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 2cdf_1_A DATA FIRST_RESID 3 DATA SEQUENCE NQVEQSPQFL SIQEGENLTV YcNSSSVFSS LQWYRQEPGE GPVLLVTVVT DATA SEQUENCE GGEVKKLKRL TFQFGDARKD SSLHITAAQP GDTGLYLcAG ADRGSTLGRL DATA SEQUENCE YFGRGTQLTV WPDIQNPDPA VYQLRDSKSS DKSVcLFTDF DSQTNVSQSK DATA SEQUENCE DSDVYITDKC VLDMRSMDFK SNSAVAWSNK SDFAcANAFN N 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 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.416 175.510 -0.156 0.000 1.280 3 N CA 0.000 52.784 53.050 -0.444 0.000 0.885 3 N CB 0.000 38.166 38.487 -0.535 0.000 1.341 4 Q N 2.307 122.072 119.800 -0.059 0.000 2.398 4 Q HA 0.443 4.783 4.340 -0.000 0.000 0.251 4 Q C -1.306 174.730 176.000 0.060 0.000 0.999 4 Q CA -0.168 55.640 55.803 0.009 0.000 0.874 4 Q CB 1.018 29.750 28.738 -0.009 0.000 1.215 4 Q HN 0.061 nan 8.270 nan 0.000 0.470 5 V N 4.278 124.253 119.914 0.101 0.000 2.370 5 V HA 0.351 4.471 4.120 -0.000 0.000 0.283 5 V C 0.047 176.192 176.094 0.085 0.000 1.023 5 V CA -0.617 61.755 62.300 0.120 0.000 0.857 5 V CB 1.717 33.616 31.823 0.126 0.000 0.985 5 V HN 0.558 nan 8.190 nan 0.000 0.443 6 E N 3.930 124.181 120.200 0.085 0.000 2.158 6 E HA 0.475 4.825 4.350 -0.000 0.000 0.271 6 E C -0.852 175.808 176.600 0.100 0.000 0.911 6 E CA -0.386 56.062 56.400 0.080 0.000 0.767 6 E CB 2.226 31.970 29.700 0.072 0.000 1.120 6 E HN 0.650 nan 8.360 nan 0.000 0.405 7 Q N 0.973 120.832 119.800 0.099 0.000 2.342 7 Q HA 0.571 4.911 4.340 -0.000 0.000 0.267 7 Q C -0.862 175.226 176.000 0.148 0.000 1.038 7 Q CA -0.793 55.093 55.803 0.138 0.000 0.832 7 Q CB 2.168 30.977 28.738 0.117 0.000 1.323 7 Q HN 0.564 nan 8.270 nan 0.000 0.448 8 S N 0.752 116.583 115.700 0.217 0.000 2.537 8 S HA 0.666 5.135 4.470 -0.000 0.000 0.270 8 S C -2.874 171.883 174.600 0.262 0.000 1.142 8 S CA -1.377 56.950 58.200 0.212 0.000 0.870 8 S CB 2.040 65.365 63.200 0.207 0.000 1.112 8 S HN 0.330 nan 8.310 nan 0.000 0.466 9 P HA 0.212 nan 4.420 nan 0.000 0.274 9 P C 0.316 177.664 177.300 0.080 0.000 1.256 9 P CA -0.330 62.859 63.100 0.148 0.000 0.795 9 P CB 0.811 32.605 31.700 0.157 0.000 1.038 10 Q N -0.295 119.525 119.800 0.033 0.000 2.084 10 Q HA -0.071 4.269 4.340 -0.000 0.000 0.202 10 Q C -0.249 175.465 176.000 -0.478 0.000 0.978 10 Q CA 1.472 57.157 55.803 -0.197 0.000 0.844 10 Q CB -0.065 28.583 28.738 -0.150 0.000 0.898 10 Q HN 0.447 nan 8.270 nan 0.000 0.426 11 F N -0.393 119.623 119.950 0.110 0.000 2.565 11 F HA 0.467 4.994 4.527 -0.000 0.000 0.313 11 F C -0.803 175.060 175.800 0.106 0.000 1.091 11 F CA -1.134 56.932 58.000 0.110 0.000 0.915 11 F CB 1.721 40.785 39.000 0.107 0.000 1.208 11 F HN -0.119 nan 8.300 nan 0.000 0.453 12 L N 2.309 123.697 121.223 0.274 0.000 2.441 12 L HA 0.597 4.937 4.340 -0.000 0.000 0.270 12 L C -0.904 176.081 176.870 0.192 0.000 0.973 12 L CA -0.187 54.765 54.840 0.188 0.000 0.842 12 L CB 1.716 43.837 42.059 0.103 0.000 1.239 12 L HN 0.534 nan 8.230 nan 0.000 0.406 13 S N 5.606 121.435 115.700 0.214 0.000 2.454 13 S HA 0.867 5.337 4.470 -0.000 0.000 0.306 13 S C -0.800 173.948 174.600 0.246 0.000 1.100 13 S CA -0.416 57.956 58.200 0.287 0.000 1.087 13 S CB 0.668 64.096 63.200 0.380 0.000 1.019 13 S HN 0.655 nan 8.310 nan 0.000 0.480 14 I N 2.678 123.409 120.570 0.270 0.000 3.004 14 I HA 0.377 4.547 4.170 -0.000 0.000 0.305 14 I C -1.318 174.929 176.117 0.218 0.000 1.312 14 I CA -0.678 60.730 61.300 0.180 0.000 0.992 14 I CB 2.028 40.070 38.000 0.071 0.000 1.282 14 I HN 0.481 nan 8.210 nan 0.000 0.449 15 Q N 4.033 123.921 119.800 0.147 0.000 2.259 15 Q HA 0.233 4.573 4.340 -0.000 0.000 0.249 15 Q C -0.649 175.388 176.000 0.061 0.000 0.914 15 Q CA -0.378 55.503 55.803 0.129 0.000 0.904 15 Q CB 1.284 30.074 28.738 0.086 0.000 1.213 15 Q HN 0.625 nan 8.270 nan 0.000 0.428 16 E N -0.222 120.008 120.200 0.050 0.000 2.467 16 E HA 0.129 4.479 4.350 -0.000 0.000 0.264 16 E C 0.490 177.088 176.600 -0.002 0.000 1.020 16 E CA 0.609 57.014 56.400 0.007 0.000 0.945 16 E CB 0.151 29.852 29.700 0.001 0.000 0.942 16 E HN 0.785 nan 8.360 nan 0.000 0.449 17 G N 2.165 110.953 108.800 -0.021 0.000 2.308 17 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.221 17 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.221 17 G C 0.038 174.920 174.900 -0.029 0.000 1.032 17 G CA 0.123 45.211 45.100 -0.022 0.000 0.623 17 G HN 0.603 nan 8.290 nan 0.000 0.506 18 E N 1.590 121.772 120.200 -0.030 0.000 2.383 18 E HA 0.301 4.651 4.350 -0.000 0.000 0.264 18 E C -0.013 176.536 176.600 -0.085 0.000 1.050 18 E CA -0.396 55.980 56.400 -0.039 0.000 0.896 18 E CB 0.475 30.162 29.700 -0.022 0.000 0.982 18 E HN 0.371 nan 8.360 nan 0.000 0.424 19 N N 1.390 120.035 118.700 -0.091 0.000 2.513 19 N HA 0.422 5.162 4.740 -0.000 0.000 0.274 19 N C -0.320 175.070 175.510 -0.200 0.000 1.189 19 N CA -0.331 52.608 53.050 -0.184 0.000 0.975 19 N CB 0.602 39.042 38.487 -0.079 0.000 1.157 19 N HN 0.312 nan 8.380 nan 0.000 0.465 20 L N -2.607 118.396 121.223 -0.367 0.000 2.518 20 L HA 0.749 5.089 4.340 -0.000 0.000 0.257 20 L C -0.852 175.802 176.870 -0.360 0.000 0.980 20 L CA -0.702 53.974 54.840 -0.274 0.000 0.837 20 L CB 1.978 43.899 42.059 -0.229 0.000 1.410 20 L HN 0.262 nan 8.230 nan 0.000 0.410 21 T N 1.603 116.012 114.554 -0.242 0.000 2.848 21 T HA 0.745 5.095 4.350 -0.000 0.000 0.285 21 T C -0.460 173.888 174.700 -0.588 0.000 0.995 21 T CA -0.470 61.404 62.100 -0.378 0.000 0.970 21 T CB 1.812 70.515 68.868 -0.276 0.000 0.976 21 T HN 0.926 nan 8.240 nan 0.000 0.441 22 V N 0.798 120.328 119.914 -0.641 0.000 2.919 22 V HA 0.856 4.976 4.120 -0.000 0.000 0.316 22 V C -1.745 174.091 176.094 -0.431 0.000 1.077 22 V CA -1.123 60.891 62.300 -0.478 0.000 0.977 22 V CB 1.353 33.081 31.823 -0.159 0.000 1.039 22 V HN 0.856 nan 8.190 nan 0.000 0.441 23 Y N 1.361 121.822 120.300 0.269 0.000 2.499 23 Y HA 0.770 5.320 4.550 -0.000 0.000 0.347 23 Y C -0.053 176.057 175.900 0.349 0.000 0.987 23 Y CA -0.674 57.615 58.100 0.315 0.000 1.044 23 Y CB 2.095 40.669 38.460 0.189 0.000 1.245 23 Y HN 0.999 nan 8.280 nan 0.000 0.461 24 c N 2.861 121.755 118.600 0.490 0.000 2.446 24 c HA 0.694 5.264 4.570 -0.000 0.000 0.329 24 c C -1.411 172.822 174.090 0.237 0.000 1.166 24 c CA -0.667 55.811 56.329 0.249 0.000 1.341 24 c CB -0.569 41.934 42.510 -0.012 0.000 1.970 24 c HN 1.000 nan 8.230 nan 0.000 0.452 25 N N 2.485 121.291 118.700 0.176 0.000 2.240 25 N HA 0.762 5.502 4.740 -0.000 0.000 0.302 25 N C -1.422 174.159 175.510 0.119 0.000 1.106 25 N CA -0.276 52.860 53.050 0.144 0.000 0.778 25 N CB 2.149 40.696 38.487 0.101 0.000 1.431 25 N HN 0.713 nan 8.380 nan 0.000 0.479 26 S N -0.777 114.965 115.700 0.070 0.000 2.541 26 S HA 0.370 4.839 4.470 -0.000 0.000 0.271 26 S C -0.027 174.514 174.600 -0.098 0.000 1.133 26 S CA -0.695 57.501 58.200 -0.007 0.000 0.876 26 S CB 0.924 64.088 63.200 -0.060 0.000 1.105 26 S HN 0.560 nan 8.310 nan 0.000 0.470 27 S N 1.646 117.280 115.700 -0.110 0.000 2.603 27 S HA 0.227 4.697 4.470 -0.000 0.000 0.220 27 S C 0.420 174.908 174.600 -0.187 0.000 0.967 27 S CA -0.248 57.880 58.200 -0.120 0.000 0.920 27 S CB -0.133 63.017 63.200 -0.083 0.000 0.773 27 S HN 0.460 nan 8.310 nan 0.000 0.529 28 S N 1.383 116.896 115.700 -0.312 0.000 2.503 28 S HA 0.564 5.034 4.470 -0.000 0.000 0.301 28 S C -0.207 174.027 174.600 -0.610 0.000 1.087 28 S CA -0.754 57.208 58.200 -0.397 0.000 1.042 28 S CB 1.891 64.844 63.200 -0.411 0.000 1.043 28 S HN 0.166 nan 8.310 nan 0.000 0.489 29 V N 3.340 123.016 119.914 -0.398 0.000 2.637 29 V HA 0.269 4.389 4.120 -0.000 0.000 0.296 29 V C -0.569 175.340 176.094 -0.308 0.000 1.046 29 V CA 0.208 62.311 62.300 -0.327 0.000 1.066 29 V CB -0.260 31.474 31.823 -0.148 0.000 0.968 29 V HN 0.729 nan 8.190 nan 0.000 0.483 30 F N 2.354 122.366 119.950 0.103 0.000 2.443 30 F HA 0.281 4.808 4.527 -0.000 0.000 0.335 30 F C 1.481 177.404 175.800 0.204 0.000 1.104 30 F CA -0.510 57.589 58.000 0.165 0.000 1.013 30 F CB 2.078 41.217 39.000 0.231 0.000 1.136 30 F HN 0.594 nan 8.300 nan 0.000 0.470 31 S N 0.433 116.348 115.700 0.358 0.000 2.461 31 S HA 0.029 4.499 4.470 -0.000 0.000 0.228 31 S C 0.434 175.191 174.600 0.262 0.000 1.005 31 S CA 0.558 58.906 58.200 0.246 0.000 0.942 31 S CB -0.258 63.034 63.200 0.153 0.000 0.776 31 S HN 0.644 nan 8.310 nan 0.000 0.514 32 S N -0.440 115.390 115.700 0.216 0.000 2.588 32 S HA 0.720 5.190 4.470 -0.000 0.000 0.269 32 S C -1.500 172.974 174.600 -0.210 0.000 1.157 32 S CA -1.005 57.205 58.200 0.016 0.000 0.824 32 S CB 1.476 64.649 63.200 -0.046 0.000 1.126 32 S HN 0.498 nan 8.310 nan 0.000 0.464 33 L N 0.830 121.764 121.223 -0.482 0.000 2.464 33 L HA 0.595 4.935 4.340 -0.000 0.000 0.266 33 L C -1.375 175.203 176.870 -0.486 0.000 0.965 33 L CA -0.227 54.265 54.840 -0.579 0.000 0.833 33 L CB 2.031 43.651 42.059 -0.731 0.000 1.296 33 L HN 0.938 nan 8.230 nan 0.000 0.405 34 Q N 2.888 122.416 119.800 -0.453 0.000 2.348 34 Q HA 0.461 4.801 4.340 -0.000 0.000 0.271 34 Q C -1.878 173.892 176.000 -0.383 0.000 1.067 34 Q CA -0.515 55.065 55.803 -0.372 0.000 0.839 34 Q CB 2.458 31.017 28.738 -0.297 0.000 1.354 34 Q HN 0.513 nan 8.270 nan 0.000 0.447 35 W N 0.948 122.033 121.300 -0.358 0.000 2.606 35 W HA 0.503 5.162 4.660 -0.000 0.000 0.332 35 W C -0.990 175.402 176.519 -0.212 0.000 1.052 35 W CA -0.233 57.027 57.345 -0.141 0.000 1.223 35 W CB 1.014 30.435 29.460 -0.065 0.000 1.383 35 W HN 0.501 nan 8.180 nan 0.000 0.524 36 Y N 1.341 121.797 120.300 0.259 0.000 2.499 36 Y HA 0.540 5.090 4.550 -0.000 0.000 0.347 36 Y C -0.004 175.960 175.900 0.106 0.000 0.987 36 Y CA -1.570 56.623 58.100 0.154 0.000 1.044 36 Y CB 2.148 40.698 38.460 0.149 0.000 1.245 36 Y HN 0.236 nan 8.280 nan 0.000 0.461 37 R N 2.401 122.978 120.500 0.127 0.000 2.494 37 R HA 0.405 4.745 4.340 -0.000 0.000 0.305 37 R C -1.390 174.865 176.300 -0.075 0.000 0.959 37 R CA -0.643 55.364 56.100 -0.155 0.000 0.864 37 R CB 1.495 31.602 30.300 -0.322 0.000 1.159 37 R HN 0.857 nan 8.270 nan 0.000 0.446 38 Q N 2.960 122.688 119.800 -0.121 0.000 2.333 38 Q HA 0.254 4.594 4.340 -0.000 0.000 0.267 38 Q C -1.128 174.814 176.000 -0.096 0.000 1.012 38 Q CA -0.575 55.182 55.803 -0.077 0.000 0.824 38 Q CB 1.869 30.569 28.738 -0.063 0.000 1.290 38 Q HN 0.589 nan 8.270 nan 0.000 0.449 39 E N 3.546 123.705 120.200 -0.068 0.000 2.222 39 E HA 0.403 4.753 4.350 -0.000 0.000 0.272 39 E C -2.414 174.163 176.600 -0.040 0.000 0.982 39 E CA -2.221 54.145 56.400 -0.057 0.000 0.842 39 E CB 1.469 31.140 29.700 -0.048 0.000 1.144 39 E HN 0.467 nan 8.360 nan 0.000 0.397 40 P HA 0.052 nan 4.420 nan 0.000 0.268 40 P C 0.391 177.679 177.300 -0.019 0.000 1.204 40 P CA 0.521 63.611 63.100 -0.018 0.000 0.768 40 P CB 0.499 32.197 31.700 -0.005 0.000 0.842 41 G N 1.282 110.070 108.800 -0.020 0.000 2.179 41 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.260 41 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.260 41 G C -0.080 174.804 174.900 -0.027 0.000 0.977 41 G CA -0.052 45.035 45.100 -0.021 0.000 0.641 41 G HN 0.573 nan 8.290 nan 0.000 0.533 42 E N -0.757 119.423 120.200 -0.032 0.000 2.392 42 E HA 0.575 4.925 4.350 -0.000 0.000 0.269 42 E C 0.563 177.138 176.600 -0.043 0.000 0.924 42 E CA -0.661 55.720 56.400 -0.033 0.000 0.784 42 E CB 1.464 31.148 29.700 -0.027 0.000 1.292 42 E HN 0.404 nan 8.360 nan 0.000 0.447 43 G N 1.565 110.342 108.800 -0.039 0.000 2.483 43 G HA2 0.305 4.265 3.960 -0.000 0.000 0.248 43 G HA3 0.305 4.265 3.960 -0.000 0.000 0.248 43 G C -2.366 172.516 174.900 -0.029 0.000 1.248 43 G CA -0.814 44.257 45.100 -0.049 0.000 0.838 43 G HN 0.180 nan 8.290 nan 0.000 0.566 44 P HA 0.195 nan 4.420 nan 0.000 0.267 44 P C -0.458 176.944 177.300 0.170 0.000 1.200 44 P CA -0.283 62.840 63.100 0.037 0.000 0.772 44 P CB 1.008 32.675 31.700 -0.055 0.000 0.855 45 V N 4.061 124.105 119.914 0.216 0.000 2.409 45 V HA 0.167 4.287 4.120 -0.000 0.000 0.291 45 V C 0.143 176.304 176.094 0.113 0.000 1.020 45 V CA -0.942 61.455 62.300 0.163 0.000 0.848 45 V CB 1.482 33.337 31.823 0.054 0.000 0.990 45 V HN 0.409 nan 8.190 nan 0.000 0.430 46 L N 5.609 126.804 121.223 -0.047 0.000 2.559 46 L HA 0.148 4.488 4.340 -0.000 0.000 0.274 46 L C 0.729 177.432 176.870 -0.279 0.000 1.205 46 L CA 0.985 55.508 54.840 -0.530 0.000 0.907 46 L CB 0.221 42.018 42.059 -0.437 0.000 1.153 46 L HN 0.626 nan 8.230 nan 0.000 0.490 47 L N 4.911 125.957 121.223 -0.295 0.000 2.269 47 L HA 0.308 4.647 4.340 -0.000 0.000 0.200 47 L C 0.305 177.014 176.870 -0.268 0.000 1.069 47 L CA 0.224 54.977 54.840 -0.146 0.000 0.804 47 L CB -0.013 42.072 42.059 0.044 0.000 0.987 47 L HN 0.510 nan 8.230 nan 0.000 0.468 48 V N -1.206 118.443 119.914 -0.442 0.000 3.204 48 V HA 0.415 4.535 4.120 -0.000 0.000 0.298 48 V C -1.464 174.393 176.094 -0.395 0.000 1.328 48 V CA -0.384 61.632 62.300 -0.473 0.000 1.035 48 V CB 2.618 33.873 31.823 -0.947 0.000 1.095 48 V HN 0.082 nan 8.190 nan 0.000 0.442 49 T N 3.626 118.008 114.554 -0.287 0.000 2.848 49 T HA 0.653 5.003 4.350 -0.000 0.000 0.285 49 T C -0.725 173.850 174.700 -0.210 0.000 0.995 49 T CA -0.372 61.578 62.100 -0.250 0.000 0.970 49 T CB 1.438 70.196 68.868 -0.184 0.000 0.976 49 T HN 1.029 nan 8.240 nan 0.000 0.441 50 V N 1.619 121.369 119.914 -0.274 0.000 2.581 50 V HA 0.813 4.933 4.120 -0.000 0.000 0.303 50 V C 0.686 176.656 176.094 -0.207 0.000 1.041 50 V CA -0.689 61.481 62.300 -0.217 0.000 0.907 50 V CB 1.349 33.036 31.823 -0.227 0.000 0.994 50 V HN 0.771 nan 8.190 nan 0.000 0.442 51 V N -0.064 119.906 119.914 0.093 0.000 3.480 51 V HA 0.374 4.494 4.120 -0.000 0.000 0.263 51 V C 0.627 176.950 176.094 0.382 0.000 1.442 51 V CA 0.718 63.151 62.300 0.221 0.000 1.053 51 V CB 0.126 32.012 31.823 0.105 0.000 0.846 51 V HN 0.870 nan 8.190 nan 0.000 0.440 52 T N 2.473 117.248 114.554 0.369 0.000 2.771 52 T HA 0.675 5.025 4.350 -0.000 0.000 0.281 52 T C 0.551 175.358 174.700 0.178 0.000 0.982 52 T CA 0.211 62.444 62.100 0.221 0.000 0.978 52 T CB 1.193 70.141 68.868 0.134 0.000 0.930 52 T HN 0.634 nan 8.240 nan 0.000 0.447 53 G N 0.671 109.428 108.800 -0.071 0.000 2.225 53 G HA2 0.376 4.336 3.960 -0.000 0.000 0.245 53 G HA3 0.376 4.336 3.960 -0.000 0.000 0.245 53 G C 1.175 176.044 174.900 -0.053 0.000 1.249 53 G CA 0.111 45.075 45.100 -0.227 0.000 0.919 53 G HN 1.432 nan 8.290 nan 0.000 0.486 54 G N 1.397 110.186 108.800 -0.019 0.000 2.199 54 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.254 54 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.254 54 G C 0.499 175.461 174.900 0.103 0.000 0.982 54 G CA 0.670 45.796 45.100 0.044 0.000 0.632 54 G HN 1.279 nan 8.290 nan 0.000 0.529 55 E N 0.403 120.700 120.200 0.162 0.000 2.373 55 E HA 0.472 4.822 4.350 -0.000 0.000 0.267 55 E C -0.235 176.467 176.600 0.170 0.000 1.032 55 E CA -0.490 56.007 56.400 0.161 0.000 0.889 55 E CB 1.378 31.183 29.700 0.174 0.000 0.984 55 E HN 0.284 nan 8.360 nan 0.000 0.425 56 V N 4.404 124.390 119.914 0.120 0.000 2.357 56 V HA 0.274 4.394 4.120 -0.000 0.000 0.284 56 V C -0.051 176.107 176.094 0.107 0.000 1.018 56 V CA -0.756 61.610 62.300 0.110 0.000 0.841 56 V CB 1.258 33.118 31.823 0.063 0.000 0.991 56 V HN 0.651 nan 8.190 nan 0.000 0.437 57 K N 4.434 124.923 120.400 0.149 0.000 2.307 57 K HA 0.428 4.748 4.320 -0.000 0.000 0.263 57 K C -0.481 176.225 176.600 0.177 0.000 0.973 57 K CA -0.659 55.722 56.287 0.156 0.000 0.846 57 K CB 2.176 34.775 32.500 0.165 0.000 1.100 57 K HN 0.651 nan 8.250 nan 0.000 0.438 58 K N 5.221 125.680 120.400 0.098 0.000 2.265 58 K HA 0.314 4.634 4.320 -0.000 0.000 0.267 58 K C -1.047 175.594 176.600 0.070 0.000 0.994 58 K CA -0.500 55.815 56.287 0.047 0.000 0.860 58 K CB 0.613 33.117 32.500 0.007 0.000 1.099 58 K HN 0.479 nan 8.250 nan 0.000 0.448 59 L N 6.048 127.318 121.223 0.077 0.000 2.366 59 L HA 0.310 4.650 4.340 -0.000 0.000 0.266 59 L C -0.001 176.882 176.870 0.021 0.000 1.010 59 L CA -0.650 54.237 54.840 0.079 0.000 0.879 59 L CB 1.062 43.219 42.059 0.165 0.000 1.228 59 L HN 0.961 nan 8.230 nan 0.000 0.439 60 K N 0.900 121.303 120.400 0.004 0.000 1.791 60 K HA -0.306 4.014 4.320 -0.000 0.000 0.140 60 K C 1.056 177.630 176.600 -0.044 0.000 1.312 60 K CA 1.822 58.100 56.287 -0.015 0.000 0.382 60 K CB -0.473 32.021 32.500 -0.009 0.000 0.635 60 K HN 0.511 nan 8.250 nan 0.000 0.838 61 R N 0.657 121.119 120.500 -0.062 0.000 2.307 61 R HA 0.045 4.385 4.340 -0.000 0.000 0.199 61 R C -0.179 176.020 176.300 -0.168 0.000 1.000 61 R CA 0.352 56.395 56.100 -0.095 0.000 1.023 61 R CB -0.123 30.121 30.300 -0.093 0.000 0.908 61 R HN 0.061 nan 8.270 nan 0.000 0.473 62 L N 0.618 121.712 121.223 -0.216 0.000 2.275 62 L HA 0.227 4.567 4.340 -0.000 0.000 0.288 62 L C -0.040 176.524 176.870 -0.510 0.000 1.046 62 L CA 0.413 54.982 54.840 -0.451 0.000 0.805 62 L CB 1.908 43.665 42.059 -0.505 0.000 1.193 62 L HN -0.213 nan 8.230 nan 0.000 0.426 63 T N 4.135 118.360 114.554 -0.548 0.000 2.791 63 T HA 0.567 4.917 4.350 -0.000 0.000 0.288 63 T C -0.537 173.846 174.700 -0.529 0.000 0.999 63 T CA -0.226 61.648 62.100 -0.378 0.000 0.952 63 T CB 0.100 68.879 68.868 -0.149 0.000 0.938 63 T HN 0.037 nan 8.240 nan 0.000 0.444 64 F N 2.491 122.371 119.950 -0.118 0.000 2.421 64 F HA 0.603 5.130 4.527 -0.000 0.000 0.337 64 F C 0.551 176.354 175.800 0.005 0.000 1.105 64 F CA -1.014 56.912 58.000 -0.123 0.000 1.049 64 F CB 1.484 40.415 39.000 -0.115 0.000 1.139 64 F HN 0.356 nan 8.300 nan 0.000 0.479 65 Q N 2.586 122.537 119.800 0.252 0.000 2.356 65 Q HA 0.468 4.808 4.340 -0.000 0.000 0.270 65 Q C -2.050 174.187 176.000 0.396 0.000 1.058 65 Q CA -0.603 55.353 55.803 0.256 0.000 0.802 65 Q CB 1.528 30.370 28.738 0.174 0.000 1.303 65 Q HN 0.527 nan 8.270 nan 0.000 0.444 66 F N 2.974 123.031 119.950 0.177 0.000 2.404 66 F HA 0.651 5.178 4.527 -0.000 0.000 0.354 66 F C 0.558 176.438 175.800 0.133 0.000 1.122 66 F CA -1.158 56.945 58.000 0.172 0.000 1.080 66 F CB 0.929 40.012 39.000 0.138 0.000 1.131 66 F HN 0.713 nan 8.300 nan 0.000 0.471 67 G N 4.171 113.123 108.800 0.253 0.000 2.474 67 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.233 67 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.233 67 G C 0.753 175.547 174.900 -0.176 0.000 1.278 67 G CA -0.071 45.049 45.100 0.033 0.000 0.861 67 G HN 0.791 nan 8.290 nan 0.000 0.567 68 D N 1.383 121.721 120.400 -0.102 0.000 2.158 68 D HA -0.121 4.519 4.640 -0.000 0.000 0.197 68 D C 2.473 178.663 176.300 -0.183 0.000 0.995 68 D CA 1.935 55.859 54.000 -0.126 0.000 0.846 68 D CB 0.012 40.774 40.800 -0.063 0.000 0.941 68 D HN 0.420 nan 8.370 nan 0.000 0.456 69 A N -0.701 122.018 122.820 -0.168 0.000 2.218 69 A HA 0.215 4.535 4.320 -0.000 0.000 0.209 69 A C 0.866 178.303 177.584 -0.246 0.000 1.168 69 A CA 0.419 52.356 52.037 -0.166 0.000 0.804 69 A CB -0.175 18.759 19.000 -0.110 0.000 0.834 69 A HN 0.272 nan 8.150 nan 0.000 0.482 70 R N -2.010 118.234 120.500 -0.427 0.000 3.656 70 R HA -0.158 4.182 4.340 -0.000 0.000 0.297 70 R C 0.281 176.493 176.300 -0.146 0.000 1.166 70 R CA 1.349 57.059 56.100 -0.650 0.000 0.799 70 R CB -1.996 28.001 30.300 -0.505 0.000 1.285 70 R HN 0.570 nan 8.270 nan 0.000 0.477 71 K N 0.202 120.551 120.400 -0.085 0.000 2.402 71 K HA 0.086 4.406 4.320 -0.000 0.000 0.204 71 K C -0.354 176.306 176.600 0.100 0.000 1.056 71 K CA 0.661 56.900 56.287 -0.080 0.000 1.069 71 K CB 0.645 33.071 32.500 -0.123 0.000 0.888 71 K HN 0.437 nan 8.250 nan 0.000 0.546 72 D N -1.823 118.722 120.400 0.243 0.000 2.653 72 D HA 0.322 4.962 4.640 -0.000 0.000 0.258 72 D C -1.090 175.487 176.300 0.461 0.000 1.252 72 D CA -0.744 53.441 54.000 0.309 0.000 0.777 72 D CB 1.632 42.556 40.800 0.205 0.000 1.339 72 D HN -0.143 nan 8.370 nan 0.000 0.422 73 S N -0.658 115.323 115.700 0.469 0.000 2.570 73 S HA 0.792 5.262 4.470 -0.000 0.000 0.270 73 S C -1.750 173.224 174.600 0.623 0.000 1.149 73 S CA -0.398 58.146 58.200 0.574 0.000 0.837 73 S CB 1.154 64.724 63.200 0.616 0.000 1.124 73 S HN 1.112 nan 8.310 nan 0.000 0.465 74 S N 2.187 118.188 115.700 0.503 0.000 2.548 74 S HA 0.797 5.267 4.470 -0.000 0.000 0.286 74 S C -1.488 173.042 174.600 -0.116 0.000 1.098 74 S CA -0.802 57.547 58.200 0.248 0.000 0.930 74 S CB 1.519 64.805 63.200 0.144 0.000 1.070 74 S HN 0.922 nan 8.310 nan 0.000 0.480 75 L N 2.952 123.842 121.223 -0.555 0.000 2.325 75 L HA 0.552 4.892 4.340 -0.000 0.000 0.281 75 L C -0.808 175.706 176.870 -0.593 0.000 1.004 75 L CA -0.245 54.080 54.840 -0.858 0.000 0.823 75 L CB 1.154 42.388 42.059 -1.376 0.000 1.236 75 L HN 1.045 nan 8.230 nan 0.000 0.415 76 H N 6.281 124.993 119.070 -0.596 0.000 2.466 76 H HA 0.495 5.051 4.556 -0.000 0.000 0.338 76 H C -1.372 173.692 175.328 -0.440 0.000 1.091 76 H CA -0.662 55.124 56.048 -0.436 0.000 1.207 76 H CB 1.544 31.129 29.762 -0.294 0.000 1.466 76 H HN 0.706 nan 8.280 nan 0.000 0.493 77 I N 4.597 124.680 120.570 -0.812 0.000 2.378 77 I HA 0.115 4.285 4.170 -0.000 0.000 0.291 77 I C 0.150 175.890 176.117 -0.628 0.000 0.992 77 I CA -0.595 60.348 61.300 -0.595 0.000 1.154 77 I CB 1.971 39.689 38.000 -0.471 0.000 1.315 77 I HN 0.486 nan 8.210 nan 0.000 0.448 78 T N 4.781 119.127 114.554 -0.346 0.000 2.837 78 T HA 0.429 4.779 4.350 -0.000 0.000 0.285 78 T C 0.548 175.163 174.700 -0.142 0.000 0.984 78 T CA -0.058 61.932 62.100 -0.183 0.000 1.049 78 T CB 1.384 70.232 68.868 -0.034 0.000 0.947 78 T HN 0.843 nan 8.240 nan 0.000 0.472 79 A N 1.978 124.733 122.820 -0.107 0.000 2.466 79 A HA 0.045 4.365 4.320 -0.000 0.000 0.295 79 A C 0.824 178.357 177.584 -0.085 0.000 1.465 79 A CA 0.177 52.169 52.037 -0.075 0.000 0.744 79 A CB -2.036 16.934 19.000 -0.049 0.000 1.098 79 A HN 1.633 nan 8.150 nan 0.000 0.402 80 A N 0.450 123.206 122.820 -0.107 0.000 2.598 80 A HA 0.351 4.671 4.320 -0.000 0.000 0.239 80 A C 0.642 178.187 177.584 -0.065 0.000 1.032 80 A CA 1.235 53.211 52.037 -0.102 0.000 0.760 80 A CB 0.053 18.988 19.000 -0.108 0.000 0.946 80 A HN 0.883 nan 8.150 nan 0.000 0.512 81 Q N 2.419 122.183 119.800 -0.060 0.000 2.348 81 Q HA 0.309 4.649 4.340 -0.000 0.000 0.271 81 Q C -1.922 174.046 176.000 -0.052 0.000 1.067 81 Q CA -2.047 53.728 55.803 -0.046 0.000 0.839 81 Q CB 1.710 30.425 28.738 -0.038 0.000 1.354 81 Q HN 0.433 nan 8.270 nan 0.000 0.447 82 P HA -0.225 nan 4.420 nan 0.000 0.216 82 P C 1.093 178.347 177.300 -0.077 0.000 1.154 82 P CA 1.756 64.805 63.100 -0.085 0.000 0.865 82 P CB 0.046 31.702 31.700 -0.073 0.000 0.789 83 G N -0.628 108.143 108.800 -0.048 0.000 2.527 83 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.219 83 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.219 83 G C 0.975 175.871 174.900 -0.007 0.000 1.117 83 G CA 0.652 45.734 45.100 -0.031 0.000 0.759 83 G HN 0.224 nan 8.290 nan 0.000 0.556 84 D N 0.263 120.664 120.400 0.003 0.000 2.347 84 D HA 0.009 4.649 4.640 -0.000 0.000 0.215 84 D C 1.182 177.566 176.300 0.139 0.000 0.976 84 D CA 0.346 54.392 54.000 0.076 0.000 0.884 84 D CB -0.230 40.579 40.800 0.014 0.000 0.915 84 D HN 0.072 nan 8.370 nan 0.000 0.526 85 T N 0.929 115.498 114.554 0.025 0.000 2.905 85 T HA 0.395 4.745 4.350 -0.000 0.000 0.299 85 T C 0.679 175.390 174.700 0.019 0.000 1.024 85 T CA 0.704 62.804 62.100 0.001 0.000 1.151 85 T CB 0.761 69.558 68.868 -0.119 0.000 0.987 85 T HN 0.308 nan 8.240 nan 0.000 0.535 86 G N 1.900 110.730 108.800 0.051 0.000 2.341 86 G HA2 0.292 4.252 3.960 -0.000 0.000 0.293 86 G HA3 0.292 4.252 3.960 -0.000 0.000 0.293 86 G C -1.875 173.001 174.900 -0.040 0.000 1.298 86 G CA -1.087 43.975 45.100 -0.063 0.000 0.868 86 G HN 0.723 nan 8.290 nan 0.000 0.540 87 L N 0.844 121.989 121.223 -0.130 0.000 2.257 87 L HA 0.534 4.874 4.340 -0.000 0.000 0.290 87 L C -0.800 176.000 176.870 -0.117 0.000 1.044 87 L CA -0.833 53.986 54.840 -0.034 0.000 0.810 87 L CB 0.619 42.666 42.059 -0.020 0.000 1.193 87 L HN 0.576 nan 8.230 nan 0.000 0.425 88 Y N 5.535 125.928 120.300 0.156 0.000 2.454 88 Y HA 0.347 4.897 4.550 -0.000 0.000 0.345 88 Y C 0.042 176.142 175.900 0.335 0.000 0.970 88 Y CA -0.318 57.953 58.100 0.286 0.000 1.204 88 Y CB 0.846 39.482 38.460 0.293 0.000 1.122 88 Y HN 0.384 nan 8.280 nan 0.000 0.514 89 L N 3.897 125.359 121.223 0.398 0.000 2.295 89 L HA 0.475 4.815 4.340 -0.000 0.000 0.285 89 L C -0.307 176.642 176.870 0.133 0.000 1.035 89 L CA -0.723 54.283 54.840 0.276 0.000 0.806 89 L CB 1.305 43.535 42.059 0.286 0.000 1.214 89 L HN 0.636 nan 8.230 nan 0.000 0.426 90 c N 3.567 122.028 118.600 -0.232 0.000 2.355 90 c HA 0.899 5.469 4.570 -0.000 0.000 0.332 90 c C 0.117 173.894 174.090 -0.523 0.000 1.255 90 c CA -0.330 55.550 56.329 -0.747 0.000 1.792 90 c CB 0.349 42.289 42.510 -0.949 0.000 2.300 90 c HN 0.905 nan 8.230 nan 0.000 0.515 91 A N 4.241 126.662 122.820 -0.665 0.000 2.408 91 A HA 0.801 5.121 4.320 -0.000 0.000 0.295 91 A C -0.277 176.832 177.584 -0.792 0.000 1.040 91 A CA -0.006 51.511 52.037 -0.867 0.000 0.707 91 A CB 1.044 19.142 19.000 -1.504 0.000 1.235 91 A HN 1.506 nan 8.150 nan 0.000 0.418 92 G N 0.617 108.841 108.800 -0.960 0.000 2.416 92 G HA2 0.705 4.665 3.960 -0.000 0.000 0.329 92 G HA3 0.705 4.665 3.960 -0.000 0.000 0.329 92 G C -0.192 174.178 174.900 -0.884 0.000 1.173 92 G CA 0.089 44.269 45.100 -1.533 0.000 0.929 92 G HN 1.542 nan 8.290 nan 0.000 0.475 93 A N 1.585 124.113 122.820 -0.486 0.000 2.276 93 A HA 0.602 4.922 4.320 -0.000 0.000 0.316 93 A C -0.647 177.081 177.584 0.240 0.000 1.229 93 A CA -0.544 51.446 52.037 -0.078 0.000 0.851 93 A CB 1.088 20.051 19.000 -0.063 0.000 1.165 93 A HN 0.569 nan 8.150 nan 0.000 0.513 94 D N 1.357 121.961 120.400 0.340 0.000 2.443 94 D HA 0.311 4.951 4.640 -0.000 0.000 0.221 94 D C 1.250 177.668 176.300 0.198 0.000 1.097 94 D CA -0.205 53.995 54.000 0.334 0.000 0.865 94 D CB 0.571 41.579 40.800 0.347 0.000 1.034 94 D HN 0.520 nan 8.370 nan 0.000 0.511 95 R N 2.201 122.790 120.500 0.149 0.000 2.189 95 R HA -0.042 4.298 4.340 -0.000 0.000 0.223 95 R C 1.965 178.315 176.300 0.082 0.000 1.092 95 R CA 0.771 56.929 56.100 0.096 0.000 0.989 95 R CB 0.106 30.453 30.300 0.079 0.000 0.876 95 R HN 0.478 nan 8.270 nan 0.000 0.457 96 G N 0.328 109.180 108.800 0.088 0.000 2.470 96 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.220 96 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.220 96 G C 1.318 176.264 174.900 0.078 0.000 1.121 96 G CA 0.957 46.098 45.100 0.068 0.000 0.766 96 G HN 0.434 nan 8.290 nan 0.000 0.553 97 S N -0.078 115.691 115.700 0.115 0.000 2.303 97 S HA 0.300 4.770 4.470 -0.000 0.000 0.170 97 S C 0.886 175.537 174.600 0.086 0.000 1.226 97 S CA 1.206 59.484 58.200 0.129 0.000 1.750 97 S CB -0.198 63.147 63.200 0.242 0.000 0.714 97 S HN 0.331 nan 8.310 nan 0.000 0.383 98 T N -0.102 114.496 114.554 0.074 0.000 2.804 98 T HA 0.571 4.921 4.350 -0.000 0.000 0.290 98 T C -0.684 174.027 174.700 0.018 0.000 1.099 98 T CA -0.898 61.224 62.100 0.036 0.000 1.011 98 T CB 0.762 69.642 68.868 0.020 0.000 1.291 98 T HN 0.405 nan 8.240 nan 0.000 0.523 99 L N 1.654 122.880 121.223 0.006 0.000 2.360 99 L HA 0.438 4.778 4.340 -0.000 0.000 0.276 99 L C 1.448 178.304 176.870 -0.023 0.000 1.121 99 L CA 0.793 55.630 54.840 -0.004 0.000 0.845 99 L CB 0.316 42.374 42.059 -0.002 0.000 1.143 99 L HN 1.203 nan 8.230 nan 0.000 0.452 100 G N 2.979 111.758 108.800 -0.034 0.000 2.162 100 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.260 100 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.260 100 G C 0.435 175.278 174.900 -0.094 0.000 0.976 100 G CA 0.175 45.244 45.100 -0.052 0.000 0.655 100 G HN 0.606 nan 8.290 nan 0.000 0.533 101 R N 0.076 120.505 120.500 -0.117 0.000 2.308 101 R HA 0.569 4.909 4.340 -0.000 0.000 0.325 101 R C -0.216 175.878 176.300 -0.344 0.000 1.161 101 R CA -0.521 55.431 56.100 -0.247 0.000 1.022 101 R CB -0.059 30.106 30.300 -0.225 0.000 1.091 101 R HN 0.101 nan 8.270 nan 0.000 0.497 102 L N 5.215 126.216 121.223 -0.370 0.000 2.289 102 L HA 0.338 4.678 4.340 -0.000 0.000 0.285 102 L C -1.087 175.471 176.870 -0.521 0.000 1.049 102 L CA -0.496 54.091 54.840 -0.421 0.000 0.804 102 L CB 1.023 42.853 42.059 -0.382 0.000 1.195 102 L HN 0.513 nan 8.230 nan 0.000 0.428 103 Y N 4.164 124.293 120.300 -0.285 0.000 2.353 103 Y HA 0.417 4.967 4.550 -0.000 0.000 0.340 103 Y C -0.279 175.465 175.900 -0.261 0.000 0.972 103 Y CA -0.237 57.779 58.100 -0.141 0.000 1.157 103 Y CB 0.877 39.323 38.460 -0.023 0.000 1.157 103 Y HN 0.356 nan 8.280 nan 0.000 0.495 104 F N 1.506 121.449 119.950 -0.012 0.000 2.399 104 F HA 0.564 5.091 4.527 -0.000 0.000 0.334 104 F C 1.052 176.834 175.800 -0.030 0.000 1.097 104 F CA -0.507 57.447 58.000 -0.078 0.000 1.076 104 F CB 1.197 40.124 39.000 -0.122 0.000 1.162 104 F HN 0.567 nan 8.300 nan 0.000 0.495 105 G N 2.056 110.923 108.800 0.111 0.000 2.580 105 G HA2 0.254 4.214 3.960 -0.000 0.000 0.278 105 G HA3 0.254 4.214 3.960 -0.000 0.000 0.278 105 G C 0.627 175.589 174.900 0.103 0.000 1.212 105 G CA -0.590 44.561 45.100 0.084 0.000 0.939 105 G HN 0.726 nan 8.290 nan 0.000 0.513 106 R N -0.373 120.164 120.500 0.062 0.000 2.200 106 R HA 0.256 4.596 4.340 -0.000 0.000 0.208 106 R C 1.234 177.545 176.300 0.018 0.000 1.033 106 R CA 0.852 56.970 56.100 0.029 0.000 1.000 106 R CB -0.052 30.254 30.300 0.010 0.000 0.906 106 R HN 0.941 nan 8.270 nan 0.000 0.462 107 G N -0.100 108.728 108.800 0.046 0.000 2.570 107 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.686 107 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.686 107 G C -0.781 174.152 174.900 0.056 0.000 1.257 107 G CA -0.988 44.163 45.100 0.085 0.000 0.846 107 G HN 0.026 nan 8.290 nan 0.000 0.627 108 T N 1.228 115.870 114.554 0.147 0.000 2.756 108 T HA 0.498 4.848 4.350 -0.000 0.000 0.290 108 T C 0.304 175.076 174.700 0.119 0.000 0.985 108 T CA -0.150 62.007 62.100 0.096 0.000 0.955 108 T CB 1.530 70.496 68.868 0.164 0.000 0.930 108 T HN 0.738 nan 8.240 nan 0.000 0.451 109 Q N 3.503 123.297 119.800 -0.010 0.000 2.344 109 Q HA 0.396 4.736 4.340 -0.000 0.000 0.253 109 Q C -1.070 175.037 176.000 0.178 0.000 1.050 109 Q CA -0.509 55.351 55.803 0.095 0.000 0.912 109 Q CB 0.111 28.916 28.738 0.111 0.000 1.258 109 Q HN 0.550 nan 8.270 nan 0.000 0.443 110 L N 4.113 125.457 121.223 0.202 0.000 2.272 110 L HA 0.626 4.966 4.340 -0.000 0.000 0.289 110 L C -1.023 175.897 176.870 0.083 0.000 1.032 110 L CA 0.235 55.165 54.840 0.151 0.000 0.810 110 L CB 1.864 44.010 42.059 0.144 0.000 1.205 110 L HN 0.588 nan 8.230 nan 0.000 0.422 111 T N 4.697 119.261 114.554 0.017 0.000 2.792 111 T HA 0.583 4.933 4.350 -0.000 0.000 0.280 111 T C -0.697 173.837 174.700 -0.277 0.000 0.990 111 T CA -0.431 61.553 62.100 -0.194 0.000 0.960 111 T CB 1.493 70.205 68.868 -0.260 0.000 0.939 111 T HN 0.347 nan 8.240 nan 0.000 0.439 112 V N 3.672 123.373 119.914 -0.354 0.000 2.357 112 V HA 0.413 4.533 4.120 -0.000 0.000 0.284 112 V C -0.876 175.023 176.094 -0.325 0.000 1.018 112 V CA -1.077 61.089 62.300 -0.224 0.000 0.841 112 V CB 0.775 32.530 31.823 -0.114 0.000 0.991 112 V HN 0.847 nan 8.190 nan 0.000 0.437 113 W N 6.144 127.441 121.300 -0.004 0.000 2.417 113 W HA 0.512 5.172 4.660 -0.000 0.000 0.317 113 W C -2.266 174.230 176.519 -0.038 0.000 1.121 113 W CA -2.416 54.917 57.345 -0.020 0.000 1.208 113 W CB 0.666 30.117 29.460 -0.014 0.000 1.253 113 W HN 0.326 nan 8.180 nan 0.000 0.533 114 P HA -0.028 nan 4.420 nan 0.000 0.271 114 P C -0.354 176.977 177.300 0.052 0.000 1.218 114 P CA 0.021 63.161 63.100 0.067 0.000 0.780 114 P CB 0.655 32.364 31.700 0.014 0.000 0.901 115 D N 2.085 122.491 120.400 0.010 0.000 2.424 115 D HA 0.094 4.734 4.640 -0.000 0.000 0.244 115 D C 0.200 176.460 176.300 -0.065 0.000 1.134 115 D CA 0.431 54.421 54.000 -0.016 0.000 0.881 115 D CB 0.402 41.194 40.800 -0.012 0.000 1.191 115 D HN 0.119 nan 8.370 nan 0.000 0.445 116 I N 3.521 124.040 120.570 -0.084 0.000 2.304 116 I HA 0.015 4.185 4.170 -0.000 0.000 0.291 116 I C 1.476 177.539 176.117 -0.090 0.000 1.018 116 I CA -0.347 60.871 61.300 -0.136 0.000 1.260 116 I CB 1.309 39.209 38.000 -0.167 0.000 1.390 116 I HN 0.199 nan 8.210 nan 0.000 0.475 117 Q N 4.178 123.923 119.800 -0.092 0.000 2.020 117 Q HA 0.030 4.370 4.340 -0.000 0.000 0.198 117 Q C 0.147 176.144 176.000 -0.005 0.000 0.974 117 Q CA 1.379 57.161 55.803 -0.035 0.000 0.829 117 Q CB 0.188 28.916 28.738 -0.016 0.000 0.894 117 Q HN 0.563 nan 8.270 nan 0.000 0.433 118 N N 1.681 120.388 118.700 0.013 0.000 2.851 118 N HA 0.243 4.983 4.740 -0.000 0.000 0.248 118 N C -2.499 173.038 175.510 0.045 0.000 1.221 118 N CA -0.860 52.217 53.050 0.046 0.000 0.847 118 N CB 1.671 40.211 38.487 0.089 0.000 1.150 118 N HN 0.114 nan 8.380 nan 0.000 0.507 119 P HA 0.135 nan 4.420 nan 0.000 0.268 119 P C -0.516 176.814 177.300 0.050 0.000 1.205 119 P CA 0.224 63.331 63.100 0.010 0.000 0.771 119 P CB 1.157 32.860 31.700 0.006 0.000 0.858 120 D N 2.599 123.038 120.400 0.065 0.000 2.846 120 D HA 0.204 4.844 4.640 -0.000 0.000 0.279 120 D C -2.489 173.871 176.300 0.100 0.000 1.222 120 D CA -1.912 52.140 54.000 0.087 0.000 0.769 120 D CB 0.285 41.148 40.800 0.105 0.000 1.299 120 D HN 0.137 nan 8.370 nan 0.000 0.537 121 P HA 0.365 nan 4.420 nan 0.000 0.265 121 P C -0.815 176.563 177.300 0.131 0.000 1.193 121 P CA -0.106 63.114 63.100 0.201 0.000 0.765 121 P CB 1.243 33.128 31.700 0.309 0.000 0.823 122 A N 2.804 125.678 122.820 0.091 0.000 2.589 122 A HA 0.527 4.847 4.320 -0.000 0.000 0.296 122 A C -1.218 176.216 177.584 -0.251 0.000 1.062 122 A CA -0.609 51.300 52.037 -0.213 0.000 0.686 122 A CB 1.430 20.090 19.000 -0.567 0.000 1.282 122 A HN 0.247 nan 8.150 nan 0.000 0.404 123 V N 2.329 122.055 119.914 -0.312 0.000 2.370 123 V HA 0.488 4.608 4.120 -0.000 0.000 0.283 123 V C -1.146 174.807 176.094 -0.234 0.000 1.023 123 V CA -0.224 61.966 62.300 -0.184 0.000 0.857 123 V CB 0.387 32.176 31.823 -0.055 0.000 0.985 123 V HN 0.709 nan 8.190 nan 0.000 0.443 124 Y N 2.328 122.720 120.300 0.152 0.000 2.446 124 Y HA 0.548 5.098 4.550 -0.000 0.000 0.338 124 Y C 0.286 176.273 175.900 0.144 0.000 1.055 124 Y CA -0.887 57.288 58.100 0.124 0.000 1.101 124 Y CB 1.555 40.078 38.460 0.105 0.000 1.221 124 Y HN 0.536 nan 8.280 nan 0.000 0.460 125 Q N 2.971 122.941 119.800 0.282 0.000 2.278 125 Q HA 0.579 4.919 4.340 -0.000 0.000 0.257 125 Q C -1.599 174.508 176.000 0.179 0.000 0.928 125 Q CA -0.491 55.439 55.803 0.212 0.000 0.932 125 Q CB 0.740 29.569 28.738 0.150 0.000 1.221 125 Q HN 0.650 nan 8.270 nan 0.000 0.434 126 L N 3.406 124.731 121.223 0.170 0.000 2.329 126 L HA 0.621 4.961 4.340 -0.000 0.000 0.279 126 L C -0.133 176.796 176.870 0.099 0.000 1.014 126 L CA -0.974 53.936 54.840 0.117 0.000 0.814 126 L CB 1.627 43.751 42.059 0.108 0.000 1.257 126 L HN 0.554 nan 8.230 nan 0.000 0.424 127 R N 0.575 121.116 120.500 0.069 0.000 2.457 127 R HA 0.196 4.536 4.340 -0.000 0.000 0.284 127 R C -0.503 175.822 176.300 0.042 0.000 1.024 127 R CA -0.814 55.320 56.100 0.057 0.000 1.025 127 R CB 1.003 31.329 30.300 0.044 0.000 1.063 127 R HN 0.488 nan 8.270 nan 0.000 0.493 128 D N 0.671 121.093 120.400 0.037 0.000 2.488 128 D HA -0.077 4.563 4.640 -0.000 0.000 0.238 128 D C 1.008 177.316 176.300 0.013 0.000 1.138 128 D CA 0.548 54.559 54.000 0.018 0.000 0.873 128 D CB 1.287 42.096 40.800 0.016 0.000 1.183 128 D HN 0.414 nan 8.370 nan 0.000 0.458 129 S N 2.969 118.672 115.700 0.004 0.000 2.374 129 S HA -0.198 4.272 4.470 -0.000 0.000 0.227 129 S C 0.745 175.347 174.600 0.002 0.000 1.037 129 S CA 1.392 59.593 58.200 0.002 0.000 1.024 129 S CB -0.079 63.118 63.200 -0.004 0.000 0.861 129 S HN 0.613 nan 8.310 nan 0.000 0.456 130 K N 0.528 120.928 120.400 0.001 0.000 2.090 130 K HA 0.521 4.841 4.320 -0.000 0.000 0.249 130 K C -0.366 176.239 176.600 0.008 0.000 0.995 130 K CA -0.564 55.725 56.287 0.003 0.000 0.914 130 K CB 0.779 33.279 32.500 -0.000 0.000 1.057 130 K HN -0.100 nan 8.250 nan 0.000 0.462 131 S N 1.165 116.870 115.700 0.009 0.000 2.506 131 S HA 0.133 4.603 4.470 -0.000 0.000 0.291 131 S C -0.748 173.861 174.600 0.016 0.000 1.230 131 S CA -0.280 57.928 58.200 0.013 0.000 1.107 131 S CB -0.339 62.868 63.200 0.012 0.000 0.942 131 S HN 0.528 nan 8.310 nan 0.000 0.502 132 S N 1.753 117.467 115.700 0.022 0.000 2.607 132 S HA 0.269 4.739 4.470 -0.000 0.000 0.273 132 S C -0.401 174.221 174.600 0.037 0.000 1.148 132 S CA -0.901 57.316 58.200 0.027 0.000 0.833 132 S CB 1.477 64.692 63.200 0.026 0.000 1.130 132 S HN 0.610 nan 8.310 nan 0.000 0.470 133 D N 0.969 121.395 120.400 0.043 0.000 2.349 133 D HA 0.086 4.726 4.640 -0.000 0.000 0.224 133 D C -0.098 176.245 176.300 0.072 0.000 1.029 133 D CA 0.578 54.611 54.000 0.054 0.000 0.879 133 D CB 0.119 40.950 40.800 0.052 0.000 0.906 133 D HN 0.228 nan 8.370 nan 0.000 0.528 134 K N 0.704 121.145 120.400 0.069 0.000 2.218 134 K HA 0.444 4.764 4.320 -0.000 0.000 0.276 134 K C 0.109 176.767 176.600 0.096 0.000 1.022 134 K CA -0.235 56.104 56.287 0.086 0.000 0.946 134 K CB 1.269 33.804 32.500 0.060 0.000 1.000 134 K HN 0.014 nan 8.250 nan 0.000 0.468 135 S N -0.279 115.506 115.700 0.141 0.000 2.579 135 S HA 0.620 5.090 4.470 -0.000 0.000 0.272 135 S C -0.561 174.177 174.600 0.230 0.000 1.141 135 S CA -1.023 57.275 58.200 0.163 0.000 0.843 135 S CB 1.376 64.681 63.200 0.176 0.000 1.122 135 S HN 0.420 nan 8.310 nan 0.000 0.468 136 V N -2.041 118.009 119.914 0.228 0.000 3.046 136 V HA 0.883 5.003 4.120 -0.000 0.000 0.316 136 V C -0.471 175.839 176.094 0.359 0.000 1.104 136 V CA -0.932 61.560 62.300 0.319 0.000 1.006 136 V CB 0.920 32.881 31.823 0.229 0.000 1.058 136 V HN 1.176 nan 8.190 nan 0.000 0.440 137 c N 3.223 122.103 118.600 0.467 0.000 2.351 137 c HA 0.775 5.345 4.570 -0.000 0.000 0.326 137 c C -0.236 174.180 174.090 0.545 0.000 1.272 137 c CA -0.427 56.194 56.329 0.488 0.000 1.650 137 c CB 0.388 43.229 42.510 0.551 0.000 2.257 137 c HN 0.897 nan 8.230 nan 0.000 0.505 138 L N 4.159 125.640 121.223 0.430 0.000 2.294 138 L HA 0.554 4.894 4.340 -0.000 0.000 0.283 138 L C -0.768 176.245 176.870 0.238 0.000 1.015 138 L CA -0.204 54.849 54.840 0.354 0.000 0.831 138 L CB 0.285 42.535 42.059 0.319 0.000 1.217 138 L HN 0.639 nan 8.230 nan 0.000 0.420 139 F N 4.821 124.633 119.950 -0.231 0.000 2.421 139 F HA 0.626 5.153 4.527 0.000 0.000 0.358 139 F C 0.034 175.842 175.800 0.015 0.000 1.115 139 F CA -0.115 57.612 58.000 -0.454 0.000 1.160 139 F CB 0.687 38.867 39.000 -1.365 0.000 1.123 139 F HN 0.568 nan 8.300 nan 0.000 0.508 140 T N 3.979 118.567 114.554 0.056 0.000 2.883 140 T HA 0.409 4.759 4.350 -0.000 0.000 0.301 140 T C -0.908 173.726 174.700 -0.110 0.000 1.158 140 T CA -0.362 61.698 62.100 -0.066 0.000 1.007 140 T CB 1.021 69.945 68.868 0.093 0.000 1.186 140 T HN 0.549 nan 8.240 nan 0.000 0.499 141 D N 0.319 120.551 120.400 -0.280 0.000 3.068 141 D HA -0.127 4.513 4.640 -0.000 0.000 0.218 141 D C -0.162 176.024 176.300 -0.190 0.000 1.145 141 D CA 1.290 55.187 54.000 -0.171 0.000 0.896 141 D CB -2.152 38.683 40.800 0.058 0.000 1.105 141 D HN 0.501 nan 8.370 nan 0.000 0.423 142 F N 0.520 120.283 119.950 -0.312 0.000 2.370 142 F HA 0.496 5.023 4.527 0.000 0.000 0.324 142 F C 1.056 176.732 175.800 -0.207 0.000 1.116 142 F CA -1.265 56.569 58.000 -0.276 0.000 1.123 142 F CB 0.592 39.305 39.000 -0.480 0.000 1.238 142 F HN -0.191 nan 8.300 nan 0.000 0.536 143 D N 0.183 120.624 120.400 0.067 0.000 2.398 143 D HA 0.068 4.708 4.640 -0.000 0.000 0.247 143 D C 0.475 176.782 176.300 0.011 0.000 1.227 143 D CA -0.534 53.460 54.000 -0.009 0.000 0.980 143 D CB 1.031 41.840 40.800 0.014 0.000 1.106 143 D HN 0.564 nan 8.370 nan 0.000 0.493 144 S N -1.186 114.485 115.700 -0.049 0.000 2.496 144 S HA -0.110 4.360 4.470 -0.000 0.000 0.224 144 S C 1.499 176.042 174.600 -0.095 0.000 0.996 144 S CA 0.241 58.378 58.200 -0.105 0.000 0.927 144 S CB -0.152 62.990 63.200 -0.095 0.000 0.774 144 S HN 0.582 nan 8.310 nan 0.000 0.524 145 Q N 0.588 120.367 119.800 -0.035 0.000 2.365 145 Q HA 0.111 4.451 4.340 -0.000 0.000 0.203 145 Q C -0.293 175.694 176.000 -0.021 0.000 0.929 145 Q CA 0.294 56.078 55.803 -0.030 0.000 0.948 145 Q CB -0.595 28.136 28.738 -0.011 0.000 1.043 145 Q HN 0.121 nan 8.270 nan 0.000 0.505 146 T N 3.073 117.630 114.554 0.006 0.000 2.814 146 T HA 0.186 4.536 4.350 -0.000 0.000 0.297 146 T C -0.471 174.168 174.700 -0.101 0.000 0.956 146 T CA -0.091 61.992 62.100 -0.028 0.000 1.123 146 T CB 0.164 69.023 68.868 -0.015 0.000 0.902 146 T HN 0.323 nan 8.240 nan 0.000 0.528 147 N N 2.178 120.822 118.700 -0.093 0.000 2.457 147 N HA 0.357 5.097 4.740 -0.000 0.000 0.250 147 N C -0.675 174.786 175.510 -0.082 0.000 0.982 147 N CA -0.589 52.410 53.050 -0.086 0.000 0.941 147 N CB 1.213 39.671 38.487 -0.048 0.000 1.120 147 N HN 0.289 nan 8.380 nan 0.000 0.505 148 V N 1.900 121.762 119.914 -0.086 0.000 2.439 148 V HA 0.054 4.174 4.120 -0.000 0.000 0.271 148 V C 0.691 176.813 176.094 0.047 0.000 1.040 148 V CA -0.155 62.151 62.300 0.010 0.000 1.002 148 V CB 0.847 32.705 31.823 0.059 0.000 1.000 148 V HN 0.624 nan 8.190 nan 0.000 0.477 149 S N 4.666 120.399 115.700 0.055 0.000 2.564 149 S HA 0.218 4.688 4.470 -0.000 0.000 0.278 149 S C 0.154 174.769 174.600 0.024 0.000 1.333 149 S CA -0.779 57.434 58.200 0.021 0.000 1.048 149 S CB 0.472 63.669 63.200 -0.005 0.000 0.900 149 S HN 0.744 nan 8.310 nan 0.000 0.505 150 Q N 2.264 122.064 119.800 -0.000 0.000 2.368 150 Q HA 0.141 4.481 4.340 -0.000 0.000 0.237 150 Q C 1.405 177.372 176.000 -0.055 0.000 0.987 150 Q CA -0.131 55.663 55.803 -0.015 0.000 0.896 150 Q CB 0.669 29.398 28.738 -0.015 0.000 1.241 150 Q HN 0.766 nan 8.270 nan 0.000 0.485 151 S N 1.579 117.226 115.700 -0.089 0.000 2.351 151 S HA -0.272 4.198 4.470 -0.000 0.000 0.220 151 S C 1.224 175.751 174.600 -0.121 0.000 1.035 151 S CA 2.175 60.289 58.200 -0.143 0.000 1.031 151 S CB -0.028 63.041 63.200 -0.219 0.000 0.928 151 S HN 0.808 nan 8.310 nan 0.000 0.433 152 K N -0.465 119.872 120.400 -0.105 0.000 3.517 152 K HA -0.171 4.149 4.320 -0.000 0.000 0.320 152 K C -0.964 175.572 176.600 -0.107 0.000 0.769 152 K CA 1.819 58.053 56.287 -0.087 0.000 1.397 152 K CB -1.683 30.778 32.500 -0.065 0.000 1.376 152 K HN 0.519 nan 8.250 nan 0.000 0.456 153 D N 0.543 120.861 120.400 -0.137 0.000 2.312 153 D HA 0.050 4.690 4.640 -0.000 0.000 0.252 153 D C 0.690 176.860 176.300 -0.217 0.000 1.150 153 D CA 0.339 54.249 54.000 -0.150 0.000 0.870 153 D CB 1.759 42.478 40.800 -0.135 0.000 1.153 153 D HN 0.168 nan 8.370 nan 0.000 0.457 154 S N 1.919 117.510 115.700 -0.182 0.000 2.378 154 S HA -0.212 4.258 4.470 -0.000 0.000 0.229 154 S C 1.042 175.434 174.600 -0.347 0.000 1.052 154 S CA 1.368 59.448 58.200 -0.200 0.000 1.084 154 S CB 0.083 63.206 63.200 -0.128 0.000 0.950 154 S HN 0.429 nan 8.310 nan 0.000 0.440 155 D N 0.348 120.535 120.400 -0.355 0.000 2.328 155 D HA 0.193 4.833 4.640 -0.000 0.000 0.221 155 D C -0.480 175.367 176.300 -0.755 0.000 1.072 155 D CA 0.167 53.890 54.000 -0.462 0.000 0.850 155 D CB 0.495 41.148 40.800 -0.246 0.000 0.922 155 D HN 0.173 nan 8.370 nan 0.000 0.516 156 V N 1.245 120.672 119.914 -0.812 0.000 2.495 156 V HA 0.288 4.408 4.120 -0.000 0.000 0.298 156 V C -0.815 174.654 176.094 -1.042 0.000 1.031 156 V CA -0.892 60.869 62.300 -0.899 0.000 0.871 156 V CB 1.439 32.957 31.823 -0.510 0.000 0.988 156 V HN -0.088 nan 8.190 nan 0.000 0.432 157 Y N 4.576 124.381 120.300 -0.824 0.000 2.335 157 Y HA 0.725 5.275 4.550 -0.000 0.000 0.338 157 Y C -0.005 175.468 175.900 -0.712 0.000 0.977 157 Y CA -1.046 56.503 58.100 -0.919 0.000 1.114 157 Y CB 1.499 38.905 38.460 -1.757 0.000 1.182 157 Y HN 0.443 nan 8.280 nan 0.000 0.463 158 I N 3.155 123.586 120.570 -0.232 0.000 2.447 158 I HA 0.304 4.474 4.170 -0.000 0.000 0.287 158 I C 0.048 176.227 176.117 0.104 0.000 1.023 158 I CA -0.889 60.386 61.300 -0.042 0.000 1.083 158 I CB 2.128 40.084 38.000 -0.073 0.000 1.245 158 I HN 0.638 nan 8.210 nan 0.000 0.434 159 T N 0.717 115.422 114.554 0.251 0.000 2.828 159 T HA 0.250 4.600 4.350 -0.000 0.000 0.290 159 T C 0.075 174.914 174.700 0.232 0.000 1.019 159 T CA -0.737 61.519 62.100 0.259 0.000 1.031 159 T CB 0.947 70.009 68.868 0.322 0.000 1.001 159 T HN 0.339 nan 8.240 nan 0.000 0.531 160 D N 0.678 121.195 120.400 0.194 0.000 2.371 160 D HA 0.162 4.802 4.640 -0.000 0.000 0.242 160 D C 0.394 176.823 176.300 0.215 0.000 1.218 160 D CA -0.299 53.809 54.000 0.181 0.000 0.945 160 D CB 0.584 41.483 40.800 0.165 0.000 1.137 160 D HN 0.697 nan 8.370 nan 0.000 0.464 161 K N 0.008 120.522 120.400 0.189 0.000 2.436 161 K HA 0.094 4.414 4.320 -0.000 0.000 0.275 161 K C -1.099 175.661 176.600 0.267 0.000 0.999 161 K CA 0.001 56.405 56.287 0.194 0.000 0.980 161 K CB 0.404 32.928 32.500 0.039 0.000 0.919 161 K HN 0.323 nan 8.250 nan 0.000 0.484 162 C N 4.373 123.812 119.300 0.232 0.000 2.547 162 C HA 0.486 4.946 4.460 -0.000 0.000 0.313 162 C C -0.917 174.191 174.990 0.197 0.000 1.191 162 C CA -0.768 58.406 59.018 0.261 0.000 1.474 162 C CB 1.466 29.308 27.740 0.169 0.000 2.081 162 C HN 0.694 nan 8.230 nan 0.000 0.476 163 V N 6.809 126.877 119.914 0.257 0.000 2.435 163 V HA 0.768 4.888 4.120 -0.000 0.000 0.290 163 V C -0.607 175.516 176.094 0.049 0.000 1.030 163 V CA -0.300 62.076 62.300 0.127 0.000 0.881 163 V CB 1.519 33.469 31.823 0.211 0.000 0.983 163 V HN 0.789 nan 8.190 nan 0.000 0.445 164 L N 3.874 125.099 121.223 0.004 0.000 2.333 164 L HA 0.830 5.170 4.340 -0.000 0.000 0.269 164 L C -0.694 176.174 176.870 -0.004 0.000 1.010 164 L CA -0.416 54.431 54.840 0.012 0.000 0.818 164 L CB 1.630 43.708 42.059 0.033 0.000 1.306 164 L HN 0.479 nan 8.230 nan 0.000 0.430 165 D N 2.595 123.002 120.400 0.012 0.000 2.440 165 D HA 0.422 5.062 4.640 -0.000 0.000 0.239 165 D C -0.990 175.343 176.300 0.055 0.000 1.084 165 D CA -0.237 53.771 54.000 0.013 0.000 0.843 165 D CB 1.242 42.041 40.800 -0.001 0.000 1.097 165 D HN 0.685 nan 8.370 nan 0.000 0.531 166 M N 4.295 123.963 119.600 0.114 0.000 2.435 166 M HA 0.272 4.752 4.480 -0.000 0.000 0.344 166 M C 1.498 177.857 176.300 0.099 0.000 1.329 166 M CA -0.307 55.068 55.300 0.125 0.000 1.320 166 M CB 0.995 33.711 32.600 0.193 0.000 1.309 166 M HN 0.190 nan 8.290 nan 0.000 0.451 167 R N 0.441 120.975 120.500 0.056 0.000 2.073 167 R HA -0.117 4.223 4.340 -0.000 0.000 0.234 167 R C 2.310 178.633 176.300 0.039 0.000 1.134 167 R CA 1.984 58.108 56.100 0.040 0.000 0.952 167 R CB -0.227 30.087 30.300 0.023 0.000 0.850 167 R HN 0.730 nan 8.270 nan 0.000 0.433 168 S N 0.310 116.030 115.700 0.033 0.000 2.419 168 S HA -0.158 4.312 4.470 -0.000 0.000 0.235 168 S C 1.835 176.453 174.600 0.030 0.000 1.019 168 S CA 1.243 59.458 58.200 0.024 0.000 0.982 168 S CB -0.116 63.093 63.200 0.014 0.000 0.789 168 S HN 0.255 nan 8.310 nan 0.000 0.490 169 M N 0.704 120.334 119.600 0.051 0.000 2.441 169 M HA 0.173 4.653 4.480 -0.000 0.000 0.244 169 M C 0.122 176.486 176.300 0.106 0.000 1.122 169 M CA 0.321 55.657 55.300 0.061 0.000 1.041 169 M CB 0.027 32.655 32.600 0.047 0.000 1.438 169 M HN 0.176 nan 8.290 nan 0.000 0.484 170 D N 0.875 121.335 120.400 0.099 0.000 2.699 170 D HA -0.246 4.394 4.640 -0.000 0.000 0.239 170 D C -1.180 175.211 176.300 0.151 0.000 1.136 170 D CA 0.656 54.710 54.000 0.091 0.000 0.668 170 D CB -0.988 39.850 40.800 0.063 0.000 1.060 170 D HN 0.342 nan 8.370 nan 0.000 0.429 171 F N 0.404 120.347 119.950 -0.011 0.000 2.573 171 F HA 0.561 5.088 4.527 -0.000 0.000 0.316 171 F C -0.815 174.974 175.800 -0.019 0.000 1.148 171 F CA -0.699 57.292 58.000 -0.015 0.000 0.940 171 F CB 1.266 40.257 39.000 -0.016 0.000 1.214 171 F HN -0.173 nan 8.300 nan 0.000 0.448 172 K N 3.480 123.423 120.400 -0.763 0.000 2.375 172 K HA 0.773 5.093 4.320 -0.000 0.000 0.249 172 K C -1.288 174.820 176.600 -0.820 0.000 0.942 172 K CA -0.934 55.028 56.287 -0.541 0.000 0.806 172 K CB 2.282 34.612 32.500 -0.283 0.000 1.227 172 K HN 0.622 nan 8.250 nan 0.000 0.430 173 S N 0.866 116.307 115.700 -0.432 0.000 2.564 173 S HA 0.488 4.958 4.470 -0.000 0.000 0.274 173 S C -0.962 173.455 174.600 -0.305 0.000 1.124 173 S CA -1.165 56.813 58.200 -0.371 0.000 0.869 173 S CB 1.224 64.343 63.200 -0.135 0.000 1.105 173 S HN 0.445 nan 8.310 nan 0.000 0.472 174 N N 1.464 119.854 118.700 -0.516 0.000 2.509 174 N HA 0.701 5.441 4.740 -0.000 0.000 0.287 174 N C -0.494 174.599 175.510 -0.695 0.000 1.121 174 N CA -0.249 52.383 53.050 -0.695 0.000 0.977 174 N CB 1.775 39.477 38.487 -1.308 0.000 1.167 174 N HN 0.921 nan 8.380 nan 0.000 0.476 175 S N -0.711 114.800 115.700 -0.314 0.000 2.607 175 S HA 0.894 5.364 4.470 -0.000 0.000 0.273 175 S C -1.373 173.331 174.600 0.175 0.000 1.148 175 S CA -0.932 57.239 58.200 -0.048 0.000 0.833 175 S CB 1.982 65.197 63.200 0.025 0.000 1.130 175 S HN 0.670 nan 8.310 nan 0.000 0.470 176 A N 0.769 123.737 122.820 0.246 0.000 2.549 176 A HA 0.811 5.131 4.320 -0.000 0.000 0.297 176 A C -1.324 176.519 177.584 0.432 0.000 1.061 176 A CA -0.768 51.465 52.037 0.328 0.000 0.690 176 A CB 1.679 20.895 19.000 0.359 0.000 1.287 176 A HN 1.142 nan 8.150 nan 0.000 0.402 177 V N 0.805 121.024 119.914 0.508 0.000 2.555 177 V HA 0.804 4.924 4.120 -0.000 0.000 0.302 177 V C 0.345 176.839 176.094 0.667 0.000 1.038 177 V CA -0.049 62.602 62.300 0.587 0.000 0.887 177 V CB 1.638 33.718 31.823 0.429 0.000 0.991 177 V HN 1.470 nan 8.190 nan 0.000 0.434 178 A N 4.392 127.599 122.820 0.644 0.000 2.365 178 A HA 0.994 5.314 4.320 -0.000 0.000 0.318 178 A C -1.307 176.562 177.584 0.474 0.000 1.091 178 A CA -0.579 51.652 52.037 0.323 0.000 0.763 178 A CB 1.367 20.282 19.000 -0.142 0.000 1.248 178 A HN 1.296 nan 8.150 nan 0.000 0.442 179 W N 0.778 122.013 121.300 -0.110 0.000 3.074 179 W HA 0.779 5.439 4.660 -0.000 0.000 0.332 179 W C -0.801 175.342 176.519 -0.628 0.000 1.253 179 W CA -0.443 56.741 57.345 -0.268 0.000 1.180 179 W CB 0.941 30.396 29.460 -0.009 0.000 1.445 179 W HN 0.873 nan 8.180 nan 0.000 0.573 180 S N 0.691 116.037 115.700 -0.589 0.000 2.627 180 S HA 0.336 4.806 4.470 -0.000 0.000 0.283 180 S C 0.130 174.730 174.600 0.001 0.000 1.127 180 S CA -0.417 57.495 58.200 -0.479 0.000 0.863 180 S CB 1.504 64.250 63.200 -0.757 0.000 1.121 180 S HN 0.612 nan 8.310 nan 0.000 0.479 181 N N 1.591 120.316 118.700 0.040 0.000 2.006 181 N HA 0.141 4.881 4.740 -0.000 0.000 0.196 181 N C 0.289 175.852 175.510 0.089 0.000 1.057 181 N CA 1.452 54.562 53.050 0.100 0.000 0.853 181 N CB -0.025 38.508 38.487 0.077 0.000 1.051 181 N HN 0.462 nan 8.380 nan 0.000 0.423 182 K N -3.273 117.165 120.400 0.064 0.000 2.522 182 K HA 0.235 4.555 4.320 -0.000 0.000 0.270 182 K C 0.034 176.679 176.600 0.075 0.000 0.926 182 K CA -0.349 55.996 56.287 0.096 0.000 0.730 182 K CB 0.814 33.363 32.500 0.081 0.000 1.418 182 K HN -0.023 nan 8.250 nan 0.000 0.337 183 S N -0.367 115.380 115.700 0.079 0.000 2.691 183 S HA -0.006 4.464 4.470 -0.000 0.000 0.258 183 S C 0.575 175.221 174.600 0.077 0.000 1.078 183 S CA 0.409 58.657 58.200 0.080 0.000 1.000 183 S CB 0.203 63.432 63.200 0.049 0.000 0.942 183 S HN 0.568 nan 8.310 nan 0.000 0.521 184 D N 0.400 120.841 120.400 0.067 0.000 2.348 184 D HA -0.042 4.598 4.640 -0.000 0.000 0.216 184 D C 0.104 176.447 176.300 0.072 0.000 0.970 184 D CA 0.210 54.238 54.000 0.046 0.000 0.889 184 D CB -0.058 40.757 40.800 0.025 0.000 0.912 184 D HN 0.374 nan 8.370 nan 0.000 0.524 185 F N 1.399 121.327 119.950 -0.037 0.000 2.506 185 F HA 0.353 4.879 4.527 -0.000 0.000 0.371 185 F C -0.146 175.641 175.800 -0.022 0.000 1.078 185 F CA -0.570 57.403 58.000 -0.046 0.000 1.195 185 F CB 0.547 39.518 39.000 -0.049 0.000 1.099 185 F HN -0.123 nan 8.300 nan 0.000 0.548 186 A N 5.424 127.817 122.820 -0.711 0.000 2.386 186 A HA 0.410 4.730 4.320 -0.000 0.000 0.311 186 A C 0.512 177.570 177.584 -0.878 0.000 1.068 186 A CA -0.666 51.006 52.037 -0.609 0.000 0.743 186 A CB 0.706 19.535 19.000 -0.285 0.000 1.258 186 A HN 0.991 nan 8.150 nan 0.000 0.429 187 c N 1.234 119.487 118.600 -0.579 0.000 2.411 187 c HA -0.079 4.491 4.570 -0.000 0.000 0.279 187 c C 3.031 176.998 174.090 -0.206 0.000 1.288 187 c CA 1.694 57.825 56.329 -0.330 0.000 1.764 187 c CB -1.452 41.025 42.510 -0.055 0.000 1.974 187 c HN 0.943 nan 8.230 nan 0.000 0.498 188 A N 1.476 124.181 122.820 -0.193 0.000 1.940 188 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 188 A C 1.901 179.397 177.584 -0.147 0.000 1.176 188 A CA 2.027 53.984 52.037 -0.134 0.000 0.631 188 A CB -0.456 18.478 19.000 -0.111 0.000 0.814 188 A HN 0.735 nan 8.150 nan 0.000 0.446 189 N N 0.096 118.671 118.700 -0.209 0.000 2.395 189 N HA 0.051 4.791 4.740 -0.000 0.000 0.175 189 N C 1.876 177.277 175.510 -0.182 0.000 1.029 189 N CA 1.064 54.008 53.050 -0.176 0.000 0.897 189 N CB -0.530 37.858 38.487 -0.165 0.000 0.991 189 N HN 0.436 nan 8.380 nan 0.000 0.441 190 A N 1.252 123.915 122.820 -0.262 0.000 1.896 190 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 190 A C 1.281 178.590 177.584 -0.457 0.000 1.206 190 A CA 1.520 53.382 52.037 -0.291 0.000 0.647 190 A CB -0.858 17.949 19.000 -0.320 0.000 0.828 190 A HN 0.264 nan 8.150 nan 0.000 0.455 191 F N -0.607 119.264 119.950 -0.131 0.000 2.647 191 F HA 0.264 4.791 4.527 0.000 0.000 0.300 191 F C 0.656 176.308 175.800 -0.247 0.000 1.106 191 F CA -0.837 57.033 58.000 -0.217 0.000 1.313 191 F CB -0.430 38.317 39.000 -0.422 0.000 1.007 191 F HN 0.095 nan 8.300 nan 0.000 0.536 192 N N 1.493 120.149 118.700 -0.073 0.000 2.407 192 N HA -0.040 4.700 4.740 -0.000 0.000 0.250 192 N C 0.013 175.480 175.510 -0.073 0.000 1.236 192 N CA 0.439 53.438 53.050 -0.086 0.000 0.879 192 N CB 0.331 38.768 38.487 -0.084 0.000 1.088 192 N HN 0.051 nan 8.380 nan 0.000 0.450 193 N N 0.000 118.657 118.700 -0.072 0.000 1.763 193 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 193 N CA 0.000 53.016 53.050 -0.057 0.000 0.885 193 N CB 0.000 38.453 38.487 -0.058 0.000 1.341 193 N HN 0.000 nan 8.380 nan 0.000 0.667