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 2xna_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 0.000 176.041 176.000 0.068 0.000 1.003 2 Q CA 0.000 55.821 55.803 0.031 0.000 1.022 2 Q CB 0.000 28.753 28.738 0.026 0.000 1.108 3 L N 2.738 124.015 121.223 0.089 0.000 2.422 3 L HA 0.605 4.945 4.340 0.000 0.000 0.264 3 L C -1.712 175.223 176.870 0.108 0.000 0.984 3 L CA -0.887 54.004 54.840 0.085 0.000 0.819 3 L CB 1.979 44.072 42.059 0.057 0.000 1.330 3 L HN 0.481 nan 8.230 nan 0.000 0.410 4 L N 3.974 125.228 121.223 0.052 0.000 2.372 4 L HA 0.481 4.821 4.340 0.000 0.000 0.273 4 L C -0.730 176.118 176.870 -0.036 0.000 0.989 4 L CA -0.197 54.632 54.840 -0.018 0.000 0.841 4 L CB 1.533 43.517 42.059 -0.125 0.000 1.225 4 L HN 0.449 nan 8.230 nan 0.000 0.414 5 E N 4.294 124.473 120.200 -0.035 0.000 2.216 5 E HA 0.389 4.739 4.350 0.000 0.000 0.279 5 E C -0.925 175.648 176.600 -0.045 0.000 0.997 5 E CA -0.434 55.959 56.400 -0.013 0.000 0.817 5 E CB 1.828 31.546 29.700 0.028 0.000 1.096 5 E HN 0.521 nan 8.360 nan 0.000 0.393 6 Q N 1.025 120.825 119.800 0.001 0.000 2.337 6 Q HA 0.453 4.793 4.340 0.000 0.000 0.266 6 Q C -0.788 175.277 176.000 0.108 0.000 1.023 6 Q CA -0.685 55.141 55.803 0.038 0.000 0.829 6 Q CB 2.150 30.910 28.738 0.036 0.000 1.306 6 Q HN 0.594 nan 8.270 nan 0.000 0.449 7 S N 1.144 116.953 115.700 0.182 0.000 2.569 7 S HA 0.736 5.206 4.470 0.000 0.000 0.280 7 S C -2.844 171.875 174.600 0.198 0.000 1.111 7 S CA -1.566 56.748 58.200 0.189 0.000 0.887 7 S CB 2.033 65.361 63.200 0.213 0.000 1.095 7 S HN 0.290 nan 8.310 nan 0.000 0.476 8 P HA 0.347 nan 4.420 nan 0.000 0.274 8 P C 0.774 178.139 177.300 0.108 0.000 1.237 8 P CA -0.120 63.059 63.100 0.131 0.000 0.793 8 P CB 0.517 32.290 31.700 0.120 0.000 0.977 9 Q N 1.102 120.975 119.800 0.122 0.000 2.172 9 Q HA 0.045 4.385 4.340 0.000 0.000 0.200 9 Q C 0.249 176.092 176.000 -0.262 0.000 0.964 9 Q CA 1.269 57.065 55.803 -0.012 0.000 0.855 9 Q CB -0.564 28.256 28.738 0.137 0.000 0.918 9 Q HN 0.592 nan 8.270 nan 0.000 0.444 10 F N -1.751 118.245 119.950 0.077 0.000 2.574 10 F HA 0.629 5.156 4.527 0.001 0.000 0.313 10 F C -0.791 175.046 175.800 0.060 0.000 1.130 10 F CA -1.355 56.688 58.000 0.071 0.000 0.936 10 F CB 2.452 41.487 39.000 0.060 0.000 1.219 10 F HN 0.128 nan 8.300 nan 0.000 0.445 11 L N 2.877 124.226 121.223 0.209 0.000 2.476 11 L HA 0.670 5.010 4.340 0.000 0.000 0.269 11 L C -0.958 175.979 176.870 0.112 0.000 0.965 11 L CA -0.204 54.714 54.840 0.128 0.000 0.845 11 L CB 2.000 44.099 42.059 0.066 0.000 1.259 11 L HN 0.502 nan 8.230 nan 0.000 0.403 12 S N 6.005 121.761 115.700 0.093 0.000 2.478 12 S HA 0.907 5.377 4.470 0.000 0.000 0.312 12 S C -0.607 174.018 174.600 0.043 0.000 1.094 12 S CA -0.468 57.776 58.200 0.072 0.000 1.081 12 S CB 0.569 63.816 63.200 0.077 0.000 1.007 12 S HN 0.683 nan 8.310 nan 0.000 0.475 13 I N 1.110 121.696 120.570 0.027 0.000 3.102 13 I HA 0.689 4.860 4.170 0.000 0.000 0.310 13 I C -1.035 175.083 176.117 0.003 0.000 1.246 13 I CA -1.153 60.152 61.300 0.008 0.000 0.979 13 I CB 1.838 39.830 38.000 -0.014 0.000 1.267 13 I HN 0.500 nan 8.210 nan 0.000 0.451 14 Q N 2.170 121.968 119.800 -0.004 0.000 2.259 14 Q HA 0.268 4.608 4.340 0.000 0.000 0.249 14 Q C -0.311 175.677 176.000 -0.020 0.000 0.914 14 Q CA -0.045 55.753 55.803 -0.008 0.000 0.904 14 Q CB 1.072 29.806 28.738 -0.006 0.000 1.213 14 Q HN 0.688 nan 8.270 nan 0.000 0.428 15 E N 2.019 122.205 120.200 -0.022 0.000 2.708 15 E HA 0.022 4.372 4.350 0.000 0.000 0.260 15 E C 0.286 176.867 176.600 -0.031 0.000 0.937 15 E CA 1.290 57.672 56.400 -0.029 0.000 0.953 15 E CB -0.219 29.463 29.700 -0.031 0.000 0.915 15 E HN 0.873 nan 8.360 nan 0.000 0.487 16 G N 3.591 112.368 108.800 -0.038 0.000 2.232 16 G HA2 -0.205 3.755 3.960 0.000 0.000 0.226 16 G HA3 -0.205 3.755 3.960 0.000 0.000 0.226 16 G C 0.008 174.883 174.900 -0.042 0.000 0.996 16 G CA 0.111 45.189 45.100 -0.037 0.000 0.626 16 G HN 0.569 nan 8.290 nan 0.000 0.509 17 E N 1.138 121.311 120.200 -0.046 0.000 2.345 17 E HA 0.403 4.753 4.350 0.000 0.000 0.259 17 E C 0.090 176.638 176.600 -0.086 0.000 1.117 17 E CA -0.466 55.904 56.400 -0.051 0.000 0.913 17 E CB 0.482 30.158 29.700 -0.040 0.000 1.057 17 E HN 0.381 nan 8.360 nan 0.000 0.432 18 N N 0.747 119.395 118.700 -0.087 0.000 2.489 18 N HA 0.533 5.273 4.740 0.000 0.000 0.284 18 N C -0.232 175.180 175.510 -0.164 0.000 1.158 18 N CA -0.465 52.489 53.050 -0.161 0.000 0.965 18 N CB 1.076 39.521 38.487 -0.070 0.000 1.195 18 N HN 0.300 nan 8.380 nan 0.000 0.506 19 L N -2.676 118.371 121.223 -0.294 0.000 2.568 19 L HA 0.786 5.126 4.340 0.000 0.000 0.257 19 L C -0.755 175.975 176.870 -0.232 0.000 1.024 19 L CA -0.671 54.049 54.840 -0.200 0.000 0.854 19 L CB 1.990 43.938 42.059 -0.185 0.000 1.460 19 L HN 0.256 nan 8.230 nan 0.000 0.409 20 T N 1.214 115.718 114.554 -0.084 0.000 2.991 20 T HA 0.666 5.017 4.350 0.000 0.000 0.303 20 T C -0.744 173.948 174.700 -0.012 0.000 1.015 20 T CA -0.438 61.652 62.100 -0.017 0.000 1.007 20 T CB 1.729 70.652 68.868 0.092 0.000 1.034 20 T HN 0.913 nan 8.240 nan 0.000 0.446 21 V N 1.587 121.475 119.914 -0.043 0.000 2.769 21 V HA 0.887 5.007 4.120 0.000 0.000 0.312 21 V C -1.415 174.842 176.094 0.273 0.000 1.058 21 V CA -0.944 61.407 62.300 0.085 0.000 0.952 21 V CB 1.787 33.632 31.823 0.038 0.000 1.019 21 V HN 0.818 nan 8.190 nan 0.000 0.445 22 Y N 3.018 123.461 120.300 0.239 0.000 2.492 22 Y HA 0.753 5.303 4.550 0.001 0.000 0.346 22 Y C -0.675 175.402 175.900 0.296 0.000 0.997 22 Y CA -1.171 57.088 58.100 0.266 0.000 1.025 22 Y CB 1.833 40.385 38.460 0.154 0.000 1.263 22 Y HN 1.147 nan 8.280 nan 0.000 0.454 23 c N 8.870 127.269 118.600 -0.335 0.000 2.397 23 c HA 0.710 5.280 4.570 0.000 0.000 0.325 23 c C -1.673 172.027 174.090 -0.651 0.000 1.201 23 c CA -0.339 55.751 56.329 -0.397 0.000 1.377 23 c CB -0.170 42.128 42.510 -0.354 0.000 2.038 23 c HN 0.935 nan 8.230 nan 0.000 0.457 24 N N 3.776 122.182 118.700 -0.490 0.000 2.416 24 N HA 0.692 5.433 4.740 0.000 0.000 0.276 24 N C -1.517 173.969 175.510 -0.039 0.000 1.261 24 N CA -0.175 52.712 53.050 -0.272 0.000 0.790 24 N CB 2.147 40.489 38.487 -0.242 0.000 1.554 24 N HN 0.633 nan 8.380 nan 0.000 0.481 25 S N -1.141 114.607 115.700 0.079 0.000 2.685 25 S HA 0.520 4.990 4.470 0.000 0.000 0.282 25 S C 0.268 174.938 174.600 0.117 0.000 1.159 25 S CA -0.092 58.199 58.200 0.152 0.000 0.833 25 S CB 0.765 64.199 63.200 0.390 0.000 1.151 25 S HN 0.743 nan 8.310 nan 0.000 0.485 26 S N 0.495 116.244 115.700 0.081 0.000 2.511 26 S HA 0.301 4.772 4.470 0.000 0.000 0.214 26 S C 0.483 175.079 174.600 -0.006 0.000 0.997 26 S CA -0.154 58.071 58.200 0.041 0.000 0.908 26 S CB 0.011 63.228 63.200 0.028 0.000 0.803 26 S HN 0.394 nan 8.310 nan 0.000 0.504 27 S N 1.567 117.242 115.700 -0.041 0.000 2.586 27 S HA 0.540 5.010 4.470 0.000 0.000 0.274 27 S C -0.142 174.265 174.600 -0.321 0.000 1.281 27 S CA -0.568 57.495 58.200 -0.228 0.000 1.035 27 S CB 1.503 64.463 63.200 -0.400 0.000 0.962 27 S HN 0.276 nan 8.310 nan 0.000 0.512 28 V N 3.290 122.988 119.914 -0.359 0.000 2.607 28 V HA 0.420 4.541 4.120 0.000 0.000 0.289 28 V C -0.837 174.968 176.094 -0.483 0.000 1.053 28 V CA -0.047 62.099 62.300 -0.256 0.000 0.996 28 V CB 0.482 32.220 31.823 -0.142 0.000 0.995 28 V HN 0.688 nan 8.190 nan 0.000 0.476 29 F N 1.962 121.956 119.950 0.073 0.000 2.540 29 F HA 0.334 4.861 4.527 0.000 0.000 0.317 29 F C 1.177 177.099 175.800 0.202 0.000 1.104 29 F CA -0.435 57.642 58.000 0.129 0.000 0.913 29 F CB 2.233 41.337 39.000 0.172 0.000 1.170 29 F HN 0.524 nan 8.300 nan 0.000 0.450 30 S N 0.135 116.011 115.700 0.293 0.000 2.436 30 S HA 0.086 4.556 4.470 0.000 0.000 0.228 30 S C 0.451 175.225 174.600 0.289 0.000 1.014 30 S CA 0.648 58.986 58.200 0.230 0.000 0.950 30 S CB -0.284 62.986 63.200 0.118 0.000 0.784 30 S HN 0.613 nan 8.310 nan 0.000 0.504 31 S N -0.333 115.506 115.700 0.232 0.000 2.607 31 S HA 0.766 5.237 4.470 0.000 0.000 0.273 31 S C -1.368 173.104 174.600 -0.215 0.000 1.148 31 S CA -0.958 57.246 58.200 0.005 0.000 0.833 31 S CB 1.686 64.859 63.200 -0.046 0.000 1.130 31 S HN 0.395 nan 8.310 nan 0.000 0.470 32 L N 0.894 121.787 121.223 -0.550 0.000 2.464 32 L HA 0.656 4.996 4.340 0.000 0.000 0.266 32 L C -1.654 174.908 176.870 -0.514 0.000 0.965 32 L CA -0.352 54.115 54.840 -0.621 0.000 0.833 32 L CB 2.211 43.771 42.059 -0.831 0.000 1.296 32 L HN 0.815 nan 8.230 nan 0.000 0.405 33 Q N 2.430 121.939 119.800 -0.485 0.000 2.306 33 Q HA 0.533 4.873 4.340 0.000 0.000 0.265 33 Q C -1.841 173.882 176.000 -0.461 0.000 1.022 33 Q CA 0.068 55.616 55.803 -0.425 0.000 0.853 33 Q CB 2.057 30.586 28.738 -0.348 0.000 1.327 33 Q HN 0.449 nan 8.270 nan 0.000 0.449 34 W N 1.531 122.595 121.300 -0.393 0.000 2.666 34 W HA 0.606 5.266 4.660 -0.000 0.000 0.334 34 W C -0.955 175.385 176.519 -0.298 0.000 1.051 34 W CA -0.327 56.918 57.345 -0.167 0.000 1.224 34 W CB 1.101 30.564 29.460 0.005 0.000 1.405 34 W HN 0.518 nan 8.180 nan 0.000 0.513 35 Y N 1.084 121.536 120.300 0.253 0.000 2.536 35 Y HA 0.559 5.108 4.550 -0.001 0.000 0.347 35 Y C 0.043 175.978 175.900 0.060 0.000 1.000 35 Y CA -1.528 56.650 58.100 0.131 0.000 1.051 35 Y CB 2.133 40.648 38.460 0.091 0.000 1.259 35 Y HN 0.224 nan 8.280 nan 0.000 0.468 36 R N 2.178 122.718 120.500 0.067 0.000 2.514 36 R HA 0.407 4.747 4.340 0.000 0.000 0.301 36 R C -1.360 174.869 176.300 -0.118 0.000 0.962 36 R CA -0.642 55.296 56.100 -0.270 0.000 0.882 36 R CB 1.601 31.600 30.300 -0.502 0.000 1.143 36 R HN 0.838 nan 8.270 nan 0.000 0.452 37 Q N 2.968 122.676 119.800 -0.154 0.000 2.337 37 Q HA 0.233 4.573 4.340 0.000 0.000 0.270 37 Q C -1.266 174.683 176.000 -0.085 0.000 1.043 37 Q CA -0.627 55.123 55.803 -0.088 0.000 0.794 37 Q CB 1.977 30.668 28.738 -0.077 0.000 1.281 37 Q HN 0.628 nan 8.270 nan 0.000 0.446 38 E N 3.805 123.973 120.200 -0.054 0.000 2.277 38 E HA 0.325 4.675 4.350 0.000 0.000 0.274 38 E C -2.372 174.213 176.600 -0.024 0.000 1.022 38 E CA -2.021 54.359 56.400 -0.032 0.000 0.853 38 E CB 0.890 30.578 29.700 -0.019 0.000 1.086 38 E HN 0.422 nan 8.360 nan 0.000 0.397 39 P HA -0.065 nan 4.420 nan 0.000 0.261 39 P C 0.465 177.759 177.300 -0.010 0.000 1.173 39 P CA 0.950 64.046 63.100 -0.006 0.000 0.760 39 P CB 0.300 32.007 31.700 0.012 0.000 0.783 40 G N 1.232 110.022 108.800 -0.018 0.000 2.179 40 G HA2 -0.217 3.743 3.960 0.000 0.000 0.257 40 G HA3 -0.217 3.743 3.960 0.000 0.000 0.257 40 G C 0.013 174.899 174.900 -0.023 0.000 1.010 40 G CA -0.041 45.048 45.100 -0.019 0.000 0.736 40 G HN 0.565 nan 8.290 nan 0.000 0.513 41 E N -0.874 119.308 120.200 -0.029 0.000 2.423 41 E HA 0.600 4.950 4.350 0.000 0.000 0.269 41 E C 0.469 177.044 176.600 -0.041 0.000 0.948 41 E CA -0.422 55.961 56.400 -0.029 0.000 0.802 41 E CB 1.143 30.831 29.700 -0.020 0.000 1.339 41 E HN 0.473 nan 8.360 nan 0.000 0.445 42 G N 1.570 110.350 108.800 -0.034 0.000 2.380 42 G HA2 0.387 4.347 3.960 0.000 0.000 0.262 42 G HA3 0.387 4.347 3.960 0.000 0.000 0.262 42 G C -2.377 172.505 174.900 -0.031 0.000 1.243 42 G CA -0.825 44.250 45.100 -0.043 0.000 0.865 42 G HN 0.108 nan 8.290 nan 0.000 0.513 43 P HA 0.098 nan 4.420 nan 0.000 0.264 43 P C -0.274 177.106 177.300 0.134 0.000 1.183 43 P CA -0.165 62.930 63.100 -0.009 0.000 0.763 43 P CB 0.887 32.480 31.700 -0.177 0.000 0.807 44 V N 4.784 124.807 119.914 0.181 0.000 2.398 44 V HA 0.165 4.285 4.120 0.000 0.000 0.286 44 V C 0.297 176.505 176.094 0.191 0.000 1.026 44 V CA -0.857 61.542 62.300 0.165 0.000 0.868 44 V CB 1.385 33.246 31.823 0.064 0.000 0.982 44 V HN 0.396 nan 8.190 nan 0.000 0.443 45 L N 5.728 127.006 121.223 0.092 0.000 2.462 45 L HA 0.215 4.555 4.340 0.000 0.000 0.272 45 L C 0.708 177.466 176.870 -0.186 0.000 1.166 45 L CA 0.842 55.516 54.840 -0.278 0.000 0.880 45 L CB 0.255 42.154 42.059 -0.267 0.000 1.142 45 L HN 0.612 nan 8.230 nan 0.000 0.473 46 L N 4.907 125.991 121.223 -0.231 0.000 2.200 46 L HA 0.309 4.649 4.340 0.000 0.000 0.200 46 L C 0.305 176.997 176.870 -0.297 0.000 1.072 46 L CA 0.229 54.995 54.840 -0.123 0.000 0.787 46 L CB -0.001 42.102 42.059 0.073 0.000 0.957 46 L HN 0.504 nan 8.230 nan 0.000 0.459 47 V N -1.191 118.433 119.914 -0.484 0.000 3.204 47 V HA 0.405 4.526 4.120 0.000 0.000 0.298 47 V C -1.475 174.359 176.094 -0.432 0.000 1.328 47 V CA -0.387 61.578 62.300 -0.558 0.000 1.035 47 V CB 2.624 33.746 31.823 -1.167 0.000 1.095 47 V HN 0.084 nan 8.190 nan 0.000 0.442 48 T N 3.522 117.883 114.554 -0.323 0.000 2.841 48 T HA 0.644 4.994 4.350 0.000 0.000 0.285 48 T C -0.748 173.812 174.700 -0.234 0.000 0.991 48 T CA -0.372 61.563 62.100 -0.275 0.000 0.966 48 T CB 1.425 70.172 68.868 -0.202 0.000 0.962 48 T HN 1.037 nan 8.240 nan 0.000 0.438 49 V N 1.619 121.354 119.914 -0.299 0.000 2.513 49 V HA 0.803 4.924 4.120 0.000 0.000 0.299 49 V C 0.634 176.570 176.094 -0.263 0.000 1.035 49 V CA -0.740 61.413 62.300 -0.245 0.000 0.889 49 V CB 1.309 32.980 31.823 -0.253 0.000 0.988 49 V HN 0.782 nan 8.190 nan 0.000 0.440 50 V N -0.008 119.940 119.914 0.057 0.000 3.451 50 V HA 0.453 4.573 4.120 0.000 0.000 0.288 50 V C 0.470 176.775 176.094 0.352 0.000 1.502 50 V CA 0.523 62.936 62.300 0.189 0.000 1.026 50 V CB -0.012 31.861 31.823 0.083 0.000 0.840 50 V HN 0.880 nan 8.190 nan 0.000 0.437 51 T N 1.939 116.737 114.554 0.407 0.000 2.841 51 T HA 0.679 5.030 4.350 0.000 0.000 0.285 51 T C 0.459 175.251 174.700 0.154 0.000 0.991 51 T CA 0.038 62.274 62.100 0.226 0.000 0.966 51 T CB 1.355 70.301 68.868 0.131 0.000 0.962 51 T HN 0.598 nan 8.240 nan 0.000 0.438 52 G N 0.639 109.343 108.800 -0.160 0.000 2.265 52 G HA2 0.359 4.319 3.960 0.000 0.000 0.240 52 G HA3 0.359 4.319 3.960 0.000 0.000 0.240 52 G C 1.226 176.072 174.900 -0.090 0.000 1.270 52 G CA 0.352 45.251 45.100 -0.335 0.000 0.901 52 G HN 1.501 nan 8.290 nan 0.000 0.507 53 G N 1.111 109.887 108.800 -0.039 0.000 2.184 53 G HA2 -0.296 3.664 3.960 0.000 0.000 0.264 53 G HA3 -0.296 3.664 3.960 0.000 0.000 0.264 53 G C 0.472 175.438 174.900 0.110 0.000 0.975 53 G CA 0.683 45.812 45.100 0.049 0.000 0.642 53 G HN 1.005 nan 8.290 nan 0.000 0.536 54 E N 0.026 120.333 120.200 0.178 0.000 2.442 54 E HA 0.372 4.722 4.350 0.000 0.000 0.262 54 E C -0.134 176.574 176.600 0.179 0.000 1.004 54 E CA -0.045 56.465 56.400 0.182 0.000 0.928 54 E CB 0.570 30.410 29.700 0.234 0.000 0.937 54 E HN 0.191 nan 8.360 nan 0.000 0.446 55 V N 4.803 124.795 119.914 0.129 0.000 2.531 55 V HA 0.360 4.480 4.120 0.000 0.000 0.301 55 V C -0.446 175.718 176.094 0.116 0.000 1.034 55 V CA -0.682 61.690 62.300 0.120 0.000 0.865 55 V CB 1.826 33.695 31.823 0.076 0.000 0.995 55 V HN 0.634 nan 8.190 nan 0.000 0.424 56 K N 3.830 124.325 120.400 0.157 0.000 2.378 56 K HA 0.632 4.952 4.320 0.000 0.000 0.252 56 K C -1.060 175.654 176.600 0.190 0.000 0.931 56 K CA -0.724 55.660 56.287 0.163 0.000 0.794 56 K CB 1.613 34.215 32.500 0.170 0.000 1.181 56 K HN 0.620 nan 8.250 nan 0.000 0.425 57 K N 4.934 125.407 120.400 0.122 0.000 2.358 57 K HA 0.396 4.716 4.320 0.000 0.000 0.260 57 K C -0.969 175.687 176.600 0.093 0.000 0.956 57 K CA -0.684 55.647 56.287 0.074 0.000 0.834 57 K CB 1.466 33.983 32.500 0.028 0.000 1.102 57 K HN 0.392 nan 8.250 nan 0.000 0.431 58 L N 4.082 125.371 121.223 0.109 0.000 2.353 58 L HA 0.296 4.636 4.340 0.000 0.000 0.270 58 L C 0.229 177.125 176.870 0.044 0.000 1.003 58 L CA -0.558 54.345 54.840 0.105 0.000 0.862 58 L CB 0.898 43.074 42.059 0.196 0.000 1.221 58 L HN 0.714 nan 8.230 nan 0.000 0.430 59 K N 1.075 121.488 120.400 0.022 0.000 1.699 59 K HA -0.341 3.980 4.320 0.000 0.000 0.127 59 K C 1.208 177.792 176.600 -0.027 0.000 1.157 59 K CA 2.041 58.328 56.287 0.001 0.000 0.341 59 K CB -0.488 32.017 32.500 0.007 0.000 0.645 59 K HN 0.526 nan 8.250 nan 0.000 0.848 60 R N 0.684 121.157 120.500 -0.044 0.000 2.280 60 R HA 0.021 4.361 4.340 0.000 0.000 0.207 60 R C -0.018 176.193 176.300 -0.148 0.000 1.043 60 R CA 0.418 56.470 56.100 -0.080 0.000 1.006 60 R CB -0.141 30.111 30.300 -0.080 0.000 0.885 60 R HN 0.071 nan 8.270 nan 0.000 0.467 61 L N 0.630 121.743 121.223 -0.183 0.000 2.292 61 L HA 0.210 4.551 4.340 0.000 0.000 0.284 61 L C -0.020 176.573 176.870 -0.463 0.000 1.065 61 L CA 0.584 55.180 54.840 -0.407 0.000 0.806 61 L CB 1.861 43.644 42.059 -0.460 0.000 1.175 61 L HN -0.182 nan 8.230 nan 0.000 0.431 62 T N 3.780 118.004 114.554 -0.549 0.000 2.809 62 T HA 0.615 4.965 4.350 0.000 0.000 0.284 62 T C -0.653 173.724 174.700 -0.539 0.000 0.992 62 T CA -0.269 61.608 62.100 -0.372 0.000 0.957 62 T CB 0.365 69.157 68.868 -0.125 0.000 0.942 62 T HN 0.054 nan 8.240 nan 0.000 0.439 63 F N 2.031 121.931 119.950 -0.083 0.000 2.450 63 F HA 0.644 5.172 4.527 0.001 0.000 0.332 63 F C 0.503 176.310 175.800 0.012 0.000 1.093 63 F CA -0.991 56.949 58.000 -0.100 0.000 1.003 63 F CB 1.716 40.654 39.000 -0.102 0.000 1.151 63 F HN 0.354 nan 8.300 nan 0.000 0.474 64 Q N 2.610 122.559 119.800 0.249 0.000 2.305 64 Q HA 0.393 4.733 4.340 0.000 0.000 0.271 64 Q C -1.971 174.246 176.000 0.362 0.000 1.046 64 Q CA -0.727 55.226 55.803 0.250 0.000 0.798 64 Q CB 1.718 30.557 28.738 0.168 0.000 1.286 64 Q HN 0.587 nan 8.270 nan 0.000 0.435 65 F N 2.520 122.565 119.950 0.158 0.000 2.411 65 F HA 0.571 5.098 4.527 0.001 0.000 0.350 65 F C 0.673 176.544 175.800 0.118 0.000 1.114 65 F CA -0.786 57.296 58.000 0.137 0.000 1.135 65 F CB 0.978 40.040 39.000 0.103 0.000 1.120 65 F HN 0.687 nan 8.300 nan 0.000 0.495 66 G N 4.346 113.323 108.800 0.296 0.000 2.559 66 G HA2 -0.056 3.904 3.960 0.000 0.000 0.235 66 G HA3 -0.056 3.904 3.960 0.000 0.000 0.235 66 G C 0.705 175.550 174.900 -0.091 0.000 1.266 66 G CA -0.400 44.758 45.100 0.098 0.000 0.847 66 G HN 0.676 nan 8.290 nan 0.000 0.583 67 D N 1.523 121.901 120.400 -0.037 0.000 2.182 67 D HA -0.106 4.534 4.640 0.000 0.000 0.201 67 D C 2.342 178.576 176.300 -0.111 0.000 0.986 67 D CA 1.598 55.557 54.000 -0.067 0.000 0.847 67 D CB 0.029 40.817 40.800 -0.021 0.000 0.942 67 D HN 0.439 nan 8.370 nan 0.000 0.467 68 A N -0.337 122.429 122.820 -0.090 0.000 2.379 68 A HA 0.178 4.498 4.320 0.000 0.000 0.236 68 A C 0.744 178.248 177.584 -0.133 0.000 1.272 68 A CA -0.156 51.829 52.037 -0.087 0.000 0.886 68 A CB -0.157 18.825 19.000 -0.029 0.000 0.962 68 A HN 0.126 nan 8.150 nan 0.000 0.504 69 R N -1.544 118.782 120.500 -0.289 0.000 3.953 69 R HA -0.190 4.150 4.340 0.000 0.000 0.340 69 R C 0.566 176.889 176.300 0.038 0.000 1.195 69 R CA 1.508 57.360 56.100 -0.413 0.000 0.929 69 R CB -1.739 28.381 30.300 -0.300 0.000 1.402 69 R HN 0.553 nan 8.270 nan 0.000 0.540 70 K N 0.520 120.973 120.400 0.089 0.000 2.360 70 K HA 0.024 4.344 4.320 0.000 0.000 0.196 70 K C 0.075 176.807 176.600 0.221 0.000 1.049 70 K CA 0.949 57.354 56.287 0.196 0.000 1.049 70 K CB 0.429 32.996 32.500 0.111 0.000 0.881 70 K HN 0.381 nan 8.250 nan 0.000 0.542 71 D N -2.044 118.487 120.400 0.218 0.000 2.643 71 D HA 0.316 4.956 4.640 0.000 0.000 0.283 71 D C -1.082 175.391 176.300 0.289 0.000 1.242 71 D CA -0.729 53.359 54.000 0.147 0.000 0.863 71 D CB 1.636 42.517 40.800 0.135 0.000 1.382 71 D HN -0.179 nan 8.370 nan 0.000 0.444 72 S N -1.117 114.714 115.700 0.218 0.000 2.547 72 S HA 0.743 5.213 4.470 0.000 0.000 0.270 72 S C -1.778 173.111 174.600 0.482 0.000 1.150 72 S CA -0.414 58.024 58.200 0.397 0.000 0.850 72 S CB 0.997 64.440 63.200 0.404 0.000 1.118 72 S HN 1.072 nan 8.310 nan 0.000 0.461 73 S N 2.769 118.742 115.700 0.455 0.000 2.570 73 S HA 0.796 5.267 4.470 0.000 0.000 0.286 73 S C -1.308 173.260 174.600 -0.053 0.000 1.099 73 S CA -0.806 57.587 58.200 0.320 0.000 0.913 73 S CB 1.514 64.888 63.200 0.290 0.000 1.085 73 S HN 0.869 nan 8.310 nan 0.000 0.480 74 L N 2.222 123.181 121.223 -0.439 0.000 2.333 74 L HA 0.654 4.994 4.340 0.000 0.000 0.280 74 L C -1.424 175.180 176.870 -0.444 0.000 1.004 74 L CA -0.556 53.824 54.840 -0.767 0.000 0.820 74 L CB 1.555 42.786 42.059 -1.380 0.000 1.247 74 L HN 1.068 nan 8.230 nan 0.000 0.416 75 H N 5.008 123.774 119.070 -0.507 0.000 2.547 75 H HA 0.566 5.122 4.556 0.000 0.000 0.342 75 H C -1.275 173.828 175.328 -0.374 0.000 1.048 75 H CA -0.400 55.442 56.048 -0.343 0.000 1.204 75 H CB 1.373 30.993 29.762 -0.238 0.000 1.493 75 H HN 0.545 nan 8.280 nan 0.000 0.511 76 I N 5.127 125.240 120.570 -0.762 0.000 2.404 76 I HA 0.253 4.423 4.170 0.000 0.000 0.293 76 I C 0.046 175.785 176.117 -0.629 0.000 0.992 76 I CA -0.774 60.183 61.300 -0.571 0.000 1.149 76 I CB 1.868 39.609 38.000 -0.431 0.000 1.315 76 I HN 0.669 nan 8.210 nan 0.000 0.446 77 T N 2.145 116.482 114.554 -0.361 0.000 2.929 77 T HA 0.616 4.966 4.350 0.000 0.000 0.284 77 T C 0.545 175.159 174.700 -0.144 0.000 1.014 77 T CA -0.357 61.618 62.100 -0.208 0.000 1.051 77 T CB 1.743 70.572 68.868 -0.065 0.000 1.028 77 T HN 0.941 nan 8.240 nan 0.000 0.485 78 A N 0.578 123.338 122.820 -0.101 0.000 2.466 78 A HA 0.149 4.470 4.320 0.000 0.000 0.295 78 A C 0.875 178.412 177.584 -0.078 0.000 1.465 78 A CA 0.191 52.185 52.037 -0.072 0.000 0.744 78 A CB -2.276 16.694 19.000 -0.050 0.000 1.098 78 A HN 2.101 nan 8.150 nan 0.000 0.402 79 A N 0.816 123.578 122.820 -0.096 0.000 2.587 79 A HA 0.406 4.726 4.320 0.000 0.000 0.235 79 A C 0.703 178.255 177.584 -0.052 0.000 1.044 79 A CA 0.718 52.703 52.037 -0.087 0.000 0.754 79 A CB 0.137 19.081 19.000 -0.093 0.000 0.968 79 A HN 0.798 nan 8.150 nan 0.000 0.509 80 Q N 1.949 121.727 119.800 -0.037 0.000 2.348 80 Q HA 0.309 4.650 4.340 0.000 0.000 0.271 80 Q C -2.090 173.907 176.000 -0.005 0.000 1.067 80 Q CA -1.988 53.803 55.803 -0.021 0.000 0.839 80 Q CB 1.233 29.963 28.738 -0.014 0.000 1.354 80 Q HN 0.394 nan 8.270 nan 0.000 0.447 81 P HA -0.181 nan 4.420 nan 0.000 0.217 81 P C 1.112 178.424 177.300 0.020 0.000 1.151 81 P CA 1.797 64.899 63.100 0.003 0.000 0.849 81 P CB 0.130 31.823 31.700 -0.011 0.000 0.787 82 G N -0.712 108.098 108.800 0.018 0.000 2.559 82 G HA2 -0.198 3.762 3.960 0.000 0.000 0.216 82 G HA3 -0.198 3.762 3.960 0.000 0.000 0.216 82 G C 0.958 175.893 174.900 0.059 0.000 1.126 82 G CA 0.463 45.581 45.100 0.030 0.000 0.778 82 G HN 0.205 nan 8.290 nan 0.000 0.543 83 D N 0.427 120.871 120.400 0.073 0.000 2.347 83 D HA 0.000 4.641 4.640 0.000 0.000 0.215 83 D C 1.191 177.625 176.300 0.224 0.000 0.976 83 D CA 0.393 54.482 54.000 0.149 0.000 0.884 83 D CB -0.228 40.622 40.800 0.084 0.000 0.915 83 D HN 0.080 nan 8.370 nan 0.000 0.526 84 T N 0.896 115.532 114.554 0.136 0.000 2.905 84 T HA 0.407 4.757 4.350 0.000 0.000 0.299 84 T C 0.674 175.452 174.700 0.130 0.000 1.024 84 T CA 0.596 62.779 62.100 0.138 0.000 1.151 84 T CB 0.846 69.763 68.868 0.082 0.000 0.987 84 T HN 0.280 nan 8.240 nan 0.000 0.535 85 G N 1.699 110.594 108.800 0.158 0.000 2.320 85 G HA2 0.359 4.319 3.960 0.000 0.000 0.297 85 G HA3 0.359 4.319 3.960 0.000 0.000 0.297 85 G C -2.042 172.889 174.900 0.052 0.000 1.344 85 G CA -1.122 43.995 45.100 0.029 0.000 0.851 85 G HN 0.711 nan 8.290 nan 0.000 0.567 86 L N 0.824 122.014 121.223 -0.056 0.000 2.260 86 L HA 0.698 5.038 4.340 0.000 0.000 0.289 86 L C -1.017 175.814 176.870 -0.065 0.000 1.057 86 L CA -0.922 53.915 54.840 -0.006 0.000 0.811 86 L CB 0.017 42.058 42.059 -0.030 0.000 1.184 86 L HN 0.452 nan 8.230 nan 0.000 0.429 87 Y N 6.049 126.421 120.300 0.120 0.000 2.404 87 Y HA 0.478 5.028 4.550 0.001 0.000 0.344 87 Y C -0.265 175.801 175.900 0.276 0.000 0.970 87 Y CA -0.328 57.917 58.100 0.242 0.000 1.180 87 Y CB 0.855 39.473 38.460 0.263 0.000 1.138 87 Y HN 0.435 nan 8.280 nan 0.000 0.510 88 L N 4.717 126.156 121.223 0.359 0.000 2.322 88 L HA 0.559 4.899 4.340 0.000 0.000 0.281 88 L C -0.290 176.640 176.870 0.100 0.000 1.014 88 L CA -0.872 54.102 54.840 0.223 0.000 0.815 88 L CB 1.111 43.291 42.059 0.202 0.000 1.247 88 L HN 0.709 nan 8.230 nan 0.000 0.421 89 c N 1.651 120.065 118.600 -0.310 0.000 2.366 89 c HA 0.988 5.559 4.570 0.000 0.000 0.345 89 c C 0.115 173.886 174.090 -0.531 0.000 1.209 89 c CA -0.600 55.232 56.329 -0.829 0.000 2.050 89 c CB 0.695 42.288 42.510 -1.529 0.000 2.359 89 c HN 0.944 nan 8.230 nan 0.000 0.527 90 A N 1.989 124.430 122.820 -0.631 0.000 2.455 90 A HA 0.915 5.235 4.320 0.000 0.000 0.300 90 A C -0.285 176.885 177.584 -0.689 0.000 1.040 90 A CA 0.192 51.781 52.037 -0.747 0.000 0.697 90 A CB 1.207 19.571 19.000 -1.061 0.000 1.265 90 A HN 2.020 nan 8.150 nan 0.000 0.407 91 G N 0.348 108.740 108.800 -0.681 0.000 2.448 91 G HA2 0.702 4.662 3.960 0.000 0.000 0.324 91 G HA3 0.702 4.662 3.960 0.000 0.000 0.324 91 G C 0.112 174.938 174.900 -0.123 0.000 1.203 91 G CA 0.014 44.730 45.100 -0.640 0.000 0.954 91 G HN 1.772 nan 8.290 nan 0.000 0.480 92 A N 0.807 123.666 122.820 0.064 0.000 2.553 92 A HA 0.523 4.843 4.320 0.000 0.000 0.258 92 A C 1.180 178.887 177.584 0.205 0.000 1.069 92 A CA 0.669 52.776 52.037 0.116 0.000 0.767 92 A CB -0.329 18.737 19.000 0.110 0.000 0.997 92 A HN 1.281 nan 8.150 nan 0.000 0.512 93 G N 0.894 109.754 108.800 0.100 0.000 2.557 93 G HA2 0.400 4.360 3.960 0.000 0.000 0.292 93 G HA3 0.400 4.360 3.960 0.000 0.000 0.292 93 G C 1.080 175.994 174.900 0.024 0.000 1.237 93 G CA 0.268 45.413 45.100 0.074 0.000 0.978 93 G HN 1.304 nan 8.290 nan 0.000 0.498 94 S N -2.901 112.799 115.700 -0.001 0.000 2.524 94 S HA 0.229 4.699 4.470 0.000 0.000 0.216 94 S C 1.438 176.036 174.600 -0.003 0.000 0.987 94 S CA 1.116 59.307 58.200 -0.015 0.000 0.909 94 S CB 0.159 63.338 63.200 -0.034 0.000 0.781 94 S HN 1.059 nan 8.310 nan 0.000 0.521 95 Q N 0.699 120.502 119.800 0.005 0.000 2.490 95 Q HA 0.635 4.975 4.340 0.000 0.000 0.397 95 Q C 0.865 176.872 176.000 0.012 0.000 0.937 95 Q CA -0.109 55.698 55.803 0.007 0.000 1.108 95 Q CB -0.714 28.029 28.738 0.007 0.000 1.336 95 Q HN 1.440 nan 8.270 nan 0.000 0.410 96 G N 1.303 110.110 108.800 0.012 0.000 2.249 96 G HA2 -0.256 3.705 3.960 0.000 0.000 0.273 96 G HA3 -0.256 3.705 3.960 0.000 0.000 0.273 96 G C 0.014 174.926 174.900 0.020 0.000 1.036 96 G CA 0.593 45.702 45.100 0.014 0.000 0.824 96 G HN 1.304 nan 8.290 nan 0.000 0.504 97 N N -1.126 117.588 118.700 0.023 0.000 2.629 97 N HA 0.741 5.481 4.740 0.000 0.000 0.279 97 N C -0.587 174.932 175.510 0.015 0.000 1.344 97 N CA -1.278 51.791 53.050 0.031 0.000 0.789 97 N CB 1.141 39.652 38.487 0.040 0.000 1.508 97 N HN 0.136 nan 8.380 nan 0.000 0.516 98 L N 0.210 121.436 121.223 0.004 0.000 2.331 98 L HA 0.516 4.857 4.340 0.000 0.000 0.275 98 L C -0.427 176.376 176.870 -0.112 0.000 1.022 98 L CA -1.107 53.655 54.840 -0.131 0.000 0.812 98 L CB 1.329 43.192 42.059 -0.327 0.000 1.257 98 L HN 0.421 nan 8.230 nan 0.000 0.435 99 I N 2.361 122.826 120.570 -0.176 0.000 2.339 99 I HA 0.326 4.497 4.170 0.000 0.000 0.290 99 I C -0.460 175.507 176.117 -0.250 0.000 0.994 99 I CA -0.163 61.096 61.300 -0.069 0.000 1.191 99 I CB 1.089 39.135 38.000 0.077 0.000 1.343 99 I HN 0.318 nan 8.210 nan 0.000 0.458 100 F N 3.143 123.042 119.950 -0.084 0.000 2.443 100 F HA 0.600 5.127 4.527 -0.001 0.000 0.335 100 F C 1.191 176.918 175.800 -0.122 0.000 1.104 100 F CA -0.302 57.621 58.000 -0.128 0.000 1.013 100 F CB 1.837 40.763 39.000 -0.124 0.000 1.136 100 F HN 0.523 nan 8.300 nan 0.000 0.470 101 G N 2.040 110.841 108.800 0.002 0.000 2.667 101 G HA2 0.135 4.095 3.960 0.000 0.000 0.250 101 G HA3 0.135 4.095 3.960 0.000 0.000 0.250 101 G C 0.470 175.387 174.900 0.029 0.000 1.212 101 G CA -0.392 44.694 45.100 -0.024 0.000 0.874 101 G HN 0.639 nan 8.290 nan 0.000 0.561 102 K N -0.505 119.899 120.400 0.007 0.000 2.459 102 K HA 0.322 4.643 4.320 0.000 0.000 0.193 102 K C 1.106 177.692 176.600 -0.024 0.000 1.030 102 K CA 1.005 57.289 56.287 -0.005 0.000 1.026 102 K CB -0.051 32.448 32.500 -0.002 0.000 0.809 102 K HN 1.178 nan 8.250 nan 0.000 0.504 103 G N -0.658 108.143 108.800 0.001 0.000 2.663 103 G HA2 -0.172 3.788 3.960 0.000 0.000 0.686 103 G HA3 -0.172 3.788 3.960 0.000 0.000 0.686 103 G C -0.713 174.190 174.900 0.005 0.000 1.246 103 G CA -0.765 44.353 45.100 0.029 0.000 0.795 103 G HN -0.022 nan 8.290 nan 0.000 0.627 104 T N 1.245 115.857 114.554 0.098 0.000 2.758 104 T HA 0.509 4.859 4.350 0.000 0.000 0.285 104 T C 0.433 175.167 174.700 0.056 0.000 0.981 104 T CA -0.333 61.800 62.100 0.054 0.000 0.965 104 T CB 1.329 70.283 68.868 0.143 0.000 0.927 104 T HN 0.708 nan 8.240 nan 0.000 0.448 105 K N 3.994 124.321 120.400 -0.123 0.000 2.273 105 K HA 0.422 4.742 4.320 0.000 0.000 0.287 105 K C -0.774 175.876 176.600 0.085 0.000 1.089 105 K CA -0.646 55.612 56.287 -0.049 0.000 0.909 105 K CB -0.005 32.360 32.500 -0.226 0.000 1.123 105 K HN 0.342 nan 8.250 nan 0.000 0.473 106 L N 3.428 124.753 121.223 0.170 0.000 2.295 106 L HA 0.482 4.822 4.340 0.000 0.000 0.285 106 L C -1.120 175.835 176.870 0.141 0.000 1.035 106 L CA 0.310 55.237 54.840 0.146 0.000 0.806 106 L CB 1.722 43.861 42.059 0.134 0.000 1.214 106 L HN 0.604 nan 8.230 nan 0.000 0.426 107 S N 4.084 119.850 115.700 0.109 0.000 2.552 107 S HA 0.637 5.107 4.470 0.000 0.000 0.314 107 S C -0.831 173.806 174.600 0.061 0.000 1.099 107 S CA -0.607 57.649 58.200 0.092 0.000 1.070 107 S CB 1.575 64.835 63.200 0.100 0.000 0.998 107 S HN 0.391 nan 8.310 nan 0.000 0.474 108 V N 4.393 124.335 119.914 0.047 0.000 2.370 108 V HA 0.342 4.462 4.120 0.000 0.000 0.283 108 V C -0.111 175.992 176.094 0.015 0.000 1.023 108 V CA -0.789 61.524 62.300 0.021 0.000 0.857 108 V CB 1.264 33.092 31.823 0.008 0.000 0.985 108 V HN 0.724 nan 8.190 nan 0.000 0.443 109 K N 7.081 127.487 120.400 0.010 0.000 2.234 109 K HA 0.399 4.719 4.320 0.000 0.000 0.282 109 K C -2.548 174.041 176.600 -0.019 0.000 1.039 109 K CA -1.593 54.696 56.287 0.003 0.000 0.928 109 K CB 1.142 33.651 32.500 0.015 0.000 1.039 109 K HN 0.394 nan 8.250 nan 0.000 0.470 110 P HA -0.035 nan 4.420 nan 0.000 0.271 110 P C -0.863 176.397 177.300 -0.066 0.000 1.218 110 P CA -0.352 62.713 63.100 -0.058 0.000 0.780 110 P CB 0.553 32.202 31.700 -0.085 0.000 0.901 111 N N 2.883 121.546 118.700 -0.062 0.000 2.420 111 N HA 0.099 4.839 4.740 0.000 0.000 0.262 111 N C -0.503 174.952 175.510 -0.091 0.000 1.144 111 N CA -0.023 52.990 53.050 -0.062 0.000 0.952 111 N CB -0.325 38.134 38.487 -0.047 0.000 1.081 111 N HN 0.186 nan 8.380 nan 0.000 0.480 112 I N 3.916 124.425 120.570 -0.101 0.000 2.304 112 I HA 0.127 4.297 4.170 0.000 0.000 0.291 112 I C 1.384 177.442 176.117 -0.098 0.000 1.018 112 I CA -0.304 60.911 61.300 -0.142 0.000 1.260 112 I CB 1.428 39.324 38.000 -0.173 0.000 1.390 112 I HN 0.526 nan 8.210 nan 0.000 0.475 113 Q N 4.184 123.925 119.800 -0.097 0.000 2.049 113 Q HA 0.013 4.353 4.340 0.000 0.000 0.198 113 Q C 0.050 176.033 176.000 -0.028 0.000 0.971 113 Q CA 1.346 57.119 55.803 -0.050 0.000 0.833 113 Q CB 0.223 28.940 28.738 -0.036 0.000 0.896 113 Q HN 0.586 nan 8.270 nan 0.000 0.434 114 N N 1.314 119.999 118.700 -0.025 0.000 2.790 114 N HA 0.244 4.984 4.740 0.000 0.000 0.256 114 N C -2.525 172.994 175.510 0.014 0.000 1.409 114 N CA -0.766 52.291 53.050 0.012 0.000 0.799 114 N CB 1.623 40.138 38.487 0.047 0.000 1.170 114 N HN 0.121 nan 8.380 nan 0.000 0.507 115 P HA 0.204 nan 4.420 nan 0.000 0.272 115 P C -0.444 176.876 177.300 0.033 0.000 1.223 115 P CA 0.179 63.275 63.100 -0.006 0.000 0.784 115 P CB 1.254 32.954 31.700 0.001 0.000 0.923 116 D N 1.238 121.666 120.400 0.047 0.000 3.118 116 D HA 0.192 4.833 4.640 0.000 0.000 0.286 116 D C -2.566 173.788 176.300 0.090 0.000 1.255 116 D CA -1.703 52.339 54.000 0.071 0.000 0.748 116 D CB 0.178 41.031 40.800 0.088 0.000 1.332 116 D HN 0.135 nan 8.370 nan 0.000 0.575 117 P HA 0.391 nan 4.420 nan 0.000 0.265 117 P C -0.777 176.580 177.300 0.095 0.000 1.193 117 P CA -0.092 63.094 63.100 0.144 0.000 0.765 117 P CB 1.362 33.200 31.700 0.230 0.000 0.823 118 A N 2.845 125.670 122.820 0.009 0.000 2.604 118 A HA 0.560 4.881 4.320 0.000 0.000 0.295 118 A C -1.403 175.897 177.584 -0.474 0.000 1.067 118 A CA -0.576 51.267 52.037 -0.324 0.000 0.683 118 A CB 1.488 20.207 19.000 -0.468 0.000 1.281 118 A HN 0.256 nan 8.150 nan 0.000 0.407 119 V N 2.261 121.692 119.914 -0.805 0.000 2.378 119 V HA 0.528 4.649 4.120 0.000 0.000 0.288 119 V C -1.305 174.466 176.094 -0.538 0.000 1.016 119 V CA -0.292 61.672 62.300 -0.559 0.000 0.840 119 V CB 0.684 32.168 31.823 -0.565 0.000 0.994 119 V HN 0.741 nan 8.190 nan 0.000 0.431 120 Y N 2.168 122.472 120.300 0.008 0.000 2.487 120 Y HA 0.581 5.131 4.550 0.000 0.000 0.337 120 Y C 0.277 176.227 175.900 0.084 0.000 1.076 120 Y CA -0.885 57.228 58.100 0.021 0.000 1.115 120 Y CB 1.498 39.983 38.460 0.043 0.000 1.235 120 Y HN 0.536 nan 8.280 nan 0.000 0.468 121 Q N 2.812 122.758 119.800 0.244 0.000 2.271 121 Q HA 0.632 4.972 4.340 0.000 0.000 0.258 121 Q C -1.784 174.311 176.000 0.159 0.000 0.936 121 Q CA -0.572 55.340 55.803 0.183 0.000 0.909 121 Q CB 0.860 29.674 28.738 0.127 0.000 1.253 121 Q HN 0.692 nan 8.270 nan 0.000 0.440 122 L N 1.943 123.256 121.223 0.151 0.000 2.365 122 L HA 0.789 5.130 4.340 0.000 0.000 0.273 122 L C 0.049 176.974 176.870 0.091 0.000 1.000 122 L CA -0.996 53.907 54.840 0.105 0.000 0.819 122 L CB 1.374 43.492 42.059 0.098 0.000 1.284 122 L HN 0.669 nan 8.230 nan 0.000 0.418 123 R N 0.624 121.162 120.500 0.063 0.000 2.540 123 R HA 0.331 4.671 4.340 0.000 0.000 0.287 123 R C -0.340 175.981 176.300 0.036 0.000 0.980 123 R CA -0.689 55.443 56.100 0.055 0.000 0.966 123 R CB 0.801 31.129 30.300 0.046 0.000 1.106 123 R HN 0.747 nan 8.270 nan 0.000 0.480 124 D N 0.575 120.994 120.400 0.030 0.000 2.449 124 D HA -0.000 4.640 4.640 0.000 0.000 0.236 124 D C 0.683 176.988 176.300 0.008 0.000 1.149 124 D CA 0.651 54.658 54.000 0.012 0.000 0.878 124 D CB 1.187 41.992 40.800 0.009 0.000 1.198 124 D HN 0.452 nan 8.370 nan 0.000 0.446 125 S N 2.248 117.948 115.700 -0.001 0.000 2.348 125 S HA -0.142 4.328 4.470 0.000 0.000 0.221 125 S C 1.838 176.438 174.600 0.000 0.000 1.033 125 S CA 1.978 60.177 58.200 -0.001 0.000 1.010 125 S CB -0.086 63.110 63.200 -0.007 0.000 0.891 125 S HN 0.655 nan 8.310 nan 0.000 0.442 126 K N 1.000 121.398 120.400 -0.002 0.000 2.015 126 K HA 0.320 4.640 4.320 0.000 0.000 0.215 126 K C 2.383 178.986 176.600 0.005 0.000 1.027 126 K CA 1.646 57.933 56.287 -0.001 0.000 0.960 126 K CB -1.775 30.722 32.500 -0.005 0.000 0.798 126 K HN 0.406 nan 8.250 nan 0.000 0.447 127 S N -0.111 115.593 115.700 0.006 0.000 2.369 127 S HA 0.043 4.513 4.470 0.000 0.000 0.299 127 S C 1.330 175.940 174.600 0.016 0.000 1.123 127 S CA 4.050 62.258 58.200 0.013 0.000 1.430 127 S CB -1.212 61.999 63.200 0.018 0.000 1.297 127 S HN 2.164 nan 8.310 nan 0.000 0.463 128 S N -1.353 114.359 115.700 0.020 0.000 2.317 128 S HA 0.646 5.116 4.470 0.000 0.000 0.208 128 S C 0.238 174.856 174.600 0.031 0.000 0.849 128 S CA 0.950 59.165 58.200 0.026 0.000 1.042 128 S CB -0.543 62.668 63.200 0.020 0.000 1.316 128 S HN 2.181 nan 8.310 nan 0.000 0.386 129 D N -0.352 120.071 120.400 0.038 0.000 4.146 129 D HA 0.256 4.896 4.640 0.000 0.000 0.183 129 D C 1.001 177.336 176.300 0.059 0.000 0.909 129 D CA 1.826 55.852 54.000 0.044 0.000 2.192 129 D CB -2.022 38.799 40.800 0.035 0.000 1.146 129 D HN 2.166 nan 8.370 nan 0.000 0.456 130 K N 0.276 120.710 120.400 0.057 0.000 2.185 130 K HA 0.802 5.122 4.320 0.000 0.000 0.271 130 K C 0.602 177.253 176.600 0.086 0.000 1.013 130 K CA 0.926 57.258 56.287 0.074 0.000 0.943 130 K CB 1.153 33.686 32.500 0.055 0.000 0.998 130 K HN 2.096 nan 8.250 nan 0.000 0.468 131 S N -1.577 114.201 115.700 0.130 0.000 2.671 131 S HA 0.775 5.245 4.470 0.000 0.000 0.277 131 S C -0.377 174.358 174.600 0.225 0.000 1.165 131 S CA 0.029 58.320 58.200 0.151 0.000 0.822 131 S CB 0.846 64.138 63.200 0.153 0.000 1.150 131 S HN 1.788 nan 8.310 nan 0.000 0.479 132 V N -2.628 117.426 119.914 0.233 0.000 3.102 132 V HA 0.897 5.018 4.120 0.000 0.000 0.312 132 V C -0.694 175.606 176.094 0.344 0.000 1.135 132 V CA -0.951 61.550 62.300 0.334 0.000 1.022 132 V CB 0.958 32.931 31.823 0.250 0.000 1.056 132 V HN 1.212 nan 8.190 nan 0.000 0.436 133 C N 2.552 122.113 119.300 0.436 0.000 2.379 133 C HA 0.806 5.267 4.460 0.000 0.000 0.323 133 C C -0.337 174.989 174.990 0.561 0.000 1.262 133 C CA -0.418 58.862 59.018 0.437 0.000 1.581 133 C CB 0.507 28.490 27.740 0.405 0.000 2.221 133 C HN 0.931 nan 8.230 nan 0.000 0.497 134 L N 3.984 125.478 121.223 0.451 0.000 2.316 134 L HA 0.598 4.938 4.340 0.000 0.000 0.280 134 L C -0.816 176.203 176.870 0.248 0.000 1.006 134 L CA -0.182 54.889 54.840 0.386 0.000 0.836 134 L CB 0.387 42.635 42.059 0.315 0.000 1.221 134 L HN 0.639 nan 8.230 nan 0.000 0.418 135 F N 4.866 124.693 119.950 -0.204 0.000 2.424 135 F HA 0.662 5.189 4.527 0.000 0.000 0.356 135 F C 0.021 175.828 175.800 0.012 0.000 1.110 135 F CA -0.071 57.628 58.000 -0.502 0.000 1.161 135 F CB 0.827 38.953 39.000 -1.457 0.000 1.115 135 F HN 0.597 nan 8.300 nan 0.000 0.507 136 T N 3.913 118.432 114.554 -0.059 0.000 2.843 136 T HA 0.379 4.729 4.350 0.000 0.000 0.302 136 T C -0.776 173.834 174.700 -0.150 0.000 1.232 136 T CA -0.322 61.721 62.100 -0.095 0.000 1.009 136 T CB 1.047 69.961 68.868 0.077 0.000 1.254 136 T HN 0.580 nan 8.240 nan 0.000 0.504 137 D N 0.105 120.321 120.400 -0.307 0.000 3.079 137 D HA -0.136 4.504 4.640 0.000 0.000 0.214 137 D C -0.010 176.149 176.300 -0.234 0.000 1.145 137 D CA 1.402 55.273 54.000 -0.215 0.000 0.958 137 D CB -2.138 38.681 40.800 0.032 0.000 1.117 137 D HN 0.540 nan 8.370 nan 0.000 0.416 138 F N 0.987 120.746 119.950 -0.319 0.000 2.406 138 F HA 0.457 4.985 4.527 0.000 0.000 0.327 138 F C 1.113 176.812 175.800 -0.168 0.000 1.153 138 F CA -1.205 56.645 58.000 -0.250 0.000 1.218 138 F CB 0.488 39.247 39.000 -0.402 0.000 1.215 138 F HN -0.201 nan 8.300 nan 0.000 0.570 139 D N -0.043 120.398 120.400 0.068 0.000 2.411 139 D HA 0.156 4.796 4.640 0.000 0.000 0.251 139 D C 0.517 176.872 176.300 0.091 0.000 1.201 139 D CA -0.800 53.199 54.000 -0.000 0.000 0.996 139 D CB 0.867 41.671 40.800 0.007 0.000 1.101 139 D HN 0.500 nan 8.370 nan 0.000 0.504 140 S N -1.315 114.404 115.700 0.030 0.000 2.561 140 S HA -0.023 4.447 4.470 0.000 0.000 0.225 140 S C 1.929 176.583 174.600 0.091 0.000 0.977 140 S CA 0.943 59.181 58.200 0.063 0.000 0.926 140 S CB -0.518 62.687 63.200 0.008 0.000 0.769 140 S HN 0.632 nan 8.310 nan 0.000 0.533 141 Q N 0.818 120.669 119.800 0.084 0.000 2.436 141 Q HA 0.054 4.394 4.340 0.000 0.000 0.209 141 Q C 1.015 177.071 176.000 0.093 0.000 0.965 141 Q CA 0.911 56.759 55.803 0.075 0.000 0.910 141 Q CB -0.870 27.904 28.738 0.058 0.000 0.980 141 Q HN 0.450 nan 8.270 nan 0.000 0.491 142 T N 2.054 116.693 114.554 0.142 0.000 2.771 142 T HA 0.406 4.757 4.350 0.000 0.000 0.291 142 T C -0.377 174.372 174.700 0.083 0.000 0.954 142 T CA -0.707 61.456 62.100 0.105 0.000 1.045 142 T CB 0.580 69.501 68.868 0.089 0.000 0.917 142 T HN 0.496 nan 8.240 nan 0.000 0.484 143 N N 1.881 120.607 118.700 0.044 0.000 2.456 143 N HA 0.447 5.187 4.740 0.000 0.000 0.296 143 N C -0.872 174.653 175.510 0.025 0.000 1.102 143 N CA -0.530 52.549 53.050 0.050 0.000 0.924 143 N CB 1.952 40.469 38.487 0.050 0.000 1.186 143 N HN 0.249 nan 8.380 nan 0.000 0.492 144 V N 1.410 121.358 119.914 0.057 0.000 2.350 144 V HA 0.254 4.374 4.120 0.000 0.000 0.276 144 V C 0.368 176.522 176.094 0.099 0.000 1.028 144 V CA -0.444 61.915 62.300 0.098 0.000 0.860 144 V CB 1.091 33.013 31.823 0.166 0.000 0.990 144 V HN 0.587 nan 8.190 nan 0.000 0.453 145 S N 3.867 119.617 115.700 0.083 0.000 2.646 145 S HA 0.443 4.913 4.470 0.000 0.000 0.276 145 S C -0.119 174.510 174.600 0.049 0.000 1.222 145 S CA -0.579 57.652 58.200 0.052 0.000 1.014 145 S CB 1.372 64.586 63.200 0.024 0.000 0.991 145 S HN 0.761 nan 8.310 nan 0.000 0.533 146 Q N 0.623 120.435 119.800 0.020 0.000 2.249 146 Q HA 0.358 4.698 4.340 0.000 0.000 0.226 146 Q C -0.080 175.895 176.000 -0.041 0.000 0.983 146 Q CA -0.292 55.506 55.803 -0.007 0.000 0.930 146 Q CB 1.061 29.793 28.738 -0.009 0.000 1.193 146 Q HN 0.611 nan 8.270 nan 0.000 0.508 147 S N -0.720 114.930 115.700 -0.083 0.000 2.610 147 S HA 0.346 4.816 4.470 0.000 0.000 0.273 147 S C 0.640 175.183 174.600 -0.094 0.000 1.274 147 S CA 0.132 58.270 58.200 -0.103 0.000 1.023 147 S CB 1.086 64.189 63.200 -0.162 0.000 0.962 147 S HN 0.628 nan 8.310 nan 0.000 0.523 148 K N 1.885 122.235 120.400 -0.083 0.000 2.418 148 K HA 0.113 4.434 4.320 0.000 0.000 0.195 148 K C 0.423 176.967 176.600 -0.093 0.000 1.035 148 K CA 0.792 57.035 56.287 -0.074 0.000 1.003 148 K CB -0.371 32.095 32.500 -0.056 0.000 0.793 148 K HN 0.770 nan 8.250 nan 0.000 0.494 149 D N 0.620 120.945 120.400 -0.124 0.000 2.347 149 D HA 0.061 4.701 4.640 0.000 0.000 0.235 149 D C 0.712 176.879 176.300 -0.222 0.000 1.149 149 D CA 0.374 54.281 54.000 -0.154 0.000 0.850 149 D CB 1.496 42.201 40.800 -0.157 0.000 1.061 149 D HN 0.288 nan 8.370 nan 0.000 0.487 150 S N 2.091 117.677 115.700 -0.189 0.000 2.603 150 S HA -0.059 4.412 4.470 0.000 0.000 0.229 150 S C 0.908 175.303 174.600 -0.340 0.000 0.972 150 S CA 0.206 58.283 58.200 -0.204 0.000 0.935 150 S CB 0.329 63.468 63.200 -0.101 0.000 0.769 150 S HN 0.466 nan 8.310 nan 0.000 0.536 151 D N 1.017 121.172 120.400 -0.409 0.000 2.349 151 D HA 0.191 4.832 4.640 0.000 0.000 0.214 151 D C -0.427 175.273 176.300 -1.001 0.000 1.063 151 D CA 0.241 53.889 54.000 -0.587 0.000 0.847 151 D CB 0.812 41.428 40.800 -0.306 0.000 0.933 151 D HN 0.258 nan 8.370 nan 0.000 0.513 152 V N 1.922 121.288 119.914 -0.914 0.000 2.370 152 V HA 0.195 4.315 4.120 0.000 0.000 0.283 152 V C -0.763 174.714 176.094 -1.028 0.000 1.023 152 V CA -0.667 61.075 62.300 -0.929 0.000 0.857 152 V CB 0.847 32.367 31.823 -0.506 0.000 0.985 152 V HN -0.045 nan 8.190 nan 0.000 0.443 153 Y N 5.221 125.010 120.300 -0.851 0.000 2.331 153 Y HA 0.719 5.270 4.550 0.001 0.000 0.338 153 Y C 0.069 175.451 175.900 -0.864 0.000 0.992 153 Y CA -1.070 56.409 58.100 -1.034 0.000 1.121 153 Y CB 1.301 38.657 38.460 -1.841 0.000 1.184 153 Y HN 0.425 nan 8.280 nan 0.000 0.469 154 I N 3.374 123.764 120.570 -0.300 0.000 2.500 154 I HA 0.252 4.422 4.170 0.000 0.000 0.286 154 I C -0.162 176.015 176.117 0.101 0.000 1.063 154 I CA -0.812 60.455 61.300 -0.054 0.000 1.062 154 I CB 2.119 40.097 38.000 -0.037 0.000 1.223 154 I HN 0.657 nan 8.210 nan 0.000 0.435 155 T N 0.331 115.039 114.554 0.258 0.000 2.828 155 T HA 0.256 4.606 4.350 0.000 0.000 0.290 155 T C -0.100 174.744 174.700 0.240 0.000 1.019 155 T CA -0.580 61.680 62.100 0.266 0.000 1.031 155 T CB 1.718 70.783 68.868 0.329 0.000 1.001 155 T HN 0.446 nan 8.240 nan 0.000 0.531 156 D N 0.083 120.600 120.400 0.195 0.000 2.377 156 D HA 0.191 4.831 4.640 0.000 0.000 0.245 156 D C 0.264 176.689 176.300 0.209 0.000 1.196 156 D CA -0.596 53.514 54.000 0.182 0.000 0.962 156 D CB 0.676 41.560 40.800 0.140 0.000 1.127 156 D HN 0.731 nan 8.370 nan 0.000 0.471 157 K N -0.223 120.306 120.400 0.216 0.000 2.355 157 K HA 0.338 4.658 4.320 0.000 0.000 0.270 157 K C -0.828 175.854 176.600 0.137 0.000 1.003 157 K CA -0.620 55.811 56.287 0.240 0.000 0.957 157 K CB 0.726 33.431 32.500 0.342 0.000 0.939 157 K HN 0.218 nan 8.250 nan 0.000 0.482 158 C N 2.678 122.029 119.300 0.085 0.000 2.608 158 C HA 0.353 4.813 4.460 0.000 0.000 0.325 158 C C -0.889 174.083 174.990 -0.029 0.000 1.147 158 C CA -0.622 58.420 59.018 0.040 0.000 1.359 158 C CB 1.355 29.131 27.740 0.060 0.000 1.912 158 C HN 0.682 nan 8.230 nan 0.000 0.466 159 V N 6.976 126.864 119.914 -0.043 0.000 2.383 159 V HA 0.426 4.546 4.120 0.000 0.000 0.275 159 V C 0.098 176.154 176.094 -0.063 0.000 1.036 159 V CA -0.313 61.932 62.300 -0.092 0.000 0.889 159 V CB 0.847 32.612 31.823 -0.097 0.000 0.985 159 V HN 0.731 nan 8.190 nan 0.000 0.459 160 L N 2.017 123.198 121.223 -0.070 0.000 2.352 160 L HA 0.870 5.210 4.340 0.000 0.000 0.269 160 L C -0.335 176.510 176.870 -0.041 0.000 1.034 160 L CA -0.184 54.638 54.840 -0.031 0.000 0.806 160 L CB 1.114 43.174 42.059 0.002 0.000 1.244 160 L HN 0.437 nan 8.230 nan 0.000 0.447 161 D N 2.405 122.800 120.400 -0.008 0.000 2.473 161 D HA 0.375 5.015 4.640 0.000 0.000 0.253 161 D C -1.168 175.159 176.300 0.044 0.000 1.233 161 D CA -0.226 53.773 54.000 -0.002 0.000 0.908 161 D CB 1.287 42.078 40.800 -0.015 0.000 1.170 161 D HN 0.693 nan 8.370 nan 0.000 0.558 162 M N 4.663 124.327 119.600 0.107 0.000 2.261 162 M HA 0.228 4.708 4.480 0.000 0.000 0.349 162 M C 1.622 177.972 176.300 0.084 0.000 1.305 162 M CA -0.634 54.732 55.300 0.111 0.000 1.240 162 M CB 1.125 33.828 32.600 0.172 0.000 1.394 162 M HN 0.082 nan 8.290 nan 0.000 0.438 163 R N 0.804 121.332 120.500 0.046 0.000 2.083 163 R HA -0.128 4.212 4.340 0.000 0.000 0.237 163 R C 2.209 178.527 176.300 0.030 0.000 1.137 163 R CA 2.088 58.207 56.100 0.032 0.000 0.951 163 R CB -0.906 29.405 30.300 0.018 0.000 0.851 163 R HN 0.745 nan 8.270 nan 0.000 0.434 164 S N -0.290 115.423 115.700 0.023 0.000 2.474 164 S HA -0.039 4.431 4.470 0.000 0.000 0.235 164 S C 1.794 176.404 174.600 0.016 0.000 0.997 164 S CA 0.907 59.115 58.200 0.013 0.000 0.949 164 S CB -0.021 63.180 63.200 0.003 0.000 0.766 164 S HN 0.243 nan 8.310 nan 0.000 0.517 165 M N 0.776 120.397 119.600 0.034 0.000 2.313 165 M HA 0.223 4.703 4.480 0.000 0.000 0.273 165 M C -0.173 176.186 176.300 0.100 0.000 1.049 165 M CA 0.062 55.388 55.300 0.042 0.000 1.004 165 M CB 0.270 32.870 32.600 -0.000 0.000 1.461 165 M HN 0.142 nan 8.290 nan 0.000 0.514 166 D N 1.395 121.849 120.400 0.090 0.000 2.751 166 D HA -0.224 4.416 4.640 0.000 0.000 0.233 166 D C -1.050 175.328 176.300 0.130 0.000 1.149 166 D CA 0.873 54.922 54.000 0.081 0.000 0.682 166 D CB -0.654 40.178 40.800 0.054 0.000 1.068 166 D HN 0.314 nan 8.370 nan 0.000 0.429 167 F N 1.013 120.946 119.950 -0.028 0.000 2.477 167 F HA 0.440 4.967 4.527 0.000 0.000 0.335 167 F C -0.441 175.333 175.800 -0.044 0.000 1.130 167 F CA -0.700 57.279 58.000 -0.035 0.000 0.948 167 F CB 1.013 39.993 39.000 -0.034 0.000 1.154 167 F HN -0.309 nan 8.300 nan 0.000 0.439 168 K N 3.955 123.963 120.400 -0.653 0.000 2.164 168 K HA 0.683 5.003 4.320 0.000 0.000 0.258 168 K C -1.054 175.040 176.600 -0.845 0.000 0.951 168 K CA -0.857 55.105 56.287 -0.541 0.000 0.844 168 K CB 1.958 34.266 32.500 -0.320 0.000 1.099 168 K HN 0.665 nan 8.250 nan 0.000 0.435 169 S N 1.164 116.557 115.700 -0.511 0.000 2.540 169 S HA 0.370 4.840 4.470 0.000 0.000 0.275 169 S C -0.905 173.478 174.600 -0.362 0.000 1.123 169 S CA -1.113 56.823 58.200 -0.439 0.000 0.907 169 S CB 1.027 64.095 63.200 -0.221 0.000 1.081 169 S HN 0.620 nan 8.310 nan 0.000 0.476 170 N N 1.044 119.413 118.700 -0.552 0.000 2.513 170 N HA 0.705 5.446 4.740 0.000 0.000 0.274 170 N C -0.468 174.648 175.510 -0.656 0.000 1.189 170 N CA -0.227 52.404 53.050 -0.698 0.000 0.975 170 N CB 1.122 38.804 38.487 -1.341 0.000 1.157 170 N HN 0.903 nan 8.380 nan 0.000 0.465 171 S N -0.494 115.023 115.700 -0.304 0.000 2.587 171 S HA 0.812 5.282 4.470 0.000 0.000 0.269 171 S C -1.647 173.076 174.600 0.205 0.000 1.154 171 S CA -1.038 57.152 58.200 -0.016 0.000 0.824 171 S CB 1.578 64.793 63.200 0.025 0.000 1.118 171 S HN 0.678 nan 8.310 nan 0.000 0.462 172 A N 0.797 123.792 122.820 0.292 0.000 2.515 172 A HA 0.812 5.132 4.320 0.000 0.000 0.298 172 A C -1.246 176.634 177.584 0.494 0.000 1.059 172 A CA -0.788 51.475 52.037 0.376 0.000 0.698 172 A CB 1.680 20.936 19.000 0.427 0.000 1.289 172 A HN 1.286 nan 8.150 nan 0.000 0.404 173 V N 0.813 121.043 119.914 0.527 0.000 2.513 173 V HA 0.818 4.938 4.120 0.000 0.000 0.299 173 V C 0.394 176.882 176.094 0.658 0.000 1.035 173 V CA -0.088 62.569 62.300 0.595 0.000 0.889 173 V CB 1.486 33.583 31.823 0.457 0.000 0.988 173 V HN 1.466 nan 8.190 nan 0.000 0.440 174 A N 4.315 127.503 122.820 0.613 0.000 2.386 174 A HA 1.000 5.320 4.320 0.000 0.000 0.311 174 A C -1.304 176.628 177.584 0.580 0.000 1.068 174 A CA -0.610 51.634 52.037 0.345 0.000 0.743 174 A CB 1.475 20.363 19.000 -0.187 0.000 1.258 174 A HN 1.297 nan 8.150 nan 0.000 0.429 175 W N 0.340 121.653 121.300 0.022 0.000 3.074 175 W HA 0.815 5.475 4.660 0.000 0.000 0.332 175 W C -0.795 175.370 176.519 -0.591 0.000 1.253 175 W CA -0.515 56.746 57.345 -0.140 0.000 1.180 175 W CB 1.090 30.579 29.460 0.049 0.000 1.445 175 W HN 1.098 nan 8.180 nan 0.000 0.573 176 S N 0.152 115.518 115.700 -0.557 0.000 2.580 176 S HA 0.200 4.670 4.470 0.000 0.000 0.281 176 S C -1.007 173.484 174.600 -0.181 0.000 1.129 176 S CA -0.726 57.096 58.200 -0.630 0.000 0.862 176 S CB 0.958 63.375 63.200 -1.305 0.000 1.090 176 S HN 0.632 nan 8.310 nan 0.000 0.451 177 N N 1.503 120.167 118.700 -0.060 0.000 2.314 177 N HA 0.203 4.943 4.740 0.000 0.000 0.200 177 N C 0.820 176.338 175.510 0.013 0.000 1.135 177 N CA -0.100 52.966 53.050 0.027 0.000 0.835 177 N CB 0.214 38.735 38.487 0.057 0.000 0.989 177 N HN 0.386 nan 8.380 nan 0.000 0.478 178 K N 0.029 120.419 120.400 -0.017 0.000 2.551 178 K HA 0.100 4.420 4.320 0.000 0.000 0.192 178 K C 0.404 177.038 176.600 0.056 0.000 1.027 178 K CA 0.092 56.382 56.287 0.005 0.000 1.059 178 K CB 0.136 32.621 32.500 -0.026 0.000 0.831 178 K HN 0.071 nan 8.250 nan 0.000 0.508 179 S N 0.853 116.604 115.700 0.083 0.000 1.637 179 S HA -0.228 4.242 4.470 0.000 0.000 0.232 179 S C 0.938 175.587 174.600 0.081 0.000 0.808 179 S CA 2.142 60.387 58.200 0.074 0.000 1.437 179 S CB -1.093 62.133 63.200 0.043 0.000 1.838 179 S HN 0.790 nan 8.310 nan 0.000 0.525 180 D N 1.624 122.067 120.400 0.071 0.000 2.319 180 D HA 0.123 4.764 4.640 0.000 0.000 0.230 180 D C 0.133 176.478 176.300 0.074 0.000 1.094 180 D CA -0.188 53.841 54.000 0.049 0.000 0.856 180 D CB -0.464 40.348 40.800 0.020 0.000 0.915 180 D HN 0.495 nan 8.370 nan 0.000 0.517 181 F N 1.901 121.831 119.950 -0.032 0.000 2.420 181 F HA 0.488 5.016 4.527 0.000 0.000 0.352 181 F C -0.450 175.341 175.800 -0.015 0.000 1.108 181 F CA -0.668 57.307 58.000 -0.042 0.000 1.162 181 F CB 0.957 39.927 39.000 -0.051 0.000 1.118 181 F HN 0.051 nan 8.300 nan 0.000 0.510 182 A N 4.831 127.234 122.820 -0.696 0.000 2.539 182 A HA 0.427 4.747 4.320 0.000 0.000 0.296 182 A C 0.403 177.638 177.584 -0.581 0.000 1.073 182 A CA -0.625 51.110 52.037 -0.503 0.000 0.700 182 A CB 0.594 19.459 19.000 -0.225 0.000 1.296 182 A HN 0.938 nan 8.150 nan 0.000 0.405 183 C N 0.585 119.708 119.300 -0.295 0.000 2.403 183 C HA -0.073 4.387 4.460 0.000 0.000 0.277 183 C C 3.079 178.105 174.990 0.060 0.000 1.248 183 C CA 1.799 60.767 59.018 -0.084 0.000 1.762 183 C CB -1.509 26.267 27.740 0.060 0.000 2.014 183 C HN 0.969 nan 8.230 nan 0.000 0.486 184 A N 1.997 124.807 122.820 -0.017 0.000 1.978 184 A HA -0.220 4.100 4.320 0.000 0.000 0.220 184 A C 1.703 179.190 177.584 -0.162 0.000 1.170 184 A CA 2.363 54.320 52.037 -0.133 0.000 0.636 184 A CB -0.622 18.238 19.000 -0.235 0.000 0.810 184 A HN 0.843 nan 8.150 nan 0.000 0.448 185 N N -1.676 116.917 118.700 -0.179 0.000 2.184 185 N HA 0.375 5.115 4.740 0.000 0.000 0.206 185 N C 1.208 176.611 175.510 -0.178 0.000 1.151 185 N CA 0.858 53.809 53.050 -0.165 0.000 0.878 185 N CB -0.229 38.164 38.487 -0.157 0.000 1.014 185 N HN 0.213 nan 8.380 nan 0.000 0.512 186 A N 0.511 123.160 122.820 -0.286 0.000 1.917 186 A HA -0.025 4.295 4.320 0.000 0.000 0.219 186 A C 0.764 178.048 177.584 -0.499 0.000 1.182 186 A CA 1.038 52.826 52.037 -0.415 0.000 0.633 186 A CB -0.849 17.794 19.000 -0.596 0.000 0.819 186 A HN 0.340 nan 8.150 nan 0.000 0.448 187 F N -0.116 119.799 119.950 -0.059 0.000 2.837 187 F HA 0.221 4.748 4.527 0.000 0.000 0.298 187 F C 1.324 177.046 175.800 -0.130 0.000 1.161 187 F CA -0.529 57.396 58.000 -0.124 0.000 1.353 187 F CB -0.170 38.640 39.000 -0.317 0.000 0.951 187 F HN 0.077 nan 8.300 nan 0.000 0.508 188 N N 0.733 119.425 118.700 -0.014 0.000 2.272 188 N HA -0.176 4.565 4.740 0.000 0.000 0.185 188 N C 1.486 176.980 175.510 -0.027 0.000 1.014 188 N CA 0.948 53.979 53.050 -0.033 0.000 0.870 188 N CB -0.230 38.224 38.487 -0.057 0.000 0.975 188 N HN 0.340 nan 8.380 nan 0.000 0.433 189 N N 0.021 118.707 118.700 -0.023 0.000 2.459 189 N HA -0.015 4.725 4.740 0.000 0.000 0.181 189 N C -0.103 175.405 175.510 -0.003 0.000 1.046 189 N CA 0.389 53.428 53.050 -0.017 0.000 0.904 189 N CB 0.138 38.613 38.487 -0.020 0.000 0.964 189 N HN 0.070 nan 8.380 nan 0.000 0.444 190 S N 0.673 116.376 115.700 0.005 0.000 2.578 190 S HA 0.428 4.899 4.470 0.000 0.000 0.283 190 S C 0.452 175.032 174.600 -0.034 0.000 1.195 190 S CA -0.607 57.587 58.200 -0.009 0.000 1.050 190 S CB 1.714 64.905 63.200 -0.016 0.000 1.012 190 S HN 0.042 nan 8.310 nan 0.000 0.511 191 I N 4.274 124.831 120.570 -0.023 0.000 2.278 191 I HA 0.203 4.373 4.170 0.000 0.000 0.296 191 I C 0.256 176.360 176.117 -0.023 0.000 1.121 191 I CA -0.213 61.077 61.300 -0.018 0.000 1.267 191 I CB -0.186 37.814 38.000 -0.001 0.000 1.447 191 I HN 0.479 nan 8.210 nan 0.000 0.509 192 I N 4.928 125.466 120.570 -0.054 0.000 2.664 192 I HA 0.624 4.795 4.170 0.000 0.000 0.308 192 I C -2.483 173.653 176.117 0.031 0.000 0.984 192 I CA -2.457 58.810 61.300 -0.055 0.000 1.213 192 I CB 0.471 38.300 38.000 -0.284 0.000 1.379 192 I HN 0.172 nan 8.210 nan 0.000 0.501 193 P HA 0.217 nan 4.420 nan 0.000 0.268 193 P C 0.837 178.191 177.300 0.089 0.000 1.205 193 P CA 0.306 63.461 63.100 0.092 0.000 0.771 193 P CB 0.514 32.287 31.700 0.121 0.000 0.858 194 E N 2.491 122.735 120.200 0.074 0.000 2.130 194 E HA -0.241 4.109 4.350 0.000 0.000 0.196 194 E C 1.092 177.754 176.600 0.103 0.000 0.998 194 E CA 1.877 58.322 56.400 0.075 0.000 0.806 194 E CB -1.161 28.570 29.700 0.052 0.000 0.738 194 E HN 0.746 nan 8.360 nan 0.000 0.459 195 D N 0.129 120.590 120.400 0.101 0.000 2.352 195 D HA 0.024 4.665 4.640 0.000 0.000 0.236 195 D C -0.211 176.174 176.300 0.141 0.000 1.148 195 D CA 0.206 54.273 54.000 0.113 0.000 0.844 195 D CB -0.804 40.045 40.800 0.082 0.000 0.933 195 D HN 0.161 nan 8.370 nan 0.000 0.507 196 T N 1.602 116.247 114.554 0.152 0.000 2.867 196 T HA -0.013 4.337 4.350 0.000 0.000 0.297 196 T C -0.167 174.610 174.700 0.129 0.000 0.989 196 T CA -0.313 61.846 62.100 0.099 0.000 1.159 196 T CB 0.013 68.886 68.868 0.009 0.000 0.928 196 T HN 0.095 nan 8.240 nan 0.000 0.538 197 F N 5.091 124.962 119.950 -0.131 0.000 2.502 197 F HA 0.397 4.924 4.527 0.000 0.000 0.371 197 F C -0.841 174.778 175.800 -0.302 0.000 1.083 197 F CA -1.852 56.084 58.000 -0.107 0.000 1.174 197 F CB -0.418 38.532 39.000 -0.083 0.000 1.096 197 F HN 0.426 nan 8.300 nan 0.000 0.545 198 F N 7.421 127.179 119.950 -0.321 0.000 2.325 198 F HA 0.404 4.931 4.527 0.000 0.000 0.369 198 F C -1.941 173.480 175.800 -0.632 0.000 1.095 198 F CA -2.114 55.617 58.000 -0.450 0.000 1.082 198 F CB 0.519 39.397 39.000 -0.204 0.000 1.289 198 F HN 0.393 nan 8.300 nan 0.000 0.462 199 P HA 0.161 nan 4.420 nan 0.000 0.268 199 P C -0.000 177.231 177.300 -0.115 0.000 1.205 199 P CA 0.094 62.860 63.100 -0.557 0.000 0.771 199 P CB 0.882 32.365 31.700 -0.361 0.000 0.858 200 S N 0.000 115.707 115.700 0.012 0.000 2.498 200 S HA 0.000 4.470 4.470 0.000 0.000 0.327 200 S CA 0.000 58.227 58.200 0.044 0.000 1.107 200 S CB 0.000 63.227 63.200 0.045 0.000 0.593 200 S HN 0.000 nan 8.310 nan 0.000 0.517