2 Q CA 0.000 55.853 55.803 0.083 0.000 1.022 2 Q CB 0.000 28.790 28.738 0.087 0.000 1.108 3 L N 1.897 123.206 121.223 0.144 0.000 2.356 3 L HA 0.979 5.320 4.340 0.000 0.000 0.277 3 L C -0.157 176.788 176.870 0.126 0.000 0.996 3 L CA -1.039 53.870 54.840 0.116 0.000 0.822 3 L CB 1.179 43.285 42.059 0.078 0.000 1.256 3 L HN 0.860 nan 8.230 nan 0.000 0.413 4 L N 2.269 123.532 121.223 0.067 0.000 2.295 4 L HA 0.609 4.949 4.340 0.000 0.000 0.285 4 L C 0.014 176.893 176.870 0.015 0.000 1.035 4 L CA -0.471 54.366 54.840 -0.004 0.000 0.806 4 L CB 1.668 43.642 42.059 -0.143 0.000 1.214 4 L HN 0.820 nan 8.230 nan 0.000 0.426 5 E N 3.235 123.452 120.200 0.029 0.000 2.171 5 E HA 0.349 4.699 4.350 0.000 0.000 0.271 5 E C -1.136 175.503 176.600 0.066 0.000 0.916 5 E CA -0.631 55.798 56.400 0.049 0.000 0.774 5 E CB 2.203 31.937 29.700 0.057 0.000 1.128 5 E HN 0.492 nan 8.360 nan 0.000 0.403 6 Q N 1.253 121.104 119.800 0.085 0.000 2.274 6 Q HA 0.494 4.834 4.340 0.000 0.000 0.260 6 Q C -0.912 175.180 176.000 0.154 0.000 0.974 6 Q CA -0.526 55.360 55.803 0.138 0.000 0.876 6 Q CB 2.250 31.077 28.738 0.148 0.000 1.297 6 Q HN 0.254 nan 8.270 nan 0.000 0.446 7 S N 2.357 118.181 115.700 0.208 0.000 2.571 7 S HA 0.592 5.062 4.470 0.000 0.000 0.284 7 S C -2.564 172.166 174.600 0.217 0.000 1.128 7 S CA -1.420 56.887 58.200 0.177 0.000 0.970 7 S CB 1.340 64.635 63.200 0.160 0.000 1.039 7 S HN 0.377 nan 8.310 nan 0.000 0.485 8 P HA 0.319 nan 4.420 nan 0.000 0.279 8 P C -0.054 177.273 177.300 0.046 0.000 1.276 8 P CA -0.356 62.755 63.100 0.019 0.000 0.801 8 P CB 0.747 32.386 31.700 -0.102 0.000 1.127 9 Q N -0.567 119.256 119.800 0.037 0.000 2.123 9 Q HA 0.040 4.380 4.340 0.000 0.000 0.199 9 Q C 0.420 176.545 176.000 0.208 0.000 0.966 9 Q CA 1.416 57.298 55.803 0.132 0.000 0.845 9 Q CB -0.272 28.568 28.738 0.170 0.000 0.907 9 Q HN 0.575 nan 8.270 nan 0.000 0.439 10 F N -1.260 118.734 119.950 0.074 0.000 2.601 10 F HA 0.686 5.213 4.527 0.000 0.000 0.309 10 F C -1.660 174.172 175.800 0.053 0.000 1.089 10 F CA -1.902 56.139 58.000 0.067 0.000 0.940 10 F CB 1.284 40.319 39.000 0.059 0.000 1.273 10 F HN -0.216 nan 8.300 nan 0.000 0.450 11 L N 2.597 123.939 121.223 0.198 0.000 2.470 11 L HA 0.696 5.036 4.340 0.000 0.000 0.268 11 L C -1.376 175.614 176.870 0.199 0.000 0.964 11 L CA -0.141 54.735 54.840 0.060 0.000 0.839 11 L CB 2.097 44.133 42.059 -0.038 0.000 1.276 11 L HN 0.827 nan 8.230 nan 0.000 0.403 12 S N 5.374 121.197 115.700 0.204 0.000 2.478 12 S HA 0.844 5.314 4.470 0.000 0.000 0.312 12 S C -0.916 173.733 174.600 0.082 0.000 1.094 12 S CA -0.405 57.894 58.200 0.164 0.000 1.081 12 S CB 0.642 63.968 63.200 0.210 0.000 1.007 12 S HN 0.637 nan 8.310 nan 0.000 0.475 13 I N 2.875 123.472 120.570 0.046 0.000 2.913 13 I HA 0.404 4.574 4.170 0.000 0.000 0.302 13 I C -1.178 174.941 176.117 0.004 0.000 1.246 13 I CA -0.645 60.661 61.300 0.011 0.000 1.010 13 I CB 2.219 40.204 38.000 -0.025 0.000 1.259 13 I HN 0.510 nan 8.210 nan 0.000 0.434 14 Q N 4.599 124.397 119.800 -0.004 0.000 2.259 14 Q HA 0.218 4.558 4.340 0.000 0.000 0.249 14 Q C -0.501 175.485 176.000 -0.024 0.000 0.914 14 Q CA -0.060 55.738 55.803 -0.008 0.000 0.904 14 Q CB 1.073 29.808 28.738 -0.005 0.000 1.213 14 Q HN 0.514 nan 8.270 nan 0.000 0.428 15 E N 2.148 122.333 120.200 -0.025 0.000 2.608 15 E HA 0.098 4.448 4.350 0.000 0.000 0.259 15 E C 0.280 176.859 176.600 -0.035 0.000 0.951 15 E CA 1.168 57.548 56.400 -0.033 0.000 0.945 15 E CB -0.193 29.487 29.700 -0.033 0.000 0.916 15 E HN 0.864 nan 8.360 nan 0.000 0.477 16 G N 3.620 112.396 108.800 -0.041 0.000 2.232 16 G HA2 -0.220 3.740 3.960 0.000 0.000 0.226 16 G HA3 -0.220 3.740 3.960 0.000 0.000 0.226 16 G C -0.067 174.806 174.900 -0.045 0.000 0.996 16 G CA 0.130 45.207 45.100 -0.038 0.000 0.626 16 G HN 0.594 nan 8.290 nan 0.000 0.509 17 E N 1.364 121.531 120.200 -0.054 0.000 2.349 17 E HA 0.332 4.683 4.350 0.000 0.000 0.265 17 E C -0.227 176.310 176.600 -0.106 0.000 1.064 17 E CA -0.576 55.785 56.400 -0.065 0.000 0.886 17 E CB 0.624 30.288 29.700 -0.061 0.000 1.036 17 E HN 0.382 nan 8.360 nan 0.000 0.413 18 N N 1.797 120.429 118.700 -0.114 0.000 2.518 18 N HA 0.391 5.132 4.740 0.000 0.000 0.283 18 N C -0.174 175.178 175.510 -0.264 0.000 1.119 18 N CA -0.348 52.572 53.050 -0.216 0.000 0.983 18 N CB 0.979 39.402 38.487 -0.107 0.000 1.139 18 N HN 0.299 nan 8.380 nan 0.000 0.465 19 L N -2.023 118.932 121.223 -0.446 0.000 2.409 19 L HA 0.790 5.130 4.340 0.000 0.000 0.255 19 L C -0.589 175.986 176.870 -0.491 0.000 1.027 19 L CA -0.680 53.946 54.840 -0.356 0.000 0.834 19 L CB 1.952 43.842 42.059 -0.282 0.000 1.426 19 L HN 0.253 nan 8.230 nan 0.000 0.411 20 T N 1.159 115.519 114.554 -0.323 0.000 2.886 20 T HA 0.738 5.088 4.350 0.000 0.000 0.292 20 T C -0.585 173.840 174.700 -0.458 0.000 1.012 20 T CA -0.442 61.418 62.100 -0.400 0.000 0.982 20 T CB 1.860 70.556 68.868 -0.285 0.000 1.018 20 T HN 0.938 nan 8.240 nan 0.000 0.451 21 V N 0.573 120.132 119.914 -0.592 0.000 2.960 21 V HA 0.882 5.002 4.120 0.000 0.000 0.315 21 V C -1.848 173.956 176.094 -0.483 0.000 1.087 21 V CA -1.059 60.998 62.300 -0.405 0.000 0.982 21 V CB 1.531 33.226 31.823 -0.213 0.000 1.039 21 V HN 0.851 nan 8.190 nan 0.000 0.437 22 Y N 0.850 121.279 120.300 0.214 0.000 2.512 22 Y HA 0.757 5.307 4.550 0.000 0.000 0.348 22 Y C -0.148 175.945 175.900 0.321 0.000 0.990 22 Y CA -0.628 57.639 58.100 0.278 0.000 1.033 22 Y CB 2.102 40.651 38.460 0.150 0.000 1.259 22 Y HN 0.986 nan 8.280 nan 0.000 0.461 23 c N 3.049 121.908 118.600 0.433 0.000 2.397 23 c HA 0.690 5.260 4.570 0.000 0.000 0.325 23 c C -1.181 172.993 174.090 0.140 0.000 1.201 23 c CA -0.629 55.791 56.329 0.152 0.000 1.377 23 c CB -0.652 41.757 42.510 -0.169 0.000 2.038 23 c HN 0.972 nan 8.230 nan 0.000 0.457 24 N N 2.352 121.109 118.700 0.095 0.000 2.240 24 N HA 0.774 5.514 4.740 0.000 0.000 0.302 24 N C -1.300 174.261 175.510 0.085 0.000 1.106 24 N CA -0.202 52.909 53.050 0.101 0.000 0.778 24 N CB 2.195 40.738 38.487 0.094 0.000 1.431 24 N HN 0.682 nan 8.380 nan 0.000 0.479 25 S N -1.065 114.713 115.700 0.130 0.000 2.607 25 S HA 0.465 4.936 4.470 0.000 0.000 0.273 25 S C 0.179 174.864 174.600 0.142 0.000 1.148 25 S CA -0.546 57.759 58.200 0.175 0.000 0.833 25 S CB 0.916 64.335 63.200 0.365 0.000 1.130 25 S HN 0.579 nan 8.310 nan 0.000 0.470 26 S N 1.029 116.799 115.700 0.116 0.000 2.486 26 S HA 0.216 4.686 4.470 0.000 0.000 0.220 26 S C 0.601 175.233 174.600 0.053 0.000 1.011 26 S CA -0.091 58.151 58.200 0.070 0.000 0.921 26 S CB -0.196 63.031 63.200 0.045 0.000 0.785 26 S HN 0.507 nan 8.310 nan 0.000 0.517 27 S N 1.549 117.285 115.700 0.061 0.000 2.617 27 S HA 0.531 5.001 4.470 0.000 0.000 0.269 27 S C -0.121 174.449 174.600 -0.051 0.000 1.292 27 S CA -0.717 57.452 58.200 -0.052 0.000 1.010 27 S CB 1.490 64.578 63.200 -0.187 0.000 0.944 27 S HN 0.219 nan 8.310 nan 0.000 0.536 28 V N 2.427 122.257 119.914 -0.140 0.000 2.583 28 V HA 0.327 4.447 4.120 0.000 0.000 0.287 28 V C -0.696 175.236 176.094 -0.269 0.000 1.051 28 V CA -0.004 62.246 62.300 -0.084 0.000 1.010 28 V CB 0.175 31.953 31.823 -0.076 0.000 0.988 28 V HN 0.654 nan 8.190 nan 0.000 0.478 29 F N 2.303 122.315 119.950 0.104 0.000 2.458 29 F HA 0.359 4.886 4.527 0.000 0.000 0.330 29 F C 1.345 177.280 175.800 0.225 0.000 1.082 29 F CA -0.185 57.907 58.000 0.153 0.000 0.995 29 F CB 2.169 41.272 39.000 0.170 0.000 1.170 29 F HN 0.567 nan 8.300 nan 0.000 0.478 30 S N -0.338 115.541 115.700 0.299 0.000 2.404 30 S HA 0.084 4.554 4.470 0.000 0.000 0.223 30 S C 0.441 175.219 174.600 0.296 0.000 1.040 30 S CA 0.452 58.797 58.200 0.242 0.000 0.957 30 S CB -0.236 63.036 63.200 0.121 0.000 0.826 30 S HN 0.544 nan 8.310 nan 0.000 0.491 31 S N 0.317 116.143 115.700 0.210 0.000 2.548 31 S HA 0.781 5.251 4.470 0.000 0.000 0.286 31 S C -1.147 173.373 174.600 -0.133 0.000 1.098 31 S CA -0.864 57.346 58.200 0.015 0.000 0.930 31 S CB 1.938 65.129 63.200 -0.015 0.000 1.070 31 S HN 0.461 nan 8.310 nan 0.000 0.480 32 L N 1.442 122.397 121.223 -0.446 0.000 2.422 32 L HA 0.625 4.965 4.340 0.000 0.000 0.264 32 L C -1.252 175.331 176.870 -0.479 0.000 0.984 32 L CA -0.341 54.177 54.840 -0.536 0.000 0.819 32 L CB 2.089 43.694 42.059 -0.757 0.000 1.330 32 L HN 0.904 nan 8.230 nan 0.000 0.410 33 Q N 2.711 122.232 119.800 -0.464 0.000 2.413 33 Q HA 0.428 4.768 4.340 0.000 0.000 0.276 33 Q C -2.010 173.741 176.000 -0.414 0.000 1.099 33 Q CA -0.543 55.044 55.803 -0.360 0.000 0.814 33 Q CB 2.718 31.335 28.738 -0.201 0.000 1.379 33 Q HN 0.551 nan 8.270 nan 0.000 0.436 34 W N 1.070 122.231 121.300 -0.232 0.000 2.587 34 W HA 0.498 5.158 4.660 -0.000 0.000 0.324 34 W C -1.039 175.391 176.519 -0.150 0.000 1.040 34 W CA -0.319 56.999 57.345 -0.045 0.000 1.222 34 W CB 1.128 30.622 29.460 0.057 0.000 1.381 34 W HN 0.508 nan 8.180 nan 0.000 0.483 35 Y N 1.550 122.023 120.300 0.289 0.000 2.524 35 Y HA 0.568 5.118 4.550 -0.000 0.000 0.344 35 Y C 0.097 176.063 175.900 0.109 0.000 1.012 35 Y CA -1.617 56.590 58.100 0.178 0.000 1.068 35 Y CB 1.954 40.526 38.460 0.188 0.000 1.249 35 Y HN 0.256 nan 8.280 nan 0.000 0.468 36 R N 2.054 122.614 120.500 0.100 0.000 2.514 36 R HA 0.454 4.794 4.340 0.000 0.000 0.301 36 R C -1.388 174.861 176.300 -0.084 0.000 0.962 36 R CA -0.655 55.322 56.100 -0.206 0.000 0.882 36 R CB 1.455 31.563 30.300 -0.320 0.000 1.143 36 R HN 0.837 nan 8.270 nan 0.000 0.452 37 Q N 3.083 122.806 119.800 -0.127 0.000 2.304 37 Q HA 0.213 4.554 4.340 0.000 0.000 0.270 37 Q C -1.084 174.881 176.000 -0.057 0.000 1.035 37 Q CA -0.757 55.014 55.803 -0.054 0.000 0.781 37 Q CB 1.850 30.570 28.738 -0.031 0.000 1.261 37 Q HN 0.595 nan 8.270 nan 0.000 0.444 38 E N 3.444 123.624 120.200 -0.034 0.000 2.349 38 E HA 0.314 4.664 4.350 0.000 0.000 0.265 38 E C -2.354 174.240 176.600 -0.010 0.000 1.064 38 E CA -1.833 54.557 56.400 -0.017 0.000 0.886 38 E CB 0.650 30.344 29.700 -0.010 0.000 1.036 38 E HN 0.464 nan 8.360 nan 0.000 0.413 39 P HA 0.019 nan 4.420 nan 0.000 0.265 39 P C 0.414 177.711 177.300 -0.005 0.000 1.193 39 P CA 0.669 63.770 63.100 0.000 0.000 0.765 39 P CB 0.333 32.039 31.700 0.010 0.000 0.823 40 G N 1.406 110.199 108.800 -0.011 0.000 2.225 40 G HA2 -0.255 3.705 3.960 0.000 0.000 0.267 40 G HA3 -0.255 3.705 3.960 0.000 0.000 0.267 40 G C -0.059 174.831 174.900 -0.016 0.000 1.024 40 G CA 0.065 45.157 45.100 -0.014 0.000 0.784 40 G HN 0.572 nan 8.290 nan 0.000 0.507 41 E N -1.317 118.871 120.200 -0.020 0.000 2.431 41 E HA 0.608 4.958 4.350 0.000 0.000 0.268 41 E C 0.549 177.133 176.600 -0.027 0.000 0.953 41 E CA -0.723 55.666 56.400 -0.018 0.000 0.810 41 E CB 1.295 30.989 29.700 -0.011 0.000 1.369 41 E HN 0.369 nan 8.360 nan 0.000 0.440 42 G N 1.582 110.370 108.800 -0.020 0.000 2.390 42 G HA2 0.365 4.326 3.960 0.000 0.000 0.270 42 G HA3 0.365 4.326 3.960 0.000 0.000 0.270 42 G C -2.406 172.493 174.900 -0.001 0.000 1.211 42 G CA -0.840 44.246 45.100 -0.024 0.000 0.842 42 G HN 0.134 nan 8.290 nan 0.000 0.519 43 P HA 0.193 nan 4.420 nan 0.000 0.267 43 P C -0.387 177.032 177.300 0.199 0.000 1.200 43 P CA -0.253 62.894 63.100 0.077 0.000 0.772 43 P CB 1.095 32.809 31.700 0.023 0.000 0.855 44 V N 3.973 124.018 119.914 0.219 0.000 2.495 44 V HA 0.201 4.321 4.120 0.000 0.000 0.298 44 V C 0.270 176.431 176.094 0.112 0.000 1.031 44 V CA -0.974 61.426 62.300 0.167 0.000 0.871 44 V CB 1.588 33.446 31.823 0.059 0.000 0.988 44 V HN 0.413 nan 8.190 nan 0.000 0.432 45 L N 4.752 125.928 121.223 -0.079 0.000 2.540 45 L HA 0.120 4.460 4.340 0.000 0.000 0.276 45 L C 0.806 177.503 176.870 -0.289 0.000 1.212 45 L CA 0.999 55.508 54.840 -0.551 0.000 0.893 45 L CB 0.227 41.990 42.059 -0.493 0.000 1.138 45 L HN 0.628 nan 8.230 nan 0.000 0.491 46 L N 4.836 125.878 121.223 -0.302 0.000 2.200 46 L HA 0.293 4.634 4.340 0.000 0.000 0.200 46 L C 0.229 176.886 176.870 -0.355 0.000 1.072 46 L CA 0.297 55.026 54.840 -0.185 0.000 0.787 46 L CB 0.127 42.185 42.059 -0.001 0.000 0.957 46 L HN 0.527 nan 8.230 nan 0.000 0.459 47 V N -1.343 118.275 119.914 -0.493 0.000 3.236 47 V HA 0.374 4.494 4.120 0.000 0.000 0.287 47 V C -1.590 174.264 176.094 -0.401 0.000 1.491 47 V CA -0.436 61.545 62.300 -0.532 0.000 1.037 47 V CB 2.555 33.746 31.823 -1.052 0.000 1.160 47 V HN 0.077 nan 8.190 nan 0.000 0.453 48 T N 3.607 117.984 114.554 -0.296 0.000 2.848 48 T HA 0.675 5.025 4.350 0.000 0.000 0.285 48 T C -0.791 173.786 174.700 -0.205 0.000 0.995 48 T CA -0.359 61.596 62.100 -0.242 0.000 0.970 48 T CB 1.473 70.234 68.868 -0.178 0.000 0.976 48 T HN 1.144 nan 8.240 nan 0.000 0.441 49 V N 1.322 121.079 119.914 -0.263 0.000 2.628 49 V HA 0.847 4.967 4.120 0.000 0.000 0.306 49 V C 0.539 176.478 176.094 -0.259 0.000 1.045 49 V CA -0.797 61.365 62.300 -0.231 0.000 0.905 49 V CB 1.413 33.072 31.823 -0.274 0.000 0.997 49 V HN 0.802 nan 8.190 nan 0.000 0.436 50 V N -0.369 119.572 119.914 0.044 0.000 3.392 50 V HA 0.479 4.599 4.120 0.000 0.000 0.294 50 V C 0.350 176.653 176.094 0.348 0.000 1.561 50 V CA 0.476 62.887 62.300 0.184 0.000 1.056 50 V CB -0.129 31.744 31.823 0.084 0.000 0.882 50 V HN 0.902 nan 8.190 nan 0.000 0.440 51 T N 1.474 116.284 114.554 0.426 0.000 2.916 51 T HA 0.693 5.043 4.350 0.000 0.000 0.298 51 T C 0.369 175.189 174.700 0.201 0.000 1.031 51 T CA 0.014 62.262 62.100 0.246 0.000 0.993 51 T CB 1.558 70.511 68.868 0.142 0.000 1.045 51 T HN 0.573 nan 8.240 nan 0.000 0.454 52 G N 0.116 108.850 108.800 -0.109 0.000 2.432 52 G HA2 0.403 4.363 3.960 0.000 0.000 0.239 52 G HA3 0.403 4.363 3.960 0.000 0.000 0.239 52 G C 1.187 176.058 174.900 -0.048 0.000 1.291 52 G CA 0.357 45.288 45.100 -0.280 0.000 0.863 52 G HN 1.509 nan 8.290 nan 0.000 0.560 53 G N 0.728 109.529 108.800 0.003 0.000 2.184 53 G HA2 -0.290 3.670 3.960 0.000 0.000 0.264 53 G HA3 -0.290 3.670 3.960 0.000 0.000 0.264 53 G C 0.474 175.444 174.900 0.116 0.000 0.975 53 G CA 0.634 45.771 45.100 0.062 0.000 0.642 53 G HN 0.997 nan 8.290 nan 0.000 0.536 54 E N 0.460 120.769 120.200 0.181 0.000 2.480 54 E HA 0.348 4.698 4.350 0.000 0.000 0.258 54 E C 0.011 176.717 176.600 0.178 0.000 0.984 54 E CA -0.167 56.341 56.400 0.180 0.000 0.930 54 E CB 0.463 30.294 29.700 0.219 0.000 0.936 54 E HN 0.172 nan 8.360 nan 0.000 0.466 55 V N 6.363 126.352 119.914 0.125 0.000 2.417 55 V HA 0.333 4.453 4.120 0.000 0.000 0.291 55 V C 0.037 176.198 176.094 0.113 0.000 1.024 55 V CA -0.647 61.722 62.300 0.115 0.000 0.861 55 V CB 1.595 33.459 31.823 0.067 0.000 0.985 55 V HN 0.595 nan 8.190 nan 0.000 0.436 56 K N 3.441 123.938 120.400 0.161 0.000 2.316 56 K HA 0.644 4.965 4.320 0.000 0.000 0.251 56 K C -1.011 175.718 176.600 0.216 0.000 0.934 56 K CA -1.040 55.352 56.287 0.173 0.000 0.802 56 K CB 2.719 35.328 32.500 0.181 0.000 1.171 56 K HN 0.444 nan 8.250 nan 0.000 0.426 57 K N 2.592 123.079 120.400 0.146 0.000 2.535 57 K HA 0.373 4.693 4.320 0.000 0.000 0.253 57 K C -1.365 175.300 176.600 0.108 0.000 0.953 57 K CA -0.480 55.858 56.287 0.086 0.000 0.863 57 K CB 0.753 33.272 32.500 0.033 0.000 1.111 57 K HN 0.186 nan 8.250 nan 0.000 0.431 58 L N 5.301 126.605 121.223 0.135 0.000 2.366 58 L HA 0.405 4.746 4.340 0.000 0.000 0.266 58 L C 0.369 177.275 176.870 0.060 0.000 1.010 58 L CA -0.142 54.774 54.840 0.127 0.000 0.879 58 L CB 0.111 42.301 42.059 0.218 0.000 1.228 58 L HN 0.802 nan 8.230 nan 0.000 0.439 59 K N 1.455 121.873 120.400 0.030 0.000 1.692 59 K HA -0.334 3.986 4.320 0.000 0.000 0.132 59 K C 1.143 177.731 176.600 -0.019 0.000 1.028 59 K CA 2.054 58.345 56.287 0.007 0.000 0.304 59 K CB -0.591 31.916 32.500 0.011 0.000 0.686 59 K HN 0.410 nan 8.250 nan 0.000 0.815 60 R N 0.830 121.311 120.500 -0.032 0.000 2.299 60 R HA 0.086 4.426 4.340 0.000 0.000 0.197 60 R C -0.077 176.154 176.300 -0.114 0.000 0.971 60 R CA 0.269 56.334 56.100 -0.058 0.000 1.030 60 R CB -0.065 30.201 30.300 -0.057 0.000 0.932 60 R HN 0.072 nan 8.270 nan 0.000 0.477 61 L N 0.409 121.537 121.223 -0.158 0.000 2.307 61 L HA 0.259 4.599 4.340 0.000 0.000 0.282 61 L C -0.046 176.550 176.870 -0.457 0.000 1.051 61 L CA 0.383 54.993 54.840 -0.383 0.000 0.804 61 L CB 1.974 43.747 42.059 -0.477 0.000 1.197 61 L HN -0.191 nan 8.230 nan 0.000 0.431 62 T N 3.460 117.664 114.554 -0.583 0.000 2.847 62 T HA 0.603 4.953 4.350 0.000 0.000 0.291 62 T C -0.722 173.628 174.700 -0.582 0.000 0.998 62 T CA -0.264 61.593 62.100 -0.404 0.000 0.967 62 T CB 0.306 69.053 68.868 -0.202 0.000 0.954 62 T HN 0.052 nan 8.240 nan 0.000 0.441 63 F N 2.277 122.178 119.950 -0.082 0.000 2.443 63 F HA 0.632 5.159 4.527 0.001 0.000 0.335 63 F C 0.484 176.299 175.800 0.026 0.000 1.104 63 F CA -0.971 56.987 58.000 -0.070 0.000 1.013 63 F CB 1.688 40.668 39.000 -0.033 0.000 1.136 63 F HN 0.385 nan 8.300 nan 0.000 0.470 64 Q N 2.931 122.882 119.800 0.253 0.000 2.347 64 Q HA 0.421 4.762 4.340 0.000 0.000 0.271 64 Q C -2.088 174.129 176.000 0.361 0.000 1.064 64 Q CA -0.756 55.195 55.803 0.245 0.000 0.800 64 Q CB 1.889 30.720 28.738 0.155 0.000 1.304 64 Q HN 0.581 nan 8.270 nan 0.000 0.438 65 F N 2.694 122.736 119.950 0.154 0.000 2.391 65 F HA 0.535 5.062 4.527 0.001 0.000 0.359 65 F C 0.647 176.513 175.800 0.110 0.000 1.122 65 F CA -0.830 57.251 58.000 0.135 0.000 1.120 65 F CB 0.881 39.945 39.000 0.105 0.000 1.142 65 F HN 0.729 nan 8.300 nan 0.000 0.483 66 G N 5.002 113.962 108.800 0.267 0.000 2.368 66 G HA2 -0.125 3.835 3.960 0.000 0.000 0.233 66 G HA3 -0.125 3.835 3.960 0.000 0.000 0.233 66 G C 0.809 175.641 174.900 -0.113 0.000 1.267 66 G CA -0.358 44.782 45.100 0.067 0.000 0.873 66 G HN 0.700 nan 8.290 nan 0.000 0.539 67 D N 1.874 122.240 120.400 -0.057 0.000 2.182 67 D HA -0.124 4.516 4.640 0.000 0.000 0.201 67 D C 2.173 178.392 176.300 -0.135 0.000 0.986 67 D CA 1.680 55.630 54.000 -0.083 0.000 0.847 67 D CB 0.057 40.837 40.800 -0.034 0.000 0.942 67 D HN 0.474 nan 8.370 nan 0.000 0.467 68 A N -0.205 122.541 122.820 -0.123 0.000 2.545 68 A HA 0.230 4.551 4.320 0.000 0.000 0.277 68 A C 0.621 178.110 177.584 -0.160 0.000 1.301 68 A CA -0.305 51.664 52.037 -0.115 0.000 0.935 68 A CB -0.136 18.832 19.000 -0.054 0.000 1.093 68 A HN 0.098 nan 8.150 nan 0.000 0.519 69 R N -1.859 118.437 120.500 -0.341 0.000 3.953 69 R HA -0.210 4.130 4.340 0.000 0.000 0.340 69 R C 0.681 176.968 176.300 -0.022 0.000 1.195 69 R CA 1.492 57.305 56.100 -0.478 0.000 0.929 69 R CB -1.635 28.471 30.300 -0.323 0.000 1.402 69 R HN 0.427 nan 8.270 nan 0.000 0.540 70 K N 0.876 121.302 120.400 0.044 0.000 2.353 70 K HA 0.036 4.357 4.320 0.000 0.000 0.195 70 K C -0.351 176.375 176.600 0.211 0.000 1.031 70 K CA 0.929 57.313 56.287 0.163 0.000 1.079 70 K CB 0.535 33.090 32.500 0.092 0.000 0.857 70 K HN 0.467 nan 8.250 nan 0.000 0.535 71 D N -3.033 117.511 120.400 0.240 0.000 2.622 71 D HA 0.335 4.975 4.640 0.000 0.000 0.255 71 D C -1.127 175.394 176.300 0.369 0.000 1.246 71 D CA -0.865 53.289 54.000 0.257 0.000 0.795 71 D CB 1.558 42.486 40.800 0.213 0.000 1.369 71 D HN -0.168 nan 8.370 nan 0.000 0.425 72 S N -0.640 115.272 115.700 0.353 0.000 2.546 72 S HA 0.757 5.227 4.470 0.000 0.000 0.274 72 S C -1.374 173.532 174.600 0.511 0.000 1.121 72 S CA -0.572 57.898 58.200 0.450 0.000 0.887 72 S CB 1.097 64.553 63.200 0.428 0.000 1.094 72 S HN 0.874 nan 8.310 nan 0.000 0.474 73 S N 4.036 119.963 115.700 0.379 0.000 2.532 73 S HA 0.733 5.203 4.470 0.000 0.000 0.301 73 S C -1.006 173.513 174.600 -0.134 0.000 1.083 73 S CA -0.842 57.418 58.200 0.100 0.000 1.025 73 S CB 1.475 64.647 63.200 -0.048 0.000 1.056 73 S HN 0.774 nan 8.310 nan 0.000 0.494 74 L N 3.816 124.699 121.223 -0.568 0.000 2.319 74 L HA 0.472 4.813 4.340 0.000 0.000 0.281 74 L C -1.150 175.334 176.870 -0.643 0.000 1.005 74 L CA -0.301 54.021 54.840 -0.863 0.000 0.828 74 L CB 1.281 42.471 42.059 -1.448 0.000 1.227 74 L HN 1.025 nan 8.230 nan 0.000 0.415 75 H N 6.531 125.226 119.070 -0.625 0.000 2.459 75 H HA 0.461 5.017 4.556 0.000 0.000 0.332 75 H C -1.181 173.876 175.328 -0.453 0.000 1.094 75 H CA -0.538 55.235 56.048 -0.459 0.000 1.224 75 H CB 1.884 31.452 29.762 -0.324 0.000 1.449 75 H HN 0.617 nan 8.280 nan 0.000 0.484 76 I N 4.709 124.855 120.570 -0.708 0.000 2.362 76 I HA 0.103 4.273 4.170 0.000 0.000 0.289 76 I C 0.264 176.091 176.117 -0.483 0.000 0.994 76 I CA -0.614 60.394 61.300 -0.487 0.000 1.158 76 I CB 1.826 39.584 38.000 -0.404 0.000 1.315 76 I HN 0.465 nan 8.210 nan 0.000 0.451 77 T N 4.888 119.324 114.554 -0.197 0.000 2.856 77 T HA 0.391 4.742 4.350 0.000 0.000 0.292 77 T C 0.603 175.247 174.700 -0.094 0.000 0.980 77 T CA -0.041 62.013 62.100 -0.078 0.000 1.091 77 T CB 1.271 70.151 68.868 0.020 0.000 0.936 77 T HN 0.846 nan 8.240 nan 0.000 0.503 78 A N 2.058 124.831 122.820 -0.079 0.000 2.362 78 A HA 0.052 4.372 4.320 0.000 0.000 0.290 78 A C 0.828 178.367 177.584 -0.075 0.000 1.441 78 A CA 0.161 52.161 52.037 -0.063 0.000 0.743 78 A CB -1.974 17.002 19.000 -0.041 0.000 1.125 78 A HN 1.565 nan 8.150 nan 0.000 0.378 79 A N 0.552 123.312 122.820 -0.101 0.000 2.587 79 A HA 0.393 4.713 4.320 0.000 0.000 0.233 79 A C 0.621 178.170 177.584 -0.058 0.000 1.049 79 A CA 1.239 53.219 52.037 -0.095 0.000 0.754 79 A CB 0.090 19.022 19.000 -0.113 0.000 0.977 79 A HN 0.935 nan 8.150 nan 0.000 0.509 80 Q N 1.797 121.571 119.800 -0.042 0.000 2.433 80 Q HA 0.345 4.685 4.340 0.000 0.000 0.279 80 Q C -2.028 173.965 176.000 -0.011 0.000 1.105 80 Q CA -1.966 53.821 55.803 -0.026 0.000 0.815 80 Q CB 1.930 30.656 28.738 -0.021 0.000 1.403 80 Q HN 0.417 nan 8.270 nan 0.000 0.435 81 P HA -0.162 nan 4.420 nan 0.000 0.216 81 P C 1.073 178.382 177.300 0.015 0.000 1.150 81 P CA 1.490 64.589 63.100 -0.001 0.000 0.837 81 P CB 0.041 31.732 31.700 -0.014 0.000 0.786 82 G N -0.238 108.569 108.800 0.013 0.000 2.527 82 G HA2 -0.220 3.740 3.960 0.000 0.000 0.219 82 G HA3 -0.220 3.740 3.960 0.000 0.000 0.219 82 G C 0.944 175.875 174.900 0.051 0.000 1.117 82 G CA 0.589 45.704 45.100 0.025 0.000 0.759 82 G HN 0.205 nan 8.290 nan 0.000 0.556 83 D N 0.257 120.694 120.400 0.062 0.000 2.363 83 D HA 0.016 4.656 4.640 0.000 0.000 0.220 83 D C 1.099 177.521 176.300 0.205 0.000 0.994 83 D CA 0.366 54.442 54.000 0.127 0.000 0.890 83 D CB -0.134 40.701 40.800 0.058 0.000 0.906 83 D HN 0.075 nan 8.370 nan 0.000 0.530 84 T N 0.779 115.409 114.554 0.128 0.000 2.902 84 T HA 0.441 4.791 4.350 0.000 0.000 0.301 84 T C 0.667 175.450 174.700 0.138 0.000 1.012 84 T CA 0.476 62.658 62.100 0.136 0.000 1.151 84 T CB 1.033 69.947 68.868 0.077 0.000 0.946 84 T HN 0.279 nan 8.240 nan 0.000 0.542 85 G N 1.759 110.668 108.800 0.181 0.000 2.327 85 G HA2 0.363 4.324 3.960 0.000 0.000 0.291 85 G HA3 0.363 4.324 3.960 0.000 0.000 0.291 85 G C -2.182 172.787 174.900 0.115 0.000 1.290 85 G CA -1.051 44.091 45.100 0.070 0.000 0.857 85 G HN 0.706 nan 8.290 nan 0.000 0.520 86 L N 0.370 121.591 121.223 -0.003 0.000 2.282 86 L HA 0.773 5.113 4.340 0.000 0.000 0.288 86 L C -1.211 175.643 176.870 -0.028 0.000 1.033 86 L CA -1.045 53.846 54.840 0.085 0.000 0.807 86 L CB 0.694 42.796 42.059 0.071 0.000 1.209 86 L HN 0.469 nan 8.230 nan 0.000 0.423 87 Y N 5.951 126.369 120.300 0.198 0.000 2.385 87 Y HA 0.505 5.055 4.550 0.001 0.000 0.341 87 Y C -0.407 175.724 175.900 0.384 0.000 0.965 87 Y CA -0.373 57.911 58.100 0.307 0.000 1.180 87 Y CB 0.945 39.568 38.460 0.272 0.000 1.139 87 Y HN 0.410 nan 8.280 nan 0.000 0.502 88 L N 3.894 125.395 121.223 0.464 0.000 2.296 88 L HA 0.429 4.769 4.340 0.000 0.000 0.286 88 L C -0.320 176.705 176.870 0.259 0.000 1.023 88 L CA -0.616 54.443 54.840 0.364 0.000 0.812 88 L CB 1.258 43.533 42.059 0.360 0.000 1.223 88 L HN 0.666 nan 8.230 nan 0.000 0.421 89 c N 3.792 122.315 118.600 -0.128 0.000 2.452 89 c HA 0.829 5.400 4.570 0.000 0.000 0.379 89 c C 0.484 174.269 174.090 -0.508 0.000 1.275 89 c CA -0.441 55.498 56.329 -0.650 0.000 2.056 89 c CB -0.062 41.913 42.510 -0.891 0.000 2.506 89 c HN 0.882 nan 8.230 nan 0.000 0.560 90 A N 4.202 126.634 122.820 -0.647 0.000 2.414 90 A HA 0.870 5.190 4.320 0.000 0.000 0.306 90 A C -0.267 176.930 177.584 -0.644 0.000 1.054 90 A CA -0.084 51.455 52.037 -0.830 0.000 0.724 90 A CB 1.330 19.546 19.000 -1.307 0.000 1.267 90 A HN 1.428 nan 8.150 nan 0.000 0.418 91 G N -0.464 107.972 108.800 -0.607 0.000 2.542 91 G HA2 0.639 4.599 3.960 0.000 0.000 0.311 91 G HA3 0.639 4.599 3.960 0.000 0.000 0.311 91 G C 0.288 175.173 174.900 -0.025 0.000 1.298 91 G CA 0.286 45.047 45.100 -0.566 0.000 0.973 91 G HN 1.315 nan 8.290 nan 0.000 0.487 92 A N 0.851 123.788 122.820 0.196 0.000 1.919 92 A HA 0.772 5.092 4.320 0.000 0.000 0.211 92 A C 1.442 179.157 177.584 0.217 0.000 1.310 92 A CA 1.325 53.465 52.037 0.172 0.000 0.651 92 A CB -0.620 18.425 19.000 0.075 0.000 0.996 92 A HN 2.626 nan 8.150 nan 0.000 0.479 93 G N -1.014 107.903 108.800 0.194 0.000 2.721 93 G HA2 0.059 4.019 3.960 0.000 0.000 0.686 93 G HA3 0.059 4.019 3.960 0.000 0.000 0.686 93 G C 0.556 175.472 174.900 0.026 0.000 1.236 93 G CA 0.496 45.597 45.100 0.001 0.000 0.786 93 G HN 1.548 nan 8.290 nan 0.000 0.616 94 S N -0.557 115.147 115.700 0.006 0.000 2.447 94 S HA 0.161 4.631 4.470 0.000 0.000 0.233 94 S C 2.103 176.710 174.600 0.011 0.000 1.006 94 S CA 2.370 60.579 58.200 0.016 0.000 0.957 94 S CB -0.100 63.107 63.200 0.010 0.000 0.773 94 S HN 2.108 nan 8.310 nan 0.000 0.507 95 Q N 1.287 121.089 119.800 0.003 0.000 2.530 95 Q HA 0.530 4.870 4.340 0.000 0.000 0.198 95 Q C 1.632 177.639 176.000 0.010 0.000 0.956 95 Q CA 0.595 56.401 55.803 0.004 0.000 0.870 95 Q CB -0.993 27.743 28.738 -0.003 0.000 1.050 95 Q HN 0.736 nan 8.270 nan 0.000 0.604 96 G N 1.244 110.049 108.800 0.010 0.000 4.373 96 G HA2 0.494 4.454 3.960 0.000 0.000 0.337 96 G HA3 0.494 4.454 3.960 0.000 0.000 0.337 96 G C -0.720 174.195 174.900 0.026 0.000 1.442 96 G CA 0.240 45.349 45.100 0.015 0.000 1.150 96 G HN 0.531 nan 8.290 nan 0.000 0.517 97 N N -1.098 117.621 118.700 0.031 0.000 5.666 97 N HA -0.171 4.569 4.740 0.000 0.000 0.384 97 N C -0.439 175.095 175.510 0.040 0.000 1.377 97 N CA -0.102 52.969 53.050 0.036 0.000 2.414 97 N CB -0.319 38.190 38.487 0.038 0.000 0.602 97 N HN 0.352 nan 8.380 nan 0.000 0.643 98 L N 1.493 122.729 121.223 0.023 0.000 2.313 98 L HA 0.448 4.788 4.340 0.000 0.000 0.282 98 L C 0.519 177.383 176.870 -0.010 0.000 1.092 98 L CA -0.621 54.191 54.840 -0.045 0.000 0.831 98 L CB -0.019 41.974 42.059 -0.110 0.000 1.159 98 L HN 0.561 nan 8.230 nan 0.000 0.442 99 I N 0.219 120.762 120.570 -0.044 0.000 2.412 99 I HA 0.512 4.682 4.170 0.000 0.000 0.296 99 I C -0.848 175.169 176.117 -0.167 0.000 0.987 99 I CA -0.129 61.173 61.300 0.004 0.000 1.180 99 I CB 1.266 39.313 38.000 0.078 0.000 1.340 99 I HN 0.153 nan 8.210 nan 0.000 0.455 100 F N 3.931 123.831 119.950 -0.084 0.000 2.422 100 F HA 0.741 5.268 4.527 -0.000 0.000 0.333 100 F C 1.245 176.990 175.800 -0.091 0.000 1.095 100 F CA 0.016 57.946 58.000 -0.117 0.000 1.038 100 F CB 1.818 40.747 39.000 -0.119 0.000 1.156 100 F HN 0.763 nan 8.300 nan 0.000 0.483 101 G N 1.805 110.640 108.800 0.059 0.000 2.611 101 G HA2 0.170 4.130 3.960 0.000 0.000 0.273 101 G HA3 0.170 4.130 3.960 0.000 0.000 0.273 101 G C 0.453 175.417 174.900 0.107 0.000 1.305 101 G CA -0.495 44.635 45.100 0.049 0.000 1.010 101 G HN 0.713 nan 8.290 nan 0.000 0.509 102 K N -0.397 120.056 120.400 0.089 0.000 2.361 102 K HA 0.286 4.606 4.320 0.000 0.000 0.196 102 K C 0.990 177.657 176.600 0.111 0.000 1.039 102 K CA 0.706 57.046 56.287 0.089 0.000 1.001 102 K CB 0.212 32.760 32.500 0.080 0.000 0.795 102 K HN 0.953 nan 8.250 nan 0.000 0.495 103 G N 1.128 110.014 108.800 0.145 0.000 2.788 103 G HA2 -0.169 3.791 3.960 0.000 0.000 0.686 103 G HA3 -0.169 3.791 3.960 0.000 0.000 0.686 103 G C -0.647 174.381 174.900 0.213 0.000 1.147 103 G CA -1.006 44.211 45.100 0.196 0.000 0.755 103 G HN -0.014 nan 8.290 nan 0.000 0.634 104 T N 2.198 116.920 114.554 0.280 0.000 2.744 104 T HA 0.458 4.808 4.350 0.000 0.000 0.291 104 T C 0.677 175.543 174.700 0.277 0.000 0.957 104 T CA -0.212 62.037 62.100 0.249 0.000 1.002 104 T CB 1.197 70.201 68.868 0.228 0.000 0.919 104 T HN 0.677 nan 8.240 nan 0.000 0.468 105 K N 4.171 124.715 120.400 0.240 0.000 2.273 105 K HA 0.349 4.669 4.320 0.000 0.000 0.287 105 K C -0.696 176.046 176.600 0.236 0.000 1.089 105 K CA -0.693 55.736 56.287 0.236 0.000 0.909 105 K CB 0.166 32.785 32.500 0.199 0.000 1.123 105 K HN 0.336 nan 8.250 nan 0.000 0.473 106 L N 3.674 125.052 121.223 0.257 0.000 2.264 106 L HA 0.324 4.665 4.340 0.000 0.000 0.289 106 L C -0.829 176.137 176.870 0.161 0.000 1.044 106 L CA 0.329 55.279 54.840 0.182 0.000 0.807 106 L CB 1.630 43.763 42.059 0.123 0.000 1.192 106 L HN 0.557 nan 8.230 nan 0.000 0.425 107 S N 4.512 120.288 115.700 0.125 0.000 2.566 107 S HA 0.648 5.118 4.470 0.000 0.000 0.324 107 S C -0.950 173.688 174.600 0.064 0.000 1.081 107 S CA -0.594 57.664 58.200 0.097 0.000 1.105 107 S CB 0.684 63.945 63.200 0.100 0.000 0.981 107 S HN 0.437 nan 8.310 nan 0.000 0.464 108 V N 6.964 126.905 119.914 0.045 0.000 2.370 108 V HA 0.461 4.581 4.120 0.000 0.000 0.279 108 V C -0.163 175.938 176.094 0.012 0.000 1.029 108 V CA -0.873 61.437 62.300 0.017 0.000 0.870 108 V CB 1.341 33.164 31.823 -0.000 0.000 0.984 108 V HN 0.676 nan 8.190 nan 0.000 0.451 109 K N 5.770 126.176 120.400 0.009 0.000 2.201 109 K HA 0.452 4.772 4.320 0.000 0.000 0.278 109 K C -2.727 173.860 176.600 -0.021 0.000 1.027 109 K CA -2.190 54.098 56.287 0.001 0.000 0.909 109 K CB 1.439 33.948 32.500 0.015 0.000 1.062 109 K HN 0.302 nan 8.250 nan 0.000 0.465 110 P HA 0.075 nan 4.420 nan 0.000 0.271 110 P C -0.456 176.804 177.300 -0.068 0.000 1.218 110 P CA -0.317 62.747 63.100 -0.060 0.000 0.780 110 P CB 0.425 32.073 31.700 -0.087 0.000 0.901 111 N N 1.989 120.649 118.700 -0.066 0.000 2.513 111 N HA 0.143 4.884 4.740 0.000 0.000 0.268 111 N C -0.320 175.129 175.510 -0.102 0.000 1.180 111 N CA 0.238 53.249 53.050 -0.066 0.000 0.948 111 N CB 0.074 38.529 38.487 -0.054 0.000 1.083 111 N HN 0.256 nan 8.380 nan 0.000 0.455 112 I N 2.367 122.873 120.570 -0.107 0.000 2.354 112 I HA 0.125 4.296 4.170 0.000 0.000 0.286 112 I C 1.596 177.644 176.117 -0.114 0.000 1.007 112 I CA -0.271 60.936 61.300 -0.155 0.000 1.167 112 I CB 0.619 38.514 38.000 -0.174 0.000 1.320 112 I HN 0.574 nan 8.210 nan 0.000 0.458 113 Q N 5.861 125.588 119.800 -0.123 0.000 2.016 113 Q HA -0.046 4.294 4.340 0.000 0.000 0.200 113 Q C 0.689 176.667 176.000 -0.038 0.000 0.978 113 Q CA 1.436 57.199 55.803 -0.067 0.000 0.833 113 Q CB -0.204 28.504 28.738 -0.051 0.000 0.895 113 Q HN 0.698 nan 8.270 nan 0.000 0.427 114 N N 1.276 119.956 118.700 -0.033 0.000 2.918 114 N HA 0.284 5.024 4.740 0.000 0.000 0.270 114 N C -2.862 172.658 175.510 0.015 0.000 1.536 114 N CA -1.103 51.956 53.050 0.015 0.000 0.877 114 N CB 1.511 40.038 38.487 0.067 0.000 1.190 114 N HN 0.353 nan 8.380 nan 0.000 0.492 115 P HA 0.098 nan 4.420 nan 0.000 0.266 115 P C -0.259 177.063 177.300 0.036 0.000 1.195 115 P CA 0.303 63.401 63.100 -0.004 0.000 0.768 115 P CB 0.968 32.673 31.700 0.008 0.000 0.838 116 D N 1.941 122.373 120.400 0.053 0.000 2.968 116 D HA 0.196 4.836 4.640 0.000 0.000 0.301 116 D C -2.577 173.786 176.300 0.104 0.000 1.226 116 D CA -1.934 52.114 54.000 0.079 0.000 0.746 116 D CB 0.210 41.066 40.800 0.093 0.000 1.278 116 D HN 0.103 nan 8.370 nan 0.000 0.544 117 P HA 0.377 nan 4.420 nan 0.000 0.264 117 P C -0.761 176.612 177.300 0.121 0.000 1.193 117 P CA -0.047 63.146 63.100 0.156 0.000 0.763 117 P CB 1.284 33.124 31.700 0.233 0.000 0.810 118 A N 2.744 125.592 122.820 0.047 0.000 2.610 118 A HA 0.618 4.938 4.320 0.000 0.000 0.291 118 A C -1.506 175.839 177.584 -0.399 0.000 1.086 118 A CA -0.560 51.314 52.037 -0.272 0.000 0.677 118 A CB 1.444 20.216 19.000 -0.380 0.000 1.278 118 A HN 0.244 nan 8.150 nan 0.000 0.414 119 V N 1.646 121.091 119.914 -0.781 0.000 2.443 119 V HA 0.502 4.622 4.120 0.000 0.000 0.293 119 V C -1.384 174.391 176.094 -0.531 0.000 1.021 119 V CA -0.349 61.630 62.300 -0.535 0.000 0.848 119 V CB 0.767 32.229 31.823 -0.601 0.000 0.998 119 V HN 0.742 nan 8.190 nan 0.000 0.424 120 Y N 2.170 122.482 120.300 0.020 0.000 2.496 120 Y HA 0.616 5.167 4.550 0.000 0.000 0.331 120 Y C 0.343 176.299 175.900 0.093 0.000 1.140 120 Y CA -0.819 57.302 58.100 0.034 0.000 1.166 120 Y CB 1.425 39.919 38.460 0.057 0.000 1.249 120 Y HN 0.560 nan 8.280 nan 0.000 0.479 121 Q N 1.516 121.467 119.800 0.252 0.000 2.293 121 Q HA 0.621 4.961 4.340 0.000 0.000 0.261 121 Q C -2.057 174.046 176.000 0.172 0.000 0.960 121 Q CA -0.816 55.106 55.803 0.199 0.000 0.882 121 Q CB 0.965 29.789 28.738 0.144 0.000 1.275 121 Q HN 0.589 nan 8.270 nan 0.000 0.445 122 L N 3.114 124.435 121.223 0.163 0.000 2.341 122 L HA 0.539 4.879 4.340 0.000 0.000 0.278 122 L C -0.233 176.693 176.870 0.094 0.000 1.005 122 L CA -0.426 54.482 54.840 0.114 0.000 0.818 122 L CB 1.620 43.744 42.059 0.109 0.000 1.259 122 L HN 0.548 nan 8.230 nan 0.000 0.418 123 R N 1.360 121.899 120.500 0.065 0.000 2.486 123 R HA 0.217 4.557 4.340 0.000 0.000 0.286 123 R C -0.782 175.537 176.300 0.032 0.000 0.999 123 R CA -0.699 55.433 56.100 0.053 0.000 0.993 123 R CB 1.265 31.591 30.300 0.044 0.000 1.084 123 R HN 0.644 nan 8.270 nan 0.000 0.487 124 D N 1.319 121.734 120.400 0.025 0.000 2.488 124 D HA -0.060 4.581 4.640 0.000 0.000 0.238 124 D C 0.798 177.099 176.300 0.002 0.000 1.138 124 D CA 0.632 54.635 54.000 0.005 0.000 0.873 124 D CB 1.212 42.012 40.800 0.001 0.000 1.183 124 D HN 0.443 nan 8.370 nan 0.000 0.458 125 S N 3.066 118.762 115.700 -0.006 0.000 2.359 125 S HA -0.156 4.315 4.470 0.000 0.000 0.223 125 S C 0.684 175.281 174.600 -0.005 0.000 1.039 125 S CA 1.023 59.219 58.200 -0.006 0.000 1.042 125 S CB -0.027 63.165 63.200 -0.013 0.000 0.915 125 S HN 0.455 nan 8.310 nan 0.000 0.439 126 K N 1.510 121.905 120.400 -0.008 0.000 2.527 126 K HA 0.050 4.370 4.320 0.000 0.000 0.278 126 K C 1.163 177.763 176.600 0.000 0.000 0.981 126 K CA 0.022 56.305 56.287 -0.006 0.000 1.009 126 K CB 0.351 32.845 32.500 -0.010 0.000 0.895 126 K HN 0.171 nan 8.250 nan 0.000 0.493 127 S N 1.036 116.737 115.700 0.002 0.000 2.512 127 S HA -0.134 4.336 4.470 0.000 0.000 0.253 127 S C 0.823 175.428 174.600 0.009 0.000 0.984 127 S CA 0.928 59.132 58.200 0.006 0.000 0.962 127 S CB -0.371 62.832 63.200 0.005 0.000 0.747 127 S HN 0.775 nan 8.310 nan 0.000 0.525 128 S N 1.191 116.895 115.700 0.007 0.000 2.569 128 S HA 0.267 4.737 4.470 0.000 0.000 0.274 128 S C 0.406 175.017 174.600 0.019 0.000 1.353 128 S CA 0.113 58.320 58.200 0.011 0.000 1.023 128 S CB 0.567 63.770 63.200 0.005 0.000 0.876 128 S HN 0.442 nan 8.310 nan 0.000 0.540 129 D N 1.029 121.445 120.400 0.026 0.000 2.538 129 D HA 0.294 4.934 4.640 0.000 0.000 0.234 129 D C 0.248 176.579 176.300 0.051 0.000 1.191 129 D CA -0.375 53.647 54.000 0.037 0.000 0.828 129 D CB -0.324 40.498 40.800 0.037 0.000 0.981 129 D HN 0.614 nan 8.370 nan 0.000 0.490 130 K N -0.453 119.975 120.400 0.046 0.000 2.095 130 K HA 0.750 5.070 4.320 0.000 0.000 0.252 130 K C -0.548 176.098 176.600 0.076 0.000 0.977 130 K CA -0.537 55.786 56.287 0.060 0.000 0.900 130 K CB 2.080 34.598 32.500 0.031 0.000 1.060 130 K HN 0.124 nan 8.250 nan 0.000 0.449 131 S N 0.108 115.878 115.700 0.117 0.000 2.550 131 S HA 0.469 4.939 4.470 0.000 0.000 0.270 131 S C -1.494 173.240 174.600 0.224 0.000 1.145 131 S CA -0.933 57.359 58.200 0.154 0.000 0.852 131 S CB 1.660 64.968 63.200 0.179 0.000 1.119 131 S HN 0.431 nan 8.310 nan 0.000 0.465 132 V N -0.736 119.314 119.914 0.226 0.000 2.960 132 V HA 0.865 4.985 4.120 0.000 0.000 0.315 132 V C -0.620 175.685 176.094 0.352 0.000 1.087 132 V CA -0.678 61.813 62.300 0.318 0.000 0.982 132 V CB 1.269 33.226 31.823 0.222 0.000 1.039 132 V HN 0.915 nan 8.190 nan 0.000 0.437 133 c N 3.549 122.417 118.600 0.448 0.000 2.351 133 c HA 0.765 5.335 4.570 0.000 0.000 0.326 133 c C -0.270 174.140 174.090 0.534 0.000 1.272 133 c CA -0.416 56.180 56.329 0.445 0.000 1.650 133 c CB 0.565 43.346 42.510 0.452 0.000 2.257 133 c HN 0.931 nan 8.230 nan 0.000 0.505 134 L N 4.404 125.894 121.223 0.446 0.000 2.318 134 L HA 0.555 4.895 4.340 0.000 0.000 0.277 134 L C -0.760 176.299 176.870 0.315 0.000 1.008 134 L CA -0.141 54.943 54.840 0.407 0.000 0.846 134 L CB 0.225 42.483 42.059 0.331 0.000 1.220 134 L HN 0.617 nan 8.230 nan 0.000 0.423 135 F N 4.833 124.745 119.950 -0.063 0.000 2.444 135 F HA 0.619 5.146 4.527 0.000 0.000 0.360 135 F C 0.106 175.937 175.800 0.051 0.000 1.106 135 F CA 0.028 57.771 58.000 -0.429 0.000 1.170 135 F CB 0.622 38.762 39.000 -1.433 0.000 1.113 135 F HN 0.600 nan 8.300 nan 0.000 0.521 136 T N 3.834 118.374 114.554 -0.023 0.000 2.864 136 T HA 0.382 4.732 4.350 0.000 0.000 0.299 136 T C -0.740 173.865 174.700 -0.158 0.000 1.166 136 T CA -0.301 61.735 62.100 -0.105 0.000 1.007 136 T CB 1.069 69.991 68.868 0.089 0.000 1.219 136 T HN 0.554 nan 8.240 nan 0.000 0.506 137 D N -0.076 120.142 120.400 -0.304 0.000 3.079 137 D HA -0.136 4.504 4.640 0.000 0.000 0.214 137 D C -0.036 176.140 176.300 -0.206 0.000 1.145 137 D CA 1.447 55.330 54.000 -0.194 0.000 0.958 137 D CB -2.158 38.675 40.800 0.055 0.000 1.117 137 D HN 0.508 nan 8.370 nan 0.000 0.416 138 F N 0.970 120.733 119.950 -0.312 0.000 2.406 138 F HA 0.466 4.993 4.527 0.000 0.000 0.327 138 F C 1.057 176.755 175.800 -0.170 0.000 1.153 138 F CA -1.331 56.522 58.000 -0.245 0.000 1.218 138 F CB 0.459 39.224 39.000 -0.391 0.000 1.215 138 F HN -0.190 nan 8.300 nan 0.000 0.570 139 D N -0.066 120.390 120.400 0.094 0.000 2.383 139 D HA 0.135 4.775 4.640 0.000 0.000 0.248 139 D C 0.528 176.887 176.300 0.098 0.000 1.170 139 D CA -0.780 53.229 54.000 0.014 0.000 0.977 139 D CB 1.088 41.898 40.800 0.015 0.000 1.120 139 D HN 0.515 nan 8.370 nan 0.000 0.481 140 S N -0.450 115.268 115.700 0.029 0.000 2.595 140 S HA -0.125 4.345 4.470 0.000 0.000 0.235 140 S C 1.443 176.098 174.600 0.091 0.000 0.974 140 S CA 0.429 58.665 58.200 0.061 0.000 0.942 140 S CB -0.289 62.912 63.200 0.002 0.000 0.766 140 S HN 0.510 nan 8.310 nan 0.000 0.536 141 Q N 1.065 120.917 119.800 0.086 0.000 2.369 141 Q HA 0.045 4.385 4.340 0.000 0.000 0.206 141 Q C 0.180 176.233 176.000 0.089 0.000 0.963 141 Q CA 0.750 56.599 55.803 0.076 0.000 0.894 141 Q CB 0.069 28.844 28.738 0.062 0.000 0.965 141 Q HN 0.276 nan 8.270 nan 0.000 0.475 142 T N 1.112 115.745 114.554 0.131 0.000 2.817 142 T HA 0.311 4.661 4.350 0.000 0.000 0.293 142 T C -0.557 174.174 174.700 0.052 0.000 0.964 142 T CA -0.442 61.703 62.100 0.076 0.000 1.085 142 T CB 0.679 69.561 68.868 0.023 0.000 0.921 142 T HN 0.206 nan 8.240 nan 0.000 0.502 143 N N 0.997 119.709 118.700 0.020 0.000 2.417 143 N HA 0.562 5.303 4.740 0.000 0.000 0.300 143 N C -1.105 174.412 175.510 0.010 0.000 1.102 143 N CA -0.714 52.355 53.050 0.032 0.000 0.886 143 N CB 1.620 40.131 38.487 0.040 0.000 1.203 143 N HN 0.263 nan 8.380 nan 0.000 0.496 144 V N 1.573 121.515 119.914 0.047 0.000 2.394 144 V HA 0.361 4.481 4.120 0.000 0.000 0.282 144 V C -0.125 176.023 176.094 0.090 0.000 1.031 144 V CA -0.513 61.844 62.300 0.095 0.000 0.881 144 V CB 1.235 33.163 31.823 0.176 0.000 0.982 144 V HN 0.696 nan 8.190 nan 0.000 0.451 145 S N 4.132 119.880 115.700 0.080 0.000 2.616 145 S HA 0.410 4.880 4.470 0.000 0.000 0.277 145 S C -0.049 174.576 174.600 0.041 0.000 1.234 145 S CA -0.742 57.485 58.200 0.045 0.000 1.028 145 S CB 1.206 64.418 63.200 0.021 0.000 0.988 145 S HN 0.856 nan 8.310 nan 0.000 0.522 146 Q N 0.578 120.385 119.800 0.011 0.000 2.471 146 Q HA 0.407 4.747 4.340 0.000 0.000 0.223 146 Q C 0.069 176.036 176.000 -0.055 0.000 1.045 146 Q CA -0.557 55.237 55.803 -0.016 0.000 0.956 146 Q CB 0.293 29.019 28.738 -0.020 0.000 1.249 146 Q HN 0.435 nan 8.270 nan 0.000 0.549 147 S N -0.338 115.300 115.700 -0.105 0.000 2.560 147 S HA 0.024 4.495 4.470 0.000 0.000 0.284 147 S C -0.014 174.513 174.600 -0.121 0.000 1.327 147 S CA -0.229 57.880 58.200 -0.151 0.000 1.055 147 S CB 0.226 63.273 63.200 -0.255 0.000 0.868 147 S HN 0.582 nan 8.310 nan 0.000 0.506 148 K N 2.549 122.883 120.400 -0.111 0.000 2.832 148 K HA 0.218 4.538 4.320 0.000 0.000 0.211 148 K C -0.916 175.620 176.600 -0.107 0.000 1.112 148 K CA -0.135 56.097 56.287 -0.091 0.000 1.108 148 K CB 0.260 32.721 32.500 -0.065 0.000 0.899 148 K HN 0.534 nan 8.250 nan 0.000 0.464 149 D N -0.775 119.533 120.400 -0.153 0.000 2.804 149 D HA 0.057 4.697 4.640 0.000 0.000 0.209 149 D C 0.468 176.611 176.300 -0.261 0.000 1.314 149 D CA -0.255 53.641 54.000 -0.173 0.000 0.894 149 D CB 1.543 42.248 40.800 -0.157 0.000 1.615 149 D HN -0.039 nan 8.370 nan 0.000 0.571 150 S N 2.564 118.132 115.700 -0.220 0.000 2.407 150 S HA -0.193 4.277 4.470 0.000 0.000 0.235 150 S C 0.715 175.064 174.600 -0.419 0.000 1.036 150 S CA 1.340 59.391 58.200 -0.248 0.000 1.013 150 S CB -0.059 63.058 63.200 -0.139 0.000 0.820 150 S HN 0.558 nan 8.310 nan 0.000 0.476 151 D N 0.300 120.461 120.400 -0.399 0.000 2.427 151 D HA 0.294 4.935 4.640 0.000 0.000 0.224 151 D C -0.847 175.053 176.300 -0.666 0.000 1.157 151 D CA 0.049 53.773 54.000 -0.460 0.000 0.828 151 D CB 0.574 41.249 40.800 -0.209 0.000 0.974 151 D HN 0.134 nan 8.370 nan 0.000 0.498 152 V N 1.403 120.829 119.914 -0.812 0.000 2.444 152 V HA 0.338 4.458 4.120 0.000 0.000 0.294 152 V C -0.929 174.533 176.094 -1.053 0.000 1.022 152 V CA -0.942 60.864 62.300 -0.823 0.000 0.850 152 V CB 0.881 32.431 31.823 -0.455 0.000 0.992 152 V HN 0.015 nan 8.190 nan 0.000 0.426 153 Y N 4.981 124.756 120.300 -0.875 0.000 2.341 153 Y HA 0.733 5.283 4.550 0.001 0.000 0.337 153 Y C 0.149 175.535 175.900 -0.858 0.000 1.014 153 Y CA -0.864 56.620 58.100 -1.026 0.000 1.111 153 Y CB 1.510 38.900 38.460 -1.784 0.000 1.194 153 Y HN 0.433 nan 8.280 nan 0.000 0.462 154 I N 3.121 123.489 120.570 -0.337 0.000 2.499 154 I HA 0.338 4.508 4.170 0.000 0.000 0.288 154 I C -0.337 175.805 176.117 0.041 0.000 1.048 154 I CA -0.876 60.359 61.300 -0.107 0.000 1.062 154 I CB 2.263 40.205 38.000 -0.097 0.000 1.238 154 I HN 0.611 nan 8.210 nan 0.000 0.426 155 T N 0.033 114.701 114.554 0.191 0.000 2.934 155 T HA 0.341 4.691 4.350 0.000 0.000 0.283 155 T C -0.162 174.666 174.700 0.214 0.000 1.005 155 T CA -0.683 61.547 62.100 0.217 0.000 1.041 155 T CB 2.141 71.192 68.868 0.305 0.000 1.042 155 T HN 0.445 nan 8.240 nan 0.000 0.505 156 D N 0.446 120.947 120.400 0.168 0.000 2.369 156 D HA 0.147 4.787 4.640 0.000 0.000 0.241 156 D C 0.352 176.768 176.300 0.194 0.000 1.271 156 D CA -0.438 53.658 54.000 0.159 0.000 0.942 156 D CB 0.672 41.538 40.800 0.109 0.000 1.129 156 D HN 0.768 nan 8.370 nan 0.000 0.476 157 K N -0.466 120.052 120.400 0.198 0.000 2.237 157 K HA 0.373 4.693 4.320 0.000 0.000 0.270 157 K C -0.928 175.747 176.600 0.126 0.000 1.015 157 K CA -0.648 55.773 56.287 0.225 0.000 0.949 157 K CB 0.953 33.651 32.500 0.330 0.000 0.976 157 K HN 0.251 nan 8.250 nan 0.000 0.472 158 C N 2.633 121.978 119.300 0.076 0.000 2.686 158 C HA 0.424 4.884 4.460 0.000 0.000 0.318 158 C C -1.017 173.952 174.990 -0.035 0.000 1.160 158 C CA -0.582 58.456 59.018 0.032 0.000 1.396 158 C CB 1.486 29.256 27.740 0.052 0.000 1.924 158 C HN 0.684 nan 8.230 nan 0.000 0.471 159 V N 6.598 126.483 119.914 -0.048 0.000 2.394 159 V HA 0.493 4.613 4.120 0.000 0.000 0.282 159 V C -0.014 176.042 176.094 -0.063 0.000 1.031 159 V CA -0.371 61.872 62.300 -0.094 0.000 0.881 159 V CB 1.063 32.826 31.823 -0.101 0.000 0.982 159 V HN 0.740 nan 8.190 nan 0.000 0.451 160 L N 1.905 123.088 121.223 -0.067 0.000 2.334 160 L HA 0.892 5.233 4.340 0.000 0.000 0.270 160 L C -0.477 176.372 176.870 -0.036 0.000 1.018 160 L CA -0.295 54.527 54.840 -0.030 0.000 0.811 160 L CB 1.231 43.290 42.059 -0.000 0.000 1.271 160 L HN 0.456 nan 8.230 nan 0.000 0.443 161 D N 2.418 122.813 120.400 -0.009 0.000 2.505 161 D HA 0.401 5.041 4.640 0.000 0.000 0.250 161 D C -1.042 175.281 176.300 0.039 0.000 1.164 161 D CA -0.235 53.762 54.000 -0.004 0.000 0.870 161 D CB 1.260 42.049 40.800 -0.017 0.000 1.160 161 D HN 0.697 nan 8.370 nan 0.000 0.549 162 M N 4.394 124.052 119.600 0.097 0.000 2.923 162 M HA 0.260 4.740 4.480 0.000 0.000 0.311 162 M C 1.601 177.951 176.300 0.083 0.000 1.376 162 M CA -0.386 54.977 55.300 0.105 0.000 1.468 162 M CB 0.816 33.516 32.600 0.167 0.000 1.151 162 M HN 0.145 nan 8.290 nan 0.000 0.517 163 R N 0.096 120.622 120.500 0.044 0.000 2.096 163 R HA -0.123 4.217 4.340 0.000 0.000 0.235 163 R C 2.362 178.680 176.300 0.030 0.000 1.127 163 R CA 1.735 57.854 56.100 0.031 0.000 0.968 163 R CB -0.389 29.920 30.300 0.016 0.000 0.861 163 R HN 0.652 nan 8.270 nan 0.000 0.440 164 S N 0.708 116.423 115.700 0.024 0.000 2.407 164 S HA -0.166 4.304 4.470 0.000 0.000 0.235 164 S C 1.644 176.257 174.600 0.023 0.000 1.036 164 S CA 1.348 59.558 58.200 0.017 0.000 1.013 164 S CB -0.006 63.198 63.200 0.007 0.000 0.820 164 S HN 0.291 nan 8.310 nan 0.000 0.476 165 M N 0.731 120.358 119.600 0.044 0.000 2.484 165 M HA 0.205 4.685 4.480 0.000 0.000 0.307 165 M C -0.635 175.728 176.300 0.106 0.000 1.149 165 M CA -0.049 55.283 55.300 0.053 0.000 0.972 165 M CB 0.368 32.983 32.600 0.024 0.000 1.400 165 M HN 0.063 nan 8.290 nan 0.000 0.508 166 D N 1.807 122.258 120.400 0.085 0.000 2.720 166 D HA -0.231 4.409 4.640 0.000 0.000 0.229 166 D C -0.873 175.510 176.300 0.138 0.000 1.198 166 D CA 1.256 55.303 54.000 0.077 0.000 0.639 166 D CB -1.131 39.699 40.800 0.049 0.000 1.003 166 D HN 0.339 nan 8.370 nan 0.000 0.411 167 F N 0.268 120.200 119.950 -0.030 0.000 2.557 167 F HA 0.368 4.895 4.527 0.000 0.000 0.316 167 F C -0.568 175.205 175.800 -0.045 0.000 1.141 167 F CA -0.777 57.201 58.000 -0.037 0.000 0.922 167 F CB 1.292 40.270 39.000 -0.036 0.000 1.194 167 F HN -0.320 nan 8.300 nan 0.000 0.443 168 K N 3.743 123.746 120.400 -0.661 0.000 2.267 168 K HA 0.787 5.107 4.320 0.000 0.000 0.246 168 K C -1.213 174.908 176.600 -0.800 0.000 0.954 168 K CA -0.965 55.016 56.287 -0.510 0.000 0.824 168 K CB 2.233 34.537 32.500 -0.327 0.000 1.167 168 K HN 0.670 nan 8.250 nan 0.000 0.431 169 S N 0.878 116.316 115.700 -0.437 0.000 2.537 169 S HA 0.392 4.862 4.470 0.000 0.000 0.270 169 S C -0.935 173.456 174.600 -0.349 0.000 1.142 169 S CA -1.173 56.786 58.200 -0.401 0.000 0.870 169 S CB 1.226 64.303 63.200 -0.204 0.000 1.112 169 S HN 0.464 nan 8.310 nan 0.000 0.466 170 N N 1.473 119.843 118.700 -0.550 0.000 2.515 170 N HA 0.732 5.473 4.740 0.000 0.000 0.279 170 N C -0.264 174.844 175.510 -0.670 0.000 1.164 170 N CA -0.076 52.554 53.050 -0.700 0.000 0.982 170 N CB 1.631 39.292 38.487 -1.377 0.000 1.170 170 N HN 0.971 nan 8.380 nan 0.000 0.474 171 S N -1.141 114.372 115.700 -0.312 0.000 2.611 171 S HA 0.843 5.313 4.470 0.000 0.000 0.268 171 S C -1.628 173.089 174.600 0.196 0.000 1.156 171 S CA -0.980 57.191 58.200 -0.048 0.000 0.817 171 S CB 1.540 64.747 63.200 0.013 0.000 1.122 171 S HN 0.695 nan 8.310 nan 0.000 0.466 172 A N 0.605 123.605 122.820 0.300 0.000 2.549 172 A HA 0.800 5.120 4.320 0.000 0.000 0.297 172 A C -1.278 176.616 177.584 0.517 0.000 1.061 172 A CA -0.763 51.512 52.037 0.396 0.000 0.690 172 A CB 1.658 20.937 19.000 0.464 0.000 1.287 172 A HN 1.321 nan 8.150 nan 0.000 0.402 173 V N 0.739 120.968 119.914 0.525 0.000 2.513 173 V HA 0.817 4.937 4.120 0.000 0.000 0.299 173 V C 0.370 176.816 176.094 0.587 0.000 1.035 173 V CA -0.110 62.536 62.300 0.577 0.000 0.889 173 V CB 1.501 33.606 31.823 0.470 0.000 0.988 173 V HN 1.485 nan 8.190 nan 0.000 0.440 174 A N 4.466 127.606 122.820 0.533 0.000 2.371 174 A HA 0.964 5.284 4.320 0.000 0.000 0.311 174 A C -1.296 176.544 177.584 0.427 0.000 1.068 174 A CA -0.585 51.584 52.037 0.219 0.000 0.744 174 A CB 1.311 20.122 19.000 -0.316 0.000 1.239 174 A HN 1.286 nan 8.150 nan 0.000 0.435 175 W N 1.022 122.292 121.300 -0.051 0.000 3.075 175 W HA 0.831 5.492 4.660 0.000 0.000 0.334 175 W C -0.657 175.535 176.519 -0.546 0.000 1.243 175 W CA -0.502 56.709 57.345 -0.224 0.000 1.170 175 W CB 1.009 30.458 29.460 -0.018 0.000 1.452 175 W HN 0.982 nan 8.180 nan 0.000 0.572 176 S N -0.153 115.250 115.700 -0.494 0.000 2.636 176 S HA 0.349 4.819 4.470 0.000 0.000 0.268 176 S C -0.680 173.860 174.600 -0.100 0.000 1.159 176 S CA -0.211 57.699 58.200 -0.482 0.000 0.815 176 S CB 0.925 63.511 63.200 -1.024 0.000 1.130 176 S HN 0.786 nan 8.310 nan 0.000 0.471 177 N N 0.556 119.237 118.700 -0.032 0.000 2.159 177 N HA 0.218 4.958 4.740 0.000 0.000 0.217 177 N C -0.553 174.978 175.510 0.035 0.000 1.223 177 N CA -0.367 52.706 53.050 0.040 0.000 0.896 177 N CB -0.160 38.369 38.487 0.070 0.000 1.064 177 N HN 0.387 nan 8.380 nan 0.000 0.518 178 K N 0.801 121.201 120.400 0.000 0.000 2.550 178 K HA -0.032 4.288 4.320 0.000 0.000 0.280 178 K C 0.946 177.604 176.600 0.096 0.000 0.987 178 K CA 0.668 56.976 56.287 0.034 0.000 1.048 178 K CB 0.477 32.988 32.500 0.019 0.000 0.879 178 K HN 0.367 nan 8.250 nan 0.000 0.491 179 S N 0.817 116.560 115.700 0.072 0.000 2.461 179 S HA -0.143 4.327 4.470 0.000 0.000 0.228 179 S C 1.504 176.149 174.600 0.075 0.000 1.005 179 S CA 1.103 59.346 58.200 0.073 0.000 0.942 179 S CB -0.009 63.217 63.200 0.044 0.000 0.776 179 S HN 0.745 nan 8.310 nan 0.000 0.514 180 D N 0.796 121.239 120.400 0.071 0.000 2.265 180 D HA -0.077 4.563 4.640 0.000 0.000 0.208 180 D C 0.155 176.509 176.300 0.091 0.000 0.977 180 D CA 0.604 54.639 54.000 0.060 0.000 0.871 180 D CB -0.201 40.626 40.800 0.045 0.000 0.925 180 D HN 0.508 nan 8.370 nan 0.000 0.485 181 F N 0.139 120.073 119.950 -0.027 0.000 2.408 181 F HA 0.565 5.092 4.527 0.000 0.000 0.344 181 F C -0.421 175.374 175.800 -0.008 0.000 1.112 181 F CA -0.602 57.379 58.000 -0.032 0.000 1.096 181 F CB 1.055 40.033 39.000 -0.036 0.000 1.129 181 F HN -0.078 nan 8.300 nan 0.000 0.486 182 A N 4.462 126.878 122.820 -0.674 0.000 2.556 182 A HA 0.431 4.751 4.320 0.000 0.000 0.294 182 A C 0.119 177.312 177.584 -0.652 0.000 1.091 182 A CA -0.649 51.086 52.037 -0.503 0.000 0.704 182 A CB 0.681 19.547 19.000 -0.223 0.000 1.300 182 A HN 0.929 nan 8.150 nan 0.000 0.406 183 c N 0.510 118.906 118.600 -0.339 0.000 2.422 183 c HA 0.070 4.640 4.570 0.000 0.000 0.279 183 c C 3.045 177.158 174.090 0.038 0.000 1.305 183 c CA 1.473 57.720 56.329 -0.136 0.000 1.757 183 c CB -1.478 41.064 42.510 0.052 0.000 1.962 183 c HN 0.960 nan 8.230 nan 0.000 0.499 184 A N 2.363 125.160 122.820 -0.037 0.000 1.948 184 A HA -0.241 4.079 4.320 0.000 0.000 0.220 184 A C 1.774 179.263 177.584 -0.160 0.000 1.177 184 A CA 2.484 54.425 52.037 -0.160 0.000 0.636 184 A CB -0.605 18.229 19.000 -0.277 0.000 0.815 184 A HN 0.800 nan 8.150 nan 0.000 0.449 185 N N -1.356 117.231 118.700 -0.189 0.000 2.220 185 N HA 0.346 5.086 4.740 0.000 0.000 0.195 185 N C 1.293 176.699 175.510 -0.173 0.000 1.123 185 N CA 1.009 53.954 53.050 -0.175 0.000 0.874 185 N CB -0.365 38.016 38.487 -0.176 0.000 0.995 185 N HN 0.247 nan 8.380 nan 0.000 0.498 186 A N 0.587 123.250 122.820 -0.262 0.000 1.892 186 A HA -0.030 4.290 4.320 0.000 0.000 0.218 186 A C 0.932 178.290 177.584 -0.376 0.000 1.188 186 A CA 1.116 52.950 52.037 -0.338 0.000 0.631 186 A CB -0.939 17.784 19.000 -0.462 0.000 0.822 186 A HN 0.327 nan 8.150 nan 0.000 0.447 187 F N -0.023 119.886 119.950 -0.068 0.000 2.730 187 F HA 0.197 4.724 4.527 0.000 0.000 0.295 187 F C 1.403 177.124 175.800 -0.131 0.000 1.143 187 F CA -0.448 57.476 58.000 -0.126 0.000 1.367 187 F CB -0.210 38.601 39.000 -0.314 0.000 0.970 187 F HN 0.096 nan 8.300 nan 0.000 0.514 188 N N 0.700 119.398 118.700 -0.003 0.000 2.258 188 N HA -0.183 4.557 4.740 0.000 0.000 0.187 188 N C 1.371 176.866 175.510 -0.025 0.000 1.012 188 N CA 1.042 54.076 53.050 -0.027 0.000 0.870 188 N CB -0.212 38.243 38.487 -0.052 0.000 0.977 188 N HN 0.297 nan 8.380 nan 0.000 0.434 189 N N -0.266 118.421 118.700 -0.021 0.000 2.412 189 N HA 0.036 4.776 4.740 0.000 0.000 0.184 189 N C -0.223 175.286 175.510 -0.001 0.000 1.101 189 N CA 0.170 53.210 53.050 -0.016 0.000 0.881 189 N CB 0.246 38.718 38.487 -0.026 0.000 0.969 189 N HN 0.002 nan 8.380 nan 0.000 0.459 190 S N 0.809 116.517 115.700 0.013 0.000 2.562 190 S HA 0.372 4.842 4.470 0.000 0.000 0.275 190 S C 0.575 175.159 174.600 -0.027 0.000 1.281 190 S CA -0.522 57.680 58.200 0.004 0.000 1.045 190 S CB 1.324 64.529 63.200 0.010 0.000 0.962 190 S HN 0.067 nan 8.310 nan 0.000 0.503 191 I N 4.688 125.248 120.570 -0.017 0.000 2.347 191 I HA 0.225 4.395 4.170 0.000 0.000 0.294 191 I C 0.295 176.397 176.117 -0.025 0.000 1.090 191 I CA 0.050 61.340 61.300 -0.016 0.000 1.314 191 I CB -0.311 37.691 38.000 0.003 0.000 1.423 191 I HN 0.511 nan 8.210 nan 0.000 0.503 192 I N 5.355 125.897 120.570 -0.047 0.000 2.750 192 I HA 0.674 4.844 4.170 0.000 0.000 0.308 192 I C -2.616 173.518 176.117 0.028 0.000 1.016 192 I CA -2.838 58.434 61.300 -0.046 0.000 1.098 192 I CB 1.578 39.409 38.000 -0.282 0.000 1.279 192 I HN 0.156 nan 8.210 nan 0.000 0.454 193 P HA 0.085 nan 4.420 nan 0.000 0.266 193 P C -0.223 177.128 177.300 0.085 0.000 1.195 193 P CA 0.125 63.280 63.100 0.091 0.000 0.768 193 P CB 0.552 32.327 31.700 0.125 0.000 0.838 194 E N 1.752 121.995 120.200 0.072 0.000 2.130 194 E HA -0.222 4.128 4.350 0.000 0.000 0.196 194 E C 0.914 177.572 176.600 0.097 0.000 0.998 194 E CA 1.802 58.244 56.400 0.070 0.000 0.806 194 E CB -0.827 28.904 29.700 0.052 0.000 0.738 194 E HN 0.576 nan 8.360 nan 0.000 0.459 195 D N 0.139 120.599 120.400 0.100 0.000 2.370 195 D HA -0.006 4.634 4.640 0.000 0.000 0.230 195 D C -0.388 176.002 176.300 0.149 0.000 1.143 195 D CA -0.187 53.883 54.000 0.117 0.000 0.834 195 D CB -0.693 40.160 40.800 0.088 0.000 0.944 195 D HN -0.186 nan 8.370 nan 0.000 0.504 196 T N 1.536 116.181 114.554 0.153 0.000 2.871 196 T HA -0.029 4.321 4.350 0.000 0.000 0.296 196 T C -0.163 174.610 174.700 0.122 0.000 0.998 196 T CA -0.263 61.895 62.100 0.096 0.000 1.162 196 T CB -0.074 68.786 68.868 -0.013 0.000 0.947 196 T HN 0.126 nan 8.240 nan 0.000 0.536 197 F N 5.041 124.919 119.950 -0.119 0.000 2.506 197 F HA 0.405 4.932 4.527 0.000 0.000 0.371 197 F C -0.829 174.819 175.800 -0.254 0.000 1.078 197 F CA -1.741 56.206 58.000 -0.088 0.000 1.195 197 F CB -0.303 38.654 39.000 -0.072 0.000 1.099 197 F HN 0.435 nan 8.300 nan 0.000 0.548 198 F N 7.364 127.064 119.950 -0.417 0.000 2.366 198 F HA 0.393 4.920 4.527 0.000 0.000 0.366 198 F C -1.942 173.438 175.800 -0.699 0.000 1.096 198 F CA -2.086 55.595 58.000 -0.531 0.000 1.060 198 F CB 0.542 39.394 39.000 -0.246 0.000 1.282 198 F HN 0.398 nan 8.300 nan 0.000 0.450 199 P HA 0.113 nan 4.420 nan 0.000 0.266 199 P C 0.059 177.296 177.300 -0.104 0.000 1.195 199 P CA 0.128 62.952 63.100 -0.461 0.000 0.768 199 P CB 0.679 32.226 31.700 -0.255 0.000 0.838 200 S N 0.000 115.697 115.700 -0.005 0.000 2.498 200 S HA 0.000 4.470 4.470 0.000 0.000 0.327 200 S CA 0.000 58.216 58.200 0.027 0.000 1.107 200 S CB 0.000 63.223 63.200 0.039 0.000 0.593 200 S HN 0.000 nan 8.310 nan 0.000 0.517