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 3neg_1_B DATA FIRST_RESID 9 DATA SEQUENCE SDLTQDEFTQ LSQSIAEFHT YQLGNGRCSS LLAQRIHAPP ETVWSVVRRF DATA SEQUENCE DRPQIYKHFI KSCNVSEDFE MRVGCTRDVN VISGLPANTS RERLDLLDDD DATA SEQUENCE RRVTGFSITG GEHRLRNYKS VTTVHRFEKX XXXXXIWTVV LESYVVDVPE DATA SEQUENCE GNSEEDTRLF ADTVIRLNLQ KLASITEAMN RNN 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.550 174.600 -0.083 0.000 1.055 9 S CA 0.000 58.150 58.200 -0.084 0.000 1.107 9 S CB 0.000 63.139 63.200 -0.101 0.000 0.593 10 D N 0.335 120.691 120.400 -0.074 0.000 2.819 10 D HA 0.165 4.806 4.640 0.001 0.000 0.116 10 D C -1.380 174.895 176.300 -0.042 0.000 0.919 10 D CA -0.328 53.624 54.000 -0.081 0.000 1.623 10 D CB -1.012 39.752 40.800 -0.059 0.000 2.576 10 D HN 0.463 nan 8.370 nan 0.000 0.827 11 L N 1.576 122.751 121.223 -0.080 0.000 2.307 11 L HA 0.620 4.960 4.340 0.001 0.000 0.284 11 L C 0.439 177.172 176.870 -0.228 0.000 1.023 11 L CA 0.260 54.935 54.840 -0.275 0.000 0.810 11 L CB 1.825 43.532 42.059 -0.587 0.000 1.231 11 L HN 0.489 nan 8.230 nan 0.000 0.423 12 T N 2.236 116.674 114.554 -0.194 0.000 2.724 12 T HA -0.041 4.309 4.350 0.001 0.000 0.324 12 T C 0.813 175.544 174.700 0.052 0.000 1.071 12 T CA 0.113 62.172 62.100 -0.068 0.000 1.061 12 T CB 0.644 69.451 68.868 -0.102 0.000 0.990 12 T HN 0.704 nan 8.240 nan 0.000 0.543 13 Q N 0.283 120.171 119.800 0.146 0.000 2.123 13 Q HA -0.051 4.290 4.340 0.001 0.000 0.196 13 Q C 1.611 177.720 176.000 0.181 0.000 0.958 13 Q CA 1.527 57.472 55.803 0.237 0.000 0.841 13 Q CB -0.303 28.529 28.738 0.156 0.000 0.915 13 Q HN 0.664 nan 8.270 nan 0.000 0.455 14 D N 0.344 120.822 120.400 0.129 0.000 2.190 14 D HA -0.196 4.444 4.640 0.001 0.000 0.200 14 D C 1.382 177.786 176.300 0.173 0.000 0.992 14 D CA 1.557 55.652 54.000 0.159 0.000 0.854 14 D CB 0.026 40.938 40.800 0.187 0.000 0.936 14 D HN 0.502 nan 8.370 nan 0.000 0.462 15 E N -0.637 119.568 120.200 0.009 0.000 2.033 15 E HA -0.058 4.292 4.350 0.001 0.000 0.189 15 E C 1.832 178.460 176.600 0.048 0.000 0.979 15 E CA 0.228 56.525 56.400 -0.172 0.000 0.802 15 E CB -0.234 29.171 29.700 -0.492 0.000 0.763 15 E HN 0.177 nan 8.360 nan 0.000 0.449 16 F N 1.642 121.606 119.950 0.023 0.000 2.176 16 F HA -0.292 4.236 4.527 0.001 0.000 0.301 16 F C 2.571 178.411 175.800 0.067 0.000 1.071 16 F CA 1.502 59.523 58.000 0.036 0.000 1.289 16 F CB -0.743 38.269 39.000 0.020 0.000 1.028 16 F HN 0.028 nan 8.300 nan 0.000 0.494 17 T N -0.870 113.845 114.554 0.270 0.000 2.668 17 T HA -0.201 4.149 4.350 0.001 0.000 0.262 17 T C 1.907 176.705 174.700 0.163 0.000 1.045 17 T CA 1.672 63.886 62.100 0.190 0.000 1.152 17 T CB -0.183 68.781 68.868 0.159 0.000 0.864 17 T HN 0.335 nan 8.240 nan 0.000 0.419 18 Q N 0.339 120.256 119.800 0.194 0.000 2.187 18 Q HA 0.160 4.500 4.340 0.001 0.000 0.199 18 Q C 2.323 178.392 176.000 0.115 0.000 0.957 18 Q CA 0.758 56.636 55.803 0.125 0.000 0.857 18 Q CB -0.180 28.597 28.738 0.064 0.000 0.929 18 Q HN 0.440 nan 8.270 nan 0.000 0.453 19 L N 0.199 121.505 121.223 0.139 0.000 2.291 19 L HA -0.102 4.238 4.340 0.001 0.000 0.214 19 L C 2.441 179.372 176.870 0.102 0.000 1.120 19 L CA 0.431 55.303 54.840 0.052 0.000 0.799 19 L CB -0.450 41.596 42.059 -0.021 0.000 0.925 19 L HN 0.220 nan 8.230 nan 0.000 0.446 20 S N -0.369 115.403 115.700 0.121 0.000 2.351 20 S HA -0.222 4.248 4.470 0.001 0.000 0.220 20 S C 2.031 176.689 174.600 0.096 0.000 1.035 20 S CA 1.347 59.616 58.200 0.114 0.000 1.031 20 S CB -0.015 63.246 63.200 0.101 0.000 0.928 20 S HN 0.399 nan 8.310 nan 0.000 0.433 21 Q N 0.751 120.600 119.800 0.082 0.000 2.045 21 Q HA -0.134 4.207 4.340 0.001 0.000 0.206 21 Q C 2.540 178.588 176.000 0.080 0.000 0.991 21 Q CA 1.835 57.673 55.803 0.058 0.000 0.851 21 Q CB -1.146 27.621 28.738 0.048 0.000 0.911 21 Q HN 0.602 nan 8.270 nan 0.000 0.418 22 S N 0.375 116.172 115.700 0.162 0.000 2.359 22 S HA -0.169 4.301 4.470 0.001 0.000 0.223 22 S C 2.050 176.817 174.600 0.278 0.000 1.039 22 S CA 1.331 59.706 58.200 0.291 0.000 1.042 22 S CB -0.323 63.151 63.200 0.456 0.000 0.915 22 S HN 0.361 nan 8.310 nan 0.000 0.439 23 I N 1.653 122.385 120.570 0.269 0.000 2.248 23 I HA -0.237 3.933 4.170 0.001 0.000 0.248 23 I C 2.734 178.912 176.117 0.101 0.000 1.107 23 I CA 1.156 62.624 61.300 0.280 0.000 1.373 23 I CB -0.592 37.536 38.000 0.214 0.000 1.055 23 I HN 0.392 nan 8.210 nan 0.000 0.418 24 A N 0.356 123.192 122.820 0.027 0.000 1.902 24 A HA -0.268 4.052 4.320 0.001 0.000 0.217 24 A C 2.341 179.823 177.584 -0.169 0.000 1.181 24 A CA 2.083 54.085 52.037 -0.058 0.000 0.623 24 A CB -0.551 18.419 19.000 -0.050 0.000 0.818 24 A HN 0.536 nan 8.150 nan 0.000 0.443 25 E N -1.682 118.364 120.200 -0.256 0.000 2.051 25 E HA -0.082 4.268 4.350 0.001 0.000 0.189 25 E C 1.454 177.661 176.600 -0.656 0.000 0.979 25 E CA 1.147 57.222 56.400 -0.541 0.000 0.803 25 E CB -0.124 29.078 29.700 -0.831 0.000 0.761 25 E HN 0.585 nan 8.360 nan 0.000 0.451 26 F N -1.035 118.757 119.950 -0.264 0.000 2.505 26 F HA 0.152 4.679 4.527 0.001 0.000 0.289 26 F C 1.578 177.073 175.800 -0.510 0.000 1.101 26 F CA 0.402 58.140 58.000 -0.437 0.000 1.446 26 F CB 0.410 39.048 39.000 -0.603 0.000 1.123 26 F HN 0.083 nan 8.300 nan 0.000 0.564 27 H N -0.960 118.124 119.070 0.024 0.000 2.475 27 H HA 0.359 4.916 4.556 0.001 0.000 0.276 27 H C -0.367 174.875 175.328 -0.143 0.000 1.126 27 H CA 0.091 56.152 56.048 0.022 0.000 1.023 27 H CB 0.030 29.883 29.762 0.152 0.000 1.669 27 H HN -0.066 nan 8.280 nan 0.000 0.573 28 T N 1.376 115.696 114.554 -0.390 0.000 2.792 28 T HA 0.475 4.825 4.350 0.001 0.000 0.280 28 T C -0.530 173.824 174.700 -0.578 0.000 0.990 28 T CA -0.399 61.537 62.100 -0.273 0.000 0.960 28 T CB 1.211 69.990 68.868 -0.148 0.000 0.939 28 T HN 0.100 nan 8.240 nan 0.000 0.439 29 Y N 0.709 120.999 120.300 -0.018 0.000 2.662 29 Y HA 0.564 5.115 4.550 0.001 0.000 0.335 29 Y C 0.411 176.297 175.900 -0.024 0.000 1.066 29 Y CA -1.515 56.568 58.100 -0.029 0.000 1.116 29 Y CB 1.394 39.825 38.460 -0.048 0.000 1.308 29 Y HN 0.466 nan 8.280 nan 0.000 0.502 30 Q N 0.822 120.711 119.800 0.149 0.000 2.259 30 Q HA 0.334 4.675 4.340 0.001 0.000 0.249 30 Q C -0.477 175.566 176.000 0.070 0.000 0.914 30 Q CA -0.264 55.586 55.803 0.077 0.000 0.904 30 Q CB 0.995 29.763 28.738 0.050 0.000 1.213 30 Q HN 0.923 nan 8.270 nan 0.000 0.428 31 L N 2.621 123.871 121.223 0.044 0.000 2.354 31 L HA 0.234 4.574 4.340 0.001 0.000 0.212 31 L C 1.219 178.102 176.870 0.021 0.000 1.091 31 L CA 0.572 55.430 54.840 0.030 0.000 0.828 31 L CB -0.027 42.047 42.059 0.025 0.000 0.973 31 L HN 0.869 nan 8.230 nan 0.000 0.461 32 G N -1.049 107.765 108.800 0.022 0.000 2.928 32 G HA2 0.035 3.995 3.960 0.001 0.000 0.163 32 G HA3 0.035 3.995 3.960 0.001 0.000 0.163 32 G C -0.003 174.910 174.900 0.021 0.000 1.573 32 G CA -0.372 44.740 45.100 0.019 0.000 1.084 32 G HN 0.403 nan 8.290 nan 0.000 0.569 33 N N 0.237 118.948 118.700 0.019 0.000 2.669 33 N HA -0.221 4.520 4.740 0.001 0.000 0.266 33 N C 1.208 176.731 175.510 0.023 0.000 1.024 33 N CA 1.102 54.164 53.050 0.020 0.000 0.766 33 N CB -1.213 37.287 38.487 0.022 0.000 0.898 33 N HN 1.632 nan 8.380 nan 0.000 0.548 34 G N -0.264 108.549 108.800 0.022 0.000 2.269 34 G HA2 -0.366 3.595 3.960 0.001 0.000 0.277 34 G HA3 -0.366 3.595 3.960 0.001 0.000 0.277 34 G C 0.218 175.135 174.900 0.029 0.000 1.008 34 G CA 1.056 46.171 45.100 0.025 0.000 0.774 34 G HN 0.659 nan 8.290 nan 0.000 0.511 35 R N -1.240 119.275 120.500 0.025 0.000 2.803 35 R HA 0.649 4.990 4.340 0.001 0.000 0.276 35 R C -0.414 175.894 176.300 0.012 0.000 0.978 35 R CA -0.167 55.946 56.100 0.022 0.000 0.939 35 R CB 1.947 32.257 30.300 0.017 0.000 1.179 35 R HN 0.470 nan 8.270 nan 0.000 0.472 36 C N 1.697 121.004 119.300 0.011 0.000 2.498 36 C HA 0.810 5.271 4.460 0.001 0.000 0.316 36 C C -0.508 174.420 174.990 -0.103 0.000 1.209 36 C CA -0.250 58.770 59.018 0.002 0.000 1.518 36 C CB 0.914 28.703 27.740 0.080 0.000 2.147 36 C HN 0.889 nan 8.230 nan 0.000 0.483 37 S N 3.681 119.239 115.700 -0.236 0.000 2.588 37 S HA 0.898 5.368 4.470 0.001 0.000 0.275 37 S C -0.884 173.359 174.600 -0.594 0.000 1.130 37 S CA -0.335 57.508 58.200 -0.596 0.000 0.855 37 S CB 1.847 64.713 63.200 -0.556 0.000 1.116 37 S HN 1.803 nan 8.310 nan 0.000 0.472 38 S N 0.420 115.561 115.700 -0.932 0.000 2.565 38 S HA 0.635 5.105 4.470 0.001 0.000 0.274 38 S C -2.312 172.078 174.600 -0.351 0.000 1.144 38 S CA -0.718 57.175 58.200 -0.512 0.000 0.849 38 S CB 1.315 64.321 63.200 -0.323 0.000 1.103 38 S HN 1.577 nan 8.310 nan 0.000 0.455 39 L N 3.928 125.088 121.223 -0.106 0.000 2.381 39 L HA 0.847 5.187 4.340 0.001 0.000 0.274 39 L C -2.092 174.771 176.870 -0.013 0.000 0.988 39 L CA -0.290 54.524 54.840 -0.044 0.000 0.824 39 L CB 1.370 43.417 42.059 -0.020 0.000 1.263 39 L HN 0.675 nan 8.230 nan 0.000 0.410 40 L N 4.941 126.162 121.223 -0.004 0.000 2.362 40 L HA 0.974 5.315 4.340 0.001 0.000 0.271 40 L C -0.108 176.751 176.870 -0.018 0.000 1.002 40 L CA -0.209 54.641 54.840 0.016 0.000 0.818 40 L CB 1.949 44.052 42.059 0.073 0.000 1.298 40 L HN 0.818 nan 8.230 nan 0.000 0.420 41 A N 2.077 124.886 122.820 -0.019 0.000 2.350 41 A HA 0.933 5.253 4.320 0.001 0.000 0.318 41 A C -1.152 176.428 177.584 -0.006 0.000 1.132 41 A CA -0.491 51.525 52.037 -0.034 0.000 0.811 41 A CB 1.844 20.796 19.000 -0.079 0.000 1.313 41 A HN 0.576 nan 8.150 nan 0.000 0.454 42 Q N 0.389 120.191 119.800 0.004 0.000 2.371 42 Q HA 0.320 4.660 4.340 0.001 0.000 0.244 42 Q C -0.940 175.078 176.000 0.029 0.000 0.882 42 Q CA -0.171 55.644 55.803 0.020 0.000 0.866 42 Q CB 1.073 29.834 28.738 0.039 0.000 1.399 42 Q HN 0.818 nan 8.270 nan 0.000 0.432 43 R N 3.975 124.480 120.500 0.009 0.000 2.491 43 R HA 0.521 4.861 4.340 0.001 0.000 0.283 43 R C -0.707 175.613 176.300 0.033 0.000 1.072 43 R CA 0.176 56.283 56.100 0.012 0.000 1.048 43 R CB 0.500 30.759 30.300 -0.068 0.000 0.983 43 R HN 0.727 nan 8.270 nan 0.000 0.450 44 I N 4.239 124.838 120.570 0.048 0.000 2.512 44 I HA 0.167 4.337 4.170 0.001 0.000 0.287 44 I C -0.418 175.731 176.117 0.054 0.000 1.069 44 I CA -0.795 60.546 61.300 0.070 0.000 1.056 44 I CB 1.993 40.041 38.000 0.081 0.000 1.229 44 I HN 0.619 nan 8.210 nan 0.000 0.429 45 H N 5.994 125.136 119.070 0.120 0.000 3.092 45 H HA 0.601 5.157 4.556 0.001 0.000 0.263 45 H C -0.132 175.268 175.328 0.120 0.000 1.611 45 H CA 0.001 56.132 56.048 0.139 0.000 1.457 45 H CB 0.487 30.293 29.762 0.074 0.000 1.731 45 H HN 0.759 nan 8.280 nan 0.000 0.532 46 A N 4.207 127.140 122.820 0.188 0.000 2.511 46 A HA 0.515 4.835 4.320 0.001 0.000 0.293 46 A C -2.967 174.684 177.584 0.112 0.000 1.098 46 A CA -1.483 50.636 52.037 0.136 0.000 0.643 46 A CB 1.281 20.343 19.000 0.104 0.000 1.302 46 A HN 0.181 nan 8.150 nan 0.000 0.446 47 P HA 0.352 nan 4.420 nan 0.000 0.288 47 P C -2.046 175.285 177.300 0.051 0.000 1.267 47 P CA -1.515 61.619 63.100 0.056 0.000 0.815 47 P CB 0.756 32.484 31.700 0.047 0.000 0.989 48 P HA -0.259 nan 4.420 nan 0.000 0.216 48 P C 1.181 178.531 177.300 0.083 0.000 1.154 48 P CA 1.844 64.961 63.100 0.028 0.000 0.865 48 P CB -0.080 31.589 31.700 -0.052 0.000 0.789 49 E N -0.143 120.095 120.200 0.064 0.000 2.058 49 E HA -0.158 4.193 4.350 0.001 0.000 0.194 49 E C 1.881 178.562 176.600 0.135 0.000 0.997 49 E CA 1.681 58.147 56.400 0.110 0.000 0.801 49 E CB -2.001 27.738 29.700 0.064 0.000 0.746 49 E HN 0.253 nan 8.360 nan 0.000 0.450 50 T N 2.030 116.638 114.554 0.089 0.000 2.708 50 T HA -0.084 4.266 4.350 0.001 0.000 0.266 50 T C 2.317 177.055 174.700 0.063 0.000 1.037 50 T CA 1.590 63.731 62.100 0.068 0.000 1.146 50 T CB -0.446 68.455 68.868 0.054 0.000 0.865 50 T HN 0.003 nan 8.240 nan 0.000 0.435 51 V N 0.879 120.838 119.914 0.075 0.000 2.255 51 V HA -0.186 3.934 4.120 0.001 0.000 0.247 51 V C 2.090 178.228 176.094 0.074 0.000 1.051 51 V CA 1.606 63.938 62.300 0.053 0.000 1.018 51 V CB -0.796 31.069 31.823 0.069 0.000 0.641 51 V HN 0.678 nan 8.190 nan 0.000 0.445 52 W N 1.540 122.818 121.300 -0.037 0.000 2.342 52 W HA -0.265 4.396 4.660 0.001 0.000 0.297 52 W C 2.699 179.214 176.519 -0.006 0.000 1.213 52 W CA 2.147 59.473 57.345 -0.032 0.000 1.251 52 W CB -0.225 29.211 29.460 -0.041 0.000 1.136 52 W HN 0.523 nan 8.180 nan 0.000 0.526 53 S N 0.015 115.694 115.700 -0.035 0.000 2.469 53 S HA -0.158 4.313 4.470 0.001 0.000 0.238 53 S C 1.489 175.997 174.600 -0.154 0.000 0.998 53 S CA 1.499 59.633 58.200 -0.110 0.000 0.957 53 S CB -0.602 62.601 63.200 0.005 0.000 0.764 53 S HN 0.085 nan 8.310 nan 0.000 0.514 54 V N 0.708 120.539 119.914 -0.139 0.000 2.672 54 V HA 0.068 4.188 4.120 0.001 0.000 0.242 54 V C 2.543 178.561 176.094 -0.126 0.000 1.059 54 V CA 0.862 63.107 62.300 -0.091 0.000 1.081 54 V CB -0.419 31.372 31.823 -0.052 0.000 0.752 54 V HN 0.417 nan 8.190 nan 0.000 0.472 55 V N 2.059 121.812 119.914 -0.268 0.000 2.407 55 V HA -0.247 3.874 4.120 0.001 0.000 0.248 55 V C 2.659 178.533 176.094 -0.367 0.000 1.055 55 V CA 2.451 64.592 62.300 -0.264 0.000 1.049 55 V CB -1.002 30.692 31.823 -0.215 0.000 0.662 55 V HN 0.709 nan 8.190 nan 0.000 0.455 56 R N 0.267 120.286 120.500 -0.802 0.000 2.237 56 R HA -0.084 4.257 4.340 0.001 0.000 0.219 56 R C 1.327 177.484 176.300 -0.239 0.000 1.080 56 R CA 0.640 56.270 56.100 -0.784 0.000 0.995 56 R CB -0.269 29.352 30.300 -1.132 0.000 0.875 56 R HN 0.167 nan 8.270 nan 0.000 0.462 57 R N 1.699 122.111 120.500 -0.146 0.000 3.641 57 R HA -0.027 4.313 4.340 0.001 0.000 0.189 57 R C 0.129 176.447 176.300 0.029 0.000 1.706 57 R CA -0.293 55.791 56.100 -0.026 0.000 1.311 57 R CB -0.878 29.402 30.300 -0.033 0.000 1.330 57 R HN 0.327 nan 8.270 nan 0.000 0.727 58 F N 1.624 121.553 119.950 -0.036 0.000 2.408 58 F HA -0.187 4.340 4.527 0.001 0.000 0.300 58 F C 1.558 177.289 175.800 -0.114 0.000 1.090 58 F CA 1.606 59.585 58.000 -0.035 0.000 1.427 58 F CB 0.401 39.442 39.000 0.068 0.000 1.070 58 F HN 0.376 nan 8.300 nan 0.000 0.549 59 D N -0.862 119.507 120.400 -0.051 0.000 2.350 59 D HA -0.034 4.606 4.640 0.001 0.000 0.213 59 D C 0.573 176.707 176.300 -0.276 0.000 1.031 59 D CA 0.212 54.035 54.000 -0.294 0.000 0.861 59 D CB -0.261 40.326 40.800 -0.355 0.000 0.926 59 D HN 0.246 nan 8.370 nan 0.000 0.520 60 R N 1.229 121.602 120.500 -0.211 0.000 2.835 60 R HA 0.216 4.556 4.340 0.001 0.000 0.290 60 R C -1.928 174.223 176.300 -0.249 0.000 1.410 60 R CA -1.145 54.837 56.100 -0.197 0.000 1.590 60 R CB 1.374 31.605 30.300 -0.115 0.000 1.288 60 R HN 0.143 nan 8.270 nan 0.000 0.637 61 P HA -0.120 nan 4.420 nan 0.000 0.222 61 P C 0.475 177.435 177.300 -0.568 0.000 1.153 61 P CA 0.972 63.763 63.100 -0.516 0.000 0.798 61 P CB 0.455 31.827 31.700 -0.547 0.000 0.796 62 Q N -0.818 118.754 119.800 -0.379 0.000 2.466 62 Q HA 0.097 4.437 4.340 0.001 0.000 0.210 62 Q C 1.878 177.723 176.000 -0.258 0.000 0.961 62 Q CA 0.418 56.033 55.803 -0.312 0.000 0.953 62 Q CB -1.420 27.185 28.738 -0.221 0.000 1.011 62 Q HN 0.276 nan 8.270 nan 0.000 0.516 63 I N -0.190 120.235 120.570 -0.241 0.000 2.252 63 I HA -0.235 3.935 4.170 0.001 0.000 0.245 63 I C 1.502 177.579 176.117 -0.067 0.000 1.102 63 I CA 1.527 62.763 61.300 -0.107 0.000 1.385 63 I CB -0.009 37.988 38.000 -0.005 0.000 1.064 63 I HN 0.401 nan 8.210 nan 0.000 0.414 64 Y N -0.611 119.601 120.300 -0.146 0.000 2.423 64 Y HA 0.424 4.974 4.550 0.001 0.000 0.257 64 Y C 0.642 176.388 175.900 -0.257 0.000 1.087 64 Y CA -0.970 57.027 58.100 -0.172 0.000 1.258 64 Y CB -0.367 38.032 38.460 -0.102 0.000 1.237 64 Y HN -0.252 nan 8.280 nan 0.000 0.517 65 K N 1.531 121.549 120.400 -0.637 0.000 2.185 65 K HA 0.258 4.578 4.320 0.001 0.000 0.271 65 K C -1.041 175.359 176.600 -0.333 0.000 1.013 65 K CA -0.499 55.540 56.287 -0.413 0.000 0.943 65 K CB 0.667 32.910 32.500 -0.427 0.000 0.998 65 K HN 0.289 nan 8.250 nan 0.000 0.468 66 H N 0.339 119.402 119.070 -0.012 0.000 2.499 66 H HA 0.244 4.801 4.556 0.001 0.000 0.352 66 H C -0.355 175.021 175.328 0.080 0.000 1.237 66 H CA -0.264 55.741 56.048 -0.072 0.000 1.343 66 H CB 0.368 30.048 29.762 -0.136 0.000 1.578 66 H HN 0.580 nan 8.280 nan 0.000 0.577 67 F N -1.776 118.213 119.950 0.066 0.000 2.926 67 F HA -0.203 4.324 4.527 0.001 0.000 0.288 67 F C -0.596 175.176 175.800 -0.048 0.000 0.756 67 F CA 0.099 58.102 58.000 0.004 0.000 1.292 67 F CB -1.982 37.023 39.000 0.008 0.000 1.482 67 F HN 0.270 nan 8.300 nan 0.000 0.400 68 I N 0.515 121.094 120.570 0.015 0.000 2.362 68 I HA 0.202 4.372 4.170 0.001 0.000 0.289 68 I C 1.176 177.252 176.117 -0.069 0.000 0.994 68 I CA -0.459 60.811 61.300 -0.050 0.000 1.158 68 I CB 1.705 39.629 38.000 -0.127 0.000 1.315 68 I HN 0.074 nan 8.210 nan 0.000 0.451 69 K N 3.775 124.142 120.400 -0.055 0.000 2.168 69 K HA 0.127 4.448 4.320 0.001 0.000 0.201 69 K C 0.263 176.820 176.600 -0.071 0.000 1.049 69 K CA 0.710 56.964 56.287 -0.056 0.000 0.974 69 K CB 0.494 32.972 32.500 -0.036 0.000 0.792 69 K HN 0.724 nan 8.250 nan 0.000 0.463 70 S N -0.874 114.778 115.700 -0.081 0.000 2.535 70 S HA 0.331 4.801 4.470 0.001 0.000 0.272 70 S C -1.205 173.325 174.600 -0.117 0.000 1.149 70 S CA -1.065 57.080 58.200 -0.092 0.000 0.888 70 S CB 1.446 64.603 63.200 -0.072 0.000 1.110 70 S HN 0.207 nan 8.310 nan 0.000 0.463 71 C N 4.222 123.436 119.300 -0.143 0.000 2.789 71 C HA 0.711 5.171 4.460 0.001 0.000 0.324 71 C C -0.481 174.398 174.990 -0.186 0.000 1.042 71 C CA -0.389 58.519 59.018 -0.183 0.000 1.396 71 C CB -1.323 26.269 27.740 -0.247 0.000 1.870 71 C HN 1.101 nan 8.230 nan 0.000 0.470 72 N N 3.373 121.980 118.700 -0.155 0.000 2.443 72 N HA 0.813 5.554 4.740 0.001 0.000 0.293 72 N C -0.269 175.139 175.510 -0.169 0.000 1.159 72 N CA -0.646 52.314 53.050 -0.151 0.000 0.904 72 N CB 1.812 40.241 38.487 -0.098 0.000 1.214 72 N HN 0.519 nan 8.380 nan 0.000 0.513 73 V N -2.468 117.330 119.914 -0.193 0.000 3.182 73 V HA 0.616 4.736 4.120 0.001 0.000 0.311 73 V C 0.178 176.244 176.094 -0.046 0.000 1.221 73 V CA -1.159 61.028 62.300 -0.189 0.000 1.060 73 V CB 1.088 32.573 31.823 -0.564 0.000 1.164 73 V HN 0.741 nan 8.190 nan 0.000 0.466 74 S N 0.182 115.924 115.700 0.070 0.000 2.549 74 S HA 0.067 4.538 4.470 0.001 0.000 0.286 74 S C 0.943 175.611 174.600 0.114 0.000 1.314 74 S CA 0.458 58.725 58.200 0.111 0.000 1.062 74 S CB 0.410 63.710 63.200 0.167 0.000 0.865 74 S HN 0.961 nan 8.310 nan 0.000 0.498 75 E N 1.237 121.479 120.200 0.070 0.000 2.515 75 E HA -0.132 4.218 4.350 0.001 0.000 0.201 75 E C -0.279 176.372 176.600 0.085 0.000 1.071 75 E CA 0.653 57.090 56.400 0.062 0.000 0.880 75 E CB 0.100 29.821 29.700 0.034 0.000 0.828 75 E HN 0.644 nan 8.360 nan 0.000 0.540 76 D N -0.316 120.147 120.400 0.105 0.000 2.795 76 D HA 0.049 4.690 4.640 0.001 0.000 0.335 76 D C -0.808 175.570 176.300 0.129 0.000 1.262 76 D CA -0.585 53.472 54.000 0.094 0.000 0.885 76 D CB -0.698 40.134 40.800 0.053 0.000 1.047 76 D HN 0.017 nan 8.370 nan 0.000 0.500 77 F N 1.063 121.022 119.950 0.016 0.000 2.394 77 F HA 0.479 5.006 4.527 0.001 0.000 0.340 77 F C -0.121 175.690 175.800 0.018 0.000 1.105 77 F CA -0.725 57.289 58.000 0.023 0.000 1.124 77 F CB 1.382 40.402 39.000 0.034 0.000 1.145 77 F HN 0.046 nan 8.300 nan 0.000 0.505 78 E N 7.262 126.963 120.200 -0.832 0.000 2.218 78 E HA 0.210 4.560 4.350 0.001 0.000 0.263 78 E C -0.996 174.942 176.600 -1.103 0.000 0.879 78 E CA -0.935 55.022 56.400 -0.739 0.000 0.762 78 E CB 1.541 31.044 29.700 -0.329 0.000 1.166 78 E HN 0.877 nan 8.360 nan 0.000 0.415 79 M N 6.845 125.925 119.600 -0.866 0.000 2.760 79 M HA 0.095 4.576 4.480 0.001 0.000 0.314 79 M C -0.664 175.473 176.300 -0.270 0.000 1.582 79 M CA 0.414 55.435 55.300 -0.466 0.000 1.484 79 M CB -0.435 32.147 32.600 -0.030 0.000 1.621 79 M HN 0.436 nan 8.290 nan 0.000 0.470 80 R N 2.802 123.132 120.500 -0.283 0.000 2.774 80 R HA 0.583 4.924 4.340 0.001 0.000 0.272 80 R C -1.290 174.916 176.300 -0.156 0.000 1.000 80 R CA -1.093 54.907 56.100 -0.168 0.000 0.906 80 R CB 0.883 31.100 30.300 -0.139 0.000 1.227 80 R HN 0.238 nan 8.270 nan 0.000 0.468 81 V N 1.510 121.365 119.914 -0.099 0.000 2.720 81 V HA 0.153 4.274 4.120 0.001 0.000 0.307 81 V C 1.497 177.549 176.094 -0.071 0.000 1.071 81 V CA 2.196 64.449 62.300 -0.079 0.000 1.199 81 V CB 0.504 32.309 31.823 -0.030 0.000 0.900 81 V HN 1.159 nan 8.190 nan 0.000 0.494 82 G N 2.620 111.382 108.800 -0.062 0.000 2.284 82 G HA2 -0.231 3.729 3.960 0.001 0.000 0.216 82 G HA3 -0.231 3.729 3.960 0.001 0.000 0.216 82 G C 0.450 175.341 174.900 -0.014 0.000 1.009 82 G CA -0.036 45.050 45.100 -0.024 0.000 0.625 82 G HN 1.346 nan 8.290 nan 0.000 0.501 83 C N 2.069 121.334 119.300 -0.058 0.000 2.656 83 C HA 0.846 5.306 4.460 0.001 0.000 0.391 83 C C 1.032 176.097 174.990 0.125 0.000 1.300 83 C CA 0.458 59.494 59.018 0.031 0.000 2.302 83 C CB 0.494 28.237 27.740 0.004 0.000 2.655 83 C HN 1.281 nan 8.230 nan 0.000 0.656 84 T N -0.451 114.263 114.554 0.266 0.000 2.930 84 T HA 0.839 5.189 4.350 0.001 0.000 0.290 84 T C -0.760 174.148 174.700 0.346 0.000 1.052 84 T CA -0.836 61.446 62.100 0.303 0.000 1.017 84 T CB 1.388 70.367 68.868 0.185 0.000 1.137 84 T HN 1.192 nan 8.240 nan 0.000 0.511 85 R N 0.523 121.162 120.500 0.232 0.000 2.548 85 R HA 0.599 4.939 4.340 0.001 0.000 0.280 85 R C -2.185 174.079 176.300 -0.060 0.000 1.061 85 R CA -0.741 55.358 56.100 -0.000 0.000 0.915 85 R CB 1.189 31.338 30.300 -0.251 0.000 1.210 85 R HN 0.513 nan 8.270 nan 0.000 0.442 86 D N 2.372 122.724 120.400 -0.080 0.000 2.198 86 D HA 0.321 4.962 4.640 0.001 0.000 0.245 86 D C -0.353 175.873 176.300 -0.123 0.000 1.079 86 D CA -0.251 53.705 54.000 -0.074 0.000 0.854 86 D CB 2.108 42.881 40.800 -0.046 0.000 1.148 86 D HN 0.467 nan 8.370 nan 0.000 0.456 87 V N 0.369 120.210 119.914 -0.121 0.000 2.604 87 V HA 0.590 4.711 4.120 0.001 0.000 0.305 87 V C -0.537 175.505 176.094 -0.087 0.000 1.043 87 V CA -0.949 61.270 62.300 -0.135 0.000 0.888 87 V CB 1.849 33.563 31.823 -0.181 0.000 0.995 87 V HN 0.302 nan 8.190 nan 0.000 0.429 88 N N 3.074 121.729 118.700 -0.076 0.000 2.439 88 N HA 0.572 5.313 4.740 0.001 0.000 0.249 88 N C -0.591 174.898 175.510 -0.034 0.000 1.003 88 N CA -0.171 52.851 53.050 -0.047 0.000 0.942 88 N CB 1.607 40.070 38.487 -0.041 0.000 1.115 88 N HN 0.740 nan 8.380 nan 0.000 0.505 89 V N 4.025 123.930 119.914 -0.015 0.000 2.509 89 V HA 0.317 4.437 4.120 0.001 0.000 0.284 89 V C 0.479 176.605 176.094 0.052 0.000 1.047 89 V CA -0.850 61.463 62.300 0.022 0.000 0.952 89 V CB 0.928 32.759 31.823 0.012 0.000 0.988 89 V HN 0.505 nan 8.190 nan 0.000 0.469 90 I N 2.925 123.563 120.570 0.114 0.000 2.322 90 I HA 0.371 4.541 4.170 0.001 0.000 0.292 90 I C 0.769 176.999 176.117 0.188 0.000 1.060 90 I CA 0.172 61.555 61.300 0.138 0.000 1.309 90 I CB 0.722 38.808 38.000 0.144 0.000 1.415 90 I HN 0.662 nan 8.210 nan 0.000 0.492 91 S N 2.945 118.700 115.700 0.091 0.000 2.749 91 S HA 0.397 4.868 4.470 0.001 0.000 0.246 91 S C 1.291 175.914 174.600 0.040 0.000 1.023 91 S CA -0.002 58.227 58.200 0.049 0.000 1.012 91 S CB 0.701 63.897 63.200 -0.006 0.000 0.942 91 S HN 1.195 nan 8.310 nan 0.000 0.531 92 G N 1.579 110.414 108.800 0.057 0.000 2.302 92 G HA2 -0.281 3.679 3.960 0.001 0.000 0.263 92 G HA3 -0.281 3.679 3.960 0.001 0.000 0.263 92 G C -0.001 174.907 174.900 0.014 0.000 0.995 92 G CA 0.739 45.861 45.100 0.037 0.000 0.622 92 G HN 0.607 nan 8.290 nan 0.000 0.538 93 L N 1.005 122.231 121.223 0.006 0.000 2.325 93 L HA 0.474 4.815 4.340 0.001 0.000 0.279 93 L C -0.331 176.538 176.870 -0.003 0.000 1.054 93 L CA -2.129 52.707 54.840 -0.006 0.000 0.804 93 L CB 0.425 42.472 42.059 -0.020 0.000 1.200 93 L HN -0.086 nan 8.230 nan 0.000 0.436 94 P HA -0.339 nan 4.420 nan 0.000 0.253 94 P C -0.125 177.174 177.300 -0.003 0.000 0.953 94 P CA 1.157 64.254 63.100 -0.005 0.000 1.112 94 P CB 0.056 31.752 31.700 -0.007 0.000 0.750 95 A N -0.926 121.891 122.820 -0.005 0.000 3.213 95 A HA 0.221 4.541 4.320 0.001 0.000 0.308 95 A C 0.297 177.877 177.584 -0.007 0.000 1.177 95 A CA -0.273 51.760 52.037 -0.006 0.000 1.010 95 A CB -1.334 17.661 19.000 -0.008 0.000 1.092 95 A HN 0.380 nan 8.150 nan 0.000 0.583 96 N N 1.278 119.974 118.700 -0.006 0.000 2.236 96 N HA -0.022 4.718 4.740 0.001 0.000 0.274 96 N C -0.085 175.417 175.510 -0.013 0.000 1.339 96 N CA 1.233 54.278 53.050 -0.009 0.000 0.845 96 N CB 0.177 38.660 38.487 -0.008 0.000 1.091 96 N HN 0.361 nan 8.380 nan 0.000 0.489 97 T N 1.838 116.385 114.554 -0.013 0.000 2.885 97 T HA 0.561 4.911 4.350 0.001 0.000 0.285 97 T C -1.048 173.644 174.700 -0.013 0.000 1.019 97 T CA -0.625 61.465 62.100 -0.017 0.000 1.010 97 T CB 0.628 69.487 68.868 -0.014 0.000 1.022 97 T HN 0.359 nan 8.240 nan 0.000 0.466 98 S N 3.120 118.807 115.700 -0.022 0.000 2.775 98 S HA 0.445 4.916 4.470 0.001 0.000 0.277 98 S C -0.769 173.828 174.600 -0.005 0.000 1.156 98 S CA -0.728 57.465 58.200 -0.012 0.000 1.081 98 S CB 0.542 63.723 63.200 -0.031 0.000 1.054 98 S HN 0.719 nan 8.310 nan 0.000 0.482 99 R N 3.328 123.847 120.500 0.031 0.000 2.234 99 R HA 0.337 4.677 4.340 0.001 0.000 0.324 99 R C -0.696 175.668 176.300 0.107 0.000 1.054 99 R CA -0.070 56.062 56.100 0.054 0.000 0.912 99 R CB 0.489 30.826 30.300 0.062 0.000 1.030 99 R HN 0.641 nan 8.270 nan 0.000 0.455 100 E N 4.226 124.497 120.200 0.119 0.000 2.199 100 E HA 0.215 4.566 4.350 0.001 0.000 0.265 100 E C -0.912 175.916 176.600 0.381 0.000 0.882 100 E CA -0.828 55.710 56.400 0.230 0.000 0.759 100 E CB 2.591 32.316 29.700 0.041 0.000 1.148 100 E HN 0.384 nan 8.360 nan 0.000 0.412 101 R N 3.540 124.274 120.500 0.391 0.000 2.393 101 R HA 0.306 4.646 4.340 0.001 0.000 0.310 101 R C -0.892 175.580 176.300 0.286 0.000 0.968 101 R CA -0.817 55.465 56.100 0.304 0.000 0.867 101 R CB 0.847 31.262 30.300 0.192 0.000 1.124 101 R HN 0.395 nan 8.270 nan 0.000 0.450 102 L N 4.234 125.423 121.223 -0.057 0.000 2.360 102 L HA 0.142 4.483 4.340 0.001 0.000 0.276 102 L C 0.054 176.916 176.870 -0.013 0.000 1.121 102 L CA 0.728 55.444 54.840 -0.207 0.000 0.845 102 L CB 1.033 42.605 42.059 -0.812 0.000 1.143 102 L HN 0.767 nan 8.230 nan 0.000 0.452 103 D N 4.658 125.112 120.400 0.090 0.000 2.392 103 D HA 0.216 4.856 4.640 0.001 0.000 0.206 103 D C -0.155 176.188 176.300 0.071 0.000 1.046 103 D CA 0.562 54.612 54.000 0.084 0.000 0.865 103 D CB 0.883 41.752 40.800 0.114 0.000 0.969 103 D HN 0.324 nan 8.370 nan 0.000 0.509 104 L N 0.949 122.220 121.223 0.080 0.000 2.549 104 L HA 0.402 4.742 4.340 0.001 0.000 0.259 104 L C -1.914 175.017 176.870 0.101 0.000 0.934 104 L CA -0.419 54.478 54.840 0.095 0.000 0.865 104 L CB 3.065 45.199 42.059 0.126 0.000 1.352 104 L HN -0.160 nan 8.230 nan 0.000 0.410 105 L N 3.984 125.267 121.223 0.099 0.000 2.751 105 L HA 0.423 4.764 4.340 0.001 0.000 0.261 105 L C -2.266 174.682 176.870 0.131 0.000 0.927 105 L CA -0.165 54.764 54.840 0.149 0.000 0.968 105 L CB 1.978 44.094 42.059 0.095 0.000 1.432 105 L HN 0.635 nan 8.230 nan 0.000 0.439 106 D N 3.639 124.135 120.400 0.160 0.000 2.381 106 D HA 0.157 4.798 4.640 0.001 0.000 0.245 106 D C 0.330 176.614 176.300 -0.027 0.000 1.297 106 D CA -0.236 53.789 54.000 0.042 0.000 0.931 106 D CB 1.106 41.891 40.800 -0.025 0.000 1.334 106 D HN 0.504 nan 8.370 nan 0.000 0.535 107 D N 1.375 121.834 120.400 0.098 0.000 2.271 107 D HA -0.161 4.480 4.640 0.001 0.000 0.207 107 D C 0.930 177.090 176.300 -0.233 0.000 0.983 107 D CA 0.911 54.956 54.000 0.075 0.000 0.878 107 D CB 0.590 41.508 40.800 0.197 0.000 0.920 107 D HN 0.497 nan 8.370 nan 0.000 0.479 108 D N 0.473 120.764 120.400 -0.182 0.000 2.084 108 D HA -0.047 4.593 4.640 0.001 0.000 0.199 108 D C 2.102 178.211 176.300 -0.319 0.000 0.981 108 D CA 0.781 54.659 54.000 -0.203 0.000 0.841 108 D CB -0.083 40.645 40.800 -0.121 0.000 0.997 108 D HN 0.212 nan 8.370 nan 0.000 0.454 109 R N 0.058 120.366 120.500 -0.320 0.000 2.276 109 R HA 0.199 4.540 4.340 0.001 0.000 0.203 109 R C 0.045 175.985 176.300 -0.600 0.000 1.017 109 R CA -0.015 55.870 56.100 -0.358 0.000 1.010 109 R CB 0.221 30.389 30.300 -0.220 0.000 0.900 109 R HN 0.079 nan 8.270 nan 0.000 0.469 110 R N 0.228 120.166 120.500 -0.937 0.000 2.855 110 R HA -0.114 4.226 4.340 0.001 0.000 0.288 110 R C -1.581 174.167 176.300 -0.919 0.000 0.942 110 R CA 0.172 55.234 56.100 -1.730 0.000 0.705 110 R CB -1.531 27.932 30.300 -1.396 0.000 1.791 110 R HN 0.006 nan 8.270 nan 0.000 0.478 111 V N 0.816 120.433 119.914 -0.494 0.000 2.711 111 V HA 0.528 4.648 4.120 0.001 0.000 0.304 111 V C 0.124 176.354 176.094 0.226 0.000 1.097 111 V CA -0.405 61.784 62.300 -0.186 0.000 0.906 111 V CB 2.277 33.757 31.823 -0.572 0.000 1.015 111 V HN 0.527 nan 8.190 nan 0.000 0.427 112 T N 2.489 117.216 114.554 0.287 0.000 2.831 112 T HA 0.955 5.306 4.350 0.001 0.000 0.287 112 T C -0.450 174.387 174.700 0.227 0.000 1.070 112 T CA 0.029 62.290 62.100 0.268 0.000 1.010 112 T CB 2.113 71.141 68.868 0.267 0.000 1.264 112 T HN 1.417 nan 8.240 nan 0.000 0.532 113 G N 1.032 110.004 108.800 0.287 0.000 2.473 113 G HA2 0.536 4.497 3.960 0.001 0.000 0.298 113 G HA3 0.536 4.497 3.960 0.001 0.000 0.298 113 G C -1.574 173.561 174.900 0.392 0.000 1.575 113 G CA -0.480 44.791 45.100 0.285 0.000 0.846 113 G HN 0.903 nan 8.290 nan 0.000 0.585 114 F N -0.636 119.467 119.950 0.255 0.000 2.790 114 F HA 0.927 5.454 4.527 0.001 0.000 0.337 114 F C -0.322 175.629 175.800 0.250 0.000 1.163 114 F CA -1.435 56.735 58.000 0.282 0.000 0.997 114 F CB 1.682 40.938 39.000 0.426 0.000 1.437 114 F HN 0.510 nan 8.300 nan 0.000 0.512 115 S N 0.736 116.711 115.700 0.458 0.000 2.548 115 S HA 0.555 5.025 4.470 0.001 0.000 0.276 115 S C -1.019 173.839 174.600 0.430 0.000 1.129 115 S CA -0.605 57.771 58.200 0.294 0.000 0.931 115 S CB 1.579 64.897 63.200 0.197 0.000 1.068 115 S HN 0.581 nan 8.310 nan 0.000 0.480 116 I N 3.105 123.908 120.570 0.388 0.000 2.308 116 I HA 0.151 4.322 4.170 0.001 0.000 0.293 116 I C 1.623 177.862 176.117 0.203 0.000 1.078 116 I CA -0.120 61.361 61.300 0.302 0.000 1.292 116 I CB 0.977 39.128 38.000 0.251 0.000 1.423 116 I HN 0.839 nan 8.210 nan 0.000 0.493 117 T N 1.475 116.132 114.554 0.173 0.000 3.065 117 T HA 0.325 4.675 4.350 0.001 0.000 0.252 117 T C 0.631 175.389 174.700 0.097 0.000 1.099 117 T CA 0.104 62.281 62.100 0.129 0.000 1.063 117 T CB 0.313 69.254 68.868 0.123 0.000 0.948 117 T HN 0.712 nan 8.240 nan 0.000 0.506 118 G N -2.176 106.679 108.800 0.090 0.000 2.556 118 G HA2 0.531 4.492 3.960 0.001 0.000 0.294 118 G HA3 0.531 4.492 3.960 0.001 0.000 0.294 118 G C 0.097 175.027 174.900 0.050 0.000 1.516 118 G CA -0.348 44.791 45.100 0.064 0.000 0.824 118 G HN 0.906 nan 8.290 nan 0.000 0.535 119 G N -1.078 107.744 108.800 0.035 0.000 3.753 119 G HA2 0.468 4.428 3.960 0.001 0.000 0.196 119 G HA3 0.468 4.428 3.960 0.001 0.000 0.196 119 G C 0.336 175.244 174.900 0.013 0.000 1.538 119 G CA 1.143 46.255 45.100 0.021 0.000 1.040 119 G HN 1.980 nan 8.290 nan 0.000 0.427 120 E N 0.271 120.480 120.200 0.014 0.000 2.182 120 E HA 0.632 4.982 4.350 0.001 0.000 0.258 120 E C 0.014 176.621 176.600 0.012 0.000 0.879 120 E CA 0.432 56.835 56.400 0.004 0.000 0.754 120 E CB -0.400 29.296 29.700 -0.007 0.000 1.162 120 E HN 1.936 nan 8.360 nan 0.000 0.419 121 H N 0.578 119.652 119.070 0.007 0.000 3.109 121 H HA 0.525 5.082 4.556 0.001 0.000 0.298 121 H C 1.479 176.806 175.328 -0.001 0.000 1.248 121 H CA 1.080 57.135 56.048 0.010 0.000 1.204 121 H CB -0.466 29.300 29.762 0.007 0.000 1.367 121 H HN 0.855 nan 8.280 nan 0.000 0.592 122 R N 0.298 120.795 120.500 -0.005 0.000 2.469 122 R HA 0.502 4.842 4.340 0.001 0.000 0.250 122 R C 0.438 176.744 176.300 0.009 0.000 0.909 122 R CA 0.606 56.692 56.100 -0.024 0.000 1.050 122 R CB -0.083 30.177 30.300 -0.066 0.000 1.256 122 R HN 0.532 nan 8.270 nan 0.000 0.550 123 L N 2.292 123.536 121.223 0.035 0.000 2.574 123 L HA 0.432 4.772 4.340 0.001 0.000 0.258 123 L C -0.750 176.184 176.870 0.107 0.000 1.520 123 L CA -0.872 54.016 54.840 0.080 0.000 0.775 123 L CB 1.393 43.477 42.059 0.042 0.000 1.028 123 L HN 0.098 nan 8.230 nan 0.000 0.516 124 R N 1.883 122.436 120.500 0.088 0.000 2.421 124 R HA 0.095 4.436 4.340 0.001 0.000 0.305 124 R C 0.235 176.602 176.300 0.113 0.000 1.039 124 R CA 0.012 56.165 56.100 0.089 0.000 1.003 124 R CB 0.284 30.622 30.300 0.062 0.000 0.959 124 R HN 0.423 nan 8.270 nan 0.000 0.427 125 N N 1.186 119.962 118.700 0.126 0.000 2.869 125 N HA -0.242 4.498 4.740 0.001 0.000 0.249 125 N C -0.551 175.048 175.510 0.148 0.000 1.104 125 N CA 0.615 53.739 53.050 0.123 0.000 0.760 125 N CB -1.867 36.672 38.487 0.086 0.000 1.108 125 N HN 0.623 nan 8.380 nan 0.000 0.555 126 Y N 1.541 121.869 120.300 0.048 0.000 2.683 126 Y HA 0.167 4.717 4.550 0.001 0.000 0.340 126 Y C 0.834 176.733 175.900 -0.002 0.000 1.245 126 Y CA 0.768 58.883 58.100 0.024 0.000 1.485 126 Y CB 0.491 38.958 38.460 0.012 0.000 1.328 126 Y HN 0.161 nan 8.280 nan 0.000 0.603 127 K N 3.785 123.897 120.400 -0.480 0.000 2.670 127 K HA 0.372 4.693 4.320 0.001 0.000 0.274 127 K C -1.721 174.594 176.600 -0.475 0.000 1.068 127 K CA -0.378 55.709 56.287 -0.334 0.000 0.967 127 K CB 0.604 33.054 32.500 -0.084 0.000 1.297 127 K HN 0.615 nan 8.250 nan 0.000 0.477 128 S N 2.066 117.423 115.700 -0.572 0.000 2.621 128 S HA 0.818 5.288 4.470 0.001 0.000 0.302 128 S C -0.922 173.644 174.600 -0.055 0.000 1.093 128 S CA -0.541 57.474 58.200 -0.309 0.000 1.017 128 S CB 1.832 64.853 63.200 -0.299 0.000 1.077 128 S HN 0.276 nan 8.310 nan 0.000 0.517 129 V N 1.875 121.878 119.914 0.148 0.000 2.760 129 V HA 0.626 4.747 4.120 0.001 0.000 0.309 129 V C -0.603 175.684 176.094 0.322 0.000 1.077 129 V CA -0.526 61.895 62.300 0.201 0.000 0.910 129 V CB 2.338 34.256 31.823 0.158 0.000 1.008 129 V HN 1.094 nan 8.190 nan 0.000 0.424 130 T N 2.654 117.370 114.554 0.270 0.000 2.824 130 T HA 0.700 5.050 4.350 0.001 0.000 0.282 130 T C -0.262 174.578 174.700 0.233 0.000 0.993 130 T CA -0.572 61.710 62.100 0.303 0.000 0.967 130 T CB 1.649 70.687 68.868 0.283 0.000 0.960 130 T HN 0.917 nan 8.240 nan 0.000 0.441 131 T N -0.444 114.277 114.554 0.278 0.000 2.893 131 T HA 0.776 5.127 4.350 0.001 0.000 0.293 131 T C -0.668 174.124 174.700 0.153 0.000 1.027 131 T CA -0.709 61.469 62.100 0.131 0.000 0.988 131 T CB 1.267 70.256 68.868 0.202 0.000 1.043 131 T HN 0.327 nan 8.240 nan 0.000 0.461 132 V N 3.234 123.070 119.914 -0.129 0.000 2.667 132 V HA 0.610 4.730 4.120 0.001 0.000 0.308 132 V C -0.465 175.386 176.094 -0.404 0.000 1.048 132 V CA -0.800 61.479 62.300 -0.036 0.000 0.928 132 V CB 1.600 33.462 31.823 0.065 0.000 1.004 132 V HN 0.989 nan 8.190 nan 0.000 0.444 133 H N 2.609 121.658 119.070 -0.034 0.000 2.894 133 H HA 0.488 5.045 4.556 0.001 0.000 0.367 133 H C -0.735 174.452 175.328 -0.235 0.000 1.144 133 H CA -0.792 55.169 56.048 -0.144 0.000 1.180 133 H CB 2.690 32.411 29.762 -0.069 0.000 1.758 133 H HN 0.519 nan 8.280 nan 0.000 0.541 134 R N 1.803 122.093 120.500 -0.350 0.000 2.486 134 R HA 0.485 4.826 4.340 0.001 0.000 0.286 134 R C -1.423 174.371 176.300 -0.845 0.000 0.999 134 R CA -0.381 55.466 56.100 -0.422 0.000 0.993 134 R CB 0.794 30.899 30.300 -0.326 0.000 1.084 134 R HN 0.326 nan 8.270 nan 0.000 0.487 135 F N 0.313 119.889 119.950 -0.624 0.000 2.591 135 F HA 0.324 4.852 4.527 0.001 0.000 0.309 135 F C 0.238 175.492 175.800 -0.909 0.000 1.098 135 F CA -0.506 56.936 58.000 -0.930 0.000 0.937 135 F CB 1.933 39.971 39.000 -1.603 0.000 1.250 135 F HN 0.567 nan 8.300 nan 0.000 0.447 136 E N 1.387 121.381 120.200 -0.343 0.000 2.249 136 E HA 0.731 5.081 4.350 0.001 0.000 0.280 136 E C -0.435 176.220 176.600 0.092 0.000 1.016 136 E CA -0.335 55.994 56.400 -0.118 0.000 0.830 136 E CB 1.021 30.696 29.700 -0.041 0.000 1.081 136 E HN 0.827 nan 8.360 nan 0.000 0.395 145 W N 5.569 126.905 121.300 0.060 0.000 3.021 145 W HA 0.891 5.551 4.660 0.001 0.000 0.337 145 W C -1.673 174.887 176.519 0.069 0.000 1.171 145 W CA -0.788 56.551 57.345 -0.009 0.000 1.060 145 W CB 1.055 30.383 29.460 -0.220 0.000 1.472 145 W HN 0.341 nan 8.180 nan 0.000 0.594 146 T N 1.419 116.078 114.554 0.176 0.000 2.893 146 T HA 0.554 4.905 4.350 0.001 0.000 0.293 146 T C -1.428 173.413 174.700 0.235 0.000 1.027 146 T CA -0.610 61.571 62.100 0.135 0.000 0.988 146 T CB 1.792 70.723 68.868 0.105 0.000 1.043 146 T HN 0.395 nan 8.240 nan 0.000 0.461 147 V N 2.997 123.074 119.914 0.272 0.000 2.444 147 V HA 0.438 4.559 4.120 0.001 0.000 0.294 147 V C -0.153 176.078 176.094 0.230 0.000 1.022 147 V CA -0.732 61.701 62.300 0.221 0.000 0.850 147 V CB 1.748 33.699 31.823 0.212 0.000 0.992 147 V HN 0.735 nan 8.190 nan 0.000 0.426 148 V N 6.271 126.279 119.914 0.156 0.000 2.567 148 V HA 0.456 4.576 4.120 0.001 0.000 0.289 148 V C -0.354 175.812 176.094 0.121 0.000 1.049 148 V CA -0.530 61.870 62.300 0.167 0.000 0.969 148 V CB 1.641 33.522 31.823 0.097 0.000 0.995 148 V HN 0.532 nan 8.190 nan 0.000 0.471 149 L N 4.363 125.677 121.223 0.152 0.000 2.349 149 L HA 0.564 4.904 4.340 0.001 0.000 0.278 149 L C -0.246 176.637 176.870 0.021 0.000 0.996 149 L CA -0.015 54.823 54.840 -0.003 0.000 0.825 149 L CB 1.569 43.575 42.059 -0.088 0.000 1.243 149 L HN 0.799 nan 8.230 nan 0.000 0.412 150 E N 1.928 122.127 120.200 -0.002 0.000 2.222 150 E HA 0.786 5.136 4.350 0.001 0.000 0.267 150 E C -1.094 175.559 176.600 0.088 0.000 0.884 150 E CA -0.390 56.081 56.400 0.119 0.000 0.764 150 E CB 1.671 31.488 29.700 0.194 0.000 1.169 150 E HN 0.635 nan 8.360 nan 0.000 0.413 151 S N 2.548 118.389 115.700 0.235 0.000 2.732 151 S HA 0.782 5.252 4.470 0.001 0.000 0.293 151 S C -1.143 173.586 174.600 0.214 0.000 1.159 151 S CA -0.669 57.658 58.200 0.211 0.000 0.847 151 S CB 1.173 64.578 63.200 0.341 0.000 1.169 151 S HN 0.672 nan 8.310 nan 0.000 0.501 152 Y N -2.651 117.550 120.300 -0.164 0.000 2.741 152 Y HA 0.809 5.359 4.550 0.001 0.000 0.339 152 Y C -1.709 173.728 175.900 -0.770 0.000 1.226 152 Y CA -1.238 56.585 58.100 -0.463 0.000 1.072 152 Y CB 0.876 38.995 38.460 -0.568 0.000 1.331 152 Y HN 0.997 nan 8.280 nan 0.000 0.453 153 V N 2.109 121.707 119.914 -0.528 0.000 2.851 153 V HA 0.878 4.999 4.120 0.001 0.000 0.307 153 V C -2.071 173.945 176.094 -0.131 0.000 1.129 153 V CA -0.399 61.620 62.300 -0.468 0.000 0.932 153 V CB 1.638 33.142 31.823 -0.531 0.000 1.024 153 V HN 1.234 nan 8.190 nan 0.000 0.426 154 V N 5.004 124.930 119.914 0.020 0.000 3.049 154 V HA 0.581 4.701 4.120 0.001 0.000 0.309 154 V C -0.430 175.715 176.094 0.085 0.000 1.148 154 V CA -0.579 61.782 62.300 0.101 0.000 0.990 154 V CB 2.311 34.280 31.823 0.243 0.000 1.039 154 V HN 1.060 nan 8.190 nan 0.000 0.430 155 D N 1.824 122.275 120.400 0.084 0.000 2.378 155 D HA 0.226 4.866 4.640 0.001 0.000 0.238 155 D C -0.559 175.785 176.300 0.073 0.000 1.180 155 D CA 0.358 54.398 54.000 0.067 0.000 0.895 155 D CB 1.705 42.542 40.800 0.062 0.000 1.192 155 D HN 0.369 nan 8.370 nan 0.000 0.438 156 V N 3.467 123.414 119.914 0.056 0.000 2.350 156 V HA 0.180 4.301 4.120 0.001 0.000 0.276 156 V C -2.075 174.042 176.094 0.038 0.000 1.028 156 V CA -1.637 60.695 62.300 0.052 0.000 0.860 156 V CB 1.123 32.973 31.823 0.044 0.000 0.990 156 V HN 0.402 nan 8.190 nan 0.000 0.453 157 P HA -0.021 nan 4.420 nan 0.000 0.255 157 P C 0.947 178.254 177.300 0.011 0.000 1.161 157 P CA 0.307 63.418 63.100 0.018 0.000 0.768 157 P CB 0.417 32.119 31.700 0.003 0.000 0.746 158 E N 2.806 123.013 120.200 0.011 0.000 2.253 158 E HA -0.198 4.152 4.350 0.001 0.000 0.202 158 E C 2.042 178.644 176.600 0.004 0.000 1.014 158 E CA 1.979 58.385 56.400 0.009 0.000 0.823 158 E CB -0.691 29.014 29.700 0.008 0.000 0.736 158 E HN 0.660 nan 8.360 nan 0.000 0.478 159 G N 1.323 110.121 108.800 -0.002 0.000 2.408 159 G HA2 -0.114 3.846 3.960 0.001 0.000 0.213 159 G HA3 -0.114 3.846 3.960 0.001 0.000 0.213 159 G C 0.979 175.874 174.900 -0.007 0.000 1.177 159 G CA -0.071 45.025 45.100 -0.007 0.000 0.802 159 G HN 0.176 nan 8.290 nan 0.000 0.533 160 N N 0.668 119.363 118.700 -0.008 0.000 2.322 160 N HA 0.318 5.058 4.740 0.001 0.000 0.270 160 N C 0.408 175.922 175.510 0.006 0.000 1.286 160 N CA 0.201 53.246 53.050 -0.007 0.000 0.948 160 N CB 0.564 39.043 38.487 -0.014 0.000 1.164 160 N HN 0.328 nan 8.380 nan 0.000 0.551 161 S N -1.869 113.838 115.700 0.011 0.000 2.718 161 S HA 0.290 4.760 4.470 0.001 0.000 0.300 161 S C 0.878 175.498 174.600 0.033 0.000 1.117 161 S CA -0.685 57.526 58.200 0.020 0.000 1.002 161 S CB 2.122 65.332 63.200 0.017 0.000 1.092 161 S HN 0.597 nan 8.310 nan 0.000 0.542 162 E N 0.783 121.004 120.200 0.035 0.000 2.058 162 E HA -0.230 4.121 4.350 0.001 0.000 0.194 162 E C 1.940 178.574 176.600 0.057 0.000 0.997 162 E CA 1.843 58.271 56.400 0.045 0.000 0.801 162 E CB -0.207 29.514 29.700 0.035 0.000 0.746 162 E HN 0.905 nan 8.360 nan 0.000 0.450 163 E N 0.217 120.446 120.200 0.047 0.000 2.110 163 E HA -0.228 4.123 4.350 0.001 0.000 0.193 163 E C 1.458 178.097 176.600 0.066 0.000 0.988 163 E CA 1.552 57.984 56.400 0.053 0.000 0.804 163 E CB -0.129 29.595 29.700 0.039 0.000 0.745 163 E HN 0.174 nan 8.360 nan 0.000 0.458 164 D N 0.709 121.143 120.400 0.056 0.000 2.078 164 D HA -0.118 4.522 4.640 0.001 0.000 0.193 164 D C 2.015 178.376 176.300 0.101 0.000 0.990 164 D CA 2.193 56.227 54.000 0.056 0.000 0.827 164 D CB -0.693 40.118 40.800 0.020 0.000 0.975 164 D HN 0.210 nan 8.370 nan 0.000 0.451 165 T N 0.848 115.464 114.554 0.104 0.000 2.652 165 T HA -0.177 4.174 4.350 0.001 0.000 0.267 165 T C 1.949 176.777 174.700 0.214 0.000 1.039 165 T CA 0.983 63.181 62.100 0.164 0.000 1.153 165 T CB -0.096 68.855 68.868 0.138 0.000 0.863 165 T HN 0.052 nan 8.240 nan 0.000 0.428 166 R N 0.419 121.030 120.500 0.185 0.000 2.103 166 R HA -0.092 4.248 4.340 0.001 0.000 0.242 166 R C 2.374 178.786 176.300 0.187 0.000 1.142 166 R CA 1.261 57.490 56.100 0.214 0.000 0.960 166 R CB -0.822 29.560 30.300 0.138 0.000 0.858 166 R HN 0.294 nan 8.270 nan 0.000 0.439 167 L N 0.294 121.607 121.223 0.150 0.000 2.141 167 L HA -0.108 4.233 4.340 0.001 0.000 0.209 167 L C 1.973 178.931 176.870 0.146 0.000 1.094 167 L CA 1.439 56.355 54.840 0.126 0.000 0.763 167 L CB -0.757 41.364 42.059 0.104 0.000 0.908 167 L HN 0.074 nan 8.230 nan 0.000 0.437 168 F N 0.317 120.271 119.950 0.006 0.000 2.060 168 F HA -0.075 4.452 4.527 0.001 0.000 0.295 168 F C 2.357 178.125 175.800 -0.054 0.000 1.120 168 F CA 1.529 59.507 58.000 -0.037 0.000 1.205 168 F CB -0.952 38.014 39.000 -0.057 0.000 0.986 168 F HN 0.096 nan 8.300 nan 0.000 0.470 169 A N 0.308 123.004 122.820 -0.208 0.000 1.892 169 A HA -0.247 4.073 4.320 0.001 0.000 0.218 169 A C 1.984 179.433 177.584 -0.226 0.000 1.188 169 A CA 2.205 54.001 52.037 -0.403 0.000 0.631 169 A CB -1.288 17.424 19.000 -0.479 0.000 0.822 169 A HN 0.483 nan 8.150 nan 0.000 0.447 170 D N -0.704 119.700 120.400 0.007 0.000 2.158 170 D HA -0.104 4.536 4.640 0.001 0.000 0.197 170 D C 2.027 178.329 176.300 0.003 0.000 0.995 170 D CA 1.876 55.923 54.000 0.079 0.000 0.846 170 D CB -0.578 40.292 40.800 0.116 0.000 0.941 170 D HN 0.464 nan 8.370 nan 0.000 0.456 171 T N -0.076 114.444 114.554 -0.056 0.000 2.770 171 T HA -0.056 4.294 4.350 0.001 0.000 0.263 171 T C 2.255 176.904 174.700 -0.085 0.000 1.039 171 T CA 0.646 62.716 62.100 -0.050 0.000 1.142 171 T CB -0.309 68.537 68.868 -0.036 0.000 0.868 171 T HN -0.032 nan 8.240 nan 0.000 0.435 172 V N 1.397 121.167 119.914 -0.240 0.000 2.295 172 V HA -0.135 3.985 4.120 0.001 0.000 0.246 172 V C 2.364 178.442 176.094 -0.027 0.000 1.049 172 V CA 1.533 63.714 62.300 -0.198 0.000 1.024 172 V CB -0.597 30.950 31.823 -0.460 0.000 0.648 172 V HN 0.436 nan 8.190 nan 0.000 0.447 173 I N -0.135 120.412 120.570 -0.038 0.000 2.394 173 I HA -0.191 3.979 4.170 0.001 0.000 0.251 173 I C 2.622 178.804 176.117 0.108 0.000 1.136 173 I CA 1.283 62.625 61.300 0.071 0.000 1.425 173 I CB -0.319 37.741 38.000 0.100 0.000 1.079 173 I HN 0.212 nan 8.210 nan 0.000 0.425 174 R N 1.233 121.781 120.500 0.079 0.000 2.148 174 R HA -0.070 4.270 4.340 0.001 0.000 0.227 174 R C 1.888 178.253 176.300 0.110 0.000 1.103 174 R CA 1.573 57.724 56.100 0.085 0.000 0.983 174 R CB -0.542 29.795 30.300 0.061 0.000 0.874 174 R HN 0.318 nan 8.270 nan 0.000 0.451 175 L N -0.057 121.247 121.223 0.135 0.000 2.068 175 L HA -0.048 4.292 4.340 0.001 0.000 0.204 175 L C 1.763 178.830 176.870 0.329 0.000 1.076 175 L CA 0.980 55.943 54.840 0.205 0.000 0.753 175 L CB -0.527 41.626 42.059 0.156 0.000 0.910 175 L HN 0.203 nan 8.230 nan 0.000 0.439 176 N N 0.497 119.381 118.700 0.307 0.000 2.061 176 N HA -0.191 4.549 4.740 0.001 0.000 0.193 176 N C 1.914 177.563 175.510 0.233 0.000 1.030 176 N CA 1.423 54.631 53.050 0.264 0.000 0.856 176 N CB -0.478 38.164 38.487 0.259 0.000 1.023 176 N HN 0.256 nan 8.380 nan 0.000 0.424 177 L N 0.823 122.151 121.223 0.176 0.000 2.083 177 L HA -0.165 4.175 4.340 0.001 0.000 0.209 177 L C 2.417 179.342 176.870 0.090 0.000 1.083 177 L CA 1.074 55.976 54.840 0.103 0.000 0.752 177 L CB -0.433 41.678 42.059 0.087 0.000 0.899 177 L HN 0.227 nan 8.230 nan 0.000 0.433 178 Q N 0.137 120.009 119.800 0.120 0.000 2.050 178 Q HA -0.255 4.085 4.340 0.001 0.000 0.202 178 Q C 2.297 178.363 176.000 0.109 0.000 0.980 178 Q CA 1.743 57.611 55.803 0.108 0.000 0.840 178 Q CB -0.006 28.802 28.738 0.116 0.000 0.898 178 Q HN 0.323 nan 8.270 nan 0.000 0.424 179 K N 0.307 120.792 120.400 0.142 0.000 2.057 179 K HA -0.188 4.132 4.320 0.001 0.000 0.207 179 K C 2.024 178.663 176.600 0.064 0.000 1.049 179 K CA 0.849 57.192 56.287 0.093 0.000 0.931 179 K CB -0.140 32.352 32.500 -0.013 0.000 0.714 179 K HN 0.105 nan 8.250 nan 0.000 0.440 180 L N 1.113 122.373 121.223 0.061 0.000 1.990 180 L HA -0.211 4.129 4.340 0.001 0.000 0.213 180 L C 2.254 179.122 176.870 -0.004 0.000 1.072 180 L CA 2.293 57.117 54.840 -0.026 0.000 0.755 180 L CB -0.727 41.229 42.059 -0.172 0.000 0.889 180 L HN 0.265 nan 8.230 nan 0.000 0.432 181 A N -1.880 120.955 122.820 0.025 0.000 1.902 181 A HA -0.207 4.114 4.320 0.001 0.000 0.217 181 A C 2.430 180.045 177.584 0.052 0.000 1.181 181 A CA 1.951 54.015 52.037 0.045 0.000 0.623 181 A CB -1.014 18.022 19.000 0.061 0.000 0.818 181 A HN 0.518 nan 8.150 nan 0.000 0.443 182 S N -0.541 115.190 115.700 0.052 0.000 2.374 182 S HA -0.169 4.301 4.470 0.001 0.000 0.227 182 S C 1.811 176.435 174.600 0.039 0.000 1.037 182 S CA 1.680 59.908 58.200 0.047 0.000 1.024 182 S CB -0.449 62.782 63.200 0.051 0.000 0.861 182 S HN 0.769 nan 8.310 nan 0.000 0.456 183 I N -0.002 120.588 120.570 0.034 0.000 3.783 183 I HA 0.122 4.293 4.170 0.001 0.000 0.310 183 I C 1.758 177.891 176.117 0.027 0.000 1.274 183 I CA 1.093 62.410 61.300 0.028 0.000 1.294 183 I CB -0.211 37.805 38.000 0.026 0.000 1.051 183 I HN 0.271 nan 8.210 nan 0.000 0.435 184 T N -3.031 111.540 114.554 0.028 0.000 3.044 184 T HA 0.224 4.574 4.350 0.001 0.000 0.250 184 T C 1.354 176.084 174.700 0.050 0.000 1.081 184 T CA 0.287 62.407 62.100 0.032 0.000 1.040 184 T CB -0.045 68.837 68.868 0.023 0.000 0.962 184 T HN 0.462 nan 8.240 nan 0.000 0.506 185 E N 1.105 121.339 120.200 0.056 0.000 2.230 185 E HA 0.255 4.605 4.350 0.001 0.000 0.192 185 E C 2.464 179.093 176.600 0.048 0.000 0.987 185 E CA 0.637 57.077 56.400 0.067 0.000 0.841 185 E CB -0.131 29.616 29.700 0.077 0.000 0.783 185 E HN 0.641 nan 8.360 nan 0.000 0.481 186 A N 1.211 124.054 122.820 0.038 0.000 1.873 186 A HA -0.177 4.143 4.320 0.001 0.000 0.215 186 A C 2.155 179.755 177.584 0.028 0.000 1.186 186 A CA 1.226 53.280 52.037 0.029 0.000 0.616 186 A CB -0.423 18.591 19.000 0.023 0.000 0.823 186 A HN 0.122 nan 8.150 nan 0.000 0.442 187 M N -0.679 118.938 119.600 0.029 0.000 2.149 187 M HA -0.175 4.305 4.480 0.001 0.000 0.261 187 M C 2.051 178.370 176.300 0.032 0.000 1.064 187 M CA 1.755 57.072 55.300 0.028 0.000 1.102 187 M CB -0.466 32.150 32.600 0.027 0.000 1.369 187 M HN 0.522 nan 8.290 nan 0.000 0.408 188 N N 0.483 119.208 118.700 0.041 0.000 2.223 188 N HA -0.122 4.619 4.740 0.001 0.000 0.185 188 N C 1.519 177.053 175.510 0.039 0.000 1.016 188 N CA 1.303 54.381 53.050 0.046 0.000 0.863 188 N CB 0.090 38.615 38.487 0.063 0.000 0.983 188 N HN 0.304 nan 8.380 nan 0.000 0.429 189 R N -0.489 120.031 120.500 0.033 0.000 2.062 189 R HA 0.091 4.431 4.340 0.001 0.000 0.226 189 R C 1.124 177.437 176.300 0.022 0.000 1.125 189 R CA 1.338 57.454 56.100 0.026 0.000 0.966 189 R CB -0.445 29.869 30.300 0.022 0.000 0.861 189 R HN 0.227 nan 8.270 nan 0.000 0.433 190 N N 0.623 119.335 118.700 0.020 0.000 2.609 190 N HA -0.082 4.659 4.740 0.001 0.000 0.190 190 N C 0.354 175.875 175.510 0.018 0.000 1.157 190 N CA 0.837 53.897 53.050 0.017 0.000 0.918 190 N CB -0.419 38.077 38.487 0.015 0.000 0.978 190 N HN 0.348 nan 8.380 nan 0.000 0.448 191 N N 0.000 118.713 118.700 0.021 0.000 1.763 191 N HA 0.000 4.740 4.740 0.001 0.000 0.220 191 N CA 0.000 53.063 53.050 0.022 0.000 0.885 191 N CB 0.000 38.502 38.487 0.026 0.000 1.341 191 N HN 0.000 nan 8.380 nan 0.000 0.667