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 3ceb_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXWQFPLFET ILIEQGQAKN ISYHQQRYEK SLLKFYPKXK LQPFDLAKII DATA SEQUENCE AKHTALFTHR EGLIRCRIDY NHHDYVLQCF PYQQKVYRTF KPVFCDHIDY DATA SEQUENCE SLXFSDRTLL NNLLKQKEEC DEIXIIRQGK VTDCSIGNLI FRQNNQWITP DATA SEQUENCE DKPLLEGTQR AKLLEQKKII AREIFFEDLA QYEEIRLINA XNGL 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 0 G C 0.000 174.865 174.900 -0.058 0.000 0.946 0 G CA 0.000 45.043 45.100 -0.095 0.000 0.502 3 Q N 0.294 120.162 119.800 0.115 0.000 2.360 3 Q HA 0.144 4.484 4.340 0.001 0.000 0.202 3 Q C -0.257 175.511 176.000 -0.387 0.000 0.915 3 Q CA 0.750 56.457 55.803 -0.160 0.000 0.943 3 Q CB -0.190 28.359 28.738 -0.315 0.000 1.064 3 Q HN 0.028 nan 8.270 nan 0.000 0.511 4 F N 2.770 122.808 119.950 0.147 0.000 2.366 4 F HA 0.387 4.915 4.527 0.001 0.000 0.366 4 F C -1.948 173.882 175.800 0.050 0.000 1.096 4 F CA -2.610 55.442 58.000 0.087 0.000 1.060 4 F CB 1.873 40.902 39.000 0.049 0.000 1.282 4 F HN -0.041 nan 8.300 nan 0.000 0.450 5 P HA 0.178 nan 4.420 nan 0.000 0.267 5 P C -0.314 176.950 177.300 -0.061 0.000 1.289 5 P CA 0.610 63.752 63.100 0.070 0.000 0.866 5 P CB 1.140 32.875 31.700 0.059 0.000 1.309 6 L N 0.071 121.145 121.223 -0.249 0.000 2.350 6 L HA 0.641 4.981 4.340 0.001 0.000 0.260 6 L C -0.392 176.351 176.870 -0.212 0.000 1.015 6 L CA -1.304 53.293 54.840 -0.406 0.000 0.821 6 L CB 1.874 43.386 42.059 -0.912 0.000 1.370 6 L HN -0.140 nan 8.230 nan 0.000 0.416 7 F N -1.522 118.311 119.950 -0.195 0.000 2.711 7 F HA 0.746 5.274 4.527 0.001 0.000 0.313 7 F C -1.367 174.547 175.800 0.191 0.000 1.141 7 F CA -0.820 57.216 58.000 0.059 0.000 0.941 7 F CB 1.491 40.509 39.000 0.029 0.000 1.349 7 F HN 0.215 nan 8.300 nan 0.000 0.464 8 E N 0.662 121.032 120.200 0.282 0.000 2.293 8 E HA 0.454 4.804 4.350 0.001 0.000 0.270 8 E C -1.465 175.222 176.600 0.145 0.000 0.879 8 E CA -0.779 55.687 56.400 0.110 0.000 0.756 8 E CB 2.412 32.150 29.700 0.063 0.000 1.208 8 E HN 0.717 nan 8.360 nan 0.000 0.428 9 T N 2.864 117.472 114.554 0.091 0.000 2.791 9 T HA 0.567 4.917 4.350 0.001 0.000 0.288 9 T C 0.249 174.875 174.700 -0.123 0.000 0.999 9 T CA -0.396 61.740 62.100 0.061 0.000 0.952 9 T CB 0.329 69.286 68.868 0.149 0.000 0.938 9 T HN 0.228 nan 8.240 nan 0.000 0.444 10 I N 3.470 123.905 120.570 -0.224 0.000 2.441 10 I HA 0.443 4.613 4.170 0.001 0.000 0.295 10 I C -0.568 175.472 176.117 -0.130 0.000 0.994 10 I CA -1.128 59.984 61.300 -0.314 0.000 1.144 10 I CB 1.783 39.550 38.000 -0.388 0.000 1.314 10 I HN 0.356 nan 8.210 nan 0.000 0.445 11 L N 7.696 128.878 121.223 -0.068 0.000 2.312 11 L HA 0.504 4.844 4.340 0.001 0.000 0.281 11 L C -0.714 176.156 176.870 0.000 0.000 1.070 11 L CA -0.038 54.773 54.840 -0.048 0.000 0.805 11 L CB 0.690 42.723 42.059 -0.043 0.000 1.174 11 L HN 0.295 nan 8.230 nan 0.000 0.434 12 I N 4.722 125.297 120.570 0.008 0.000 2.321 12 I HA 0.448 4.618 4.170 0.001 0.000 0.291 12 I C -0.141 176.014 176.117 0.064 0.000 0.998 12 I CA -0.237 61.099 61.300 0.059 0.000 1.227 12 I CB 0.974 38.985 38.000 0.017 0.000 1.368 12 I HN 0.725 nan 8.210 nan 0.000 0.466 13 E N 6.516 126.767 120.200 0.086 0.000 2.278 13 E HA 0.285 4.636 4.350 0.001 0.000 0.272 13 E C -0.757 175.895 176.600 0.086 0.000 0.890 13 E CA -0.318 56.127 56.400 0.076 0.000 0.770 13 E CB 1.182 30.915 29.700 0.055 0.000 1.212 13 E HN 0.499 nan 8.360 nan 0.000 0.415 14 Q N 2.136 121.986 119.800 0.084 0.000 2.475 14 Q HA -0.251 4.089 4.340 0.001 0.000 0.280 14 Q C 0.564 176.630 176.000 0.109 0.000 1.234 14 Q CA 1.080 56.932 55.803 0.083 0.000 0.873 14 Q CB -1.981 26.795 28.738 0.062 0.000 1.256 14 Q HN 1.176 nan 8.270 nan 0.000 0.475 15 G N -0.144 108.750 108.800 0.157 0.000 2.179 15 G HA2 -0.325 3.635 3.960 0.001 0.000 0.257 15 G HA3 -0.325 3.635 3.960 0.001 0.000 0.257 15 G C -0.057 175.005 174.900 0.269 0.000 1.010 15 G CA 0.982 46.236 45.100 0.257 0.000 0.736 15 G HN 0.437 nan 8.290 nan 0.000 0.513 16 Q N -0.783 119.136 119.800 0.198 0.000 2.375 16 Q HA 0.712 5.053 4.340 0.001 0.000 0.271 16 Q C 0.126 176.239 176.000 0.188 0.000 1.074 16 Q CA -0.357 55.527 55.803 0.135 0.000 0.808 16 Q CB 2.132 30.898 28.738 0.048 0.000 1.327 16 Q HN 0.764 nan 8.270 nan 0.000 0.441 17 A N 2.598 125.538 122.820 0.199 0.000 2.440 17 A HA 0.338 4.659 4.320 0.001 0.000 0.251 17 A C -0.460 177.182 177.584 0.097 0.000 1.089 17 A CA -0.170 51.962 52.037 0.157 0.000 0.779 17 A CB 0.274 19.364 19.000 0.151 0.000 1.022 17 A HN 0.383 nan 8.150 nan 0.000 0.492 18 K N 2.130 122.585 120.400 0.092 0.000 2.138 18 K HA 0.279 4.599 4.320 0.001 0.000 0.263 18 K C -0.168 176.532 176.600 0.167 0.000 0.965 18 K CA -0.701 55.646 56.287 0.100 0.000 0.868 18 K CB 1.040 33.583 32.500 0.070 0.000 1.083 18 K HN 0.731 nan 8.250 nan 0.000 0.443 19 N N 1.254 120.051 118.700 0.161 0.000 2.708 19 N HA -0.229 4.512 4.740 0.001 0.000 0.249 19 N C 0.792 176.506 175.510 0.340 0.000 1.097 19 N CA 0.345 53.540 53.050 0.241 0.000 0.710 19 N CB -1.201 37.325 38.487 0.065 0.000 1.032 19 N HN 0.574 nan 8.380 nan 0.000 0.551 20 I N 0.951 121.671 120.570 0.249 0.000 2.208 20 I HA -0.230 3.940 4.170 0.001 0.000 0.245 20 I C 2.248 178.460 176.117 0.159 0.000 1.097 20 I CA 2.160 63.586 61.300 0.209 0.000 1.363 20 I CB -0.381 37.674 38.000 0.092 0.000 1.051 20 I HN 0.428 nan 8.210 nan 0.000 0.413 21 S N -1.119 114.625 115.700 0.073 0.000 2.447 21 S HA -0.181 4.289 4.470 0.001 0.000 0.233 21 S C 2.035 176.566 174.600 -0.115 0.000 1.006 21 S CA 0.799 58.966 58.200 -0.054 0.000 0.957 21 S CB -0.998 62.104 63.200 -0.163 0.000 0.773 21 S HN 0.533 nan 8.310 nan 0.000 0.507 22 Y N 1.267 121.553 120.300 -0.024 0.000 2.337 22 Y HA 0.046 4.596 4.550 0.001 0.000 0.293 22 Y C 2.917 178.746 175.900 -0.119 0.000 1.123 22 Y CA 1.351 59.389 58.100 -0.104 0.000 1.201 22 Y CB -0.375 37.973 38.460 -0.187 0.000 1.011 22 Y HN 0.384 nan 8.280 nan 0.000 0.545 23 H N -0.848 118.298 119.070 0.127 0.000 2.363 23 H HA -0.143 4.414 4.556 0.001 0.000 0.301 23 H C 2.021 177.384 175.328 0.058 0.000 1.074 23 H CA 1.625 57.711 56.048 0.063 0.000 1.354 23 H CB -0.140 29.635 29.762 0.021 0.000 1.397 23 H HN 0.297 nan 8.280 nan 0.000 0.516 24 Q N 1.307 121.206 119.800 0.165 0.000 2.124 24 Q HA -0.144 4.197 4.340 0.001 0.000 0.202 24 Q C 2.206 178.274 176.000 0.114 0.000 0.977 24 Q CA 1.498 57.390 55.803 0.148 0.000 0.850 24 Q CB 0.028 28.814 28.738 0.081 0.000 0.901 24 Q HN 0.493 nan 8.270 nan 0.000 0.429 25 Q N -0.546 119.277 119.800 0.038 0.000 2.046 25 Q HA -0.167 4.174 4.340 0.001 0.000 0.200 25 Q C 2.210 178.219 176.000 0.015 0.000 0.975 25 Q CA 1.491 57.291 55.803 -0.005 0.000 0.836 25 Q CB -0.227 28.482 28.738 -0.048 0.000 0.896 25 Q HN 0.326 nan 8.270 nan 0.000 0.428 26 R N -0.099 120.428 120.500 0.044 0.000 2.075 26 R HA -0.204 4.136 4.340 0.001 0.000 0.232 26 R C 2.292 178.642 176.300 0.083 0.000 1.126 26 R CA 1.285 57.409 56.100 0.041 0.000 0.963 26 R CB -0.321 29.995 30.300 0.027 0.000 0.858 26 R HN 0.278 nan 8.270 nan 0.000 0.435 27 Y N 1.870 122.158 120.300 -0.020 0.000 2.114 27 Y HA -0.230 4.320 4.550 0.001 0.000 0.282 27 Y C 1.609 177.492 175.900 -0.029 0.000 1.165 27 Y CA 2.146 60.200 58.100 -0.076 0.000 1.148 27 Y CB -0.259 38.081 38.460 -0.200 0.000 0.972 27 Y HN 0.184 nan 8.280 nan 0.000 0.504 28 E N -0.043 120.011 120.200 -0.244 0.000 2.107 28 E HA -0.183 4.167 4.350 0.001 0.000 0.191 28 E C 2.192 178.714 176.600 -0.129 0.000 0.982 28 E CA 1.069 57.287 56.400 -0.304 0.000 0.809 28 E CB -0.193 29.397 29.700 -0.184 0.000 0.756 28 E HN 0.409 nan 8.360 nan 0.000 0.459 29 K N 0.819 121.184 120.400 -0.059 0.000 2.103 29 K HA -0.114 4.206 4.320 0.001 0.000 0.207 29 K C 2.298 178.902 176.600 0.005 0.000 1.048 29 K CA 1.405 57.680 56.287 -0.020 0.000 0.930 29 K CB 0.089 32.580 32.500 -0.015 0.000 0.716 29 K HN -0.078 nan 8.250 nan 0.000 0.444 30 S N 0.814 116.525 115.700 0.019 0.000 2.371 30 S HA -0.043 4.427 4.470 0.001 0.000 0.224 30 S C 1.789 176.481 174.600 0.153 0.000 1.029 30 S CA 0.841 59.080 58.200 0.065 0.000 0.978 30 S CB -0.164 63.104 63.200 0.113 0.000 0.833 30 S HN 0.217 nan 8.310 nan 0.000 0.466 31 L N 1.152 122.463 121.223 0.148 0.000 2.042 31 L HA -0.137 4.203 4.340 0.001 0.000 0.210 31 L C 2.239 179.263 176.870 0.257 0.000 1.076 31 L CA 1.161 56.174 54.840 0.288 0.000 0.749 31 L CB -0.620 41.477 42.059 0.063 0.000 0.893 31 L HN 0.300 nan 8.230 nan 0.000 0.432 32 L N -0.368 120.923 121.223 0.113 0.000 2.083 32 L HA -0.233 4.108 4.340 0.001 0.000 0.209 32 L C 2.705 179.632 176.870 0.095 0.000 1.083 32 L CA 1.336 56.230 54.840 0.090 0.000 0.752 32 L CB -0.451 41.628 42.059 0.034 0.000 0.899 32 L HN 0.262 nan 8.230 nan 0.000 0.433 33 K N -0.150 120.305 120.400 0.092 0.000 2.031 33 K HA -0.176 4.144 4.320 0.001 0.000 0.205 33 K C 2.188 178.839 176.600 0.086 0.000 1.049 33 K CA 1.307 57.640 56.287 0.077 0.000 0.939 33 K CB -0.100 32.440 32.500 0.067 0.000 0.717 33 K HN 0.071 nan 8.250 nan 0.000 0.438 34 F N 0.177 120.084 119.950 -0.072 0.000 2.259 34 F HA -0.055 4.473 4.527 0.001 0.000 0.298 34 F C 0.321 175.904 175.800 -0.362 0.000 1.088 34 F CA 0.870 58.727 58.000 -0.238 0.000 1.358 34 F CB 0.371 39.139 39.000 -0.387 0.000 1.040 34 F HN 0.012 nan 8.300 nan 0.000 0.505 35 Y N 1.307 121.725 120.300 0.197 0.000 2.557 35 Y HA 0.324 4.874 4.550 0.001 0.000 0.352 35 Y C -2.112 173.808 175.900 0.033 0.000 0.918 35 Y CA -3.306 54.851 58.100 0.095 0.000 1.232 35 Y CB -1.232 37.332 38.460 0.172 0.000 1.235 35 Y HN -0.088 nan 8.280 nan 0.000 0.596 36 P HA 0.284 nan 4.420 nan 0.000 0.270 36 P C 0.270 177.599 177.300 0.048 0.000 1.223 36 P CA 0.521 63.658 63.100 0.063 0.000 0.785 36 P CB 1.226 32.937 31.700 0.019 0.000 0.923 40 L N 1.978 123.205 121.223 0.007 0.000 2.387 40 L HA 0.442 4.783 4.340 0.001 0.000 0.266 40 L C 0.168 177.014 176.870 -0.041 0.000 1.059 40 L CA -1.036 53.804 54.840 -0.000 0.000 0.801 40 L CB 1.069 43.133 42.059 0.008 0.000 1.223 40 L HN 0.376 nan 8.230 nan 0.000 0.456 41 Q N 2.113 121.865 119.800 -0.079 0.000 2.462 41 Q HA 0.378 4.718 4.340 0.001 0.000 0.247 41 Q C -2.378 173.497 176.000 -0.207 0.000 1.044 41 Q CA -1.822 53.907 55.803 -0.124 0.000 0.803 41 Q CB 1.106 29.763 28.738 -0.135 0.000 1.190 41 Q HN 0.314 nan 8.270 nan 0.000 0.507 42 P HA 0.200 nan 4.420 nan 0.000 0.275 42 P C -0.358 176.900 177.300 -0.070 0.000 1.228 42 P CA -0.313 62.713 63.100 -0.123 0.000 0.786 42 P CB 0.486 32.094 31.700 -0.153 0.000 0.927 43 F N 0.701 120.802 119.950 0.251 0.000 2.545 43 F HA 0.048 4.576 4.527 0.001 0.000 0.348 43 F C 1.478 177.300 175.800 0.037 0.000 1.163 43 F CA 0.447 58.486 58.000 0.065 0.000 1.331 43 F CB 0.050 38.964 39.000 -0.143 0.000 1.138 43 F HN 0.244 nan 8.300 nan 0.000 0.602 44 D N 2.997 123.490 120.400 0.155 0.000 2.456 44 D HA 0.154 4.794 4.640 0.001 0.000 0.219 44 D C 1.000 177.279 176.300 -0.034 0.000 1.126 44 D CA 0.008 54.044 54.000 0.059 0.000 0.890 44 D CB 0.430 41.257 40.800 0.045 0.000 1.025 44 D HN 0.466 nan 8.370 nan 0.000 0.511 45 L N 2.795 123.963 121.223 -0.091 0.000 2.079 45 L HA -0.187 4.153 4.340 0.001 0.000 0.210 45 L C 2.386 179.189 176.870 -0.111 0.000 1.081 45 L CA 1.294 56.018 54.840 -0.195 0.000 0.752 45 L CB -0.447 41.481 42.059 -0.219 0.000 0.896 45 L HN 0.407 nan 8.230 nan 0.000 0.433 46 A N 0.253 123.045 122.820 -0.047 0.000 1.902 46 A HA -0.201 4.119 4.320 0.001 0.000 0.217 46 A C 2.352 179.931 177.584 -0.008 0.000 1.181 46 A CA 1.553 53.579 52.037 -0.018 0.000 0.623 46 A CB -0.312 18.683 19.000 -0.008 0.000 0.818 46 A HN 0.319 nan 8.150 nan 0.000 0.443 47 K N -0.515 119.879 120.400 -0.011 0.000 2.097 47 K HA -0.032 4.289 4.320 0.001 0.000 0.206 47 K C 1.797 178.408 176.600 0.018 0.000 1.049 47 K CA 1.355 57.646 56.287 0.007 0.000 0.933 47 K CB -0.354 32.155 32.500 0.014 0.000 0.717 47 K HN 0.540 nan 8.250 nan 0.000 0.442 48 I N 1.059 121.606 120.570 -0.038 0.000 2.226 48 I HA -0.286 3.885 4.170 0.001 0.000 0.245 48 I C 2.138 178.323 176.117 0.113 0.000 1.100 48 I CA 0.904 62.180 61.300 -0.040 0.000 1.374 48 I CB -0.188 37.617 38.000 -0.324 0.000 1.057 48 I HN 0.106 nan 8.210 nan 0.000 0.413 49 I N 0.908 121.511 120.570 0.056 0.000 2.193 49 I HA -0.183 3.987 4.170 0.001 0.000 0.240 49 I C 2.906 179.207 176.117 0.306 0.000 1.084 49 I CA 1.559 62.938 61.300 0.131 0.000 1.365 49 I CB -1.670 36.387 38.000 0.095 0.000 1.064 49 I HN 0.140 nan 8.210 nan 0.000 0.410 50 A N 1.967 124.927 122.820 0.233 0.000 1.927 50 A HA -0.258 4.063 4.320 0.001 0.000 0.220 50 A C 2.187 179.912 177.584 0.234 0.000 1.185 50 A CA 2.402 54.568 52.037 0.215 0.000 0.639 50 A CB -0.821 18.197 19.000 0.031 0.000 0.820 50 A HN 0.639 nan 8.150 nan 0.000 0.451 51 K N -0.854 119.634 120.400 0.147 0.000 2.486 51 K HA -0.072 4.248 4.320 0.001 0.000 0.194 51 K C -0.323 176.228 176.600 -0.082 0.000 1.033 51 K CA 0.796 57.099 56.287 0.026 0.000 1.004 51 K CB -0.311 32.167 32.500 -0.037 0.000 0.798 51 K HN 0.554 nan 8.250 nan 0.000 0.495 52 H N 2.169 121.279 119.070 0.067 0.000 2.745 52 H HA 0.066 4.622 4.556 0.001 0.000 0.235 52 H C 0.861 176.193 175.328 0.007 0.000 1.815 52 H CA 0.242 56.288 56.048 -0.004 0.000 1.321 52 H CB 0.789 30.507 29.762 -0.073 0.000 1.716 52 H HN 0.313 nan 8.280 nan 0.000 0.546 53 T N -2.018 112.604 114.554 0.113 0.000 2.929 53 T HA -0.182 4.169 4.350 0.001 0.000 0.271 53 T C 2.287 177.038 174.700 0.085 0.000 1.085 53 T CA 0.820 63.043 62.100 0.205 0.000 1.125 53 T CB -0.030 68.913 68.868 0.124 0.000 0.874 53 T HN 0.503 nan 8.240 nan 0.000 0.494 54 A N 1.335 124.147 122.820 -0.014 0.000 2.125 54 A HA 0.229 4.550 4.320 0.001 0.000 0.219 54 A C 2.294 179.781 177.584 -0.162 0.000 1.156 54 A CA 0.795 52.796 52.037 -0.060 0.000 0.671 54 A CB -0.852 18.125 19.000 -0.040 0.000 0.794 54 A HN 0.594 nan 8.150 nan 0.000 0.459 55 L N -2.017 118.985 121.223 -0.370 0.000 2.362 55 L HA -0.072 4.268 4.340 0.001 0.000 0.219 55 L C 1.030 177.463 176.870 -0.728 0.000 1.134 55 L CA 0.768 55.218 54.840 -0.650 0.000 0.807 55 L CB -0.238 41.211 42.059 -1.017 0.000 0.927 55 L HN 0.471 nan 8.230 nan 0.000 0.447 56 F N -2.645 117.308 119.950 0.004 0.000 2.688 56 F HA 0.142 4.670 4.527 0.001 0.000 0.310 56 F C 2.087 177.859 175.800 -0.046 0.000 1.098 56 F CA -0.122 57.874 58.000 -0.006 0.000 1.228 56 F CB -0.672 38.323 39.000 -0.008 0.000 1.042 56 F HN -0.205 nan 8.300 nan 0.000 0.557 57 T N -1.065 113.481 114.554 -0.012 0.000 2.803 57 T HA -0.118 4.232 4.350 0.001 0.000 0.269 57 T C 0.525 175.028 174.700 -0.328 0.000 1.052 57 T CA 1.448 63.428 62.100 -0.199 0.000 1.136 57 T CB -0.327 68.335 68.868 -0.344 0.000 0.864 57 T HN 0.170 nan 8.240 nan 0.000 0.467 58 H N -0.798 118.300 119.070 0.047 0.000 2.538 58 H HA 0.570 5.126 4.556 0.001 0.000 0.353 58 H C 1.248 176.609 175.328 0.055 0.000 1.109 58 H CA -0.316 55.756 56.048 0.040 0.000 1.192 58 H CB 1.501 31.274 29.762 0.019 0.000 1.555 58 H HN 0.064 nan 8.280 nan 0.000 0.518 59 R N 2.253 122.859 120.500 0.176 0.000 2.066 59 R HA -0.011 4.329 4.340 0.001 0.000 0.224 59 R C 1.004 177.366 176.300 0.103 0.000 1.122 59 R CA 0.934 57.106 56.100 0.120 0.000 0.974 59 R CB -0.406 29.946 30.300 0.087 0.000 0.871 59 R HN 0.521 nan 8.270 nan 0.000 0.435 60 E N -0.985 119.270 120.200 0.092 0.000 2.404 60 E HA 0.458 4.808 4.350 0.001 0.000 0.261 60 E C 0.479 177.109 176.600 0.049 0.000 1.074 60 E CA 0.228 56.658 56.400 0.051 0.000 0.917 60 E CB 0.771 30.482 29.700 0.018 0.000 0.965 60 E HN 1.468 nan 8.360 nan 0.000 0.433 61 G N 0.385 109.207 108.800 0.037 0.000 2.712 61 G HA2 -0.116 3.844 3.960 0.001 0.000 0.686 61 G HA3 -0.116 3.844 3.960 0.001 0.000 0.686 61 G C -0.897 174.044 174.900 0.068 0.000 1.181 61 G CA -0.574 44.550 45.100 0.041 0.000 0.762 61 G HN 0.562 nan 8.290 nan 0.000 0.641 62 L N 1.156 122.433 121.223 0.090 0.000 2.346 62 L HA 0.793 5.134 4.340 0.001 0.000 0.274 62 L C 0.452 177.399 176.870 0.128 0.000 1.007 62 L CA -1.048 53.868 54.840 0.126 0.000 0.818 62 L CB 1.961 44.155 42.059 0.226 0.000 1.284 62 L HN 0.549 nan 8.230 nan 0.000 0.424 63 I N 2.317 122.936 120.570 0.082 0.000 2.582 63 I HA 0.450 4.621 4.170 0.001 0.000 0.292 63 I C -0.485 175.652 176.117 0.034 0.000 1.066 63 I CA -0.648 60.690 61.300 0.062 0.000 1.053 63 I CB 2.508 40.499 38.000 -0.014 0.000 1.241 63 I HN 0.567 nan 8.210 nan 0.000 0.421 64 R N 5.004 125.553 120.500 0.082 0.000 2.265 64 R HA 0.600 4.940 4.340 0.001 0.000 0.328 64 R C -1.597 174.755 176.300 0.086 0.000 0.969 64 R CA -0.238 55.889 56.100 0.046 0.000 0.832 64 R CB 1.034 31.380 30.300 0.078 0.000 1.139 64 R HN 0.709 nan 8.270 nan 0.000 0.457 65 C N 4.488 123.785 119.300 -0.004 0.000 2.298 65 C HA 0.504 4.964 4.460 0.001 0.000 0.323 65 C C -0.041 174.939 174.990 -0.016 0.000 1.284 65 C CA -0.704 58.289 59.018 -0.042 0.000 1.577 65 C CB 0.661 28.326 27.740 -0.124 0.000 2.249 65 C HN 0.821 nan 8.230 nan 0.000 0.497 66 R N 3.238 123.758 120.500 0.033 0.000 2.387 66 R HA 0.704 5.045 4.340 0.001 0.000 0.314 66 R C -1.330 174.976 176.300 0.009 0.000 0.958 66 R CA -0.421 55.722 56.100 0.070 0.000 0.846 66 R CB 0.651 31.026 30.300 0.124 0.000 1.147 66 R HN 0.791 nan 8.270 nan 0.000 0.447 67 I N 4.070 124.661 120.570 0.036 0.000 2.359 67 I HA 0.210 4.381 4.170 0.001 0.000 0.284 67 I C -0.808 175.404 176.117 0.159 0.000 1.018 67 I CA -0.706 60.600 61.300 0.010 0.000 1.173 67 I CB 1.785 39.714 38.000 -0.117 0.000 1.326 67 I HN 0.529 nan 8.210 nan 0.000 0.462 68 D N 6.082 126.508 120.400 0.044 0.000 2.256 68 D HA 0.459 5.099 4.640 0.001 0.000 0.250 68 D C -0.906 175.434 176.300 0.067 0.000 1.093 68 D CA 0.372 54.401 54.000 0.049 0.000 0.882 68 D CB 0.967 41.683 40.800 -0.141 0.000 1.185 68 D HN 0.386 nan 8.370 nan 0.000 0.437 69 Y N -0.228 120.176 120.300 0.174 0.000 2.615 69 Y HA 0.621 5.172 4.550 0.001 0.000 0.341 69 Y C -0.780 175.458 175.900 0.564 0.000 1.089 69 Y CA -1.301 57.007 58.100 0.346 0.000 1.049 69 Y CB 0.846 39.497 38.460 0.319 0.000 1.296 69 Y HN 0.393 nan 8.280 nan 0.000 0.470 70 N N -1.364 117.768 118.700 0.720 0.000 3.455 70 N HA 0.165 4.905 4.740 0.001 0.000 0.358 70 N C 0.643 176.484 175.510 0.550 0.000 1.580 70 N CA -0.203 53.204 53.050 0.595 0.000 0.692 70 N CB -0.207 38.532 38.487 0.420 0.000 1.978 70 N HN 0.904 nan 8.380 nan 0.000 0.651 71 H N -1.289 117.838 119.070 0.094 0.000 2.546 71 H HA 0.004 4.560 4.556 0.001 0.000 0.277 71 H C 0.032 175.441 175.328 0.134 0.000 1.004 71 H CA 1.728 57.613 56.048 -0.272 0.000 1.231 71 H CB -0.220 28.980 29.762 -0.937 0.000 1.382 71 H HN 0.950 nan 8.280 nan 0.000 0.580 72 H N -2.794 116.131 119.070 -0.242 0.000 3.650 72 H HA 0.371 4.928 4.556 0.001 0.000 0.260 72 H C -0.794 174.730 175.328 0.326 0.000 1.194 72 H CA -0.352 55.626 56.048 -0.118 0.000 1.135 72 H CB 0.710 30.198 29.762 -0.457 0.000 1.612 72 H HN 0.187 nan 8.280 nan 0.000 0.703 73 D N 0.120 120.502 120.400 -0.029 0.000 2.643 73 D HA 0.301 4.941 4.640 0.001 0.000 0.283 73 D C -1.466 174.970 176.300 0.228 0.000 1.242 73 D CA -0.615 53.416 54.000 0.053 0.000 0.863 73 D CB 2.252 42.874 40.800 -0.296 0.000 1.382 73 D HN 0.208 nan 8.370 nan 0.000 0.444 74 Y N -1.665 118.517 120.300 -0.197 0.000 2.638 74 Y HA 0.737 5.288 4.550 0.001 0.000 0.335 74 Y C -1.982 173.622 175.900 -0.494 0.000 1.155 74 Y CA -1.011 56.870 58.100 -0.365 0.000 1.046 74 Y CB 0.972 39.125 38.460 -0.512 0.000 1.303 74 Y HN 0.133 nan 8.280 nan 0.000 0.460 75 V N 3.003 122.638 119.914 -0.464 0.000 2.638 75 V HA 0.495 4.615 4.120 0.001 0.000 0.306 75 V C -1.212 174.800 176.094 -0.136 0.000 1.052 75 V CA -0.625 61.429 62.300 -0.410 0.000 0.885 75 V CB 1.714 33.212 31.823 -0.542 0.000 0.999 75 V HN 0.825 nan 8.190 nan 0.000 0.424 76 L N 4.705 125.876 121.223 -0.087 0.000 2.317 76 L HA 0.690 5.030 4.340 0.001 0.000 0.281 76 L C -0.422 176.330 176.870 -0.197 0.000 1.024 76 L CA 0.461 55.225 54.840 -0.126 0.000 0.810 76 L CB 1.626 43.578 42.059 -0.179 0.000 1.240 76 L HN 0.754 nan 8.230 nan 0.000 0.427 77 Q N 4.241 123.919 119.800 -0.203 0.000 2.305 77 Q HA 0.572 4.913 4.340 0.001 0.000 0.271 77 Q C -1.720 174.064 176.000 -0.359 0.000 1.046 77 Q CA -0.704 54.920 55.803 -0.298 0.000 0.798 77 Q CB 2.258 30.871 28.738 -0.208 0.000 1.286 77 Q HN 0.744 nan 8.270 nan 0.000 0.435 78 C N 2.371 121.340 119.300 -0.550 0.000 2.498 78 C HA 0.772 5.232 4.460 0.001 0.000 0.316 78 C C -0.941 173.697 174.990 -0.587 0.000 1.209 78 C CA -0.858 57.922 59.018 -0.397 0.000 1.518 78 C CB -0.028 27.546 27.740 -0.278 0.000 2.147 78 C HN 0.682 nan 8.230 nan 0.000 0.483 79 F N 2.245 122.167 119.950 -0.047 0.000 2.588 79 F HA 0.654 5.182 4.527 0.001 0.000 0.314 79 F C -2.107 173.701 175.800 0.014 0.000 1.069 79 F CA -2.531 55.459 58.000 -0.015 0.000 0.931 79 F CB 1.007 40.010 39.000 0.005 0.000 1.260 79 F HN 0.319 nan 8.300 nan 0.000 0.465 80 P HA 0.095 nan 4.420 nan 0.000 0.272 80 P C -1.557 175.872 177.300 0.214 0.000 1.230 80 P CA 0.002 63.192 63.100 0.151 0.000 0.788 80 P CB 1.010 32.757 31.700 0.078 0.000 0.949 81 Y N 0.022 120.346 120.300 0.039 0.000 2.457 81 Y HA 0.315 4.865 4.550 0.001 0.000 0.343 81 Y C -0.795 175.109 175.900 0.008 0.000 0.994 81 Y CA -0.621 57.493 58.100 0.023 0.000 1.031 81 Y CB 2.074 40.551 38.460 0.029 0.000 1.246 81 Y HN 0.259 nan 8.280 nan 0.000 0.449 82 Q N 3.157 122.532 119.800 -0.710 0.000 2.337 82 Q HA 0.221 4.562 4.340 0.001 0.000 0.266 82 Q C -0.849 174.697 176.000 -0.757 0.000 1.023 82 Q CA -0.946 54.560 55.803 -0.495 0.000 0.829 82 Q CB 2.254 30.805 28.738 -0.312 0.000 1.306 82 Q HN 0.702 nan 8.270 nan 0.000 0.449 83 Q N 1.696 121.324 119.800 -0.287 0.000 2.349 83 Q HA 0.062 4.402 4.340 0.001 0.000 0.287 83 Q C -0.818 175.078 176.000 -0.174 0.000 1.044 83 Q CA 0.799 56.549 55.803 -0.089 0.000 0.918 83 Q CB 0.488 29.238 28.738 0.021 0.000 1.242 83 Q HN 0.414 nan 8.270 nan 0.000 0.405 84 K N 0.361 120.716 120.400 -0.075 0.000 2.385 84 K HA 0.673 4.993 4.320 0.001 0.000 0.248 84 K C -1.007 175.464 176.600 -0.215 0.000 0.955 84 K CA -0.792 55.371 56.287 -0.206 0.000 0.816 84 K CB 2.330 34.676 32.500 -0.257 0.000 1.250 84 K HN 0.599 nan 8.250 nan 0.000 0.434 85 V N -0.123 119.565 119.914 -0.376 0.000 2.384 85 V HA 0.512 4.633 4.120 0.001 0.000 0.287 85 V C -1.498 174.323 176.094 -0.454 0.000 1.020 85 V CA -0.547 61.596 62.300 -0.261 0.000 0.850 85 V CB 0.255 31.984 31.823 -0.156 0.000 0.987 85 V HN 0.581 nan 8.190 nan 0.000 0.436 86 Y N 4.358 124.637 120.300 -0.035 0.000 2.345 86 Y HA 0.669 5.219 4.550 0.001 0.000 0.331 86 Y C 1.022 176.879 175.900 -0.072 0.000 0.959 86 Y CA -0.682 57.350 58.100 -0.113 0.000 1.204 86 Y CB 2.275 40.684 38.460 -0.087 0.000 1.135 86 Y HN 0.605 nan 8.280 nan 0.000 0.477 87 R N 0.110 120.584 120.500 -0.043 0.000 2.369 87 R HA 0.149 4.489 4.340 0.001 0.000 0.210 87 R C -0.077 176.259 176.300 0.060 0.000 0.881 87 R CA 0.475 56.617 56.100 0.070 0.000 1.031 87 R CB 0.865 31.191 30.300 0.043 0.000 1.184 87 R HN 0.659 nan 8.270 nan 0.000 0.581 88 T N -1.761 112.663 114.554 -0.217 0.000 2.876 88 T HA 0.643 4.993 4.350 0.001 0.000 0.289 88 T C -0.667 173.788 174.700 -0.408 0.000 1.014 88 T CA -0.616 61.428 62.100 -0.093 0.000 0.986 88 T CB 1.668 70.515 68.868 -0.034 0.000 1.021 88 T HN -0.126 nan 8.240 nan 0.000 0.458 89 F N 0.935 120.928 119.950 0.072 0.000 2.562 89 F HA 0.569 5.097 4.527 0.001 0.000 0.319 89 F C -0.022 175.818 175.800 0.068 0.000 1.154 89 F CA -1.113 56.924 58.000 0.063 0.000 0.931 89 F CB 2.367 41.402 39.000 0.058 0.000 1.198 89 F HN 0.479 nan 8.300 nan 0.000 0.444 90 K N 5.344 125.844 120.400 0.167 0.000 2.276 90 K HA 0.447 4.767 4.320 0.001 0.000 0.285 90 K C -2.793 173.857 176.600 0.083 0.000 1.062 90 K CA -2.200 54.157 56.287 0.117 0.000 0.918 90 K CB 0.701 33.241 32.500 0.066 0.000 1.055 90 K HN 0.094 nan 8.250 nan 0.000 0.477 91 P HA 0.073 nan 4.420 nan 0.000 0.271 91 P C -1.094 176.038 177.300 -0.281 0.000 1.226 91 P CA -0.372 62.656 63.100 -0.119 0.000 0.765 91 P CB 0.931 32.599 31.700 -0.053 0.000 0.835 92 V N 4.890 124.567 119.914 -0.396 0.000 2.540 92 V HA 0.378 4.499 4.120 0.001 0.000 0.302 92 V C -0.384 175.417 176.094 -0.488 0.000 1.035 92 V CA -0.464 61.660 62.300 -0.293 0.000 0.873 92 V CB 1.183 32.944 31.823 -0.104 0.000 0.992 92 V HN 0.310 nan 8.190 nan 0.000 0.428 93 F N 3.614 123.511 119.950 -0.089 0.000 2.391 93 F HA 0.579 5.107 4.527 0.001 0.000 0.359 93 F C 0.257 176.011 175.800 -0.077 0.000 1.122 93 F CA -0.334 57.597 58.000 -0.114 0.000 1.120 93 F CB 1.249 40.164 39.000 -0.141 0.000 1.142 93 F HN 0.497 nan 8.300 nan 0.000 0.483 94 C N 4.891 124.209 119.300 0.030 0.000 2.789 94 C HA 0.337 4.798 4.460 0.001 0.000 0.367 94 C C 0.426 175.398 174.990 -0.030 0.000 1.062 94 C CA -0.721 58.302 59.018 0.009 0.000 1.297 94 C CB -0.192 27.550 27.740 0.004 0.000 1.794 94 C HN 0.859 nan 8.230 nan 0.000 0.474 95 D N 1.467 121.801 120.400 -0.110 0.000 2.348 95 D HA 0.130 4.770 4.640 0.001 0.000 0.211 95 D C 0.227 176.335 176.300 -0.319 0.000 0.998 95 D CA 1.006 54.858 54.000 -0.246 0.000 0.873 95 D CB 0.119 40.671 40.800 -0.414 0.000 0.925 95 D HN 0.656 nan 8.370 nan 0.000 0.524 96 H N 0.155 119.250 119.070 0.042 0.000 2.716 96 H HA 0.440 4.996 4.556 0.001 0.000 0.260 96 H C -0.625 174.730 175.328 0.044 0.000 1.280 96 H CA -0.422 55.650 56.048 0.039 0.000 1.506 96 H CB 0.764 30.546 29.762 0.032 0.000 1.514 96 H HN 0.014 nan 8.280 nan 0.000 0.502 97 I N 1.985 122.654 120.570 0.165 0.000 2.649 97 I HA 0.189 4.360 4.170 0.001 0.000 0.289 97 I C -1.544 174.666 176.117 0.155 0.000 1.222 97 I CA -0.595 60.787 61.300 0.137 0.000 1.046 97 I CB 2.163 40.224 38.000 0.102 0.000 1.272 97 I HN 0.223 nan 8.210 nan 0.000 0.425 98 D N 6.464 126.969 120.400 0.175 0.000 2.440 98 D HA 0.244 4.884 4.640 0.001 0.000 0.239 98 D C -1.563 174.951 176.300 0.356 0.000 1.084 98 D CA 0.108 54.236 54.000 0.212 0.000 0.843 98 D CB 1.010 41.908 40.800 0.162 0.000 1.097 98 D HN 0.493 nan 8.370 nan 0.000 0.531 99 Y N 2.663 123.087 120.300 0.208 0.000 2.577 99 Y HA 0.159 4.710 4.550 0.001 0.000 0.307 99 Y C 1.197 177.176 175.900 0.132 0.000 0.940 99 Y CA -0.224 58.034 58.100 0.263 0.000 1.132 99 Y CB 0.322 38.883 38.460 0.168 0.000 1.184 99 Y HN 0.393 nan 8.280 nan 0.000 0.611 100 S N -0.693 115.055 115.700 0.080 0.000 2.561 100 S HA 0.195 4.666 4.470 0.001 0.000 0.225 100 S C 0.345 174.800 174.600 -0.242 0.000 0.977 100 S CA 0.325 58.505 58.200 -0.034 0.000 0.926 100 S CB 0.089 63.311 63.200 0.036 0.000 0.769 100 S HN 0.380 nan 8.310 nan 0.000 0.533 104 S N -1.206 114.797 115.700 0.506 0.000 2.461 104 S HA -0.041 4.429 4.470 0.001 0.000 0.228 104 S C 0.363 175.145 174.600 0.304 0.000 1.005 104 S CA 0.726 59.186 58.200 0.433 0.000 0.942 104 S CB -0.096 63.251 63.200 0.244 0.000 0.776 104 S HN 0.601 nan 8.310 nan 0.000 0.514 105 D N 1.856 122.446 120.400 0.316 0.000 2.352 105 D HA 0.220 4.860 4.640 0.001 0.000 0.245 105 D C 0.214 176.686 176.300 0.286 0.000 1.224 105 D CA -0.088 54.052 54.000 0.233 0.000 0.879 105 D CB 0.446 41.350 40.800 0.173 0.000 1.057 105 D HN 0.253 nan 8.370 nan 0.000 0.491 106 R N 2.513 123.135 120.500 0.204 0.000 2.629 106 R HA 0.130 4.470 4.340 0.001 0.000 0.386 106 R C 1.408 177.748 176.300 0.066 0.000 1.071 106 R CA -0.193 55.998 56.100 0.152 0.000 1.104 106 R CB 0.519 30.894 30.300 0.125 0.000 1.370 106 R HN 0.336 nan 8.270 nan 0.000 0.574 107 T N 1.541 116.141 114.554 0.076 0.000 2.624 107 T HA -0.215 4.135 4.350 0.001 0.000 0.268 107 T C 1.622 176.341 174.700 0.031 0.000 1.041 107 T CA 1.476 63.606 62.100 0.049 0.000 1.159 107 T CB -0.077 68.824 68.868 0.055 0.000 0.863 107 T HN 0.135 nan 8.240 nan 0.000 0.434 108 L N 0.909 122.154 121.223 0.036 0.000 1.994 108 L HA 0.028 4.369 4.340 0.001 0.000 0.208 108 L C 2.306 179.171 176.870 -0.007 0.000 1.071 108 L CA 1.558 56.411 54.840 0.023 0.000 0.745 108 L CB -0.934 41.148 42.059 0.039 0.000 0.892 108 L HN 0.266 nan 8.230 nan 0.000 0.431 109 L N -0.146 121.050 121.223 -0.045 0.000 2.051 109 L HA -0.298 4.042 4.340 0.001 0.000 0.214 109 L C 2.303 179.140 176.870 -0.054 0.000 1.076 109 L CA 1.509 56.293 54.840 -0.094 0.000 0.758 109 L CB -0.822 41.111 42.059 -0.210 0.000 0.890 109 L HN 0.431 nan 8.230 nan 0.000 0.433 110 N N -0.332 118.351 118.700 -0.030 0.000 2.216 110 N HA -0.123 4.617 4.740 0.001 0.000 0.183 110 N C 1.588 177.093 175.510 -0.008 0.000 1.017 110 N CA 0.912 53.952 53.050 -0.017 0.000 0.861 110 N CB -0.427 38.056 38.487 -0.006 0.000 0.986 110 N HN 0.341 nan 8.380 nan 0.000 0.428 111 N N 1.023 119.722 118.700 -0.001 0.000 2.244 111 N HA -0.015 4.725 4.740 0.001 0.000 0.183 111 N C 1.845 177.357 175.510 0.004 0.000 1.016 111 N CA 0.388 53.441 53.050 0.006 0.000 0.866 111 N CB -0.198 38.297 38.487 0.014 0.000 0.980 111 N HN 0.283 nan 8.380 nan 0.000 0.430 112 L N 0.136 121.357 121.223 -0.004 0.000 2.056 112 L HA -0.102 4.239 4.340 0.001 0.000 0.207 112 L C 2.185 179.050 176.870 -0.007 0.000 1.078 112 L CA 0.525 55.361 54.840 -0.007 0.000 0.749 112 L CB -0.409 41.638 42.059 -0.019 0.000 0.901 112 L HN 0.112 nan 8.230 nan 0.000 0.433 113 L N 0.299 121.515 121.223 -0.013 0.000 2.127 113 L HA -0.209 4.131 4.340 0.001 0.000 0.211 113 L C 2.353 179.222 176.870 -0.001 0.000 1.089 113 L CA 1.734 56.569 54.840 -0.009 0.000 0.757 113 L CB -0.547 41.504 42.059 -0.013 0.000 0.899 113 L HN 0.106 nan 8.230 nan 0.000 0.434 114 K N -0.868 119.532 120.400 0.001 0.000 2.360 114 K HA -0.154 4.167 4.320 0.001 0.000 0.201 114 K C 1.621 178.226 176.600 0.009 0.000 1.046 114 K CA 1.004 57.294 56.287 0.004 0.000 0.945 114 K CB -0.101 32.403 32.500 0.006 0.000 0.750 114 K HN 0.548 nan 8.250 nan 0.000 0.464 115 Q N 0.584 120.391 119.800 0.011 0.000 2.365 115 Q HA -0.036 4.304 4.340 0.001 0.000 0.203 115 Q C 1.408 177.420 176.000 0.020 0.000 0.929 115 Q CA 0.229 56.043 55.803 0.019 0.000 0.948 115 Q CB 0.287 29.039 28.738 0.023 0.000 1.043 115 Q HN 0.308 nan 8.270 nan 0.000 0.505 116 K N 0.448 120.856 120.400 0.013 0.000 2.288 116 K HA -0.115 4.205 4.320 0.001 0.000 0.201 116 K C 0.172 176.779 176.600 0.013 0.000 1.048 116 K CA 0.988 57.282 56.287 0.012 0.000 0.956 116 K CB 0.075 32.574 32.500 -0.001 0.000 0.746 116 K HN 0.093 nan 8.250 nan 0.000 0.461 117 E N 0.275 120.482 120.200 0.012 0.000 3.296 117 E HA -0.293 4.057 4.350 0.001 0.000 0.422 117 E C 1.017 177.618 176.600 0.002 0.000 1.557 117 E CA 1.857 58.264 56.400 0.011 0.000 1.302 117 E CB -1.183 28.530 29.700 0.021 0.000 1.497 117 E HN 0.284 nan 8.360 nan 0.000 0.467 118 E N 0.462 120.664 120.200 0.004 0.000 2.447 118 E HA 0.126 4.476 4.350 0.001 0.000 0.195 118 E C 0.752 177.342 176.600 -0.017 0.000 1.028 118 E CA 0.282 56.679 56.400 -0.005 0.000 0.876 118 E CB -0.066 29.635 29.700 0.001 0.000 0.885 118 E HN 0.254 nan 8.360 nan 0.000 0.500 119 C N 1.653 120.944 119.300 -0.016 0.000 2.705 119 C HA 0.063 4.524 4.460 0.001 0.000 0.382 119 C C 1.760 176.700 174.990 -0.082 0.000 1.322 119 C CA -0.599 58.391 59.018 -0.047 0.000 2.290 119 C CB 0.340 28.060 27.740 -0.032 0.000 2.650 119 C HN 0.337 nan 8.230 nan 0.000 0.695 120 D N 0.020 120.326 120.400 -0.156 0.000 2.317 120 D HA 0.090 4.731 4.640 0.001 0.000 0.211 120 D C 0.719 176.965 176.300 -0.090 0.000 0.966 120 D CA 1.245 55.161 54.000 -0.141 0.000 0.876 120 D CB 0.219 40.900 40.800 -0.199 0.000 0.927 120 D HN 0.691 nan 8.370 nan 0.000 0.519 121 E N -0.871 119.221 120.200 -0.180 0.000 2.299 121 E HA 0.303 4.654 4.350 0.001 0.000 0.260 121 E C -1.598 174.996 176.600 -0.010 0.000 1.288 121 E CA -0.731 55.613 56.400 -0.094 0.000 0.904 121 E CB 0.372 29.999 29.700 -0.121 0.000 1.562 121 E HN -0.058 nan 8.360 nan 0.000 0.462 125 I N 5.546 125.951 120.570 -0.275 0.000 2.297 125 I HA 0.403 4.574 4.170 0.001 0.000 0.291 125 I C 0.207 176.256 176.117 -0.114 0.000 1.033 125 I CA -0.175 60.975 61.300 -0.250 0.000 1.253 125 I CB 1.004 38.642 38.000 -0.602 0.000 1.396 125 I HN 0.580 nan 8.210 nan 0.000 0.476 126 R N 6.300 126.773 120.500 -0.045 0.000 2.409 126 R HA 0.329 4.669 4.340 0.001 0.000 0.313 126 R C -0.346 175.957 176.300 0.005 0.000 0.953 126 R CA -0.284 55.806 56.100 -0.016 0.000 0.849 126 R CB 0.742 31.037 30.300 -0.009 0.000 1.171 126 R HN 0.629 nan 8.270 nan 0.000 0.458 127 Q N 2.635 122.443 119.800 0.013 0.000 2.451 127 Q HA -0.236 4.105 4.340 0.001 0.000 0.305 127 Q C 0.577 176.629 176.000 0.086 0.000 1.345 127 Q CA 1.031 56.855 55.803 0.035 0.000 0.854 127 Q CB -1.226 27.527 28.738 0.025 0.000 1.162 127 Q HN 1.235 nan 8.270 nan 0.000 0.440 128 G N -0.891 107.983 108.800 0.123 0.000 2.205 128 G HA2 -0.328 3.632 3.960 0.001 0.000 0.261 128 G HA3 -0.328 3.632 3.960 0.001 0.000 0.261 128 G C -0.020 175.011 174.900 0.219 0.000 0.980 128 G CA 0.587 45.826 45.100 0.232 0.000 0.632 128 G HN 0.295 nan 8.290 nan 0.000 0.533 129 K N 0.306 120.737 120.400 0.052 0.000 2.207 129 K HA 0.635 4.955 4.320 0.001 0.000 0.255 129 K C -0.016 176.568 176.600 -0.026 0.000 0.941 129 K CA -0.945 55.300 56.287 -0.070 0.000 0.825 129 K CB 2.949 35.327 32.500 -0.204 0.000 1.119 129 K HN 0.015 nan 8.250 nan 0.000 0.430 130 V N 2.894 122.787 119.914 -0.035 0.000 2.508 130 V HA -0.002 4.118 4.120 0.001 0.000 0.281 130 V C 1.142 177.221 176.094 -0.025 0.000 1.041 130 V CA 0.245 62.535 62.300 -0.017 0.000 1.016 130 V CB 0.519 32.294 31.823 -0.079 0.000 0.984 130 V HN 1.082 nan 8.190 nan 0.000 0.478 131 T N 1.704 116.256 114.554 -0.004 0.000 2.312 131 T HA 0.357 4.708 4.350 0.001 0.000 0.175 131 T C -0.214 174.493 174.700 0.012 0.000 0.727 131 T CA -0.320 61.780 62.100 -0.001 0.000 1.333 131 T CB 0.399 69.264 68.868 -0.004 0.000 2.928 131 T HN 0.482 nan 8.240 nan 0.000 0.403 132 D N 0.435 120.834 120.400 -0.001 0.000 2.414 132 D HA 0.594 5.234 4.640 0.001 0.000 0.241 132 D C 0.206 176.492 176.300 -0.025 0.000 1.008 132 D CA -0.581 53.409 54.000 -0.018 0.000 1.001 132 D CB 1.392 42.186 40.800 -0.011 0.000 1.277 132 D HN 0.927 nan 8.370 nan 0.000 0.538 133 C N -0.964 118.314 119.300 -0.037 0.000 2.478 133 C HA 0.562 5.022 4.460 0.001 0.000 0.379 133 C C 2.167 177.127 174.990 -0.049 0.000 1.470 133 C CA 0.064 59.078 59.018 -0.005 0.000 2.066 133 C CB 0.296 28.073 27.740 0.062 0.000 2.001 133 C HN 0.654 nan 8.230 nan 0.000 0.550 134 S N 0.522 116.189 115.700 -0.055 0.000 2.428 134 S HA -0.116 4.355 4.470 0.001 0.000 0.230 134 S C 1.228 175.763 174.600 -0.109 0.000 1.014 134 S CA 1.478 59.622 58.200 -0.093 0.000 0.957 134 S CB -0.721 62.437 63.200 -0.071 0.000 0.784 134 S HN 1.051 nan 8.310 nan 0.000 0.499 135 I N -2.799 117.712 120.570 -0.098 0.000 4.154 135 I HA 0.629 4.800 4.170 0.001 0.000 0.334 135 I C 0.679 176.748 176.117 -0.080 0.000 1.371 135 I CA -0.362 60.891 61.300 -0.079 0.000 1.110 135 I CB 0.474 38.422 38.000 -0.086 0.000 1.085 135 I HN 0.339 nan 8.210 nan 0.000 0.398 136 G N 0.678 109.421 108.800 -0.094 0.000 2.548 136 G HA2 0.348 4.308 3.960 0.001 0.000 0.301 136 G HA3 0.348 4.308 3.960 0.001 0.000 0.301 136 G C -1.815 173.032 174.900 -0.090 0.000 1.349 136 G CA -0.897 44.147 45.100 -0.093 0.000 0.792 136 G HN 0.222 nan 8.290 nan 0.000 0.481 137 N N -1.425 117.213 118.700 -0.102 0.000 2.413 137 N HA 0.695 5.436 4.740 0.001 0.000 0.266 137 N C -0.542 174.863 175.510 -0.175 0.000 1.238 137 N CA -0.432 52.555 53.050 -0.106 0.000 0.972 137 N CB 1.160 39.591 38.487 -0.093 0.000 1.210 137 N HN 0.323 nan 8.380 nan 0.000 0.547 138 L N 0.829 121.939 121.223 -0.189 0.000 2.354 138 L HA 0.641 4.981 4.340 0.001 0.000 0.269 138 L C -0.721 175.909 176.870 -0.399 0.000 1.005 138 L CA -0.903 53.703 54.840 -0.390 0.000 0.819 138 L CB 1.572 43.361 42.059 -0.450 0.000 1.311 138 L HN 0.515 nan 8.230 nan 0.000 0.423 139 I N -1.537 118.645 120.570 -0.647 0.000 2.730 139 I HA 0.658 4.828 4.170 0.001 0.000 0.298 139 I C -1.608 174.188 176.117 -0.535 0.000 1.089 139 I CA -0.556 60.520 61.300 -0.373 0.000 1.041 139 I CB 2.362 40.215 38.000 -0.244 0.000 1.235 139 I HN 0.281 nan 8.210 nan 0.000 0.423 140 F N 2.946 122.984 119.950 0.147 0.000 2.547 140 F HA 0.576 5.103 4.527 0.001 0.000 0.316 140 F C 0.074 175.907 175.800 0.055 0.000 1.121 140 F CA -0.598 57.404 58.000 0.003 0.000 0.911 140 F CB 2.003 40.633 39.000 -0.618 0.000 1.179 140 F HN 0.496 nan 8.300 nan 0.000 0.443 141 R N 2.506 123.018 120.500 0.019 0.000 2.308 141 R HA 0.436 4.776 4.340 0.001 0.000 0.305 141 R C -1.023 175.262 176.300 -0.026 0.000 1.053 141 R CA -0.304 55.526 56.100 -0.450 0.000 0.957 141 R CB 1.049 30.775 30.300 -0.957 0.000 1.022 141 R HN 0.832 nan 8.270 nan 0.000 0.461 142 Q N 4.016 123.781 119.800 -0.059 0.000 2.263 142 Q HA 0.202 4.543 4.340 0.001 0.000 0.266 142 Q C -0.769 175.180 176.000 -0.085 0.000 1.002 142 Q CA -0.629 55.170 55.803 -0.006 0.000 0.790 142 Q CB 1.109 29.901 28.738 0.090 0.000 1.272 142 Q HN 0.880 nan 8.270 nan 0.000 0.435 143 N N 2.493 121.137 118.700 -0.094 0.000 1.504 143 N HA -0.309 4.432 4.740 0.001 0.000 0.155 143 N C -0.486 174.948 175.510 -0.126 0.000 0.736 143 N CA 2.182 55.179 53.050 -0.088 0.000 1.095 143 N CB -0.918 37.533 38.487 -0.061 0.000 1.315 143 N HN 0.773 nan 8.380 nan 0.000 0.467 144 N N 0.629 119.263 118.700 -0.110 0.000 2.282 144 N HA 0.263 5.003 4.740 0.001 0.000 0.240 144 N C -0.925 174.493 175.510 -0.153 0.000 1.182 144 N CA -0.031 52.940 53.050 -0.132 0.000 0.874 144 N CB 0.672 39.120 38.487 -0.063 0.000 1.126 144 N HN 0.300 nan 8.380 nan 0.000 0.516 145 Q N -0.721 118.977 119.800 -0.171 0.000 2.297 145 Q HA 0.413 4.754 4.340 0.001 0.000 0.268 145 Q C -1.276 174.606 176.000 -0.197 0.000 1.045 145 Q CA -0.728 55.018 55.803 -0.095 0.000 0.861 145 Q CB 1.864 30.607 28.738 0.008 0.000 1.344 145 Q HN 0.228 nan 8.270 nan 0.000 0.452 146 W N 1.695 123.024 121.300 0.048 0.000 2.417 146 W HA 0.477 5.137 4.660 0.000 0.000 0.315 146 W C -0.987 175.556 176.519 0.040 0.000 1.045 146 W CA -0.462 56.905 57.345 0.037 0.000 1.221 146 W CB 0.881 30.337 29.460 -0.006 0.000 1.309 146 W HN 0.345 nan 8.180 nan 0.000 0.453 147 I N 2.870 123.615 120.570 0.291 0.000 2.412 147 I HA 0.444 4.614 4.170 0.001 0.000 0.296 147 I C 0.389 176.614 176.117 0.180 0.000 0.987 147 I CA -0.622 60.792 61.300 0.189 0.000 1.180 147 I CB 1.799 39.901 38.000 0.169 0.000 1.340 147 I HN 0.198 nan 8.210 nan 0.000 0.455 148 T N 6.359 120.983 114.554 0.117 0.000 2.908 148 T HA 0.601 4.951 4.350 0.001 0.000 0.290 148 T C -2.756 171.977 174.700 0.055 0.000 1.034 148 T CA -2.159 60.000 62.100 0.098 0.000 1.010 148 T CB 1.672 70.557 68.868 0.028 0.000 1.068 148 T HN 0.155 nan 8.240 nan 0.000 0.481 149 P HA 0.123 nan 4.420 nan 0.000 0.267 149 P C 0.253 177.542 177.300 -0.017 0.000 1.209 149 P CA -0.022 63.070 63.100 -0.013 0.000 0.763 149 P CB 0.426 32.120 31.700 -0.010 0.000 0.816 150 D N 2.283 122.665 120.400 -0.030 0.000 2.310 150 D HA -0.128 4.513 4.640 0.001 0.000 0.212 150 D C 0.222 176.507 176.300 -0.026 0.000 0.965 150 D CA 1.363 55.351 54.000 -0.021 0.000 0.879 150 D CB -0.182 40.609 40.800 -0.015 0.000 0.921 150 D HN 0.078 nan 8.370 nan 0.000 0.510 151 K N 1.727 122.102 120.400 -0.041 0.000 2.602 151 K HA 0.347 4.667 4.320 0.001 0.000 0.201 151 K C -2.441 174.147 176.600 -0.021 0.000 1.070 151 K CA -2.243 54.025 56.287 -0.032 0.000 1.026 151 K CB 1.346 33.818 32.500 -0.046 0.000 1.534 151 K HN 0.156 nan 8.250 nan 0.000 0.560 152 P HA 0.144 nan 4.420 nan 0.000 0.277 152 P C 0.707 178.021 177.300 0.023 0.000 1.271 152 P CA -0.493 62.608 63.100 0.003 0.000 0.795 152 P CB 1.178 32.877 31.700 -0.001 0.000 1.101 153 L N -1.055 120.196 121.223 0.046 0.000 2.023 153 L HA -0.006 4.334 4.340 0.001 0.000 0.205 153 L C 1.305 178.231 176.870 0.093 0.000 1.073 153 L CA 1.244 56.140 54.840 0.093 0.000 0.745 153 L CB -0.506 41.638 42.059 0.142 0.000 0.900 153 L HN 0.266 nan 8.230 nan 0.000 0.435 154 L N -0.118 121.158 121.223 0.089 0.000 2.346 154 L HA 0.290 4.630 4.340 0.001 0.000 0.276 154 L C -0.289 176.579 176.870 -0.003 0.000 1.006 154 L CA -0.265 54.599 54.840 0.039 0.000 0.817 154 L CB 1.534 43.643 42.059 0.083 0.000 1.272 154 L HN 0.008 nan 8.230 nan 0.000 0.421 155 E N 3.829 124.011 120.200 -0.029 0.000 1.944 155 E HA 0.291 4.642 4.350 0.001 0.000 0.272 155 E C 0.186 176.753 176.600 -0.055 0.000 1.195 155 E CA -0.197 56.182 56.400 -0.035 0.000 0.926 155 E CB 0.385 30.068 29.700 -0.029 0.000 1.051 155 E HN 0.851 nan 8.360 nan 0.000 0.404 156 G N 1.667 110.429 108.800 -0.064 0.000 2.554 156 G HA2 -0.046 3.914 3.960 0.001 0.000 0.238 156 G HA3 -0.046 3.914 3.960 0.001 0.000 0.238 156 G C 1.221 176.042 174.900 -0.131 0.000 1.259 156 G CA -0.149 44.896 45.100 -0.092 0.000 0.843 156 G HN 0.522 nan 8.290 nan 0.000 0.582 157 T N -1.093 113.350 114.554 -0.185 0.000 2.857 157 T HA -0.165 4.186 4.350 0.001 0.000 0.266 157 T C 2.070 176.571 174.700 -0.331 0.000 1.048 157 T CA 1.562 63.493 62.100 -0.282 0.000 1.139 157 T CB -0.202 68.324 68.868 -0.568 0.000 0.874 157 T HN 0.442 nan 8.240 nan 0.000 0.455 158 Q N 1.659 121.308 119.800 -0.252 0.000 2.079 158 Q HA 0.027 4.367 4.340 0.001 0.000 0.200 158 Q C 2.481 178.335 176.000 -0.243 0.000 0.974 158 Q CA 1.530 57.187 55.803 -0.244 0.000 0.840 158 Q CB -0.418 28.218 28.738 -0.170 0.000 0.898 158 Q HN 0.634 nan 8.270 nan 0.000 0.430 159 R N -0.481 119.905 120.500 -0.189 0.000 2.083 159 R HA -0.172 4.168 4.340 0.001 0.000 0.237 159 R C 2.014 178.219 176.300 -0.159 0.000 1.137 159 R CA 1.589 57.598 56.100 -0.151 0.000 0.951 159 R CB -0.552 29.682 30.300 -0.110 0.000 0.851 159 R HN 0.330 nan 8.270 nan 0.000 0.434 160 A N 1.142 123.854 122.820 -0.181 0.000 1.908 160 A HA -0.223 4.097 4.320 0.001 0.000 0.218 160 A C 2.083 179.502 177.584 -0.274 0.000 1.181 160 A CA 1.904 53.856 52.037 -0.141 0.000 0.627 160 A CB -0.437 18.548 19.000 -0.024 0.000 0.818 160 A HN 0.379 nan 8.150 nan 0.000 0.445 161 K N -0.067 119.969 120.400 -0.607 0.000 2.103 161 K HA 0.086 4.407 4.320 0.001 0.000 0.204 161 K C 1.699 178.138 176.600 -0.268 0.000 1.052 161 K CA 1.181 57.059 56.287 -0.681 0.000 0.945 161 K CB -0.459 31.558 32.500 -0.805 0.000 0.722 161 K HN 0.439 nan 8.250 nan 0.000 0.443 162 L N 0.258 121.351 121.223 -0.217 0.000 2.109 162 L HA -0.086 4.255 4.340 0.001 0.000 0.207 162 L C 2.278 179.107 176.870 -0.068 0.000 1.086 162 L CA 0.854 55.618 54.840 -0.126 0.000 0.760 162 L CB -0.336 41.644 42.059 -0.132 0.000 0.910 162 L HN 0.173 nan 8.230 nan 0.000 0.437 163 L N -0.467 120.717 121.223 -0.064 0.000 2.056 163 L HA -0.196 4.145 4.340 0.001 0.000 0.207 163 L C 2.791 179.663 176.870 0.003 0.000 1.078 163 L CA 1.092 55.921 54.840 -0.018 0.000 0.749 163 L CB -0.510 41.541 42.059 -0.012 0.000 0.901 163 L HN 0.302 nan 8.230 nan 0.000 0.433 164 E N 0.506 120.711 120.200 0.008 0.000 2.110 164 E HA -0.248 4.102 4.350 0.001 0.000 0.193 164 E C 1.847 178.469 176.600 0.037 0.000 0.988 164 E CA 1.404 57.836 56.400 0.053 0.000 0.804 164 E CB 0.054 29.839 29.700 0.142 0.000 0.745 164 E HN 0.572 nan 8.360 nan 0.000 0.458 165 Q N -0.104 119.703 119.800 0.012 0.000 2.444 165 Q HA 0.024 4.364 4.340 0.001 0.000 0.206 165 Q C -0.055 175.956 176.000 0.017 0.000 0.948 165 Q CA 0.024 55.835 55.803 0.014 0.000 0.946 165 Q CB 0.359 29.095 28.738 -0.004 0.000 1.027 165 Q HN 0.058 nan 8.270 nan 0.000 0.513 166 K N -0.599 119.812 120.400 0.019 0.000 3.209 166 K HA -0.238 4.082 4.320 0.001 0.000 0.289 166 K C 0.301 176.924 176.600 0.039 0.000 1.191 166 K CA 0.987 57.292 56.287 0.030 0.000 0.851 166 K CB -1.500 31.019 32.500 0.032 0.000 1.242 166 K HN 0.360 nan 8.250 nan 0.000 0.480 167 K N 0.245 120.662 120.400 0.029 0.000 2.365 167 K HA 0.106 4.426 4.320 0.001 0.000 0.197 167 K C 1.459 178.111 176.600 0.087 0.000 1.042 167 K CA 1.057 57.373 56.287 0.048 0.000 0.987 167 K CB 0.043 32.550 32.500 0.012 0.000 0.779 167 K HN 0.536 nan 8.250 nan 0.000 0.484 168 I N -2.866 117.740 120.570 0.061 0.000 3.239 168 I HA 0.497 4.667 4.170 0.001 0.000 0.314 168 I C -1.059 175.104 176.117 0.077 0.000 1.126 168 I CA -1.314 60.046 61.300 0.099 0.000 0.973 168 I CB 1.977 40.010 38.000 0.056 0.000 1.252 168 I HN -0.254 nan 8.210 nan 0.000 0.463 169 I N 1.997 122.623 120.570 0.093 0.000 2.582 169 I HA 0.584 4.754 4.170 0.001 0.000 0.292 169 I C -0.206 175.950 176.117 0.066 0.000 1.066 169 I CA -0.764 60.580 61.300 0.074 0.000 1.053 169 I CB 2.140 40.191 38.000 0.084 0.000 1.241 169 I HN 0.826 nan 8.210 nan 0.000 0.421 170 A N 7.288 130.135 122.820 0.046 0.000 2.301 170 A HA 0.857 5.177 4.320 0.001 0.000 0.298 170 A C -0.362 177.243 177.584 0.036 0.000 1.185 170 A CA -0.356 51.702 52.037 0.034 0.000 0.830 170 A CB 0.604 19.616 19.000 0.019 0.000 1.112 170 A HN 0.759 nan 8.150 nan 0.000 0.508 171 R N 1.141 121.658 120.500 0.028 0.000 2.663 171 R HA 0.231 4.571 4.340 0.001 0.000 0.267 171 R C -1.156 175.138 176.300 -0.010 0.000 1.038 171 R CA -0.776 55.340 56.100 0.028 0.000 0.886 171 R CB 1.924 32.263 30.300 0.065 0.000 1.249 171 R HN 0.928 nan 8.270 nan 0.000 0.463 172 E N 2.682 122.871 120.200 -0.018 0.000 2.366 172 E HA 0.143 4.493 4.350 0.001 0.000 0.266 172 E C -0.750 175.784 176.600 -0.109 0.000 1.015 172 E CA 0.131 56.469 56.400 -0.103 0.000 0.906 172 E CB 0.505 30.146 29.700 -0.098 0.000 0.979 172 E HN 0.328 nan 8.360 nan 0.000 0.443 173 I N 6.087 126.530 120.570 -0.211 0.000 2.448 173 I HA 0.225 4.396 4.170 0.001 0.000 0.281 173 I C -0.693 175.306 176.117 -0.197 0.000 1.027 173 I CA -0.692 60.517 61.300 -0.152 0.000 1.111 173 I CB 0.613 38.455 38.000 -0.263 0.000 1.236 173 I HN 0.463 nan 8.210 nan 0.000 0.452 174 F N 4.248 124.206 119.950 0.012 0.000 2.380 174 F HA 0.148 4.675 4.527 0.001 0.000 0.325 174 F C 1.205 177.054 175.800 0.083 0.000 1.136 174 F CA -0.162 57.875 58.000 0.062 0.000 1.171 174 F CB 0.424 39.462 39.000 0.063 0.000 1.230 174 F HN 0.397 nan 8.300 nan 0.000 0.554 175 F N 1.321 121.388 119.950 0.195 0.000 2.202 175 F HA -0.184 4.344 4.527 0.001 0.000 0.301 175 F C 2.110 177.986 175.800 0.127 0.000 1.082 175 F CA 1.633 59.709 58.000 0.126 0.000 1.313 175 F CB -0.214 38.895 39.000 0.183 0.000 1.024 175 F HN 0.457 nan 8.300 nan 0.000 0.495 176 E N -0.162 120.081 120.200 0.072 0.000 2.338 176 E HA -0.179 4.172 4.350 0.001 0.000 0.197 176 E C 1.473 178.017 176.600 -0.092 0.000 1.007 176 E CA 1.065 57.420 56.400 -0.075 0.000 0.849 176 E CB -0.411 29.297 29.700 0.012 0.000 0.774 176 E HN 0.536 nan 8.360 nan 0.000 0.506 177 D N 0.483 120.881 120.400 -0.004 0.000 2.347 177 D HA -0.010 4.631 4.640 0.001 0.000 0.215 177 D C 1.958 178.265 176.300 0.011 0.000 0.976 177 D CA 0.125 54.139 54.000 0.024 0.000 0.884 177 D CB 0.034 40.926 40.800 0.152 0.000 0.915 177 D HN 0.195 nan 8.370 nan 0.000 0.526 178 L N 0.763 121.933 121.223 -0.089 0.000 2.187 178 L HA -0.175 4.166 4.340 0.001 0.000 0.213 178 L C 2.488 179.365 176.870 0.013 0.000 1.100 178 L CA 0.751 55.575 54.840 -0.026 0.000 0.765 178 L CB -0.386 41.584 42.059 -0.148 0.000 0.904 178 L HN -0.008 nan 8.230 nan 0.000 0.437 179 A N -0.307 122.464 122.820 -0.081 0.000 1.917 179 A HA -0.293 4.027 4.320 0.001 0.000 0.219 179 A C 2.199 179.720 177.584 -0.106 0.000 1.182 179 A CA 1.782 53.770 52.037 -0.081 0.000 0.633 179 A CB -0.466 18.476 19.000 -0.097 0.000 0.819 179 A HN 0.507 nan 8.150 nan 0.000 0.448 180 Q N -1.993 117.680 119.800 -0.212 0.000 2.369 180 Q HA -0.047 4.293 4.340 0.001 0.000 0.206 180 Q C -0.452 175.218 176.000 -0.550 0.000 0.963 180 Q CA 0.478 56.022 55.803 -0.431 0.000 0.894 180 Q CB -0.017 28.291 28.738 -0.716 0.000 0.965 180 Q HN 0.786 nan 8.270 nan 0.000 0.475 181 Y N -0.562 119.720 120.300 -0.030 0.000 2.453 181 Y HA 0.156 4.706 4.550 0.001 0.000 0.326 181 Y C 0.918 176.834 175.900 0.026 0.000 1.186 181 Y CA -0.676 57.432 58.100 0.013 0.000 1.200 181 Y CB 1.068 39.578 38.460 0.085 0.000 1.247 181 Y HN -0.113 nan 8.280 nan 0.000 0.482 182 E N 0.376 120.681 120.200 0.175 0.000 2.473 182 E HA 0.110 4.460 4.350 0.001 0.000 0.204 182 E C -0.375 176.285 176.600 0.100 0.000 0.994 182 E CA 0.140 56.589 56.400 0.081 0.000 0.945 182 E CB 1.166 30.867 29.700 0.002 0.000 0.990 182 E HN 0.594 nan 8.360 nan 0.000 0.493 183 E N 0.614 120.907 120.200 0.154 0.000 2.401 183 E HA 0.264 4.614 4.350 0.001 0.000 0.283 183 E C -1.759 174.966 176.600 0.208 0.000 1.053 183 E CA -0.351 56.150 56.400 0.169 0.000 0.842 183 E CB 1.336 31.114 29.700 0.132 0.000 1.222 183 E HN -0.052 nan 8.360 nan 0.000 0.429 184 I N 2.871 123.531 120.570 0.150 0.000 2.509 184 I HA 0.620 4.791 4.170 0.001 0.000 0.293 184 I C -0.122 175.920 176.117 -0.125 0.000 1.020 184 I CA -0.811 60.393 61.300 -0.161 0.000 1.088 184 I CB 1.990 39.808 38.000 -0.302 0.000 1.267 184 I HN 0.380 nan 8.210 nan 0.000 0.430 185 R N 3.749 124.020 120.500 -0.381 0.000 2.799 185 R HA 0.619 4.959 4.340 0.001 0.000 0.270 185 R C -1.563 174.519 176.300 -0.364 0.000 1.010 185 R CA -1.030 54.944 56.100 -0.209 0.000 0.916 185 R CB 2.748 32.912 30.300 -0.227 0.000 1.228 185 R HN 0.465 nan 8.270 nan 0.000 0.469 186 L N 0.885 122.055 121.223 -0.087 0.000 2.343 186 L HA 0.726 5.066 4.340 0.001 0.000 0.275 186 L C -0.333 176.426 176.870 -0.185 0.000 1.056 186 L CA -0.279 54.467 54.840 -0.157 0.000 0.804 186 L CB 0.904 42.916 42.059 -0.079 0.000 1.203 186 L HN 0.605 nan 8.230 nan 0.000 0.440 187 I N 1.121 121.569 120.570 -0.204 0.000 2.608 187 I HA 0.883 5.053 4.170 0.001 0.000 0.295 187 I C -1.054 174.976 176.117 -0.144 0.000 1.049 187 I CA -0.526 60.667 61.300 -0.180 0.000 1.063 187 I CB 2.071 39.944 38.000 -0.212 0.000 1.248 187 I HN 0.962 nan 8.210 nan 0.000 0.424 188 N N 3.823 122.452 118.700 -0.119 0.000 3.378 188 N HA 0.598 5.338 4.740 0.001 0.000 0.294 188 N C -0.668 174.793 175.510 -0.082 0.000 1.544 188 N CA -0.446 52.545 53.050 -0.097 0.000 0.872 188 N CB 0.679 39.117 38.487 -0.083 0.000 1.670 188 N HN 0.906 nan 8.380 nan 0.000 0.551 192 G N 0.416 109.181 108.800 -0.059 0.000 2.535 192 G HA2 0.550 4.511 3.960 0.001 0.000 0.282 192 G HA3 0.550 4.511 3.960 0.001 0.000 0.282 192 G C 0.090 174.911 174.900 -0.131 0.000 1.350 192 G CA -0.195 44.848 45.100 -0.095 0.000 1.039 192 G HN 0.303 nan 8.290 nan 0.000 0.509 193 L N 0.000 121.131 121.223 -0.154 0.000 2.949 193 L HA 0.000 4.340 4.340 0.001 0.000 0.249 193 L CA 0.000 54.709 54.840 -0.219 0.000 0.813 193 L CB 0.000 41.903 42.059 -0.260 0.000 0.961 193 L HN 0.000 nan 8.230 nan 0.000 0.502