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 3d2a_1_A DATA FIRST_RESID 3 DATA SEQUENCE HNPVVMVHGI GGASFNFAGI KSYLVSQGWS RDKLYAVDFW DKTGTNYNNG DATA SEQUENCE PVLSRFVQKV LDETGAKKVD IVAHSMGGAN TLYYIKNLDG GNKVANVVTL DATA SEQUENCE GGANRLTTGK APPGTDPNQK ILYTSIYSSD DMIVMNYLSR LDGARNVQIH DATA SEQUENCE GVGHMGLLYS SQVYSLIKEG LNGGGQNTN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.319 175.328 -0.016 0.000 0.993 3 H CA 0.000 55.950 56.048 -0.163 0.000 1.023 3 H CB 0.000 29.495 29.762 -0.445 0.000 1.292 4 N N 2.400 121.218 118.700 0.196 0.000 2.444 4 N HA 0.148 5.023 4.740 0.225 0.000 0.255 4 N C -2.433 173.193 175.510 0.194 0.000 1.255 4 N CA -1.453 51.684 53.050 0.146 0.000 0.933 4 N CB 0.416 38.972 38.487 0.115 0.000 1.143 4 N HN 0.291 nan 8.380 nan 0.000 0.453 5 P HA 0.082 nan 4.420 nan 0.000 0.269 5 P C -0.626 176.795 177.300 0.202 0.000 1.209 5 P CA -0.076 63.159 63.100 0.225 0.000 0.776 5 P CB 0.663 32.476 31.700 0.188 0.000 0.876 6 V N 3.615 123.670 119.914 0.235 0.000 2.417 6 V HA 0.282 4.537 4.120 0.225 0.000 0.291 6 V C 0.060 176.237 176.094 0.138 0.000 1.024 6 V CA -0.594 61.783 62.300 0.128 0.000 0.861 6 V CB 1.975 33.816 31.823 0.030 0.000 0.985 6 V HN 0.203 nan 8.190 nan 0.000 0.436 7 V N 6.273 126.221 119.914 0.058 0.000 2.370 7 V HA 0.482 4.737 4.120 0.225 0.000 0.283 7 V C -0.005 175.994 176.094 -0.158 0.000 1.023 7 V CA -0.357 61.969 62.300 0.044 0.000 0.857 7 V CB 1.580 33.452 31.823 0.081 0.000 0.985 7 V HN 0.832 nan 8.190 nan 0.000 0.443 8 M N 5.091 124.486 119.600 -0.342 0.000 2.268 8 M HA 0.547 5.162 4.480 0.225 0.000 0.344 8 M C -1.000 174.858 176.300 -0.737 0.000 1.106 8 M CA -0.599 54.209 55.300 -0.820 0.000 1.010 8 M CB 1.949 33.683 32.600 -1.443 0.000 1.649 8 M HN 0.358 nan 8.290 nan 0.000 0.443 9 V N 2.995 122.611 119.914 -0.498 0.000 2.378 9 V HA 0.287 4.542 4.120 0.225 0.000 0.288 9 V C -0.259 175.997 176.094 0.270 0.000 1.016 9 V CA -0.885 61.331 62.300 -0.140 0.000 0.840 9 V CB 0.624 32.444 31.823 -0.006 0.000 0.994 9 V HN 0.910 nan 8.190 nan 0.000 0.431 10 H N 2.803 122.072 119.070 0.332 0.000 2.534 10 H HA 0.800 5.490 4.556 0.223 0.000 0.364 10 H C 0.480 175.969 175.328 0.269 0.000 1.328 10 H CA 0.121 56.383 56.048 0.356 0.000 1.415 10 H CB 0.825 30.685 29.762 0.164 0.000 1.573 10 H HN 0.655 nan 8.280 nan 0.000 0.601 11 G N -0.492 108.576 108.800 0.447 0.000 2.642 11 G HA2 0.404 4.499 3.960 0.225 0.000 0.291 11 G HA3 0.404 4.499 3.960 0.225 0.000 0.291 11 G C -0.380 174.682 174.900 0.270 0.000 1.345 11 G CA -1.230 44.014 45.100 0.241 0.000 1.043 11 G HN 0.729 nan 8.290 nan 0.000 0.528 12 I N 1.245 121.869 120.570 0.090 0.000 2.742 12 I HA 0.176 4.481 4.170 0.225 0.000 0.287 12 I C 1.575 177.727 176.117 0.057 0.000 1.186 12 I CA 1.765 63.092 61.300 0.044 0.000 1.417 12 I CB 0.405 38.388 38.000 -0.028 0.000 1.377 12 I HN 0.906 nan 8.210 nan 0.000 0.556 13 G N 4.177 113.005 108.800 0.047 0.000 2.162 13 G HA2 -0.210 3.885 3.960 0.225 0.000 0.260 13 G HA3 -0.210 3.885 3.960 0.225 0.000 0.260 13 G C 0.549 175.403 174.900 -0.077 0.000 0.976 13 G CA 0.061 45.161 45.100 -0.000 0.000 0.655 13 G HN 0.972 nan 8.290 nan 0.000 0.533 14 G N -0.771 107.961 108.800 -0.112 0.000 2.510 14 G HA2 0.903 4.998 3.960 0.225 0.000 0.280 14 G HA3 0.903 4.998 3.960 0.225 0.000 0.280 14 G C 0.044 174.372 174.900 -0.953 0.000 1.386 14 G CA 0.533 45.420 45.100 -0.356 0.000 1.047 14 G HN 1.752 nan 8.290 nan 0.000 0.527 15 A N -2.107 120.070 122.820 -1.070 0.000 2.601 15 A HA 0.596 5.051 4.320 0.225 0.000 0.291 15 A C 1.014 178.238 177.584 -0.600 0.000 1.075 15 A CA 0.549 51.966 52.037 -1.035 0.000 0.671 15 A CB 0.591 18.932 19.000 -1.099 0.000 1.277 15 A HN 1.534 nan 8.150 nan 0.000 0.417 16 S N 0.041 115.596 115.700 -0.241 0.000 2.400 16 S HA -0.204 4.402 4.470 0.225 0.000 0.232 16 S C 1.449 176.097 174.600 0.080 0.000 1.025 16 S CA 2.189 60.407 58.200 0.030 0.000 0.993 16 S CB -0.931 62.290 63.200 0.035 0.000 0.808 16 S HN 1.626 nan 8.310 nan 0.000 0.478 17 F N 2.358 122.342 119.950 0.056 0.000 2.641 17 F HA 0.303 4.964 4.527 0.224 0.000 0.298 17 F C 1.477 177.289 175.800 0.019 0.000 1.146 17 F CA -0.108 57.920 58.000 0.047 0.000 1.464 17 F CB -1.196 37.818 39.000 0.022 0.000 1.101 17 F HN 0.011 nan 8.300 nan 0.000 0.585 18 N N 0.809 119.361 118.700 -0.246 0.000 2.364 18 N HA -0.155 4.720 4.740 0.225 0.000 0.183 18 N C 0.814 176.043 175.510 -0.469 0.000 1.022 18 N CA 1.085 53.928 53.050 -0.345 0.000 0.883 18 N CB -0.552 37.534 38.487 -0.667 0.000 0.965 18 N HN 0.411 nan 8.380 nan 0.000 0.438 19 F N 0.117 120.024 119.950 -0.071 0.000 2.660 19 F HA 0.365 5.040 4.527 0.246 0.000 0.302 19 F C 1.839 177.579 175.800 -0.100 0.000 1.103 19 F CA -0.490 57.435 58.000 -0.125 0.000 1.340 19 F CB -0.220 38.720 39.000 -0.101 0.000 1.048 19 F HN -0.076 nan 8.300 nan 0.000 0.551 20 A N 0.612 123.497 122.820 0.108 0.000 1.908 20 A HA -0.131 4.324 4.320 0.225 0.000 0.218 20 A C 2.598 180.207 177.584 0.043 0.000 1.181 20 A CA 2.054 54.165 52.037 0.122 0.000 0.627 20 A CB -1.330 17.799 19.000 0.214 0.000 0.818 20 A HN 0.433 nan 8.150 nan 0.000 0.445 21 G N -0.233 108.507 108.800 -0.100 0.000 2.402 21 G HA2 -0.151 3.944 3.960 0.225 0.000 0.216 21 G HA3 -0.151 3.944 3.960 0.225 0.000 0.216 21 G C 1.531 176.265 174.900 -0.276 0.000 1.162 21 G CA 1.067 46.087 45.100 -0.134 0.000 0.777 21 G HN 0.481 nan 8.290 nan 0.000 0.539 22 I N 0.279 120.676 120.570 -0.288 0.000 2.252 22 I HA -0.131 4.175 4.170 0.225 0.000 0.245 22 I C 2.809 178.792 176.117 -0.223 0.000 1.102 22 I CA 1.074 62.190 61.300 -0.307 0.000 1.385 22 I CB -0.109 37.859 38.000 -0.054 0.000 1.064 22 I HN 0.106 nan 8.210 nan 0.000 0.414 23 K N 0.081 120.413 120.400 -0.113 0.000 2.026 23 K HA -0.168 4.287 4.320 0.225 0.000 0.208 23 K C 2.372 178.908 176.600 -0.106 0.000 1.048 23 K CA 1.647 57.875 56.287 -0.099 0.000 0.929 23 K CB -0.306 32.174 32.500 -0.033 0.000 0.713 23 K HN 0.144 nan 8.250 nan 0.000 0.439 24 S N 0.399 116.051 115.700 -0.079 0.000 2.370 24 S HA -0.213 4.392 4.470 0.225 0.000 0.226 24 S C 1.929 176.469 174.600 -0.100 0.000 1.033 24 S CA 1.225 59.393 58.200 -0.054 0.000 1.011 24 S CB -0.343 62.859 63.200 0.003 0.000 0.852 24 S HN 0.394 nan 8.310 nan 0.000 0.457 25 Y N 1.923 122.019 120.300 -0.339 0.000 2.114 25 Y HA -0.048 4.635 4.550 0.223 0.000 0.284 25 Y C 1.938 177.676 175.900 -0.270 0.000 1.143 25 Y CA 1.783 59.639 58.100 -0.406 0.000 1.135 25 Y CB -0.614 37.277 38.460 -0.948 0.000 0.980 25 Y HN 0.238 nan 8.280 nan 0.000 0.499 26 L N -0.865 120.105 121.223 -0.422 0.000 2.079 26 L HA -0.246 4.229 4.340 0.225 0.000 0.210 26 L C 2.365 179.165 176.870 -0.117 0.000 1.081 26 L CA 1.252 55.808 54.840 -0.473 0.000 0.752 26 L CB -0.788 40.902 42.059 -0.614 0.000 0.896 26 L HN 0.169 nan 8.230 nan 0.000 0.433 27 V N -0.222 119.642 119.914 -0.084 0.000 2.407 27 V HA -0.256 3.999 4.120 0.225 0.000 0.248 27 V C 2.639 178.720 176.094 -0.021 0.000 1.055 27 V CA 1.964 64.269 62.300 0.008 0.000 1.049 27 V CB -0.484 31.332 31.823 -0.011 0.000 0.662 27 V HN 0.651 nan 8.190 nan 0.000 0.455 28 S N -0.647 114.985 115.700 -0.114 0.000 2.481 28 S HA -0.142 4.463 4.470 0.225 0.000 0.231 28 S C 1.618 176.149 174.600 -0.116 0.000 0.996 28 S CA 0.719 58.854 58.200 -0.109 0.000 0.942 28 S CB -0.183 62.941 63.200 -0.127 0.000 0.768 28 S HN 0.583 nan 8.310 nan 0.000 0.520 29 Q N 0.328 120.046 119.800 -0.136 0.000 2.247 29 Q HA 0.344 4.819 4.340 0.225 0.000 0.204 29 Q C 1.312 177.415 176.000 0.171 0.000 0.872 29 Q CA 0.636 56.436 55.803 -0.006 0.000 0.951 29 Q CB 0.568 29.261 28.738 -0.075 0.000 1.099 29 Q HN 0.770 nan 8.270 nan 0.000 0.501 30 G N -0.706 108.179 108.800 0.140 0.000 2.211 30 G HA2 -0.166 3.930 3.960 0.225 0.000 0.201 30 G HA3 -0.166 3.930 3.960 0.225 0.000 0.201 30 G C -0.208 174.748 174.900 0.092 0.000 0.997 30 G CA -0.613 44.530 45.100 0.071 0.000 0.652 30 G HN 0.197 nan 8.290 nan 0.000 0.500 31 W N 1.514 122.817 121.300 0.005 0.000 2.190 31 W HA 0.604 5.381 4.660 0.195 0.000 0.330 31 W C 0.732 177.249 176.519 -0.004 0.000 1.299 31 W CA 0.433 57.792 57.345 0.024 0.000 1.215 31 W CB 1.373 30.769 29.460 -0.106 0.000 1.147 31 W HN 0.169 nan 8.180 nan 0.000 0.563 32 S N 2.275 118.085 115.700 0.183 0.000 2.499 32 S HA 0.075 4.680 4.470 0.225 0.000 0.275 32 S C 1.145 175.785 174.600 0.066 0.000 1.257 32 S CA -0.496 57.755 58.200 0.085 0.000 1.050 32 S CB 0.793 64.020 63.200 0.045 0.000 0.937 32 S HN 0.459 nan 8.310 nan 0.000 0.490 33 R N 3.410 123.923 120.500 0.021 0.000 2.105 33 R HA -0.105 4.370 4.340 0.225 0.000 0.239 33 R C 1.429 177.673 176.300 -0.093 0.000 1.135 33 R CA 2.434 58.519 56.100 -0.024 0.000 0.967 33 R CB -0.541 29.743 30.300 -0.026 0.000 0.861 33 R HN 0.822 nan 8.270 nan 0.000 0.442 34 D N -0.470 119.876 120.400 -0.089 0.000 2.378 34 D HA -0.102 4.674 4.640 0.225 0.000 0.227 34 D C 0.255 176.407 176.300 -0.246 0.000 1.012 34 D CA 0.697 54.600 54.000 -0.160 0.000 0.905 34 D CB 0.003 40.756 40.800 -0.079 0.000 0.895 34 D HN 0.259 nan 8.370 nan 0.000 0.532 35 K N 0.130 120.445 120.400 -0.141 0.000 2.478 35 K HA 0.272 4.727 4.320 0.225 0.000 0.205 35 K C -0.063 176.549 176.600 0.021 0.000 1.033 35 K CA -0.234 56.052 56.287 -0.002 0.000 1.091 35 K CB 1.280 33.862 32.500 0.137 0.000 0.844 35 K HN 0.150 nan 8.250 nan 0.000 0.507 36 L N 1.525 122.619 121.223 -0.214 0.000 2.325 36 L HA 0.451 4.926 4.340 0.225 0.000 0.281 36 L C -1.011 175.722 176.870 -0.229 0.000 1.004 36 L CA -1.000 53.788 54.840 -0.086 0.000 0.823 36 L CB 0.697 42.713 42.059 -0.071 0.000 1.236 36 L HN -0.027 nan 8.230 nan 0.000 0.415 37 Y N 1.573 121.891 120.300 0.030 0.000 2.562 37 Y HA 0.791 5.312 4.550 -0.048 0.000 0.343 37 Y C 0.087 175.993 175.900 0.010 0.000 1.025 37 Y CA -1.034 57.128 58.100 0.103 0.000 1.082 37 Y CB 2.231 40.837 38.460 0.244 0.000 1.264 37 Y HN 0.521 nan 8.280 nan 0.000 0.478 38 A N 1.386 124.301 122.820 0.157 0.000 2.381 38 A HA 0.637 5.092 4.320 0.225 0.000 0.299 38 A C -1.434 175.949 177.584 -0.335 0.000 1.049 38 A CA -0.710 51.248 52.037 -0.131 0.000 0.715 38 A CB 1.151 20.122 19.000 -0.048 0.000 1.222 38 A HN 0.624 nan 8.150 nan 0.000 0.428 39 V N 1.739 121.220 119.914 -0.722 0.000 3.083 39 V HA 0.479 4.734 4.120 0.225 0.000 0.306 39 V C -0.730 174.964 176.094 -0.666 0.000 1.077 39 V CA -0.254 61.388 62.300 -1.097 0.000 1.073 39 V CB 1.530 32.500 31.823 -1.421 0.000 1.081 39 V HN 0.872 nan 8.190 nan 0.000 0.474 40 D N 2.832 122.885 120.400 -0.580 0.000 2.757 40 D HA 0.353 5.128 4.640 0.225 0.000 0.249 40 D C -1.330 174.826 176.300 -0.240 0.000 1.168 40 D CA 0.006 53.869 54.000 -0.228 0.000 0.870 40 D CB 1.689 42.460 40.800 -0.049 0.000 1.411 40 D HN 0.311 nan 8.370 nan 0.000 0.525 41 F N 2.215 122.249 119.950 0.140 0.000 2.404 41 F HA 0.240 4.907 4.527 0.234 0.000 0.339 41 F C 1.606 177.416 175.800 0.016 0.000 1.105 41 F CA -1.080 56.882 58.000 -0.064 0.000 1.087 41 F CB 0.803 39.647 39.000 -0.261 0.000 1.143 41 F HN 0.483 nan 8.300 nan 0.000 0.491 42 W N 0.302 121.735 121.300 0.223 0.000 2.576 42 W HA 0.035 4.827 4.660 0.221 0.000 0.270 42 W C -0.062 176.514 176.519 0.096 0.000 1.255 42 W CA 0.164 57.586 57.345 0.127 0.000 1.314 42 W CB -0.417 29.098 29.460 0.092 0.000 1.101 42 W HN 0.371 nan 8.180 nan 0.000 0.595 43 D N 2.716 122.689 120.400 -0.711 0.000 2.344 43 D HA 0.034 4.809 4.640 0.225 0.000 0.253 43 D C 1.222 177.362 176.300 -0.267 0.000 1.255 43 D CA 0.214 53.790 54.000 -0.706 0.000 0.894 43 D CB 1.083 41.142 40.800 -1.234 0.000 1.067 43 D HN -0.275 nan 8.370 nan 0.000 0.492 44 K N 1.743 122.096 120.400 -0.077 0.000 2.442 44 K HA -0.064 4.391 4.320 0.225 0.000 0.198 44 K C 1.563 178.116 176.600 -0.077 0.000 1.042 44 K CA 0.823 57.092 56.287 -0.029 0.000 0.958 44 K CB -0.242 32.272 32.500 0.023 0.000 0.766 44 K HN 0.575 nan 8.250 nan 0.000 0.474 45 T N -3.441 111.026 114.554 -0.146 0.000 3.060 45 T HA 0.148 4.633 4.350 0.225 0.000 0.249 45 T C 1.231 175.785 174.700 -0.243 0.000 1.079 45 T CA 0.512 62.517 62.100 -0.160 0.000 1.013 45 T CB 0.102 68.883 68.868 -0.145 0.000 0.975 45 T HN 0.234 nan 8.240 nan 0.000 0.518 46 G N 2.818 111.421 108.800 -0.328 0.000 2.305 46 G HA2 -0.278 3.817 3.960 0.225 0.000 0.287 46 G HA3 -0.278 3.817 3.960 0.225 0.000 0.287 46 G C 0.234 174.816 174.900 -0.529 0.000 1.036 46 G CA 0.506 45.346 45.100 -0.433 0.000 0.887 46 G HN 1.200 nan 8.290 nan 0.000 0.505 47 T N -2.362 111.813 114.554 -0.631 0.000 2.903 47 T HA 0.267 4.752 4.350 0.225 0.000 0.314 47 T C 1.504 175.718 174.700 -0.810 0.000 1.078 47 T CA 0.287 61.923 62.100 -0.772 0.000 1.114 47 T CB 0.985 69.076 68.868 -1.294 0.000 0.987 47 T HN 0.099 nan 8.240 nan 0.000 0.548 48 N N 1.063 119.307 118.700 -0.760 0.000 2.188 48 N HA -0.074 4.802 4.740 0.225 0.000 0.184 48 N C 1.670 176.619 175.510 -0.934 0.000 1.018 48 N CA 1.528 54.053 53.050 -0.876 0.000 0.858 48 N CB -0.625 37.188 38.487 -1.123 0.000 0.989 48 N HN 0.942 nan 8.380 nan 0.000 0.426 49 Y N -0.089 119.830 120.300 -0.635 0.000 2.421 49 Y HA 0.166 4.851 4.550 0.226 0.000 0.292 49 Y C 1.570 177.397 175.900 -0.123 0.000 1.136 49 Y CA 0.677 58.606 58.100 -0.286 0.000 1.255 49 Y CB -0.596 37.791 38.460 -0.121 0.000 0.991 49 Y HN -0.076 nan 8.280 nan 0.000 0.552 50 N N 0.494 118.984 118.700 -0.349 0.000 2.439 50 N HA -0.032 4.843 4.740 0.225 0.000 0.176 50 N C 1.099 176.420 175.510 -0.314 0.000 1.029 50 N CA 0.966 53.891 53.050 -0.207 0.000 0.886 50 N CB -0.346 37.843 38.487 -0.496 0.000 1.057 50 N HN 0.577 nan 8.380 nan 0.000 0.437 51 N N 0.308 118.657 118.700 -0.585 0.000 2.300 51 N HA -0.029 4.846 4.740 0.225 0.000 0.179 51 N C 1.788 177.110 175.510 -0.314 0.000 1.016 51 N CA 0.653 53.239 53.050 -0.772 0.000 0.876 51 N CB 0.079 37.670 38.487 -1.493 0.000 0.979 51 N HN 0.155 nan 8.380 nan 0.000 0.432 52 G N 2.392 111.104 108.800 -0.147 0.000 2.491 52 G HA2 -0.187 3.908 3.960 0.225 0.000 0.218 52 G HA3 -0.187 3.908 3.960 0.225 0.000 0.218 52 G C -0.840 174.166 174.900 0.177 0.000 1.180 52 G CA 0.731 45.931 45.100 0.167 0.000 0.774 52 G HN 0.288 nan 8.290 nan 0.000 0.562 53 P HA -0.020 nan 4.420 nan 0.000 0.217 53 P C 2.140 179.536 177.300 0.160 0.000 1.150 53 P CA 0.665 63.878 63.100 0.187 0.000 0.832 53 P CB -0.048 31.777 31.700 0.209 0.000 0.787 54 V N -0.473 119.552 119.914 0.184 0.000 2.343 54 V HA -0.216 4.040 4.120 0.225 0.000 0.247 54 V C 2.346 178.532 176.094 0.153 0.000 1.051 54 V CA 1.560 63.996 62.300 0.227 0.000 1.036 54 V CB -1.181 30.852 31.823 0.349 0.000 0.654 54 V HN 0.068 nan 8.190 nan 0.000 0.451 55 L N 0.085 121.373 121.223 0.109 0.000 2.083 55 L HA -0.115 4.360 4.340 0.225 0.000 0.209 55 L C 2.645 179.321 176.870 -0.323 0.000 1.083 55 L CA 2.330 57.109 54.840 -0.101 0.000 0.752 55 L CB -0.788 41.170 42.059 -0.169 0.000 0.899 55 L HN 0.355 nan 8.230 nan 0.000 0.433 56 S N -0.618 114.912 115.700 -0.284 0.000 2.356 56 S HA -0.270 4.335 4.470 0.225 0.000 0.223 56 S C 2.345 176.949 174.600 0.007 0.000 1.032 56 S CA 1.577 59.695 58.200 -0.137 0.000 1.005 56 S CB -0.381 62.926 63.200 0.177 0.000 0.867 56 S HN 0.560 nan 8.310 nan 0.000 0.449 57 R N -1.023 119.513 120.500 0.061 0.000 2.081 57 R HA -0.082 4.393 4.340 0.225 0.000 0.235 57 R C 2.185 178.518 176.300 0.055 0.000 1.131 57 R CA 1.718 57.862 56.100 0.073 0.000 0.960 57 R CB -0.596 29.768 30.300 0.107 0.000 0.856 57 R HN 0.535 nan 8.270 nan 0.000 0.436 58 F N 0.691 120.591 119.950 -0.084 0.000 2.102 58 F HA -0.206 4.488 4.527 0.279 0.000 0.298 58 F C 2.049 177.749 175.800 -0.165 0.000 1.105 58 F CA 1.512 59.439 58.000 -0.121 0.000 1.239 58 F CB -0.313 38.601 39.000 -0.144 0.000 0.991 58 F HN -0.196 nan 8.300 nan 0.000 0.474 59 V N 0.021 119.915 119.914 -0.033 0.000 2.343 59 V HA -0.323 3.932 4.120 0.225 0.000 0.247 59 V C 2.318 178.336 176.094 -0.127 0.000 1.051 59 V CA 2.108 64.347 62.300 -0.101 0.000 1.036 59 V CB -0.793 31.014 31.823 -0.027 0.000 0.654 59 V HN 0.343 nan 8.190 nan 0.000 0.451 60 Q N 0.564 120.327 119.800 -0.063 0.000 2.135 60 Q HA -0.234 4.241 4.340 0.225 0.000 0.204 60 Q C 2.081 178.009 176.000 -0.119 0.000 0.981 60 Q CA 1.944 57.717 55.803 -0.050 0.000 0.856 60 Q CB -0.367 28.370 28.738 -0.001 0.000 0.902 60 Q HN 0.499 nan 8.270 nan 0.000 0.425 61 K N -0.884 119.403 120.400 -0.188 0.000 2.057 61 K HA -0.033 4.422 4.320 0.225 0.000 0.206 61 K C 1.819 178.230 176.600 -0.315 0.000 1.050 61 K CA 1.272 57.419 56.287 -0.233 0.000 0.935 61 K CB -0.529 31.803 32.500 -0.280 0.000 0.715 61 K HN 0.147 nan 8.250 nan 0.000 0.439 62 V N 1.063 120.687 119.914 -0.483 0.000 2.343 62 V HA -0.229 4.026 4.120 0.225 0.000 0.247 62 V C 2.270 178.191 176.094 -0.288 0.000 1.051 62 V CA 1.713 63.669 62.300 -0.573 0.000 1.036 62 V CB -0.405 30.934 31.823 -0.806 0.000 0.654 62 V HN 0.271 nan 8.190 nan 0.000 0.451 63 L N -0.253 120.854 121.223 -0.194 0.000 2.046 63 L HA -0.185 4.290 4.340 0.225 0.000 0.208 63 L C 2.378 179.203 176.870 -0.076 0.000 1.077 63 L CA 1.595 56.376 54.840 -0.098 0.000 0.747 63 L CB -0.774 41.250 42.059 -0.057 0.000 0.896 63 L HN 0.349 nan 8.230 nan 0.000 0.432 64 D N -0.018 120.331 120.400 -0.085 0.000 2.144 64 D HA -0.159 4.616 4.640 0.225 0.000 0.200 64 D C 2.111 178.380 176.300 -0.051 0.000 0.978 64 D CA 1.127 55.092 54.000 -0.059 0.000 0.833 64 D CB -0.044 40.722 40.800 -0.057 0.000 0.961 64 D HN 0.437 nan 8.370 nan 0.000 0.470 65 E N -0.077 120.080 120.200 -0.071 0.000 2.072 65 E HA -0.094 4.391 4.350 0.225 0.000 0.190 65 E C 2.108 178.703 176.600 -0.008 0.000 0.982 65 E CA 1.472 57.850 56.400 -0.037 0.000 0.803 65 E CB -0.082 29.596 29.700 -0.038 0.000 0.755 65 E HN 0.356 nan 8.360 nan 0.000 0.453 66 T N -2.933 111.614 114.554 -0.012 0.000 3.035 66 T HA 0.183 4.668 4.350 0.225 0.000 0.259 66 T C 1.702 176.405 174.700 0.005 0.000 1.078 66 T CA 0.629 62.740 62.100 0.018 0.000 1.132 66 T CB 0.396 69.288 68.868 0.040 0.000 0.900 66 T HN 0.312 nan 8.240 nan 0.000 0.480 67 G N 1.464 110.258 108.800 -0.011 0.000 2.179 67 G HA2 -0.055 4.040 3.960 0.225 0.000 0.260 67 G HA3 -0.055 4.040 3.960 0.225 0.000 0.260 67 G C 0.335 175.232 174.900 -0.006 0.000 0.977 67 G CA 0.042 45.137 45.100 -0.009 0.000 0.641 67 G HN 1.179 nan 8.290 nan 0.000 0.533 68 A N -0.142 122.676 122.820 -0.004 0.000 2.366 68 A HA 0.681 5.136 4.320 0.225 0.000 0.249 68 A C 1.319 178.902 177.584 -0.002 0.000 1.084 68 A CA 1.203 53.242 52.037 0.003 0.000 0.794 68 A CB 0.494 19.502 19.000 0.014 0.000 1.034 68 A HN 0.466 nan 8.150 nan 0.000 0.491 69 K N -0.120 120.282 120.400 0.003 0.000 2.211 69 K HA 0.050 4.505 4.320 0.225 0.000 0.201 69 K C 0.023 176.627 176.600 0.007 0.000 1.052 69 K CA 1.032 57.321 56.287 0.003 0.000 0.973 69 K CB -0.042 32.459 32.500 0.002 0.000 0.766 69 K HN 0.683 nan 8.250 nan 0.000 0.466 70 K N 0.377 120.785 120.400 0.014 0.000 2.533 70 K HA 0.257 4.712 4.320 0.225 0.000 0.272 70 K C -1.123 175.496 176.600 0.031 0.000 0.985 70 K CA -0.922 55.377 56.287 0.021 0.000 0.876 70 K CB 2.520 35.030 32.500 0.018 0.000 1.452 70 K HN -0.076 nan 8.250 nan 0.000 0.439 71 V N -2.173 117.765 119.914 0.040 0.000 2.994 71 V HA 0.601 4.856 4.120 0.225 0.000 0.318 71 V C -0.862 175.263 176.094 0.052 0.000 1.085 71 V CA -0.735 61.594 62.300 0.049 0.000 0.998 71 V CB 1.876 33.720 31.823 0.036 0.000 1.063 71 V HN 0.599 nan 8.190 nan 0.000 0.447 72 D N 1.089 121.525 120.400 0.061 0.000 2.228 72 D HA 0.702 5.477 4.640 0.225 0.000 0.247 72 D C -0.702 175.610 176.300 0.020 0.000 0.995 72 D CA -0.054 53.969 54.000 0.039 0.000 0.903 72 D CB 2.336 43.175 40.800 0.065 0.000 1.205 72 D HN 0.627 nan 8.370 nan 0.000 0.459 73 I N 0.830 121.397 120.570 -0.005 0.000 2.545 73 I HA 0.298 4.603 4.170 0.225 0.000 0.292 73 I C -0.750 175.345 176.117 -0.036 0.000 1.040 73 I CA -0.971 60.319 61.300 -0.017 0.000 1.068 73 I CB 2.386 40.402 38.000 0.027 0.000 1.251 73 I HN -0.104 nan 8.210 nan 0.000 0.424 74 V N 5.217 125.080 119.914 -0.086 0.000 2.378 74 V HA 0.740 4.995 4.120 0.225 0.000 0.288 74 V C -0.050 176.023 176.094 -0.035 0.000 1.016 74 V CA -0.370 61.898 62.300 -0.053 0.000 0.840 74 V CB 1.454 33.221 31.823 -0.092 0.000 0.994 74 V HN 0.823 nan 8.190 nan 0.000 0.431 75 A N 3.780 126.665 122.820 0.109 0.000 2.374 75 A HA 0.799 5.254 4.320 0.225 0.000 0.317 75 A C -0.989 176.784 177.584 0.314 0.000 1.094 75 A CA -0.581 51.576 52.037 0.200 0.000 0.765 75 A CB 1.488 20.569 19.000 0.135 0.000 1.268 75 A HN 0.920 nan 8.150 nan 0.000 0.438 76 H N 1.433 120.657 119.070 0.256 0.000 2.572 76 H HA 0.553 5.244 4.556 0.224 0.000 0.359 76 H C 0.735 176.118 175.328 0.092 0.000 1.134 76 H CA 0.557 56.676 56.048 0.117 0.000 1.187 76 H CB 1.733 31.494 29.762 -0.001 0.000 1.597 76 H HN 1.088 nan 8.280 nan 0.000 0.524 77 S N 2.393 117.818 115.700 -0.459 0.000 4.054 77 S HA -0.378 4.227 4.470 0.225 0.000 0.618 77 S C 1.575 176.119 174.600 -0.093 0.000 2.026 77 S CA 1.903 59.940 58.200 -0.270 0.000 4.205 77 S CB -0.943 62.063 63.200 -0.324 0.000 0.233 77 S HN 0.810 nan 8.310 nan 0.000 0.612 78 M N 2.380 121.936 119.600 -0.074 0.000 2.446 78 M HA 0.110 4.725 4.480 0.225 0.000 0.263 78 M C 1.796 178.054 176.300 -0.070 0.000 1.066 78 M CA 2.441 57.689 55.300 -0.087 0.000 1.087 78 M CB -1.155 31.377 32.600 -0.114 0.000 1.406 78 M HN 0.594 nan 8.290 nan 0.000 0.459 79 G N -0.973 107.828 108.800 0.001 0.000 2.450 79 G HA2 -0.160 3.935 3.960 0.225 0.000 0.220 79 G HA3 -0.160 3.935 3.960 0.225 0.000 0.220 79 G C 1.485 176.419 174.900 0.056 0.000 1.130 79 G CA 0.737 45.873 45.100 0.060 0.000 0.760 79 G HN 0.616 nan 8.290 nan 0.000 0.557 80 G N 1.004 109.833 108.800 0.047 0.000 2.402 80 G HA2 0.079 4.174 3.960 0.225 0.000 0.216 80 G HA3 0.079 4.174 3.960 0.225 0.000 0.216 80 G C 2.040 176.969 174.900 0.048 0.000 1.162 80 G CA 1.424 46.563 45.100 0.065 0.000 0.777 80 G HN 0.598 nan 8.290 nan 0.000 0.539 81 A N 1.443 124.260 122.820 -0.005 0.000 1.902 81 A HA -0.100 4.355 4.320 0.225 0.000 0.217 81 A C 2.288 179.878 177.584 0.009 0.000 1.181 81 A CA 1.914 53.941 52.037 -0.016 0.000 0.623 81 A CB -0.478 18.476 19.000 -0.078 0.000 0.818 81 A HN 0.342 nan 8.150 nan 0.000 0.443 82 N N -0.094 118.575 118.700 -0.051 0.000 2.104 82 N HA -0.113 4.762 4.740 0.225 0.000 0.190 82 N C 1.728 177.313 175.510 0.125 0.000 1.024 82 N CA 1.961 54.974 53.050 -0.062 0.000 0.853 82 N CB -0.955 37.394 38.487 -0.232 0.000 1.008 82 N HN 0.495 nan 8.380 nan 0.000 0.424 83 T N 2.006 116.645 114.554 0.141 0.000 2.708 83 T HA 0.016 4.501 4.350 0.225 0.000 0.266 83 T C 2.136 176.990 174.700 0.257 0.000 1.037 83 T CA 0.640 62.877 62.100 0.229 0.000 1.146 83 T CB -0.258 68.721 68.868 0.185 0.000 0.865 83 T HN 0.136 nan 8.240 nan 0.000 0.435 84 L N -0.383 120.960 121.223 0.199 0.000 2.083 84 L HA -0.098 4.377 4.340 0.225 0.000 0.209 84 L C 2.361 179.327 176.870 0.160 0.000 1.083 84 L CA 1.455 56.396 54.840 0.168 0.000 0.752 84 L CB -0.555 41.568 42.059 0.106 0.000 0.899 84 L HN 0.294 nan 8.230 nan 0.000 0.433 85 Y N -0.392 119.946 120.300 0.062 0.000 2.200 85 Y HA -0.345 4.338 4.550 0.222 0.000 0.290 85 Y C 2.696 178.655 175.900 0.098 0.000 1.137 85 Y CA 1.611 59.743 58.100 0.053 0.000 1.163 85 Y CB -0.388 38.088 38.460 0.026 0.000 0.988 85 Y HN 0.163 nan 8.280 nan 0.000 0.518 86 Y N 0.504 120.893 120.300 0.149 0.000 2.128 86 Y HA -0.274 4.411 4.550 0.225 0.000 0.284 86 Y C 2.006 177.905 175.900 -0.002 0.000 1.154 86 Y CA 1.924 60.066 58.100 0.070 0.000 1.149 86 Y CB -0.803 37.724 38.460 0.112 0.000 0.976 86 Y HN 0.205 nan 8.280 nan 0.000 0.505 87 I N 0.120 120.560 120.570 -0.217 0.000 2.286 87 I HA -0.238 4.067 4.170 0.225 0.000 0.245 87 I C 2.605 178.605 176.117 -0.195 0.000 1.104 87 I CA 1.747 62.871 61.300 -0.295 0.000 1.397 87 I CB -0.373 37.592 38.000 -0.059 0.000 1.072 87 I HN 0.141 nan 8.210 nan 0.000 0.417 88 K N 0.713 121.036 120.400 -0.129 0.000 2.098 88 K HA -0.041 4.414 4.320 0.225 0.000 0.203 88 K C 1.749 178.232 176.600 -0.194 0.000 1.051 88 K CA 1.061 57.272 56.287 -0.126 0.000 0.957 88 K CB 0.121 32.576 32.500 -0.075 0.000 0.738 88 K HN 0.314 nan 8.250 nan 0.000 0.447 89 N N -0.023 118.473 118.700 -0.339 0.000 2.402 89 N HA 0.052 4.927 4.740 0.225 0.000 0.174 89 N C 1.046 176.359 175.510 -0.328 0.000 1.027 89 N CA 0.346 53.135 53.050 -0.436 0.000 0.891 89 N CB 0.518 38.433 38.487 -0.954 0.000 1.016 89 N HN 0.090 nan 8.380 nan 0.000 0.439 90 L N 0.623 121.677 121.223 -0.281 0.000 2.793 90 L HA 0.166 4.641 4.340 0.225 0.000 0.188 90 L C 1.015 177.810 176.870 -0.125 0.000 1.949 90 L CA -0.399 54.373 54.840 -0.114 0.000 2.556 90 L CB -0.016 42.087 42.059 0.072 0.000 2.898 90 L HN 0.007 nan 8.230 nan 0.000 0.621 91 D N -0.547 119.810 120.400 -0.071 0.000 2.368 91 D HA 0.008 4.783 4.640 0.225 0.000 0.218 91 D C 1.304 177.444 176.300 -0.266 0.000 1.112 91 D CA 0.350 54.293 54.000 -0.096 0.000 0.834 91 D CB 0.268 41.088 40.800 0.034 0.000 0.953 91 D HN 0.564 nan 8.370 nan 0.000 0.505 92 G N 0.829 109.159 108.800 -0.784 0.000 2.679 92 G HA2 -0.038 4.057 3.960 0.225 0.000 0.212 92 G HA3 -0.038 4.057 3.960 0.225 0.000 0.212 92 G C 1.530 176.166 174.900 -0.440 0.000 1.137 92 G CA 0.367 44.820 45.100 -1.077 0.000 0.787 92 G HN 0.381 nan 8.290 nan 0.000 0.534 93 G N 1.572 110.197 108.800 -0.291 0.000 2.485 93 G HA2 -0.269 3.826 3.960 0.225 0.000 0.221 93 G HA3 -0.269 3.826 3.960 0.225 0.000 0.221 93 G C 1.343 176.189 174.900 -0.090 0.000 1.115 93 G CA 1.282 46.292 45.100 -0.149 0.000 0.751 93 G HN 0.642 nan 8.290 nan 0.000 0.567 94 N N -1.170 117.481 118.700 -0.082 0.000 2.299 94 N HA 0.133 5.008 4.740 0.225 0.000 0.246 94 N C 0.753 176.247 175.510 -0.026 0.000 1.254 94 N CA -0.217 52.808 53.050 -0.042 0.000 0.879 94 N CB 0.307 38.776 38.487 -0.030 0.000 1.214 94 N HN 0.235 nan 8.380 nan 0.000 0.510 95 K N -0.071 120.311 120.400 -0.029 0.000 2.402 95 K HA 0.287 4.742 4.320 0.225 0.000 0.204 95 K C -0.498 176.126 176.600 0.040 0.000 1.056 95 K CA -0.007 56.292 56.287 0.020 0.000 1.069 95 K CB 1.795 34.339 32.500 0.073 0.000 0.888 95 K HN -0.058 nan 8.250 nan 0.000 0.546 96 V N 0.545 120.462 119.914 0.006 0.000 2.656 96 V HA 0.410 4.665 4.120 0.225 0.000 0.307 96 V C 0.250 176.324 176.094 -0.032 0.000 1.051 96 V CA -0.529 61.775 62.300 0.006 0.000 0.893 96 V CB 1.618 33.444 31.823 0.005 0.000 0.999 96 V HN 0.163 nan 8.190 nan 0.000 0.426 97 A N 3.745 126.547 122.820 -0.029 0.000 1.963 97 A HA 0.392 4.847 4.320 0.225 0.000 0.211 97 A C 0.697 178.229 177.584 -0.087 0.000 1.380 97 A CA 0.271 52.285 52.037 -0.038 0.000 0.690 97 A CB 0.129 19.130 19.000 0.002 0.000 1.060 97 A HN 0.693 nan 8.150 nan 0.000 0.498 98 N N -0.239 118.417 118.700 -0.072 0.000 2.321 98 N HA 0.542 5.417 4.740 0.225 0.000 0.299 98 N C -1.596 173.828 175.510 -0.144 0.000 1.048 98 N CA -0.094 52.893 53.050 -0.105 0.000 0.836 98 N CB 2.363 40.840 38.487 -0.016 0.000 1.269 98 N HN 0.051 nan 8.380 nan 0.000 0.486 99 V N 1.580 121.350 119.914 -0.239 0.000 2.588 99 V HA 0.489 4.744 4.120 0.225 0.000 0.304 99 V C -0.385 175.686 176.094 -0.039 0.000 1.042 99 V CA -0.741 61.454 62.300 -0.175 0.000 0.877 99 V CB 2.241 33.856 31.823 -0.347 0.000 0.996 99 V HN 0.333 nan 8.190 nan 0.000 0.425 100 V N 3.470 123.396 119.914 0.021 0.000 2.525 100 V HA 0.596 4.851 4.120 0.225 0.000 0.299 100 V C 0.061 176.212 176.094 0.095 0.000 1.034 100 V CA -0.463 61.873 62.300 0.060 0.000 0.863 100 V CB 2.228 34.069 31.823 0.029 0.000 0.999 100 V HN 1.021 nan 8.190 nan 0.000 0.423 101 T N 3.387 118.017 114.554 0.127 0.000 2.895 101 T HA 0.823 5.308 4.350 0.225 0.000 0.283 101 T C -0.739 174.042 174.700 0.135 0.000 1.014 101 T CA -0.703 61.480 62.100 0.138 0.000 1.037 101 T CB 1.485 70.438 68.868 0.141 0.000 1.006 101 T HN 0.386 nan 8.240 nan 0.000 0.468 102 L N 2.517 123.832 121.223 0.153 0.000 2.316 102 L HA 0.617 5.092 4.340 0.225 0.000 0.280 102 L C 1.191 178.148 176.870 0.146 0.000 1.006 102 L CA -0.976 53.956 54.840 0.155 0.000 0.836 102 L CB 1.131 43.297 42.059 0.179 0.000 1.221 102 L HN 1.158 nan 8.230 nan 0.000 0.418 103 G N 2.237 111.123 108.800 0.143 0.000 2.341 103 G HA2 -0.225 3.870 3.960 0.225 0.000 0.292 103 G HA3 -0.225 3.870 3.960 0.225 0.000 0.292 103 G C 0.552 175.491 174.900 0.064 0.000 1.021 103 G CA 0.209 45.392 45.100 0.138 0.000 0.905 103 G HN 0.943 nan 8.290 nan 0.000 0.508 104 G N -0.769 108.061 108.800 0.051 0.000 2.442 104 G HA2 0.618 4.713 3.960 0.225 0.000 0.249 104 G HA3 0.618 4.713 3.960 0.225 0.000 0.249 104 G C 0.745 175.613 174.900 -0.053 0.000 1.263 104 G CA 0.392 45.495 45.100 0.005 0.000 0.846 104 G HN 1.583 nan 8.290 nan 0.000 0.555 105 A N 2.840 125.613 122.820 -0.078 0.000 3.117 105 A HA 0.185 4.640 4.320 0.225 0.000 0.255 105 A C 1.676 179.193 177.584 -0.111 0.000 1.583 105 A CA -0.493 51.466 52.037 -0.129 0.000 1.234 105 A CB -0.480 18.442 19.000 -0.130 0.000 1.076 105 A HN 0.628 nan 8.150 nan 0.000 0.653 106 N N 1.273 119.918 118.700 -0.092 0.000 2.094 106 N HA -0.192 4.683 4.740 0.225 0.000 0.191 106 N C 1.416 176.882 175.510 -0.073 0.000 1.023 106 N CA 1.375 54.388 53.050 -0.063 0.000 0.857 106 N CB -0.232 38.227 38.487 -0.046 0.000 1.013 106 N HN 0.637 nan 8.380 nan 0.000 0.426 107 R N 0.662 121.096 120.500 -0.111 0.000 2.357 107 R HA 0.099 4.574 4.340 0.225 0.000 0.202 107 R C 1.695 177.958 176.300 -0.063 0.000 1.047 107 R CA 0.158 56.208 56.100 -0.085 0.000 1.034 107 R CB -0.185 30.056 30.300 -0.098 0.000 0.875 107 R HN 0.281 nan 8.270 nan 0.000 0.473 108 L N -0.515 120.663 121.223 -0.075 0.000 2.465 108 L HA -0.069 4.406 4.340 0.225 0.000 0.224 108 L C 1.447 178.300 176.870 -0.028 0.000 1.145 108 L CA 0.951 55.755 54.840 -0.059 0.000 0.834 108 L CB -0.107 41.900 42.059 -0.086 0.000 0.944 108 L HN 0.164 nan 8.230 nan 0.000 0.451 109 T N -2.789 111.758 114.554 -0.011 0.000 3.151 109 T HA 0.068 4.553 4.350 0.225 0.000 0.239 109 T C 0.689 175.406 174.700 0.029 0.000 0.979 109 T CA 0.551 62.675 62.100 0.040 0.000 1.194 109 T CB 0.701 69.613 68.868 0.073 0.000 0.982 109 T HN 0.181 nan 8.240 nan 0.000 0.428 110 T N -0.860 113.693 114.554 -0.002 0.000 2.840 110 T HA 0.528 5.013 4.350 0.225 0.000 0.317 110 T C 0.151 174.827 174.700 -0.041 0.000 1.401 110 T CA 0.001 62.090 62.100 -0.018 0.000 1.028 110 T CB 1.469 70.322 68.868 -0.025 0.000 1.317 110 T HN 0.131 nan 8.240 nan 0.000 0.495 111 G N 1.525 110.302 108.800 -0.039 0.000 2.986 111 G HA2 0.281 4.376 3.960 0.225 0.000 0.213 111 G HA3 0.281 4.376 3.960 0.225 0.000 0.213 111 G C 0.033 174.895 174.900 -0.063 0.000 1.156 111 G CA -0.095 44.979 45.100 -0.044 0.000 0.763 111 G HN 0.575 nan 8.290 nan 0.000 0.547 112 K N 0.737 121.090 120.400 -0.079 0.000 2.292 112 K HA 0.602 5.057 4.320 0.225 0.000 0.257 112 K C -0.504 175.985 176.600 -0.184 0.000 0.940 112 K CA -0.765 55.460 56.287 -0.104 0.000 0.811 112 K CB 2.536 34.995 32.500 -0.070 0.000 1.120 112 K HN 0.034 nan 8.250 nan 0.000 0.428 113 A N 4.541 127.192 122.820 -0.282 0.000 2.515 113 A HA 0.192 4.647 4.320 0.225 0.000 0.263 113 A C -2.250 175.103 177.584 -0.385 0.000 1.096 113 A CA -0.955 50.717 52.037 -0.608 0.000 0.769 113 A CB -0.633 17.913 19.000 -0.756 0.000 1.040 113 A HN 0.352 nan 8.150 nan 0.000 0.505 114 P HA 0.149 nan 4.420 nan 0.000 0.266 114 P C -2.044 175.328 177.300 0.120 0.000 1.215 114 P CA -0.970 62.112 63.100 -0.030 0.000 0.763 114 P CB 0.544 32.259 31.700 0.025 0.000 0.806 115 P HA -0.031 nan 4.420 nan 0.000 0.221 115 P C 0.632 177.983 177.300 0.085 0.000 1.150 115 P CA 1.305 64.467 63.100 0.102 0.000 0.800 115 P CB -0.125 31.604 31.700 0.048 0.000 0.787 116 G N -1.275 107.555 108.800 0.050 0.000 2.660 116 G HA2 -0.127 3.968 3.960 0.225 0.000 0.247 116 G HA3 -0.127 3.968 3.960 0.225 0.000 0.247 116 G C 0.432 175.328 174.900 -0.007 0.000 1.328 116 G CA 0.053 45.160 45.100 0.011 0.000 0.884 116 G HN 0.181 nan 8.290 nan 0.000 0.531 117 T N -2.748 111.793 114.554 -0.022 0.000 3.084 117 T HA 0.368 4.853 4.350 0.225 0.000 0.270 117 T C 0.253 174.944 174.700 -0.014 0.000 1.008 117 T CA 0.967 63.054 62.100 -0.021 0.000 0.900 117 T CB 0.534 69.382 68.868 -0.033 0.000 1.084 117 T HN 0.695 nan 8.240 nan 0.000 0.538 118 D N 3.003 123.396 120.400 -0.010 0.000 2.339 118 D HA 0.223 4.998 4.640 0.225 0.000 0.256 118 D C -1.568 174.731 176.300 -0.001 0.000 1.214 118 D CA -2.105 51.892 54.000 -0.006 0.000 0.877 118 D CB 1.870 42.667 40.800 -0.005 0.000 1.111 118 D HN 0.040 nan 8.370 nan 0.000 0.478 119 P HA -0.021 nan 4.420 nan 0.000 0.225 119 P C 0.529 177.831 177.300 0.003 0.000 1.148 119 P CA 0.651 63.751 63.100 0.000 0.000 0.779 119 P CB 0.393 32.092 31.700 -0.001 0.000 0.780 120 N N -1.393 117.309 118.700 0.003 0.000 2.250 120 N HA 0.036 4.911 4.740 0.225 0.000 0.190 120 N C 0.443 175.957 175.510 0.007 0.000 1.116 120 N CA 0.318 53.371 53.050 0.004 0.000 0.881 120 N CB 0.704 39.193 38.487 0.003 0.000 1.006 120 N HN 0.287 nan 8.380 nan 0.000 0.491 121 Q N 0.573 120.378 119.800 0.008 0.000 2.295 121 Q HA 0.229 4.704 4.340 0.225 0.000 0.268 121 Q C -1.561 174.449 176.000 0.016 0.000 1.010 121 Q CA -0.576 55.234 55.803 0.012 0.000 0.856 121 Q CB 2.102 30.845 28.738 0.008 0.000 1.349 121 Q HN -0.165 nan 8.270 nan 0.000 0.412 122 K N 3.784 124.200 120.400 0.027 0.000 2.144 122 K HA 0.385 4.840 4.320 0.225 0.000 0.270 122 K C -0.252 176.373 176.600 0.042 0.000 1.005 122 K CA -0.472 55.841 56.287 0.044 0.000 0.932 122 K CB 0.718 33.253 32.500 0.059 0.000 1.021 122 K HN 0.615 nan 8.250 nan 0.000 0.462 123 I N 5.073 125.677 120.570 0.057 0.000 2.556 123 I HA -0.006 4.299 4.170 0.225 0.000 0.284 123 I C 0.031 176.139 176.117 -0.014 0.000 1.114 123 I CA -0.003 61.279 61.300 -0.030 0.000 1.418 123 I CB 0.337 38.303 38.000 -0.057 0.000 1.394 123 I HN 0.346 nan 8.210 nan 0.000 0.552 124 L N 7.230 128.376 121.223 -0.129 0.000 2.309 124 L HA 0.438 4.913 4.340 0.225 0.000 0.282 124 L C -0.978 175.786 176.870 -0.177 0.000 1.036 124 L CA -0.651 54.175 54.840 -0.024 0.000 0.806 124 L CB 0.846 42.909 42.059 0.007 0.000 1.220 124 L HN 0.409 nan 8.230 nan 0.000 0.429 125 Y N 0.288 120.611 120.300 0.038 0.000 2.485 125 Y HA 0.544 5.233 4.550 0.231 0.000 0.345 125 Y C 0.061 175.987 175.900 0.043 0.000 0.998 125 Y CA -0.882 57.243 58.100 0.042 0.000 1.059 125 Y CB 2.463 40.948 38.460 0.042 0.000 1.234 125 Y HN 0.354 nan 8.280 nan 0.000 0.461 126 T N 1.336 116.010 114.554 0.201 0.000 2.949 126 T HA 0.306 4.791 4.350 0.225 0.000 0.300 126 T C -0.944 173.839 174.700 0.140 0.000 0.988 126 T CA -0.827 61.351 62.100 0.130 0.000 0.993 126 T CB 1.154 70.066 68.868 0.073 0.000 0.984 126 T HN 0.492 nan 8.240 nan 0.000 0.442 127 S N 3.953 119.739 115.700 0.143 0.000 2.448 127 S HA 0.633 5.238 4.470 0.225 0.000 0.320 127 S C -0.241 174.437 174.600 0.129 0.000 1.071 127 S CA -0.703 57.605 58.200 0.181 0.000 1.113 127 S CB -0.172 63.172 63.200 0.239 0.000 0.972 127 S HN 0.566 nan 8.310 nan 0.000 0.465 128 I N 6.428 127.049 120.570 0.085 0.000 2.359 128 I HA 0.501 4.806 4.170 0.225 0.000 0.294 128 I C -0.892 175.259 176.117 0.056 0.000 0.987 128 I CA -0.925 60.339 61.300 -0.061 0.000 1.225 128 I CB 1.113 39.085 38.000 -0.046 0.000 1.366 128 I HN 0.697 nan 8.210 nan 0.000 0.466 129 Y N 2.663 122.950 120.300 -0.021 0.000 2.544 129 Y HA 0.653 5.337 4.550 0.224 0.000 0.342 129 Y C -0.661 175.211 175.900 -0.046 0.000 1.062 129 Y CA -1.227 56.865 58.100 -0.014 0.000 1.023 129 Y CB 1.282 39.740 38.460 -0.005 0.000 1.308 129 Y HN 0.397 nan 8.280 nan 0.000 0.457 130 S N 0.634 116.423 115.700 0.147 0.000 2.475 130 S HA 0.346 4.951 4.470 0.225 0.000 0.298 130 S C 0.829 175.506 174.600 0.128 0.000 1.119 130 S CA -0.071 58.162 58.200 0.055 0.000 1.085 130 S CB 0.986 64.212 63.200 0.042 0.000 1.028 130 S HN 1.055 nan 8.310 nan 0.000 0.489 131 S N 2.546 118.319 115.700 0.122 0.000 2.507 131 S HA -0.022 4.583 4.470 0.225 0.000 0.235 131 S C 0.480 175.168 174.600 0.146 0.000 0.988 131 S CA 0.758 59.073 58.200 0.192 0.000 0.944 131 S CB -0.210 63.192 63.200 0.336 0.000 0.762 131 S HN 0.779 nan 8.310 nan 0.000 0.526 132 D N 1.305 121.778 120.400 0.122 0.000 2.368 132 D HA 0.121 4.896 4.640 0.225 0.000 0.218 132 D C -0.434 175.917 176.300 0.086 0.000 1.112 132 D CA 0.008 54.064 54.000 0.093 0.000 0.834 132 D CB 0.002 40.851 40.800 0.082 0.000 0.953 132 D HN 0.391 nan 8.370 nan 0.000 0.505 133 D N 1.334 121.794 120.400 0.100 0.000 2.338 133 D HA 0.017 4.792 4.640 0.225 0.000 0.255 133 D C 0.971 177.299 176.300 0.047 0.000 1.237 133 D CA -0.108 53.956 54.000 0.107 0.000 0.883 133 D CB 0.910 41.796 40.800 0.143 0.000 1.087 133 D HN -0.146 nan 8.370 nan 0.000 0.485 134 M N 4.222 123.837 119.600 0.025 0.000 2.431 134 M HA 0.051 4.666 4.480 0.225 0.000 0.237 134 M C 0.953 177.208 176.300 -0.075 0.000 1.130 134 M CA -0.164 55.130 55.300 -0.010 0.000 1.002 134 M CB 0.274 32.877 32.600 0.005 0.000 1.524 134 M HN 0.460 nan 8.290 nan 0.000 0.482 135 I N -0.812 119.653 120.570 -0.176 0.000 3.136 135 I HA 0.139 4.444 4.170 0.225 0.000 0.262 135 I C 0.719 176.635 176.117 -0.335 0.000 1.132 135 I CA 0.740 61.836 61.300 -0.339 0.000 1.450 135 I CB -0.046 37.517 38.000 -0.728 0.000 1.315 135 I HN -0.180 nan 8.210 nan 0.000 0.460 136 V N 4.062 123.768 119.914 -0.347 0.000 2.350 136 V HA 0.317 4.572 4.120 0.225 0.000 0.285 136 V C 0.325 176.337 176.094 -0.137 0.000 1.014 136 V CA -0.611 61.554 62.300 -0.224 0.000 0.831 136 V CB 1.543 33.263 31.823 -0.171 0.000 1.000 136 V HN 0.148 nan 8.190 nan 0.000 0.433 137 M N 3.207 122.723 119.600 -0.140 0.000 2.249 137 M HA 0.135 4.750 4.480 0.225 0.000 0.340 137 M C 1.531 177.729 176.300 -0.170 0.000 1.166 137 M CA 0.631 55.894 55.300 -0.062 0.000 1.115 137 M CB -0.564 32.113 32.600 0.128 0.000 1.606 137 M HN 0.620 nan 8.290 nan 0.000 0.448 138 N N 1.507 120.159 118.700 -0.081 0.000 2.205 138 N HA -0.230 4.645 4.740 0.225 0.000 0.186 138 N C 1.375 176.675 175.510 -0.349 0.000 1.015 138 N CA 1.357 54.253 53.050 -0.257 0.000 0.862 138 N CB -0.250 38.158 38.487 -0.133 0.000 0.986 138 N HN 0.715 nan 8.380 nan 0.000 0.429 139 Y N 0.309 120.484 120.300 -0.208 0.000 2.333 139 Y HA -0.015 4.671 4.550 0.227 0.000 0.290 139 Y C 1.694 177.493 175.900 -0.168 0.000 1.144 139 Y CA 0.697 58.691 58.100 -0.176 0.000 1.228 139 Y CB -0.584 37.815 38.460 -0.103 0.000 0.985 139 Y HN 0.006 nan 8.280 nan 0.000 0.542 140 L N -0.388 120.306 121.223 -0.882 0.000 2.240 140 L HA -0.070 4.405 4.340 0.225 0.000 0.211 140 L C 2.235 178.890 176.870 -0.358 0.000 1.106 140 L CA 1.040 55.480 54.840 -0.666 0.000 0.793 140 L CB -0.366 41.287 42.059 -0.677 0.000 0.927 140 L HN 0.230 nan 8.230 nan 0.000 0.446 141 S N -0.988 114.491 115.700 -0.368 0.000 2.421 141 S HA 0.063 4.668 4.470 0.225 0.000 0.224 141 S C 0.807 175.264 174.600 -0.239 0.000 1.035 141 S CA 0.067 58.108 58.200 -0.264 0.000 0.953 141 S CB -0.004 63.041 63.200 -0.258 0.000 0.810 141 S HN 0.301 nan 8.310 nan 0.000 0.497 142 R N 1.374 121.636 120.500 -0.397 0.000 2.502 142 R HA 0.159 4.634 4.340 0.225 0.000 0.292 142 R C -0.771 175.488 176.300 -0.068 0.000 0.998 142 R CA 0.410 56.403 56.100 -0.180 0.000 1.056 142 R CB 0.043 30.244 30.300 -0.164 0.000 0.939 142 R HN 0.277 nan 8.270 nan 0.000 0.411 143 L N 3.721 124.942 121.223 -0.004 0.000 2.325 143 L HA 0.214 4.689 4.340 0.225 0.000 0.281 143 L C -0.595 176.255 176.870 -0.033 0.000 1.004 143 L CA -1.002 53.813 54.840 -0.042 0.000 0.823 143 L CB 1.848 43.865 42.059 -0.070 0.000 1.236 143 L HN 0.517 nan 8.230 nan 0.000 0.415 144 D N 3.103 123.476 120.400 -0.044 0.000 2.487 144 D HA 0.256 5.031 4.640 0.225 0.000 0.243 144 D C 1.093 177.367 176.300 -0.044 0.000 1.154 144 D CA 1.399 55.381 54.000 -0.030 0.000 0.876 144 D CB 1.200 41.982 40.800 -0.030 0.000 1.161 144 D HN 0.845 nan 8.370 nan 0.000 0.478 145 G N 1.060 109.852 108.800 -0.013 0.000 2.217 145 G HA2 -0.166 3.929 3.960 0.225 0.000 0.246 145 G HA3 -0.166 3.929 3.960 0.225 0.000 0.246 145 G C 0.517 175.428 174.900 0.018 0.000 0.990 145 G CA 0.285 45.383 45.100 -0.005 0.000 0.627 145 G HN 0.861 nan 8.290 nan 0.000 0.522 146 A N -0.181 122.649 122.820 0.017 0.000 2.242 146 A HA 0.808 5.263 4.320 0.225 0.000 0.304 146 A C 0.689 178.327 177.584 0.090 0.000 1.100 146 A CA 0.237 52.320 52.037 0.077 0.000 0.860 146 A CB 0.507 19.553 19.000 0.077 0.000 1.168 146 A HN 0.701 nan 8.150 nan 0.000 0.503 147 R N 1.680 122.245 120.500 0.108 0.000 2.248 147 R HA 0.094 4.569 4.340 0.225 0.000 0.337 147 R C -1.082 175.264 176.300 0.078 0.000 1.106 147 R CA -0.246 55.901 56.100 0.078 0.000 0.959 147 R CB -0.283 30.058 30.300 0.068 0.000 1.075 147 R HN 0.707 nan 8.270 nan 0.000 0.480 148 N N 3.688 122.438 118.700 0.083 0.000 2.419 148 N HA 0.157 5.032 4.740 0.225 0.000 0.264 148 N C -1.053 174.424 175.510 -0.055 0.000 1.031 148 N CA -0.182 52.935 53.050 0.111 0.000 0.951 148 N CB 2.136 40.770 38.487 0.245 0.000 1.101 148 N HN 0.231 nan 8.380 nan 0.000 0.488 149 V N 2.460 122.217 119.914 -0.262 0.000 2.443 149 V HA 0.240 4.495 4.120 0.225 0.000 0.293 149 V C 0.069 175.724 176.094 -0.732 0.000 1.021 149 V CA -0.790 61.300 62.300 -0.351 0.000 0.848 149 V CB 1.772 33.470 31.823 -0.209 0.000 0.998 149 V HN 0.564 nan 8.190 nan 0.000 0.424 150 Q N 5.126 124.546 119.800 -0.633 0.000 2.278 150 Q HA 0.699 5.174 4.340 0.225 0.000 0.257 150 Q C -0.681 174.999 176.000 -0.534 0.000 0.928 150 Q CA -0.461 54.936 55.803 -0.677 0.000 0.932 150 Q CB 1.598 30.159 28.738 -0.295 0.000 1.221 150 Q HN 0.889 nan 8.270 nan 0.000 0.434 151 I N -0.292 119.956 120.570 -0.537 0.000 3.133 151 I HA 0.625 4.930 4.170 0.225 0.000 0.311 151 I C -0.796 174.903 176.117 -0.697 0.000 1.072 151 I CA -1.044 59.939 61.300 -0.528 0.000 1.015 151 I CB 2.123 39.966 38.000 -0.262 0.000 1.233 151 I HN 0.562 nan 8.210 nan 0.000 0.473 152 H N 0.351 119.407 119.070 -0.023 0.000 2.928 152 H HA 0.430 5.122 4.556 0.226 0.000 0.371 152 H C 0.308 175.631 175.328 -0.009 0.000 1.186 152 H CA -0.224 55.822 56.048 -0.003 0.000 1.134 152 H CB 1.949 31.711 29.762 0.001 0.000 1.824 152 H HN 1.095 nan 8.280 nan 0.000 0.554 153 G N 0.583 109.461 108.800 0.131 0.000 2.147 153 G HA2 -0.231 3.864 3.960 0.225 0.000 0.244 153 G HA3 -0.231 3.864 3.960 0.225 0.000 0.244 153 G C -0.419 174.499 174.900 0.029 0.000 1.005 153 G CA 0.398 45.537 45.100 0.065 0.000 0.713 153 G HN 0.441 nan 8.290 nan 0.000 0.515 154 V N -0.235 119.695 119.914 0.027 0.000 2.709 154 V HA 0.833 5.088 4.120 0.225 0.000 0.308 154 V C 0.937 177.054 176.094 0.038 0.000 1.062 154 V CA -0.278 62.027 62.300 0.009 0.000 0.901 154 V CB 1.753 33.561 31.823 -0.025 0.000 1.003 154 V HN 0.741 nan 8.190 nan 0.000 0.425 155 G N 0.294 109.119 108.800 0.041 0.000 2.547 155 G HA2 0.320 4.415 3.960 0.225 0.000 0.291 155 G HA3 0.320 4.415 3.960 0.225 0.000 0.291 155 G C 0.584 175.555 174.900 0.118 0.000 1.211 155 G CA 0.025 45.173 45.100 0.079 0.000 0.950 155 G HN 0.895 nan 8.290 nan 0.000 0.504 156 H N 0.223 119.329 119.070 0.060 0.000 2.289 156 H HA -0.118 4.573 4.556 0.226 0.000 0.296 156 H C 2.491 177.924 175.328 0.174 0.000 1.091 156 H CA 2.361 58.473 56.048 0.107 0.000 1.274 156 H CB 0.126 29.932 29.762 0.074 0.000 1.364 156 H HN 0.246 nan 8.280 nan 0.000 0.490 157 M N -0.511 119.150 119.600 0.101 0.000 2.319 157 M HA 0.046 4.661 4.480 0.225 0.000 0.265 157 M C 2.536 178.809 176.300 -0.044 0.000 1.068 157 M CA 1.113 56.405 55.300 -0.014 0.000 1.118 157 M CB -1.193 31.437 32.600 0.050 0.000 1.395 157 M HN 0.489 nan 8.290 nan 0.000 0.435 158 G N 0.139 108.940 108.800 0.002 0.000 2.470 158 G HA2 -0.118 3.977 3.960 0.225 0.000 0.220 158 G HA3 -0.118 3.977 3.960 0.225 0.000 0.220 158 G C 1.665 176.535 174.900 -0.049 0.000 1.121 158 G CA 0.259 45.359 45.100 0.001 0.000 0.766 158 G HN 0.402 nan 8.290 nan 0.000 0.553 159 L N -0.176 120.994 121.223 -0.088 0.000 2.127 159 L HA -0.038 4.437 4.340 0.225 0.000 0.211 159 L C 2.629 179.372 176.870 -0.211 0.000 1.089 159 L CA 0.543 55.307 54.840 -0.126 0.000 0.757 159 L CB -0.278 41.740 42.059 -0.068 0.000 0.899 159 L HN 0.205 nan 8.230 nan 0.000 0.434 160 L N -1.873 119.174 121.223 -0.294 0.000 2.456 160 L HA -0.171 4.304 4.340 0.225 0.000 0.224 160 L C 1.054 177.617 176.870 -0.512 0.000 1.148 160 L CA 0.969 55.550 54.840 -0.432 0.000 0.825 160 L CB -0.147 41.566 42.059 -0.577 0.000 0.937 160 L HN 0.258 nan 8.230 nan 0.000 0.450 161 Y N -2.157 118.029 120.300 -0.190 0.000 2.675 161 Y HA 0.201 4.889 4.550 0.229 0.000 0.248 161 Y C 1.063 176.625 175.900 -0.563 0.000 1.161 161 Y CA -0.475 57.493 58.100 -0.219 0.000 1.203 161 Y CB 0.709 39.112 38.460 -0.095 0.000 1.262 161 Y HN -0.115 nan 8.280 nan 0.000 0.544 162 S N 0.523 115.906 115.700 -0.529 0.000 2.505 162 S HA 0.084 4.689 4.470 0.225 0.000 0.276 162 S C 1.454 175.529 174.600 -0.875 0.000 1.274 162 S CA 0.251 58.140 58.200 -0.518 0.000 1.053 162 S CB 0.752 63.768 63.200 -0.306 0.000 0.919 162 S HN 0.475 nan 8.310 nan 0.000 0.490 163 S N 4.265 119.602 115.700 -0.605 0.000 2.382 163 S HA -0.223 4.383 4.470 0.225 0.000 0.228 163 S C 1.801 176.207 174.600 -0.323 0.000 1.027 163 S CA 1.282 59.196 58.200 -0.477 0.000 0.991 163 S CB -0.657 62.432 63.200 -0.185 0.000 0.823 163 S HN 0.881 nan 8.310 nan 0.000 0.469 164 Q N 0.938 120.590 119.800 -0.247 0.000 2.079 164 Q HA -0.060 4.415 4.340 0.225 0.000 0.200 164 Q C 2.058 177.954 176.000 -0.173 0.000 0.974 164 Q CA 1.654 57.361 55.803 -0.161 0.000 0.840 164 Q CB -0.320 28.343 28.738 -0.126 0.000 0.898 164 Q HN 0.471 nan 8.270 nan 0.000 0.430 165 V N 0.446 120.221 119.914 -0.233 0.000 2.343 165 V HA -0.262 3.993 4.120 0.225 0.000 0.247 165 V C 1.998 178.019 176.094 -0.121 0.000 1.051 165 V CA 1.675 63.870 62.300 -0.174 0.000 1.036 165 V CB -0.808 30.900 31.823 -0.191 0.000 0.654 165 V HN 0.447 nan 8.190 nan 0.000 0.451 166 Y N 0.369 120.437 120.300 -0.386 0.000 2.128 166 Y HA -0.228 4.460 4.550 0.230 0.000 0.284 166 Y C 3.002 178.596 175.900 -0.510 0.000 1.154 166 Y CA 1.370 59.039 58.100 -0.718 0.000 1.149 166 Y CB -1.448 36.150 38.460 -1.437 0.000 0.976 166 Y HN 0.282 nan 8.280 nan 0.000 0.505 167 S N -0.096 115.512 115.700 -0.154 0.000 2.370 167 S HA -0.159 4.446 4.470 0.225 0.000 0.226 167 S C 2.085 176.702 174.600 0.029 0.000 1.033 167 S CA 1.247 59.455 58.200 0.013 0.000 1.011 167 S CB -0.499 62.710 63.200 0.014 0.000 0.852 167 S HN 0.422 nan 8.310 nan 0.000 0.457 168 L N 0.620 121.832 121.223 -0.018 0.000 2.156 168 L HA 0.008 4.483 4.340 0.225 0.000 0.208 168 L C 2.315 179.188 176.870 0.005 0.000 1.095 168 L CA 0.891 55.726 54.840 -0.008 0.000 0.770 168 L CB -0.443 41.593 42.059 -0.039 0.000 0.914 168 L HN 0.356 nan 8.230 nan 0.000 0.439 169 I N -0.042 120.522 120.570 -0.010 0.000 2.252 169 I HA -0.294 4.011 4.170 0.225 0.000 0.245 169 I C 2.706 178.806 176.117 -0.027 0.000 1.102 169 I CA 1.248 62.532 61.300 -0.025 0.000 1.385 169 I CB -0.256 37.712 38.000 -0.053 0.000 1.064 169 I HN 0.237 nan 8.210 nan 0.000 0.414 170 K N 1.325 121.743 120.400 0.031 0.000 2.032 170 K HA -0.236 4.219 4.320 0.225 0.000 0.209 170 K C 1.942 178.632 176.600 0.149 0.000 1.048 170 K CA 1.741 58.076 56.287 0.080 0.000 0.927 170 K CB -0.040 32.605 32.500 0.242 0.000 0.712 170 K HN 0.316 nan 8.250 nan 0.000 0.441 171 E N -0.681 119.589 120.200 0.116 0.000 2.085 171 E HA -0.166 4.319 4.350 0.225 0.000 0.194 171 E C 2.018 178.675 176.600 0.096 0.000 0.994 171 E CA 1.186 57.649 56.400 0.106 0.000 0.801 171 E CB -0.206 29.538 29.700 0.073 0.000 0.743 171 E HN 0.572 nan 8.360 nan 0.000 0.453 172 G N 1.169 110.010 108.800 0.068 0.000 2.402 172 G HA2 -0.212 3.883 3.960 0.225 0.000 0.216 172 G HA3 -0.212 3.883 3.960 0.225 0.000 0.216 172 G C 1.543 176.487 174.900 0.074 0.000 1.162 172 G CA 0.314 45.448 45.100 0.056 0.000 0.777 172 G HN 0.094 nan 8.290 nan 0.000 0.539 173 L N 0.546 121.822 121.223 0.088 0.000 2.362 173 L HA 0.037 4.512 4.340 0.225 0.000 0.219 173 L C 1.567 178.592 176.870 0.258 0.000 1.134 173 L CA 0.425 55.360 54.840 0.158 0.000 0.807 173 L CB -0.221 41.919 42.059 0.134 0.000 0.927 173 L HN 0.128 nan 8.230 nan 0.000 0.447 174 N N 0.329 119.173 118.700 0.240 0.000 2.276 174 N HA 0.097 4.972 4.740 0.225 0.000 0.212 174 N C 1.153 176.743 175.510 0.134 0.000 1.127 174 N CA 0.824 54.005 53.050 0.219 0.000 0.834 174 N CB 0.916 39.538 38.487 0.225 0.000 1.014 174 N HN 0.346 nan 8.380 nan 0.000 0.491 175 G N -0.247 108.618 108.800 0.108 0.000 2.132 175 G HA2 -0.233 3.862 3.960 0.225 0.000 0.234 175 G HA3 -0.233 3.862 3.960 0.225 0.000 0.234 175 G C 0.928 175.866 174.900 0.063 0.000 0.989 175 G CA 0.104 45.247 45.100 0.072 0.000 0.676 175 G HN 0.451 nan 8.290 nan 0.000 0.522 176 G N 0.069 108.910 108.800 0.069 0.000 2.920 176 G HA2 0.487 4.582 3.960 0.225 0.000 0.208 176 G HA3 0.487 4.582 3.960 0.225 0.000 0.208 176 G C 1.045 175.979 174.900 0.057 0.000 1.159 176 G CA 1.052 46.188 45.100 0.061 0.000 0.784 176 G HN 1.159 nan 8.290 nan 0.000 0.535 177 G N -0.814 108.020 108.800 0.057 0.000 2.621 177 G HA2 0.536 4.631 3.960 0.225 0.000 0.271 177 G HA3 0.536 4.631 3.960 0.225 0.000 0.271 177 G C -0.331 174.617 174.900 0.080 0.000 1.236 177 G CA -0.406 44.737 45.100 0.071 0.000 0.958 177 G HN 0.395 nan 8.290 nan 0.000 0.512 178 Q N -1.214 118.654 119.800 0.113 0.000 2.615 178 Q HA 0.465 4.940 4.340 0.225 0.000 0.298 178 Q C -1.415 174.677 176.000 0.154 0.000 1.023 178 Q CA -0.977 54.890 55.803 0.107 0.000 0.768 178 Q CB 2.455 31.242 28.738 0.081 0.000 1.500 178 Q HN 0.463 nan 8.270 nan 0.000 0.441 179 N N 0.400 119.170 118.700 0.117 0.000 3.049 179 N HA 0.045 4.920 4.740 0.225 0.000 0.241 179 N C -1.021 174.528 175.510 0.065 0.000 1.323 179 N CA 0.082 53.200 53.050 0.115 0.000 0.824 179 N CB 1.264 39.858 38.487 0.178 0.000 1.557 179 N HN 0.705 nan 8.380 nan 0.000 0.612 180 T N -1.269 113.310 114.554 0.043 0.000 3.235 180 T HA 0.273 4.758 4.350 0.225 0.000 0.251 180 T C 0.548 175.258 174.700 0.018 0.000 1.060 180 T CA -0.154 61.964 62.100 0.030 0.000 0.949 180 T CB -0.039 68.845 68.868 0.026 0.000 1.020 180 T HN 0.193 nan 8.240 nan 0.000 0.564 181 N N 0.000 118.708 118.700 0.014 0.000 1.763 181 N HA 0.000 4.875 4.740 0.225 0.000 0.220 181 N CA 0.000 53.052 53.050 0.003 0.000 0.885 181 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 181 N HN 0.000 nan 8.380 nan 0.000 0.667