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 1uy1_1_A DATA FIRST_RESID 14 DATA SEQUENCE SPIRRDAFSI IEAEEYNSTN SSTLQVIGTP NNGRGIGYIE NGNTVTYSNI DATA SEQUENCE DFGSGATGFS ATVATEVNTS IQIRSDSPTG TLLGTLYVSS TGSWNTYNTV DATA SEQUENCE STNISKITGV HDIVLVFSGP VNVDNFIFSR SS 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.585 174.600 -0.024 0.000 1.055 14 S CA 0.000 58.161 58.200 -0.065 0.000 1.107 14 S CB 0.000 63.137 63.200 -0.104 0.000 0.593 15 P HA 0.277 nan 4.420 nan 0.000 0.266 15 P C 0.664 177.976 177.300 0.019 0.000 1.195 15 P CA -0.350 62.754 63.100 0.008 0.000 0.768 15 P CB 0.304 32.012 31.700 0.014 0.000 0.838 16 I N 1.594 122.171 120.570 0.011 0.000 2.676 16 I HA -0.073 4.093 4.170 -0.007 0.000 0.259 16 I C 1.017 177.148 176.117 0.023 0.000 1.194 16 I CA 1.020 62.330 61.300 0.015 0.000 1.473 16 I CB -0.228 37.776 38.000 0.006 0.000 1.096 16 I HN 0.453 nan 8.210 nan 0.000 0.443 17 R N -0.712 119.799 120.500 0.018 0.000 2.734 17 R HA 0.737 5.072 4.340 -0.007 0.000 0.271 17 R C -0.954 175.346 176.300 -0.000 0.000 1.021 17 R CA -0.972 55.135 56.100 0.010 0.000 0.893 17 R CB 1.438 31.736 30.300 -0.004 0.000 1.244 17 R HN -0.090 nan 8.270 nan 0.000 0.464 18 R N -0.098 120.387 120.500 -0.024 0.000 2.716 18 R HA 0.193 4.529 4.340 -0.007 0.000 0.271 18 R C -1.871 174.362 176.300 -0.113 0.000 1.028 18 R CA -1.004 55.068 56.100 -0.047 0.000 0.883 18 R CB 1.891 32.177 30.300 -0.024 0.000 1.250 18 R HN 0.726 nan 8.270 nan 0.000 0.465 19 D N 0.568 120.902 120.400 -0.109 0.000 2.264 19 D HA 0.274 4.910 4.640 -0.007 0.000 0.250 19 D C 0.606 176.744 176.300 -0.270 0.000 1.113 19 D CA -0.027 53.882 54.000 -0.151 0.000 0.871 19 D CB 1.956 42.731 40.800 -0.041 0.000 1.167 19 D HN 0.591 nan 8.370 nan 0.000 0.447 20 A N 3.467 125.931 122.820 -0.593 0.000 2.070 20 A HA -0.093 4.222 4.320 -0.007 0.000 0.220 20 A C 1.025 178.321 177.584 -0.480 0.000 1.159 20 A CA 0.812 52.396 52.037 -0.755 0.000 0.656 20 A CB -0.436 17.637 19.000 -1.544 0.000 0.800 20 A HN 0.529 nan 8.150 nan 0.000 0.453 21 F N -0.215 119.771 119.950 0.061 0.000 2.925 21 F HA 0.485 5.008 4.527 -0.007 0.000 0.302 21 F C 0.667 176.488 175.800 0.034 0.000 1.189 21 F CA -0.143 57.905 58.000 0.079 0.000 1.346 21 F CB 0.059 39.099 39.000 0.067 0.000 0.954 21 F HN 0.053 nan 8.300 nan 0.000 0.506 22 S N 0.007 115.759 115.700 0.087 0.000 2.579 22 S HA 0.590 5.056 4.470 -0.007 0.000 0.272 22 S C -0.696 173.886 174.600 -0.031 0.000 1.141 22 S CA -0.714 57.506 58.200 0.034 0.000 0.843 22 S CB 1.093 64.304 63.200 0.018 0.000 1.122 22 S HN 0.002 nan 8.310 nan 0.000 0.468 23 I N 3.151 123.684 120.570 -0.060 0.000 2.683 23 I HA 0.150 4.315 4.170 -0.007 0.000 0.286 23 I C -0.085 175.913 176.117 -0.198 0.000 1.175 23 I CA 0.567 61.789 61.300 -0.131 0.000 1.429 23 I CB -0.183 37.750 38.000 -0.112 0.000 1.371 23 I HN 0.547 nan 8.210 nan 0.000 0.569 24 I N 6.380 126.726 120.570 -0.374 0.000 2.378 24 I HA 0.174 4.339 4.170 -0.007 0.000 0.291 24 I C 0.336 176.085 176.117 -0.613 0.000 0.992 24 I CA -0.771 60.220 61.300 -0.516 0.000 1.154 24 I CB 1.306 38.840 38.000 -0.778 0.000 1.315 24 I HN 0.403 nan 8.210 nan 0.000 0.448 25 E N 4.931 124.944 120.200 -0.311 0.000 2.223 25 E HA 0.174 4.519 4.350 -0.007 0.000 0.282 25 E C 0.706 177.281 176.600 -0.041 0.000 1.046 25 E CA -0.128 56.172 56.400 -0.167 0.000 0.857 25 E CB 1.683 31.349 29.700 -0.055 0.000 1.055 25 E HN 0.753 nan 8.360 nan 0.000 0.409 26 A N 4.413 127.262 122.820 0.048 0.000 1.933 26 A HA -0.212 4.103 4.320 -0.007 0.000 0.218 26 A C 1.748 179.659 177.584 0.544 0.000 1.175 26 A CA 1.466 53.745 52.037 0.402 0.000 0.628 26 A CB -0.292 18.966 19.000 0.429 0.000 0.814 26 A HN 0.642 nan 8.150 nan 0.000 0.444 27 E N 0.937 121.336 120.200 0.331 0.000 2.409 27 E HA -0.155 4.191 4.350 -0.007 0.000 0.198 27 E C 0.074 176.797 176.600 0.205 0.000 1.024 27 E CA 0.888 57.475 56.400 0.311 0.000 0.861 27 E CB -0.412 29.387 29.700 0.166 0.000 0.788 27 E HN 0.734 nan 8.360 nan 0.000 0.521 28 E N 1.186 121.506 120.200 0.200 0.000 2.364 28 E HA 0.116 4.461 4.350 -0.007 0.000 0.270 28 E C -0.757 175.929 176.600 0.143 0.000 1.398 28 E CA -0.518 55.928 56.400 0.076 0.000 1.721 28 E CB -0.304 29.435 29.700 0.066 0.000 1.525 28 E HN 0.357 nan 8.360 nan 0.000 0.446 29 Y N -1.835 118.491 120.300 0.044 0.000 2.298 29 Y HA 0.313 4.862 4.550 -0.003 0.000 0.329 29 Y C 0.630 176.421 175.900 -0.183 0.000 1.293 29 Y CA -0.755 57.156 58.100 -0.315 0.000 1.388 29 Y CB 0.463 38.659 38.460 -0.440 0.000 1.309 29 Y HN -0.166 nan 8.280 nan 0.000 0.544 30 N N -0.145 118.508 118.700 -0.077 0.000 2.432 30 N HA 0.108 4.843 4.740 -0.007 0.000 0.174 30 N C -0.741 174.803 175.510 0.057 0.000 1.037 30 N CA 0.790 53.821 53.050 -0.031 0.000 0.892 30 N CB 0.389 38.875 38.487 -0.000 0.000 1.049 30 N HN 0.732 nan 8.380 nan 0.000 0.442 31 S N -1.959 113.831 115.700 0.149 0.000 2.588 31 S HA 0.655 5.121 4.470 -0.007 0.000 0.269 31 S C -0.922 173.748 174.600 0.118 0.000 1.157 31 S CA -0.813 57.480 58.200 0.155 0.000 0.824 31 S CB 2.329 65.570 63.200 0.068 0.000 1.126 31 S HN -0.061 nan 8.310 nan 0.000 0.464 32 T N 0.195 114.787 114.554 0.064 0.000 2.853 32 T HA 0.444 4.790 4.350 -0.007 0.000 0.311 32 T C -0.195 174.500 174.700 -0.008 0.000 1.307 32 T CA -0.291 61.785 62.100 -0.041 0.000 1.019 32 T CB 1.275 70.007 68.868 -0.227 0.000 1.264 32 T HN 0.831 nan 8.240 nan 0.000 0.497 33 N N 1.586 120.279 118.700 -0.012 0.000 2.467 33 N HA 0.097 4.833 4.740 -0.007 0.000 0.184 33 N C 0.600 176.103 175.510 -0.012 0.000 1.106 33 N CA -0.039 53.010 53.050 -0.001 0.000 0.892 33 N CB 0.039 38.531 38.487 0.008 0.000 0.969 33 N HN 0.300 nan 8.380 nan 0.000 0.454 34 S N -0.513 115.165 115.700 -0.036 0.000 2.564 34 S HA 0.258 4.724 4.470 -0.007 0.000 0.278 34 S C 0.608 175.191 174.600 -0.027 0.000 1.333 34 S CA -0.508 57.666 58.200 -0.043 0.000 1.048 34 S CB 0.519 63.664 63.200 -0.092 0.000 0.900 34 S HN 0.327 nan 8.310 nan 0.000 0.505 35 S N 2.006 117.693 115.700 -0.022 0.000 2.539 35 S HA 0.075 4.541 4.470 -0.007 0.000 0.221 35 S C 1.431 176.016 174.600 -0.025 0.000 0.987 35 S CA 0.280 58.470 58.200 -0.018 0.000 0.929 35 S CB 0.417 63.609 63.200 -0.013 0.000 0.832 35 S HN 0.924 nan 8.310 nan 0.000 0.492 36 T N -0.900 113.637 114.554 -0.028 0.000 2.964 36 T HA 0.341 4.687 4.350 -0.007 0.000 0.249 36 T C 0.537 175.231 174.700 -0.011 0.000 1.000 36 T CA -0.348 61.738 62.100 -0.024 0.000 0.992 36 T CB -0.376 68.492 68.868 0.000 0.000 1.087 36 T HN 0.260 nan 8.240 nan 0.000 0.489 37 L N 2.427 123.635 121.223 -0.027 0.000 2.540 37 L HA 0.226 4.562 4.340 -0.007 0.000 0.276 37 L C -0.556 176.329 176.870 0.025 0.000 1.212 37 L CA 0.135 54.961 54.840 -0.023 0.000 0.893 37 L CB 0.402 42.378 42.059 -0.138 0.000 1.138 37 L HN 0.329 nan 8.230 nan 0.000 0.491 38 Q N 3.611 123.468 119.800 0.096 0.000 2.387 38 Q HA 0.428 4.764 4.340 -0.007 0.000 0.273 38 Q C -1.076 175.014 176.000 0.151 0.000 1.089 38 Q CA -1.106 54.756 55.803 0.099 0.000 0.824 38 Q CB 2.714 31.475 28.738 0.037 0.000 1.367 38 Q HN 0.491 nan 8.270 nan 0.000 0.443 39 V N 3.462 123.460 119.914 0.141 0.000 2.508 39 V HA 0.214 4.329 4.120 -0.007 0.000 0.281 39 V C 0.224 176.393 176.094 0.125 0.000 1.041 39 V CA 0.099 62.484 62.300 0.142 0.000 1.016 39 V CB -0.196 31.698 31.823 0.119 0.000 0.984 39 V HN 0.573 nan 8.190 nan 0.000 0.478 40 I N 2.100 122.752 120.570 0.136 0.000 2.910 40 I HA 0.966 5.132 4.170 -0.007 0.000 0.310 40 I C 0.512 176.690 176.117 0.101 0.000 1.043 40 I CA -0.788 60.594 61.300 0.137 0.000 1.053 40 I CB 2.005 40.106 38.000 0.167 0.000 1.242 40 I HN 0.567 nan 8.210 nan 0.000 0.452 41 G N 1.200 110.055 108.800 0.092 0.000 2.504 41 G HA2 0.578 4.533 3.960 -0.007 0.000 0.288 41 G HA3 0.578 4.533 3.960 -0.007 0.000 0.288 41 G C -0.341 174.608 174.900 0.081 0.000 1.182 41 G CA -0.187 44.953 45.100 0.066 0.000 0.894 41 G HN 0.915 nan 8.290 nan 0.000 0.521 42 T N -1.383 113.190 114.554 0.032 0.000 2.940 42 T HA 0.561 4.907 4.350 -0.007 0.000 0.288 42 T C -1.866 172.858 174.700 0.039 0.000 1.045 42 T CA -1.586 60.527 62.100 0.021 0.000 1.018 42 T CB 2.221 70.965 68.868 -0.208 0.000 1.151 42 T HN 0.140 nan 8.240 nan 0.000 0.529 43 P HA -0.013 nan 4.420 nan 0.000 0.217 43 P C 0.642 177.960 177.300 0.029 0.000 1.148 43 P CA 0.865 64.005 63.100 0.067 0.000 0.828 43 P CB 0.000 31.758 31.700 0.097 0.000 0.783 44 N N -0.362 118.339 118.700 0.000 0.000 2.320 44 N HA 0.059 4.795 4.740 -0.007 0.000 0.237 44 N C -0.292 175.209 175.510 -0.016 0.000 1.129 44 N CA -0.060 52.985 53.050 -0.009 0.000 0.854 44 N CB -0.806 37.670 38.487 -0.019 0.000 1.083 44 N HN -0.008 nan 8.380 nan 0.000 0.504 45 N N -0.414 118.281 118.700 -0.009 0.000 2.747 45 N HA -0.135 4.600 4.740 -0.007 0.000 0.249 45 N C 0.497 175.995 175.510 -0.020 0.000 1.107 45 N CA 1.069 54.115 53.050 -0.007 0.000 0.707 45 N CB -1.243 37.243 38.487 -0.002 0.000 1.054 45 N HN 0.429 nan 8.380 nan 0.000 0.555 46 G N -0.576 108.199 108.800 -0.042 0.000 2.531 46 G HA2 0.714 4.670 3.960 -0.007 0.000 0.281 46 G HA3 0.714 4.670 3.960 -0.007 0.000 0.281 46 G C 0.133 175.009 174.900 -0.040 0.000 1.382 46 G CA -0.504 44.563 45.100 -0.055 0.000 1.045 46 G HN 0.190 nan 8.290 nan 0.000 0.533 47 R N -1.967 118.510 120.500 -0.039 0.000 2.867 47 R HA 0.697 5.033 4.340 -0.007 0.000 0.268 47 R C -0.401 175.902 176.300 0.005 0.000 1.014 47 R CA -0.582 55.518 56.100 0.001 0.000 0.946 47 R CB 2.199 32.513 30.300 0.024 0.000 1.208 47 R HN 0.839 nan 8.270 nan 0.000 0.477 48 G N 0.414 109.254 108.800 0.067 0.000 2.682 48 G HA2 0.534 4.490 3.960 -0.007 0.000 0.303 48 G HA3 0.534 4.490 3.960 -0.007 0.000 0.303 48 G C -1.350 173.647 174.900 0.163 0.000 1.341 48 G CA -0.881 44.290 45.100 0.118 0.000 0.784 48 G HN 0.576 nan 8.290 nan 0.000 0.497 49 I N -1.625 119.054 120.570 0.182 0.000 2.493 49 I HA 0.940 5.105 4.170 -0.007 0.000 0.298 49 I C 0.300 176.464 176.117 0.079 0.000 0.998 49 I CA -0.862 60.520 61.300 0.136 0.000 1.137 49 I CB 1.948 40.014 38.000 0.110 0.000 1.310 49 I HN 0.872 nan 8.210 nan 0.000 0.445 50 G N 2.728 111.557 108.800 0.049 0.000 2.911 50 G HA2 0.488 4.444 3.960 -0.007 0.000 0.299 50 G HA3 0.488 4.444 3.960 -0.007 0.000 0.299 50 G C -1.100 173.791 174.900 -0.015 0.000 1.283 50 G CA -0.944 44.118 45.100 -0.064 0.000 0.805 50 G HN 0.726 nan 8.290 nan 0.000 0.548 51 Y N -1.315 118.886 120.300 -0.166 0.000 3.305 51 Y HA -0.181 4.364 4.550 -0.009 0.000 0.212 51 Y C 0.711 176.507 175.900 -0.172 0.000 1.248 51 Y CA 0.227 58.222 58.100 -0.174 0.000 1.359 51 Y CB -1.836 36.545 38.460 -0.133 0.000 1.407 51 Y HN 0.329 nan 8.280 nan 0.000 0.572 52 I N 0.965 121.442 120.570 -0.154 0.000 2.440 52 I HA 0.224 4.390 4.170 -0.007 0.000 0.294 52 I C 0.522 176.568 176.117 -0.118 0.000 0.995 52 I CA -0.284 60.891 61.300 -0.209 0.000 1.306 52 I CB 1.188 38.911 38.000 -0.463 0.000 1.407 52 I HN 0.182 nan 8.210 nan 0.000 0.501 53 E N 3.678 123.833 120.200 -0.074 0.000 2.299 53 E HA 0.231 4.577 4.350 -0.007 0.000 0.265 53 E C -0.844 175.775 176.600 0.031 0.000 0.911 53 E CA -1.124 55.268 56.400 -0.013 0.000 0.789 53 E CB 1.518 31.214 29.700 -0.007 0.000 1.246 53 E HN 0.420 nan 8.360 nan 0.000 0.427 54 N N 0.275 119.005 118.700 0.050 0.000 2.294 54 N HA -0.053 4.682 4.740 -0.007 0.000 0.263 54 N C 0.795 176.338 175.510 0.056 0.000 1.281 54 N CA 1.973 55.063 53.050 0.066 0.000 0.846 54 N CB 0.237 38.754 38.487 0.049 0.000 1.061 54 N HN 0.750 nan 8.380 nan 0.000 0.478 55 G N 2.395 111.237 108.800 0.070 0.000 2.225 55 G HA2 -0.298 3.658 3.960 -0.007 0.000 0.254 55 G HA3 -0.298 3.658 3.960 -0.007 0.000 0.254 55 G C 0.049 174.992 174.900 0.072 0.000 0.988 55 G CA 0.133 45.267 45.100 0.055 0.000 0.625 55 G HN 0.744 nan 8.290 nan 0.000 0.527 56 N N 1.726 120.486 118.700 0.100 0.000 2.454 56 N HA 0.417 5.153 4.740 -0.007 0.000 0.254 56 N C 0.437 176.068 175.510 0.202 0.000 1.228 56 N CA 1.130 54.239 53.050 0.099 0.000 0.900 56 N CB 0.491 38.991 38.487 0.022 0.000 1.089 56 N HN 0.515 nan 8.380 nan 0.000 0.449 57 T N -1.639 112.991 114.554 0.128 0.000 2.887 57 T HA 0.611 4.956 4.350 -0.007 0.000 0.288 57 T C -0.488 174.273 174.700 0.101 0.000 1.021 57 T CA -0.769 61.412 62.100 0.135 0.000 1.000 57 T CB 1.607 70.510 68.868 0.059 0.000 1.034 57 T HN 0.070 nan 8.240 nan 0.000 0.467 58 V N 2.046 122.048 119.914 0.148 0.000 2.623 58 V HA 0.575 4.691 4.120 -0.007 0.000 0.304 58 V C -0.209 175.910 176.094 0.041 0.000 1.054 58 V CA -0.709 61.615 62.300 0.039 0.000 0.882 58 V CB 2.125 34.016 31.823 0.112 0.000 1.002 58 V HN 1.171 nan 8.190 nan 0.000 0.424 59 T N 4.294 118.790 114.554 -0.097 0.000 2.855 59 T HA 0.720 5.066 4.350 -0.007 0.000 0.281 59 T C -1.315 173.248 174.700 -0.228 0.000 1.007 59 T CA -0.305 61.782 62.100 -0.021 0.000 1.009 59 T CB 1.087 69.976 68.868 0.034 0.000 0.983 59 T HN 0.449 nan 8.240 nan 0.000 0.455 60 Y N 0.884 121.323 120.300 0.232 0.000 2.338 60 Y HA 0.441 4.985 4.550 -0.010 0.000 0.333 60 Y C 0.523 176.530 175.900 0.178 0.000 0.968 60 Y CA -0.943 57.306 58.100 0.248 0.000 1.123 60 Y CB 1.564 40.247 38.460 0.371 0.000 1.165 60 Y HN 0.529 nan 8.280 nan 0.000 0.452 61 S N 3.783 119.617 115.700 0.224 0.000 2.562 61 S HA 0.161 4.626 4.470 -0.007 0.000 0.275 61 S C -0.047 174.626 174.600 0.122 0.000 1.281 61 S CA -0.797 57.489 58.200 0.142 0.000 1.045 61 S CB 0.223 63.472 63.200 0.083 0.000 0.962 61 S HN 0.789 nan 8.310 nan 0.000 0.503 62 N N 1.010 119.766 118.700 0.094 0.000 2.696 62 N HA -0.134 4.601 4.740 -0.007 0.000 0.256 62 N C -0.950 174.562 175.510 0.003 0.000 1.031 62 N CA 0.429 53.505 53.050 0.044 0.000 0.730 62 N CB -1.100 37.398 38.487 0.020 0.000 0.894 62 N HN 0.426 nan 8.380 nan 0.000 0.544 63 I N 0.566 121.132 120.570 -0.007 0.000 2.416 63 I HA 0.086 4.252 4.170 -0.007 0.000 0.288 63 I C 0.926 176.795 176.117 -0.414 0.000 1.051 63 I CA -0.283 60.870 61.300 -0.246 0.000 1.375 63 I CB 0.792 38.575 38.000 -0.362 0.000 1.407 63 I HN 0.067 nan 8.210 nan 0.000 0.516 64 D N 5.952 126.086 120.400 -0.443 0.000 2.412 64 D HA 0.223 4.859 4.640 -0.007 0.000 0.224 64 D C 0.306 176.309 176.300 -0.494 0.000 1.093 64 D CA -0.315 53.511 54.000 -0.289 0.000 0.850 64 D CB 0.424 41.149 40.800 -0.125 0.000 1.046 64 D HN 0.267 nan 8.370 nan 0.000 0.507 65 F N 2.247 122.128 119.950 -0.115 0.000 2.797 65 F HA 0.235 4.759 4.527 -0.005 0.000 0.302 65 F C 2.125 178.042 175.800 0.195 0.000 1.130 65 F CA 0.233 58.160 58.000 -0.122 0.000 1.387 65 F CB -0.048 38.875 39.000 -0.129 0.000 1.107 65 F HN 0.585 nan 8.300 nan 0.000 0.577 66 G N 1.256 110.230 108.800 0.290 0.000 2.661 66 G HA2 -0.447 3.508 3.960 -0.007 0.000 0.327 66 G HA3 -0.447 3.508 3.960 -0.007 0.000 0.327 66 G C 1.316 176.357 174.900 0.236 0.000 1.320 66 G CA 0.982 46.239 45.100 0.261 0.000 0.997 66 G HN 0.477 nan 8.290 nan 0.000 0.543 67 S N 0.439 116.254 115.700 0.191 0.000 2.603 67 S HA 0.495 4.960 4.470 -0.007 0.000 0.220 67 S C 1.053 175.737 174.600 0.139 0.000 0.967 67 S CA 0.982 59.258 58.200 0.126 0.000 0.920 67 S CB 0.092 63.333 63.200 0.068 0.000 0.773 67 S HN 2.600 nan 8.310 nan 0.000 0.529 68 G N -0.320 108.624 108.800 0.240 0.000 2.312 68 G HA2 0.468 4.424 3.960 -0.007 0.000 0.322 68 G HA3 0.468 4.424 3.960 -0.007 0.000 0.322 68 G C -1.016 174.108 174.900 0.374 0.000 1.645 68 G CA -0.539 44.697 45.100 0.227 0.000 0.919 68 G HN 0.850 nan 8.290 nan 0.000 0.699 69 A N 1.096 124.125 122.820 0.347 0.000 2.355 69 A HA 0.926 5.241 4.320 -0.007 0.000 0.317 69 A C 0.835 178.554 177.584 0.226 0.000 1.094 69 A CA 0.257 52.551 52.037 0.429 0.000 0.764 69 A CB 1.596 20.917 19.000 0.535 0.000 1.230 69 A HN 2.082 nan 8.150 nan 0.000 0.448 70 T N -1.055 113.642 114.554 0.238 0.000 3.091 70 T HA 0.529 4.875 4.350 -0.007 0.000 0.277 70 T C 0.557 175.370 174.700 0.187 0.000 0.996 70 T CA 0.424 62.621 62.100 0.161 0.000 0.897 70 T CB 0.107 69.037 68.868 0.104 0.000 1.109 70 T HN 1.416 nan 8.240 nan 0.000 0.534 71 G N 0.599 109.565 108.800 0.277 0.000 2.660 71 G HA2 0.633 4.588 3.960 -0.007 0.000 0.294 71 G HA3 0.633 4.588 3.960 -0.007 0.000 0.294 71 G C -2.209 172.901 174.900 0.349 0.000 1.369 71 G CA -0.975 44.279 45.100 0.257 0.000 0.912 71 G HN 0.231 nan 8.290 nan 0.000 0.479 72 F N 0.876 120.840 119.950 0.024 0.000 2.556 72 F HA 0.751 5.274 4.527 -0.007 0.000 0.314 72 F C -0.479 175.240 175.800 -0.135 0.000 1.106 72 F CA -0.652 57.231 58.000 -0.195 0.000 0.911 72 F CB 2.475 41.310 39.000 -0.276 0.000 1.190 72 F HN 0.424 nan 8.300 nan 0.000 0.448 73 S N 3.939 119.154 115.700 -0.808 0.000 2.557 73 S HA 0.918 5.384 4.470 -0.007 0.000 0.291 73 S C -1.036 173.082 174.600 -0.803 0.000 1.116 73 S CA -0.599 57.264 58.200 -0.561 0.000 0.992 73 S CB 1.580 64.624 63.200 -0.261 0.000 1.028 73 S HN 0.925 nan 8.310 nan 0.000 0.484 74 A N 1.954 124.482 122.820 -0.486 0.000 2.454 74 A HA 0.830 5.146 4.320 -0.007 0.000 0.302 74 A C -0.467 177.089 177.584 -0.046 0.000 1.079 74 A CA -0.751 51.139 52.037 -0.245 0.000 0.731 74 A CB 1.273 20.208 19.000 -0.109 0.000 1.299 74 A HN 0.562 nan 8.150 nan 0.000 0.413 75 T N 1.885 116.462 114.554 0.039 0.000 2.753 75 T HA 0.555 4.900 4.350 -0.007 0.000 0.297 75 T C -0.146 174.718 174.700 0.274 0.000 0.981 75 T CA -0.155 62.015 62.100 0.116 0.000 0.956 75 T CB 0.245 69.148 68.868 0.058 0.000 0.936 75 T HN 1.417 nan 8.240 nan 0.000 0.463 76 V N 0.403 120.489 119.914 0.287 0.000 3.078 76 V HA 1.054 5.170 4.120 -0.007 0.000 0.311 76 V C -0.852 175.232 176.094 -0.016 0.000 1.138 76 V CA -1.461 60.989 62.300 0.249 0.000 1.007 76 V CB 1.791 33.708 31.823 0.156 0.000 1.045 76 V HN 0.941 nan 8.190 nan 0.000 0.432 77 A N 1.394 124.043 122.820 -0.285 0.000 2.393 77 A HA 0.964 5.279 4.320 -0.007 0.000 0.306 77 A C -0.386 177.051 177.584 -0.245 0.000 1.050 77 A CA -0.144 51.597 52.037 -0.494 0.000 0.724 77 A CB 1.939 20.302 19.000 -1.061 0.000 1.248 77 A HN 1.753 nan 8.150 nan 0.000 0.424 78 T N 0.103 114.428 114.554 -0.381 0.000 2.830 78 T HA 0.416 4.761 4.350 -0.007 0.000 0.322 78 T C -0.510 173.639 174.700 -0.918 0.000 1.501 78 T CA -0.266 61.456 62.100 -0.630 0.000 1.036 78 T CB 1.458 70.198 68.868 -0.214 0.000 1.379 78 T HN 0.603 nan 8.240 nan 0.000 0.493 79 E N 0.843 120.164 120.200 -1.466 0.000 2.498 79 E HA 0.324 4.670 4.350 -0.007 0.000 0.203 79 E C -0.330 176.030 176.600 -0.400 0.000 1.013 79 E CA -0.003 55.867 56.400 -0.885 0.000 0.927 79 E CB 0.961 30.048 29.700 -1.022 0.000 1.012 79 E HN 0.333 nan 8.360 nan 0.000 0.482 80 V N 1.585 121.327 119.914 -0.286 0.000 2.823 80 V HA 0.211 4.326 4.120 -0.007 0.000 0.312 80 V C -0.222 175.843 176.094 -0.048 0.000 1.072 80 V CA -1.369 60.883 62.300 -0.080 0.000 0.937 80 V CB 1.974 33.825 31.823 0.047 0.000 1.013 80 V HN 0.092 nan 8.190 nan 0.000 0.430 81 N N 2.083 120.776 118.700 -0.012 0.000 2.468 81 N HA 0.356 5.092 4.740 -0.007 0.000 0.265 81 N C -0.130 175.410 175.510 0.051 0.000 1.199 81 N CA 0.377 53.440 53.050 0.022 0.000 0.928 81 N CB 1.228 39.735 38.487 0.033 0.000 1.059 81 N HN 0.881 nan 8.380 nan 0.000 0.467 82 T N -0.763 113.826 114.554 0.059 0.000 2.792 82 T HA 0.594 4.940 4.350 -0.007 0.000 0.303 82 T C -1.306 173.391 174.700 -0.005 0.000 1.310 82 T CA -0.682 61.450 62.100 0.054 0.000 1.007 82 T CB 0.752 69.671 68.868 0.084 0.000 1.335 82 T HN 0.488 nan 8.240 nan 0.000 0.504 83 S N 1.464 117.107 115.700 -0.095 0.000 2.570 83 S HA 0.838 5.304 4.470 -0.007 0.000 0.286 83 S C -1.231 173.208 174.600 -0.267 0.000 1.099 83 S CA -0.824 57.183 58.200 -0.322 0.000 0.913 83 S CB 1.250 64.050 63.200 -0.667 0.000 1.085 83 S HN 0.696 nan 8.310 nan 0.000 0.480 84 I N 1.814 122.168 120.570 -0.359 0.000 2.468 84 I HA 0.295 4.461 4.170 -0.007 0.000 0.285 84 I C -0.212 175.638 176.117 -0.444 0.000 1.039 84 I CA -0.575 60.449 61.300 -0.459 0.000 1.074 84 I CB 1.939 39.646 38.000 -0.488 0.000 1.228 84 I HN 0.642 nan 8.210 nan 0.000 0.436 85 Q N 5.642 125.198 119.800 -0.406 0.000 2.352 85 Q HA 0.459 4.795 4.340 -0.007 0.000 0.260 85 Q C -0.899 174.861 176.000 -0.401 0.000 0.976 85 Q CA -0.215 55.385 55.803 -0.339 0.000 0.881 85 Q CB 1.754 30.350 28.738 -0.236 0.000 1.235 85 Q HN 0.482 nan 8.270 nan 0.000 0.419 86 I N 2.712 123.048 120.570 -0.390 0.000 2.355 86 I HA 0.311 4.477 4.170 -0.007 0.000 0.288 86 I C -0.145 175.824 176.117 -0.247 0.000 0.999 86 I CA -0.264 60.782 61.300 -0.424 0.000 1.163 86 I CB 0.903 38.518 38.000 -0.642 0.000 1.316 86 I HN 0.304 nan 8.210 nan 0.000 0.454 87 R N 3.392 123.787 120.500 -0.174 0.000 2.711 87 R HA 0.600 4.935 4.340 -0.007 0.000 0.284 87 R C -0.567 175.691 176.300 -0.070 0.000 0.968 87 R CA -0.864 55.168 56.100 -0.112 0.000 0.924 87 R CB 2.311 32.562 30.300 -0.082 0.000 1.162 87 R HN 0.565 nan 8.270 nan 0.000 0.465 88 S N 0.626 116.275 115.700 -0.086 0.000 2.585 88 S HA 0.191 4.656 4.470 -0.007 0.000 0.277 88 S C 0.185 174.794 174.600 0.014 0.000 1.241 88 S CA -0.139 58.024 58.200 -0.062 0.000 1.041 88 S CB 0.474 63.549 63.200 -0.208 0.000 0.987 88 S HN 0.712 nan 8.310 nan 0.000 0.512 89 D N 0.523 120.980 120.400 0.094 0.000 2.884 89 D HA -0.176 4.459 4.640 -0.007 0.000 0.186 89 D C 0.208 176.551 176.300 0.072 0.000 1.520 89 D CA 2.077 56.143 54.000 0.110 0.000 1.997 89 D CB -1.570 39.298 40.800 0.113 0.000 1.362 89 D HN 0.874 nan 8.370 nan 0.000 0.474 90 S N -1.651 114.076 115.700 0.045 0.000 2.636 90 S HA 0.501 4.967 4.470 -0.007 0.000 0.266 90 S C -2.850 171.758 174.600 0.014 0.000 1.147 90 S CA -0.675 57.545 58.200 0.033 0.000 0.815 90 S CB 2.252 65.468 63.200 0.027 0.000 1.119 90 S HN -0.217 nan 8.310 nan 0.000 0.470 91 P HA 0.001 nan 4.420 nan 0.000 0.219 91 P C 1.114 178.406 177.300 -0.013 0.000 1.146 91 P CA 1.896 64.994 63.100 -0.003 0.000 0.808 91 P CB -0.241 31.462 31.700 0.005 0.000 0.779 92 T N -5.159 109.391 114.554 -0.007 0.000 3.134 92 T HA 0.392 4.738 4.350 -0.007 0.000 0.260 92 T C 1.015 175.707 174.700 -0.014 0.000 1.027 92 T CA -0.288 61.805 62.100 -0.012 0.000 0.913 92 T CB -0.375 68.490 68.868 -0.006 0.000 1.046 92 T HN -0.027 nan 8.240 nan 0.000 0.553 93 G N 1.189 109.981 108.800 -0.014 0.000 2.570 93 G HA2 0.412 4.368 3.960 -0.007 0.000 0.276 93 G HA3 0.412 4.368 3.960 -0.007 0.000 0.276 93 G C -0.203 174.672 174.900 -0.041 0.000 1.346 93 G CA -0.636 44.453 45.100 -0.018 0.000 1.034 93 G HN 0.294 nan 8.290 nan 0.000 0.512 94 T N 0.521 115.041 114.554 -0.057 0.000 2.871 94 T HA 0.068 4.414 4.350 -0.007 0.000 0.296 94 T C 0.400 175.044 174.700 -0.093 0.000 0.998 94 T CA -0.038 62.016 62.100 -0.077 0.000 1.162 94 T CB 0.679 69.484 68.868 -0.105 0.000 0.947 94 T HN 0.358 nan 8.240 nan 0.000 0.536 95 L N 5.855 127.028 121.223 -0.083 0.000 2.485 95 L HA 0.179 4.515 4.340 -0.007 0.000 0.279 95 L C 0.895 177.703 176.870 -0.104 0.000 1.124 95 L CA 0.310 55.092 54.840 -0.095 0.000 0.888 95 L CB -0.374 41.639 42.059 -0.076 0.000 1.217 95 L HN 0.689 nan 8.230 nan 0.000 0.464 96 L N 4.753 125.897 121.223 -0.131 0.000 2.179 96 L HA 0.330 4.666 4.340 -0.007 0.000 0.208 96 L C 1.194 178.007 176.870 -0.095 0.000 1.096 96 L CA 0.610 55.373 54.840 -0.127 0.000 0.779 96 L CB -0.663 41.303 42.059 -0.155 0.000 0.922 96 L HN 0.824 nan 8.230 nan 0.000 0.443 97 G N -1.425 107.304 108.800 -0.119 0.000 2.349 97 G HA2 0.396 4.352 3.960 -0.007 0.000 0.294 97 G HA3 0.396 4.352 3.960 -0.007 0.000 0.294 97 G C -1.462 173.351 174.900 -0.145 0.000 1.380 97 G CA -0.515 44.531 45.100 -0.091 0.000 0.811 97 G HN -0.241 nan 8.290 nan 0.000 0.519 98 T N 0.521 115.015 114.554 -0.100 0.000 2.879 98 T HA 0.511 4.857 4.350 -0.007 0.000 0.290 98 T C -0.900 173.716 174.700 -0.141 0.000 0.993 98 T CA -0.366 61.620 62.100 -0.190 0.000 0.975 98 T CB 1.720 70.471 68.868 -0.194 0.000 0.981 98 T HN 0.585 nan 8.240 nan 0.000 0.439 99 L N 4.256 125.354 121.223 -0.208 0.000 2.260 99 L HA 0.481 4.817 4.340 -0.007 0.000 0.289 99 L C -1.353 175.394 176.870 -0.204 0.000 1.057 99 L CA -0.372 54.422 54.840 -0.076 0.000 0.811 99 L CB -0.058 42.022 42.059 0.035 0.000 1.184 99 L HN 0.591 nan 8.230 nan 0.000 0.429 100 Y N 4.232 124.535 120.300 0.004 0.000 2.341 100 Y HA 0.527 5.073 4.550 -0.007 0.000 0.340 100 Y C -0.156 175.749 175.900 0.008 0.000 0.997 100 Y CA -0.437 57.663 58.100 0.001 0.000 1.149 100 Y CB 1.551 40.008 38.460 -0.004 0.000 1.171 100 Y HN 0.259 nan 8.280 nan 0.000 0.494 101 V N 4.153 124.128 119.914 0.103 0.000 2.407 101 V HA 0.388 4.504 4.120 -0.007 0.000 0.291 101 V C -0.305 175.816 176.094 0.046 0.000 1.018 101 V CA -0.915 61.423 62.300 0.063 0.000 0.842 101 V CB 1.287 33.135 31.823 0.042 0.000 0.996 101 V HN 0.853 nan 8.190 nan 0.000 0.426 102 S N 2.903 118.617 115.700 0.024 0.000 2.707 102 S HA 0.522 4.987 4.470 -0.007 0.000 0.276 102 S C 0.386 174.948 174.600 -0.063 0.000 1.179 102 S CA -0.531 57.663 58.200 -0.011 0.000 0.992 102 S CB 1.466 64.660 63.200 -0.009 0.000 1.030 102 S HN 0.783 nan 8.310 nan 0.000 0.554 103 S N 0.549 116.191 115.700 -0.097 0.000 2.563 103 S HA 0.080 4.546 4.470 -0.007 0.000 0.294 103 S C 1.334 175.842 174.600 -0.154 0.000 1.279 103 S CA 0.169 58.267 58.200 -0.169 0.000 1.069 103 S CB -0.262 62.833 63.200 -0.174 0.000 0.828 103 S HN 0.953 nan 8.310 nan 0.000 0.497 104 T N 2.008 116.440 114.554 -0.203 0.000 3.107 104 T HA 0.418 4.764 4.350 -0.007 0.000 0.249 104 T C 1.442 176.039 174.700 -0.170 0.000 1.096 104 T CA 0.595 62.596 62.100 -0.165 0.000 1.012 104 T CB -0.070 68.689 68.868 -0.183 0.000 0.977 104 T HN 1.486 nan 8.240 nan 0.000 0.527 105 G N 0.824 109.495 108.800 -0.215 0.000 2.307 105 G HA2 -0.074 3.882 3.960 -0.007 0.000 0.210 105 G HA3 -0.074 3.882 3.960 -0.007 0.000 0.210 105 G C 0.227 174.995 174.900 -0.221 0.000 1.005 105 G CA 0.220 45.212 45.100 -0.180 0.000 0.634 105 G HN 1.638 nan 8.290 nan 0.000 0.496 106 S N -1.909 113.614 115.700 -0.294 0.000 2.615 106 S HA 0.479 4.945 4.470 -0.007 0.000 0.268 106 S C 0.030 174.385 174.600 -0.409 0.000 1.146 106 S CA 0.202 58.205 58.200 -0.328 0.000 0.818 106 S CB -0.025 63.100 63.200 -0.125 0.000 1.111 106 S HN 0.581 nan 8.310 nan 0.000 0.465 107 W N 1.289 122.510 121.300 -0.131 0.000 2.611 107 W HA 0.199 4.854 4.660 -0.008 0.000 0.251 107 W C 1.331 177.718 176.519 -0.221 0.000 1.265 107 W CA 0.522 57.760 57.345 -0.178 0.000 1.295 107 W CB -0.269 29.112 29.460 -0.131 0.000 1.129 107 W HN 0.726 nan 8.180 nan 0.000 0.630 108 N N -1.612 117.100 118.700 0.021 0.000 2.187 108 N HA 0.048 4.784 4.740 -0.007 0.000 0.212 108 N C -0.455 175.062 175.510 0.011 0.000 1.152 108 N CA 0.073 53.158 53.050 0.058 0.000 0.872 108 N CB 0.633 39.210 38.487 0.150 0.000 1.025 108 N HN -0.252 nan 8.380 nan 0.000 0.514 109 T N 0.995 115.459 114.554 -0.150 0.000 2.811 109 T HA 0.218 4.564 4.350 -0.007 0.000 0.309 109 T C -0.625 173.959 174.700 -0.194 0.000 1.005 109 T CA -0.208 61.837 62.100 -0.091 0.000 0.955 109 T CB -0.120 68.690 68.868 -0.098 0.000 0.970 109 T HN 0.036 nan 8.240 nan 0.000 0.496 110 Y N 2.732 123.036 120.300 0.007 0.000 2.304 110 Y HA 0.353 4.901 4.550 -0.003 0.000 0.327 110 Y C 1.041 176.939 175.900 -0.002 0.000 1.209 110 Y CA -0.480 57.627 58.100 0.010 0.000 1.299 110 Y CB 0.859 39.332 38.460 0.021 0.000 1.249 110 Y HN 0.533 nan 8.280 nan 0.000 0.519 111 N N 0.008 118.783 118.700 0.126 0.000 2.260 111 N HA 0.272 5.008 4.740 -0.007 0.000 0.293 111 N C -1.669 173.882 175.510 0.068 0.000 1.058 111 N CA -0.541 52.547 53.050 0.064 0.000 0.824 111 N CB 1.215 39.710 38.487 0.013 0.000 1.551 111 N HN 0.547 nan 8.380 nan 0.000 0.475 112 T N 1.907 116.486 114.554 0.041 0.000 2.779 112 T HA 0.267 4.613 4.350 -0.007 0.000 0.296 112 T C -0.158 174.543 174.700 0.002 0.000 0.938 112 T CA -0.157 61.951 62.100 0.012 0.000 1.119 112 T CB 0.656 69.520 68.868 -0.005 0.000 0.891 112 T HN 0.179 nan 8.240 nan 0.000 0.526 113 V N 3.434 123.343 119.914 -0.008 0.000 2.656 113 V HA 0.745 4.861 4.120 -0.007 0.000 0.307 113 V C -0.040 176.043 176.094 -0.017 0.000 1.051 113 V CA -0.964 61.339 62.300 0.004 0.000 0.893 113 V CB 2.129 33.970 31.823 0.030 0.000 0.999 113 V HN 1.016 nan 8.190 nan 0.000 0.426 114 S N 2.109 117.815 115.700 0.009 0.000 2.568 114 S HA 0.898 5.363 4.470 -0.007 0.000 0.293 114 S C -0.671 173.974 174.600 0.075 0.000 1.089 114 S CA -0.609 57.600 58.200 0.015 0.000 0.945 114 S CB 2.351 65.553 63.200 0.004 0.000 1.077 114 S HN 0.869 nan 8.310 nan 0.000 0.485 115 T N 1.105 115.730 114.554 0.118 0.000 2.843 115 T HA 0.461 4.806 4.350 -0.007 0.000 0.302 115 T C -1.362 173.412 174.700 0.124 0.000 1.232 115 T CA -0.898 61.274 62.100 0.120 0.000 1.009 115 T CB 1.071 70.019 68.868 0.132 0.000 1.254 115 T HN 0.916 nan 8.240 nan 0.000 0.504 116 N N 3.079 121.836 118.700 0.095 0.000 2.508 116 N HA 0.375 5.111 4.740 -0.007 0.000 0.264 116 N C -0.134 175.425 175.510 0.081 0.000 1.216 116 N CA -0.281 52.822 53.050 0.088 0.000 0.943 116 N CB 0.917 39.440 38.487 0.061 0.000 1.113 116 N HN 0.824 nan 8.380 nan 0.000 0.447 117 I N -3.204 117.418 120.570 0.085 0.000 3.042 117 I HA 0.442 4.608 4.170 -0.007 0.000 0.310 117 I C -0.016 176.113 176.117 0.019 0.000 1.117 117 I CA -1.197 60.130 61.300 0.045 0.000 1.003 117 I CB 2.104 40.148 38.000 0.073 0.000 1.228 117 I HN 0.569 nan 8.210 nan 0.000 0.443 118 S N 2.137 117.823 115.700 -0.024 0.000 2.560 118 S HA 0.109 4.575 4.470 -0.007 0.000 0.284 118 S C 0.012 174.576 174.600 -0.060 0.000 1.327 118 S CA -0.554 57.621 58.200 -0.041 0.000 1.055 118 S CB 0.638 63.798 63.200 -0.067 0.000 0.868 118 S HN 0.800 nan 8.310 nan 0.000 0.506 119 K N 1.942 122.317 120.400 -0.042 0.000 2.447 119 K HA 0.221 4.537 4.320 -0.007 0.000 0.281 119 K C -0.506 176.020 176.600 -0.124 0.000 1.031 119 K CA -0.106 56.154 56.287 -0.045 0.000 1.019 119 K CB 0.058 32.551 32.500 -0.011 0.000 0.918 119 K HN 0.743 nan 8.250 nan 0.000 0.476 120 I N 3.826 124.272 120.570 -0.206 0.000 2.509 120 I HA 0.352 4.518 4.170 -0.007 0.000 0.293 120 I C -0.644 175.341 176.117 -0.219 0.000 1.020 120 I CA -0.234 60.841 61.300 -0.376 0.000 1.088 120 I CB 1.989 39.509 38.000 -0.800 0.000 1.267 120 I HN 0.865 nan 8.210 nan 0.000 0.430 121 T N 2.574 117.077 114.554 -0.085 0.000 2.907 121 T HA 0.886 5.232 4.350 -0.007 0.000 0.290 121 T C 0.232 175.090 174.700 0.263 0.000 1.066 121 T CA -0.035 62.138 62.100 0.121 0.000 1.012 121 T CB 1.414 70.345 68.868 0.104 0.000 1.184 121 T HN 1.518 nan 8.240 nan 0.000 0.522 122 G N -0.032 108.937 108.800 0.281 0.000 2.598 122 G HA2 -0.058 3.897 3.960 -0.007 0.000 0.244 122 G HA3 -0.058 3.897 3.960 -0.007 0.000 0.244 122 G C -0.699 174.386 174.900 0.309 0.000 1.302 122 G CA -0.360 44.879 45.100 0.231 0.000 0.903 122 G HN 1.541 nan 8.290 nan 0.000 0.575 123 V N 2.606 122.557 119.914 0.060 0.000 2.370 123 V HA 0.668 4.784 4.120 -0.007 0.000 0.283 123 V C 0.101 176.065 176.094 -0.216 0.000 1.023 123 V CA -0.345 61.961 62.300 0.009 0.000 0.857 123 V CB 1.214 33.006 31.823 -0.052 0.000 0.985 123 V HN 0.801 nan 8.190 nan 0.000 0.443 124 H N 1.637 120.817 119.070 0.184 0.000 2.930 124 H HA 0.351 4.903 4.556 -0.008 0.000 0.371 124 H C -1.231 174.199 175.328 0.169 0.000 1.169 124 H CA -0.945 55.198 56.048 0.158 0.000 1.157 124 H CB 2.391 32.239 29.762 0.143 0.000 1.789 124 H HN 0.552 nan 8.280 nan 0.000 0.547 125 D N 1.444 121.984 120.400 0.234 0.000 2.400 125 D HA 0.127 4.763 4.640 -0.007 0.000 0.238 125 D C 0.285 176.738 176.300 0.255 0.000 1.157 125 D CA 0.241 54.371 54.000 0.217 0.000 0.889 125 D CB 0.892 41.784 40.800 0.154 0.000 1.199 125 D HN 0.216 nan 8.370 nan 0.000 0.436 126 I N 1.578 122.323 120.570 0.292 0.000 2.465 126 I HA 0.250 4.415 4.170 -0.007 0.000 0.291 126 I C -0.485 175.793 176.117 0.269 0.000 1.014 126 I CA -0.757 60.711 61.300 0.280 0.000 1.093 126 I CB 1.652 39.887 38.000 0.392 0.000 1.267 126 I HN 0.009 nan 8.210 nan 0.000 0.431 127 V N 6.831 126.825 119.914 0.133 0.000 2.409 127 V HA 0.452 4.568 4.120 -0.007 0.000 0.291 127 V C 0.057 176.139 176.094 -0.020 0.000 1.020 127 V CA -0.675 61.680 62.300 0.092 0.000 0.848 127 V CB 2.046 33.895 31.823 0.043 0.000 0.990 127 V HN 0.418 nan 8.190 nan 0.000 0.430 128 L N 5.233 126.456 121.223 0.000 0.000 2.275 128 L HA 0.621 4.957 4.340 -0.007 0.000 0.288 128 L C -0.560 176.148 176.870 -0.270 0.000 1.046 128 L CA -0.653 54.038 54.840 -0.249 0.000 0.805 128 L CB 1.593 43.489 42.059 -0.272 0.000 1.193 128 L HN 0.370 nan 8.230 nan 0.000 0.426 129 V N 3.514 123.178 119.914 -0.417 0.000 2.378 129 V HA 0.399 4.515 4.120 -0.007 0.000 0.288 129 V C -0.358 175.504 176.094 -0.387 0.000 1.016 129 V CA -0.443 61.710 62.300 -0.245 0.000 0.840 129 V CB 1.248 32.986 31.823 -0.141 0.000 0.994 129 V HN 0.374 nan 8.190 nan 0.000 0.431 130 F N 2.402 122.325 119.950 -0.043 0.000 2.404 130 F HA 0.372 4.895 4.527 -0.007 0.000 0.339 130 F C 1.463 177.244 175.800 -0.032 0.000 1.105 130 F CA -0.301 57.678 58.000 -0.036 0.000 1.087 130 F CB 2.137 41.130 39.000 -0.012 0.000 1.143 130 F HN 0.554 nan 8.300 nan 0.000 0.491 131 S N 0.477 116.242 115.700 0.108 0.000 2.556 131 S HA 0.593 5.059 4.470 -0.007 0.000 0.216 131 S C 0.512 175.167 174.600 0.092 0.000 0.970 131 S CA 0.217 58.456 58.200 0.065 0.000 0.912 131 S CB -0.209 62.998 63.200 0.011 0.000 0.790 131 S HN 1.011 nan 8.310 nan 0.000 0.504 132 G N 1.287 110.172 108.800 0.141 0.000 2.320 132 G HA2 0.433 4.388 3.960 -0.007 0.000 0.296 132 G HA3 0.433 4.388 3.960 -0.007 0.000 0.296 132 G C -3.570 171.412 174.900 0.136 0.000 1.306 132 G CA -0.925 44.246 45.100 0.118 0.000 0.836 132 G HN 0.026 nan 8.290 nan 0.000 0.517 133 P HA 0.442 nan 4.420 nan 0.000 0.271 133 P C -0.597 176.860 177.300 0.262 0.000 1.226 133 P CA 0.043 63.208 63.100 0.107 0.000 0.765 133 P CB 1.759 33.510 31.700 0.084 0.000 0.835 134 V N 3.664 123.693 119.914 0.191 0.000 3.048 134 V HA 0.404 4.520 4.120 -0.007 0.000 0.303 134 V C -1.517 174.674 176.094 0.161 0.000 1.214 134 V CA -0.853 61.600 62.300 0.255 0.000 0.984 134 V CB 2.503 34.478 31.823 0.254 0.000 1.054 134 V HN 0.379 nan 8.190 nan 0.000 0.430 135 N N 3.245 122.067 118.700 0.203 0.000 2.421 135 N HA 0.677 5.413 4.740 -0.007 0.000 0.285 135 N C -0.984 174.711 175.510 0.309 0.000 1.027 135 N CA -0.203 52.968 53.050 0.201 0.000 0.918 135 N CB 1.952 40.571 38.487 0.219 0.000 1.152 135 N HN 0.535 nan 8.380 nan 0.000 0.485 136 V N 1.488 121.595 119.914 0.322 0.000 2.487 136 V HA 0.189 4.304 4.120 -0.007 0.000 0.298 136 V C 0.859 177.132 176.094 0.299 0.000 1.028 136 V CA -0.708 61.807 62.300 0.359 0.000 0.860 136 V CB 1.932 33.990 31.823 0.392 0.000 0.991 136 V HN 0.595 nan 8.190 nan 0.000 0.427 137 D N 3.634 124.165 120.400 0.218 0.000 2.290 137 D HA 0.050 4.686 4.640 -0.007 0.000 0.224 137 D C 0.500 176.816 176.300 0.025 0.000 0.967 137 D CA 1.318 55.327 54.000 0.015 0.000 0.893 137 D CB 0.636 41.283 40.800 -0.254 0.000 1.037 137 D HN 0.853 nan 8.370 nan 0.000 0.477 138 N N -2.102 116.618 118.700 0.032 0.000 3.020 138 N HA 0.373 5.109 4.740 -0.007 0.000 0.248 138 N C -1.312 174.179 175.510 -0.031 0.000 1.480 138 N CA -0.736 52.253 53.050 -0.101 0.000 0.874 138 N CB 1.537 39.928 38.487 -0.161 0.000 1.433 138 N HN 0.084 nan 8.380 nan 0.000 0.530 139 F N -1.813 118.024 119.950 -0.189 0.000 2.741 139 F HA 0.818 5.343 4.527 -0.003 0.000 0.313 139 F C -1.759 173.832 175.800 -0.348 0.000 1.153 139 F CA -0.988 56.783 58.000 -0.381 0.000 0.931 139 F CB 1.436 40.127 39.000 -0.516 0.000 1.335 139 F HN 0.569 nan 8.300 nan 0.000 0.460 140 I N 0.829 121.254 120.570 -0.242 0.000 2.908 140 I HA 0.564 4.730 4.170 -0.007 0.000 0.300 140 I C -1.895 174.066 176.117 -0.260 0.000 1.385 140 I CA -0.731 60.486 61.300 -0.137 0.000 1.004 140 I CB 2.205 40.164 38.000 -0.067 0.000 1.309 140 I HN 0.661 nan 8.210 nan 0.000 0.449 141 F N 3.080 123.099 119.950 0.115 0.000 2.440 141 F HA 0.588 5.110 4.527 -0.008 0.000 0.328 141 F C 0.385 176.383 175.800 0.330 0.000 1.070 141 F CA -0.397 57.738 58.000 0.226 0.000 1.011 141 F CB 2.010 41.150 39.000 0.234 0.000 1.226 141 F HN 0.395 nan 8.300 nan 0.000 0.491 142 S N 1.072 117.094 115.700 0.536 0.000 2.482 142 S HA 0.624 5.090 4.470 -0.007 0.000 0.303 142 S C -0.626 174.245 174.600 0.451 0.000 1.091 142 S CA -1.223 57.226 58.200 0.415 0.000 1.057 142 S CB 1.583 64.915 63.200 0.220 0.000 1.031 142 S HN 0.737 nan 8.310 nan 0.000 0.485 143 R N 1.339 121.981 120.500 0.236 0.000 2.594 143 R HA 0.429 4.765 4.340 -0.007 0.000 0.272 143 R C 0.020 176.373 176.300 0.088 0.000 1.074 143 R CA -0.348 55.779 56.100 0.045 0.000 1.105 143 R CB 0.090 30.147 30.300 -0.404 0.000 1.008 143 R HN 0.723 nan 8.270 nan 0.000 0.472 144 S N 1.553 117.310 115.700 0.096 0.000 2.579 144 S HA 0.066 4.532 4.470 -0.007 0.000 0.275 144 S C 0.259 174.872 174.600 0.020 0.000 1.345 144 S CA -0.770 57.470 58.200 0.067 0.000 1.031 144 S CB 1.442 64.683 63.200 0.069 0.000 0.892 144 S HN 0.686 nan 8.310 nan 0.000 0.529 145 S N 0.000 115.713 115.700 0.022 0.000 2.498 145 S HA 0.000 4.466 4.470 -0.007 0.000 0.327 145 S CA 0.000 58.205 58.200 0.009 0.000 1.107 145 S CB 0.000 63.208 63.200 0.013 0.000 0.593 145 S HN 0.000 nan 8.310 nan 0.000 0.517