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 1yai_1_B DATA FIRST_RESID 1 DATA SEQUENCE QDLTVKMTDL QTGKPVGTIE LSQNKYGVVF TPELADLTPG MHGFHIHQNG DATA SEQUENCE ScASSEKDGK VVLGGAAGGH YDPEHTNKHG FPWTDDNHKG DLPALFVSAN DATA SEQUENCE GLATNPVLAP RLTLKELKGH AIMIHAGGDN HSDMPKALGG GGARVAcGVI DATA SEQUENCE Q 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 0.000 175.980 176.000 -0.033 0.000 1.003 1 Q CA 0.000 55.788 55.803 -0.025 0.000 1.022 1 Q CB 0.000 28.723 28.738 -0.026 0.000 1.108 2 D N 0.468 120.850 120.400 -0.029 0.000 2.601 2 D HA 0.756 5.396 4.640 -0.001 0.000 0.230 2 D C -1.550 174.731 176.300 -0.031 0.000 1.106 2 D CA -0.517 53.464 54.000 -0.033 0.000 0.873 2 D CB 2.370 43.157 40.800 -0.021 0.000 1.515 2 D HN -0.071 nan 8.370 nan 0.000 0.468 3 L N 0.588 121.790 121.223 -0.035 0.000 2.549 3 L HA 0.495 4.834 4.340 -0.001 0.000 0.259 3 L C -1.263 175.598 176.870 -0.014 0.000 0.934 3 L CA -0.172 54.652 54.840 -0.025 0.000 0.865 3 L CB 2.460 44.498 42.059 -0.035 0.000 1.352 3 L HN 0.403 nan 8.230 nan 0.000 0.410 4 T N 3.060 117.614 114.554 -0.001 0.000 2.779 4 T HA 0.705 5.054 4.350 -0.001 0.000 0.280 4 T C -0.740 173.972 174.700 0.020 0.000 0.987 4 T CA -0.401 61.706 62.100 0.012 0.000 0.966 4 T CB 1.443 70.317 68.868 0.011 0.000 0.933 4 T HN 0.286 nan 8.240 nan 0.000 0.442 5 V N 3.843 123.780 119.914 0.038 0.000 2.459 5 V HA 0.453 4.572 4.120 -0.001 0.000 0.295 5 V C 0.232 176.351 176.094 0.041 0.000 1.029 5 V CA -0.980 61.347 62.300 0.044 0.000 0.874 5 V CB 1.778 33.645 31.823 0.072 0.000 0.985 5 V HN 0.718 nan 8.190 nan 0.000 0.438 6 K N 5.169 125.585 120.400 0.026 0.000 2.227 6 K HA 0.491 4.810 4.320 -0.001 0.000 0.280 6 K C -0.712 175.898 176.600 0.016 0.000 1.041 6 K CA -0.587 55.710 56.287 0.017 0.000 0.905 6 K CB 0.670 33.174 32.500 0.007 0.000 1.068 6 K HN 0.509 nan 8.250 nan 0.000 0.470 7 M N 2.682 122.290 119.600 0.013 0.000 2.363 7 M HA 0.278 4.757 4.480 -0.001 0.000 0.343 7 M C -0.420 175.872 176.300 -0.014 0.000 1.165 7 M CA -0.419 54.884 55.300 0.004 0.000 1.046 7 M CB 1.527 34.131 32.600 0.006 0.000 1.648 7 M HN 0.528 nan 8.290 nan 0.000 0.452 8 T N 0.860 115.401 114.554 -0.022 0.000 2.861 8 T HA 0.246 4.595 4.350 -0.001 0.000 0.287 8 T C -0.900 173.776 174.700 -0.040 0.000 1.003 8 T CA -0.724 61.358 62.100 -0.029 0.000 0.977 8 T CB 1.737 70.590 68.868 -0.024 0.000 0.996 8 T HN 0.621 nan 8.240 nan 0.000 0.448 9 D N 2.003 122.378 120.400 -0.041 0.000 2.371 9 D HA 0.139 4.779 4.640 -0.001 0.000 0.256 9 D C 1.000 177.275 176.300 -0.042 0.000 1.193 9 D CA -0.478 53.494 54.000 -0.047 0.000 0.881 9 D CB 0.549 41.322 40.800 -0.044 0.000 1.143 9 D HN 0.128 nan 8.370 nan 0.000 0.473 10 L N 3.528 124.722 121.223 -0.049 0.000 2.141 10 L HA -0.106 4.234 4.340 -0.001 0.000 0.209 10 L C 2.190 179.040 176.870 -0.033 0.000 1.094 10 L CA 1.499 56.312 54.840 -0.044 0.000 0.763 10 L CB -1.093 40.932 42.059 -0.057 0.000 0.908 10 L HN 0.640 nan 8.230 nan 0.000 0.437 11 Q N -0.543 119.239 119.800 -0.031 0.000 2.020 11 Q HA -0.141 4.198 4.340 -0.001 0.000 0.198 11 Q C 2.109 178.097 176.000 -0.021 0.000 0.974 11 Q CA 2.465 58.255 55.803 -0.023 0.000 0.829 11 Q CB -0.163 28.563 28.738 -0.020 0.000 0.894 11 Q HN 0.529 nan 8.270 nan 0.000 0.433 12 T N -4.857 109.684 114.554 -0.023 0.000 3.014 12 T HA 0.382 4.731 4.350 -0.001 0.000 0.250 12 T C 1.349 176.037 174.700 -0.019 0.000 1.060 12 T CA 0.515 62.604 62.100 -0.019 0.000 1.040 12 T CB 0.477 69.334 68.868 -0.020 0.000 0.971 12 T HN 0.558 nan 8.240 nan 0.000 0.497 13 G N 1.752 110.539 108.800 -0.022 0.000 2.175 13 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.244 13 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.244 13 G C 0.006 174.894 174.900 -0.020 0.000 0.982 13 G CA 0.250 45.338 45.100 -0.020 0.000 0.641 13 G HN 0.878 nan 8.290 nan 0.000 0.527 14 K N 1.691 122.078 120.400 -0.022 0.000 2.326 14 K HA 0.409 4.729 4.320 -0.001 0.000 0.275 14 K C -2.220 174.365 176.600 -0.024 0.000 1.018 14 K CA -1.375 54.899 56.287 -0.021 0.000 0.962 14 K CB 0.924 33.411 32.500 -0.022 0.000 0.953 14 K HN 0.068 nan 8.250 nan 0.000 0.475 15 P HA -0.035 nan 4.420 nan 0.000 0.271 15 P C 0.329 177.613 177.300 -0.027 0.000 1.216 15 P CA -0.200 62.887 63.100 -0.021 0.000 0.771 15 P CB 0.860 32.550 31.700 -0.015 0.000 0.864 16 V N -0.069 119.826 119.914 -0.032 0.000 3.578 16 V HA 0.590 4.709 4.120 -0.001 0.000 0.290 16 V C 0.748 176.820 176.094 -0.038 0.000 1.376 16 V CA 0.662 62.936 62.300 -0.043 0.000 1.083 16 V CB -0.509 31.277 31.823 -0.062 0.000 0.911 16 V HN 0.805 nan 8.190 nan 0.000 0.433 17 G N 0.686 109.472 108.800 -0.023 0.000 2.278 17 G HA2 0.346 4.305 3.960 -0.001 0.000 0.265 17 G HA3 0.346 4.305 3.960 -0.001 0.000 0.265 17 G C -0.384 174.516 174.900 0.000 0.000 1.329 17 G CA 0.161 45.253 45.100 -0.014 0.000 1.017 17 G HN 1.125 nan 8.290 nan 0.000 0.472 18 T N -1.916 112.644 114.554 0.010 0.000 2.916 18 T HA 0.806 5.155 4.350 -0.001 0.000 0.292 18 T C -0.527 174.204 174.700 0.052 0.000 1.064 18 T CA -0.768 61.349 62.100 0.029 0.000 1.011 18 T CB 2.158 71.040 68.868 0.024 0.000 1.152 18 T HN 0.946 nan 8.240 nan 0.000 0.510 19 I N 0.999 121.618 120.570 0.083 0.000 2.499 19 I HA 0.391 4.560 4.170 -0.001 0.000 0.288 19 I C -0.305 175.876 176.117 0.107 0.000 1.048 19 I CA -0.834 60.547 61.300 0.134 0.000 1.062 19 I CB 2.154 40.303 38.000 0.247 0.000 1.238 19 I HN 0.649 nan 8.210 nan 0.000 0.426 20 E N 5.946 126.200 120.200 0.090 0.000 2.174 20 E HA 0.420 4.769 4.350 -0.001 0.000 0.282 20 E C -1.501 175.097 176.600 -0.002 0.000 0.992 20 E CA -0.824 55.599 56.400 0.040 0.000 0.803 20 E CB 1.763 31.481 29.700 0.031 0.000 1.090 20 E HN 0.300 nan 8.360 nan 0.000 0.396 21 L N 2.694 123.872 121.223 -0.075 0.000 2.296 21 L HA 0.322 4.661 4.340 -0.001 0.000 0.286 21 L C -0.318 176.454 176.870 -0.163 0.000 1.023 21 L CA -0.208 54.495 54.840 -0.228 0.000 0.812 21 L CB 1.723 43.611 42.059 -0.286 0.000 1.223 21 L HN 0.323 nan 8.230 nan 0.000 0.421 22 S N 1.697 117.294 115.700 -0.171 0.000 2.526 22 S HA 0.551 5.021 4.470 -0.001 0.000 0.293 22 S C -0.790 173.753 174.600 -0.094 0.000 1.092 22 S CA -0.749 57.395 58.200 -0.095 0.000 0.980 22 S CB 1.879 65.053 63.200 -0.044 0.000 1.048 22 S HN 0.460 nan 8.310 nan 0.000 0.483 23 Q N 2.706 122.467 119.800 -0.065 0.000 2.279 23 Q HA 0.419 4.759 4.340 -0.001 0.000 0.256 23 Q C -0.456 175.528 176.000 -0.027 0.000 0.937 23 Q CA 0.092 55.866 55.803 -0.048 0.000 0.933 23 Q CB 0.533 29.247 28.738 -0.041 0.000 1.189 23 Q HN 0.684 nan 8.270 nan 0.000 0.417 24 N N 2.314 121.006 118.700 -0.013 0.000 2.469 24 N HA 0.206 4.945 4.740 -0.001 0.000 0.286 24 N C -0.050 175.427 175.510 -0.055 0.000 1.275 24 N CA -0.298 52.750 53.050 -0.004 0.000 0.790 24 N CB 1.144 39.669 38.487 0.063 0.000 1.446 24 N HN 0.696 nan 8.380 nan 0.000 0.501 25 K N 0.218 120.520 120.400 -0.162 0.000 2.283 25 K HA -0.069 4.250 4.320 -0.001 0.000 0.202 25 K C 0.539 176.910 176.600 -0.382 0.000 1.048 25 K CA 1.423 57.516 56.287 -0.325 0.000 0.948 25 K CB -0.202 31.998 32.500 -0.499 0.000 0.742 25 K HN 0.444 nan 8.250 nan 0.000 0.458 26 Y N 0.878 121.195 120.300 0.029 0.000 2.457 26 Y HA 0.305 4.855 4.550 -0.001 0.000 0.263 26 Y C 1.147 177.082 175.900 0.057 0.000 1.164 26 Y CA 0.174 58.298 58.100 0.040 0.000 1.274 26 Y CB 1.080 39.565 38.460 0.041 0.000 1.097 26 Y HN 0.368 nan 8.280 nan 0.000 0.523 27 G N -0.865 108.023 108.800 0.146 0.000 2.320 27 G HA2 0.143 4.103 3.960 -0.001 0.000 0.274 27 G HA3 0.143 4.103 3.960 -0.001 0.000 0.274 27 G C -1.877 173.074 174.900 0.084 0.000 1.324 27 G CA -0.939 44.238 45.100 0.127 0.000 0.957 27 G HN -0.196 nan 8.290 nan 0.000 0.481 28 V N 0.392 120.354 119.914 0.081 0.000 2.407 28 V HA 0.564 4.683 4.120 -0.001 0.000 0.278 28 V C 0.443 176.538 176.094 0.001 0.000 1.037 28 V CA -0.599 61.673 62.300 -0.046 0.000 0.900 28 V CB 1.243 32.952 31.823 -0.190 0.000 0.983 28 V HN 0.714 nan 8.190 nan 0.000 0.459 29 V N 5.589 125.465 119.914 -0.064 0.000 2.427 29 V HA 0.452 4.572 4.120 -0.001 0.000 0.286 29 V C -0.522 175.529 176.094 -0.070 0.000 1.034 29 V CA -0.383 61.952 62.300 0.059 0.000 0.893 29 V CB 1.268 33.136 31.823 0.075 0.000 0.982 29 V HN 0.652 nan 8.190 nan 0.000 0.452 30 F N 2.229 122.268 119.950 0.148 0.000 2.361 30 F HA 0.461 4.987 4.527 -0.001 0.000 0.364 30 F C 0.756 176.649 175.800 0.154 0.000 1.117 30 F CA -0.432 57.676 58.000 0.180 0.000 1.071 30 F CB 1.544 40.736 39.000 0.321 0.000 1.188 30 F HN 0.326 nan 8.300 nan 0.000 0.464 31 T N 5.740 120.428 114.554 0.224 0.000 2.801 31 T HA 0.349 4.698 4.350 -0.001 0.000 0.306 31 T C -2.635 172.144 174.700 0.131 0.000 1.020 31 T CA -1.490 60.701 62.100 0.153 0.000 0.948 31 T CB 0.997 69.922 68.868 0.095 0.000 0.962 31 T HN 0.185 nan 8.240 nan 0.000 0.465 32 P HA 0.410 nan 4.420 nan 0.000 0.284 32 P C -0.662 176.656 177.300 0.030 0.000 1.258 32 P CA -0.619 62.516 63.100 0.058 0.000 0.824 32 P CB 1.309 33.000 31.700 -0.015 0.000 1.038 33 E N 1.632 121.841 120.200 0.016 0.000 3.117 33 E HA 0.348 4.697 4.350 -0.001 0.000 0.262 33 E C -1.477 175.114 176.600 -0.015 0.000 1.202 33 E CA -0.385 56.017 56.400 0.004 0.000 0.853 33 E CB 0.015 29.722 29.700 0.012 0.000 1.426 33 E HN 0.156 nan 8.360 nan 0.000 0.387 34 L N 1.700 122.899 121.223 -0.040 0.000 2.333 34 L HA 0.909 5.248 4.340 -0.001 0.000 0.269 34 L C -0.156 176.670 176.870 -0.073 0.000 1.010 34 L CA -0.867 53.935 54.840 -0.064 0.000 0.818 34 L CB 1.591 43.589 42.059 -0.102 0.000 1.306 34 L HN 0.497 nan 8.230 nan 0.000 0.430 35 A N 0.335 123.111 122.820 -0.073 0.000 2.583 35 A HA 0.713 5.033 4.320 -0.001 0.000 0.289 35 A C -0.719 176.818 177.584 -0.078 0.000 1.151 35 A CA -0.311 51.683 52.037 -0.071 0.000 0.695 35 A CB 1.069 20.041 19.000 -0.048 0.000 1.290 35 A HN 0.769 nan 8.150 nan 0.000 0.419 36 D N -1.241 119.116 120.400 -0.071 0.000 3.090 36 D HA -0.131 4.508 4.640 -0.001 0.000 0.215 36 D C -0.230 176.019 176.300 -0.086 0.000 1.140 36 D CA 1.362 55.322 54.000 -0.066 0.000 0.937 36 D CB -1.557 39.211 40.800 -0.052 0.000 1.108 36 D HN 0.473 nan 8.370 nan 0.000 0.420 37 L N 0.478 121.629 121.223 -0.119 0.000 2.352 37 L HA 0.404 4.744 4.340 -0.001 0.000 0.269 37 L C 1.342 178.152 176.870 -0.099 0.000 1.034 37 L CA -0.644 54.099 54.840 -0.162 0.000 0.806 37 L CB 1.339 43.220 42.059 -0.297 0.000 1.244 37 L HN -0.026 nan 8.230 nan 0.000 0.447 38 T N -0.729 113.806 114.554 -0.032 0.000 2.884 38 T HA 0.287 4.636 4.350 -0.001 0.000 0.298 38 T C -2.467 172.300 174.700 0.111 0.000 0.998 38 T CA -1.573 60.561 62.100 0.057 0.000 1.124 38 T CB 0.654 69.581 68.868 0.099 0.000 0.931 38 T HN 0.216 nan 8.240 nan 0.000 0.531 39 P HA 0.445 nan 4.420 nan 0.000 0.267 39 P C 0.781 178.058 177.300 -0.039 0.000 1.200 39 P CA 0.823 63.891 63.100 -0.054 0.000 0.772 39 P CB 0.177 31.847 31.700 -0.050 0.000 0.855 40 G N 1.474 110.209 108.800 -0.109 0.000 2.343 40 G HA2 0.073 4.032 3.960 -0.001 0.000 0.562 40 G HA3 0.073 4.032 3.960 -0.001 0.000 0.562 40 G C -1.347 173.515 174.900 -0.062 0.000 1.269 40 G CA -0.913 44.147 45.100 -0.067 0.000 1.011 40 G HN 0.370 nan 8.290 nan 0.000 0.498 41 M N 1.596 121.155 119.600 -0.067 0.000 2.188 41 M HA 0.472 4.952 4.480 -0.001 0.000 0.357 41 M C -0.165 175.995 176.300 -0.233 0.000 1.204 41 M CA -0.259 55.037 55.300 -0.008 0.000 1.095 41 M CB 0.752 33.383 32.600 0.053 0.000 1.604 41 M HN 0.609 nan 8.290 nan 0.000 0.464 42 H N 0.583 119.644 119.070 -0.014 0.000 2.572 42 H HA 0.416 4.972 4.556 -0.001 0.000 0.359 42 H C 0.263 175.590 175.328 -0.001 0.000 1.134 42 H CA -0.668 55.370 56.048 -0.017 0.000 1.187 42 H CB 1.709 31.435 29.762 -0.061 0.000 1.597 42 H HN 0.851 nan 8.280 nan 0.000 0.524 43 G N 1.638 110.504 108.800 0.110 0.000 2.380 43 G HA2 0.196 4.156 3.960 -0.001 0.000 0.242 43 G HA3 0.196 4.156 3.960 -0.001 0.000 0.242 43 G C -1.043 173.823 174.900 -0.058 0.000 1.298 43 G CA 0.140 45.236 45.100 -0.007 0.000 0.878 43 G HN 0.336 nan 8.290 nan 0.000 0.542 44 F N 2.778 122.383 119.950 -0.574 0.000 2.579 44 F HA 0.537 5.063 4.527 -0.001 0.000 0.325 44 F C -0.501 174.962 175.800 -0.562 0.000 1.162 44 F CA -1.215 56.517 58.000 -0.447 0.000 0.946 44 F CB 1.196 40.068 39.000 -0.212 0.000 1.211 44 F HN 0.656 nan 8.300 nan 0.000 0.447 45 H N 4.949 123.934 119.070 -0.141 0.000 3.016 45 H HA 0.578 5.134 4.556 -0.001 0.000 0.362 45 H C -1.061 174.153 175.328 -0.191 0.000 1.233 45 H CA -1.181 54.700 56.048 -0.278 0.000 1.124 45 H CB 2.016 31.540 29.762 -0.397 0.000 1.850 45 H HN 0.239 nan 8.280 nan 0.000 0.549 46 I N 2.452 122.974 120.570 -0.079 0.000 2.365 46 I HA 0.145 4.314 4.170 -0.001 0.000 0.291 46 I C 0.394 176.551 176.117 0.066 0.000 1.004 46 I CA 0.030 61.323 61.300 -0.013 0.000 1.311 46 I CB 0.400 38.346 38.000 -0.089 0.000 1.401 46 I HN 0.592 nan 8.210 nan 0.000 0.491 47 H N 4.800 123.893 119.070 0.038 0.000 2.525 47 H HA 0.248 4.804 4.556 -0.001 0.000 0.340 47 H C 0.498 175.927 175.328 0.169 0.000 1.168 47 H CA -0.566 55.551 56.048 0.115 0.000 1.247 47 H CB 2.043 31.881 29.762 0.127 0.000 1.568 47 H HN 0.513 nan 8.280 nan 0.000 0.536 48 Q N 0.828 120.788 119.800 0.267 0.000 2.002 48 Q HA -0.116 4.223 4.340 -0.001 0.000 0.204 48 Q C -0.013 176.195 176.000 0.347 0.000 0.988 48 Q CA 1.094 57.092 55.803 0.325 0.000 0.843 48 Q CB 0.038 28.896 28.738 0.201 0.000 0.908 48 Q HN 0.489 nan 8.270 nan 0.000 0.420 49 N N 0.294 119.116 118.700 0.204 0.000 2.509 49 N HA 0.205 4.945 4.740 -0.001 0.000 0.287 49 N C -0.201 175.338 175.510 0.049 0.000 1.121 49 N CA 0.043 53.151 53.050 0.097 0.000 0.977 49 N CB 1.018 39.547 38.487 0.069 0.000 1.167 49 N HN 0.195 nan 8.380 nan 0.000 0.476 50 G N -0.334 108.447 108.800 -0.031 0.000 3.209 50 G HA2 0.310 4.270 3.960 -0.001 0.000 0.274 50 G HA3 0.310 4.270 3.960 -0.001 0.000 0.274 50 G C -0.151 174.738 174.900 -0.018 0.000 0.850 50 G CA -0.074 45.000 45.100 -0.043 0.000 1.907 50 G HN 0.459 nan 8.290 nan 0.000 0.591 51 S N -0.295 115.404 115.700 -0.000 0.000 2.556 51 S HA 0.250 4.719 4.470 -0.001 0.000 0.280 51 S C -0.067 174.527 174.600 -0.009 0.000 1.141 51 S CA -0.561 57.636 58.200 -0.005 0.000 0.883 51 S CB 0.734 63.933 63.200 -0.002 0.000 1.103 51 S HN 0.242 nan 8.310 nan 0.000 0.453 52 c N 3.480 122.068 118.600 -0.019 0.000 3.000 52 c HA 0.695 5.265 4.570 -0.001 0.000 0.286 52 c C 1.482 175.553 174.090 -0.031 0.000 1.343 52 c CA 0.226 56.534 56.329 -0.034 0.000 1.742 52 c CB -1.568 40.920 42.510 -0.037 0.000 2.200 52 c HN 0.894 nan 8.230 nan 0.000 0.621 53 A N 1.075 123.884 122.820 -0.019 0.000 2.366 53 A HA 0.517 4.837 4.320 -0.001 0.000 0.250 53 A C 0.651 178.226 177.584 -0.015 0.000 1.099 53 A CA 0.369 52.397 52.037 -0.015 0.000 0.794 53 A CB 0.164 19.159 19.000 -0.009 0.000 1.056 53 A HN 0.425 nan 8.150 nan 0.000 0.499 54 S N -0.731 114.962 115.700 -0.012 0.000 2.645 54 S HA 0.607 5.077 4.470 -0.001 0.000 0.266 54 S C 0.433 175.032 174.600 -0.002 0.000 1.258 54 S CA 0.096 58.291 58.200 -0.009 0.000 0.990 54 S CB 0.807 64.001 63.200 -0.009 0.000 0.967 54 S HN 1.348 nan 8.310 nan 0.000 0.556 55 S N 0.125 115.825 115.700 0.001 0.000 2.638 55 S HA 0.709 5.179 4.470 -0.001 0.000 0.274 55 S C -1.647 172.956 174.600 0.006 0.000 1.157 55 S CA -1.052 57.151 58.200 0.006 0.000 0.826 55 S CB 1.543 64.751 63.200 0.012 0.000 1.139 55 S HN 0.684 nan 8.310 nan 0.000 0.474 56 E N 0.165 120.369 120.200 0.007 0.000 2.227 56 E HA 0.700 5.049 4.350 -0.001 0.000 0.268 56 E C -1.243 175.361 176.600 0.007 0.000 0.907 56 E CA -0.879 55.525 56.400 0.006 0.000 0.786 56 E CB 1.333 31.036 29.700 0.004 0.000 1.191 56 E HN 0.802 nan 8.360 nan 0.000 0.411 57 K N 1.839 122.243 120.400 0.007 0.000 2.601 57 K HA 0.409 4.729 4.320 -0.001 0.000 0.249 57 K C -1.085 175.518 176.600 0.005 0.000 0.966 57 K CA -0.848 55.443 56.287 0.007 0.000 0.827 57 K CB 1.038 33.542 32.500 0.008 0.000 1.178 57 K HN 0.389 nan 8.250 nan 0.000 0.437 58 D N 2.613 123.015 120.400 0.004 0.000 2.699 58 D HA -0.176 4.463 4.640 -0.001 0.000 0.239 58 D C 0.869 177.171 176.300 0.002 0.000 1.136 58 D CA 2.051 56.053 54.000 0.003 0.000 0.668 58 D CB -1.028 39.774 40.800 0.002 0.000 1.060 58 D HN 1.210 nan 8.370 nan 0.000 0.429 59 G N -0.756 108.046 108.800 0.003 0.000 2.166 59 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.260 59 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.260 59 G C 0.316 175.217 174.900 0.002 0.000 0.986 59 G CA 0.952 46.053 45.100 0.002 0.000 0.683 59 G HN 0.357 nan 8.290 nan 0.000 0.527 60 K N -0.027 120.375 120.400 0.002 0.000 2.156 60 K HA 0.665 4.985 4.320 -0.001 0.000 0.254 60 K C 0.251 176.852 176.600 0.002 0.000 0.950 60 K CA -0.936 55.352 56.287 0.002 0.000 0.849 60 K CB 2.164 34.666 32.500 0.003 0.000 1.100 60 K HN 0.081 nan 8.250 nan 0.000 0.434 61 V N 1.944 121.859 119.914 0.001 0.000 2.461 61 V HA 0.173 4.293 4.120 -0.001 0.000 0.275 61 V C -0.003 176.091 176.094 0.001 0.000 1.047 61 V CA -0.828 61.472 62.300 0.000 0.000 0.955 61 V CB 1.367 33.189 31.823 -0.002 0.000 0.988 61 V HN 0.494 nan 8.190 nan 0.000 0.471 62 V N 7.397 127.312 119.914 0.001 0.000 2.326 62 V HA 0.497 4.616 4.120 -0.001 0.000 0.281 62 V C -0.372 175.718 176.094 -0.007 0.000 1.015 62 V CA -0.673 61.629 62.300 0.002 0.000 0.823 62 V CB 1.145 32.974 31.823 0.010 0.000 1.009 62 V HN 0.658 nan 8.190 nan 0.000 0.436 63 L N 6.564 127.779 121.223 -0.014 0.000 2.499 63 L HA 0.503 4.843 4.340 -0.001 0.000 0.273 63 L C 1.584 178.429 176.870 -0.042 0.000 1.195 63 L CA 2.004 56.828 54.840 -0.026 0.000 0.882 63 L CB 0.525 42.566 42.059 -0.030 0.000 1.133 63 L HN 1.139 nan 8.230 nan 0.000 0.483 64 G N 2.634 111.405 108.800 -0.048 0.000 2.168 64 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.263 64 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.263 64 G C 1.042 175.912 174.900 -0.051 0.000 0.977 64 G CA 0.686 45.743 45.100 -0.071 0.000 0.659 64 G HN 1.074 nan 8.290 nan 0.000 0.533 65 G N 0.405 109.194 108.800 -0.019 0.000 2.432 65 G HA2 0.197 4.156 3.960 -0.001 0.000 0.219 65 G HA3 0.197 4.156 3.960 -0.001 0.000 0.219 65 G C 1.895 176.808 174.900 0.023 0.000 1.135 65 G CA 2.092 47.198 45.100 0.009 0.000 0.767 65 G HN 1.594 nan 8.290 nan 0.000 0.550 66 A N 0.919 123.746 122.820 0.011 0.000 2.125 66 A HA 0.342 4.662 4.320 -0.001 0.000 0.219 66 A C 2.637 180.245 177.584 0.039 0.000 1.156 66 A CA 1.777 53.826 52.037 0.021 0.000 0.671 66 A CB -0.424 18.581 19.000 0.009 0.000 0.794 66 A HN 0.700 nan 8.150 nan 0.000 0.459 67 A N -1.126 121.717 122.820 0.038 0.000 2.121 67 A HA 0.394 4.714 4.320 -0.001 0.000 0.218 67 A C 1.759 179.448 177.584 0.175 0.000 1.154 67 A CA 1.514 53.601 52.037 0.083 0.000 0.679 67 A CB -1.128 17.878 19.000 0.010 0.000 0.795 67 A HN 2.082 nan 8.150 nan 0.000 0.458 68 G N -2.126 106.768 108.800 0.156 0.000 2.645 68 G HA2 0.188 4.148 3.960 -0.001 0.000 0.239 68 G HA3 0.188 4.148 3.960 -0.001 0.000 0.239 68 G C 0.580 175.638 174.900 0.262 0.000 1.331 68 G CA -0.231 44.966 45.100 0.161 0.000 0.890 68 G HN 1.409 nan 8.290 nan 0.000 0.572 69 G N -1.920 106.945 108.800 0.109 0.000 2.508 69 G HA2 0.541 4.501 3.960 -0.001 0.000 0.278 69 G HA3 0.541 4.501 3.960 -0.001 0.000 0.278 69 G C 0.136 174.906 174.900 -0.217 0.000 1.389 69 G CA 0.035 45.106 45.100 -0.048 0.000 1.050 69 G HN 0.893 nan 8.290 nan 0.000 0.522 70 H N -1.094 117.600 119.070 -0.627 0.000 2.815 70 H HA 0.007 4.563 4.556 -0.001 0.000 0.350 70 H C -0.439 174.645 175.328 -0.406 0.000 1.080 70 H CA -0.529 55.065 56.048 -0.757 0.000 1.433 70 H CB 0.766 29.887 29.762 -1.069 0.000 1.432 70 H HN 0.365 nan 8.280 nan 0.000 0.592 71 Y N 3.163 123.307 120.300 -0.260 0.000 2.745 71 Y HA -0.084 4.465 4.550 -0.001 0.000 0.335 71 Y C -0.218 175.584 175.900 -0.164 0.000 1.212 71 Y CA -0.183 57.792 58.100 -0.208 0.000 1.535 71 Y CB -0.084 38.216 38.460 -0.268 0.000 1.220 71 Y HN 0.582 nan 8.280 nan 0.000 0.531 72 D N 8.727 128.857 120.400 -0.450 0.000 2.846 72 D HA 0.256 4.895 4.640 -0.001 0.000 0.279 72 D C -2.168 173.773 176.300 -0.599 0.000 1.222 72 D CA -1.583 52.161 54.000 -0.426 0.000 0.769 72 D CB 0.779 41.511 40.800 -0.113 0.000 1.299 72 D HN 0.325 nan 8.370 nan 0.000 0.537 73 P HA -0.070 nan 4.420 nan 0.000 0.225 73 P C 0.515 177.525 177.300 -0.483 0.000 1.148 73 P CA 0.758 63.525 63.100 -0.556 0.000 0.779 73 P CB 0.454 31.892 31.700 -0.438 0.000 0.780 74 E N -1.454 118.511 120.200 -0.391 0.000 2.463 74 E HA 0.016 4.366 4.350 -0.001 0.000 0.193 74 E C -0.264 176.296 176.600 -0.067 0.000 1.041 74 E CA -0.220 56.093 56.400 -0.145 0.000 0.879 74 E CB -0.345 29.302 29.700 -0.088 0.000 0.997 74 E HN 0.354 nan 8.360 nan 0.000 0.478 75 H N -0.321 118.718 119.070 -0.051 0.000 2.692 75 H HA -0.143 4.412 4.556 -0.001 0.000 0.316 75 H C 1.133 176.447 175.328 -0.024 0.000 1.176 75 H CA 1.169 57.202 56.048 -0.024 0.000 1.142 75 H CB -2.111 27.640 29.762 -0.018 0.000 1.475 75 H HN 0.366 nan 8.280 nan 0.000 0.423 76 T N -3.188 111.357 114.554 -0.014 0.000 3.043 76 T HA -0.093 4.257 4.350 -0.001 0.000 0.263 76 T C 1.226 175.901 174.700 -0.042 0.000 1.094 76 T CA 0.517 62.595 62.100 -0.037 0.000 1.127 76 T CB 0.248 69.053 68.868 -0.105 0.000 0.905 76 T HN 0.499 nan 8.240 nan 0.000 0.490 77 N N 1.289 119.990 118.700 0.002 0.000 2.693 77 N HA -0.142 4.597 4.740 -0.001 0.000 0.249 77 N C -0.638 174.822 175.510 -0.083 0.000 1.119 77 N CA 1.106 54.172 53.050 0.028 0.000 0.717 77 N CB -1.047 37.460 38.487 0.033 0.000 1.071 77 N HN 0.662 nan 8.380 nan 0.000 0.555 78 K N -0.241 119.971 120.400 -0.314 0.000 2.426 78 K HA 0.331 4.650 4.320 -0.001 0.000 0.251 78 K C -0.774 175.333 176.600 -0.821 0.000 0.941 78 K CA -0.685 55.377 56.287 -0.375 0.000 0.808 78 K CB 1.975 34.336 32.500 -0.233 0.000 1.265 78 K HN 0.107 nan 8.250 nan 0.000 0.432 79 H N 0.052 118.797 119.070 -0.540 0.000 2.489 79 H HA 0.546 5.101 4.556 -0.001 0.000 0.322 79 H C -0.161 175.015 175.328 -0.254 0.000 1.091 79 H CA 0.449 56.286 56.048 -0.352 0.000 1.291 79 H CB 1.235 30.941 29.762 -0.094 0.000 1.436 79 H HN 0.765 nan 8.280 nan 0.000 0.480 80 G N 3.101 111.429 108.800 -0.786 0.000 2.827 80 G HA2 0.220 4.179 3.960 -0.001 0.000 0.202 80 G HA3 0.220 4.179 3.960 -0.001 0.000 0.202 80 G C -1.296 173.183 174.900 -0.702 0.000 1.185 80 G CA -0.754 43.987 45.100 -0.598 0.000 0.920 80 G HN 0.433 nan 8.290 nan 0.000 0.550 81 F N 0.745 120.377 119.950 -0.530 0.000 2.370 81 F HA 0.449 4.975 4.527 -0.001 0.000 0.319 81 F C -1.270 173.964 175.800 -0.942 0.000 1.129 81 F CA -1.788 55.593 58.000 -1.033 0.000 1.109 81 F CB 1.636 39.803 39.000 -1.387 0.000 1.262 81 F HN 0.099 nan 8.300 nan 0.000 0.534 82 P HA -0.069 nan 4.420 nan 0.000 0.233 82 P C 0.116 177.300 177.300 -0.194 0.000 1.167 82 P CA 1.041 63.865 63.100 -0.460 0.000 0.770 82 P CB -0.131 31.390 31.700 -0.298 0.000 0.837 83 W N -0.782 120.531 121.300 0.023 0.000 3.005 83 W HA 0.367 5.026 4.660 -0.001 0.000 0.374 83 W C -0.377 176.139 176.519 -0.005 0.000 1.076 83 W CA -0.350 56.993 57.345 -0.002 0.000 1.794 83 W CB -1.342 28.090 29.460 -0.047 0.000 1.113 83 W HN -0.247 nan 8.180 nan 0.000 0.584 84 T N -2.326 112.231 114.554 0.005 0.000 2.856 84 T HA 0.286 4.635 4.350 -0.001 0.000 0.283 84 T C 0.195 174.893 174.700 -0.004 0.000 1.008 84 T CA -0.490 61.637 62.100 0.045 0.000 0.997 84 T CB 2.486 71.395 68.868 0.068 0.000 0.992 84 T HN -0.131 nan 8.240 nan 0.000 0.454 85 D N 0.763 121.168 120.400 0.008 0.000 2.333 85 D HA 0.010 4.649 4.640 -0.001 0.000 0.208 85 D C 1.134 177.411 176.300 -0.038 0.000 0.984 85 D CA 0.586 54.579 54.000 -0.012 0.000 0.873 85 D CB -0.002 40.801 40.800 0.006 0.000 0.935 85 D HN 0.834 nan 8.370 nan 0.000 0.521 86 D N 0.187 120.564 120.400 -0.038 0.000 2.346 86 D HA -0.043 4.596 4.640 -0.001 0.000 0.248 86 D C -0.228 176.007 176.300 -0.109 0.000 1.173 86 D CA 0.001 53.968 54.000 -0.055 0.000 0.878 86 D CB -0.275 40.506 40.800 -0.030 0.000 0.919 86 D HN 0.312 nan 8.370 nan 0.000 0.513 87 N N -2.767 115.847 118.700 -0.143 0.000 2.972 87 N HA 0.216 4.956 4.740 -0.001 0.000 0.262 87 N C -1.140 174.246 175.510 -0.206 0.000 1.478 87 N CA -1.024 51.875 53.050 -0.252 0.000 0.841 87 N CB 0.325 38.624 38.487 -0.313 0.000 1.512 87 N HN -0.061 nan 8.380 nan 0.000 0.548 88 H N -0.151 118.844 119.070 -0.126 0.000 3.195 88 H HA -0.040 4.515 4.556 -0.001 0.000 0.302 88 H C 0.704 175.940 175.328 -0.154 0.000 0.950 88 H CA 0.225 56.194 56.048 -0.132 0.000 1.398 88 H CB 0.799 30.546 29.762 -0.026 0.000 1.377 88 H HN 0.548 nan 8.280 nan 0.000 0.572 89 K N 3.055 123.411 120.400 -0.074 0.000 2.283 89 K HA -0.081 4.239 4.320 -0.001 0.000 0.202 89 K C 2.017 178.651 176.600 0.057 0.000 1.048 89 K CA 0.939 57.185 56.287 -0.068 0.000 0.948 89 K CB 0.050 32.425 32.500 -0.208 0.000 0.742 89 K HN 0.832 nan 8.250 nan 0.000 0.458 90 G N 0.405 109.252 108.800 0.078 0.000 3.026 90 G HA2 -0.066 3.894 3.960 -0.001 0.000 0.208 90 G HA3 -0.066 3.894 3.960 -0.001 0.000 0.208 90 G C -0.464 174.399 174.900 -0.061 0.000 1.169 90 G CA -0.211 44.934 45.100 0.074 0.000 0.788 90 G HN 0.189 nan 8.290 nan 0.000 0.533 91 D N 1.346 121.718 120.400 -0.047 0.000 2.359 91 D HA 0.251 4.890 4.640 -0.001 0.000 0.250 91 D C 0.677 176.951 176.300 -0.044 0.000 1.264 91 D CA 0.249 54.223 54.000 -0.044 0.000 0.911 91 D CB 1.193 41.889 40.800 -0.173 0.000 1.056 91 D HN 0.146 nan 8.370 nan 0.000 0.499 92 L N 3.103 124.309 121.223 -0.028 0.000 2.416 92 L HA 0.434 4.774 4.340 -0.001 0.000 0.262 92 L C -2.035 174.921 176.870 0.143 0.000 1.093 92 L CA -2.131 52.662 54.840 -0.077 0.000 0.801 92 L CB 0.387 42.176 42.059 -0.451 0.000 1.191 92 L HN 0.012 nan 8.230 nan 0.000 0.459 93 P HA 0.065 nan 4.420 nan 0.000 0.269 93 P C -0.661 176.841 177.300 0.336 0.000 1.209 93 P CA -0.242 63.044 63.100 0.310 0.000 0.776 93 P CB 0.579 32.465 31.700 0.310 0.000 0.876 94 A N 2.829 125.830 122.820 0.303 0.000 2.466 94 A HA 0.195 4.514 4.320 -0.001 0.000 0.238 94 A C -0.188 177.486 177.584 0.151 0.000 1.074 94 A CA 0.038 52.194 52.037 0.198 0.000 0.774 94 A CB -0.477 18.598 19.000 0.126 0.000 1.015 94 A HN 0.569 nan 8.150 nan 0.000 0.498 95 L N 2.356 123.598 121.223 0.032 0.000 2.264 95 L HA 0.543 4.882 4.340 -0.001 0.000 0.289 95 L C -0.522 176.387 176.870 0.065 0.000 1.044 95 L CA -0.280 54.493 54.840 -0.111 0.000 0.807 95 L CB 0.577 42.317 42.059 -0.532 0.000 1.192 95 L HN 0.585 nan 8.230 nan 0.000 0.425 96 F N 6.451 126.386 119.950 -0.024 0.000 2.410 96 F HA 0.535 5.062 4.527 -0.001 0.000 0.348 96 F C -0.447 175.361 175.800 0.013 0.000 1.106 96 F CA -0.427 57.585 58.000 0.021 0.000 1.163 96 F CB 1.196 40.209 39.000 0.022 0.000 1.129 96 F HN 0.321 nan 8.300 nan 0.000 0.516 97 V N 6.292 125.693 119.914 -0.855 0.000 2.487 97 V HA 0.644 4.763 4.120 -0.001 0.000 0.298 97 V C -0.298 175.130 176.094 -1.110 0.000 1.028 97 V CA 0.032 61.876 62.300 -0.759 0.000 0.860 97 V CB 1.068 32.693 31.823 -0.331 0.000 0.991 97 V HN 1.045 nan 8.190 nan 0.000 0.427 98 S N 5.300 120.519 115.700 -0.802 0.000 2.617 98 S HA 0.570 5.039 4.470 -0.001 0.000 0.259 98 S C 1.572 176.067 174.600 -0.176 0.000 1.301 98 S CA 0.054 58.024 58.200 -0.383 0.000 0.984 98 S CB 1.231 64.417 63.200 -0.024 0.000 0.954 98 S HN 2.043 nan 8.310 nan 0.000 0.572 99 A N 1.312 124.110 122.820 -0.037 0.000 2.084 99 A HA -0.151 4.169 4.320 -0.001 0.000 0.221 99 A C 1.761 179.329 177.584 -0.028 0.000 1.161 99 A CA 1.718 53.746 52.037 -0.016 0.000 0.653 99 A CB -1.172 17.843 19.000 0.025 0.000 0.802 99 A HN 0.951 nan 8.150 nan 0.000 0.457 100 N N -1.319 117.361 118.700 -0.034 0.000 2.268 100 N HA 0.252 4.991 4.740 -0.001 0.000 0.204 100 N C 0.888 176.367 175.510 -0.050 0.000 1.124 100 N CA 0.807 53.839 53.050 -0.030 0.000 0.838 100 N CB -0.394 38.085 38.487 -0.014 0.000 0.994 100 N HN 0.728 nan 8.380 nan 0.000 0.489 101 G N -0.188 108.564 108.800 -0.079 0.000 2.143 101 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.248 101 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.248 101 G C -0.636 174.196 174.900 -0.114 0.000 0.991 101 G CA 0.274 45.317 45.100 -0.096 0.000 0.689 101 G HN 0.312 nan 8.290 nan 0.000 0.522 102 L N 0.507 121.660 121.223 -0.115 0.000 2.334 102 L HA 0.846 5.186 4.340 -0.001 0.000 0.275 102 L C 0.524 177.310 176.870 -0.140 0.000 1.036 102 L CA -0.259 54.520 54.840 -0.102 0.000 0.807 102 L CB 1.870 43.897 42.059 -0.053 0.000 1.231 102 L HN 0.560 nan 8.230 nan 0.000 0.438 103 A N 0.687 123.436 122.820 -0.119 0.000 2.285 103 A HA 0.622 4.941 4.320 -0.001 0.000 0.310 103 A C 0.280 177.840 177.584 -0.039 0.000 1.266 103 A CA 0.160 52.127 52.037 -0.117 0.000 0.832 103 A CB 0.384 19.280 19.000 -0.174 0.000 1.163 103 A HN 0.819 nan 8.150 nan 0.000 0.499 104 T N -1.411 113.158 114.554 0.024 0.000 3.130 104 T HA 0.167 4.517 4.350 -0.001 0.000 0.288 104 T C 0.108 174.860 174.700 0.086 0.000 0.936 104 T CA -0.152 61.977 62.100 0.049 0.000 0.897 104 T CB -0.595 68.302 68.868 0.048 0.000 1.178 104 T HN 0.487 nan 8.240 nan 0.000 0.543 105 N N 4.200 122.976 118.700 0.126 0.000 2.408 105 N HA 0.386 5.126 4.740 -0.001 0.000 0.257 105 N C -2.546 173.036 175.510 0.120 0.000 1.064 105 N CA -1.627 51.505 53.050 0.137 0.000 0.952 105 N CB 1.027 39.631 38.487 0.195 0.000 1.093 105 N HN 0.158 nan 8.380 nan 0.000 0.490 106 P HA 0.143 nan 4.420 nan 0.000 0.274 106 P C -0.895 176.517 177.300 0.187 0.000 1.237 106 P CA -0.454 62.740 63.100 0.157 0.000 0.793 106 P CB 1.064 32.845 31.700 0.136 0.000 0.977 107 V N -0.351 119.724 119.914 0.269 0.000 3.040 107 V HA 0.704 4.824 4.120 -0.001 0.000 0.312 107 V C -0.983 175.330 176.094 0.365 0.000 1.115 107 V CA -1.216 61.260 62.300 0.292 0.000 0.998 107 V CB 1.812 33.817 31.823 0.304 0.000 1.042 107 V HN 0.443 nan 8.190 nan 0.000 0.433 108 L N 2.884 124.297 121.223 0.316 0.000 2.346 108 L HA 0.966 5.305 4.340 -0.001 0.000 0.276 108 L C 0.088 177.155 176.870 0.328 0.000 1.006 108 L CA -0.286 54.743 54.840 0.315 0.000 0.817 108 L CB 1.658 43.852 42.059 0.225 0.000 1.272 108 L HN 1.185 nan 8.230 nan 0.000 0.421 109 A N 6.303 129.335 122.820 0.355 0.000 2.399 109 A HA 0.630 4.949 4.320 -0.001 0.000 0.327 109 A C -2.097 175.628 177.584 0.234 0.000 1.367 109 A CA -1.206 51.008 52.037 0.296 0.000 0.842 109 A CB 0.266 19.493 19.000 0.378 0.000 1.142 109 A HN 0.671 nan 8.150 nan 0.000 0.495 110 P HA -0.109 nan 4.420 nan 0.000 0.223 110 P C 0.919 178.309 177.300 0.150 0.000 1.151 110 P CA 0.967 64.183 63.100 0.193 0.000 0.787 110 P CB 0.243 32.068 31.700 0.208 0.000 0.788 111 R N -1.190 119.392 120.500 0.136 0.000 2.317 111 R HA 0.272 4.611 4.340 -0.001 0.000 0.208 111 R C 0.835 177.197 176.300 0.103 0.000 0.914 111 R CA -0.025 56.137 56.100 0.103 0.000 1.060 111 R CB -0.073 30.273 30.300 0.078 0.000 1.015 111 R HN 0.237 nan 8.270 nan 0.000 0.498 112 L N 0.183 121.480 121.223 0.123 0.000 2.334 112 L HA 0.432 4.771 4.340 -0.001 0.000 0.270 112 L C 0.305 177.223 176.870 0.079 0.000 1.018 112 L CA -0.847 54.065 54.840 0.120 0.000 0.811 112 L CB 1.942 44.095 42.059 0.156 0.000 1.271 112 L HN 0.003 nan 8.230 nan 0.000 0.443 113 T N -1.858 112.732 114.554 0.060 0.000 2.908 113 T HA 0.336 4.685 4.350 -0.001 0.000 0.290 113 T C 0.497 175.200 174.700 0.005 0.000 1.034 113 T CA -0.754 61.362 62.100 0.028 0.000 1.010 113 T CB 1.870 70.757 68.868 0.032 0.000 1.068 113 T HN 0.355 nan 8.240 nan 0.000 0.481 114 L N 1.749 122.959 121.223 -0.022 0.000 2.083 114 L HA -0.008 4.331 4.340 -0.001 0.000 0.209 114 L C 2.727 179.588 176.870 -0.015 0.000 1.083 114 L CA 1.868 56.684 54.840 -0.041 0.000 0.752 114 L CB -0.782 41.246 42.059 -0.053 0.000 0.899 114 L HN 0.901 nan 8.230 nan 0.000 0.433 115 K N -0.124 120.276 120.400 0.001 0.000 2.097 115 K HA -0.236 4.084 4.320 -0.001 0.000 0.206 115 K C 1.641 178.259 176.600 0.030 0.000 1.049 115 K CA 1.792 58.087 56.287 0.013 0.000 0.933 115 K CB -0.679 31.831 32.500 0.016 0.000 0.717 115 K HN 0.664 nan 8.250 nan 0.000 0.442 116 E N 1.680 121.905 120.200 0.042 0.000 2.285 116 E HA -0.087 4.262 4.350 -0.001 0.000 0.194 116 E C 2.045 178.665 176.600 0.033 0.000 0.997 116 E CA 0.350 56.792 56.400 0.069 0.000 0.845 116 E CB -0.343 29.424 29.700 0.111 0.000 0.782 116 E HN 0.324 nan 8.360 nan 0.000 0.491 117 L N 0.571 121.792 121.223 -0.004 0.000 2.275 117 L HA -0.005 4.334 4.340 -0.001 0.000 0.215 117 L C 0.757 177.711 176.870 0.140 0.000 1.119 117 L CA 0.383 55.226 54.840 0.004 0.000 0.790 117 L CB -0.316 41.731 42.059 -0.021 0.000 0.919 117 L HN -0.070 nan 8.230 nan 0.000 0.443 118 K N 0.805 121.241 120.400 0.060 0.000 2.484 118 K HA 0.191 4.510 4.320 -0.001 0.000 0.280 118 K C 1.007 177.535 176.600 -0.120 0.000 1.013 118 K CA 0.993 57.275 56.287 -0.008 0.000 1.029 118 K CB -0.038 32.453 32.500 -0.016 0.000 0.902 118 K HN 0.259 nan 8.250 nan 0.000 0.481 119 G N 2.048 110.752 108.800 -0.161 0.000 2.143 119 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.249 119 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.249 119 G C -0.201 174.393 174.900 -0.510 0.000 0.981 119 G CA -0.154 44.769 45.100 -0.295 0.000 0.665 119 G HN 0.664 nan 8.290 nan 0.000 0.528 120 H N -0.440 118.588 119.070 -0.069 0.000 2.737 120 H HA 0.775 5.331 4.556 -0.000 0.000 0.358 120 H C 0.290 175.600 175.328 -0.030 0.000 1.187 120 H CA -0.018 55.987 56.048 -0.072 0.000 1.221 120 H CB 1.904 31.551 29.762 -0.191 0.000 1.799 120 H HN 0.558 nan 8.280 nan 0.000 0.568 121 A N 1.567 124.473 122.820 0.143 0.000 2.317 121 A HA 0.497 4.816 4.320 -0.001 0.000 0.327 121 A C -0.104 177.529 177.584 0.080 0.000 1.178 121 A CA -0.654 51.433 52.037 0.083 0.000 0.817 121 A CB 0.295 19.328 19.000 0.055 0.000 1.189 121 A HN 0.544 nan 8.150 nan 0.000 0.489 122 I N 2.390 122.988 120.570 0.046 0.000 2.342 122 I HA 0.308 4.477 4.170 -0.001 0.000 0.291 122 I C -0.157 175.960 176.117 -0.000 0.000 1.010 122 I CA -0.095 61.216 61.300 0.018 0.000 1.308 122 I CB 1.435 39.477 38.000 0.070 0.000 1.400 122 I HN 0.677 nan 8.210 nan 0.000 0.488 123 M N 7.814 127.403 119.600 -0.018 0.000 2.465 123 M HA 0.574 5.053 4.480 -0.001 0.000 0.316 123 M C -1.168 175.136 176.300 0.008 0.000 1.121 123 M CA -0.191 55.046 55.300 -0.104 0.000 0.934 123 M CB 1.901 34.297 32.600 -0.340 0.000 1.692 123 M HN 0.326 nan 8.290 nan 0.000 0.444 124 I N 4.257 124.790 120.570 -0.060 0.000 2.406 124 I HA 0.369 4.539 4.170 -0.001 0.000 0.290 124 I C -0.331 175.729 176.117 -0.094 0.000 0.999 124 I CA -0.735 60.572 61.300 0.012 0.000 1.124 124 I CB 1.359 39.325 38.000 -0.056 0.000 1.289 124 I HN 0.613 nan 8.210 nan 0.000 0.441 125 H N 3.412 122.521 119.070 0.066 0.000 2.570 125 H HA 0.383 4.938 4.556 -0.001 0.000 0.342 125 H C 0.684 176.120 175.328 0.180 0.000 1.245 125 H CA -0.475 55.633 56.048 0.100 0.000 1.318 125 H CB 1.952 31.787 29.762 0.120 0.000 1.694 125 H HN 0.717 nan 8.280 nan 0.000 0.592 126 A N 1.670 124.648 122.820 0.264 0.000 1.897 126 A HA 0.045 4.364 4.320 -0.001 0.000 0.215 126 A C 1.454 179.103 177.584 0.108 0.000 1.181 126 A CA 1.291 53.445 52.037 0.196 0.000 0.620 126 A CB -0.689 18.378 19.000 0.112 0.000 0.821 126 A HN 0.673 nan 8.150 nan 0.000 0.443 127 G N -1.811 107.040 108.800 0.085 0.000 2.543 127 G HA2 0.474 4.434 3.960 -0.001 0.000 0.290 127 G HA3 0.474 4.434 3.960 -0.001 0.000 0.290 127 G C 0.527 175.394 174.900 -0.055 0.000 1.310 127 G CA -0.053 45.037 45.100 -0.018 0.000 1.025 127 G HN 0.599 nan 8.290 nan 0.000 0.502 128 G N -1.733 107.017 108.800 -0.084 0.000 2.582 128 G HA2 0.457 4.417 3.960 -0.001 0.000 0.232 128 G HA3 0.457 4.417 3.960 -0.001 0.000 0.232 128 G C -1.167 173.699 174.900 -0.058 0.000 1.458 128 G CA -0.062 44.993 45.100 -0.075 0.000 1.062 128 G HN 0.562 nan 8.290 nan 0.000 0.566 129 D N -0.858 119.489 120.400 -0.088 0.000 2.591 129 D HA 0.101 4.740 4.640 -0.001 0.000 0.222 129 D C 0.028 176.156 176.300 -0.287 0.000 1.360 129 D CA -0.631 53.270 54.000 -0.165 0.000 0.967 129 D CB 0.834 41.534 40.800 -0.167 0.000 1.456 129 D HN 0.265 nan 8.370 nan 0.000 0.588 130 N N 2.756 121.335 118.700 -0.201 0.000 2.268 130 N HA -0.049 4.690 4.740 -0.001 0.000 0.204 130 N C -0.125 175.257 175.510 -0.213 0.000 1.124 130 N CA 0.042 53.007 53.050 -0.143 0.000 0.838 130 N CB -0.343 38.119 38.487 -0.042 0.000 0.994 130 N HN 0.474 nan 8.380 nan 0.000 0.489 131 H N -1.187 117.783 119.070 -0.166 0.000 2.791 131 H HA -0.157 4.398 4.556 -0.001 0.000 0.302 131 H C -0.642 174.381 175.328 -0.508 0.000 1.198 131 H CA 1.113 56.847 56.048 -0.523 0.000 1.145 131 H CB -1.976 27.026 29.762 -1.266 0.000 1.385 131 H HN 0.539 nan 8.280 nan 0.000 0.409 132 S N -1.039 114.621 115.700 -0.068 0.000 2.588 132 S HA 0.266 4.736 4.470 -0.001 0.000 0.269 132 S C 0.223 174.832 174.600 0.016 0.000 1.157 132 S CA -0.632 57.533 58.200 -0.059 0.000 0.824 132 S CB 1.771 64.931 63.200 -0.066 0.000 1.126 132 S HN 0.113 nan 8.310 nan 0.000 0.464 133 D N 1.413 121.808 120.400 -0.009 0.000 2.340 133 D HA 0.193 4.832 4.640 -0.001 0.000 0.220 133 D C -0.090 176.190 176.300 -0.034 0.000 1.039 133 D CA 0.715 54.698 54.000 -0.028 0.000 0.866 133 D CB 0.205 40.986 40.800 -0.032 0.000 0.913 133 D HN 0.409 nan 8.370 nan 0.000 0.523 134 M N 0.297 119.882 119.600 -0.025 0.000 2.465 134 M HA 0.243 4.722 4.480 -0.001 0.000 0.316 134 M C -1.921 174.369 176.300 -0.017 0.000 1.121 134 M CA -1.928 53.360 55.300 -0.019 0.000 0.934 134 M CB 2.124 34.719 32.600 -0.008 0.000 1.692 134 M HN -0.367 nan 8.290 nan 0.000 0.444 135 P HA 0.031 nan 4.420 nan 0.000 0.227 135 P C -0.360 176.923 177.300 -0.028 0.000 1.161 135 P CA 1.038 64.127 63.100 -0.017 0.000 0.788 135 P CB 0.335 32.028 31.700 -0.011 0.000 0.822 136 K N 0.027 120.403 120.400 -0.040 0.000 2.164 136 K HA 0.602 4.922 4.320 -0.001 0.000 0.258 136 K C -0.121 176.432 176.600 -0.079 0.000 0.951 136 K CA -0.739 55.515 56.287 -0.055 0.000 0.844 136 K CB 1.192 33.657 32.500 -0.058 0.000 1.099 136 K HN -0.110 nan 8.250 nan 0.000 0.435 137 A N 2.463 125.231 122.820 -0.086 0.000 2.483 137 A HA 0.199 4.519 4.320 -0.001 0.000 0.238 137 A C 0.269 177.730 177.584 -0.206 0.000 1.070 137 A CA 0.035 52.001 52.037 -0.118 0.000 0.770 137 A CB -0.536 18.399 19.000 -0.108 0.000 1.008 137 A HN 0.910 nan 8.150 nan 0.000 0.497 138 L N 0.598 121.647 121.223 -0.290 0.000 3.843 138 L HA -0.319 4.021 4.340 -0.001 0.000 0.411 138 L C 1.412 177.865 176.870 -0.695 0.000 1.205 138 L CA 0.638 55.091 54.840 -0.646 0.000 0.945 138 L CB -2.093 39.602 42.059 -0.607 0.000 1.929 138 L HN 1.995 nan 8.230 nan 0.000 0.934 139 G N -1.534 107.063 108.800 -0.339 0.000 2.189 139 G HA2 -0.046 3.913 3.960 -0.001 0.000 0.267 139 G HA3 -0.046 3.913 3.960 -0.001 0.000 0.267 139 G C 1.116 175.933 174.900 -0.137 0.000 0.975 139 G CA 0.642 45.646 45.100 -0.160 0.000 0.644 139 G HN 1.946 nan 8.290 nan 0.000 0.537 140 G N -1.311 107.399 108.800 -0.151 0.000 2.137 140 G HA2 0.135 4.094 3.960 -0.001 0.000 0.237 140 G HA3 0.135 4.094 3.960 -0.001 0.000 0.237 140 G C 1.818 176.665 174.900 -0.089 0.000 1.002 140 G CA 1.054 46.095 45.100 -0.099 0.000 0.702 140 G HN 1.900 nan 8.290 nan 0.000 0.515 141 G N -0.101 108.612 108.800 -0.145 0.000 2.432 141 G HA2 0.407 4.366 3.960 -0.001 0.000 0.219 141 G HA3 0.407 4.366 3.960 -0.001 0.000 0.219 141 G C 1.931 176.837 174.900 0.011 0.000 1.135 141 G CA 1.777 46.797 45.100 -0.134 0.000 0.767 141 G HN 2.196 nan 8.290 nan 0.000 0.550 142 G N 0.005 108.805 108.800 0.001 0.000 2.566 142 G HA2 0.160 4.119 3.960 -0.001 0.000 0.280 142 G HA3 0.160 4.119 3.960 -0.001 0.000 0.280 142 G C 0.655 175.701 174.900 0.245 0.000 1.225 142 G CA 0.674 45.827 45.100 0.088 0.000 0.966 142 G HN 1.540 nan 8.290 nan 0.000 0.560 143 A N 0.105 123.023 122.820 0.164 0.000 2.507 143 A HA 0.513 4.832 4.320 -0.001 0.000 0.235 143 A C 0.975 178.635 177.584 0.126 0.000 1.070 143 A CA 1.211 53.329 52.037 0.134 0.000 0.768 143 A CB 0.040 19.078 19.000 0.065 0.000 1.011 143 A HN 0.845 nan 8.150 nan 0.000 0.502 144 R N 0.943 121.432 120.500 -0.019 0.000 2.221 144 R HA 0.352 4.692 4.340 -0.001 0.000 0.327 144 R C 0.847 177.072 176.300 -0.125 0.000 1.033 144 R CA 0.075 56.045 56.100 -0.216 0.000 0.887 144 R CB 0.986 31.123 30.300 -0.272 0.000 1.057 144 R HN 0.644 nan 8.270 nan 0.000 0.455 145 V N -0.778 119.061 119.914 -0.125 0.000 3.307 145 V HA 0.492 4.611 4.120 -0.001 0.000 0.244 145 V C 0.556 176.593 176.094 -0.095 0.000 1.196 145 V CA 0.417 62.669 62.300 -0.080 0.000 1.132 145 V CB 0.364 32.160 31.823 -0.046 0.000 0.875 145 V HN 0.618 nan 8.190 nan 0.000 0.468 146 A N -1.064 121.686 122.820 -0.117 0.000 2.498 146 A HA 0.876 5.196 4.320 -0.001 0.000 0.298 146 A C -1.073 176.456 177.584 -0.093 0.000 1.075 146 A CA 0.044 52.024 52.037 -0.094 0.000 0.714 146 A CB 1.938 20.884 19.000 -0.090 0.000 1.299 146 A HN 0.909 nan 8.150 nan 0.000 0.407 147 c N -0.113 118.449 118.600 -0.064 0.000 3.311 147 c HA 0.948 5.517 4.570 -0.001 0.000 0.325 147 c C -0.170 173.907 174.090 -0.022 0.000 1.352 147 c CA 0.592 56.887 56.329 -0.058 0.000 1.308 147 c CB 1.223 43.680 42.510 -0.089 0.000 1.619 147 c HN 2.069 nan 8.230 nan 0.000 0.469 148 G N 1.803 110.601 108.800 -0.004 0.000 2.742 148 G HA2 0.601 4.560 3.960 -0.001 0.000 0.296 148 G HA3 0.601 4.560 3.960 -0.001 0.000 0.296 148 G C -1.963 172.947 174.900 0.018 0.000 1.436 148 G CA -0.272 44.836 45.100 0.013 0.000 0.928 148 G HN 0.965 nan 8.290 nan 0.000 0.520 149 V N 2.269 122.190 119.914 0.011 0.000 2.427 149 V HA 0.352 4.472 4.120 -0.001 0.000 0.286 149 V C 0.458 176.560 176.094 0.013 0.000 1.034 149 V CA -0.617 61.688 62.300 0.009 0.000 0.893 149 V CB 1.544 33.362 31.823 -0.007 0.000 0.982 149 V HN 0.626 nan 8.190 nan 0.000 0.452 150 I N 5.558 126.139 120.570 0.018 0.000 2.471 150 I HA 0.203 4.373 4.170 -0.001 0.000 0.294 150 I C 0.395 176.508 176.117 -0.007 0.000 1.123 150 I CA 0.842 62.152 61.300 0.016 0.000 1.336 150 I CB -0.466 37.554 38.000 0.033 0.000 1.430 150 I HN 0.899 nan 8.210 nan 0.000 0.533 151 Q N 0.000 119.797 119.800 -0.005 0.000 2.315 151 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 151 Q CA 0.000 55.796 55.803 -0.011 0.000 1.022 151 Q CB 0.000 28.728 28.738 -0.016 0.000 1.108 151 Q HN 0.000 nan 8.270 nan 0.000 0.481