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 1gt4_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQEEEAEQNL SELSGPWRTV YIGSTNPEKI QENGPFRTYF RELVFDDEKG DATA SEQUENCE TVDFYFSVKR DGKWKNVHVK ATKQDDGTYV ADYEGQNVFK IVSLSRTHLV DATA SEQUENCE AHNINVDKHG QTTELTELFV KLNVEDEDLE KFWKLTEDKG IDKKNVVNFL DATA SEQUENCE ENENHPHPE 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 0.000 177.585 177.584 0.001 0.000 1.274 1 A CA 0.000 52.037 52.037 0.000 0.000 0.836 1 A CB 0.000 19.001 19.000 0.001 0.000 0.831 2 Q N 1.960 121.760 119.800 0.000 0.000 2.897 2 Q HA 0.519 4.339 4.340 -0.866 0.000 0.201 2 Q C 0.269 176.270 176.000 0.002 0.000 1.137 2 Q CA -0.125 55.679 55.803 0.001 0.000 0.620 2 Q CB -0.129 28.609 28.738 -0.001 0.000 4.785 2 Q HN 0.795 nan 8.270 nan 0.000 0.362 3 E N 0.535 120.736 120.200 0.002 0.000 2.391 3 E HA 0.173 4.003 4.350 -0.866 0.000 0.255 3 E C -0.499 176.102 176.600 0.001 0.000 1.187 3 E CA -0.558 55.844 56.400 0.003 0.000 0.941 3 E CB 0.525 30.227 29.700 0.005 0.000 1.010 3 E HN 0.366 nan 8.360 nan 0.000 0.458 4 E N 0.698 120.900 120.200 0.003 0.000 2.232 4 E HA 0.149 3.980 4.350 -0.866 0.000 0.264 4 E C -0.532 176.068 176.600 0.001 0.000 0.973 4 E CA -0.954 55.447 56.400 0.002 0.000 0.849 4 E CB 1.175 30.877 29.700 0.003 0.000 1.198 4 E HN 0.461 nan 8.360 nan 0.000 0.407 5 E N 0.555 120.754 120.200 -0.001 0.000 2.437 5 E HA 0.151 3.982 4.350 -0.866 0.000 0.263 5 E C -1.159 175.442 176.600 0.002 0.000 1.030 5 E CA 0.117 56.516 56.400 -0.002 0.000 0.934 5 E CB 0.549 30.247 29.700 -0.003 0.000 0.943 5 E HN 0.505 nan 8.360 nan 0.000 0.444 6 A N 4.163 126.984 122.820 0.002 0.000 2.271 6 A HA 0.303 4.104 4.320 -0.866 0.000 0.317 6 A C -0.472 177.118 177.584 0.010 0.000 1.245 6 A CA -0.615 51.427 52.037 0.009 0.000 0.857 6 A CB 0.604 19.612 19.000 0.013 0.000 1.175 6 A HN 0.671 nan 8.150 nan 0.000 0.512 7 E N 2.070 122.277 120.200 0.012 0.000 2.238 7 E HA 0.070 3.900 4.350 -0.866 0.000 0.264 7 E C 0.084 176.693 176.600 0.015 0.000 1.136 7 E CA 0.353 56.761 56.400 0.013 0.000 0.929 7 E CB 0.134 29.841 29.700 0.012 0.000 1.010 7 E HN 0.570 nan 8.360 nan 0.000 0.440 8 Q N 4.969 124.779 119.800 0.017 0.000 2.347 8 Q HA 0.238 4.059 4.340 -0.866 0.000 0.262 8 Q C -1.082 174.928 176.000 0.017 0.000 0.980 8 Q CA -0.385 55.429 55.803 0.019 0.000 0.867 8 Q CB 0.737 29.494 28.738 0.032 0.000 1.242 8 Q HN 0.607 nan 8.270 nan 0.000 0.453 9 N N 5.426 124.128 118.700 0.003 0.000 2.762 9 N HA 0.255 4.476 4.740 -0.866 0.000 0.252 9 N C -0.034 175.456 175.510 -0.034 0.000 1.269 9 N CA 0.005 53.055 53.050 0.001 0.000 0.799 9 N CB 0.851 39.343 38.487 0.008 0.000 1.173 9 N HN 0.572 nan 8.380 nan 0.000 0.516 10 L N 0.186 121.369 121.223 -0.066 0.000 2.693 10 L HA 0.133 3.954 4.340 -0.866 0.000 0.235 10 L C 2.257 179.046 176.870 -0.135 0.000 1.127 10 L CA 0.183 54.889 54.840 -0.223 0.000 0.914 10 L CB 0.200 41.966 42.059 -0.487 0.000 1.193 10 L HN 0.387 nan 8.230 nan 0.000 0.502 11 S N 0.800 116.517 115.700 0.027 0.000 2.392 11 S HA -0.292 3.658 4.470 -0.866 0.000 0.232 11 S C 1.804 176.470 174.600 0.110 0.000 1.041 11 S CA 1.973 60.241 58.200 0.114 0.000 1.026 11 S CB -0.027 63.227 63.200 0.090 0.000 0.845 11 S HN 0.496 nan 8.310 nan 0.000 0.465 12 E N -0.435 119.799 120.200 0.057 0.000 2.171 12 E HA -0.152 3.678 4.350 -0.866 0.000 0.197 12 E C 1.473 178.135 176.600 0.103 0.000 0.997 12 E CA 1.244 57.681 56.400 0.062 0.000 0.810 12 E CB -0.090 29.628 29.700 0.031 0.000 0.738 12 E HN 0.440 nan 8.360 nan 0.000 0.467 13 L N 0.509 121.795 121.223 0.104 0.000 2.552 13 L HA 0.031 3.852 4.340 -0.866 0.000 0.227 13 L C 0.836 178.057 176.870 0.585 0.000 1.146 13 L CA 0.513 55.510 54.840 0.261 0.000 0.858 13 L CB -0.202 41.876 42.059 0.032 0.000 0.969 13 L HN -0.160 nan 8.230 nan 0.000 0.451 14 S N -0.254 115.743 115.700 0.496 0.000 2.573 14 S HA 0.553 4.503 4.470 -0.866 0.000 0.277 14 S C 0.735 175.563 174.600 0.380 0.000 1.346 14 S CA 0.289 58.775 58.200 0.476 0.000 1.034 14 S CB 0.781 64.153 63.200 0.287 0.000 0.879 14 S HN 0.534 nan 8.310 nan 0.000 0.528 15 G N 1.671 110.690 108.800 0.364 0.000 2.302 15 G HA2 0.136 3.577 3.960 -0.866 0.000 0.276 15 G HA3 0.136 3.577 3.960 -0.866 0.000 0.276 15 G C -3.558 171.517 174.900 0.291 0.000 1.316 15 G CA -1.032 44.208 45.100 0.233 0.000 0.988 15 G HN 0.503 nan 8.290 nan 0.000 0.479 16 P HA 0.449 nan 4.420 nan 0.000 0.282 16 P C -1.319 176.032 177.300 0.085 0.000 1.262 16 P CA 0.163 63.345 63.100 0.136 0.000 0.773 16 P CB 0.511 32.237 31.700 0.043 0.000 0.879 17 W N 3.563 124.953 121.300 0.149 0.000 2.864 17 W HA 0.497 4.646 4.660 -0.852 0.000 0.343 17 W C 0.252 176.933 176.519 0.271 0.000 1.109 17 W CA -0.413 57.061 57.345 0.215 0.000 1.192 17 W CB 1.730 31.355 29.460 0.274 0.000 1.426 17 W HN 0.107 nan 8.180 nan 0.000 0.529 18 R N 0.727 121.523 120.500 0.494 0.000 2.750 18 R HA 0.530 4.350 4.340 -0.866 0.000 0.281 18 R C -0.796 175.717 176.300 0.355 0.000 0.972 18 R CA -1.032 55.293 56.100 0.375 0.000 0.912 18 R CB 1.479 31.896 30.300 0.196 0.000 1.187 18 R HN 0.347 nan 8.270 nan 0.000 0.464 19 T N 1.263 115.966 114.554 0.248 0.000 2.794 19 T HA 0.190 4.021 4.350 -0.866 0.000 0.296 19 T C 1.401 176.003 174.700 -0.164 0.000 0.949 19 T CA -0.330 61.769 62.100 -0.001 0.000 1.101 19 T CB 1.122 69.927 68.868 -0.105 0.000 0.905 19 T HN 0.198 nan 8.240 nan 0.000 0.516 20 V N 2.451 122.169 119.914 -0.327 0.000 2.484 20 V HA 0.239 3.840 4.120 -0.866 0.000 0.236 20 V C -0.310 175.452 176.094 -0.554 0.000 1.062 20 V CA 0.623 62.692 62.300 -0.385 0.000 1.081 20 V CB -0.160 31.481 31.823 -0.303 0.000 0.751 20 V HN 0.805 nan 8.190 nan 0.000 0.484 21 Y N -1.059 119.039 120.300 -0.336 0.000 2.492 21 Y HA 0.706 4.734 4.550 -0.869 0.000 0.346 21 Y C -0.552 175.116 175.900 -0.386 0.000 0.997 21 Y CA -0.693 57.236 58.100 -0.285 0.000 1.025 21 Y CB 2.296 40.637 38.460 -0.199 0.000 1.263 21 Y HN 0.005 nan 8.280 nan 0.000 0.454 22 I N 2.376 122.900 120.570 -0.077 0.000 2.478 22 I HA 0.498 4.149 4.170 -0.866 0.000 0.287 22 I C -0.063 176.022 176.117 -0.053 0.000 1.042 22 I CA -0.554 60.671 61.300 -0.126 0.000 1.067 22 I CB 1.927 39.856 38.000 -0.119 0.000 1.233 22 I HN 0.779 nan 8.210 nan 0.000 0.431 23 G N 3.014 111.772 108.800 -0.070 0.000 2.441 23 G HA2 0.644 4.084 3.960 -0.866 0.000 0.334 23 G HA3 0.644 4.084 3.960 -0.866 0.000 0.334 23 G C -1.183 173.684 174.900 -0.054 0.000 1.161 23 G CA -0.414 44.647 45.100 -0.064 0.000 0.935 23 G HN 0.463 nan 8.290 nan 0.000 0.488 24 S N -1.155 114.518 115.700 -0.046 0.000 2.533 24 S HA 0.459 4.409 4.470 -0.866 0.000 0.271 24 S C 1.150 175.726 174.600 -0.040 0.000 1.143 24 S CA 0.159 58.331 58.200 -0.047 0.000 0.891 24 S CB 1.388 64.567 63.200 -0.035 0.000 1.105 24 S HN 1.004 nan 8.310 nan 0.000 0.468 25 T N 0.674 115.202 114.554 -0.042 0.000 3.007 25 T HA 0.058 3.889 4.350 -0.866 0.000 0.270 25 T C 0.604 175.291 174.700 -0.022 0.000 1.107 25 T CA 0.749 62.830 62.100 -0.032 0.000 1.118 25 T CB -0.352 68.500 68.868 -0.028 0.000 0.889 25 T HN 0.453 nan 8.240 nan 0.000 0.506 26 N N 1.926 120.614 118.700 -0.021 0.000 2.746 26 N HA 0.250 4.471 4.740 -0.866 0.000 0.250 26 N C -2.049 173.464 175.510 0.005 0.000 1.146 26 N CA -2.422 50.625 53.050 -0.005 0.000 0.828 26 N CB 1.880 40.366 38.487 -0.002 0.000 1.158 26 N HN -0.006 nan 8.380 nan 0.000 0.519 27 P HA -0.191 nan 4.420 nan 0.000 0.218 27 P C 0.602 177.922 177.300 0.033 0.000 1.146 27 P CA 1.296 64.406 63.100 0.017 0.000 0.820 27 P CB 0.599 32.306 31.700 0.012 0.000 0.778 28 E N -0.040 120.181 120.200 0.034 0.000 2.160 28 E HA -0.171 3.660 4.350 -0.866 0.000 0.195 28 E C 2.060 178.700 176.600 0.067 0.000 0.991 28 E CA 0.936 57.363 56.400 0.045 0.000 0.810 28 E CB -0.209 29.515 29.700 0.041 0.000 0.742 28 E HN 0.229 nan 8.360 nan 0.000 0.466 29 K N 0.493 120.938 120.400 0.076 0.000 2.147 29 K HA -0.117 3.684 4.320 -0.866 0.000 0.205 29 K C 2.159 178.859 176.600 0.167 0.000 1.049 29 K CA 1.083 57.450 56.287 0.134 0.000 0.936 29 K CB -0.124 32.440 32.500 0.107 0.000 0.722 29 K HN 0.421 nan 8.250 nan 0.000 0.446 30 I N -2.002 118.636 120.570 0.112 0.000 3.854 30 I HA 0.071 3.721 4.170 -0.866 0.000 0.312 30 I C 0.509 176.679 176.117 0.089 0.000 1.273 30 I CA -0.361 61.004 61.300 0.109 0.000 1.298 30 I CB -0.090 37.952 38.000 0.070 0.000 1.071 30 I HN -0.129 nan 8.210 nan 0.000 0.428 31 Q N 2.847 122.691 119.800 0.074 0.000 2.614 31 Q HA 0.089 3.909 4.340 -0.866 0.000 0.244 31 Q C -0.166 175.879 176.000 0.076 0.000 1.097 31 Q CA 0.059 55.903 55.803 0.067 0.000 0.986 31 Q CB 0.449 29.218 28.738 0.052 0.000 1.308 31 Q HN 0.354 nan 8.270 nan 0.000 0.546 32 E N 0.954 121.198 120.200 0.074 0.000 2.534 32 E HA -0.245 3.585 4.350 -0.866 0.000 0.264 32 E C 0.037 176.657 176.600 0.034 0.000 0.981 32 E CA 0.518 56.959 56.400 0.068 0.000 0.948 32 E CB 0.070 29.807 29.700 0.060 0.000 0.934 32 E HN 0.667 nan 8.360 nan 0.000 0.459 33 N N -0.014 118.690 118.700 0.006 0.000 2.972 33 N HA -0.163 4.058 4.740 -0.866 0.000 0.225 33 N C 0.462 175.978 175.510 0.010 0.000 0.883 33 N CA 0.265 53.297 53.050 -0.030 0.000 1.010 33 N CB -0.721 37.747 38.487 -0.032 0.000 1.052 33 N HN 0.622 nan 8.380 nan 0.000 0.598 34 G N 0.949 109.780 108.800 0.052 0.000 2.491 34 G HA2 0.179 3.619 3.960 -0.866 0.000 0.238 34 G HA3 0.179 3.619 3.960 -0.866 0.000 0.238 34 G C -0.928 174.030 174.900 0.096 0.000 1.277 34 G CA -0.464 44.687 45.100 0.085 0.000 0.851 34 G HN 0.089 nan 8.290 nan 0.000 0.573 35 P HA -0.026 nan 4.420 nan 0.000 0.225 35 P C 0.602 177.876 177.300 -0.043 0.000 1.156 35 P CA 0.906 64.003 63.100 -0.005 0.000 0.787 35 P CB 0.202 31.839 31.700 -0.105 0.000 0.802 36 F N -0.209 119.842 119.950 0.170 0.000 2.684 36 F HA 0.297 4.377 4.527 -0.744 0.000 0.298 36 F C 1.513 177.363 175.800 0.083 0.000 1.120 36 F CA -0.471 57.621 58.000 0.152 0.000 1.332 36 F CB 0.012 39.070 39.000 0.097 0.000 0.986 36 F HN -0.282 nan 8.300 nan 0.000 0.524 37 R N 1.681 122.298 120.500 0.194 0.000 4.071 37 R HA 0.145 3.965 4.340 -0.866 0.000 0.220 37 R C -0.233 176.170 176.300 0.172 0.000 1.614 37 R CA -0.060 56.122 56.100 0.138 0.000 1.505 37 R CB -0.432 29.968 30.300 0.167 0.000 1.384 37 R HN 0.149 nan 8.270 nan 0.000 0.758 38 T N -0.620 113.996 114.554 0.103 0.000 2.743 38 T HA 0.224 4.055 4.350 -0.866 0.000 0.293 38 T C -0.394 174.422 174.700 0.194 0.000 0.945 38 T CA -0.469 61.748 62.100 0.195 0.000 1.030 38 T CB 0.626 69.397 68.868 -0.160 0.000 0.912 38 T HN 0.232 nan 8.240 nan 0.000 0.483 39 Y N 3.157 123.728 120.300 0.452 0.000 2.518 39 Y HA 0.398 4.427 4.550 -0.869 0.000 0.344 39 Y C 0.302 176.532 175.900 0.549 0.000 0.982 39 Y CA -1.478 56.867 58.100 0.408 0.000 1.234 39 Y CB 0.087 38.732 38.460 0.308 0.000 1.114 39 Y HN 0.567 nan 8.280 nan 0.000 0.515 40 F N 3.222 123.376 119.950 0.341 0.000 2.595 40 F HA 0.074 4.079 4.527 -0.870 0.000 0.359 40 F C 1.248 177.239 175.800 0.320 0.000 1.147 40 F CA -0.065 58.128 58.000 0.322 0.000 1.341 40 F CB 0.721 39.866 39.000 0.242 0.000 1.104 40 F HN 0.492 nan 8.300 nan 0.000 0.603 41 R N 0.585 121.337 120.500 0.421 0.000 2.302 41 R HA 0.185 4.006 4.340 -0.866 0.000 0.187 41 R C -0.324 176.139 176.300 0.271 0.000 0.904 41 R CA 0.186 56.462 56.100 0.294 0.000 1.105 41 R CB -0.009 30.430 30.300 0.231 0.000 1.239 41 R HN 0.636 nan 8.270 nan 0.000 0.620 42 E N -0.315 120.046 120.200 0.269 0.000 2.392 42 E HA 0.562 4.392 4.350 -0.866 0.000 0.279 42 E C -1.711 174.996 176.600 0.178 0.000 0.964 42 E CA -0.395 56.157 56.400 0.253 0.000 0.777 42 E CB 1.641 31.397 29.700 0.094 0.000 1.249 42 E HN -0.053 nan 8.360 nan 0.000 0.449 43 L N 2.286 123.568 121.223 0.098 0.000 2.422 43 L HA 0.724 4.545 4.340 -0.866 0.000 0.264 43 L C -1.212 175.529 176.870 -0.214 0.000 0.984 43 L CA -1.243 53.389 54.840 -0.347 0.000 0.819 43 L CB 2.250 43.779 42.059 -0.883 0.000 1.330 43 L HN 0.345 nan 8.230 nan 0.000 0.410 44 V N 2.792 122.479 119.914 -0.378 0.000 2.447 44 V HA 0.416 4.017 4.120 -0.866 0.000 0.292 44 V C -0.782 175.102 176.094 -0.351 0.000 1.021 44 V CA -0.406 61.791 62.300 -0.171 0.000 0.850 44 V CB 1.613 33.456 31.823 0.033 0.000 1.005 44 V HN 0.381 nan 8.190 nan 0.000 0.426 45 F N 2.927 122.854 119.950 -0.038 0.000 2.408 45 F HA 0.542 4.557 4.527 -0.852 0.000 0.344 45 F C 0.382 176.193 175.800 0.017 0.000 1.112 45 F CA -0.340 57.642 58.000 -0.031 0.000 1.096 45 F CB 1.297 40.285 39.000 -0.021 0.000 1.129 45 F HN 0.393 nan 8.300 nan 0.000 0.486 46 D N 2.969 123.481 120.400 0.186 0.000 2.471 46 D HA 0.155 4.276 4.640 -0.866 0.000 0.245 46 D C 0.073 176.455 176.300 0.138 0.000 1.116 46 D CA -0.343 53.737 54.000 0.132 0.000 0.853 46 D CB 1.060 41.911 40.800 0.086 0.000 1.123 46 D HN 0.514 nan 8.370 nan 0.000 0.540 47 D N 2.637 123.108 120.400 0.118 0.000 2.277 47 D HA -0.092 4.029 4.640 -0.866 0.000 0.208 47 D C 1.035 177.373 176.300 0.065 0.000 0.962 47 D CA 0.670 54.726 54.000 0.094 0.000 0.865 47 D CB 0.696 41.540 40.800 0.073 0.000 0.939 47 D HN 0.464 nan 8.370 nan 0.000 0.510 48 E N 0.999 121.233 120.200 0.058 0.000 2.028 48 E HA -0.073 3.758 4.350 -0.866 0.000 0.190 48 E C 1.861 178.484 176.600 0.037 0.000 0.984 48 E CA 0.943 57.368 56.400 0.041 0.000 0.800 48 E CB 0.041 29.764 29.700 0.037 0.000 0.758 48 E HN 0.057 nan 8.360 nan 0.000 0.448 49 K N -0.579 119.848 120.400 0.046 0.000 2.418 49 K HA 0.152 3.952 4.320 -0.866 0.000 0.195 49 K C 0.816 177.443 176.600 0.044 0.000 1.035 49 K CA 0.766 57.077 56.287 0.040 0.000 1.003 49 K CB 0.080 32.607 32.500 0.044 0.000 0.793 49 K HN 0.270 nan 8.250 nan 0.000 0.494 50 G N 3.021 111.860 108.800 0.065 0.000 2.314 50 G HA2 -0.267 3.173 3.960 -0.866 0.000 0.292 50 G HA3 -0.267 3.173 3.960 -0.866 0.000 0.292 50 G C 0.126 175.104 174.900 0.130 0.000 1.059 50 G CA 0.893 46.040 45.100 0.078 0.000 0.982 50 G HN 0.452 nan 8.290 nan 0.000 0.505 51 T N -3.682 110.969 114.554 0.161 0.000 2.907 51 T HA 0.795 4.625 4.350 -0.866 0.000 0.290 51 T C -0.616 174.145 174.700 0.100 0.000 1.066 51 T CA -0.628 61.570 62.100 0.163 0.000 1.012 51 T CB 3.183 72.101 68.868 0.082 0.000 1.184 51 T HN 0.960 nan 8.240 nan 0.000 0.522 52 V N 1.552 121.449 119.914 -0.027 0.000 2.569 52 V HA 0.425 4.025 4.120 -0.866 0.000 0.301 52 V C -1.120 174.729 176.094 -0.408 0.000 1.044 52 V CA -0.831 61.223 62.300 -0.410 0.000 0.874 52 V CB 1.822 33.255 31.823 -0.651 0.000 1.002 52 V HN 0.988 nan 8.190 nan 0.000 0.424 53 D N 4.320 124.435 120.400 -0.475 0.000 2.233 53 D HA 0.459 4.580 4.640 -0.866 0.000 0.240 53 D C -0.953 174.944 176.300 -0.672 0.000 1.074 53 D CA -0.054 53.734 54.000 -0.354 0.000 0.838 53 D CB 2.052 42.807 40.800 -0.076 0.000 1.124 53 D HN 0.277 nan 8.370 nan 0.000 0.475 54 F N 1.924 121.540 119.950 -0.557 0.000 2.415 54 F HA 0.299 4.371 4.527 -0.758 0.000 0.348 54 F C -0.138 175.308 175.800 -0.589 0.000 1.119 54 F CA -0.707 56.958 58.000 -0.558 0.000 1.069 54 F CB 0.882 39.594 39.000 -0.479 0.000 1.124 54 F HN 0.216 nan 8.300 nan 0.000 0.472 55 Y N 4.424 124.725 120.300 0.002 0.000 2.331 55 Y HA 0.572 4.622 4.550 -0.833 0.000 0.334 55 Y C -0.539 175.407 175.900 0.078 0.000 0.960 55 Y CA -1.305 56.791 58.100 -0.006 0.000 1.130 55 Y CB 1.230 39.675 38.460 -0.025 0.000 1.164 55 Y HN 0.479 nan 8.280 nan 0.000 0.458 56 F N -1.304 118.676 119.950 0.050 0.000 2.686 56 F HA 0.833 4.669 4.527 -1.151 0.000 0.311 56 F C -1.095 174.821 175.800 0.193 0.000 1.128 56 F CA -1.379 56.685 58.000 0.107 0.000 0.946 56 F CB 1.153 40.160 39.000 0.012 0.000 1.336 56 F HN 0.143 nan 8.300 nan 0.000 0.457 57 S N 1.044 117.056 115.700 0.520 0.000 2.509 57 S HA 0.868 4.819 4.470 -0.866 0.000 0.297 57 S C -0.978 174.055 174.600 0.722 0.000 1.118 57 S CA -0.694 57.807 58.200 0.501 0.000 1.074 57 S CB 1.783 65.253 63.200 0.450 0.000 1.038 57 S HN 0.643 nan 8.310 nan 0.000 0.498 58 V N 2.093 122.376 119.914 0.614 0.000 2.851 58 V HA 0.465 4.065 4.120 -0.866 0.000 0.307 58 V C -0.475 175.735 176.094 0.193 0.000 1.129 58 V CA -0.996 61.603 62.300 0.497 0.000 0.932 58 V CB 1.980 34.052 31.823 0.415 0.000 1.024 58 V HN 0.801 nan 8.190 nan 0.000 0.426 59 K N 3.288 123.555 120.400 -0.221 0.000 2.227 59 K HA 0.584 4.385 4.320 -0.866 0.000 0.280 59 K C -0.419 175.996 176.600 -0.309 0.000 1.041 59 K CA -0.616 55.246 56.287 -0.708 0.000 0.905 59 K CB 1.052 32.713 32.500 -1.398 0.000 1.068 59 K HN 0.746 nan 8.250 nan 0.000 0.470 60 R N 3.664 124.018 120.500 -0.243 0.000 2.451 60 R HA 0.057 3.878 4.340 -0.866 0.000 0.307 60 R C -1.358 174.856 176.300 -0.144 0.000 0.965 60 R CA -0.306 55.712 56.100 -0.136 0.000 0.865 60 R CB 0.776 31.032 30.300 -0.073 0.000 1.174 60 R HN 0.826 nan 8.270 nan 0.000 0.455 61 D N 3.644 123.972 120.400 -0.120 0.000 3.038 61 D HA -0.166 3.955 4.640 -0.866 0.000 0.229 61 D C 0.797 177.020 176.300 -0.129 0.000 1.182 61 D CA 1.893 55.834 54.000 -0.099 0.000 0.852 61 D CB -0.815 39.944 40.800 -0.067 0.000 0.932 61 D HN 1.003 nan 8.370 nan 0.000 0.406 62 G N 1.593 110.292 108.800 -0.167 0.000 2.256 62 G HA2 -0.339 3.102 3.960 -0.866 0.000 0.279 62 G HA3 -0.339 3.102 3.960 -0.866 0.000 0.279 62 G C 0.207 174.970 174.900 -0.229 0.000 0.998 62 G CA 1.143 46.133 45.100 -0.185 0.000 0.720 62 G HN 0.564 nan 8.290 nan 0.000 0.521 63 K N -0.950 119.287 120.400 -0.272 0.000 2.378 63 K HA 0.402 4.203 4.320 -0.866 0.000 0.252 63 K C -0.714 175.714 176.600 -0.286 0.000 0.931 63 K CA -0.967 55.195 56.287 -0.208 0.000 0.794 63 K CB 1.315 33.761 32.500 -0.089 0.000 1.181 63 K HN 0.206 nan 8.250 nan 0.000 0.425 64 W N 2.261 123.537 121.300 -0.039 0.000 2.322 64 W HA 0.277 4.411 4.660 -0.876 0.000 0.307 64 W C 0.360 176.886 176.519 0.012 0.000 1.220 64 W CA -0.376 56.968 57.345 -0.002 0.000 1.210 64 W CB 0.900 30.347 29.460 -0.022 0.000 1.223 64 W HN 0.162 nan 8.180 nan 0.000 0.511 65 K N 2.806 123.367 120.400 0.268 0.000 2.259 65 K HA 0.348 4.148 4.320 -0.866 0.000 0.252 65 K C -0.592 176.107 176.600 0.166 0.000 0.936 65 K CA -0.808 55.574 56.287 0.159 0.000 0.810 65 K CB 1.029 33.577 32.500 0.081 0.000 1.143 65 K HN 0.237 nan 8.250 nan 0.000 0.427 66 N N 1.394 120.147 118.700 0.088 0.000 2.437 66 N HA 0.295 4.516 4.740 -0.866 0.000 0.259 66 N C -1.044 174.420 175.510 -0.076 0.000 0.983 66 N CA -0.348 52.725 53.050 0.040 0.000 0.937 66 N CB 1.441 39.967 38.487 0.065 0.000 1.122 66 N HN 0.130 nan 8.380 nan 0.000 0.499 67 V N 1.939 121.667 119.914 -0.310 0.000 2.630 67 V HA 0.284 3.885 4.120 -0.866 0.000 0.305 67 V C -0.318 175.461 176.094 -0.525 0.000 1.046 67 V CA -0.659 61.338 62.300 -0.505 0.000 0.934 67 V CB 1.613 32.881 31.823 -0.925 0.000 1.003 67 V HN 0.676 nan 8.190 nan 0.000 0.451 68 H N 2.507 121.330 119.070 -0.411 0.000 2.658 68 H HA 0.747 4.801 4.556 -0.837 0.000 0.337 68 H C -1.576 173.572 175.328 -0.300 0.000 1.009 68 H CA -0.593 55.213 56.048 -0.403 0.000 1.231 68 H CB 1.691 31.331 29.762 -0.203 0.000 1.508 68 H HN 0.369 nan 8.280 nan 0.000 0.517 69 V N 5.922 125.445 119.914 -0.651 0.000 2.588 69 V HA 0.323 3.923 4.120 -0.866 0.000 0.304 69 V C -0.332 175.552 176.094 -0.350 0.000 1.042 69 V CA -1.024 61.005 62.300 -0.452 0.000 0.877 69 V CB 1.763 33.499 31.823 -0.145 0.000 0.996 69 V HN 0.774 nan 8.190 nan 0.000 0.425 70 K N 3.353 123.577 120.400 -0.292 0.000 2.265 70 K HA 0.791 4.592 4.320 -0.866 0.000 0.267 70 K C -0.454 176.170 176.600 0.041 0.000 0.994 70 K CA -0.330 55.902 56.287 -0.091 0.000 0.860 70 K CB 1.464 33.917 32.500 -0.077 0.000 1.099 70 K HN 0.869 nan 8.250 nan 0.000 0.448 71 A N 3.147 126.055 122.820 0.146 0.000 2.324 71 A HA 0.534 4.335 4.320 -0.866 0.000 0.330 71 A C -0.751 176.942 177.584 0.182 0.000 1.165 71 A CA -0.578 51.567 52.037 0.180 0.000 0.813 71 A CB 1.321 20.520 19.000 0.332 0.000 1.197 71 A HN 0.685 nan 8.150 nan 0.000 0.484 72 T N 2.051 116.679 114.554 0.124 0.000 2.807 72 T HA 0.361 4.192 4.350 -0.866 0.000 0.279 72 T C -0.070 174.583 174.700 -0.078 0.000 0.993 72 T CA -0.565 61.576 62.100 0.069 0.000 0.970 72 T CB 1.195 70.066 68.868 0.004 0.000 0.950 72 T HN 0.658 nan 8.240 nan 0.000 0.441 73 K N 2.592 122.835 120.400 -0.262 0.000 2.326 73 K HA 0.165 3.966 4.320 -0.866 0.000 0.275 73 K C -0.026 176.365 176.600 -0.350 0.000 1.018 73 K CA -0.360 55.508 56.287 -0.699 0.000 0.962 73 K CB 0.452 32.543 32.500 -0.681 0.000 0.953 73 K HN 0.461 nan 8.250 nan 0.000 0.475 74 Q N 1.982 121.580 119.800 -0.337 0.000 2.241 74 Q HA 0.104 3.924 4.340 -0.866 0.000 0.262 74 Q C -0.022 175.881 176.000 -0.163 0.000 1.014 74 Q CA -0.561 55.128 55.803 -0.190 0.000 0.885 74 Q CB 1.368 30.015 28.738 -0.151 0.000 1.311 74 Q HN 0.612 nan 8.270 nan 0.000 0.461 75 D N 0.675 121.011 120.400 -0.106 0.000 2.354 75 D HA -0.164 3.956 4.640 -0.866 0.000 0.216 75 D C 1.087 177.341 176.300 -0.076 0.000 0.970 75 D CA 0.993 54.944 54.000 -0.081 0.000 0.905 75 D CB 0.171 40.938 40.800 -0.055 0.000 0.903 75 D HN 0.522 nan 8.370 nan 0.000 0.508 76 D N -0.679 119.670 120.400 -0.085 0.000 2.183 76 D HA -0.061 4.060 4.640 -0.866 0.000 0.203 76 D C 1.781 178.037 176.300 -0.073 0.000 0.969 76 D CA 1.668 55.629 54.000 -0.066 0.000 0.842 76 D CB 0.168 40.930 40.800 -0.062 0.000 0.957 76 D HN 0.260 nan 8.370 nan 0.000 0.484 77 G N -0.735 107.988 108.800 -0.128 0.000 2.352 77 G HA2 -0.220 3.220 3.960 -0.866 0.000 0.204 77 G HA3 -0.220 3.220 3.960 -0.866 0.000 0.204 77 G C 0.671 175.451 174.900 -0.201 0.000 1.004 77 G CA 0.534 45.552 45.100 -0.138 0.000 0.648 77 G HN 0.668 nan 8.290 nan 0.000 0.491 78 T N -1.015 113.449 114.554 -0.150 0.000 2.726 78 T HA 0.583 4.414 4.350 -0.866 0.000 0.294 78 T C -0.001 174.498 174.700 -0.336 0.000 1.013 78 T CA 0.110 62.142 62.100 -0.113 0.000 0.996 78 T CB 1.344 70.172 68.868 -0.066 0.000 1.016 78 T HN 0.437 nan 8.240 nan 0.000 0.529 79 Y N -0.812 119.233 120.300 -0.424 0.000 2.524 79 Y HA 0.574 4.606 4.550 -0.863 0.000 0.344 79 Y C 0.177 175.784 175.900 -0.487 0.000 1.012 79 Y CA -1.100 56.648 58.100 -0.586 0.000 1.068 79 Y CB 2.212 39.958 38.460 -1.189 0.000 1.249 79 Y HN 0.759 nan 8.280 nan 0.000 0.468 80 V N -0.394 119.437 119.914 -0.138 0.000 2.914 80 V HA 1.067 4.667 4.120 -0.866 0.000 0.314 80 V C -0.895 175.195 176.094 -0.006 0.000 1.084 80 V CA -0.927 61.335 62.300 -0.063 0.000 0.963 80 V CB 1.420 33.217 31.823 -0.043 0.000 1.025 80 V HN 1.106 nan 8.190 nan 0.000 0.432 81 A N 2.124 124.969 122.820 0.042 0.000 2.605 81 A HA 0.685 4.485 4.320 -0.866 0.000 0.294 81 A C -1.645 175.990 177.584 0.086 0.000 1.062 81 A CA -0.656 51.420 52.037 0.065 0.000 0.682 81 A CB 1.612 20.668 19.000 0.095 0.000 1.278 81 A HN 0.865 nan 8.150 nan 0.000 0.410 82 D N 1.251 121.693 120.400 0.070 0.000 2.317 82 D HA 0.507 4.628 4.640 -0.866 0.000 0.234 82 D C -1.479 174.909 176.300 0.147 0.000 1.112 82 D CA 0.863 54.910 54.000 0.079 0.000 0.840 82 D CB 1.282 42.102 40.800 0.034 0.000 1.078 82 D HN 0.480 nan 8.370 nan 0.000 0.486 83 Y N 1.729 122.040 120.300 0.017 0.000 2.299 83 Y HA 0.035 4.589 4.550 0.007 0.000 0.318 83 Y C -0.547 175.361 175.900 0.014 0.000 1.205 83 Y CA -0.710 57.383 58.100 -0.012 0.000 1.106 83 Y CB 0.834 39.277 38.460 -0.030 0.000 1.246 83 Y HN 0.152 nan 8.280 nan 0.000 0.415 84 E N 3.697 123.524 120.200 -0.620 0.000 2.199 84 E HA -0.176 3.655 4.350 -0.866 0.000 0.208 84 E C 0.541 177.091 176.600 -0.083 0.000 1.310 84 E CA 1.874 58.014 56.400 -0.433 0.000 0.709 84 E CB -1.269 28.035 29.700 -0.659 0.000 1.127 84 E HN 1.422 nan 8.360 nan 0.000 0.354 85 G N -0.610 108.156 108.800 -0.056 0.000 2.378 85 G HA2 -0.085 3.355 3.960 -0.866 0.000 0.198 85 G HA3 -0.085 3.355 3.960 -0.866 0.000 0.198 85 G C -0.980 173.948 174.900 0.047 0.000 1.223 85 G CA -0.266 44.836 45.100 0.003 0.000 1.088 85 G HN 0.143 nan 8.290 nan 0.000 0.530 86 Q N 0.429 120.262 119.800 0.055 0.000 2.309 86 Q HA 0.711 4.531 4.340 -0.866 0.000 0.264 86 Q C -0.524 175.524 176.000 0.080 0.000 1.008 86 Q CA -0.501 55.338 55.803 0.060 0.000 0.853 86 Q CB 1.576 30.331 28.738 0.030 0.000 1.314 86 Q HN 0.665 nan 8.270 nan 0.000 0.448 87 N N -0.026 118.731 118.700 0.095 0.000 2.229 87 N HA 0.695 4.915 4.740 -0.866 0.000 0.298 87 N C -1.669 173.885 175.510 0.073 0.000 1.114 87 N CA -0.681 52.432 53.050 0.105 0.000 0.776 87 N CB 2.164 40.767 38.487 0.192 0.000 1.501 87 N HN 0.166 nan 8.380 nan 0.000 0.474 88 V N 2.219 122.165 119.914 0.054 0.000 2.443 88 V HA 0.575 4.176 4.120 -0.866 0.000 0.293 88 V C -1.020 175.124 176.094 0.083 0.000 1.021 88 V CA -0.769 61.540 62.300 0.014 0.000 0.848 88 V CB 0.160 31.969 31.823 -0.022 0.000 0.998 88 V HN 0.718 nan 8.190 nan 0.000 0.424 89 F N 3.295 123.260 119.950 0.025 0.000 2.593 89 F HA 0.971 4.960 4.527 -0.897 0.000 0.320 89 F C -0.717 175.141 175.800 0.096 0.000 1.060 89 F CA -1.209 56.795 58.000 0.006 0.000 0.940 89 F CB 2.119 41.122 39.000 0.005 0.000 1.268 89 F HN 0.367 nan 8.300 nan 0.000 0.475 90 K N 3.280 124.022 120.400 0.569 0.000 2.471 90 K HA 0.503 4.304 4.320 -0.866 0.000 0.252 90 K C -1.712 175.136 176.600 0.413 0.000 0.938 90 K CA -0.478 56.068 56.287 0.431 0.000 0.796 90 K CB 1.502 34.123 32.500 0.201 0.000 1.161 90 K HN 0.817 nan 8.250 nan 0.000 0.425 91 I N 5.974 126.794 120.570 0.416 0.000 2.363 91 I HA 0.056 3.706 4.170 -0.866 0.000 0.292 91 I C 0.664 176.905 176.117 0.206 0.000 1.075 91 I CA -0.357 61.110 61.300 0.278 0.000 1.333 91 I CB 1.181 39.342 38.000 0.268 0.000 1.415 91 I HN 0.506 nan 8.210 nan 0.000 0.502 92 V N 4.049 124.067 119.914 0.175 0.000 2.992 92 V HA 0.003 3.604 4.120 -0.866 0.000 0.250 92 V C 0.796 176.966 176.094 0.126 0.000 1.090 92 V CA 0.828 63.217 62.300 0.148 0.000 1.101 92 V CB 0.422 32.333 31.823 0.146 0.000 0.743 92 V HN 0.776 nan 8.190 nan 0.000 0.468 93 S N 0.145 115.915 115.700 0.116 0.000 2.652 93 S HA 0.588 4.539 4.470 -0.866 0.000 0.273 93 S C -1.744 172.826 174.600 -0.050 0.000 1.172 93 S CA -0.433 57.835 58.200 0.113 0.000 1.009 93 S CB 1.239 64.578 63.200 0.231 0.000 1.094 93 S HN 0.155 nan 8.310 nan 0.000 0.471 94 L N 4.424 125.595 121.223 -0.087 0.000 2.436 94 L HA 0.935 4.755 4.340 -0.866 0.000 0.268 94 L C -0.545 176.255 176.870 -0.116 0.000 0.974 94 L CA 0.305 55.024 54.840 -0.202 0.000 0.826 94 L CB 1.902 43.903 42.059 -0.097 0.000 1.291 94 L HN 0.709 nan 8.230 nan 0.000 0.406 95 S N 3.322 118.949 115.700 -0.122 0.000 2.671 95 S HA 0.513 4.463 4.470 -0.866 0.000 0.277 95 S C 0.767 175.467 174.600 0.167 0.000 1.165 95 S CA -0.093 58.174 58.200 0.111 0.000 0.822 95 S CB 1.353 64.752 63.200 0.331 0.000 1.150 95 S HN 0.867 nan 8.310 nan 0.000 0.479 96 R N 0.236 120.813 120.500 0.128 0.000 2.159 96 R HA -0.038 3.783 4.340 -0.866 0.000 0.237 96 R C 1.626 177.931 176.300 0.009 0.000 1.131 96 R CA 2.528 58.673 56.100 0.075 0.000 0.982 96 R CB -1.371 28.952 30.300 0.038 0.000 0.868 96 R HN 0.706 nan 8.270 nan 0.000 0.453 97 T N -2.737 111.879 114.554 0.104 0.000 3.031 97 T HA 0.066 3.897 4.350 -0.866 0.000 0.254 97 T C 0.541 175.337 174.700 0.159 0.000 1.060 97 T CA 0.449 62.588 62.100 0.064 0.000 1.135 97 T CB -0.389 68.534 68.868 0.092 0.000 0.896 97 T HN 0.755 nan 8.240 nan 0.000 0.472 98 H N -0.847 118.314 119.070 0.152 0.000 2.959 98 H HA 0.787 4.824 4.556 -0.864 0.000 0.296 98 H C -1.762 173.887 175.328 0.536 0.000 1.421 98 H CA -1.623 54.611 56.048 0.311 0.000 1.206 98 H CB 1.426 31.299 29.762 0.184 0.000 1.891 98 H HN 0.222 nan 8.280 nan 0.000 0.573 99 L N 0.913 122.274 121.223 0.230 0.000 2.795 99 L HA 0.457 4.277 4.340 -0.866 0.000 0.260 99 L C -2.058 174.946 176.870 0.224 0.000 0.935 99 L CA -0.405 54.502 54.840 0.113 0.000 0.985 99 L CB 1.798 43.947 42.059 0.150 0.000 1.433 99 L HN 0.659 nan 8.230 nan 0.000 0.447 100 V N 4.574 124.574 119.914 0.144 0.000 2.378 100 V HA 0.983 4.583 4.120 -0.866 0.000 0.288 100 V C 0.245 176.428 176.094 0.149 0.000 1.016 100 V CA 0.216 62.611 62.300 0.158 0.000 0.840 100 V CB 1.152 33.073 31.823 0.163 0.000 0.994 100 V HN 1.040 nan 8.190 nan 0.000 0.431 101 A N 3.443 126.360 122.820 0.160 0.000 2.430 101 A HA 0.823 4.624 4.320 -0.866 0.000 0.300 101 A C -1.032 176.658 177.584 0.176 0.000 1.124 101 A CA -0.647 51.481 52.037 0.152 0.000 0.766 101 A CB 1.668 20.698 19.000 0.049 0.000 1.328 101 A HN 0.979 nan 8.150 nan 0.000 0.424 102 H N 1.609 120.725 119.070 0.078 0.000 2.658 102 H HA 0.479 4.517 4.556 -0.864 0.000 0.337 102 H C -1.290 174.090 175.328 0.087 0.000 1.009 102 H CA -0.496 55.587 56.048 0.058 0.000 1.231 102 H CB 0.968 30.770 29.762 0.067 0.000 1.508 102 H HN 0.770 nan 8.280 nan 0.000 0.517 103 N N 5.879 124.648 118.700 0.115 0.000 2.269 103 N HA 0.283 4.503 4.740 -0.866 0.000 0.304 103 N C -1.104 174.369 175.510 -0.061 0.000 1.072 103 N CA -0.619 52.425 53.050 -0.011 0.000 0.802 103 N CB 1.787 40.262 38.487 -0.019 0.000 1.348 103 N HN 0.528 nan 8.380 nan 0.000 0.484 104 I N 2.611 123.120 120.570 -0.102 0.000 2.389 104 I HA 0.240 3.891 4.170 -0.866 0.000 0.288 104 I C -0.337 175.744 176.117 -0.059 0.000 0.999 104 I CA -0.781 60.477 61.300 -0.071 0.000 1.129 104 I CB 1.596 39.553 38.000 -0.072 0.000 1.288 104 I HN 0.480 nan 8.210 nan 0.000 0.444 105 N N 6.142 124.781 118.700 -0.101 0.000 2.321 105 N HA 0.459 4.679 4.740 -0.866 0.000 0.299 105 N C -1.714 173.773 175.510 -0.039 0.000 1.048 105 N CA -0.335 52.665 53.050 -0.083 0.000 0.836 105 N CB 2.646 40.979 38.487 -0.257 0.000 1.269 105 N HN 0.267 nan 8.380 nan 0.000 0.486 106 V N 2.957 122.873 119.914 0.003 0.000 2.350 106 V HA 0.150 3.751 4.120 -0.866 0.000 0.285 106 V C 0.108 176.211 176.094 0.015 0.000 1.014 106 V CA -0.771 61.534 62.300 0.009 0.000 0.831 106 V CB 1.082 32.911 31.823 0.011 0.000 1.000 106 V HN 0.749 nan 8.190 nan 0.000 0.433 107 D N 3.458 123.863 120.400 0.009 0.000 2.433 107 D HA 0.194 4.314 4.640 -0.866 0.000 0.255 107 D C 1.190 177.452 176.300 -0.062 0.000 1.226 107 D CA -0.283 53.703 54.000 -0.024 0.000 1.015 107 D CB 0.926 41.702 40.800 -0.040 0.000 1.091 107 D HN 0.404 nan 8.370 nan 0.000 0.527 108 K N -0.604 119.700 120.400 -0.160 0.000 2.589 108 K HA -0.132 3.668 4.320 -0.866 0.000 0.195 108 K C 0.460 176.988 176.600 -0.121 0.000 1.040 108 K CA 0.765 56.945 56.287 -0.178 0.000 0.950 108 K CB -0.126 32.218 32.500 -0.259 0.000 0.781 108 K HN 0.385 nan 8.250 nan 0.000 0.486 109 H N -1.263 117.810 119.070 0.004 0.000 2.755 109 H HA 0.160 4.202 4.556 -0.856 0.000 0.273 109 H C 1.223 176.553 175.328 0.003 0.000 1.055 109 H CA 0.404 56.454 56.048 0.003 0.000 1.191 109 H CB 1.064 30.827 29.762 0.003 0.000 1.536 109 H HN 0.351 nan 8.280 nan 0.000 0.529 110 G N 1.430 110.289 108.800 0.098 0.000 2.148 110 G HA2 -0.287 3.154 3.960 -0.866 0.000 0.254 110 G HA3 -0.287 3.154 3.960 -0.866 0.000 0.254 110 G C 0.101 175.033 174.900 0.053 0.000 0.981 110 G CA -0.035 45.101 45.100 0.060 0.000 0.670 110 G HN 0.443 nan 8.290 nan 0.000 0.528 111 Q N 0.887 120.728 119.800 0.068 0.000 2.288 111 Q HA 0.494 4.315 4.340 -0.866 0.000 0.258 111 Q C -0.138 175.876 176.000 0.024 0.000 0.957 111 Q CA 0.179 56.012 55.803 0.050 0.000 0.919 111 Q CB 0.990 29.769 28.738 0.069 0.000 1.185 111 Q HN 0.215 nan 8.270 nan 0.000 0.408 112 T N 2.616 117.178 114.554 0.013 0.000 2.806 112 T HA 0.371 4.202 4.350 -0.866 0.000 0.290 112 T C -0.277 174.414 174.700 -0.013 0.000 0.966 112 T CA -0.384 61.716 62.100 -0.000 0.000 1.060 112 T CB 0.934 69.806 68.868 0.006 0.000 0.927 112 T HN 0.448 nan 8.240 nan 0.000 0.485 113 T N 3.668 118.198 114.554 -0.041 0.000 2.879 113 T HA 0.338 4.169 4.350 -0.866 0.000 0.290 113 T C -0.556 174.103 174.700 -0.067 0.000 0.993 113 T CA -0.841 61.221 62.100 -0.064 0.000 0.975 113 T CB 1.599 70.396 68.868 -0.118 0.000 0.981 113 T HN 0.497 nan 8.240 nan 0.000 0.439 114 E N 2.761 122.949 120.200 -0.020 0.000 2.156 114 E HA 0.516 4.346 4.350 -0.866 0.000 0.279 114 E C -0.908 175.693 176.600 0.003 0.000 0.965 114 E CA -0.621 55.811 56.400 0.053 0.000 0.789 114 E CB 1.605 31.374 29.700 0.115 0.000 1.098 114 E HN 0.357 nan 8.360 nan 0.000 0.397 115 L N 1.695 122.934 121.223 0.026 0.000 2.333 115 L HA 0.476 4.297 4.340 -0.866 0.000 0.269 115 L C 0.230 177.126 176.870 0.044 0.000 1.010 115 L CA -0.596 54.230 54.840 -0.024 0.000 0.818 115 L CB 2.043 44.032 42.059 -0.116 0.000 1.306 115 L HN 0.526 nan 8.230 nan 0.000 0.430 116 T N -2.315 112.228 114.554 -0.020 0.000 2.907 116 T HA 0.996 4.826 4.350 -0.866 0.000 0.292 116 T C -0.534 174.121 174.700 -0.075 0.000 1.043 116 T CA -0.463 61.623 62.100 -0.024 0.000 1.003 116 T CB 2.049 70.874 68.868 -0.071 0.000 1.084 116 T HN 0.816 nan 8.240 nan 0.000 0.483 117 E N 0.672 120.814 120.200 -0.097 0.000 2.375 117 E HA 0.613 4.443 4.350 -0.866 0.000 0.280 117 E C -2.027 174.329 176.600 -0.406 0.000 0.972 117 E CA -0.992 55.199 56.400 -0.347 0.000 0.782 117 E CB 1.558 nan 29.700 nan 0.000 1.229 117 E HN 1.065 nan 8.360 nan 0.000 0.439 118 L N 1.992 122.850 121.223 -0.609 0.000 2.333 118 L HA 0.927 4.748 4.340 -0.866 0.000 0.280 118 L C -1.717 174.750 176.870 -0.672 0.000 1.004 118 L CA -0.962 53.675 54.840 -0.339 0.000 0.820 118 L CB 0.666 42.687 42.059 -0.063 0.000 1.247 118 L HN 0.639 nan 8.230 nan 0.000 0.416 119 F N 4.269 124.248 119.950 0.049 0.000 2.565 119 F HA 0.719 4.729 4.527 -0.861 0.000 0.313 119 F C -0.266 175.736 175.800 0.337 0.000 1.091 119 F CA -0.932 57.128 58.000 0.100 0.000 0.915 119 F CB 2.209 41.227 39.000 0.030 0.000 1.208 119 F HN 0.320 nan 8.300 nan 0.000 0.453 120 V N 2.823 123.011 119.914 0.457 0.000 2.769 120 V HA 0.517 4.117 4.120 -0.866 0.000 0.312 120 V C -0.894 175.173 176.094 -0.045 0.000 1.061 120 V CA -0.853 61.584 62.300 0.227 0.000 0.931 120 V CB 1.973 33.845 31.823 0.081 0.000 1.010 120 V HN 0.786 nan 8.190 nan 0.000 0.433 121 K N 4.298 124.316 120.400 -0.637 0.000 2.174 121 K HA 0.445 4.245 4.320 -0.866 0.000 0.275 121 K C -0.994 175.317 176.600 -0.483 0.000 1.015 121 K CA -0.633 54.980 56.287 -1.123 0.000 0.933 121 K CB 1.229 32.800 32.500 -1.548 0.000 1.025 121 K HN 0.602 nan 8.250 nan 0.000 0.463 122 L N 5.271 126.274 121.223 -0.366 0.000 2.358 122 L HA 0.199 4.019 4.340 -0.866 0.000 0.274 122 L C -0.830 175.935 176.870 -0.175 0.000 1.136 122 L CA -0.042 54.687 54.840 -0.186 0.000 0.970 122 L CB 0.001 42.001 42.059 -0.099 0.000 1.314 122 L HN 0.555 nan 8.230 nan 0.000 0.427 123 N N 3.344 121.944 118.700 -0.166 0.000 2.399 123 N HA 0.094 4.315 4.740 -0.866 0.000 0.259 123 N C -0.717 174.747 175.510 -0.076 0.000 1.160 123 N CA -0.011 52.968 53.050 -0.119 0.000 0.946 123 N CB 1.358 39.780 38.487 -0.108 0.000 1.156 123 N HN 0.147 nan 8.380 nan 0.000 0.489 124 V N 3.216 123.097 119.914 -0.056 0.000 2.294 124 V HA 0.129 3.730 4.120 -0.866 0.000 0.272 124 V C 0.621 176.707 176.094 -0.013 0.000 1.027 124 V CA -0.724 61.552 62.300 -0.040 0.000 0.823 124 V CB 0.632 32.432 31.823 -0.038 0.000 1.030 124 V HN 0.467 nan 8.190 nan 0.000 0.457 125 E N 2.781 122.974 120.200 -0.010 0.000 2.383 125 E HA 0.075 3.906 4.350 -0.866 0.000 0.264 125 E C 0.063 176.684 176.600 0.034 0.000 1.050 125 E CA -0.404 56.001 56.400 0.009 0.000 0.896 125 E CB 1.133 30.836 29.700 0.004 0.000 0.982 125 E HN 0.560 nan 8.360 nan 0.000 0.424 126 D N 1.805 122.232 120.400 0.046 0.000 2.117 126 D HA -0.165 3.956 4.640 -0.866 0.000 0.197 126 D C 1.499 177.847 176.300 0.079 0.000 0.987 126 D CA 1.182 55.224 54.000 0.071 0.000 0.829 126 D CB 0.046 40.881 40.800 0.059 0.000 0.961 126 D HN 0.523 nan 8.370 nan 0.000 0.460 127 E N -0.010 120.223 120.200 0.055 0.000 2.160 127 E HA -0.178 3.653 4.350 -0.866 0.000 0.195 127 E C 0.947 177.583 176.600 0.060 0.000 0.991 127 E CA 1.005 57.437 56.400 0.052 0.000 0.810 127 E CB 0.211 29.930 29.700 0.033 0.000 0.742 127 E HN 0.258 nan 8.360 nan 0.000 0.466 128 D N -0.232 120.199 120.400 0.052 0.000 2.216 128 D HA -0.049 4.072 4.640 -0.866 0.000 0.208 128 D C 1.994 178.340 176.300 0.077 0.000 0.960 128 D CA 0.418 54.445 54.000 0.045 0.000 0.861 128 D CB -0.023 40.782 40.800 0.008 0.000 0.985 128 D HN 0.203 nan 8.370 nan 0.000 0.493 129 L N 0.981 122.267 121.223 0.105 0.000 2.141 129 L HA -0.116 3.705 4.340 -0.866 0.000 0.209 129 L C 2.263 179.336 176.870 0.339 0.000 1.094 129 L CA 1.076 56.023 54.840 0.179 0.000 0.763 129 L CB -0.214 42.000 42.059 0.259 0.000 0.908 129 L HN -0.045 nan 8.230 nan 0.000 0.437 130 E N 0.076 120.441 120.200 0.276 0.000 2.028 130 E HA -0.278 3.553 4.350 -0.866 0.000 0.191 130 E C 2.115 178.839 176.600 0.207 0.000 0.988 130 E CA 1.222 57.785 56.400 0.272 0.000 0.799 130 E CB -0.037 29.757 29.700 0.157 0.000 0.755 130 E HN 0.253 nan 8.360 nan 0.000 0.447 131 K N 0.446 120.926 120.400 0.133 0.000 2.152 131 K HA -0.195 3.606 4.320 -0.866 0.000 0.206 131 K C 1.817 178.452 176.600 0.059 0.000 1.048 131 K CA 1.244 57.580 56.287 0.081 0.000 0.933 131 K CB -0.198 32.338 32.500 0.061 0.000 0.721 131 K HN 0.112 nan 8.250 nan 0.000 0.447 132 F N -1.030 118.869 119.950 -0.084 0.000 2.293 132 F HA 0.005 4.014 4.527 -0.864 0.000 0.297 132 F C 1.330 176.996 175.800 -0.223 0.000 1.089 132 F CA 0.961 58.833 58.000 -0.214 0.000 1.377 132 F CB -0.120 38.655 39.000 -0.374 0.000 1.051 132 F HN 0.072 nan 8.300 nan 0.000 0.511 133 W N 1.260 122.505 121.300 -0.091 0.000 2.409 133 W HA -0.060 4.080 4.660 -0.867 0.000 0.299 133 W C 2.645 179.057 176.519 -0.179 0.000 1.203 133 W CA 1.050 58.299 57.345 -0.160 0.000 1.298 133 W CB -0.282 29.195 29.460 0.027 0.000 1.127 133 W HN -0.118 nan 8.180 nan 0.000 0.528 134 K N 0.664 121.141 120.400 0.129 0.000 1.969 134 K HA -0.258 3.542 4.320 -0.866 0.000 0.216 134 K C 2.072 178.651 176.600 -0.035 0.000 1.048 134 K CA 1.825 58.142 56.287 0.050 0.000 0.948 134 K CB -0.864 31.663 32.500 0.045 0.000 0.726 134 K HN 0.013 nan 8.250 nan 0.000 0.442 135 L N 1.817 122.983 121.223 -0.094 0.000 2.034 135 L HA -0.229 3.592 4.340 -0.866 0.000 0.217 135 L C 2.115 178.871 176.870 -0.190 0.000 1.077 135 L CA 2.338 57.096 54.840 -0.136 0.000 0.769 135 L CB -1.199 40.764 42.059 -0.160 0.000 0.890 135 L HN 0.338 nan 8.230 nan 0.000 0.435 136 T N -0.788 113.560 114.554 -0.344 0.000 2.833 136 T HA -0.214 3.616 4.350 -0.866 0.000 0.269 136 T C 1.753 176.395 174.700 -0.097 0.000 1.054 136 T CA 1.565 63.474 62.100 -0.320 0.000 1.135 136 T CB -0.166 68.367 68.868 -0.559 0.000 0.869 136 T HN 0.551 nan 8.240 nan 0.000 0.466 137 E N 0.807 120.987 120.200 -0.034 0.000 2.028 137 E HA -0.167 3.664 4.350 -0.866 0.000 0.190 137 E C 2.130 178.721 176.600 -0.015 0.000 0.984 137 E CA 0.917 57.320 56.400 0.005 0.000 0.800 137 E CB -0.123 29.592 29.700 0.025 0.000 0.758 137 E HN 0.400 nan 8.360 nan 0.000 0.448 138 D N 0.404 120.788 120.400 -0.027 0.000 2.127 138 D HA -0.201 3.920 4.640 -0.866 0.000 0.190 138 D C 1.442 177.726 176.300 -0.027 0.000 1.000 138 D CA 1.160 55.145 54.000 -0.025 0.000 0.839 138 D CB 0.112 40.894 40.800 -0.029 0.000 0.955 138 D HN 0.002 nan 8.370 nan 0.000 0.446 139 K N 0.013 120.388 120.400 -0.041 0.000 2.585 139 K HA -0.009 3.792 4.320 -0.866 0.000 0.194 139 K C 1.306 177.894 176.600 -0.022 0.000 1.037 139 K CA 0.746 57.012 56.287 -0.034 0.000 0.964 139 K CB -0.618 31.853 32.500 -0.047 0.000 0.787 139 K HN 0.418 nan 8.250 nan 0.000 0.488 140 G N 1.673 110.463 108.800 -0.016 0.000 2.198 140 G HA2 -0.281 3.160 3.960 -0.866 0.000 0.260 140 G HA3 -0.281 3.160 3.960 -0.866 0.000 0.260 140 G C 0.061 174.963 174.900 0.003 0.000 1.025 140 G CA 0.102 45.199 45.100 -0.004 0.000 0.769 140 G HN 0.308 nan 8.290 nan 0.000 0.507 141 I N 0.343 120.914 120.570 0.001 0.000 2.532 141 I HA 0.380 4.031 4.170 -0.866 0.000 0.292 141 I C 0.378 176.524 176.117 0.048 0.000 1.014 141 I CA -0.647 60.665 61.300 0.019 0.000 1.340 141 I CB 1.229 39.233 38.000 0.006 0.000 1.422 141 I HN 0.159 nan 8.210 nan 0.000 0.528 142 D N 4.358 124.793 120.400 0.059 0.000 2.249 142 D HA 0.163 4.284 4.640 -0.866 0.000 0.246 142 D C 0.784 177.156 176.300 0.120 0.000 1.114 142 D CA -0.336 53.707 54.000 0.071 0.000 0.854 142 D CB 1.141 41.970 40.800 0.048 0.000 1.132 142 D HN 0.359 nan 8.370 nan 0.000 0.461 143 K N 2.613 123.104 120.400 0.151 0.000 2.242 143 K HA -0.251 3.549 4.320 -0.866 0.000 0.206 143 K C 1.644 178.351 176.600 0.178 0.000 1.045 143 K CA 1.231 57.658 56.287 0.234 0.000 0.930 143 K CB 0.066 32.630 32.500 0.107 0.000 0.726 143 K HN 0.426 nan 8.250 nan 0.000 0.462 144 K N 1.034 121.496 120.400 0.103 0.000 2.211 144 K HA -0.077 3.723 4.320 -0.866 0.000 0.203 144 K C 0.547 177.195 176.600 0.080 0.000 1.050 144 K CA 1.012 57.344 56.287 0.076 0.000 0.945 144 K CB 0.166 32.693 32.500 0.044 0.000 0.732 144 K HN 0.085 nan 8.250 nan 0.000 0.451 145 N N 1.339 120.093 118.700 0.091 0.000 2.455 145 N HA 0.072 4.292 4.740 -0.866 0.000 0.258 145 N C -1.246 174.332 175.510 0.113 0.000 1.158 145 N CA 0.091 53.190 53.050 0.082 0.000 0.893 145 N CB 1.088 39.614 38.487 0.066 0.000 1.173 145 N HN -0.077 nan 8.380 nan 0.000 0.503 146 V N 0.717 120.717 119.914 0.143 0.000 2.656 146 V HA 0.386 3.987 4.120 -0.866 0.000 0.307 146 V C 0.047 176.217 176.094 0.128 0.000 1.051 146 V CA -0.848 61.562 62.300 0.184 0.000 0.893 146 V CB 2.707 34.701 31.823 0.284 0.000 0.999 146 V HN -0.177 nan 8.190 nan 0.000 0.426 147 V N 3.781 123.759 119.914 0.107 0.000 2.435 147 V HA 0.420 4.021 4.120 -0.866 0.000 0.290 147 V C 0.142 176.206 176.094 -0.050 0.000 1.030 147 V CA -0.728 61.528 62.300 -0.074 0.000 0.881 147 V CB 1.813 33.443 31.823 -0.322 0.000 0.983 147 V HN 0.880 nan 8.190 nan 0.000 0.445 148 N N 3.205 121.846 118.700 -0.099 0.000 2.414 148 N HA 0.260 4.480 4.740 -0.866 0.000 0.256 148 N C -0.005 175.439 175.510 -0.111 0.000 1.029 148 N CA -0.128 52.917 53.050 -0.008 0.000 0.948 148 N CB 0.968 39.460 38.487 0.008 0.000 1.102 148 N HN 0.495 nan 8.380 nan 0.000 0.496 149 F N 2.177 122.091 119.950 -0.061 0.000 2.754 149 F HA 0.195 4.202 4.527 -0.867 0.000 0.297 149 F C 1.590 177.361 175.800 -0.049 0.000 1.122 149 F CA -0.156 57.812 58.000 -0.053 0.000 1.400 149 F CB 0.310 39.265 39.000 -0.076 0.000 1.117 149 F HN 0.406 nan 8.300 nan 0.000 0.587 150 L N 0.686 121.974 121.223 0.108 0.000 2.627 150 L HA 0.103 3.923 4.340 -0.866 0.000 0.233 150 L C 0.052 176.940 176.870 0.030 0.000 1.144 150 L CA 0.548 55.416 54.840 0.047 0.000 0.892 150 L CB -1.105 40.966 42.059 0.020 0.000 1.039 150 L HN 0.234 nan 8.230 nan 0.000 0.442 151 E N -1.652 118.563 120.200 0.025 0.000 2.667 151 E HA 0.252 4.083 4.350 -0.866 0.000 0.386 151 E C -1.012 175.582 176.600 -0.010 0.000 1.000 151 E CA -0.357 56.051 56.400 0.014 0.000 0.722 151 E CB -0.314 29.382 29.700 -0.007 0.000 1.529 151 E HN 0.067 nan 8.360 nan 0.000 0.390 152 N N 1.181 119.888 118.700 0.011 0.000 2.331 152 N HA 0.148 4.368 4.740 -0.866 0.000 0.280 152 N C -0.100 175.387 175.510 -0.037 0.000 1.155 152 N CA -0.556 52.467 53.050 -0.044 0.000 0.822 152 N CB 1.805 40.219 38.487 -0.121 0.000 1.619 152 N HN 0.289 nan 8.380 nan 0.000 0.476 153 E N 0.786 120.942 120.200 -0.073 0.000 2.505 153 E HA -0.021 3.810 4.350 -0.866 0.000 0.197 153 E C -0.555 175.960 176.600 -0.143 0.000 1.111 153 E CA 0.481 56.824 56.400 -0.095 0.000 0.887 153 E CB -0.736 28.923 29.700 -0.069 0.000 0.913 153 E HN 0.486 nan 8.360 nan 0.000 0.517 154 N N 0.733 119.339 118.700 -0.157 0.000 2.710 154 N HA 0.036 4.256 4.740 -0.866 0.000 0.244 154 N C -1.127 174.300 175.510 -0.139 0.000 1.321 154 N CA -0.225 52.726 53.050 -0.164 0.000 0.758 154 N CB 0.409 38.832 38.487 -0.108 0.000 1.284 154 N HN 0.037 nan 8.380 nan 0.000 0.530 155 H N -0.056 118.931 119.070 -0.139 0.000 2.864 155 H HA 0.725 4.760 4.556 -0.869 0.000 0.354 155 H C -2.868 172.227 175.328 -0.389 0.000 1.208 155 H CA -1.950 53.986 56.048 -0.188 0.000 1.191 155 H CB -0.605 29.078 29.762 -0.132 0.000 1.889 155 H HN 0.094 nan 8.280 nan 0.000 0.574 156 P HA 0.143 nan 4.420 nan 0.000 0.271 156 P C -0.764 176.250 177.300 -0.476 0.000 1.233 156 P CA -0.083 62.795 63.100 -0.370 0.000 0.789 156 P CB 0.391 31.975 31.700 -0.192 0.000 0.951 157 H N 0.298 119.250 119.070 -0.196 0.000 2.511 157 H HA 0.202 4.237 4.556 -0.867 0.000 0.328 157 H C -1.770 173.352 175.328 -0.343 0.000 1.044 157 H CA -1.887 53.881 56.048 -0.467 0.000 1.212 157 H CB 0.673 30.185 29.762 -0.417 0.000 1.428 157 H HN 0.293 nan 8.280 nan 0.000 0.483 158 P HA -0.117 nan 4.420 nan 0.000 0.229 158 P C -0.211 177.096 177.300 0.013 0.000 1.150 158 P CA 1.048 63.980 63.100 -0.280 0.000 0.765 158 P CB 0.614 31.847 31.700 -0.778 0.000 0.783 159 E N 0.000 120.317 120.200 0.195 0.000 2.725 159 E HA 0.000 3.831 4.350 -0.866 0.000 0.291 159 E CA 0.000 56.596 56.400 0.327 0.000 0.976 159 E CB 0.000 29.899 29.700 0.333 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440