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 3l21_1_A DATA FIRST_RESID 4 DATA SEQUENCE VGFDVAARLG TLLTAMVTPF SGDGSLDTAT AARLANHLVD QGCDGLVVSG DATA SEQUENCE TTGESPTTTD GEKIELLRAV LEAVGDRARV IAGAGTYDTA HSIRLAKACA DATA SEQUENCE AEGAHGLLVV TPYYSKPPQR GLQAHFTAVA DATELPMLLY DIPGRSAVPI DATA SEQUENCE EPDTIRALAS HPNIVGVXDA KADLHSGAQI MADTGLAYYS GDDALNLPWL DATA SEQUENCE RMGATGFISV IAHLAAGQLR ELLSAFGSGD IATARKINIA VAPLXNAMSR DATA SEQUENCE LGGVTLSKAG LRLQGIDVGD PRLPQVAATP EQIDALAADM RAASVLR 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.110 176.094 0.026 0.000 1.182 4 V CA 0.000 62.309 62.300 0.015 0.000 1.235 4 V CB 0.000 31.831 31.823 0.013 0.000 1.184 5 G N 3.184 112.014 108.800 0.050 0.000 2.690 5 G HA2 0.047 4.007 3.960 0.000 0.000 0.686 5 G HA3 0.047 4.007 3.960 0.000 0.000 0.686 5 G C -1.030 173.942 174.900 0.120 0.000 1.277 5 G CA -0.225 44.925 45.100 0.085 0.000 0.799 5 G HN 1.673 nan 8.290 nan 0.000 0.613 6 F N 1.694 121.647 119.950 0.005 0.000 2.438 6 F HA 0.476 5.003 4.527 0.000 0.000 0.360 6 F C 0.604 176.408 175.800 0.006 0.000 1.118 6 F CA -0.540 57.464 58.000 0.006 0.000 1.164 6 F CB 1.097 40.103 39.000 0.011 0.000 1.131 6 F HN 0.439 nan 8.300 nan 0.000 0.527 7 D N 6.169 126.313 120.400 -0.427 0.000 2.453 7 D HA 0.069 4.709 4.640 0.000 0.000 0.223 7 D C 1.053 177.095 176.300 -0.430 0.000 1.183 7 D CA 0.089 53.898 54.000 -0.318 0.000 0.933 7 D CB 0.741 41.400 40.800 -0.235 0.000 1.038 7 D HN 0.416 nan 8.370 nan 0.000 0.513 8 V N 3.969 123.756 119.914 -0.212 0.000 2.392 8 V HA -0.268 3.852 4.120 0.000 0.000 0.249 8 V C 2.479 178.556 176.094 -0.029 0.000 1.059 8 V CA 2.075 64.340 62.300 -0.058 0.000 1.051 8 V CB -0.692 31.223 31.823 0.152 0.000 0.658 8 V HN 0.659 nan 8.190 nan 0.000 0.455 9 A N -0.032 122.754 122.820 -0.057 0.000 1.883 9 A HA -0.183 4.137 4.320 0.000 0.000 0.217 9 A C 2.397 179.944 177.584 -0.061 0.000 1.186 9 A CA 2.410 54.421 52.037 -0.044 0.000 0.624 9 A CB -0.752 18.202 19.000 -0.077 0.000 0.822 9 A HN 0.591 nan 8.150 nan 0.000 0.444 10 A N -1.018 121.730 122.820 -0.120 0.000 1.898 10 A HA -0.036 4.284 4.320 0.000 0.000 0.214 10 A C 2.189 179.677 177.584 -0.160 0.000 1.183 10 A CA 1.185 53.141 52.037 -0.135 0.000 0.622 10 A CB -0.286 18.622 19.000 -0.152 0.000 0.824 10 A HN 0.383 nan 8.150 nan 0.000 0.444 11 R N -0.455 119.905 120.500 -0.234 0.000 2.127 11 R HA 0.195 4.535 4.340 0.000 0.000 0.217 11 R C 1.697 177.951 176.300 -0.076 0.000 1.074 11 R CA 0.842 56.809 56.100 -0.222 0.000 0.991 11 R CB -0.604 29.406 30.300 -0.484 0.000 0.895 11 R HN 0.534 nan 8.270 nan 0.000 0.450 12 L N -1.292 119.916 121.223 -0.025 0.000 2.500 12 L HA 0.293 4.633 4.340 0.000 0.000 0.219 12 L C 0.830 177.693 176.870 -0.011 0.000 1.057 12 L CA 0.460 55.305 54.840 0.008 0.000 0.854 12 L CB 0.224 42.306 42.059 0.038 0.000 1.078 12 L HN 0.320 nan 8.230 nan 0.000 0.480 13 G N -0.081 108.744 108.800 0.041 0.000 2.354 13 G HA2 -0.067 3.893 3.960 0.000 0.000 0.582 13 G HA3 -0.067 3.893 3.960 0.000 0.000 0.582 13 G C 0.099 175.080 174.900 0.136 0.000 1.316 13 G CA -0.038 45.082 45.100 0.034 0.000 0.995 13 G HN 0.027 nan 8.290 nan 0.000 0.573 14 T N -3.008 111.581 114.554 0.058 0.000 3.057 14 T HA 0.504 4.854 4.350 0.000 0.000 0.254 14 T C 0.468 175.136 174.700 -0.053 0.000 0.965 14 T CA 0.993 63.096 62.100 0.004 0.000 0.978 14 T CB 0.342 69.150 68.868 -0.101 0.000 1.169 14 T HN 1.446 nan 8.240 nan 0.000 0.489 15 L N 2.463 123.659 121.223 -0.044 0.000 2.318 15 L HA 0.736 5.076 4.340 0.000 0.000 0.277 15 L C -1.826 175.044 176.870 -0.000 0.000 1.008 15 L CA -1.257 53.572 54.840 -0.018 0.000 0.846 15 L CB 0.836 42.878 42.059 -0.028 0.000 1.220 15 L HN 0.188 nan 8.230 nan 0.000 0.423 16 L N 3.601 124.833 121.223 0.015 0.000 2.362 16 L HA 0.691 5.031 4.340 0.000 0.000 0.271 16 L C 0.315 177.153 176.870 -0.054 0.000 1.002 16 L CA -0.329 54.484 54.840 -0.045 0.000 0.818 16 L CB 2.167 44.164 42.059 -0.103 0.000 1.298 16 L HN 0.427 nan 8.230 nan 0.000 0.420 17 T N 1.094 115.583 114.554 -0.108 0.000 2.837 17 T HA 0.565 4.915 4.350 0.000 0.000 0.285 17 T C 0.274 174.881 174.700 -0.154 0.000 0.984 17 T CA -0.497 61.493 62.100 -0.183 0.000 1.049 17 T CB 1.464 70.125 68.868 -0.344 0.000 0.947 17 T HN 0.685 nan 8.240 nan 0.000 0.472 18 A N 4.747 127.497 122.820 -0.117 0.000 2.915 18 A HA 0.336 4.656 4.320 0.000 0.000 0.292 18 A C 0.544 178.146 177.584 0.030 0.000 1.632 18 A CA -0.360 51.647 52.037 -0.051 0.000 1.337 18 A CB -0.694 18.291 19.000 -0.025 0.000 1.111 18 A HN 0.905 nan 8.150 nan 0.000 0.569 19 M N 3.166 122.762 119.600 -0.008 0.000 2.248 19 M HA 0.161 4.641 4.480 0.000 0.000 0.345 19 M C 0.515 176.920 176.300 0.175 0.000 1.243 19 M CA -0.000 55.364 55.300 0.108 0.000 1.090 19 M CB 0.505 33.118 32.600 0.022 0.000 1.683 19 M HN 0.607 nan 8.290 nan 0.000 0.450 20 V N 2.710 122.795 119.914 0.286 0.000 2.999 20 V HA 0.180 4.300 4.120 0.000 0.000 0.307 20 V C 0.151 176.192 176.094 -0.089 0.000 1.084 20 V CA -0.383 61.919 62.300 0.004 0.000 1.155 20 V CB 0.449 32.177 31.823 -0.159 0.000 0.975 20 V HN 0.838 nan 8.190 nan 0.000 0.490 21 T N 5.924 120.347 114.554 -0.217 0.000 2.738 21 T HA 0.419 4.769 4.350 0.000 0.000 0.298 21 T C -2.469 171.782 174.700 -0.748 0.000 0.962 21 T CA -0.732 61.136 62.100 -0.387 0.000 0.972 21 T CB 0.982 69.645 68.868 -0.341 0.000 0.928 21 T HN 0.711 nan 8.240 nan 0.000 0.474 22 P HA 0.310 nan 4.420 nan 0.000 0.271 22 P C -0.834 176.119 177.300 -0.577 0.000 1.216 22 P CA -0.198 62.632 63.100 -0.451 0.000 0.771 22 P CB 0.324 31.907 31.700 -0.196 0.000 0.864 23 F N 0.115 120.060 119.950 -0.008 0.000 2.522 23 F HA 0.397 4.924 4.527 0.000 0.000 0.324 23 F C 1.108 176.903 175.800 -0.009 0.000 1.077 23 F CA -0.742 57.253 58.000 -0.008 0.000 0.944 23 F CB 1.359 40.353 39.000 -0.010 0.000 1.175 23 F HN 0.150 nan 8.300 nan 0.000 0.468 24 S N 0.614 116.429 115.700 0.192 0.000 2.641 24 S HA 0.184 4.654 4.470 0.000 0.000 0.261 24 S C 1.461 176.114 174.600 0.088 0.000 1.257 24 S CA -0.080 58.180 58.200 0.100 0.000 0.983 24 S CB 0.945 64.188 63.200 0.072 0.000 0.990 24 S HN 0.939 nan 8.310 nan 0.000 0.572 25 G N 1.357 110.188 108.800 0.050 0.000 2.469 25 G HA2 -0.276 3.684 3.960 0.000 0.000 0.220 25 G HA3 -0.276 3.684 3.960 0.000 0.000 0.220 25 G C 0.858 175.773 174.900 0.026 0.000 1.136 25 G CA 1.336 46.457 45.100 0.034 0.000 0.759 25 G HN 0.845 nan 8.290 nan 0.000 0.562 26 D N -0.874 119.539 120.400 0.023 0.000 2.349 26 D HA 0.238 4.878 4.640 0.000 0.000 0.224 26 D C 1.734 178.026 176.300 -0.013 0.000 1.029 26 D CA 0.930 54.933 54.000 0.004 0.000 0.879 26 D CB -0.419 40.383 40.800 0.003 0.000 0.906 26 D HN 0.600 nan 8.370 nan 0.000 0.528 27 G N 0.009 108.811 108.800 0.004 0.000 2.194 27 G HA2 -0.268 3.692 3.960 0.000 0.000 0.236 27 G HA3 -0.268 3.692 3.960 0.000 0.000 0.236 27 G C 0.434 175.286 174.900 -0.080 0.000 0.987 27 G CA 0.294 45.350 45.100 -0.074 0.000 0.635 27 G HN 0.818 nan 8.290 nan 0.000 0.520 28 S N 0.243 115.959 115.700 0.027 0.000 2.593 28 S HA 0.652 5.122 4.470 0.000 0.000 0.269 28 S C 0.476 175.214 174.600 0.230 0.000 1.334 28 S CA -0.089 58.154 58.200 0.072 0.000 1.015 28 S CB 1.958 65.186 63.200 0.047 0.000 0.912 28 S HN 1.569 nan 8.310 nan 0.000 0.541 29 L N 1.407 122.775 121.223 0.243 0.000 2.490 29 L HA 0.336 4.676 4.340 0.000 0.000 0.274 29 L C -0.220 176.725 176.870 0.126 0.000 1.201 29 L CA 0.571 55.569 54.840 0.262 0.000 0.869 29 L CB 0.256 42.423 42.059 0.180 0.000 1.123 29 L HN 0.822 nan 8.230 nan 0.000 0.484 30 D N 2.500 122.939 120.400 0.066 0.000 2.458 30 D HA 0.157 4.797 4.640 0.000 0.000 0.258 30 D C 1.035 177.331 176.300 -0.006 0.000 1.134 30 D CA 0.226 54.241 54.000 0.025 0.000 0.915 30 D CB 0.875 41.684 40.800 0.016 0.000 1.028 30 D HN 0.751 nan 8.370 nan 0.000 0.508 31 T N -0.030 114.528 114.554 0.006 0.000 2.915 31 T HA -0.051 4.299 4.350 0.000 0.000 0.269 31 T C 1.893 176.590 174.700 -0.005 0.000 1.071 31 T CA 0.832 62.931 62.100 -0.002 0.000 1.132 31 T CB -0.017 68.855 68.868 0.006 0.000 0.878 31 T HN 0.227 nan 8.240 nan 0.000 0.479 32 A N 2.009 124.829 122.820 -0.001 0.000 1.877 32 A HA -0.053 4.267 4.320 0.000 0.000 0.216 32 A C 2.638 180.218 177.584 -0.007 0.000 1.186 32 A CA 2.103 54.139 52.037 -0.001 0.000 0.620 32 A CB -1.481 17.520 19.000 0.001 0.000 0.822 32 A HN 0.525 nan 8.150 nan 0.000 0.443 33 T N 0.329 114.874 114.554 -0.014 0.000 2.821 33 T HA 0.028 4.378 4.350 0.000 0.000 0.267 33 T C 2.210 176.894 174.700 -0.026 0.000 1.046 33 T CA 1.415 63.501 62.100 -0.023 0.000 1.139 33 T CB -0.464 68.384 68.868 -0.034 0.000 0.871 33 T HN 0.596 nan 8.240 nan 0.000 0.454 34 A N 1.663 124.463 122.820 -0.034 0.000 1.908 34 A HA 0.039 4.359 4.320 0.000 0.000 0.218 34 A C 2.657 180.235 177.584 -0.010 0.000 1.181 34 A CA 2.008 54.026 52.037 -0.033 0.000 0.627 34 A CB -1.184 17.791 19.000 -0.041 0.000 0.818 34 A HN 0.519 nan 8.150 nan 0.000 0.445 35 A N -0.304 122.512 122.820 -0.005 0.000 1.877 35 A HA -0.186 4.134 4.320 0.000 0.000 0.216 35 A C 2.276 179.868 177.584 0.014 0.000 1.186 35 A CA 1.852 53.892 52.037 0.004 0.000 0.620 35 A CB -0.557 18.445 19.000 0.004 0.000 0.822 35 A HN 0.596 nan 8.150 nan 0.000 0.443 36 R N -0.711 119.796 120.500 0.011 0.000 2.091 36 R HA -0.160 4.181 4.340 0.000 0.000 0.238 36 R C 2.058 178.386 176.300 0.046 0.000 1.136 36 R CA 1.869 57.981 56.100 0.020 0.000 0.959 36 R CB -0.480 29.822 30.300 0.002 0.000 0.856 36 R HN 0.420 nan 8.270 nan 0.000 0.437 37 L N 0.987 122.232 121.223 0.036 0.000 1.994 37 L HA -0.066 4.274 4.340 0.000 0.000 0.208 37 L C 2.408 179.339 176.870 0.101 0.000 1.071 37 L CA 2.239 57.124 54.840 0.075 0.000 0.745 37 L CB -0.931 41.158 42.059 0.050 0.000 0.892 37 L HN 0.282 nan 8.230 nan 0.000 0.431 38 A N -0.325 122.525 122.820 0.050 0.000 1.892 38 A HA -0.286 4.034 4.320 0.000 0.000 0.218 38 A C 2.156 179.760 177.584 0.033 0.000 1.188 38 A CA 2.148 54.202 52.037 0.029 0.000 0.631 38 A CB -0.945 18.062 19.000 0.012 0.000 0.822 38 A HN 0.640 nan 8.150 nan 0.000 0.447 39 N N -1.218 117.510 118.700 0.046 0.000 2.166 39 N HA -0.173 4.567 4.740 0.000 0.000 0.186 39 N C 1.637 177.180 175.510 0.055 0.000 1.019 39 N CA 1.754 54.829 53.050 0.041 0.000 0.856 39 N CB -0.552 37.961 38.487 0.043 0.000 0.993 39 N HN 0.847 nan 8.380 nan 0.000 0.426 40 H N 0.699 119.768 119.070 -0.002 0.000 2.326 40 H HA 0.111 4.667 4.556 0.000 0.000 0.301 40 H C 2.112 177.438 175.328 -0.002 0.000 1.081 40 H CA 1.289 57.338 56.048 0.001 0.000 1.334 40 H CB -0.298 29.468 29.762 0.007 0.000 1.385 40 H HN 0.063 nan 8.280 nan 0.000 0.504 41 L N -0.430 120.743 121.223 -0.083 0.000 2.056 41 L HA -0.136 4.204 4.340 0.000 0.000 0.207 41 L C 2.559 179.349 176.870 -0.133 0.000 1.078 41 L CA 1.045 55.797 54.840 -0.146 0.000 0.749 41 L CB -0.439 41.585 42.059 -0.058 0.000 0.901 41 L HN 0.213 nan 8.230 nan 0.000 0.433 42 V N -0.214 119.653 119.914 -0.079 0.000 2.295 42 V HA -0.288 3.832 4.120 0.000 0.000 0.246 42 V C 2.109 178.159 176.094 -0.074 0.000 1.049 42 V CA 1.932 64.195 62.300 -0.062 0.000 1.024 42 V CB -0.561 31.242 31.823 -0.033 0.000 0.648 42 V HN 0.410 nan 8.190 nan 0.000 0.447 43 D N -0.427 119.925 120.400 -0.080 0.000 2.182 43 D HA -0.159 4.481 4.640 0.000 0.000 0.201 43 D C 2.270 178.506 176.300 -0.106 0.000 0.986 43 D CA 0.982 54.936 54.000 -0.076 0.000 0.847 43 D CB -0.217 40.551 40.800 -0.052 0.000 0.942 43 D HN 0.374 nan 8.370 nan 0.000 0.467 44 Q N -1.000 118.689 119.800 -0.184 0.000 2.435 44 Q HA 0.124 4.464 4.340 0.000 0.000 0.207 44 Q C 1.399 177.340 176.000 -0.098 0.000 0.956 44 Q CA 0.968 56.668 55.803 -0.172 0.000 0.917 44 Q CB 0.912 29.480 28.738 -0.283 0.000 0.997 44 Q HN 0.428 nan 8.270 nan 0.000 0.497 45 G N -0.703 108.047 108.800 -0.084 0.000 2.425 45 G HA2 -0.179 3.781 3.960 0.000 0.000 0.177 45 G HA3 -0.179 3.781 3.960 0.000 0.000 0.177 45 G C 0.149 175.021 174.900 -0.048 0.000 0.999 45 G CA -0.269 44.800 45.100 -0.053 0.000 0.723 45 G HN 0.267 nan 8.290 nan 0.000 0.491 46 C N 2.776 122.041 119.300 -0.058 0.000 2.653 46 C HA 0.463 4.923 4.460 0.000 0.000 0.421 46 C C 1.357 176.320 174.990 -0.045 0.000 1.334 46 C CA 0.679 59.667 59.018 -0.049 0.000 1.885 46 C CB 0.715 28.418 27.740 -0.061 0.000 2.645 46 C HN 0.601 nan 8.230 nan 0.000 0.601 47 D N 0.623 120.999 120.400 -0.040 0.000 2.398 47 D HA 0.292 4.932 4.640 0.000 0.000 0.210 47 D C 0.507 176.786 176.300 -0.036 0.000 1.094 47 D CA 0.103 54.080 54.000 -0.039 0.000 0.839 47 D CB 0.253 41.028 40.800 -0.042 0.000 0.963 47 D HN 0.704 nan 8.370 nan 0.000 0.506 48 G N -0.467 108.311 108.800 -0.036 0.000 2.677 48 G HA2 0.607 4.567 3.960 0.000 0.000 0.291 48 G HA3 0.607 4.567 3.960 0.000 0.000 0.291 48 G C -1.895 172.976 174.900 -0.048 0.000 1.435 48 G CA -0.902 44.177 45.100 -0.035 0.000 0.826 48 G HN 0.095 nan 8.290 nan 0.000 0.491 49 L N 0.010 121.206 121.223 -0.046 0.000 2.409 49 L HA 0.591 4.931 4.340 0.000 0.000 0.262 49 L C -0.605 176.220 176.870 -0.074 0.000 0.992 49 L CA -1.201 53.601 54.840 -0.064 0.000 0.817 49 L CB 2.575 44.607 42.059 -0.046 0.000 1.350 49 L HN 0.311 nan 8.230 nan 0.000 0.411 50 V N 2.901 122.760 119.914 -0.092 0.000 2.370 50 V HA 0.336 4.456 4.120 0.000 0.000 0.279 50 V C 0.014 176.074 176.094 -0.057 0.000 1.029 50 V CA -0.675 61.570 62.300 -0.091 0.000 0.870 50 V CB 1.787 33.533 31.823 -0.128 0.000 0.984 50 V HN 0.483 nan 8.190 nan 0.000 0.451 51 V N 2.344 122.232 119.914 -0.045 0.000 2.539 51 V HA 0.629 4.749 4.120 0.000 0.000 0.292 51 V C 0.596 176.682 176.094 -0.013 0.000 1.045 51 V CA -0.329 61.955 62.300 -0.027 0.000 0.945 51 V CB 1.127 32.933 31.823 -0.028 0.000 0.993 51 V HN 0.980 nan 8.190 nan 0.000 0.464 52 S N 1.897 117.597 115.700 0.001 0.000 3.581 52 S HA -0.139 4.331 4.470 0.000 0.000 0.354 52 S C 0.886 175.505 174.600 0.030 0.000 1.059 52 S CA 0.741 58.953 58.200 0.021 0.000 1.060 52 S CB -1.737 61.477 63.200 0.025 0.000 0.908 52 S HN 1.835 nan 8.310 nan 0.000 0.475 53 G N 1.182 109.996 108.800 0.024 0.000 2.489 53 G HA2 0.396 4.356 3.960 0.000 0.000 0.271 53 G HA3 0.396 4.356 3.960 0.000 0.000 0.271 53 G C 1.000 175.947 174.900 0.077 0.000 1.427 53 G CA 0.297 45.427 45.100 0.050 0.000 1.057 53 G HN 0.410 nan 8.290 nan 0.000 0.532 54 T N 0.074 114.704 114.554 0.127 0.000 2.684 54 T HA -0.146 4.204 4.350 0.000 0.000 0.267 54 T C 2.503 177.237 174.700 0.056 0.000 1.036 54 T CA 2.036 64.189 62.100 0.090 0.000 1.148 54 T CB -0.524 68.424 68.868 0.135 0.000 0.863 54 T HN 0.423 nan 8.240 nan 0.000 0.436 55 T N 1.040 115.634 114.554 0.067 0.000 3.035 55 T HA 0.076 4.426 4.350 0.000 0.000 0.268 55 T C 2.021 176.746 174.700 0.042 0.000 1.109 55 T CA 0.911 63.045 62.100 0.057 0.000 1.119 55 T CB -0.402 68.526 68.868 0.101 0.000 0.900 55 T HN 0.524 nan 8.240 nan 0.000 0.503 56 G N 0.851 109.677 108.800 0.043 0.000 3.026 56 G HA2 0.125 4.085 3.960 0.000 0.000 0.208 56 G HA3 0.125 4.085 3.960 0.000 0.000 0.208 56 G C 0.122 175.048 174.900 0.043 0.000 1.169 56 G CA -0.301 44.812 45.100 0.023 0.000 0.788 56 G HN 0.568 nan 8.290 nan 0.000 0.533 57 E N -0.157 120.077 120.200 0.057 0.000 2.389 57 E HA -0.269 4.081 4.350 0.000 0.000 0.243 57 E C 1.795 178.446 176.600 0.084 0.000 1.154 57 E CA 0.230 56.682 56.400 0.086 0.000 0.723 57 E CB -1.592 28.219 29.700 0.184 0.000 1.261 57 E HN 0.639 nan 8.360 nan 0.000 0.390 58 S N -1.249 114.480 115.700 0.049 0.000 2.402 58 S HA -0.137 4.333 4.470 0.000 0.000 0.233 58 S C -0.717 173.898 174.600 0.025 0.000 1.030 58 S CA 1.136 59.364 58.200 0.046 0.000 1.003 58 S CB -0.641 62.585 63.200 0.043 0.000 0.813 58 S HN 0.207 nan 8.310 nan 0.000 0.477 59 P HA 0.006 nan 4.420 nan 0.000 0.220 59 P C 1.370 178.658 177.300 -0.019 0.000 1.148 59 P CA 1.566 64.631 63.100 -0.059 0.000 0.803 59 P CB -0.362 31.256 31.700 -0.136 0.000 0.782 60 T N -5.475 109.080 114.554 0.002 0.000 3.092 60 T HA 0.152 4.502 4.350 0.000 0.000 0.258 60 T C 0.564 175.263 174.700 -0.003 0.000 1.031 60 T CA -0.190 61.901 62.100 -0.015 0.000 0.925 60 T CB -0.898 67.942 68.868 -0.047 0.000 1.036 60 T HN 0.085 nan 8.240 nan 0.000 0.544 61 T N 0.508 115.096 114.554 0.057 0.000 2.940 61 T HA 0.629 4.979 4.350 0.000 0.000 0.288 61 T C 0.212 174.954 174.700 0.071 0.000 1.033 61 T CA -0.582 61.566 62.100 0.081 0.000 1.033 61 T CB 1.612 70.572 68.868 0.153 0.000 1.079 61 T HN 0.309 nan 8.240 nan 0.000 0.496 62 T N -0.629 113.964 114.554 0.065 0.000 2.874 62 T HA 0.288 4.638 4.350 0.000 0.000 0.281 62 T C 0.572 175.325 174.700 0.087 0.000 0.994 62 T CA -0.500 61.641 62.100 0.068 0.000 1.015 62 T CB 0.490 69.385 68.868 0.044 0.000 1.028 62 T HN 0.491 nan 8.240 nan 0.000 0.523 63 D N 1.507 121.972 120.400 0.108 0.000 2.133 63 D HA -0.020 4.620 4.640 0.000 0.000 0.195 63 D C 2.316 178.659 176.300 0.070 0.000 0.997 63 D CA 1.913 55.978 54.000 0.109 0.000 0.840 63 D CB -0.887 39.999 40.800 0.144 0.000 0.947 63 D HN 0.812 nan 8.370 nan 0.000 0.452 64 G N 0.359 109.194 108.800 0.059 0.000 2.440 64 G HA2 -0.284 3.676 3.960 0.000 0.000 0.218 64 G HA3 -0.284 3.676 3.960 0.000 0.000 0.218 64 G C 1.547 176.474 174.900 0.046 0.000 1.154 64 G CA 0.731 45.858 45.100 0.044 0.000 0.767 64 G HN 0.299 nan 8.290 nan 0.000 0.552 65 E N 0.184 120.418 120.200 0.057 0.000 2.072 65 E HA -0.048 4.302 4.350 0.000 0.000 0.191 65 E C 2.555 179.192 176.600 0.062 0.000 0.985 65 E CA 0.787 57.229 56.400 0.070 0.000 0.801 65 E CB -0.037 29.723 29.700 0.100 0.000 0.750 65 E HN 0.350 nan 8.360 nan 0.000 0.452 66 K N 0.373 120.810 120.400 0.061 0.000 2.063 66 K HA -0.163 4.157 4.320 0.000 0.000 0.208 66 K C 1.998 178.613 176.600 0.026 0.000 1.048 66 K CA 1.041 57.355 56.287 0.045 0.000 0.928 66 K CB -0.012 32.516 32.500 0.046 0.000 0.713 66 K HN 0.087 nan 8.250 nan 0.000 0.442 67 I N 1.256 121.841 120.570 0.026 0.000 2.286 67 I HA -0.171 3.999 4.170 0.000 0.000 0.245 67 I C 2.264 178.386 176.117 0.009 0.000 1.104 67 I CA 1.307 62.614 61.300 0.013 0.000 1.397 67 I CB -0.907 37.103 38.000 0.016 0.000 1.072 67 I HN 0.259 nan 8.210 nan 0.000 0.417 68 E N 0.695 120.906 120.200 0.018 0.000 2.085 68 E HA -0.274 4.076 4.350 0.000 0.000 0.194 68 E C 2.234 178.840 176.600 0.010 0.000 0.994 68 E CA 1.327 57.736 56.400 0.016 0.000 0.801 68 E CB -0.054 29.661 29.700 0.026 0.000 0.743 68 E HN 0.279 nan 8.360 nan 0.000 0.453 69 L N 0.642 121.872 121.223 0.012 0.000 1.994 69 L HA -0.143 4.197 4.340 0.000 0.000 0.208 69 L C 2.254 179.117 176.870 -0.012 0.000 1.071 69 L CA 1.482 56.322 54.840 -0.000 0.000 0.745 69 L CB -0.748 41.311 42.059 0.000 0.000 0.892 69 L HN 0.257 nan 8.230 nan 0.000 0.431 70 L N 0.156 121.370 121.223 -0.015 0.000 1.989 70 L HA -0.241 4.099 4.340 0.000 0.000 0.211 70 L C 2.773 179.622 176.870 -0.035 0.000 1.071 70 L CA 2.337 57.158 54.840 -0.031 0.000 0.749 70 L CB -0.891 41.146 42.059 -0.036 0.000 0.890 70 L HN 0.450 nan 8.230 nan 0.000 0.431 71 R N -0.481 120.004 120.500 -0.024 0.000 2.112 71 R HA -0.252 4.088 4.340 0.000 0.000 0.242 71 R C 2.136 178.426 176.300 -0.016 0.000 1.137 71 R CA 2.048 58.135 56.100 -0.021 0.000 0.944 71 R CB -0.629 29.665 30.300 -0.010 0.000 0.857 71 R HN 0.551 nan 8.270 nan 0.000 0.435 72 A N -0.106 122.707 122.820 -0.011 0.000 1.972 72 A HA -0.083 4.237 4.320 0.000 0.000 0.219 72 A C 2.258 179.837 177.584 -0.009 0.000 1.169 72 A CA 1.597 53.630 52.037 -0.007 0.000 0.635 72 A CB -0.304 18.693 19.000 -0.004 0.000 0.810 72 A HN 0.273 nan 8.150 nan 0.000 0.446 73 V N -0.261 119.644 119.914 -0.015 0.000 2.488 73 V HA -0.161 3.959 4.120 0.000 0.000 0.246 73 V C 2.491 178.578 176.094 -0.013 0.000 1.046 73 V CA 1.516 63.807 62.300 -0.014 0.000 1.053 73 V CB -0.603 31.208 31.823 -0.020 0.000 0.679 73 V HN 0.553 nan 8.190 nan 0.000 0.458 74 L N 0.073 121.279 121.223 -0.029 0.000 2.046 74 L HA -0.209 4.131 4.340 0.000 0.000 0.208 74 L C 2.640 179.510 176.870 -0.000 0.000 1.077 74 L CA 1.984 56.806 54.840 -0.031 0.000 0.747 74 L CB -0.477 41.538 42.059 -0.073 0.000 0.896 74 L HN 0.404 nan 8.230 nan 0.000 0.432 75 E N 0.468 120.666 120.200 -0.004 0.000 2.058 75 E HA -0.243 4.107 4.350 0.000 0.000 0.194 75 E C 2.065 178.671 176.600 0.009 0.000 0.997 75 E CA 1.712 58.115 56.400 0.004 0.000 0.801 75 E CB -0.107 29.593 29.700 0.001 0.000 0.746 75 E HN 0.385 nan 8.360 nan 0.000 0.450 76 A N -0.084 122.741 122.820 0.008 0.000 1.898 76 A HA -0.042 4.278 4.320 0.000 0.000 0.216 76 A C 2.182 179.775 177.584 0.014 0.000 1.181 76 A CA 2.121 54.164 52.037 0.010 0.000 0.620 76 A CB -0.212 18.793 19.000 0.009 0.000 0.819 76 A HN 0.594 nan 8.150 nan 0.000 0.442 77 V N -4.796 115.129 119.914 0.019 0.000 3.392 77 V HA 0.412 4.532 4.120 0.000 0.000 0.294 77 V C 1.699 177.821 176.094 0.047 0.000 1.561 77 V CA 0.816 63.130 62.300 0.024 0.000 1.056 77 V CB -0.417 31.416 31.823 0.017 0.000 0.882 77 V HN 0.353 nan 8.190 nan 0.000 0.440 78 G N 0.544 109.384 108.800 0.068 0.000 2.479 78 G HA2 -0.254 3.706 3.960 0.000 0.000 0.220 78 G HA3 -0.254 3.706 3.960 0.000 0.000 0.220 78 G C 1.079 176.065 174.900 0.143 0.000 1.115 78 G CA 1.222 46.418 45.100 0.161 0.000 0.757 78 G HN 0.533 nan 8.290 nan 0.000 0.560 79 D N 0.280 120.719 120.400 0.065 0.000 2.349 79 D HA 0.000 4.640 4.640 0.000 0.000 0.224 79 D C 2.303 178.603 176.300 -0.001 0.000 1.029 79 D CA 0.285 54.302 54.000 0.028 0.000 0.879 79 D CB 0.059 40.871 40.800 0.021 0.000 0.906 79 D HN 0.604 nan 8.370 nan 0.000 0.528 80 R N -1.357 119.143 120.500 0.001 0.000 2.555 80 R HA 0.495 4.835 4.340 0.000 0.000 0.312 80 R C -0.077 176.208 176.300 -0.025 0.000 0.938 80 R CA -0.313 55.776 56.100 -0.018 0.000 1.112 80 R CB 0.594 30.887 30.300 -0.013 0.000 1.535 80 R HN -0.024 nan 8.270 nan 0.000 0.525 81 A N 1.593 124.409 122.820 -0.007 0.000 2.515 81 A HA 0.731 5.051 4.320 0.000 0.000 0.296 81 A C -1.081 176.511 177.584 0.014 0.000 1.094 81 A CA -1.025 51.006 52.037 -0.010 0.000 0.718 81 A CB 1.420 20.419 19.000 -0.001 0.000 1.307 81 A HN 0.109 nan 8.150 nan 0.000 0.408 82 R N 0.407 120.908 120.500 0.001 0.000 2.357 82 R HA 0.489 4.829 4.340 0.000 0.000 0.296 82 R C -1.037 175.382 176.300 0.198 0.000 1.052 82 R CA -0.466 55.682 56.100 0.081 0.000 0.988 82 R CB 0.834 31.122 30.300 -0.020 0.000 1.025 82 R HN 0.370 nan 8.270 nan 0.000 0.469 83 V N 5.201 125.366 119.914 0.419 0.000 2.326 83 V HA 0.266 4.386 4.120 0.000 0.000 0.281 83 V C -0.088 176.005 176.094 -0.001 0.000 1.015 83 V CA -0.803 61.547 62.300 0.082 0.000 0.823 83 V CB 1.334 33.130 31.823 -0.047 0.000 1.009 83 V HN 0.453 nan 8.190 nan 0.000 0.436 84 I N 4.183 124.739 120.570 -0.023 0.000 2.359 84 I HA 0.648 4.818 4.170 0.000 0.000 0.294 84 I C 0.619 176.700 176.117 -0.060 0.000 0.987 84 I CA -0.994 60.278 61.300 -0.048 0.000 1.225 84 I CB 1.435 39.379 38.000 -0.092 0.000 1.366 84 I HN 0.638 nan 8.210 nan 0.000 0.466 85 A N 4.887 127.675 122.820 -0.054 0.000 2.290 85 A HA 0.718 5.038 4.320 0.000 0.000 0.310 85 A C 0.501 178.068 177.584 -0.030 0.000 1.202 85 A CA -0.462 51.548 52.037 -0.044 0.000 0.837 85 A CB 0.489 19.462 19.000 -0.045 0.000 1.139 85 A HN 0.851 nan 8.150 nan 0.000 0.509 86 G N 0.576 109.367 108.800 -0.016 0.000 2.358 86 G HA2 0.509 4.469 3.960 0.000 0.000 0.273 86 G HA3 0.509 4.469 3.960 0.000 0.000 0.273 86 G C 0.531 175.439 174.900 0.014 0.000 1.215 86 G CA 0.431 45.538 45.100 0.013 0.000 0.910 86 G HN 1.454 nan 8.290 nan 0.000 0.467 87 A N 2.307 125.141 122.820 0.023 0.000 2.427 87 A HA 0.610 4.930 4.320 0.000 0.000 0.225 87 A C 1.287 178.870 177.584 -0.002 0.000 1.257 87 A CA 0.626 52.657 52.037 -0.009 0.000 0.985 87 A CB 0.246 19.229 19.000 -0.028 0.000 1.136 87 A HN 1.065 nan 8.150 nan 0.000 0.538 88 G N 0.489 109.335 108.800 0.078 0.000 2.415 88 G HA2 0.474 4.434 3.960 0.000 0.000 0.269 88 G HA3 0.474 4.434 3.960 0.000 0.000 0.269 88 G C 0.140 175.112 174.900 0.120 0.000 1.209 88 G CA 0.716 45.891 45.100 0.124 0.000 0.835 88 G HN 0.664 nan 8.290 nan 0.000 0.534 89 T N -1.693 112.907 114.554 0.077 0.000 2.669 89 T HA 0.375 4.725 4.350 0.000 0.000 0.283 89 T C 0.714 175.274 174.700 -0.232 0.000 1.019 89 T CA -0.509 61.599 62.100 0.012 0.000 1.039 89 T CB 1.019 69.976 68.868 0.148 0.000 1.374 89 T HN 0.756 nan 8.240 nan 0.000 0.523 90 Y N -0.074 119.833 120.300 -0.655 0.000 2.477 90 Y HA 0.443 4.993 4.550 0.000 0.000 0.303 90 Y C -0.025 175.719 175.900 -0.259 0.000 1.202 90 Y CA -1.671 56.064 58.100 -0.608 0.000 1.282 90 Y CB -1.195 36.875 38.460 -0.650 0.000 1.071 90 Y HN 0.594 nan 8.280 nan 0.000 0.510 91 D N 0.250 120.762 120.400 0.186 0.000 2.469 91 D HA 0.200 4.840 4.640 0.000 0.000 0.251 91 D C 0.528 176.941 176.300 0.189 0.000 1.173 91 D CA -0.179 53.907 54.000 0.144 0.000 0.882 91 D CB 1.746 42.673 40.800 0.212 0.000 1.129 91 D HN 0.057 nan 8.370 nan 0.000 0.549 92 T N 2.071 116.731 114.554 0.175 0.000 2.684 92 T HA -0.119 4.231 4.350 0.000 0.000 0.267 92 T C 1.898 176.639 174.700 0.069 0.000 1.036 92 T CA 1.741 63.944 62.100 0.172 0.000 1.148 92 T CB -0.098 68.865 68.868 0.158 0.000 0.863 92 T HN 0.552 nan 8.240 nan 0.000 0.436 93 A N 1.135 124.000 122.820 0.076 0.000 1.883 93 A HA -0.239 4.081 4.320 0.000 0.000 0.217 93 A C 2.127 179.783 177.584 0.120 0.000 1.186 93 A CA 2.131 54.210 52.037 0.069 0.000 0.624 93 A CB -1.108 17.925 19.000 0.056 0.000 0.822 93 A HN 0.769 nan 8.150 nan 0.000 0.444 94 H N -0.400 118.694 119.070 0.040 0.000 2.321 94 H HA -0.092 4.464 4.556 0.000 0.000 0.300 94 H C 2.299 177.657 175.328 0.050 0.000 1.087 94 H CA 1.354 57.433 56.048 0.051 0.000 1.319 94 H CB 0.162 29.971 29.762 0.080 0.000 1.379 94 H HN 0.488 nan 8.280 nan 0.000 0.501 95 S N 0.663 116.341 115.700 -0.035 0.000 2.383 95 S HA -0.159 4.311 4.470 0.000 0.000 0.229 95 S C 2.223 176.771 174.600 -0.086 0.000 1.030 95 S CA 1.339 59.472 58.200 -0.110 0.000 1.002 95 S CB -0.208 62.972 63.200 -0.033 0.000 0.829 95 S HN 0.367 nan 8.310 nan 0.000 0.467 96 I N 1.163 121.703 120.570 -0.050 0.000 2.179 96 I HA -0.210 3.960 4.170 0.000 0.000 0.242 96 I C 2.731 178.839 176.117 -0.015 0.000 1.088 96 I CA 1.257 62.532 61.300 -0.041 0.000 1.357 96 I CB -0.277 37.706 38.000 -0.028 0.000 1.051 96 I HN 0.197 nan 8.210 nan 0.000 0.409 97 R N 0.086 120.598 120.500 0.021 0.000 2.081 97 R HA -0.197 4.143 4.340 0.000 0.000 0.235 97 R C 2.261 178.576 176.300 0.024 0.000 1.131 97 R CA 1.326 57.453 56.100 0.044 0.000 0.960 97 R CB -0.544 29.820 30.300 0.108 0.000 0.856 97 R HN 0.232 nan 8.270 nan 0.000 0.436 98 L N 0.671 121.886 121.223 -0.013 0.000 2.093 98 L HA -0.024 4.316 4.340 0.000 0.000 0.208 98 L C 2.208 179.057 176.870 -0.036 0.000 1.085 98 L CA 1.758 56.574 54.840 -0.040 0.000 0.755 98 L CB -0.627 41.337 42.059 -0.157 0.000 0.904 98 L HN 0.114 nan 8.230 nan 0.000 0.435 99 A N -0.623 122.170 122.820 -0.044 0.000 1.930 99 A HA -0.205 4.115 4.320 0.000 0.000 0.217 99 A C 2.286 179.856 177.584 -0.024 0.000 1.175 99 A CA 1.765 53.780 52.037 -0.036 0.000 0.627 99 A CB -0.436 18.537 19.000 -0.045 0.000 0.815 99 A HN 0.498 nan 8.150 nan 0.000 0.443 100 K N -0.162 120.229 120.400 -0.016 0.000 2.057 100 K HA -0.041 4.279 4.320 0.000 0.000 0.207 100 K C 2.310 178.907 176.600 -0.004 0.000 1.049 100 K CA 1.102 57.385 56.287 -0.007 0.000 0.931 100 K CB -0.344 32.156 32.500 -0.000 0.000 0.714 100 K HN 0.422 nan 8.250 nan 0.000 0.440 101 A N 1.216 124.037 122.820 0.000 0.000 1.902 101 A HA -0.191 4.129 4.320 0.000 0.000 0.217 101 A C 2.427 180.007 177.584 -0.008 0.000 1.181 101 A CA 1.559 53.597 52.037 0.003 0.000 0.623 101 A CB -1.001 18.008 19.000 0.015 0.000 0.818 101 A HN 0.420 nan 8.150 nan 0.000 0.443 102 C N -1.090 118.201 119.300 -0.015 0.000 2.446 102 C HA 0.108 4.568 4.460 0.000 0.000 0.277 102 C C 3.317 178.286 174.990 -0.035 0.000 1.275 102 C CA 0.598 59.600 59.018 -0.028 0.000 1.727 102 C CB -1.388 26.333 27.740 -0.032 0.000 2.010 102 C HN 0.711 nan 8.230 nan 0.000 0.486 103 A N 0.841 123.646 122.820 -0.026 0.000 1.883 103 A HA -0.034 4.286 4.320 0.000 0.000 0.217 103 A C 2.360 179.934 177.584 -0.018 0.000 1.186 103 A CA 2.333 54.358 52.037 -0.021 0.000 0.624 103 A CB -0.998 17.995 19.000 -0.012 0.000 0.822 103 A HN 0.606 nan 8.150 nan 0.000 0.444 104 A N -0.929 121.884 122.820 -0.012 0.000 2.015 104 A HA -0.062 4.258 4.320 0.000 0.000 0.219 104 A C 1.889 179.465 177.584 -0.013 0.000 1.163 104 A CA 1.928 53.961 52.037 -0.008 0.000 0.646 104 A CB -0.353 18.646 19.000 -0.002 0.000 0.806 104 A HN 0.495 nan 8.150 nan 0.000 0.448 105 E N -0.981 119.206 120.200 -0.021 0.000 2.347 105 E HA 0.164 4.514 4.350 0.000 0.000 0.196 105 E C 1.115 177.686 176.600 -0.048 0.000 1.008 105 E CA 0.942 57.325 56.400 -0.029 0.000 0.852 105 E CB -0.166 29.516 29.700 -0.030 0.000 0.783 105 E HN 0.765 nan 8.360 nan 0.000 0.505 106 G N -1.122 107.643 108.800 -0.059 0.000 2.148 106 G HA2 -0.141 3.819 3.960 0.000 0.000 0.157 106 G HA3 -0.141 3.819 3.960 0.000 0.000 0.157 106 G C 0.329 175.111 174.900 -0.197 0.000 1.012 106 G CA -0.018 45.032 45.100 -0.084 0.000 0.677 106 G HN 0.529 nan 8.290 nan 0.000 0.506 107 A N -0.526 122.189 122.820 -0.175 0.000 2.492 107 A HA 0.561 4.881 4.320 0.000 0.000 0.236 107 A C 0.834 178.295 177.584 -0.206 0.000 1.078 107 A CA 1.228 53.122 52.037 -0.238 0.000 0.773 107 A CB 0.161 19.093 19.000 -0.114 0.000 1.023 107 A HN 0.668 nan 8.150 nan 0.000 0.504 108 H N -0.086 118.980 119.070 -0.006 0.000 2.592 108 H HA 0.401 4.957 4.556 0.000 0.000 0.265 108 H C 0.978 176.315 175.328 0.014 0.000 0.955 108 H CA 0.437 56.489 56.048 0.007 0.000 1.175 108 H CB 0.643 30.405 29.762 0.001 0.000 1.433 108 H HN 0.889 nan 8.280 nan 0.000 0.537 109 G N -0.181 108.664 108.800 0.075 0.000 2.506 109 G HA2 0.464 4.424 3.960 0.000 0.000 0.292 109 G HA3 0.464 4.424 3.960 0.000 0.000 0.292 109 G C -2.005 172.888 174.900 -0.011 0.000 1.425 109 G CA -0.891 44.231 45.100 0.037 0.000 0.788 109 G HN 0.011 nan 8.290 nan 0.000 0.490 110 L N -0.240 120.968 121.223 -0.026 0.000 2.354 110 L HA 0.702 5.042 4.340 0.000 0.000 0.269 110 L C -0.988 175.856 176.870 -0.045 0.000 1.005 110 L CA -1.039 53.781 54.840 -0.033 0.000 0.819 110 L CB 2.277 44.321 42.059 -0.026 0.000 1.311 110 L HN 0.457 nan 8.230 nan 0.000 0.423 111 L N 3.311 124.514 121.223 -0.034 0.000 2.294 111 L HA 0.572 4.912 4.340 0.000 0.000 0.283 111 L C -0.974 175.944 176.870 0.081 0.000 1.015 111 L CA -0.237 54.588 54.840 -0.025 0.000 0.831 111 L CB 1.588 43.595 42.059 -0.087 0.000 1.217 111 L HN 0.265 nan 8.230 nan 0.000 0.420 112 V N 6.244 126.243 119.914 0.143 0.000 2.326 112 V HA 0.363 4.484 4.120 0.000 0.000 0.281 112 V C 0.137 176.485 176.094 0.425 0.000 1.015 112 V CA -0.727 61.731 62.300 0.264 0.000 0.823 112 V CB 1.525 33.510 31.823 0.270 0.000 1.009 112 V HN 0.570 nan 8.190 nan 0.000 0.436 113 V N 4.970 125.111 119.914 0.378 0.000 2.881 113 V HA 0.238 4.358 4.120 0.000 0.000 0.303 113 V C 0.949 177.213 176.094 0.283 0.000 1.070 113 V CA 0.248 62.707 62.300 0.264 0.000 1.074 113 V CB 1.870 33.753 31.823 0.099 0.000 1.012 113 V HN 0.995 nan 8.190 nan 0.000 0.482 114 T N 8.817 123.516 114.554 0.241 0.000 2.871 114 T HA 0.103 4.453 4.350 0.000 0.000 0.296 114 T C -2.462 172.187 174.700 -0.084 0.000 0.998 114 T CA -0.240 61.949 62.100 0.149 0.000 1.162 114 T CB 0.333 69.279 68.868 0.129 0.000 0.947 114 T HN 0.621 nan 8.240 nan 0.000 0.536 115 P HA 0.000 nan 4.420 nan 0.000 0.258 115 P C -0.554 176.586 177.300 -0.265 0.000 1.172 115 P CA 0.197 63.001 63.100 -0.495 0.000 0.762 115 P CB -0.114 31.227 31.700 -0.599 0.000 0.764 116 Y N 2.659 122.967 120.300 0.013 0.000 2.392 116 Y HA 0.359 4.909 4.550 0.000 0.000 0.323 116 Y C 1.645 177.701 175.900 0.259 0.000 1.291 116 Y CA -1.104 57.034 58.100 0.063 0.000 1.345 116 Y CB -0.117 38.331 38.460 -0.019 0.000 1.320 116 Y HN 0.517 nan 8.280 nan 0.000 0.518 117 Y N -0.121 120.324 120.300 0.242 0.000 2.802 117 Y HA -0.435 4.115 4.550 0.000 0.000 0.485 117 Y C 1.900 177.867 175.900 0.112 0.000 1.190 117 Y CA 3.106 61.335 58.100 0.214 0.000 2.757 117 Y CB -1.924 36.758 38.460 0.371 0.000 0.919 117 Y HN 0.781 nan 8.280 nan 0.000 0.540 118 S N 0.783 116.458 115.700 -0.041 0.000 2.558 118 S HA 0.130 4.600 4.470 0.000 0.000 0.217 118 S C 0.719 175.223 174.600 -0.159 0.000 0.975 118 S CA 0.638 58.707 58.200 -0.218 0.000 0.912 118 S CB -0.221 62.891 63.200 -0.147 0.000 0.776 118 S HN 0.519 nan 8.310 nan 0.000 0.526 119 K N 1.450 121.793 120.400 -0.096 0.000 3.419 119 K HA -0.097 4.223 4.320 0.000 0.000 0.272 119 K C -2.652 173.901 176.600 -0.079 0.000 0.973 119 K CA 0.385 56.628 56.287 -0.073 0.000 0.749 119 K CB -1.665 30.793 32.500 -0.070 0.000 1.403 119 K HN 0.459 nan 8.250 nan 0.000 0.456 120 P HA 0.102 nan 4.420 nan 0.000 0.269 120 P C -2.160 175.107 177.300 -0.056 0.000 1.215 120 P CA -1.028 62.019 63.100 -0.089 0.000 0.780 120 P CB 0.042 31.665 31.700 -0.129 0.000 0.898 121 P HA 0.078 nan 4.420 nan 0.000 0.274 121 P C 0.802 178.100 177.300 -0.003 0.000 1.256 121 P CA -0.130 62.961 63.100 -0.016 0.000 0.795 121 P CB 0.685 32.377 31.700 -0.013 0.000 1.038 122 Q N 1.023 120.834 119.800 0.019 0.000 2.096 122 Q HA -0.191 4.149 4.340 0.000 0.000 0.204 122 Q C 2.091 178.120 176.000 0.049 0.000 0.982 122 Q CA 1.837 57.667 55.803 0.045 0.000 0.850 122 Q CB -0.544 28.226 28.738 0.053 0.000 0.901 122 Q HN 0.608 nan 8.270 nan 0.000 0.422 123 R N -0.192 120.328 120.500 0.034 0.000 2.148 123 R HA -0.033 4.307 4.340 0.000 0.000 0.227 123 R C 2.082 178.398 176.300 0.027 0.000 1.103 123 R CA 1.415 57.536 56.100 0.036 0.000 0.983 123 R CB -0.705 29.610 30.300 0.026 0.000 0.874 123 R HN 0.184 nan 8.270 nan 0.000 0.451 124 G N 2.163 110.966 108.800 0.004 0.000 2.404 124 G HA2 -0.154 3.806 3.960 0.000 0.000 0.215 124 G HA3 -0.154 3.806 3.960 0.000 0.000 0.215 124 G C 1.620 176.502 174.900 -0.030 0.000 1.174 124 G CA 0.569 45.657 45.100 -0.019 0.000 0.780 124 G HN 0.167 nan 8.290 nan 0.000 0.537 125 L N -0.110 121.090 121.223 -0.038 0.000 2.042 125 L HA -0.170 4.170 4.340 0.000 0.000 0.210 125 L C 2.995 179.922 176.870 0.094 0.000 1.076 125 L CA 1.679 56.482 54.840 -0.062 0.000 0.749 125 L CB -0.548 41.546 42.059 0.058 0.000 0.893 125 L HN 0.322 nan 8.230 nan 0.000 0.432 126 Q N -0.127 119.764 119.800 0.150 0.000 2.050 126 Q HA -0.229 4.111 4.340 0.000 0.000 0.202 126 Q C 2.320 178.404 176.000 0.140 0.000 0.980 126 Q CA 1.901 57.815 55.803 0.185 0.000 0.840 126 Q CB -0.095 28.719 28.738 0.126 0.000 0.898 126 Q HN 0.525 nan 8.270 nan 0.000 0.424 127 A N -0.260 122.610 122.820 0.083 0.000 1.933 127 A HA -0.258 4.062 4.320 0.000 0.000 0.218 127 A C 1.747 179.358 177.584 0.046 0.000 1.175 127 A CA 1.920 53.991 52.037 0.058 0.000 0.628 127 A CB -0.917 18.104 19.000 0.036 0.000 0.814 127 A HN 0.668 nan 8.150 nan 0.000 0.444 128 H N -1.616 117.397 119.070 -0.095 0.000 2.276 128 H HA -0.102 4.454 4.556 0.000 0.000 0.301 128 H C 1.643 176.888 175.328 -0.138 0.000 1.073 128 H CA 2.192 58.130 56.048 -0.185 0.000 1.311 128 H CB -0.366 29.171 29.762 -0.375 0.000 1.379 128 H HN 0.377 nan 8.280 nan 0.000 0.494 129 F N 0.543 120.486 119.950 -0.011 0.000 2.134 129 F HA -0.166 4.361 4.527 0.000 0.000 0.299 129 F C 2.766 178.463 175.800 -0.171 0.000 1.097 129 F CA 1.647 59.586 58.000 -0.102 0.000 1.264 129 F CB -1.037 37.966 39.000 0.004 0.000 1.001 129 F HN 0.205 nan 8.300 nan 0.000 0.479 130 T N -0.003 114.607 114.554 0.092 0.000 2.652 130 T HA -0.236 4.114 4.350 0.000 0.000 0.267 130 T C 2.312 176.998 174.700 -0.024 0.000 1.039 130 T CA 1.579 63.699 62.100 0.034 0.000 1.153 130 T CB -0.782 68.155 68.868 0.115 0.000 0.863 130 T HN 0.287 nan 8.240 nan 0.000 0.428 131 A N 0.719 123.514 122.820 -0.042 0.000 1.940 131 A HA -0.078 4.242 4.320 0.000 0.000 0.219 131 A C 2.574 180.093 177.584 -0.108 0.000 1.176 131 A CA 1.549 53.548 52.037 -0.063 0.000 0.631 131 A CB -0.943 18.012 19.000 -0.075 0.000 0.814 131 A HN 0.383 nan 8.150 nan 0.000 0.446 132 V N -0.532 119.272 119.914 -0.184 0.000 2.488 132 V HA -0.130 3.990 4.120 0.000 0.000 0.246 132 V C 2.987 178.998 176.094 -0.138 0.000 1.046 132 V CA 1.579 63.774 62.300 -0.176 0.000 1.053 132 V CB -1.027 30.655 31.823 -0.235 0.000 0.679 132 V HN 0.598 nan 8.190 nan 0.000 0.458 133 A N -0.261 122.435 122.820 -0.206 0.000 2.019 133 A HA -0.234 4.086 4.320 0.000 0.000 0.219 133 A C 1.861 179.340 177.584 -0.175 0.000 1.164 133 A CA 1.940 53.760 52.037 -0.363 0.000 0.644 133 A CB -0.459 17.981 19.000 -0.933 0.000 0.805 133 A HN 0.524 nan 8.150 nan 0.000 0.449 134 D N -0.526 119.859 120.400 -0.025 0.000 2.347 134 D HA 0.180 4.820 4.640 0.000 0.000 0.213 134 D C 1.981 178.302 176.300 0.035 0.000 0.985 134 D CA 0.954 55.018 54.000 0.107 0.000 0.879 134 D CB -0.039 40.823 40.800 0.104 0.000 0.919 134 D HN 0.429 nan 8.370 nan 0.000 0.526 135 A N 0.125 122.940 122.820 -0.009 0.000 1.968 135 A HA 0.062 4.382 4.320 0.000 0.000 0.217 135 A C 1.389 178.969 177.584 -0.006 0.000 1.169 135 A CA 1.374 53.404 52.037 -0.012 0.000 0.638 135 A CB -0.098 18.883 19.000 -0.031 0.000 0.812 135 A HN 0.325 nan 8.150 nan 0.000 0.446 136 T N -4.527 110.022 114.554 -0.007 0.000 2.812 136 T HA 0.473 4.823 4.350 0.000 0.000 0.294 136 T C -0.157 174.545 174.700 0.002 0.000 1.159 136 T CA -0.278 61.820 62.100 -0.004 0.000 1.008 136 T CB 1.233 70.094 68.868 -0.012 0.000 1.289 136 T HN 0.164 nan 8.240 nan 0.000 0.514 137 E N 0.241 120.442 120.200 0.003 0.000 2.502 137 E HA 0.220 4.570 4.350 0.000 0.000 0.194 137 E C 0.193 176.788 176.600 -0.009 0.000 1.062 137 E CA -0.111 56.289 56.400 0.000 0.000 0.867 137 E CB -0.058 29.646 29.700 0.005 0.000 0.888 137 E HN 0.419 nan 8.360 nan 0.000 0.510 138 L N 3.293 124.511 121.223 -0.009 0.000 2.426 138 L HA 0.159 4.499 4.340 0.000 0.000 0.271 138 L C -1.935 174.917 176.870 -0.030 0.000 1.169 138 L CA -1.935 52.904 54.840 -0.003 0.000 0.836 138 L CB -0.087 41.970 42.059 -0.003 0.000 1.112 138 L HN -0.168 nan 8.230 nan 0.000 0.465 139 P HA 0.048 nan 4.420 nan 0.000 0.268 139 P C -0.808 176.473 177.300 -0.031 0.000 1.204 139 P CA 0.014 63.081 63.100 -0.055 0.000 0.768 139 P CB 0.904 32.635 31.700 0.051 0.000 0.842 140 M N 3.579 123.144 119.600 -0.059 0.000 2.464 140 M HA 0.444 4.924 4.480 0.000 0.000 0.308 140 M C -1.739 174.514 176.300 -0.079 0.000 1.127 140 M CA -0.924 54.335 55.300 -0.068 0.000 0.913 140 M CB 1.534 34.077 32.600 -0.095 0.000 1.689 140 M HN 0.139 nan 8.290 nan 0.000 0.445 141 L N 5.571 126.741 121.223 -0.089 0.000 2.313 141 L HA 0.516 4.856 4.340 0.000 0.000 0.283 141 L C -0.891 175.901 176.870 -0.130 0.000 1.013 141 L CA -0.859 53.909 54.840 -0.120 0.000 0.816 141 L CB 1.779 43.749 42.059 -0.148 0.000 1.236 141 L HN 0.729 nan 8.230 nan 0.000 0.419 142 L N 3.230 124.321 121.223 -0.220 0.000 2.417 142 L HA 0.244 4.584 4.340 0.000 0.000 0.268 142 L C -0.579 176.251 176.870 -0.067 0.000 1.158 142 L CA -0.087 54.576 54.840 -0.294 0.000 0.819 142 L CB 0.340 42.067 42.059 -0.554 0.000 1.112 142 L HN 0.543 nan 8.230 nan 0.000 0.458 143 Y N 2.252 122.493 120.300 -0.099 0.000 2.447 143 Y HA 0.220 4.770 4.550 0.000 0.000 0.325 143 Y C -0.677 175.242 175.900 0.032 0.000 0.976 143 Y CA -1.133 56.948 58.100 -0.031 0.000 1.280 143 Y CB 1.207 39.680 38.460 0.022 0.000 1.104 143 Y HN 0.551 nan 8.280 nan 0.000 0.486 144 D N 7.003 127.520 120.400 0.194 0.000 2.359 144 D HA 0.235 4.875 4.640 0.000 0.000 0.230 144 D C -0.800 175.538 176.300 0.062 0.000 1.118 144 D CA 0.162 54.211 54.000 0.081 0.000 0.844 144 D CB 0.906 41.749 40.800 0.072 0.000 1.059 144 D HN 0.723 nan 8.370 nan 0.000 0.493 145 I N 5.991 126.532 120.570 -0.048 0.000 2.878 145 I HA 0.210 4.380 4.170 0.000 0.000 0.286 145 I C -1.975 174.131 176.117 -0.020 0.000 1.593 145 I CA -1.651 59.620 61.300 -0.047 0.000 0.806 145 I CB 1.607 39.478 38.000 -0.216 0.000 1.811 145 I HN 0.172 nan 8.210 nan 0.000 0.593 146 P HA -0.097 nan 4.420 nan 0.000 0.221 146 P C 1.468 178.790 177.300 0.036 0.000 1.145 146 P CA 1.381 64.505 63.100 0.040 0.000 0.795 146 P CB 0.070 31.805 31.700 0.057 0.000 0.775 147 G N -0.049 108.773 108.800 0.036 0.000 2.470 147 G HA2 -0.193 3.767 3.960 0.000 0.000 0.220 147 G HA3 -0.193 3.767 3.960 0.000 0.000 0.220 147 G C 1.762 176.675 174.900 0.021 0.000 1.121 147 G CA 0.342 45.462 45.100 0.034 0.000 0.766 147 G HN 0.306 nan 8.290 nan 0.000 0.553 148 R N -0.612 119.890 120.500 0.004 0.000 2.194 148 R HA 0.171 4.511 4.340 0.000 0.000 0.194 148 R C 2.501 178.816 176.300 0.026 0.000 0.985 148 R CA 0.611 56.705 56.100 -0.011 0.000 1.104 148 R CB 0.092 30.355 30.300 -0.062 0.000 1.092 148 R HN 0.199 nan 8.270 nan 0.000 0.555 149 S N 0.394 116.117 115.700 0.039 0.000 2.496 149 S HA 0.144 4.614 4.470 0.000 0.000 0.224 149 S C 1.159 175.816 174.600 0.094 0.000 0.996 149 S CA 0.622 58.887 58.200 0.107 0.000 0.927 149 S CB 0.818 64.064 63.200 0.076 0.000 0.774 149 S HN 0.490 nan 8.310 nan 0.000 0.524 150 A N 0.078 122.937 122.820 0.064 0.000 3.601 150 A HA -0.174 4.146 4.320 0.000 0.000 0.266 150 A C 0.546 178.151 177.584 0.036 0.000 1.077 150 A CA 1.002 53.069 52.037 0.051 0.000 1.228 150 A CB -2.302 16.732 19.000 0.057 0.000 1.099 150 A HN 1.189 nan 8.150 nan 0.000 0.916 151 V N -3.718 116.219 119.914 0.038 0.000 2.925 151 V HA 0.878 4.998 4.120 0.000 0.000 0.311 151 V C -2.856 173.269 176.094 0.051 0.000 1.104 151 V CA -1.940 60.381 62.300 0.035 0.000 0.954 151 V CB 2.089 33.924 31.823 0.020 0.000 1.022 151 V HN 0.295 nan 8.190 nan 0.000 0.427 152 P HA 0.514 nan 4.420 nan 0.000 0.278 152 P C -0.465 176.894 177.300 0.099 0.000 1.258 152 P CA -0.526 62.621 63.100 0.080 0.000 0.811 152 P CB 0.898 32.646 31.700 0.080 0.000 1.063 153 I N 1.395 122.035 120.570 0.118 0.000 2.294 153 I HA 0.116 4.286 4.170 0.000 0.000 0.295 153 I C 1.063 177.245 176.117 0.108 0.000 1.098 153 I CA -0.497 60.884 61.300 0.134 0.000 1.277 153 I CB -0.183 37.886 38.000 0.115 0.000 1.434 153 I HN 0.161 nan 8.210 nan 0.000 0.498 154 E N 7.877 128.137 120.200 0.101 0.000 2.442 154 E HA -0.020 4.330 4.350 0.000 0.000 0.262 154 E C -1.464 175.192 176.600 0.093 0.000 1.004 154 E CA -1.235 55.219 56.400 0.090 0.000 0.928 154 E CB 0.314 30.059 29.700 0.075 0.000 0.937 154 E HN 0.351 nan 8.360 nan 0.000 0.446 155 P HA -0.195 nan 4.420 nan 0.000 0.216 155 P C 0.607 177.958 177.300 0.085 0.000 1.154 155 P CA 1.363 64.524 63.100 0.102 0.000 0.865 155 P CB 0.255 32.013 31.700 0.096 0.000 0.789 156 D N -1.706 118.738 120.400 0.073 0.000 2.219 156 D HA -0.079 4.561 4.640 0.000 0.000 0.205 156 D C 1.800 178.140 176.300 0.068 0.000 0.970 156 D CA 1.198 55.237 54.000 0.064 0.000 0.851 156 D CB -0.805 40.028 40.800 0.055 0.000 0.943 156 D HN 0.189 nan 8.370 nan 0.000 0.488 157 T N 0.782 115.382 114.554 0.076 0.000 2.770 157 T HA -0.006 4.344 4.350 0.000 0.000 0.263 157 T C 2.244 176.987 174.700 0.071 0.000 1.039 157 T CA 0.402 62.554 62.100 0.087 0.000 1.142 157 T CB -0.068 68.867 68.868 0.112 0.000 0.868 157 T HN 0.145 nan 8.240 nan 0.000 0.435 158 I N 1.000 121.606 120.570 0.060 0.000 2.163 158 I HA -0.236 3.934 4.170 0.000 0.000 0.243 158 I C 2.808 178.953 176.117 0.047 0.000 1.085 158 I CA 1.473 62.793 61.300 0.033 0.000 1.347 158 I CB -0.388 37.649 38.000 0.062 0.000 1.044 158 I HN 0.139 nan 8.210 nan 0.000 0.408 159 R N 0.814 121.353 120.500 0.065 0.000 2.096 159 R HA -0.191 4.149 4.340 0.000 0.000 0.240 159 R C 2.485 178.816 176.300 0.052 0.000 1.139 159 R CA 1.732 57.867 56.100 0.060 0.000 0.952 159 R CB -0.644 29.691 30.300 0.059 0.000 0.854 159 R HN 0.411 nan 8.270 nan 0.000 0.436 160 A N 1.104 123.957 122.820 0.055 0.000 1.908 160 A HA -0.137 4.183 4.320 0.000 0.000 0.218 160 A C 2.185 179.807 177.584 0.063 0.000 1.181 160 A CA 1.276 53.347 52.037 0.057 0.000 0.627 160 A CB -0.569 18.469 19.000 0.063 0.000 0.818 160 A HN 0.205 nan 8.150 nan 0.000 0.445 161 L N -0.808 120.451 121.223 0.060 0.000 2.201 161 L HA -0.147 4.193 4.340 0.000 0.000 0.212 161 L C 2.966 179.867 176.870 0.051 0.000 1.105 161 L CA 0.716 55.589 54.840 0.056 0.000 0.775 161 L CB -0.488 41.573 42.059 0.003 0.000 0.913 161 L HN 0.438 nan 8.230 nan 0.000 0.440 162 A N -0.818 122.024 122.820 0.037 0.000 2.076 162 A HA -0.193 4.127 4.320 0.000 0.000 0.220 162 A C 2.417 180.030 177.584 0.048 0.000 1.160 162 A CA 1.870 53.930 52.037 0.039 0.000 0.653 162 A CB -0.463 18.563 19.000 0.044 0.000 0.801 162 A HN 0.352 nan 8.150 nan 0.000 0.455 163 S N -0.874 114.857 115.700 0.051 0.000 2.555 163 S HA -0.032 4.438 4.470 0.000 0.000 0.230 163 S C 0.764 175.379 174.600 0.025 0.000 0.978 163 S CA -0.183 58.036 58.200 0.032 0.000 0.934 163 S CB -0.373 62.841 63.200 0.023 0.000 0.766 163 S HN 0.700 nan 8.310 nan 0.000 0.533 164 H N 1.950 121.012 119.070 -0.014 0.000 2.690 164 H HA 0.155 4.711 4.556 0.000 0.000 0.314 164 H C -2.099 173.203 175.328 -0.043 0.000 1.069 164 H CA -1.801 54.234 56.048 -0.022 0.000 1.436 164 H CB 1.432 31.184 29.762 -0.017 0.000 1.462 164 H HN -0.015 nan 8.280 nan 0.000 0.511 165 P HA -0.116 nan 4.420 nan 0.000 0.219 165 P C 0.755 178.074 177.300 0.033 0.000 1.146 165 P CA 1.037 64.115 63.100 -0.038 0.000 0.808 165 P CB 0.532 32.163 31.700 -0.116 0.000 0.779 166 N N -0.926 117.926 118.700 0.254 0.000 2.392 166 N HA 0.064 4.804 4.740 0.000 0.000 0.177 166 N C 0.569 176.053 175.510 -0.043 0.000 1.066 166 N CA 0.290 53.365 53.050 0.042 0.000 0.895 166 N CB 0.041 38.553 38.487 0.043 0.000 0.988 166 N HN 0.232 nan 8.380 nan 0.000 0.457 167 I N 1.880 122.449 120.570 -0.002 0.000 2.322 167 I HA 0.023 4.193 4.170 0.000 0.000 0.292 167 I C 1.279 177.372 176.117 -0.039 0.000 1.060 167 I CA -0.316 60.945 61.300 -0.065 0.000 1.309 167 I CB 1.170 39.116 38.000 -0.089 0.000 1.415 167 I HN -0.146 nan 8.210 nan 0.000 0.492 168 V N 2.638 122.531 119.914 -0.036 0.000 3.604 168 V HA 0.665 4.785 4.120 0.000 0.000 0.277 168 V C 0.594 176.717 176.094 0.048 0.000 1.399 168 V CA 0.476 62.790 62.300 0.024 0.000 1.034 168 V CB 0.077 31.945 31.823 0.075 0.000 0.824 168 V HN 0.773 nan 8.190 nan 0.000 0.439 169 G N -0.763 108.028 108.800 -0.016 0.000 2.489 169 G HA2 0.603 4.563 3.960 0.000 0.000 0.305 169 G HA3 0.603 4.563 3.960 0.000 0.000 0.305 169 G C -1.729 173.046 174.900 -0.207 0.000 1.311 169 G CA 0.151 45.219 45.100 -0.053 0.000 0.813 169 G HN 0.392 nan 8.290 nan 0.000 0.480 173 A N 4.027 126.986 122.820 0.232 0.000 2.676 173 A HA 0.221 4.541 4.320 0.000 0.000 0.297 173 A C 1.019 178.740 177.584 0.228 0.000 1.132 173 A CA -0.337 51.850 52.037 0.251 0.000 0.972 173 A CB 0.207 19.363 19.000 0.260 0.000 1.197 173 A HN 0.316 nan 8.150 nan 0.000 0.524 174 K N -0.476 120.088 120.400 0.274 0.000 2.380 174 K HA 0.431 4.751 4.320 0.000 0.000 0.198 174 K C 0.893 177.640 176.600 0.244 0.000 1.070 174 K CA 0.848 57.271 56.287 0.228 0.000 1.040 174 K CB 0.151 32.780 32.500 0.215 0.000 0.903 174 K HN 0.928 nan 8.250 nan 0.000 0.549 175 A N 2.366 125.398 122.820 0.353 0.000 2.816 175 A HA -0.157 4.163 4.320 0.000 0.000 0.270 175 A C -0.217 177.432 177.584 0.107 0.000 1.413 175 A CA 1.347 53.516 52.037 0.219 0.000 0.866 175 A CB -2.339 16.722 19.000 0.102 0.000 1.032 175 A HN 0.699 nan 8.150 nan 0.000 0.642 176 D N 0.125 120.670 120.400 0.241 0.000 2.671 176 D HA 0.286 4.926 4.640 0.000 0.000 0.228 176 D C 0.996 177.345 176.300 0.081 0.000 1.102 176 D CA -0.008 54.094 54.000 0.171 0.000 1.044 176 D CB -0.303 40.642 40.800 0.241 0.000 1.113 176 D HN 0.577 nan 8.370 nan 0.000 0.480 177 L N 0.089 121.186 121.223 -0.209 0.000 2.093 177 L HA -0.177 4.163 4.340 0.000 0.000 0.208 177 L C 2.384 179.139 176.870 -0.192 0.000 1.085 177 L CA 1.040 55.553 54.840 -0.546 0.000 0.755 177 L CB -0.549 41.135 42.059 -0.625 0.000 0.904 177 L HN 0.356 nan 8.230 nan 0.000 0.435 178 H N -1.036 117.951 119.070 -0.138 0.000 2.326 178 H HA -0.163 4.393 4.556 0.000 0.000 0.301 178 H C 2.595 177.906 175.328 -0.028 0.000 1.081 178 H CA 1.845 57.850 56.048 -0.073 0.000 1.334 178 H CB 0.173 29.904 29.762 -0.051 0.000 1.385 178 H HN 0.155 nan 8.280 nan 0.000 0.504 179 S N -0.851 114.939 115.700 0.150 0.000 2.368 179 S HA -0.106 4.364 4.470 0.000 0.000 0.225 179 S C 2.432 177.061 174.600 0.048 0.000 1.030 179 S CA 1.166 59.431 58.200 0.109 0.000 0.999 179 S CB -0.842 62.443 63.200 0.141 0.000 0.844 179 S HN 0.650 nan 8.310 nan 0.000 0.459 180 G N 0.941 109.781 108.800 0.068 0.000 2.446 180 G HA2 -0.083 3.877 3.960 0.000 0.000 0.217 180 G HA3 -0.083 3.877 3.960 0.000 0.000 0.217 180 G C 1.715 176.450 174.900 -0.275 0.000 1.168 180 G CA 1.023 46.018 45.100 -0.174 0.000 0.771 180 G HN 0.699 nan 8.290 nan 0.000 0.551 181 A N 0.235 122.985 122.820 -0.117 0.000 1.892 181 A HA -0.200 4.120 4.320 0.000 0.000 0.218 181 A C 2.343 179.857 177.584 -0.116 0.000 1.188 181 A CA 2.468 54.431 52.037 -0.124 0.000 0.631 181 A CB -0.577 18.337 19.000 -0.143 0.000 0.822 181 A HN 0.416 nan 8.150 nan 0.000 0.447 182 Q N -0.115 119.624 119.800 -0.103 0.000 2.124 182 Q HA -0.070 4.270 4.340 0.000 0.000 0.202 182 Q C 1.777 177.762 176.000 -0.024 0.000 0.977 182 Q CA 1.761 57.531 55.803 -0.056 0.000 0.850 182 Q CB -0.455 28.266 28.738 -0.028 0.000 0.901 182 Q HN 0.728 nan 8.270 nan 0.000 0.429 183 I N -0.621 119.936 120.570 -0.022 0.000 2.179 183 I HA -0.309 3.861 4.170 0.000 0.000 0.242 183 I C 2.301 178.439 176.117 0.034 0.000 1.088 183 I CA 1.191 62.512 61.300 0.034 0.000 1.357 183 I CB -0.305 37.767 38.000 0.120 0.000 1.051 183 I HN 0.299 nan 8.210 nan 0.000 0.409 184 M N 0.329 119.902 119.600 -0.046 0.000 2.080 184 M HA -0.240 4.240 4.480 0.000 0.000 0.260 184 M C 2.603 178.908 176.300 0.009 0.000 1.068 184 M CA 2.181 57.479 55.300 -0.004 0.000 1.109 184 M CB -0.528 32.027 32.600 -0.074 0.000 1.342 184 M HN 0.348 nan 8.290 nan 0.000 0.405 185 A N 0.414 123.226 122.820 -0.014 0.000 1.908 185 A HA -0.212 4.108 4.320 0.000 0.000 0.218 185 A C 1.676 179.266 177.584 0.010 0.000 1.181 185 A CA 2.252 54.285 52.037 -0.006 0.000 0.627 185 A CB -0.711 18.277 19.000 -0.020 0.000 0.818 185 A HN 0.465 nan 8.150 nan 0.000 0.445 186 D N -1.453 118.957 120.400 0.017 0.000 2.240 186 D HA -0.034 4.606 4.640 0.000 0.000 0.206 186 D C 2.029 178.350 176.300 0.035 0.000 0.963 186 D CA 1.887 55.902 54.000 0.025 0.000 0.863 186 D CB -0.266 40.551 40.800 0.028 0.000 0.973 186 D HN 0.644 nan 8.370 nan 0.000 0.501 187 T N -4.091 110.492 114.554 0.048 0.000 2.969 187 T HA 0.352 4.702 4.350 0.000 0.000 0.250 187 T C 1.745 176.480 174.700 0.058 0.000 1.021 187 T CA 0.707 62.840 62.100 0.056 0.000 1.003 187 T CB 0.837 69.749 68.868 0.074 0.000 1.040 187 T HN 0.149 nan 8.240 nan 0.000 0.492 188 G N 1.779 110.616 108.800 0.061 0.000 2.162 188 G HA2 -0.224 3.736 3.960 0.000 0.000 0.260 188 G HA3 -0.224 3.736 3.960 0.000 0.000 0.260 188 G C 0.023 174.975 174.900 0.087 0.000 0.976 188 G CA 0.242 45.381 45.100 0.064 0.000 0.655 188 G HN 0.658 nan 8.290 nan 0.000 0.533 189 L N 0.741 122.032 121.223 0.113 0.000 2.485 189 L HA 0.439 4.779 4.340 0.000 0.000 0.275 189 L C 1.239 178.209 176.870 0.166 0.000 1.207 189 L CA 0.230 55.148 54.840 0.130 0.000 0.855 189 L CB 0.708 42.858 42.059 0.151 0.000 1.114 189 L HN 0.379 nan 8.230 nan 0.000 0.485 190 A N 3.775 126.662 122.820 0.112 0.000 2.328 190 A HA 0.462 4.782 4.320 0.000 0.000 0.284 190 A C -1.061 176.552 177.584 0.047 0.000 1.160 190 A CA -0.229 51.843 52.037 0.059 0.000 0.818 190 A CB 0.094 19.113 19.000 0.032 0.000 1.087 190 A HN 0.493 nan 8.150 nan 0.000 0.504 191 Y N 0.838 121.002 120.300 -0.227 0.000 2.342 191 Y HA 0.502 5.052 4.550 0.000 0.000 0.334 191 Y C -0.538 175.093 175.900 -0.448 0.000 1.067 191 Y CA -0.085 57.831 58.100 -0.307 0.000 1.128 191 Y CB 1.384 39.580 38.460 -0.440 0.000 1.200 191 Y HN 0.618 nan 8.280 nan 0.000 0.464 192 Y N 0.406 120.566 120.300 -0.233 0.000 2.393 192 Y HA 0.317 4.867 4.550 0.000 0.000 0.341 192 Y C 0.279 176.013 175.900 -0.277 0.000 0.988 192 Y CA -0.953 57.044 58.100 -0.171 0.000 1.078 192 Y CB 2.001 40.375 38.460 -0.143 0.000 1.203 192 Y HN 0.467 nan 8.280 nan 0.000 0.453 193 S N 1.448 117.157 115.700 0.015 0.000 2.516 193 S HA 0.248 4.718 4.470 0.000 0.000 0.282 193 S C 0.862 175.486 174.600 0.040 0.000 1.286 193 S CA 0.119 58.311 58.200 -0.014 0.000 1.066 193 S CB -0.065 63.266 63.200 0.218 0.000 0.884 193 S HN 0.978 nan 8.310 nan 0.000 0.491 194 G N 3.048 111.858 108.800 0.017 0.000 3.690 194 G HA2 0.235 4.195 3.960 0.000 0.000 0.283 194 G HA3 0.235 4.195 3.960 0.000 0.000 0.283 194 G C -0.467 174.489 174.900 0.093 0.000 1.057 194 G CA -0.296 44.820 45.100 0.027 0.000 0.821 194 G HN 0.675 nan 8.290 nan 0.000 0.526 195 D N -0.407 120.056 120.400 0.104 0.000 2.855 195 D HA 0.183 4.823 4.640 0.000 0.000 0.241 195 D C 0.181 176.498 176.300 0.028 0.000 1.277 195 D CA -0.559 53.498 54.000 0.093 0.000 0.918 195 D CB 1.647 42.537 40.800 0.150 0.000 1.462 195 D HN -0.146 nan 8.370 nan 0.000 0.559 196 D N 2.357 122.742 120.400 -0.025 0.000 2.219 196 D HA -0.084 4.556 4.640 0.000 0.000 0.205 196 D C 1.541 177.784 176.300 -0.096 0.000 0.970 196 D CA 0.772 54.706 54.000 -0.110 0.000 0.851 196 D CB 0.348 41.096 40.800 -0.086 0.000 0.943 196 D HN 0.529 nan 8.370 nan 0.000 0.488 197 A N 0.175 122.977 122.820 -0.030 0.000 2.168 197 A HA 0.001 4.321 4.320 0.000 0.000 0.215 197 A C 1.904 179.475 177.584 -0.021 0.000 1.152 197 A CA 0.475 52.498 52.037 -0.023 0.000 0.716 197 A CB -0.180 18.820 19.000 -0.000 0.000 0.794 197 A HN 0.201 nan 8.150 nan 0.000 0.465 198 L N -0.488 120.740 121.223 0.010 0.000 2.910 198 L HA 0.140 4.480 4.340 0.000 0.000 0.252 198 L C 1.201 178.115 176.870 0.073 0.000 1.195 198 L CA -0.424 54.436 54.840 0.033 0.000 1.003 198 L CB -0.164 41.948 42.059 0.089 0.000 1.328 198 L HN 0.150 nan 8.230 nan 0.000 0.540 199 N N 1.096 119.734 118.700 -0.104 0.000 2.018 199 N HA -0.228 4.512 4.740 0.000 0.000 0.196 199 N C 1.754 177.268 175.510 0.007 0.000 1.043 199 N CA 1.511 54.374 53.050 -0.311 0.000 0.856 199 N CB -0.223 37.612 38.487 -1.087 0.000 1.042 199 N HN 0.213 nan 8.380 nan 0.000 0.423 200 L N 1.606 122.808 121.223 -0.036 0.000 2.017 200 L HA -0.026 4.314 4.340 0.000 0.000 0.208 200 L C -0.978 175.871 176.870 -0.034 0.000 1.073 200 L CA 1.831 56.669 54.840 -0.003 0.000 0.745 200 L CB -1.531 40.551 42.059 0.038 0.000 0.894 200 L HN 0.098 nan 8.230 nan 0.000 0.432 201 P HA -0.183 nan 4.420 nan 0.000 0.216 201 P C 1.175 178.373 177.300 -0.170 0.000 1.150 201 P CA 1.747 64.768 63.100 -0.131 0.000 0.837 201 P CB -0.243 31.328 31.700 -0.214 0.000 0.786 202 W N -0.633 120.650 121.300 -0.029 0.000 2.358 202 W HA -0.092 4.568 4.660 0.000 0.000 0.303 202 W C 2.220 178.682 176.519 -0.095 0.000 1.208 202 W CA 0.446 57.778 57.345 -0.022 0.000 1.274 202 W CB -0.824 28.665 29.460 0.049 0.000 1.138 202 W HN -0.137 nan 8.180 nan 0.000 0.515 203 L N -0.104 121.130 121.223 0.019 0.000 2.042 203 L HA -0.230 4.110 4.340 0.000 0.000 0.210 203 L C 2.455 179.155 176.870 -0.283 0.000 1.076 203 L CA 1.381 55.987 54.840 -0.390 0.000 0.749 203 L CB -0.802 40.580 42.059 -1.129 0.000 0.893 203 L HN -0.023 nan 8.230 nan 0.000 0.432 204 R N -0.661 119.783 120.500 -0.094 0.000 2.127 204 R HA -0.128 4.212 4.340 0.000 0.000 0.238 204 R C 1.966 178.324 176.300 0.096 0.000 1.134 204 R CA 1.103 57.303 56.100 0.165 0.000 0.975 204 R CB -0.141 30.230 30.300 0.119 0.000 0.865 204 R HN 0.300 nan 8.270 nan 0.000 0.447 205 M N -1.329 118.296 119.600 0.042 0.000 2.556 205 M HA 0.180 4.660 4.480 0.000 0.000 0.245 205 M C 1.064 177.406 176.300 0.071 0.000 1.128 205 M CA 0.770 56.088 55.300 0.030 0.000 1.069 205 M CB 0.717 33.308 32.600 -0.014 0.000 1.469 205 M HN 0.447 nan 8.290 nan 0.000 0.494 206 G N 0.084 108.936 108.800 0.086 0.000 2.192 206 G HA2 -0.080 3.880 3.960 0.000 0.000 0.193 206 G HA3 -0.080 3.880 3.960 0.000 0.000 0.193 206 G C 0.333 175.249 174.900 0.026 0.000 0.999 206 G CA -0.056 45.077 45.100 0.055 0.000 0.659 206 G HN 0.713 nan 8.290 nan 0.000 0.503 207 A N 0.221 123.079 122.820 0.062 0.000 2.520 207 A HA 0.589 4.909 4.320 0.000 0.000 0.235 207 A C 1.558 179.040 177.584 -0.171 0.000 1.065 207 A CA 1.639 53.664 52.037 -0.020 0.000 0.764 207 A CB 0.278 19.327 19.000 0.082 0.000 1.002 207 A HN 0.658 nan 8.150 nan 0.000 0.502 208 T N 0.840 115.177 114.554 -0.362 0.000 2.942 208 T HA 0.390 4.740 4.350 0.000 0.000 0.265 208 T C 1.040 175.447 174.700 -0.488 0.000 1.062 208 T CA 1.435 63.263 62.100 -0.454 0.000 1.139 208 T CB -0.121 68.344 68.868 -0.670 0.000 0.883 208 T HN 1.456 nan 8.240 nan 0.000 0.468 209 G N 0.079 108.552 108.800 -0.546 0.000 2.356 209 G HA2 0.446 4.406 3.960 0.000 0.000 0.281 209 G HA3 0.446 4.406 3.960 0.000 0.000 0.281 209 G C -2.113 172.791 174.900 0.007 0.000 1.246 209 G CA -0.919 43.926 45.100 -0.426 0.000 0.889 209 G HN 0.047 nan 8.290 nan 0.000 0.486 210 F N 0.173 120.210 119.950 0.144 0.000 2.520 210 F HA 0.721 5.248 4.527 0.000 0.000 0.322 210 F C 0.214 176.075 175.800 0.101 0.000 1.103 210 F CA -1.758 56.307 58.000 0.108 0.000 0.926 210 F CB 1.935 40.960 39.000 0.042 0.000 1.154 210 F HN 0.229 nan 8.300 nan 0.000 0.453 211 I N 2.233 122.931 120.570 0.214 0.000 2.371 211 I HA 0.290 4.460 4.170 0.000 0.000 0.282 211 I C -0.075 176.047 176.117 0.008 0.000 1.031 211 I CA -0.197 61.108 61.300 0.007 0.000 1.180 211 I CB 1.163 39.055 38.000 -0.179 0.000 1.336 211 I HN 0.507 nan 8.210 nan 0.000 0.467 212 S N 3.999 119.712 115.700 0.022 0.000 2.578 212 S HA 0.545 5.015 4.470 0.000 0.000 0.301 212 S C 0.677 175.277 174.600 0.000 0.000 1.091 212 S CA -0.596 57.613 58.200 0.014 0.000 1.032 212 S CB 1.946 65.175 63.200 0.049 0.000 1.064 212 S HN 0.324 nan 8.310 nan 0.000 0.508 213 V N 4.715 124.654 119.914 0.041 0.000 2.672 213 V HA 0.041 4.161 4.120 0.000 0.000 0.242 213 V C 2.007 178.212 176.094 0.185 0.000 1.059 213 V CA 1.307 63.692 62.300 0.141 0.000 1.081 213 V CB -0.570 31.323 31.823 0.116 0.000 0.752 213 V HN 0.920 nan 8.190 nan 0.000 0.472 214 I N -0.097 120.524 120.570 0.086 0.000 3.001 214 I HA 0.064 4.234 4.170 0.000 0.000 0.268 214 I C 2.155 178.316 176.117 0.073 0.000 1.267 214 I CA 1.330 62.678 61.300 0.079 0.000 1.472 214 I CB -0.491 37.529 38.000 0.033 0.000 1.089 214 I HN 0.116 nan 8.210 nan 0.000 0.468 215 A N 0.957 123.799 122.820 0.036 0.000 2.125 215 A HA -0.183 4.137 4.320 0.000 0.000 0.219 215 A C 1.854 179.429 177.584 -0.014 0.000 1.156 215 A CA 1.488 53.529 52.037 0.007 0.000 0.671 215 A CB -1.237 17.752 19.000 -0.018 0.000 0.794 215 A HN 0.631 nan 8.150 nan 0.000 0.459 216 H N -0.414 118.679 119.070 0.037 0.000 2.390 216 H HA -0.094 4.462 4.556 0.000 0.000 0.298 216 H C 1.601 176.975 175.328 0.077 0.000 1.106 216 H CA 2.154 58.233 56.048 0.053 0.000 1.297 216 H CB -0.044 29.738 29.762 0.033 0.000 1.375 216 H HN 0.467 nan 8.280 nan 0.000 0.509 217 L N -2.114 119.215 121.223 0.176 0.000 2.575 217 L HA 0.345 4.685 4.340 0.000 0.000 0.228 217 L C 1.246 178.173 176.870 0.095 0.000 1.075 217 L CA 0.461 55.379 54.840 0.131 0.000 0.867 217 L CB 0.623 42.739 42.059 0.096 0.000 1.097 217 L HN 0.123 nan 8.230 nan 0.000 0.485 218 A N -0.415 122.448 122.820 0.072 0.000 2.585 218 A HA 0.642 4.962 4.320 0.000 0.000 0.281 218 A C 1.507 179.116 177.584 0.042 0.000 0.945 218 A CA 0.405 52.473 52.037 0.052 0.000 1.031 218 A CB 0.032 19.060 19.000 0.048 0.000 1.221 218 A HN 0.117 nan 8.150 nan 0.000 0.496 219 A N 0.105 122.939 122.820 0.023 0.000 1.908 219 A HA 0.076 4.396 4.320 0.000 0.000 0.218 219 A C 2.239 179.828 177.584 0.010 0.000 1.181 219 A CA 2.306 54.347 52.037 0.007 0.000 0.627 219 A CB -0.975 17.998 19.000 -0.045 0.000 0.818 219 A HN 1.050 nan 8.150 nan 0.000 0.445 220 G N -1.008 107.790 108.800 -0.003 0.000 2.440 220 G HA2 -0.251 3.709 3.960 0.000 0.000 0.218 220 G HA3 -0.251 3.709 3.960 0.000 0.000 0.218 220 G C 1.619 176.535 174.900 0.026 0.000 1.154 220 G CA 1.029 46.130 45.100 0.002 0.000 0.767 220 G HN 0.651 nan 8.290 nan 0.000 0.552 221 Q N -0.311 119.512 119.800 0.039 0.000 2.119 221 Q HA 0.076 4.416 4.340 0.000 0.000 0.201 221 Q C 2.693 178.743 176.000 0.082 0.000 0.972 221 Q CA 0.756 56.590 55.803 0.053 0.000 0.847 221 Q CB -0.217 28.551 28.738 0.049 0.000 0.903 221 Q HN 0.451 nan 8.270 nan 0.000 0.433 222 L N 0.192 121.477 121.223 0.103 0.000 2.056 222 L HA -0.161 4.179 4.340 0.000 0.000 0.207 222 L C 2.551 179.512 176.870 0.151 0.000 1.078 222 L CA 0.763 55.718 54.840 0.190 0.000 0.749 222 L CB -0.437 41.774 42.059 0.253 0.000 0.901 222 L HN 0.146 nan 8.230 nan 0.000 0.433 223 R N 1.186 121.731 120.500 0.075 0.000 2.094 223 R HA -0.214 4.126 4.340 0.000 0.000 0.239 223 R C 2.019 178.339 176.300 0.034 0.000 1.137 223 R CA 1.878 57.995 56.100 0.027 0.000 0.943 223 R CB -0.542 29.761 30.300 0.005 0.000 0.850 223 R HN 0.404 nan 8.270 nan 0.000 0.433 224 E N -0.015 120.214 120.200 0.047 0.000 2.110 224 E HA -0.187 4.163 4.350 0.000 0.000 0.193 224 E C 2.065 178.710 176.600 0.075 0.000 0.988 224 E CA 1.270 57.699 56.400 0.049 0.000 0.804 224 E CB -0.263 29.463 29.700 0.044 0.000 0.745 224 E HN 0.338 nan 8.360 nan 0.000 0.458 225 L N 0.772 122.060 121.223 0.109 0.000 2.017 225 L HA -0.209 4.131 4.340 0.000 0.000 0.208 225 L C 2.257 179.225 176.870 0.164 0.000 1.073 225 L CA 1.177 56.112 54.840 0.158 0.000 0.745 225 L CB -0.077 42.109 42.059 0.212 0.000 0.894 225 L HN 0.168 nan 8.230 nan 0.000 0.432 226 L N -0.879 120.397 121.223 0.089 0.000 2.083 226 L HA -0.219 4.121 4.340 0.000 0.000 0.209 226 L C 2.807 179.708 176.870 0.052 0.000 1.083 226 L CA 1.442 56.275 54.840 -0.011 0.000 0.752 226 L CB -0.475 41.467 42.059 -0.195 0.000 0.899 226 L HN 0.337 nan 8.230 nan 0.000 0.433 227 S N -0.489 115.235 115.700 0.040 0.000 2.387 227 S HA -0.105 4.365 4.470 0.000 0.000 0.226 227 S C 2.084 176.713 174.600 0.049 0.000 1.026 227 S CA 1.054 59.272 58.200 0.031 0.000 0.972 227 S CB -0.005 63.203 63.200 0.014 0.000 0.814 227 S HN 0.408 nan 8.310 nan 0.000 0.477 228 A N 0.417 123.280 122.820 0.071 0.000 1.897 228 A HA 0.116 4.436 4.320 0.000 0.000 0.215 228 A C 1.946 179.565 177.584 0.059 0.000 1.181 228 A CA 1.155 53.224 52.037 0.054 0.000 0.620 228 A CB -1.086 17.949 19.000 0.058 0.000 0.821 228 A HN 0.631 nan 8.150 nan 0.000 0.443 229 F N 1.168 121.124 119.950 0.010 0.000 2.095 229 F HA -0.099 4.428 4.527 0.000 0.000 0.298 229 F C 2.374 178.170 175.800 -0.007 0.000 1.104 229 F CA 1.761 59.768 58.000 0.011 0.000 1.232 229 F CB -0.513 38.504 39.000 0.029 0.000 0.987 229 F HN 0.238 nan 8.300 nan 0.000 0.475 230 G N -1.132 107.798 108.800 0.217 0.000 2.432 230 G HA2 -0.286 3.674 3.960 0.000 0.000 0.219 230 G HA3 -0.286 3.674 3.960 0.000 0.000 0.219 230 G C 1.656 176.555 174.900 -0.002 0.000 1.135 230 G CA 1.029 46.197 45.100 0.114 0.000 0.767 230 G HN 0.506 nan 8.290 nan 0.000 0.550 231 S N -0.939 114.745 115.700 -0.026 0.000 2.496 231 S HA 0.360 4.830 4.470 0.000 0.000 0.224 231 S C 1.854 176.399 174.600 -0.092 0.000 0.996 231 S CA 1.070 59.241 58.200 -0.048 0.000 0.927 231 S CB 0.052 63.233 63.200 -0.033 0.000 0.774 231 S HN 1.506 nan 8.310 nan 0.000 0.524 232 G N 1.005 109.705 108.800 -0.166 0.000 2.184 232 G HA2 -0.198 3.762 3.960 0.000 0.000 0.206 232 G HA3 -0.198 3.762 3.960 0.000 0.000 0.206 232 G C -0.101 174.679 174.900 -0.199 0.000 0.995 232 G CA 0.023 44.992 45.100 -0.218 0.000 0.651 232 G HN 0.534 nan 8.290 nan 0.000 0.511 233 D N 1.365 121.679 120.400 -0.143 0.000 2.688 233 D HA 0.365 5.005 4.640 0.000 0.000 0.228 233 D C 2.039 178.280 176.300 -0.099 0.000 1.116 233 D CA -0.365 53.580 54.000 -0.093 0.000 1.023 233 D CB -0.742 40.033 40.800 -0.042 0.000 1.100 233 D HN 0.466 nan 8.370 nan 0.000 0.487 234 I N 0.517 120.984 120.570 -0.171 0.000 2.361 234 I HA -0.209 3.961 4.170 0.000 0.000 0.251 234 I C 2.398 178.517 176.117 0.002 0.000 1.133 234 I CA 0.698 61.922 61.300 -0.126 0.000 1.413 234 I CB -0.278 37.611 38.000 -0.186 0.000 1.073 234 I HN 0.219 nan 8.210 nan 0.000 0.424 235 A N 1.046 123.858 122.820 -0.014 0.000 1.883 235 A HA -0.216 4.104 4.320 0.000 0.000 0.217 235 A C 2.448 180.048 177.584 0.028 0.000 1.186 235 A CA 2.628 54.671 52.037 0.009 0.000 0.624 235 A CB -1.207 17.791 19.000 -0.003 0.000 0.822 235 A HN 0.394 nan 8.150 nan 0.000 0.444 236 T N 0.119 114.688 114.554 0.025 0.000 2.788 236 T HA -0.002 4.348 4.350 0.000 0.000 0.268 236 T C 2.186 176.929 174.700 0.072 0.000 1.044 236 T CA 1.504 63.628 62.100 0.040 0.000 1.139 236 T CB -0.421 68.464 68.868 0.029 0.000 0.867 236 T HN 0.610 nan 8.240 nan 0.000 0.454 237 A N 1.695 124.579 122.820 0.106 0.000 1.877 237 A HA -0.119 4.201 4.320 0.000 0.000 0.216 237 A C 2.292 179.964 177.584 0.147 0.000 1.186 237 A CA 1.778 53.921 52.037 0.176 0.000 0.620 237 A CB -0.589 18.617 19.000 0.343 0.000 0.822 237 A HN 0.421 nan 8.150 nan 0.000 0.443 238 R N -0.126 120.449 120.500 0.125 0.000 2.073 238 R HA -0.193 4.147 4.340 0.000 0.000 0.234 238 R C 2.272 178.610 176.300 0.063 0.000 1.134 238 R CA 2.030 58.184 56.100 0.091 0.000 0.952 238 R CB -0.300 30.044 30.300 0.073 0.000 0.850 238 R HN 0.526 nan 8.270 nan 0.000 0.433 239 K N 0.509 120.941 120.400 0.054 0.000 2.020 239 K HA -0.163 4.157 4.320 0.000 0.000 0.212 239 K C 2.057 178.683 176.600 0.044 0.000 1.050 239 K CA 2.059 58.370 56.287 0.041 0.000 0.929 239 K CB -0.208 32.313 32.500 0.035 0.000 0.714 239 K HN 0.221 nan 8.250 nan 0.000 0.443 240 I N 0.996 121.600 120.570 0.056 0.000 2.208 240 I HA -0.303 3.867 4.170 0.000 0.000 0.245 240 I C 2.270 178.418 176.117 0.051 0.000 1.097 240 I CA 1.469 62.803 61.300 0.057 0.000 1.363 240 I CB -0.460 37.584 38.000 0.075 0.000 1.051 240 I HN 0.353 nan 8.210 nan 0.000 0.413 241 N N 1.336 120.070 118.700 0.056 0.000 2.120 241 N HA -0.162 4.578 4.740 0.000 0.000 0.188 241 N C 1.785 177.309 175.510 0.023 0.000 1.024 241 N CA 1.432 54.504 53.050 0.037 0.000 0.852 241 N CB -0.142 38.372 38.487 0.044 0.000 1.003 241 N HN 0.273 nan 8.380 nan 0.000 0.424 242 I N -0.033 120.553 120.570 0.027 0.000 2.252 242 I HA -0.193 3.977 4.170 0.000 0.000 0.245 242 I C 2.200 178.328 176.117 0.018 0.000 1.102 242 I CA 0.992 62.304 61.300 0.020 0.000 1.385 242 I CB -0.310 37.703 38.000 0.021 0.000 1.064 242 I HN 0.213 nan 8.210 nan 0.000 0.414 243 A N 0.424 123.258 122.820 0.023 0.000 1.933 243 A HA -0.153 4.167 4.320 0.000 0.000 0.218 243 A C 2.161 179.756 177.584 0.020 0.000 1.175 243 A CA 1.870 53.920 52.037 0.021 0.000 0.628 243 A CB -0.861 18.154 19.000 0.025 0.000 0.814 243 A HN 0.393 nan 8.150 nan 0.000 0.444 244 V N -3.470 116.455 119.914 0.019 0.000 3.623 244 V HA 0.433 4.553 4.120 0.000 0.000 0.271 244 V C 2.023 178.122 176.094 0.008 0.000 1.248 244 V CA 0.711 63.020 62.300 0.016 0.000 1.156 244 V CB -1.047 30.786 31.823 0.017 0.000 0.870 244 V HN 0.463 nan 8.190 nan 0.000 0.453 245 A N 1.481 124.306 122.820 0.007 0.000 1.948 245 A HA -0.056 4.264 4.320 0.000 0.000 0.220 245 A C 0.653 178.240 177.584 0.005 0.000 1.177 245 A CA 2.219 54.258 52.037 0.004 0.000 0.636 245 A CB -1.828 17.174 19.000 0.005 0.000 0.815 245 A HN 0.640 nan 8.150 nan 0.000 0.449 246 P HA -0.066 nan 4.420 nan 0.000 0.218 246 P C 0.588 177.894 177.300 0.010 0.000 1.148 246 P CA 0.711 63.816 63.100 0.009 0.000 0.822 246 P CB -0.140 31.566 31.700 0.011 0.000 0.784 250 A N 1.936 124.761 122.820 0.008 0.000 1.930 250 A HA 0.011 4.331 4.320 0.000 0.000 0.217 250 A C 2.084 179.673 177.584 0.008 0.000 1.175 250 A CA 1.260 53.302 52.037 0.007 0.000 0.627 250 A CB -0.441 18.564 19.000 0.008 0.000 0.815 250 A HN 0.158 nan 8.150 nan 0.000 0.443 251 M N 0.080 119.686 119.600 0.011 0.000 2.082 251 M HA -0.158 4.322 4.480 0.000 0.000 0.258 251 M C 2.334 178.642 176.300 0.013 0.000 1.069 251 M CA 1.955 57.263 55.300 0.013 0.000 1.102 251 M CB -1.206 31.404 32.600 0.017 0.000 1.336 251 M HN 0.454 nan 8.290 nan 0.000 0.404 252 S N -0.311 115.396 115.700 0.012 0.000 2.383 252 S HA -0.065 4.405 4.470 0.000 0.000 0.227 252 S C 1.849 176.454 174.600 0.009 0.000 1.026 252 S CA 0.855 59.062 58.200 0.012 0.000 0.981 252 S CB -0.212 62.996 63.200 0.012 0.000 0.818 252 S HN 0.435 nan 8.310 nan 0.000 0.472 253 R N 0.606 121.110 120.500 0.007 0.000 2.073 253 R HA 0.021 4.361 4.340 0.000 0.000 0.234 253 R C 1.857 178.160 176.300 0.004 0.000 1.134 253 R CA 1.193 57.296 56.100 0.005 0.000 0.952 253 R CB -0.350 29.953 30.300 0.004 0.000 0.850 253 R HN 0.378 nan 8.270 nan 0.000 0.433 254 L N -1.160 120.065 121.223 0.003 0.000 2.575 254 L HA 0.278 4.618 4.340 0.000 0.000 0.228 254 L C 0.841 177.712 176.870 0.001 0.000 1.075 254 L CA 0.159 55.000 54.840 0.000 0.000 0.867 254 L CB 0.137 42.195 42.059 -0.002 0.000 1.097 254 L HN 0.339 nan 8.230 nan 0.000 0.485 255 G N -0.026 108.777 108.800 0.005 0.000 2.785 255 G HA2 -0.189 3.771 3.960 0.000 0.000 0.685 255 G HA3 -0.189 3.771 3.960 0.000 0.000 0.685 255 G C 0.714 175.617 174.900 0.005 0.000 1.480 255 G CA -0.358 44.747 45.100 0.008 0.000 0.915 255 G HN 0.271 nan 8.290 nan 0.000 0.576 256 G N -0.872 107.936 108.800 0.013 0.000 2.442 256 G HA2 0.060 4.020 3.960 0.000 0.000 0.219 256 G HA3 0.060 4.020 3.960 0.000 0.000 0.219 256 G C 1.876 176.764 174.900 -0.020 0.000 1.141 256 G CA 2.294 47.402 45.100 0.013 0.000 0.763 256 G HN 1.324 nan 8.290 nan 0.000 0.554 257 V N 0.586 120.490 119.914 -0.017 0.000 2.323 257 V HA -0.128 3.992 4.120 0.000 0.000 0.244 257 V C 3.127 179.194 176.094 -0.045 0.000 1.041 257 V CA 2.269 64.549 62.300 -0.034 0.000 1.025 257 V CB -0.805 31.015 31.823 -0.005 0.000 0.656 257 V HN 0.359 nan 8.190 nan 0.000 0.451 258 T N 0.550 115.089 114.554 -0.025 0.000 2.746 258 T HA -0.197 4.153 4.350 0.000 0.000 0.267 258 T C 1.898 176.576 174.700 -0.036 0.000 1.039 258 T CA 2.021 64.108 62.100 -0.023 0.000 1.142 258 T CB -0.307 68.554 68.868 -0.012 0.000 0.866 258 T HN 0.380 nan 8.240 nan 0.000 0.444 259 L N 0.595 121.797 121.223 -0.035 0.000 2.027 259 L HA -0.090 4.250 4.340 0.000 0.000 0.206 259 L C 2.496 179.326 176.870 -0.068 0.000 1.074 259 L CA 1.443 56.262 54.840 -0.034 0.000 0.745 259 L CB -0.362 41.689 42.059 -0.014 0.000 0.898 259 L HN 0.130 nan 8.230 nan 0.000 0.433 260 S N -0.177 115.445 115.700 -0.130 0.000 2.368 260 S HA -0.146 4.324 4.470 0.000 0.000 0.224 260 S C 1.874 176.333 174.600 -0.234 0.000 1.029 260 S CA 1.357 59.394 58.200 -0.273 0.000 0.988 260 S CB -0.190 62.626 63.200 -0.640 0.000 0.838 260 S HN 0.423 nan 8.310 nan 0.000 0.462 261 K N 1.311 121.608 120.400 -0.172 0.000 2.103 261 K HA 0.099 4.419 4.320 0.000 0.000 0.204 261 K C 2.373 178.931 176.600 -0.071 0.000 1.052 261 K CA 1.047 57.264 56.287 -0.117 0.000 0.945 261 K CB -0.249 32.204 32.500 -0.079 0.000 0.722 261 K HN 0.324 nan 8.250 nan 0.000 0.443 262 A N 1.237 124.024 122.820 -0.054 0.000 1.929 262 A HA -0.025 4.295 4.320 0.000 0.000 0.216 262 A C 2.393 179.960 177.584 -0.029 0.000 1.176 262 A CA 1.666 53.683 52.037 -0.033 0.000 0.628 262 A CB -0.904 18.083 19.000 -0.022 0.000 0.816 262 A HN 0.389 nan 8.150 nan 0.000 0.444 263 G N -0.304 108.477 108.800 -0.031 0.000 2.408 263 G HA2 -0.091 3.869 3.960 0.000 0.000 0.217 263 G HA3 -0.091 3.869 3.960 0.000 0.000 0.217 263 G C 1.547 176.440 174.900 -0.011 0.000 1.150 263 G CA 0.880 45.973 45.100 -0.012 0.000 0.776 263 G HN 0.403 nan 8.290 nan 0.000 0.542 264 L N -0.123 121.083 121.223 -0.028 0.000 2.046 264 L HA -0.045 4.295 4.340 0.000 0.000 0.208 264 L C 2.939 179.782 176.870 -0.044 0.000 1.077 264 L CA 1.405 56.226 54.840 -0.032 0.000 0.747 264 L CB -0.319 41.712 42.059 -0.047 0.000 0.896 264 L HN 0.222 nan 8.230 nan 0.000 0.432 265 R N 0.560 121.035 120.500 -0.040 0.000 2.081 265 R HA -0.182 4.158 4.340 0.000 0.000 0.235 265 R C 2.303 178.588 176.300 -0.026 0.000 1.131 265 R CA 1.431 57.511 56.100 -0.034 0.000 0.960 265 R CB -0.291 29.993 30.300 -0.027 0.000 0.856 265 R HN 0.295 nan 8.270 nan 0.000 0.436 266 L N 0.529 121.741 121.223 -0.018 0.000 2.131 266 L HA -0.173 4.167 4.340 0.000 0.000 0.210 266 L C 2.214 179.078 176.870 -0.010 0.000 1.092 266 L CA 1.394 56.228 54.840 -0.011 0.000 0.759 266 L CB -0.204 41.853 42.059 -0.004 0.000 0.903 266 L HN 0.365 nan 8.230 nan 0.000 0.435 267 Q N -0.645 119.146 119.800 -0.014 0.000 2.403 267 Q HA 0.067 4.407 4.340 0.000 0.000 0.203 267 Q C 1.220 177.196 176.000 -0.040 0.000 0.932 267 Q CA 0.541 56.336 55.803 -0.015 0.000 0.945 267 Q CB 0.518 29.255 28.738 -0.002 0.000 1.045 267 Q HN 0.601 nan 8.270 nan 0.000 0.511 268 G N 1.261 110.034 108.800 -0.044 0.000 2.141 268 G HA2 -0.235 3.725 3.960 0.000 0.000 0.231 268 G HA3 -0.235 3.725 3.960 0.000 0.000 0.231 268 G C 0.011 174.865 174.900 -0.076 0.000 0.984 268 G CA -0.300 44.770 45.100 -0.051 0.000 0.660 268 G HN 0.299 nan 8.290 nan 0.000 0.525 269 I N 1.730 122.244 120.570 -0.094 0.000 2.502 269 I HA 0.263 4.433 4.170 0.000 0.000 0.276 269 I C -0.415 175.657 176.117 -0.074 0.000 1.057 269 I CA -0.741 60.492 61.300 -0.112 0.000 1.163 269 I CB 1.376 39.258 38.000 -0.197 0.000 1.288 269 I HN 0.054 nan 8.210 nan 0.000 0.479 270 D N 5.669 126.036 120.400 -0.055 0.000 2.339 270 D HA 0.104 4.744 4.640 0.000 0.000 0.256 270 D C 0.698 176.972 176.300 -0.043 0.000 1.214 270 D CA 0.092 54.067 54.000 -0.041 0.000 0.877 270 D CB 1.765 42.549 40.800 -0.027 0.000 1.111 270 D HN 0.375 nan 8.370 nan 0.000 0.478 271 V N 1.571 121.455 119.914 -0.050 0.000 3.085 271 V HA 0.505 4.625 4.120 0.000 0.000 0.345 271 V C 0.873 176.935 176.094 -0.054 0.000 1.397 271 V CA 0.416 62.675 62.300 -0.068 0.000 1.165 271 V CB -0.272 31.493 31.823 -0.097 0.000 1.153 271 V HN 0.756 nan 8.190 nan 0.000 0.495 272 G N 0.992 109.784 108.800 -0.012 0.000 2.750 272 G HA2 -0.153 3.807 3.960 0.000 0.000 0.228 272 G HA3 -0.153 3.807 3.960 0.000 0.000 0.228 272 G C -0.858 174.070 174.900 0.048 0.000 1.367 272 G CA 0.191 45.312 45.100 0.035 0.000 0.871 272 G HN 0.573 nan 8.290 nan 0.000 0.560 273 D N 0.889 121.349 120.400 0.102 0.000 2.384 273 D HA 0.683 5.323 4.640 0.000 0.000 0.250 273 D C -2.074 174.339 176.300 0.189 0.000 1.029 273 D CA -0.996 53.061 54.000 0.095 0.000 0.990 273 D CB 1.112 41.947 40.800 0.057 0.000 1.175 273 D HN 0.283 nan 8.370 nan 0.000 0.532 274 P HA 0.279 nan 4.420 nan 0.000 0.274 274 P C -0.429 176.922 177.300 0.085 0.000 1.246 274 P CA -0.356 62.846 63.100 0.171 0.000 0.795 274 P CB 0.743 32.490 31.700 0.079 0.000 1.006 275 R N 0.869 121.384 120.500 0.025 0.000 2.357 275 R HA 0.351 4.691 4.340 0.000 0.000 0.296 275 R C 0.118 176.382 176.300 -0.060 0.000 1.052 275 R CA -0.828 55.200 56.100 -0.119 0.000 0.988 275 R CB 0.136 30.268 30.300 -0.280 0.000 1.025 275 R HN 0.460 nan 8.270 nan 0.000 0.469 276 L N 4.724 125.908 121.223 -0.065 0.000 2.529 276 L HA -0.032 4.308 4.340 0.000 0.000 0.287 276 L C -0.845 175.994 176.870 -0.052 0.000 1.241 276 L CA -0.690 54.121 54.840 -0.048 0.000 0.857 276 L CB 0.390 42.420 42.059 -0.048 0.000 1.113 276 L HN 0.551 nan 8.230 nan 0.000 0.504 277 P HA -0.034 nan 4.420 nan 0.000 0.245 277 P C -0.082 177.202 177.300 -0.027 0.000 1.212 277 P CA 0.330 63.409 63.100 -0.035 0.000 0.774 277 P CB 0.306 31.983 31.700 -0.039 0.000 0.999 278 Q N 0.850 120.637 119.800 -0.022 0.000 2.417 278 Q HA 0.312 4.652 4.340 0.000 0.000 0.241 278 Q C 0.356 176.353 176.000 -0.005 0.000 1.008 278 Q CA -0.152 55.645 55.803 -0.009 0.000 0.901 278 Q CB 1.415 30.157 28.738 0.005 0.000 1.259 278 Q HN 0.037 nan 8.270 nan 0.000 0.489 279 V N -2.620 117.294 119.914 -0.001 0.000 2.925 279 V HA 0.886 5.006 4.120 0.000 0.000 0.311 279 V C -0.460 175.636 176.094 0.003 0.000 1.104 279 V CA -1.381 60.918 62.300 -0.001 0.000 0.954 279 V CB 1.596 33.416 31.823 -0.005 0.000 1.022 279 V HN 0.824 nan 8.190 nan 0.000 0.427 280 A N 2.387 125.209 122.820 0.005 0.000 2.407 280 A HA 0.798 5.118 4.320 0.000 0.000 0.248 280 A C 0.829 178.412 177.584 -0.001 0.000 1.082 280 A CA 0.201 52.240 52.037 0.004 0.000 0.785 280 A CB 0.260 19.264 19.000 0.006 0.000 1.020 280 A HN 2.320 nan 8.150 nan 0.000 0.489 281 A N 1.976 124.794 122.820 -0.004 0.000 2.498 281 A HA 0.487 4.807 4.320 0.000 0.000 0.239 281 A C 1.072 178.654 177.584 -0.003 0.000 1.068 281 A CA 0.496 52.530 52.037 -0.005 0.000 0.766 281 A CB -0.526 18.470 19.000 -0.007 0.000 1.003 281 A HN 1.609 nan 8.150 nan 0.000 0.497 282 T N 0.565 115.117 114.554 -0.003 0.000 2.813 282 T HA 0.343 4.693 4.350 0.000 0.000 0.297 282 T C -1.817 172.882 174.700 -0.002 0.000 1.036 282 T CA -1.029 61.069 62.100 -0.002 0.000 1.044 282 T CB 0.408 69.275 68.868 -0.002 0.000 0.993 282 T HN 0.346 nan 8.240 nan 0.000 0.535 283 P HA -0.126 nan 4.420 nan 0.000 0.216 283 P C 1.494 178.793 177.300 -0.001 0.000 1.153 283 P CA 1.286 64.385 63.100 -0.002 0.000 0.858 283 P CB 0.051 31.750 31.700 -0.001 0.000 0.789 284 E N -0.312 119.887 120.200 -0.001 0.000 2.110 284 E HA -0.239 4.111 4.350 0.000 0.000 0.193 284 E C 1.967 178.567 176.600 -0.000 0.000 0.988 284 E CA 1.083 57.482 56.400 -0.000 0.000 0.804 284 E CB -0.254 29.446 29.700 -0.000 0.000 0.745 284 E HN 0.296 nan 8.360 nan 0.000 0.458 285 Q N 0.012 119.811 119.800 -0.001 0.000 2.167 285 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 285 Q C 2.284 178.283 176.000 -0.001 0.000 0.970 285 Q CA 1.159 56.961 55.803 -0.001 0.000 0.855 285 Q CB -0.003 28.734 28.738 -0.002 0.000 0.911 285 Q HN 0.413 nan 8.270 nan 0.000 0.438 286 I N 1.056 121.625 120.570 -0.002 0.000 2.226 286 I HA -0.272 3.898 4.170 0.000 0.000 0.245 286 I C 1.536 177.653 176.117 -0.001 0.000 1.100 286 I CA 1.019 62.317 61.300 -0.003 0.000 1.374 286 I CB -0.174 37.824 38.000 -0.004 0.000 1.057 286 I HN 0.133 nan 8.210 nan 0.000 0.413 287 D N 1.008 121.408 120.400 -0.000 0.000 2.117 287 D HA -0.124 4.516 4.640 0.000 0.000 0.198 287 D C 2.271 178.572 176.300 0.002 0.000 0.982 287 D CA 1.525 55.526 54.000 0.001 0.000 0.828 287 D CB -0.178 40.623 40.800 0.001 0.000 0.967 287 D HN 0.337 nan 8.370 nan 0.000 0.464 288 A N 0.702 123.523 122.820 0.002 0.000 1.930 288 A HA -0.124 4.196 4.320 0.000 0.000 0.217 288 A C 2.105 179.691 177.584 0.003 0.000 1.175 288 A CA 0.836 52.874 52.037 0.003 0.000 0.627 288 A CB -0.563 18.439 19.000 0.002 0.000 0.815 288 A HN 0.224 nan 8.150 nan 0.000 0.443 289 L N -0.146 121.079 121.223 0.002 0.000 2.027 289 L HA -0.021 4.319 4.340 0.000 0.000 0.206 289 L C 2.654 179.527 176.870 0.005 0.000 1.074 289 L CA 2.147 56.989 54.840 0.003 0.000 0.745 289 L CB -1.008 41.052 42.059 0.001 0.000 0.898 289 L HN 0.334 nan 8.230 nan 0.000 0.433 290 A N -0.411 122.412 122.820 0.004 0.000 1.940 290 A HA -0.158 4.162 4.320 0.000 0.000 0.219 290 A C 2.444 180.032 177.584 0.007 0.000 1.176 290 A CA 1.986 54.027 52.037 0.006 0.000 0.631 290 A CB -1.166 17.836 19.000 0.004 0.000 0.814 290 A HN 0.587 nan 8.150 nan 0.000 0.446 291 A N -0.326 122.498 122.820 0.006 0.000 1.930 291 A HA -0.146 4.174 4.320 0.000 0.000 0.217 291 A C 1.774 179.363 177.584 0.009 0.000 1.175 291 A CA 1.764 53.805 52.037 0.007 0.000 0.627 291 A CB -0.451 18.552 19.000 0.006 0.000 0.815 291 A HN 0.471 nan 8.150 nan 0.000 0.443 292 D N -0.328 120.078 120.400 0.009 0.000 2.117 292 D HA -0.097 4.543 4.640 0.000 0.000 0.198 292 D C 2.050 178.358 176.300 0.013 0.000 0.982 292 D CA 1.320 55.326 54.000 0.010 0.000 0.828 292 D CB -0.330 40.476 40.800 0.010 0.000 0.967 292 D HN 0.487 nan 8.370 nan 0.000 0.464 293 M N 0.086 119.694 119.600 0.014 0.000 2.117 293 M HA -0.117 4.363 4.480 0.000 0.000 0.262 293 M C 2.339 178.650 176.300 0.018 0.000 1.065 293 M CA 1.094 56.405 55.300 0.018 0.000 1.114 293 M CB -0.119 32.493 32.600 0.019 0.000 1.361 293 M HN -0.115 nan 8.290 nan 0.000 0.408 294 R N 0.678 121.187 120.500 0.015 0.000 2.080 294 R HA -0.151 4.189 4.340 0.000 0.000 0.236 294 R C 2.226 178.535 176.300 0.014 0.000 1.137 294 R CA 1.863 57.972 56.100 0.014 0.000 0.943 294 R CB -0.373 29.933 30.300 0.011 0.000 0.846 294 R HN 0.371 nan 8.270 nan 0.000 0.431 295 A N 0.302 123.130 122.820 0.013 0.000 1.978 295 A HA -0.108 4.212 4.320 0.000 0.000 0.220 295 A C 2.078 179.671 177.584 0.015 0.000 1.170 295 A CA 1.769 53.813 52.037 0.013 0.000 0.636 295 A CB -0.559 18.448 19.000 0.011 0.000 0.810 295 A HN 0.532 nan 8.150 nan 0.000 0.448 296 A N -1.521 121.309 122.820 0.017 0.000 2.307 296 A HA 0.433 4.753 4.320 0.000 0.000 0.218 296 A C 1.074 178.671 177.584 0.023 0.000 1.228 296 A CA 0.903 52.952 52.037 0.020 0.000 0.857 296 A CB -0.570 18.443 19.000 0.021 0.000 0.897 296 A HN 1.001 nan 8.150 nan 0.000 0.495 297 S N -1.933 113.780 115.700 0.021 0.000 3.635 297 S HA -0.189 4.282 4.470 0.000 0.000 0.328 297 S C 0.722 175.339 174.600 0.027 0.000 1.135 297 S CA 0.945 59.158 58.200 0.023 0.000 0.942 297 S CB -2.525 60.688 63.200 0.022 0.000 0.930 297 S HN 1.695 nan 8.310 nan 0.000 0.512 298 V N -3.037 116.895 119.914 0.030 0.000 3.276 298 V HA 0.779 4.899 4.120 0.000 0.000 0.319 298 V C -0.059 176.056 176.094 0.034 0.000 1.427 298 V CA -0.139 62.183 62.300 0.037 0.000 1.102 298 V CB 0.834 32.684 31.823 0.045 0.000 1.020 298 V HN 0.371 nan 8.190 nan 0.000 0.456 299 L N 0.634 121.873 121.223 0.026 0.000 2.505 299 L HA 0.631 4.971 4.340 0.000 0.000 0.259 299 L C -0.064 176.817 176.870 0.017 0.000 0.952 299 L CA -0.546 54.306 54.840 0.021 0.000 0.840 299 L CB 2.438 44.507 42.059 0.017 0.000 1.358 299 L HN 0.173 nan 8.230 nan 0.000 0.409 300 R N 0.000 120.509 120.500 0.015 0.000 2.786 300 R HA 0.000 4.340 4.340 0.000 0.000 0.208 300 R CA 0.000 56.108 56.100 0.013 0.000 0.921 300 R CB 0.000 30.307 30.300 0.012 0.000 0.687 300 R HN 0.000 nan 8.270 nan 0.000 0.535