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 2wz6_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDAVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 0.000 177.618 177.584 0.057 0.000 1.274 1 A CA 0.000 52.070 52.037 0.054 0.000 0.836 1 A CB 0.000 19.038 19.000 0.064 0.000 0.831 2 T N 2.041 116.634 114.554 0.065 0.000 2.867 2 T HA 0.658 5.013 4.350 0.007 0.000 0.282 2 T C -0.256 174.497 174.700 0.088 0.000 1.000 2 T CA -0.357 61.778 62.100 0.059 0.000 1.042 2 T CB 1.213 70.107 68.868 0.043 0.000 0.973 2 T HN 0.593 nan 8.240 nan 0.000 0.465 3 K N 0.784 121.231 120.400 0.079 0.000 2.426 3 K HA 0.815 5.139 4.320 0.007 0.000 0.251 3 K C -0.943 175.698 176.600 0.069 0.000 0.941 3 K CA -0.853 55.496 56.287 0.104 0.000 0.808 3 K CB 2.464 35.029 32.500 0.108 0.000 1.265 3 K HN 0.705 nan 8.250 nan 0.000 0.432 4 A N 1.133 124.013 122.820 0.099 0.000 2.532 4 A HA 0.865 5.189 4.320 0.007 0.000 0.290 4 A C -1.658 176.023 177.584 0.161 0.000 1.143 4 A CA -0.741 51.328 52.037 0.053 0.000 0.728 4 A CB 2.020 20.943 19.000 -0.127 0.000 1.317 4 A HN 0.409 nan 8.150 nan 0.000 0.414 5 V N -0.980 119.005 119.914 0.119 0.000 3.120 5 V HA 0.681 4.805 4.120 0.007 0.000 0.303 5 V C -1.565 174.602 176.094 0.122 0.000 1.238 5 V CA -0.257 62.117 62.300 0.124 0.000 1.008 5 V CB 1.833 33.668 31.823 0.019 0.000 1.064 5 V HN 1.744 nan 8.190 nan 0.000 0.434 6 C N 5.097 124.473 119.300 0.128 0.000 2.642 6 C HA 0.745 5.209 4.460 0.007 0.000 0.344 6 C C -0.877 174.138 174.990 0.041 0.000 1.110 6 C CA -0.354 58.722 59.018 0.097 0.000 1.298 6 C CB 0.872 28.724 27.740 0.187 0.000 1.827 6 C HN 0.823 nan 8.230 nan 0.000 0.467 7 V N 7.498 127.422 119.914 0.018 0.000 2.364 7 V HA 0.340 4.464 4.120 0.007 0.000 0.272 7 V C 0.143 176.240 176.094 0.006 0.000 1.036 7 V CA -0.118 62.185 62.300 0.004 0.000 0.880 7 V CB 1.065 32.886 31.823 -0.004 0.000 0.991 7 V HN 0.728 nan 8.190 nan 0.000 0.460 8 L N 6.308 127.536 121.223 0.008 0.000 2.276 8 L HA 0.543 4.887 4.340 0.007 0.000 0.286 8 L C 0.177 177.041 176.870 -0.011 0.000 1.061 8 L CA -0.085 54.757 54.840 0.004 0.000 0.807 8 L CB 0.746 42.819 42.059 0.023 0.000 1.177 8 L HN 0.560 nan 8.230 nan 0.000 0.429 9 K N 2.162 122.551 120.400 -0.019 0.000 2.464 9 K HA 0.838 5.163 4.320 0.007 0.000 0.253 9 K C -0.491 176.092 176.600 -0.029 0.000 0.933 9 K CA -0.746 55.528 56.287 -0.023 0.000 0.801 9 K CB 2.738 35.227 32.500 -0.019 0.000 1.271 9 K HN 0.742 nan 8.250 nan 0.000 0.430 10 G N 1.115 109.897 108.800 -0.029 0.000 2.495 10 G HA2 0.191 4.156 3.960 0.007 0.000 0.294 10 G HA3 0.191 4.156 3.960 0.007 0.000 0.294 10 G C -1.785 173.099 174.900 -0.026 0.000 1.397 10 G CA -0.790 44.292 45.100 -0.030 0.000 0.790 10 G HN 0.427 nan 8.290 nan 0.000 0.486 11 D N -0.053 120.334 120.400 -0.022 0.000 2.424 11 D HA 0.518 5.162 4.640 0.007 0.000 0.244 11 D C 1.024 177.314 176.300 -0.018 0.000 1.134 11 D CA 1.545 55.535 54.000 -0.016 0.000 0.881 11 D CB 1.524 42.317 40.800 -0.011 0.000 1.191 11 D HN 1.023 nan 8.370 nan 0.000 0.445 12 G N 2.249 111.040 108.800 -0.016 0.000 4.444 12 G HA2 -0.058 3.906 3.960 0.007 0.000 0.158 12 G HA3 -0.058 3.906 3.960 0.007 0.000 0.158 12 G C -1.981 172.911 174.900 -0.015 0.000 1.789 12 G CA -0.619 44.471 45.100 -0.017 0.000 0.886 12 G HN 0.498 nan 8.290 nan 0.000 0.284 13 P HA 0.613 nan 4.420 nan 0.000 0.276 13 P C -0.707 176.574 177.300 -0.031 0.000 1.230 13 P CA -0.269 62.818 63.100 -0.022 0.000 0.776 13 P CB 1.917 33.606 31.700 -0.019 0.000 0.888 14 V N 3.889 123.781 119.914 -0.038 0.000 2.364 14 V HA 0.360 4.484 4.120 0.007 0.000 0.272 14 V C 0.097 176.165 176.094 -0.043 0.000 1.036 14 V CA -0.167 62.102 62.300 -0.053 0.000 0.880 14 V CB 0.545 32.327 31.823 -0.068 0.000 0.991 14 V HN 0.627 nan 8.190 nan 0.000 0.460 15 Q N 3.659 123.434 119.800 -0.042 0.000 2.289 15 Q HA 0.730 5.074 4.340 0.007 0.000 0.270 15 Q C -0.656 175.324 176.000 -0.032 0.000 1.038 15 Q CA -0.449 55.335 55.803 -0.031 0.000 0.812 15 Q CB 2.488 31.210 28.738 -0.026 0.000 1.300 15 Q HN 0.850 nan 8.270 nan 0.000 0.427 16 G N 2.637 111.423 108.800 -0.024 0.000 2.660 16 G HA2 0.619 4.583 3.960 0.007 0.000 0.290 16 G HA3 0.619 4.583 3.960 0.007 0.000 0.290 16 G C -1.542 173.344 174.900 -0.024 0.000 1.432 16 G CA -0.606 44.478 45.100 -0.027 0.000 0.807 16 G HN 0.567 nan 8.290 nan 0.000 0.485 17 I N 1.083 121.628 120.570 -0.041 0.000 2.466 17 I HA 0.419 4.593 4.170 0.007 0.000 0.289 17 I C -0.962 175.086 176.117 -0.116 0.000 1.026 17 I CA -0.817 60.448 61.300 -0.058 0.000 1.078 17 I CB 2.000 39.967 38.000 -0.055 0.000 1.249 17 I HN 0.118 nan 8.210 nan 0.000 0.429 18 I N 5.556 126.044 120.570 -0.137 0.000 2.447 18 I HA 0.352 4.526 4.170 0.007 0.000 0.287 18 I C -0.438 175.410 176.117 -0.448 0.000 1.023 18 I CA -0.600 60.528 61.300 -0.287 0.000 1.083 18 I CB 1.671 39.578 38.000 -0.155 0.000 1.245 18 I HN 0.531 nan 8.210 nan 0.000 0.434 19 N N 5.938 124.139 118.700 -0.832 0.000 2.487 19 N HA 0.602 5.346 4.740 0.007 0.000 0.292 19 N C -1.190 173.635 175.510 -1.141 0.000 1.108 19 N CA -0.234 52.226 53.050 -0.983 0.000 0.956 19 N CB 2.079 39.604 38.487 -1.604 0.000 1.176 19 N HN 0.226 nan 8.380 nan 0.000 0.484 20 F N 0.112 119.797 119.950 -0.442 0.000 2.540 20 F HA 0.370 4.906 4.527 0.015 0.000 0.317 20 F C 0.381 176.198 175.800 0.028 0.000 1.104 20 F CA -0.804 57.111 58.000 -0.142 0.000 0.913 20 F CB 2.019 40.988 39.000 -0.053 0.000 1.170 20 F HN 0.359 nan 8.300 nan 0.000 0.450 21 E N 2.232 122.669 120.200 0.395 0.000 2.290 21 E HA 0.325 4.679 4.350 0.007 0.000 0.274 21 E C -1.755 174.997 176.600 0.254 0.000 0.889 21 E CA -0.668 55.937 56.400 0.341 0.000 0.760 21 E CB 1.879 31.845 29.700 0.443 0.000 1.206 21 E HN 0.709 nan 8.360 nan 0.000 0.419 22 Q N 4.815 124.721 119.800 0.176 0.000 2.337 22 Q HA 0.233 4.577 4.340 0.007 0.000 0.264 22 Q C 0.147 176.205 176.000 0.096 0.000 1.007 22 Q CA -0.647 55.234 55.803 0.130 0.000 0.727 22 Q CB 0.984 29.790 28.738 0.114 0.000 1.256 22 Q HN 0.479 nan 8.270 nan 0.000 0.467 23 K N 1.547 121.996 120.400 0.083 0.000 2.152 23 K HA -0.113 4.211 4.320 0.007 0.000 0.206 23 K C 0.049 176.678 176.600 0.049 0.000 1.048 23 K CA 1.421 57.744 56.287 0.060 0.000 0.933 23 K CB 0.268 32.797 32.500 0.047 0.000 0.721 23 K HN 0.741 nan 8.250 nan 0.000 0.447 24 E N -1.703 118.526 120.200 0.048 0.000 2.392 24 E HA 0.163 4.517 4.350 0.007 0.000 0.279 24 E C 0.051 176.675 176.600 0.039 0.000 0.964 24 E CA -0.273 56.150 56.400 0.038 0.000 0.777 24 E CB 1.296 31.014 29.700 0.030 0.000 1.249 24 E HN -0.114 nan 8.360 nan 0.000 0.449 25 S N 1.433 117.151 115.700 0.031 0.000 2.481 25 S HA -0.146 4.328 4.470 0.007 0.000 0.231 25 S C 0.959 175.574 174.600 0.026 0.000 0.996 25 S CA 1.138 59.355 58.200 0.028 0.000 0.942 25 S CB -0.563 62.648 63.200 0.018 0.000 0.768 25 S HN 0.613 nan 8.310 nan 0.000 0.520 26 N N 1.641 120.355 118.700 0.024 0.000 2.313 26 N HA 0.251 4.995 4.740 0.007 0.000 0.207 26 N C 0.420 175.950 175.510 0.033 0.000 1.141 26 N CA 0.327 53.391 53.050 0.023 0.000 0.830 26 N CB -0.199 38.298 38.487 0.015 0.000 1.008 26 N HN 0.459 nan 8.380 nan 0.000 0.481 27 G N 0.422 109.248 108.800 0.043 0.000 2.568 27 G HA2 0.574 4.538 3.960 0.007 0.000 0.313 27 G HA3 0.574 4.538 3.960 0.007 0.000 0.313 27 G C -2.939 172.001 174.900 0.067 0.000 1.227 27 G CA -1.569 43.561 45.100 0.050 0.000 0.979 27 G HN 0.003 nan 8.290 nan 0.000 0.486 28 P HA 0.233 nan 4.420 nan 0.000 0.270 28 P C -0.478 176.889 177.300 0.112 0.000 1.223 28 P CA -0.196 62.956 63.100 0.087 0.000 0.785 28 P CB 1.335 33.080 31.700 0.076 0.000 0.923 29 V N 2.906 122.905 119.914 0.142 0.000 2.394 29 V HA 0.243 4.367 4.120 0.007 0.000 0.282 29 V C 0.691 176.913 176.094 0.213 0.000 1.031 29 V CA -0.522 61.895 62.300 0.195 0.000 0.881 29 V CB 0.865 32.830 31.823 0.236 0.000 0.982 29 V HN 0.436 nan 8.190 nan 0.000 0.451 30 K N 3.538 124.087 120.400 0.248 0.000 2.172 30 K HA 0.693 5.017 4.320 0.007 0.000 0.276 30 K C -1.058 175.769 176.600 0.378 0.000 1.013 30 K CA -0.487 55.968 56.287 0.280 0.000 0.913 30 K CB 1.831 34.472 32.500 0.236 0.000 1.055 30 K HN 0.453 nan 8.250 nan 0.000 0.461 31 V N 3.670 123.758 119.914 0.291 0.000 2.525 31 V HA 0.510 4.634 4.120 0.007 0.000 0.299 31 V C -1.240 174.956 176.094 0.169 0.000 1.034 31 V CA -0.833 61.470 62.300 0.006 0.000 0.863 31 V CB 0.585 32.367 31.823 -0.068 0.000 0.999 31 V HN 0.951 nan 8.190 nan 0.000 0.423 32 W N 3.538 124.721 121.300 -0.194 0.000 3.213 32 W HA 0.952 5.617 4.660 0.008 0.000 0.318 32 W C -0.144 176.298 176.519 -0.129 0.000 1.248 32 W CA -0.148 57.119 57.345 -0.130 0.000 1.187 32 W CB 1.396 30.808 29.460 -0.081 0.000 1.403 32 W HN 0.999 nan 8.180 nan 0.000 0.556 33 G N 0.413 109.210 108.800 -0.005 0.000 2.367 33 G HA2 0.444 4.408 3.960 0.007 0.000 0.272 33 G HA3 0.444 4.408 3.960 0.007 0.000 0.272 33 G C -1.675 173.202 174.900 -0.037 0.000 1.271 33 G CA -0.238 44.816 45.100 -0.076 0.000 0.893 33 G HN 1.152 nan 8.290 nan 0.000 0.485 34 S N -1.039 114.627 115.700 -0.057 0.000 2.541 34 S HA 0.809 5.283 4.470 0.007 0.000 0.280 34 S C -1.116 173.444 174.600 -0.065 0.000 1.112 34 S CA -0.696 57.473 58.200 -0.052 0.000 0.925 34 S CB 1.151 64.335 63.200 -0.026 0.000 1.067 34 S HN 0.790 nan 8.310 nan 0.000 0.479 35 I N 4.080 124.603 120.570 -0.078 0.000 2.499 35 I HA 0.460 4.634 4.170 0.007 0.000 0.288 35 I C -0.435 175.637 176.117 -0.075 0.000 1.048 35 I CA -0.795 60.458 61.300 -0.078 0.000 1.062 35 I CB 2.176 40.114 38.000 -0.104 0.000 1.238 35 I HN 0.648 nan 8.210 nan 0.000 0.426 36 K N 3.516 123.879 120.400 -0.062 0.000 2.221 36 K HA 0.839 5.163 4.320 0.007 0.000 0.243 36 K C 0.562 177.124 176.600 -0.063 0.000 0.968 36 K CA -0.354 55.901 56.287 -0.054 0.000 0.846 36 K CB 2.030 34.508 32.500 -0.037 0.000 1.141 36 K HN 0.784 nan 8.250 nan 0.000 0.434 37 G N 0.830 109.597 108.800 -0.056 0.000 2.157 37 G HA2 -0.202 3.762 3.960 0.007 0.000 0.239 37 G HA3 -0.202 3.762 3.960 0.007 0.000 0.239 37 G C -0.248 174.606 174.900 -0.076 0.000 0.982 37 G CA -0.025 45.043 45.100 -0.054 0.000 0.650 37 G HN 0.414 nan 8.290 nan 0.000 0.527 38 L N 2.060 123.215 121.223 -0.114 0.000 2.350 38 L HA 0.523 4.867 4.340 0.007 0.000 0.275 38 L C 1.571 178.426 176.870 -0.025 0.000 1.099 38 L CA -0.239 54.487 54.840 -0.190 0.000 0.808 38 L CB 1.147 42.985 42.059 -0.368 0.000 1.149 38 L HN 0.374 nan 8.230 nan 0.000 0.442 39 T N -0.994 113.610 114.554 0.082 0.000 2.900 39 T HA 0.048 4.402 4.350 0.007 0.000 0.307 39 T C 0.110 174.946 174.700 0.226 0.000 1.065 39 T CA -0.723 61.471 62.100 0.157 0.000 1.105 39 T CB 0.863 69.828 68.868 0.163 0.000 0.979 39 T HN 0.654 nan 8.240 nan 0.000 0.544 40 E N 0.839 121.107 120.200 0.113 0.000 2.465 40 E HA 0.408 4.762 4.350 0.007 0.000 0.260 40 E C 0.758 177.391 176.600 0.055 0.000 0.980 40 E CA 0.685 57.132 56.400 0.080 0.000 0.927 40 E CB -0.548 29.176 29.700 0.039 0.000 0.934 40 E HN 1.128 nan 8.360 nan 0.000 0.459 41 G N 2.373 111.196 108.800 0.038 0.000 2.352 41 G HA2 -0.119 3.845 3.960 0.007 0.000 0.324 41 G HA3 -0.119 3.845 3.960 0.007 0.000 0.324 41 G C -1.446 173.404 174.900 -0.084 0.000 1.249 41 G CA -0.618 44.460 45.100 -0.037 0.000 1.053 41 G HN 0.478 nan 8.290 nan 0.000 0.492 42 L N 1.698 122.821 121.223 -0.167 0.000 2.350 42 L HA 0.623 4.967 4.340 0.007 0.000 0.275 42 L C 0.344 176.978 176.870 -0.393 0.000 1.099 42 L CA -0.201 54.549 54.840 -0.150 0.000 0.808 42 L CB 1.164 43.179 42.059 -0.073 0.000 1.149 42 L HN 0.596 nan 8.230 nan 0.000 0.442 43 H N 1.535 120.621 119.070 0.026 0.000 2.689 43 H HA 0.363 4.922 4.556 0.007 0.000 0.346 43 H C 0.028 175.402 175.328 0.077 0.000 1.037 43 H CA -0.725 55.358 56.048 0.058 0.000 1.234 43 H CB 1.798 31.586 29.762 0.043 0.000 1.572 43 H HN 0.746 nan 8.280 nan 0.000 0.524 44 G N 1.582 110.491 108.800 0.182 0.000 2.491 44 G HA2 0.217 4.181 3.960 0.007 0.000 0.238 44 G HA3 0.217 4.181 3.960 0.007 0.000 0.238 44 G C -0.997 173.920 174.900 0.028 0.000 1.277 44 G CA 0.069 45.193 45.100 0.040 0.000 0.851 44 G HN 0.411 nan 8.290 nan 0.000 0.573 45 F N 2.031 121.702 119.950 -0.465 0.000 2.745 45 F HA 0.465 4.998 4.527 0.010 0.000 0.343 45 F C -0.517 175.165 175.800 -0.198 0.000 1.196 45 F CA -0.872 56.995 58.000 -0.222 0.000 1.021 45 F CB 1.025 39.999 39.000 -0.044 0.000 1.297 45 F HN 0.627 nan 8.300 nan 0.000 0.486 46 H N 2.964 121.984 119.070 -0.082 0.000 2.895 46 H HA 0.656 5.216 4.556 0.006 0.000 0.373 46 H C -1.241 174.022 175.328 -0.108 0.000 1.174 46 H CA -1.473 54.489 56.048 -0.143 0.000 1.144 46 H CB 2.290 31.901 29.762 -0.252 0.000 1.793 46 H HN 0.214 nan 8.280 nan 0.000 0.551 47 V N 3.093 123.024 119.914 0.028 0.000 2.406 47 V HA 0.103 4.227 4.120 0.007 0.000 0.272 47 V C 0.199 176.330 176.094 0.061 0.000 1.043 47 V CA -0.337 61.987 62.300 0.041 0.000 0.915 47 V CB 0.302 32.135 31.823 0.016 0.000 0.988 47 V HN 0.722 nan 8.190 nan 0.000 0.466 48 H N 2.669 121.742 119.070 0.004 0.000 2.544 48 H HA 0.258 4.817 4.556 0.005 0.000 0.342 48 H C 0.813 176.077 175.328 -0.107 0.000 1.185 48 H CA -0.452 55.606 56.048 0.016 0.000 1.264 48 H CB 2.349 32.145 29.762 0.057 0.000 1.607 48 H HN 0.748 nan 8.280 nan 0.000 0.550 49 E N 1.688 121.810 120.200 -0.130 0.000 2.047 49 E HA -0.086 4.268 4.350 0.007 0.000 0.191 49 E C -0.415 175.913 176.600 -0.454 0.000 0.987 49 E CA 0.941 57.106 56.400 -0.391 0.000 0.799 49 E CB 0.274 29.496 29.700 -0.797 0.000 0.752 49 E HN 0.225 nan 8.360 nan 0.000 0.449 50 F N -0.443 119.521 119.950 0.023 0.000 2.422 50 F HA 0.415 4.940 4.527 -0.003 0.000 0.333 50 F C 1.014 176.794 175.800 -0.033 0.000 1.095 50 F CA -0.874 57.117 58.000 -0.015 0.000 1.038 50 F CB 1.638 40.641 39.000 0.006 0.000 1.156 50 F HN -0.122 nan 8.300 nan 0.000 0.483 51 G N 1.237 110.114 108.800 0.128 0.000 3.581 51 G HA2 0.101 4.065 3.960 0.007 0.000 0.255 51 G HA3 0.101 4.065 3.960 0.007 0.000 0.255 51 G C -0.756 174.174 174.900 0.050 0.000 1.121 51 G CA -0.108 45.018 45.100 0.044 0.000 1.739 51 G HN 0.490 nan 8.290 nan 0.000 0.646 52 D N 0.341 120.793 120.400 0.087 0.000 2.425 52 D HA 0.217 4.862 4.640 0.007 0.000 0.240 52 D C -0.029 176.290 176.300 0.032 0.000 1.080 52 D CA -0.637 53.389 54.000 0.045 0.000 0.836 52 D CB 0.979 41.796 40.800 0.029 0.000 1.125 52 D HN -0.011 nan 8.370 nan 0.000 0.525 53 N N 2.255 120.959 118.700 0.007 0.000 2.338 53 N HA 0.056 4.801 4.740 0.007 0.000 0.251 53 N C 1.056 176.562 175.510 -0.008 0.000 1.199 53 N CA -0.113 52.936 53.050 -0.002 0.000 0.879 53 N CB 0.852 39.333 38.487 -0.010 0.000 1.159 53 N HN 0.338 nan 8.380 nan 0.000 0.514 54 T N 0.362 114.910 114.554 -0.009 0.000 2.624 54 T HA -0.175 4.179 4.350 0.007 0.000 0.268 54 T C 1.357 176.050 174.700 -0.012 0.000 1.041 54 T CA 1.850 63.941 62.100 -0.014 0.000 1.159 54 T CB 0.048 68.903 68.868 -0.021 0.000 0.863 54 T HN 0.384 nan 8.240 nan 0.000 0.434 55 A N 0.306 123.121 122.820 -0.008 0.000 2.630 55 A HA 0.653 4.977 4.320 0.007 0.000 0.290 55 A C 0.965 178.545 177.584 -0.006 0.000 1.267 55 A CA 0.393 52.426 52.037 -0.007 0.000 0.950 55 A CB -0.436 18.562 19.000 -0.005 0.000 1.144 55 A HN 0.845 nan 8.150 nan 0.000 0.527 56 G N -1.730 107.064 108.800 -0.010 0.000 2.610 56 G HA2 -0.170 3.794 3.960 0.007 0.000 0.304 56 G HA3 -0.170 3.794 3.960 0.007 0.000 0.304 56 G C 0.685 175.573 174.900 -0.020 0.000 1.309 56 G CA -0.408 44.683 45.100 -0.016 0.000 0.906 56 G HN 0.596 nan 8.290 nan 0.000 0.521 57 c N -0.512 118.066 118.600 -0.038 0.000 2.419 57 c HA 0.079 4.653 4.570 0.007 0.000 0.283 57 c C 3.132 177.191 174.090 -0.052 0.000 1.373 57 c CA 2.071 58.361 56.329 -0.066 0.000 1.781 57 c CB -1.378 41.066 42.510 -0.111 0.000 1.886 57 c HN 1.050 nan 8.230 nan 0.000 0.520 58 T N 0.514 115.058 114.554 -0.017 0.000 2.833 58 T HA -0.139 4.215 4.350 0.007 0.000 0.269 58 T C 1.816 176.546 174.700 0.049 0.000 1.054 58 T CA 2.014 64.124 62.100 0.017 0.000 1.135 58 T CB -0.258 68.624 68.868 0.023 0.000 0.869 58 T HN 0.588 nan 8.240 nan 0.000 0.466 59 S N 0.768 116.492 115.700 0.040 0.000 2.469 59 S HA 0.095 4.570 4.470 0.007 0.000 0.238 59 S C 2.252 176.946 174.600 0.158 0.000 0.998 59 S CA 0.744 58.984 58.200 0.067 0.000 0.957 59 S CB -0.396 62.820 63.200 0.027 0.000 0.764 59 S HN 0.686 nan 8.310 nan 0.000 0.514 60 A N 1.010 123.913 122.820 0.139 0.000 2.168 60 A HA 0.444 4.769 4.320 0.007 0.000 0.215 60 A C 1.453 179.211 177.584 0.290 0.000 1.152 60 A CA 0.925 53.081 52.037 0.198 0.000 0.716 60 A CB -1.020 18.010 19.000 0.049 0.000 0.794 60 A HN 0.775 nan 8.150 nan 0.000 0.465 61 G N -0.689 108.293 108.800 0.303 0.000 2.598 61 G HA2 -0.186 3.778 3.960 0.007 0.000 0.244 61 G HA3 -0.186 3.778 3.960 0.007 0.000 0.244 61 G C -2.428 172.622 174.900 0.250 0.000 1.302 61 G CA -0.160 45.106 45.100 0.277 0.000 0.903 61 G HN 0.521 nan 8.290 nan 0.000 0.575 62 P HA 0.276 nan 4.420 nan 0.000 0.279 62 P C -0.116 177.104 177.300 -0.133 0.000 1.282 62 P CA -0.398 62.682 63.100 -0.033 0.000 0.788 62 P CB 0.255 31.874 31.700 -0.135 0.000 1.139 63 H N -0.945 117.842 119.070 -0.472 0.000 2.897 63 H HA 0.003 4.563 4.556 0.005 0.000 0.347 63 H C 0.111 175.226 175.328 -0.354 0.000 1.068 63 H CA -0.633 55.078 56.048 -0.561 0.000 1.426 63 H CB -0.089 29.369 29.762 -0.507 0.000 1.410 63 H HN 0.292 nan 8.280 nan 0.000 0.597 64 F N 3.564 123.369 119.950 -0.241 0.000 2.557 64 F HA -0.036 4.494 4.527 0.004 0.000 0.384 64 F C 0.225 175.904 175.800 -0.202 0.000 1.057 64 F CA -0.376 57.494 58.000 -0.216 0.000 1.169 64 F CB -0.100 38.808 39.000 -0.154 0.000 1.070 64 F HN 0.488 nan 8.300 nan 0.000 0.554 65 N N 8.094 126.494 118.700 -0.500 0.000 2.687 65 N HA 0.297 5.041 4.740 0.007 0.000 0.275 65 N C -2.054 173.188 175.510 -0.447 0.000 1.789 65 N CA -1.540 51.226 53.050 -0.474 0.000 0.806 65 N CB 0.543 38.778 38.487 -0.420 0.000 1.256 65 N HN 0.268 nan 8.380 nan 0.000 0.500 66 P HA -0.072 nan 4.420 nan 0.000 0.222 66 P C 0.827 178.012 177.300 -0.192 0.000 1.147 66 P CA 0.794 63.668 63.100 -0.377 0.000 0.790 66 P CB 0.639 32.088 31.700 -0.418 0.000 0.780 67 L N -0.968 120.127 121.223 -0.215 0.000 2.628 67 L HA 0.163 4.507 4.340 0.007 0.000 0.229 67 L C 0.455 177.282 176.870 -0.071 0.000 1.137 67 L CA -0.026 54.750 54.840 -0.106 0.000 0.909 67 L CB -0.452 41.539 42.059 -0.112 0.000 1.137 67 L HN -0.160 nan 8.230 nan 0.000 0.470 68 S N 0.430 116.085 115.700 -0.076 0.000 3.682 68 S HA -0.146 4.328 4.470 0.007 0.000 0.354 68 S C 0.524 175.122 174.600 -0.003 0.000 1.034 68 S CA 0.575 58.754 58.200 -0.036 0.000 1.084 68 S CB -1.174 62.009 63.200 -0.027 0.000 0.903 68 S HN 0.377 nan 8.310 nan 0.000 0.470 69 R N 0.903 121.418 120.500 0.024 0.000 2.606 69 R HA 0.515 4.859 4.340 0.007 0.000 0.249 69 R C 0.647 176.981 176.300 0.057 0.000 1.127 69 R CA -0.635 55.476 56.100 0.018 0.000 1.133 69 R CB 0.533 30.814 30.300 -0.031 0.000 1.243 69 R HN 0.293 nan 8.270 nan 0.000 0.558 70 K N 0.482 120.849 120.400 -0.056 0.000 2.098 70 K HA 0.127 4.451 4.320 0.007 0.000 0.257 70 K C -0.098 176.221 176.600 -0.469 0.000 0.999 70 K CA -0.555 55.660 56.287 -0.120 0.000 0.924 70 K CB 0.475 32.932 32.500 -0.071 0.000 1.028 70 K HN 0.428 nan 8.250 nan 0.000 0.466 71 H N -0.439 118.231 119.070 -0.666 0.000 2.897 71 H HA 0.221 4.781 4.556 0.006 0.000 0.347 71 H C 0.025 175.151 175.328 -0.336 0.000 1.068 71 H CA 1.232 56.843 56.048 -0.728 0.000 1.426 71 H CB 0.493 30.069 29.762 -0.309 0.000 1.410 71 H HN 0.678 nan 8.280 nan 0.000 0.597 72 G N 1.828 110.067 108.800 -0.935 0.000 2.749 72 G HA2 0.493 4.457 3.960 0.007 0.000 0.300 72 G HA3 0.493 4.457 3.960 0.007 0.000 0.300 72 G C -0.390 174.203 174.900 -0.512 0.000 1.352 72 G CA -0.512 44.258 45.100 -0.550 0.000 0.789 72 G HN 0.885 nan 8.290 nan 0.000 0.509 73 G N -0.764 107.901 108.800 -0.225 0.000 2.528 73 G HA2 0.539 4.503 3.960 0.007 0.000 0.289 73 G HA3 0.539 4.503 3.960 0.007 0.000 0.289 73 G C -0.934 173.919 174.900 -0.079 0.000 1.192 73 G CA -0.843 44.193 45.100 -0.107 0.000 0.921 73 G HN 0.340 nan 8.290 nan 0.000 0.512 74 P HA -0.072 nan 4.420 nan 0.000 0.218 74 P C 1.089 178.388 177.300 -0.002 0.000 1.148 74 P CA 1.250 64.353 63.100 0.006 0.000 0.822 74 P CB 0.275 32.005 31.700 0.051 0.000 0.784 75 K N -0.819 119.577 120.400 -0.006 0.000 2.444 75 K HA 0.058 4.382 4.320 0.007 0.000 0.193 75 K C 0.225 176.812 176.600 -0.022 0.000 1.024 75 K CA 0.069 56.352 56.287 -0.007 0.000 1.077 75 K CB -0.061 32.438 32.500 -0.001 0.000 0.833 75 K HN 0.205 nan 8.250 nan 0.000 0.517 76 D N 1.483 121.857 120.400 -0.043 0.000 2.302 76 D HA -0.022 4.622 4.640 0.007 0.000 0.248 76 D C 0.804 177.071 176.300 -0.056 0.000 1.094 76 D CA 0.071 54.037 54.000 -0.056 0.000 0.897 76 D CB 1.583 42.332 40.800 -0.086 0.000 1.200 76 D HN 0.077 nan 8.370 nan 0.000 0.429 77 E N 1.072 121.244 120.200 -0.046 0.000 2.051 77 E HA -0.208 4.146 4.350 0.007 0.000 0.192 77 E C 0.044 176.607 176.600 -0.063 0.000 0.991 77 E CA 0.785 57.159 56.400 -0.043 0.000 0.799 77 E CB 0.268 29.950 29.700 -0.031 0.000 0.748 77 E HN 0.255 nan 8.360 nan 0.000 0.449 78 E N 0.991 121.145 120.200 -0.076 0.000 1.932 78 E HA 0.063 4.417 4.350 0.007 0.000 0.275 78 E C -0.981 175.524 176.600 -0.157 0.000 1.159 78 E CA -0.077 56.264 56.400 -0.099 0.000 0.905 78 E CB 0.023 29.671 29.700 -0.087 0.000 1.059 78 E HN 0.212 nan 8.360 nan 0.000 0.400 79 R N 1.971 122.367 120.500 -0.174 0.000 2.734 79 R HA 0.441 4.785 4.340 0.007 0.000 0.271 79 R C -0.823 175.361 176.300 -0.193 0.000 1.021 79 R CA -0.952 54.994 56.100 -0.257 0.000 0.893 79 R CB 0.660 30.843 30.300 -0.196 0.000 1.244 79 R HN 0.356 nan 8.270 nan 0.000 0.464 80 H N -0.060 118.930 119.070 -0.134 0.000 2.690 80 H HA 0.070 4.631 4.556 0.008 0.000 0.365 80 H C 1.144 176.362 175.328 -0.184 0.000 1.142 80 H CA -0.558 55.402 56.048 -0.146 0.000 1.417 80 H CB 1.484 31.214 29.762 -0.054 0.000 1.446 80 H HN 0.281 nan 8.280 nan 0.000 0.599 81 V N 2.489 122.303 119.914 -0.167 0.000 2.380 81 V HA -0.238 3.887 4.120 0.007 0.000 0.251 81 V C 2.309 178.396 176.094 -0.011 0.000 1.063 81 V CA 2.355 64.533 62.300 -0.203 0.000 1.055 81 V CB -0.742 30.789 31.823 -0.487 0.000 0.657 81 V HN 1.081 nan 8.190 nan 0.000 0.455 82 G N -0.721 108.104 108.800 0.041 0.000 2.776 82 G HA2 -0.086 3.878 3.960 0.007 0.000 0.209 82 G HA3 -0.086 3.878 3.960 0.007 0.000 0.209 82 G C 0.190 175.107 174.900 0.027 0.000 1.145 82 G CA -0.016 45.128 45.100 0.074 0.000 0.791 82 G HN 0.460 nan 8.290 nan 0.000 0.530 83 D N 0.713 121.135 120.400 0.037 0.000 2.402 83 D HA 0.228 4.872 4.640 0.007 0.000 0.235 83 D C 1.027 177.383 176.300 0.094 0.000 1.226 83 D CA -0.028 54.002 54.000 0.049 0.000 0.918 83 D CB 1.182 41.925 40.800 -0.095 0.000 1.043 83 D HN 0.110 nan 8.370 nan 0.000 0.506 84 L N 1.302 122.632 121.223 0.178 0.000 2.769 84 L HA 0.254 4.599 4.340 0.007 0.000 0.240 84 L C 1.506 178.527 176.870 0.252 0.000 1.163 84 L CA -0.230 54.730 54.840 0.200 0.000 0.962 84 L CB -0.147 42.028 42.059 0.193 0.000 1.258 84 L HN 0.552 nan 8.230 nan 0.000 0.513 85 G N 0.966 109.904 108.800 0.230 0.000 2.509 85 G HA2 -0.244 3.720 3.960 0.007 0.000 0.256 85 G HA3 -0.244 3.720 3.960 0.007 0.000 0.256 85 G C -0.280 174.734 174.900 0.190 0.000 1.152 85 G CA -0.430 44.782 45.100 0.187 0.000 0.951 85 G HN 0.277 nan 8.290 nan 0.000 0.559 86 N N 0.023 118.804 118.700 0.136 0.000 2.229 86 N HA 0.591 5.335 4.740 0.007 0.000 0.298 86 N C -0.208 175.310 175.510 0.013 0.000 1.114 86 N CA 0.248 53.354 53.050 0.093 0.000 0.776 86 N CB 2.459 40.981 38.487 0.058 0.000 1.501 86 N HN 1.253 nan 8.380 nan 0.000 0.474 87 V N -1.097 118.784 119.914 -0.056 0.000 2.612 87 V HA 0.685 4.809 4.120 0.007 0.000 0.301 87 V C 0.162 176.247 176.094 -0.014 0.000 1.046 87 V CA -0.332 61.876 62.300 -0.153 0.000 0.946 87 V CB 1.445 33.041 31.823 -0.379 0.000 1.003 87 V HN 0.542 nan 8.190 nan 0.000 0.459 88 T N 3.853 118.395 114.554 -0.020 0.000 2.771 88 T HA 0.771 5.125 4.350 0.007 0.000 0.281 88 T C 0.056 174.775 174.700 0.032 0.000 0.982 88 T CA 0.074 62.188 62.100 0.024 0.000 0.978 88 T CB 1.337 70.206 68.868 0.002 0.000 0.930 88 T HN 1.327 nan 8.240 nan 0.000 0.447 89 A N 3.320 126.193 122.820 0.089 0.000 2.324 89 A HA 0.715 5.039 4.320 0.007 0.000 0.330 89 A C 0.065 177.676 177.584 0.044 0.000 1.165 89 A CA -0.867 51.205 52.037 0.059 0.000 0.813 89 A CB 0.641 19.692 19.000 0.085 0.000 1.197 89 A HN 0.848 nan 8.150 nan 0.000 0.484 90 D N 1.149 121.562 120.400 0.021 0.000 2.529 90 D HA 0.220 4.864 4.640 0.007 0.000 0.273 90 D C 0.497 176.807 176.300 0.017 0.000 1.197 90 D CA -0.549 53.460 54.000 0.016 0.000 1.070 90 D CB 0.474 41.277 40.800 0.006 0.000 1.134 90 D HN 0.211 nan 8.370 nan 0.000 0.590 91 K N -0.686 119.721 120.400 0.013 0.000 2.281 91 K HA -0.132 4.192 4.320 0.007 0.000 0.203 91 K C 0.944 177.548 176.600 0.008 0.000 1.046 91 K CA 0.831 57.126 56.287 0.012 0.000 0.938 91 K CB -0.325 32.180 32.500 0.008 0.000 0.737 91 K HN 0.468 nan 8.250 nan 0.000 0.458 92 D N 0.093 120.496 120.400 0.004 0.000 2.378 92 D HA 0.003 4.647 4.640 0.007 0.000 0.227 92 D C 0.460 176.758 176.300 -0.004 0.000 1.012 92 D CA 0.741 54.741 54.000 -0.001 0.000 0.905 92 D CB 0.079 40.877 40.800 -0.003 0.000 0.895 92 D HN 0.182 nan 8.370 nan 0.000 0.532 93 A N -1.450 121.369 122.820 -0.001 0.000 3.021 93 A HA -0.201 4.123 4.320 0.007 0.000 0.257 93 A C 0.353 177.921 177.584 -0.027 0.000 1.277 93 A CA 0.981 53.012 52.037 -0.009 0.000 1.012 93 A CB -1.918 17.074 19.000 -0.012 0.000 1.147 93 A HN 0.156 nan 8.150 nan 0.000 0.861 94 V N -0.216 119.685 119.914 -0.022 0.000 2.435 94 V HA 0.725 4.849 4.120 0.007 0.000 0.290 94 V C 0.558 176.631 176.094 -0.035 0.000 1.030 94 V CA -0.140 62.140 62.300 -0.034 0.000 0.881 94 V CB 1.663 33.471 31.823 -0.025 0.000 0.983 94 V HN 1.402 nan 8.190 nan 0.000 0.445 95 A N 3.257 126.042 122.820 -0.059 0.000 2.271 95 A HA 0.612 4.936 4.320 0.007 0.000 0.317 95 A C -0.461 177.075 177.584 -0.080 0.000 1.245 95 A CA -0.621 51.374 52.037 -0.070 0.000 0.857 95 A CB 0.271 19.212 19.000 -0.099 0.000 1.175 95 A HN 0.765 nan 8.150 nan 0.000 0.512 96 D N 1.977 122.341 120.400 -0.059 0.000 2.317 96 D HA 0.356 5.000 4.640 0.007 0.000 0.252 96 D C -0.323 175.933 176.300 -0.074 0.000 1.174 96 D CA 0.372 54.344 54.000 -0.047 0.000 0.866 96 D CB 1.570 42.357 40.800 -0.022 0.000 1.127 96 D HN 0.164 nan 8.370 nan 0.000 0.467 97 V N 1.948 121.814 119.914 -0.079 0.000 2.398 97 V HA 0.469 4.593 4.120 0.007 0.000 0.286 97 V C 0.215 176.308 176.094 -0.002 0.000 1.026 97 V CA -0.387 61.840 62.300 -0.121 0.000 0.868 97 V CB 1.638 33.320 31.823 -0.236 0.000 0.982 97 V HN 0.533 nan 8.190 nan 0.000 0.443 98 S N 6.219 121.921 115.700 0.004 0.000 2.446 98 S HA 0.647 5.121 4.470 0.007 0.000 0.230 98 S C -1.200 173.433 174.600 0.055 0.000 1.051 98 S CA -0.383 57.854 58.200 0.062 0.000 1.113 98 S CB 0.186 63.408 63.200 0.037 0.000 1.184 98 S HN 0.564 nan 8.310 nan 0.000 0.435 99 I N 3.049 123.676 120.570 0.094 0.000 2.619 99 I HA 0.473 4.647 4.170 0.007 0.000 0.292 99 I C -0.502 175.686 176.117 0.120 0.000 1.100 99 I CA -0.600 60.762 61.300 0.103 0.000 1.043 99 I CB 2.345 40.431 38.000 0.144 0.000 1.239 99 I HN 0.545 nan 8.210 nan 0.000 0.420 100 E N 4.361 124.621 120.200 0.100 0.000 2.176 100 E HA 0.417 4.771 4.350 0.007 0.000 0.267 100 E C -1.745 174.916 176.600 0.101 0.000 0.893 100 E CA -0.521 55.941 56.400 0.103 0.000 0.761 100 E CB 1.910 31.654 29.700 0.073 0.000 1.133 100 E HN 0.531 nan 8.360 nan 0.000 0.409 101 D N 1.654 122.126 120.400 0.120 0.000 2.780 101 D HA 0.291 4.935 4.640 0.007 0.000 0.242 101 D C -0.448 175.914 176.300 0.104 0.000 1.135 101 D CA -0.446 53.620 54.000 0.110 0.000 0.859 101 D CB 1.861 42.740 40.800 0.131 0.000 1.530 101 D HN 0.240 nan 8.370 nan 0.000 0.493 102 S N 1.225 116.974 115.700 0.082 0.000 2.556 102 S HA 0.085 4.559 4.470 0.007 0.000 0.216 102 S C 1.270 175.922 174.600 0.087 0.000 0.970 102 S CA -0.199 58.048 58.200 0.078 0.000 0.912 102 S CB 0.504 63.739 63.200 0.058 0.000 0.790 102 S HN 0.404 nan 8.310 nan 0.000 0.504 103 V N 1.871 121.837 119.914 0.086 0.000 2.690 103 V HA 0.257 4.382 4.120 0.007 0.000 0.240 103 V C 0.999 177.163 176.094 0.117 0.000 1.078 103 V CA 0.152 62.502 62.300 0.084 0.000 1.102 103 V CB -0.288 31.548 31.823 0.022 0.000 0.800 103 V HN 0.531 nan 8.190 nan 0.000 0.479 104 I N -0.687 119.954 120.570 0.119 0.000 2.993 104 I HA 0.432 4.606 4.170 0.007 0.000 0.286 104 I C 0.169 176.380 176.117 0.156 0.000 1.215 104 I CA 0.646 62.037 61.300 0.152 0.000 1.393 104 I CB 0.628 38.718 38.000 0.150 0.000 1.371 104 I HN 0.169 nan 8.210 nan 0.000 0.602 105 S N 2.841 118.629 115.700 0.147 0.000 2.638 105 S HA 0.572 5.046 4.470 0.007 0.000 0.274 105 S C -0.161 174.467 174.600 0.047 0.000 1.157 105 S CA -0.929 57.336 58.200 0.107 0.000 0.826 105 S CB 1.586 64.854 63.200 0.113 0.000 1.139 105 S HN 0.702 nan 8.310 nan 0.000 0.474 106 L N 2.257 123.497 121.223 0.029 0.000 2.769 106 L HA 0.399 4.743 4.340 0.007 0.000 0.240 106 L C 0.081 176.948 176.870 -0.006 0.000 1.163 106 L CA -0.141 54.690 54.840 -0.016 0.000 0.962 106 L CB -0.021 42.033 42.059 -0.007 0.000 1.258 106 L HN 0.667 nan 8.230 nan 0.000 0.513 107 S N -1.825 113.883 115.700 0.014 0.000 2.611 107 S HA 0.828 5.302 4.470 0.007 0.000 0.268 107 S C -0.139 174.472 174.600 0.017 0.000 1.156 107 S CA -0.277 57.928 58.200 0.009 0.000 0.817 107 S CB 1.995 65.199 63.200 0.006 0.000 1.122 107 S HN 0.323 nan 8.310 nan 0.000 0.466 108 G N 1.375 110.180 108.800 0.008 0.000 2.725 108 G HA2 -0.089 3.875 3.960 0.007 0.000 0.220 108 G HA3 -0.089 3.875 3.960 0.007 0.000 0.220 108 G C 0.003 174.921 174.900 0.031 0.000 1.357 108 G CA 0.439 45.536 45.100 -0.005 0.000 0.866 108 G HN 1.438 nan 8.290 nan 0.000 0.548 109 D N -1.014 119.390 120.400 0.006 0.000 2.349 109 D HA -0.011 4.633 4.640 0.007 0.000 0.224 109 D C 1.252 177.764 176.300 0.354 0.000 1.029 109 D CA 1.209 55.283 54.000 0.124 0.000 0.879 109 D CB -0.400 40.451 40.800 0.085 0.000 0.906 109 D HN 0.785 nan 8.370 nan 0.000 0.528 110 H N -0.584 118.573 119.070 0.145 0.000 2.517 110 H HA 0.186 4.745 4.556 0.005 0.000 0.282 110 H C 0.370 175.864 175.328 0.276 0.000 1.023 110 H CA -0.814 55.368 56.048 0.224 0.000 1.169 110 H CB 0.255 30.077 29.762 0.100 0.000 1.454 110 H HN 0.105 nan 8.280 nan 0.000 0.556 111 C N 2.269 121.724 119.300 0.259 0.000 2.653 111 C HA 0.043 4.507 4.460 0.007 0.000 0.421 111 C C 2.069 177.008 174.990 -0.086 0.000 1.334 111 C CA -0.205 58.856 59.018 0.071 0.000 1.885 111 C CB -1.119 26.626 27.740 0.007 0.000 2.645 111 C HN 0.716 nan 8.230 nan 0.000 0.601 112 I N 4.002 124.479 120.570 -0.155 0.000 3.941 112 I HA 0.349 4.523 4.170 0.007 0.000 0.321 112 I C 0.558 176.477 176.117 -0.330 0.000 1.284 112 I CA -0.066 61.044 61.300 -0.317 0.000 1.226 112 I CB -0.267 37.580 38.000 -0.255 0.000 1.045 112 I HN 0.481 nan 8.210 nan 0.000 0.420 113 I N 3.692 124.107 120.570 -0.258 0.000 2.752 113 I HA 0.103 4.277 4.170 0.007 0.000 0.289 113 I C 1.515 177.521 176.117 -0.185 0.000 1.197 113 I CA 1.574 62.745 61.300 -0.215 0.000 1.432 113 I CB 0.372 38.282 38.000 -0.149 0.000 1.359 113 I HN 0.570 nan 8.210 nan 0.000 0.571 114 G N 4.899 113.605 108.800 -0.157 0.000 2.176 114 G HA2 -0.233 3.731 3.960 0.007 0.000 0.253 114 G HA3 -0.233 3.731 3.960 0.007 0.000 0.253 114 G C 0.420 175.244 174.900 -0.127 0.000 0.979 114 G CA -0.243 44.787 45.100 -0.116 0.000 0.641 114 G HN 0.602 nan 8.290 nan 0.000 0.530 115 R N -0.536 119.849 120.500 -0.191 0.000 2.719 115 R HA 0.706 5.050 4.340 0.007 0.000 0.233 115 R C -0.543 175.686 176.300 -0.119 0.000 1.257 115 R CA -0.332 55.654 56.100 -0.189 0.000 1.109 115 R CB 0.653 30.733 30.300 -0.365 0.000 1.447 115 R HN 0.110 nan 8.270 nan 0.000 0.537 116 T N 1.610 116.125 114.554 -0.066 0.000 2.779 116 T HA 0.301 4.656 4.350 0.007 0.000 0.280 116 T C -0.896 173.796 174.700 -0.013 0.000 0.987 116 T CA -0.591 61.492 62.100 -0.029 0.000 0.966 116 T CB 1.102 69.967 68.868 -0.004 0.000 0.933 116 T HN 0.143 nan 8.240 nan 0.000 0.442 117 L N 5.198 126.402 121.223 -0.031 0.000 2.312 117 L HA 0.692 5.036 4.340 0.007 0.000 0.281 117 L C -0.922 175.915 176.870 -0.055 0.000 1.070 117 L CA -0.102 54.708 54.840 -0.050 0.000 0.805 117 L CB 0.877 42.921 42.059 -0.025 0.000 1.174 117 L HN 0.426 nan 8.230 nan 0.000 0.434 118 V N 5.466 125.343 119.914 -0.061 0.000 2.709 118 V HA 0.513 4.637 4.120 0.007 0.000 0.308 118 V C -0.720 175.347 176.094 -0.045 0.000 1.062 118 V CA -0.797 61.434 62.300 -0.115 0.000 0.901 118 V CB 1.987 33.644 31.823 -0.276 0.000 1.003 118 V HN 0.549 nan 8.190 nan 0.000 0.425 119 V N 4.572 124.467 119.914 -0.032 0.000 2.459 119 V HA 0.595 4.719 4.120 0.007 0.000 0.295 119 V C -0.454 175.601 176.094 -0.065 0.000 1.029 119 V CA -0.213 62.143 62.300 0.093 0.000 0.874 119 V CB 1.462 33.374 31.823 0.149 0.000 0.985 119 V HN 0.916 nan 8.190 nan 0.000 0.438 120 H N 3.489 122.637 119.070 0.129 0.000 2.559 120 H HA 0.322 4.881 4.556 0.006 0.000 0.343 120 H C 0.646 176.121 175.328 0.244 0.000 1.209 120 H CA -0.080 56.059 56.048 0.152 0.000 1.287 120 H CB 2.021 31.874 29.762 0.152 0.000 1.650 120 H HN 0.822 nan 8.280 nan 0.000 0.567 121 E N 1.083 121.481 120.200 0.329 0.000 2.051 121 E HA -0.100 4.254 4.350 0.007 0.000 0.192 121 E C -0.244 176.494 176.600 0.230 0.000 0.991 121 E CA 1.246 57.806 56.400 0.268 0.000 0.799 121 E CB 0.389 30.194 29.700 0.174 0.000 0.748 121 E HN 0.420 nan 8.360 nan 0.000 0.449 122 K N -0.856 119.631 120.400 0.145 0.000 2.331 122 K HA 0.545 4.869 4.320 0.007 0.000 0.238 122 K C -0.849 175.734 176.600 -0.028 0.000 1.058 122 K CA -0.619 55.669 56.287 0.001 0.000 0.871 122 K CB 1.567 34.084 32.500 0.029 0.000 1.292 122 K HN 0.020 nan 8.250 nan 0.000 0.470 123 A N 1.220 124.002 122.820 -0.064 0.000 2.498 123 A HA 0.003 4.327 4.320 0.007 0.000 0.239 123 A C -0.250 177.356 177.584 0.036 0.000 1.068 123 A CA 0.138 52.160 52.037 -0.024 0.000 0.766 123 A CB -0.014 18.968 19.000 -0.030 0.000 1.003 123 A HN 0.626 nan 8.150 nan 0.000 0.497 124 D N 1.362 121.811 120.400 0.081 0.000 2.343 124 D HA 0.130 4.775 4.640 0.007 0.000 0.255 124 D C 0.332 176.707 176.300 0.126 0.000 1.187 124 D CA -0.142 53.949 54.000 0.152 0.000 0.875 124 D CB 0.970 41.935 40.800 0.276 0.000 1.136 124 D HN 0.547 nan 8.370 nan 0.000 0.469 125 D N 3.780 124.248 120.400 0.114 0.000 2.349 125 D HA -0.076 4.569 4.640 0.007 0.000 0.224 125 D C 1.162 177.523 176.300 0.102 0.000 1.029 125 D CA -0.079 53.972 54.000 0.085 0.000 0.879 125 D CB -0.515 40.318 40.800 0.055 0.000 0.906 125 D HN 0.551 nan 8.370 nan 0.000 0.528 126 L N -1.225 120.097 121.223 0.165 0.000 3.843 126 L HA -0.231 4.113 4.340 0.007 0.000 0.411 126 L C 1.319 178.213 176.870 0.041 0.000 1.205 126 L CA 0.179 55.071 54.840 0.087 0.000 0.945 126 L CB -2.299 39.778 42.059 0.031 0.000 1.929 126 L HN 0.427 nan 8.230 nan 0.000 0.934 127 G N -0.885 108.013 108.800 0.162 0.000 2.155 127 G HA2 -0.311 3.653 3.960 0.007 0.000 0.257 127 G HA3 -0.311 3.653 3.960 0.007 0.000 0.257 127 G C 0.716 175.639 174.900 0.038 0.000 0.983 127 G CA 0.648 45.813 45.100 0.108 0.000 0.676 127 G HN 0.393 nan 8.290 nan 0.000 0.528 128 K N 0.525 120.946 120.400 0.035 0.000 2.399 128 K HA 0.286 4.610 4.320 0.007 0.000 0.204 128 K C 1.480 178.090 176.600 0.017 0.000 1.023 128 K CA 0.463 56.760 56.287 0.016 0.000 1.127 128 K CB 0.777 33.283 32.500 0.011 0.000 0.856 128 K HN 0.449 nan 8.250 nan 0.000 0.514 129 G N -0.487 108.328 108.800 0.024 0.000 2.588 129 G HA2 0.286 4.250 3.960 0.007 0.000 0.281 129 G HA3 0.286 4.250 3.960 0.007 0.000 0.281 129 G C 1.054 175.960 174.900 0.010 0.000 1.236 129 G CA -0.187 44.923 45.100 0.017 0.000 0.969 129 G HN 0.120 nan 8.290 nan 0.000 0.504 130 G N -0.447 108.357 108.800 0.006 0.000 2.501 130 G HA2 -0.010 3.954 3.960 0.007 0.000 0.220 130 G HA3 -0.010 3.954 3.960 0.007 0.000 0.220 130 G C 0.717 175.618 174.900 0.001 0.000 1.114 130 G CA 1.252 46.353 45.100 0.003 0.000 0.757 130 G HN 0.881 nan 8.290 nan 0.000 0.559 131 N N -1.867 116.833 118.700 0.001 0.000 2.831 131 N HA 0.124 4.869 4.740 0.007 0.000 0.276 131 N C 0.862 176.369 175.510 -0.006 0.000 1.416 131 N CA -0.393 52.655 53.050 -0.003 0.000 0.799 131 N CB 0.591 39.075 38.487 -0.004 0.000 1.554 131 N HN -0.055 nan 8.380 nan 0.000 0.541 132 E N 0.279 120.474 120.200 -0.008 0.000 2.070 132 E HA -0.282 4.073 4.350 0.007 0.000 0.197 132 E C 0.338 176.926 176.600 -0.020 0.000 1.004 132 E CA 1.882 58.275 56.400 -0.012 0.000 0.805 132 E CB -0.055 29.638 29.700 -0.011 0.000 0.744 132 E HN 0.641 nan 8.360 nan 0.000 0.451 133 E N 0.516 120.701 120.200 -0.025 0.000 2.208 133 E HA -0.070 4.284 4.350 0.007 0.000 0.193 133 E C 2.018 178.582 176.600 -0.060 0.000 0.988 133 E CA 0.981 57.355 56.400 -0.045 0.000 0.828 133 E CB -0.358 29.318 29.700 -0.039 0.000 0.763 133 E HN 0.184 nan 8.360 nan 0.000 0.478 134 S N 0.011 115.694 115.700 -0.029 0.000 2.383 134 S HA -0.174 4.300 4.470 0.007 0.000 0.229 134 S C 2.016 176.631 174.600 0.025 0.000 1.030 134 S CA 1.823 60.020 58.200 -0.004 0.000 1.002 134 S CB -0.487 62.726 63.200 0.021 0.000 0.829 134 S HN 0.525 nan 8.310 nan 0.000 0.467 135 T N -2.019 112.541 114.554 0.011 0.000 3.160 135 T HA 0.233 4.587 4.350 0.007 0.000 0.257 135 T C 1.289 176.006 174.700 0.029 0.000 1.147 135 T CA 0.481 62.595 62.100 0.025 0.000 1.064 135 T CB -0.041 68.828 68.868 0.002 0.000 0.949 135 T HN 0.442 nan 8.240 nan 0.000 0.526 136 K N 0.510 120.888 120.400 -0.037 0.000 2.353 136 K HA 0.150 4.474 4.320 0.007 0.000 0.206 136 K C 2.185 178.598 176.600 -0.311 0.000 1.191 136 K CA 0.913 57.157 56.287 -0.072 0.000 0.897 136 K CB 0.501 32.947 32.500 -0.090 0.000 1.283 136 K HN 0.382 nan 8.250 nan 0.000 0.477 137 T N -3.057 111.244 114.554 -0.421 0.000 3.003 137 T HA 0.227 4.581 4.350 0.007 0.000 0.261 137 T C 1.365 175.691 174.700 -0.623 0.000 1.003 137 T CA 0.457 62.207 62.100 -0.584 0.000 0.917 137 T CB 0.964 69.650 68.868 -0.304 0.000 1.084 137 T HN 0.314 nan 8.240 nan 0.000 0.522 138 G N 2.663 111.124 108.800 -0.565 0.000 2.175 138 G HA2 -0.353 3.611 3.960 0.007 0.000 0.265 138 G HA3 -0.353 3.611 3.960 0.007 0.000 0.265 138 G C 0.431 175.297 174.900 -0.056 0.000 0.979 138 G CA 0.210 45.191 45.100 -0.198 0.000 0.663 138 G HN 0.666 nan 8.290 nan 0.000 0.533 139 N N -2.279 116.370 118.700 -0.085 0.000 2.747 139 N HA -0.246 4.498 4.740 0.007 0.000 0.249 139 N C 1.269 176.774 175.510 -0.008 0.000 1.107 139 N CA 1.435 54.466 53.050 -0.032 0.000 0.707 139 N CB -1.391 37.090 38.487 -0.010 0.000 1.054 139 N HN 1.559 nan 8.380 nan 0.000 0.555 140 A N -0.174 122.628 122.820 -0.030 0.000 2.251 140 A HA 0.488 4.812 4.320 0.007 0.000 0.209 140 A C 1.520 179.148 177.584 0.074 0.000 1.187 140 A CA 1.552 53.582 52.037 -0.011 0.000 0.823 140 A CB -0.036 18.906 19.000 -0.097 0.000 0.846 140 A HN 1.197 nan 8.150 nan 0.000 0.486 141 G N -0.366 108.490 108.800 0.094 0.000 2.584 141 G HA2 -0.041 3.923 3.960 0.007 0.000 0.229 141 G HA3 -0.041 3.923 3.960 0.007 0.000 0.229 141 G C 0.352 175.426 174.900 0.289 0.000 1.320 141 G CA 0.190 45.385 45.100 0.158 0.000 0.891 141 G HN 1.699 nan 8.290 nan 0.000 0.573 142 S N -0.424 115.406 115.700 0.216 0.000 2.624 142 S HA 0.613 5.087 4.470 0.007 0.000 0.263 142 S C 0.443 175.130 174.600 0.146 0.000 1.287 142 S CA 0.243 58.545 58.200 0.171 0.000 0.990 142 S CB 1.026 64.282 63.200 0.093 0.000 0.950 142 S HN 0.824 nan 8.310 nan 0.000 0.561 143 R N 1.350 121.853 120.500 0.006 0.000 2.204 143 R HA 0.359 4.703 4.340 0.007 0.000 0.341 143 R C 0.487 176.723 176.300 -0.107 0.000 1.035 143 R CA -0.301 55.688 56.100 -0.185 0.000 0.887 143 R CB 0.451 30.624 30.300 -0.212 0.000 1.114 143 R HN 0.637 nan 8.270 nan 0.000 0.473 144 L N 1.384 122.547 121.223 -0.100 0.000 2.162 144 L HA 0.179 4.523 4.340 0.007 0.000 0.205 144 L C 0.814 177.645 176.870 -0.066 0.000 1.086 144 L CA 0.655 55.463 54.840 -0.054 0.000 0.778 144 L CB 0.073 42.107 42.059 -0.041 0.000 0.928 144 L HN 0.616 nan 8.230 nan 0.000 0.446 145 A N -1.156 121.613 122.820 -0.086 0.000 2.604 145 A HA 0.606 4.931 4.320 0.007 0.000 0.295 145 A C -1.154 176.384 177.584 -0.076 0.000 1.067 145 A CA -0.545 51.453 52.037 -0.066 0.000 0.683 145 A CB 1.230 20.202 19.000 -0.046 0.000 1.281 145 A HN 0.243 nan 8.150 nan 0.000 0.407 146 c N -0.881 117.684 118.600 -0.058 0.000 3.321 146 c HA 1.063 5.638 4.570 0.007 0.000 0.329 146 c C 0.099 174.170 174.090 -0.032 0.000 1.394 146 c CA -0.037 56.257 56.329 -0.058 0.000 1.291 146 c CB 1.209 43.662 42.510 -0.095 0.000 1.606 146 c HN 2.556 nan 8.230 nan 0.000 0.463 147 G N -0.292 108.494 108.800 -0.024 0.000 2.576 147 G HA2 0.622 4.586 3.960 0.007 0.000 0.290 147 G HA3 0.622 4.586 3.960 0.007 0.000 0.290 147 G C -1.751 173.137 174.900 -0.020 0.000 1.442 147 G CA -0.426 44.664 45.100 -0.016 0.000 0.792 147 G HN 1.335 nan 8.290 nan 0.000 0.491 148 V N 0.959 120.859 119.914 -0.022 0.000 2.546 148 V HA 0.350 4.474 4.120 0.007 0.000 0.284 148 V C 0.507 176.573 176.094 -0.047 0.000 1.050 148 V CA -0.395 61.882 62.300 -0.037 0.000 0.981 148 V CB 1.301 33.105 31.823 -0.033 0.000 0.990 148 V HN 0.537 nan 8.190 nan 0.000 0.474 149 I N 4.109 124.625 120.570 -0.090 0.000 2.396 149 I HA 0.493 4.667 4.170 0.007 0.000 0.289 149 I C 0.915 176.956 176.117 -0.127 0.000 1.056 149 I CA 0.535 61.752 61.300 -0.137 0.000 1.365 149 I CB 0.750 38.569 38.000 -0.302 0.000 1.407 149 I HN 0.748 nan 8.210 nan 0.000 0.509 150 G N 6.316 115.064 108.800 -0.085 0.000 2.537 150 G HA2 0.688 4.652 3.960 0.007 0.000 0.308 150 G HA3 0.688 4.652 3.960 0.007 0.000 0.308 150 G C -0.584 174.283 174.900 -0.055 0.000 1.237 150 G CA -0.837 44.225 45.100 -0.063 0.000 0.968 150 G HN 0.463 nan 8.290 nan 0.000 0.481 151 I N 1.128 121.672 120.570 -0.043 0.000 2.556 151 I HA 0.356 4.530 4.170 0.007 0.000 0.284 151 I C 0.920 177.033 176.117 -0.006 0.000 1.114 151 I CA 0.055 61.339 61.300 -0.026 0.000 1.418 151 I CB 1.177 39.164 38.000 -0.021 0.000 1.394 151 I HN 0.502 nan 8.210 nan 0.000 0.552 152 A N 6.152 128.978 122.820 0.010 0.000 2.330 152 A HA 0.471 4.795 4.320 0.007 0.000 0.329 152 A C -0.288 177.313 177.584 0.028 0.000 1.135 152 A CA -0.572 51.478 52.037 0.022 0.000 0.817 152 A CB 1.319 20.340 19.000 0.034 0.000 1.269 152 A HN 0.739 nan 8.150 nan 0.000 0.469 153 Q N 0.000 119.818 119.800 0.030 0.000 2.315 153 Q HA 0.000 4.344 4.340 0.007 0.000 0.214 153 Q CA 0.000 55.822 55.803 0.032 0.000 1.022 153 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481