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 2vlm_1_D DATA FIRST_RESID 3 DATA SEQUENCE QLLEQSPQFL SIQEGENLTV YcNSSSVFSS LQWYRQEPGE GPVLLVTVVT DATA SEQUENCE GGEVKKLKRL TFQFGDARKD SSLHITAAQP GDTGLYLcAG AGSQGNLIFG DATA SEQUENCE KGTKLSVKPN IQNPDPAVYQ LRDSKSSDKS VcLFTDFDSQ TNVXXXKDSD DATA SEQUENCE VYITDXXXXX XXXXXXXSNS 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.040 176.000 0.066 0.000 1.003 3 Q CA 0.000 55.851 55.803 0.080 0.000 1.022 3 Q CB 0.000 28.773 28.738 0.059 0.000 1.108 4 L N 2.063 123.325 121.223 0.064 0.000 2.528 4 L HA 0.553 4.893 4.340 0.000 0.000 0.267 4 L C -1.672 175.229 176.870 0.051 0.000 0.961 4 L CA -0.360 54.509 54.840 0.048 0.000 0.866 4 L CB 1.770 43.842 42.059 0.022 0.000 1.248 4 L HN 0.174 nan 8.230 nan 0.000 0.404 5 L N 4.470 125.739 121.223 0.077 0.000 2.298 5 L HA 0.579 4.919 4.340 0.000 0.000 0.284 5 L C -0.529 176.371 176.870 0.050 0.000 1.013 5 L CA -0.014 54.872 54.840 0.077 0.000 0.824 5 L CB 1.240 43.377 42.059 0.131 0.000 1.221 5 L HN 0.482 nan 8.230 nan 0.000 0.418 6 E N 4.089 124.312 120.200 0.038 0.000 2.179 6 E HA 0.428 4.778 4.350 0.000 0.000 0.275 6 E C -1.051 175.592 176.600 0.073 0.000 0.945 6 E CA -0.479 55.949 56.400 0.047 0.000 0.792 6 E CB 2.052 31.775 29.700 0.038 0.000 1.125 6 E HN 0.546 nan 8.360 nan 0.000 0.397 7 Q N 0.907 120.755 119.800 0.081 0.000 2.353 7 Q HA 0.540 4.880 4.340 0.000 0.000 0.268 7 Q C -0.998 175.076 176.000 0.125 0.000 1.045 7 Q CA -0.649 55.232 55.803 0.130 0.000 0.811 7 Q CB 2.325 31.141 28.738 0.129 0.000 1.305 7 Q HN 0.293 nan 8.270 nan 0.000 0.447 8 S N 2.422 118.237 115.700 0.192 0.000 2.548 8 S HA 0.576 5.046 4.470 0.000 0.000 0.276 8 S C -2.610 172.127 174.600 0.229 0.000 1.129 8 S CA -1.067 57.241 58.200 0.180 0.000 0.931 8 S CB 1.899 65.214 63.200 0.191 0.000 1.068 8 S HN 0.423 nan 8.310 nan 0.000 0.480 9 P HA 0.250 nan 4.420 nan 0.000 0.276 9 P C -0.028 177.281 177.300 0.015 0.000 1.244 9 P CA -0.310 62.847 63.100 0.096 0.000 0.801 9 P CB 0.717 32.480 31.700 0.106 0.000 1.006 10 Q N 0.055 119.813 119.800 -0.071 0.000 2.084 10 Q HA -0.033 4.307 4.340 0.000 0.000 0.202 10 Q C -0.005 175.612 176.000 -0.639 0.000 0.978 10 Q CA 1.528 57.117 55.803 -0.357 0.000 0.844 10 Q CB -0.267 28.199 28.738 -0.454 0.000 0.898 10 Q HN 0.484 nan 8.270 nan 0.000 0.426 11 F N -0.586 119.415 119.950 0.085 0.000 2.565 11 F HA 0.518 5.045 4.527 0.000 0.000 0.313 11 F C -0.819 175.020 175.800 0.066 0.000 1.091 11 F CA -1.301 56.746 58.000 0.078 0.000 0.915 11 F CB 1.787 40.828 39.000 0.067 0.000 1.208 11 F HN -0.176 nan 8.300 nan 0.000 0.453 12 L N 2.073 123.442 121.223 0.243 0.000 2.482 12 L HA 0.615 4.955 4.340 0.000 0.000 0.269 12 L C -1.168 175.774 176.870 0.120 0.000 0.967 12 L CA -0.207 54.718 54.840 0.141 0.000 0.851 12 L CB 1.902 44.002 42.059 0.069 0.000 1.242 12 L HN 0.500 nan 8.230 nan 0.000 0.404 13 S N 5.888 121.648 115.700 0.099 0.000 2.478 13 S HA 0.896 5.366 4.470 0.000 0.000 0.312 13 S C -0.596 174.037 174.600 0.054 0.000 1.094 13 S CA -0.418 57.830 58.200 0.079 0.000 1.081 13 S CB 0.952 64.199 63.200 0.078 0.000 1.007 13 S HN 0.580 nan 8.310 nan 0.000 0.475 14 I N 0.040 120.633 120.570 0.040 0.000 3.006 14 I HA 0.534 4.705 4.170 0.000 0.000 0.306 14 I C -0.675 175.452 176.117 0.017 0.000 1.250 14 I CA -1.094 60.218 61.300 0.021 0.000 0.996 14 I CB 1.689 39.687 38.000 -0.004 0.000 1.261 14 I HN 0.430 nan 8.210 nan 0.000 0.442 15 Q N 2.612 122.419 119.800 0.012 0.000 2.352 15 Q HA 0.132 4.472 4.340 0.000 0.000 0.260 15 Q C -0.048 175.946 176.000 -0.009 0.000 0.976 15 Q CA -0.210 55.596 55.803 0.006 0.000 0.881 15 Q CB 0.915 29.657 28.738 0.007 0.000 1.235 15 Q HN 0.769 nan 8.270 nan 0.000 0.419 16 E N 1.755 121.948 120.200 -0.011 0.000 2.653 16 E HA -0.090 4.260 4.350 0.000 0.000 0.264 16 E C 0.528 177.114 176.600 -0.023 0.000 0.949 16 E CA 1.210 57.599 56.400 -0.019 0.000 0.953 16 E CB -0.072 29.617 29.700 -0.018 0.000 0.925 16 E HN 0.876 nan 8.360 nan 0.000 0.475 17 G N 3.644 112.425 108.800 -0.032 0.000 2.284 17 G HA2 -0.232 3.728 3.960 0.000 0.000 0.230 17 G HA3 -0.232 3.728 3.960 0.000 0.000 0.230 17 G C 0.030 174.907 174.900 -0.040 0.000 1.021 17 G CA 0.134 45.214 45.100 -0.032 0.000 0.619 17 G HN 0.592 nan 8.290 nan 0.000 0.510 18 E N 1.543 121.718 120.200 -0.042 0.000 2.404 18 E HA 0.274 4.624 4.350 0.000 0.000 0.261 18 E C 0.256 176.804 176.600 -0.088 0.000 1.074 18 E CA -0.170 56.201 56.400 -0.048 0.000 0.917 18 E CB 0.393 30.070 29.700 -0.037 0.000 0.965 18 E HN 0.439 nan 8.360 nan 0.000 0.433 19 N N 1.110 119.755 118.700 -0.091 0.000 2.476 19 N HA 0.536 5.276 4.740 0.000 0.000 0.275 19 N C -0.261 175.140 175.510 -0.181 0.000 1.190 19 N CA -0.461 52.481 53.050 -0.179 0.000 0.977 19 N CB 0.776 39.202 38.487 -0.101 0.000 1.200 19 N HN 0.283 nan 8.380 nan 0.000 0.515 20 L N -3.104 117.924 121.223 -0.325 0.000 2.622 20 L HA 0.750 5.091 4.340 0.000 0.000 0.258 20 L C -0.888 175.818 176.870 -0.274 0.000 0.996 20 L CA -0.676 54.028 54.840 -0.227 0.000 0.858 20 L CB 1.830 43.759 42.059 -0.216 0.000 1.449 20 L HN 0.303 nan 8.230 nan 0.000 0.411 21 T N 1.191 115.647 114.554 -0.164 0.000 2.921 21 T HA 0.738 5.088 4.350 0.000 0.000 0.297 21 T C -0.585 173.827 174.700 -0.479 0.000 1.013 21 T CA -0.398 61.539 62.100 -0.271 0.000 0.990 21 T CB 1.829 70.625 68.868 -0.121 0.000 1.023 21 T HN 1.025 nan 8.240 nan 0.000 0.447 22 V N 0.885 120.422 119.914 -0.628 0.000 3.046 22 V HA 0.881 5.001 4.120 0.000 0.000 0.316 22 V C -1.810 173.917 176.094 -0.612 0.000 1.104 22 V CA -1.041 60.956 62.300 -0.504 0.000 1.006 22 V CB 1.636 33.335 31.823 -0.205 0.000 1.058 22 V HN 0.861 nan 8.190 nan 0.000 0.440 23 Y N 0.553 120.999 120.300 0.244 0.000 2.512 23 Y HA 0.729 5.279 4.550 0.000 0.000 0.348 23 Y C -0.193 175.936 175.900 0.382 0.000 0.990 23 Y CA -0.587 57.698 58.100 0.308 0.000 1.033 23 Y CB 2.147 40.709 38.460 0.169 0.000 1.259 23 Y HN 0.971 nan 8.280 nan 0.000 0.461 24 c N 3.121 122.033 118.600 0.520 0.000 2.346 24 c HA 0.611 5.182 4.570 0.000 0.000 0.326 24 c C -1.271 172.931 174.090 0.186 0.000 1.224 24 c CA -0.787 55.685 56.329 0.239 0.000 1.408 24 c CB -0.986 41.511 42.510 -0.022 0.000 2.089 24 c HN 0.969 nan 8.230 nan 0.000 0.456 25 N N 3.084 121.848 118.700 0.107 0.000 2.354 25 N HA 0.537 5.277 4.740 0.000 0.000 0.287 25 N C -1.223 174.266 175.510 -0.034 0.000 1.016 25 N CA -0.172 52.904 53.050 0.043 0.000 0.871 25 N CB 1.934 40.445 38.487 0.039 0.000 1.299 25 N HN 0.591 nan 8.380 nan 0.000 0.482 26 S N 0.087 115.714 115.700 -0.121 0.000 2.503 26 S HA 0.288 4.758 4.470 0.000 0.000 0.301 26 S C 1.011 175.506 174.600 -0.175 0.000 1.087 26 S CA -0.716 57.347 58.200 -0.229 0.000 1.042 26 S CB 0.942 63.772 63.200 -0.617 0.000 1.043 26 S HN 0.628 nan 8.310 nan 0.000 0.489 27 S N 2.707 118.329 115.700 -0.131 0.000 2.419 27 S HA 0.010 4.481 4.470 0.000 0.000 0.233 27 S C 0.753 175.285 174.600 -0.113 0.000 1.016 27 S CA 0.715 58.861 58.200 -0.091 0.000 0.974 27 S CB -0.530 62.642 63.200 -0.047 0.000 0.786 27 S HN 0.956 nan 8.310 nan 0.000 0.492 28 S N 0.176 115.767 115.700 -0.181 0.000 2.570 28 S HA 0.692 5.162 4.470 0.000 0.000 0.286 28 S C -0.598 173.845 174.600 -0.262 0.000 1.099 28 S CA -0.998 57.113 58.200 -0.149 0.000 0.913 28 S CB 1.662 64.837 63.200 -0.042 0.000 1.085 28 S HN 0.100 nan 8.310 nan 0.000 0.480 29 V N 2.449 122.292 119.914 -0.118 0.000 2.585 29 V HA 0.212 4.332 4.120 0.000 0.000 0.296 29 V C -0.349 175.815 176.094 0.115 0.000 1.035 29 V CA 0.235 62.492 62.300 -0.072 0.000 1.084 29 V CB -0.639 31.172 31.823 -0.022 0.000 0.953 29 V HN 0.788 nan 8.190 nan 0.000 0.483 30 F N 2.302 122.312 119.950 0.098 0.000 2.422 30 F HA 0.234 4.762 4.527 0.000 0.000 0.333 30 F C 1.592 177.509 175.800 0.195 0.000 1.095 30 F CA -0.809 57.282 58.000 0.152 0.000 1.038 30 F CB 2.034 41.161 39.000 0.212 0.000 1.156 30 F HN 0.553 nan 8.300 nan 0.000 0.483 31 S N 0.934 116.816 115.700 0.302 0.000 2.368 31 S HA -0.095 4.375 4.470 0.000 0.000 0.224 31 S C 0.375 175.119 174.600 0.240 0.000 1.029 31 S CA 1.016 59.335 58.200 0.198 0.000 0.988 31 S CB -0.127 63.125 63.200 0.085 0.000 0.838 31 S HN 0.680 nan 8.310 nan 0.000 0.462 32 S N -0.729 115.060 115.700 0.148 0.000 2.596 32 S HA 0.736 5.206 4.470 0.000 0.000 0.270 32 S C -1.349 173.125 174.600 -0.211 0.000 1.155 32 S CA -0.995 57.192 58.200 -0.021 0.000 0.827 32 S CB 1.768 64.918 63.200 -0.083 0.000 1.130 32 S HN 0.233 nan 8.310 nan 0.000 0.467 33 L N 0.662 121.616 121.223 -0.449 0.000 2.422 33 L HA 0.717 5.057 4.340 0.000 0.000 0.264 33 L C -1.707 174.896 176.870 -0.444 0.000 0.984 33 L CA -0.369 54.195 54.840 -0.460 0.000 0.819 33 L CB 2.214 43.956 42.059 -0.529 0.000 1.330 33 L HN 0.869 nan 8.230 nan 0.000 0.410 34 Q N 2.346 121.884 119.800 -0.438 0.000 2.377 34 Q HA 0.518 4.858 4.340 0.000 0.000 0.271 34 Q C -1.941 173.788 176.000 -0.452 0.000 1.077 34 Q CA 0.033 55.592 55.803 -0.407 0.000 0.820 34 Q CB 2.292 30.829 28.738 -0.334 0.000 1.347 34 Q HN 0.487 nan 8.270 nan 0.000 0.444 35 W N 1.605 122.671 121.300 -0.389 0.000 2.632 35 W HA 0.601 5.261 4.660 0.000 0.000 0.328 35 W C -1.018 175.309 176.519 -0.320 0.000 1.044 35 W CA -0.336 56.898 57.345 -0.185 0.000 1.225 35 W CB 1.160 30.579 29.460 -0.069 0.000 1.396 35 W HN 0.525 nan 8.180 nan 0.000 0.499 36 Y N 1.456 121.930 120.300 0.289 0.000 2.499 36 Y HA 0.549 5.099 4.550 0.000 0.000 0.347 36 Y C -0.002 175.951 175.900 0.087 0.000 0.987 36 Y CA -1.578 56.620 58.100 0.163 0.000 1.044 36 Y CB 2.047 40.598 38.460 0.152 0.000 1.245 36 Y HN 0.235 nan 8.280 nan 0.000 0.461 37 R N 2.312 122.858 120.500 0.077 0.000 2.494 37 R HA 0.426 4.766 4.340 0.000 0.000 0.305 37 R C -1.392 174.846 176.300 -0.103 0.000 0.959 37 R CA -0.619 55.325 56.100 -0.261 0.000 0.864 37 R CB 1.520 31.561 30.300 -0.432 0.000 1.159 37 R HN 0.860 nan 8.270 nan 0.000 0.446 38 Q N 3.219 122.944 119.800 -0.126 0.000 2.337 38 Q HA 0.217 4.557 4.340 0.000 0.000 0.270 38 Q C -1.063 174.911 176.000 -0.044 0.000 1.043 38 Q CA -0.799 54.975 55.803 -0.048 0.000 0.794 38 Q CB 1.807 30.532 28.738 -0.021 0.000 1.281 38 Q HN 0.555 nan 8.270 nan 0.000 0.446 39 E N 3.371 123.559 120.200 -0.021 0.000 2.319 39 E HA 0.339 4.689 4.350 0.000 0.000 0.268 39 E C -2.378 174.227 176.600 0.009 0.000 1.050 39 E CA -2.146 54.255 56.400 0.001 0.000 0.878 39 E CB 0.493 30.197 29.700 0.006 0.000 1.066 39 E HN 0.472 nan 8.360 nan 0.000 0.406 40 P HA -0.032 nan 4.420 nan 0.000 0.260 40 P C 0.486 177.796 177.300 0.016 0.000 1.172 40 P CA 1.121 64.237 63.100 0.027 0.000 0.760 40 P CB 0.153 31.876 31.700 0.039 0.000 0.773 41 G N 1.853 110.658 108.800 0.009 0.000 2.258 41 G HA2 -0.268 3.692 3.960 0.000 0.000 0.274 41 G HA3 -0.268 3.692 3.960 0.000 0.000 0.274 41 G C 0.024 174.921 174.900 -0.005 0.000 1.021 41 G CA 0.039 45.140 45.100 0.001 0.000 0.798 41 G HN 0.559 nan 8.290 nan 0.000 0.507 42 E N -1.250 118.944 120.200 -0.008 0.000 2.393 42 E HA 0.607 4.957 4.350 0.000 0.000 0.265 42 E C 0.552 177.139 176.600 -0.022 0.000 0.941 42 E CA -0.629 55.765 56.400 -0.011 0.000 0.801 42 E CB 1.512 31.210 29.700 -0.003 0.000 1.313 42 E HN 0.337 nan 8.360 nan 0.000 0.435 43 G N 1.581 110.370 108.800 -0.019 0.000 2.372 43 G HA2 0.380 4.340 3.960 0.000 0.000 0.283 43 G HA3 0.380 4.340 3.960 0.000 0.000 0.283 43 G C -2.471 172.424 174.900 -0.010 0.000 1.177 43 G CA -0.996 44.086 45.100 -0.029 0.000 0.842 43 G HN 0.164 nan 8.290 nan 0.000 0.503 44 P HA 0.106 nan 4.420 nan 0.000 0.264 44 P C -0.300 177.095 177.300 0.159 0.000 1.183 44 P CA -0.122 63.004 63.100 0.043 0.000 0.763 44 P CB 0.920 32.582 31.700 -0.064 0.000 0.807 45 V N 4.922 124.951 119.914 0.191 0.000 2.398 45 V HA 0.158 4.278 4.120 0.000 0.000 0.286 45 V C 0.316 176.528 176.094 0.197 0.000 1.026 45 V CA -0.873 61.531 62.300 0.174 0.000 0.868 45 V CB 1.359 33.225 31.823 0.073 0.000 0.982 45 V HN 0.399 nan 8.190 nan 0.000 0.443 46 L N 5.496 126.787 121.223 0.114 0.000 2.513 46 L HA 0.168 4.508 4.340 0.000 0.000 0.272 46 L C 0.663 177.420 176.870 -0.189 0.000 1.187 46 L CA 0.979 55.650 54.840 -0.281 0.000 0.895 46 L CB 0.191 42.107 42.059 -0.239 0.000 1.147 46 L HN 0.625 nan 8.230 nan 0.000 0.483 47 L N 4.851 125.928 121.223 -0.244 0.000 2.388 47 L HA 0.355 4.695 4.340 0.000 0.000 0.209 47 L C 0.071 176.762 176.870 -0.297 0.000 1.061 47 L CA 0.092 54.857 54.840 -0.126 0.000 0.834 47 L CB 0.325 42.416 42.059 0.054 0.000 1.029 47 L HN 0.496 nan 8.230 nan 0.000 0.473 48 V N -1.059 118.579 119.914 -0.459 0.000 3.177 48 V HA 0.351 4.471 4.120 0.000 0.000 0.287 48 V C -1.480 174.367 176.094 -0.412 0.000 1.465 48 V CA -0.428 61.556 62.300 -0.527 0.000 1.020 48 V CB 2.579 33.731 31.823 -1.118 0.000 1.152 48 V HN 0.051 nan 8.190 nan 0.000 0.448 49 T N 3.911 118.282 114.554 -0.305 0.000 2.807 49 T HA 0.672 5.022 4.350 0.000 0.000 0.279 49 T C -0.648 173.924 174.700 -0.213 0.000 0.993 49 T CA -0.400 61.545 62.100 -0.257 0.000 0.970 49 T CB 1.441 70.195 68.868 -0.189 0.000 0.950 49 T HN 1.035 nan 8.240 nan 0.000 0.441 50 V N 1.333 121.088 119.914 -0.265 0.000 2.513 50 V HA 0.754 4.874 4.120 0.000 0.000 0.299 50 V C 0.041 176.017 176.094 -0.196 0.000 1.035 50 V CA -0.627 61.547 62.300 -0.210 0.000 0.889 50 V CB 1.599 33.284 31.823 -0.230 0.000 0.988 50 V HN 0.657 nan 8.190 nan 0.000 0.440 51 V N 1.910 121.887 119.914 0.106 0.000 3.480 51 V HA 0.220 4.340 4.120 0.000 0.000 0.263 51 V C 0.725 177.024 176.094 0.343 0.000 1.442 51 V CA 1.023 63.441 62.300 0.196 0.000 1.053 51 V CB 0.952 32.824 31.823 0.082 0.000 0.846 51 V HN 1.015 nan 8.190 nan 0.000 0.440 52 T N 1.124 115.890 114.554 0.354 0.000 2.824 52 T HA 0.571 4.921 4.350 0.000 0.000 0.282 52 T C 0.373 175.163 174.700 0.150 0.000 0.993 52 T CA -0.196 62.022 62.100 0.196 0.000 0.967 52 T CB 1.543 70.483 68.868 0.119 0.000 0.960 52 T HN 0.339 nan 8.240 nan 0.000 0.441 53 G N 0.543 109.300 108.800 -0.072 0.000 2.265 53 G HA2 0.369 4.329 3.960 0.000 0.000 0.240 53 G HA3 0.369 4.329 3.960 0.000 0.000 0.240 53 G C 1.198 176.070 174.900 -0.047 0.000 1.270 53 G CA 0.309 45.280 45.100 -0.214 0.000 0.901 53 G HN 1.446 nan 8.290 nan 0.000 0.507 54 G N 1.305 110.101 108.800 -0.007 0.000 2.253 54 G HA2 -0.284 3.676 3.960 0.000 0.000 0.251 54 G HA3 -0.284 3.676 3.960 0.000 0.000 0.251 54 G C 0.515 175.478 174.900 0.106 0.000 0.998 54 G CA 0.573 45.703 45.100 0.050 0.000 0.621 54 G HN 1.030 nan 8.290 nan 0.000 0.524 55 E N 0.658 120.953 120.200 0.157 0.000 2.502 55 E HA 0.347 4.697 4.350 0.000 0.000 0.261 55 E C 0.544 177.248 176.600 0.173 0.000 0.974 55 E CA 0.328 56.827 56.400 0.165 0.000 0.936 55 E CB 0.626 30.448 29.700 0.203 0.000 0.926 55 E HN 1.100 nan 8.360 nan 0.000 0.459 56 V N 1.781 121.772 119.914 0.129 0.000 2.540 56 V HA 0.617 4.737 4.120 0.000 0.000 0.302 56 V C -0.905 175.264 176.094 0.124 0.000 1.035 56 V CA -0.903 61.472 62.300 0.126 0.000 0.873 56 V CB 1.744 33.614 31.823 0.078 0.000 0.992 56 V HN 0.629 nan 8.190 nan 0.000 0.428 57 K N 3.478 123.981 120.400 0.172 0.000 2.463 57 K HA 0.505 4.826 4.320 0.000 0.000 0.255 57 K C -0.800 175.917 176.600 0.195 0.000 0.942 57 K CA -0.500 55.897 56.287 0.183 0.000 0.814 57 K CB 1.779 34.407 32.500 0.215 0.000 1.122 57 K HN 0.876 nan 8.250 nan 0.000 0.425 58 K N 4.938 125.405 120.400 0.110 0.000 2.316 58 K HA 0.306 4.626 4.320 0.000 0.000 0.267 58 K C -1.166 175.485 176.600 0.086 0.000 1.025 58 K CA -0.751 55.573 56.287 0.061 0.000 0.896 58 K CB 0.585 33.095 32.500 0.016 0.000 1.124 58 K HN 0.330 nan 8.250 nan 0.000 0.451 59 L N 6.360 127.654 121.223 0.118 0.000 2.301 59 L HA 0.200 4.540 4.340 0.000 0.000 0.278 59 L C 0.268 177.168 176.870 0.049 0.000 1.022 59 L CA -0.019 54.890 54.840 0.116 0.000 0.854 59 L CB 0.437 42.625 42.059 0.215 0.000 1.226 59 L HN 0.819 nan 8.230 nan 0.000 0.429 60 K N 2.514 122.929 120.400 0.024 0.000 1.804 60 K HA -0.371 3.949 4.320 0.000 0.000 0.138 60 K C 0.899 177.482 176.600 -0.028 0.000 0.925 60 K CA 1.997 58.285 56.287 0.001 0.000 0.308 60 K CB -1.002 31.503 32.500 0.007 0.000 0.710 60 K HN 0.355 nan 8.250 nan 0.000 0.806 61 R N 0.778 121.252 120.500 -0.043 0.000 2.313 61 R HA 0.174 4.515 4.340 0.000 0.000 0.199 61 R C -0.272 175.939 176.300 -0.149 0.000 0.958 61 R CA 0.177 56.230 56.100 -0.079 0.000 1.047 61 R CB -0.154 30.102 30.300 -0.075 0.000 0.955 61 R HN 0.091 nan 8.270 nan 0.000 0.481 62 L N 0.292 121.409 121.223 -0.177 0.000 2.317 62 L HA 0.348 4.688 4.340 0.000 0.000 0.281 62 L C -0.032 176.537 176.870 -0.502 0.000 1.024 62 L CA -0.057 54.541 54.840 -0.403 0.000 0.810 62 L CB 1.956 43.779 42.059 -0.395 0.000 1.240 62 L HN -0.194 nan 8.230 nan 0.000 0.427 63 T N 3.393 117.551 114.554 -0.660 0.000 2.879 63 T HA 0.686 5.036 4.350 0.000 0.000 0.290 63 T C -0.823 173.477 174.700 -0.667 0.000 0.993 63 T CA -0.259 61.562 62.100 -0.465 0.000 0.975 63 T CB 0.694 69.459 68.868 -0.172 0.000 0.981 63 T HN 0.087 nan 8.240 nan 0.000 0.439 64 F N 1.719 121.630 119.950 -0.065 0.000 2.508 64 F HA 0.631 5.158 4.527 0.000 0.000 0.325 64 F C 0.377 176.197 175.800 0.033 0.000 1.090 64 F CA -1.004 56.957 58.000 -0.065 0.000 0.945 64 F CB 1.882 40.852 39.000 -0.051 0.000 1.156 64 F HN 0.317 nan 8.300 nan 0.000 0.463 65 Q N 2.348 122.307 119.800 0.264 0.000 2.356 65 Q HA 0.418 4.758 4.340 0.000 0.000 0.270 65 Q C -1.961 174.270 176.000 0.385 0.000 1.058 65 Q CA -0.789 55.171 55.803 0.262 0.000 0.802 65 Q CB 2.189 31.033 28.738 0.177 0.000 1.303 65 Q HN 0.610 nan 8.270 nan 0.000 0.444 66 F N 2.041 122.095 119.950 0.173 0.000 2.415 66 F HA 0.547 5.074 4.527 0.000 0.000 0.348 66 F C 0.490 176.356 175.800 0.109 0.000 1.119 66 F CA -0.908 57.184 58.000 0.153 0.000 1.069 66 F CB 1.107 40.181 39.000 0.123 0.000 1.124 66 F HN 0.657 nan 8.300 nan 0.000 0.472 67 G N 4.240 113.163 108.800 0.205 0.000 2.614 67 G HA2 -0.012 3.948 3.960 0.000 0.000 0.239 67 G HA3 -0.012 3.948 3.960 0.000 0.000 0.239 67 G C 0.739 175.555 174.900 -0.140 0.000 1.240 67 G CA -0.409 44.704 45.100 0.023 0.000 0.842 67 G HN 0.668 nan 8.290 nan 0.000 0.584 68 D N 1.406 121.754 120.400 -0.086 0.000 2.133 68 D HA -0.180 4.460 4.640 0.000 0.000 0.195 68 D C 2.511 178.706 176.300 -0.175 0.000 0.997 68 D CA 1.827 55.761 54.000 -0.110 0.000 0.840 68 D CB -0.189 40.575 40.800 -0.060 0.000 0.947 68 D HN 0.443 nan 8.370 nan 0.000 0.452 69 A N -0.125 122.596 122.820 -0.165 0.000 2.238 69 A HA 0.032 4.352 4.320 0.000 0.000 0.208 69 A C 0.825 178.257 177.584 -0.254 0.000 1.177 69 A CA 0.208 52.145 52.037 -0.166 0.000 0.804 69 A CB -0.294 18.640 19.000 -0.111 0.000 0.823 69 A HN 0.219 nan 8.150 nan 0.000 0.482 70 R N -1.785 118.437 120.500 -0.465 0.000 3.770 70 R HA -0.174 4.166 4.340 0.000 0.000 0.305 70 R C 0.203 176.340 176.300 -0.272 0.000 1.184 70 R CA 1.373 56.994 56.100 -0.798 0.000 0.823 70 R CB -1.866 28.047 30.300 -0.646 0.000 1.285 70 R HN 0.564 nan 8.270 nan 0.000 0.499 71 K N 0.300 120.597 120.400 -0.171 0.000 2.402 71 K HA 0.117 4.437 4.320 0.000 0.000 0.204 71 K C -0.633 175.941 176.600 -0.043 0.000 1.056 71 K CA 0.292 56.489 56.287 -0.151 0.000 1.069 71 K CB 0.735 33.141 32.500 -0.156 0.000 0.888 71 K HN 0.233 nan 8.250 nan 0.000 0.546 72 D N -0.558 119.908 120.400 0.110 0.000 2.859 72 D HA 0.209 4.849 4.640 0.000 0.000 0.223 72 D C -1.439 175.083 176.300 0.370 0.000 1.218 72 D CA -0.426 53.687 54.000 0.187 0.000 0.850 72 D CB 2.111 42.987 40.800 0.127 0.000 1.656 72 D HN -0.213 nan 8.370 nan 0.000 0.484 73 S N 0.368 116.313 115.700 0.408 0.000 2.540 73 S HA 0.736 5.206 4.470 0.000 0.000 0.275 73 S C -1.276 173.679 174.600 0.592 0.000 1.123 73 S CA -0.650 57.869 58.200 0.531 0.000 0.907 73 S CB 1.076 64.602 63.200 0.543 0.000 1.081 73 S HN 0.468 nan 8.310 nan 0.000 0.476 74 S N 3.761 119.720 115.700 0.432 0.000 2.537 74 S HA 0.792 5.262 4.470 0.000 0.000 0.301 74 S C -0.868 173.652 174.600 -0.134 0.000 1.092 74 S CA -0.798 57.488 58.200 0.144 0.000 1.048 74 S CB 1.384 64.622 63.200 0.063 0.000 1.053 74 S HN 0.780 nan 8.310 nan 0.000 0.501 75 L N 2.957 123.848 121.223 -0.554 0.000 2.376 75 L HA 0.529 4.869 4.340 0.000 0.000 0.275 75 L C -1.001 175.518 176.870 -0.586 0.000 0.987 75 L CA -0.458 53.898 54.840 -0.806 0.000 0.828 75 L CB 1.468 42.721 42.059 -1.344 0.000 1.249 75 L HN 0.976 nan 8.230 nan 0.000 0.409 76 H N 6.039 124.732 119.070 -0.629 0.000 2.529 76 H HA 0.496 5.053 4.556 0.000 0.000 0.348 76 H C -1.434 173.631 175.328 -0.439 0.000 1.079 76 H CA -0.663 55.115 56.048 -0.450 0.000 1.198 76 H CB 2.068 31.631 29.762 -0.331 0.000 1.521 76 H HN 0.581 nan 8.280 nan 0.000 0.514 77 I N 4.097 124.193 120.570 -0.790 0.000 2.406 77 I HA 0.103 4.273 4.170 0.000 0.000 0.290 77 I C 0.132 175.875 176.117 -0.623 0.000 0.999 77 I CA -0.521 60.439 61.300 -0.567 0.000 1.124 77 I CB 2.003 39.756 38.000 -0.412 0.000 1.289 77 I HN 0.495 nan 8.210 nan 0.000 0.441 78 T N 5.197 119.532 114.554 -0.365 0.000 2.806 78 T HA 0.432 4.782 4.350 0.000 0.000 0.290 78 T C 0.405 175.017 174.700 -0.147 0.000 0.966 78 T CA -0.060 61.913 62.100 -0.212 0.000 1.060 78 T CB 1.178 70.002 68.868 -0.074 0.000 0.927 78 T HN 0.853 nan 8.240 nan 0.000 0.485 79 A N 2.198 124.949 122.820 -0.115 0.000 2.251 79 A HA 0.081 4.401 4.320 0.000 0.000 0.283 79 A C 0.744 178.278 177.584 -0.083 0.000 1.415 79 A CA 0.089 52.079 52.037 -0.079 0.000 0.742 79 A CB -1.860 17.108 19.000 -0.052 0.000 1.151 79 A HN 1.501 nan 8.150 nan 0.000 0.354 80 A N 1.359 124.119 122.820 -0.099 0.000 2.531 80 A HA 0.458 4.779 4.320 0.000 0.000 0.236 80 A C 0.587 178.143 177.584 -0.048 0.000 1.062 80 A CA 0.920 52.905 52.037 -0.087 0.000 0.760 80 A CB 0.134 19.076 19.000 -0.097 0.000 0.995 80 A HN 0.919 nan 8.150 nan 0.000 0.501 81 Q N 1.953 121.735 119.800 -0.029 0.000 2.351 81 Q HA 0.344 4.684 4.340 0.000 0.000 0.273 81 Q C -1.926 174.076 176.000 0.003 0.000 1.077 81 Q CA -1.981 53.815 55.803 -0.013 0.000 0.843 81 Q CB 1.598 30.331 28.738 -0.008 0.000 1.367 81 Q HN 0.431 nan 8.270 nan 0.000 0.449 82 P HA -0.202 nan 4.420 nan 0.000 0.217 82 P C 0.982 178.300 177.300 0.030 0.000 1.151 82 P CA 1.608 64.717 63.100 0.015 0.000 0.849 82 P CB 0.061 31.763 31.700 0.005 0.000 0.787 83 G N -0.640 108.177 108.800 0.027 0.000 2.559 83 G HA2 -0.191 3.769 3.960 0.000 0.000 0.216 83 G HA3 -0.191 3.769 3.960 0.000 0.000 0.216 83 G C 0.972 175.911 174.900 0.064 0.000 1.126 83 G CA 0.464 45.587 45.100 0.038 0.000 0.778 83 G HN 0.209 nan 8.290 nan 0.000 0.543 84 D N 0.403 120.849 120.400 0.078 0.000 2.347 84 D HA 0.003 4.643 4.640 0.000 0.000 0.215 84 D C 1.140 177.575 176.300 0.224 0.000 0.976 84 D CA 0.364 54.454 54.000 0.150 0.000 0.884 84 D CB -0.220 40.631 40.800 0.086 0.000 0.915 84 D HN 0.066 nan 8.370 nan 0.000 0.526 85 T N 0.974 115.615 114.554 0.145 0.000 2.905 85 T HA 0.390 4.740 4.350 0.000 0.000 0.299 85 T C 0.701 175.497 174.700 0.161 0.000 1.024 85 T CA 0.709 62.902 62.100 0.155 0.000 1.151 85 T CB 0.785 69.712 68.868 0.098 0.000 0.987 85 T HN 0.313 nan 8.240 nan 0.000 0.535 86 G N 1.717 110.640 108.800 0.205 0.000 2.343 86 G HA2 0.353 4.313 3.960 0.000 0.000 0.289 86 G HA3 0.353 4.313 3.960 0.000 0.000 0.289 86 G C -2.151 172.842 174.900 0.156 0.000 1.295 86 G CA -1.083 44.077 45.100 0.099 0.000 0.869 86 G HN 0.741 nan 8.290 nan 0.000 0.522 87 L N 0.379 121.624 121.223 0.036 0.000 2.287 87 L HA 0.781 5.122 4.340 0.000 0.000 0.287 87 L C -1.240 175.651 176.870 0.035 0.000 1.022 87 L CA -0.920 53.993 54.840 0.121 0.000 0.814 87 L CB 0.776 42.889 42.059 0.090 0.000 1.217 87 L HN 0.485 nan 8.230 nan 0.000 0.420 88 Y N 5.817 126.229 120.300 0.187 0.000 2.367 88 Y HA 0.511 5.061 4.550 0.000 0.000 0.342 88 Y C -0.288 175.825 175.900 0.356 0.000 0.979 88 Y CA -0.353 57.923 58.100 0.293 0.000 1.161 88 Y CB 0.997 39.620 38.460 0.272 0.000 1.155 88 Y HN 0.419 nan 8.280 nan 0.000 0.503 89 L N 3.705 125.199 121.223 0.451 0.000 2.317 89 L HA 0.518 4.858 4.340 0.000 0.000 0.281 89 L C -0.477 176.517 176.870 0.207 0.000 1.024 89 L CA -0.750 54.296 54.840 0.344 0.000 0.810 89 L CB 1.547 43.818 42.059 0.354 0.000 1.240 89 L HN 0.646 nan 8.230 nan 0.000 0.427 90 c N 3.265 121.785 118.600 -0.133 0.000 2.355 90 c HA 0.921 5.492 4.570 0.000 0.000 0.332 90 c C 0.086 173.907 174.090 -0.449 0.000 1.255 90 c CA -0.288 55.686 56.329 -0.591 0.000 1.792 90 c CB 0.419 42.463 42.510 -0.776 0.000 2.300 90 c HN 0.908 nan 8.230 nan 0.000 0.515 91 A N 3.974 126.450 122.820 -0.573 0.000 2.486 91 A HA 0.984 5.304 4.320 0.000 0.000 0.300 91 A C -0.379 176.827 177.584 -0.630 0.000 1.048 91 A CA 0.196 51.772 52.037 -0.768 0.000 0.696 91 A CB 1.487 19.584 19.000 -1.504 0.000 1.278 91 A HN 1.823 nan 8.150 nan 0.000 0.405 92 G N -0.915 107.425 108.800 -0.767 0.000 2.608 92 G HA2 0.887 4.847 3.960 0.000 0.000 0.291 92 G HA3 0.887 4.847 3.960 0.000 0.000 0.291 92 G C -0.980 173.148 174.900 -1.285 0.000 1.425 92 G CA 0.273 44.653 45.100 -1.199 0.000 0.787 92 G HN 2.063 nan 8.290 nan 0.000 0.484 93 A N -1.545 120.598 122.820 -1.128 0.000 2.587 93 A HA 0.934 5.254 4.320 0.000 0.000 0.293 93 A C -0.226 177.229 177.584 -0.216 0.000 1.087 93 A CA -0.123 51.583 52.037 -0.551 0.000 0.692 93 A CB 1.889 20.730 19.000 -0.265 0.000 1.291 93 A HN 2.204 nan 8.150 nan 0.000 0.407 94 G N -0.387 108.465 108.800 0.087 0.000 3.703 94 G HA2 0.569 4.529 3.960 0.000 0.000 0.311 94 G HA3 0.569 4.529 3.960 0.000 0.000 0.311 94 G C 0.282 175.247 174.900 0.108 0.000 1.430 94 G CA 1.061 46.278 45.100 0.195 0.000 0.785 94 G HN 2.116 nan 8.290 nan 0.000 0.491 95 S N 0.488 116.223 115.700 0.058 0.000 2.061 95 S HA -0.305 4.165 4.470 0.000 0.000 0.236 95 S C 2.055 176.674 174.600 0.032 0.000 1.096 95 S CA 2.591 60.815 58.200 0.041 0.000 1.537 95 S CB -0.894 62.333 63.200 0.046 0.000 1.961 95 S HN 0.565 nan 8.310 nan 0.000 0.571 96 Q N 0.606 120.430 119.800 0.040 0.000 2.172 96 Q HA 0.351 4.691 4.340 0.000 0.000 0.200 96 Q C 1.995 178.004 176.000 0.015 0.000 0.964 96 Q CA 1.364 57.184 55.803 0.030 0.000 0.855 96 Q CB -0.542 28.220 28.738 0.040 0.000 0.918 96 Q HN 1.379 nan 8.270 nan 0.000 0.444 97 G N 1.218 110.022 108.800 0.006 0.000 2.153 97 G HA2 -0.297 3.663 3.960 0.000 0.000 0.252 97 G HA3 -0.297 3.663 3.960 0.000 0.000 0.252 97 G C -0.680 174.204 174.900 -0.028 0.000 0.994 97 G CA 0.251 45.340 45.100 -0.018 0.000 0.698 97 G HN 0.501 nan 8.290 nan 0.000 0.521 98 N N 0.222 118.910 118.700 -0.019 0.000 2.415 98 N HA 0.483 5.223 4.740 0.000 0.000 0.246 98 N C 0.118 175.589 175.510 -0.065 0.000 1.078 98 N CA -0.887 52.150 53.050 -0.022 0.000 0.942 98 N CB 1.484 39.974 38.487 0.005 0.000 1.140 98 N HN 0.293 nan 8.380 nan 0.000 0.501 99 L N 2.453 123.625 121.223 -0.085 0.000 2.559 99 L HA 0.261 4.601 4.340 0.000 0.000 0.274 99 L C -0.190 176.625 176.870 -0.091 0.000 1.205 99 L CA 0.349 55.102 54.840 -0.146 0.000 0.907 99 L CB -0.083 41.919 42.059 -0.095 0.000 1.153 99 L HN 0.748 nan 8.230 nan 0.000 0.490 100 I N 4.811 125.275 120.570 -0.177 0.000 2.498 100 I HA 0.400 4.571 4.170 0.000 0.000 0.290 100 I C -1.253 174.793 176.117 -0.119 0.000 1.032 100 I CA -0.662 60.611 61.300 -0.046 0.000 1.073 100 I CB 1.246 39.266 38.000 0.033 0.000 1.251 100 I HN 0.464 nan 8.210 nan 0.000 0.426 101 F N 5.095 125.009 119.950 -0.060 0.000 2.408 101 F HA 0.566 5.093 4.527 0.000 0.000 0.344 101 F C 1.140 176.923 175.800 -0.029 0.000 1.112 101 F CA -0.044 57.917 58.000 -0.065 0.000 1.096 101 F CB 1.750 40.696 39.000 -0.091 0.000 1.129 101 F HN 0.478 nan 8.300 nan 0.000 0.486 102 G N 2.578 111.441 108.800 0.105 0.000 2.667 102 G HA2 0.131 4.091 3.960 0.000 0.000 0.250 102 G HA3 0.131 4.091 3.960 0.000 0.000 0.250 102 G C 0.502 175.475 174.900 0.121 0.000 1.212 102 G CA -0.413 44.741 45.100 0.089 0.000 0.874 102 G HN 0.667 nan 8.290 nan 0.000 0.561 103 K N -0.445 120.001 120.400 0.077 0.000 2.305 103 K HA 0.329 4.649 4.320 0.000 0.000 0.199 103 K C 1.157 177.790 176.600 0.056 0.000 1.047 103 K CA 1.031 57.350 56.287 0.054 0.000 0.976 103 K CB 0.086 32.600 32.500 0.023 0.000 0.765 103 K HN 1.148 nan 8.250 nan 0.000 0.474 104 G N -0.580 108.270 108.800 0.083 0.000 2.629 104 G HA2 -0.155 3.805 3.960 0.000 0.000 0.686 104 G HA3 -0.155 3.805 3.960 0.000 0.000 0.686 104 G C -0.768 174.185 174.900 0.088 0.000 1.232 104 G CA -0.863 44.314 45.100 0.128 0.000 0.803 104 G HN -0.051 nan 8.290 nan 0.000 0.638 105 T N 1.337 115.996 114.554 0.175 0.000 2.758 105 T HA 0.505 4.855 4.350 0.000 0.000 0.285 105 T C 0.490 175.292 174.700 0.171 0.000 0.981 105 T CA -0.373 61.796 62.100 0.116 0.000 0.965 105 T CB 1.334 70.294 68.868 0.153 0.000 0.927 105 T HN 0.685 nan 8.240 nan 0.000 0.448 106 K N 4.946 125.402 120.400 0.093 0.000 2.273 106 K HA 0.345 4.665 4.320 0.000 0.000 0.287 106 K C -0.570 176.175 176.600 0.242 0.000 1.089 106 K CA -0.548 55.867 56.287 0.213 0.000 0.909 106 K CB 0.319 32.989 32.500 0.284 0.000 1.123 106 K HN 0.485 nan 8.250 nan 0.000 0.473 107 L N 3.524 124.899 121.223 0.253 0.000 2.289 107 L HA 0.284 4.624 4.340 0.000 0.000 0.285 107 L C -0.823 176.150 176.870 0.172 0.000 1.049 107 L CA -0.129 54.819 54.840 0.180 0.000 0.804 107 L CB 1.661 43.796 42.059 0.127 0.000 1.195 107 L HN 0.677 nan 8.230 nan 0.000 0.428 108 S N 4.136 119.913 115.700 0.129 0.000 2.596 108 S HA 0.512 4.982 4.470 0.000 0.000 0.318 108 S C -0.852 173.792 174.600 0.073 0.000 1.097 108 S CA -0.524 57.740 58.200 0.107 0.000 1.080 108 S CB 1.231 64.496 63.200 0.109 0.000 0.991 108 S HN 0.378 nan 8.310 nan 0.000 0.471 109 V N 6.515 126.465 119.914 0.060 0.000 2.350 109 V HA 0.395 4.515 4.120 0.000 0.000 0.276 109 V C -0.177 175.934 176.094 0.028 0.000 1.028 109 V CA -0.742 61.578 62.300 0.033 0.000 0.860 109 V CB 1.209 33.044 31.823 0.021 0.000 0.990 109 V HN 0.789 nan 8.190 nan 0.000 0.453 110 K N 7.422 127.836 120.400 0.024 0.000 2.276 110 K HA 0.350 4.670 4.320 0.000 0.000 0.285 110 K C -2.453 174.141 176.600 -0.010 0.000 1.062 110 K CA -1.486 54.809 56.287 0.013 0.000 0.918 110 K CB 0.751 33.269 32.500 0.031 0.000 1.055 110 K HN 0.413 nan 8.250 nan 0.000 0.477 111 P HA -0.081 nan 4.420 nan 0.000 0.269 111 P C -0.675 176.599 177.300 -0.044 0.000 1.209 111 P CA -0.209 62.869 63.100 -0.036 0.000 0.776 111 P CB 0.509 32.180 31.700 -0.049 0.000 0.876 112 N N 1.756 120.434 118.700 -0.035 0.000 2.395 112 N HA 0.068 4.808 4.740 0.000 0.000 0.246 112 N C -0.106 175.375 175.510 -0.048 0.000 1.246 112 N CA 0.452 53.481 53.050 -0.034 0.000 0.879 112 N CB -0.121 38.350 38.487 -0.026 0.000 1.098 112 N HN 0.350 nan 8.380 nan 0.000 0.444 113 I N 2.721 123.264 120.570 -0.045 0.000 2.560 113 I HA 0.050 4.221 4.170 0.000 0.000 0.278 113 I C 0.986 177.084 176.117 -0.032 0.000 1.089 113 I CA -0.497 60.772 61.300 -0.053 0.000 1.086 113 I CB 0.981 38.929 38.000 -0.087 0.000 1.202 113 I HN 0.614 nan 8.210 nan 0.000 0.471 114 Q N 4.642 124.426 119.800 -0.027 0.000 2.245 114 Q HA 0.133 4.473 4.340 0.000 0.000 0.201 114 Q C -0.092 175.900 176.000 -0.013 0.000 0.955 114 Q CA 0.979 56.772 55.803 -0.017 0.000 0.870 114 Q CB 0.301 29.029 28.738 -0.016 0.000 0.945 114 Q HN 0.484 nan 8.270 nan 0.000 0.461 115 N N 2.208 120.897 118.700 -0.017 0.000 2.904 115 N HA 0.301 5.041 4.740 0.000 0.000 0.257 115 N C -2.660 172.843 175.510 -0.013 0.000 1.363 115 N CA -1.075 51.967 53.050 -0.012 0.000 0.856 115 N CB 1.423 39.901 38.487 -0.013 0.000 1.166 115 N HN 0.163 nan 8.380 nan 0.000 0.499 116 P HA 0.102 nan 4.420 nan 0.000 0.269 116 P C -0.256 177.053 177.300 0.015 0.000 1.217 116 P CA 0.246 63.344 63.100 -0.003 0.000 0.783 116 P CB 0.849 32.560 31.700 0.018 0.000 0.898 117 D N 0.677 121.092 120.400 0.024 0.000 3.118 117 D HA 0.173 4.813 4.640 0.000 0.000 0.286 117 D C -2.667 173.689 176.300 0.094 0.000 1.255 117 D CA -1.583 52.449 54.000 0.053 0.000 0.748 117 D CB 0.225 41.051 40.800 0.044 0.000 1.332 117 D HN 0.127 nan 8.370 nan 0.000 0.575 118 P HA 0.415 nan 4.420 nan 0.000 0.271 118 P C -0.866 176.545 177.300 0.185 0.000 1.220 118 P CA -0.166 63.047 63.100 0.188 0.000 0.768 118 P CB 1.429 33.298 31.700 0.282 0.000 0.848 119 A N 3.126 126.015 122.820 0.114 0.000 2.574 119 A HA 0.579 4.899 4.320 0.000 0.000 0.297 119 A C -1.266 176.038 177.584 -0.466 0.000 1.062 119 A CA -0.604 51.312 52.037 -0.202 0.000 0.686 119 A CB 1.528 20.360 19.000 -0.281 0.000 1.285 119 A HN 0.256 nan 8.150 nan 0.000 0.403 120 V N 2.182 121.561 119.914 -0.892 0.000 2.384 120 V HA 0.532 4.652 4.120 0.000 0.000 0.287 120 V C -1.185 174.368 176.094 -0.902 0.000 1.020 120 V CA -0.314 61.407 62.300 -0.965 0.000 0.850 120 V CB 0.629 31.519 31.823 -1.555 0.000 0.987 120 V HN 0.743 nan 8.190 nan 0.000 0.436 121 Y N 2.263 122.472 120.300 -0.153 0.000 2.549 121 Y HA 0.628 5.178 4.550 0.000 0.000 0.339 121 Y C 0.202 176.116 175.900 0.023 0.000 1.053 121 Y CA -0.957 57.109 58.100 -0.056 0.000 1.105 121 Y CB 1.671 40.137 38.460 0.009 0.000 1.258 121 Y HN 0.551 nan 8.280 nan 0.000 0.478 122 Q N 1.794 121.722 119.800 0.214 0.000 2.331 122 Q HA 0.637 4.977 4.340 0.000 0.000 0.267 122 Q C -2.072 174.021 176.000 0.156 0.000 1.006 122 Q CA -0.804 55.105 55.803 0.177 0.000 0.818 122 Q CB 1.107 29.926 28.738 0.134 0.000 1.276 122 Q HN 0.618 nan 8.270 nan 0.000 0.450 123 L N 3.004 124.316 121.223 0.149 0.000 2.342 123 L HA 0.607 4.947 4.340 0.000 0.000 0.271 123 L C -0.494 176.431 176.870 0.091 0.000 1.008 123 L CA -0.674 54.228 54.840 0.102 0.000 0.818 123 L CB 1.539 43.652 42.059 0.090 0.000 1.296 123 L HN 0.582 nan 8.230 nan 0.000 0.427 124 R N 0.401 120.938 120.500 0.061 0.000 2.668 124 R HA 0.376 4.716 4.340 0.000 0.000 0.279 124 R C -0.827 175.490 176.300 0.029 0.000 0.976 124 R CA -1.086 55.046 56.100 0.052 0.000 0.978 124 R CB 0.868 31.196 30.300 0.045 0.000 1.133 124 R HN 0.529 nan 8.270 nan 0.000 0.484 125 D N 0.184 120.598 120.400 0.022 0.000 2.424 125 D HA 0.022 4.662 4.640 0.000 0.000 0.244 125 D C 0.416 176.715 176.300 -0.001 0.000 1.134 125 D CA 0.379 54.379 54.000 0.000 0.000 0.881 125 D CB 0.981 41.779 40.800 -0.004 0.000 1.191 125 D HN 0.339 nan 8.370 nan 0.000 0.445 126 S N 2.883 118.577 115.700 -0.011 0.000 2.370 126 S HA -0.188 4.282 4.470 0.000 0.000 0.226 126 S C 1.468 176.064 174.600 -0.007 0.000 1.033 126 S CA 1.276 59.471 58.200 -0.009 0.000 1.011 126 S CB 0.003 63.194 63.200 -0.015 0.000 0.852 126 S HN 0.501 nan 8.310 nan 0.000 0.457 127 K N 1.886 122.281 120.400 -0.009 0.000 2.459 127 K HA 0.129 4.449 4.320 0.000 0.000 0.193 127 K C 0.567 177.166 176.600 -0.001 0.000 1.030 127 K CA 0.457 56.739 56.287 -0.007 0.000 1.026 127 K CB -0.022 32.471 32.500 -0.012 0.000 0.809 127 K HN 0.433 nan 8.250 nan 0.000 0.504 128 S N 0.070 115.771 115.700 0.002 0.000 3.310 128 S HA -0.198 4.272 4.470 0.000 0.000 0.381 128 S C 0.594 175.200 174.600 0.010 0.000 0.908 128 S CA 0.406 58.612 58.200 0.010 0.000 1.333 128 S CB -2.376 60.832 63.200 0.012 0.000 0.931 128 S HN 0.388 nan 8.310 nan 0.000 0.570 129 S N -0.497 115.209 115.700 0.009 0.000 2.607 129 S HA 0.175 4.645 4.470 0.000 0.000 0.224 129 S C 0.385 174.999 174.600 0.023 0.000 0.969 129 S CA 0.285 58.492 58.200 0.012 0.000 0.927 129 S CB -0.530 62.674 63.200 0.006 0.000 0.772 129 S HN 0.839 nan 8.310 nan 0.000 0.533 130 D N 1.652 122.068 120.400 0.027 0.000 2.730 130 D HA -0.172 4.468 4.640 0.000 0.000 0.227 130 D C 0.081 176.415 176.300 0.058 0.000 1.196 130 D CA 1.243 55.268 54.000 0.041 0.000 0.620 130 D CB -0.955 39.868 40.800 0.039 0.000 1.012 130 D HN 0.827 nan 8.370 nan 0.000 0.411 131 K N -0.838 119.595 120.400 0.055 0.000 2.090 131 K HA 0.681 5.001 4.320 0.000 0.000 0.250 131 K C -0.130 176.530 176.600 0.100 0.000 1.004 131 K CA -0.521 55.814 56.287 0.080 0.000 0.919 131 K CB 1.404 33.935 32.500 0.051 0.000 1.045 131 K HN 0.029 nan 8.250 nan 0.000 0.471 132 S N -0.095 115.706 115.700 0.168 0.000 2.667 132 S HA 0.721 5.191 4.470 0.000 0.000 0.292 132 S C -0.486 174.275 174.600 0.269 0.000 1.126 132 S CA -0.482 57.834 58.200 0.194 0.000 0.881 132 S CB 1.116 64.442 63.200 0.210 0.000 1.132 132 S HN 1.011 nan 8.310 nan 0.000 0.492 133 V N -2.663 117.405 119.914 0.257 0.000 2.960 133 V HA 0.830 4.951 4.120 0.000 0.000 0.315 133 V C -0.627 175.691 176.094 0.373 0.000 1.087 133 V CA -0.940 61.572 62.300 0.353 0.000 0.982 133 V CB 0.901 32.870 31.823 0.242 0.000 1.039 133 V HN 1.128 nan 8.190 nan 0.000 0.437 134 c N 3.746 122.631 118.600 0.475 0.000 2.329 134 c HA 0.778 5.348 4.570 0.000 0.000 0.329 134 c C -0.221 174.179 174.090 0.517 0.000 1.275 134 c CA -0.382 56.216 56.329 0.448 0.000 1.726 134 c CB 0.325 43.118 42.510 0.471 0.000 2.291 134 c HN 0.904 nan 8.230 nan 0.000 0.514 135 L N 4.496 125.942 121.223 0.372 0.000 2.319 135 L HA 0.642 4.982 4.340 0.000 0.000 0.281 135 L C -0.987 175.982 176.870 0.164 0.000 1.005 135 L CA -0.210 54.818 54.840 0.314 0.000 0.828 135 L CB 0.528 42.757 42.059 0.283 0.000 1.227 135 L HN 0.612 nan 8.230 nan 0.000 0.415 136 F N 4.854 124.669 119.950 -0.224 0.000 2.385 136 F HA 0.737 5.264 4.527 0.000 0.000 0.360 136 F C -0.207 175.597 175.800 0.006 0.000 1.122 136 F CA -0.247 57.478 58.000 -0.458 0.000 1.090 136 F CB 1.149 39.367 39.000 -1.304 0.000 1.150 136 F HN 0.610 nan 8.300 nan 0.000 0.472 137 T N 3.880 118.404 114.554 -0.049 0.000 2.864 137 T HA 0.374 4.724 4.350 0.000 0.000 0.299 137 T C -0.897 173.648 174.700 -0.258 0.000 1.166 137 T CA -0.314 61.658 62.100 -0.213 0.000 1.007 137 T CB 1.074 69.936 68.868 -0.011 0.000 1.219 137 T HN 0.574 nan 8.240 nan 0.000 0.506 138 D N 0.306 120.453 120.400 -0.422 0.000 3.041 138 D HA -0.136 4.504 4.640 0.000 0.000 0.220 138 D C -0.204 175.969 176.300 -0.212 0.000 1.157 138 D CA 1.205 55.050 54.000 -0.258 0.000 0.876 138 D CB -1.916 38.851 40.800 -0.055 0.000 1.107 138 D HN 0.512 nan 8.370 nan 0.000 0.422 139 F N 0.447 120.229 119.950 -0.281 0.000 2.375 139 F HA 0.499 5.026 4.527 0.000 0.000 0.333 139 F C 0.996 176.706 175.800 -0.150 0.000 1.104 139 F CA -1.305 56.548 58.000 -0.245 0.000 1.149 139 F CB 0.691 39.401 39.000 -0.483 0.000 1.190 139 F HN -0.218 nan 8.300 nan 0.000 0.533 140 D N 0.834 121.330 120.400 0.161 0.000 2.414 140 D HA 0.072 4.712 4.640 0.000 0.000 0.251 140 D C 1.166 177.564 176.300 0.165 0.000 1.252 140 D CA -0.092 53.968 54.000 0.100 0.000 0.999 140 D CB 0.751 41.590 40.800 0.066 0.000 1.093 140 D HN 0.628 nan 8.370 nan 0.000 0.515 141 S N -1.160 114.596 115.700 0.094 0.000 2.515 141 S HA -0.141 4.329 4.470 0.000 0.000 0.231 141 S C 1.101 175.755 174.600 0.090 0.000 0.987 141 S CA 0.369 58.625 58.200 0.093 0.000 0.936 141 S CB -0.316 62.914 63.200 0.050 0.000 0.766 141 S HN 0.463 nan 8.310 nan 0.000 0.528 142 Q N 1.202 121.052 119.800 0.083 0.000 2.280 142 Q HA 0.265 4.606 4.340 0.000 0.000 0.201 142 Q C -0.185 175.849 176.000 0.057 0.000 0.890 142 Q CA 0.237 56.077 55.803 0.062 0.000 0.947 142 Q CB 0.103 28.871 28.738 0.051 0.000 1.081 142 Q HN 0.415 nan 8.270 nan 0.000 0.502 143 T N 2.240 116.834 114.554 0.068 0.000 2.780 143 T HA 0.316 4.666 4.350 0.000 0.000 0.294 143 T C -0.116 174.565 174.700 -0.031 0.000 0.949 143 T CA -0.231 61.865 62.100 -0.007 0.000 1.074 143 T CB 0.300 69.088 68.868 -0.133 0.000 0.910 143 T HN 0.099 nan 8.240 nan 0.000 0.501 144 N N 1.601 120.285 118.700 -0.027 0.000 2.362 144 N HA 0.607 5.347 4.740 0.000 0.000 0.298 144 N C -0.628 174.869 175.510 -0.021 0.000 1.048 144 N CA -0.562 52.479 53.050 -0.015 0.000 0.858 144 N CB 1.636 40.129 38.487 0.009 0.000 1.218 144 N HN 0.264 nan 8.380 nan 0.000 0.488 150 D N -2.327 118.024 120.400 -0.081 0.000 2.825 150 D HA 0.222 4.862 4.640 0.000 0.000 0.327 150 D C 0.439 176.661 176.300 -0.130 0.000 1.277 150 D CA -0.495 53.452 54.000 -0.088 0.000 0.950 150 D CB 0.157 40.918 40.800 -0.064 0.000 1.438 150 D HN -0.253 nan 8.370 nan 0.000 0.526 151 S N -0.687 114.939 115.700 -0.125 0.000 2.561 151 S HA -0.064 4.406 4.470 0.000 0.000 0.225 151 S C 1.026 175.535 174.600 -0.153 0.000 0.977 151 S CA 0.511 58.611 58.200 -0.165 0.000 0.926 151 S CB -0.226 62.901 63.200 -0.122 0.000 0.769 151 S HN 0.459 nan 8.310 nan 0.000 0.533 152 D N 1.783 122.116 120.400 -0.111 0.000 2.107 152 D HA -0.033 4.607 4.640 0.000 0.000 0.204 152 D C 0.373 176.584 176.300 -0.149 0.000 0.978 152 D CA 0.695 54.641 54.000 -0.090 0.000 0.852 152 D CB 0.030 40.793 40.800 -0.061 0.000 1.008 152 D HN 0.078 nan 8.370 nan 0.000 0.458 153 V N 2.072 121.892 119.914 -0.157 0.000 2.475 153 V HA -0.116 4.005 4.120 0.000 0.000 0.292 153 V C -0.056 175.870 176.094 -0.281 0.000 1.003 153 V CA 0.414 62.592 62.300 -0.202 0.000 1.120 153 V CB -0.585 31.185 31.823 -0.090 0.000 0.937 153 V HN 0.132 nan 8.190 nan 0.000 0.476 154 Y N 6.179 126.114 120.300 -0.608 0.000 2.429 154 Y HA 0.768 5.318 4.550 0.000 0.000 0.342 154 Y C -0.136 175.247 175.900 -0.861 0.000 1.004 154 Y CA -1.507 56.093 58.100 -0.833 0.000 1.075 154 Y CB 1.684 39.336 38.460 -1.347 0.000 1.214 154 Y HN 0.552 nan 8.280 nan 0.000 0.455 155 I N 3.449 123.823 120.570 -0.327 0.000 2.686 155 I HA 0.465 4.636 4.170 0.000 0.000 0.295 155 I C -0.782 175.391 176.117 0.092 0.000 1.114 155 I CA -0.818 60.417 61.300 -0.108 0.000 1.038 155 I CB 2.491 40.440 38.000 -0.084 0.000 1.238 155 I HN 0.410 nan 8.210 nan 0.000 0.420 156 T N 3.195 117.921 114.554 0.286 0.000 2.812 156 T HA 0.285 4.635 4.350 0.000 0.000 0.282 156 T C -0.566 174.312 174.700 0.298 0.000 0.990 156 T CA -0.533 61.764 62.100 0.329 0.000 0.960 156 T CB 1.145 70.284 68.868 0.450 0.000 0.948 156 T HN 0.775 nan 8.240 nan 0.000 0.438 171 N N 1.048 119.561 118.700 -0.312 0.000 2.321 171 N HA 0.295 5.035 4.740 0.000 0.000 0.242 171 N C -0.643 174.217 175.510 -1.082 0.000 1.141 171 N CA -0.057 52.550 53.050 -0.739 0.000 0.864 171 N CB 0.620 38.711 38.487 -0.661 0.000 1.100 171 N HN 0.494 nan 8.380 nan 0.000 0.510 172 S N -0.628 114.793 115.700 -0.464 0.000 2.595 172 S HA 0.868 5.338 4.470 0.000 0.000 0.281 172 S C -0.962 173.729 174.600 0.152 0.000 1.117 172 S CA -0.926 57.153 58.200 -0.202 0.000 0.873 172 S CB 2.492 65.629 63.200 -0.106 0.000 1.108 172 S HN 0.045 nan 8.310 nan 0.000 0.477 173 A N 0.908 123.892 122.820 0.274 0.000 2.475 173 A HA 0.879 5.199 4.320 0.000 0.000 0.301 173 A C -0.389 177.477 177.584 0.470 0.000 1.059 173 A CA -0.566 51.700 52.037 0.382 0.000 0.710 173 A CB 1.532 20.810 19.000 0.463 0.000 1.288 173 A HN 2.081 nan 8.150 nan 0.000 0.408 174 V N -1.001 119.236 119.914 0.538 0.000 2.769 174 V HA 1.002 5.122 4.120 0.000 0.000 0.312 174 V C -0.150 176.335 176.094 0.651 0.000 1.061 174 V CA -0.180 62.483 62.300 0.606 0.000 0.931 174 V CB 1.345 33.442 31.823 0.458 0.000 1.010 174 V HN 2.126 nan 8.190 nan 0.000 0.433 175 A N 4.087 127.269 122.820 0.604 0.000 2.435 175 A HA 1.045 5.365 4.320 0.000 0.000 0.304 175 A C -1.127 176.758 177.584 0.502 0.000 1.064 175 A CA -0.395 51.837 52.037 0.325 0.000 0.727 175 A CB 1.516 20.482 19.000 -0.057 0.000 1.284 175 A HN 2.160 nan 8.150 nan 0.000 0.415 176 W N 0.127 121.399 121.300 -0.047 0.000 3.025 176 W HA 0.822 5.482 4.660 0.000 0.000 0.343 176 W C -0.770 175.334 176.519 -0.691 0.000 1.246 176 W CA -0.490 56.631 57.345 -0.372 0.000 1.178 176 W CB 0.970 30.316 29.460 -0.190 0.000 1.463 176 W HN 1.045 nan 8.180 nan 0.000 0.578 177 S N -0.217 115.048 115.700 -0.726 0.000 2.567 177 S HA 0.240 4.711 4.470 0.000 0.000 0.270 177 S C -0.824 173.625 174.600 -0.251 0.000 1.152 177 S CA -0.467 57.383 58.200 -0.584 0.000 0.835 177 S CB 0.831 63.509 63.200 -0.870 0.000 1.115 177 S HN 0.697 nan 8.310 nan 0.000 0.459 178 N N 1.490 120.130 118.700 -0.100 0.000 2.279 178 N HA 0.257 4.997 4.740 0.000 0.000 0.226 178 N C -0.427 175.086 175.510 0.005 0.000 1.126 178 N CA -0.395 52.644 53.050 -0.017 0.000 0.846 178 N CB 0.051 38.546 38.487 0.012 0.000 1.050 178 N HN 0.285 nan 8.380 nan 0.000 0.502 179 K N -0.757 119.647 120.400 0.007 0.000 2.095 179 K HA 0.410 4.730 4.320 0.000 0.000 0.252 179 K C 0.262 176.935 176.600 0.121 0.000 0.977 179 K CA -0.724 55.599 56.287 0.059 0.000 0.900 179 K CB 1.394 33.934 32.500 0.067 0.000 1.060 179 K HN -0.109 nan 8.250 nan 0.000 0.449 180 S N 0.975 116.736 115.700 0.102 0.000 2.470 180 S HA -0.100 4.370 4.470 0.000 0.000 0.222 180 S C 0.930 175.596 174.600 0.109 0.000 1.024 180 S CA 0.781 59.044 58.200 0.105 0.000 0.931 180 S CB -0.061 63.178 63.200 0.066 0.000 0.791 180 S HN 0.785 nan 8.310 nan 0.000 0.513 181 D N 0.960 121.418 120.400 0.096 0.000 2.363 181 D HA -0.052 4.588 4.640 0.000 0.000 0.226 181 D C 0.261 176.618 176.300 0.096 0.000 1.020 181 D CA -0.321 53.721 54.000 0.070 0.000 0.892 181 D CB -0.819 40.007 40.800 0.043 0.000 0.900 181 D HN 0.402 nan 8.370 nan 0.000 0.531 182 F N 1.808 121.762 119.950 0.008 0.000 2.506 182 F HA 0.369 4.896 4.527 0.000 0.000 0.369 182 F C -0.054 175.759 175.800 0.021 0.000 1.114 182 F CA -0.683 57.322 58.000 0.009 0.000 1.121 182 F CB 0.215 39.228 39.000 0.023 0.000 1.104 182 F HN 0.013 nan 8.300 nan 0.000 0.564 183 A N 5.388 127.893 122.820 -0.524 0.000 2.340 183 A HA 0.398 4.719 4.320 0.000 0.000 0.331 183 A C 0.550 177.751 177.584 -0.639 0.000 1.140 183 A CA -0.729 51.004 52.037 -0.506 0.000 0.801 183 A CB 0.779 19.639 19.000 -0.234 0.000 1.234 183 A HN 1.002 nan 8.150 nan 0.000 0.469 184 c N 0.909 119.277 118.600 -0.387 0.000 2.435 184 c HA 0.021 4.591 4.570 0.000 0.000 0.279 184 c C 3.034 177.228 174.090 0.173 0.000 1.321 184 c CA 1.338 57.610 56.329 -0.095 0.000 1.752 184 c CB -1.465 41.132 42.510 0.145 0.000 1.959 184 c HN 0.924 nan 8.230 nan 0.000 0.500 185 A N 1.327 124.157 122.820 0.018 0.000 1.940 185 A HA -0.202 4.118 4.320 0.000 0.000 0.219 185 A C 1.849 179.376 177.584 -0.095 0.000 1.176 185 A CA 2.160 54.097 52.037 -0.167 0.000 0.631 185 A CB -0.542 18.217 19.000 -0.401 0.000 0.814 185 A HN 0.642 nan 8.150 nan 0.000 0.446 186 N N 0.177 118.799 118.700 -0.131 0.000 2.135 186 N HA 0.010 4.750 4.740 0.000 0.000 0.186 186 N C 1.874 177.321 175.510 -0.104 0.000 1.027 186 N CA 1.601 54.586 53.050 -0.109 0.000 0.849 186 N CB -0.518 37.909 38.487 -0.101 0.000 1.002 186 N HN 0.413 nan 8.380 nan 0.000 0.425 187 A N -0.297 122.429 122.820 -0.157 0.000 1.933 187 A HA -0.021 4.300 4.320 0.000 0.000 0.218 187 A C 0.347 177.629 177.584 -0.503 0.000 1.175 187 A CA 1.011 52.878 52.037 -0.284 0.000 0.628 187 A CB -0.448 18.391 19.000 -0.267 0.000 0.814 187 A HN 0.276 nan 8.150 nan 0.000 0.444 188 F N -0.244 119.703 119.950 -0.005 0.000 2.449 188 F HA 0.505 5.032 4.527 0.000 0.000 0.344 188 F C -0.027 175.729 175.800 -0.074 0.000 1.180 188 F CA -0.623 57.315 58.000 -0.104 0.000 1.209 188 F CB 0.639 39.472 39.000 -0.279 0.000 1.440 188 F HN 0.207 nan 8.300 nan 0.000 0.526 189 N N 1.046 119.769 118.700 0.038 0.000 3.452 189 N HA 0.154 4.894 4.740 0.000 0.000 0.231 189 N C -0.059 175.435 175.510 -0.027 0.000 1.264 189 N CA -0.270 52.777 53.050 -0.005 0.000 0.928 189 N CB 0.972 39.443 38.487 -0.026 0.000 1.547 189 N HN 0.405 nan 8.380 nan 0.000 0.509 190 N N -0.844 117.840 118.700 -0.027 0.000 2.924 190 N HA -0.274 4.466 4.740 0.000 0.000 0.210 190 N C -0.052 175.447 175.510 -0.018 0.000 0.902 190 N CA 1.427 54.461 53.050 -0.025 0.000 1.061 190 N CB -1.016 37.452 38.487 -0.031 0.000 0.985 190 N HN 0.566 nan 8.380 nan 0.000 0.600 191 S N 0.244 115.937 115.700 -0.013 0.000 2.587 191 S HA 0.351 4.821 4.470 0.000 0.000 0.252 191 S C 0.726 175.319 174.600 -0.011 0.000 1.282 191 S CA 0.286 58.487 58.200 0.002 0.000 0.977 191 S CB 0.342 63.571 63.200 0.047 0.000 1.015 191 S HN 0.267 nan 8.310 nan 0.000 0.557 192 I N 2.601 123.163 120.570 -0.013 0.000 2.998 192 I HA 0.292 4.462 4.170 0.000 0.000 0.338 192 I C -0.042 176.058 176.117 -0.027 0.000 1.413 192 I CA -0.468 60.824 61.300 -0.014 0.000 0.880 192 I CB 0.392 38.393 38.000 0.002 0.000 2.051 192 I HN 0.474 nan 8.210 nan 0.000 0.561 193 I N 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nan 0.000 0.486 197 T N 0.974 115.609 114.554 0.135 0.000 2.870 197 T HA 0.062 4.412 4.350 0.000 0.000 0.300 197 T C 0.134 174.952 174.700 0.197 0.000 0.989 197 T CA -0.248 61.944 62.100 0.153 0.000 1.139 197 T CB 0.445 69.373 68.868 0.101 0.000 0.920 197 T HN 0.033 nan 8.240 nan 0.000 0.537 198 F N 4.651 124.608 119.950 0.012 0.000 2.444 198 F HA 0.462 4.989 4.527 0.000 0.000 0.360 198 F C -0.823 174.953 175.800 -0.041 0.000 1.106 198 F CA -1.681 56.325 58.000 0.011 0.000 1.170 198 F CB 0.024 39.029 39.000 0.008 0.000 1.113 198 F HN 0.435 nan 8.300 nan 0.000 0.521 199 F N 8.833 128.491 119.950 -0.488 0.000 2.564 199 F HA 0.446 4.973 4.527 0.000 0.000 0.361 199 F C -2.164 173.316 175.800 -0.534 0.000 1.161 199 F CA -2.953 54.760 58.000 -0.478 0.000 1.198 199 F CB -0.212 38.643 39.000 -0.242 0.000 1.424 199 F HN 0.360 nan 8.300 nan 0.000 0.517 200 P HA 0.184 nan 4.420 nan 0.000 0.269 200 P C 0.150 177.444 177.300 -0.010 0.000 1.215 200 P CA 0.005 62.936 63.100 -0.281 0.000 0.780 200 P 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