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 2at3_1_X DATA FIRST_RESID 1 DATA SEQUENCE AcTKNAIAQT GFNKDKYFNG DVWYVTDYLD LEPDDVPKRY cAALAAGTAS DATA SEQUENCE GKLKEALYHY DPKTQDTFYD VSELQVESLG KYTANFKKVD KNGNVKVAVT DATA SEQUENCE AGNYYTFTVM YADDSSALIH TcVHKGNKDL GDVYAVLNRN KDAAAGDKVK DATA SEQUENCE SAVSAATLEF SKFISTKENN cAYDNDSLKS LLTK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.558 177.584 -0.044 0.000 1.274 1 A CA 0.000 52.012 52.037 -0.042 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 2 c N 1.251 119.831 118.600 -0.033 0.000 2.366 2 c HA 0.786 5.356 4.570 0.001 0.000 0.345 2 c C 1.712 175.824 174.090 0.036 0.000 1.209 2 c CA 0.461 56.790 56.329 -0.001 0.000 2.050 2 c CB 0.994 43.510 42.510 0.010 0.000 2.359 2 c HN 1.142 nan 8.230 nan 0.000 0.527 3 T N -2.143 112.436 114.554 0.043 0.000 3.016 3 T HA 0.193 4.543 4.350 0.001 0.000 0.271 3 T C 0.071 174.785 174.700 0.023 0.000 0.968 3 T CA -0.041 62.081 62.100 0.035 0.000 0.891 3 T CB 0.097 68.985 68.868 0.033 0.000 1.149 3 T HN 0.519 nan 8.240 nan 0.000 0.524 4 K N 2.949 123.352 120.400 0.004 0.000 2.206 4 K HA 0.449 4.770 4.320 0.001 0.000 0.264 4 K C -1.051 175.437 176.600 -0.187 0.000 0.967 4 K CA -0.584 55.652 56.287 -0.086 0.000 0.844 4 K CB 1.593 34.017 32.500 -0.128 0.000 1.099 4 K HN 0.097 nan 8.250 nan 0.000 0.441 5 N N 2.013 120.639 118.700 -0.124 0.000 2.645 5 N HA 0.149 4.890 4.740 0.001 0.000 0.233 5 N C -0.966 174.451 175.510 -0.154 0.000 1.058 5 N CA -0.250 52.725 53.050 -0.125 0.000 0.942 5 N CB 0.412 38.867 38.487 -0.054 0.000 1.210 5 N HN 0.591 nan 8.380 nan 0.000 0.512 6 A N 3.783 126.437 122.820 -0.277 0.000 2.425 6 A HA 0.349 4.670 4.320 0.001 0.000 0.249 6 A C 0.199 177.726 177.584 -0.095 0.000 1.084 6 A CA -0.323 51.605 52.037 -0.183 0.000 0.781 6 A CB 0.156 19.008 19.000 -0.247 0.000 1.019 6 A HN 0.591 nan 8.150 nan 0.000 0.490 7 I N 1.998 122.539 120.570 -0.049 0.000 2.342 7 I HA 0.347 4.518 4.170 0.001 0.000 0.291 7 I C 1.038 177.126 176.117 -0.049 0.000 1.010 7 I CA -0.261 61.014 61.300 -0.041 0.000 1.308 7 I CB 0.460 38.448 38.000 -0.020 0.000 1.400 7 I HN 0.733 nan 8.210 nan 0.000 0.488 8 A N 6.266 129.042 122.820 -0.073 0.000 2.425 8 A HA 0.108 4.428 4.320 0.001 0.000 0.242 8 A C 0.523 178.077 177.584 -0.051 0.000 1.077 8 A CA -0.280 51.688 52.037 -0.115 0.000 0.781 8 A CB 0.130 19.040 19.000 -0.151 0.000 1.020 8 A HN 0.792 nan 8.150 nan 0.000 0.494 9 Q N 0.869 120.636 119.800 -0.054 0.000 2.283 9 Q HA 0.049 4.390 4.340 0.001 0.000 0.301 9 Q C -0.340 175.717 176.000 0.094 0.000 1.063 9 Q CA 0.401 56.235 55.803 0.052 0.000 0.952 9 Q CB 0.201 29.000 28.738 0.100 0.000 1.166 9 Q HN 0.718 nan 8.270 nan 0.000 0.381 10 T N 3.484 118.089 114.554 0.086 0.000 2.867 10 T HA 0.224 4.575 4.350 0.001 0.000 0.297 10 T C 0.882 175.649 174.700 0.112 0.000 0.989 10 T CA 0.797 62.948 62.100 0.085 0.000 1.159 10 T CB 0.337 69.243 68.868 0.064 0.000 0.928 10 T HN 0.941 nan 8.240 nan 0.000 0.538 11 G N 3.059 111.928 108.800 0.115 0.000 2.160 11 G HA2 -0.264 3.697 3.960 0.001 0.000 0.251 11 G HA3 -0.264 3.697 3.960 0.001 0.000 0.251 11 G C 0.083 175.071 174.900 0.146 0.000 1.008 11 G CA -0.214 44.951 45.100 0.109 0.000 0.724 11 G HN 0.794 nan 8.290 nan 0.000 0.514 12 F N 1.370 121.341 119.950 0.035 0.000 2.623 12 F HA 0.314 4.842 4.527 0.002 0.000 0.386 12 F C 0.515 176.362 175.800 0.078 0.000 1.068 12 F CA -0.542 57.481 58.000 0.039 0.000 1.265 12 F CB 0.562 39.583 39.000 0.035 0.000 1.026 12 F HN 0.127 nan 8.300 nan 0.000 0.568 13 N N 6.304 124.660 118.700 -0.573 0.000 2.678 13 N HA 0.055 4.796 4.740 0.001 0.000 0.231 13 N C 0.808 175.871 175.510 -0.745 0.000 1.038 13 N CA -0.223 52.551 53.050 -0.461 0.000 0.932 13 N CB 0.562 38.939 38.487 -0.183 0.000 1.176 13 N HN 0.833 nan 8.380 nan 0.000 0.511 14 K N 1.791 121.819 120.400 -0.619 0.000 2.057 14 K HA -0.095 4.226 4.320 0.001 0.000 0.207 14 K C 0.253 176.949 176.600 0.160 0.000 1.049 14 K CA 1.120 57.288 56.287 -0.198 0.000 0.931 14 K CB 0.128 32.773 32.500 0.242 0.000 0.714 14 K HN 0.129 nan 8.250 nan 0.000 0.440 15 D N 1.263 121.705 120.400 0.070 0.000 2.178 15 D HA -0.070 4.571 4.640 0.001 0.000 0.202 15 D C 1.724 178.083 176.300 0.098 0.000 0.974 15 D CA 1.066 55.134 54.000 0.114 0.000 0.841 15 D CB 0.038 40.871 40.800 0.056 0.000 0.953 15 D HN 0.314 nan 8.370 nan 0.000 0.478 16 K N -0.481 119.942 120.400 0.039 0.000 2.057 16 K HA -0.145 4.175 4.320 0.001 0.000 0.206 16 K C 2.121 178.785 176.600 0.107 0.000 1.050 16 K CA 0.665 56.979 56.287 0.045 0.000 0.935 16 K CB -0.192 32.322 32.500 0.023 0.000 0.715 16 K HN 0.187 nan 8.250 nan 0.000 0.439 17 Y N 0.340 120.655 120.300 0.025 0.000 2.163 17 Y HA -0.127 4.424 4.550 0.002 0.000 0.288 17 Y C 0.706 176.623 175.900 0.029 0.000 1.136 17 Y CA 1.297 59.465 58.100 0.113 0.000 1.147 17 Y CB 0.110 38.602 38.460 0.054 0.000 0.987 17 Y HN -0.135 nan 8.280 nan 0.000 0.509 18 F N 2.004 122.141 119.950 0.312 0.000 2.752 18 F HA 0.158 4.685 4.527 0.001 0.000 0.332 18 F C 0.824 176.657 175.800 0.055 0.000 1.188 18 F CA -0.441 57.665 58.000 0.175 0.000 1.296 18 F CB -0.636 38.475 39.000 0.186 0.000 1.526 18 F HN 0.230 nan 8.300 nan 0.000 0.576 19 N N -0.137 118.617 118.700 0.091 0.000 2.270 19 N HA 0.154 4.895 4.740 0.001 0.000 0.198 19 N C 1.482 176.981 175.510 -0.019 0.000 1.117 19 N CA 0.600 53.663 53.050 0.021 0.000 0.845 19 N CB 0.384 38.847 38.487 -0.040 0.000 0.980 19 N HN 0.441 nan 8.380 nan 0.000 0.486 20 G N -0.313 108.482 108.800 -0.009 0.000 2.176 20 G HA2 -0.284 3.676 3.960 0.001 0.000 0.253 20 G HA3 -0.284 3.676 3.960 0.001 0.000 0.253 20 G C -0.322 174.518 174.900 -0.100 0.000 0.979 20 G CA 0.338 45.419 45.100 -0.031 0.000 0.641 20 G HN 0.617 nan 8.290 nan 0.000 0.530 21 D N -0.406 119.880 120.400 -0.189 0.000 2.432 21 D HA 0.585 5.226 4.640 0.001 0.000 0.258 21 D C 0.698 176.777 176.300 -0.368 0.000 1.146 21 D CA -0.341 53.489 54.000 -0.282 0.000 1.015 21 D CB 1.477 42.064 40.800 -0.355 0.000 1.107 21 D HN 0.184 nan 8.370 nan 0.000 0.529 22 V N 1.412 121.075 119.914 -0.419 0.000 2.567 22 V HA 0.322 4.443 4.120 0.001 0.000 0.289 22 V C -0.513 175.185 176.094 -0.660 0.000 1.049 22 V CA -0.395 61.618 62.300 -0.479 0.000 0.969 22 V CB 1.062 32.578 31.823 -0.513 0.000 0.995 22 V HN 0.463 nan 8.190 nan 0.000 0.471 23 W N 3.106 124.118 121.300 -0.480 0.000 2.587 23 W HA 0.624 5.285 4.660 0.002 0.000 0.324 23 W C -0.917 175.305 176.519 -0.496 0.000 1.040 23 W CA -0.553 56.562 57.345 -0.382 0.000 1.222 23 W CB 1.383 30.719 29.460 -0.207 0.000 1.381 23 W HN 0.450 nan 8.180 nan 0.000 0.483 24 Y N 1.798 122.186 120.300 0.147 0.000 2.342 24 Y HA 0.446 4.997 4.550 0.001 0.000 0.334 24 Y C 0.351 176.330 175.900 0.132 0.000 1.067 24 Y CA -1.232 56.867 58.100 -0.002 0.000 1.128 24 Y CB 0.804 39.161 38.460 -0.171 0.000 1.200 24 Y HN -0.030 nan 8.280 nan 0.000 0.464 25 V N 3.048 123.128 119.914 0.276 0.000 2.470 25 V HA 0.030 4.151 4.120 0.001 0.000 0.276 25 V C 0.871 177.153 176.094 0.312 0.000 1.040 25 V CA 0.628 63.088 62.300 0.267 0.000 1.008 25 V CB 0.665 32.608 31.823 0.200 0.000 0.990 25 V HN 1.088 nan 8.190 nan 0.000 0.477 26 T N 0.310 115.047 114.554 0.304 0.000 3.023 26 T HA 0.223 4.574 4.350 0.001 0.000 0.249 26 T C 0.159 175.042 174.700 0.305 0.000 1.050 26 T CA 0.100 62.370 62.100 0.283 0.000 1.088 26 T CB 0.186 69.198 68.868 0.239 0.000 0.946 26 T HN 0.645 nan 8.240 nan 0.000 0.480 27 D N -0.042 120.577 120.400 0.366 0.000 2.736 27 D HA 0.557 5.198 4.640 0.001 0.000 0.223 27 D C -1.663 174.953 176.300 0.526 0.000 1.231 27 D CA -0.835 53.383 54.000 0.364 0.000 0.818 27 D CB 1.640 42.663 40.800 0.371 0.000 1.587 27 D HN 0.466 nan 8.370 nan 0.000 0.463 28 Y N -0.331 120.149 120.300 0.299 0.000 2.571 28 Y HA 0.776 5.327 4.550 0.001 0.000 0.341 28 Y C -2.103 173.648 175.900 -0.249 0.000 1.076 28 Y CA -1.493 56.678 58.100 0.118 0.000 1.029 28 Y CB 1.127 39.614 38.460 0.045 0.000 1.308 28 Y HN 0.368 nan 8.280 nan 0.000 0.461 29 L N 3.382 124.370 121.223 -0.392 0.000 2.406 29 L HA 0.505 4.846 4.340 0.001 0.000 0.270 29 L C -1.538 175.253 176.870 -0.133 0.000 0.982 29 L CA -0.284 54.222 54.840 -0.558 0.000 0.843 29 L CB 1.278 42.600 42.059 -1.228 0.000 1.225 29 L HN 0.829 nan 8.230 nan 0.000 0.412 30 D N 4.299 124.677 120.400 -0.037 0.000 2.280 30 D HA 0.241 4.882 4.640 0.001 0.000 0.236 30 D C 0.936 177.217 176.300 -0.032 0.000 1.082 30 D CA -0.223 53.763 54.000 -0.023 0.000 0.834 30 D CB 1.472 42.274 40.800 0.003 0.000 1.100 30 D HN 0.639 nan 8.370 nan 0.000 0.486 31 L N 2.190 123.402 121.223 -0.019 0.000 2.465 31 L HA 0.043 4.383 4.340 0.001 0.000 0.224 31 L C 0.845 177.709 176.870 -0.011 0.000 1.145 31 L CA 0.731 55.573 54.840 0.004 0.000 0.834 31 L CB -0.068 42.016 42.059 0.042 0.000 0.944 31 L HN 0.319 nan 8.230 nan 0.000 0.451 32 E N 0.989 121.174 120.200 -0.026 0.000 2.204 32 E HA 0.262 4.612 4.350 0.001 0.000 0.276 32 E C -2.257 174.330 176.600 -0.023 0.000 0.974 32 E CA -2.285 54.100 56.400 -0.025 0.000 0.815 32 E CB 1.453 31.132 29.700 -0.036 0.000 1.119 32 E HN -0.110 nan 8.360 nan 0.000 0.393 33 P HA -0.004 nan 4.420 nan 0.000 0.271 33 P C -0.833 176.459 177.300 -0.014 0.000 1.216 33 P CA -0.094 62.998 63.100 -0.014 0.000 0.771 33 P CB 0.412 32.104 31.700 -0.012 0.000 0.864 34 D N 1.176 121.571 120.400 -0.008 0.000 2.704 34 D HA -0.208 4.432 4.640 0.001 0.000 0.232 34 D C 0.569 176.861 176.300 -0.014 0.000 1.183 34 D CA 1.118 55.115 54.000 -0.005 0.000 0.647 34 D CB -1.552 39.245 40.800 -0.004 0.000 1.013 34 D HN 0.521 nan 8.370 nan 0.000 0.415 35 D N -0.937 119.450 120.400 -0.021 0.000 2.323 35 D HA 0.053 4.693 4.640 0.001 0.000 0.218 35 D C 0.637 176.903 176.300 -0.058 0.000 0.973 35 D CA 0.858 54.833 54.000 -0.043 0.000 0.890 35 D CB 0.741 41.509 40.800 -0.054 0.000 1.011 35 D HN 0.264 nan 8.370 nan 0.000 0.499 36 V N -2.682 117.205 119.914 -0.045 0.000 3.102 36 V HA 0.706 4.827 4.120 0.001 0.000 0.312 36 V C -2.787 173.317 176.094 0.017 0.000 1.135 36 V CA -2.288 59.968 62.300 -0.073 0.000 1.022 36 V CB 1.425 33.143 31.823 -0.176 0.000 1.056 36 V HN -0.216 nan 8.190 nan 0.000 0.436 37 P HA 0.297 nan 4.420 nan 0.000 0.269 37 P C -0.134 177.284 177.300 0.198 0.000 1.215 37 P CA -0.133 63.063 63.100 0.160 0.000 0.780 37 P CB 0.626 32.508 31.700 0.303 0.000 0.898 38 K N 1.288 121.784 120.400 0.159 0.000 2.418 38 K HA 0.039 4.360 4.320 0.001 0.000 0.195 38 K C 0.109 176.829 176.600 0.200 0.000 1.035 38 K CA 0.699 57.087 56.287 0.168 0.000 1.003 38 K CB 0.165 32.711 32.500 0.076 0.000 0.793 38 K HN 0.297 nan 8.250 nan 0.000 0.494 39 R N 0.258 120.864 120.500 0.176 0.000 2.371 39 R HA 0.305 4.646 4.340 0.001 0.000 0.312 39 R C -1.669 174.721 176.300 0.150 0.000 0.980 39 R CA -0.680 55.506 56.100 0.144 0.000 0.867 39 R CB 1.091 31.416 30.300 0.043 0.000 1.163 39 R HN -0.065 nan 8.270 nan 0.000 0.492 40 Y N 1.455 121.790 120.300 0.059 0.000 2.314 40 Y HA 0.225 4.776 4.550 0.002 0.000 0.317 40 Y C -1.128 174.706 175.900 -0.110 0.000 1.234 40 Y CA -1.225 56.830 58.100 -0.076 0.000 1.111 40 Y CB 1.079 39.448 38.460 -0.151 0.000 1.283 40 Y HN 0.629 nan 8.280 nan 0.000 0.418 41 c N 3.531 122.254 118.600 0.206 0.000 2.358 41 c HA 1.037 5.607 4.570 0.001 0.000 0.354 41 c C 0.020 174.164 174.090 0.090 0.000 1.183 41 c CA -0.116 56.315 56.329 0.170 0.000 2.150 41 c CB 0.723 43.324 42.510 0.152 0.000 2.361 41 c HN 0.933 nan 8.230 nan 0.000 0.535 42 A N 0.877 123.790 122.820 0.155 0.000 2.605 42 A HA 0.928 5.248 4.320 0.001 0.000 0.294 42 A C -1.164 176.545 177.584 0.209 0.000 1.062 42 A CA 0.143 52.166 52.037 -0.024 0.000 0.682 42 A CB 0.908 19.686 19.000 -0.369 0.000 1.278 42 A HN 1.869 nan 8.150 nan 0.000 0.410 43 A N 0.124 123.047 122.820 0.171 0.000 2.609 43 A HA 0.956 5.276 4.320 0.001 0.000 0.291 43 A C -1.403 176.211 177.584 0.050 0.000 1.096 43 A CA -0.049 52.046 52.037 0.097 0.000 0.684 43 A CB 1.143 20.165 19.000 0.038 0.000 1.282 43 A HN 2.416 nan 8.150 nan 0.000 0.412 44 L N -2.657 118.566 121.223 0.000 0.000 2.479 44 L HA 1.049 5.390 4.340 0.001 0.000 0.255 44 L C -0.406 176.467 176.870 0.004 0.000 1.026 44 L CA -0.604 54.261 54.840 0.041 0.000 0.842 44 L CB 1.574 43.671 42.059 0.063 0.000 1.444 44 L HN 1.571 nan 8.230 nan 0.000 0.409 45 A N 0.677 123.513 122.820 0.027 0.000 2.374 45 A HA 1.042 5.363 4.320 0.001 0.000 0.317 45 A C -0.701 176.916 177.584 0.056 0.000 1.094 45 A CA -0.070 51.965 52.037 -0.004 0.000 0.765 45 A CB 1.602 20.587 19.000 -0.025 0.000 1.268 45 A HN 1.734 nan 8.150 nan 0.000 0.438 46 A N 0.729 123.586 122.820 0.062 0.000 2.427 46 A HA 0.934 5.255 4.320 0.001 0.000 0.298 46 A C -0.138 177.591 177.584 0.242 0.000 1.036 46 A CA 0.079 52.230 52.037 0.189 0.000 0.701 46 A CB 1.482 20.597 19.000 0.191 0.000 1.250 46 A HN 2.427 nan 8.150 nan 0.000 0.412 47 G N -0.247 108.731 108.800 0.296 0.000 2.506 47 G HA2 0.571 4.532 3.960 0.001 0.000 0.292 47 G HA3 0.571 4.532 3.960 0.001 0.000 0.292 47 G C -1.038 173.928 174.900 0.111 0.000 1.425 47 G CA -0.338 44.886 45.100 0.208 0.000 0.788 47 G HN 0.748 nan 8.290 nan 0.000 0.490 48 T N 0.603 115.196 114.554 0.065 0.000 2.799 48 T HA 0.657 5.007 4.350 0.001 0.000 0.286 48 T C 0.086 174.794 174.700 0.014 0.000 0.973 48 T CA 0.332 62.438 62.100 0.010 0.000 1.035 48 T CB 1.364 70.233 68.868 0.003 0.000 0.932 48 T HN 1.259 nan 8.240 nan 0.000 0.469 49 A N 2.340 125.163 122.820 0.004 0.000 2.340 49 A HA 0.637 4.957 4.320 0.001 0.000 0.297 49 A C 0.621 178.206 177.584 0.001 0.000 1.195 49 A CA -0.731 51.310 52.037 0.006 0.000 0.769 49 A CB 0.560 19.566 19.000 0.010 0.000 1.163 49 A HN 0.823 nan 8.150 nan 0.000 0.472 50 S N 1.293 116.994 115.700 0.001 0.000 3.706 50 S HA -0.126 4.344 4.470 0.001 0.000 0.363 50 S C 1.474 176.072 174.600 -0.002 0.000 0.999 50 S CA 1.771 59.971 58.200 -0.000 0.000 1.143 50 S CB -1.409 61.792 63.200 0.001 0.000 0.902 50 S HN 2.807 nan 8.310 nan 0.000 0.476 51 G N -0.474 108.324 108.800 -0.003 0.000 2.184 51 G HA2 -0.318 3.643 3.960 0.001 0.000 0.264 51 G HA3 -0.318 3.643 3.960 0.001 0.000 0.264 51 G C -0.171 174.721 174.900 -0.014 0.000 0.975 51 G CA 0.761 45.857 45.100 -0.006 0.000 0.642 51 G HN 0.557 nan 8.290 nan 0.000 0.536 52 K N -0.038 120.352 120.400 -0.017 0.000 2.206 52 K HA 0.618 4.939 4.320 0.001 0.000 0.264 52 K C -0.198 176.372 176.600 -0.050 0.000 0.967 52 K CA -1.192 55.079 56.287 -0.027 0.000 0.844 52 K CB 2.238 34.729 32.500 -0.015 0.000 1.099 52 K HN 0.167 nan 8.250 nan 0.000 0.441 53 L N 3.418 124.586 121.223 -0.092 0.000 2.360 53 L HA 0.163 4.504 4.340 0.001 0.000 0.276 53 L C -0.339 176.453 176.870 -0.130 0.000 1.121 53 L CA 0.793 55.521 54.840 -0.187 0.000 0.845 53 L CB 0.186 42.051 42.059 -0.323 0.000 1.143 53 L HN 0.337 nan 8.230 nan 0.000 0.452 54 K N 4.273 124.629 120.400 -0.074 0.000 2.443 54 K HA 0.524 4.844 4.320 0.001 0.000 0.251 54 K C -1.357 175.284 176.600 0.069 0.000 0.972 54 K CA -0.706 55.583 56.287 0.004 0.000 0.833 54 K CB 2.250 34.768 32.500 0.030 0.000 1.317 54 K HN 0.594 nan 8.250 nan 0.000 0.441 55 E N 0.500 120.750 120.200 0.083 0.000 2.290 55 E HA 0.568 4.919 4.350 0.001 0.000 0.274 55 E C -1.746 174.939 176.600 0.141 0.000 0.889 55 E CA -0.642 55.825 56.400 0.111 0.000 0.760 55 E CB 1.826 31.571 29.700 0.075 0.000 1.206 55 E HN 0.654 nan 8.360 nan 0.000 0.419 56 A N 5.092 127.991 122.820 0.131 0.000 2.317 56 A HA 0.719 5.040 4.320 0.001 0.000 0.327 56 A C -1.055 176.632 177.584 0.172 0.000 1.178 56 A CA -0.595 51.542 52.037 0.167 0.000 0.817 56 A CB 0.576 19.665 19.000 0.147 0.000 1.189 56 A HN 0.606 nan 8.150 nan 0.000 0.489 57 L N 1.394 122.746 121.223 0.216 0.000 2.341 57 L HA 0.592 4.932 4.340 0.001 0.000 0.267 57 L C -1.025 175.982 176.870 0.228 0.000 1.009 57 L CA -0.831 54.109 54.840 0.168 0.000 0.819 57 L CB 1.999 44.130 42.059 0.121 0.000 1.323 57 L HN 0.795 nan 8.230 nan 0.000 0.425 58 Y N 0.756 121.007 120.300 -0.082 0.000 2.406 58 Y HA 0.538 5.088 4.550 0.001 0.000 0.340 58 Y C -1.191 174.507 175.900 -0.337 0.000 0.975 58 Y CA -0.655 57.252 58.100 -0.322 0.000 1.056 58 Y CB 1.351 39.640 38.460 -0.286 0.000 1.210 58 Y HN 0.514 nan 8.280 nan 0.000 0.448 59 H N 4.768 123.124 119.070 -1.189 0.000 2.637 59 H HA 0.505 5.061 4.556 0.001 0.000 0.363 59 H C -1.953 172.710 175.328 -1.108 0.000 1.131 59 H CA -0.721 54.682 56.048 -1.074 0.000 1.183 59 H CB 1.841 30.727 29.762 -1.461 0.000 1.637 59 H HN 0.626 nan 8.280 nan 0.000 0.531 60 Y N 1.771 121.695 120.300 -0.628 0.000 2.362 60 Y HA 0.200 4.750 4.550 0.001 0.000 0.326 60 Y C -1.544 173.913 175.900 -0.739 0.000 1.083 60 Y CA -0.969 56.783 58.100 -0.581 0.000 1.073 60 Y CB 1.520 39.659 38.460 -0.535 0.000 1.211 60 Y HN 0.637 nan 8.280 nan 0.000 0.433 61 D N 8.496 128.020 120.400 -1.462 0.000 2.347 61 D HA 0.261 4.902 4.640 0.001 0.000 0.235 61 D C -1.966 173.586 176.300 -1.246 0.000 1.149 61 D CA -2.246 50.768 54.000 -1.643 0.000 0.850 61 D CB 2.154 42.224 40.800 -1.216 0.000 1.061 61 D HN 0.370 nan 8.370 nan 0.000 0.487 62 P HA -0.073 nan 4.420 nan 0.000 0.226 62 P C 0.833 177.955 177.300 -0.297 0.000 1.153 62 P CA 0.750 63.587 63.100 -0.439 0.000 0.777 62 P CB 0.781 32.408 31.700 -0.122 0.000 0.794 63 K N -0.154 120.063 120.400 -0.306 0.000 2.063 63 K HA -0.007 4.314 4.320 0.001 0.000 0.204 63 K C 2.272 178.757 176.600 -0.190 0.000 1.039 63 K CA 1.952 58.128 56.287 -0.185 0.000 0.957 63 K CB -0.690 31.729 32.500 -0.135 0.000 0.764 63 K HN 0.180 nan 8.250 nan 0.000 0.447 64 T N -1.264 113.141 114.554 -0.247 0.000 3.043 64 T HA -0.040 4.310 4.350 0.001 0.000 0.263 64 T C 0.775 175.358 174.700 -0.194 0.000 1.094 64 T CA 0.420 62.413 62.100 -0.180 0.000 1.127 64 T CB -0.030 68.753 68.868 -0.142 0.000 0.905 64 T HN 0.266 nan 8.240 nan 0.000 0.490 65 Q N 0.112 119.695 119.800 -0.361 0.000 2.424 65 Q HA -0.179 4.162 4.340 0.001 0.000 0.234 65 Q C -0.473 175.396 176.000 -0.218 0.000 0.748 65 Q CA 0.873 56.478 55.803 -0.329 0.000 1.286 65 Q CB -2.240 26.490 28.738 -0.014 0.000 1.494 65 Q HN 0.704 nan 8.270 nan 0.000 0.683 66 D N 0.501 120.759 120.400 -0.236 0.000 2.455 66 D HA 0.262 4.903 4.640 0.001 0.000 0.241 66 D C -0.385 175.907 176.300 -0.014 0.000 1.138 66 D CA 1.269 55.245 54.000 -0.039 0.000 0.877 66 D CB 0.807 41.632 40.800 0.041 0.000 1.187 66 D HN 0.085 nan 8.370 nan 0.000 0.451 67 T N 2.774 117.430 114.554 0.169 0.000 3.097 67 T HA 0.569 4.920 4.350 0.001 0.000 0.332 67 T C -1.745 173.087 174.700 0.221 0.000 1.269 67 T CA -0.717 61.442 62.100 0.099 0.000 1.076 67 T CB 0.043 69.063 68.868 0.253 0.000 1.209 67 T HN 0.317 nan 8.240 nan 0.000 0.474 68 F N 1.949 121.877 119.950 -0.037 0.000 2.641 68 F HA 0.799 5.327 4.527 0.001 0.000 0.308 68 F C -2.087 173.700 175.800 -0.021 0.000 1.105 68 F CA -1.483 56.536 58.000 0.033 0.000 0.964 68 F CB 0.750 39.749 39.000 -0.002 0.000 1.294 68 F HN 0.470 nan 8.300 nan 0.000 0.442 69 Y N 0.374 120.863 120.300 0.316 0.000 2.487 69 Y HA 0.651 5.202 4.550 0.001 0.000 0.337 69 Y C -0.761 175.307 175.900 0.279 0.000 1.076 69 Y CA -0.505 57.760 58.100 0.275 0.000 1.115 69 Y CB 2.064 40.666 38.460 0.237 0.000 1.235 69 Y HN 0.661 nan 8.280 nan 0.000 0.468 70 D N 0.114 120.760 120.400 0.411 0.000 2.645 70 D HA 0.707 5.348 4.640 0.001 0.000 0.228 70 D C -1.589 174.890 176.300 0.299 0.000 1.148 70 D CA -0.481 53.721 54.000 0.338 0.000 0.860 70 D CB 2.515 43.492 40.800 0.295 0.000 1.548 70 D HN 0.169 nan 8.370 nan 0.000 0.460 71 V N 0.631 120.707 119.914 0.269 0.000 2.841 71 V HA 0.757 4.877 4.120 0.001 0.000 0.310 71 V C -0.746 175.482 176.094 0.224 0.000 1.090 71 V CA -0.693 61.738 62.300 0.218 0.000 0.930 71 V CB 2.000 33.915 31.823 0.153 0.000 1.014 71 V HN 0.625 nan 8.190 nan 0.000 0.425 72 S N 2.064 117.883 115.700 0.199 0.000 2.547 72 S HA 0.529 5.000 4.470 0.001 0.000 0.281 72 S C -0.824 173.822 174.600 0.078 0.000 1.118 72 S CA -0.867 57.434 58.200 0.169 0.000 0.947 72 S CB 1.922 65.260 63.200 0.229 0.000 1.053 72 S HN 0.796 nan 8.310 nan 0.000 0.482 73 E N 1.793 122.020 120.200 0.046 0.000 2.289 73 E HA 0.330 4.681 4.350 0.001 0.000 0.278 73 E C -0.784 175.806 176.600 -0.016 0.000 1.032 73 E CA -0.160 56.245 56.400 0.008 0.000 0.854 73 E CB 0.607 30.310 29.700 0.007 0.000 1.046 73 E HN 0.401 nan 8.360 nan 0.000 0.409 74 L N 3.344 124.542 121.223 -0.042 0.000 2.325 74 L HA 0.303 4.643 4.340 0.001 0.000 0.279 74 L C 0.007 176.897 176.870 0.034 0.000 1.054 74 L CA -0.909 53.909 54.840 -0.036 0.000 0.804 74 L CB 0.976 42.938 42.059 -0.162 0.000 1.200 74 L HN 0.350 nan 8.230 nan 0.000 0.436 75 Q N 2.244 122.099 119.800 0.092 0.000 2.342 75 Q HA 0.461 4.802 4.340 0.001 0.000 0.267 75 Q C -0.778 175.322 176.000 0.167 0.000 1.038 75 Q CA -0.757 55.101 55.803 0.091 0.000 0.832 75 Q CB 2.806 31.557 28.738 0.021 0.000 1.323 75 Q HN 0.306 nan 8.270 nan 0.000 0.448 76 V N 3.109 123.082 119.914 0.098 0.000 2.432 76 V HA 0.107 4.227 4.120 0.001 0.000 0.275 76 V C 0.990 177.033 176.094 -0.085 0.000 1.043 76 V CA -0.219 62.060 62.300 -0.035 0.000 0.925 76 V CB 1.091 32.897 31.823 -0.027 0.000 0.985 76 V HN 0.673 nan 8.190 nan 0.000 0.466 77 E N 2.560 122.670 120.200 -0.150 0.000 2.127 77 E HA 0.122 4.473 4.350 0.001 0.000 0.191 77 E C 0.750 177.282 176.600 -0.113 0.000 0.964 77 E CA 0.856 57.195 56.400 -0.101 0.000 0.832 77 E CB 0.529 30.187 29.700 -0.069 0.000 0.790 77 E HN 0.835 nan 8.360 nan 0.000 0.465 78 S N -0.722 114.870 115.700 -0.180 0.000 2.655 78 S HA 0.282 4.753 4.470 0.001 0.000 0.266 78 S C -0.855 173.634 174.600 -0.184 0.000 1.149 78 S CA -1.016 57.105 58.200 -0.131 0.000 0.818 78 S CB 0.876 64.026 63.200 -0.084 0.000 1.130 78 S HN 0.033 nan 8.310 nan 0.000 0.476 79 L N 2.341 123.522 121.223 -0.070 0.000 2.700 79 L HA 0.439 4.779 4.340 0.001 0.000 0.276 79 L C 1.457 178.298 176.870 -0.049 0.000 1.200 79 L CA 2.456 57.313 54.840 0.028 0.000 0.951 79 L CB -0.778 41.342 42.059 0.101 0.000 1.226 79 L HN 1.728 nan 8.230 nan 0.000 0.489 80 G N 2.987 111.754 108.800 -0.054 0.000 2.179 80 G HA2 -0.331 3.630 3.960 0.001 0.000 0.260 80 G HA3 -0.331 3.630 3.960 0.001 0.000 0.260 80 G C 0.418 175.153 174.900 -0.275 0.000 0.977 80 G CA 0.477 45.352 45.100 -0.374 0.000 0.641 80 G HN 0.749 nan 8.290 nan 0.000 0.533 81 K N -0.217 119.955 120.400 -0.380 0.000 2.397 81 K HA 0.701 5.022 4.320 0.001 0.000 0.253 81 K C -1.176 175.199 176.600 -0.376 0.000 0.932 81 K CA -0.867 55.297 56.287 -0.205 0.000 0.795 81 K CB 1.181 33.609 32.500 -0.120 0.000 1.159 81 K HN 0.128 nan 8.250 nan 0.000 0.424 82 Y N 0.022 120.414 120.300 0.152 0.000 2.609 82 Y HA 0.383 4.934 4.550 0.002 0.000 0.342 82 Y C -0.373 175.600 175.900 0.121 0.000 1.058 82 Y CA -0.814 57.369 58.100 0.138 0.000 1.055 82 Y CB 2.793 41.372 38.460 0.198 0.000 1.292 82 Y HN 0.369 nan 8.280 nan 0.000 0.476 83 T N 1.775 116.460 114.554 0.218 0.000 2.840 83 T HA 0.726 5.077 4.350 0.001 0.000 0.287 83 T C -1.009 173.696 174.700 0.009 0.000 0.991 83 T CA -0.699 61.471 62.100 0.117 0.000 0.964 83 T CB 0.930 69.824 68.868 0.043 0.000 0.954 83 T HN 0.713 nan 8.240 nan 0.000 0.438 84 A N 3.741 126.467 122.820 -0.157 0.000 2.287 84 A HA 0.655 4.976 4.320 0.001 0.000 0.317 84 A C -0.086 177.462 177.584 -0.061 0.000 1.220 84 A CA -0.826 51.018 52.037 -0.321 0.000 0.835 84 A CB 0.420 18.753 19.000 -1.112 0.000 1.180 84 A HN 0.673 nan 8.150 nan 0.000 0.500 85 N N 2.859 121.574 118.700 0.025 0.000 2.469 85 N HA 0.371 5.112 4.740 0.001 0.000 0.239 85 N C -0.801 174.762 175.510 0.089 0.000 1.053 85 N CA 0.080 53.159 53.050 0.047 0.000 0.937 85 N CB 0.361 38.840 38.487 -0.014 0.000 1.163 85 N HN 0.599 nan 8.380 nan 0.000 0.509 86 F N 0.220 120.279 119.950 0.181 0.000 2.375 86 F HA 0.514 5.042 4.527 0.001 0.000 0.333 86 F C 0.554 176.441 175.800 0.144 0.000 1.104 86 F CA -0.971 57.154 58.000 0.209 0.000 1.149 86 F CB 0.973 40.161 39.000 0.313 0.000 1.190 86 F HN 0.027 nan 8.300 nan 0.000 0.533 87 K N 3.484 124.088 120.400 0.340 0.000 2.450 87 K HA 0.241 4.562 4.320 0.001 0.000 0.257 87 K C -0.948 175.818 176.600 0.276 0.000 0.953 87 K CA -0.767 55.653 56.287 0.222 0.000 0.844 87 K CB 1.158 33.745 32.500 0.146 0.000 1.103 87 K HN 0.832 nan 8.250 nan 0.000 0.429 88 K N 3.963 124.519 120.400 0.259 0.000 2.322 88 K HA 0.201 4.522 4.320 0.001 0.000 0.283 88 K C -0.560 176.160 176.600 0.199 0.000 1.042 88 K CA -0.451 55.983 56.287 0.246 0.000 0.958 88 K CB 0.719 33.333 32.500 0.190 0.000 0.984 88 K HN 0.464 nan 8.250 nan 0.000 0.473 89 V N 0.369 120.421 119.914 0.230 0.000 3.078 89 V HA 0.401 4.522 4.120 0.001 0.000 0.311 89 V C -0.670 175.547 176.094 0.204 0.000 1.138 89 V CA -1.177 61.229 62.300 0.177 0.000 1.007 89 V CB 1.620 33.528 31.823 0.141 0.000 1.045 89 V HN 0.921 nan 8.190 nan 0.000 0.432 90 D N 1.479 121.955 120.400 0.127 0.000 2.414 90 D HA 0.147 4.788 4.640 0.001 0.000 0.251 90 D C 1.123 177.380 176.300 -0.071 0.000 1.252 90 D CA 0.053 54.115 54.000 0.103 0.000 0.999 90 D CB 0.581 41.425 40.800 0.073 0.000 1.093 90 D HN 0.855 nan 8.370 nan 0.000 0.515 91 K N -0.341 119.928 120.400 -0.218 0.000 2.280 91 K HA -0.148 4.173 4.320 0.001 0.000 0.202 91 K C 0.561 176.959 176.600 -0.337 0.000 1.047 91 K CA 1.192 57.105 56.287 -0.624 0.000 0.942 91 K CB -0.543 31.671 32.500 -0.478 0.000 0.739 91 K HN 0.404 nan 8.250 nan 0.000 0.457 92 N N 0.116 118.721 118.700 -0.159 0.000 2.336 92 N HA 0.087 4.827 4.740 0.001 0.000 0.189 92 N C 0.302 175.777 175.510 -0.058 0.000 1.113 92 N CA 0.191 53.185 53.050 -0.094 0.000 0.858 92 N CB 0.891 39.347 38.487 -0.051 0.000 0.970 92 N HN 0.481 nan 8.380 nan 0.000 0.471 93 G N 0.750 109.520 108.800 -0.050 0.000 2.157 93 G HA2 -0.245 3.716 3.960 0.001 0.000 0.248 93 G HA3 -0.245 3.716 3.960 0.001 0.000 0.248 93 G C -0.398 174.515 174.900 0.022 0.000 0.979 93 G CA -0.533 44.565 45.100 -0.003 0.000 0.650 93 G HN 0.274 nan 8.290 nan 0.000 0.529 94 N N 0.548 119.260 118.700 0.021 0.000 2.497 94 N HA 0.335 5.076 4.740 0.001 0.000 0.268 94 N C 0.568 176.109 175.510 0.052 0.000 1.171 94 N CA 0.016 53.085 53.050 0.032 0.000 0.948 94 N CB 1.777 40.280 38.487 0.027 0.000 1.069 94 N HN 0.113 nan 8.380 nan 0.000 0.460 95 V N 3.308 123.253 119.914 0.051 0.000 2.521 95 V HA 0.017 4.138 4.120 0.001 0.000 0.286 95 V C 1.475 177.607 176.094 0.064 0.000 1.034 95 V CA 0.324 62.663 62.300 0.064 0.000 1.045 95 V CB 0.736 32.590 31.823 0.052 0.000 0.974 95 V HN 0.643 nan 8.190 nan 0.000 0.480 96 K N 3.189 123.637 120.400 0.081 0.000 2.287 96 K HA 0.289 4.609 4.320 0.001 0.000 0.199 96 K C -0.337 176.301 176.600 0.063 0.000 1.061 96 K CA 0.486 56.817 56.287 0.074 0.000 0.976 96 K CB 0.849 33.406 32.500 0.094 0.000 0.898 96 K HN 0.487 nan 8.250 nan 0.000 0.492 97 V N 1.728 121.687 119.914 0.075 0.000 2.524 97 V HA 0.372 4.492 4.120 0.001 0.000 0.297 97 V C -0.517 175.612 176.094 0.059 0.000 1.035 97 V CA -1.238 61.098 62.300 0.060 0.000 0.867 97 V CB 1.291 33.153 31.823 0.065 0.000 1.004 97 V HN 0.233 nan 8.190 nan 0.000 0.426 98 A N 4.194 127.033 122.820 0.033 0.000 2.406 98 A HA 0.563 4.883 4.320 0.001 0.000 0.243 98 A C 0.364 177.945 177.584 -0.005 0.000 1.082 98 A CA -0.148 51.901 52.037 0.021 0.000 0.786 98 A CB 0.362 19.368 19.000 0.010 0.000 1.029 98 A HN 0.823 nan 8.150 nan 0.000 0.495 99 V N 1.093 121.000 119.914 -0.013 0.000 2.720 99 V HA 0.311 4.432 4.120 0.001 0.000 0.307 99 V C 0.889 176.941 176.094 -0.070 0.000 1.071 99 V CA 1.275 63.540 62.300 -0.058 0.000 1.199 99 V CB 0.647 32.450 31.823 -0.034 0.000 0.900 99 V HN 1.020 nan 8.190 nan 0.000 0.494 100 T N 4.000 118.484 114.554 -0.116 0.000 2.993 100 T HA 0.631 4.981 4.350 0.001 0.000 0.312 100 T C -0.282 174.367 174.700 -0.085 0.000 1.115 100 T CA 0.024 62.074 62.100 -0.083 0.000 1.027 100 T CB 1.286 70.116 68.868 -0.064 0.000 1.116 100 T HN 1.161 nan 8.240 nan 0.000 0.464 101 A N 1.931 124.721 122.820 -0.051 0.000 2.565 101 A HA 0.496 4.817 4.320 0.001 0.000 0.237 101 A C 1.655 179.242 177.584 0.004 0.000 1.053 101 A CA 1.005 53.022 52.037 -0.033 0.000 0.755 101 A CB -1.007 17.973 19.000 -0.034 0.000 0.980 101 A HN 2.216 nan 8.150 nan 0.000 0.506 102 G N 1.837 110.684 108.800 0.078 0.000 2.241 102 G HA2 -0.227 3.734 3.960 0.001 0.000 0.244 102 G HA3 -0.227 3.734 3.960 0.001 0.000 0.244 102 G C 0.071 175.066 174.900 0.157 0.000 0.998 102 G CA 0.342 45.539 45.100 0.162 0.000 0.621 102 G HN 0.883 nan 8.290 nan 0.000 0.519 103 N N 0.777 119.480 118.700 0.005 0.000 2.609 103 N HA 0.635 5.376 4.740 0.001 0.000 0.234 103 N C -0.630 174.666 175.510 -0.357 0.000 1.001 103 N CA -0.237 52.678 53.050 -0.226 0.000 0.926 103 N CB 0.655 38.873 38.487 -0.447 0.000 1.130 103 N HN 0.724 nan 8.380 nan 0.000 0.510 104 Y N -0.005 120.341 120.300 0.075 0.000 2.638 104 Y HA 0.670 5.220 4.550 0.000 0.000 0.335 104 Y C -1.563 174.709 175.900 0.620 0.000 1.155 104 Y CA -1.637 56.617 58.100 0.256 0.000 1.046 104 Y CB 0.721 39.211 38.460 0.050 0.000 1.303 104 Y HN 0.299 nan 8.280 nan 0.000 0.460 105 Y N -0.581 120.006 120.300 0.478 0.000 2.536 105 Y HA 0.853 5.404 4.550 0.001 0.000 0.347 105 Y C -0.466 175.695 175.900 0.436 0.000 1.000 105 Y CA -0.919 57.374 58.100 0.323 0.000 1.051 105 Y CB 1.586 40.178 38.460 0.220 0.000 1.259 105 Y HN 0.890 nan 8.280 nan 0.000 0.468 106 T N -0.256 114.597 114.554 0.498 0.000 2.943 106 T HA 0.678 5.029 4.350 0.001 0.000 0.284 106 T C -1.463 173.560 174.700 0.537 0.000 1.015 106 T CA -0.513 61.845 62.100 0.431 0.000 1.042 106 T CB 1.564 70.658 68.868 0.376 0.000 1.055 106 T HN 0.704 nan 8.240 nan 0.000 0.500 107 F N 0.968 121.097 119.950 0.298 0.000 2.653 107 F HA 0.509 5.037 4.527 0.001 0.000 0.327 107 F C -0.872 175.059 175.800 0.218 0.000 1.195 107 F CA -0.324 57.852 58.000 0.293 0.000 0.993 107 F CB 1.979 41.199 39.000 0.368 0.000 1.259 107 F HN 0.783 nan 8.300 nan 0.000 0.478 108 T N 5.531 119.963 114.554 -0.204 0.000 2.812 108 T HA 0.440 4.790 4.350 0.001 0.000 0.282 108 T C -0.906 173.546 174.700 -0.413 0.000 0.990 108 T CA -0.572 61.417 62.100 -0.185 0.000 0.960 108 T CB 1.660 70.480 68.868 -0.080 0.000 0.948 108 T HN 0.261 nan 8.240 nan 0.000 0.438 109 V N 5.600 125.212 119.914 -0.503 0.000 2.339 109 V HA 0.159 4.279 4.120 0.001 0.000 0.261 109 V C 1.218 177.070 176.094 -0.404 0.000 1.058 109 V CA -0.072 61.850 62.300 -0.630 0.000 0.897 109 V CB 0.210 31.370 31.823 -1.105 0.000 1.052 109 V HN 0.968 nan 8.190 nan 0.000 0.480 110 M N 3.893 123.379 119.600 -0.190 0.000 2.288 110 M HA 0.116 4.597 4.480 0.001 0.000 0.266 110 M C 0.285 176.623 176.300 0.063 0.000 1.072 110 M CA 1.465 56.742 55.300 -0.038 0.000 1.132 110 M CB 0.217 32.848 32.600 0.052 0.000 1.386 110 M HN 0.688 nan 8.290 nan 0.000 0.432 111 Y N -0.601 119.647 120.300 -0.085 0.000 2.521 111 Y HA 0.594 5.145 4.550 0.001 0.000 0.328 111 Y C -2.115 173.791 175.900 0.010 0.000 1.151 111 Y CA -1.348 56.743 58.100 -0.015 0.000 1.054 111 Y CB 1.052 39.501 38.460 -0.018 0.000 1.338 111 Y HN -0.088 nan 8.280 nan 0.000 0.453 112 A N 4.498 126.759 122.820 -0.933 0.000 2.589 112 A HA 0.695 5.016 4.320 0.001 0.000 0.296 112 A C -1.782 175.463 177.584 -0.564 0.000 1.062 112 A CA 0.005 51.641 52.037 -0.668 0.000 0.686 112 A CB 1.595 20.608 19.000 0.021 0.000 1.282 112 A HN 0.978 nan 8.150 nan 0.000 0.404 113 D N -0.644 119.604 120.400 -0.254 0.000 3.076 113 D HA 0.260 4.901 4.640 0.001 0.000 0.301 113 D C -0.517 175.871 176.300 0.147 0.000 1.260 113 D CA -0.180 53.819 54.000 -0.001 0.000 1.027 113 D CB -0.073 40.760 40.800 0.055 0.000 1.370 113 D HN 0.208 nan 8.370 nan 0.000 0.602 114 D N -1.042 119.423 120.400 0.108 0.000 2.363 114 D HA 0.009 4.650 4.640 0.001 0.000 0.220 114 D C 0.962 177.295 176.300 0.055 0.000 0.994 114 D CA 1.127 55.169 54.000 0.070 0.000 0.890 114 D CB 0.368 41.185 40.800 0.029 0.000 0.906 114 D HN 0.401 nan 8.370 nan 0.000 0.530 115 S N -1.241 114.547 115.700 0.146 0.000 2.628 115 S HA 0.119 4.590 4.470 0.001 0.000 0.246 115 S C 0.661 175.496 174.600 0.392 0.000 1.062 115 S CA -0.414 57.878 58.200 0.154 0.000 1.028 115 S CB 0.788 64.058 63.200 0.117 0.000 0.985 115 S HN 0.100 nan 8.310 nan 0.000 0.551 116 S N 0.327 116.320 115.700 0.489 0.000 2.579 116 S HA 0.924 5.395 4.470 0.001 0.000 0.272 116 S C -0.895 173.819 174.600 0.190 0.000 1.141 116 S CA -0.374 58.085 58.200 0.432 0.000 0.843 116 S CB 1.603 65.005 63.200 0.337 0.000 1.122 116 S HN 1.294 nan 8.310 nan 0.000 0.468 117 A N 0.448 123.295 122.820 0.045 0.000 2.612 117 A HA 0.804 5.125 4.320 0.001 0.000 0.293 117 A C -2.038 175.599 177.584 0.088 0.000 1.075 117 A CA -0.698 51.272 52.037 -0.111 0.000 0.680 117 A CB 1.497 20.191 19.000 -0.510 0.000 1.279 117 A HN 1.537 nan 8.150 nan 0.000 0.411 118 L N 1.960 123.275 121.223 0.154 0.000 2.356 118 L HA 0.870 5.211 4.340 0.001 0.000 0.277 118 L C -0.740 176.141 176.870 0.017 0.000 0.996 118 L CA -0.446 54.475 54.840 0.134 0.000 0.822 118 L CB 1.254 43.418 42.059 0.175 0.000 1.256 118 L HN 0.801 nan 8.230 nan 0.000 0.413 119 I N 0.926 121.494 120.570 -0.002 0.000 2.785 119 I HA 0.566 4.737 4.170 0.001 0.000 0.302 119 I C -1.239 174.871 176.117 -0.011 0.000 1.069 119 I CA -0.676 60.513 61.300 -0.184 0.000 1.045 119 I CB 2.099 39.772 38.000 -0.545 0.000 1.236 119 I HN 0.709 nan 8.210 nan 0.000 0.429 120 H N 3.129 122.071 119.070 -0.214 0.000 2.499 120 H HA 0.630 5.187 4.556 0.002 0.000 0.340 120 H C -1.444 173.715 175.328 -0.282 0.000 1.148 120 H CA -0.086 55.798 56.048 -0.273 0.000 1.215 120 H CB 2.091 31.701 29.762 -0.254 0.000 1.529 120 H HN 0.921 nan 8.280 nan 0.000 0.510 121 T N 1.208 115.198 114.554 -0.940 0.000 2.900 121 T HA 0.417 4.768 4.350 0.001 0.000 0.295 121 T C -0.882 173.406 174.700 -0.687 0.000 1.044 121 T CA -0.866 60.928 62.100 -0.510 0.000 0.995 121 T CB 0.802 69.552 68.868 -0.198 0.000 1.072 121 T HN 0.605 nan 8.240 nan 0.000 0.473 122 c N 3.618 122.112 118.600 -0.178 0.000 2.407 122 c HA 0.695 5.266 4.570 0.001 0.000 0.328 122 c C -0.576 173.471 174.090 -0.071 0.000 1.137 122 c CA -0.294 55.953 56.329 -0.135 0.000 1.390 122 c CB -0.587 41.950 42.510 0.044 0.000 1.989 122 c HN 0.898 nan 8.230 nan 0.000 0.432 123 V N 7.304 127.113 119.914 -0.176 0.000 2.465 123 V HA 0.451 4.571 4.120 0.001 0.000 0.279 123 V C 0.067 175.978 176.094 -0.305 0.000 1.045 123 V CA -0.183 62.048 62.300 -0.116 0.000 0.938 123 V CB 1.012 32.743 31.823 -0.154 0.000 0.986 123 V HN 0.788 nan 8.190 nan 0.000 0.467 124 H N 4.847 123.817 119.070 -0.166 0.000 2.551 124 H HA 0.463 5.020 4.556 0.001 0.000 0.321 124 H C -0.399 174.926 175.328 -0.006 0.000 1.028 124 H CA -0.599 55.322 56.048 -0.211 0.000 1.215 124 H CB 1.885 31.291 29.762 -0.593 0.000 1.414 124 H HN 0.539 nan 8.280 nan 0.000 0.480 125 K N 2.861 123.331 120.400 0.117 0.000 2.664 125 K HA 0.298 4.619 4.320 0.001 0.000 0.234 125 K C 0.788 177.434 176.600 0.077 0.000 0.980 125 K CA -0.016 56.370 56.287 0.165 0.000 0.996 125 K CB 0.825 33.417 32.500 0.153 0.000 1.190 125 K HN 0.867 nan 8.250 nan 0.000 0.479 126 G N 3.954 112.797 108.800 0.071 0.000 2.704 126 G HA2 -0.459 3.501 3.960 0.001 0.000 0.344 126 G HA3 -0.459 3.501 3.960 0.001 0.000 0.344 126 G C 0.690 175.616 174.900 0.043 0.000 1.200 126 G CA 1.028 46.155 45.100 0.045 0.000 0.962 126 G HN 0.779 nan 8.290 nan 0.000 0.552 127 N N 1.326 120.041 118.700 0.025 0.000 2.461 127 N HA 0.147 4.888 4.740 0.001 0.000 0.188 127 N C 0.575 176.091 175.510 0.009 0.000 1.134 127 N CA 0.727 53.787 53.050 0.018 0.000 0.878 127 N CB 0.104 38.596 38.487 0.007 0.000 0.972 127 N HN 0.527 nan 8.380 nan 0.000 0.456 128 K N 1.500 121.904 120.400 0.006 0.000 2.507 128 K HA 0.127 4.448 4.320 0.001 0.000 0.252 128 K C -1.869 174.708 176.600 -0.039 0.000 0.943 128 K CA -0.817 55.457 56.287 -0.022 0.000 0.808 128 K CB 1.051 33.528 32.500 -0.038 0.000 1.142 128 K HN -0.105 nan 8.250 nan 0.000 0.426 129 D N 3.455 123.811 120.400 -0.074 0.000 2.268 129 D HA 0.259 4.900 4.640 0.001 0.000 0.249 129 D C -0.429 175.780 176.300 -0.152 0.000 1.008 129 D CA -0.570 53.327 54.000 -0.171 0.000 0.939 129 D CB 1.162 41.788 40.800 -0.290 0.000 1.170 129 D HN 0.408 nan 8.370 nan 0.000 0.468 130 L N 1.707 122.819 121.223 -0.185 0.000 2.313 130 L HA 0.448 4.789 4.340 0.001 0.000 0.273 130 L C 1.350 178.121 176.870 -0.165 0.000 1.028 130 L CA -0.884 53.862 54.840 -0.157 0.000 0.871 130 L CB 0.916 42.874 42.059 -0.168 0.000 1.242 130 L HN 0.707 nan 8.230 nan 0.000 0.434 131 G N 2.849 111.572 108.800 -0.129 0.000 2.712 131 G HA2 -0.219 3.742 3.960 0.001 0.000 0.862 131 G HA3 -0.219 3.742 3.960 0.001 0.000 0.862 131 G C -0.245 174.559 174.900 -0.160 0.000 1.215 131 G CA -0.324 44.703 45.100 -0.121 0.000 1.437 131 G HN 0.694 nan 8.290 nan 0.000 0.829 132 D N -1.294 119.026 120.400 -0.134 0.000 2.455 132 D HA 0.367 5.008 4.640 0.001 0.000 0.241 132 D C -0.000 176.120 176.300 -0.300 0.000 1.138 132 D CA 0.351 54.212 54.000 -0.230 0.000 0.877 132 D CB 1.262 42.008 40.800 -0.091 0.000 1.187 132 D HN 0.191 nan 8.370 nan 0.000 0.451 133 V N 3.061 122.698 119.914 -0.460 0.000 2.483 133 V HA 0.261 4.381 4.120 0.001 0.000 0.297 133 V C -0.905 174.955 176.094 -0.390 0.000 1.027 133 V CA -0.859 61.255 62.300 -0.310 0.000 0.855 133 V CB 0.717 32.417 31.823 -0.206 0.000 0.995 133 V HN 0.441 nan 8.190 nan 0.000 0.424 134 Y N 2.455 122.696 120.300 -0.099 0.000 2.352 134 Y HA 0.763 5.313 4.550 0.000 0.000 0.326 134 Y C 0.515 176.488 175.900 0.120 0.000 1.166 134 Y CA -0.436 57.676 58.100 0.019 0.000 1.182 134 Y CB 1.801 40.322 38.460 0.102 0.000 1.216 134 Y HN 0.725 nan 8.280 nan 0.000 0.474 135 A N 1.958 124.990 122.820 0.353 0.000 2.398 135 A HA 0.695 5.016 4.320 0.001 0.000 0.301 135 A C -1.558 176.231 177.584 0.341 0.000 1.041 135 A CA -0.725 51.524 52.037 0.353 0.000 0.711 135 A CB 0.898 20.015 19.000 0.195 0.000 1.240 135 A HN 0.501 nan 8.150 nan 0.000 0.420 136 V N 3.629 123.774 119.914 0.385 0.000 2.432 136 V HA 0.372 4.493 4.120 0.001 0.000 0.275 136 V C -0.015 176.213 176.094 0.223 0.000 1.043 136 V CA 0.022 62.469 62.300 0.245 0.000 0.925 136 V CB 0.772 32.722 31.823 0.211 0.000 0.985 136 V HN 0.720 nan 8.190 nan 0.000 0.466 137 L N 4.816 126.133 121.223 0.157 0.000 2.330 137 L HA 0.685 5.026 4.340 0.001 0.000 0.271 137 L C -0.074 176.990 176.870 0.324 0.000 1.013 137 L CA -0.538 54.421 54.840 0.199 0.000 0.816 137 L CB 1.825 43.868 42.059 -0.026 0.000 1.287 137 L HN 0.585 nan 8.230 nan 0.000 0.435 138 N N 0.315 119.293 118.700 0.463 0.000 2.329 138 N HA 0.298 5.038 4.740 0.001 0.000 0.282 138 N C 0.089 175.869 175.510 0.450 0.000 1.198 138 N CA -0.627 52.703 53.050 0.466 0.000 0.790 138 N CB 2.553 41.207 38.487 0.278 0.000 1.579 138 N HN 0.506 nan 8.380 nan 0.000 0.475 139 R N 0.455 121.078 120.500 0.205 0.000 2.189 139 R HA 0.010 4.351 4.340 0.001 0.000 0.223 139 R C 0.243 176.639 176.300 0.159 0.000 1.092 139 R CA 0.661 56.739 56.100 -0.037 0.000 0.989 139 R CB -0.769 29.386 30.300 -0.243 0.000 0.876 139 R HN 0.477 nan 8.270 nan 0.000 0.457 140 N N 1.557 120.346 118.700 0.149 0.000 2.444 140 N HA 0.013 4.754 4.740 0.001 0.000 0.262 140 N C 0.754 176.251 175.510 -0.021 0.000 0.974 140 N CA -0.097 52.983 53.050 0.051 0.000 0.933 140 N CB 1.470 39.971 38.487 0.024 0.000 1.137 140 N HN 0.070 nan 8.380 nan 0.000 0.498 141 K N 2.048 122.228 120.400 -0.368 0.000 2.280 141 K HA -0.057 4.264 4.320 0.001 0.000 0.202 141 K C -0.272 176.244 176.600 -0.141 0.000 1.047 141 K CA 1.173 57.130 56.287 -0.550 0.000 0.942 141 K CB 0.291 32.137 32.500 -1.090 0.000 0.739 141 K HN 0.335 nan 8.250 nan 0.000 0.457 142 D N 1.034 121.387 120.400 -0.079 0.000 2.349 142 D HA 0.125 4.765 4.640 0.001 0.000 0.214 142 D C -0.103 176.213 176.300 0.028 0.000 1.063 142 D CA 0.123 54.119 54.000 -0.007 0.000 0.847 142 D CB 0.630 41.421 40.800 -0.016 0.000 0.933 142 D HN 0.351 nan 8.370 nan 0.000 0.513 143 A N 1.061 123.906 122.820 0.042 0.000 2.454 143 A HA 0.522 4.843 4.320 0.001 0.000 0.260 143 A C 0.609 178.238 177.584 0.074 0.000 1.106 143 A CA -0.327 51.745 52.037 0.057 0.000 0.780 143 A CB 0.379 19.422 19.000 0.071 0.000 1.044 143 A HN 0.148 nan 8.150 nan 0.000 0.498 144 A N 2.372 125.228 122.820 0.060 0.000 2.445 144 A HA 0.535 4.855 4.320 0.001 0.000 0.242 144 A C 0.938 178.543 177.584 0.036 0.000 1.075 144 A CA 0.217 52.293 52.037 0.065 0.000 0.777 144 A CB -0.147 18.883 19.000 0.050 0.000 1.013 144 A HN 2.183 nan 8.150 nan 0.000 0.493 145 A N 2.126 124.954 122.820 0.014 0.000 2.524 145 A HA 0.496 4.817 4.320 0.001 0.000 0.250 145 A C 0.965 178.450 177.584 -0.164 0.000 1.078 145 A CA 0.408 52.371 52.037 -0.124 0.000 0.761 145 A CB -0.526 18.239 19.000 -0.391 0.000 1.012 145 A HN 1.604 nan 8.150 nan 0.000 0.500 146 G N 0.842 109.569 108.800 -0.121 0.000 2.557 146 G HA2 0.369 4.330 3.960 0.001 0.000 0.292 146 G HA3 0.369 4.330 3.960 0.001 0.000 0.292 146 G C 0.286 175.083 174.900 -0.172 0.000 1.237 146 G CA -0.201 44.836 45.100 -0.106 0.000 0.978 146 G HN 0.633 nan 8.290 nan 0.000 0.498 147 D N -0.453 119.870 120.400 -0.129 0.000 2.144 147 D HA -0.081 4.559 4.640 0.001 0.000 0.199 147 D C 2.342 178.529 176.300 -0.189 0.000 0.984 147 D CA 0.951 54.861 54.000 -0.150 0.000 0.834 147 D CB 0.151 40.893 40.800 -0.096 0.000 0.955 147 D HN 0.406 nan 8.370 nan 0.000 0.465 148 K N 0.370 120.679 120.400 -0.150 0.000 2.002 148 K HA -0.093 4.227 4.320 0.001 0.000 0.209 148 K C 2.134 178.411 176.600 -0.539 0.000 1.048 148 K CA 0.667 56.824 56.287 -0.218 0.000 0.930 148 K CB -0.344 32.156 32.500 0.000 0.000 0.714 148 K HN -0.022 nan 8.250 nan 0.000 0.438 149 V N 1.780 121.421 119.914 -0.454 0.000 2.453 149 V HA -0.190 3.930 4.120 0.001 0.000 0.247 149 V C 1.841 177.620 176.094 -0.526 0.000 1.048 149 V CA 1.622 63.574 62.300 -0.579 0.000 1.049 149 V CB -0.177 31.552 31.823 -0.156 0.000 0.672 149 V HN 0.258 nan 8.190 nan 0.000 0.457 150 K N -0.273 119.824 120.400 -0.505 0.000 2.097 150 K HA -0.114 4.207 4.320 0.001 0.000 0.206 150 K C 2.327 178.709 176.600 -0.364 0.000 1.049 150 K CA 1.627 57.583 56.287 -0.552 0.000 0.933 150 K CB -0.272 31.899 32.500 -0.549 0.000 0.717 150 K HN 0.438 nan 8.250 nan 0.000 0.442 151 S N 0.972 116.483 115.700 -0.314 0.000 2.382 151 S HA -0.149 4.321 4.470 0.001 0.000 0.228 151 S C 2.101 176.552 174.600 -0.248 0.000 1.027 151 S CA 1.232 59.291 58.200 -0.236 0.000 0.991 151 S CB -0.182 62.900 63.200 -0.196 0.000 0.823 151 S HN 0.430 nan 8.310 nan 0.000 0.469 152 A N 1.099 123.697 122.820 -0.369 0.000 1.933 152 A HA -0.049 4.272 4.320 0.001 0.000 0.218 152 A C 2.315 179.777 177.584 -0.203 0.000 1.175 152 A CA 1.417 53.266 52.037 -0.313 0.000 0.628 152 A CB -0.861 17.828 19.000 -0.519 0.000 0.814 152 A HN 0.343 nan 8.150 nan 0.000 0.444 153 V N -0.286 119.484 119.914 -0.240 0.000 2.287 153 V HA -0.247 3.873 4.120 0.001 0.000 0.248 153 V C 2.799 178.825 176.094 -0.113 0.000 1.053 153 V CA 2.359 64.552 62.300 -0.178 0.000 1.027 153 V CB -0.924 30.738 31.823 -0.269 0.000 0.646 153 V HN 0.566 nan 8.190 nan 0.000 0.447 154 S N 0.118 115.747 115.700 -0.120 0.000 2.365 154 S HA -0.247 4.223 4.470 0.001 0.000 0.225 154 S C 2.150 176.710 174.600 -0.067 0.000 1.039 154 S CA 1.653 59.806 58.200 -0.078 0.000 1.033 154 S CB -0.543 62.605 63.200 -0.086 0.000 0.887 154 S HN 0.677 nan 8.310 nan 0.000 0.447 155 A N 0.810 123.582 122.820 -0.080 0.000 2.067 155 A HA 0.257 4.578 4.320 0.001 0.000 0.219 155 A C 2.049 179.607 177.584 -0.044 0.000 1.158 155 A CA 1.363 53.366 52.037 -0.057 0.000 0.661 155 A CB -0.609 18.356 19.000 -0.060 0.000 0.801 155 A HN 0.506 nan 8.150 nan 0.000 0.452 156 A N -1.395 121.392 122.820 -0.055 0.000 2.238 156 A HA 0.339 4.659 4.320 0.001 0.000 0.208 156 A C 1.064 178.616 177.584 -0.054 0.000 1.177 156 A CA 1.109 53.115 52.037 -0.051 0.000 0.804 156 A CB -0.922 18.032 19.000 -0.078 0.000 0.823 156 A HN 0.855 nan 8.150 nan 0.000 0.482 157 T N -0.732 113.796 114.554 -0.043 0.000 4.039 157 T HA -0.155 4.196 4.350 0.001 0.000 0.352 157 T C -0.100 174.580 174.700 -0.034 0.000 0.756 157 T CA 1.198 63.280 62.100 -0.030 0.000 1.923 157 T CB -2.231 66.626 68.868 -0.017 0.000 1.848 157 T HN 0.439 nan 8.240 nan 0.000 0.835 158 L N -0.054 121.146 121.223 -0.038 0.000 2.323 158 L HA 0.657 4.998 4.340 0.001 0.000 0.265 158 L C 0.226 177.129 176.870 0.055 0.000 1.012 158 L CA -1.159 53.679 54.840 -0.002 0.000 0.820 158 L CB 1.413 43.461 42.059 -0.019 0.000 1.334 158 L HN -0.032 nan 8.230 nan 0.000 0.427 159 E N 0.933 121.198 120.200 0.108 0.000 2.092 159 E HA 0.110 4.461 4.350 0.001 0.000 0.271 159 E C 0.181 176.904 176.600 0.204 0.000 0.919 159 E CA -0.342 56.124 56.400 0.111 0.000 0.760 159 E CB 1.402 31.140 29.700 0.062 0.000 1.106 159 E HN 0.424 nan 8.360 nan 0.000 0.408 160 F N 3.359 123.294 119.950 -0.026 0.000 2.202 160 F HA -0.249 4.278 4.527 0.001 0.000 0.301 160 F C 2.140 177.958 175.800 0.031 0.000 1.082 160 F CA 1.835 59.753 58.000 -0.137 0.000 1.313 160 F CB 0.004 38.837 39.000 -0.279 0.000 1.024 160 F HN 0.404 nan 8.300 nan 0.000 0.495 161 S N -0.408 115.267 115.700 -0.043 0.000 2.440 161 S HA -0.226 4.245 4.470 0.001 0.000 0.238 161 S C 1.807 176.340 174.600 -0.112 0.000 1.010 161 S CA 1.251 59.388 58.200 -0.105 0.000 0.972 161 S CB -0.673 62.514 63.200 -0.022 0.000 0.774 161 S HN 0.542 nan 8.310 nan 0.000 0.501 162 K N -0.176 120.208 120.400 -0.027 0.000 2.365 162 K HA 0.200 4.521 4.320 0.001 0.000 0.197 162 K C -0.416 176.128 176.600 -0.092 0.000 1.042 162 K CA -0.037 56.222 56.287 -0.046 0.000 0.987 162 K CB -0.090 32.396 32.500 -0.025 0.000 0.779 162 K HN 0.340 nan 8.250 nan 0.000 0.484 163 F N 1.514 121.241 119.950 -0.371 0.000 2.518 163 F HA 0.130 4.658 4.527 0.001 0.000 0.359 163 F C 0.851 176.372 175.800 -0.465 0.000 1.118 163 F CA -0.491 57.266 58.000 -0.405 0.000 1.287 163 F CB 0.284 39.003 39.000 -0.468 0.000 1.132 163 F HN -0.175 nan 8.300 nan 0.000 0.587 164 I N 2.259 122.578 120.570 -0.417 0.000 2.331 164 I HA 0.134 4.304 4.170 0.001 0.000 0.292 164 I C 0.261 176.149 176.117 -0.382 0.000 0.998 164 I CA -0.438 60.573 61.300 -0.482 0.000 1.267 164 I CB 1.376 38.944 38.000 -0.720 0.000 1.386 164 I HN 0.491 nan 8.210 nan 0.000 0.476 165 S N 3.159 118.774 115.700 -0.142 0.000 2.580 165 S HA 0.119 4.590 4.470 0.001 0.000 0.274 165 S C 1.173 175.843 174.600 0.117 0.000 1.329 165 S CA -0.344 57.869 58.200 0.022 0.000 1.036 165 S CB 0.785 64.007 63.200 0.036 0.000 0.919 165 S HN 0.773 nan 8.310 nan 0.000 0.515 166 T N 1.287 115.975 114.554 0.223 0.000 3.107 166 T HA 0.126 4.477 4.350 0.001 0.000 0.249 166 T C 1.354 176.160 174.700 0.176 0.000 1.096 166 T CA 0.172 62.425 62.100 0.255 0.000 1.012 166 T CB -0.182 68.877 68.868 0.318 0.000 0.977 166 T HN 0.791 nan 8.240 nan 0.000 0.527 167 K N 1.228 121.711 120.400 0.138 0.000 2.365 167 K HA 0.021 4.342 4.320 0.001 0.000 0.199 167 K C 1.012 177.657 176.600 0.076 0.000 1.045 167 K CA 0.799 57.150 56.287 0.107 0.000 0.962 167 K CB 0.073 32.628 32.500 0.091 0.000 0.759 167 K HN 0.205 nan 8.250 nan 0.000 0.469 168 E N 1.294 121.534 120.200 0.068 0.000 2.423 168 E HA 0.070 4.421 4.350 0.001 0.000 0.198 168 E C -0.339 176.286 176.600 0.042 0.000 1.038 168 E CA 0.051 56.479 56.400 0.046 0.000 1.011 168 E CB 0.288 30.009 29.700 0.035 0.000 1.118 168 E HN 0.511 nan 8.360 nan 0.000 0.451 169 N N 1.260 119.991 118.700 0.052 0.000 2.203 169 N HA 0.022 4.763 4.740 0.001 0.000 0.207 169 N C -0.257 175.270 175.510 0.029 0.000 1.130 169 N CA -0.233 52.841 53.050 0.040 0.000 0.861 169 N CB 0.360 38.879 38.487 0.053 0.000 1.005 169 N HN -0.053 nan 8.380 nan 0.000 0.507 170 N N 0.030 118.742 118.700 0.020 0.000 2.714 170 N HA -0.167 4.574 4.740 0.001 0.000 0.250 170 N C -0.960 174.524 175.510 -0.043 0.000 1.117 170 N CA 0.573 53.622 53.050 -0.002 0.000 0.719 170 N CB -2.126 36.362 38.487 0.002 0.000 1.081 170 N HN 0.310 nan 8.380 nan 0.000 0.557 171 c N 1.077 119.636 118.600 -0.069 0.000 2.632 171 c HA 0.588 5.158 4.570 0.001 0.000 0.415 171 c C 1.309 175.137 174.090 -0.436 0.000 1.332 171 c CA -0.620 55.561 56.329 -0.247 0.000 1.874 171 c CB -0.080 42.262 42.510 -0.279 0.000 2.596 171 c HN 0.481 nan 8.230 nan 0.000 0.590 172 A N 3.888 126.430 122.820 -0.463 0.000 2.318 172 A HA 0.771 5.091 4.320 0.001 0.000 0.317 172 A C -1.136 176.194 177.584 -0.424 0.000 1.159 172 A CA -0.376 51.462 52.037 -0.331 0.000 0.799 172 A CB 0.469 19.360 19.000 -0.182 0.000 1.194 172 A HN 0.820 nan 8.150 nan 0.000 0.479 173 Y N 0.457 120.711 120.300 -0.077 0.000 2.457 173 Y HA 0.459 5.010 4.550 0.001 0.000 0.333 173 Y C 0.221 176.030 175.900 -0.152 0.000 1.119 173 Y CA -0.752 57.261 58.100 -0.145 0.000 1.143 173 Y CB 1.570 40.078 38.460 0.079 0.000 1.230 173 Y HN 0.624 nan 8.280 nan 0.000 0.469 174 D N 1.255 121.600 120.400 -0.091 0.000 2.499 174 D HA 0.173 4.814 4.640 0.001 0.000 0.225 174 D C 0.086 176.383 176.300 -0.005 0.000 1.124 174 D CA 0.029 54.004 54.000 -0.041 0.000 0.938 174 D CB -0.192 40.577 40.800 -0.051 0.000 1.014 174 D HN 0.678 nan 8.370 nan 0.000 0.517 175 N N 1.585 120.304 118.700 0.032 0.000 2.149 175 N HA -0.157 4.584 4.740 0.001 0.000 0.188 175 N C 0.846 176.344 175.510 -0.020 0.000 1.019 175 N CA 0.906 53.961 53.050 0.008 0.000 0.857 175 N CB 0.318 38.821 38.487 0.027 0.000 0.997 175 N HN 0.425 nan 8.380 nan 0.000 0.426 176 D N 0.327 120.714 120.400 -0.020 0.000 2.117 176 D HA -0.128 4.512 4.640 0.001 0.000 0.198 176 D C 2.251 178.524 176.300 -0.045 0.000 0.982 176 D CA 1.224 55.205 54.000 -0.032 0.000 0.828 176 D CB -0.383 40.399 40.800 -0.030 0.000 0.967 176 D HN 0.303 nan 8.370 nan 0.000 0.464 177 S N 1.270 116.935 115.700 -0.059 0.000 2.353 177 S HA -0.159 4.312 4.470 0.001 0.000 0.222 177 S C 2.355 176.915 174.600 -0.065 0.000 1.035 177 S CA 0.754 58.886 58.200 -0.113 0.000 1.025 177 S CB -0.907 62.163 63.200 -0.215 0.000 0.902 177 S HN 0.220 nan 8.310 nan 0.000 0.440 178 L N 1.126 122.357 121.223 0.012 0.000 2.042 178 L HA -0.143 4.197 4.340 0.001 0.000 0.210 178 L C 2.954 179.829 176.870 0.009 0.000 1.076 178 L CA 1.855 56.727 54.840 0.053 0.000 0.749 178 L CB -0.491 41.594 42.059 0.043 0.000 0.893 178 L HN 0.368 nan 8.230 nan 0.000 0.432 179 K N -0.279 120.107 120.400 -0.023 0.000 2.057 179 K HA -0.149 4.172 4.320 0.001 0.000 0.207 179 K C 2.321 178.910 176.600 -0.019 0.000 1.049 179 K CA 1.749 58.019 56.287 -0.028 0.000 0.931 179 K CB -0.183 32.292 32.500 -0.042 0.000 0.714 179 K HN 0.382 nan 8.250 nan 0.000 0.440 180 S N 1.169 116.853 115.700 -0.027 0.000 2.428 180 S HA -0.054 4.416 4.470 0.001 0.000 0.230 180 S C 1.975 176.565 174.600 -0.017 0.000 1.014 180 S CA 0.645 58.829 58.200 -0.026 0.000 0.957 180 S CB -0.458 62.719 63.200 -0.038 0.000 0.784 180 S HN 0.182 nan 8.310 nan 0.000 0.499 181 L N 0.778 121.992 121.223 -0.015 0.000 2.265 181 L HA 0.020 4.361 4.340 0.001 0.000 0.215 181 L C 2.331 179.221 176.870 0.033 0.000 1.117 181 L CA 0.741 55.586 54.840 0.008 0.000 0.782 181 L CB -0.599 41.479 42.059 0.031 0.000 0.914 181 L HN 0.347 nan 8.230 nan 0.000 0.441 182 L N -0.325 120.916 121.223 0.030 0.000 2.187 182 L HA -0.198 4.142 4.340 0.001 0.000 0.213 182 L C 2.570 179.457 176.870 0.027 0.000 1.100 182 L CA 1.796 56.658 54.840 0.037 0.000 0.765 182 L CB -0.774 41.303 42.059 0.031 0.000 0.904 182 L HN 0.466 nan 8.230 nan 0.000 0.437 183 T N -4.110 110.454 114.554 0.017 0.000 3.129 183 T HA 0.058 4.409 4.350 0.001 0.000 0.251 183 T C 0.945 175.654 174.700 0.016 0.000 1.117 183 T CA -0.073 62.035 62.100 0.012 0.000 1.034 183 T CB 0.176 69.046 68.868 0.004 0.000 0.968 183 T HN -0.023 nan 8.240 nan 0.000 0.526 184 K N 0.000 120.414 120.400 0.023 0.000 2.780 184 K HA 0.000 4.321 4.320 0.001 0.000 0.191 184 K CA 0.000 56.303 56.287 0.026 0.000 0.838 184 K CB 0.000 32.514 32.500 0.023 0.000 1.064 184 K HN 0.000 nan 8.250 nan 0.000 0.543