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 2xzn_1_Z DATA FIRST_RESID 1 DATA SEQUENCE MNSGRANQRS KPMTGLINDK KEKIDAYLPR KCDWSNKLIF SNDQSSVQIA DATA SEQUENCE IAEVGENGQA TGSKTNVVLC GSVRSKGEAH IALENILRER GLYPIQE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.282 176.300 -0.029 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 N N 0.711 119.389 118.700 -0.036 0.000 2.139 2 N HA -0.296 4.444 4.740 -0.000 0.000 0.199 2 N C 1.239 176.731 175.510 -0.029 0.000 1.003 2 N CA 2.303 55.329 53.050 -0.041 0.000 0.892 2 N CB -0.598 37.867 38.487 -0.036 0.000 1.039 2 N HN 0.679 nan 8.380 nan 0.000 0.461 3 S N 0.018 115.706 115.700 -0.020 0.000 2.093 3 S HA -0.350 4.120 4.470 -0.000 0.000 0.478 3 S C 2.192 176.786 174.600 -0.011 0.000 0.965 3 S CA 1.875 60.067 58.200 -0.013 0.000 2.887 3 S CB -1.813 61.381 63.200 -0.009 0.000 2.067 3 S HN 0.646 nan 8.310 nan 0.000 0.521 4 G N 1.878 110.674 108.800 -0.007 0.000 2.469 4 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.220 4 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.220 4 G C 1.561 176.458 174.900 -0.004 0.000 1.136 4 G CA 1.046 46.145 45.100 -0.001 0.000 0.759 4 G HN 0.590 nan 8.290 nan 0.000 0.562 5 R N 0.544 121.035 120.500 -0.015 0.000 2.080 5 R HA -0.092 4.248 4.340 -0.000 0.000 0.236 5 R C 3.052 179.340 176.300 -0.021 0.000 1.137 5 R CA 1.411 57.496 56.100 -0.024 0.000 0.943 5 R CB -0.760 29.506 30.300 -0.057 0.000 0.846 5 R HN 0.367 nan 8.270 nan 0.000 0.431 6 A N 1.710 124.516 122.820 -0.022 0.000 1.940 6 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 6 A C 1.695 179.273 177.584 -0.010 0.000 1.176 6 A CA 1.866 53.892 52.037 -0.018 0.000 0.631 6 A CB -0.722 18.267 19.000 -0.018 0.000 0.814 6 A HN 0.521 nan 8.150 nan 0.000 0.446 7 N N -0.039 118.656 118.700 -0.007 0.000 2.396 7 N HA -0.138 4.602 4.740 -0.000 0.000 0.180 7 N C 1.857 177.367 175.510 -0.000 0.000 1.028 7 N CA 1.046 54.094 53.050 -0.003 0.000 0.893 7 N CB -0.169 38.317 38.487 -0.003 0.000 0.967 7 N HN 0.860 nan 8.380 nan 0.000 0.440 8 Q N 0.978 120.780 119.800 0.002 0.000 2.212 8 Q HA 0.065 4.405 4.340 -0.000 0.000 0.199 8 Q C 1.658 177.661 176.000 0.006 0.000 0.950 8 Q CA 0.576 56.383 55.803 0.007 0.000 0.863 8 Q CB 0.013 28.760 28.738 0.015 0.000 0.944 8 Q HN 0.267 nan 8.270 nan 0.000 0.465 9 R N 0.999 121.501 120.500 0.003 0.000 2.200 9 R HA 0.032 4.372 4.340 -0.000 0.000 0.208 9 R C 2.353 178.653 176.300 -0.000 0.000 1.033 9 R CA 0.691 56.793 56.100 0.003 0.000 1.000 9 R CB -0.124 30.177 30.300 0.000 0.000 0.906 9 R HN 0.314 nan 8.270 nan 0.000 0.462 10 S N 1.356 117.055 115.700 -0.002 0.000 2.402 10 S HA -0.273 4.197 4.470 -0.000 0.000 0.281 10 S C 0.719 175.318 174.600 -0.002 0.000 1.097 10 S CA 1.578 59.776 58.200 -0.003 0.000 1.368 10 S CB -0.049 63.150 63.200 -0.003 0.000 1.255 10 S HN 0.246 nan 8.310 nan 0.000 0.450 11 K N 1.991 122.390 120.400 -0.002 0.000 2.148 11 K HA 0.480 4.800 4.320 -0.000 0.000 0.239 11 K C -2.363 174.236 176.600 -0.003 0.000 1.018 11 K CA -1.783 54.502 56.287 -0.003 0.000 0.923 11 K CB 0.130 32.627 32.500 -0.003 0.000 1.117 11 K HN 0.399 nan 8.250 nan 0.000 0.477 12 P HA 0.036 nan 4.420 nan 0.000 0.274 12 P C -1.089 176.206 177.300 -0.008 0.000 1.231 12 P CA -0.249 62.848 63.100 -0.005 0.000 0.790 12 P CB 0.709 32.406 31.700 -0.004 0.000 0.951 13 M N 2.005 121.599 119.600 -0.011 0.000 2.120 13 M HA 0.253 4.733 4.480 -0.000 0.000 0.354 13 M C -1.005 175.281 176.300 -0.024 0.000 1.287 13 M CA 0.455 55.744 55.300 -0.018 0.000 1.103 13 M CB 0.220 32.808 32.600 -0.021 0.000 1.623 13 M HN 0.240 nan 8.290 nan 0.000 0.471 14 T N 4.290 118.828 114.554 -0.026 0.000 2.949 14 T HA 0.505 4.855 4.350 -0.000 0.000 0.300 14 T C -0.067 174.611 174.700 -0.036 0.000 0.988 14 T CA -0.583 61.500 62.100 -0.029 0.000 0.993 14 T CB 1.374 70.230 68.868 -0.019 0.000 0.984 14 T HN 0.888 nan 8.240 nan 0.000 0.442 15 G N 2.259 111.030 108.800 -0.049 0.000 2.483 15 G HA2 0.447 4.407 3.960 -0.000 0.000 0.248 15 G HA3 0.447 4.407 3.960 -0.000 0.000 0.248 15 G C 0.104 174.980 174.900 -0.039 0.000 1.248 15 G CA -0.546 44.521 45.100 -0.055 0.000 0.838 15 G HN 0.764 nan 8.290 nan 0.000 0.566 16 L N 0.693 121.894 121.223 -0.037 0.000 4.468 16 L HA -0.212 4.128 4.340 -0.000 0.000 0.552 16 L C 0.272 177.130 176.870 -0.020 0.000 0.901 16 L CA 0.656 55.480 54.840 -0.026 0.000 0.566 16 L CB -0.692 41.351 42.059 -0.026 0.000 0.683 16 L HN 0.356 nan 8.230 nan 0.000 1.080 17 I N 4.698 125.258 120.570 -0.016 0.000 2.354 17 I HA 0.358 4.528 4.170 -0.000 0.000 0.292 17 I C 0.491 176.603 176.117 -0.009 0.000 0.989 17 I CA -0.799 60.494 61.300 -0.012 0.000 1.188 17 I CB 1.170 39.163 38.000 -0.011 0.000 1.342 17 I HN 0.655 nan 8.210 nan 0.000 0.457 18 N N 4.390 123.086 118.700 -0.007 0.000 2.448 18 N HA 0.156 4.896 4.740 -0.000 0.000 0.274 18 N C 0.271 175.778 175.510 -0.005 0.000 1.239 18 N CA -0.517 52.529 53.050 -0.006 0.000 0.982 18 N CB 0.756 39.240 38.487 -0.004 0.000 1.199 18 N HN 0.477 nan 8.380 nan 0.000 0.576 19 D N 0.111 120.509 120.400 -0.004 0.000 2.149 19 D HA -0.158 4.482 4.640 -0.000 0.000 0.194 19 D C 0.553 176.851 176.300 -0.003 0.000 1.001 19 D CA 1.473 55.471 54.000 -0.003 0.000 0.849 19 D CB 0.033 40.831 40.800 -0.003 0.000 0.939 19 D HN 0.481 nan 8.370 nan 0.000 0.449 20 K N 1.357 121.755 120.400 -0.002 0.000 2.706 20 K HA 0.003 4.323 4.320 -0.000 0.000 0.217 20 K C 0.490 177.088 176.600 -0.002 0.000 1.019 20 K CA -0.123 56.163 56.287 -0.002 0.000 1.181 20 K CB -0.079 32.420 32.500 -0.001 0.000 0.940 20 K HN 0.076 nan 8.250 nan 0.000 0.491 21 K N 0.751 121.149 120.400 -0.003 0.000 2.938 21 K HA -0.222 4.098 4.320 -0.000 0.000 0.250 21 K C -0.576 176.023 176.600 -0.003 0.000 0.939 21 K CA 0.995 57.280 56.287 -0.003 0.000 0.694 21 K CB -1.459 31.039 32.500 -0.003 0.000 1.267 21 K HN 0.546 nan 8.250 nan 0.000 0.483 22 E N 0.547 120.745 120.200 -0.003 0.000 2.242 22 E HA 0.250 4.600 4.350 -0.000 0.000 0.275 22 E C -0.128 176.470 176.600 -0.004 0.000 1.002 22 E CA -0.684 55.715 56.400 -0.002 0.000 0.841 22 E CB 1.221 30.921 29.700 -0.000 0.000 1.109 22 E HN 0.013 nan 8.360 nan 0.000 0.394 23 K N 1.968 122.366 120.400 -0.003 0.000 2.174 23 K HA 0.306 4.626 4.320 -0.000 0.000 0.275 23 K C 0.419 177.017 176.600 -0.002 0.000 1.015 23 K CA 0.009 56.292 56.287 -0.006 0.000 0.933 23 K CB 0.876 33.373 32.500 -0.005 0.000 1.025 23 K HN 0.489 nan 8.250 nan 0.000 0.463 24 I N -0.473 120.094 120.570 -0.005 0.000 4.398 24 I HA -0.021 4.149 4.170 -0.000 0.000 0.310 24 I C -0.036 176.084 176.117 0.005 0.000 1.232 24 I CA -0.246 61.054 61.300 0.001 0.000 1.312 24 I CB 0.324 38.323 38.000 -0.002 0.000 1.347 24 I HN 0.523 nan 8.210 nan 0.000 0.454 25 D N 3.708 124.102 120.400 -0.011 0.000 2.660 25 D HA -0.035 4.605 4.640 -0.000 0.000 0.253 25 D C 1.414 177.730 176.300 0.027 0.000 1.256 25 D CA 0.701 54.689 54.000 -0.019 0.000 0.914 25 D CB 1.211 41.964 40.800 -0.079 0.000 1.137 25 D HN 0.318 nan 8.370 nan 0.000 0.542 26 A N 4.051 126.922 122.820 0.085 0.000 2.054 26 A HA -0.236 4.084 4.320 -0.000 0.000 0.225 26 A C 0.620 178.356 177.584 0.255 0.000 1.209 26 A CA 1.828 53.958 52.037 0.155 0.000 0.678 26 A CB -0.588 18.523 19.000 0.185 0.000 0.823 26 A HN 0.740 nan 8.150 nan 0.000 0.484 27 Y N -5.171 115.120 120.300 -0.013 0.000 2.573 27 Y HA 0.586 5.136 4.550 -0.000 0.000 0.328 27 Y C -1.343 174.549 175.900 -0.013 0.000 1.170 27 Y CA -2.103 55.990 58.100 -0.011 0.000 1.078 27 Y CB 0.292 38.746 38.460 -0.009 0.000 1.341 27 Y HN -0.042 nan 8.280 nan 0.000 0.459 28 L N 5.784 126.906 121.223 -0.169 0.000 2.259 28 L HA 0.429 4.769 4.340 -0.000 0.000 0.288 28 L C -1.949 174.771 176.870 -0.251 0.000 1.051 28 L CA -1.688 52.994 54.840 -0.263 0.000 0.824 28 L CB 1.025 43.021 42.059 -0.105 0.000 1.206 28 L HN 0.568 nan 8.230 nan 0.000 0.429 29 P HA 0.073 nan 4.420 nan 0.000 0.268 29 P C -0.509 176.766 177.300 -0.042 0.000 1.208 29 P CA -0.256 62.729 63.100 -0.191 0.000 0.777 29 P CB 0.761 32.302 31.700 -0.266 0.000 0.875 30 R N 1.298 121.823 120.500 0.041 0.000 2.594 30 R HA 0.281 4.621 4.340 -0.000 0.000 0.272 30 R C 0.570 176.891 176.300 0.035 0.000 1.074 30 R CA -0.104 56.023 56.100 0.045 0.000 1.105 30 R CB 0.568 30.910 30.300 0.070 0.000 1.008 30 R HN 0.464 nan 8.270 nan 0.000 0.472 31 K N 1.619 122.039 120.400 0.033 0.000 2.292 31 K HA 0.169 4.489 4.320 -0.000 0.000 0.257 31 K C -0.750 175.883 176.600 0.055 0.000 0.940 31 K CA -0.619 55.690 56.287 0.037 0.000 0.811 31 K CB 1.710 34.224 32.500 0.023 0.000 1.120 31 K HN 0.600 nan 8.250 nan 0.000 0.428 32 C N 4.651 123.990 119.300 0.064 0.000 2.633 32 C HA 0.037 4.497 4.460 -0.000 0.000 0.415 32 C C 1.243 176.296 174.990 0.106 0.000 1.393 32 C CA -0.174 58.891 59.018 0.078 0.000 1.700 32 C CB -0.717 27.061 27.740 0.064 0.000 2.541 32 C HN 0.860 nan 8.230 nan 0.000 0.603 33 D N 2.881 123.353 120.400 0.120 0.000 2.144 33 D HA -0.094 4.546 4.640 -0.000 0.000 0.200 33 D C 0.651 177.098 176.300 0.245 0.000 0.978 33 D CA 1.234 55.316 54.000 0.135 0.000 0.833 33 D CB -0.098 40.760 40.800 0.096 0.000 0.961 33 D HN 0.870 nan 8.370 nan 0.000 0.470 34 W N 1.397 122.694 121.300 -0.005 0.000 2.147 34 W HA 0.289 4.949 4.660 -0.000 0.000 0.325 34 W C 0.406 176.920 176.519 -0.008 0.000 0.855 34 W CA -0.150 57.187 57.345 -0.012 0.000 1.642 34 W CB 0.201 29.647 29.460 -0.023 0.000 1.750 34 W HN -0.019 nan 8.180 nan 0.000 0.359 35 S N 1.013 116.969 115.700 0.426 0.000 3.070 35 S HA -0.187 4.283 4.470 -0.000 0.000 0.092 35 S C 0.249 174.911 174.600 0.103 0.000 0.661 35 S CA 0.149 58.382 58.200 0.056 0.000 1.475 35 S CB -1.144 61.978 63.200 -0.129 0.000 0.895 35 S HN 0.483 nan 8.310 nan 0.000 0.321 36 N N 1.946 120.714 118.700 0.113 0.000 2.791 36 N HA -0.134 4.606 4.740 -0.000 0.000 0.250 36 N C -0.541 174.997 175.510 0.047 0.000 1.082 36 N CA 1.401 54.499 53.050 0.080 0.000 0.680 36 N CB -1.045 37.492 38.487 0.083 0.000 0.918 36 N HN 0.991 nan 8.380 nan 0.000 0.555 37 K N 0.618 121.044 120.400 0.043 0.000 2.313 37 K HA 0.563 4.883 4.320 -0.000 0.000 0.235 37 K C -0.246 176.386 176.600 0.052 0.000 1.035 37 K CA -0.673 55.638 56.287 0.041 0.000 0.868 37 K CB 1.042 33.563 32.500 0.036 0.000 1.232 37 K HN 0.162 nan 8.250 nan 0.000 0.459 38 L N 2.635 123.896 121.223 0.064 0.000 2.289 38 L HA 0.351 4.691 4.340 -0.000 0.000 0.285 38 L C -0.226 176.725 176.870 0.135 0.000 1.049 38 L CA -1.140 53.733 54.840 0.055 0.000 0.804 38 L CB 1.096 43.146 42.059 -0.014 0.000 1.195 38 L HN 0.514 nan 8.230 nan 0.000 0.428 39 I N 3.272 123.915 120.570 0.121 0.000 2.379 39 I HA 0.140 4.310 4.170 -0.000 0.000 0.290 39 I C 0.460 176.716 176.117 0.231 0.000 1.063 39 I CA 0.198 61.611 61.300 0.187 0.000 1.351 39 I CB -0.018 38.060 38.000 0.130 0.000 1.410 39 I HN 0.238 nan 8.210 nan 0.000 0.505 40 F N 3.533 123.512 119.950 0.049 0.000 2.743 40 F HA -0.147 4.380 4.527 -0.000 0.000 0.287 40 F C 1.903 177.755 175.800 0.088 0.000 1.181 40 F CA 0.867 58.904 58.000 0.062 0.000 1.305 40 F CB 0.045 39.068 39.000 0.037 0.000 1.115 40 F HN 0.468 nan 8.300 nan 0.000 0.598 41 S N -0.757 115.078 115.700 0.226 0.000 2.511 41 S HA 0.039 4.509 4.470 -0.000 0.000 0.214 41 S C 0.425 175.111 174.600 0.144 0.000 0.997 41 S CA 0.448 58.726 58.200 0.131 0.000 0.908 41 S CB -0.404 62.832 63.200 0.059 0.000 0.803 41 S HN 0.682 nan 8.310 nan 0.000 0.504 42 N N -0.063 118.786 118.700 0.249 0.000 2.471 42 N HA 0.053 4.793 4.740 -0.000 0.000 0.270 42 N C -1.245 174.336 175.510 0.119 0.000 1.490 42 N CA -0.303 52.843 53.050 0.159 0.000 0.850 42 N CB 0.033 38.601 38.487 0.135 0.000 1.411 42 N HN -0.133 nan 8.380 nan 0.000 0.488 43 D N 1.667 122.160 120.400 0.155 0.000 2.367 43 D HA 0.014 4.654 4.640 -0.000 0.000 0.255 43 D C 0.735 177.031 176.300 -0.006 0.000 1.300 43 D CA 0.365 54.368 54.000 0.004 0.000 0.959 43 D CB 0.822 41.673 40.800 0.084 0.000 1.064 43 D HN 0.386 nan 8.370 nan 0.000 0.509 44 Q N 1.413 121.189 119.800 -0.040 0.000 2.002 44 Q HA -0.154 4.186 4.340 -0.000 0.000 0.204 44 Q C 1.623 177.610 176.000 -0.021 0.000 0.988 44 Q CA 1.640 57.429 55.803 -0.023 0.000 0.843 44 Q CB -0.077 28.640 28.738 -0.034 0.000 0.908 44 Q HN 0.471 nan 8.270 nan 0.000 0.420 45 S N 0.674 116.350 115.700 -0.039 0.000 2.720 45 S HA 0.051 4.521 4.470 -0.000 0.000 0.222 45 S C 0.583 175.172 174.600 -0.017 0.000 0.958 45 S CA -0.094 58.088 58.200 -0.029 0.000 0.943 45 S CB -0.181 62.993 63.200 -0.042 0.000 0.779 45 S HN 0.262 nan 8.310 nan 0.000 0.526 46 S N 0.815 116.512 115.700 -0.005 0.000 2.508 46 S HA 0.721 5.191 4.470 -0.000 0.000 0.284 46 S C -0.505 174.110 174.600 0.025 0.000 1.192 46 S CA -0.721 57.487 58.200 0.014 0.000 1.070 46 S CB 1.675 64.895 63.200 0.034 0.000 1.004 46 S HN 0.220 nan 8.310 nan 0.000 0.493 47 V N 2.277 122.209 119.914 0.029 0.000 2.962 47 V HA 0.577 4.697 4.120 -0.000 0.000 0.313 47 V C -1.307 174.811 176.094 0.040 0.000 1.099 47 V CA -0.769 61.550 62.300 0.032 0.000 0.971 47 V CB 2.152 33.992 31.823 0.028 0.000 1.028 47 V HN 1.064 nan 8.190 nan 0.000 0.430 48 Q N 4.304 124.127 119.800 0.039 0.000 2.368 48 Q HA 0.550 4.890 4.340 -0.000 0.000 0.263 48 Q C -1.078 174.945 176.000 0.037 0.000 1.009 48 Q CA -0.464 55.364 55.803 0.041 0.000 0.818 48 Q CB 1.419 30.181 28.738 0.041 0.000 1.239 48 Q HN 0.775 nan 8.270 nan 0.000 0.464 49 I N 2.248 122.842 120.570 0.040 0.000 2.581 49 I HA 0.409 4.579 4.170 -0.000 0.000 0.288 49 I C -0.091 176.048 176.117 0.036 0.000 1.047 49 I CA -0.447 60.876 61.300 0.039 0.000 1.374 49 I CB 1.515 39.542 38.000 0.044 0.000 1.423 49 I HN 0.625 nan 8.210 nan 0.000 0.549 50 A N 7.782 130.622 122.820 0.033 0.000 2.311 50 A HA 0.774 5.094 4.320 -0.000 0.000 0.306 50 A C -0.659 176.943 177.584 0.030 0.000 1.189 50 A CA -0.446 51.608 52.037 0.029 0.000 0.791 50 A CB 0.416 19.431 19.000 0.025 0.000 1.172 50 A HN 0.611 nan 8.150 nan 0.000 0.481 51 I N 1.773 122.362 120.570 0.030 0.000 2.530 51 I HA 0.651 4.821 4.170 -0.000 0.000 0.297 51 I C 0.580 176.712 176.117 0.025 0.000 1.011 51 I CA -0.748 60.570 61.300 0.031 0.000 1.107 51 I CB 2.171 40.194 38.000 0.038 0.000 1.285 51 I HN 0.641 nan 8.210 nan 0.000 0.436 52 A N 4.074 126.906 122.820 0.022 0.000 2.295 52 A HA 0.438 4.758 4.320 -0.000 0.000 0.318 52 A C -0.332 177.259 177.584 0.013 0.000 1.134 52 A CA -0.463 51.584 52.037 0.016 0.000 0.827 52 A CB 0.917 19.926 19.000 0.014 0.000 1.136 52 A HN 0.797 nan 8.150 nan 0.000 0.493 53 E N 1.500 121.706 120.200 0.010 0.000 2.227 53 E HA 0.488 4.838 4.350 -0.000 0.000 0.282 53 E C -1.100 175.503 176.600 0.003 0.000 1.015 53 E CA -0.385 56.019 56.400 0.007 0.000 0.823 53 E CB 0.937 30.641 29.700 0.006 0.000 1.081 53 E HN 0.396 nan 8.360 nan 0.000 0.396 54 V N 2.748 122.662 119.914 0.000 0.000 2.732 54 V HA 0.544 4.664 4.120 -0.000 0.000 0.310 54 V C 0.558 176.650 176.094 -0.003 0.000 1.053 54 V CA -0.573 61.725 62.300 -0.002 0.000 0.957 54 V CB 1.849 33.668 31.823 -0.006 0.000 1.018 54 V HN 0.815 nan 8.190 nan 0.000 0.452 55 G N 0.881 109.679 108.800 -0.004 0.000 3.565 55 G HA2 0.404 4.364 3.960 -0.000 0.000 0.346 55 G HA3 0.404 4.364 3.960 -0.000 0.000 0.346 55 G C 0.247 175.144 174.900 -0.005 0.000 1.363 55 G CA -0.219 44.879 45.100 -0.004 0.000 1.134 55 G HN 0.678 nan 8.290 nan 0.000 0.471 56 E N 0.629 120.825 120.200 -0.007 0.000 2.495 56 E HA -0.217 4.133 4.350 -0.000 0.000 0.247 56 E C 0.472 177.068 176.600 -0.007 0.000 1.346 56 E CA 1.116 57.511 56.400 -0.008 0.000 0.705 56 E CB -0.348 29.348 29.700 -0.007 0.000 1.251 56 E HN 0.705 nan 8.360 nan 0.000 0.405 57 N N -1.653 117.043 118.700 -0.007 0.000 2.193 57 N HA 0.137 4.877 4.740 -0.000 0.000 0.236 57 N C 0.957 176.463 175.510 -0.006 0.000 1.347 57 N CA 0.556 53.602 53.050 -0.006 0.000 0.812 57 N CB 1.323 39.807 38.487 -0.004 0.000 1.297 57 N HN 0.232 nan 8.380 nan 0.000 0.499 58 G N 1.265 110.060 108.800 -0.007 0.000 2.199 58 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.254 58 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.254 58 G C 0.097 174.995 174.900 -0.004 0.000 0.982 58 G CA 0.397 45.493 45.100 -0.007 0.000 0.632 58 G HN 0.422 nan 8.290 nan 0.000 0.529 59 Q N 0.361 120.159 119.800 -0.003 0.000 2.256 59 Q HA 0.766 5.106 4.340 -0.000 0.000 0.232 59 Q C 0.323 176.322 176.000 -0.001 0.000 0.965 59 Q CA 0.140 55.942 55.803 -0.002 0.000 0.908 59 Q CB 1.088 29.826 28.738 -0.001 0.000 1.209 59 Q HN 0.961 nan 8.270 nan 0.000 0.489 60 A N 0.724 123.545 122.820 0.001 0.000 2.324 60 A HA 0.676 4.996 4.320 -0.000 0.000 0.330 60 A C -0.615 176.970 177.584 0.002 0.000 1.165 60 A CA -0.612 51.426 52.037 0.002 0.000 0.813 60 A CB 1.017 20.019 19.000 0.003 0.000 1.197 60 A HN 0.617 nan 8.150 nan 0.000 0.484 61 T N 0.994 115.550 114.554 0.003 0.000 2.859 61 T HA 0.493 4.843 4.350 -0.000 0.000 0.281 61 T C 0.933 175.635 174.700 0.005 0.000 1.005 61 T CA 0.257 62.359 62.100 0.003 0.000 1.025 61 T CB 1.588 70.458 68.868 0.003 0.000 0.977 61 T HN 0.948 nan 8.240 nan 0.000 0.458 62 G N 2.079 110.882 108.800 0.005 0.000 3.084 62 G HA2 0.359 4.319 3.960 -0.000 0.000 0.254 62 G HA3 0.359 4.319 3.960 -0.000 0.000 0.254 62 G C -0.277 174.626 174.900 0.007 0.000 0.834 62 G CA -0.281 44.822 45.100 0.006 0.000 1.999 62 G HN 0.567 nan 8.290 nan 0.000 0.611 63 S N -0.191 115.514 115.700 0.007 0.000 2.603 63 S HA 0.476 4.946 4.470 -0.000 0.000 0.274 63 S C -0.474 174.132 174.600 0.010 0.000 1.168 63 S CA -0.938 57.267 58.200 0.008 0.000 0.963 63 S CB 2.261 65.465 63.200 0.007 0.000 1.078 63 S HN 0.483 nan 8.310 nan 0.000 0.477 64 K N 1.047 121.454 120.400 0.012 0.000 2.340 64 K HA 0.785 5.105 4.320 -0.000 0.000 0.244 64 K C -0.932 175.678 176.600 0.016 0.000 0.973 64 K CA -0.926 55.370 56.287 0.015 0.000 0.828 64 K CB 1.914 34.424 32.500 0.016 0.000 1.226 64 K HN 0.431 nan 8.250 nan 0.000 0.437 65 T N 1.373 115.939 114.554 0.019 0.000 2.829 65 T HA 0.364 4.714 4.350 -0.000 0.000 0.280 65 T C -0.697 174.018 174.700 0.025 0.000 0.999 65 T CA -0.932 61.180 62.100 0.021 0.000 0.983 65 T CB 0.734 69.615 68.868 0.021 0.000 0.968 65 T HN 0.408 nan 8.240 nan 0.000 0.446 66 N N 1.516 120.231 118.700 0.026 0.000 2.417 66 N HA 0.658 5.398 4.740 -0.000 0.000 0.300 66 N C -1.011 174.520 175.510 0.035 0.000 1.102 66 N CA -0.501 52.567 53.050 0.031 0.000 0.886 66 N CB 2.143 40.648 38.487 0.030 0.000 1.203 66 N HN 0.339 nan 8.380 nan 0.000 0.496 67 V N 0.171 120.110 119.914 0.041 0.000 2.525 67 V HA 0.389 4.509 4.120 -0.000 0.000 0.299 67 V C -0.024 176.103 176.094 0.055 0.000 1.034 67 V CA -0.975 61.354 62.300 0.049 0.000 0.863 67 V CB 1.594 33.448 31.823 0.052 0.000 0.999 67 V HN 0.258 nan 8.190 nan 0.000 0.423 68 V N 6.228 126.179 119.914 0.061 0.000 2.407 68 V HA 0.474 4.594 4.120 -0.000 0.000 0.278 68 V C -0.120 176.019 176.094 0.074 0.000 1.037 68 V CA -0.264 62.073 62.300 0.063 0.000 0.900 68 V CB 1.410 33.270 31.823 0.062 0.000 0.983 68 V HN 0.723 nan 8.190 nan 0.000 0.459 69 L N 5.741 127.002 121.223 0.064 0.000 2.377 69 L HA 0.419 4.759 4.340 -0.000 0.000 0.270 69 L C 0.540 177.432 176.870 0.036 0.000 0.991 69 L CA -0.548 54.328 54.840 0.059 0.000 0.851 69 L CB 1.485 43.579 42.059 0.057 0.000 1.218 69 L HN 0.921 nan 8.230 nan 0.000 0.420 70 C N 0.855 120.171 119.300 0.028 0.000 2.883 70 C HA 0.183 4.643 4.460 -0.000 0.000 0.347 70 C C 1.998 176.983 174.990 -0.009 0.000 1.361 70 C CA 0.261 59.290 59.018 0.018 0.000 2.102 70 C CB -0.280 27.465 27.740 0.010 0.000 2.496 70 C HN 0.983 nan 8.230 nan 0.000 0.758 71 G N 0.920 109.706 108.800 -0.022 0.000 2.464 71 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.214 71 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.214 71 G C 1.676 176.540 174.900 -0.060 0.000 1.218 71 G CA 1.756 46.826 45.100 -0.050 0.000 0.794 71 G HN 1.205 nan 8.290 nan 0.000 0.542 72 S N 0.584 116.240 115.700 -0.072 0.000 2.359 72 S HA -0.188 4.282 4.470 -0.000 0.000 0.223 72 S C 2.279 176.827 174.600 -0.086 0.000 1.039 72 S CA 1.730 59.883 58.200 -0.079 0.000 1.042 72 S CB -0.945 62.205 63.200 -0.083 0.000 0.915 72 S HN 0.110 nan 8.310 nan 0.000 0.439 73 V N 2.354 122.201 119.914 -0.112 0.000 2.469 73 V HA -0.177 3.943 4.120 -0.000 0.000 0.251 73 V C 2.889 178.936 176.094 -0.080 0.000 1.064 73 V CA 2.236 64.448 62.300 -0.146 0.000 1.066 73 V CB -0.893 30.798 31.823 -0.219 0.000 0.667 73 V HN 0.495 nan 8.190 nan 0.000 0.461 74 R N -0.598 119.874 120.500 -0.047 0.000 2.148 74 R HA -0.095 4.245 4.340 -0.000 0.000 0.223 74 R C 2.501 178.793 176.300 -0.013 0.000 1.088 74 R CA 1.340 57.432 56.100 -0.013 0.000 0.985 74 R CB -0.193 30.104 30.300 -0.005 0.000 0.880 74 R HN 0.468 nan 8.270 nan 0.000 0.451 75 S N 0.200 115.882 115.700 -0.032 0.000 2.436 75 S HA 0.001 4.471 4.470 -0.000 0.000 0.228 75 S C 1.037 175.621 174.600 -0.026 0.000 1.014 75 S CA 0.732 58.913 58.200 -0.030 0.000 0.950 75 S CB 0.169 63.343 63.200 -0.043 0.000 0.784 75 S HN 0.283 nan 8.310 nan 0.000 0.504 76 K N 0.819 121.200 120.400 -0.032 0.000 2.504 76 K HA 0.246 4.566 4.320 -0.000 0.000 0.199 76 K C 0.857 177.461 176.600 0.007 0.000 1.028 76 K CA 0.367 56.639 56.287 -0.025 0.000 1.164 76 K CB -0.126 32.345 32.500 -0.048 0.000 0.877 76 K HN 0.377 nan 8.250 nan 0.000 0.508 77 G N 2.189 111.003 108.800 0.023 0.000 2.338 77 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.296 77 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.296 77 G C 0.403 175.414 174.900 0.184 0.000 1.040 77 G CA 0.683 45.828 45.100 0.074 0.000 1.004 77 G HN 0.394 nan 8.290 nan 0.000 0.509 78 E N -0.166 120.097 120.200 0.104 0.000 2.094 78 E HA 0.485 4.835 4.350 -0.000 0.000 0.193 78 E C 2.814 179.443 176.600 0.048 0.000 0.950 78 E CA 1.623 58.049 56.400 0.043 0.000 0.842 78 E CB -0.586 29.065 29.700 -0.081 0.000 0.816 78 E HN 1.007 nan 8.360 nan 0.000 0.465 79 A N 2.194 125.053 122.820 0.065 0.000 1.792 79 A HA -0.418 3.902 4.320 -0.000 0.000 0.277 79 A C 2.096 179.718 177.584 0.064 0.000 2.778 79 A CA 3.110 55.195 52.037 0.080 0.000 0.839 79 A CB -2.121 16.931 19.000 0.087 0.000 0.828 79 A HN 0.741 nan 8.150 nan 0.000 0.533 80 H N -0.904 118.179 119.070 0.021 0.000 2.426 80 H HA -0.082 4.474 4.556 -0.000 0.000 0.298 80 H C 2.029 177.345 175.328 -0.020 0.000 1.107 80 H CA 1.830 57.880 56.048 0.003 0.000 1.298 80 H CB -0.640 29.122 29.762 -0.001 0.000 1.377 80 H HN 0.616 nan 8.280 nan 0.000 0.519 81 I N 0.316 120.378 120.570 -0.847 0.000 3.265 81 I HA 0.089 4.259 4.170 -0.000 0.000 0.282 81 I C 2.560 178.575 176.117 -0.171 0.000 1.207 81 I CA 0.761 61.713 61.300 -0.579 0.000 1.449 81 I CB -0.278 37.345 38.000 -0.628 0.000 1.121 81 I HN 0.280 nan 8.210 nan 0.000 0.442 82 A N 1.036 123.855 122.820 -0.001 0.000 1.845 82 A HA -0.224 4.096 4.320 -0.000 0.000 0.215 82 A C 2.142 179.798 177.584 0.119 0.000 1.195 82 A CA 1.698 53.952 52.037 0.362 0.000 0.616 82 A CB -0.991 18.250 19.000 0.401 0.000 0.832 82 A HN 0.448 nan 8.150 nan 0.000 0.443 83 L N 0.354 121.606 121.223 0.047 0.000 1.994 83 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 83 L C 2.322 179.150 176.870 -0.071 0.000 1.071 83 L CA 2.772 57.618 54.840 0.010 0.000 0.745 83 L CB -0.809 41.269 42.059 0.031 0.000 0.892 83 L HN 0.639 nan 8.230 nan 0.000 0.431 84 E N -1.217 118.880 120.200 -0.172 0.000 2.333 84 E HA -0.256 4.094 4.350 -0.000 0.000 0.200 84 E C 1.576 177.978 176.600 -0.331 0.000 1.010 84 E CA 1.285 57.441 56.400 -0.408 0.000 0.841 84 E CB -0.105 29.221 29.700 -0.623 0.000 0.757 84 E HN 0.643 nan 8.360 nan 0.000 0.508 85 N N -0.346 118.224 118.700 -0.218 0.000 2.454 85 N HA 0.065 4.805 4.740 -0.000 0.000 0.177 85 N C 1.701 177.096 175.510 -0.193 0.000 1.049 85 N CA 0.241 53.161 53.050 -0.217 0.000 0.887 85 N CB 0.262 38.576 38.487 -0.287 0.000 1.095 85 N HN 0.227 nan 8.380 nan 0.000 0.446 86 I N 1.332 121.808 120.570 -0.157 0.000 2.756 86 I HA -0.145 4.025 4.170 -0.000 0.000 0.262 86 I C 1.747 177.833 176.117 -0.052 0.000 1.225 86 I CA 0.718 61.949 61.300 -0.114 0.000 1.472 86 I CB -0.033 37.939 38.000 -0.045 0.000 1.094 86 I HN 0.054 nan 8.210 nan 0.000 0.454 87 L N -0.144 121.066 121.223 -0.022 0.000 2.375 87 L HA 0.011 4.351 4.340 -0.000 0.000 0.215 87 L C 2.642 179.546 176.870 0.057 0.000 1.108 87 L CA 0.340 55.207 54.840 0.044 0.000 0.830 87 L CB -0.481 41.652 42.059 0.124 0.000 0.959 87 L HN 0.171 nan 8.230 nan 0.000 0.457 88 R N 0.752 121.265 120.500 0.021 0.000 2.057 88 R HA -0.093 4.247 4.340 -0.000 0.000 0.229 88 R C 1.990 178.281 176.300 -0.014 0.000 1.136 88 R CA 1.106 57.221 56.100 0.024 0.000 0.952 88 R CB -0.468 29.821 30.300 -0.019 0.000 0.848 88 R HN 0.452 nan 8.270 nan 0.000 0.430 89 E N 0.905 121.071 120.200 -0.056 0.000 2.048 89 E HA -0.198 4.152 4.350 -0.000 0.000 0.202 89 E C 1.327 177.906 176.600 -0.035 0.000 1.021 89 E CA 1.292 57.654 56.400 -0.063 0.000 0.825 89 E CB -0.194 29.446 29.700 -0.100 0.000 0.756 89 E HN 0.291 nan 8.360 nan 0.000 0.454 90 R N 0.788 121.274 120.500 -0.023 0.000 3.298 90 R HA 0.146 4.486 4.340 -0.000 0.000 0.249 90 R C 0.285 176.586 176.300 0.001 0.000 1.563 90 R CA 0.240 56.334 56.100 -0.009 0.000 1.378 90 R CB -0.221 30.077 30.300 -0.003 0.000 1.250 90 R HN 0.140 nan 8.270 nan 0.000 0.580 91 G N 1.282 110.082 108.800 0.000 0.000 2.137 91 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.241 91 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.241 91 G C 0.213 175.121 174.900 0.013 0.000 0.689 91 G CA 0.227 45.331 45.100 0.006 0.000 1.099 91 G HN 0.509 nan 8.290 nan 0.000 0.332 92 L N -0.189 121.053 121.223 0.032 0.000 2.598 92 L HA 0.123 4.463 4.340 -0.000 0.000 0.284 92 L C 2.043 178.936 176.870 0.039 0.000 1.073 92 L CA 0.142 54.999 54.840 0.029 0.000 1.361 92 L CB -0.591 41.488 42.059 0.034 0.000 2.544 92 L HN 0.410 nan 8.230 nan 0.000 0.561 93 Y N 3.033 123.324 120.300 -0.014 0.000 2.114 93 Y HA -0.078 4.472 4.550 -0.000 0.000 0.282 93 Y C -1.392 174.504 175.900 -0.006 0.000 1.165 93 Y CA 1.031 59.126 58.100 -0.009 0.000 1.148 93 Y CB -1.390 37.062 38.460 -0.014 0.000 0.972 93 Y HN 0.026 nan 8.280 nan 0.000 0.504 94 P HA 0.111 nan 4.420 nan 0.000 0.270 94 P C -1.019 176.158 177.300 -0.205 0.000 1.242 94 P CA 0.804 63.761 63.100 -0.238 0.000 0.768 94 P CB 0.206 31.874 31.700 -0.053 0.000 0.820 95 I N 3.663 124.078 120.570 -0.258 0.000 2.347 95 I HA 0.173 4.343 4.170 -0.000 0.000 0.283 95 I C 0.676 176.728 176.117 -0.109 0.000 1.058 95 I CA -0.443 60.763 61.300 -0.157 0.000 1.202 95 I CB 0.567 38.472 38.000 -0.159 0.000 1.386 95 I HN 0.219 nan 8.210 nan 0.000 0.475 96 Q N 4.070 123.825 119.800 -0.074 0.000 2.304 96 Q HA 0.084 4.424 4.340 -0.000 0.000 0.260 96 Q C 0.403 176.378 176.000 -0.043 0.000 0.965 96 Q CA -0.262 55.509 55.803 -0.053 0.000 0.898 96 Q CB 1.123 29.838 28.738 -0.039 0.000 1.196 96 Q HN 0.455 nan 8.270 nan 0.000 0.402 97 E N 0.000 120.178 120.200 -0.037 0.000 2.725 97 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 97 E CA 0.000 56.383 56.400 -0.029 0.000 0.976 97 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 97 E HN 0.000 nan 8.360 nan 0.000 0.440