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 2i2u_1_J DATA FIRST_RESID 5 DATA SEQUENCE RIRIRLKAFD HRLIDQATAE IVETAKRTGA QVRGPIPLPT RKERFTVLIS DATA SEQUENCE PHVNKDARDQ YEIRTHLRLV DIVEPTEKTV DALMRLDLAA GVDVQISL 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.300 176.300 0.000 0.000 0.893 5 R CA 0.000 56.100 56.100 0.000 0.000 0.921 5 R CB 0.000 30.300 30.300 0.000 0.000 0.687 6 I N 1.484 122.054 120.570 0.000 0.000 2.649 6 I HA 0.390 4.560 4.170 -0.000 0.000 0.289 6 I C -1.559 174.558 176.117 -0.000 0.000 1.222 6 I CA -0.734 60.566 61.300 -0.000 0.000 1.046 6 I CB 2.334 40.333 38.000 -0.001 0.000 1.272 6 I HN 0.103 nan 8.210 nan 0.000 0.425 7 R N 7.016 127.516 120.500 -0.000 0.000 2.522 7 R HA 0.582 4.922 4.340 -0.000 0.000 0.283 7 R C -1.413 174.886 176.300 -0.001 0.000 1.074 7 R CA -0.590 55.510 56.100 0.000 0.000 0.925 7 R CB 1.775 32.076 30.300 0.001 0.000 1.205 7 R HN 0.658 nan 8.270 nan 0.000 0.436 8 I N 1.902 122.471 120.570 -0.001 0.000 2.307 8 I HA 0.453 4.623 4.170 -0.000 0.000 0.287 8 I C -0.273 175.843 176.117 -0.002 0.000 1.054 8 I CA -0.807 60.491 61.300 -0.003 0.000 1.218 8 I CB 1.063 39.060 38.000 -0.004 0.000 1.398 8 I HN 0.339 nan 8.210 nan 0.000 0.475 9 R N 7.336 127.835 120.500 -0.002 0.000 2.210 9 R HA 0.495 4.835 4.340 -0.000 0.000 0.338 9 R C -0.909 175.389 176.300 -0.003 0.000 1.062 9 R CA -0.521 55.579 56.100 0.000 0.000 0.902 9 R CB 0.682 30.982 30.300 0.001 0.000 1.050 9 R HN 0.686 nan 8.270 nan 0.000 0.461 10 L N 3.760 124.984 121.223 0.003 0.000 2.259 10 L HA 0.426 4.766 4.340 -0.000 0.000 0.288 10 L C -0.069 176.810 176.870 0.014 0.000 1.051 10 L CA -0.565 54.276 54.840 0.002 0.000 0.824 10 L CB 0.234 42.296 42.059 0.005 0.000 1.206 10 L HN 0.530 nan 8.230 nan 0.000 0.429 11 K N 2.677 123.074 120.400 -0.004 0.000 2.637 11 K HA 0.906 5.226 4.320 -0.000 0.000 0.248 11 K C -1.294 175.266 176.600 -0.067 0.000 0.971 11 K CA -0.572 55.715 56.287 0.000 0.000 0.858 11 K CB 2.408 34.905 32.500 -0.005 0.000 1.170 11 K HN 0.571 nan 8.250 nan 0.000 0.443 12 A N 2.629 125.430 122.820 -0.031 0.000 2.593 12 A HA 0.662 4.982 4.320 -0.000 0.000 0.290 12 A C -0.344 177.223 177.584 -0.028 0.000 1.126 12 A CA -1.077 50.854 52.037 -0.176 0.000 0.695 12 A CB 0.431 19.358 19.000 -0.122 0.000 1.290 12 A HN 0.604 nan 8.150 nan 0.000 0.414 13 F N 0.184 120.140 119.950 0.010 0.000 2.009 13 F HA -0.026 4.501 4.527 -0.000 0.000 0.293 13 F C 1.228 177.084 175.800 0.094 0.000 1.156 13 F CA 0.910 58.880 58.000 -0.050 0.000 1.168 13 F CB -0.113 38.869 39.000 -0.029 0.000 0.981 13 F HN 0.646 nan 8.300 nan 0.000 0.475 14 D N 0.447 121.050 120.400 0.339 0.000 2.382 14 D HA -0.095 4.545 4.640 -0.000 0.000 0.259 14 D C 1.202 177.670 176.300 0.280 0.000 1.224 14 D CA 0.107 54.275 54.000 0.280 0.000 0.894 14 D CB 0.217 41.103 40.800 0.142 0.000 1.127 14 D HN 0.346 nan 8.370 nan 0.000 0.487 15 H N 4.455 123.660 119.070 0.224 0.000 2.502 15 H HA 0.037 4.593 4.556 -0.000 0.000 0.283 15 H C 0.588 175.874 175.328 -0.071 0.000 1.015 15 H CA 0.235 56.204 56.048 -0.133 0.000 1.298 15 H CB 0.182 29.605 29.762 -0.566 0.000 1.411 15 H HN 0.272 nan 8.280 nan 0.000 0.556 16 R N 1.318 121.381 120.500 -0.728 0.000 4.218 16 R HA 0.037 4.377 4.340 -0.000 0.000 0.208 16 R C 0.667 176.816 176.300 -0.252 0.000 2.100 16 R CA 0.108 55.854 56.100 -0.590 0.000 1.727 16 R CB -0.425 29.666 30.300 -0.349 0.000 1.186 16 R HN 0.496 nan 8.270 nan 0.000 0.645 17 L N -1.371 119.737 121.223 -0.191 0.000 1.537 17 L HA 0.052 4.392 4.340 -0.000 0.000 0.162 17 L C 1.260 178.090 176.870 -0.067 0.000 1.295 17 L CA 0.321 55.103 54.840 -0.096 0.000 1.245 17 L CB -0.739 41.285 42.059 -0.058 0.000 2.567 17 L HN 0.141 nan 8.230 nan 0.000 0.494 18 I N 1.148 121.691 120.570 -0.046 0.000 2.567 18 I HA -0.274 3.896 4.170 -0.000 0.000 0.257 18 I C 1.145 177.244 176.117 -0.029 0.000 1.184 18 I CA 2.245 63.535 61.300 -0.017 0.000 1.451 18 I CB 0.175 38.197 38.000 0.037 0.000 1.089 18 I HN 0.403 nan 8.210 nan 0.000 0.441 19 D N -0.675 119.692 120.400 -0.055 0.000 2.338 19 D HA -0.121 4.519 4.640 -0.000 0.000 0.208 19 D C 1.945 178.220 176.300 -0.042 0.000 0.997 19 D CA 0.274 54.250 54.000 -0.039 0.000 0.880 19 D CB 0.084 40.871 40.800 -0.022 0.000 0.980 19 D HN 0.355 nan 8.370 nan 0.000 0.509 20 Q N 0.904 120.667 119.800 -0.063 0.000 2.019 20 Q HA 0.136 4.476 4.340 -0.000 0.000 0.195 20 Q C 0.898 176.875 176.000 -0.039 0.000 0.981 20 Q CA 0.575 56.347 55.803 -0.052 0.000 0.832 20 Q CB -0.142 28.554 28.738 -0.069 0.000 0.902 20 Q HN 0.149 nan 8.270 nan 0.000 0.461 21 A N 1.293 124.089 122.820 -0.041 0.000 2.711 21 A HA 0.051 4.371 4.320 -0.000 0.000 0.242 21 A C 0.932 178.501 177.584 -0.026 0.000 1.607 21 A CA 0.982 53.000 52.037 -0.031 0.000 1.370 21 A CB -0.858 18.123 19.000 -0.032 0.000 0.934 21 A HN 0.479 nan 8.150 nan 0.000 0.628 22 T N -2.435 112.105 114.554 -0.023 0.000 3.004 22 T HA 0.352 4.702 4.350 -0.000 0.000 0.266 22 T C 1.597 176.288 174.700 -0.014 0.000 0.986 22 T CA 0.999 63.089 62.100 -0.018 0.000 0.902 22 T CB -0.148 68.710 68.868 -0.016 0.000 1.118 22 T HN 0.529 nan 8.240 nan 0.000 0.522 23 A N 0.953 123.764 122.820 -0.015 0.000 2.066 23 A HA 0.132 4.452 4.320 -0.000 0.000 0.218 23 A C 1.844 179.421 177.584 -0.011 0.000 1.157 23 A CA 1.073 53.103 52.037 -0.012 0.000 0.670 23 A CB -0.385 18.607 19.000 -0.013 0.000 0.804 23 A HN 0.453 nan 8.150 nan 0.000 0.453 24 E N -0.328 119.864 120.200 -0.012 0.000 2.515 24 E HA -0.031 4.319 4.350 -0.000 0.000 0.201 24 E C 1.148 177.742 176.600 -0.010 0.000 1.071 24 E CA 0.776 57.170 56.400 -0.011 0.000 0.880 24 E CB -0.229 29.463 29.700 -0.013 0.000 0.828 24 E HN 0.823 nan 8.360 nan 0.000 0.540 25 I N -2.603 117.961 120.570 -0.010 0.000 4.471 25 I HA 0.034 4.204 4.170 -0.000 0.000 0.326 25 I C 1.260 177.373 176.117 -0.007 0.000 1.300 25 I CA 0.094 61.389 61.300 -0.008 0.000 1.237 25 I CB 0.568 38.562 38.000 -0.009 0.000 1.195 25 I HN -0.106 nan 8.210 nan 0.000 0.427 26 V N 0.141 120.051 119.914 -0.007 0.000 2.735 26 V HA 0.037 4.157 4.120 -0.000 0.000 0.234 26 V C 2.298 178.389 176.094 -0.006 0.000 1.121 26 V CA 0.857 63.154 62.300 -0.006 0.000 1.160 26 V CB -0.392 31.427 31.823 -0.006 0.000 0.908 26 V HN 0.263 nan 8.190 nan 0.000 0.495 27 E N 1.381 121.577 120.200 -0.007 0.000 2.013 27 E HA -0.289 4.061 4.350 -0.000 0.000 0.202 27 E C 2.122 178.719 176.600 -0.006 0.000 1.018 27 E CA 2.738 59.135 56.400 -0.006 0.000 0.834 27 E CB -0.646 29.050 29.700 -0.007 0.000 0.770 27 E HN 0.503 nan 8.360 nan 0.000 0.459 28 T N 1.245 115.795 114.554 -0.006 0.000 2.822 28 T HA -0.115 4.235 4.350 -0.000 0.000 0.270 28 T C 1.751 176.448 174.700 -0.005 0.000 1.064 28 T CA 1.500 63.597 62.100 -0.006 0.000 1.131 28 T CB -0.463 68.401 68.868 -0.006 0.000 0.858 28 T HN 0.414 nan 8.240 nan 0.000 0.483 29 A N 2.051 124.868 122.820 -0.005 0.000 2.194 29 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 29 A C 2.120 179.701 177.584 -0.004 0.000 1.162 29 A CA 1.808 53.843 52.037 -0.004 0.000 0.674 29 A CB -0.545 18.452 19.000 -0.004 0.000 0.789 29 A HN 0.792 nan 8.150 nan 0.000 0.470 30 K N -0.190 120.208 120.400 -0.004 0.000 1.984 30 K HA -0.113 4.207 4.320 -0.000 0.000 0.209 30 K C 0.425 177.023 176.600 -0.003 0.000 1.046 30 K CA 1.058 57.343 56.287 -0.003 0.000 0.934 30 K CB -0.297 32.201 32.500 -0.003 0.000 0.717 30 K HN 0.231 nan 8.250 nan 0.000 0.438 31 R N 1.162 121.660 120.500 -0.003 0.000 3.247 31 R HA 0.103 4.443 4.340 -0.000 0.000 0.212 31 R C -0.030 176.268 176.300 -0.003 0.000 1.604 31 R CA 0.603 56.702 56.100 -0.003 0.000 1.279 31 R CB 0.122 30.420 30.300 -0.003 0.000 1.277 31 R HN 0.552 nan 8.270 nan 0.000 0.669 32 T N -2.019 112.533 114.554 -0.003 0.000 4.617 32 T HA 0.063 4.413 4.350 -0.000 0.000 0.289 32 T C -0.163 174.536 174.700 -0.002 0.000 1.002 32 T CA 0.267 62.365 62.100 -0.002 0.000 0.632 32 T CB -0.563 68.303 68.868 -0.003 0.000 0.943 32 T HN 0.595 nan 8.240 nan 0.000 0.705 33 G N 0.310 109.109 108.800 -0.002 0.000 2.733 33 G HA2 0.647 4.607 3.960 -0.000 0.000 0.297 33 G HA3 0.647 4.607 3.960 -0.000 0.000 0.297 33 G C -0.498 174.401 174.900 -0.002 0.000 1.422 33 G CA 0.148 45.247 45.100 -0.002 0.000 0.942 33 G HN 0.638 nan 8.290 nan 0.000 0.510 34 A N 0.471 123.290 122.820 -0.001 0.000 3.168 34 A HA 0.619 4.939 4.320 -0.000 0.000 0.260 34 A C 0.469 178.052 177.584 -0.001 0.000 1.598 34 A CA 0.171 52.207 52.037 -0.001 0.000 1.285 34 A CB 0.239 19.238 19.000 -0.001 0.000 1.149 34 A HN 0.733 nan 8.150 nan 0.000 0.630 35 Q N -0.672 119.127 119.800 -0.001 0.000 1.523 35 Q HA 0.249 4.589 4.340 -0.000 0.000 0.146 35 Q C -0.488 175.512 176.000 -0.001 0.000 0.408 35 Q CA 1.103 56.906 55.803 -0.001 0.000 0.722 35 Q CB 0.422 29.159 28.738 -0.001 0.000 0.736 35 Q HN 0.801 nan 8.270 nan 0.000 0.153 36 V N 2.554 122.467 119.914 -0.002 0.000 5.979 36 V HA -0.220 3.900 4.120 -0.000 0.000 0.296 36 V C -0.744 175.350 176.094 -0.001 0.000 0.582 36 V CA 1.114 63.413 62.300 -0.002 0.000 0.932 36 V CB -1.757 30.064 31.823 -0.002 0.000 1.005 36 V HN 0.384 nan 8.190 nan 0.000 0.511 37 R N 2.119 122.618 120.500 -0.001 0.000 2.491 37 R HA 0.460 4.800 4.340 -0.000 0.000 0.283 37 R C 1.141 177.441 176.300 -0.000 0.000 1.072 37 R CA 0.264 56.364 56.100 -0.000 0.000 1.048 37 R CB 0.628 30.928 30.300 0.000 0.000 0.983 37 R HN 0.841 nan 8.270 nan 0.000 0.450 38 G N 4.151 112.951 108.800 -0.000 0.000 2.368 38 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.233 38 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.233 38 G C -1.940 172.960 174.900 0.001 0.000 1.267 38 G CA -0.803 44.297 45.100 -0.000 0.000 0.873 38 G HN 0.432 nan 8.290 nan 0.000 0.539 39 P HA 0.104 nan 4.420 nan 0.000 0.268 39 P C 0.217 177.520 177.300 0.004 0.000 1.282 39 P CA -0.002 63.099 63.100 0.001 0.000 0.880 39 P CB 0.316 32.016 31.700 -0.000 0.000 0.971 40 I N 7.357 127.930 120.570 0.006 0.000 2.587 40 I HA 0.007 4.177 4.170 -0.000 0.000 0.284 40 I C -0.594 175.530 176.117 0.012 0.000 1.134 40 I CA -1.607 59.698 61.300 0.008 0.000 1.410 40 I CB 0.504 38.510 38.000 0.009 0.000 1.392 40 I HN 0.221 nan 8.210 nan 0.000 0.545 41 P HA -0.084 nan 4.420 nan 0.000 0.213 41 P C 0.392 177.709 177.300 0.030 0.000 1.170 41 P CA 0.548 63.659 63.100 0.019 0.000 0.889 41 P CB 0.568 32.275 31.700 0.011 0.000 0.782 42 L N -1.582 119.656 121.223 0.025 0.000 0.588 42 L HA -0.118 4.222 4.340 -0.000 0.000 0.356 42 L C -2.109 174.785 176.870 0.039 0.000 0.994 42 L CA 0.241 55.099 54.840 0.029 0.000 1.223 42 L CB -2.167 39.910 42.059 0.030 0.000 0.021 42 L HN 0.161 nan 8.230 nan 0.000 0.092 43 P HA 0.131 nan 4.420 nan 0.000 0.271 43 P C -0.873 176.463 177.300 0.061 0.000 1.233 43 P CA -0.141 62.984 63.100 0.042 0.000 0.789 43 P CB 0.303 32.020 31.700 0.030 0.000 0.951 44 T N 1.506 116.100 114.554 0.066 0.000 2.756 44 T HA 0.257 4.607 4.350 -0.000 0.000 0.290 44 T C 0.481 175.191 174.700 0.018 0.000 0.985 44 T CA -0.434 61.708 62.100 0.070 0.000 0.955 44 T CB 0.308 69.253 68.868 0.129 0.000 0.930 44 T HN 0.324 nan 8.240 nan 0.000 0.451 45 R N 4.020 124.525 120.500 0.008 0.000 3.247 45 R HA 0.109 4.449 4.340 -0.000 0.000 0.212 45 R C 0.512 176.800 176.300 -0.019 0.000 1.604 45 R CA -0.318 55.786 56.100 0.007 0.000 1.279 45 R CB -0.311 30.006 30.300 0.027 0.000 1.277 45 R HN 0.553 nan 8.270 nan 0.000 0.669 46 K N 1.125 121.503 120.400 -0.037 0.000 2.087 46 K HA 0.330 4.650 4.320 -0.000 0.000 0.255 46 K C -0.532 176.024 176.600 -0.074 0.000 0.988 46 K CA -0.875 55.368 56.287 -0.074 0.000 0.915 46 K CB 1.411 33.868 32.500 -0.071 0.000 1.043 46 K HN 0.130 nan 8.250 nan 0.000 0.457 47 E N 0.824 120.939 120.200 -0.142 0.000 2.431 47 E HA 0.446 4.796 4.350 -0.000 0.000 0.268 47 E C -0.968 175.439 176.600 -0.321 0.000 0.953 47 E CA -0.905 55.376 56.400 -0.197 0.000 0.810 47 E CB 2.023 31.577 29.700 -0.243 0.000 1.369 47 E HN 0.735 nan 8.360 nan 0.000 0.440 48 R N 0.257 120.484 120.500 -0.454 0.000 2.979 48 R HA 0.300 4.640 4.340 -0.000 0.000 0.245 48 R C -1.890 174.272 176.300 -0.230 0.000 1.104 48 R CA -0.430 55.424 56.100 -0.409 0.000 1.056 48 R CB -0.839 29.373 30.300 -0.146 0.000 1.265 48 R HN 0.329 nan 8.270 nan 0.000 0.470 49 F N 0.509 120.472 119.950 0.022 0.000 2.746 49 F HA 0.818 5.345 4.527 0.000 0.000 0.378 49 F C 0.280 176.058 175.800 -0.038 0.000 1.165 49 F CA -1.192 56.805 58.000 -0.005 0.000 1.089 49 F CB 1.392 40.391 39.000 -0.002 0.000 1.439 49 F HN 0.489 nan 8.300 nan 0.000 0.516 50 T N 0.915 115.569 114.554 0.166 0.000 3.011 50 T HA 0.567 4.917 4.350 -0.000 0.000 0.303 50 T C -1.625 173.054 174.700 -0.036 0.000 0.997 50 T CA -0.558 61.550 62.100 0.012 0.000 1.007 50 T CB 1.592 70.466 68.868 0.009 0.000 1.017 50 T HN 0.556 nan 8.240 nan 0.000 0.443 51 V N 4.288 124.128 119.914 -0.123 0.000 2.760 51 V HA 0.550 4.670 4.120 -0.000 0.000 0.309 51 V C -1.214 174.806 176.094 -0.123 0.000 1.077 51 V CA -1.193 61.035 62.300 -0.119 0.000 0.910 51 V CB 1.547 33.287 31.823 -0.139 0.000 1.008 51 V HN 0.800 nan 8.190 nan 0.000 0.424 52 L N 6.640 127.816 121.223 -0.078 0.000 2.534 52 L HA 0.216 4.556 4.340 -0.000 0.000 0.271 52 L C 1.120 177.954 176.870 -0.060 0.000 1.178 52 L CA 1.041 55.844 54.840 -0.062 0.000 0.907 52 L CB 0.075 42.108 42.059 -0.044 0.000 1.164 52 L HN 0.714 nan 8.230 nan 0.000 0.482 53 I N 0.794 121.330 120.570 -0.057 0.000 3.578 53 I HA 0.033 4.203 4.170 -0.000 0.000 0.295 53 I C 0.914 177.024 176.117 -0.011 0.000 1.280 53 I CA 0.261 61.538 61.300 -0.039 0.000 1.347 53 I CB 0.302 38.279 38.000 -0.038 0.000 1.051 53 I HN 0.644 nan 8.210 nan 0.000 0.460 54 S N 3.069 118.763 115.700 -0.010 0.000 2.429 54 S HA 0.441 4.911 4.470 -0.000 0.000 0.302 54 S C -2.339 172.274 174.600 0.021 0.000 1.115 54 S CA -1.550 56.655 58.200 0.007 0.000 1.095 54 S CB 0.783 63.985 63.200 0.004 0.000 0.987 54 S HN 0.093 nan 8.310 nan 0.000 0.474 55 P HA 0.141 nan 4.420 nan 0.000 0.275 55 P C -0.390 176.997 177.300 0.145 0.000 1.276 55 P CA 0.413 63.552 63.100 0.066 0.000 0.782 55 P CB -0.197 31.533 31.700 0.051 0.000 0.851 56 H N 1.997 121.062 119.070 -0.008 0.000 3.897 56 H HA -0.183 4.373 4.556 -0.000 0.000 0.298 56 H C -0.651 174.672 175.328 -0.008 0.000 0.767 56 H CA 0.718 56.762 56.048 -0.008 0.000 0.870 56 H CB -0.984 28.774 29.762 -0.006 0.000 1.357 56 H HN 0.449 nan 8.280 nan 0.000 0.324 57 V N 5.451 125.148 119.914 -0.362 0.000 3.615 57 V HA -0.265 3.855 4.120 -0.000 0.000 0.516 57 V C 0.059 176.102 176.094 -0.084 0.000 0.682 57 V CA 1.032 63.189 62.300 -0.238 0.000 2.071 57 V CB -0.166 31.556 31.823 -0.169 0.000 2.489 57 V HN 1.441 nan 8.190 nan 0.000 0.512 58 N N 1.443 120.105 118.700 -0.064 0.000 2.923 58 N HA -0.104 4.636 4.740 -0.000 0.000 0.266 58 N C 0.253 175.739 175.510 -0.040 0.000 1.595 58 N CA 0.913 53.941 53.050 -0.036 0.000 1.455 58 N CB -0.385 38.092 38.487 -0.017 0.000 0.816 58 N HN 0.903 nan 8.380 nan 0.000 0.485 59 K N 1.319 121.697 120.400 -0.037 0.000 2.044 59 K HA 0.008 4.328 4.320 -0.000 0.000 0.204 59 K C 0.592 177.174 176.600 -0.029 0.000 1.045 59 K CA 0.720 56.986 56.287 -0.035 0.000 0.951 59 K CB 0.157 32.637 32.500 -0.033 0.000 0.738 59 K HN 0.326 nan 8.250 nan 0.000 0.443 60 D N 1.424 121.810 120.400 -0.023 0.000 2.384 60 D HA -0.089 4.551 4.640 -0.000 0.000 0.222 60 D C 1.322 177.609 176.300 -0.020 0.000 0.976 60 D CA 0.571 54.560 54.000 -0.019 0.000 0.915 60 D CB 0.158 40.950 40.800 -0.014 0.000 0.896 60 D HN 0.322 nan 8.370 nan 0.000 0.523 61 A N 1.120 123.926 122.820 -0.023 0.000 2.213 61 A HA -0.061 4.259 4.320 -0.000 0.000 0.192 61 A C 0.993 178.556 177.584 -0.035 0.000 1.296 61 A CA 0.733 52.755 52.037 -0.024 0.000 0.703 61 A CB 0.006 18.991 19.000 -0.023 0.000 0.941 61 A HN 0.124 nan 8.150 nan 0.000 0.517 62 R N -1.331 119.140 120.500 -0.048 0.000 3.777 62 R HA -0.140 4.199 4.340 -0.000 0.000 0.525 62 R C -1.111 175.133 176.300 -0.093 0.000 0.241 62 R CA 1.200 57.257 56.100 -0.071 0.000 1.635 62 R CB -1.451 28.815 30.300 -0.057 0.000 1.033 62 R HN 0.913 nan 8.270 nan 0.000 0.552 63 D N -0.187 120.125 120.400 -0.146 0.000 2.745 63 D HA 0.169 4.809 4.640 -0.000 0.000 0.221 63 D C -1.278 174.881 176.300 -0.234 0.000 1.237 63 D CA -0.405 53.482 54.000 -0.189 0.000 0.781 63 D CB 1.026 41.653 40.800 -0.288 0.000 1.575 63 D HN 0.237 nan 8.370 nan 0.000 0.482 64 Q N 2.493 122.231 119.800 -0.103 0.000 2.340 64 Q HA 0.348 4.688 4.340 -0.000 0.000 0.259 64 Q C -0.688 175.408 176.000 0.161 0.000 0.964 64 Q CA -0.255 55.536 55.803 -0.020 0.000 0.900 64 Q CB 1.552 30.299 28.738 0.015 0.000 1.228 64 Q HN 0.484 nan 8.270 nan 0.000 0.449 65 Y N 0.370 120.645 120.300 -0.042 0.000 2.528 65 Y HA 0.480 5.030 4.550 0.000 0.000 0.335 65 Y C 0.509 176.286 175.900 -0.205 0.000 1.093 65 Y CA -0.836 57.206 58.100 -0.095 0.000 1.134 65 Y CB 2.548 40.969 38.460 -0.065 0.000 1.253 65 Y HN 0.568 nan 8.280 nan 0.000 0.478 66 E N 1.385 121.536 120.200 -0.081 0.000 2.445 66 E HA 0.638 4.988 4.350 -0.000 0.000 0.273 66 E C -1.757 174.678 176.600 -0.274 0.000 0.961 66 E CA -0.965 55.308 56.400 -0.212 0.000 0.807 66 E CB 3.159 32.782 29.700 -0.129 0.000 1.362 66 E HN 0.596 nan 8.360 nan 0.000 0.453 67 I N 2.524 122.919 120.570 -0.292 0.000 2.495 67 I HA 0.125 4.295 4.170 -0.000 0.000 0.251 67 I C -1.111 174.843 176.117 -0.270 0.000 1.339 67 I CA -0.303 60.803 61.300 -0.323 0.000 1.181 67 I CB 0.150 37.891 38.000 -0.432 0.000 1.539 67 I HN 0.537 nan 8.210 nan 0.000 0.458 68 R N 3.536 123.921 120.500 -0.192 0.000 2.615 68 R HA 0.659 4.999 4.340 -0.000 0.000 0.270 68 R C -0.917 175.286 176.300 -0.161 0.000 1.081 68 R CA -0.381 55.610 56.100 -0.180 0.000 1.154 68 R CB 0.744 30.934 30.300 -0.183 0.000 1.063 68 R HN 0.413 nan 8.270 nan 0.000 0.519 69 T N 2.072 116.513 114.554 -0.188 0.000 3.201 69 T HA 0.157 4.507 4.350 -0.000 0.000 0.338 69 T C -0.714 173.898 174.700 -0.147 0.000 1.095 69 T CA -0.733 61.327 62.100 -0.066 0.000 1.426 69 T CB -0.135 68.837 68.868 0.174 0.000 0.956 69 T HN 0.514 nan 8.240 nan 0.000 0.551 70 H N 1.787 120.914 119.070 0.094 0.000 2.998 70 H HA 0.219 4.775 4.556 -0.000 0.000 0.353 70 H C -0.063 175.288 175.328 0.037 0.000 1.099 70 H CA -0.300 55.782 56.048 0.057 0.000 1.393 70 H CB 0.993 30.793 29.762 0.062 0.000 1.343 70 H HN 0.364 nan 8.280 nan 0.000 0.609 71 L N 2.952 124.259 121.223 0.140 0.000 2.492 71 L HA 0.270 4.610 4.340 -0.000 0.000 0.258 71 L C -0.363 176.544 176.870 0.062 0.000 1.028 71 L CA -0.669 54.217 54.840 0.076 0.000 0.900 71 L CB 0.452 42.541 42.059 0.050 0.000 1.191 71 L HN 0.406 nan 8.230 nan 0.000 0.459 72 R N 2.788 123.320 120.500 0.054 0.000 2.611 72 R HA 0.502 4.842 4.340 -0.000 0.000 0.243 72 R C 0.178 176.491 176.300 0.022 0.000 1.260 72 R CA -0.444 55.676 56.100 0.035 0.000 1.095 72 R CB 0.231 30.547 30.300 0.027 0.000 1.259 72 R HN 0.753 nan 8.270 nan 0.000 0.575 73 L N -1.571 119.661 121.223 0.015 0.000 2.304 73 L HA -0.023 4.317 4.340 -0.000 0.000 0.247 73 L C 0.864 177.737 176.870 0.006 0.000 1.110 73 L CA 0.312 55.158 54.840 0.010 0.000 1.249 73 L CB 0.132 42.198 42.059 0.011 0.000 2.495 73 L HN 0.382 nan 8.230 nan 0.000 0.543 74 V N -0.173 119.744 119.914 0.006 0.000 0.595 74 V HA -0.454 3.666 4.120 -0.000 0.000 0.092 74 V C 0.451 176.546 176.094 0.002 0.000 1.786 74 V CA 2.100 64.402 62.300 0.003 0.000 3.384 74 V CB -1.473 30.350 31.823 0.001 0.000 0.670 74 V HN 0.865 nan 8.190 nan 0.000 0.691 75 D N -0.010 120.391 120.400 0.002 0.000 4.201 75 D HA -0.163 4.477 4.640 -0.000 0.000 0.238 75 D C -0.798 175.503 176.300 0.001 0.000 1.070 75 D CA 1.116 55.117 54.000 0.002 0.000 1.208 75 D CB -0.712 40.090 40.800 0.003 0.000 0.825 75 D HN 0.737 nan 8.370 nan 0.000 0.404 76 I N 3.772 124.341 120.570 -0.000 0.000 2.418 76 I HA 0.380 4.550 4.170 -0.000 0.000 0.287 76 I C 1.113 177.230 176.117 -0.001 0.000 1.008 76 I CA -1.096 60.204 61.300 -0.001 0.000 1.104 76 I CB 1.564 39.564 38.000 -0.001 0.000 1.264 76 I HN 0.129 nan 8.210 nan 0.000 0.438 77 V N 3.718 123.631 119.914 -0.000 0.000 5.941 77 V HA 0.281 4.401 4.120 -0.000 0.000 0.274 77 V C 0.331 176.425 176.094 -0.001 0.000 1.530 77 V CA -0.476 61.824 62.300 -0.000 0.000 0.633 77 V CB -0.117 31.706 31.823 -0.000 0.000 1.404 77 V HN 0.785 nan 8.190 nan 0.000 0.383 78 E N 0.260 120.460 120.200 -0.001 0.000 2.199 78 E HA -0.151 4.199 4.350 -0.000 0.000 0.208 78 E C -2.274 174.325 176.600 -0.001 0.000 1.310 78 E CA 0.441 56.840 56.400 -0.001 0.000 0.709 78 E CB -1.836 27.863 29.700 -0.001 0.000 1.127 78 E HN 0.624 nan 8.360 nan 0.000 0.354 79 P HA 0.310 nan 4.420 nan 0.000 0.278 79 P C -0.117 177.182 177.300 -0.001 0.000 1.266 79 P CA -0.293 62.806 63.100 -0.001 0.000 0.807 79 P CB 1.542 33.241 31.700 -0.001 0.000 1.094 80 T N -3.632 110.921 114.554 -0.002 0.000 2.787 80 T HA 0.274 4.624 4.350 -0.000 0.000 0.297 80 T C 0.544 175.243 174.700 -0.002 0.000 1.221 80 T CA -0.632 61.467 62.100 -0.002 0.000 1.006 80 T CB 0.912 69.779 68.868 -0.002 0.000 1.328 80 T HN 0.165 nan 8.240 nan 0.000 0.509 81 E N 0.086 120.285 120.200 -0.002 0.000 2.526 81 E HA 0.081 4.431 4.350 -0.000 0.000 0.198 81 E C 0.553 177.152 176.600 -0.002 0.000 1.091 81 E CA 0.484 56.883 56.400 -0.002 0.000 0.880 81 E CB -0.050 29.649 29.700 -0.001 0.000 0.873 81 E HN 0.547 nan 8.360 nan 0.000 0.527 82 K N -2.068 118.331 120.400 -0.002 0.000 2.474 82 K HA 0.145 4.465 4.320 -0.000 0.000 0.204 82 K C 1.775 178.374 176.600 -0.003 0.000 1.220 82 K CA 0.303 56.589 56.287 -0.002 0.000 0.966 82 K CB -0.008 32.491 32.500 -0.002 0.000 1.049 82 K HN -0.138 nan 8.250 nan 0.000 0.554 83 T N 1.144 115.697 114.554 -0.003 0.000 2.881 83 T HA -0.098 4.252 4.350 -0.000 0.000 0.270 83 T C 1.839 176.537 174.700 -0.003 0.000 1.068 83 T CA 1.488 63.586 62.100 -0.003 0.000 1.131 83 T CB -0.305 68.562 68.868 -0.003 0.000 0.871 83 T HN -0.035 nan 8.240 nan 0.000 0.479 84 V N 1.493 121.405 119.914 -0.003 0.000 2.392 84 V HA -0.191 3.929 4.120 -0.000 0.000 0.249 84 V C 2.279 178.371 176.094 -0.004 0.000 1.059 84 V CA 1.399 63.697 62.300 -0.003 0.000 1.051 84 V CB -0.649 31.173 31.823 -0.003 0.000 0.658 84 V HN 0.401 nan 8.190 nan 0.000 0.455 85 D N 1.246 121.644 120.400 -0.003 0.000 2.173 85 D HA -0.210 4.430 4.640 -0.000 0.000 0.205 85 D C 2.165 178.463 176.300 -0.004 0.000 1.002 85 D CA 2.264 56.261 54.000 -0.004 0.000 0.881 85 D CB -0.247 40.551 40.800 -0.004 0.000 1.062 85 D HN 0.436 nan 8.370 nan 0.000 0.459 86 A N 0.907 123.724 122.820 -0.005 0.000 2.186 86 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 86 A C 2.092 179.673 177.584 -0.006 0.000 1.159 86 A CA 0.691 52.725 52.037 -0.006 0.000 0.680 86 A CB -0.410 18.587 19.000 -0.005 0.000 0.787 86 A HN 0.303 nan 8.150 nan 0.000 0.467 87 L N -1.662 119.558 121.223 -0.005 0.000 2.007 87 L HA 0.011 4.351 4.340 -0.000 0.000 0.205 87 L C 2.251 179.118 176.870 -0.006 0.000 1.073 87 L CA 2.303 57.140 54.840 -0.006 0.000 0.744 87 L CB -0.264 41.792 42.059 -0.005 0.000 0.898 87 L HN 0.538 nan 8.230 nan 0.000 0.435 88 M N -1.124 118.472 119.600 -0.006 0.000 2.532 88 M HA 0.104 4.584 4.480 -0.000 0.000 0.244 88 M C 0.624 176.920 176.300 -0.006 0.000 1.390 88 M CA 0.390 55.686 55.300 -0.006 0.000 1.132 88 M CB 0.238 32.835 32.600 -0.005 0.000 1.466 88 M HN 0.057 nan 8.290 nan 0.000 0.550 89 R N 1.271 121.768 120.500 -0.005 0.000 4.518 89 R HA 0.334 4.674 4.340 -0.000 0.000 0.243 89 R C 0.502 176.799 176.300 -0.005 0.000 1.720 89 R CA 0.053 56.150 56.100 -0.005 0.000 1.526 89 R CB 0.264 30.562 30.300 -0.004 0.000 1.425 89 R HN 0.411 nan 8.270 nan 0.000 0.787 90 L N -0.751 120.469 121.223 -0.006 0.000 5.542 90 L HA 0.001 4.341 4.340 -0.000 0.000 0.566 90 L C -1.045 175.820 176.870 -0.007 0.000 0.655 90 L CA 0.058 54.895 54.840 -0.006 0.000 2.390 90 L CB 0.522 42.578 42.059 -0.006 0.000 2.032 90 L HN 0.283 nan 8.230 nan 0.000 0.577 91 D N 2.087 122.482 120.400 -0.008 0.000 2.283 91 D HA 0.408 5.048 4.640 -0.000 0.000 0.248 91 D C 0.550 176.844 176.300 -0.010 0.000 1.072 91 D CA -0.138 53.856 54.000 -0.010 0.000 0.929 91 D CB 2.028 42.821 40.800 -0.011 0.000 1.182 91 D HN 0.337 nan 8.370 nan 0.000 0.433 92 L N -3.516 117.700 121.223 -0.012 0.000 3.695 92 L HA 0.438 4.778 4.340 -0.000 0.000 0.349 92 L C 0.224 177.086 176.870 -0.014 0.000 1.304 92 L CA -0.544 54.289 54.840 -0.011 0.000 1.078 92 L CB 0.319 42.373 42.059 -0.009 0.000 1.440 92 L HN 0.263 nan 8.230 nan 0.000 0.620 93 A N 1.271 124.081 122.820 -0.017 0.000 3.091 93 A HA 0.696 5.016 4.320 -0.000 0.000 0.264 93 A C 1.476 179.045 177.584 -0.025 0.000 1.673 93 A CA 0.388 52.412 52.037 -0.020 0.000 1.362 93 A CB -0.176 18.811 19.000 -0.022 0.000 1.137 93 A HN 0.553 nan 8.150 nan 0.000 0.617 94 A N 0.344 123.150 122.820 -0.023 0.000 2.277 94 A HA 0.208 4.528 4.320 -0.000 0.000 0.208 94 A C 1.946 179.508 177.584 -0.037 0.000 1.202 94 A CA 1.122 53.143 52.037 -0.027 0.000 0.762 94 A CB -0.576 18.413 19.000 -0.019 0.000 0.770 94 A HN 0.851 nan 8.150 nan 0.000 0.487 95 G N -0.777 108.000 108.800 -0.038 0.000 2.421 95 G HA2 0.118 4.078 3.960 -0.000 0.000 0.216 95 G HA3 0.118 4.078 3.960 -0.000 0.000 0.216 95 G C 0.775 175.623 174.900 -0.088 0.000 1.171 95 G CA 1.183 46.254 45.100 -0.047 0.000 0.775 95 G HN 0.809 nan 8.290 nan 0.000 0.543 96 V N 0.316 120.178 119.914 -0.088 0.000 2.581 96 V HA 0.488 4.608 4.120 -0.000 0.000 0.303 96 V C -0.961 175.070 176.094 -0.105 0.000 1.041 96 V CA -1.077 61.148 62.300 -0.125 0.000 0.907 96 V CB 1.751 33.520 31.823 -0.090 0.000 0.994 96 V HN 0.270 nan 8.190 nan 0.000 0.442 97 D N 4.567 124.888 120.400 -0.133 0.000 2.479 97 D HA 0.113 4.753 4.640 -0.000 0.000 0.257 97 D C -0.244 176.021 176.300 -0.057 0.000 1.230 97 D CA 0.402 54.349 54.000 -0.089 0.000 0.912 97 D CB 0.550 41.293 40.800 -0.094 0.000 1.130 97 D HN 0.461 nan 8.370 nan 0.000 0.515 98 V N 5.266 125.155 119.914 -0.041 0.000 2.432 98 V HA 0.271 4.391 4.120 -0.000 0.000 0.275 98 V C 0.270 176.352 176.094 -0.020 0.000 1.043 98 V CA -0.440 61.843 62.300 -0.028 0.000 0.925 98 V CB 1.347 33.156 31.823 -0.024 0.000 0.985 98 V HN 0.541 nan 8.190 nan 0.000 0.466 99 Q N 4.933 124.724 119.800 -0.015 0.000 2.290 99 Q HA 0.495 4.835 4.340 -0.000 0.000 0.269 99 Q C -0.408 175.588 176.000 -0.007 0.000 1.016 99 Q CA -0.305 55.492 55.803 -0.010 0.000 0.754 99 Q CB 2.540 31.273 28.738 -0.008 0.000 1.247 99 Q HN 0.924 nan 8.270 nan 0.000 0.451 100 I N -0.674 119.893 120.570 -0.006 0.000 3.176 100 I HA 0.296 4.466 4.170 -0.000 0.000 0.339 100 I C 0.246 176.361 176.117 -0.003 0.000 1.505 100 I CA -0.542 60.755 61.300 -0.004 0.000 0.969 100 I CB 0.581 38.578 38.000 -0.005 0.000 1.636 100 I HN 0.210 nan 8.210 nan 0.000 0.523 101 S N 2.134 117.833 115.700 -0.002 0.000 2.730 101 S HA 0.785 5.255 4.470 -0.000 0.000 0.284 101 S C 0.092 174.692 174.600 0.000 0.000 1.153 101 S CA -0.791 57.409 58.200 -0.001 0.000 0.995 101 S CB 2.025 65.225 63.200 -0.000 0.000 1.058 101 S HN 0.382 nan 8.310 nan 0.000 0.552 102 L N 0.000 121.223 121.223 0.001 0.000 2.949 102 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 102 L CA 0.000 54.841 54.840 0.001 0.000 0.813 102 L CB 0.000 42.060 42.059 0.001 0.000 0.961 102 L HN 0.000 nan 8.230 nan 0.000 0.502