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 3iam_1_7 DATA FIRST_RESID 3 DATA SEQUENCE ASSERELYEA WVELLSWMRE YAQAKGVRFE KEADFPDFIY RMERPYDLPT DATA SEQUENCE TIMTASLSDG LGEPFLLADV SPRHAKLKRI GLRLPRAHIH LHAHYEPGKG DATA SEQUENCE LVTGKIPLTK ERFFALADRA REALAFA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.601 177.584 0.029 0.000 1.274 3 A CA 0.000 52.056 52.037 0.032 0.000 0.836 3 A CB 0.000 19.024 19.000 0.040 0.000 0.831 4 S N 0.556 116.275 115.700 0.033 0.000 2.556 4 S HA 0.085 4.550 4.470 -0.008 0.000 0.216 4 S C 1.573 176.182 174.600 0.015 0.000 0.970 4 S CA 1.318 59.531 58.200 0.022 0.000 0.912 4 S CB -0.345 62.869 63.200 0.024 0.000 0.790 4 S HN 1.599 nan 8.310 nan 0.000 0.504 5 S N 2.283 118.012 115.700 0.048 0.000 2.400 5 S HA -0.152 4.313 4.470 -0.008 0.000 0.232 5 S C 1.619 176.194 174.600 -0.041 0.000 1.025 5 S CA 1.119 59.361 58.200 0.071 0.000 0.993 5 S CB -0.615 62.684 63.200 0.164 0.000 0.808 5 S HN 0.656 nan 8.310 nan 0.000 0.478 6 E N 1.182 121.366 120.200 -0.028 0.000 2.085 6 E HA -0.161 4.184 4.350 -0.008 0.000 0.194 6 E C 2.397 178.957 176.600 -0.065 0.000 0.994 6 E CA 1.043 57.404 56.400 -0.064 0.000 0.801 6 E CB -0.161 29.545 29.700 0.010 0.000 0.743 6 E HN 0.500 nan 8.360 nan 0.000 0.453 7 R N 0.919 121.412 120.500 -0.011 0.000 2.066 7 R HA -0.183 4.152 4.340 -0.008 0.000 0.232 7 R C 2.122 178.383 176.300 -0.066 0.000 1.131 7 R CA 1.615 57.729 56.100 0.022 0.000 0.955 7 R CB -0.068 30.229 30.300 -0.005 0.000 0.851 7 R HN -0.003 nan 8.270 nan 0.000 0.432 8 E N 0.461 120.546 120.200 -0.192 0.000 2.333 8 E HA -0.165 4.181 4.350 -0.008 0.000 0.198 8 E C 1.756 178.035 176.600 -0.535 0.000 1.007 8 E CA 0.529 56.693 56.400 -0.395 0.000 0.845 8 E CB -0.122 29.224 29.700 -0.591 0.000 0.766 8 E HN 0.255 nan 8.360 nan 0.000 0.507 9 L N -0.541 120.421 121.223 -0.435 0.000 2.005 9 L HA -0.135 4.200 4.340 -0.008 0.000 0.207 9 L C 1.605 178.316 176.870 -0.265 0.000 1.072 9 L CA 1.715 56.319 54.840 -0.394 0.000 0.744 9 L CB -0.592 41.195 42.059 -0.454 0.000 0.895 9 L HN 0.202 nan 8.230 nan 0.000 0.433 10 Y N 0.014 120.278 120.300 -0.058 0.000 2.293 10 Y HA -0.189 4.355 4.550 -0.009 0.000 0.291 10 Y C 2.633 178.545 175.900 0.021 0.000 1.137 10 Y CA 1.414 59.542 58.100 0.046 0.000 1.202 10 Y CB -0.567 37.885 38.460 -0.012 0.000 0.990 10 Y HN 0.361 nan 8.280 nan 0.000 0.537 11 E N -0.212 120.015 120.200 0.045 0.000 2.160 11 E HA -0.207 4.138 4.350 -0.008 0.000 0.195 11 E C 2.216 178.769 176.600 -0.077 0.000 0.991 11 E CA 0.998 57.377 56.400 -0.034 0.000 0.810 11 E CB -0.099 29.546 29.700 -0.091 0.000 0.742 11 E HN 0.457 nan 8.360 nan 0.000 0.466 12 A N 0.683 123.447 122.820 -0.092 0.000 1.984 12 A HA -0.098 4.217 4.320 -0.008 0.000 0.214 12 A C 1.877 179.385 177.584 -0.127 0.000 1.173 12 A CA 0.400 52.360 52.037 -0.128 0.000 0.673 12 A CB -0.882 18.067 19.000 -0.085 0.000 0.830 12 A HN 0.657 nan 8.150 nan 0.000 0.453 13 W N 1.261 122.457 121.300 -0.174 0.000 2.363 13 W HA -0.181 4.476 4.660 -0.005 0.000 0.296 13 W C 1.228 177.660 176.519 -0.146 0.000 1.212 13 W CA 2.044 59.311 57.345 -0.130 0.000 1.260 13 W CB 0.040 29.514 29.460 0.023 0.000 1.131 13 W HN 0.190 nan 8.180 nan 0.000 0.530 14 V N 0.701 120.432 119.914 -0.304 0.000 2.515 14 V HA -0.264 3.851 4.120 -0.008 0.000 0.250 14 V C 2.230 178.022 176.094 -0.504 0.000 1.058 14 V CA 2.230 64.270 62.300 -0.432 0.000 1.064 14 V CB -1.031 30.670 31.823 -0.203 0.000 0.675 14 V HN 0.177 nan 8.190 nan 0.000 0.461 15 E N -0.004 119.893 120.200 -0.505 0.000 2.072 15 E HA -0.164 4.182 4.350 -0.008 0.000 0.190 15 E C 2.238 178.114 176.600 -1.207 0.000 0.982 15 E CA 0.839 56.832 56.400 -0.677 0.000 0.803 15 E CB -0.054 29.298 29.700 -0.579 0.000 0.755 15 E HN 0.420 nan 8.360 nan 0.000 0.453 16 L N 1.328 121.846 121.223 -1.175 0.000 2.012 16 L HA -0.197 4.139 4.340 -0.008 0.000 0.210 16 L C 2.186 178.590 176.870 -0.776 0.000 1.073 16 L CA 1.522 55.661 54.840 -1.169 0.000 0.748 16 L CB -0.942 40.700 42.059 -0.695 0.000 0.891 16 L HN 0.271 nan 8.230 nan 0.000 0.431 17 L N -0.648 120.122 121.223 -0.755 0.000 2.042 17 L HA -0.249 4.086 4.340 -0.008 0.000 0.210 17 L C 2.618 179.270 176.870 -0.363 0.000 1.076 17 L CA 1.450 55.975 54.840 -0.525 0.000 0.749 17 L CB -0.722 40.967 42.059 -0.617 0.000 0.893 17 L HN 0.224 nan 8.230 nan 0.000 0.432 18 S N -1.245 114.219 115.700 -0.393 0.000 2.368 18 S HA -0.166 4.300 4.470 -0.008 0.000 0.225 18 S C 1.643 176.253 174.600 0.016 0.000 1.030 18 S CA 1.154 59.226 58.200 -0.213 0.000 0.999 18 S CB -0.279 62.811 63.200 -0.184 0.000 0.844 18 S HN 0.405 nan 8.310 nan 0.000 0.459 19 W N 1.738 122.971 121.300 -0.111 0.000 2.335 19 W HA 0.001 4.657 4.660 -0.007 0.000 0.311 19 W C 2.333 178.873 176.519 0.036 0.000 1.213 19 W CA 0.443 57.800 57.345 0.021 0.000 1.274 19 W CB -1.462 27.925 29.460 -0.121 0.000 1.148 19 W HN 0.342 nan 8.180 nan 0.000 0.498 20 M N -0.274 119.438 119.600 0.186 0.000 2.108 20 M HA -0.214 4.261 4.480 -0.008 0.000 0.261 20 M C 2.180 178.560 176.300 0.134 0.000 1.066 20 M CA 1.716 57.155 55.300 0.231 0.000 1.107 20 M CB -0.718 32.055 32.600 0.288 0.000 1.356 20 M HN -0.054 nan 8.290 nan 0.000 0.406 21 R N -0.255 120.144 120.500 -0.168 0.000 2.115 21 R HA -0.108 4.228 4.340 -0.008 0.000 0.226 21 R C 2.051 178.318 176.300 -0.056 0.000 1.100 21 R CA 1.090 56.965 56.100 -0.374 0.000 0.980 21 R CB -0.202 29.746 30.300 -0.587 0.000 0.875 21 R HN 0.489 nan 8.270 nan 0.000 0.445 22 E N 0.229 120.480 120.200 0.086 0.000 2.007 22 E HA -0.250 4.095 4.350 -0.008 0.000 0.194 22 E C 1.748 178.503 176.600 0.258 0.000 0.999 22 E CA 1.244 57.760 56.400 0.193 0.000 0.811 22 E CB -0.264 29.632 29.700 0.327 0.000 0.762 22 E HN 0.225 nan 8.360 nan 0.000 0.450 23 Y N 0.838 121.249 120.300 0.184 0.000 2.102 23 Y HA -0.341 4.205 4.550 -0.007 0.000 0.280 23 Y C 2.047 178.008 175.900 0.102 0.000 1.178 23 Y CA 2.177 60.330 58.100 0.087 0.000 1.146 23 Y CB -0.680 37.631 38.460 -0.249 0.000 0.968 23 Y HN 0.200 nan 8.280 nan 0.000 0.504 24 A N -0.289 122.739 122.820 0.347 0.000 1.908 24 A HA -0.228 4.087 4.320 -0.008 0.000 0.218 24 A C 1.973 179.639 177.584 0.136 0.000 1.181 24 A CA 1.938 54.142 52.037 0.279 0.000 0.627 24 A CB -0.505 18.660 19.000 0.276 0.000 0.818 24 A HN 0.577 nan 8.150 nan 0.000 0.445 25 Q N -0.870 118.982 119.800 0.086 0.000 2.354 25 Q HA 0.240 4.575 4.340 -0.008 0.000 0.203 25 Q C 2.034 178.048 176.000 0.023 0.000 0.933 25 Q CA 1.200 57.031 55.803 0.046 0.000 0.901 25 Q CB -0.679 28.075 28.738 0.027 0.000 1.007 25 Q HN 0.640 nan 8.270 nan 0.000 0.495 26 A N 0.911 123.739 122.820 0.013 0.000 2.021 26 A HA -0.012 4.304 4.320 -0.008 0.000 0.216 26 A C 1.709 179.237 177.584 -0.092 0.000 1.163 26 A CA 0.749 52.775 52.037 -0.019 0.000 0.676 26 A CB 0.191 19.210 19.000 0.031 0.000 0.818 26 A HN -0.005 nan 8.150 nan 0.000 0.453 27 K N -0.689 119.604 120.400 -0.179 0.000 2.358 27 K HA 0.195 4.510 4.320 -0.008 0.000 0.197 27 K C 0.695 177.260 176.600 -0.059 0.000 1.025 27 K CA 0.564 56.736 56.287 -0.192 0.000 1.104 27 K CB 0.027 32.275 32.500 -0.420 0.000 0.855 27 K HN 0.633 nan 8.250 nan 0.000 0.531 28 G N 2.081 110.875 108.800 -0.010 0.000 2.367 28 G HA2 -0.224 3.732 3.960 -0.008 0.000 0.295 28 G HA3 -0.224 3.732 3.960 -0.008 0.000 0.295 28 G C -0.368 174.576 174.900 0.074 0.000 1.019 28 G CA 0.488 45.608 45.100 0.033 0.000 1.224 28 G HN 0.187 nan 8.290 nan 0.000 0.510 29 V N 1.519 121.510 119.914 0.129 0.000 3.007 29 V HA 0.722 4.837 4.120 -0.008 0.000 0.311 29 V C 0.286 176.499 176.094 0.198 0.000 1.120 29 V CA -1.487 60.930 62.300 0.195 0.000 0.980 29 V CB 1.856 33.873 31.823 0.323 0.000 1.033 29 V HN 0.512 nan 8.190 nan 0.000 0.429 30 R N 3.147 123.748 120.500 0.168 0.000 2.421 30 R HA 0.170 4.505 4.340 -0.008 0.000 0.305 30 R C -0.793 175.586 176.300 0.131 0.000 1.039 30 R CA 0.192 56.367 56.100 0.126 0.000 1.003 30 R CB 0.156 30.494 30.300 0.065 0.000 0.959 30 R HN 0.574 nan 8.270 nan 0.000 0.427 31 F N 1.695 121.652 119.950 0.012 0.000 2.421 31 F HA 0.293 4.815 4.527 -0.008 0.000 0.337 31 F C -0.099 175.682 175.800 -0.032 0.000 1.105 31 F CA -0.559 57.431 58.000 -0.018 0.000 1.049 31 F CB 1.288 40.289 39.000 0.001 0.000 1.139 31 F HN 0.433 nan 8.300 nan 0.000 0.479 32 E N 5.303 125.041 120.200 -0.770 0.000 2.263 32 E HA 0.176 4.522 4.350 -0.008 0.000 0.268 32 E C -1.393 174.823 176.600 -0.639 0.000 0.884 32 E CA -0.995 55.110 56.400 -0.492 0.000 0.766 32 E CB 1.407 30.947 29.700 -0.267 0.000 1.196 32 E HN 0.639 nan 8.360 nan 0.000 0.416 33 K N 3.298 123.502 120.400 -0.327 0.000 2.402 33 K HA -0.001 4.314 4.320 -0.008 0.000 0.285 33 K C 0.233 176.742 176.600 -0.153 0.000 1.054 33 K CA 0.331 56.507 56.287 -0.184 0.000 1.001 33 K CB 0.722 33.204 32.500 -0.029 0.000 0.946 33 K HN 0.471 nan 8.250 nan 0.000 0.473 34 E N 2.794 122.904 120.200 -0.150 0.000 2.364 34 E HA 0.214 4.560 4.350 -0.008 0.000 0.196 34 E C -1.064 175.484 176.600 -0.086 0.000 0.990 34 E CA 0.341 56.669 56.400 -0.121 0.000 0.886 34 E CB 0.867 30.486 29.700 -0.134 0.000 0.866 34 E HN 0.662 nan 8.360 nan 0.000 0.493 35 A N 0.327 123.100 122.820 -0.078 0.000 2.580 35 A HA 0.384 4.700 4.320 -0.008 0.000 0.301 35 A C -1.717 175.819 177.584 -0.081 0.000 1.054 35 A CA -0.907 51.085 52.037 -0.075 0.000 0.751 35 A CB 0.679 19.625 19.000 -0.090 0.000 1.275 35 A HN 0.046 nan 8.150 nan 0.000 0.403 36 D N 0.707 121.076 120.400 -0.051 0.000 2.253 36 D HA 0.573 5.208 4.640 -0.008 0.000 0.249 36 D C -0.277 176.022 176.300 -0.002 0.000 1.049 36 D CA 0.193 54.185 54.000 -0.013 0.000 0.929 36 D CB 0.432 41.235 40.800 0.006 0.000 1.176 36 D HN 0.364 nan 8.370 nan 0.000 0.437 37 F N 1.816 121.753 119.950 -0.022 0.000 2.593 37 F HA 0.066 4.587 4.527 -0.010 0.000 0.393 37 F C -1.169 174.635 175.800 0.007 0.000 1.037 37 F CA -1.121 56.888 58.000 0.015 0.000 1.195 37 F CB 0.288 39.334 39.000 0.076 0.000 1.034 37 F HN 0.398 nan 8.300 nan 0.000 0.552 38 P HA -0.200 nan 4.420 nan 0.000 0.216 38 P C 1.178 178.523 177.300 0.076 0.000 1.150 38 P CA 1.523 64.633 63.100 0.016 0.000 0.837 38 P CB -0.030 31.750 31.700 0.133 0.000 0.786 39 D N -1.558 118.986 120.400 0.240 0.000 2.403 39 D HA -0.178 4.458 4.640 -0.008 0.000 0.227 39 D C 1.338 177.770 176.300 0.219 0.000 0.995 39 D CA 0.550 54.694 54.000 0.241 0.000 0.928 39 D CB -0.567 40.362 40.800 0.215 0.000 0.887 39 D HN 0.245 nan 8.370 nan 0.000 0.529 40 F N 0.599 120.529 119.950 -0.033 0.000 2.553 40 F HA 0.267 4.789 4.527 -0.008 0.000 0.282 40 F C 1.978 177.613 175.800 -0.274 0.000 1.089 40 F CA -0.212 57.620 58.000 -0.279 0.000 1.411 40 F CB 0.069 38.771 39.000 -0.496 0.000 1.125 40 F HN -0.239 nan 8.300 nan 0.000 0.610 41 I N -0.260 120.151 120.570 -0.266 0.000 2.439 41 I HA -0.234 3.931 4.170 -0.008 0.000 0.251 41 I C 1.093 176.970 176.117 -0.400 0.000 1.139 41 I CA 1.182 62.207 61.300 -0.459 0.000 1.438 41 I CB -0.332 37.287 38.000 -0.634 0.000 1.085 41 I HN 0.161 nan 8.210 nan 0.000 0.427 42 Y N 0.284 120.546 120.300 -0.064 0.000 2.444 42 Y HA 0.214 4.760 4.550 -0.006 0.000 0.249 42 Y C 1.258 177.126 175.900 -0.052 0.000 1.134 42 Y CA -0.932 57.141 58.100 -0.044 0.000 1.261 42 Y CB -0.384 38.081 38.460 0.009 0.000 1.143 42 Y HN 0.019 nan 8.280 nan 0.000 0.523 43 R N 1.361 121.873 120.500 0.020 0.000 2.480 43 R HA -0.011 4.325 4.340 -0.008 0.000 0.303 43 R C -0.070 176.190 176.300 -0.066 0.000 0.985 43 R CA 0.436 56.529 56.100 -0.011 0.000 1.051 43 R CB 0.304 30.567 30.300 -0.062 0.000 0.935 43 R HN 0.357 nan 8.270 nan 0.000 0.410 44 M N 2.816 122.407 119.600 -0.015 0.000 2.198 44 M HA -0.047 4.428 4.480 -0.008 0.000 0.218 44 M C 1.738 178.009 176.300 -0.049 0.000 1.236 44 M CA 1.109 56.390 55.300 -0.031 0.000 1.176 44 M CB -0.175 32.422 32.600 -0.005 0.000 1.109 44 M HN 0.685 nan 8.290 nan 0.000 0.449 45 E N 0.496 120.682 120.200 -0.023 0.000 2.472 45 E HA 0.102 4.447 4.350 -0.008 0.000 0.196 45 E C 0.182 176.779 176.600 -0.005 0.000 1.033 45 E CA 0.050 56.438 56.400 -0.020 0.000 0.886 45 E CB -0.177 29.517 29.700 -0.011 0.000 0.944 45 E HN 0.355 nan 8.360 nan 0.000 0.492 46 R N 2.485 122.989 120.500 0.008 0.000 2.817 46 R HA 0.108 4.443 4.340 -0.008 0.000 0.264 46 R C -1.915 174.414 176.300 0.048 0.000 1.009 46 R CA -0.716 55.406 56.100 0.036 0.000 1.133 46 R CB -0.248 30.090 30.300 0.064 0.000 1.013 46 R HN 0.160 nan 8.270 nan 0.000 0.453 47 P HA 0.090 nan 4.420 nan 0.000 0.281 47 P C -1.587 175.793 177.300 0.134 0.000 1.249 47 P CA -0.050 63.094 63.100 0.074 0.000 0.810 47 P CB 0.723 32.448 31.700 0.043 0.000 1.008 48 Y N 1.194 121.479 120.300 -0.025 0.000 2.436 48 Y HA 0.235 4.779 4.550 -0.010 0.000 0.327 48 Y C -0.603 175.271 175.900 -0.044 0.000 1.138 48 Y CA -0.509 57.568 58.100 -0.038 0.000 1.042 48 Y CB 1.735 40.205 38.460 0.017 0.000 1.302 48 Y HN 0.460 nan 8.280 nan 0.000 0.439 49 D N 4.292 124.485 120.400 -0.346 0.000 2.567 49 D HA 0.072 4.708 4.640 -0.008 0.000 0.268 49 D C -0.776 175.322 176.300 -0.337 0.000 1.448 49 D CA -0.093 53.784 54.000 -0.206 0.000 0.811 49 D CB 0.359 41.077 40.800 -0.137 0.000 1.192 49 D HN 0.266 nan 8.370 nan 0.000 0.488 50 L N 2.065 122.868 121.223 -0.701 0.000 2.456 50 L HA 0.210 4.546 4.340 -0.008 0.000 0.272 50 L C -1.089 175.641 176.870 -0.235 0.000 1.189 50 L CA -0.939 53.545 54.840 -0.594 0.000 0.846 50 L CB 0.173 41.622 42.059 -1.018 0.000 1.111 50 L HN -0.230 nan 8.230 nan 0.000 0.475 51 P HA -0.077 nan 4.420 nan 0.000 0.218 51 P C 0.075 177.359 177.300 -0.027 0.000 1.148 51 P CA 1.118 64.187 63.100 -0.052 0.000 0.822 51 P CB 0.144 31.827 31.700 -0.029 0.000 0.784 52 T N -6.143 108.407 114.554 -0.006 0.000 2.626 52 T HA 0.449 4.795 4.350 -0.008 0.000 0.279 52 T C 0.638 175.338 174.700 0.001 0.000 0.983 52 T CA 0.078 62.180 62.100 0.003 0.000 1.059 52 T CB 1.216 70.106 68.868 0.035 0.000 1.396 52 T HN -0.053 nan 8.240 nan 0.000 0.519 53 T N -1.617 112.921 114.554 -0.026 0.000 3.043 53 T HA 0.341 4.686 4.350 -0.008 0.000 0.272 53 T C 0.652 175.523 174.700 0.286 0.000 0.990 53 T CA -0.477 61.566 62.100 -0.095 0.000 0.897 53 T CB -0.706 67.736 68.868 -0.710 0.000 1.111 53 T HN 0.852 nan 8.240 nan 0.000 0.529 54 I N -0.689 120.091 120.570 0.351 0.000 2.321 54 I HA 0.548 4.714 4.170 -0.008 0.000 0.291 54 I C 0.953 177.238 176.117 0.279 0.000 0.998 54 I CA -1.069 60.382 61.300 0.251 0.000 1.227 54 I CB 1.759 39.860 38.000 0.168 0.000 1.368 54 I HN 0.027 nan 8.210 nan 0.000 0.466 55 M N 4.449 123.914 119.600 -0.226 0.000 2.556 55 M HA 0.203 4.678 4.480 -0.008 0.000 0.264 55 M C 0.008 176.157 176.300 -0.251 0.000 1.163 55 M CA 1.074 55.973 55.300 -0.668 0.000 1.186 55 M CB 0.708 32.653 32.600 -1.093 0.000 1.321 55 M HN 0.710 nan 8.290 nan 0.000 0.485 56 T N 1.794 116.280 114.554 -0.114 0.000 2.772 56 T HA 0.708 5.053 4.350 -0.008 0.000 0.288 56 T C -0.922 173.775 174.700 -0.006 0.000 0.994 56 T CA -0.588 61.485 62.100 -0.046 0.000 0.951 56 T CB 1.432 70.240 68.868 -0.101 0.000 0.933 56 T HN 0.335 nan 8.240 nan 0.000 0.447 57 A N 2.804 125.653 122.820 0.049 0.000 2.413 57 A HA 0.946 5.262 4.320 -0.008 0.000 0.307 57 A C -0.087 177.371 177.584 -0.210 0.000 1.087 57 A CA -0.807 51.147 52.037 -0.139 0.000 0.750 57 A CB 1.500 20.446 19.000 -0.091 0.000 1.296 57 A HN 0.879 nan 8.150 nan 0.000 0.423 58 S N 0.437 115.882 115.700 -0.426 0.000 2.618 58 S HA 0.755 5.221 4.470 -0.008 0.000 0.277 58 S C -1.284 173.058 174.600 -0.430 0.000 1.138 58 S CA -0.645 57.341 58.200 -0.358 0.000 0.844 58 S CB 1.099 64.118 63.200 -0.301 0.000 1.127 58 S HN 0.692 nan 8.310 nan 0.000 0.474 59 L N 2.636 123.586 121.223 -0.454 0.000 2.324 59 L HA 0.503 4.838 4.340 -0.008 0.000 0.274 59 L C -0.179 176.166 176.870 -0.874 0.000 1.012 59 L CA -0.285 54.209 54.840 -0.577 0.000 0.859 59 L CB 1.410 43.057 42.059 -0.687 0.000 1.224 59 L HN 0.725 nan 8.230 nan 0.000 0.429 60 S N 0.531 115.984 115.700 -0.412 0.000 2.745 60 S HA 0.513 4.978 4.470 -0.008 0.000 0.292 60 S C -0.445 174.186 174.600 0.051 0.000 1.133 60 S CA -0.899 57.164 58.200 -0.228 0.000 0.998 60 S CB 1.867 64.979 63.200 -0.146 0.000 1.087 60 S HN 0.686 nan 8.310 nan 0.000 0.551 61 D N -0.481 120.010 120.400 0.151 0.000 2.538 61 D HA 0.428 5.063 4.640 -0.008 0.000 0.262 61 D C 1.547 177.920 176.300 0.121 0.000 1.186 61 D CA -0.242 53.898 54.000 0.234 0.000 1.090 61 D CB -0.790 40.173 40.800 0.272 0.000 1.187 61 D HN 0.494 nan 8.370 nan 0.000 0.614 62 G N -0.775 108.091 108.800 0.110 0.000 2.418 62 G HA2 -0.151 3.804 3.960 -0.008 0.000 0.217 62 G HA3 -0.151 3.804 3.960 -0.008 0.000 0.217 62 G C 1.268 176.197 174.900 0.049 0.000 1.158 62 G CA 0.666 45.810 45.100 0.074 0.000 0.771 62 G HN 0.285 nan 8.290 nan 0.000 0.545 63 L N 0.642 121.891 121.223 0.043 0.000 2.554 63 L HA 0.315 4.651 4.340 -0.008 0.000 0.226 63 L C 2.231 179.087 176.870 -0.023 0.000 1.137 63 L CA 0.764 55.611 54.840 0.010 0.000 0.863 63 L CB -0.396 41.666 42.059 0.006 0.000 0.985 63 L HN 0.471 nan 8.230 nan 0.000 0.451 64 G N -1.471 107.317 108.800 -0.021 0.000 2.175 64 G HA2 -0.223 3.732 3.960 -0.008 0.000 0.244 64 G HA3 -0.223 3.732 3.960 -0.008 0.000 0.244 64 G C 0.368 175.213 174.900 -0.091 0.000 0.982 64 G CA -0.230 44.843 45.100 -0.046 0.000 0.641 64 G HN 0.310 nan 8.290 nan 0.000 0.527 65 E N 1.532 121.656 120.200 -0.126 0.000 2.316 65 E HA 0.337 4.682 4.350 -0.008 0.000 0.275 65 E C -2.416 174.099 176.600 -0.140 0.000 1.029 65 E CA -1.597 54.683 56.400 -0.201 0.000 0.871 65 E CB 1.201 30.646 29.700 -0.424 0.000 1.022 65 E HN 0.203 nan 8.360 nan 0.000 0.418 66 P HA 0.046 nan 4.420 nan 0.000 0.276 66 P C -0.073 177.162 177.300 -0.109 0.000 1.235 66 P CA -0.054 62.923 63.100 -0.205 0.000 0.772 66 P CB 0.106 31.692 31.700 -0.189 0.000 0.871 67 F N 2.036 121.950 119.950 -0.060 0.000 2.682 67 F HA 0.491 5.013 4.527 -0.007 0.000 0.308 67 F C -0.272 175.485 175.800 -0.072 0.000 1.093 67 F CA -0.313 57.660 58.000 -0.045 0.000 1.244 67 F CB 0.419 39.413 39.000 -0.011 0.000 1.052 67 F HN 0.071 nan 8.300 nan 0.000 0.573 68 L N 2.282 123.297 121.223 -0.347 0.000 2.513 68 L HA 0.607 4.943 4.340 -0.008 0.000 0.261 68 L C -2.000 174.744 176.870 -0.210 0.000 0.945 68 L CA -0.611 54.094 54.840 -0.226 0.000 0.848 68 L CB 2.330 44.217 42.059 -0.286 0.000 1.334 68 L HN 0.193 nan 8.230 nan 0.000 0.407 69 L N 3.096 124.259 121.223 -0.100 0.000 2.354 69 L HA 0.900 5.236 4.340 -0.008 0.000 0.264 69 L C -0.559 176.316 176.870 0.009 0.000 1.008 69 L CA -0.566 54.233 54.840 -0.070 0.000 0.819 69 L CB 2.202 44.223 42.059 -0.064 0.000 1.339 69 L HN 0.802 nan 8.230 nan 0.000 0.420 70 A N 2.020 124.866 122.820 0.044 0.000 2.408 70 A HA 0.688 5.003 4.320 -0.008 0.000 0.295 70 A C -1.727 175.943 177.584 0.144 0.000 1.040 70 A CA -0.585 51.548 52.037 0.161 0.000 0.707 70 A CB 1.334 20.505 19.000 0.285 0.000 1.235 70 A HN 0.708 nan 8.150 nan 0.000 0.418 71 D N 0.319 120.695 120.400 -0.040 0.000 2.559 71 D HA 0.653 5.288 4.640 -0.008 0.000 0.250 71 D C -1.485 174.415 176.300 -0.666 0.000 1.135 71 D CA -0.660 53.146 54.000 -0.324 0.000 0.955 71 D CB 1.998 42.654 40.800 -0.240 0.000 1.442 71 D HN 0.927 nan 8.370 nan 0.000 0.471 72 V N -0.134 119.260 119.914 -0.868 0.000 2.851 72 V HA 0.362 4.477 4.120 -0.008 0.000 0.307 72 V C -0.943 174.898 176.094 -0.422 0.000 1.129 72 V CA -0.429 61.400 62.300 -0.784 0.000 0.932 72 V CB 1.956 32.961 31.823 -1.363 0.000 1.024 72 V HN 0.747 nan 8.190 nan 0.000 0.426 73 S N 8.919 124.483 115.700 -0.226 0.000 2.537 73 S HA 0.262 4.728 4.470 -0.008 0.000 0.286 73 S C -2.297 172.377 174.600 0.124 0.000 1.299 73 S CA -0.439 57.720 58.200 -0.068 0.000 1.067 73 S CB 0.448 63.626 63.200 -0.038 0.000 0.864 73 S HN 0.823 nan 8.310 nan 0.000 0.494 74 P HA -0.053 nan 4.420 nan 0.000 0.271 74 P C 0.921 178.365 177.300 0.241 0.000 1.228 74 P CA -0.250 63.051 63.100 0.335 0.000 0.797 74 P CB 0.511 32.341 31.700 0.216 0.000 0.914 75 R N 1.077 121.620 120.500 0.071 0.000 2.070 75 R HA -0.146 4.190 4.340 -0.008 0.000 0.232 75 R C 1.246 177.515 176.300 -0.051 0.000 1.138 75 R CA 1.484 57.513 56.100 -0.119 0.000 0.936 75 R CB -1.136 28.876 30.300 -0.479 0.000 0.839 75 R HN 0.475 nan 8.270 nan 0.000 0.429 76 H N 0.828 119.948 119.070 0.082 0.000 2.708 76 H HA 0.432 4.988 4.556 0.001 0.000 0.309 76 H C -0.054 175.314 175.328 0.067 0.000 1.084 76 H CA 0.299 56.386 56.048 0.065 0.000 1.165 76 H CB -0.202 29.596 29.762 0.060 0.000 1.388 76 H HN 0.403 nan 8.280 nan 0.000 0.553 77 A N 0.578 123.492 122.820 0.156 0.000 2.330 77 A HA 0.540 4.855 4.320 -0.008 0.000 0.329 77 A C 0.070 177.705 177.584 0.084 0.000 1.135 77 A CA -0.721 51.382 52.037 0.111 0.000 0.817 77 A CB 1.849 20.904 19.000 0.092 0.000 1.269 77 A HN 0.125 nan 8.150 nan 0.000 0.469 78 K N 0.106 120.546 120.400 0.066 0.000 2.118 78 K HA 0.622 4.937 4.320 -0.008 0.000 0.254 78 K C -0.760 175.870 176.600 0.050 0.000 0.961 78 K CA -0.689 55.630 56.287 0.054 0.000 0.876 78 K CB 0.392 32.919 32.500 0.045 0.000 1.077 78 K HN 0.664 nan 8.250 nan 0.000 0.440 79 L N 1.881 123.134 121.223 0.050 0.000 3.721 79 L HA -0.251 4.084 4.340 -0.008 0.000 0.625 79 L C -0.710 176.204 176.870 0.074 0.000 1.186 79 L CA 1.068 55.947 54.840 0.064 0.000 0.961 79 L CB -1.392 40.707 42.059 0.067 0.000 1.418 79 L HN 0.647 nan 8.230 nan 0.000 0.838 80 K N 2.775 123.211 120.400 0.059 0.000 2.249 80 K HA 0.680 4.996 4.320 -0.008 0.000 0.280 80 K C 0.571 177.194 176.600 0.038 0.000 1.033 80 K CA -0.783 55.515 56.287 0.018 0.000 0.946 80 K CB 1.417 33.899 32.500 -0.031 0.000 1.005 80 K HN 0.382 nan 8.250 nan 0.000 0.469 81 R N 3.050 123.519 120.500 -0.050 0.000 2.734 81 R HA 0.407 4.742 4.340 -0.008 0.000 0.271 81 R C -1.403 174.758 176.300 -0.231 0.000 1.021 81 R CA -0.744 55.275 56.100 -0.135 0.000 0.893 81 R CB 0.611 30.807 30.300 -0.174 0.000 1.244 81 R HN 0.731 nan 8.270 nan 0.000 0.464 82 I N 0.078 120.501 120.570 -0.246 0.000 2.577 82 I HA 0.735 4.900 4.170 -0.008 0.000 0.305 82 I C -0.639 175.325 176.117 -0.255 0.000 0.986 82 I CA -0.587 60.570 61.300 -0.238 0.000 1.189 82 I CB 2.114 40.059 38.000 -0.092 0.000 1.355 82 I HN 0.827 nan 8.210 nan 0.000 0.476 83 G N 7.385 116.056 108.800 -0.215 0.000 2.683 83 G HA2 0.558 4.513 3.960 -0.008 0.000 0.299 83 G HA3 0.558 4.513 3.960 -0.008 0.000 0.299 83 G C -1.446 173.422 174.900 -0.053 0.000 1.432 83 G CA -0.561 44.400 45.100 -0.231 0.000 0.978 83 G HN 0.546 nan 8.290 nan 0.000 0.513 84 L N 2.794 124.017 121.223 -0.000 0.000 2.287 84 L HA 0.644 4.979 4.340 -0.008 0.000 0.287 84 L C 0.213 177.110 176.870 0.045 0.000 1.022 84 L CA -0.903 53.979 54.840 0.070 0.000 0.814 84 L CB 1.716 43.857 42.059 0.136 0.000 1.217 84 L HN 0.327 nan 8.230 nan 0.000 0.420 85 R N 4.792 125.300 120.500 0.013 0.000 2.532 85 R HA 0.487 4.823 4.340 -0.008 0.000 0.297 85 R C -1.556 174.700 176.300 -0.074 0.000 0.984 85 R CA -0.672 55.402 56.100 -0.042 0.000 0.884 85 R CB 1.677 31.979 30.300 0.002 0.000 1.182 85 R HN 0.610 nan 8.270 nan 0.000 0.442 86 L N 7.665 128.821 121.223 -0.111 0.000 2.268 86 L HA 0.321 4.657 4.340 -0.008 0.000 0.289 86 L C -1.650 175.164 176.870 -0.092 0.000 1.064 86 L CA -1.870 52.924 54.840 -0.076 0.000 0.824 86 L CB 1.141 43.157 42.059 -0.070 0.000 1.202 86 L HN 0.352 nan 8.230 nan 0.000 0.433 87 P HA -0.204 nan 4.420 nan 0.000 0.207 87 P C 1.159 178.448 177.300 -0.018 0.000 0.926 87 P CA 1.436 64.517 63.100 -0.032 0.000 0.982 87 P CB 0.164 31.855 31.700 -0.016 0.000 0.686 88 R N -1.004 119.513 120.500 0.028 0.000 2.328 88 R HA 0.052 4.387 4.340 -0.008 0.000 0.207 88 R C 1.571 177.864 176.300 -0.012 0.000 1.056 88 R CA 0.915 57.044 56.100 0.049 0.000 1.016 88 R CB -0.579 29.796 30.300 0.126 0.000 0.872 88 R HN 0.186 nan 8.270 nan 0.000 0.471 89 A N 0.752 123.506 122.820 -0.111 0.000 2.507 89 A HA 0.060 4.376 4.320 -0.008 0.000 0.270 89 A C -0.447 176.737 177.584 -0.666 0.000 1.318 89 A CA -0.255 51.581 52.037 -0.334 0.000 0.924 89 A CB -0.688 18.154 19.000 -0.264 0.000 1.061 89 A HN 0.638 nan 8.150 nan 0.000 0.516 90 H N -1.848 117.192 119.070 -0.050 0.000 2.496 90 H HA -0.174 4.377 4.556 -0.008 0.000 0.323 90 H C -0.716 174.540 175.328 -0.120 0.000 1.054 90 H CA 0.812 56.822 56.048 -0.063 0.000 1.095 90 H CB -2.801 26.994 29.762 0.056 0.000 1.595 90 H HN 0.408 nan 8.280 nan 0.000 0.388 91 I N 2.489 122.896 120.570 -0.273 0.000 2.476 91 I HA 0.296 4.462 4.170 -0.008 0.000 0.281 91 I C -0.049 175.901 176.117 -0.278 0.000 1.040 91 I CA -0.643 60.562 61.300 -0.158 0.000 1.094 91 I CB 1.044 38.986 38.000 -0.096 0.000 1.219 91 I HN 0.443 nan 8.210 nan 0.000 0.450 92 H N 6.032 125.167 119.070 0.108 0.000 2.573 92 H HA 0.672 5.224 4.556 -0.007 0.000 0.351 92 H C -1.090 174.342 175.328 0.173 0.000 1.163 92 H CA -0.951 55.179 56.048 0.137 0.000 1.205 92 H CB 3.053 32.918 29.762 0.171 0.000 1.605 92 H HN 0.224 nan 8.280 nan 0.000 0.525 93 L N 1.752 123.164 121.223 0.315 0.000 2.445 93 L HA 0.255 4.591 4.340 -0.008 0.000 0.262 93 L C -0.967 176.052 176.870 0.249 0.000 0.974 93 L CA -0.479 54.516 54.840 0.258 0.000 0.822 93 L CB 1.730 43.875 42.059 0.144 0.000 1.339 93 L HN 0.648 nan 8.230 nan 0.000 0.409 94 H N 1.817 120.892 119.070 0.009 0.000 2.991 94 H HA 0.741 5.292 4.556 -0.009 0.000 0.304 94 H C -0.443 174.749 175.328 -0.228 0.000 1.040 94 H CA -0.507 55.474 56.048 -0.113 0.000 1.410 94 H CB 1.576 31.284 29.762 -0.091 0.000 1.529 94 H HN 0.644 nan 8.280 nan 0.000 0.509 95 A N 4.281 126.994 122.820 -0.178 0.000 2.274 95 A HA 0.457 4.773 4.320 -0.008 0.000 0.309 95 A C -0.272 177.164 177.584 -0.246 0.000 1.226 95 A CA -0.475 51.490 52.037 -0.120 0.000 0.853 95 A CB 0.318 19.328 19.000 0.018 0.000 1.146 95 A HN 0.732 nan 8.150 nan 0.000 0.518 96 H N 0.121 119.246 119.070 0.092 0.000 3.247 96 H HA 0.462 5.013 4.556 -0.009 0.000 0.262 96 H C -1.553 173.862 175.328 0.144 0.000 1.646 96 H CA -0.195 55.906 56.048 0.087 0.000 1.600 96 H CB 1.184 30.986 29.762 0.068 0.000 1.635 96 H HN 0.674 nan 8.280 nan 0.000 0.915 97 Y N 0.859 121.245 120.300 0.144 0.000 2.322 97 Y HA 0.193 4.738 4.550 -0.008 0.000 0.324 97 Y C -0.849 175.085 175.900 0.056 0.000 1.027 97 Y CA -0.683 57.460 58.100 0.071 0.000 1.179 97 Y CB 0.971 39.445 38.460 0.023 0.000 1.136 97 Y HN 0.378 nan 8.280 nan 0.000 0.449 98 E N 7.455 127.346 120.200 -0.516 0.000 2.266 98 E HA 0.303 4.648 4.350 -0.008 0.000 0.277 98 E C -2.642 173.597 176.600 -0.601 0.000 1.018 98 E CA -2.247 53.915 56.400 -0.398 0.000 0.840 98 E CB 1.175 30.748 29.700 -0.211 0.000 1.082 98 E HN 0.415 nan 8.360 nan 0.000 0.395 99 P HA 0.065 nan 4.420 nan 0.000 0.271 99 P C 0.629 177.860 177.300 -0.116 0.000 1.233 99 P CA 0.341 63.359 63.100 -0.136 0.000 0.764 99 P CB 0.574 32.257 31.700 -0.028 0.000 0.825 100 G N 3.468 112.219 108.800 -0.082 0.000 2.184 100 G HA2 -0.257 3.698 3.960 -0.008 0.000 0.264 100 G HA3 -0.257 3.698 3.960 -0.008 0.000 0.264 100 G C 1.004 175.870 174.900 -0.058 0.000 0.975 100 G CA 0.277 45.354 45.100 -0.038 0.000 0.642 100 G HN 0.485 nan 8.290 nan 0.000 0.536 101 K N -0.237 120.085 120.400 -0.130 0.000 2.274 101 K HA 0.562 4.877 4.320 -0.008 0.000 0.219 101 K C 1.380 177.925 176.600 -0.093 0.000 1.058 101 K CA 1.434 57.660 56.287 -0.101 0.000 0.920 101 K CB 0.011 32.446 32.500 -0.109 0.000 1.124 101 K HN 1.418 nan 8.250 nan 0.000 0.464 102 G N 0.655 109.325 108.800 -0.217 0.000 2.332 102 G HA2 0.033 3.988 3.960 -0.008 0.000 0.265 102 G HA3 0.033 3.988 3.960 -0.008 0.000 0.265 102 G C -1.943 172.938 174.900 -0.032 0.000 1.329 102 G CA -0.729 44.328 45.100 -0.071 0.000 0.949 102 G HN 0.077 nan 8.290 nan 0.000 0.476 103 L N 1.581 122.923 121.223 0.198 0.000 2.433 103 L HA 0.578 4.913 4.340 -0.008 0.000 0.284 103 L C 0.714 177.677 176.870 0.154 0.000 1.120 103 L CA -0.345 54.631 54.840 0.228 0.000 0.879 103 L CB 0.280 42.481 42.059 0.236 0.000 1.232 103 L HN 1.171 nan 8.230 nan 0.000 0.454 104 V N 1.733 121.720 119.914 0.121 0.000 2.769 104 V HA 0.741 4.856 4.120 -0.008 0.000 0.312 104 V C 0.255 176.431 176.094 0.136 0.000 1.058 104 V CA -0.091 62.276 62.300 0.111 0.000 0.952 104 V CB 1.623 33.489 31.823 0.073 0.000 1.019 104 V HN 0.756 nan 8.190 nan 0.000 0.445 105 T N 0.660 115.291 114.554 0.128 0.000 3.281 105 T HA 0.628 4.973 4.350 -0.008 0.000 0.359 105 T C 1.208 175.990 174.700 0.137 0.000 1.459 105 T CA 0.400 62.580 62.100 0.134 0.000 1.114 105 T CB -0.054 68.888 68.868 0.124 0.000 1.162 105 T HN 2.307 nan 8.240 nan 0.000 0.665 106 G N 3.741 112.648 108.800 0.179 0.000 3.548 106 G HA2 -0.366 3.589 3.960 -0.008 0.000 0.224 106 G HA3 -0.366 3.589 3.960 -0.008 0.000 0.224 106 G C 0.803 175.754 174.900 0.085 0.000 1.351 106 G CA 0.722 45.904 45.100 0.135 0.000 0.905 106 G HN 0.698 nan 8.290 nan 0.000 0.561 107 K N -1.181 119.264 120.400 0.074 0.000 2.604 107 K HA 0.308 4.623 4.320 -0.008 0.000 0.201 107 K C -0.233 176.397 176.600 0.050 0.000 1.733 107 K CA -0.127 56.190 56.287 0.049 0.000 1.115 107 K CB 1.033 33.556 32.500 0.038 0.000 1.532 107 K HN 0.320 nan 8.250 nan 0.000 0.595 108 I N 3.898 124.507 120.570 0.064 0.000 2.365 108 I HA 0.193 4.358 4.170 -0.008 0.000 0.291 108 I C -2.544 173.620 176.117 0.078 0.000 1.004 108 I CA -2.516 58.823 61.300 0.064 0.000 1.311 108 I CB 0.553 38.594 38.000 0.068 0.000 1.401 108 I HN -0.167 nan 8.210 nan 0.000 0.491 109 P HA 0.028 nan 4.420 nan 0.000 0.266 109 P C -0.448 176.925 177.300 0.121 0.000 1.215 109 P CA -0.301 62.853 63.100 0.090 0.000 0.763 109 P CB 0.381 32.124 31.700 0.072 0.000 0.806 110 L N 5.664 126.986 121.223 0.164 0.000 2.387 110 L HA 0.204 4.540 4.340 -0.008 0.000 0.267 110 L C 0.613 177.650 176.870 0.277 0.000 1.197 110 L CA 0.201 55.174 54.840 0.222 0.000 1.070 110 L CB -1.191 41.019 42.059 0.252 0.000 1.349 110 L HN 0.338 nan 8.230 nan 0.000 0.422 111 T N -0.395 114.258 114.554 0.164 0.000 2.810 111 T HA 0.193 4.538 4.350 -0.008 0.000 0.277 111 T C 1.092 175.630 174.700 -0.269 0.000 0.973 111 T CA -0.192 61.939 62.100 0.051 0.000 0.949 111 T CB 0.798 69.670 68.868 0.006 0.000 1.075 111 T HN 0.556 nan 8.240 nan 0.000 0.537 112 K N -0.199 119.803 120.400 -0.663 0.000 2.155 112 K HA -0.088 4.227 4.320 -0.008 0.000 0.203 112 K C 2.080 178.502 176.600 -0.297 0.000 1.052 112 K CA 0.914 56.540 56.287 -1.102 0.000 0.948 112 K CB -0.016 31.820 32.500 -1.106 0.000 0.728 112 K HN 0.564 nan 8.250 nan 0.000 0.448 113 E N 0.650 120.734 120.200 -0.192 0.000 2.015 113 E HA -0.215 4.130 4.350 -0.008 0.000 0.191 113 E C 2.043 178.674 176.600 0.052 0.000 0.991 113 E CA 1.057 57.414 56.400 -0.072 0.000 0.802 113 E CB -0.271 29.388 29.700 -0.069 0.000 0.759 113 E HN 0.307 nan 8.360 nan 0.000 0.447 114 R N -0.092 120.442 120.500 0.057 0.000 2.127 114 R HA -0.152 4.183 4.340 -0.008 0.000 0.238 114 R C 2.332 178.721 176.300 0.147 0.000 1.134 114 R CA 1.021 57.179 56.100 0.096 0.000 0.975 114 R CB -0.326 30.035 30.300 0.103 0.000 0.865 114 R HN 0.107 nan 8.270 nan 0.000 0.447 115 F N 0.500 120.478 119.950 0.046 0.000 2.051 115 F HA -0.161 4.361 4.527 -0.008 0.000 0.296 115 F C 1.662 177.496 175.800 0.057 0.000 1.122 115 F CA 1.517 59.560 58.000 0.072 0.000 1.201 115 F CB -0.671 38.394 39.000 0.108 0.000 0.978 115 F HN -0.087 nan 8.300 nan 0.000 0.472 116 F N 0.767 120.710 119.950 -0.011 0.000 2.147 116 F HA -0.283 4.239 4.527 -0.008 0.000 0.301 116 F C 2.549 178.309 175.800 -0.067 0.000 1.084 116 F CA 1.567 59.554 58.000 -0.023 0.000 1.268 116 F CB -1.343 37.722 39.000 0.108 0.000 1.009 116 F HN 0.124 nan 8.300 nan 0.000 0.486 117 A N -0.246 122.642 122.820 0.112 0.000 1.865 117 A HA -0.204 4.112 4.320 -0.008 0.000 0.217 117 A C 2.130 179.687 177.584 -0.046 0.000 1.191 117 A CA 1.744 53.807 52.037 0.044 0.000 0.623 117 A CB -1.203 17.821 19.000 0.039 0.000 0.826 117 A HN 0.321 nan 8.150 nan 0.000 0.444 118 L N -0.291 120.859 121.223 -0.121 0.000 2.012 118 L HA -0.151 4.185 4.340 -0.008 0.000 0.210 118 L C 2.728 179.451 176.870 -0.245 0.000 1.073 118 L CA 2.414 57.149 54.840 -0.174 0.000 0.748 118 L CB -0.744 41.191 42.059 -0.208 0.000 0.891 118 L HN 0.373 nan 8.230 nan 0.000 0.431 119 A N -1.623 120.926 122.820 -0.451 0.000 1.929 119 A HA -0.179 4.136 4.320 -0.008 0.000 0.216 119 A C 2.136 179.593 177.584 -0.212 0.000 1.176 119 A CA 1.574 53.319 52.037 -0.486 0.000 0.628 119 A CB -0.677 17.660 19.000 -1.105 0.000 0.816 119 A HN 0.529 nan 8.150 nan 0.000 0.444 120 D N -0.557 119.814 120.400 -0.048 0.000 2.097 120 D HA -0.118 4.517 4.640 -0.008 0.000 0.197 120 D C 2.153 178.439 176.300 -0.023 0.000 0.984 120 D CA 0.766 54.823 54.000 0.096 0.000 0.826 120 D CB -0.129 40.765 40.800 0.158 0.000 0.973 120 D HN 0.186 nan 8.370 nan 0.000 0.460 121 R N 0.636 121.112 120.500 -0.040 0.000 2.103 121 R HA -0.127 4.208 4.340 -0.008 0.000 0.242 121 R C 2.171 178.424 176.300 -0.078 0.000 1.142 121 R CA 1.130 57.199 56.100 -0.051 0.000 0.960 121 R CB -0.649 29.625 30.300 -0.043 0.000 0.858 121 R HN 0.132 nan 8.270 nan 0.000 0.439 122 A N 0.766 123.532 122.820 -0.090 0.000 1.968 122 A HA -0.124 4.191 4.320 -0.008 0.000 0.217 122 A C 2.264 179.705 177.584 -0.239 0.000 1.169 122 A CA 1.033 53.024 52.037 -0.076 0.000 0.638 122 A CB -0.377 18.644 19.000 0.035 0.000 0.812 122 A HN 0.203 nan 8.150 nan 0.000 0.446 123 R N -0.042 120.201 120.500 -0.428 0.000 2.062 123 R HA -0.132 4.203 4.340 -0.008 0.000 0.231 123 R C 2.046 178.121 176.300 -0.375 0.000 1.136 123 R CA 1.637 57.274 56.100 -0.773 0.000 0.948 123 R CB -0.268 29.694 30.300 -0.564 0.000 0.845 123 R HN 0.643 nan 8.270 nan 0.000 0.430 124 E N 0.113 120.191 120.200 -0.202 0.000 2.058 124 E HA -0.215 4.130 4.350 -0.008 0.000 0.194 124 E C 1.932 178.466 176.600 -0.110 0.000 0.997 124 E CA 1.390 57.716 56.400 -0.124 0.000 0.801 124 E CB -0.166 29.487 29.700 -0.077 0.000 0.746 124 E HN 0.431 nan 8.360 nan 0.000 0.450 125 A N 1.524 124.282 122.820 -0.103 0.000 1.826 125 A HA -0.083 4.232 4.320 -0.008 0.000 0.214 125 A C 2.279 179.825 177.584 -0.063 0.000 1.212 125 A CA 0.896 52.887 52.037 -0.077 0.000 0.605 125 A CB -0.826 18.136 19.000 -0.063 0.000 0.861 125 A HN 0.120 nan 8.150 nan 0.000 0.447 126 L N -0.219 120.983 121.223 -0.036 0.000 2.217 126 L HA 0.035 4.371 4.340 -0.008 0.000 0.211 126 L C 1.616 178.603 176.870 0.195 0.000 1.107 126 L CA 0.214 55.102 54.840 0.079 0.000 0.783 126 L CB -0.426 41.718 42.059 0.141 0.000 0.919 126 L HN 0.399 nan 8.230 nan 0.000 0.442 127 A N -0.393 122.466 122.820 0.065 0.000 2.537 127 A HA -0.041 4.274 4.320 -0.008 0.000 0.260 127 A C 0.637 178.365 177.584 0.240 0.000 1.082 127 A CA 0.007 52.130 52.037 0.143 0.000 0.765 127 A CB -0.233 18.711 19.000 -0.093 0.000 1.019 127 A HN 0.199 nan 8.150 nan 0.000 0.507 128 F N 2.141 122.102 119.950 0.019 0.000 2.163 128 F HA 0.230 4.753 4.527 -0.007 0.000 0.297 128 F C 1.586 177.391 175.800 0.009 0.000 1.094 128 F CA 1.327 59.335 58.000 0.013 0.000 1.290 128 F CB -0.369 38.646 39.000 0.025 0.000 1.017 128 F HN 0.685 nan 8.300 nan 0.000 0.483 129 A N 0.000 122.952 122.820 0.219 0.000 2.254 129 A HA 0.000 4.315 4.320 -0.008 0.000 0.244 129 A CA 0.000 52.108 52.037 0.119 0.000 0.836 129 A CB 0.000 19.067 19.000 0.111 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486