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 1pbo_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQEEEAEQNL SELSGPWRTV YIGSTNPEKI QENGPFRTYF RELVFDDEKG DATA SEQUENCE TVDFYFSVKR DGKWKNVHVK ATKQDDGTYV ADYEGQNVFK IVSLSRTHLV DATA SEQUENCE AHNINVDKHG QKTELTGLFV KLNVEDEDLE KFWKLTEDKG IDKKNVVNFL DATA SEQUENCE ENEDHPH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.589 177.584 0.008 0.000 1.274 1 A CA 0.000 52.042 52.037 0.008 0.000 0.836 1 A CB 0.000 19.006 19.000 0.009 0.000 0.831 2 Q N 0.581 120.387 119.800 0.009 0.000 2.353 2 Q HA 0.619 4.958 4.340 -0.001 0.000 0.275 2 Q C -1.349 174.657 176.000 0.011 0.000 1.029 2 Q CA -0.292 55.517 55.803 0.010 0.000 0.848 2 Q CB 1.435 30.179 28.738 0.010 0.000 1.390 2 Q HN 0.718 nan 8.270 nan 0.000 0.401 3 E N 1.348 121.554 120.200 0.010 0.000 2.183 3 E HA 0.608 4.958 4.350 -0.001 0.000 0.271 3 E C -1.057 175.550 176.600 0.012 0.000 0.919 3 E CA -0.932 55.474 56.400 0.011 0.000 0.781 3 E CB 1.950 31.656 29.700 0.010 0.000 1.140 3 E HN 0.692 nan 8.360 nan 0.000 0.402 4 E N 2.258 122.465 120.200 0.013 0.000 2.331 4 E HA 0.425 4.775 4.350 -0.001 0.000 0.275 4 E C -1.144 175.465 176.600 0.014 0.000 0.895 4 E CA -0.976 55.432 56.400 0.014 0.000 0.753 4 E CB 2.067 31.776 29.700 0.015 0.000 1.216 4 E HN 0.515 nan 8.360 nan 0.000 0.434 5 E N 0.932 121.141 120.200 0.014 0.000 2.183 5 E HA 0.519 4.868 4.350 -0.001 0.000 0.271 5 E C -0.954 175.656 176.600 0.016 0.000 0.919 5 E CA -0.958 55.451 56.400 0.015 0.000 0.781 5 E CB 1.963 31.672 29.700 0.014 0.000 1.140 5 E HN 0.632 nan 8.360 nan 0.000 0.402 6 A N 3.148 125.978 122.820 0.017 0.000 2.477 6 A HA 0.029 4.349 4.320 -0.001 0.000 0.246 6 A C 0.224 177.819 177.584 0.019 0.000 1.078 6 A CA -0.090 51.959 52.037 0.019 0.000 0.770 6 A CB 0.222 19.235 19.000 0.022 0.000 1.011 6 A HN 0.746 nan 8.150 nan 0.000 0.494 7 E N 2.677 122.888 120.200 0.019 0.000 2.406 7 E HA 0.016 4.365 4.350 -0.001 0.000 0.258 7 E C -0.226 176.386 176.600 0.019 0.000 1.043 7 E CA -0.184 56.227 56.400 0.018 0.000 0.929 7 E CB 0.361 30.072 29.700 0.018 0.000 0.969 7 E HN 0.601 nan 8.360 nan 0.000 0.462 8 Q N 2.582 122.392 119.800 0.017 0.000 2.368 8 Q HA 0.228 4.568 4.340 -0.001 0.000 0.237 8 Q C -0.727 175.280 176.000 0.012 0.000 0.987 8 Q CA 0.090 55.902 55.803 0.016 0.000 0.896 8 Q CB 1.283 30.029 28.738 0.013 0.000 1.241 8 Q HN 0.780 nan 8.270 nan 0.000 0.485 9 N N -1.373 117.331 118.700 0.007 0.000 4.104 9 N HA 0.035 4.775 4.740 -0.001 0.000 0.214 9 N C 0.171 175.672 175.510 -0.014 0.000 1.270 9 N CA -0.652 52.399 53.050 0.001 0.000 0.894 9 N CB -0.106 38.392 38.487 0.017 0.000 1.495 9 N HN 0.376 nan 8.380 nan 0.000 0.506 10 L N -0.130 121.070 121.223 -0.039 0.000 2.151 10 L HA -0.237 4.103 4.340 -0.001 0.000 0.215 10 L C 1.672 178.558 176.870 0.026 0.000 1.084 10 L CA 1.918 56.698 54.840 -0.100 0.000 0.764 10 L CB -0.684 41.351 42.059 -0.039 0.000 0.891 10 L HN 0.705 nan 8.230 nan 0.000 0.435 11 S N -0.502 115.241 115.700 0.071 0.000 2.370 11 S HA -0.163 4.307 4.470 -0.001 0.000 0.226 11 S C 1.724 176.391 174.600 0.112 0.000 1.033 11 S CA 1.147 59.412 58.200 0.107 0.000 1.011 11 S CB -0.184 63.062 63.200 0.076 0.000 0.852 11 S HN 0.434 nan 8.310 nan 0.000 0.457 12 E N 1.186 121.430 120.200 0.075 0.000 2.333 12 E HA 0.003 4.352 4.350 -0.001 0.000 0.198 12 E C 1.775 178.445 176.600 0.116 0.000 1.007 12 E CA 0.415 56.861 56.400 0.077 0.000 0.845 12 E CB -0.320 29.408 29.700 0.046 0.000 0.766 12 E HN 0.518 nan 8.360 nan 0.000 0.507 13 L N 0.458 121.764 121.223 0.138 0.000 2.313 13 L HA 0.009 4.349 4.340 -0.001 0.000 0.214 13 L C 1.055 178.261 176.870 0.560 0.000 1.119 13 L CA 0.051 55.049 54.840 0.262 0.000 0.809 13 L CB -0.158 41.887 42.059 -0.023 0.000 0.933 13 L HN -0.145 nan 8.230 nan 0.000 0.449 14 S N -0.179 115.807 115.700 0.476 0.000 2.573 14 S HA 0.464 4.933 4.470 -0.001 0.000 0.277 14 S C 0.542 175.336 174.600 0.322 0.000 1.346 14 S CA 0.390 58.842 58.200 0.420 0.000 1.034 14 S CB 1.067 64.415 63.200 0.247 0.000 0.879 14 S HN 0.513 nan 8.310 nan 0.000 0.528 15 G N 1.937 110.918 108.800 0.302 0.000 2.325 15 G HA2 0.147 4.107 3.960 -0.001 0.000 0.285 15 G HA3 0.147 4.107 3.960 -0.001 0.000 0.285 15 G C -3.545 171.488 174.900 0.220 0.000 1.303 15 G CA -1.075 44.133 45.100 0.180 0.000 0.970 15 G HN 0.490 nan 8.290 nan 0.000 0.490 16 P HA 0.399 nan 4.420 nan 0.000 0.271 16 P C -1.237 176.106 177.300 0.073 0.000 1.216 16 P CA 0.342 63.500 63.100 0.098 0.000 0.771 16 P CB 0.611 32.322 31.700 0.019 0.000 0.864 17 W N 2.684 124.071 121.300 0.146 0.000 3.033 17 W HA 0.440 5.100 4.660 0.000 0.000 0.336 17 W C 0.032 176.727 176.519 0.293 0.000 1.173 17 W CA -0.414 57.070 57.345 0.233 0.000 1.185 17 W CB 1.987 31.629 29.460 0.303 0.000 1.425 17 W HN 0.122 nan 8.180 nan 0.000 0.536 18 R N 0.958 121.768 120.500 0.516 0.000 2.744 18 R HA 0.502 4.841 4.340 -0.001 0.000 0.279 18 R C -0.658 175.863 176.300 0.369 0.000 0.977 18 R CA -1.004 55.328 56.100 0.387 0.000 0.906 18 R CB 1.787 32.205 30.300 0.198 0.000 1.197 18 R HN 0.412 nan 8.270 nan 0.000 0.463 19 T N 0.252 114.939 114.554 0.222 0.000 2.806 19 T HA 0.317 4.667 4.350 -0.001 0.000 0.290 19 T C 0.916 175.491 174.700 -0.209 0.000 0.966 19 T CA -0.453 61.602 62.100 -0.074 0.000 1.060 19 T CB 0.783 69.525 68.868 -0.210 0.000 0.927 19 T HN 0.215 nan 8.240 nan 0.000 0.485 20 V N 4.518 124.224 119.914 -0.347 0.000 2.490 20 V HA 0.303 4.422 4.120 -0.001 0.000 0.238 20 V C -0.311 175.470 176.094 -0.521 0.000 1.056 20 V CA 0.603 62.657 62.300 -0.410 0.000 1.075 20 V CB -0.269 31.320 31.823 -0.389 0.000 0.746 20 V HN 0.813 nan 8.190 nan 0.000 0.479 21 Y N -1.295 118.805 120.300 -0.333 0.000 2.524 21 Y HA 0.724 5.273 4.550 -0.001 0.000 0.347 21 Y C -0.537 175.135 175.900 -0.378 0.000 1.005 21 Y CA -1.528 56.401 58.100 -0.285 0.000 1.025 21 Y CB 1.857 40.195 38.460 -0.204 0.000 1.275 21 Y HN -0.034 nan 8.280 nan 0.000 0.460 22 I N 1.813 122.342 120.570 -0.069 0.000 2.534 22 I HA 0.595 4.764 4.170 -0.001 0.000 0.288 22 I C -0.071 176.002 176.117 -0.073 0.000 1.077 22 I CA -0.668 60.558 61.300 -0.124 0.000 1.051 22 I CB 2.211 40.137 38.000 -0.123 0.000 1.234 22 I HN 0.764 nan 8.210 nan 0.000 0.425 23 G N 2.895 111.646 108.800 -0.082 0.000 2.400 23 G HA2 0.617 4.576 3.960 -0.001 0.000 0.333 23 G HA3 0.617 4.576 3.960 -0.001 0.000 0.333 23 G C -1.236 173.625 174.900 -0.065 0.000 1.143 23 G CA -0.407 44.646 45.100 -0.079 0.000 0.914 23 G HN 0.451 nan 8.290 nan 0.000 0.480 24 S N -0.360 115.305 115.700 -0.058 0.000 2.575 24 S HA 0.466 4.935 4.470 -0.001 0.000 0.278 24 S C 1.293 175.864 174.600 -0.048 0.000 1.139 24 S CA 0.128 58.290 58.200 -0.062 0.000 0.954 24 S CB 1.474 64.639 63.200 -0.058 0.000 1.054 24 S HN 0.980 nan 8.310 nan 0.000 0.483 25 T N 1.062 115.589 114.554 -0.045 0.000 2.962 25 T HA 0.029 4.379 4.350 -0.001 0.000 0.270 25 T C 0.588 175.272 174.700 -0.027 0.000 1.088 25 T CA 0.780 62.861 62.100 -0.032 0.000 1.127 25 T CB -0.382 68.472 68.868 -0.023 0.000 0.883 25 T HN 0.449 nan 8.240 nan 0.000 0.493 26 N N 2.054 120.735 118.700 -0.031 0.000 2.518 26 N HA 0.305 5.045 4.740 -0.001 0.000 0.254 26 N C -2.084 173.421 175.510 -0.008 0.000 0.979 26 N CA -2.646 50.394 53.050 -0.015 0.000 0.930 26 N CB 2.229 40.709 38.487 -0.012 0.000 1.152 26 N HN -0.042 nan 8.380 nan 0.000 0.505 27 P HA -0.097 nan 4.420 nan 0.000 0.222 27 P C 0.343 177.655 177.300 0.021 0.000 1.147 27 P CA 1.073 64.176 63.100 0.005 0.000 0.790 27 P CB 0.602 32.303 31.700 0.001 0.000 0.780 28 E N 0.278 120.492 120.200 0.024 0.000 2.204 28 E HA -0.138 4.212 4.350 -0.001 0.000 0.194 28 E C 1.891 178.526 176.600 0.059 0.000 0.989 28 E CA 0.761 57.182 56.400 0.036 0.000 0.824 28 E CB -0.194 29.527 29.700 0.035 0.000 0.756 28 E HN 0.213 nan 8.360 nan 0.000 0.477 29 K N 0.718 121.161 120.400 0.072 0.000 2.148 29 K HA -0.076 4.243 4.320 -0.001 0.000 0.204 29 K C 2.040 178.739 176.600 0.165 0.000 1.050 29 K CA 0.906 57.278 56.287 0.142 0.000 0.942 29 K CB -0.048 32.529 32.500 0.128 0.000 0.724 29 K HN 0.395 nan 8.250 nan 0.000 0.446 30 I N -2.323 118.307 120.570 0.101 0.000 3.974 30 I HA 0.192 4.362 4.170 -0.001 0.000 0.334 30 I C 0.335 176.492 176.117 0.067 0.000 1.437 30 I CA -0.531 60.824 61.300 0.092 0.000 1.113 30 I CB 0.193 38.228 38.000 0.057 0.000 1.063 30 I HN -0.169 nan 8.210 nan 0.000 0.400 31 Q N 1.863 121.697 119.800 0.057 0.000 2.316 31 Q HA 0.211 4.551 4.340 -0.001 0.000 0.215 31 Q C -0.172 175.854 176.000 0.044 0.000 1.020 31 Q CA -0.744 55.086 55.803 0.045 0.000 0.970 31 Q CB 0.772 29.530 28.738 0.033 0.000 1.187 31 Q HN 0.220 nan 8.270 nan 0.000 0.546 32 E N 1.532 121.753 120.200 0.034 0.000 2.480 32 E HA -0.098 4.252 4.350 -0.001 0.000 0.258 32 E C -0.270 176.326 176.600 -0.007 0.000 0.984 32 E CA 0.381 56.790 56.400 0.015 0.000 0.930 32 E CB -0.018 29.687 29.700 0.009 0.000 0.936 32 E HN 0.635 nan 8.360 nan 0.000 0.466 33 N N -0.143 118.537 118.700 -0.033 0.000 2.994 33 N HA -0.126 4.614 4.740 -0.001 0.000 0.221 33 N C 0.216 175.723 175.510 -0.004 0.000 0.900 33 N CA 1.121 54.146 53.050 -0.042 0.000 1.008 33 N CB -0.959 37.504 38.487 -0.039 0.000 1.053 33 N HN 0.612 nan 8.380 nan 0.000 0.580 34 G N 0.223 109.040 108.800 0.029 0.000 2.467 34 G HA2 0.383 4.343 3.960 -0.001 0.000 0.257 34 G HA3 0.383 4.343 3.960 -0.001 0.000 0.257 34 G C -1.114 173.828 174.900 0.070 0.000 1.227 34 G CA -0.570 44.568 45.100 0.063 0.000 0.835 34 G HN 0.039 nan 8.290 nan 0.000 0.556 35 P HA 0.013 nan 4.420 nan 0.000 0.237 35 P C 0.418 177.645 177.300 -0.122 0.000 1.178 35 P CA 0.717 63.790 63.100 -0.046 0.000 0.766 35 P CB 0.178 31.750 31.700 -0.214 0.000 0.876 36 F N -0.591 119.418 119.950 0.098 0.000 2.661 36 F HA 0.306 4.833 4.527 -0.001 0.000 0.306 36 F C 1.596 177.399 175.800 0.005 0.000 1.094 36 F CA -0.420 57.612 58.000 0.053 0.000 1.254 36 F CB 0.167 39.181 39.000 0.025 0.000 1.040 36 F HN -0.299 nan 8.300 nan 0.000 0.562 37 R N 1.935 122.527 120.500 0.153 0.000 4.138 37 R HA 0.109 4.449 4.340 -0.001 0.000 0.206 37 R C -0.186 176.206 176.300 0.154 0.000 1.667 37 R CA -0.011 56.157 56.100 0.113 0.000 1.481 37 R CB -0.549 29.833 30.300 0.136 0.000 1.388 37 R HN 0.119 nan 8.270 nan 0.000 0.776 38 T N -0.881 113.706 114.554 0.056 0.000 2.767 38 T HA 0.235 4.585 4.350 -0.001 0.000 0.288 38 T C -0.422 174.390 174.700 0.186 0.000 0.963 38 T CA -0.545 61.622 62.100 0.112 0.000 1.019 38 T CB 0.782 69.417 68.868 -0.388 0.000 0.923 38 T HN 0.171 nan 8.240 nan 0.000 0.468 39 Y N 3.125 123.657 120.300 0.386 0.000 2.477 39 Y HA 0.418 4.968 4.550 -0.001 0.000 0.349 39 Y C 0.269 176.496 175.900 0.544 0.000 0.977 39 Y CA -1.401 56.922 58.100 0.371 0.000 1.214 39 Y CB 0.164 38.782 38.460 0.264 0.000 1.124 39 Y HN 0.569 nan 8.280 nan 0.000 0.521 40 F N 3.468 123.630 119.950 0.353 0.000 2.518 40 F HA 0.207 4.733 4.527 -0.001 0.000 0.359 40 F C 1.297 177.282 175.800 0.309 0.000 1.118 40 F CA -0.303 57.903 58.000 0.344 0.000 1.287 40 F CB 0.857 40.052 39.000 0.324 0.000 1.132 40 F HN 0.551 nan 8.300 nan 0.000 0.587 41 R N 0.555 121.271 120.500 0.359 0.000 2.197 41 R HA 0.258 4.597 4.340 -0.001 0.000 0.188 41 R C -0.302 176.101 176.300 0.173 0.000 1.015 41 R CA 0.015 56.239 56.100 0.206 0.000 1.132 41 R CB 0.573 30.928 30.300 0.092 0.000 1.134 41 R HN 0.584 nan 8.270 nan 0.000 0.560 42 E N 0.238 120.530 120.200 0.153 0.000 2.412 42 E HA 0.476 4.826 4.350 -0.001 0.000 0.279 42 E C -1.659 174.998 176.600 0.095 0.000 0.984 42 E CA -0.501 55.991 56.400 0.154 0.000 0.788 42 E CB 2.800 32.499 29.700 -0.002 0.000 1.277 42 E HN -0.071 nan 8.360 nan 0.000 0.455 43 L N 1.504 122.762 121.223 0.059 0.000 2.422 43 L HA 0.596 4.936 4.340 -0.001 0.000 0.264 43 L C -1.180 175.560 176.870 -0.217 0.000 0.984 43 L CA -1.055 53.590 54.840 -0.326 0.000 0.819 43 L CB 2.259 43.879 42.059 -0.731 0.000 1.330 43 L HN 0.262 nan 8.230 nan 0.000 0.410 44 V N 2.583 122.270 119.914 -0.378 0.000 2.380 44 V HA 0.397 4.517 4.120 -0.001 0.000 0.286 44 V C -0.634 175.253 176.094 -0.346 0.000 1.015 44 V CA -0.422 61.766 62.300 -0.187 0.000 0.834 44 V CB 1.351 33.165 31.823 -0.016 0.000 1.009 44 V HN 0.379 nan 8.190 nan 0.000 0.428 45 F N 2.648 122.560 119.950 -0.063 0.000 2.404 45 F HA 0.464 4.990 4.527 -0.001 0.000 0.345 45 F C 0.628 176.426 175.800 -0.003 0.000 1.110 45 F CA -0.194 57.771 58.000 -0.058 0.000 1.130 45 F CB 1.128 40.105 39.000 -0.038 0.000 1.129 45 F HN 0.399 nan 8.300 nan 0.000 0.500 46 D N 3.714 124.215 120.400 0.169 0.000 2.440 46 D HA 0.097 4.737 4.640 -0.001 0.000 0.252 46 D C 0.194 176.573 176.300 0.132 0.000 1.180 46 D CA -0.164 53.911 54.000 0.124 0.000 0.894 46 D CB 1.008 41.853 40.800 0.075 0.000 1.111 46 D HN 0.580 nan 8.370 nan 0.000 0.544 47 D N 2.171 122.642 120.400 0.118 0.000 2.123 47 D HA -0.170 4.469 4.640 -0.001 0.000 0.196 47 D C 1.310 177.651 176.300 0.068 0.000 0.992 47 D CA 1.001 55.058 54.000 0.094 0.000 0.833 47 D CB 0.583 41.425 40.800 0.070 0.000 0.954 47 D HN 0.614 nan 8.370 nan 0.000 0.455 48 E N 0.596 120.831 120.200 0.058 0.000 2.046 48 E HA -0.093 4.257 4.350 -0.001 0.000 0.190 48 E C 1.607 178.230 176.600 0.039 0.000 0.982 48 E CA 0.740 57.165 56.400 0.042 0.000 0.800 48 E CB 0.277 29.999 29.700 0.037 0.000 0.756 48 E HN 0.108 nan 8.360 nan 0.000 0.449 49 K N -0.672 119.756 120.400 0.047 0.000 2.444 49 K HA 0.078 4.397 4.320 -0.001 0.000 0.193 49 K C 0.666 177.294 176.600 0.047 0.000 1.024 49 K CA 0.549 56.861 56.287 0.041 0.000 1.077 49 K CB 0.779 33.304 32.500 0.043 0.000 0.833 49 K HN 0.237 nan 8.250 nan 0.000 0.517 50 G N 3.232 112.071 108.800 0.066 0.000 2.338 50 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.296 50 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.296 50 G C 0.072 175.054 174.900 0.136 0.000 1.040 50 G CA 0.900 46.047 45.100 0.078 0.000 1.004 50 G HN 0.405 nan 8.290 nan 0.000 0.509 51 T N -3.717 110.935 114.554 0.163 0.000 2.906 51 T HA 0.776 5.126 4.350 -0.001 0.000 0.295 51 T C -0.647 174.097 174.700 0.073 0.000 1.075 51 T CA -0.671 61.522 62.100 0.155 0.000 1.005 51 T CB 3.203 72.113 68.868 0.070 0.000 1.136 51 T HN 0.915 nan 8.240 nan 0.000 0.498 52 V N 1.468 121.343 119.914 -0.065 0.000 2.577 52 V HA 0.452 4.571 4.120 -0.001 0.000 0.303 52 V C -1.016 174.773 176.094 -0.508 0.000 1.042 52 V CA -0.841 61.181 62.300 -0.464 0.000 0.872 52 V CB 1.932 33.278 31.823 -0.796 0.000 0.998 52 V HN 0.994 nan 8.190 nan 0.000 0.423 53 D N 3.701 123.767 120.400 -0.557 0.000 2.193 53 D HA 0.528 5.167 4.640 -0.001 0.000 0.244 53 D C -1.119 174.735 176.300 -0.743 0.000 1.064 53 D CA -0.022 53.720 54.000 -0.430 0.000 0.845 53 D CB 2.208 42.976 40.800 -0.052 0.000 1.148 53 D HN 0.260 nan 8.370 nan 0.000 0.464 54 F N 1.487 121.085 119.950 -0.587 0.000 2.480 54 F HA 0.375 4.901 4.527 -0.001 0.000 0.329 54 F C -0.361 174.952 175.800 -0.813 0.000 1.091 54 F CA -0.780 56.840 58.000 -0.635 0.000 0.972 54 F CB 1.247 39.915 39.000 -0.553 0.000 1.150 54 F HN 0.208 nan 8.300 nan 0.000 0.467 55 Y N 3.648 123.847 120.300 -0.167 0.000 2.346 55 Y HA 0.579 5.129 4.550 -0.000 0.000 0.332 55 Y C -0.631 175.213 175.900 -0.093 0.000 0.985 55 Y CA -1.269 56.729 58.100 -0.170 0.000 1.112 55 Y CB 1.486 39.877 38.460 -0.116 0.000 1.170 55 Y HN 0.482 nan 8.280 nan 0.000 0.447 56 F N -1.256 118.697 119.950 0.004 0.000 2.779 56 F HA 0.876 5.402 4.527 -0.001 0.000 0.316 56 F C -1.203 174.697 175.800 0.167 0.000 1.164 56 F CA -1.440 56.612 58.000 0.088 0.000 0.924 56 F CB 1.213 40.249 39.000 0.060 0.000 1.348 56 F HN 0.140 nan 8.300 nan 0.000 0.467 57 S N 0.669 116.742 115.700 0.623 0.000 2.513 57 S HA 0.886 5.355 4.470 -0.001 0.000 0.299 57 S C -1.244 173.849 174.600 0.822 0.000 1.087 57 S CA -0.716 57.826 58.200 0.570 0.000 1.012 57 S CB 1.966 65.401 63.200 0.391 0.000 1.044 57 S HN 0.718 nan 8.310 nan 0.000 0.485 58 V N 1.564 121.905 119.914 0.712 0.000 2.808 58 V HA 0.495 4.615 4.120 -0.001 0.000 0.308 58 V C -0.574 175.608 176.094 0.148 0.000 1.099 58 V CA -1.021 61.582 62.300 0.506 0.000 0.920 58 V CB 1.968 34.028 31.823 0.394 0.000 1.014 58 V HN 0.833 nan 8.190 nan 0.000 0.425 59 K N 2.800 122.981 120.400 -0.365 0.000 2.250 59 K HA 0.529 4.848 4.320 -0.001 0.000 0.280 59 K C -0.448 175.970 176.600 -0.303 0.000 1.098 59 K CA -0.525 55.320 56.287 -0.737 0.000 0.916 59 K CB 0.466 32.191 32.500 -1.292 0.000 1.209 59 K HN 0.607 nan 8.250 nan 0.000 0.461 60 R N 3.093 123.488 120.500 -0.176 0.000 2.589 60 R HA 0.235 4.575 4.340 -0.001 0.000 0.293 60 R C -0.620 175.620 176.300 -0.100 0.000 0.963 60 R CA 0.188 56.231 56.100 -0.095 0.000 0.905 60 R CB 0.837 31.117 30.300 -0.033 0.000 1.144 60 R HN 0.861 nan 8.270 nan 0.000 0.459 61 D N 1.107 121.460 120.400 -0.077 0.000 3.639 61 D HA -0.249 4.390 4.640 -0.001 0.000 0.162 61 D C 0.722 176.970 176.300 -0.088 0.000 1.054 61 D CA 2.031 55.993 54.000 -0.063 0.000 1.085 61 D CB -1.124 39.648 40.800 -0.047 0.000 0.547 61 D HN 0.663 nan 8.370 nan 0.000 0.595 62 G N 0.157 108.909 108.800 -0.079 0.000 3.126 62 G HA2 0.287 4.246 3.960 -0.001 0.000 0.224 62 G HA3 0.287 4.246 3.960 -0.001 0.000 0.224 62 G C -0.195 174.632 174.900 -0.121 0.000 1.142 62 G CA 0.428 45.475 45.100 -0.089 0.000 0.759 62 G HN 0.528 nan 8.290 nan 0.000 0.550 63 K N -0.921 119.400 120.400 -0.132 0.000 2.400 63 K HA 0.489 4.809 4.320 -0.001 0.000 0.246 63 K C -1.391 175.103 176.600 -0.178 0.000 0.995 63 K CA -1.352 54.859 56.287 -0.127 0.000 0.840 63 K CB 1.538 34.018 32.500 -0.032 0.000 1.293 63 K HN 0.008 nan 8.250 nan 0.000 0.445 64 W N 1.593 122.823 121.300 -0.116 0.000 2.216 64 W HA 0.219 4.879 4.660 -0.001 0.000 0.326 64 W C 0.045 176.425 176.519 -0.232 0.000 1.319 64 W CA -0.172 57.067 57.345 -0.176 0.000 1.213 64 W CB 0.749 30.039 29.460 -0.284 0.000 1.171 64 W HN 0.124 nan 8.180 nan 0.000 0.557 65 K N 2.926 123.445 120.400 0.198 0.000 2.378 65 K HA 0.317 4.636 4.320 -0.001 0.000 0.252 65 K C -1.014 175.673 176.600 0.146 0.000 0.931 65 K CA -1.093 55.258 56.287 0.106 0.000 0.794 65 K CB 1.788 34.337 32.500 0.081 0.000 1.181 65 K HN 0.515 nan 8.250 nan 0.000 0.425 66 N N 0.626 119.370 118.700 0.074 0.000 2.456 66 N HA 0.442 5.182 4.740 -0.001 0.000 0.288 66 N C -0.966 174.504 175.510 -0.066 0.000 1.059 66 N CA -0.599 52.480 53.050 0.049 0.000 0.946 66 N CB 1.536 40.072 38.487 0.081 0.000 1.150 66 N HN 0.081 nan 8.380 nan 0.000 0.479 67 V N 1.563 121.306 119.914 -0.284 0.000 2.789 67 V HA 0.272 4.392 4.120 -0.001 0.000 0.311 67 V C -0.685 175.037 176.094 -0.620 0.000 1.073 67 V CA -0.768 61.236 62.300 -0.494 0.000 0.921 67 V CB 1.880 33.209 31.823 -0.823 0.000 1.009 67 V HN 0.735 nan 8.190 nan 0.000 0.426 68 H N 3.295 122.057 119.070 -0.514 0.000 2.529 68 H HA 0.814 5.370 4.556 -0.000 0.000 0.348 68 H C -2.119 172.945 175.328 -0.440 0.000 1.079 68 H CA -0.515 55.168 56.048 -0.608 0.000 1.198 68 H CB 2.197 31.691 29.762 -0.446 0.000 1.521 68 H HN 0.439 nan 8.280 nan 0.000 0.514 69 V N 5.732 125.060 119.914 -0.976 0.000 2.623 69 V HA 0.206 4.325 4.120 -0.001 0.000 0.304 69 V C -0.335 175.463 176.094 -0.495 0.000 1.054 69 V CA -0.900 61.031 62.300 -0.616 0.000 0.882 69 V CB 2.015 33.664 31.823 -0.289 0.000 1.002 69 V HN 0.708 nan 8.190 nan 0.000 0.424 70 K N 3.352 123.527 120.400 -0.375 0.000 2.185 70 K HA 0.838 5.157 4.320 -0.001 0.000 0.269 70 K C -0.441 176.193 176.600 0.057 0.000 0.987 70 K CA -0.296 55.910 56.287 -0.135 0.000 0.865 70 K CB 1.625 34.081 32.500 -0.073 0.000 1.090 70 K HN 0.866 nan 8.250 nan 0.000 0.450 71 A N 2.777 125.698 122.820 0.169 0.000 2.355 71 A HA 0.596 4.916 4.320 -0.001 0.000 0.324 71 A C -0.936 176.786 177.584 0.229 0.000 1.117 71 A CA -0.661 51.536 52.037 0.267 0.000 0.785 71 A CB 1.589 20.916 19.000 0.544 0.000 1.254 71 A HN 0.690 nan 8.150 nan 0.000 0.453 72 T N 1.695 116.351 114.554 0.170 0.000 2.841 72 T HA 0.389 4.739 4.350 -0.001 0.000 0.283 72 T C -0.072 174.581 174.700 -0.078 0.000 1.000 72 T CA -0.614 61.539 62.100 0.089 0.000 0.977 72 T CB 1.327 70.207 68.868 0.020 0.000 0.979 72 T HN 0.692 nan 8.240 nan 0.000 0.446 73 K N 2.160 122.401 120.400 -0.265 0.000 2.319 73 K HA 0.213 4.532 4.320 -0.001 0.000 0.265 73 K C -0.145 176.215 176.600 -0.399 0.000 1.000 73 K CA -0.157 55.682 56.287 -0.746 0.000 0.943 73 K CB 0.588 32.695 32.500 -0.654 0.000 0.950 73 K HN 0.587 nan 8.250 nan 0.000 0.485 74 Q N 1.338 120.892 119.800 -0.409 0.000 2.306 74 Q HA 0.105 4.444 4.340 -0.001 0.000 0.269 74 Q C -0.047 175.843 176.000 -0.183 0.000 1.053 74 Q CA -0.812 54.856 55.803 -0.226 0.000 0.879 74 Q CB 1.483 30.110 28.738 -0.185 0.000 1.344 74 Q HN 0.622 nan 8.270 nan 0.000 0.464 75 D N 0.707 121.038 120.400 -0.115 0.000 2.144 75 D HA -0.177 4.462 4.640 -0.001 0.000 0.199 75 D C 0.865 177.120 176.300 -0.076 0.000 0.984 75 D CA 1.503 55.453 54.000 -0.083 0.000 0.834 75 D CB -0.064 40.702 40.800 -0.056 0.000 0.955 75 D HN 0.576 nan 8.370 nan 0.000 0.465 76 D N -0.743 119.611 120.400 -0.076 0.000 2.378 76 D HA 0.055 4.694 4.640 -0.001 0.000 0.227 76 D C 1.587 177.850 176.300 -0.063 0.000 1.012 76 D CA 0.826 54.793 54.000 -0.055 0.000 0.905 76 D CB -0.427 40.347 40.800 -0.043 0.000 0.895 76 D HN 0.266 nan 8.370 nan 0.000 0.532 77 G N -0.360 108.373 108.800 -0.112 0.000 2.176 77 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.253 77 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.253 77 G C 0.541 175.348 174.900 -0.156 0.000 0.979 77 G CA 0.670 45.698 45.100 -0.121 0.000 0.641 77 G HN 0.810 nan 8.290 nan 0.000 0.530 78 T N -2.039 112.407 114.554 -0.179 0.000 2.824 78 T HA 0.693 5.043 4.350 -0.001 0.000 0.277 78 T C -0.258 174.191 174.700 -0.418 0.000 0.975 78 T CA -0.535 61.470 62.100 -0.159 0.000 0.966 78 T CB 1.913 70.725 68.868 -0.093 0.000 1.054 78 T HN 0.380 nan 8.240 nan 0.000 0.533 79 Y N -0.592 119.412 120.300 -0.493 0.000 2.462 79 Y HA 0.546 5.097 4.550 0.001 0.000 0.346 79 Y C 0.060 175.639 175.900 -0.535 0.000 0.976 79 Y CA -1.131 56.600 58.100 -0.614 0.000 1.044 79 Y CB 2.232 40.005 38.460 -1.145 0.000 1.230 79 Y HN 0.744 nan 8.280 nan 0.000 0.455 80 V N -0.003 119.832 119.914 -0.132 0.000 2.667 80 V HA 1.055 5.174 4.120 -0.001 0.000 0.308 80 V C -0.546 175.587 176.094 0.064 0.000 1.048 80 V CA -0.901 61.376 62.300 -0.039 0.000 0.928 80 V CB 1.295 33.101 31.823 -0.029 0.000 1.004 80 V HN 0.975 nan 8.190 nan 0.000 0.444 81 A N 2.052 124.945 122.820 0.123 0.000 2.604 81 A HA 0.666 4.986 4.320 -0.001 0.000 0.295 81 A C -1.394 176.274 177.584 0.139 0.000 1.067 81 A CA -0.487 51.644 52.037 0.157 0.000 0.683 81 A CB 1.877 21.024 19.000 0.245 0.000 1.281 81 A HN 0.973 nan 8.150 nan 0.000 0.407 82 D N 0.658 121.128 120.400 0.117 0.000 2.414 82 D HA 0.519 5.159 4.640 -0.001 0.000 0.232 82 D C -1.930 174.471 176.300 0.169 0.000 1.070 82 D CA 0.181 54.245 54.000 0.107 0.000 0.839 82 D CB 0.927 41.763 40.800 0.059 0.000 1.079 82 D HN 0.519 nan 8.370 nan 0.000 0.521 83 Y N 3.296 123.605 120.300 0.015 0.000 2.299 83 Y HA 0.091 4.640 4.550 -0.001 0.000 0.318 83 Y C -0.562 175.330 175.900 -0.013 0.000 1.205 83 Y CA -0.740 57.347 58.100 -0.020 0.000 1.106 83 Y CB 0.810 39.247 38.460 -0.038 0.000 1.246 83 Y HN 0.294 nan 8.280 nan 0.000 0.415 84 E N 3.564 123.395 120.200 -0.615 0.000 2.328 84 E HA -0.183 4.167 4.350 -0.001 0.000 0.233 84 E C 0.483 176.989 176.600 -0.157 0.000 1.219 84 E CA 1.826 57.942 56.400 -0.473 0.000 0.717 84 E CB -1.333 27.929 29.700 -0.730 0.000 1.210 84 E HN 1.509 nan 8.360 nan 0.000 0.381 85 G N -0.841 107.904 108.800 -0.093 0.000 2.342 85 G HA2 -0.115 3.844 3.960 -0.001 0.000 0.220 85 G HA3 -0.115 3.844 3.960 -0.001 0.000 0.220 85 G C -1.074 173.845 174.900 0.032 0.000 1.243 85 G CA -0.506 44.580 45.100 -0.023 0.000 1.083 85 G HN 0.055 nan 8.290 nan 0.000 0.500 86 Q N 0.864 120.691 119.800 0.045 0.000 2.245 86 Q HA 0.551 4.890 4.340 -0.001 0.000 0.256 86 Q C -0.432 175.623 176.000 0.092 0.000 0.942 86 Q CA -0.608 55.232 55.803 0.063 0.000 0.896 86 Q CB 1.651 30.411 28.738 0.036 0.000 1.272 86 Q HN 0.603 nan 8.270 nan 0.000 0.442 87 N N 0.688 119.460 118.700 0.120 0.000 2.249 87 N HA 0.478 5.218 4.740 -0.001 0.000 0.296 87 N C -1.282 174.301 175.510 0.122 0.000 1.051 87 N CA -0.377 52.763 53.050 0.149 0.000 0.815 87 N CB 2.565 41.207 38.487 0.259 0.000 1.487 87 N HN 0.157 nan 8.380 nan 0.000 0.475 88 V N 2.814 122.779 119.914 0.085 0.000 2.531 88 V HA 0.566 4.685 4.120 -0.001 0.000 0.301 88 V C -0.931 175.218 176.094 0.092 0.000 1.034 88 V CA -0.757 61.561 62.300 0.030 0.000 0.865 88 V CB 0.903 32.718 31.823 -0.013 0.000 0.995 88 V HN 0.619 nan 8.190 nan 0.000 0.424 89 F N 3.006 122.980 119.950 0.041 0.000 2.576 89 F HA 0.947 5.475 4.527 0.001 0.000 0.313 89 F C -0.808 175.065 175.800 0.122 0.000 1.078 89 F CA -1.502 56.511 58.000 0.022 0.000 0.921 89 F CB 1.861 40.870 39.000 0.015 0.000 1.232 89 F HN 0.385 nan 8.300 nan 0.000 0.459 90 K N 3.277 123.911 120.400 0.390 0.000 2.324 90 K HA 0.629 4.949 4.320 -0.001 0.000 0.253 90 K C -1.710 175.119 176.600 0.381 0.000 0.932 90 K CA -0.548 55.937 56.287 0.331 0.000 0.799 90 K CB 1.446 34.086 32.500 0.233 0.000 1.154 90 K HN 0.846 nan 8.250 nan 0.000 0.425 91 I N 6.373 127.155 120.570 0.352 0.000 2.301 91 I HA 0.063 4.232 4.170 -0.001 0.000 0.292 91 I C 1.307 177.545 176.117 0.203 0.000 1.046 91 I CA -0.503 60.959 61.300 0.269 0.000 1.282 91 I CB 1.298 39.439 38.000 0.235 0.000 1.409 91 I HN 0.670 nan 8.210 nan 0.000 0.484 92 V N 2.124 122.151 119.914 0.188 0.000 2.788 92 V HA 0.101 4.220 4.120 -0.001 0.000 0.251 92 V C 0.786 176.967 176.094 0.144 0.000 1.068 92 V CA 0.786 63.179 62.300 0.154 0.000 1.090 92 V CB 0.411 32.318 31.823 0.140 0.000 0.710 92 V HN 0.633 nan 8.190 nan 0.000 0.467 93 S N -0.346 115.447 115.700 0.155 0.000 2.572 93 S HA 0.717 5.186 4.470 -0.001 0.000 0.274 93 S C -1.377 173.218 174.600 -0.008 0.000 1.150 93 S CA -0.556 57.745 58.200 0.168 0.000 0.944 93 S CB 1.502 64.920 63.200 0.363 0.000 1.071 93 S HN 0.467 nan 8.310 nan 0.000 0.479 94 L N 3.725 124.891 121.223 -0.094 0.000 2.455 94 L HA 0.801 5.141 4.340 -0.001 0.000 0.264 94 L C -0.591 176.180 176.870 -0.165 0.000 0.968 94 L CA -0.140 54.567 54.840 -0.221 0.000 0.827 94 L CB 2.130 44.125 42.059 -0.106 0.000 1.317 94 L HN 0.903 nan 8.230 nan 0.000 0.407 95 S N 2.548 118.147 115.700 -0.168 0.000 2.757 95 S HA 0.390 4.859 4.470 -0.001 0.000 0.285 95 S C 0.440 175.090 174.600 0.083 0.000 1.196 95 S CA -0.819 57.393 58.200 0.021 0.000 0.856 95 S CB 1.723 65.026 63.200 0.172 0.000 1.212 95 S HN 0.733 nan 8.310 nan 0.000 0.516 96 R N 0.085 120.634 120.500 0.083 0.000 2.200 96 R HA -0.060 4.280 4.340 -0.001 0.000 0.234 96 R C 1.449 177.759 176.300 0.016 0.000 1.127 96 R CA 2.193 58.328 56.100 0.059 0.000 0.989 96 R CB -0.627 29.692 30.300 0.033 0.000 0.869 96 R HN 0.866 nan 8.270 nan 0.000 0.459 97 T N -3.678 110.919 114.554 0.072 0.000 2.958 97 T HA 0.104 4.453 4.350 -0.001 0.000 0.256 97 T C 0.207 174.987 174.700 0.132 0.000 0.983 97 T CA -0.243 61.860 62.100 0.005 0.000 0.924 97 T CB 0.046 68.936 68.868 0.036 0.000 1.136 97 T HN 0.542 nan 8.240 nan 0.000 0.506 98 H N -0.298 118.913 119.070 0.234 0.000 2.946 98 H HA 0.796 5.352 4.556 -0.001 0.000 0.365 98 H C -1.667 173.966 175.328 0.508 0.000 1.197 98 H CA -1.595 54.678 56.048 0.376 0.000 1.131 98 H CB 1.670 31.555 29.762 0.205 0.000 1.849 98 H HN 0.150 nan 8.280 nan 0.000 0.555 99 L N 2.327 123.758 121.223 0.347 0.000 2.528 99 L HA 0.523 4.862 4.340 -0.001 0.000 0.267 99 L C -1.872 175.203 176.870 0.341 0.000 0.961 99 L CA -0.740 54.217 54.840 0.194 0.000 0.866 99 L CB 1.545 43.648 42.059 0.073 0.000 1.248 99 L HN 0.676 nan 8.230 nan 0.000 0.404 100 V N 4.488 124.560 119.914 0.264 0.000 2.417 100 V HA 0.990 5.110 4.120 -0.001 0.000 0.291 100 V C 0.238 176.465 176.094 0.222 0.000 1.024 100 V CA 0.077 62.524 62.300 0.246 0.000 0.861 100 V CB 1.157 33.122 31.823 0.237 0.000 0.985 100 V HN 1.073 nan 8.190 nan 0.000 0.436 101 A N 3.279 126.235 122.820 0.228 0.000 2.515 101 A HA 0.797 5.117 4.320 -0.001 0.000 0.296 101 A C -1.189 176.536 177.584 0.234 0.000 1.094 101 A CA -0.606 51.566 52.037 0.226 0.000 0.718 101 A CB 1.838 20.945 19.000 0.179 0.000 1.307 101 A HN 0.958 nan 8.150 nan 0.000 0.408 102 H N 1.431 120.582 119.070 0.134 0.000 2.609 102 H HA 0.543 5.098 4.556 -0.001 0.000 0.344 102 H C -1.436 173.971 175.328 0.132 0.000 1.040 102 H CA -0.505 55.600 56.048 0.095 0.000 1.216 102 H CB 1.333 31.147 29.762 0.086 0.000 1.529 102 H HN 0.724 nan 8.280 nan 0.000 0.519 103 N N 4.430 122.994 118.700 -0.227 0.000 2.269 103 N HA 0.344 5.083 4.740 -0.001 0.000 0.304 103 N C -1.417 173.873 175.510 -0.366 0.000 1.072 103 N CA -0.561 52.361 53.050 -0.214 0.000 0.802 103 N CB 1.635 40.058 38.487 -0.106 0.000 1.348 103 N HN 0.536 nan 8.380 nan 0.000 0.484 104 I N 2.304 122.727 120.570 -0.245 0.000 2.382 104 I HA 0.302 4.472 4.170 -0.001 0.000 0.286 104 I C -0.406 175.663 176.117 -0.081 0.000 1.002 104 I CA -0.700 60.500 61.300 -0.166 0.000 1.135 104 I CB 1.341 39.271 38.000 -0.118 0.000 1.288 104 I HN 0.501 nan 8.210 nan 0.000 0.448 105 N N 6.314 124.953 118.700 -0.103 0.000 2.392 105 N HA 0.430 5.170 4.740 -0.001 0.000 0.283 105 N C -1.682 173.819 175.510 -0.014 0.000 1.003 105 N CA -0.344 52.681 53.050 -0.042 0.000 0.892 105 N CB 2.304 40.709 38.487 -0.137 0.000 1.193 105 N HN 0.254 nan 8.380 nan 0.000 0.487 106 V N 3.848 123.773 119.914 0.019 0.000 2.334 106 V HA 0.118 4.238 4.120 -0.001 0.000 0.281 106 V C -0.129 175.975 176.094 0.017 0.000 1.016 106 V CA -0.767 61.542 62.300 0.014 0.000 0.832 106 V CB 1.155 32.985 31.823 0.013 0.000 0.999 106 V HN 0.801 nan 8.190 nan 0.000 0.439 107 D N 5.591 125.999 120.400 0.013 0.000 2.414 107 D HA 0.073 4.713 4.640 -0.001 0.000 0.251 107 D C 1.140 177.402 176.300 -0.063 0.000 1.252 107 D CA -0.631 53.356 54.000 -0.021 0.000 0.999 107 D CB 0.676 41.463 40.800 -0.022 0.000 1.093 107 D HN 0.416 nan 8.370 nan 0.000 0.515 108 K N -0.274 120.028 120.400 -0.165 0.000 2.585 108 K HA -0.171 4.148 4.320 -0.001 0.000 0.194 108 K C 0.317 176.807 176.600 -0.183 0.000 1.037 108 K CA 1.016 57.186 56.287 -0.196 0.000 0.964 108 K CB -0.760 31.584 32.500 -0.261 0.000 0.787 108 K HN 0.599 nan 8.250 nan 0.000 0.488 109 H N -0.661 118.408 119.070 -0.001 0.000 2.592 109 H HA 0.199 4.755 4.556 -0.001 0.000 0.279 109 H C 0.867 176.196 175.328 0.001 0.000 1.089 109 H CA -0.099 55.948 56.048 -0.001 0.000 1.150 109 H CB 1.032 30.794 29.762 -0.001 0.000 1.575 109 H HN 0.484 nan 8.280 nan 0.000 0.547 110 G N 1.026 109.881 108.800 0.091 0.000 2.205 110 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.261 110 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.261 110 G C 0.248 175.177 174.900 0.049 0.000 0.980 110 G CA -0.176 44.959 45.100 0.058 0.000 0.632 110 G HN 0.423 nan 8.290 nan 0.000 0.533 111 Q N 0.518 120.356 119.800 0.064 0.000 2.313 111 Q HA 0.417 4.757 4.340 -0.001 0.000 0.266 111 Q C 0.168 176.183 176.000 0.024 0.000 0.989 111 Q CA 0.160 55.991 55.803 0.045 0.000 0.890 111 Q CB 1.084 29.859 28.738 0.061 0.000 1.200 111 Q HN 0.200 nan 8.270 nan 0.000 0.396 112 K N 2.292 122.699 120.400 0.012 0.000 2.185 112 K HA 0.354 4.673 4.320 -0.001 0.000 0.269 112 K C -1.148 175.441 176.600 -0.018 0.000 0.987 112 K CA -0.194 56.092 56.287 -0.003 0.000 0.865 112 K CB 1.433 33.934 32.500 0.002 0.000 1.090 112 K HN 0.554 nan 8.250 nan 0.000 0.450 113 T N 3.538 118.062 114.554 -0.050 0.000 2.861 113 T HA 0.330 4.679 4.350 -0.001 0.000 0.287 113 T C -1.030 173.608 174.700 -0.103 0.000 1.003 113 T CA -0.742 61.308 62.100 -0.083 0.000 0.977 113 T CB 1.457 70.241 68.868 -0.140 0.000 0.996 113 T HN 0.436 nan 8.240 nan 0.000 0.448 114 E N 2.560 122.724 120.200 -0.060 0.000 2.171 114 E HA 0.559 4.908 4.350 -0.001 0.000 0.271 114 E C -1.143 175.440 176.600 -0.028 0.000 0.916 114 E CA -0.742 55.657 56.400 -0.002 0.000 0.774 114 E CB 2.076 31.859 29.700 0.139 0.000 1.128 114 E HN 0.294 nan 8.360 nan 0.000 0.403 115 L N 1.386 122.583 121.223 -0.044 0.000 2.341 115 L HA 0.475 4.814 4.340 -0.001 0.000 0.267 115 L C 0.146 177.058 176.870 0.070 0.000 1.009 115 L CA -0.632 54.172 54.840 -0.059 0.000 0.819 115 L CB 2.075 44.002 42.059 -0.219 0.000 1.323 115 L HN 0.542 nan 8.230 nan 0.000 0.425 116 T N -1.607 112.962 114.554 0.024 0.000 2.887 116 T HA 0.929 5.279 4.350 -0.001 0.000 0.288 116 T C -0.289 174.396 174.700 -0.025 0.000 1.021 116 T CA -0.760 61.365 62.100 0.040 0.000 1.000 116 T CB 1.958 70.825 68.868 -0.001 0.000 1.034 116 T HN 0.858 nan 8.240 nan 0.000 0.467 117 G N 0.970 109.759 108.800 -0.018 0.000 2.746 117 G HA2 0.566 4.526 3.960 -0.001 0.000 0.297 117 G HA3 0.566 4.526 3.960 -0.001 0.000 0.297 117 G C -2.099 172.619 174.900 -0.304 0.000 1.426 117 G CA -0.806 44.165 45.100 -0.215 0.000 0.989 117 G HN 0.879 nan 8.290 nan 0.000 0.520 118 L N 1.314 122.180 121.223 -0.596 0.000 2.356 118 L HA 0.917 5.256 4.340 -0.001 0.000 0.277 118 L C -1.645 174.752 176.870 -0.788 0.000 0.996 118 L CA -1.178 53.434 54.840 -0.380 0.000 0.822 118 L CB 1.011 43.021 42.059 -0.081 0.000 1.256 118 L HN 0.388 nan 8.230 nan 0.000 0.413 119 F N 4.147 124.151 119.950 0.089 0.000 2.576 119 F HA 0.723 5.249 4.527 -0.001 0.000 0.313 119 F C -0.310 175.721 175.800 0.384 0.000 1.078 119 F CA -0.966 57.137 58.000 0.172 0.000 0.921 119 F CB 2.165 41.262 39.000 0.161 0.000 1.232 119 F HN 0.290 nan 8.300 nan 0.000 0.459 120 V N 2.658 122.853 119.914 0.468 0.000 2.604 120 V HA 0.624 4.744 4.120 -0.001 0.000 0.305 120 V C -0.979 175.066 176.094 -0.082 0.000 1.043 120 V CA -0.810 61.619 62.300 0.214 0.000 0.888 120 V CB 1.845 33.709 31.823 0.068 0.000 0.995 120 V HN 0.735 nan 8.190 nan 0.000 0.429 121 K N 6.096 126.071 120.400 -0.708 0.000 2.205 121 K HA 0.499 4.818 4.320 -0.001 0.000 0.279 121 K C -0.970 175.329 176.600 -0.501 0.000 1.027 121 K CA -0.215 55.347 56.287 -1.209 0.000 0.932 121 K CB 0.958 32.471 32.500 -1.645 0.000 1.032 121 K HN 0.706 nan 8.250 nan 0.000 0.466 122 L N 5.152 126.155 121.223 -0.367 0.000 2.259 122 L HA 0.304 4.643 4.340 -0.001 0.000 0.288 122 L C -0.214 176.551 176.870 -0.175 0.000 1.051 122 L CA -0.533 54.194 54.840 -0.189 0.000 0.824 122 L CB 0.556 42.552 42.059 -0.105 0.000 1.206 122 L HN 0.658 nan 8.230 nan 0.000 0.429 123 N N 2.800 121.413 118.700 -0.145 0.000 2.456 123 N HA 0.401 5.140 4.740 -0.001 0.000 0.288 123 N C -0.720 174.751 175.510 -0.066 0.000 1.059 123 N CA -0.291 52.697 53.050 -0.103 0.000 0.946 123 N CB 2.989 41.421 38.487 -0.091 0.000 1.150 123 N HN 0.191 nan 8.380 nan 0.000 0.479 124 V N 2.772 122.661 119.914 -0.043 0.000 2.409 124 V HA 0.171 4.290 4.120 -0.001 0.000 0.290 124 V C 0.062 176.154 176.094 -0.004 0.000 1.017 124 V CA -0.868 61.416 62.300 -0.027 0.000 0.841 124 V CB 1.457 33.266 31.823 -0.022 0.000 1.003 124 V HN 0.526 nan 8.190 nan 0.000 0.426 125 E N 3.376 123.576 120.200 0.000 0.000 2.349 125 E HA 0.144 4.493 4.350 -0.001 0.000 0.265 125 E C 0.226 176.849 176.600 0.039 0.000 1.064 125 E CA -0.379 56.031 56.400 0.017 0.000 0.886 125 E CB 1.354 31.062 29.700 0.013 0.000 1.036 125 E HN 0.760 nan 8.360 nan 0.000 0.413 126 D N 1.901 122.331 120.400 0.051 0.000 2.178 126 D HA -0.224 4.416 4.640 -0.001 0.000 0.202 126 D C 1.219 177.570 176.300 0.085 0.000 0.974 126 D CA 0.932 54.978 54.000 0.077 0.000 0.841 126 D CB -0.126 40.716 40.800 0.070 0.000 0.953 126 D HN 0.474 nan 8.370 nan 0.000 0.478 127 E N 0.641 120.877 120.200 0.061 0.000 2.097 127 E HA -0.178 4.172 4.350 -0.001 0.000 0.196 127 E C 1.368 178.009 176.600 0.068 0.000 1.000 127 E CA 1.391 57.826 56.400 0.058 0.000 0.804 127 E CB 0.092 29.815 29.700 0.038 0.000 0.740 127 E HN 0.375 nan 8.360 nan 0.000 0.454 128 D N 0.289 120.723 120.400 0.057 0.000 2.149 128 D HA -0.113 4.527 4.640 -0.001 0.000 0.201 128 D C 2.179 178.533 176.300 0.091 0.000 0.972 128 D CA 0.494 54.526 54.000 0.053 0.000 0.835 128 D CB -0.366 40.444 40.800 0.016 0.000 0.966 128 D HN 0.206 nan 8.370 nan 0.000 0.476 129 L N 0.809 122.102 121.223 0.117 0.000 2.056 129 L HA -0.143 4.197 4.340 -0.001 0.000 0.207 129 L C 2.340 179.414 176.870 0.341 0.000 1.078 129 L CA 1.203 56.166 54.840 0.206 0.000 0.749 129 L CB -0.275 41.938 42.059 0.256 0.000 0.901 129 L HN -0.007 nan 8.230 nan 0.000 0.433 130 E N -0.102 120.258 120.200 0.267 0.000 2.153 130 E HA -0.288 4.061 4.350 -0.001 0.000 0.194 130 E C 2.058 178.771 176.600 0.188 0.000 0.988 130 E CA 1.200 57.748 56.400 0.247 0.000 0.811 130 E CB 0.004 29.792 29.700 0.147 0.000 0.746 130 E HN 0.327 nan 8.360 nan 0.000 0.466 131 K N 0.437 120.919 120.400 0.136 0.000 2.167 131 K HA -0.121 4.199 4.320 -0.001 0.000 0.203 131 K C 1.871 178.511 176.600 0.067 0.000 1.052 131 K CA 0.653 56.992 56.287 0.086 0.000 0.956 131 K CB -0.091 32.448 32.500 0.066 0.000 0.735 131 K HN 0.063 nan 8.250 nan 0.000 0.451 132 F N -0.233 119.679 119.950 -0.064 0.000 2.206 132 F HA -0.040 4.486 4.527 -0.001 0.000 0.298 132 F C 1.272 176.960 175.800 -0.187 0.000 1.090 132 F CA 1.241 59.127 58.000 -0.190 0.000 1.323 132 F CB -0.291 38.495 39.000 -0.358 0.000 1.028 132 F HN 0.068 nan 8.300 nan 0.000 0.492 133 W N 0.868 122.060 121.300 -0.180 0.000 2.379 133 W HA -0.120 4.539 4.660 -0.001 0.000 0.307 133 W C 2.551 178.926 176.519 -0.241 0.000 1.200 133 W CA 1.130 58.309 57.345 -0.277 0.000 1.297 133 W CB -0.480 28.959 29.460 -0.036 0.000 1.140 133 W HN -0.104 nan 8.180 nan 0.000 0.507 134 K N 0.909 121.361 120.400 0.086 0.000 2.063 134 K HA -0.222 4.098 4.320 -0.001 0.000 0.208 134 K C 1.842 178.414 176.600 -0.046 0.000 1.048 134 K CA 1.604 57.906 56.287 0.026 0.000 0.928 134 K CB -0.957 31.563 32.500 0.033 0.000 0.713 134 K HN 0.116 nan 8.250 nan 0.000 0.442 135 L N 0.583 121.740 121.223 -0.109 0.000 2.046 135 L HA -0.114 4.225 4.340 -0.001 0.000 0.208 135 L C 1.844 178.611 176.870 -0.172 0.000 1.077 135 L CA 2.173 56.936 54.840 -0.128 0.000 0.747 135 L CB -1.056 40.923 42.059 -0.133 0.000 0.896 135 L HN 0.273 nan 8.230 nan 0.000 0.432 136 T N -0.495 113.871 114.554 -0.314 0.000 2.746 136 T HA -0.185 4.164 4.350 -0.001 0.000 0.267 136 T C 1.696 176.341 174.700 -0.092 0.000 1.039 136 T CA 1.824 63.754 62.100 -0.284 0.000 1.142 136 T CB -0.205 68.344 68.868 -0.532 0.000 0.866 136 T HN 0.466 nan 8.240 nan 0.000 0.444 137 E N 0.834 121.010 120.200 -0.040 0.000 2.051 137 E HA -0.136 4.213 4.350 -0.001 0.000 0.192 137 E C 2.120 178.710 176.600 -0.017 0.000 0.991 137 E CA 1.148 57.547 56.400 -0.002 0.000 0.799 137 E CB -0.130 29.579 29.700 0.016 0.000 0.748 137 E HN 0.346 nan 8.360 nan 0.000 0.449 138 D N 0.661 121.044 120.400 -0.028 0.000 2.158 138 D HA -0.155 4.485 4.640 -0.001 0.000 0.197 138 D C 1.298 177.585 176.300 -0.022 0.000 0.995 138 D CA 1.086 55.072 54.000 -0.023 0.000 0.846 138 D CB -0.011 40.773 40.800 -0.027 0.000 0.941 138 D HN 0.034 nan 8.370 nan 0.000 0.456 139 K N -0.249 120.133 120.400 -0.031 0.000 2.458 139 K HA 0.216 4.535 4.320 -0.001 0.000 0.194 139 K C 1.013 177.605 176.600 -0.013 0.000 1.024 139 K CA 0.367 56.641 56.287 -0.023 0.000 1.108 139 K CB 0.290 32.772 32.500 -0.030 0.000 0.846 139 K HN 0.132 nan 8.250 nan 0.000 0.518 140 G N 2.363 111.157 108.800 -0.010 0.000 2.295 140 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.287 140 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.287 140 G C -0.036 174.869 174.900 0.007 0.000 1.055 140 G CA -0.041 45.059 45.100 -0.001 0.000 0.922 140 G HN 0.344 nan 8.290 nan 0.000 0.503 141 I N 0.461 121.036 120.570 0.008 0.000 2.315 141 I HA 0.221 4.391 4.170 -0.001 0.000 0.291 141 I C 0.275 176.423 176.117 0.053 0.000 1.006 141 I CA -0.689 60.626 61.300 0.025 0.000 1.265 141 I CB 1.246 39.252 38.000 0.010 0.000 1.387 141 I HN 0.180 nan 8.210 nan 0.000 0.475 142 D N 6.181 126.615 120.400 0.057 0.000 2.308 142 D HA 0.079 4.718 4.640 -0.001 0.000 0.251 142 D C 1.104 177.474 176.300 0.116 0.000 1.127 142 D CA -0.115 53.925 54.000 0.066 0.000 0.876 142 D CB 1.083 41.908 40.800 0.041 0.000 1.176 142 D HN 0.358 nan 8.370 nan 0.000 0.446 143 K N 2.969 123.455 120.400 0.143 0.000 2.189 143 K HA -0.261 4.059 4.320 -0.001 0.000 0.207 143 K C 1.698 178.405 176.600 0.178 0.000 1.046 143 K CA 1.121 57.544 56.287 0.228 0.000 0.928 143 K CB -0.065 32.467 32.500 0.055 0.000 0.720 143 K HN 0.475 nan 8.250 nan 0.000 0.458 144 K N 1.216 121.675 120.400 0.097 0.000 2.280 144 K HA -0.121 4.199 4.320 -0.001 0.000 0.202 144 K C 0.551 177.201 176.600 0.083 0.000 1.047 144 K CA 1.149 57.479 56.287 0.073 0.000 0.942 144 K CB 0.058 32.581 32.500 0.039 0.000 0.739 144 K HN 0.022 nan 8.250 nan 0.000 0.457 145 N N 0.947 119.707 118.700 0.101 0.000 2.378 145 N HA 0.094 4.833 4.740 -0.001 0.000 0.243 145 N C -1.385 174.201 175.510 0.126 0.000 1.137 145 N CA 0.018 53.124 53.050 0.092 0.000 0.862 145 N CB 0.931 39.463 38.487 0.075 0.000 1.116 145 N HN -0.090 nan 8.380 nan 0.000 0.499 146 V N 0.505 120.517 119.914 0.163 0.000 2.588 146 V HA 0.422 4.541 4.120 -0.001 0.000 0.304 146 V C 0.040 176.214 176.094 0.134 0.000 1.042 146 V CA -0.882 61.538 62.300 0.199 0.000 0.877 146 V CB 2.440 34.461 31.823 0.330 0.000 0.996 146 V HN -0.223 nan 8.190 nan 0.000 0.425 147 V N 3.601 123.570 119.914 0.092 0.000 2.532 147 V HA 0.444 4.563 4.120 -0.001 0.000 0.295 147 V C 0.105 176.170 176.094 -0.049 0.000 1.041 147 V CA -0.707 61.550 62.300 -0.072 0.000 0.926 147 V CB 1.939 33.567 31.823 -0.324 0.000 0.992 147 V HN 0.869 nan 8.190 nan 0.000 0.457 148 N N 2.694 121.333 118.700 -0.101 0.000 2.485 148 N HA 0.294 5.034 4.740 -0.001 0.000 0.243 148 N C 0.183 175.630 175.510 -0.106 0.000 0.987 148 N CA -0.236 52.801 53.050 -0.022 0.000 0.940 148 N CB 0.804 39.299 38.487 0.014 0.000 1.122 148 N HN 0.499 nan 8.380 nan 0.000 0.509 149 F N 2.032 121.942 119.950 -0.066 0.000 2.416 149 F HA 0.019 4.545 4.527 -0.001 0.000 0.296 149 F C 1.872 177.641 175.800 -0.051 0.000 1.099 149 F CA 0.079 58.042 58.000 -0.061 0.000 1.427 149 F CB 0.037 38.989 39.000 -0.081 0.000 1.079 149 F HN 0.428 nan 8.300 nan 0.000 0.536 150 L N 0.256 121.545 121.223 0.110 0.000 2.056 150 L HA -0.130 4.209 4.340 -0.001 0.000 0.207 150 L C 2.233 179.128 176.870 0.043 0.000 1.078 150 L CA 1.886 56.758 54.840 0.052 0.000 0.749 150 L CB -0.636 41.436 42.059 0.023 0.000 0.901 150 L HN -0.062 nan 8.230 nan 0.000 0.433 151 E N -0.219 120.017 120.200 0.060 0.000 2.204 151 E HA -0.153 4.197 4.350 -0.001 0.000 0.194 151 E C 1.966 178.662 176.600 0.161 0.000 0.989 151 E CA 1.102 57.583 56.400 0.136 0.000 0.824 151 E CB -0.467 29.305 29.700 0.119 0.000 0.756 151 E HN 0.697 nan 8.360 nan 0.000 0.477 152 N N 0.786 119.509 118.700 0.037 0.000 2.142 152 N HA -0.122 4.617 4.740 -0.001 0.000 0.186 152 N C 1.706 177.211 175.510 -0.009 0.000 1.023 152 N CA 0.792 53.838 53.050 -0.005 0.000 0.852 152 N CB 0.016 38.444 38.487 -0.098 0.000 0.998 152 N HN 0.207 nan 8.380 nan 0.000 0.424 153 E N 0.523 120.715 120.200 -0.012 0.000 2.150 153 E HA -0.144 4.205 4.350 -0.001 0.000 0.193 153 E C 0.664 177.221 176.600 -0.071 0.000 0.985 153 E CA 0.842 57.216 56.400 -0.043 0.000 0.814 153 E CB 0.044 29.736 29.700 -0.013 0.000 0.752 153 E HN 0.347 nan 8.360 nan 0.000 0.466 154 D N -0.460 119.874 120.400 -0.109 0.000 2.347 154 D HA -0.027 4.612 4.640 -0.001 0.000 0.215 154 D C -0.096 175.863 176.300 -0.567 0.000 0.976 154 D CA 0.908 54.732 54.000 -0.293 0.000 0.884 154 D CB 0.062 40.631 40.800 -0.386 0.000 0.915 154 D HN 0.257 nan 8.370 nan 0.000 0.526 155 H N -0.702 118.347 119.070 -0.034 0.000 2.429 155 H HA 0.229 4.785 4.556 -0.001 0.000 0.231 155 H C -2.264 173.045 175.328 -0.031 0.000 1.416 155 H CA -1.397 54.632 56.048 -0.031 0.000 1.443 155 H CB 0.991 30.722 29.762 -0.051 0.000 1.591 155 H HN -0.006 nan 8.280 nan 0.000 0.507 156 P HA 0.140 nan 4.420 nan 0.000 0.272 156 P C -0.234 177.079 177.300 0.022 0.000 1.240 156 P CA 0.171 63.221 63.100 -0.084 0.000 0.791 156 P CB 1.562 33.142 31.700 -0.200 0.000 0.978 157 H N 0.000 119.045 119.070 -0.041 0.000 2.539 157 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 157 H CA 0.000 56.039 56.048 -0.016 0.000 1.023 157 H CB 0.000 29.772 29.762 0.017 0.000 1.292 157 H HN 0.000 nan 8.280 nan 0.000 0.496