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 1lwk_1_A DATA FIRST_RESID 2 DATA SEQUENCE NIFEXLRIDE GLRLKIYKDT EGYYTIGIGH LLTKSPSLNA AKSELDKAIG DATA SEQUENCE RNTNGVITKD EAEKLFNQDV DAAVRGILRN AKXKPXYDSX DAVRRAAXIN DATA SEQUENCE XVFQXGETRX AGFTNSXRXX QQKRWDEAAV NXAKSRWYNQ TPNRAKRVIT DATA SEQUENCE TXRTGTWDAY K 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.409 175.510 -0.168 0.000 1.280 2 N CA 0.000 52.934 53.050 -0.192 0.000 0.885 2 N CB 0.000 38.489 38.487 0.004 0.000 1.341 3 I N -0.153 120.411 120.570 -0.010 0.000 2.151 3 I HA -0.036 4.133 4.170 -0.001 0.000 0.243 3 I C 1.298 177.288 176.117 -0.211 0.000 1.080 3 I CA 1.535 62.770 61.300 -0.108 0.000 1.339 3 I CB -0.570 37.336 38.000 -0.157 0.000 1.039 3 I HN 0.601 nan 8.210 nan 0.000 0.409 4 F N 0.750 120.618 119.950 -0.137 0.000 2.084 4 F HA -0.087 4.439 4.527 -0.001 0.000 0.296 4 F C 1.781 177.621 175.800 0.066 0.000 1.111 4 F CA 1.012 58.946 58.000 -0.111 0.000 1.224 4 F CB -0.940 37.945 39.000 -0.191 0.000 0.991 4 F HN 0.054 nan 8.300 nan 0.000 0.471 8 R N 1.558 122.095 120.500 0.061 0.000 2.096 8 R HA -0.017 4.322 4.340 -0.001 0.000 0.235 8 R C 1.799 178.085 176.300 -0.024 0.000 1.127 8 R CA 1.958 58.019 56.100 -0.065 0.000 0.968 8 R CB -0.414 29.917 30.300 0.051 0.000 0.861 8 R HN 0.432 nan 8.270 nan 0.000 0.440 9 I N 0.315 120.914 120.570 0.049 0.000 2.286 9 I HA -0.204 3.965 4.170 -0.001 0.000 0.245 9 I C 1.168 177.336 176.117 0.084 0.000 1.104 9 I CA 1.495 62.846 61.300 0.086 0.000 1.397 9 I CB -0.206 37.910 38.000 0.194 0.000 1.072 9 I HN 0.207 nan 8.210 nan 0.000 0.417 10 D N 0.112 120.585 120.400 0.121 0.000 2.323 10 D HA -0.078 4.561 4.640 -0.001 0.000 0.209 10 D C 1.952 178.292 176.300 0.066 0.000 0.973 10 D CA 0.719 54.786 54.000 0.112 0.000 0.874 10 D CB 0.118 41.024 40.800 0.176 0.000 0.930 10 D HN 0.340 nan 8.370 nan 0.000 0.521 11 E N 0.222 120.436 120.200 0.023 0.000 2.201 11 E HA 0.215 4.565 4.350 -0.001 0.000 0.193 11 E C 1.234 177.839 176.600 0.008 0.000 0.957 11 E CA 0.439 56.856 56.400 0.028 0.000 0.858 11 E CB 0.733 30.433 29.700 -0.001 0.000 0.816 11 E HN 0.174 nan 8.360 nan 0.000 0.475 12 G N 1.397 110.171 108.800 -0.044 0.000 2.730 12 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.686 12 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.686 12 G C -1.286 173.566 174.900 -0.079 0.000 1.343 12 G CA -0.330 44.733 45.100 -0.060 0.000 0.826 12 G HN 0.093 nan 8.290 nan 0.000 0.582 13 L N 0.716 121.891 121.223 -0.080 0.000 2.343 13 L HA 0.951 5.290 4.340 -0.001 0.000 0.278 13 L C -0.105 176.726 176.870 -0.065 0.000 0.996 13 L CA -1.202 53.600 54.840 -0.063 0.000 0.831 13 L CB 1.631 43.658 42.059 -0.054 0.000 1.232 13 L HN 0.991 nan 8.230 nan 0.000 0.413 14 R N 3.949 124.428 120.500 -0.034 0.000 2.538 14 R HA 0.572 4.911 4.340 -0.001 0.000 0.292 14 R C -0.627 175.705 176.300 0.053 0.000 1.008 14 R CA -0.386 55.690 56.100 -0.040 0.000 0.896 14 R CB 1.082 31.269 30.300 -0.189 0.000 1.187 14 R HN 0.717 nan 8.270 nan 0.000 0.440 15 L N 2.353 123.600 121.223 0.040 0.000 2.607 15 L HA 0.394 4.734 4.340 -0.001 0.000 0.228 15 L C 0.267 177.182 176.870 0.075 0.000 1.123 15 L CA 0.223 55.096 54.840 0.055 0.000 0.890 15 L CB 0.005 42.084 42.059 0.032 0.000 1.103 15 L HN 0.353 nan 8.230 nan 0.000 0.468 16 K N 0.849 121.309 120.400 0.099 0.000 2.324 16 K HA 0.509 4.828 4.320 -0.001 0.000 0.253 16 K C -0.312 176.426 176.600 0.231 0.000 0.932 16 K CA -0.818 55.544 56.287 0.124 0.000 0.799 16 K CB 2.718 35.273 32.500 0.092 0.000 1.154 16 K HN -0.090 nan 8.250 nan 0.000 0.425 17 I N 3.663 124.359 120.570 0.210 0.000 2.932 17 I HA -0.106 4.064 4.170 -0.001 0.000 0.295 17 I C 0.033 176.370 176.117 0.367 0.000 1.227 17 I CA 0.608 62.061 61.300 0.254 0.000 1.429 17 I CB -0.153 37.957 38.000 0.183 0.000 1.339 17 I HN 0.623 nan 8.210 nan 0.000 0.589 18 Y N 3.080 123.481 120.300 0.167 0.000 2.744 18 Y HA 0.651 5.200 4.550 -0.001 0.000 0.330 18 Y C -1.533 174.413 175.900 0.078 0.000 1.263 18 Y CA -1.551 56.618 58.100 0.115 0.000 1.065 18 Y CB 1.016 39.511 38.460 0.060 0.000 1.306 18 Y HN 0.275 nan 8.280 nan 0.000 0.459 19 K N 1.670 122.044 120.400 -0.043 0.000 2.207 19 K HA 0.308 4.628 4.320 -0.001 0.000 0.255 19 K C -1.217 175.366 176.600 -0.029 0.000 0.941 19 K CA -0.923 55.235 56.287 -0.215 0.000 0.825 19 K CB 1.441 33.772 32.500 -0.282 0.000 1.119 19 K HN 0.742 nan 8.250 nan 0.000 0.430 20 D N 0.244 120.583 120.400 -0.101 0.000 2.398 20 D HA 0.001 4.641 4.640 -0.001 0.000 0.264 20 D C 0.616 176.905 176.300 -0.018 0.000 1.263 20 D CA -0.377 53.642 54.000 0.031 0.000 1.037 20 D CB -0.043 40.771 40.800 0.023 0.000 1.101 20 D HN 0.372 nan 8.370 nan 0.000 0.551 21 T N -0.787 113.764 114.554 -0.005 0.000 2.977 21 T HA -0.103 4.247 4.350 -0.001 0.000 0.271 21 T C 1.136 175.765 174.700 -0.118 0.000 1.105 21 T CA 0.953 63.025 62.100 -0.047 0.000 1.116 21 T CB -0.127 68.722 68.868 -0.032 0.000 0.878 21 T HN 0.395 nan 8.240 nan 0.000 0.509 22 E N 0.037 120.124 120.200 -0.188 0.000 2.442 22 E HA 0.147 4.496 4.350 -0.001 0.000 0.195 22 E C 1.753 177.988 176.600 -0.609 0.000 1.030 22 E CA 0.462 56.635 56.400 -0.379 0.000 0.869 22 E CB 0.186 29.584 29.700 -0.502 0.000 0.857 22 E HN 0.583 nan 8.360 nan 0.000 0.505 23 G N 1.094 109.634 108.800 -0.434 0.000 2.175 23 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.244 23 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.244 23 G C 0.004 174.672 174.900 -0.386 0.000 0.982 23 G CA -0.000 44.866 45.100 -0.389 0.000 0.641 23 G HN 0.308 nan 8.290 nan 0.000 0.527 24 Y N 0.177 120.369 120.300 -0.180 0.000 2.335 24 Y HA 0.484 5.033 4.550 -0.001 0.000 0.331 24 Y C 1.057 176.818 175.900 -0.232 0.000 1.094 24 Y CA -1.355 56.640 58.100 -0.174 0.000 1.253 24 Y CB 0.463 38.871 38.460 -0.086 0.000 1.203 24 Y HN 0.201 nan 8.280 nan 0.000 0.508 25 Y N 1.935 122.274 120.300 0.065 0.000 2.717 25 Y HA 0.099 4.648 4.550 -0.001 0.000 0.330 25 Y C 0.540 176.349 175.900 -0.151 0.000 1.217 25 Y CA 0.292 58.355 58.100 -0.061 0.000 1.506 25 Y CB 0.068 38.515 38.460 -0.022 0.000 1.268 25 Y HN 0.493 nan 8.280 nan 0.000 0.561 26 T N 4.348 118.799 114.554 -0.172 0.000 2.853 26 T HA 0.668 5.018 4.350 -0.001 0.000 0.311 26 T C -1.272 173.230 174.700 -0.330 0.000 1.307 26 T CA -0.714 61.169 62.100 -0.362 0.000 1.019 26 T CB 2.009 70.431 68.868 -0.743 0.000 1.264 26 T HN 0.543 nan 8.240 nan 0.000 0.497 27 I N -0.091 120.503 120.570 0.041 0.000 3.195 27 I HA 0.621 4.790 4.170 -0.001 0.000 0.313 27 I C 0.676 176.971 176.117 0.297 0.000 1.237 27 I CA 0.328 61.786 61.300 0.265 0.000 0.963 27 I CB 1.699 39.806 38.000 0.177 0.000 1.278 27 I HN 0.964 nan 8.210 nan 0.000 0.460 28 G N 3.774 112.716 108.800 0.237 0.000 2.594 28 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.297 28 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.297 28 G C 0.037 175.016 174.900 0.131 0.000 1.273 28 G CA 0.379 45.567 45.100 0.146 0.000 0.974 28 G HN 0.801 nan 8.290 nan 0.000 0.552 29 I N 2.501 123.087 120.570 0.027 0.000 2.268 29 I HA 0.402 4.571 4.170 -0.001 0.000 0.298 29 I C 1.608 177.811 176.117 0.144 0.000 1.185 29 I CA 1.002 62.232 61.300 -0.116 0.000 1.548 29 I CB -0.455 37.112 38.000 -0.720 0.000 1.492 29 I HN 1.639 nan 8.210 nan 0.000 0.711 30 G N 3.081 112.030 108.800 0.247 0.000 2.225 30 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.267 30 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.267 30 G C 0.189 175.255 174.900 0.276 0.000 1.024 30 G CA 0.075 45.370 45.100 0.326 0.000 0.784 30 G HN 0.780 nan 8.290 nan 0.000 0.507 31 H N -0.362 118.794 119.070 0.143 0.000 2.846 31 H HA 0.509 5.065 4.556 -0.001 0.000 0.278 31 H C 0.621 175.946 175.328 -0.005 0.000 1.117 31 H CA -0.940 55.139 56.048 0.052 0.000 1.406 31 H CB 0.487 30.295 29.762 0.076 0.000 1.445 31 H HN 0.290 nan 8.280 nan 0.000 0.469 32 L N 6.291 127.259 121.223 -0.425 0.000 2.477 32 L HA 0.050 4.390 4.340 -0.001 0.000 0.272 32 L C -0.192 176.512 176.870 -0.277 0.000 1.157 32 L CA 0.521 55.193 54.840 -0.281 0.000 0.889 32 L CB -0.057 41.852 42.059 -0.249 0.000 1.158 32 L HN 0.873 nan 8.230 nan 0.000 0.473 33 L N 3.137 124.333 121.223 -0.044 0.000 2.130 33 L HA 0.207 4.546 4.340 -0.001 0.000 0.200 33 L C 0.761 177.621 176.870 -0.017 0.000 1.075 33 L CA 0.857 55.716 54.840 0.032 0.000 0.768 33 L CB -0.195 41.913 42.059 0.082 0.000 0.933 33 L HN 0.771 nan 8.230 nan 0.000 0.451 34 T N 0.170 114.728 114.554 0.007 0.000 3.393 34 T HA 0.171 4.521 4.350 -0.001 0.000 0.359 34 T C -1.567 173.136 174.700 0.004 0.000 1.380 34 T CA -0.925 61.162 62.100 -0.021 0.000 1.132 34 T CB 0.955 69.817 68.868 -0.011 0.000 1.284 34 T HN 0.176 nan 8.240 nan 0.000 0.477 35 K N 2.778 123.047 120.400 -0.219 0.000 2.220 35 K HA 0.610 4.930 4.320 -0.001 0.000 0.283 35 K C -0.469 176.079 176.600 -0.087 0.000 1.098 35 K CA -0.575 55.466 56.287 -0.411 0.000 0.928 35 K CB 0.711 32.374 32.500 -1.395 0.000 1.214 35 K HN 0.387 nan 8.250 nan 0.000 0.442 36 S N 3.121 118.892 115.700 0.119 0.000 2.596 36 S HA 0.200 4.669 4.470 -0.001 0.000 0.305 36 S C -2.346 172.432 174.600 0.297 0.000 1.086 36 S CA -0.913 57.369 58.200 0.136 0.000 0.909 36 S CB 1.298 64.533 63.200 0.058 0.000 1.106 36 S HN 0.388 nan 8.310 nan 0.000 0.450 37 P HA -0.026 nan 4.420 nan 0.000 0.219 37 P C 0.587 178.084 177.300 0.329 0.000 1.146 37 P CA 0.697 63.965 63.100 0.280 0.000 0.808 37 P CB -0.070 31.721 31.700 0.151 0.000 0.779 38 S N -0.058 115.735 115.700 0.155 0.000 2.465 38 S HA 0.086 4.555 4.470 -0.001 0.000 0.280 38 S C 1.212 175.682 174.600 -0.216 0.000 1.232 38 S CA -0.678 57.532 58.200 0.017 0.000 1.066 38 S CB -0.287 62.903 63.200 -0.017 0.000 0.929 38 S HN -0.144 nan 8.310 nan 0.000 0.494 39 L N 6.531 127.611 121.223 -0.239 0.000 2.079 39 L HA -0.077 4.262 4.340 -0.001 0.000 0.210 39 L C 1.622 178.285 176.870 -0.345 0.000 1.081 39 L CA 2.046 56.556 54.840 -0.550 0.000 0.752 39 L CB -1.166 40.757 42.059 -0.227 0.000 0.896 39 L HN 0.773 nan 8.230 nan 0.000 0.433 40 N N -0.090 118.505 118.700 -0.174 0.000 2.149 40 N HA -0.158 4.582 4.740 -0.001 0.000 0.188 40 N C 1.893 177.329 175.510 -0.124 0.000 1.019 40 N CA 1.461 54.438 53.050 -0.120 0.000 0.857 40 N CB -0.412 38.035 38.487 -0.066 0.000 0.997 40 N HN 0.536 nan 8.380 nan 0.000 0.426 41 A N 1.058 123.801 122.820 -0.130 0.000 1.883 41 A HA -0.053 4.267 4.320 -0.001 0.000 0.217 41 A C 2.346 179.859 177.584 -0.119 0.000 1.186 41 A CA 1.803 53.781 52.037 -0.098 0.000 0.624 41 A CB -1.150 17.810 19.000 -0.068 0.000 0.822 41 A HN 0.332 nan 8.150 nan 0.000 0.444 42 A N 0.204 122.891 122.820 -0.221 0.000 1.883 42 A HA -0.216 4.103 4.320 -0.001 0.000 0.217 42 A C 2.118 179.623 177.584 -0.132 0.000 1.186 42 A CA 1.935 53.840 52.037 -0.220 0.000 0.624 42 A CB -0.471 18.221 19.000 -0.514 0.000 0.822 42 A HN 0.540 nan 8.150 nan 0.000 0.444 43 K N 0.378 120.691 120.400 -0.144 0.000 2.026 43 K HA -0.158 4.162 4.320 -0.001 0.000 0.208 43 K C 2.471 179.042 176.600 -0.047 0.000 1.048 43 K CA 1.741 57.981 56.287 -0.079 0.000 0.929 43 K CB -0.743 31.712 32.500 -0.075 0.000 0.713 43 K HN 0.659 nan 8.250 nan 0.000 0.439 44 S N 1.721 117.391 115.700 -0.051 0.000 2.359 44 S HA -0.172 4.297 4.470 -0.001 0.000 0.224 44 S C 1.959 176.545 174.600 -0.024 0.000 1.035 44 S CA 1.047 59.227 58.200 -0.033 0.000 1.018 44 S CB -0.218 62.962 63.200 -0.034 0.000 0.876 44 S HN 0.208 nan 8.310 nan 0.000 0.448 45 E N 1.298 121.481 120.200 -0.027 0.000 2.058 45 E HA -0.134 4.215 4.350 -0.001 0.000 0.194 45 E C 2.133 178.739 176.600 0.009 0.000 0.997 45 E CA 1.219 57.616 56.400 -0.005 0.000 0.801 45 E CB -0.763 28.935 29.700 -0.004 0.000 0.746 45 E HN 0.512 nan 8.360 nan 0.000 0.450 46 L N 2.329 123.554 121.223 0.003 0.000 2.013 46 L HA -0.218 4.121 4.340 -0.001 0.000 0.212 46 L C 1.504 178.371 176.870 -0.004 0.000 1.073 46 L CA 2.065 56.910 54.840 0.008 0.000 0.753 46 L CB -0.772 41.290 42.059 0.004 0.000 0.890 46 L HN -0.056 nan 8.230 nan 0.000 0.432 47 D N -0.506 119.889 120.400 -0.008 0.000 2.178 47 D HA -0.215 4.425 4.640 -0.001 0.000 0.201 47 D C 2.126 178.422 176.300 -0.007 0.000 0.980 47 D CA 1.321 55.316 54.000 -0.008 0.000 0.842 47 D CB -0.161 40.633 40.800 -0.010 0.000 0.948 47 D HN 0.491 nan 8.370 nan 0.000 0.472 48 K N 0.791 121.189 120.400 -0.004 0.000 2.076 48 K HA -0.005 4.314 4.320 -0.001 0.000 0.204 48 K C 2.006 178.606 176.600 0.001 0.000 1.051 48 K CA 0.945 57.232 56.287 -0.000 0.000 0.949 48 K CB 0.035 32.536 32.500 0.002 0.000 0.726 48 K HN 0.004 nan 8.250 nan 0.000 0.443 49 A N 1.909 124.730 122.820 0.001 0.000 1.865 49 A HA -0.144 4.175 4.320 -0.001 0.000 0.217 49 A C 2.023 179.588 177.584 -0.031 0.000 1.191 49 A CA 1.541 53.568 52.037 -0.016 0.000 0.623 49 A CB -0.418 18.556 19.000 -0.044 0.000 0.826 49 A HN 0.330 nan 8.150 nan 0.000 0.444 50 I N -1.326 119.227 120.570 -0.028 0.000 2.852 50 I HA 0.092 4.261 4.170 -0.001 0.000 0.264 50 I C 1.662 177.772 176.117 -0.011 0.000 1.179 50 I CA 1.289 62.575 61.300 -0.022 0.000 1.480 50 I CB -1.689 36.299 38.000 -0.020 0.000 1.111 50 I HN 0.551 nan 8.210 nan 0.000 0.441 51 G N 3.367 112.162 108.800 -0.008 0.000 2.291 51 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.271 51 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.271 51 G C 0.256 175.154 174.900 -0.004 0.000 1.099 51 G CA 0.503 45.600 45.100 -0.005 0.000 0.919 51 G HN 0.676 nan 8.290 nan 0.000 0.496 52 R N -1.633 118.865 120.500 -0.005 0.000 2.739 52 R HA 0.325 4.664 4.340 -0.001 0.000 0.266 52 R C -1.544 174.754 176.300 -0.004 0.000 1.044 52 R CA -0.931 55.167 56.100 -0.003 0.000 0.885 52 R CB 0.002 30.301 30.300 -0.002 0.000 1.260 52 R HN 0.085 nan 8.270 nan 0.000 0.477 53 N N 1.865 120.563 118.700 -0.004 0.000 2.406 53 N HA 0.004 4.743 4.740 -0.001 0.000 0.269 53 N C 0.750 176.259 175.510 -0.003 0.000 1.210 53 N CA 0.740 53.787 53.050 -0.004 0.000 0.966 53 N CB 1.208 39.693 38.487 -0.004 0.000 1.293 53 N HN 0.665 nan 8.380 nan 0.000 0.491 54 T N -0.077 114.475 114.554 -0.003 0.000 2.852 54 T HA -0.043 4.306 4.350 -0.001 0.000 0.256 54 T C 0.825 175.526 174.700 0.002 0.000 1.038 54 T CA 0.343 62.444 62.100 0.001 0.000 1.141 54 T CB -0.305 68.564 68.868 0.002 0.000 0.869 54 T HN 0.662 nan 8.240 nan 0.000 0.439 55 N N 1.369 120.067 118.700 -0.003 0.000 2.738 55 N HA -0.229 4.510 4.740 -0.001 0.000 0.249 55 N C 0.904 176.419 175.510 0.008 0.000 1.047 55 N CA 0.682 53.731 53.050 -0.001 0.000 0.707 55 N CB -1.487 37.001 38.487 0.000 0.000 0.937 55 N HN 1.071 nan 8.380 nan 0.000 0.545 56 G N -1.754 107.051 108.800 0.008 0.000 2.196 56 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.268 56 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.268 56 G C 0.073 174.997 174.900 0.040 0.000 0.975 56 G CA 0.783 45.897 45.100 0.024 0.000 0.648 56 G HN 0.537 nan 8.290 nan 0.000 0.538 57 V N 1.463 121.396 119.914 0.031 0.000 2.769 57 V HA 0.850 4.970 4.120 -0.001 0.000 0.312 57 V C 0.529 176.639 176.094 0.028 0.000 1.061 57 V CA -0.405 61.917 62.300 0.035 0.000 0.931 57 V CB 1.996 33.836 31.823 0.028 0.000 1.010 57 V HN 0.724 nan 8.190 nan 0.000 0.433 58 I N -0.317 120.272 120.570 0.031 0.000 3.264 58 I HA 0.820 4.990 4.170 -0.001 0.000 0.315 58 I C 0.025 176.156 176.117 0.023 0.000 1.154 58 I CA -0.741 60.572 61.300 0.023 0.000 0.962 58 I CB 2.439 40.452 38.000 0.021 0.000 1.265 58 I HN 0.662 nan 8.210 nan 0.000 0.463 59 T N -0.844 113.721 114.554 0.018 0.000 2.899 59 T HA 0.311 4.660 4.350 -0.001 0.000 0.284 59 T C 0.713 175.427 174.700 0.023 0.000 1.004 59 T CA -0.164 61.946 62.100 0.018 0.000 1.043 59 T CB 1.618 70.494 68.868 0.014 0.000 1.013 59 T HN 0.959 nan 8.240 nan 0.000 0.518 60 K N 0.632 121.045 120.400 0.022 0.000 2.217 60 K HA -0.058 4.261 4.320 -0.001 0.000 0.202 60 K C 1.323 177.946 176.600 0.038 0.000 1.051 60 K CA 1.170 57.474 56.287 0.028 0.000 0.952 60 K CB -0.220 32.293 32.500 0.022 0.000 0.736 60 K HN 0.490 nan 8.250 nan 0.000 0.453 61 D N 1.533 121.951 120.400 0.030 0.000 2.123 61 D HA -0.154 4.486 4.640 -0.001 0.000 0.196 61 D C 1.645 177.969 176.300 0.040 0.000 0.992 61 D CA 1.260 55.280 54.000 0.033 0.000 0.833 61 D CB -0.049 40.764 40.800 0.021 0.000 0.954 61 D HN 0.467 nan 8.370 nan 0.000 0.455 62 E N 0.409 120.627 120.200 0.031 0.000 2.031 62 E HA -0.165 4.184 4.350 -0.001 0.000 0.193 62 E C 2.139 178.761 176.600 0.038 0.000 0.994 62 E CA 1.055 57.470 56.400 0.025 0.000 0.800 62 E CB -0.095 29.613 29.700 0.013 0.000 0.752 62 E HN 0.195 nan 8.360 nan 0.000 0.447 63 A N 1.593 124.440 122.820 0.046 0.000 1.903 63 A HA -0.310 4.010 4.320 -0.001 0.000 0.219 63 A C 1.941 179.606 177.584 0.135 0.000 1.191 63 A CA 2.020 54.097 52.037 0.066 0.000 0.638 63 A CB -0.640 18.391 19.000 0.051 0.000 0.823 63 A HN 0.241 nan 8.150 nan 0.000 0.451 64 E N -0.689 119.597 120.200 0.143 0.000 2.150 64 E HA -0.188 4.161 4.350 -0.001 0.000 0.193 64 E C 2.039 178.776 176.600 0.229 0.000 0.985 64 E CA 1.223 57.767 56.400 0.240 0.000 0.814 64 E CB -0.136 29.665 29.700 0.170 0.000 0.752 64 E HN 0.744 nan 8.360 nan 0.000 0.466 65 K N 1.533 122.012 120.400 0.131 0.000 2.002 65 K HA -0.164 4.155 4.320 -0.001 0.000 0.209 65 K C 2.065 178.746 176.600 0.135 0.000 1.048 65 K CA 1.105 57.454 56.287 0.103 0.000 0.930 65 K CB -0.146 32.385 32.500 0.052 0.000 0.714 65 K HN 0.035 nan 8.250 nan 0.000 0.438 66 L N 0.338 121.625 121.223 0.106 0.000 2.079 66 L HA -0.167 4.172 4.340 -0.001 0.000 0.210 66 L C 2.400 179.448 176.870 0.297 0.000 1.081 66 L CA 1.427 56.319 54.840 0.086 0.000 0.752 66 L CB -0.535 41.439 42.059 -0.141 0.000 0.896 66 L HN 0.264 nan 8.230 nan 0.000 0.433 67 F N 1.002 121.068 119.950 0.193 0.000 2.069 67 F HA -0.327 4.200 4.527 -0.001 0.000 0.298 67 F C 2.545 178.557 175.800 0.354 0.000 1.113 67 F CA 1.306 59.488 58.000 0.304 0.000 1.214 67 F CB -0.041 39.125 39.000 0.277 0.000 0.978 67 F HN 0.198 nan 8.300 nan 0.000 0.474 68 N N 0.642 119.527 118.700 0.309 0.000 2.036 68 N HA -0.255 4.484 4.740 -0.001 0.000 0.195 68 N C 1.639 177.256 175.510 0.179 0.000 1.037 68 N CA 2.030 55.215 53.050 0.224 0.000 0.855 68 N CB -0.787 37.776 38.487 0.127 0.000 1.033 68 N HN 0.531 nan 8.380 nan 0.000 0.423 69 Q N 0.380 120.279 119.800 0.165 0.000 2.020 69 Q HA -0.117 4.222 4.340 -0.001 0.000 0.202 69 Q C 1.366 177.448 176.000 0.136 0.000 0.982 69 Q CA 1.198 57.076 55.803 0.126 0.000 0.838 69 Q CB -0.136 28.666 28.738 0.106 0.000 0.899 69 Q HN 0.337 nan 8.270 nan 0.000 0.423 70 D N 0.312 120.839 120.400 0.212 0.000 2.104 70 D HA -0.143 4.497 4.640 -0.001 0.000 0.194 70 D C 2.061 178.499 176.300 0.229 0.000 0.994 70 D CA 1.081 55.192 54.000 0.186 0.000 0.830 70 D CB -0.295 40.665 40.800 0.266 0.000 0.959 70 D HN 0.041 nan 8.370 nan 0.000 0.452 71 V N 1.072 121.141 119.914 0.259 0.000 2.287 71 V HA -0.259 3.860 4.120 -0.001 0.000 0.248 71 V C 2.175 178.278 176.094 0.015 0.000 1.053 71 V CA 1.947 64.267 62.300 0.034 0.000 1.027 71 V CB -0.517 30.980 31.823 -0.543 0.000 0.646 71 V HN 0.100 nan 8.190 nan 0.000 0.447 72 D N 0.195 120.624 120.400 0.047 0.000 2.106 72 D HA -0.193 4.446 4.640 -0.001 0.000 0.191 72 D C 2.163 178.470 176.300 0.012 0.000 0.997 72 D CA 1.833 55.855 54.000 0.036 0.000 0.834 72 D CB -0.306 40.528 40.800 0.055 0.000 0.956 72 D HN 0.354 nan 8.370 nan 0.000 0.448 73 A N 0.760 123.594 122.820 0.023 0.000 1.884 73 A HA -0.164 4.156 4.320 -0.001 0.000 0.219 73 A C 2.409 179.978 177.584 -0.025 0.000 1.197 73 A CA 3.282 55.316 52.037 -0.005 0.000 0.637 73 A CB -1.429 17.564 19.000 -0.012 0.000 0.827 73 A HN 0.371 nan 8.150 nan 0.000 0.450 74 A N -0.778 122.040 122.820 -0.002 0.000 1.842 74 A HA -0.094 4.226 4.320 -0.001 0.000 0.217 74 A C 2.214 179.760 177.584 -0.064 0.000 1.206 74 A CA 2.302 54.335 52.037 -0.006 0.000 0.630 74 A CB -1.391 17.669 19.000 0.099 0.000 0.839 74 A HN 0.656 nan 8.150 nan 0.000 0.447 75 V N 0.086 119.951 119.914 -0.081 0.000 2.317 75 V HA -0.354 3.766 4.120 -0.001 0.000 0.251 75 V C 2.695 178.681 176.094 -0.181 0.000 1.065 75 V CA 2.543 64.740 62.300 -0.173 0.000 1.049 75 V CB -0.925 30.822 31.823 -0.128 0.000 0.651 75 V HN 0.517 nan 8.190 nan 0.000 0.450 76 R N -0.237 120.202 120.500 -0.101 0.000 2.070 76 R HA -0.123 4.216 4.340 -0.001 0.000 0.233 76 R C 2.524 178.775 176.300 -0.083 0.000 1.137 76 R CA 1.619 57.672 56.100 -0.078 0.000 0.945 76 R CB -0.923 29.351 30.300 -0.043 0.000 0.845 76 R HN 0.602 nan 8.270 nan 0.000 0.430 77 G N 0.956 109.710 108.800 -0.077 0.000 2.440 77 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.218 77 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.218 77 G C 1.444 176.292 174.900 -0.087 0.000 1.154 77 G CA 0.720 45.778 45.100 -0.071 0.000 0.767 77 G HN 0.185 nan 8.290 nan 0.000 0.552 78 I N 0.463 120.955 120.570 -0.130 0.000 2.099 78 I HA -0.166 4.003 4.170 -0.001 0.000 0.239 78 I C 2.655 178.686 176.117 -0.144 0.000 1.066 78 I CA 0.964 62.169 61.300 -0.159 0.000 1.324 78 I CB -0.172 37.646 38.000 -0.303 0.000 1.037 78 I HN 0.110 nan 8.210 nan 0.000 0.401 79 L N -0.145 120.967 121.223 -0.185 0.000 2.275 79 L HA -0.145 4.194 4.340 -0.001 0.000 0.215 79 L C 2.067 178.899 176.870 -0.063 0.000 1.119 79 L CA 0.903 55.666 54.840 -0.128 0.000 0.790 79 L CB -0.539 41.430 42.059 -0.150 0.000 0.919 79 L HN 0.197 nan 8.230 nan 0.000 0.443 80 R N 0.567 121.030 120.500 -0.061 0.000 2.449 80 R HA 0.089 4.429 4.340 -0.001 0.000 0.262 80 R C 0.165 176.446 176.300 -0.031 0.000 1.006 80 R CA -0.077 55.999 56.100 -0.039 0.000 1.104 80 R CB -0.031 30.246 30.300 -0.039 0.000 1.206 80 R HN 0.195 nan 8.270 nan 0.000 0.538 81 N N -0.472 118.210 118.700 -0.031 0.000 2.399 81 N HA 0.130 4.870 4.740 -0.001 0.000 0.284 81 N C 0.389 175.894 175.510 -0.008 0.000 1.025 81 N CA 0.114 53.152 53.050 -0.020 0.000 0.885 81 N CB 1.772 40.244 38.487 -0.024 0.000 1.339 81 N HN 0.054 nan 8.380 nan 0.000 0.487 82 A N 4.567 127.384 122.820 -0.005 0.000 1.870 82 A HA -0.203 4.116 4.320 -0.001 0.000 0.219 82 A C 1.018 178.606 177.584 0.006 0.000 1.224 82 A CA 1.371 53.408 52.037 0.001 0.000 0.650 82 A CB -0.386 18.614 19.000 -0.000 0.000 0.836 82 A HN 0.703 nan 8.150 nan 0.000 0.454 89 D N 1.454 121.978 120.400 0.206 0.000 2.280 89 D HA -0.099 4.540 4.640 -0.001 0.000 0.206 89 D C 1.087 177.382 176.300 -0.008 0.000 0.988 89 D CA 1.510 55.558 54.000 0.079 0.000 0.886 89 D CB -0.027 40.841 40.800 0.114 0.000 0.914 89 D HN 0.321 nan 8.370 nan 0.000 0.473 93 A N -0.059 122.672 122.820 -0.149 0.000 2.024 93 A HA 0.010 4.329 4.320 -0.001 0.000 0.220 93 A C 1.899 179.394 177.584 -0.149 0.000 1.164 93 A CA 2.046 54.008 52.037 -0.125 0.000 0.643 93 A CB -0.662 18.311 19.000 -0.044 0.000 0.806 93 A HN 0.428 nan 8.150 nan 0.000 0.451 94 V N 0.130 119.895 119.914 -0.247 0.000 2.379 94 V HA -0.171 3.948 4.120 -0.001 0.000 0.243 94 V C 2.488 178.381 176.094 -0.334 0.000 1.035 94 V CA 1.776 63.813 62.300 -0.437 0.000 1.035 94 V CB -0.708 30.722 31.823 -0.655 0.000 0.673 94 V HN 0.561 nan 8.190 nan 0.000 0.457 95 R N 0.299 120.657 120.500 -0.237 0.000 2.189 95 R HA -0.064 4.276 4.340 -0.001 0.000 0.223 95 R C 2.340 178.587 176.300 -0.088 0.000 1.092 95 R CA 0.887 56.907 56.100 -0.133 0.000 0.989 95 R CB -0.395 29.869 30.300 -0.060 0.000 0.876 95 R HN 0.500 nan 8.270 nan 0.000 0.457 96 R N 1.008 121.415 120.500 -0.156 0.000 2.075 96 R HA -0.029 4.311 4.340 -0.001 0.000 0.232 96 R C 2.432 178.783 176.300 0.085 0.000 1.126 96 R CA 1.341 57.346 56.100 -0.157 0.000 0.963 96 R CB -0.425 29.552 30.300 -0.538 0.000 0.858 96 R HN 0.192 nan 8.270 nan 0.000 0.435 97 A N 1.801 124.636 122.820 0.026 0.000 1.908 97 A HA -0.011 4.308 4.320 -0.001 0.000 0.218 97 A C 1.495 179.130 177.584 0.085 0.000 1.181 97 A CA 1.339 53.436 52.037 0.100 0.000 0.627 97 A CB -0.568 18.561 19.000 0.215 0.000 0.818 97 A HN 0.410 nan 8.150 nan 0.000 0.445 104 F N 2.211 122.131 119.950 -0.051 0.000 2.069 104 F HA -0.062 4.464 4.527 -0.002 0.000 0.298 104 F C 1.586 177.394 175.800 0.012 0.000 1.113 104 F CA 2.568 60.564 58.000 -0.008 0.000 1.214 104 F CB 0.090 39.105 39.000 0.026 0.000 0.978 104 F HN 0.283 nan 8.300 nan 0.000 0.474 108 E N -0.283 119.884 120.200 -0.056 0.000 2.049 108 E HA -0.190 4.159 4.350 -0.001 0.000 0.198 108 E C 2.530 179.119 176.600 -0.019 0.000 1.007 108 E CA 2.152 58.529 56.400 -0.039 0.000 0.809 108 E CB -0.094 29.585 29.700 -0.036 0.000 0.749 108 E HN 0.502 nan 8.360 nan 0.000 0.450 109 T N 1.222 115.766 114.554 -0.018 0.000 2.635 109 T HA -0.168 4.182 4.350 -0.001 0.000 0.267 109 T C 1.208 175.922 174.700 0.023 0.000 1.040 109 T CA 1.147 63.247 62.100 -0.001 0.000 1.156 109 T CB -0.142 68.722 68.868 -0.007 0.000 0.863 109 T HN 0.094 nan 8.240 nan 0.000 0.430 113 G N -0.892 107.965 108.800 0.096 0.000 2.598 113 G HA2 0.123 4.082 3.960 -0.001 0.000 0.215 113 G HA3 0.123 4.082 3.960 -0.001 0.000 0.215 113 G C 0.828 175.616 174.900 -0.188 0.000 1.131 113 G CA 1.106 46.183 45.100 -0.038 0.000 0.785 113 G HN 0.369 nan 8.290 nan 0.000 0.539 114 F N 0.499 120.431 119.950 -0.031 0.000 2.773 114 F HA 0.163 4.689 4.527 -0.002 0.000 0.304 114 F C 2.562 178.347 175.800 -0.025 0.000 1.129 114 F CA 0.588 58.566 58.000 -0.037 0.000 1.378 114 F CB 0.164 39.112 39.000 -0.087 0.000 1.095 114 F HN 0.093 nan 8.300 nan 0.000 0.565 115 T N -0.010 114.579 114.554 0.058 0.000 2.746 115 T HA -0.193 4.156 4.350 -0.001 0.000 0.267 115 T C 2.096 176.802 174.700 0.010 0.000 1.039 115 T CA 2.139 64.261 62.100 0.035 0.000 1.142 115 T CB -0.154 68.725 68.868 0.019 0.000 0.866 115 T HN 0.177 nan 8.240 nan 0.000 0.444 116 N N 1.643 120.331 118.700 -0.020 0.000 2.166 116 N HA 0.001 4.741 4.740 -0.001 0.000 0.186 116 N C 1.257 176.759 175.510 -0.014 0.000 1.019 116 N CA 0.598 53.631 53.050 -0.027 0.000 0.856 116 N CB -0.597 37.861 38.487 -0.049 0.000 0.993 116 N HN 0.433 nan 8.380 nan 0.000 0.426 123 Q N 1.015 120.674 119.800 -0.235 0.000 2.319 123 Q HA 0.088 4.428 4.340 -0.001 0.000 0.202 123 Q C -0.394 175.369 176.000 -0.395 0.000 0.896 123 Q CA 0.331 55.992 55.803 -0.237 0.000 0.942 123 Q CB 0.701 29.333 28.738 -0.177 0.000 1.083 123 Q HN 0.127 nan 8.270 nan 0.000 0.510 124 K N -0.934 119.053 120.400 -0.689 0.000 3.339 124 K HA -0.222 4.097 4.320 -0.001 0.000 0.299 124 K C -0.795 174.990 176.600 -1.358 0.000 1.270 124 K CA 0.951 56.419 56.287 -1.365 0.000 0.875 124 K CB -2.310 29.769 32.500 -0.701 0.000 1.298 124 K HN 0.351 nan 8.250 nan 0.000 0.485 125 R N 0.718 120.733 120.500 -0.808 0.000 4.394 125 R HA 0.176 4.515 4.340 -0.001 0.000 0.257 125 R C 0.761 176.859 176.300 -0.336 0.000 1.727 125 R CA -0.168 55.636 56.100 -0.493 0.000 1.497 125 R CB -0.578 29.570 30.300 -0.252 0.000 1.406 125 R HN 0.259 nan 8.270 nan 0.000 0.745 126 W N 1.625 122.930 121.300 0.009 0.000 2.284 126 W HA -0.308 4.353 4.660 0.000 0.000 0.337 126 W C 1.511 178.041 176.519 0.018 0.000 1.322 126 W CA 1.561 58.915 57.345 0.014 0.000 1.245 126 W CB -0.829 28.636 29.460 0.009 0.000 1.141 126 W HN 0.259 nan 8.180 nan 0.000 0.465 127 D N 0.237 120.782 120.400 0.241 0.000 2.149 127 D HA -0.216 4.423 4.640 -0.001 0.000 0.194 127 D C 1.705 178.052 176.300 0.079 0.000 1.001 127 D CA 2.200 56.286 54.000 0.143 0.000 0.849 127 D CB -0.672 40.197 40.800 0.116 0.000 0.939 127 D HN 0.502 nan 8.370 nan 0.000 0.449 128 E N 1.024 121.247 120.200 0.037 0.000 2.072 128 E HA -0.062 4.288 4.350 -0.001 0.000 0.190 128 E C 2.317 178.927 176.600 0.016 0.000 0.982 128 E CA 0.728 57.132 56.400 0.006 0.000 0.803 128 E CB -0.101 29.581 29.700 -0.029 0.000 0.755 128 E HN 0.200 nan 8.360 nan 0.000 0.453 129 A N 1.908 124.742 122.820 0.023 0.000 1.892 129 A HA -0.235 4.084 4.320 -0.001 0.000 0.218 129 A C 2.457 180.101 177.584 0.100 0.000 1.188 129 A CA 2.080 54.148 52.037 0.052 0.000 0.631 129 A CB -0.872 18.165 19.000 0.061 0.000 0.822 129 A HN 0.306 nan 8.150 nan 0.000 0.447 130 A N -0.838 122.055 122.820 0.121 0.000 1.908 130 A HA -0.023 4.296 4.320 -0.001 0.000 0.218 130 A C 2.189 179.811 177.584 0.063 0.000 1.181 130 A CA 1.948 54.062 52.037 0.127 0.000 0.627 130 A CB -0.886 18.200 19.000 0.143 0.000 0.818 130 A HN 0.500 nan 8.150 nan 0.000 0.445 131 V N 0.464 120.395 119.914 0.028 0.000 2.719 131 V HA -0.103 4.016 4.120 -0.001 0.000 0.252 131 V C 1.383 177.455 176.094 -0.036 0.000 1.065 131 V CA 1.138 63.422 62.300 -0.026 0.000 1.086 131 V CB -1.458 30.354 31.823 -0.018 0.000 0.700 131 V HN 0.703 nan 8.190 nan 0.000 0.467 135 K N 2.520 122.854 120.400 -0.111 0.000 2.155 135 K HA 0.399 4.718 4.320 -0.001 0.000 0.240 135 K C -0.399 176.236 176.600 0.059 0.000 1.193 135 K CA 0.636 56.903 56.287 -0.033 0.000 1.104 135 K CB -0.109 32.361 32.500 -0.051 0.000 1.558 135 K HN 0.603 nan 8.250 nan 0.000 0.313 136 S N -0.315 115.503 115.700 0.197 0.000 2.550 136 S HA 0.259 4.729 4.470 -0.001 0.000 0.270 136 S C 0.375 175.166 174.600 0.318 0.000 1.145 136 S CA -1.152 57.206 58.200 0.263 0.000 0.852 136 S CB 1.759 65.261 63.200 0.504 0.000 1.119 136 S HN 0.425 nan 8.310 nan 0.000 0.465 137 R N 0.943 121.601 120.500 0.264 0.000 2.119 137 R HA -0.128 4.212 4.340 -0.001 0.000 0.246 137 R C 1.633 178.126 176.300 0.321 0.000 1.146 137 R CA 2.701 58.944 56.100 0.239 0.000 0.962 137 R CB -1.462 28.962 30.300 0.206 0.000 0.863 137 R HN 0.839 nan 8.270 nan 0.000 0.442 138 W N 0.270 121.715 121.300 0.242 0.000 2.322 138 W HA -0.277 4.383 4.660 0.001 0.000 0.326 138 W C 2.137 178.773 176.519 0.195 0.000 1.224 138 W CA 2.210 59.690 57.345 0.226 0.000 1.257 138 W CB -1.375 28.266 29.460 0.301 0.000 1.174 138 W HN 0.255 nan 8.180 nan 0.000 0.460 139 Y N 2.166 122.540 120.300 0.124 0.000 2.241 139 Y HA -0.347 4.202 4.550 -0.001 0.000 0.286 139 Y C 2.177 177.959 175.900 -0.196 0.000 1.166 139 Y CA 2.602 60.484 58.100 -0.364 0.000 1.203 139 Y CB -0.852 37.581 38.460 -0.046 0.000 0.977 139 Y HN 0.060 nan 8.280 nan 0.000 0.529 140 N N -0.141 118.587 118.700 0.046 0.000 2.244 140 N HA -0.155 4.584 4.740 -0.001 0.000 0.183 140 N C 1.523 176.969 175.510 -0.108 0.000 1.016 140 N CA 1.308 54.356 53.050 -0.005 0.000 0.866 140 N CB -0.193 38.357 38.487 0.105 0.000 0.980 140 N HN 0.557 nan 8.380 nan 0.000 0.430 141 Q N -0.034 119.712 119.800 -0.090 0.000 2.269 141 Q HA 0.009 4.348 4.340 -0.001 0.000 0.201 141 Q C 0.573 176.473 176.000 -0.166 0.000 0.946 141 Q CA 0.809 56.559 55.803 -0.089 0.000 0.877 141 Q CB 0.241 28.964 28.738 -0.026 0.000 0.963 141 Q HN 0.413 nan 8.270 nan 0.000 0.472 142 T N -2.448 111.931 114.554 -0.291 0.000 3.298 142 T HA 0.282 4.631 4.350 -0.001 0.000 0.318 142 T C -2.513 171.851 174.700 -0.560 0.000 1.165 142 T CA -1.583 60.316 62.100 -0.335 0.000 1.557 142 T CB 1.576 70.313 68.868 -0.218 0.000 0.898 142 T HN -0.186 nan 8.240 nan 0.000 0.585 143 P HA -0.089 nan 4.420 nan 0.000 0.215 143 P C 1.167 178.181 177.300 -0.476 0.000 1.157 143 P CA 1.253 63.862 63.100 -0.817 0.000 0.863 143 P CB 0.075 31.446 31.700 -0.548 0.000 0.787 144 N N -0.117 118.399 118.700 -0.306 0.000 2.084 144 N HA -0.168 4.571 4.740 -0.001 0.000 0.190 144 N C 2.022 177.416 175.510 -0.194 0.000 1.030 144 N CA 1.358 54.287 53.050 -0.201 0.000 0.849 144 N CB -0.548 37.851 38.487 -0.147 0.000 1.012 144 N HN 0.203 nan 8.380 nan 0.000 0.423 145 R N 1.000 121.383 120.500 -0.196 0.000 2.073 145 R HA 0.104 4.443 4.340 -0.001 0.000 0.229 145 R C 2.053 178.262 176.300 -0.151 0.000 1.120 145 R CA 1.323 57.349 56.100 -0.124 0.000 0.967 145 R CB -0.349 29.926 30.300 -0.041 0.000 0.862 145 R HN 0.149 nan 8.270 nan 0.000 0.436 146 A N 1.883 124.451 122.820 -0.420 0.000 1.933 146 A HA -0.194 4.126 4.320 -0.001 0.000 0.218 146 A C 2.162 179.632 177.584 -0.191 0.000 1.175 146 A CA 1.707 53.323 52.037 -0.701 0.000 0.628 146 A CB -0.481 17.517 19.000 -1.669 0.000 0.814 146 A HN 0.502 nan 8.150 nan 0.000 0.444 147 K N -0.093 120.231 120.400 -0.126 0.000 2.063 147 K HA -0.154 4.165 4.320 -0.001 0.000 0.208 147 K C 2.148 178.777 176.600 0.048 0.000 1.048 147 K CA 1.660 57.988 56.287 0.068 0.000 0.928 147 K CB -0.235 32.294 32.500 0.048 0.000 0.713 147 K HN 0.438 nan 8.250 nan 0.000 0.442 148 R N 0.043 120.529 120.500 -0.023 0.000 2.073 148 R HA -0.076 4.263 4.340 -0.001 0.000 0.234 148 R C 2.295 178.693 176.300 0.163 0.000 1.134 148 R CA 1.584 57.655 56.100 -0.048 0.000 0.952 148 R CB -0.422 29.696 30.300 -0.303 0.000 0.850 148 R HN 0.080 nan 8.270 nan 0.000 0.433 149 V N 1.452 121.524 119.914 0.262 0.000 2.427 149 V HA -0.208 3.912 4.120 -0.001 0.000 0.248 149 V C 2.270 178.562 176.094 0.329 0.000 1.051 149 V CA 1.535 64.063 62.300 0.380 0.000 1.048 149 V CB -0.357 31.776 31.823 0.516 0.000 0.666 149 V HN 0.276 nan 8.190 nan 0.000 0.456 150 I N -0.138 120.631 120.570 0.332 0.000 2.163 150 I HA -0.230 3.940 4.170 -0.001 0.000 0.240 150 I C 2.579 178.810 176.117 0.190 0.000 1.081 150 I CA 1.844 63.318 61.300 0.290 0.000 1.353 150 I CB -0.906 37.268 38.000 0.290 0.000 1.054 150 I HN 0.272 nan 8.210 nan 0.000 0.407 151 T N 0.958 115.602 114.554 0.150 0.000 2.721 151 T HA -0.137 4.212 4.350 -0.001 0.000 0.268 151 T C 1.108 175.859 174.700 0.084 0.000 1.038 151 T CA 1.286 63.445 62.100 0.098 0.000 1.145 151 T CB -0.406 68.504 68.868 0.070 0.000 0.858 151 T HN 0.397 nan 8.240 nan 0.000 0.459 155 T N -2.457 111.994 114.554 -0.171 0.000 3.044 155 T HA 0.253 4.602 4.350 -0.001 0.000 0.250 155 T C 1.320 175.820 174.700 -0.332 0.000 1.081 155 T CA 0.907 62.857 62.100 -0.249 0.000 1.040 155 T CB 0.947 69.740 68.868 -0.124 0.000 0.962 155 T HN 0.532 nan 8.240 nan 0.000 0.506 156 G N 1.686 110.287 108.800 -0.331 0.000 2.168 156 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.257 156 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.257 156 G C 0.284 174.985 174.900 -0.331 0.000 0.997 156 G CA 0.964 45.853 45.100 -0.351 0.000 0.708 156 G HN 1.237 nan 8.290 nan 0.000 0.520 157 T N -4.797 109.589 114.554 -0.281 0.000 2.773 157 T HA 0.614 4.963 4.350 -0.001 0.000 0.278 157 T C 0.416 174.989 174.700 -0.212 0.000 1.011 157 T CA -0.333 61.619 62.100 -0.247 0.000 1.014 157 T CB 1.282 70.087 68.868 -0.104 0.000 1.293 157 T HN 0.310 nan 8.240 nan 0.000 0.554 158 W N 0.156 121.486 121.300 0.051 0.000 3.123 158 W HA 0.238 4.898 4.660 -0.000 0.000 0.383 158 W C 0.977 177.584 176.519 0.147 0.000 1.102 158 W CA -0.627 56.790 57.345 0.120 0.000 1.865 158 W CB 0.366 29.871 29.460 0.076 0.000 1.111 158 W HN 0.710 nan 8.180 nan 0.000 0.621 159 D N 0.927 121.485 120.400 0.264 0.000 2.190 159 D HA -0.228 4.411 4.640 -0.001 0.000 0.200 159 D C 2.095 178.477 176.300 0.137 0.000 0.992 159 D CA 1.585 55.684 54.000 0.165 0.000 0.854 159 D CB -0.575 40.277 40.800 0.086 0.000 0.936 159 D HN 0.253 nan 8.370 nan 0.000 0.462 160 A N -0.427 122.484 122.820 0.151 0.000 2.167 160 A HA -0.057 4.262 4.320 -0.001 0.000 0.214 160 A C 1.198 178.683 177.584 -0.164 0.000 1.151 160 A CA 0.327 52.352 52.037 -0.020 0.000 0.735 160 A CB -0.428 18.522 19.000 -0.084 0.000 0.802 160 A HN 0.216 nan 8.150 nan 0.000 0.467 161 Y N -0.302 120.082 120.300 0.139 0.000 2.458 161 Y HA 0.224 4.773 4.550 -0.001 0.000 0.256 161 Y C 1.074 176.999 175.900 0.041 0.000 1.159 161 Y CA 0.132 58.285 58.100 0.089 0.000 1.261 161 Y CB 0.164 38.682 38.460 0.097 0.000 1.119 161 Y HN 0.325 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.486 120.400 0.143 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.339 56.287 0.086 0.000 0.838 162 K CB 0.000 32.553 32.500 0.089 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543