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 2nx5_1_T DATA FIRST_RESID 1 DATA SEQUENCE QNIDQXPTEM TATEGAIVQI NcTYQTSGFN GLFWYQQHAG EAPTFLSYNV DATA SEQUENCE LDGLEEKGXX RFSSFLSRSK GYSYLLLKEL QMKDSASYLc AVQASGGSXX DATA SEQUENCE XYIPTFGRGT SLIVHPYIQN PDPAVYQLRD SKSSDKSVcL FTDFDSQTNV DATA SEQUENCE SQSKDSDVYI TDKCVLDMRS MDFKSNSAVA WSNKSDFAcA NAFN 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.047 176.000 0.079 0.000 1.003 1 Q CA 0.000 55.840 55.803 0.062 0.000 1.022 1 Q CB 0.000 28.767 28.738 0.048 0.000 1.108 2 N N 0.769 119.509 118.700 0.067 0.000 2.536 2 N HA -0.210 4.532 4.740 0.002 0.000 0.299 2 N C -1.234 174.331 175.510 0.092 0.000 1.309 2 N CA 1.147 54.239 53.050 0.071 0.000 0.696 2 N CB -1.309 37.214 38.487 0.059 0.000 0.965 2 N HN 0.399 nan 8.380 nan 0.000 0.530 3 I N 0.465 121.088 120.570 0.088 0.000 2.321 3 I HA 0.278 4.449 4.170 0.002 0.000 0.291 3 I C 0.150 176.324 176.117 0.094 0.000 0.998 3 I CA -0.627 60.732 61.300 0.099 0.000 1.227 3 I CB 1.264 39.306 38.000 0.070 0.000 1.368 3 I HN 0.535 nan 8.210 nan 0.000 0.466 4 D N 6.187 126.650 120.400 0.106 0.000 2.278 4 D HA 0.528 5.169 4.640 0.002 0.000 0.245 4 D C -0.912 175.466 176.300 0.130 0.000 1.052 4 D CA -0.203 53.859 54.000 0.104 0.000 0.834 4 D CB 1.035 41.889 40.800 0.091 0.000 1.194 4 D HN 0.591 nan 8.370 nan 0.000 0.481 8 T N -1.045 113.564 114.554 0.092 0.000 2.812 8 T HA 0.017 4.368 4.350 0.002 0.000 0.264 8 T C 0.458 175.211 174.700 0.088 0.000 1.042 8 T CA 1.145 63.298 62.100 0.088 0.000 1.140 8 T CB 0.382 69.291 68.868 0.070 0.000 0.870 8 T HN 0.631 nan 8.240 nan 0.000 0.445 9 E N -0.631 119.614 120.200 0.076 0.000 2.335 9 E HA 0.588 4.939 4.350 0.002 0.000 0.280 9 E C -1.612 175.017 176.600 0.049 0.000 0.918 9 E CA -0.492 55.948 56.400 0.066 0.000 0.765 9 E CB 1.681 31.415 29.700 0.055 0.000 1.218 9 E HN 0.123 nan 8.360 nan 0.000 0.425 10 M N 0.985 120.608 119.600 0.037 0.000 2.691 10 M HA 0.558 5.039 4.480 0.002 0.000 0.293 10 M C -1.165 175.113 176.300 -0.035 0.000 1.259 10 M CA -0.660 54.643 55.300 0.004 0.000 0.827 10 M CB 2.864 35.465 32.600 0.003 0.000 1.753 10 M HN 0.406 nan 8.290 nan 0.000 0.465 11 T N 0.960 115.472 114.554 -0.070 0.000 2.971 11 T HA 0.815 5.166 4.350 0.002 0.000 0.304 11 T C -1.546 173.076 174.700 -0.130 0.000 1.038 11 T CA -0.755 61.253 62.100 -0.153 0.000 1.007 11 T CB 1.783 70.546 68.868 -0.175 0.000 1.055 11 T HN 0.756 nan 8.240 nan 0.000 0.451 12 A N 2.176 124.905 122.820 -0.152 0.000 2.572 12 A HA 0.863 5.184 4.320 0.002 0.000 0.295 12 A C -0.144 177.414 177.584 -0.043 0.000 1.072 12 A CA -0.873 51.112 52.037 -0.086 0.000 0.691 12 A CB 1.328 20.276 19.000 -0.087 0.000 1.291 12 A HN 0.660 nan 8.150 nan 0.000 0.404 13 T N 1.414 115.971 114.554 0.005 0.000 2.874 13 T HA 0.455 4.806 4.350 0.002 0.000 0.281 13 T C 0.249 174.958 174.700 0.015 0.000 0.994 13 T CA -0.338 61.796 62.100 0.057 0.000 1.015 13 T CB 0.671 69.572 68.868 0.056 0.000 1.028 13 T HN 0.754 nan 8.240 nan 0.000 0.523 14 E N 0.207 120.430 120.200 0.039 0.000 2.392 14 E HA 0.398 4.749 4.350 0.002 0.000 0.264 14 E C 1.022 177.614 176.600 -0.013 0.000 1.024 14 E CA -0.185 56.225 56.400 0.016 0.000 0.903 14 E CB 0.078 29.800 29.700 0.037 0.000 0.963 14 E HN 0.872 nan 8.360 nan 0.000 0.432 15 G N 1.560 110.342 108.800 -0.030 0.000 2.217 15 G HA2 -0.304 3.657 3.960 0.002 0.000 0.246 15 G HA3 -0.304 3.657 3.960 0.002 0.000 0.246 15 G C 0.430 175.288 174.900 -0.069 0.000 0.990 15 G CA 0.049 45.122 45.100 -0.045 0.000 0.627 15 G HN 0.984 nan 8.290 nan 0.000 0.522 16 A N -0.415 122.359 122.820 -0.077 0.000 2.250 16 A HA 0.826 5.147 4.320 0.002 0.000 0.283 16 A C 0.165 177.679 177.584 -0.116 0.000 1.206 16 A CA 0.041 52.022 52.037 -0.093 0.000 0.840 16 A CB 0.484 19.431 19.000 -0.088 0.000 1.220 16 A HN 0.836 nan 8.150 nan 0.000 0.505 17 I N 0.061 120.555 120.570 -0.127 0.000 2.439 17 I HA 0.375 4.546 4.170 0.002 0.000 0.283 17 I C -0.850 175.163 176.117 -0.174 0.000 1.023 17 I CA -0.436 60.769 61.300 -0.157 0.000 1.100 17 I CB 1.662 39.577 38.000 -0.142 0.000 1.238 17 I HN 0.341 nan 8.210 nan 0.000 0.445 18 V N 6.848 126.634 119.914 -0.213 0.000 2.581 18 V HA 0.432 4.553 4.120 0.002 0.000 0.303 18 V C -0.635 175.304 176.094 -0.258 0.000 1.041 18 V CA -0.237 61.935 62.300 -0.214 0.000 0.907 18 V CB 2.130 33.833 31.823 -0.200 0.000 0.994 18 V HN 0.815 nan 8.190 nan 0.000 0.442 19 Q N 5.819 125.478 119.800 -0.236 0.000 2.381 19 Q HA 0.518 4.859 4.340 0.002 0.000 0.263 19 Q C -1.268 174.632 176.000 -0.167 0.000 1.030 19 Q CA -0.513 55.127 55.803 -0.271 0.000 0.772 19 Q CB 1.254 29.762 28.738 -0.382 0.000 1.232 19 Q HN 0.793 nan 8.270 nan 0.000 0.476 20 I N 3.807 124.280 120.570 -0.161 0.000 2.301 20 I HA 0.227 4.398 4.170 0.002 0.000 0.292 20 I C -0.048 176.157 176.117 0.147 0.000 1.046 20 I CA -0.410 60.873 61.300 -0.029 0.000 1.282 20 I CB 0.803 38.750 38.000 -0.088 0.000 1.409 20 I HN 0.568 nan 8.210 nan 0.000 0.484 21 N N 5.157 123.997 118.700 0.234 0.000 2.483 21 N HA 0.451 5.192 4.740 0.002 0.000 0.269 21 N C -0.951 174.809 175.510 0.417 0.000 1.209 21 N CA -0.394 52.867 53.050 0.352 0.000 0.969 21 N CB 1.505 40.220 38.487 0.379 0.000 1.173 21 N HN 0.487 nan 8.380 nan 0.000 0.475 22 c N 1.827 120.655 118.600 0.380 0.000 2.705 22 c HA 0.401 4.972 4.570 0.002 0.000 0.369 22 c C -0.401 173.850 174.090 0.269 0.000 1.069 22 c CA -0.486 56.018 56.329 0.291 0.000 1.260 22 c CB -0.375 42.245 42.510 0.182 0.000 1.764 22 c HN 0.832 nan 8.230 nan 0.000 0.469 23 T N 2.848 117.545 114.554 0.239 0.000 2.902 23 T HA 0.799 5.150 4.350 0.002 0.000 0.283 23 T C -0.932 173.857 174.700 0.148 0.000 1.009 23 T CA -0.400 61.788 62.100 0.146 0.000 1.051 23 T CB 1.414 70.345 68.868 0.105 0.000 0.999 23 T HN 1.006 nan 8.240 nan 0.000 0.474 24 Y N -0.374 119.940 120.300 0.024 0.000 2.433 24 Y HA 0.536 5.087 4.550 0.001 0.000 0.337 24 Y C -0.357 175.540 175.900 -0.005 0.000 1.026 24 Y CA -1.356 56.745 58.100 0.002 0.000 1.037 24 Y CB 1.675 40.125 38.460 -0.017 0.000 1.245 24 Y HN 0.747 nan 8.280 nan 0.000 0.443 25 Q N 3.015 122.875 119.800 0.100 0.000 2.472 25 Q HA 0.369 4.710 4.340 0.002 0.000 0.227 25 Q C -1.124 174.957 176.000 0.134 0.000 1.156 25 Q CA 0.016 55.850 55.803 0.052 0.000 0.924 25 Q CB 0.584 29.346 28.738 0.041 0.000 1.354 25 Q HN 0.864 nan 8.270 nan 0.000 0.525 26 T N 2.171 116.833 114.554 0.179 0.000 2.937 26 T HA 0.353 4.705 4.350 0.002 0.000 0.297 26 T C -0.697 174.122 174.700 0.198 0.000 0.991 26 T CA -0.492 61.754 62.100 0.243 0.000 0.990 26 T CB 1.020 70.120 68.868 0.386 0.000 0.991 26 T HN 0.631 nan 8.240 nan 0.000 0.440 27 S N 2.717 118.506 115.700 0.149 0.000 2.672 27 S HA 0.669 5.140 4.470 0.002 0.000 0.276 27 S C 1.416 176.116 174.600 0.167 0.000 1.207 27 S CA 0.166 58.450 58.200 0.140 0.000 1.002 27 S CB 1.050 64.304 63.200 0.089 0.000 0.998 27 S HN 1.704 nan 8.310 nan 0.000 0.542 28 G N -0.126 108.776 108.800 0.169 0.000 2.168 28 G HA2 -0.288 3.673 3.960 0.002 0.000 0.263 28 G HA3 -0.288 3.673 3.960 0.002 0.000 0.263 28 G C -0.109 174.934 174.900 0.238 0.000 0.977 28 G CA 0.197 45.403 45.100 0.177 0.000 0.659 28 G HN 1.079 nan 8.290 nan 0.000 0.533 29 F N 1.896 121.912 119.950 0.111 0.000 2.569 29 F HA 0.314 4.842 4.527 0.001 0.000 0.395 29 F C 0.801 176.653 175.800 0.086 0.000 1.028 29 F CA 0.454 58.502 58.000 0.080 0.000 1.158 29 F CB 0.328 39.384 39.000 0.093 0.000 1.023 29 F HN 0.103 nan 8.300 nan 0.000 0.547 30 N N 4.546 122.885 118.700 -0.603 0.000 2.610 30 N HA 0.348 5.090 4.740 0.002 0.000 0.307 30 N C -0.518 174.590 175.510 -0.670 0.000 1.813 30 N CA 0.441 53.164 53.050 -0.545 0.000 0.901 30 N CB 0.239 38.626 38.487 -0.167 0.000 1.354 30 N HN 0.986 nan 8.380 nan 0.000 0.491 31 G N 1.095 108.994 108.800 -1.501 0.000 2.640 31 G HA2 -0.032 3.929 3.960 0.002 0.000 0.686 31 G HA3 -0.032 3.929 3.960 0.002 0.000 0.686 31 G C -1.790 172.819 174.900 -0.485 0.000 1.229 31 G CA -0.886 43.723 45.100 -0.818 0.000 0.796 31 G HN 0.256 nan 8.290 nan 0.000 0.654 32 L N 0.809 121.814 121.223 -0.364 0.000 2.385 32 L HA 0.900 5.241 4.340 0.002 0.000 0.273 32 L C -1.038 175.647 176.870 -0.307 0.000 0.990 32 L CA -1.117 53.590 54.840 -0.222 0.000 0.821 32 L CB 1.274 43.219 42.059 -0.189 0.000 1.279 32 L HN 0.510 nan 8.230 nan 0.000 0.412 33 F N 2.910 122.773 119.950 -0.146 0.000 2.450 33 F HA 0.466 4.994 4.527 0.001 0.000 0.332 33 F C -0.719 174.890 175.800 -0.318 0.000 1.093 33 F CA -0.011 57.931 58.000 -0.097 0.000 1.003 33 F CB 1.523 40.531 39.000 0.014 0.000 1.151 33 F HN 0.416 nan 8.300 nan 0.000 0.474 34 W N 2.755 124.018 121.300 -0.062 0.000 2.551 34 W HA 0.585 5.247 4.660 0.002 0.000 0.330 34 W C -1.342 175.027 176.519 -0.251 0.000 1.063 34 W CA -0.505 56.805 57.345 -0.058 0.000 1.222 34 W CB 1.298 30.728 29.460 -0.049 0.000 1.349 34 W HN 0.288 nan 8.180 nan 0.000 0.536 35 Y N 1.136 121.736 120.300 0.500 0.000 2.477 35 Y HA 0.264 4.815 4.550 0.002 0.000 0.347 35 Y C -0.189 175.889 175.900 0.297 0.000 0.981 35 Y CA -1.346 56.964 58.100 0.350 0.000 1.033 35 Y CB 2.189 40.860 38.460 0.353 0.000 1.245 35 Y HN 0.279 nan 8.280 nan 0.000 0.455 36 Q N 3.013 122.996 119.800 0.305 0.000 2.278 36 Q HA 0.336 4.677 4.340 0.002 0.000 0.257 36 Q C -1.248 174.712 176.000 -0.067 0.000 0.928 36 Q CA -0.653 55.133 55.803 -0.028 0.000 0.932 36 Q CB 1.258 29.976 28.738 -0.034 0.000 1.221 36 Q HN 0.744 nan 8.270 nan 0.000 0.434 37 Q N 3.916 123.586 119.800 -0.216 0.000 2.309 37 Q HA 0.227 4.568 4.340 0.002 0.000 0.270 37 Q C -1.176 174.685 176.000 -0.231 0.000 1.023 37 Q CA -0.694 55.024 55.803 -0.142 0.000 0.758 37 Q CB 0.991 29.689 28.738 -0.066 0.000 1.247 37 Q HN 0.721 nan 8.270 nan 0.000 0.455 38 H N 1.213 120.248 119.070 -0.057 0.000 2.690 38 H HA 0.149 4.706 4.556 0.002 0.000 0.365 38 H C -0.090 175.223 175.328 -0.025 0.000 1.142 38 H CA 0.351 56.376 56.048 -0.038 0.000 1.417 38 H CB 1.119 30.875 29.762 -0.011 0.000 1.446 38 H HN 0.724 nan 8.280 nan 0.000 0.599 39 A N 1.594 124.481 122.820 0.111 0.000 2.515 39 A HA 0.339 4.660 4.320 0.002 0.000 0.263 39 A C 1.488 179.108 177.584 0.061 0.000 1.096 39 A CA 0.686 52.762 52.037 0.064 0.000 0.769 39 A CB -0.742 18.296 19.000 0.062 0.000 1.040 39 A HN 0.978 nan 8.150 nan 0.000 0.505 40 G N 1.551 110.372 108.800 0.036 0.000 2.268 40 G HA2 -0.237 3.724 3.960 0.002 0.000 0.240 40 G HA3 -0.237 3.724 3.960 0.002 0.000 0.240 40 G C 0.404 175.317 174.900 0.022 0.000 1.010 40 G CA 0.594 45.708 45.100 0.024 0.000 0.618 40 G HN 0.909 nan 8.290 nan 0.000 0.516 41 E N 0.433 120.660 120.200 0.045 0.000 2.790 41 E HA 0.696 5.047 4.350 0.002 0.000 0.256 41 E C 0.716 177.330 176.600 0.023 0.000 1.246 41 E CA -0.167 56.259 56.400 0.044 0.000 1.041 41 E CB 0.972 30.724 29.700 0.088 0.000 1.272 41 E HN 0.681 nan 8.360 nan 0.000 0.603 42 A N 1.463 124.296 122.820 0.023 0.000 2.304 42 A HA 0.468 4.789 4.320 0.002 0.000 0.301 42 A C -2.383 175.207 177.584 0.010 0.000 1.132 42 A CA -1.454 50.579 52.037 -0.006 0.000 0.819 42 A CB 0.400 19.395 19.000 -0.008 0.000 1.094 42 A HN 0.314 nan 8.150 nan 0.000 0.492 43 P HA 0.275 nan 4.420 nan 0.000 0.271 43 P C -0.204 177.158 177.300 0.103 0.000 1.220 43 P CA 0.223 63.321 63.100 -0.003 0.000 0.768 43 P CB 0.840 32.444 31.700 -0.159 0.000 0.848 44 T N 0.077 114.773 114.554 0.238 0.000 2.912 44 T HA 0.516 4.867 4.350 0.002 0.000 0.288 44 T C -0.381 174.633 174.700 0.523 0.000 1.030 44 T CA -0.875 61.419 62.100 0.323 0.000 1.020 44 T CB 0.682 69.673 68.868 0.205 0.000 1.056 44 T HN 0.128 nan 8.240 nan 0.000 0.480 45 F N 2.249 122.407 119.950 0.346 0.000 2.538 45 F HA 0.382 4.910 4.527 0.002 0.000 0.371 45 F C 0.308 176.146 175.800 0.063 0.000 1.087 45 F CA -0.678 57.424 58.000 0.170 0.000 1.250 45 F CB 0.135 39.228 39.000 0.155 0.000 1.110 45 F HN 0.600 nan 8.300 nan 0.000 0.570 46 L N 3.181 123.921 121.223 -0.805 0.000 2.546 46 L HA 0.261 4.602 4.340 0.002 0.000 0.182 46 L C 0.360 176.589 176.870 -1.069 0.000 1.167 46 L CA 0.514 54.950 54.840 -0.675 0.000 0.845 46 L CB -0.186 41.746 42.059 -0.212 0.000 1.134 46 L HN 0.692 nan 8.230 nan 0.000 0.500 47 S N -2.016 113.083 115.700 -1.003 0.000 2.570 47 S HA 0.495 4.966 4.470 0.002 0.000 0.270 47 S C -1.565 172.966 174.600 -0.116 0.000 1.149 47 S CA -0.614 57.280 58.200 -0.510 0.000 0.837 47 S CB 2.087 65.204 63.200 -0.138 0.000 1.124 47 S HN 0.116 nan 8.310 nan 0.000 0.465 48 Y N 1.576 121.877 120.300 0.001 0.000 2.446 48 Y HA 0.673 5.224 4.550 0.002 0.000 0.345 48 Y C -1.209 174.569 175.900 -0.203 0.000 0.984 48 Y CA -0.826 57.111 58.100 -0.271 0.000 1.058 48 Y CB 1.811 40.044 38.460 -0.378 0.000 1.220 48 Y HN 0.882 nan 8.280 nan 0.000 0.455 49 N N 4.809 122.880 118.700 -1.048 0.000 2.371 49 N HA 0.363 5.105 4.740 0.002 0.000 0.291 49 N C -0.987 174.023 175.510 -0.834 0.000 1.053 49 N CA -0.334 52.283 53.050 -0.721 0.000 0.870 49 N CB 2.553 40.850 38.487 -0.317 0.000 1.503 49 N HN 0.615 nan 8.380 nan 0.000 0.485 50 V N 2.263 121.830 119.914 -0.578 0.000 3.359 50 V HA 0.337 4.458 4.120 0.002 0.000 0.270 50 V C -0.514 175.538 176.094 -0.071 0.000 1.583 50 V CA 0.393 62.517 62.300 -0.294 0.000 1.019 50 V CB 0.509 32.129 31.823 -0.338 0.000 0.831 50 V HN 0.446 nan 8.190 nan 0.000 0.426 51 L N 1.271 122.422 121.223 -0.121 0.000 2.334 51 L HA 0.567 4.908 4.340 0.002 0.000 0.276 51 L C -0.345 176.445 176.870 -0.133 0.000 1.014 51 L CA -0.777 54.014 54.840 -0.082 0.000 0.815 51 L CB 1.393 43.412 42.059 -0.066 0.000 1.268 51 L HN 0.093 nan 8.230 nan 0.000 0.428 52 D N 2.110 122.435 120.400 -0.126 0.000 2.525 52 D HA 0.363 5.004 4.640 0.002 0.000 0.235 52 D C 0.409 176.590 176.300 -0.197 0.000 1.137 52 D CA 1.088 54.970 54.000 -0.197 0.000 0.868 52 D CB 1.138 41.861 40.800 -0.128 0.000 1.180 52 D HN 0.762 nan 8.370 nan 0.000 0.465 53 G N 0.545 109.155 108.800 -0.316 0.000 2.369 53 G HA2 0.164 4.125 3.960 0.002 0.000 0.295 53 G HA3 0.164 4.125 3.960 0.002 0.000 0.295 53 G C -1.920 172.885 174.900 -0.158 0.000 1.298 53 G CA -0.988 44.009 45.100 -0.171 0.000 0.940 53 G HN 0.429 nan 8.290 nan 0.000 0.536 54 L N 0.790 122.025 121.223 0.020 0.000 2.318 54 L HA 0.735 5.076 4.340 0.002 0.000 0.277 54 L C 0.076 176.960 176.870 0.023 0.000 1.008 54 L CA -0.493 54.397 54.840 0.083 0.000 0.846 54 L CB 1.370 43.535 42.059 0.178 0.000 1.220 54 L HN 0.666 nan 8.230 nan 0.000 0.423 55 E N 4.047 124.241 120.200 -0.009 0.000 2.156 55 E HA 0.271 4.622 4.350 0.002 0.000 0.279 55 E C -1.124 175.483 176.600 0.012 0.000 0.965 55 E CA -0.429 55.968 56.400 -0.004 0.000 0.789 55 E CB 1.081 30.768 29.700 -0.022 0.000 1.098 55 E HN 0.658 nan 8.360 nan 0.000 0.397 56 E N 3.952 124.167 120.200 0.025 0.000 2.187 56 E HA 0.297 4.648 4.350 0.002 0.000 0.268 56 E C -1.353 175.274 176.600 0.044 0.000 0.896 56 E CA -0.875 55.547 56.400 0.037 0.000 0.766 56 E CB 1.016 30.738 29.700 0.037 0.000 1.142 56 E HN 0.108 nan 8.360 nan 0.000 0.408 57 K N 2.724 123.161 120.400 0.061 0.000 2.575 57 K HA 0.437 4.758 4.320 0.002 0.000 0.236 57 K C -0.372 176.289 176.600 0.101 0.000 0.976 57 K CA 0.304 56.627 56.287 0.061 0.000 0.985 57 K CB 1.516 34.033 32.500 0.028 0.000 1.198 57 K HN 0.823 nan 8.250 nan 0.000 0.464 62 F N 1.269 121.181 119.950 -0.063 0.000 2.426 62 F HA 0.528 5.056 4.527 0.002 0.000 0.348 62 F C 0.303 176.045 175.800 -0.095 0.000 1.124 62 F CA -0.673 57.264 58.000 -0.105 0.000 1.008 62 F CB 2.163 41.096 39.000 -0.112 0.000 1.139 62 F HN -0.260 nan 8.300 nan 0.000 0.452 63 S N 1.595 117.301 115.700 0.009 0.000 2.500 63 S HA 0.588 5.059 4.470 0.002 0.000 0.301 63 S C -0.654 173.917 174.600 -0.049 0.000 1.092 63 S CA -0.652 57.552 58.200 0.006 0.000 1.030 63 S CB 1.858 65.077 63.200 0.032 0.000 1.031 63 S HN 0.499 nan 8.310 nan 0.000 0.483 64 S N 2.281 117.944 115.700 -0.062 0.000 2.473 64 S HA 0.742 5.213 4.470 0.002 0.000 0.307 64 S C -1.339 173.183 174.600 -0.130 0.000 1.094 64 S CA -0.542 57.583 58.200 -0.124 0.000 1.070 64 S CB 0.405 63.560 63.200 -0.075 0.000 1.019 64 S HN 0.542 nan 8.310 nan 0.000 0.480 65 F N 4.890 124.539 119.950 -0.502 0.000 2.532 65 F HA 0.820 5.348 4.527 0.002 0.000 0.321 65 F C -1.462 174.088 175.800 -0.417 0.000 1.089 65 F CA -0.947 56.685 58.000 -0.613 0.000 0.926 65 F CB 1.341 39.500 39.000 -1.401 0.000 1.168 65 F HN 0.473 nan 8.300 nan 0.000 0.459 66 L N 4.319 124.888 121.223 -1.090 0.000 2.408 66 L HA 0.606 4.947 4.340 0.002 0.000 0.268 66 L C -1.256 175.038 176.870 -0.959 0.000 0.986 66 L CA -0.152 54.226 54.840 -0.770 0.000 0.820 66 L CB 2.139 43.971 42.059 -0.379 0.000 1.303 66 L HN 0.572 nan 8.230 nan 0.000 0.411 67 S N 4.317 119.720 115.700 -0.495 0.000 2.539 67 S HA 0.462 4.933 4.470 0.002 0.000 0.235 67 S C 0.847 175.362 174.600 -0.142 0.000 1.326 67 S CA -0.548 57.519 58.200 -0.222 0.000 1.183 67 S CB 0.435 63.729 63.200 0.157 0.000 1.073 67 S HN 0.821 nan 8.310 nan 0.000 0.480 68 R N 1.680 122.084 120.500 -0.161 0.000 2.090 68 R HA -0.002 4.340 4.340 0.002 0.000 0.228 68 R C 1.974 178.191 176.300 -0.139 0.000 1.110 68 R CA 1.441 57.436 56.100 -0.175 0.000 0.973 68 R CB -0.287 29.954 30.300 -0.098 0.000 0.869 68 R HN 0.533 nan 8.270 nan 0.000 0.440 69 S N 0.610 116.262 115.700 -0.081 0.000 2.440 69 S HA -0.095 4.376 4.470 0.002 0.000 0.238 69 S C 1.351 175.905 174.600 -0.076 0.000 1.010 69 S CA 1.276 59.442 58.200 -0.056 0.000 0.972 69 S CB 0.048 63.231 63.200 -0.027 0.000 0.774 69 S HN 0.291 nan 8.310 nan 0.000 0.501 70 K N -0.342 119.999 120.400 -0.098 0.000 2.402 70 K HA 0.236 4.557 4.320 0.002 0.000 0.204 70 K C 0.657 177.116 176.600 -0.236 0.000 1.056 70 K CA 0.263 56.481 56.287 -0.114 0.000 1.069 70 K CB 0.971 33.441 32.500 -0.049 0.000 0.888 70 K HN 0.285 nan 8.250 nan 0.000 0.546 71 G N 2.489 111.034 108.800 -0.423 0.000 2.350 71 G HA2 -0.305 3.656 3.960 0.002 0.000 0.298 71 G HA3 -0.305 3.656 3.960 0.002 0.000 0.298 71 G C -0.780 173.581 174.900 -0.898 0.000 1.037 71 G CA 0.523 44.949 45.100 -1.123 0.000 1.074 71 G HN 0.367 nan 8.290 nan 0.000 0.511 72 Y N 0.129 120.150 120.300 -0.466 0.000 2.477 72 Y HA 0.749 5.300 4.550 0.002 0.000 0.347 72 Y C -0.309 175.661 175.900 0.117 0.000 0.981 72 Y CA -0.928 57.114 58.100 -0.098 0.000 1.033 72 Y CB 2.300 40.775 38.460 0.025 0.000 1.245 72 Y HN 0.554 nan 8.280 nan 0.000 0.455 73 S N 4.306 119.745 115.700 -0.436 0.000 2.579 73 S HA 0.792 5.263 4.470 0.002 0.000 0.272 73 S C -2.162 172.310 174.600 -0.213 0.000 1.141 73 S CA -0.429 57.615 58.200 -0.260 0.000 0.843 73 S CB 0.970 64.244 63.200 0.124 0.000 1.122 73 S HN 0.799 nan 8.310 nan 0.000 0.468 74 Y N 1.028 121.330 120.300 0.004 0.000 2.544 74 Y HA 0.804 5.355 4.550 0.002 0.000 0.342 74 Y C -1.764 174.001 175.900 -0.224 0.000 1.062 74 Y CA -1.432 56.653 58.100 -0.025 0.000 1.023 74 Y CB 0.663 39.047 38.460 -0.128 0.000 1.308 74 Y HN 0.545 nan 8.280 nan 0.000 0.457 75 L N 4.365 125.335 121.223 -0.422 0.000 2.287 75 L HA 0.668 5.009 4.340 0.002 0.000 0.287 75 L C -1.544 175.109 176.870 -0.362 0.000 1.022 75 L CA -0.831 53.553 54.840 -0.761 0.000 0.814 75 L CB 1.277 42.317 42.059 -1.698 0.000 1.217 75 L HN 0.792 nan 8.230 nan 0.000 0.420 76 L N 6.607 127.713 121.223 -0.196 0.000 2.295 76 L HA 0.541 4.882 4.340 0.002 0.000 0.281 76 L C -1.375 175.292 176.870 -0.338 0.000 1.018 76 L CA -0.199 54.523 54.840 -0.198 0.000 0.841 76 L CB 0.937 42.986 42.059 -0.016 0.000 1.218 76 L HN 0.542 nan 8.230 nan 0.000 0.424 77 L N 5.168 126.106 121.223 -0.475 0.000 2.264 77 L HA 0.531 4.872 4.340 0.002 0.000 0.289 77 L C 0.116 176.731 176.870 -0.425 0.000 1.044 77 L CA -0.612 53.829 54.840 -0.664 0.000 0.807 77 L CB 0.769 42.328 42.059 -0.834 0.000 1.192 77 L HN 0.542 nan 8.230 nan 0.000 0.425 78 K N 2.187 122.375 120.400 -0.354 0.000 2.098 78 K HA 0.332 4.653 4.320 0.002 0.000 0.258 78 K C -0.282 176.212 176.600 -0.177 0.000 0.973 78 K CA -0.770 55.391 56.287 -0.212 0.000 0.898 78 K CB 1.120 33.537 32.500 -0.137 0.000 1.057 78 K HN 0.531 nan 8.250 nan 0.000 0.447 79 E N 1.530 121.657 120.200 -0.122 0.000 2.273 79 E HA -0.220 4.131 4.350 0.002 0.000 0.177 79 E C -0.628 175.924 176.600 -0.079 0.000 1.511 79 E CA -0.105 56.247 56.400 -0.080 0.000 0.675 79 E CB -0.878 28.794 29.700 -0.046 0.000 1.094 79 E HN 0.237 nan 8.360 nan 0.000 0.348 80 L N 1.561 122.728 121.223 -0.093 0.000 2.525 80 L HA -0.006 4.335 4.340 0.002 0.000 0.278 80 L C 0.983 177.844 176.870 -0.014 0.000 1.218 80 L CA 1.371 56.167 54.840 -0.073 0.000 0.878 80 L CB 0.260 42.274 42.059 -0.074 0.000 1.127 80 L HN 0.374 nan 8.230 nan 0.000 0.492 81 Q N 2.301 122.114 119.800 0.022 0.000 2.387 81 Q HA 0.307 4.648 4.340 0.002 0.000 0.273 81 Q C 0.781 176.826 176.000 0.076 0.000 1.089 81 Q CA -0.992 54.843 55.803 0.053 0.000 0.824 81 Q CB 2.058 30.842 28.738 0.076 0.000 1.367 81 Q HN 0.409 nan 8.270 nan 0.000 0.443 82 M N 1.173 120.815 119.600 0.070 0.000 2.143 82 M HA -0.224 4.257 4.480 0.002 0.000 0.258 82 M C 1.656 178.025 176.300 0.114 0.000 1.071 82 M CA 1.877 57.224 55.300 0.078 0.000 1.088 82 M CB -1.056 31.577 32.600 0.054 0.000 1.360 82 M HN 0.627 nan 8.290 nan 0.000 0.404 83 K N -0.737 119.742 120.400 0.131 0.000 2.555 83 K HA -0.095 4.226 4.320 0.002 0.000 0.193 83 K C 0.362 177.143 176.600 0.303 0.000 1.032 83 K CA 1.017 57.419 56.287 0.192 0.000 1.004 83 K CB -0.164 32.427 32.500 0.151 0.000 0.804 83 K HN 0.198 nan 8.250 nan 0.000 0.496 84 D N 1.349 121.895 120.400 0.243 0.000 2.355 84 D HA -0.000 4.641 4.640 0.002 0.000 0.218 84 D C -0.224 176.238 176.300 0.271 0.000 1.004 84 D CA 0.324 54.501 54.000 0.294 0.000 0.880 84 D CB 0.281 41.201 40.800 0.200 0.000 0.911 84 D HN 0.062 nan 8.370 nan 0.000 0.528 85 S N 0.932 116.753 115.700 0.201 0.000 2.560 85 S HA 0.393 4.864 4.470 0.002 0.000 0.323 85 S C 0.248 174.910 174.600 0.104 0.000 1.191 85 S CA -0.226 58.068 58.200 0.157 0.000 1.231 85 S CB 0.080 63.361 63.200 0.134 0.000 1.224 85 S HN 0.304 nan 8.310 nan 0.000 0.545 86 A N 2.848 125.670 122.820 0.003 0.000 2.557 86 A HA 0.772 5.093 4.320 0.002 0.000 0.292 86 A C -0.526 176.889 177.584 -0.281 0.000 1.139 86 A CA -0.701 51.171 52.037 -0.274 0.000 0.665 86 A CB 0.989 19.544 19.000 -0.742 0.000 1.285 86 A HN 0.426 nan 8.150 nan 0.000 0.433 87 S N -0.425 115.084 115.700 -0.319 0.000 2.475 87 S HA 0.618 5.089 4.470 0.002 0.000 0.281 87 S C -1.572 172.848 174.600 -0.300 0.000 1.198 87 S CA -0.052 58.054 58.200 -0.155 0.000 1.063 87 S CB -0.164 63.008 63.200 -0.046 0.000 0.972 87 S HN 0.363 nan 8.310 nan 0.000 0.486 88 Y N 4.538 124.954 120.300 0.195 0.000 2.342 88 Y HA 0.438 4.989 4.550 0.002 0.000 0.338 88 Y C 0.091 176.262 175.900 0.452 0.000 0.965 88 Y CA -0.681 57.618 58.100 0.331 0.000 1.159 88 Y CB 0.687 39.327 38.460 0.300 0.000 1.157 88 Y HN 0.405 nan 8.280 nan 0.000 0.486 89 L N 3.875 125.432 121.223 0.558 0.000 2.289 89 L HA 0.456 4.797 4.340 0.002 0.000 0.285 89 L C -0.352 176.664 176.870 0.242 0.000 1.049 89 L CA -0.706 54.398 54.840 0.441 0.000 0.804 89 L CB 1.251 43.617 42.059 0.512 0.000 1.195 89 L HN 0.656 nan 8.230 nan 0.000 0.428 90 c N 4.078 122.614 118.600 -0.107 0.000 2.271 90 c HA 0.828 5.399 4.570 0.002 0.000 0.323 90 c C 0.360 174.236 174.090 -0.357 0.000 1.245 90 c CA -0.413 55.535 56.329 -0.634 0.000 1.548 90 c CB -0.321 41.682 42.510 -0.845 0.000 2.214 90 c HN 0.876 nan 8.230 nan 0.000 0.477 91 A N 5.453 128.032 122.820 -0.401 0.000 2.342 91 A HA 0.840 5.161 4.320 0.002 0.000 0.323 91 A C -1.018 176.421 177.584 -0.242 0.000 1.125 91 A CA -0.388 51.361 52.037 -0.480 0.000 0.785 91 A CB 1.331 19.645 19.000 -1.144 0.000 1.221 91 A HN 0.852 nan 8.150 nan 0.000 0.463 92 V N 2.371 122.170 119.914 -0.191 0.000 2.604 92 V HA 0.389 4.510 4.120 0.002 0.000 0.305 92 V C -0.358 175.710 176.094 -0.043 0.000 1.043 92 V CA -0.529 61.703 62.300 -0.113 0.000 0.888 92 V CB 1.683 33.413 31.823 -0.155 0.000 0.995 92 V HN 0.975 nan 8.190 nan 0.000 0.429 93 Q N 2.739 122.533 119.800 -0.010 0.000 2.314 93 Q HA 0.793 5.134 4.340 0.002 0.000 0.259 93 Q C -0.376 175.644 176.000 0.033 0.000 0.951 93 Q CA -0.299 55.531 55.803 0.044 0.000 0.909 93 Q CB 2.159 30.981 28.738 0.140 0.000 1.236 93 Q HN 0.938 nan 8.270 nan 0.000 0.444 94 A N 1.491 124.319 122.820 0.013 0.000 2.515 94 A HA 0.515 4.836 4.320 0.002 0.000 0.296 94 A C 0.343 177.717 177.584 -0.349 0.000 1.094 94 A CA -0.649 51.383 52.037 -0.009 0.000 0.718 94 A CB 1.613 20.636 19.000 0.038 0.000 1.307 94 A HN 0.657 nan 8.150 nan 0.000 0.408 95 S N 0.612 116.135 115.700 -0.295 0.000 2.359 95 S HA -0.112 4.359 4.470 0.002 0.000 0.224 95 S C 2.158 176.574 174.600 -0.307 0.000 1.035 95 S CA 2.098 60.009 58.200 -0.482 0.000 1.018 95 S CB -0.640 62.525 63.200 -0.058 0.000 0.876 95 S HN 1.336 nan 8.310 nan 0.000 0.448 96 G N 1.549 110.267 108.800 -0.137 0.000 2.802 96 G HA2 -0.253 3.708 3.960 0.002 0.000 0.222 96 G HA3 -0.253 3.708 3.960 0.002 0.000 0.222 96 G C 1.205 176.045 174.900 -0.101 0.000 1.248 96 G CA 1.436 46.489 45.100 -0.078 0.000 0.787 96 G HN 0.619 nan 8.290 nan 0.000 0.643 97 G N -1.010 107.724 108.800 -0.110 0.000 2.561 97 G HA2 0.346 4.307 3.960 0.002 0.000 0.208 97 G HA3 0.346 4.307 3.960 0.002 0.000 0.208 97 G C 0.664 175.463 174.900 -0.168 0.000 1.510 97 G CA 1.544 46.583 45.100 -0.101 0.000 0.941 97 G HN 1.076 nan 8.290 nan 0.000 0.478 103 I N 3.782 124.386 120.570 0.056 0.000 2.352 103 I HA 0.294 4.465 4.170 0.002 0.000 0.290 103 I C -2.170 173.965 176.117 0.030 0.000 1.036 103 I CA -2.159 59.166 61.300 0.041 0.000 1.336 103 I CB 0.484 38.498 38.000 0.023 0.000 1.407 103 I HN -0.123 nan 8.210 nan 0.000 0.497 104 P HA -0.053 nan 4.420 nan 0.000 0.253 104 P C -0.741 176.528 177.300 -0.051 0.000 1.159 104 P CA 0.469 63.528 63.100 -0.068 0.000 0.779 104 P CB 0.002 31.616 31.700 -0.142 0.000 0.745 105 T N 5.024 119.526 114.554 -0.087 0.000 2.758 105 T HA 0.431 4.782 4.350 0.002 0.000 0.285 105 T C -0.009 174.659 174.700 -0.053 0.000 0.981 105 T CA -0.137 61.973 62.100 0.017 0.000 0.965 105 T CB 0.023 68.904 68.868 0.022 0.000 0.927 105 T HN 0.039 nan 8.240 nan 0.000 0.448 106 F N 1.304 121.259 119.950 0.008 0.000 2.378 106 F HA 0.614 5.142 4.527 0.002 0.000 0.325 106 F C 1.327 177.136 175.800 0.014 0.000 1.097 106 F CA -0.436 57.571 58.000 0.011 0.000 1.079 106 F CB 0.986 39.983 39.000 -0.005 0.000 1.240 106 F HN 0.607 nan 8.300 nan 0.000 0.519 107 G N 0.838 109.753 108.800 0.192 0.000 2.522 107 G HA2 0.309 4.270 3.960 0.002 0.000 0.304 107 G HA3 0.309 4.270 3.960 0.002 0.000 0.304 107 G C 0.532 175.524 174.900 0.154 0.000 1.210 107 G CA -0.697 44.483 45.100 0.133 0.000 0.960 107 G HN 0.691 nan 8.290 nan 0.000 0.497 108 R N -0.234 120.337 120.500 0.118 0.000 2.120 108 R HA 0.149 4.490 4.340 0.002 0.000 0.234 108 R C 1.271 177.640 176.300 0.116 0.000 1.123 108 R CA 0.982 57.143 56.100 0.103 0.000 0.975 108 R CB -0.332 30.019 30.300 0.086 0.000 0.866 108 R HN 1.002 nan 8.270 nan 0.000 0.446 109 G N 0.167 109.056 108.800 0.148 0.000 2.907 109 G HA2 -0.177 3.784 3.960 0.002 0.000 0.686 109 G HA3 -0.177 3.784 3.960 0.002 0.000 0.686 109 G C -0.644 174.365 174.900 0.183 0.000 1.115 109 G CA -0.832 44.377 45.100 0.182 0.000 0.760 109 G HN 0.059 nan 8.290 nan 0.000 0.620 110 T N 1.650 116.354 114.554 0.250 0.000 2.744 110 T HA 0.541 4.892 4.350 0.002 0.000 0.291 110 T C 0.733 175.560 174.700 0.211 0.000 0.957 110 T CA 0.361 62.600 62.100 0.231 0.000 1.002 110 T CB 1.495 70.532 68.868 0.280 0.000 0.919 110 T HN 1.005 nan 8.240 nan 0.000 0.468 111 S N 3.340 119.127 115.700 0.145 0.000 2.422 111 S HA 0.337 4.808 4.470 0.002 0.000 0.283 111 S C -0.230 174.446 174.600 0.127 0.000 1.163 111 S CA -0.831 57.439 58.200 0.116 0.000 1.054 111 S CB -0.392 62.857 63.200 0.082 0.000 0.967 111 S HN 0.542 nan 8.310 nan 0.000 0.499 112 L N 7.977 129.303 121.223 0.173 0.000 2.257 112 L HA 0.539 4.880 4.340 0.002 0.000 0.290 112 L C -0.833 176.089 176.870 0.087 0.000 1.044 112 L CA -0.229 54.698 54.840 0.145 0.000 0.810 112 L CB 0.626 42.831 42.059 0.243 0.000 1.193 112 L HN 0.492 nan 8.230 nan 0.000 0.425 113 I N 6.864 127.440 120.570 0.010 0.000 2.297 113 I HA 0.229 4.400 4.170 0.002 0.000 0.291 113 I C -0.121 175.934 176.117 -0.102 0.000 1.033 113 I CA -0.523 60.759 61.300 -0.030 0.000 1.253 113 I CB 1.200 39.161 38.000 -0.064 0.000 1.396 113 I HN 0.238 nan 8.210 nan 0.000 0.476 114 V N 7.006 126.913 119.914 -0.012 0.000 2.461 114 V HA 0.180 4.301 4.120 0.002 0.000 0.275 114 V C 0.343 176.480 176.094 0.072 0.000 1.047 114 V CA -0.414 61.887 62.300 0.001 0.000 0.955 114 V CB 0.295 32.146 31.823 0.048 0.000 0.988 114 V HN 0.608 nan 8.190 nan 0.000 0.471 115 H N 6.145 125.233 119.070 0.030 0.000 2.473 115 H HA 0.337 4.894 4.556 0.002 0.000 0.327 115 H C -2.239 173.103 175.328 0.023 0.000 1.105 115 H CA -2.100 53.965 56.048 0.027 0.000 1.280 115 H CB 1.908 31.693 29.762 0.039 0.000 1.450 115 H HN 0.474 nan 8.280 nan 0.000 0.492 116 P HA -0.068 nan 4.420 nan 0.000 0.279 116 P C -1.023 176.321 177.300 0.074 0.000 1.239 116 P CA -0.191 62.934 63.100 0.041 0.000 0.789 116 P CB 0.770 32.430 31.700 -0.067 0.000 0.933 117 Y N 3.996 124.268 120.300 -0.047 0.000 2.402 117 Y HA 0.202 4.753 4.550 0.002 0.000 0.333 117 Y C 0.020 175.868 175.900 -0.088 0.000 1.076 117 Y CA -0.685 57.385 58.100 -0.051 0.000 1.299 117 Y CB 0.133 38.574 38.460 -0.031 0.000 1.197 117 Y HN 0.166 nan 8.280 nan 0.000 0.517 118 I N 7.716 127.931 120.570 -0.592 0.000 2.330 118 I HA 0.111 4.282 4.170 0.002 0.000 0.286 118 I C 0.973 176.662 176.117 -0.715 0.000 1.025 118 I CA -0.258 60.722 61.300 -0.534 0.000 1.197 118 I CB 0.985 38.780 38.000 -0.341 0.000 1.358 118 I HN 0.805 nan 8.210 nan 0.000 0.467 119 Q N 5.345 124.811 119.800 -0.558 0.000 1.993 119 Q HA -0.074 4.267 4.340 0.002 0.000 0.202 119 Q C 0.024 175.895 176.000 -0.215 0.000 0.984 119 Q CA 1.702 57.272 55.803 -0.389 0.000 0.837 119 Q CB 0.374 29.006 28.738 -0.175 0.000 0.902 119 Q HN 0.577 nan 8.270 nan 0.000 0.423 120 N N 1.562 120.184 118.700 -0.130 0.000 2.626 120 N HA 0.309 5.051 4.740 0.002 0.000 0.242 120 N C -2.690 172.794 175.510 -0.043 0.000 1.005 120 N CA -1.227 51.790 53.050 -0.055 0.000 0.905 120 N CB 1.464 39.951 38.487 -0.001 0.000 1.128 120 N HN 0.146 nan 8.380 nan 0.000 0.512 121 P HA 0.240 nan 4.420 nan 0.000 0.282 121 P C -0.621 176.688 177.300 0.015 0.000 1.262 121 P CA -0.035 63.043 63.100 -0.036 0.000 0.773 121 P CB 1.027 32.708 31.700 -0.032 0.000 0.879 122 D N 3.603 124.026 120.400 0.037 0.000 2.400 122 D HA 0.258 4.899 4.640 0.002 0.000 0.272 122 D C -2.600 173.759 176.300 0.098 0.000 1.220 122 D CA -2.106 51.935 54.000 0.069 0.000 0.897 122 D CB 0.708 41.555 40.800 0.079 0.000 1.134 122 D HN 0.091 nan 8.370 nan 0.000 0.507 123 P HA 0.438 nan 4.420 nan 0.000 0.271 123 P C -1.135 176.261 177.300 0.160 0.000 1.216 123 P CA -0.278 62.961 63.100 0.231 0.000 0.771 123 P CB 1.232 33.109 31.700 0.295 0.000 0.864 124 A N 2.486 125.396 122.820 0.150 0.000 2.577 124 A HA 0.530 4.851 4.320 0.002 0.000 0.297 124 A C -1.333 176.061 177.584 -0.317 0.000 1.060 124 A CA -0.531 51.394 52.037 -0.187 0.000 0.697 124 A CB 1.057 19.811 19.000 -0.411 0.000 1.281 124 A HN 0.245 nan 8.150 nan 0.000 0.402 125 V N 2.063 121.732 119.914 -0.408 0.000 2.427 125 V HA 0.571 4.692 4.120 0.002 0.000 0.286 125 V C -1.144 174.732 176.094 -0.364 0.000 1.034 125 V CA -0.267 61.866 62.300 -0.278 0.000 0.893 125 V CB 0.752 32.494 31.823 -0.135 0.000 0.982 125 V HN 0.715 nan 8.190 nan 0.000 0.452 126 Y N 2.191 122.570 120.300 0.131 0.000 2.409 126 Y HA 0.504 5.055 4.550 0.002 0.000 0.343 126 Y C 0.168 176.144 175.900 0.126 0.000 0.973 126 Y CA -0.818 57.347 58.100 0.108 0.000 1.064 126 Y CB 1.789 40.306 38.460 0.096 0.000 1.207 126 Y HN 0.577 nan 8.280 nan 0.000 0.452 127 Q N 2.462 122.417 119.800 0.258 0.000 2.279 127 Q HA 0.532 4.873 4.340 0.002 0.000 0.256 127 Q C -1.740 174.362 176.000 0.170 0.000 0.937 127 Q CA -0.637 55.279 55.803 0.189 0.000 0.933 127 Q CB 0.685 29.499 28.738 0.127 0.000 1.189 127 Q HN 0.621 nan 8.270 nan 0.000 0.417 128 L N 3.927 125.248 121.223 0.164 0.000 2.307 128 L HA 0.499 4.840 4.340 0.002 0.000 0.284 128 L C 0.029 176.959 176.870 0.100 0.000 1.023 128 L CA -0.123 54.788 54.840 0.119 0.000 0.810 128 L CB 1.598 43.728 42.059 0.118 0.000 1.231 128 L HN 0.618 nan 8.230 nan 0.000 0.423 129 R N 0.551 121.093 120.500 0.070 0.000 2.553 129 R HA 0.291 4.632 4.340 0.002 0.000 0.263 129 R C -0.798 175.528 176.300 0.043 0.000 1.066 129 R CA -1.046 55.090 56.100 0.059 0.000 1.135 129 R CB 0.861 31.189 30.300 0.047 0.000 1.148 129 R HN 0.555 nan 8.270 nan 0.000 0.558 130 D N -0.568 119.856 120.400 0.039 0.000 2.399 130 D HA -0.003 4.638 4.640 0.002 0.000 0.241 130 D C 0.268 176.577 176.300 0.014 0.000 1.133 130 D CA 0.669 54.684 54.000 0.024 0.000 0.890 130 D CB 1.184 42.000 40.800 0.026 0.000 1.201 130 D HN 0.347 nan 8.370 nan 0.000 0.432 131 S N 1.475 117.177 115.700 0.004 0.000 3.265 131 S HA 0.159 4.630 4.470 0.002 0.000 0.259 131 S C -0.215 174.382 174.600 -0.004 0.000 1.089 131 S CA -0.168 58.032 58.200 0.000 0.000 0.811 131 S CB 0.078 63.276 63.200 -0.004 0.000 0.858 131 S HN 0.393 nan 8.310 nan 0.000 0.452 132 K N 0.491 120.885 120.400 -0.010 0.000 2.371 132 K HA 0.677 4.998 4.320 0.002 0.000 0.251 132 K C 0.054 176.644 176.600 -0.016 0.000 0.934 132 K CA 0.330 56.609 56.287 -0.013 0.000 0.798 132 K CB 1.545 34.034 32.500 -0.019 0.000 1.204 132 K HN 0.061 nan 8.250 nan 0.000 0.427 133 S N 0.645 116.338 115.700 -0.012 0.000 3.011 133 S HA -0.262 4.209 4.470 0.002 0.000 0.278 133 S C -0.157 174.440 174.600 -0.005 0.000 1.300 133 S CA 1.411 59.604 58.200 -0.011 0.000 1.248 133 S CB -2.018 61.169 63.200 -0.021 0.000 1.517 133 S HN 1.375 nan 8.310 nan 0.000 0.685 134 S N 0.026 115.726 115.700 -0.000 0.000 3.860 134 S HA 0.185 4.656 4.470 0.002 0.000 0.712 134 S C -0.648 173.962 174.600 0.017 0.000 1.287 134 S CA 1.150 59.356 58.200 0.011 0.000 1.330 134 S CB -0.688 62.520 63.200 0.013 0.000 0.442 134 S HN 1.390 nan 8.310 nan 0.000 0.798 135 D N 0.148 120.567 120.400 0.031 0.000 10.417 135 D HA -0.057 4.584 4.640 0.002 0.000 0.347 135 D C -0.759 175.583 176.300 0.069 0.000 3.120 135 D CA 0.192 54.221 54.000 0.048 0.000 2.587 135 D CB -0.394 40.436 40.800 0.051 0.000 1.271 135 D HN 0.727 nan 8.370 nan 0.000 0.960 136 K N 0.139 120.595 120.400 0.093 0.000 2.286 136 K HA 0.209 4.530 4.320 0.002 0.000 0.256 136 K C 0.556 177.259 176.600 0.173 0.000 0.999 136 K CA 0.066 56.430 56.287 0.127 0.000 0.908 136 K CB 0.088 32.666 32.500 0.129 0.000 0.981 136 K HN 0.527 nan 8.250 nan 0.000 0.500 137 S N -0.217 115.613 115.700 0.216 0.000 2.560 137 S HA 0.070 4.541 4.470 0.002 0.000 0.276 137 S C 0.273 175.075 174.600 0.338 0.000 1.350 137 S CA -0.845 57.502 58.200 0.245 0.000 1.024 137 S CB 0.507 63.849 63.200 0.236 0.000 0.864 137 S HN 0.279 nan 8.310 nan 0.000 0.536 138 V N 1.039 121.126 119.914 0.287 0.000 2.604 138 V HA 0.413 4.534 4.120 0.002 0.000 0.305 138 V C -0.236 176.063 176.094 0.342 0.000 1.043 138 V CA -0.832 61.676 62.300 0.348 0.000 0.888 138 V CB 1.483 33.430 31.823 0.208 0.000 0.995 138 V HN 1.184 nan 8.190 nan 0.000 0.429 139 c N 5.391 124.249 118.600 0.431 0.000 2.351 139 c HA 0.686 5.257 4.570 0.002 0.000 0.326 139 c C -0.154 174.275 174.090 0.565 0.000 1.272 139 c CA -0.723 55.872 56.329 0.443 0.000 1.650 139 c CB 0.807 43.565 42.510 0.414 0.000 2.257 139 c HN 0.729 nan 8.230 nan 0.000 0.505 140 L N 4.103 125.595 121.223 0.448 0.000 2.280 140 L HA 0.591 4.932 4.340 0.002 0.000 0.287 140 L C -0.844 176.183 176.870 0.262 0.000 1.023 140 L CA -0.150 54.918 54.840 0.381 0.000 0.819 140 L CB 0.386 42.645 42.059 0.334 0.000 1.212 140 L HN 0.637 nan 8.230 nan 0.000 0.420 141 F N 5.069 124.878 119.950 -0.235 0.000 2.361 141 F HA 0.660 5.188 4.527 0.002 0.000 0.364 141 F C -0.059 175.783 175.800 0.071 0.000 1.120 141 F CA -0.269 57.460 58.000 -0.451 0.000 1.102 141 F CB 0.901 39.036 39.000 -1.441 0.000 1.183 141 F HN 0.578 nan 8.300 nan 0.000 0.476 142 T N 3.338 117.941 114.554 0.081 0.000 2.838 142 T HA 0.373 4.724 4.350 0.002 0.000 0.292 142 T C -0.520 174.094 174.700 -0.143 0.000 1.113 142 T CA -0.289 61.769 62.100 -0.071 0.000 1.008 142 T CB 1.093 70.016 68.868 0.091 0.000 1.259 142 T HN 0.549 nan 8.240 nan 0.000 0.520 143 D N -0.139 120.073 120.400 -0.313 0.000 3.077 143 D HA -0.148 4.493 4.640 0.002 0.000 0.217 143 D C 0.033 176.202 176.300 -0.219 0.000 1.162 143 D CA 1.397 55.278 54.000 -0.198 0.000 0.943 143 D CB -2.059 38.774 40.800 0.056 0.000 1.122 143 D HN 0.536 nan 8.370 nan 0.000 0.413 144 F N 1.091 120.863 119.950 -0.296 0.000 2.406 144 F HA 0.425 4.953 4.527 0.002 0.000 0.327 144 F C 0.996 176.662 175.800 -0.224 0.000 1.153 144 F CA -1.315 56.524 58.000 -0.267 0.000 1.218 144 F CB 0.472 39.199 39.000 -0.454 0.000 1.215 144 F HN -0.212 nan 8.300 nan 0.000 0.570 145 D N 0.299 120.720 120.400 0.034 0.000 2.344 145 D HA 0.091 4.732 4.640 0.002 0.000 0.244 145 D C 0.802 177.083 176.300 -0.033 0.000 1.134 145 D CA -0.521 53.437 54.000 -0.069 0.000 0.930 145 D CB 1.221 41.996 40.800 -0.041 0.000 1.175 145 D HN 0.579 nan 8.370 nan 0.000 0.437 146 S N 0.230 115.825 115.700 -0.176 0.000 2.420 146 S HA -0.189 4.282 4.470 0.002 0.000 0.237 146 S C 1.594 175.985 174.600 -0.347 0.000 1.023 146 S CA 1.024 58.989 58.200 -0.392 0.000 0.991 146 S CB -0.188 62.689 63.200 -0.538 0.000 0.792 146 S HN 0.510 nan 8.310 nan 0.000 0.488 147 Q N 1.076 120.820 119.800 -0.092 0.000 2.369 147 Q HA 0.068 4.409 4.340 0.002 0.000 0.206 147 Q C 0.639 176.667 176.000 0.047 0.000 0.963 147 Q CA 0.538 56.350 55.803 0.015 0.000 0.894 147 Q CB -0.973 27.797 28.738 0.053 0.000 0.965 147 Q HN 0.507 nan 8.270 nan 0.000 0.475 148 T N 2.158 116.748 114.554 0.061 0.000 2.919 148 T HA 0.189 4.540 4.350 0.002 0.000 0.302 148 T C 0.353 175.066 174.700 0.021 0.000 1.031 148 T CA -0.347 61.776 62.100 0.039 0.000 1.127 148 T CB 0.736 69.604 68.868 -0.000 0.000 0.952 148 T HN 0.052 nan 8.240 nan 0.000 0.540 149 N N 1.541 120.250 118.700 0.015 0.000 2.399 149 N HA 0.452 5.194 4.740 0.002 0.000 0.295 149 N C -0.594 174.924 175.510 0.012 0.000 1.048 149 N CA -0.526 52.545 53.050 0.034 0.000 0.886 149 N CB 2.169 40.689 38.487 0.054 0.000 1.185 149 N HN 0.491 nan 8.380 nan 0.000 0.487 150 V N -0.040 119.898 119.914 0.040 0.000 2.350 150 V HA 0.438 4.559 4.120 0.002 0.000 0.276 150 V C 0.636 176.788 176.094 0.097 0.000 1.028 150 V CA -0.785 61.567 62.300 0.086 0.000 0.860 150 V CB 0.857 32.765 31.823 0.142 0.000 0.990 150 V HN 0.453 nan 8.190 nan 0.000 0.453 151 S N 3.646 119.395 115.700 0.080 0.000 2.614 151 S HA 0.273 4.744 4.470 0.002 0.000 0.265 151 S C 0.220 174.850 174.600 0.051 0.000 1.303 151 S CA -0.511 57.721 58.200 0.053 0.000 1.000 151 S CB 0.671 63.888 63.200 0.028 0.000 0.935 151 S HN 0.848 nan 8.310 nan 0.000 0.551 152 Q N 1.594 121.412 119.800 0.030 0.000 2.474 152 Q HA 0.090 4.431 4.340 0.002 0.000 0.256 152 Q C 0.314 176.301 176.000 -0.021 0.000 1.048 152 Q CA 0.065 55.876 55.803 0.013 0.000 0.922 152 Q CB 0.721 29.463 28.738 0.008 0.000 1.288 152 Q HN 0.842 nan 8.270 nan 0.000 0.484 153 S N 1.484 117.156 115.700 -0.047 0.000 2.528 153 S HA 0.264 4.735 4.470 0.002 0.000 0.277 153 S C -0.015 174.528 174.600 -0.093 0.000 1.297 153 S CA -0.536 57.605 58.200 -0.098 0.000 1.052 153 S CB 1.044 64.148 63.200 -0.160 0.000 0.917 153 S HN 0.334 nan 8.310 nan 0.000 0.492 154 K N 1.335 121.679 120.400 -0.093 0.000 2.127 154 K HA 0.250 4.571 4.320 0.002 0.000 0.240 154 K C 0.721 177.256 176.600 -0.108 0.000 1.024 154 K CA 0.191 56.429 56.287 -0.081 0.000 0.918 154 K CB 0.232 32.695 32.500 -0.062 0.000 1.108 154 K HN 0.928 nan 8.250 nan 0.000 0.485 155 D N -1.206 119.141 120.400 -0.089 0.000 2.729 155 D HA -0.328 4.313 4.640 0.002 0.000 0.190 155 D C -0.010 176.211 176.300 -0.131 0.000 1.089 155 D CA 1.823 55.763 54.000 -0.099 0.000 1.041 155 D CB -1.171 39.571 40.800 -0.096 0.000 1.112 155 D HN 0.480 nan 8.370 nan 0.000 0.413 156 S N -1.569 114.031 115.700 -0.167 0.000 3.011 156 S HA -0.308 4.163 4.470 0.002 0.000 0.278 156 S C 0.454 174.859 174.600 -0.324 0.000 1.300 156 S CA 1.368 59.450 58.200 -0.198 0.000 1.248 156 S CB -1.493 61.645 63.200 -0.103 0.000 1.517 156 S HN 0.696 nan 8.310 nan 0.000 0.685 157 D N 0.260 120.449 120.400 -0.352 0.000 2.339 157 D HA 0.306 4.947 4.640 0.002 0.000 0.217 157 D C 0.120 175.975 176.300 -0.742 0.000 1.050 157 D CA 0.379 54.107 54.000 -0.454 0.000 0.856 157 D CB 0.501 41.138 40.800 -0.271 0.000 0.922 157 D HN 0.352 nan 8.370 nan 0.000 0.518 158 V N 0.619 120.079 119.914 -0.757 0.000 2.769 158 V HA 0.384 4.505 4.120 0.002 0.000 0.312 158 V C -1.078 174.464 176.094 -0.920 0.000 1.061 158 V CA -0.933 60.878 62.300 -0.816 0.000 0.931 158 V CB 1.642 33.248 31.823 -0.362 0.000 1.010 158 V HN -0.075 nan 8.190 nan 0.000 0.433 159 Y N 3.744 123.678 120.300 -0.611 0.000 2.331 159 Y HA 0.703 5.254 4.550 0.002 0.000 0.334 159 Y C -0.110 175.484 175.900 -0.509 0.000 0.960 159 Y CA -0.938 56.739 58.100 -0.705 0.000 1.130 159 Y CB 1.510 39.154 38.460 -1.361 0.000 1.164 159 Y HN 0.375 nan 8.280 nan 0.000 0.458 160 I N 3.703 124.196 120.570 -0.127 0.000 2.447 160 I HA 0.310 4.481 4.170 0.002 0.000 0.287 160 I C -0.091 176.094 176.117 0.113 0.000 1.023 160 I CA -0.807 60.497 61.300 0.006 0.000 1.083 160 I CB 2.042 40.030 38.000 -0.020 0.000 1.245 160 I HN 0.663 nan 8.210 nan 0.000 0.434 161 T N 0.548 115.244 114.554 0.237 0.000 2.882 161 T HA 0.238 4.589 4.350 0.002 0.000 0.287 161 T C -0.094 174.749 174.700 0.238 0.000 1.014 161 T CA -0.731 61.516 62.100 0.245 0.000 1.049 161 T CB 1.693 70.748 68.868 0.311 0.000 1.001 161 T HN 0.375 nan 8.240 nan 0.000 0.525 162 D N 0.761 121.276 120.400 0.192 0.000 2.357 162 D HA 0.136 4.777 4.640 0.002 0.000 0.242 162 D C 0.471 176.895 176.300 0.206 0.000 1.153 162 D CA -0.503 53.606 54.000 0.182 0.000 0.918 162 D CB 0.744 41.631 40.800 0.144 0.000 1.181 162 D HN 0.695 nan 8.370 nan 0.000 0.435 163 K N 0.079 120.607 120.400 0.213 0.000 2.440 163 K HA 0.178 4.499 4.320 0.002 0.000 0.270 163 K C -0.474 176.226 176.600 0.167 0.000 0.980 163 K CA -0.466 55.966 56.287 0.242 0.000 0.953 163 K CB 0.425 33.105 32.500 0.300 0.000 0.925 163 K HN 0.274 nan 8.250 nan 0.000 0.497 164 C N 1.964 121.335 119.300 0.119 0.000 2.701 164 C HA 0.396 4.857 4.460 0.002 0.000 0.336 164 C C -1.157 173.832 174.990 -0.001 0.000 1.123 164 C CA -0.614 58.447 59.018 0.071 0.000 1.326 164 C CB 1.303 29.094 27.740 0.086 0.000 1.833 164 C HN 0.646 nan 8.230 nan 0.000 0.473 165 V N 6.991 126.904 119.914 -0.003 0.000 2.347 165 V HA 0.480 4.601 4.120 0.002 0.000 0.280 165 V C -0.054 176.019 176.094 -0.036 0.000 1.021 165 V CA -0.305 61.964 62.300 -0.051 0.000 0.847 165 V CB 0.986 32.789 31.823 -0.032 0.000 0.990 165 V HN 0.766 nan 8.190 nan 0.000 0.444 166 L N 2.014 123.203 121.223 -0.058 0.000 2.331 166 L HA 0.914 5.255 4.340 0.002 0.000 0.275 166 L C -0.566 176.278 176.870 -0.042 0.000 1.022 166 L CA -0.291 54.532 54.840 -0.028 0.000 0.812 166 L CB 1.468 43.525 42.059 -0.003 0.000 1.257 166 L HN 0.455 nan 8.230 nan 0.000 0.435 167 D N 2.899 123.292 120.400 -0.013 0.000 2.408 167 D HA 0.475 5.116 4.640 0.002 0.000 0.243 167 D C -1.000 175.321 176.300 0.035 0.000 1.075 167 D CA -0.271 53.726 54.000 -0.006 0.000 0.832 167 D CB 1.378 42.173 40.800 -0.008 0.000 1.162 167 D HN 0.678 nan 8.370 nan 0.000 0.515 168 M N 4.222 123.870 119.600 0.080 0.000 2.151 168 M HA 0.321 4.802 4.480 0.002 0.000 0.349 168 M C 1.421 177.764 176.300 0.073 0.000 1.284 168 M CA -0.373 54.981 55.300 0.090 0.000 1.173 168 M CB 1.256 33.942 32.600 0.142 0.000 1.469 168 M HN 0.310 nan 8.290 nan 0.000 0.439 169 R N 0.499 121.025 120.500 0.044 0.000 2.075 169 R HA -0.084 4.257 4.340 0.002 0.000 0.230 169 R C 2.119 178.440 176.300 0.035 0.000 1.140 169 R CA 1.720 57.841 56.100 0.035 0.000 0.928 169 R CB -0.316 29.998 30.300 0.024 0.000 0.834 169 R HN 0.605 nan 8.270 nan 0.000 0.429 170 S N 0.519 116.236 115.700 0.028 0.000 2.370 170 S HA -0.158 4.313 4.470 0.002 0.000 0.226 170 S C 1.791 176.408 174.600 0.027 0.000 1.033 170 S CA 1.312 59.525 58.200 0.022 0.000 1.011 170 S CB -0.096 63.112 63.200 0.013 0.000 0.852 170 S HN 0.270 nan 8.310 nan 0.000 0.457 171 M N 0.747 120.370 119.600 0.037 0.000 2.595 171 M HA -0.006 4.475 4.480 0.002 0.000 0.248 171 M C 0.001 176.354 176.300 0.087 0.000 1.119 171 M CA 0.468 55.794 55.300 0.043 0.000 1.079 171 M CB -0.048 32.565 32.600 0.022 0.000 1.472 171 M HN 0.103 nan 8.290 nan 0.000 0.501 172 D N 0.767 121.220 120.400 0.087 0.000 2.697 172 D HA -0.264 4.377 4.640 0.002 0.000 0.238 172 D C -1.230 175.157 176.300 0.145 0.000 1.152 172 D CA 0.628 54.680 54.000 0.086 0.000 0.666 172 D CB -1.065 39.770 40.800 0.060 0.000 1.037 172 D HN 0.384 nan 8.370 nan 0.000 0.423 173 F N 0.691 120.626 119.950 -0.025 0.000 2.547 173 F HA 0.524 5.052 4.527 0.002 0.000 0.316 173 F C -0.638 175.134 175.800 -0.046 0.000 1.121 173 F CA -0.793 57.184 58.000 -0.039 0.000 0.911 173 F CB 1.201 40.176 39.000 -0.043 0.000 1.179 173 F HN -0.172 nan 8.300 nan 0.000 0.443 174 K N 3.571 123.511 120.400 -0.767 0.000 2.267 174 K HA 0.793 5.114 4.320 0.002 0.000 0.246 174 K C -1.236 174.788 176.600 -0.960 0.000 0.954 174 K CA -0.981 54.937 56.287 -0.615 0.000 0.824 174 K CB 2.176 34.472 32.500 -0.339 0.000 1.167 174 K HN 0.702 nan 8.250 nan 0.000 0.431 175 S N 0.743 116.116 115.700 -0.545 0.000 2.537 175 S HA 0.382 4.853 4.470 0.002 0.000 0.271 175 S C -1.128 173.241 174.600 -0.386 0.000 1.148 175 S CA -1.195 56.720 58.200 -0.476 0.000 0.868 175 S CB 1.113 64.158 63.200 -0.259 0.000 1.115 175 S HN 0.527 nan 8.310 nan 0.000 0.461 176 N N 1.458 119.809 118.700 -0.581 0.000 2.495 176 N HA 0.767 5.508 4.740 0.002 0.000 0.280 176 N C -0.690 174.369 175.510 -0.753 0.000 1.168 176 N CA -0.469 52.168 53.050 -0.689 0.000 0.978 176 N CB 1.631 39.489 38.487 -1.048 0.000 1.191 176 N HN 0.994 nan 8.380 nan 0.000 0.497 177 S N -1.634 113.865 115.700 -0.334 0.000 2.548 177 S HA 0.740 5.211 4.470 0.002 0.000 0.278 177 S C -1.399 173.329 174.600 0.212 0.000 1.150 177 S CA -1.079 57.099 58.200 -0.036 0.000 0.907 177 S CB 1.254 64.451 63.200 -0.005 0.000 1.108 177 S HN 0.748 nan 8.310 nan 0.000 0.459 178 A N 1.833 124.834 122.820 0.302 0.000 2.374 178 A HA 0.904 5.226 4.320 0.002 0.000 0.317 178 A C -0.894 176.985 177.584 0.492 0.000 1.094 178 A CA -0.927 51.337 52.037 0.378 0.000 0.765 178 A CB 1.672 20.928 19.000 0.426 0.000 1.268 178 A HN 1.228 nan 8.150 nan 0.000 0.438 179 V N 0.735 120.988 119.914 0.564 0.000 2.495 179 V HA 0.766 4.887 4.120 0.002 0.000 0.298 179 V C 0.221 176.712 176.094 0.662 0.000 1.031 179 V CA -0.187 62.495 62.300 0.636 0.000 0.871 179 V CB 1.457 33.571 31.823 0.485 0.000 0.988 179 V HN 1.346 nan 8.190 nan 0.000 0.432 180 A N 4.821 128.009 122.820 0.614 0.000 2.374 180 A HA 0.940 5.261 4.320 0.002 0.000 0.305 180 A C -1.324 176.580 177.584 0.534 0.000 1.053 180 A CA -0.566 51.628 52.037 0.262 0.000 0.726 180 A CB 1.204 19.932 19.000 -0.454 0.000 1.229 180 A HN 1.308 nan 8.150 nan 0.000 0.431 181 W N 1.496 122.928 121.300 0.219 0.000 3.167 181 W HA 0.808 5.469 4.660 0.002 0.000 0.324 181 W C -0.781 175.597 176.519 -0.235 0.000 1.230 181 W CA -0.506 56.931 57.345 0.153 0.000 1.184 181 W CB 1.070 30.631 29.460 0.169 0.000 1.414 181 W HN 1.026 nan 8.180 nan 0.000 0.551 182 S N 0.766 116.153 115.700 -0.521 0.000 2.588 182 S HA 0.347 4.818 4.470 0.002 0.000 0.269 182 S C -0.510 173.899 174.600 -0.319 0.000 1.157 182 S CA -0.478 57.254 58.200 -0.781 0.000 0.824 182 S CB 1.244 63.446 63.200 -1.664 0.000 1.126 182 S HN 0.638 nan 8.310 nan 0.000 0.464 183 N N 1.100 119.688 118.700 -0.187 0.000 2.402 183 N HA 0.161 4.902 4.740 0.002 0.000 0.174 183 N C -0.116 175.364 175.510 -0.050 0.000 1.027 183 N CA -0.063 52.964 53.050 -0.038 0.000 0.891 183 N CB -0.118 38.381 38.487 0.020 0.000 1.016 183 N HN 0.526 nan 8.380 nan 0.000 0.439 184 K N 1.667 121.996 120.400 -0.119 0.000 2.511 184 K HA -0.075 4.246 4.320 0.002 0.000 0.277 184 K C 0.909 177.535 176.600 0.043 0.000 1.025 184 K CA 0.176 56.433 56.287 -0.050 0.000 1.112 184 K CB 0.296 32.748 32.500 -0.080 0.000 0.859 184 K HN 0.242 nan 8.250 nan 0.000 0.485 185 S N 2.392 118.121 115.700 0.049 0.000 2.507 185 S HA -0.102 4.369 4.470 0.002 0.000 0.235 185 S C 0.502 175.157 174.600 0.091 0.000 0.988 185 S CA 0.902 59.145 58.200 0.073 0.000 0.944 185 S CB -0.026 63.202 63.200 0.047 0.000 0.762 185 S HN 0.681 nan 8.310 nan 0.000 0.526 186 D N 0.619 121.074 120.400 0.092 0.000 2.324 186 D HA 0.192 4.833 4.640 0.002 0.000 0.235 186 D C -0.546 175.844 176.300 0.151 0.000 1.095 186 D CA -0.002 54.051 54.000 0.089 0.000 0.871 186 D CB -0.377 40.458 40.800 0.058 0.000 0.906 186 D HN 0.495 nan 8.370 nan 0.000 0.522 187 F N 1.410 121.352 119.950 -0.014 0.000 2.375 187 F HA 0.408 4.936 4.527 0.002 0.000 0.362 187 F C 0.100 175.903 175.800 0.004 0.000 1.129 187 F CA -0.688 57.302 58.000 -0.015 0.000 1.154 187 F CB 0.581 39.577 39.000 -0.006 0.000 1.205 187 F HN -0.176 nan 8.300 nan 0.000 0.513 188 A N 4.210 126.843 122.820 -0.312 0.000 2.355 188 A HA 0.377 4.698 4.320 0.002 0.000 0.317 188 A C 0.173 177.494 177.584 -0.437 0.000 1.094 188 A CA -0.680 51.196 52.037 -0.269 0.000 0.764 188 A CB 0.736 19.657 19.000 -0.131 0.000 1.230 188 A HN 0.938 nan 8.150 nan 0.000 0.448 189 c N 1.794 120.218 118.600 -0.292 0.000 2.485 189 c HA 0.148 4.719 4.570 0.002 0.000 0.283 189 c C 2.622 176.627 174.090 -0.143 0.000 1.478 189 c CA 0.823 57.022 56.329 -0.217 0.000 1.741 189 c CB -2.090 40.400 42.510 -0.032 0.000 1.675 189 c HN 0.907 nan 8.230 nan 0.000 0.573 190 A N 2.623 125.351 122.820 -0.154 0.000 1.902 190 A HA -0.160 4.161 4.320 0.002 0.000 0.217 190 A C 1.878 179.391 177.584 -0.118 0.000 1.181 190 A CA 2.099 54.069 52.037 -0.112 0.000 0.623 190 A CB -0.278 18.666 19.000 -0.093 0.000 0.818 190 A HN 0.711 nan 8.150 nan 0.000 0.443 191 N N -1.604 117.004 118.700 -0.153 0.000 2.240 191 N HA 0.334 5.075 4.740 0.002 0.000 0.240 191 N C 0.935 176.344 175.510 -0.170 0.000 1.277 191 N CA 0.724 53.693 53.050 -0.135 0.000 0.873 191 N CB -0.118 38.306 38.487 -0.105 0.000 1.222 191 N HN 0.200 nan 8.380 nan 0.000 0.507 192 A N 0.520 123.189 122.820 -0.252 0.000 1.933 192 A HA 0.076 4.397 4.320 0.002 0.000 0.218 192 A C 0.358 177.702 177.584 -0.400 0.000 1.175 192 A CA 0.738 52.553 52.037 -0.371 0.000 0.628 192 A CB -0.641 18.017 19.000 -0.570 0.000 0.814 192 A HN 0.230 nan 8.150 nan 0.000 0.444 193 F N 1.223 121.064 119.950 -0.183 0.000 2.395 193 F HA 0.373 4.901 4.527 0.002 0.000 0.347 193 F C 0.233 175.890 175.800 -0.238 0.000 1.157 193 F CA -0.471 57.397 58.000 -0.220 0.000 1.272 193 F CB 0.172 38.924 39.000 -0.412 0.000 1.607 193 F HN 0.109 nan 8.300 nan 0.000 0.571 194 N N 0.000 118.671 118.700 -0.049 0.000 1.763 194 N HA 0.000 4.741 4.740 0.002 0.000 0.220 194 N CA 0.000 53.016 53.050 -0.056 0.000 0.885 194 N CB 0.000 38.445 38.487 -0.070 0.000 1.341 194 N HN 0.000 nan 8.380 nan 0.000 0.667