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 2cdy_1_B DATA FIRST_RESID -2 DATA SEQUENCE ALXAYTLPQL PYAYDALEPH IDARTMEIHH TKHHQTYVDN ANKALEXXEF DATA SEQUENCE ADLPVEQLIQ QLDRVPADKK GALRNNAGGH ANHSMFWQIM GQGQXXXXXN DATA SEQUENCE QPSGELLDAI NSAFGSFDAF KQKFEDAAKT RFGSGWAWLV VKDGKLDVVS DATA SEQUENCE TANQDNPLMG EAIAGVSGTP ILGVDVWEHA YYLNYQNRRP DYLAAFWNVV DATA SEQUENCE NWDEVSKRYA AAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 A HA 0.000 nan 4.320 nan 0.000 0.244 -2 A C 0.000 177.557 177.584 -0.046 0.000 1.274 -2 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 -2 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 2 Y N 0.854 121.148 120.300 -0.010 0.000 2.576 2 Y HA 0.686 5.236 4.550 -0.000 0.000 0.346 2 Y C 0.454 176.310 175.900 -0.074 0.000 1.018 2 Y CA -0.638 57.439 58.100 -0.038 0.000 1.050 2 Y CB 1.527 39.877 38.460 -0.183 0.000 1.280 2 Y HN 0.332 nan 8.280 nan 0.000 0.474 3 T N -1.203 113.436 114.554 0.141 0.000 2.916 3 T HA 0.593 4.943 4.350 -0.000 0.000 0.292 3 T C -1.130 173.571 174.700 0.002 0.000 1.064 3 T CA -0.940 61.186 62.100 0.043 0.000 1.011 3 T CB 1.674 70.574 68.868 0.054 0.000 1.152 3 T HN 0.508 nan 8.240 nan 0.000 0.510 4 L N 2.903 124.087 121.223 -0.066 0.000 2.418 4 L HA 0.425 4.765 4.340 -0.000 0.000 0.274 4 L C -2.256 174.634 176.870 0.033 0.000 1.135 4 L CA -1.333 53.426 54.840 -0.134 0.000 0.870 4 L CB -0.240 41.676 42.059 -0.238 0.000 1.154 4 L HN 0.507 nan 8.230 nan 0.000 0.462 5 P HA 0.120 nan 4.420 nan 0.000 0.272 5 P C -1.199 176.219 177.300 0.196 0.000 1.223 5 P CA -0.312 62.913 63.100 0.208 0.000 0.784 5 P CB 0.400 32.289 31.700 0.316 0.000 0.923 6 Q N 0.618 120.462 119.800 0.073 0.000 2.340 6 Q HA 0.283 4.623 4.340 -0.000 0.000 0.249 6 Q C -0.086 175.786 176.000 -0.214 0.000 0.957 6 Q CA -0.570 55.207 55.803 -0.042 0.000 0.882 6 Q CB 0.509 29.208 28.738 -0.065 0.000 1.235 6 Q HN 0.378 nan 8.270 nan 0.000 0.439 7 L N 3.197 124.116 121.223 -0.507 0.000 2.439 7 L HA 0.088 4.428 4.340 -0.000 0.000 0.269 7 L C -1.427 175.057 176.870 -0.644 0.000 1.179 7 L CA -1.522 52.869 54.840 -0.747 0.000 0.828 7 L CB 0.078 41.508 42.059 -1.048 0.000 1.106 7 L HN 0.496 nan 8.230 nan 0.000 0.467 8 P HA -0.028 nan 4.420 nan 0.000 0.239 8 P C -1.244 175.857 177.300 -0.332 0.000 1.184 8 P CA 0.885 63.723 63.100 -0.437 0.000 0.760 8 P CB -0.027 31.547 31.700 -0.210 0.000 0.884 9 Y N -3.983 116.238 120.300 -0.131 0.000 2.725 9 Y HA 0.722 5.272 4.550 -0.000 0.000 0.333 9 Y C -0.417 175.359 175.900 -0.206 0.000 1.242 9 Y CA -2.812 55.214 58.100 -0.123 0.000 1.059 9 Y CB 0.035 38.452 38.460 -0.072 0.000 1.306 9 Y HN -0.218 nan 8.280 nan 0.000 0.454 10 A N 0.101 122.968 122.820 0.078 0.000 2.366 10 A HA 0.348 4.668 4.320 -0.000 0.000 0.249 10 A C -0.057 177.546 177.584 0.031 0.000 1.084 10 A CA -0.308 51.693 52.037 -0.060 0.000 0.794 10 A CB -0.262 18.735 19.000 -0.006 0.000 1.034 10 A HN 0.802 nan 8.150 nan 0.000 0.491 11 Y N 0.418 120.760 120.300 0.070 0.000 2.256 11 Y HA -0.177 4.373 4.550 0.000 0.000 0.288 11 Y C 2.114 178.062 175.900 0.080 0.000 1.155 11 Y CA 1.977 60.119 58.100 0.070 0.000 1.203 11 Y CB -0.187 38.297 38.460 0.040 0.000 0.980 11 Y HN 0.799 nan 8.280 nan 0.000 0.530 12 D N -0.997 119.517 120.400 0.190 0.000 2.328 12 D HA 0.104 4.744 4.640 -0.000 0.000 0.221 12 D C 1.734 178.074 176.300 0.067 0.000 1.072 12 D CA 0.695 54.766 54.000 0.118 0.000 0.850 12 D CB 0.027 40.880 40.800 0.088 0.000 0.922 12 D HN 0.280 nan 8.370 nan 0.000 0.516 13 A N 0.946 123.800 122.820 0.057 0.000 2.015 13 A HA 0.012 4.332 4.320 -0.000 0.000 0.219 13 A C 2.223 179.767 177.584 -0.067 0.000 1.163 13 A CA 0.472 52.500 52.037 -0.016 0.000 0.646 13 A CB -0.429 18.548 19.000 -0.037 0.000 0.806 13 A HN 0.317 nan 8.150 nan 0.000 0.448 14 L N 0.106 121.297 121.223 -0.052 0.000 2.628 14 L HA 0.109 4.449 4.340 -0.000 0.000 0.229 14 L C 0.036 176.960 176.870 0.089 0.000 1.137 14 L CA -0.349 54.494 54.840 0.005 0.000 0.909 14 L CB -0.299 41.759 42.059 -0.002 0.000 1.137 14 L HN 0.268 nan 8.230 nan 0.000 0.470 15 E N 2.121 122.336 120.200 0.024 0.000 2.415 15 E HA 0.001 4.351 4.350 -0.000 0.000 0.262 15 E C -1.449 175.018 176.600 -0.221 0.000 1.038 15 E CA -0.955 55.418 56.400 -0.045 0.000 0.921 15 E CB 0.641 30.326 29.700 -0.025 0.000 0.950 15 E HN 0.037 nan 8.360 nan 0.000 0.438 16 P HA 0.040 nan 4.420 nan 0.000 0.257 16 P C 0.341 177.572 177.300 -0.115 0.000 1.281 16 P CA 0.579 63.556 63.100 -0.204 0.000 0.826 16 P CB 0.132 31.724 31.700 -0.180 0.000 1.237 17 H N 0.212 119.364 119.070 0.135 0.000 2.326 17 H HA 0.120 4.676 4.556 -0.000 0.000 0.301 17 H C 0.962 176.493 175.328 0.338 0.000 1.081 17 H CA 0.756 56.939 56.048 0.225 0.000 1.334 17 H CB -0.126 29.724 29.762 0.146 0.000 1.385 17 H HN 0.136 nan 8.280 nan 0.000 0.504 18 I N 2.352 123.137 120.570 0.359 0.000 2.498 18 I HA 0.102 4.272 4.170 -0.000 0.000 0.290 18 I C -0.694 175.553 176.117 0.216 0.000 1.032 18 I CA -1.085 60.430 61.300 0.358 0.000 1.073 18 I CB 1.920 40.167 38.000 0.413 0.000 1.251 18 I HN 0.228 nan 8.210 nan 0.000 0.426 19 D N 5.625 126.128 120.400 0.172 0.000 2.341 19 D HA 0.136 4.776 4.640 -0.000 0.000 0.245 19 D C 0.887 177.264 176.300 0.128 0.000 1.106 19 D CA -0.412 53.648 54.000 0.100 0.000 0.905 19 D CB 1.969 42.795 40.800 0.043 0.000 1.202 19 D HN 0.596 nan 8.370 nan 0.000 0.426 20 A N 2.666 125.546 122.820 0.100 0.000 1.933 20 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 20 A C 2.260 179.886 177.584 0.070 0.000 1.175 20 A CA 1.630 53.739 52.037 0.119 0.000 0.628 20 A CB -0.606 18.456 19.000 0.104 0.000 0.814 20 A HN 0.729 nan 8.150 nan 0.000 0.444 21 R N -0.968 119.558 120.500 0.043 0.000 2.081 21 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 21 R C 2.161 178.481 176.300 0.033 0.000 1.131 21 R CA 2.002 58.107 56.100 0.009 0.000 0.960 21 R CB -0.543 29.765 30.300 0.013 0.000 0.856 21 R HN 0.487 nan 8.270 nan 0.000 0.436 22 T N 1.158 115.770 114.554 0.097 0.000 2.708 22 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 22 T C 1.834 176.686 174.700 0.253 0.000 1.037 22 T CA 1.414 63.615 62.100 0.168 0.000 1.146 22 T CB -0.054 68.933 68.868 0.199 0.000 0.865 22 T HN 0.156 nan 8.240 nan 0.000 0.435 23 M N 1.019 120.769 119.600 0.251 0.000 2.106 23 M HA -0.116 4.364 4.480 -0.000 0.000 0.259 23 M C 2.305 178.653 176.300 0.080 0.000 1.068 23 M CA 1.609 57.082 55.300 0.289 0.000 1.100 23 M CB -1.077 31.723 32.600 0.334 0.000 1.351 23 M HN 0.383 nan 8.290 nan 0.000 0.404 24 E N 0.628 120.673 120.200 -0.259 0.000 2.028 24 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 24 E C 2.018 178.496 176.600 -0.203 0.000 0.988 24 E CA 1.122 57.105 56.400 -0.696 0.000 0.799 24 E CB -0.025 29.180 29.700 -0.825 0.000 0.755 24 E HN 0.472 nan 8.360 nan 0.000 0.447 25 I N 0.221 120.764 120.570 -0.044 0.000 2.179 25 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 25 I C 2.584 178.837 176.117 0.227 0.000 1.088 25 I CA 1.586 62.911 61.300 0.042 0.000 1.357 25 I CB -0.539 37.497 38.000 0.060 0.000 1.051 25 I HN 0.323 nan 8.210 nan 0.000 0.409 26 H N -0.588 118.631 119.070 0.249 0.000 2.353 26 H HA -0.290 4.266 4.556 0.000 0.000 0.298 26 H C 2.403 178.021 175.328 0.482 0.000 1.103 26 H CA 1.989 58.286 56.048 0.415 0.000 1.293 26 H CB 0.170 30.268 29.762 0.560 0.000 1.372 26 H HN 0.342 nan 8.280 nan 0.000 0.501 27 H N -0.361 118.869 119.070 0.266 0.000 2.294 27 H HA -0.067 4.489 4.556 0.000 0.000 0.306 27 H C 2.516 177.913 175.328 0.115 0.000 1.065 27 H CA 2.351 58.472 56.048 0.122 0.000 1.343 27 H CB -0.453 29.211 29.762 -0.164 0.000 1.396 27 H HN 0.399 nan 8.280 nan 0.000 0.506 28 T N -2.205 112.315 114.554 -0.058 0.000 3.023 28 T HA 0.029 4.379 4.350 -0.000 0.000 0.266 28 T C 1.634 176.252 174.700 -0.138 0.000 1.093 28 T CA 0.934 62.942 62.100 -0.154 0.000 1.129 28 T CB 0.175 68.979 68.868 -0.107 0.000 0.899 28 T HN 0.046 nan 8.240 nan 0.000 0.491 29 K N -0.091 120.241 120.400 -0.114 0.000 2.267 29 K HA 0.325 4.645 4.320 -0.000 0.000 0.213 29 K C 2.400 178.832 176.600 -0.279 0.000 1.060 29 K CA 0.612 56.766 56.287 -0.223 0.000 0.935 29 K CB -0.570 31.743 32.500 -0.312 0.000 1.096 29 K HN 0.335 nan 8.250 nan 0.000 0.468 30 H N -0.544 118.434 119.070 -0.154 0.000 2.333 30 H HA -0.051 4.505 4.556 -0.000 0.000 0.302 30 H C 2.056 177.184 175.328 -0.333 0.000 1.075 30 H CA 1.777 57.625 56.048 -0.333 0.000 1.348 30 H CB -0.107 29.437 29.762 -0.363 0.000 1.393 30 H HN 0.382 nan 8.280 nan 0.000 0.509 31 H N 0.432 119.487 119.070 -0.025 0.000 2.357 31 H HA -0.156 4.400 4.556 -0.000 0.000 0.301 31 H C 2.511 177.854 175.328 0.024 0.000 1.082 31 H CA 1.095 57.194 56.048 0.086 0.000 1.342 31 H CB 0.479 30.447 29.762 0.342 0.000 1.389 31 H HN 0.147 nan 8.280 nan 0.000 0.511 32 Q N 0.301 120.096 119.800 -0.009 0.000 2.077 32 Q HA -0.142 4.198 4.340 -0.000 0.000 0.206 32 Q C 2.235 178.181 176.000 -0.090 0.000 0.989 32 Q CA 2.574 58.309 55.803 -0.113 0.000 0.853 32 Q CB -0.531 28.116 28.738 -0.151 0.000 0.907 32 Q HN 0.400 nan 8.270 nan 0.000 0.418 33 T N -0.158 114.299 114.554 -0.162 0.000 2.746 33 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 33 T C 1.267 175.904 174.700 -0.105 0.000 1.039 33 T CA 1.559 63.542 62.100 -0.194 0.000 1.142 33 T CB -0.480 68.185 68.868 -0.337 0.000 0.866 33 T HN 0.327 nan 8.240 nan 0.000 0.444 34 Y N 1.115 121.446 120.300 0.053 0.000 2.181 34 Y HA -0.085 4.465 4.550 -0.000 0.000 0.288 34 Y C 2.595 178.544 175.900 0.082 0.000 1.146 34 Y CA -0.181 57.975 58.100 0.094 0.000 1.164 34 Y CB -1.295 37.253 38.460 0.147 0.000 0.982 34 Y HN 0.011 nan 8.280 nan 0.000 0.515 35 V N 0.314 120.334 119.914 0.177 0.000 2.255 35 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 35 V C 2.002 178.122 176.094 0.042 0.000 1.051 35 V CA 2.222 64.522 62.300 0.001 0.000 1.018 35 V CB -0.654 31.084 31.823 -0.141 0.000 0.641 35 V HN 0.310 nan 8.190 nan 0.000 0.445 36 D N 0.289 120.697 120.400 0.013 0.000 2.116 36 D HA -0.158 4.482 4.640 -0.000 0.000 0.193 36 D C 2.034 178.353 176.300 0.031 0.000 0.998 36 D CA 1.433 55.435 54.000 0.003 0.000 0.836 36 D CB -0.483 40.302 40.800 -0.024 0.000 0.951 36 D HN 0.369 nan 8.370 nan 0.000 0.449 37 N N 0.200 118.935 118.700 0.059 0.000 2.331 37 N HA -0.011 4.729 4.740 -0.000 0.000 0.180 37 N C 1.628 177.201 175.510 0.104 0.000 1.019 37 N CA 0.922 54.018 53.050 0.077 0.000 0.881 37 N CB -0.198 38.348 38.487 0.098 0.000 0.972 37 N HN 0.123 nan 8.380 nan 0.000 0.435 38 A N 1.444 124.352 122.820 0.148 0.000 1.873 38 A HA -0.110 4.210 4.320 -0.000 0.000 0.215 38 A C 2.051 179.700 177.584 0.109 0.000 1.186 38 A CA 1.198 53.344 52.037 0.181 0.000 0.616 38 A CB -0.443 18.745 19.000 0.313 0.000 0.823 38 A HN 0.190 nan 8.150 nan 0.000 0.442 39 N N 0.246 118.986 118.700 0.066 0.000 2.069 39 N HA -0.194 4.546 4.740 -0.000 0.000 0.191 39 N C 1.979 177.483 175.510 -0.010 0.000 1.031 39 N CA 2.441 55.479 53.050 -0.021 0.000 0.852 39 N CB -0.653 37.818 38.487 -0.028 0.000 1.018 39 N HN 0.618 nan 8.380 nan 0.000 0.423 40 K N 1.050 121.457 120.400 0.011 0.000 2.074 40 K HA 0.040 4.360 4.320 -0.000 0.000 0.209 40 K C 2.157 178.768 176.600 0.018 0.000 1.048 40 K CA 1.755 58.049 56.287 0.012 0.000 0.926 40 K CB -1.200 31.311 32.500 0.018 0.000 0.713 40 K HN 0.363 nan 8.250 nan 0.000 0.444 41 A N 0.123 122.962 122.820 0.031 0.000 2.066 41 A HA 0.237 4.557 4.320 -0.000 0.000 0.218 41 A C 2.270 179.870 177.584 0.027 0.000 1.157 41 A CA 1.159 53.214 52.037 0.031 0.000 0.670 41 A CB -0.111 18.914 19.000 0.042 0.000 0.804 41 A HN 0.421 nan 8.150 nan 0.000 0.453 42 L N -0.516 120.719 121.223 0.020 0.000 2.446 42 L HA 0.065 4.405 4.340 -0.000 0.000 0.219 42 L C 1.014 177.896 176.870 0.020 0.000 1.116 42 L CA -0.124 54.729 54.840 0.022 0.000 0.844 42 L CB -0.231 41.810 42.059 -0.031 0.000 0.970 42 L HN 0.394 nan 8.230 nan 0.000 0.457 47 F N -0.563 119.384 119.950 -0.005 0.000 2.724 47 F HA 0.558 5.085 4.527 -0.000 0.000 0.310 47 F C 2.238 178.028 175.800 -0.017 0.000 1.107 47 F CA 0.583 58.586 58.000 0.004 0.000 1.218 47 F CB 1.425 40.438 39.000 0.021 0.000 1.042 47 F HN 0.338 nan 8.300 nan 0.000 0.540 48 A N -0.445 122.419 122.820 0.073 0.000 2.167 48 A HA -0.062 4.258 4.320 -0.000 0.000 0.214 48 A C 1.670 179.222 177.584 -0.053 0.000 1.151 48 A CA 1.270 53.283 52.037 -0.040 0.000 0.735 48 A CB -0.312 18.652 19.000 -0.061 0.000 0.802 48 A HN 0.172 nan 8.150 nan 0.000 0.467 49 D N -0.675 119.722 120.400 -0.005 0.000 2.354 49 D HA 0.131 4.771 4.640 -0.000 0.000 0.209 49 D C -0.135 176.199 176.300 0.056 0.000 1.015 49 D CA 0.199 54.204 54.000 0.007 0.000 0.867 49 D CB 0.129 40.922 40.800 -0.012 0.000 0.933 49 D HN 0.242 nan 8.370 nan 0.000 0.520 50 L N 1.778 123.062 121.223 0.102 0.000 2.371 50 L HA 0.271 4.611 4.340 -0.000 0.000 0.272 50 L C -2.039 174.975 176.870 0.239 0.000 1.124 50 L CA -1.584 53.347 54.840 0.151 0.000 0.816 50 L CB -0.119 42.049 42.059 0.181 0.000 1.129 50 L HN -0.267 nan 8.230 nan 0.000 0.448 51 P HA -0.011 nan 4.420 nan 0.000 0.268 51 P C 0.955 178.367 177.300 0.186 0.000 1.204 51 P CA -0.097 63.126 63.100 0.205 0.000 0.768 51 P CB 0.751 32.515 31.700 0.107 0.000 0.842 52 V N 3.812 123.799 119.914 0.123 0.000 2.380 52 V HA -0.275 3.845 4.120 -0.000 0.000 0.251 52 V C 2.071 178.147 176.094 -0.031 0.000 1.063 52 V CA 2.379 64.672 62.300 -0.013 0.000 1.055 52 V CB -0.894 30.699 31.823 -0.383 0.000 0.657 52 V HN 0.699 nan 8.190 nan 0.000 0.455 53 E N -0.477 119.688 120.200 -0.059 0.000 2.209 53 E HA -0.332 4.018 4.350 -0.000 0.000 0.196 53 E C 1.968 178.553 176.600 -0.026 0.000 0.993 53 E CA 1.936 58.296 56.400 -0.066 0.000 0.819 53 E CB -0.305 29.358 29.700 -0.062 0.000 0.745 53 E HN 0.681 nan 8.360 nan 0.000 0.477 54 Q N 0.377 120.190 119.800 0.023 0.000 2.259 54 Q HA 0.081 4.421 4.340 -0.000 0.000 0.201 54 Q C 2.094 178.136 176.000 0.070 0.000 0.938 54 Q CA 0.336 56.164 55.803 0.042 0.000 0.872 54 Q CB -0.165 28.609 28.738 0.060 0.000 0.971 54 Q HN 0.286 nan 8.270 nan 0.000 0.494 55 L N 1.077 122.367 121.223 0.112 0.000 2.043 55 L HA -0.150 4.190 4.340 -0.000 0.000 0.212 55 L C 1.883 178.790 176.870 0.061 0.000 1.075 55 L CA 2.005 56.929 54.840 0.140 0.000 0.752 55 L CB -0.670 41.519 42.059 0.217 0.000 0.891 55 L HN 0.532 nan 8.230 nan 0.000 0.432 56 I N -3.332 117.249 120.570 0.019 0.000 3.111 56 I HA -0.126 4.044 4.170 -0.000 0.000 0.272 56 I C 1.649 177.743 176.117 -0.038 0.000 1.268 56 I CA 0.795 62.080 61.300 -0.026 0.000 1.467 56 I CB -0.592 37.368 38.000 -0.067 0.000 1.087 56 I HN 0.373 nan 8.210 nan 0.000 0.467 57 Q N 1.044 120.832 119.800 -0.021 0.000 2.425 57 Q HA 0.095 4.435 4.340 -0.000 0.000 0.204 57 Q C 0.611 176.612 176.000 0.002 0.000 0.933 57 Q CA 0.350 56.141 55.803 -0.020 0.000 0.939 57 Q CB 0.228 28.956 28.738 -0.017 0.000 1.044 57 Q HN 0.673 nan 8.270 nan 0.000 0.513 58 Q N 0.235 120.046 119.800 0.018 0.000 2.233 58 Q HA 0.233 4.573 4.340 -0.000 0.000 0.340 58 Q C 0.819 176.801 176.000 -0.029 0.000 0.899 58 Q CA -0.145 55.680 55.803 0.036 0.000 1.139 58 Q CB 0.669 29.483 28.738 0.126 0.000 1.273 58 Q HN 0.297 nan 8.270 nan 0.000 0.431 59 L N 0.400 121.594 121.223 -0.048 0.000 2.217 59 L HA -0.149 4.191 4.340 -0.000 0.000 0.211 59 L C 1.560 178.385 176.870 -0.075 0.000 1.107 59 L CA 0.942 55.732 54.840 -0.084 0.000 0.783 59 L CB -0.230 41.794 42.059 -0.058 0.000 0.919 59 L HN 0.403 nan 8.230 nan 0.000 0.442 60 D N 0.094 120.472 120.400 -0.037 0.000 2.218 60 D HA -0.228 4.412 4.640 -0.000 0.000 0.204 60 D C 1.992 178.284 176.300 -0.012 0.000 0.976 60 D CA 1.195 55.184 54.000 -0.019 0.000 0.853 60 D CB -0.202 40.598 40.800 -0.001 0.000 0.939 60 D HN 0.202 nan 8.370 nan 0.000 0.481 61 R N 0.111 120.607 120.500 -0.007 0.000 2.280 61 R HA 0.179 4.519 4.340 -0.000 0.000 0.195 61 R C 0.511 176.801 176.300 -0.017 0.000 0.935 61 R CA 0.125 56.262 56.100 0.062 0.000 1.033 61 R CB 0.457 30.875 30.300 0.196 0.000 0.964 61 R HN 0.279 nan 8.270 nan 0.000 0.489 62 V N -0.268 119.467 119.914 -0.297 0.000 2.953 62 V HA 0.371 4.491 4.120 -0.000 0.000 0.304 62 V C -2.291 173.698 176.094 -0.175 0.000 1.073 62 V CA -2.525 59.460 62.300 -0.525 0.000 1.064 62 V CB 0.623 32.046 31.823 -0.666 0.000 1.047 62 V HN -0.092 nan 8.190 nan 0.000 0.478 63 P HA 0.170 nan 4.420 nan 0.000 0.265 63 P C 0.741 178.018 177.300 -0.037 0.000 1.187 63 P CA 0.679 63.766 63.100 -0.022 0.000 0.766 63 P CB 0.635 32.340 31.700 0.009 0.000 0.820 64 A N 3.718 126.530 122.820 -0.015 0.000 1.940 64 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 64 A C 1.718 179.296 177.584 -0.011 0.000 1.176 64 A CA 2.072 54.101 52.037 -0.013 0.000 0.631 64 A CB -1.105 17.894 19.000 -0.001 0.000 0.814 64 A HN 0.685 nan 8.150 nan 0.000 0.446 65 D N -1.056 119.342 120.400 -0.004 0.000 2.371 65 D HA -0.071 4.569 4.640 -0.000 0.000 0.221 65 D C 1.359 177.658 176.300 -0.001 0.000 0.986 65 D CA 1.099 55.100 54.000 0.002 0.000 0.899 65 D CB -0.122 40.683 40.800 0.008 0.000 0.902 65 D HN 0.383 nan 8.370 nan 0.000 0.530 66 K N -0.040 120.350 120.400 -0.016 0.000 2.355 66 K HA 0.130 4.450 4.320 -0.000 0.000 0.198 66 K C 1.881 178.462 176.600 -0.032 0.000 1.039 66 K CA -0.133 56.141 56.287 -0.021 0.000 1.075 66 K CB 0.476 32.953 32.500 -0.037 0.000 0.870 66 K HN -0.077 nan 8.250 nan 0.000 0.540 67 K N 0.144 120.521 120.400 -0.037 0.000 2.057 67 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 67 K C 1.820 178.413 176.600 -0.011 0.000 1.049 67 K CA 1.709 57.971 56.287 -0.042 0.000 0.931 67 K CB -0.191 32.287 32.500 -0.037 0.000 0.714 67 K HN 0.251 nan 8.250 nan 0.000 0.440 68 G N 0.458 109.262 108.800 0.007 0.000 2.421 68 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.216 68 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.216 68 G C 1.567 176.495 174.900 0.046 0.000 1.171 68 G CA 0.961 46.079 45.100 0.029 0.000 0.775 68 G HN 0.438 nan 8.290 nan 0.000 0.543 69 A N 0.179 123.026 122.820 0.045 0.000 1.969 69 A HA 0.195 4.515 4.320 -0.000 0.000 0.218 69 A C 2.410 180.036 177.584 0.070 0.000 1.169 69 A CA 1.071 53.147 52.037 0.066 0.000 0.635 69 A CB -0.264 18.770 19.000 0.057 0.000 0.810 69 A HN 0.363 nan 8.150 nan 0.000 0.445 70 L N -1.402 119.845 121.223 0.039 0.000 2.095 70 L HA -0.056 4.284 4.340 -0.000 0.000 0.204 70 L C 2.689 179.581 176.870 0.036 0.000 1.080 70 L CA 1.215 56.080 54.840 0.041 0.000 0.759 70 L CB -0.453 41.602 42.059 -0.006 0.000 0.914 70 L HN 0.458 nan 8.230 nan 0.000 0.439 71 R N 0.675 121.186 120.500 0.019 0.000 2.097 71 R HA -0.214 4.127 4.340 -0.000 0.000 0.236 71 R C 2.127 178.443 176.300 0.027 0.000 1.135 71 R CA 2.229 58.337 56.100 0.013 0.000 0.934 71 R CB -0.174 30.136 30.300 0.017 0.000 0.846 71 R HN 0.349 nan 8.270 nan 0.000 0.431 72 N N 0.387 119.126 118.700 0.064 0.000 2.084 72 N HA -0.126 4.614 4.740 -0.000 0.000 0.190 72 N C 1.318 176.854 175.510 0.042 0.000 1.030 72 N CA 1.514 54.620 53.050 0.094 0.000 0.849 72 N CB -0.401 38.184 38.487 0.164 0.000 1.012 72 N HN 0.387 nan 8.380 nan 0.000 0.423 73 N N 0.314 119.078 118.700 0.106 0.000 2.387 73 N HA 0.101 4.841 4.740 -0.000 0.000 0.176 73 N C 1.590 177.180 175.510 0.133 0.000 1.022 73 N CA 0.621 53.775 53.050 0.174 0.000 0.883 73 N CB 0.015 38.651 38.487 0.250 0.000 1.019 73 N HN 0.139 nan 8.380 nan 0.000 0.435 74 A N 1.186 124.077 122.820 0.119 0.000 1.930 74 A HA 0.053 4.373 4.320 -0.000 0.000 0.217 74 A C 2.316 179.903 177.584 0.004 0.000 1.175 74 A CA 1.794 53.901 52.037 0.118 0.000 0.627 74 A CB -1.128 17.951 19.000 0.132 0.000 0.815 74 A HN 0.321 nan 8.150 nan 0.000 0.443 75 G N -0.324 108.446 108.800 -0.049 0.000 2.446 75 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.217 75 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.217 75 G C 1.547 176.315 174.900 -0.221 0.000 1.168 75 G CA 1.286 46.307 45.100 -0.132 0.000 0.771 75 G HN 0.709 nan 8.290 nan 0.000 0.551 76 G N -0.258 108.354 108.800 -0.313 0.000 2.432 76 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.219 76 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.219 76 G C 1.616 176.432 174.900 -0.140 0.000 1.135 76 G CA 1.400 46.166 45.100 -0.556 0.000 0.767 76 G HN 0.566 nan 8.290 nan 0.000 0.550 77 H N 1.308 120.327 119.070 -0.086 0.000 2.326 77 H HA 0.159 4.715 4.556 -0.000 0.000 0.301 77 H C 2.617 177.927 175.328 -0.031 0.000 1.081 77 H CA 1.740 57.844 56.048 0.094 0.000 1.334 77 H CB -0.424 29.370 29.762 0.053 0.000 1.385 77 H HN 0.251 nan 8.280 nan 0.000 0.504 78 A N 0.625 123.287 122.820 -0.264 0.000 1.898 78 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 78 A C 2.271 179.653 177.584 -0.336 0.000 1.181 78 A CA 1.592 53.423 52.037 -0.344 0.000 0.620 78 A CB -0.428 18.410 19.000 -0.270 0.000 0.819 78 A HN 0.534 nan 8.150 nan 0.000 0.442 79 N N -0.168 118.280 118.700 -0.420 0.000 2.058 79 N HA -0.148 4.592 4.740 -0.000 0.000 0.191 79 N C 1.523 176.626 175.510 -0.679 0.000 1.037 79 N CA 1.972 54.594 53.050 -0.713 0.000 0.848 79 N CB -0.770 36.956 38.487 -1.270 0.000 1.021 79 N HN 0.726 nan 8.380 nan 0.000 0.422 80 H N -0.078 118.668 119.070 -0.540 0.000 2.423 80 H HA 0.159 4.715 4.556 -0.000 0.000 0.297 80 H C 2.122 176.979 175.328 -0.785 0.000 1.075 80 H CA 1.293 56.887 56.048 -0.757 0.000 1.342 80 H CB -0.074 29.078 29.762 -1.017 0.000 1.395 80 H HN 0.110 nan 8.280 nan 0.000 0.530 81 S N 0.405 115.959 115.700 -0.244 0.000 2.368 81 S HA -0.232 4.238 4.470 -0.000 0.000 0.225 81 S C 2.170 176.770 174.600 0.001 0.000 1.030 81 S CA 1.562 59.794 58.200 0.055 0.000 0.999 81 S CB -0.240 62.930 63.200 -0.050 0.000 0.844 81 S HN 0.488 nan 8.310 nan 0.000 0.459 82 M N 0.361 119.916 119.600 -0.076 0.000 2.132 82 M HA -0.069 4.411 4.480 -0.000 0.000 0.263 82 M C 1.901 178.249 176.300 0.080 0.000 1.065 82 M CA 1.526 56.835 55.300 0.016 0.000 1.122 82 M CB -0.330 32.286 32.600 0.026 0.000 1.365 82 M HN 0.239 nan 8.290 nan 0.000 0.411 83 F N 0.481 120.313 119.950 -0.197 0.000 2.095 83 F HA -0.189 4.338 4.527 0.000 0.000 0.298 83 F C 1.418 177.247 175.800 0.048 0.000 1.104 83 F CA 1.823 59.747 58.000 -0.125 0.000 1.232 83 F CB -0.893 37.921 39.000 -0.311 0.000 0.987 83 F HN 0.320 nan 8.300 nan 0.000 0.475 84 W N 0.253 121.640 121.300 0.146 0.000 2.363 84 W HA -0.185 4.475 4.660 -0.000 0.000 0.296 84 W C 2.473 179.024 176.519 0.053 0.000 1.212 84 W CA 0.824 58.199 57.345 0.050 0.000 1.260 84 W CB -0.741 28.740 29.460 0.034 0.000 1.131 84 W HN 0.062 nan 8.180 nan 0.000 0.530 85 Q N 0.101 120.048 119.800 0.245 0.000 2.187 85 Q HA -0.121 4.219 4.340 -0.000 0.000 0.199 85 Q C 1.948 178.012 176.000 0.107 0.000 0.957 85 Q CA 1.239 57.138 55.803 0.159 0.000 0.857 85 Q CB -0.303 28.508 28.738 0.121 0.000 0.929 85 Q HN 0.470 nan 8.270 nan 0.000 0.453 86 I N -2.938 117.674 120.570 0.070 0.000 3.564 86 I HA 0.111 4.281 4.170 -0.000 0.000 0.294 86 I C 0.470 176.517 176.117 -0.117 0.000 1.289 86 I CA 0.557 61.850 61.300 -0.012 0.000 1.325 86 I CB -0.133 37.884 38.000 0.027 0.000 1.039 86 I HN -0.070 nan 8.210 nan 0.000 0.474 87 M N 0.586 120.152 119.600 -0.056 0.000 2.706 87 M HA 0.776 5.256 4.480 -0.000 0.000 0.304 87 M C 0.279 176.556 176.300 -0.038 0.000 1.217 87 M CA -0.372 54.849 55.300 -0.132 0.000 0.922 87 M CB 1.998 34.511 32.600 -0.144 0.000 1.637 87 M HN 0.247 nan 8.290 nan 0.000 0.492 88 G N 0.291 108.966 108.800 -0.208 0.000 2.451 88 G HA2 0.283 4.243 3.960 -0.000 0.000 0.292 88 G HA3 0.283 4.243 3.960 -0.000 0.000 0.292 88 G C -2.380 172.372 174.900 -0.247 0.000 1.427 88 G CA -0.686 44.284 45.100 -0.216 0.000 0.792 88 G HN 0.630 nan 8.290 nan 0.000 0.498 89 Q N -0.590 119.102 119.800 -0.180 0.000 2.221 89 Q HA 0.494 4.834 4.340 -0.000 0.000 0.242 89 Q C 1.153 177.132 176.000 -0.035 0.000 0.940 89 Q CA 0.418 56.158 55.803 -0.105 0.000 0.896 89 Q CB 1.029 29.722 28.738 -0.075 0.000 1.226 89 Q HN 2.139 nan 8.270 nan 0.000 0.463 90 G N 2.220 111.017 108.800 -0.005 0.000 2.341 90 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.292 90 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.292 90 G C -0.035 174.872 174.900 0.012 0.000 1.021 90 G CA 0.419 45.527 45.100 0.014 0.000 0.905 90 G HN 0.506 nan 8.290 nan 0.000 0.508 98 Q N 1.358 121.039 119.800 -0.199 0.000 2.633 98 Q HA 0.635 4.975 4.340 -0.000 0.000 0.289 98 Q C -3.088 172.260 176.000 -1.087 0.000 0.940 98 Q CA -1.691 53.533 55.803 -0.965 0.000 0.785 98 Q CB 2.301 30.447 28.738 -0.988 0.000 1.467 98 Q HN 0.251 nan 8.270 nan 0.000 0.401 99 P HA 0.230 nan 4.420 nan 0.000 0.274 99 P C -0.837 176.146 177.300 -0.530 0.000 1.246 99 P CA -0.174 62.391 63.100 -0.891 0.000 0.795 99 P CB 1.020 32.115 31.700 -1.008 0.000 1.006 100 S N -0.968 114.558 115.700 -0.290 0.000 2.599 100 S HA 0.734 5.204 4.470 -0.000 0.000 0.287 100 S C 0.349 174.862 174.600 -0.145 0.000 1.105 100 S CA 0.072 58.152 58.200 -0.200 0.000 0.899 100 S CB 1.530 64.657 63.200 -0.122 0.000 1.100 100 S HN 0.968 nan 8.310 nan 0.000 0.482 101 G N 1.895 110.625 108.800 -0.116 0.000 2.556 101 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.283 101 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.283 101 G C 0.483 175.340 174.900 -0.072 0.000 1.177 101 G CA 0.809 45.867 45.100 -0.070 0.000 0.978 101 G HN 0.681 nan 8.290 nan 0.000 0.554 102 E N -0.144 120.045 120.200 -0.019 0.000 2.085 102 E HA -0.038 4.312 4.350 -0.000 0.000 0.194 102 E C 2.552 179.084 176.600 -0.114 0.000 0.994 102 E CA 1.554 57.968 56.400 0.023 0.000 0.801 102 E CB -0.187 29.618 29.700 0.175 0.000 0.743 102 E HN 0.466 nan 8.360 nan 0.000 0.453 103 L N 0.576 121.660 121.223 -0.232 0.000 1.970 103 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 103 L C 2.067 178.702 176.870 -0.392 0.000 1.071 103 L CA 1.637 56.176 54.840 -0.502 0.000 0.751 103 L CB -0.739 41.118 42.059 -0.337 0.000 0.889 103 L HN 0.231 nan 8.230 nan 0.000 0.432 104 L N -0.350 120.682 121.223 -0.319 0.000 2.043 104 L HA -0.296 4.044 4.340 -0.000 0.000 0.212 104 L C 2.545 179.296 176.870 -0.197 0.000 1.075 104 L CA 2.164 56.823 54.840 -0.301 0.000 0.752 104 L CB -1.055 40.827 42.059 -0.294 0.000 0.891 104 L HN 0.598 nan 8.230 nan 0.000 0.432 105 D N -1.035 119.272 120.400 -0.155 0.000 2.117 105 D HA -0.125 4.515 4.640 -0.000 0.000 0.197 105 D C 2.093 178.336 176.300 -0.094 0.000 0.987 105 D CA 1.447 55.389 54.000 -0.097 0.000 0.829 105 D CB -0.473 40.292 40.800 -0.059 0.000 0.961 105 D HN 0.570 nan 8.370 nan 0.000 0.460 106 A N 0.155 122.894 122.820 -0.136 0.000 1.898 106 A HA 0.054 4.374 4.320 -0.000 0.000 0.216 106 A C 2.323 179.826 177.584 -0.135 0.000 1.181 106 A CA 1.465 53.426 52.037 -0.126 0.000 0.620 106 A CB -0.337 18.540 19.000 -0.205 0.000 0.819 106 A HN 0.477 nan 8.150 nan 0.000 0.442 107 I N 0.763 121.244 120.570 -0.148 0.000 2.127 107 I HA -0.253 3.917 4.170 -0.000 0.000 0.241 107 I C 2.029 178.194 176.117 0.080 0.000 1.075 107 I CA 1.578 62.875 61.300 -0.005 0.000 1.334 107 I CB -1.557 36.366 38.000 -0.127 0.000 1.040 107 I HN 0.349 nan 8.210 nan 0.000 0.405 108 N N 1.114 119.815 118.700 0.002 0.000 2.084 108 N HA -0.138 4.602 4.740 -0.000 0.000 0.190 108 N C 1.987 177.496 175.510 -0.001 0.000 1.030 108 N CA 1.906 54.969 53.050 0.023 0.000 0.849 108 N CB -0.412 38.066 38.487 -0.015 0.000 1.012 108 N HN 0.414 nan 8.380 nan 0.000 0.423 109 S N 0.249 115.920 115.700 -0.048 0.000 2.428 109 S HA 0.106 4.576 4.470 -0.000 0.000 0.230 109 S C 2.035 176.563 174.600 -0.120 0.000 1.014 109 S CA 0.834 58.997 58.200 -0.062 0.000 0.957 109 S CB -0.171 62.996 63.200 -0.055 0.000 0.784 109 S HN 0.385 nan 8.310 nan 0.000 0.499 110 A N 0.690 123.365 122.820 -0.242 0.000 1.935 110 A HA 0.393 4.713 4.320 -0.000 0.000 0.214 110 A C 1.428 178.661 177.584 -0.585 0.000 1.178 110 A CA 0.648 52.371 52.037 -0.524 0.000 0.640 110 A CB -0.405 18.067 19.000 -0.881 0.000 0.825 110 A HN 0.527 nan 8.150 nan 0.000 0.447 111 F N -2.093 117.904 119.950 0.079 0.000 2.746 111 F HA 0.426 4.953 4.527 -0.000 0.000 0.320 111 F C 1.819 177.661 175.800 0.070 0.000 1.097 111 F CA 0.188 58.251 58.000 0.105 0.000 1.195 111 F CB 0.524 39.639 39.000 0.191 0.000 1.056 111 F HN 0.380 nan 8.300 nan 0.000 0.562 112 G N 0.570 109.467 108.800 0.162 0.000 2.729 112 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.216 112 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.216 112 G C 0.392 175.352 174.900 0.099 0.000 1.252 112 G CA 0.239 45.400 45.100 0.103 0.000 0.751 112 G HN 0.779 nan 8.290 nan 0.000 0.527 113 S N -1.224 114.561 115.700 0.141 0.000 2.656 113 S HA 0.685 5.155 4.470 -0.000 0.000 0.273 113 S C 0.386 175.093 174.600 0.179 0.000 1.168 113 S CA 0.386 58.657 58.200 0.118 0.000 0.817 113 S CB 1.312 64.551 63.200 0.066 0.000 1.146 113 S HN 1.233 nan 8.310 nan 0.000 0.475 114 F N 1.593 121.523 119.950 -0.034 0.000 2.146 114 F HA 0.067 4.595 4.527 0.000 0.000 0.298 114 F C 1.602 177.358 175.800 -0.073 0.000 1.096 114 F CA 1.856 59.815 58.000 -0.069 0.000 1.275 114 F CB -0.545 38.337 39.000 -0.197 0.000 1.008 114 F HN 0.654 nan 8.300 nan 0.000 0.480 115 D N 0.299 120.580 120.400 -0.199 0.000 2.144 115 D HA -0.086 4.554 4.640 -0.000 0.000 0.200 115 D C 2.393 178.536 176.300 -0.262 0.000 0.978 115 D CA 1.327 55.129 54.000 -0.330 0.000 0.833 115 D CB -0.598 40.101 40.800 -0.169 0.000 0.961 115 D HN 0.359 nan 8.370 nan 0.000 0.470 116 A N 0.657 123.412 122.820 -0.108 0.000 1.902 116 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 116 A C 2.087 179.614 177.584 -0.093 0.000 1.181 116 A CA 1.078 53.087 52.037 -0.047 0.000 0.623 116 A CB -1.009 18.029 19.000 0.064 0.000 0.818 116 A HN 0.279 nan 8.150 nan 0.000 0.443 117 F N 0.903 120.720 119.950 -0.222 0.000 2.069 117 F HA -0.196 4.331 4.527 0.000 0.000 0.298 117 F C 2.020 177.586 175.800 -0.389 0.000 1.113 117 F CA 2.318 60.041 58.000 -0.462 0.000 1.214 117 F CB -0.469 38.286 39.000 -0.409 0.000 0.978 117 F HN 0.129 nan 8.300 nan 0.000 0.474 118 K N -0.201 119.590 120.400 -1.015 0.000 2.032 118 K HA -0.278 4.042 4.320 -0.000 0.000 0.209 118 K C 2.210 178.570 176.600 -0.400 0.000 1.048 118 K CA 1.918 57.553 56.287 -1.087 0.000 0.927 118 K CB -0.414 31.253 32.500 -1.388 0.000 0.712 118 K HN 0.290 nan 8.250 nan 0.000 0.441 119 Q N 1.065 120.671 119.800 -0.324 0.000 2.124 119 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 119 Q C 1.742 177.671 176.000 -0.118 0.000 0.977 119 Q CA 1.673 57.386 55.803 -0.151 0.000 0.850 119 Q CB 0.063 28.727 28.738 -0.124 0.000 0.901 119 Q HN 0.130 nan 8.270 nan 0.000 0.429 120 K N -1.243 119.051 120.400 -0.176 0.000 2.103 120 K HA -0.112 4.208 4.320 -0.000 0.000 0.204 120 K C 1.838 178.374 176.600 -0.107 0.000 1.052 120 K CA 1.010 57.226 56.287 -0.118 0.000 0.945 120 K CB -0.227 32.205 32.500 -0.112 0.000 0.722 120 K HN 0.248 nan 8.250 nan 0.000 0.443 121 F N 2.101 121.836 119.950 -0.359 0.000 2.113 121 F HA -0.140 4.387 4.527 0.000 0.000 0.297 121 F C 1.886 177.606 175.800 -0.133 0.000 1.103 121 F CA 1.597 59.452 58.000 -0.242 0.000 1.248 121 F CB 0.056 38.844 39.000 -0.355 0.000 0.999 121 F HN 0.084 nan 8.300 nan 0.000 0.475 122 E N -0.048 120.211 120.200 0.099 0.000 2.085 122 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 122 E C 1.807 178.338 176.600 -0.115 0.000 0.994 122 E CA 1.541 57.938 56.400 -0.004 0.000 0.801 122 E CB -0.214 29.536 29.700 0.083 0.000 0.743 122 E HN 0.428 nan 8.360 nan 0.000 0.453 123 D N 0.166 120.511 120.400 -0.090 0.000 2.117 123 D HA -0.110 4.530 4.640 -0.000 0.000 0.198 123 D C 1.849 178.083 176.300 -0.111 0.000 0.982 123 D CA 1.201 55.151 54.000 -0.084 0.000 0.828 123 D CB -0.282 40.486 40.800 -0.053 0.000 0.967 123 D HN 0.165 nan 8.370 nan 0.000 0.464 124 A N 1.021 123.751 122.820 -0.150 0.000 1.902 124 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 124 A C 2.301 179.743 177.584 -0.237 0.000 1.181 124 A CA 2.231 54.166 52.037 -0.170 0.000 0.623 124 A CB -0.687 18.197 19.000 -0.193 0.000 0.818 124 A HN 0.238 nan 8.150 nan 0.000 0.443 125 A N -0.334 122.273 122.820 -0.355 0.000 1.898 125 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 125 A C 2.113 179.554 177.584 -0.238 0.000 1.181 125 A CA 1.756 53.570 52.037 -0.372 0.000 0.620 125 A CB -0.375 18.331 19.000 -0.488 0.000 0.819 125 A HN 0.537 nan 8.150 nan 0.000 0.442 126 K N -0.523 119.768 120.400 -0.183 0.000 2.097 126 K HA -0.087 4.233 4.320 -0.000 0.000 0.205 126 K C 1.942 178.503 176.600 -0.065 0.000 1.050 126 K CA 1.692 57.906 56.287 -0.121 0.000 0.938 126 K CB -0.265 32.178 32.500 -0.095 0.000 0.718 126 K HN 0.689 nan 8.250 nan 0.000 0.442 127 T N -1.121 113.398 114.554 -0.057 0.000 3.148 127 T HA 0.045 4.395 4.350 -0.000 0.000 0.253 127 T C 0.872 175.580 174.700 0.015 0.000 1.134 127 T CA -0.182 61.913 62.100 -0.008 0.000 1.051 127 T CB 0.017 68.874 68.868 -0.018 0.000 0.959 127 T HN -0.134 nan 8.240 nan 0.000 0.525 128 R N 1.812 122.292 120.500 -0.034 0.000 2.387 128 R HA 0.290 4.630 4.340 -0.000 0.000 0.321 128 R C -1.038 175.260 176.300 -0.002 0.000 1.174 128 R CA -1.983 54.100 56.100 -0.029 0.000 1.002 128 R CB -1.822 28.416 30.300 -0.102 0.000 1.028 128 R HN 0.389 nan 8.270 nan 0.000 0.482 129 F N 4.717 124.610 119.950 -0.095 0.000 2.438 129 F HA 0.480 5.007 4.527 -0.000 0.000 0.356 129 F C 1.188 176.911 175.800 -0.128 0.000 1.099 129 F CA 1.421 59.363 58.000 -0.096 0.000 1.185 129 F CB 0.668 39.625 39.000 -0.072 0.000 1.115 129 F HN 0.846 nan 8.300 nan 0.000 0.526 130 G N 3.327 111.747 108.800 -0.634 0.000 2.499 130 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.232 130 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.232 130 G C -0.807 173.801 174.900 -0.486 0.000 1.251 130 G CA -0.445 44.343 45.100 -0.520 0.000 0.917 130 G HN 0.825 nan 8.290 nan 0.000 0.580 131 S N 0.517 115.850 115.700 -0.613 0.000 2.586 131 S HA 0.807 5.277 4.470 -0.000 0.000 0.274 131 S C 0.762 174.987 174.600 -0.625 0.000 1.281 131 S CA 0.963 58.571 58.200 -0.987 0.000 1.035 131 S CB 1.147 63.205 63.200 -1.904 0.000 0.962 131 S HN 2.293 nan 8.310 nan 0.000 0.512 132 G N 0.696 109.206 108.800 -0.483 0.000 2.367 132 G HA2 0.398 4.358 3.960 -0.000 0.000 0.272 132 G HA3 0.398 4.358 3.960 -0.000 0.000 0.272 132 G C -2.617 172.200 174.900 -0.138 0.000 1.271 132 G CA -0.892 44.213 45.100 0.009 0.000 0.893 132 G HN 0.561 nan 8.290 nan 0.000 0.485 133 W N -0.157 121.047 121.300 -0.159 0.000 3.127 133 W HA 0.753 5.413 4.660 -0.000 0.000 0.330 133 W C 0.030 176.189 176.519 -0.601 0.000 1.187 133 W CA -0.109 56.932 57.345 -0.506 0.000 1.198 133 W CB 2.443 31.453 29.460 -0.750 0.000 1.408 133 W HN 0.977 nan 8.180 nan 0.000 0.529 134 A N 1.835 124.304 122.820 -0.584 0.000 2.330 134 A HA 0.904 5.224 4.320 -0.000 0.000 0.327 134 A C -1.912 175.323 177.584 -0.582 0.000 1.155 134 A CA -0.528 51.145 52.037 -0.605 0.000 0.803 134 A CB 0.598 19.060 19.000 -0.897 0.000 1.208 134 A HN 0.647 nan 8.150 nan 0.000 0.477 135 W N 1.145 122.475 121.300 0.050 0.000 2.844 135 W HA 0.568 5.228 4.660 -0.000 0.000 0.340 135 W C -0.716 176.093 176.519 0.483 0.000 1.093 135 W CA -0.649 56.881 57.345 0.308 0.000 1.212 135 W CB 1.900 31.472 29.460 0.186 0.000 1.422 135 W HN 0.541 nan 8.180 nan 0.000 0.515 136 L N 4.938 126.674 121.223 0.854 0.000 2.265 136 L HA 0.737 5.077 4.340 -0.000 0.000 0.289 136 L C -0.339 176.836 176.870 0.509 0.000 1.033 136 L CA -0.783 54.472 54.840 0.691 0.000 0.814 136 L CB 0.338 42.791 42.059 0.656 0.000 1.203 136 L HN 0.324 nan 8.230 nan 0.000 0.423 137 V N 3.126 123.288 119.914 0.413 0.000 3.019 137 V HA 0.742 4.862 4.120 -0.000 0.000 0.317 137 V C -0.609 175.632 176.094 0.245 0.000 1.094 137 V CA -0.832 61.628 62.300 0.267 0.000 1.000 137 V CB 1.907 33.830 31.823 0.166 0.000 1.060 137 V HN 0.399 nan 8.190 nan 0.000 0.443 138 V N 2.177 122.195 119.914 0.173 0.000 2.334 138 V HA 0.594 4.714 4.120 -0.000 0.000 0.281 138 V C -0.174 175.968 176.094 0.080 0.000 1.016 138 V CA -0.332 62.055 62.300 0.145 0.000 0.832 138 V CB 1.151 33.045 31.823 0.118 0.000 0.999 138 V HN 0.986 nan 8.190 nan 0.000 0.439 139 K N 3.530 123.977 120.400 0.077 0.000 2.450 139 K HA 0.455 4.775 4.320 -0.000 0.000 0.257 139 K C -0.124 176.496 176.600 0.033 0.000 0.953 139 K CA -0.231 56.083 56.287 0.045 0.000 0.844 139 K CB 0.681 33.211 32.500 0.051 0.000 1.103 139 K HN 0.598 nan 8.250 nan 0.000 0.429 140 D N 3.929 124.339 120.400 0.016 0.000 2.708 140 D HA -0.196 4.444 4.640 -0.000 0.000 0.236 140 D C 0.573 176.878 176.300 0.009 0.000 1.146 140 D CA 1.799 55.804 54.000 0.008 0.000 0.662 140 D CB -1.116 39.689 40.800 0.009 0.000 1.059 140 D HN 1.046 nan 8.370 nan 0.000 0.428 141 G N -0.632 108.173 108.800 0.008 0.000 2.184 141 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.264 141 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.264 141 G C 0.285 175.215 174.900 0.050 0.000 0.975 141 G CA 0.956 46.060 45.100 0.007 0.000 0.642 141 G HN 0.498 nan 8.290 nan 0.000 0.536 142 K N -0.234 120.199 120.400 0.055 0.000 2.259 142 K HA 0.677 4.997 4.320 -0.000 0.000 0.252 142 K C 0.391 177.042 176.600 0.086 0.000 0.936 142 K CA -0.939 55.380 56.287 0.053 0.000 0.810 142 K CB 1.801 34.307 32.500 0.009 0.000 1.143 142 K HN 0.114 nan 8.250 nan 0.000 0.427 143 L N 1.963 123.228 121.223 0.070 0.000 2.397 143 L HA 0.230 4.570 4.340 -0.000 0.000 0.271 143 L C -0.127 176.824 176.870 0.136 0.000 1.148 143 L CA 0.100 55.025 54.840 0.142 0.000 0.825 143 L CB 0.493 42.637 42.059 0.141 0.000 1.117 143 L HN 0.656 nan 8.230 nan 0.000 0.456 144 D N 1.209 121.815 120.400 0.342 0.000 2.596 144 D HA 0.456 5.096 4.640 -0.000 0.000 0.234 144 D C -1.357 175.284 176.300 0.567 0.000 1.181 144 D CA -0.303 53.952 54.000 0.426 0.000 0.856 144 D CB 2.600 43.548 40.800 0.247 0.000 1.498 144 D HN 0.037 nan 8.370 nan 0.000 0.446 145 V N 2.348 122.586 119.914 0.540 0.000 2.370 145 V HA 0.611 4.731 4.120 -0.000 0.000 0.283 145 V C 0.018 176.278 176.094 0.277 0.000 1.023 145 V CA -0.483 62.067 62.300 0.417 0.000 0.857 145 V CB 1.023 33.028 31.823 0.303 0.000 0.985 145 V HN 0.491 nan 8.190 nan 0.000 0.443 146 V N 2.332 122.412 119.914 0.277 0.000 3.130 146 V HA 1.009 5.129 4.120 -0.000 0.000 0.310 146 V C -0.372 175.874 176.094 0.253 0.000 1.158 146 V CA -0.647 61.788 62.300 0.225 0.000 1.029 146 V CB 2.194 34.146 31.823 0.215 0.000 1.057 146 V HN 0.858 nan 8.190 nan 0.000 0.436 147 S N 0.663 116.488 115.700 0.208 0.000 2.570 147 S HA 0.944 5.414 4.470 -0.000 0.000 0.286 147 S C -0.379 174.383 174.600 0.269 0.000 1.099 147 S CA 0.037 58.364 58.200 0.211 0.000 0.913 147 S CB 2.024 65.241 63.200 0.028 0.000 1.085 147 S HN 2.046 nan 8.310 nan 0.000 0.480 148 T N -0.927 113.837 114.554 0.350 0.000 2.916 148 T HA 0.843 5.193 4.350 -0.000 0.000 0.292 148 T C -0.089 174.756 174.700 0.242 0.000 1.055 148 T CA -0.733 61.549 62.100 0.302 0.000 1.009 148 T CB 1.226 70.328 68.868 0.390 0.000 1.118 148 T HN 1.332 nan 8.240 nan 0.000 0.497 149 A N 2.358 125.283 122.820 0.175 0.000 2.354 149 A HA 0.691 5.011 4.320 -0.000 0.000 0.269 149 A C 0.866 178.578 177.584 0.214 0.000 1.109 149 A CA -0.441 51.670 52.037 0.123 0.000 0.800 149 A CB -0.618 18.424 19.000 0.070 0.000 1.045 149 A HN 1.048 nan 8.150 nan 0.000 0.489 150 N N 0.189 119.000 118.700 0.185 0.000 1.293 150 N HA -0.188 4.552 4.740 -0.000 0.000 0.140 150 N C 0.149 176.132 175.510 0.788 0.000 0.753 150 N CA 1.640 54.944 53.050 0.424 0.000 0.979 150 N CB -0.672 37.983 38.487 0.280 0.000 1.228 150 N HN 0.761 nan 8.380 nan 0.000 0.509 151 Q N 1.817 121.923 119.800 0.510 0.000 2.188 151 Q HA 0.234 4.574 4.340 -0.000 0.000 0.212 151 Q C -0.874 175.174 176.000 0.080 0.000 0.846 151 Q CA 0.058 56.013 55.803 0.253 0.000 0.989 151 Q CB -0.111 28.618 28.738 -0.014 0.000 1.114 151 Q HN 0.415 nan 8.270 nan 0.000 0.488 152 D N 1.762 122.251 120.400 0.149 0.000 2.399 152 D HA 0.064 4.704 4.640 -0.000 0.000 0.241 152 D C 0.077 176.377 176.300 0.000 0.000 1.133 152 D CA 0.472 54.506 54.000 0.058 0.000 0.890 152 D CB 0.699 41.551 40.800 0.087 0.000 1.201 152 D HN -0.052 nan 8.370 nan 0.000 0.432 153 N N 1.329 119.927 118.700 -0.171 0.000 2.249 153 N HA 0.240 4.980 4.740 -0.000 0.000 0.296 153 N C -2.428 172.817 175.510 -0.441 0.000 1.051 153 N CA -2.000 50.769 53.050 -0.467 0.000 0.815 153 N CB 2.478 40.661 38.487 -0.505 0.000 1.487 153 N HN -0.159 nan 8.380 nan 0.000 0.475 154 P HA -0.036 nan 4.420 nan 0.000 0.225 154 P C 1.532 178.672 177.300 -0.267 0.000 1.148 154 P CA 0.271 63.150 63.100 -0.368 0.000 0.779 154 P CB 0.422 31.884 31.700 -0.396 0.000 0.780 155 L N -1.309 119.728 121.223 -0.310 0.000 2.187 155 L HA -0.094 4.246 4.340 -0.000 0.000 0.213 155 L C 2.134 178.919 176.870 -0.142 0.000 1.100 155 L CA 1.773 56.492 54.840 -0.200 0.000 0.765 155 L CB -1.512 40.423 42.059 -0.207 0.000 0.904 155 L HN 0.093 nan 8.230 nan 0.000 0.437 156 M N -1.250 118.260 119.600 -0.150 0.000 2.549 156 M HA 0.099 4.579 4.480 -0.000 0.000 0.260 156 M C 1.046 177.304 176.300 -0.070 0.000 1.076 156 M CA 0.704 55.947 55.300 -0.096 0.000 1.090 156 M CB -0.501 32.045 32.600 -0.089 0.000 1.418 156 M HN 0.355 nan 8.290 nan 0.000 0.486 157 G N -0.110 108.644 108.800 -0.076 0.000 2.730 157 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.686 157 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.686 157 G C 0.179 175.056 174.900 -0.038 0.000 1.343 157 G CA -0.194 44.876 45.100 -0.050 0.000 0.826 157 G HN 0.354 nan 8.290 nan 0.000 0.582 158 E N -0.475 119.711 120.200 -0.023 0.000 2.106 158 E HA 0.199 4.549 4.350 -0.000 0.000 0.192 158 E C 3.011 179.609 176.600 -0.005 0.000 0.984 158 E CA 2.787 59.181 56.400 -0.010 0.000 0.806 158 E CB -0.574 29.125 29.700 -0.002 0.000 0.750 158 E HN 2.259 nan 8.360 nan 0.000 0.458 159 A N 0.223 123.039 122.820 -0.006 0.000 1.908 159 A HA 0.023 4.343 4.320 -0.000 0.000 0.218 159 A C 2.476 180.059 177.584 -0.001 0.000 1.181 159 A CA 1.667 53.703 52.037 -0.002 0.000 0.627 159 A CB -0.299 18.699 19.000 -0.003 0.000 0.818 159 A HN 0.515 nan 8.150 nan 0.000 0.445 160 I N -1.304 119.261 120.570 -0.007 0.000 2.364 160 I HA -0.022 4.148 4.170 -0.000 0.000 0.241 160 I C 2.648 178.766 176.117 0.001 0.000 1.082 160 I CA 0.974 62.271 61.300 -0.005 0.000 1.401 160 I CB -0.143 37.848 38.000 -0.015 0.000 1.126 160 I HN 0.265 nan 8.210 nan 0.000 0.429 161 A N -0.028 122.787 122.820 -0.009 0.000 2.178 161 A HA 0.331 4.651 4.320 -0.000 0.000 0.211 161 A C 1.905 179.500 177.584 0.018 0.000 1.157 161 A CA 0.806 52.843 52.037 -0.000 0.000 0.780 161 A CB -0.490 18.486 19.000 -0.040 0.000 0.828 161 A HN 0.594 nan 8.150 nan 0.000 0.476 162 G N -1.525 107.283 108.800 0.013 0.000 2.205 162 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.261 162 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.261 162 G C 0.450 175.364 174.900 0.024 0.000 0.980 162 G CA 0.998 46.111 45.100 0.022 0.000 0.632 162 G HN 1.836 nan 8.290 nan 0.000 0.533 163 V N -2.842 117.079 119.914 0.013 0.000 3.182 163 V HA 1.003 5.123 4.120 -0.000 0.000 0.308 163 V C -0.095 175.985 176.094 -0.023 0.000 1.240 163 V CA 0.118 62.426 62.300 0.013 0.000 1.063 163 V CB 1.625 33.472 31.823 0.040 0.000 1.076 163 V HN 1.590 nan 8.190 nan 0.000 0.446 164 S N -0.980 114.709 115.700 -0.019 0.000 2.651 164 S HA 1.061 5.531 4.470 -0.000 0.000 0.279 164 S C -0.043 174.536 174.600 -0.034 0.000 1.148 164 S CA -0.256 57.919 58.200 -0.041 0.000 0.837 164 S CB 1.315 64.502 63.200 -0.022 0.000 1.138 164 S HN 2.925 nan 8.310 nan 0.000 0.478 165 G N -0.200 108.570 108.800 -0.049 0.000 2.357 165 G HA2 0.293 4.253 3.960 -0.000 0.000 0.643 165 G HA3 0.293 4.253 3.960 -0.000 0.000 0.643 165 G C -1.060 173.800 174.900 -0.068 0.000 1.358 165 G CA -0.598 44.486 45.100 -0.026 0.000 0.986 165 G HN 0.979 nan 8.290 nan 0.000 0.620 166 T N 3.399 117.936 114.554 -0.029 0.000 2.753 166 T HA 0.606 4.956 4.350 -0.000 0.000 0.297 166 T C -2.399 172.300 174.700 -0.002 0.000 0.981 166 T CA -0.714 61.359 62.100 -0.044 0.000 0.956 166 T CB 1.581 70.438 68.868 -0.019 0.000 0.936 166 T HN 0.420 nan 8.240 nan 0.000 0.463 167 P HA 0.246 nan 4.420 nan 0.000 0.271 167 P C 0.597 177.990 177.300 0.155 0.000 1.216 167 P CA -0.318 62.817 63.100 0.059 0.000 0.771 167 P CB 0.444 32.057 31.700 -0.144 0.000 0.864 168 I N 0.081 120.809 120.570 0.263 0.000 4.288 168 I HA 0.442 4.612 4.170 -0.000 0.000 0.331 168 I C -0.256 176.026 176.117 0.274 0.000 1.322 168 I CA 0.031 61.481 61.300 0.249 0.000 1.149 168 I CB 0.472 38.636 38.000 0.273 0.000 1.112 168 I HN 0.072 nan 8.210 nan 0.000 0.403 169 L N 1.408 122.858 121.223 0.377 0.000 2.513 169 L HA 0.927 5.267 4.340 -0.000 0.000 0.261 169 L C -0.882 176.320 176.870 0.553 0.000 0.945 169 L CA -0.249 54.812 54.840 0.369 0.000 0.848 169 L CB 2.044 44.261 42.059 0.264 0.000 1.334 169 L HN 0.141 nan 8.230 nan 0.000 0.407 170 G N 2.467 111.544 108.800 0.462 0.000 2.667 170 G HA2 0.621 4.581 3.960 -0.000 0.000 0.298 170 G HA3 0.621 4.581 3.960 -0.000 0.000 0.298 170 G C -2.186 172.853 174.900 0.231 0.000 1.377 170 G CA -0.579 44.640 45.100 0.198 0.000 0.964 170 G HN 0.722 nan 8.290 nan 0.000 0.493 171 V N 1.116 120.950 119.914 -0.133 0.000 2.540 171 V HA 0.545 4.665 4.120 -0.000 0.000 0.302 171 V C -1.073 174.430 176.094 -0.985 0.000 1.035 171 V CA -0.857 61.093 62.300 -0.583 0.000 0.873 171 V CB 1.802 33.009 31.823 -1.027 0.000 0.992 171 V HN 0.736 nan 8.190 nan 0.000 0.428 172 D N 4.242 123.686 120.400 -1.592 0.000 2.339 172 D HA 0.205 4.845 4.640 -0.000 0.000 0.256 172 D C 0.584 176.370 176.300 -0.857 0.000 1.214 172 D CA 0.238 53.000 54.000 -2.064 0.000 0.877 172 D CB 1.676 41.196 40.800 -2.135 0.000 1.111 172 D HN 0.540 nan 8.370 nan 0.000 0.478 173 V N 1.587 121.079 119.914 -0.704 0.000 3.121 173 V HA 0.379 4.499 4.120 -0.000 0.000 0.344 173 V C 0.145 176.109 176.094 -0.217 0.000 1.390 173 V CA -0.995 61.156 62.300 -0.248 0.000 1.177 173 V CB -1.091 30.596 31.823 -0.227 0.000 1.163 173 V HN 0.264 nan 8.190 nan 0.000 0.484 174 W N 1.490 122.381 121.300 -0.683 0.000 2.231 174 W HA 0.290 4.950 4.660 0.000 0.000 0.341 174 W C 1.572 177.571 176.519 -0.867 0.000 1.298 174 W CA 0.291 57.184 57.345 -0.753 0.000 1.266 174 W CB 0.308 29.109 29.460 -1.098 0.000 1.172 174 W HN 0.281 nan 8.180 nan 0.000 0.568 175 E N 0.545 120.375 120.200 -0.617 0.000 2.204 175 E HA -0.275 4.075 4.350 -0.000 0.000 0.195 175 E C 2.044 178.194 176.600 -0.750 0.000 0.990 175 E CA 1.551 57.402 56.400 -0.915 0.000 0.821 175 E CB -0.218 29.120 29.700 -0.603 0.000 0.750 175 E HN 0.636 nan 8.360 nan 0.000 0.477 176 H N -0.883 117.942 119.070 -0.409 0.000 2.489 176 H HA 0.054 4.610 4.556 -0.000 0.000 0.293 176 H C 1.829 176.857 175.328 -0.500 0.000 1.066 176 H CA 0.859 56.665 56.048 -0.403 0.000 1.305 176 H CB -0.040 29.405 29.762 -0.527 0.000 1.386 176 H HN 0.127 nan 8.280 nan 0.000 0.551 177 A N 1.073 123.582 122.820 -0.519 0.000 2.066 177 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 177 A C 1.464 178.890 177.584 -0.264 0.000 1.157 177 A CA 1.067 52.889 52.037 -0.358 0.000 0.670 177 A CB -0.604 18.198 19.000 -0.330 0.000 0.804 177 A HN 0.779 nan 8.150 nan 0.000 0.453 178 Y N -7.169 112.897 120.300 -0.391 0.000 2.666 178 Y HA 0.411 4.961 4.550 -0.000 0.000 0.260 178 Y C 1.314 177.199 175.900 -0.025 0.000 1.089 178 Y CA -0.775 57.133 58.100 -0.321 0.000 1.246 178 Y CB -0.375 37.538 38.460 -0.910 0.000 1.353 178 Y HN 0.028 nan 8.280 nan 0.000 0.558 179 Y N 1.506 121.639 120.300 -0.279 0.000 2.263 179 Y HA -0.016 4.534 4.550 -0.000 0.000 0.292 179 Y C 1.927 177.810 175.900 -0.027 0.000 1.130 179 Y CA 1.715 59.724 58.100 -0.151 0.000 1.179 179 Y CB 0.008 38.320 38.460 -0.246 0.000 0.998 179 Y HN 0.212 nan 8.280 nan 0.000 0.532 180 L N -0.487 120.771 121.223 0.057 0.000 2.141 180 L HA -0.221 4.119 4.340 -0.000 0.000 0.209 180 L C 1.902 178.726 176.870 -0.077 0.000 1.094 180 L CA 1.656 56.504 54.840 0.012 0.000 0.763 180 L CB -0.415 41.666 42.059 0.037 0.000 0.908 180 L HN 0.202 nan 8.230 nan 0.000 0.437 181 N N -1.339 117.295 118.700 -0.110 0.000 2.432 181 N HA -0.061 4.679 4.740 -0.000 0.000 0.174 181 N C 1.197 176.386 175.510 -0.534 0.000 1.037 181 N CA 0.838 53.686 53.050 -0.337 0.000 0.892 181 N CB 0.299 38.544 38.487 -0.403 0.000 1.049 181 N HN 0.218 nan 8.380 nan 0.000 0.442 182 Y N -0.234 120.040 120.300 -0.042 0.000 2.432 182 Y HA 0.309 4.859 4.550 -0.000 0.000 0.252 182 Y C 0.844 176.627 175.900 -0.196 0.000 1.097 182 Y CA -0.393 57.676 58.100 -0.052 0.000 1.250 182 Y CB 0.301 38.783 38.460 0.037 0.000 1.245 182 Y HN -0.190 nan 8.280 nan 0.000 0.522 183 Q N 0.619 120.185 119.800 -0.390 0.000 2.049 183 Q HA -0.367 3.973 4.340 -0.000 0.000 0.409 183 Q C 1.328 176.982 176.000 -0.577 0.000 0.726 183 Q CA 2.023 57.121 55.803 -1.174 0.000 0.896 183 Q CB -1.312 27.011 28.738 -0.692 0.000 3.134 183 Q HN 0.547 nan 8.270 nan 0.000 0.836 184 N N 0.929 119.512 118.700 -0.196 0.000 2.550 184 N HA -0.110 4.630 4.740 -0.000 0.000 0.186 184 N C -0.050 175.512 175.510 0.086 0.000 1.110 184 N CA 0.873 53.994 53.050 0.118 0.000 0.912 184 N CB -0.057 38.489 38.487 0.099 0.000 0.968 184 N HN 0.325 nan 8.380 nan 0.000 0.448 185 R N 1.468 121.993 120.500 0.042 0.000 4.556 185 R HA 0.169 4.509 4.340 -0.000 0.000 0.197 185 R C 1.360 177.565 176.300 -0.157 0.000 1.791 185 R CA -0.249 55.848 56.100 -0.006 0.000 1.526 185 R CB 0.093 30.429 30.300 0.061 0.000 1.410 185 R HN 0.248 nan 8.270 nan 0.000 0.826 186 R N 1.581 121.906 120.500 -0.292 0.000 2.103 186 R HA -0.134 4.206 4.340 -0.000 0.000 0.242 186 R C -0.858 175.208 176.300 -0.390 0.000 1.142 186 R CA 1.597 57.322 56.100 -0.625 0.000 0.960 186 R CB -0.581 29.402 30.300 -0.527 0.000 0.858 186 R HN 0.238 nan 8.270 nan 0.000 0.439 187 P HA -0.114 nan 4.420 nan 0.000 0.216 187 P C 0.315 177.509 177.300 -0.178 0.000 1.150 187 P CA 1.332 64.328 63.100 -0.173 0.000 0.837 187 P CB -0.050 31.593 31.700 -0.096 0.000 0.786 188 D N -1.983 118.311 120.400 -0.177 0.000 2.144 188 D HA -0.173 4.467 4.640 -0.000 0.000 0.200 188 D C 1.831 177.860 176.300 -0.452 0.000 0.978 188 D CA 0.978 54.882 54.000 -0.160 0.000 0.833 188 D CB -0.974 39.846 40.800 0.035 0.000 0.961 188 D HN 0.174 nan 8.370 nan 0.000 0.470 189 Y N 1.648 121.347 120.300 -1.001 0.000 2.097 189 Y HA -0.176 4.374 4.550 0.000 0.000 0.282 189 Y C 2.075 177.672 175.900 -0.505 0.000 1.152 189 Y CA 1.373 58.808 58.100 -1.108 0.000 1.136 189 Y CB -0.625 37.243 38.460 -0.987 0.000 0.975 189 Y HN -0.084 nan 8.280 nan 0.000 0.498 190 L N -0.202 120.670 121.223 -0.585 0.000 2.083 190 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 190 L C 2.802 179.457 176.870 -0.358 0.000 1.083 190 L CA 1.098 55.593 54.840 -0.575 0.000 0.752 190 L CB -1.035 40.788 42.059 -0.393 0.000 0.899 190 L HN 0.339 nan 8.230 nan 0.000 0.433 191 A N 0.157 122.885 122.820 -0.153 0.000 1.902 191 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 191 A C 2.540 180.160 177.584 0.060 0.000 1.181 191 A CA 1.768 53.842 52.037 0.062 0.000 0.623 191 A CB -0.680 18.357 19.000 0.061 0.000 0.818 191 A HN 0.391 nan 8.150 nan 0.000 0.443 192 A N -1.202 121.602 122.820 -0.027 0.000 1.898 192 A HA -0.017 4.303 4.320 -0.000 0.000 0.216 192 A C 1.995 179.540 177.584 -0.066 0.000 1.181 192 A CA 1.506 53.576 52.037 0.055 0.000 0.620 192 A CB -0.766 18.359 19.000 0.208 0.000 0.819 192 A HN 0.714 nan 8.150 nan 0.000 0.442 193 F N -0.317 119.401 119.950 -0.387 0.000 2.115 193 F HA -0.274 4.253 4.527 0.000 0.000 0.300 193 F C 1.891 177.467 175.800 -0.373 0.000 1.092 193 F CA 1.760 59.470 58.000 -0.482 0.000 1.245 193 F CB -0.646 37.873 39.000 -0.801 0.000 0.995 193 F HN 0.444 nan 8.300 nan 0.000 0.481 194 W N 0.647 121.806 121.300 -0.234 0.000 2.364 194 W HA -0.214 4.446 4.660 -0.000 0.000 0.281 194 W C 2.157 178.523 176.519 -0.255 0.000 1.219 194 W CA 1.249 58.451 57.345 -0.238 0.000 1.220 194 W CB -0.851 28.584 29.460 -0.041 0.000 1.127 194 W HN 0.071 nan 8.180 nan 0.000 0.556 195 N N -0.212 118.407 118.700 -0.135 0.000 2.396 195 N HA -0.120 4.620 4.740 -0.000 0.000 0.180 195 N C 1.466 176.775 175.510 -0.335 0.000 1.028 195 N CA 1.497 54.372 53.050 -0.292 0.000 0.893 195 N CB -0.138 37.896 38.487 -0.754 0.000 0.967 195 N HN 0.086 nan 8.380 nan 0.000 0.440 196 V N -2.903 116.772 119.914 -0.399 0.000 3.578 196 V HA 0.284 4.404 4.120 -0.000 0.000 0.290 196 V C 0.437 176.269 176.094 -0.436 0.000 1.376 196 V CA -0.351 61.744 62.300 -0.342 0.000 1.083 196 V CB -0.273 31.400 31.823 -0.251 0.000 0.911 196 V HN -0.178 nan 8.190 nan 0.000 0.433 197 V N 3.492 123.047 119.914 -0.599 0.000 2.529 197 V HA 0.156 4.276 4.120 -0.000 0.000 0.292 197 V C 0.623 176.366 176.094 -0.586 0.000 1.028 197 V CA 0.370 62.210 62.300 -0.766 0.000 1.074 197 V CB 0.476 31.660 31.823 -1.066 0.000 0.958 197 V HN 0.637 nan 8.190 nan 0.000 0.481 198 N N 4.501 122.938 118.700 -0.439 0.000 2.521 198 N HA 0.119 4.859 4.740 -0.000 0.000 0.236 198 N C 0.435 175.814 175.510 -0.218 0.000 1.067 198 N CA -0.258 52.658 53.050 -0.224 0.000 0.939 198 N CB 0.414 38.848 38.487 -0.089 0.000 1.201 198 N HN 0.700 nan 8.380 nan 0.000 0.511 199 W N 1.714 123.000 121.300 -0.023 0.000 2.595 199 W HA -0.005 4.654 4.660 -0.000 0.000 0.257 199 W C 1.405 177.914 176.519 -0.017 0.000 1.267 199 W CA -0.237 57.092 57.345 -0.026 0.000 1.300 199 W CB 0.424 29.839 29.460 -0.074 0.000 1.120 199 W HN 0.435 nan 8.180 nan 0.000 0.618 200 D N 0.297 120.799 120.400 0.169 0.000 2.084 200 D HA -0.213 4.427 4.640 -0.000 0.000 0.196 200 D C 1.840 178.200 176.300 0.100 0.000 0.985 200 D CA 1.682 55.750 54.000 0.113 0.000 0.826 200 D CB -0.617 40.229 40.800 0.077 0.000 0.978 200 D HN 0.168 nan 8.370 nan 0.000 0.456 201 E N 0.848 121.091 120.200 0.071 0.000 2.085 201 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 201 E C 1.985 178.638 176.600 0.088 0.000 0.994 201 E CA 0.873 57.312 56.400 0.066 0.000 0.801 201 E CB -0.203 29.523 29.700 0.043 0.000 0.743 201 E HN 0.039 nan 8.360 nan 0.000 0.453 202 V N 0.213 120.180 119.914 0.089 0.000 2.343 202 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 202 V C 2.393 178.614 176.094 0.212 0.000 1.051 202 V CA 1.859 64.246 62.300 0.144 0.000 1.036 202 V CB -0.656 31.254 31.823 0.145 0.000 0.654 202 V HN 0.253 nan 8.190 nan 0.000 0.451 203 S N -0.414 115.410 115.700 0.206 0.000 2.356 203 S HA -0.231 4.239 4.470 -0.000 0.000 0.223 203 S C 2.010 176.726 174.600 0.193 0.000 1.032 203 S CA 1.657 59.976 58.200 0.200 0.000 1.005 203 S CB -0.291 62.994 63.200 0.142 0.000 0.867 203 S HN 0.565 nan 8.310 nan 0.000 0.449 204 K N 0.885 121.366 120.400 0.136 0.000 2.059 204 K HA -0.108 4.212 4.320 -0.000 0.000 0.212 204 K C 2.370 179.034 176.600 0.106 0.000 1.050 204 K CA 1.379 57.728 56.287 0.103 0.000 0.927 204 K CB -0.156 32.391 32.500 0.079 0.000 0.714 204 K HN 0.213 nan 8.250 nan 0.000 0.447 205 R N -0.826 119.750 120.500 0.128 0.000 2.115 205 R HA -0.146 4.194 4.340 -0.000 0.000 0.230 205 R C 2.252 178.640 176.300 0.147 0.000 1.111 205 R CA 1.384 57.556 56.100 0.121 0.000 0.976 205 R CB -0.298 30.081 30.300 0.131 0.000 0.870 205 R HN 0.297 nan 8.270 nan 0.000 0.445 206 Y N 1.085 121.429 120.300 0.074 0.000 2.200 206 Y HA -0.128 4.421 4.550 -0.000 0.000 0.290 206 Y C 2.209 178.136 175.900 0.045 0.000 1.137 206 Y CA 1.130 59.271 58.100 0.068 0.000 1.163 206 Y CB -0.297 38.210 38.460 0.077 0.000 0.988 206 Y HN 0.018 nan 8.280 nan 0.000 0.518 207 A N 0.588 123.416 122.820 0.014 0.000 1.902 207 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 207 A C 2.272 179.802 177.584 -0.091 0.000 1.181 207 A CA 1.653 53.646 52.037 -0.074 0.000 0.623 207 A CB -1.429 17.589 19.000 0.030 0.000 0.818 207 A HN 0.570 nan 8.150 nan 0.000 0.443 208 A N -1.310 121.490 122.820 -0.032 0.000 2.239 208 A HA 0.471 4.791 4.320 -0.000 0.000 0.209 208 A C 1.467 179.023 177.584 -0.046 0.000 1.171 208 A CA 1.207 53.228 52.037 -0.026 0.000 0.768 208 A CB -0.494 18.510 19.000 0.006 0.000 0.790 208 A HN 1.168 nan 8.150 nan 0.000 0.478 209 A N -0.885 121.882 122.820 -0.088 0.000 2.594 209 A HA 0.560 4.880 4.320 -0.000 0.000 0.292 209 A C 0.362 177.862 177.584 -0.141 0.000 1.026 209 A CA -0.008 51.979 52.037 -0.082 0.000 0.983 209 A CB 0.027 19.008 19.000 -0.032 0.000 1.233 209 A HN 0.275 nan 8.150 nan 0.000 0.519 210 K N 0.000 120.288 120.400 -0.187 0.000 2.780 210 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 210 K CA 0.000 56.157 56.287 -0.216 0.000 0.838 210 K CB 0.000 32.429 32.500 -0.118 0.000 1.064 210 K HN 0.000 nan 8.250 nan 0.000 0.543