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 2qba_1_F DATA FIRST_RESID 1 DATA SEQUENCE AKLHDYYKDE VVKKLMTEFN YNSVMQVPRV EKITLNMGVG EAIADKKLLD DATA SEQUENCE NAAADLAAIS GQKPLITKAR KSVAGFKIRQ GYPIGCKVTL RGERMWEFFE DATA SEQUENCE RLITIAVPRI RDFRGLSAKS FDGRGNYSMG VREQIIFPEI DYDKVDRVRG DATA SEQUENCE LDITITTTAK SDEEGRALLA AFDFPFRK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.626 177.584 0.071 0.000 1.274 1 A CA 0.000 52.101 52.037 0.107 0.000 0.836 1 A CB 0.000 19.089 19.000 0.148 0.000 0.831 2 K N 0.126 120.561 120.400 0.059 0.000 2.030 2 K HA -0.228 4.092 4.320 0.000 0.000 0.222 2 K C 1.652 178.269 176.600 0.028 0.000 1.056 2 K CA 1.887 58.195 56.287 0.036 0.000 0.957 2 K CB -0.602 31.906 32.500 0.014 0.000 0.727 2 K HN 0.378 nan 8.250 nan 0.000 0.452 3 L N 1.374 122.596 121.223 -0.002 0.000 2.093 3 L HA -0.137 4.203 4.340 0.000 0.000 0.208 3 L C 2.578 179.372 176.870 -0.126 0.000 1.085 3 L CA 1.960 56.778 54.840 -0.038 0.000 0.755 3 L CB -1.077 40.978 42.059 -0.006 0.000 0.904 3 L HN 0.366 nan 8.230 nan 0.000 0.435 4 H N 0.681 119.405 119.070 -0.578 0.000 2.252 4 H HA -0.243 4.313 4.556 0.000 0.000 0.292 4 H C 1.788 176.923 175.328 -0.323 0.000 1.082 4 H CA 2.708 58.168 56.048 -0.980 0.000 1.229 4 H CB -0.257 28.979 29.762 -0.876 0.000 1.353 4 H HN 0.370 nan 8.280 nan 0.000 0.488 5 D N -1.011 119.243 120.400 -0.243 0.000 2.092 5 D HA -0.201 4.439 4.640 0.000 0.000 0.193 5 D C 2.022 178.290 176.300 -0.052 0.000 0.994 5 D CA 1.524 55.408 54.000 -0.192 0.000 0.828 5 D CB -0.748 40.011 40.800 -0.068 0.000 0.963 5 D HN 0.485 nan 8.370 nan 0.000 0.450 6 Y N 0.079 120.347 120.300 -0.053 0.000 2.173 6 Y HA -0.395 4.155 4.550 0.000 0.000 0.282 6 Y C 2.149 178.126 175.900 0.128 0.000 1.192 6 Y CA 1.653 59.780 58.100 0.045 0.000 1.176 6 Y CB -0.513 38.003 38.460 0.094 0.000 0.969 6 Y HN 0.143 nan 8.280 nan 0.000 0.519 7 Y N 1.345 121.757 120.300 0.187 0.000 2.070 7 Y HA -0.200 4.350 4.550 0.000 0.000 0.279 7 Y C 2.647 178.563 175.900 0.025 0.000 1.134 7 Y CA 2.374 60.614 58.100 0.233 0.000 1.113 7 Y CB -1.011 37.559 38.460 0.182 0.000 0.981 7 Y HN 0.042 nan 8.280 nan 0.000 0.487 8 K N 0.818 120.972 120.400 -0.412 0.000 2.001 8 K HA -0.246 4.074 4.320 0.000 0.000 0.223 8 K C 1.546 177.938 176.600 -0.347 0.000 1.055 8 K CA 2.487 58.482 56.287 -0.486 0.000 0.965 8 K CB -0.965 31.346 32.500 -0.315 0.000 0.730 8 K HN 0.540 nan 8.250 nan 0.000 0.449 9 D N 0.381 120.635 120.400 -0.244 0.000 2.074 9 D HA -0.167 4.473 4.640 0.000 0.000 0.221 9 D C 1.901 178.058 176.300 -0.239 0.000 0.972 9 D CA 0.589 54.467 54.000 -0.203 0.000 0.901 9 D CB -0.558 40.148 40.800 -0.158 0.000 1.047 9 D HN 0.319 nan 8.370 nan 0.000 0.453 10 E N 1.270 121.272 120.200 -0.330 0.000 2.045 10 E HA -0.162 4.188 4.350 0.000 0.000 0.212 10 E C 1.421 177.842 176.600 -0.300 0.000 1.039 10 E CA 0.909 57.055 56.400 -0.423 0.000 0.860 10 E CB -0.437 28.675 29.700 -0.980 0.000 0.776 10 E HN 0.010 nan 8.360 nan 0.000 0.467 11 V N -0.193 119.562 119.914 -0.264 0.000 3.898 11 V HA -0.084 4.036 4.120 0.000 0.000 0.270 11 V C 2.184 178.199 176.094 -0.132 0.000 0.952 11 V CA 0.507 62.777 62.300 -0.050 0.000 0.958 11 V CB 0.290 32.297 31.823 0.306 0.000 1.230 11 V HN 0.440 nan 8.190 nan 0.000 0.425 12 V N -1.065 118.803 119.914 -0.076 0.000 0.614 12 V HA -0.479 3.641 4.120 0.000 0.000 0.092 12 V C 2.141 178.236 176.094 0.002 0.000 1.640 12 V CA 3.096 65.336 62.300 -0.099 0.000 3.331 12 V CB -2.061 29.573 31.823 -0.314 0.000 0.607 12 V HN 1.067 nan 8.190 nan 0.000 0.622 13 K N 1.371 121.739 120.400 -0.053 0.000 2.074 13 K HA -0.216 4.104 4.320 0.000 0.000 0.209 13 K C 1.888 178.484 176.600 -0.008 0.000 1.048 13 K CA 2.219 58.489 56.287 -0.027 0.000 0.926 13 K CB -0.409 32.056 32.500 -0.058 0.000 0.713 13 K HN 0.511 nan 8.250 nan 0.000 0.444 14 K N 1.578 121.969 120.400 -0.015 0.000 2.074 14 K HA -0.120 4.200 4.320 0.000 0.000 0.209 14 K C 1.980 178.592 176.600 0.021 0.000 1.048 14 K CA 1.725 58.006 56.287 -0.011 0.000 0.926 14 K CB -0.268 32.226 32.500 -0.011 0.000 0.713 14 K HN 0.383 nan 8.250 nan 0.000 0.444 15 L N 0.043 121.330 121.223 0.108 0.000 2.131 15 L HA -0.103 4.237 4.340 0.000 0.000 0.206 15 L C 2.645 179.584 176.870 0.115 0.000 1.087 15 L CA 0.444 55.420 54.840 0.227 0.000 0.767 15 L CB -0.494 41.813 42.059 0.412 0.000 0.917 15 L HN 0.046 nan 8.230 nan 0.000 0.441 16 M N 0.305 119.978 119.600 0.122 0.000 2.149 16 M HA -0.141 4.339 4.480 0.000 0.000 0.261 16 M C 2.324 178.619 176.300 -0.008 0.000 1.064 16 M CA 2.272 57.624 55.300 0.088 0.000 1.102 16 M CB -1.356 31.292 32.600 0.080 0.000 1.369 16 M HN 0.469 nan 8.290 nan 0.000 0.408 17 T N -3.389 111.145 114.554 -0.034 0.000 3.086 17 T HA 0.080 4.430 4.350 0.000 0.000 0.250 17 T C 1.544 176.168 174.700 -0.126 0.000 1.074 17 T CA 0.213 62.274 62.100 -0.066 0.000 0.988 17 T CB 0.501 69.336 68.868 -0.055 0.000 0.988 17 T HN 0.145 nan 8.240 nan 0.000 0.530 18 E N 1.285 121.381 120.200 -0.173 0.000 2.045 18 E HA 0.191 4.541 4.350 0.000 0.000 0.195 18 E C 0.990 177.306 176.600 -0.474 0.000 0.953 18 E CA 0.591 56.777 56.400 -0.356 0.000 0.859 18 E CB -0.255 29.177 29.700 -0.446 0.000 0.854 18 E HN 0.569 nan 8.360 nan 0.000 0.471 19 F N 1.211 120.940 119.950 -0.367 0.000 2.811 19 F HA 0.129 4.656 4.527 0.000 0.000 0.301 19 F C 0.677 176.206 175.800 -0.452 0.000 1.151 19 F CA 0.521 58.240 58.000 -0.468 0.000 1.412 19 F CB -0.623 37.909 39.000 -0.779 0.000 1.113 19 F HN 0.101 nan 8.300 nan 0.000 0.579 20 N N 0.306 118.878 118.700 -0.212 0.000 2.681 20 N HA -0.278 4.462 4.740 0.000 0.000 0.259 20 N C -1.227 174.272 175.510 -0.018 0.000 1.066 20 N CA 0.120 53.113 53.050 -0.095 0.000 0.717 20 N CB -1.682 36.775 38.487 -0.051 0.000 0.885 20 N HN 0.165 nan 8.380 nan 0.000 0.547 21 Y N 1.226 121.585 120.300 0.100 0.000 2.480 21 Y HA 0.116 4.666 4.550 0.000 0.000 0.341 21 Y C 1.862 177.788 175.900 0.044 0.000 1.031 21 Y CA -0.636 57.507 58.100 0.072 0.000 1.295 21 Y CB 0.301 38.803 38.460 0.070 0.000 1.162 21 Y HN 0.415 nan 8.280 nan 0.000 0.523 22 N N 0.260 119.082 118.700 0.203 0.000 2.364 22 N HA -0.133 4.607 4.740 0.000 0.000 0.183 22 N C 0.261 175.825 175.510 0.091 0.000 1.022 22 N CA 0.602 53.720 53.050 0.113 0.000 0.883 22 N CB 0.210 38.747 38.487 0.085 0.000 0.965 22 N HN 0.357 nan 8.380 nan 0.000 0.438 23 S N -0.529 115.229 115.700 0.097 0.000 2.532 23 S HA 0.302 4.772 4.470 0.000 0.000 0.299 23 S C 0.637 175.264 174.600 0.045 0.000 1.105 23 S CA -0.782 57.450 58.200 0.053 0.000 1.018 23 S CB 1.792 65.008 63.200 0.026 0.000 1.021 23 S HN 0.010 nan 8.310 nan 0.000 0.483 24 V N 5.892 125.828 119.914 0.035 0.000 2.453 24 V HA -0.071 4.049 4.120 0.000 0.000 0.252 24 V C 1.374 177.472 176.094 0.008 0.000 1.068 24 V CA 2.044 64.359 62.300 0.025 0.000 1.070 24 V CB -0.491 31.337 31.823 0.008 0.000 0.664 24 V HN 0.893 nan 8.190 nan 0.000 0.461 25 M N 0.730 120.329 119.600 -0.001 0.000 3.663 25 M HA 0.232 4.712 4.480 0.000 0.000 0.198 25 M C 0.750 177.009 176.300 -0.069 0.000 1.365 25 M CA 0.652 55.946 55.300 -0.011 0.000 1.595 25 M CB -0.304 32.296 32.600 0.000 0.000 1.120 25 M HN 0.372 nan 8.290 nan 0.000 0.522 26 Q N -0.533 119.180 119.800 -0.146 0.000 2.010 26 Q HA 0.180 4.520 4.340 0.000 0.000 0.215 26 Q C -0.297 175.339 176.000 -0.607 0.000 0.697 26 Q CA 0.344 55.919 55.803 -0.379 0.000 0.855 26 Q CB 0.571 29.033 28.738 -0.459 0.000 1.235 26 Q HN 0.332 nan 8.270 nan 0.000 0.442 27 V N 2.203 121.933 119.914 -0.306 0.000 2.452 27 V HA 0.207 4.327 4.120 0.000 0.000 0.286 27 V C -2.340 173.800 176.094 0.077 0.000 0.995 27 V CA -1.245 61.027 62.300 -0.047 0.000 1.116 27 V CB -0.503 31.430 31.823 0.183 0.000 0.954 27 V HN 0.005 nan 8.190 nan 0.000 0.473 28 P HA 0.061 nan 4.420 nan 0.000 0.247 28 P C -0.112 177.286 177.300 0.163 0.000 1.141 28 P CA 0.590 63.730 63.100 0.066 0.000 0.858 28 P CB 0.132 31.861 31.700 0.049 0.000 0.804 29 R N 2.040 122.602 120.500 0.103 0.000 2.531 29 R HA 0.457 4.797 4.340 0.000 0.000 0.260 29 R C -0.244 176.026 176.300 -0.049 0.000 1.144 29 R CA -0.841 55.246 56.100 -0.021 0.000 1.171 29 R CB -0.022 30.332 30.300 0.090 0.000 1.199 29 R HN 0.100 nan 8.270 nan 0.000 0.594 30 V N 1.287 121.155 119.914 -0.076 0.000 2.368 30 V HA 0.157 4.277 4.120 0.000 0.000 0.266 30 V C -0.082 175.840 176.094 -0.286 0.000 1.045 30 V CA -0.394 61.787 62.300 -0.198 0.000 0.899 30 V CB 0.782 32.383 31.823 -0.371 0.000 1.006 30 V HN 0.594 nan 8.190 nan 0.000 0.470 31 E N 7.159 127.229 120.200 -0.216 0.000 2.026 31 E HA 0.259 4.609 4.350 0.000 0.000 0.253 31 E C 0.178 176.643 176.600 -0.225 0.000 1.056 31 E CA -0.536 55.752 56.400 -0.185 0.000 0.927 31 E CB -0.055 29.588 29.700 -0.095 0.000 1.172 31 E HN 0.603 nan 8.360 nan 0.000 0.445 32 K N 2.781 122.986 120.400 -0.326 0.000 7.390 32 K HA -0.243 4.077 4.320 0.000 0.000 0.590 32 K C -1.116 175.336 176.600 -0.247 0.000 2.585 32 K CA 0.892 56.998 56.287 -0.301 0.000 2.008 32 K CB -0.885 31.493 32.500 -0.203 0.000 1.971 32 K HN 0.529 nan 8.250 nan 0.000 0.280 33 I N 3.000 123.426 120.570 -0.240 0.000 2.713 33 I HA 0.103 4.273 4.170 0.000 0.000 0.300 33 I C 2.042 178.078 176.117 -0.135 0.000 1.009 33 I CA 0.393 61.603 61.300 -0.149 0.000 1.305 33 I CB 1.453 39.406 38.000 -0.078 0.000 1.430 33 I HN 0.951 nan 8.210 nan 0.000 0.546 34 T N 1.774 116.278 114.554 -0.083 0.000 3.156 34 T HA 0.389 4.739 4.350 0.000 0.000 0.236 34 T C 0.432 175.075 174.700 -0.095 0.000 0.978 34 T CA -0.256 61.795 62.100 -0.081 0.000 1.240 34 T CB -0.083 68.762 68.868 -0.037 0.000 0.951 34 T HN 0.386 nan 8.240 nan 0.000 0.420 35 L N 1.751 122.943 121.223 -0.052 0.000 0.595 35 L HA -0.177 4.163 4.340 0.000 0.000 0.356 35 L C 0.459 177.309 176.870 -0.034 0.000 1.004 35 L CA 0.471 55.283 54.840 -0.046 0.000 1.223 35 L CB -0.805 41.168 42.059 -0.144 0.000 0.049 35 L HN 0.691 nan 8.230 nan 0.000 0.097 36 N N 2.056 120.752 118.700 -0.006 0.000 2.994 36 N HA 0.154 4.894 4.740 0.000 0.000 0.287 36 N C 0.409 175.921 175.510 0.003 0.000 0.846 36 N CA 0.460 53.507 53.050 -0.005 0.000 1.256 36 N CB 0.410 38.900 38.487 0.005 0.000 1.330 36 N HN 0.666 nan 8.380 nan 0.000 1.205 37 M N 1.137 120.747 119.600 0.018 0.000 3.655 37 M HA -0.096 4.384 4.480 0.000 0.000 0.163 37 M C -0.830 175.475 176.300 0.009 0.000 1.450 37 M CA 0.580 55.892 55.300 0.020 0.000 0.973 37 M CB -1.179 31.438 32.600 0.029 0.000 1.310 37 M HN 0.410 nan 8.290 nan 0.000 0.488 38 G N 2.895 111.700 108.800 0.007 0.000 2.865 38 G HA2 0.380 4.340 3.960 0.000 0.000 0.292 38 G HA3 0.380 4.340 3.960 0.000 0.000 0.292 38 G C 0.621 175.519 174.900 -0.003 0.000 0.800 38 G CA 0.053 45.155 45.100 0.004 0.000 1.838 38 G HN 0.771 nan 8.290 nan 0.000 0.535 39 V N 3.544 123.456 119.914 -0.004 0.000 2.828 39 V HA 0.038 4.158 4.120 0.000 0.000 0.260 39 V C 2.266 178.348 176.094 -0.019 0.000 1.101 39 V CA 2.324 64.618 62.300 -0.011 0.000 1.123 39 V CB -0.937 30.880 31.823 -0.010 0.000 0.704 39 V HN 1.156 nan 8.190 nan 0.000 0.493 40 G N -0.170 108.622 108.800 -0.013 0.000 2.652 40 G HA2 -0.435 3.525 3.960 0.000 0.000 0.318 40 G HA3 -0.435 3.525 3.960 0.000 0.000 0.318 40 G C 0.503 175.392 174.900 -0.018 0.000 1.295 40 G CA 0.772 45.861 45.100 -0.018 0.000 0.999 40 G HN 0.548 nan 8.290 nan 0.000 0.548 41 E N -1.271 118.907 120.200 -0.037 0.000 3.521 41 E HA -0.384 3.966 4.350 0.000 0.000 0.476 41 E C 2.281 178.871 176.600 -0.016 0.000 1.646 41 E CA 3.905 60.288 56.400 -0.028 0.000 1.182 41 E CB -1.612 28.067 29.700 -0.035 0.000 1.215 41 E HN 2.510 nan 8.360 nan 0.000 0.404 42 A N -0.084 122.712 122.820 -0.040 0.000 1.283 42 A HA -0.409 3.911 4.320 0.000 0.000 0.229 42 A C 1.774 179.293 177.584 -0.109 0.000 0.488 42 A CA 3.662 55.654 52.037 -0.075 0.000 1.094 42 A CB -2.089 16.855 19.000 -0.094 0.000 1.470 42 A HN 0.904 nan 8.150 nan 0.000 0.723 43 I N 0.346 120.827 120.570 -0.148 0.000 2.290 43 I HA -0.167 4.003 4.170 0.000 0.000 0.253 43 I C 2.328 178.407 176.117 -0.064 0.000 1.112 43 I CA 2.894 64.096 61.300 -0.164 0.000 1.377 43 I CB -0.536 37.455 38.000 -0.015 0.000 1.060 43 I HN 0.942 nan 8.210 nan 0.000 0.428 44 A N -0.766 122.033 122.820 -0.035 0.000 1.859 44 A HA -0.074 4.246 4.320 0.000 0.000 0.212 44 A C 2.093 179.659 177.584 -0.029 0.000 1.238 44 A CA 1.622 53.647 52.037 -0.021 0.000 0.613 44 A CB -0.874 18.119 19.000 -0.012 0.000 0.904 44 A HN 0.490 nan 8.150 nan 0.000 0.457 45 D N -2.740 117.640 120.400 -0.034 0.000 2.394 45 D HA 0.116 4.756 4.640 0.000 0.000 0.226 45 D C 0.759 177.034 176.300 -0.041 0.000 0.990 45 D CA 0.695 54.676 54.000 -0.032 0.000 0.902 45 D CB 0.200 40.985 40.800 -0.026 0.000 1.038 45 D HN 0.286 nan 8.370 nan 0.000 0.499 46 K N -1.651 118.718 120.400 -0.052 0.000 3.595 46 K HA -0.302 4.018 4.320 0.000 0.000 0.284 46 K C 1.103 177.676 176.600 -0.044 0.000 1.150 46 K CA 1.476 57.727 56.287 -0.060 0.000 1.056 46 K CB -0.734 31.726 32.500 -0.067 0.000 1.354 46 K HN 0.062 nan 8.250 nan 0.000 0.448 47 K N 0.765 121.144 120.400 -0.035 0.000 2.284 47 K HA 0.144 4.464 4.320 0.000 0.000 0.198 47 K C 1.715 178.301 176.600 -0.024 0.000 1.048 47 K CA 0.864 57.134 56.287 -0.028 0.000 0.987 47 K CB 0.149 32.636 32.500 -0.023 0.000 0.800 47 K HN 0.397 nan 8.250 nan 0.000 0.486 48 L N -0.390 120.818 121.223 -0.024 0.000 2.456 48 L HA 0.001 4.341 4.340 0.000 0.000 0.224 48 L C 1.816 178.675 176.870 -0.019 0.000 1.148 48 L CA 0.866 55.694 54.840 -0.019 0.000 0.825 48 L CB -0.419 41.628 42.059 -0.020 0.000 0.937 48 L HN 0.091 nan 8.230 nan 0.000 0.450 49 L N 1.693 122.902 121.223 -0.024 0.000 2.034 49 L HA -0.133 4.207 4.340 0.000 0.000 0.203 49 L C 2.349 179.207 176.870 -0.020 0.000 1.074 49 L CA 2.376 57.202 54.840 -0.023 0.000 0.748 49 L CB -0.947 41.093 42.059 -0.032 0.000 0.905 49 L HN 0.537 nan 8.230 nan 0.000 0.439 50 D N -0.627 119.759 120.400 -0.023 0.000 2.149 50 D HA -0.259 4.381 4.640 0.000 0.000 0.198 50 D C 1.579 177.869 176.300 -0.017 0.000 0.990 50 D CA 1.585 55.573 54.000 -0.021 0.000 0.839 50 D CB -0.757 40.030 40.800 -0.022 0.000 0.948 50 D HN 0.565 nan 8.370 nan 0.000 0.460 51 N N 1.330 120.021 118.700 -0.014 0.000 2.043 51 N HA -0.123 4.617 4.740 0.000 0.000 0.193 51 N C 2.160 177.669 175.510 -0.002 0.000 1.037 51 N CA 1.275 54.320 53.050 -0.009 0.000 0.851 51 N CB -0.183 38.299 38.487 -0.008 0.000 1.027 51 N HN 0.198 nan 8.380 nan 0.000 0.422 52 A N 1.462 124.281 122.820 -0.002 0.000 1.908 52 A HA -0.080 4.240 4.320 0.000 0.000 0.218 52 A C 2.384 179.970 177.584 0.003 0.000 1.181 52 A CA 1.792 53.833 52.037 0.006 0.000 0.627 52 A CB -0.935 18.066 19.000 0.002 0.000 0.818 52 A HN 0.367 nan 8.150 nan 0.000 0.445 53 A N 0.002 122.817 122.820 -0.008 0.000 1.841 53 A HA 0.065 4.385 4.320 0.000 0.000 0.216 53 A C 2.585 180.158 177.584 -0.018 0.000 1.199 53 A CA 2.700 54.727 52.037 -0.017 0.000 0.621 53 A CB -1.345 17.642 19.000 -0.021 0.000 0.835 53 A HN 1.230 nan 8.150 nan 0.000 0.445 54 A N -0.276 122.533 122.820 -0.017 0.000 1.917 54 A HA -0.259 4.061 4.320 0.000 0.000 0.219 54 A C 1.742 179.318 177.584 -0.013 0.000 1.182 54 A CA 2.295 54.320 52.037 -0.020 0.000 0.633 54 A CB -0.964 18.024 19.000 -0.019 0.000 0.819 54 A HN 0.542 nan 8.150 nan 0.000 0.448 55 D N -0.969 119.434 120.400 0.006 0.000 2.221 55 D HA -0.106 4.534 4.640 0.000 0.000 0.204 55 D C 1.699 178.023 176.300 0.041 0.000 0.982 55 D CA 0.610 54.634 54.000 0.039 0.000 0.857 55 D CB 0.027 40.865 40.800 0.064 0.000 0.934 55 D HN 0.268 nan 8.370 nan 0.000 0.475 56 L N 0.081 121.309 121.223 0.008 0.000 2.168 56 L HA 0.200 4.540 4.340 0.000 0.000 0.203 56 L C 2.011 178.842 176.870 -0.066 0.000 1.078 56 L CA 0.936 55.763 54.840 -0.022 0.000 0.780 56 L CB -1.070 40.972 42.059 -0.029 0.000 0.939 56 L HN -0.027 nan 8.230 nan 0.000 0.451 57 A N -0.761 122.026 122.820 -0.054 0.000 2.225 57 A HA 0.053 4.373 4.320 0.000 0.000 0.215 57 A C 2.209 179.752 177.584 -0.068 0.000 1.164 57 A CA 1.279 53.278 52.037 -0.064 0.000 0.710 57 A CB -0.413 18.558 19.000 -0.048 0.000 0.780 57 A HN 0.457 nan 8.150 nan 0.000 0.473 58 A N 0.609 123.388 122.820 -0.069 0.000 1.864 58 A HA 0.136 4.456 4.320 0.000 0.000 0.213 58 A C 1.878 179.389 177.584 -0.122 0.000 1.266 58 A CA 0.972 52.961 52.037 -0.080 0.000 0.612 58 A CB -0.683 18.281 19.000 -0.060 0.000 0.940 58 A HN 0.506 nan 8.150 nan 0.000 0.463 59 I N -0.016 120.438 120.570 -0.193 0.000 2.423 59 I HA -0.115 4.055 4.170 0.000 0.000 0.254 59 I C 0.271 176.317 176.117 -0.118 0.000 1.151 59 I CA 0.758 61.901 61.300 -0.262 0.000 1.421 59 I CB -0.439 37.312 38.000 -0.415 0.000 1.079 59 I HN 0.010 nan 8.210 nan 0.000 0.431 60 S N 0.802 116.404 115.700 -0.164 0.000 2.552 60 S HA 0.466 4.936 4.470 0.000 0.000 0.314 60 S C 1.021 175.554 174.600 -0.112 0.000 1.099 60 S CA -0.457 57.634 58.200 -0.182 0.000 1.070 60 S CB 1.767 64.807 63.200 -0.266 0.000 0.998 60 S HN 0.383 nan 8.310 nan 0.000 0.474 61 G N 2.024 110.775 108.800 -0.080 0.000 2.535 61 G HA2 -0.093 3.867 3.960 0.000 0.000 0.218 61 G HA3 -0.093 3.867 3.960 0.000 0.000 0.218 61 G C 0.644 175.508 174.900 -0.060 0.000 1.122 61 G CA 0.423 45.489 45.100 -0.057 0.000 0.769 61 G HN 0.668 nan 8.290 nan 0.000 0.549 62 Q N 0.349 120.102 119.800 -0.078 0.000 2.221 62 Q HA 0.321 4.661 4.340 0.000 0.000 0.242 62 Q C -0.435 175.524 176.000 -0.070 0.000 0.940 62 Q CA -0.824 54.937 55.803 -0.071 0.000 0.896 62 Q CB 1.373 30.062 28.738 -0.081 0.000 1.226 62 Q HN 0.086 nan 8.270 nan 0.000 0.463 63 K N 2.133 122.500 120.400 -0.056 0.000 2.416 63 K HA 0.211 4.531 4.320 0.000 0.000 0.283 63 K C -2.168 174.399 176.600 -0.055 0.000 1.037 63 K CA -1.262 54.995 56.287 -0.050 0.000 0.995 63 K CB 0.124 32.600 32.500 -0.040 0.000 0.938 63 K HN 0.398 nan 8.250 nan 0.000 0.475 64 P HA -0.046 nan 4.420 nan 0.000 0.269 64 P C -1.007 176.267 177.300 -0.043 0.000 1.215 64 P CA -0.310 62.759 63.100 -0.053 0.000 0.780 64 P CB 0.429 32.102 31.700 -0.045 0.000 0.898 65 L N 4.590 125.788 121.223 -0.042 0.000 2.314 65 L HA 0.363 4.703 4.340 0.000 0.000 0.275 65 L C -0.187 176.668 176.870 -0.025 0.000 1.068 65 L CA -0.505 54.316 54.840 -0.033 0.000 0.894 65 L CB -0.501 41.537 42.059 -0.035 0.000 1.275 65 L HN 0.310 nan 8.230 nan 0.000 0.432 66 I N 5.007 125.564 120.570 -0.021 0.000 2.769 66 I HA 0.013 4.183 4.170 0.000 0.000 0.285 66 I C 0.551 176.663 176.117 -0.008 0.000 1.173 66 I CA 0.109 61.400 61.300 -0.015 0.000 1.389 66 I CB 0.257 38.247 38.000 -0.017 0.000 1.404 66 I HN 0.824 nan 8.210 nan 0.000 0.544 67 T N 4.489 119.042 114.554 -0.003 0.000 2.698 67 T HA 0.355 4.705 4.350 0.000 0.000 0.295 67 T C -0.090 174.621 174.700 0.019 0.000 1.007 67 T CA -0.549 61.555 62.100 0.006 0.000 0.980 67 T CB 1.287 70.160 68.868 0.010 0.000 1.036 67 T HN 0.580 nan 8.240 nan 0.000 0.526 68 K N -0.866 119.551 120.400 0.029 0.000 2.480 68 K HA 0.724 5.044 4.320 0.000 0.000 0.258 68 K C -0.478 176.160 176.600 0.064 0.000 0.990 68 K CA -0.573 55.743 56.287 0.049 0.000 0.857 68 K CB 1.955 34.478 32.500 0.040 0.000 1.384 68 K HN 0.936 nan 8.250 nan 0.000 0.446 69 A N 1.411 124.290 122.820 0.098 0.000 2.406 69 A HA 0.308 4.628 4.320 0.000 0.000 0.243 69 A C 0.556 178.173 177.584 0.054 0.000 1.082 69 A CA 0.224 52.316 52.037 0.090 0.000 0.786 69 A CB 0.499 19.572 19.000 0.121 0.000 1.029 69 A HN 0.738 nan 8.150 nan 0.000 0.495 70 R N 0.061 120.582 120.500 0.036 0.000 2.207 70 R HA 0.146 4.486 4.340 0.000 0.000 0.180 70 R C 1.829 178.133 176.300 0.006 0.000 1.445 70 R CA 0.641 56.753 56.100 0.020 0.000 1.217 70 R CB -0.483 29.828 30.300 0.017 0.000 1.135 70 R HN 0.807 nan 8.270 nan 0.000 0.481 71 K N 0.959 121.358 120.400 -0.002 0.000 2.283 71 K HA -0.097 4.223 4.320 0.000 0.000 0.202 71 K C 0.915 177.493 176.600 -0.037 0.000 1.048 71 K CA 1.538 57.813 56.287 -0.020 0.000 0.948 71 K CB 0.021 32.505 32.500 -0.027 0.000 0.742 71 K HN 0.373 nan 8.250 nan 0.000 0.458 72 S N -1.092 114.583 115.700 -0.041 0.000 2.260 72 S HA -0.218 4.252 4.470 0.000 0.000 0.243 72 S C 0.299 174.825 174.600 -0.122 0.000 1.065 72 S CA 1.470 59.620 58.200 -0.083 0.000 2.199 72 S CB -1.780 61.385 63.200 -0.058 0.000 1.307 72 S HN 0.123 nan 8.310 nan 0.000 0.497 73 V N 3.330 123.181 119.914 -0.105 0.000 2.928 73 V HA 0.554 4.674 4.120 0.000 0.000 0.307 73 V C 0.817 176.797 176.094 -0.190 0.000 1.105 73 V CA 0.728 62.949 62.300 -0.132 0.000 1.223 73 V CB 0.039 31.800 31.823 -0.103 0.000 0.930 73 V HN 1.664 nan 8.190 nan 0.000 0.499 74 A N 2.901 125.549 122.820 -0.286 0.000 2.490 74 A HA 0.664 4.984 4.320 0.000 0.000 0.292 74 A C 0.839 178.010 177.584 -0.687 0.000 1.047 74 A CA -0.121 51.592 52.037 -0.541 0.000 0.632 74 A CB 0.268 18.836 19.000 -0.719 0.000 1.323 74 A HN 1.210 nan 8.150 nan 0.000 0.448 75 G N -0.871 107.312 108.800 -1.028 0.000 2.708 75 G HA2 0.341 4.301 3.960 0.000 0.000 0.210 75 G HA3 0.341 4.301 3.960 0.000 0.000 0.210 75 G C 0.302 174.923 174.900 -0.466 0.000 1.141 75 G CA 1.637 46.351 45.100 -0.642 0.000 0.788 75 G HN 0.727 nan 8.290 nan 0.000 0.531 76 F N -1.862 118.061 119.950 -0.045 0.000 3.233 76 F HA 0.757 5.284 4.527 0.000 0.000 0.324 76 F C 0.982 176.734 175.800 -0.079 0.000 1.443 76 F CA -1.313 56.661 58.000 -0.044 0.000 1.043 76 F CB 0.216 39.196 39.000 -0.033 0.000 1.662 76 F HN -0.247 nan 8.300 nan 0.000 0.447 77 K N 0.088 120.593 120.400 0.176 0.000 2.780 77 K HA 0.492 4.812 4.320 0.000 0.000 0.169 77 K C -0.743 175.690 176.600 -0.278 0.000 1.121 77 K CA 0.425 56.695 56.287 -0.028 0.000 1.272 77 K CB -0.338 32.197 32.500 0.058 0.000 1.772 77 K HN 0.471 nan 8.250 nan 0.000 0.475 78 I N 0.069 120.080 120.570 -0.932 0.000 8.811 78 I HA -0.274 3.896 4.170 0.000 0.000 0.126 78 I C -0.315 175.333 176.117 -0.782 0.000 1.861 78 I CA 1.033 61.376 61.300 -1.594 0.000 2.041 78 I CB -0.541 37.144 38.000 -0.525 0.000 3.897 78 I HN 0.605 nan 8.210 nan 0.000 0.170 79 R N 3.120 123.298 120.500 -0.536 0.000 3.121 79 R HA 0.621 4.961 4.340 0.000 0.000 0.242 79 R C 0.623 176.950 176.300 0.045 0.000 1.402 79 R CA -0.745 55.316 56.100 -0.065 0.000 1.042 79 R CB 0.056 30.422 30.300 0.111 0.000 1.410 79 R HN 0.552 nan 8.270 nan 0.000 0.494 80 Q N 0.667 120.503 119.800 0.060 0.000 1.943 80 Q HA -0.176 4.164 4.340 0.000 0.000 0.213 80 Q C 1.464 177.517 176.000 0.090 0.000 1.017 80 Q CA 2.700 58.538 55.803 0.057 0.000 0.874 80 Q CB -1.066 27.700 28.738 0.046 0.000 0.960 80 Q HN 0.722 nan 8.270 nan 0.000 0.417 81 G N -1.504 107.363 108.800 0.113 0.000 2.752 81 G HA2 -0.231 3.729 3.960 0.000 0.000 0.209 81 G HA3 -0.231 3.729 3.960 0.000 0.000 0.209 81 G C -0.549 174.464 174.900 0.188 0.000 1.392 81 G CA 0.431 45.596 45.100 0.109 0.000 0.873 81 G HN 0.615 nan 8.290 nan 0.000 0.586 82 Y N 0.868 121.176 120.300 0.013 0.000 2.900 82 Y HA -0.123 4.427 4.550 0.000 0.000 0.146 82 Y C -1.973 173.934 175.900 0.011 0.000 1.748 82 Y CA -0.262 57.847 58.100 0.016 0.000 0.997 82 Y CB -1.185 37.292 38.460 0.029 0.000 1.596 82 Y HN 0.179 nan 8.280 nan 0.000 0.335 83 P HA 0.102 nan 4.420 nan 0.000 0.266 83 P C 0.510 177.835 177.300 0.042 0.000 1.195 83 P CA 0.701 63.812 63.100 0.018 0.000 0.768 83 P CB 0.635 32.316 31.700 -0.031 0.000 0.838 84 I N 0.258 120.855 120.570 0.045 0.000 4.398 84 I HA 0.315 4.485 4.170 0.000 0.000 0.310 84 I C 1.165 177.291 176.117 0.016 0.000 1.232 84 I CA 0.293 61.619 61.300 0.044 0.000 1.312 84 I CB 0.518 38.557 38.000 0.065 0.000 1.347 84 I HN 0.478 nan 8.210 nan 0.000 0.454 85 G N 0.547 109.354 108.800 0.011 0.000 2.677 85 G HA2 0.485 4.445 3.960 0.000 0.000 0.283 85 G HA3 0.485 4.445 3.960 0.000 0.000 0.283 85 G C -1.706 173.191 174.900 -0.005 0.000 1.221 85 G CA -0.000 45.101 45.100 0.002 0.000 0.851 85 G HN 0.160 nan 8.290 nan 0.000 0.504 86 C N 0.168 119.463 119.300 -0.009 0.000 3.102 86 C HA 0.567 5.027 4.460 0.000 0.000 0.363 86 C C 0.919 175.893 174.990 -0.027 0.000 1.048 86 C CA -0.926 58.081 59.018 -0.019 0.000 1.330 86 C CB 0.246 27.972 27.740 -0.023 0.000 1.771 86 C HN 1.171 nan 8.230 nan 0.000 0.526 87 K N 2.097 122.480 120.400 -0.029 0.000 1.974 87 K HA 0.132 4.452 4.320 0.000 0.000 0.226 87 K C 0.380 176.940 176.600 -0.066 0.000 1.039 87 K CA 1.484 57.748 56.287 -0.039 0.000 1.022 87 K CB -0.615 31.863 32.500 -0.036 0.000 0.746 87 K HN 1.282 nan 8.250 nan 0.000 0.445 88 V N 2.040 121.908 119.914 -0.076 0.000 4.700 88 V HA -0.193 3.927 4.120 0.000 0.000 0.388 88 V C 0.232 176.239 176.094 -0.146 0.000 0.654 88 V CA 0.548 62.784 62.300 -0.107 0.000 1.587 88 V CB -2.722 29.030 31.823 -0.119 0.000 1.932 88 V HN 0.852 nan 8.190 nan 0.000 0.480 89 T N 2.529 117.005 114.554 -0.130 0.000 2.698 89 T HA 0.727 5.077 4.350 0.000 0.000 0.295 89 T C -0.119 174.465 174.700 -0.193 0.000 1.007 89 T CA -0.714 61.296 62.100 -0.151 0.000 0.980 89 T CB 1.510 70.308 68.868 -0.117 0.000 1.036 89 T HN 0.421 nan 8.240 nan 0.000 0.526 90 L N 1.002 122.101 121.223 -0.208 0.000 2.341 90 L HA 0.579 4.919 4.340 0.000 0.000 0.267 90 L C -0.126 176.627 176.870 -0.196 0.000 1.009 90 L CA -0.864 53.845 54.840 -0.218 0.000 0.819 90 L CB 2.036 43.944 42.059 -0.252 0.000 1.323 90 L HN 0.834 nan 8.230 nan 0.000 0.425 91 R N 1.161 121.562 120.500 -0.165 0.000 2.409 91 R HA 0.477 4.817 4.340 0.000 0.000 0.313 91 R C 0.666 176.880 176.300 -0.143 0.000 0.953 91 R CA -0.120 55.889 56.100 -0.152 0.000 0.849 91 R CB 0.502 30.745 30.300 -0.095 0.000 1.171 91 R HN 0.771 nan 8.270 nan 0.000 0.458 92 G N 3.326 111.987 108.800 -0.233 0.000 3.023 92 G HA2 -0.470 3.490 3.960 0.000 0.000 0.311 92 G HA3 -0.470 3.490 3.960 0.000 0.000 0.311 92 G C 1.017 175.994 174.900 0.128 0.000 1.098 92 G CA 1.281 46.300 45.100 -0.135 0.000 1.027 92 G HN 0.645 nan 8.290 nan 0.000 0.991 93 E N 0.077 120.348 120.200 0.119 0.000 2.012 93 E HA -0.219 4.131 4.350 0.000 0.000 0.211 93 E C 2.545 179.215 176.600 0.117 0.000 1.029 93 E CA 1.781 58.254 56.400 0.122 0.000 0.867 93 E CB -0.510 29.223 29.700 0.056 0.000 0.790 93 E HN 0.437 nan 8.360 nan 0.000 0.482 94 R N 0.718 121.248 120.500 0.049 0.000 2.170 94 R HA -0.096 4.244 4.340 0.000 0.000 0.242 94 R C 2.286 178.624 176.300 0.063 0.000 1.145 94 R CA 1.319 57.444 56.100 0.041 0.000 0.984 94 R CB -0.459 29.830 30.300 -0.018 0.000 0.869 94 R HN 0.267 nan 8.270 nan 0.000 0.455 95 M N -1.117 118.480 119.600 -0.005 0.000 2.218 95 M HA -0.220 4.260 4.480 0.000 0.000 0.262 95 M C 1.448 177.796 176.300 0.080 0.000 1.081 95 M CA 1.895 57.147 55.300 -0.081 0.000 1.100 95 M CB -0.585 31.787 32.600 -0.379 0.000 1.258 95 M HN 0.249 nan 8.290 nan 0.000 0.438 96 W N 1.041 122.391 121.300 0.084 0.000 2.318 96 W HA -0.258 4.402 4.660 0.000 0.000 0.313 96 W C 2.359 178.959 176.519 0.135 0.000 1.221 96 W CA 1.826 59.263 57.345 0.152 0.000 1.266 96 W CB -1.310 28.206 29.460 0.093 0.000 1.150 96 W HN 0.527 nan 8.180 nan 0.000 0.496 97 E N 0.261 120.653 120.200 0.319 0.000 2.097 97 E HA -0.271 4.079 4.350 0.000 0.000 0.196 97 E C 2.068 178.760 176.600 0.154 0.000 1.000 97 E CA 1.649 58.160 56.400 0.185 0.000 0.804 97 E CB -0.911 28.875 29.700 0.142 0.000 0.740 97 E HN 0.245 nan 8.360 nan 0.000 0.454 98 F N 0.493 120.474 119.950 0.051 0.000 2.128 98 F HA -0.112 4.415 4.527 0.000 0.000 0.295 98 F C 2.081 177.917 175.800 0.061 0.000 1.100 98 F CA 1.138 59.143 58.000 0.009 0.000 1.260 98 F CB -0.673 38.313 39.000 -0.024 0.000 1.009 98 F HN 0.031 nan 8.300 nan 0.000 0.476 99 F N 1.415 121.345 119.950 -0.033 0.000 2.449 99 F HA -0.116 4.411 4.527 0.000 0.000 0.299 99 F C 1.938 177.616 175.800 -0.204 0.000 1.092 99 F CA 1.484 59.399 58.000 -0.142 0.000 1.446 99 F CB -0.581 38.394 39.000 -0.041 0.000 1.084 99 F HN 0.095 nan 8.300 nan 0.000 0.567 100 E N 0.268 120.369 120.200 -0.164 0.000 2.038 100 E HA -0.028 4.322 4.350 0.000 0.000 0.190 100 E C 2.317 178.745 176.600 -0.286 0.000 0.967 100 E CA 0.854 57.110 56.400 -0.239 0.000 0.816 100 E CB -0.432 29.215 29.700 -0.089 0.000 0.784 100 E HN 0.248 nan 8.360 nan 0.000 0.456 101 R N 0.183 120.532 120.500 -0.251 0.000 2.316 101 R HA -0.070 4.270 4.340 0.000 0.000 0.232 101 R C 0.146 176.236 176.300 -0.350 0.000 1.137 101 R CA 0.329 56.278 56.100 -0.252 0.000 1.012 101 R CB -0.196 29.975 30.300 -0.215 0.000 0.859 101 R HN 0.131 nan 8.270 nan 0.000 0.474 102 L N 0.807 121.732 121.223 -0.497 0.000 2.309 102 L HA 0.185 4.525 4.340 0.000 0.000 0.282 102 L C 0.789 177.374 176.870 -0.476 0.000 1.036 102 L CA 0.080 54.621 54.840 -0.497 0.000 0.806 102 L CB 1.122 42.799 42.059 -0.637 0.000 1.220 102 L HN 0.353 nan 8.230 nan 0.000 0.429 103 I N 1.630 121.952 120.570 -0.413 0.000 4.157 103 I HA -0.417 3.753 4.170 0.000 0.000 0.103 103 I C 1.274 177.218 176.117 -0.289 0.000 0.480 103 I CA 1.526 62.571 61.300 -0.426 0.000 1.214 103 I CB -0.850 36.762 38.000 -0.647 0.000 1.076 103 I HN 0.725 nan 8.210 nan 0.000 0.181 104 T N 0.023 114.409 114.554 -0.281 0.000 3.051 104 T HA 0.339 4.689 4.350 0.000 0.000 0.255 104 T C 1.465 176.084 174.700 -0.135 0.000 1.085 104 T CA 1.542 63.526 62.100 -0.192 0.000 1.109 104 T CB 0.359 69.108 68.868 -0.198 0.000 0.921 104 T HN 0.481 nan 8.240 nan 0.000 0.488 105 I N -0.781 119.705 120.570 -0.141 0.000 5.010 105 I HA 0.301 4.471 4.170 0.000 0.000 0.329 105 I C 2.273 178.355 176.117 -0.059 0.000 1.229 105 I CA 0.164 61.414 61.300 -0.083 0.000 1.399 105 I CB -0.128 37.834 38.000 -0.062 0.000 1.459 105 I HN 0.051 nan 8.210 nan 0.000 0.500 106 A N 1.474 124.245 122.820 -0.082 0.000 1.821 106 A HA -0.092 4.228 4.320 0.000 0.000 0.215 106 A C 2.244 179.762 177.584 -0.109 0.000 1.214 106 A CA 1.988 54.019 52.037 -0.010 0.000 0.608 106 A CB -0.997 18.000 19.000 -0.006 0.000 0.862 106 A HN 0.083 nan 8.150 nan 0.000 0.448 107 V N 0.889 120.678 119.914 -0.208 0.000 2.380 107 V HA -0.196 3.924 4.120 0.000 0.000 0.251 107 V C -0.219 175.765 176.094 -0.184 0.000 1.063 107 V CA 2.584 64.696 62.300 -0.313 0.000 1.055 107 V CB -1.757 29.794 31.823 -0.453 0.000 0.657 107 V HN 0.397 nan 8.190 nan 0.000 0.455 108 P HA -0.143 nan 4.420 nan 0.000 0.215 108 P C 1.287 178.576 177.300 -0.018 0.000 1.153 108 P CA 0.984 64.070 63.100 -0.024 0.000 0.853 108 P CB -0.107 31.568 31.700 -0.041 0.000 0.788 109 R N 1.364 121.837 120.500 -0.045 0.000 4.860 109 R HA 0.061 4.401 4.340 0.000 0.000 0.191 109 R C 0.792 177.058 176.300 -0.056 0.000 1.936 109 R CA -0.389 55.684 56.100 -0.046 0.000 1.609 109 R CB -1.896 28.378 30.300 -0.042 0.000 1.392 109 R HN 0.305 nan 8.270 nan 0.000 0.844 110 I N -0.779 119.781 120.570 -0.017 0.000 2.905 110 I HA -0.064 4.106 4.170 0.000 0.000 0.182 110 I C 0.297 176.411 176.117 -0.006 0.000 1.387 110 I CA 0.137 61.443 61.300 0.011 0.000 0.729 110 I CB 0.478 38.559 38.000 0.134 0.000 1.777 110 I HN 0.101 nan 8.210 nan 0.000 1.051 111 R N -1.296 119.219 120.500 0.026 0.000 2.646 111 R HA 0.280 4.620 4.340 0.000 0.000 0.226 111 R C -0.376 175.942 176.300 0.031 0.000 0.928 111 R CA 0.357 56.462 56.100 0.008 0.000 1.010 111 R CB 0.207 30.503 30.300 -0.008 0.000 1.516 111 R HN 0.807 nan 8.270 nan 0.000 0.621 112 D N -1.125 119.317 120.400 0.070 0.000 4.260 112 D HA -0.020 4.620 4.640 0.000 0.000 0.169 112 D C -1.258 175.105 176.300 0.106 0.000 0.618 112 D CA -0.318 53.719 54.000 0.062 0.000 0.656 112 D CB -0.296 40.526 40.800 0.036 0.000 1.691 112 D HN -0.015 nan 8.370 nan 0.000 0.197 113 F N 1.928 121.867 119.950 -0.019 0.000 2.593 113 F HA 0.343 4.870 4.527 0.000 0.000 0.393 113 F C 0.698 176.496 175.800 -0.004 0.000 1.037 113 F CA 0.612 58.604 58.000 -0.013 0.000 1.195 113 F CB 0.605 39.592 39.000 -0.021 0.000 1.034 113 F HN -0.047 nan 8.300 nan 0.000 0.552 114 R N 3.527 123.736 120.500 -0.485 0.000 2.579 114 R HA 0.427 4.767 4.340 0.000 0.000 0.386 114 R C -0.908 175.106 176.300 -0.477 0.000 1.065 114 R CA 0.132 55.935 56.100 -0.494 0.000 1.143 114 R CB 0.484 30.668 30.300 -0.195 0.000 1.357 114 R HN 1.009 nan 8.270 nan 0.000 0.644 115 G N 1.105 109.413 108.800 -0.820 0.000 3.088 115 G HA2 0.062 4.022 3.960 0.000 0.000 0.620 115 G HA3 0.062 4.022 3.960 0.000 0.000 0.620 115 G C -1.866 173.166 174.900 0.220 0.000 1.375 115 G CA -0.636 44.325 45.100 -0.233 0.000 1.016 115 G HN 0.215 nan 8.290 nan 0.000 0.590 116 L N 2.587 124.089 121.223 0.465 0.000 2.325 116 L HA 0.894 5.234 4.340 0.000 0.000 0.279 116 L C 0.884 177.872 176.870 0.197 0.000 1.054 116 L CA -0.169 54.904 54.840 0.389 0.000 0.804 116 L CB 1.693 43.919 42.059 0.279 0.000 1.200 116 L HN 0.893 nan 8.230 nan 0.000 0.436 117 S N 2.720 118.484 115.700 0.107 0.000 2.560 117 S HA 0.396 4.866 4.470 0.000 0.000 0.276 117 S C 0.797 175.468 174.600 0.118 0.000 1.350 117 S CA 0.294 58.534 58.200 0.066 0.000 1.024 117 S CB 0.493 63.687 63.200 -0.009 0.000 0.864 117 S HN 1.033 nan 8.310 nan 0.000 0.536 118 A N 2.952 125.847 122.820 0.126 0.000 2.571 118 A HA 0.431 4.751 4.320 0.000 0.000 0.274 118 A C 0.601 178.060 177.584 -0.209 0.000 1.196 118 A CA -0.384 51.815 52.037 0.270 0.000 0.957 118 A CB 0.135 19.312 19.000 0.295 0.000 1.150 118 A HN 0.739 nan 8.150 nan 0.000 0.539 119 K N -0.120 119.949 120.400 -0.552 0.000 2.536 119 K HA 0.093 4.413 4.320 0.000 0.000 0.203 119 K C 1.112 177.037 176.600 -1.125 0.000 1.063 119 K CA 0.683 56.144 56.287 -1.376 0.000 1.063 119 K CB 0.711 32.912 32.500 -0.499 0.000 0.843 119 K HN 0.304 nan 8.250 nan 0.000 0.521 120 S N 0.773 116.080 115.700 -0.656 0.000 2.603 120 S HA -0.018 4.452 4.470 0.000 0.000 0.229 120 S C 0.634 175.036 174.600 -0.330 0.000 0.972 120 S CA -0.484 57.531 58.200 -0.308 0.000 0.935 120 S CB -1.052 62.103 63.200 -0.075 0.000 0.769 120 S HN 0.350 nan 8.310 nan 0.000 0.536 121 F N 0.830 120.482 119.950 -0.496 0.000 2.440 121 F HA 0.517 5.044 4.527 0.000 0.000 0.323 121 F C 1.012 176.618 175.800 -0.323 0.000 1.192 121 F CA -1.266 56.264 58.000 -0.783 0.000 1.252 121 F CB 0.392 38.608 39.000 -1.307 0.000 1.214 121 F HN -0.167 nan 8.300 nan 0.000 0.578 122 D N 0.432 120.870 120.400 0.063 0.000 2.278 122 D HA 0.223 4.863 4.640 0.000 0.000 0.228 122 D C 1.701 178.005 176.300 0.007 0.000 1.020 122 D CA 1.411 55.441 54.000 0.050 0.000 0.922 122 D CB -0.377 40.436 40.800 0.022 0.000 1.051 122 D HN 0.840 nan 8.370 nan 0.000 0.452 123 G N -0.939 107.814 108.800 -0.078 0.000 4.248 123 G HA2 -0.109 3.851 3.960 0.000 0.000 0.218 123 G HA3 -0.109 3.851 3.960 0.000 0.000 0.218 123 G C 1.192 176.024 174.900 -0.114 0.000 0.790 123 G CA -0.164 44.852 45.100 -0.140 0.000 0.844 123 G HN 0.084 nan 8.290 nan 0.000 0.588 124 R N 0.506 120.969 120.500 -0.063 0.000 2.265 124 R HA 0.468 4.808 4.340 0.000 0.000 0.194 124 R C 1.809 178.098 176.300 -0.019 0.000 0.931 124 R CA 1.850 57.928 56.100 -0.036 0.000 1.032 124 R CB 0.168 30.460 30.300 -0.013 0.000 0.980 124 R HN 0.880 nan 8.270 nan 0.000 0.497 125 G N -0.977 107.824 108.800 0.002 0.000 2.624 125 G HA2 -0.210 3.750 3.960 0.000 0.000 0.190 125 G HA3 -0.210 3.750 3.960 0.000 0.000 0.190 125 G C -0.662 174.396 174.900 0.263 0.000 1.008 125 G CA -0.283 44.876 45.100 0.099 0.000 0.731 125 G HN 0.337 nan 8.290 nan 0.000 0.478 126 N N 0.559 119.368 118.700 0.182 0.000 2.525 126 N HA 0.608 5.348 4.740 0.000 0.000 0.271 126 N C -0.687 175.022 175.510 0.331 0.000 1.194 126 N CA 0.195 53.395 53.050 0.251 0.000 0.964 126 N CB 0.630 39.188 38.487 0.117 0.000 1.126 126 N HN 0.260 nan 8.380 nan 0.000 0.452 127 Y N -0.479 119.880 120.300 0.099 0.000 2.602 127 Y HA 0.681 5.231 4.550 0.000 0.000 0.330 127 Y C 0.133 176.077 175.900 0.074 0.000 1.114 127 Y CA -1.096 57.072 58.100 0.112 0.000 1.182 127 Y CB 1.619 40.135 38.460 0.093 0.000 1.305 127 Y HN 0.585 nan 8.280 nan 0.000 0.502 128 S N 1.088 116.904 115.700 0.194 0.000 2.570 128 S HA 0.746 5.216 4.470 0.000 0.000 0.286 128 S C -1.387 173.265 174.600 0.086 0.000 1.143 128 S CA -1.035 57.238 58.200 0.122 0.000 0.921 128 S CB 0.648 63.894 63.200 0.076 0.000 1.108 128 S HN 0.575 nan 8.310 nan 0.000 0.456 129 M N 0.954 120.607 119.600 0.088 0.000 2.265 129 M HA 0.647 5.127 4.480 0.000 0.000 0.262 129 M C -0.243 176.087 176.300 0.051 0.000 1.026 129 M CA -0.546 54.788 55.300 0.056 0.000 0.987 129 M CB 1.466 34.098 32.600 0.053 0.000 1.937 129 M HN 0.756 nan 8.290 nan 0.000 0.481 130 G N 1.636 110.456 108.800 0.033 0.000 2.364 130 G HA2 0.441 4.401 3.960 0.000 0.000 0.267 130 G HA3 0.441 4.401 3.960 0.000 0.000 0.267 130 G C 0.912 175.818 174.900 0.009 0.000 1.233 130 G CA -0.555 44.562 45.100 0.029 0.000 0.885 130 G HN 1.149 nan 8.290 nan 0.000 0.490 131 V N 1.161 121.078 119.914 0.004 0.000 3.140 131 V HA -0.155 3.965 4.120 0.000 0.000 0.269 131 V C 1.922 177.992 176.094 -0.041 0.000 1.149 131 V CA 1.439 63.717 62.300 -0.037 0.000 1.162 131 V CB -0.889 30.898 31.823 -0.059 0.000 0.756 131 V HN 0.928 nan 8.190 nan 0.000 0.523 132 R N -0.238 120.249 120.500 -0.021 0.000 3.943 132 R HA -0.207 4.133 4.340 0.000 0.000 0.459 132 R C 0.479 176.760 176.300 -0.032 0.000 0.939 132 R CA 1.898 57.986 56.100 -0.019 0.000 1.515 132 R CB -1.492 28.799 30.300 -0.015 0.000 2.164 132 R HN 0.961 nan 8.270 nan 0.000 0.516 133 E N 0.814 120.981 120.200 -0.055 0.000 2.552 133 E HA 0.012 4.362 4.350 0.000 0.000 0.297 133 E C -1.317 175.197 176.600 -0.144 0.000 1.038 133 E CA -0.301 56.054 56.400 -0.076 0.000 0.856 133 E CB 0.970 30.630 29.700 -0.067 0.000 1.222 133 E HN 0.155 nan 8.360 nan 0.000 0.422 134 Q N 5.022 124.728 119.800 -0.156 0.000 2.242 134 Q HA 0.033 4.373 4.340 0.000 0.000 0.284 134 Q C 1.118 176.852 176.000 -0.444 0.000 1.130 134 Q CA 0.186 55.796 55.803 -0.321 0.000 0.940 134 Q CB -0.145 28.496 28.738 -0.161 0.000 1.146 134 Q HN 0.598 nan 8.270 nan 0.000 0.388 135 I N 3.271 123.428 120.570 -0.688 0.000 3.434 135 I HA -0.163 4.007 4.170 0.000 0.000 0.308 135 I C 0.348 176.235 176.117 -0.384 0.000 1.269 135 I CA 0.163 61.171 61.300 -0.486 0.000 1.265 135 I CB -0.328 37.410 38.000 -0.437 0.000 1.005 135 I HN 0.701 nan 8.210 nan 0.000 0.554 136 I N -0.607 119.743 120.570 -0.366 0.000 5.852 136 I HA -0.342 3.828 4.170 0.000 0.000 0.156 136 I C 0.820 177.100 176.117 0.271 0.000 1.816 136 I CA 0.583 61.877 61.300 -0.011 0.000 2.055 136 I CB -3.325 34.714 38.000 0.065 0.000 3.396 136 I HN 0.590 nan 8.210 nan 0.000 0.179 137 F N 1.290 121.322 119.950 0.136 0.000 2.668 137 F HA 0.205 4.732 4.527 0.000 0.000 0.338 137 F C -1.066 174.892 175.800 0.263 0.000 1.194 137 F CA -1.795 56.303 58.000 0.164 0.000 1.385 137 F CB -1.097 37.942 39.000 0.064 0.000 1.088 137 F HN -0.106 nan 8.300 nan 0.000 0.624 138 P HA -0.208 nan 4.420 nan 0.000 0.050 138 P C -0.490 176.806 177.300 -0.006 0.000 0.568 138 P CA 1.093 64.384 63.100 0.319 0.000 1.049 138 P CB -0.207 31.589 31.700 0.160 0.000 1.751 139 E N 1.198 121.247 120.200 -0.251 0.000 2.281 139 E HA 0.348 4.698 4.350 0.000 0.000 0.257 139 E C 0.445 176.789 176.600 -0.426 0.000 0.971 139 E CA -1.354 54.916 56.400 -0.216 0.000 0.839 139 E CB 1.179 30.856 29.700 -0.038 0.000 1.238 139 E HN 0.109 nan 8.360 nan 0.000 0.412 140 I N 2.603 123.034 120.570 -0.231 0.000 2.574 140 I HA -0.071 4.099 4.170 0.000 0.000 0.291 140 I C -0.203 175.782 176.117 -0.220 0.000 1.131 140 I CA 0.534 61.714 61.300 -0.199 0.000 1.352 140 I CB -0.351 37.587 38.000 -0.103 0.000 1.431 140 I HN 0.305 nan 8.210 nan 0.000 0.543 141 D N 4.998 125.231 120.400 -0.279 0.000 3.508 141 D HA -0.227 4.413 4.640 0.000 0.000 0.232 141 D C 0.662 176.895 176.300 -0.112 0.000 1.131 141 D CA 0.636 54.549 54.000 -0.145 0.000 1.040 141 D CB -0.383 40.391 40.800 -0.043 0.000 0.879 141 D HN 0.557 nan 8.370 nan 0.000 0.407 142 Y N 0.661 120.977 120.300 0.027 0.000 2.271 142 Y HA -0.285 4.265 4.550 0.000 0.000 0.284 142 Y C 2.358 178.267 175.900 0.015 0.000 1.189 142 Y CA 1.873 59.990 58.100 0.028 0.000 1.229 142 Y CB -0.311 38.165 38.460 0.026 0.000 0.973 142 Y HN 0.432 nan 8.280 nan 0.000 0.537 143 D N 0.154 120.652 120.400 0.164 0.000 2.262 143 D HA -0.053 4.587 4.640 0.000 0.000 0.212 143 D C 0.453 176.782 176.300 0.049 0.000 0.964 143 D CA 0.467 54.522 54.000 0.092 0.000 0.875 143 D CB -0.374 40.475 40.800 0.081 0.000 0.996 143 D HN 0.286 nan 8.370 nan 0.000 0.497 144 K N 1.664 122.084 120.400 0.033 0.000 3.165 144 K HA 0.265 4.585 4.320 0.000 0.000 0.259 144 K C 0.072 176.670 176.600 -0.004 0.000 1.282 144 K CA -0.317 55.976 56.287 0.010 0.000 1.259 144 K CB 0.881 33.383 32.500 0.003 0.000 1.546 144 K HN 0.143 nan 8.250 nan 0.000 0.384 145 V N -3.315 116.602 119.914 0.005 0.000 3.166 145 V HA 0.422 4.542 4.120 0.000 0.000 0.317 145 V C -0.103 175.992 176.094 0.002 0.000 1.136 145 V CA -1.298 61.001 62.300 -0.002 0.000 1.035 145 V CB 1.627 33.454 31.823 0.007 0.000 1.110 145 V HN 0.112 nan 8.190 nan 0.000 0.450 146 D N 0.792 121.193 120.400 0.001 0.000 2.344 146 D HA 0.149 4.790 4.640 0.000 0.000 0.244 146 D C 0.410 176.711 176.300 0.002 0.000 1.134 146 D CA -0.451 53.549 54.000 0.000 0.000 0.930 146 D CB 0.843 41.642 40.800 -0.001 0.000 1.175 146 D HN 0.787 nan 8.370 nan 0.000 0.437 147 R N 3.106 123.605 120.500 -0.001 0.000 2.513 147 R HA 0.090 4.430 4.340 0.000 0.000 0.333 147 R C 0.596 176.893 176.300 -0.004 0.000 0.925 147 R CA 0.337 56.435 56.100 -0.003 0.000 1.072 147 R CB -1.194 29.103 30.300 -0.005 0.000 0.914 147 R HN 0.482 nan 8.270 nan 0.000 0.408 148 V N 2.931 122.842 119.914 -0.005 0.000 0.757 148 V HA -0.380 3.740 4.120 0.000 0.000 0.093 148 V C 0.446 176.536 176.094 -0.008 0.000 0.851 148 V CA 1.416 63.709 62.300 -0.011 0.000 3.053 148 V CB -0.487 31.326 31.823 -0.015 0.000 0.311 148 V HN 0.993 nan 8.190 nan 0.000 0.092 149 R N 0.307 120.799 120.500 -0.013 0.000 5.478 149 R HA 0.398 4.738 4.340 0.000 0.000 0.044 149 R C 0.840 177.136 176.300 -0.006 0.000 0.780 149 R CA 1.515 57.614 56.100 -0.002 0.000 1.597 149 R CB -0.826 29.483 30.300 0.016 0.000 1.136 149 R HN 3.049 nan 8.270 nan 0.000 0.421 150 G N 2.028 110.818 108.800 -0.017 0.000 2.764 150 G HA2 0.006 3.966 3.960 0.000 0.000 0.686 150 G HA3 0.006 3.966 3.960 0.000 0.000 0.686 150 G C -0.613 174.294 174.900 0.012 0.000 1.258 150 G CA 0.071 45.161 45.100 -0.016 0.000 0.846 150 G HN 0.730 nan 8.290 nan 0.000 0.596 151 L N -1.894 119.342 121.223 0.022 0.000 2.892 151 L HA 0.995 5.335 4.340 0.000 0.000 0.269 151 L C -1.314 175.584 176.870 0.046 0.000 1.058 151 L CA -1.273 53.593 54.840 0.044 0.000 0.923 151 L CB 1.692 43.802 42.059 0.084 0.000 1.518 151 L HN 0.441 nan 8.230 nan 0.000 0.402 152 D N 1.015 121.444 120.400 0.048 0.000 2.498 152 D HA 0.758 5.398 4.640 0.000 0.000 0.247 152 D C -0.908 175.430 176.300 0.064 0.000 1.070 152 D CA 0.189 54.218 54.000 0.050 0.000 0.842 152 D CB 2.643 43.464 40.800 0.034 0.000 1.361 152 D HN 0.636 nan 8.370 nan 0.000 0.484 153 I N 0.822 121.442 120.570 0.083 0.000 2.498 153 I HA 0.276 4.446 4.170 0.000 0.000 0.290 153 I C -0.274 175.902 176.117 0.098 0.000 1.032 153 I CA -0.616 60.745 61.300 0.102 0.000 1.073 153 I CB 2.213 40.315 38.000 0.170 0.000 1.251 153 I HN 0.013 nan 8.210 nan 0.000 0.426 154 T N 6.153 120.752 114.554 0.075 0.000 2.772 154 T HA 0.352 4.702 4.350 0.000 0.000 0.288 154 T C 1.136 175.881 174.700 0.075 0.000 0.994 154 T CA -0.349 61.799 62.100 0.079 0.000 0.951 154 T CB 1.515 70.411 68.868 0.048 0.000 0.933 154 T HN 0.294 nan 8.240 nan 0.000 0.447 155 I N 2.330 122.975 120.570 0.124 0.000 2.052 155 I HA -0.154 4.016 4.170 0.000 0.000 0.235 155 I C 1.147 177.273 176.117 0.014 0.000 1.046 155 I CA 1.468 62.818 61.300 0.082 0.000 1.308 155 I CB -0.721 37.369 38.000 0.149 0.000 1.031 155 I HN 0.818 nan 8.210 nan 0.000 0.395 156 T N 0.675 115.269 114.554 0.067 0.000 1.884 156 T HA -0.147 4.203 4.350 0.000 0.000 0.603 156 T C -0.134 174.560 174.700 -0.010 0.000 0.914 156 T CA 0.691 62.808 62.100 0.028 0.000 3.205 156 T CB -1.238 67.621 68.868 -0.015 0.000 1.886 156 T HN 0.618 nan 8.240 nan 0.000 0.439 157 T N 1.292 115.865 114.554 0.032 0.000 2.908 157 T HA 0.666 5.016 4.350 0.000 0.000 0.290 157 T C 1.375 176.081 174.700 0.011 0.000 1.034 157 T CA 0.011 62.115 62.100 0.006 0.000 1.010 157 T CB 1.494 70.382 68.868 0.034 0.000 1.068 157 T HN 0.766 nan 8.240 nan 0.000 0.481 158 T N 1.353 115.903 114.554 -0.007 0.000 3.496 158 T HA 0.368 4.718 4.350 0.000 0.000 0.253 158 T C 0.706 175.396 174.700 -0.017 0.000 1.134 158 T CA -0.086 62.007 62.100 -0.012 0.000 0.993 158 T CB -0.852 68.008 68.868 -0.013 0.000 1.018 158 T HN 0.757 nan 8.240 nan 0.000 0.571 159 A N 1.830 124.651 122.820 0.002 0.000 2.450 159 A HA 0.420 4.740 4.320 0.000 0.000 0.255 159 A C 1.292 178.864 177.584 -0.019 0.000 1.096 159 A CA -0.690 51.340 52.037 -0.011 0.000 0.778 159 A CB 0.360 19.379 19.000 0.032 0.000 1.031 159 A HN 0.720 nan 8.150 nan 0.000 0.494 160 K N 1.177 121.550 120.400 -0.045 0.000 2.486 160 K HA 0.085 4.405 4.320 0.000 0.000 0.194 160 K C 0.227 176.808 176.600 -0.032 0.000 1.033 160 K CA 0.928 57.194 56.287 -0.036 0.000 1.004 160 K CB -0.119 32.358 32.500 -0.038 0.000 0.798 160 K HN 0.664 nan 8.250 nan 0.000 0.495 161 S N 0.150 115.828 115.700 -0.036 0.000 2.537 161 S HA 0.091 4.561 4.470 0.000 0.000 0.271 161 S C 0.033 174.610 174.600 -0.039 0.000 1.148 161 S CA -0.662 57.510 58.200 -0.046 0.000 0.868 161 S CB 1.483 64.659 63.200 -0.040 0.000 1.115 161 S HN 0.206 nan 8.310 nan 0.000 0.461 162 D N 1.600 121.931 120.400 -0.115 0.000 2.158 162 D HA -0.278 4.362 4.640 0.000 0.000 0.197 162 D C 1.257 177.535 176.300 -0.036 0.000 0.995 162 D CA 1.704 55.594 54.000 -0.182 0.000 0.846 162 D CB -0.431 39.960 40.800 -0.682 0.000 0.941 162 D HN 0.826 nan 8.370 nan 0.000 0.456 163 E N 1.246 121.414 120.200 -0.053 0.000 2.033 163 E HA -0.266 4.084 4.350 0.000 0.000 0.199 163 E C 2.017 178.715 176.600 0.163 0.000 1.011 163 E CA 1.559 58.002 56.400 0.072 0.000 0.815 163 E CB -0.041 29.716 29.700 0.094 0.000 0.755 163 E HN 0.406 nan 8.360 nan 0.000 0.451 164 E N -0.551 119.674 120.200 0.042 0.000 2.209 164 E HA -0.163 4.187 4.350 0.000 0.000 0.196 164 E C 2.018 178.645 176.600 0.044 0.000 0.993 164 E CA 0.670 56.987 56.400 -0.137 0.000 0.819 164 E CB -0.254 29.215 29.700 -0.386 0.000 0.745 164 E HN 0.475 nan 8.360 nan 0.000 0.477 165 G N 1.230 110.122 108.800 0.154 0.000 2.448 165 G HA2 -0.272 3.688 3.960 0.000 0.000 0.219 165 G HA3 -0.272 3.688 3.960 0.000 0.000 0.219 165 G C 1.564 176.524 174.900 0.099 0.000 1.127 165 G CA 0.481 45.736 45.100 0.259 0.000 0.766 165 G HN 0.113 nan 8.290 nan 0.000 0.552 166 R N 0.607 121.249 120.500 0.237 0.000 2.066 166 R HA 0.176 4.516 4.340 0.000 0.000 0.232 166 R C 3.027 179.285 176.300 -0.069 0.000 1.131 166 R CA 1.191 57.342 56.100 0.084 0.000 0.955 166 R CB -0.456 29.937 30.300 0.154 0.000 0.851 166 R HN 0.298 nan 8.270 nan 0.000 0.432 167 A N 1.652 124.527 122.820 0.092 0.000 1.865 167 A HA -0.117 4.203 4.320 0.000 0.000 0.217 167 A C 1.213 178.786 177.584 -0.018 0.000 1.191 167 A CA 0.833 52.935 52.037 0.109 0.000 0.623 167 A CB -0.738 18.525 19.000 0.438 0.000 0.826 167 A HN 0.185 nan 8.150 nan 0.000 0.444 168 L N -0.449 120.772 121.223 -0.004 0.000 2.444 168 L HA 0.130 4.470 4.340 0.000 0.000 0.251 168 L C 1.381 178.182 176.870 -0.116 0.000 1.247 168 L CA 1.305 56.107 54.840 -0.063 0.000 0.825 168 L CB 0.508 42.603 42.059 0.059 0.000 1.129 168 L HN 0.716 nan 8.230 nan 0.000 0.527 169 L N 0.144 121.418 121.223 0.086 0.000 3.519 169 L HA -0.408 3.932 4.340 0.000 0.000 0.056 169 L C 1.849 178.979 176.870 0.433 0.000 4.396 169 L CA 1.607 56.737 54.840 0.483 0.000 0.548 169 L CB -2.049 39.861 42.059 -0.247 0.000 3.530 169 L HN 0.729 nan 8.230 nan 0.000 0.816 170 A N -0.231 122.634 122.820 0.074 0.000 2.070 170 A HA 0.138 4.458 4.320 0.000 0.000 0.220 170 A C 2.286 179.868 177.584 -0.004 0.000 1.159 170 A CA 2.531 54.589 52.037 0.036 0.000 0.656 170 A CB -0.648 18.123 19.000 -0.382 0.000 0.800 170 A HN 0.773 nan 8.150 nan 0.000 0.453 171 A N -1.036 121.642 122.820 -0.238 0.000 2.076 171 A HA 0.206 4.526 4.320 0.000 0.000 0.220 171 A C 0.827 178.328 177.584 -0.138 0.000 1.160 171 A CA 0.875 52.734 52.037 -0.297 0.000 0.653 171 A CB -0.489 18.196 19.000 -0.524 0.000 0.801 171 A HN 0.428 nan 8.150 nan 0.000 0.455 172 F N -0.554 119.638 119.950 0.403 0.000 2.544 172 F HA 0.304 4.831 4.527 0.000 0.000 0.378 172 F C 0.874 176.789 175.800 0.193 0.000 1.112 172 F CA -1.353 56.820 58.000 0.289 0.000 1.115 172 F CB 0.097 39.259 39.000 0.270 0.000 1.436 172 F HN 0.070 nan 8.300 nan 0.000 0.496 173 D N 0.125 120.660 120.400 0.225 0.000 2.396 173 D HA -0.077 4.563 4.640 0.000 0.000 0.255 173 D C -0.101 176.300 176.300 0.169 0.000 1.224 173 D CA 0.313 54.385 54.000 0.120 0.000 0.894 173 D CB -1.008 39.769 40.800 -0.038 0.000 0.939 173 D HN 0.166 nan 8.370 nan 0.000 0.506 174 F N 2.925 123.022 119.950 0.245 0.000 2.557 174 F HA 0.003 4.530 4.527 0.000 0.000 0.384 174 F C -0.691 175.330 175.800 0.368 0.000 1.057 174 F CA -1.680 56.505 58.000 0.308 0.000 1.169 174 F CB 0.839 40.182 39.000 0.573 0.000 1.070 174 F HN -0.088 nan 8.300 nan 0.000 0.554 175 P HA -0.246 nan 4.420 nan 0.000 0.205 175 P C 0.345 178.019 177.300 0.624 0.000 1.164 175 P CA 1.331 64.707 63.100 0.461 0.000 0.938 175 P CB 0.115 32.086 31.700 0.452 0.000 0.777 176 F N -2.699 117.531 119.950 0.468 0.000 2.183 176 F HA -0.216 4.311 4.527 0.000 0.000 0.318 176 F C 1.042 176.983 175.800 0.234 0.000 0.131 176 F CA 0.981 59.174 58.000 0.321 0.000 0.912 176 F CB -1.174 37.959 39.000 0.223 0.000 4.135 176 F HN 0.295 nan 8.300 nan 0.000 0.137 177 R N 0.954 121.713 120.500 0.432 0.000 2.709 177 R HA 0.500 4.840 4.340 0.000 0.000 0.270 177 R C -1.673 174.733 176.300 0.176 0.000 1.038 177 R CA -0.912 55.319 56.100 0.219 0.000 0.872 177 R CB 1.603 31.992 30.300 0.149 0.000 1.259 177 R HN 0.611 nan 8.270 nan 0.000 0.473 178 K N 0.000 120.462 120.400 0.103 0.000 2.780 178 K HA 0.000 4.320 4.320 0.000 0.000 0.191 178 K CA 0.000 56.333 56.287 0.077 0.000 0.838 178 K CB 0.000 32.532 32.500 0.053 0.000 1.064 178 K HN 0.000 nan 8.250 nan 0.000 0.543