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 1i81_1_C DATA FIRST_RESID 8 DATA SEQUENCE RVNVQRPLDA LGNSLNSPVI IKLKGDREFR GVLKSFDLHM NLVLNDAEEL DATA SEQUENCE EDGEVTRRLG TVLIRGDNIV YISP 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 8 R HA 0.000 nan 4.340 nan 0.000 0.000 8 R C 0.000 176.300 176.300 0.000 0.000 0.000 8 R CA 0.000 56.100 56.100 0.000 0.000 0.000 8 R CB 0.000 30.299 30.300 -0.002 0.000 0.000 9 V N 3.328 123.241 119.914 -0.002 0.000 2.445 9 V HA 0.230 4.350 4.120 -0.000 0.000 0.283 9 V C -0.407 175.686 176.094 -0.000 0.000 1.014 9 V CA -0.990 61.309 62.300 -0.002 0.000 0.852 9 V CB 1.463 33.280 31.823 -0.009 0.000 1.021 9 V HN 0.252 nan 8.190 nan 0.000 0.435 10 N N 3.288 121.990 118.700 0.004 0.000 2.217 10 N HA -0.068 4.672 4.740 -0.000 0.000 0.268 10 N C 1.512 177.023 175.510 0.002 0.000 1.290 10 N CA 0.718 53.770 53.050 0.005 0.000 0.831 10 N CB 1.773 40.266 38.487 0.008 0.000 1.057 10 N HN 0.692 nan 8.380 nan 0.000 0.481 11 V N 1.842 121.756 119.914 0.001 0.000 2.944 11 V HA -0.206 3.914 4.120 -0.000 0.000 0.265 11 V C 1.413 177.508 176.094 0.001 0.000 1.125 11 V CA 1.574 63.874 62.300 -0.000 0.000 1.145 11 V CB -0.576 31.247 31.823 -0.001 0.000 0.725 11 V HN 0.696 nan 8.190 nan 0.000 0.510 12 Q N -0.026 119.776 119.800 0.003 0.000 2.217 12 Q HA 0.341 4.681 4.340 -0.000 0.000 0.217 12 Q C 0.339 176.343 176.000 0.006 0.000 0.844 12 Q CA -0.109 55.697 55.803 0.004 0.000 0.957 12 Q CB 0.648 29.389 28.738 0.004 0.000 1.127 12 Q HN 0.617 nan 8.270 nan 0.000 0.503 13 R N 0.785 121.289 120.500 0.007 0.000 2.651 13 R HA 0.218 4.557 4.340 -0.000 0.000 0.282 13 R C -2.347 173.956 176.300 0.006 0.000 1.565 13 R CA -1.456 54.651 56.100 0.012 0.000 1.661 13 R CB 0.912 31.224 30.300 0.020 0.000 1.189 13 R HN -0.022 nan 8.270 nan 0.000 0.621 14 P HA -0.164 nan 4.420 nan 0.000 0.217 14 P C 1.054 178.335 177.300 -0.032 0.000 1.148 14 P CA 0.870 63.962 63.100 -0.014 0.000 0.828 14 P CB 0.317 32.010 31.700 -0.011 0.000 0.783 15 L N -0.635 120.576 121.223 -0.021 0.000 2.362 15 L HA -0.133 4.207 4.340 -0.000 0.000 0.219 15 L C 1.581 178.412 176.870 -0.065 0.000 1.134 15 L CA 1.671 56.479 54.840 -0.054 0.000 0.807 15 L CB -1.300 40.784 42.059 0.042 0.000 0.927 15 L HN -0.056 nan 8.230 nan 0.000 0.447 16 D N -0.498 119.902 120.400 -0.000 0.000 2.263 16 D HA -0.117 4.523 4.640 -0.000 0.000 0.208 16 D C 2.232 178.513 176.300 -0.031 0.000 0.971 16 D CA 1.116 55.131 54.000 0.025 0.000 0.867 16 D CB 0.083 40.901 40.800 0.031 0.000 0.929 16 D HN 0.337 nan 8.370 nan 0.000 0.492 17 A N 0.502 123.279 122.820 -0.072 0.000 1.940 17 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 17 A C 2.309 179.808 177.584 -0.141 0.000 1.176 17 A CA 0.857 52.845 52.037 -0.082 0.000 0.631 17 A CB -0.587 18.367 19.000 -0.076 0.000 0.814 17 A HN 0.232 nan 8.150 nan 0.000 0.446 18 L N -1.064 119.980 121.223 -0.299 0.000 2.072 18 L HA -0.065 4.274 4.340 -0.000 0.000 0.205 18 L C 2.863 179.561 176.870 -0.288 0.000 1.079 18 L CA 0.997 55.529 54.840 -0.513 0.000 0.752 18 L CB -0.897 40.394 42.059 -1.281 0.000 0.906 18 L HN 0.480 nan 8.230 nan 0.000 0.436 19 G N 0.176 108.927 108.800 -0.081 0.000 2.440 19 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.218 19 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.218 19 G C 1.298 176.263 174.900 0.109 0.000 1.154 19 G CA 0.709 45.958 45.100 0.248 0.000 0.767 19 G HN 0.332 nan 8.290 nan 0.000 0.552 20 N N 0.778 119.501 118.700 0.038 0.000 2.364 20 N HA -0.040 4.700 4.740 -0.000 0.000 0.183 20 N C 1.785 177.307 175.510 0.019 0.000 1.022 20 N CA 0.958 54.023 53.050 0.024 0.000 0.883 20 N CB -0.030 38.459 38.487 0.005 0.000 0.965 20 N HN 0.216 nan 8.380 nan 0.000 0.438 21 S N -0.078 115.627 115.700 0.009 0.000 2.554 21 S HA 0.267 4.737 4.470 -0.000 0.000 0.226 21 S C 0.579 175.200 174.600 0.035 0.000 0.980 21 S CA -0.414 57.792 58.200 0.009 0.000 0.939 21 S CB 0.502 63.692 63.200 -0.017 0.000 0.832 21 S HN 0.184 nan 8.310 nan 0.000 0.486 22 L N 2.645 123.911 121.223 0.072 0.000 2.543 22 L HA 0.022 4.362 4.340 -0.000 0.000 0.285 22 L C 0.482 177.387 176.870 0.059 0.000 1.236 22 L CA 0.024 54.921 54.840 0.095 0.000 0.871 22 L CB -0.015 42.119 42.059 0.124 0.000 1.121 22 L HN 0.283 nan 8.230 nan 0.000 0.501 23 N N 0.204 118.937 118.700 0.054 0.000 2.714 23 N HA -0.179 4.561 4.740 -0.000 0.000 0.250 23 N C -0.426 175.103 175.510 0.030 0.000 1.117 23 N CA 1.197 54.270 53.050 0.037 0.000 0.719 23 N CB -1.015 37.491 38.487 0.032 0.000 1.081 23 N HN 0.779 nan 8.380 nan 0.000 0.557 24 S N -2.188 113.530 115.700 0.031 0.000 2.632 24 S HA 0.795 5.265 4.470 -0.000 0.000 0.289 24 S C -3.166 171.449 174.600 0.025 0.000 1.115 24 S CA -1.480 56.735 58.200 0.025 0.000 0.889 24 S CB 3.385 66.598 63.200 0.021 0.000 1.116 24 S HN -0.182 nan 8.310 nan 0.000 0.486 25 P HA 0.354 nan 4.420 nan 0.000 0.271 25 P C -0.528 176.790 177.300 0.029 0.000 1.220 25 P CA -0.293 62.825 63.100 0.028 0.000 0.768 25 P CB 0.741 32.457 31.700 0.027 0.000 0.848 26 V N 1.513 121.448 119.914 0.035 0.000 3.141 26 V HA 0.628 4.748 4.120 -0.000 0.000 0.312 26 V C -0.716 175.411 176.094 0.054 0.000 1.157 26 V CA -1.133 61.189 62.300 0.036 0.000 1.041 26 V CB 2.174 34.010 31.823 0.022 0.000 1.071 26 V HN 0.217 nan 8.190 nan 0.000 0.441 27 I N 2.588 123.197 120.570 0.065 0.000 2.404 27 I HA 0.527 4.697 4.170 -0.000 0.000 0.293 27 I C -1.012 175.146 176.117 0.069 0.000 0.992 27 I CA -0.603 60.745 61.300 0.080 0.000 1.149 27 I CB 1.903 39.968 38.000 0.109 0.000 1.315 27 I HN 0.422 nan 8.210 nan 0.000 0.446 28 I N 5.631 126.229 120.570 0.047 0.000 2.411 28 I HA 0.314 4.484 4.170 -0.000 0.000 0.284 28 I C -0.214 175.847 176.117 -0.094 0.000 1.012 28 I CA -0.917 60.383 61.300 -0.001 0.000 1.119 28 I CB 1.300 39.334 38.000 0.056 0.000 1.261 28 I HN 0.450 nan 8.210 nan 0.000 0.448 29 K N 7.204 127.394 120.400 -0.350 0.000 2.234 29 K HA 0.611 4.930 4.320 -0.000 0.000 0.277 29 K C -0.928 175.496 176.600 -0.293 0.000 1.038 29 K CA -0.154 55.833 56.287 -0.500 0.000 0.888 29 K CB 0.711 32.413 32.500 -1.330 0.000 1.091 29 K HN 0.537 nan 8.250 nan 0.000 0.467 30 L N 3.023 124.163 121.223 -0.137 0.000 2.376 30 L HA 0.474 4.814 4.340 -0.000 0.000 0.267 30 L C 0.554 177.390 176.870 -0.057 0.000 1.035 30 L CA -1.254 53.552 54.840 -0.056 0.000 0.800 30 L CB 1.079 43.157 42.059 0.032 0.000 1.290 30 L HN 0.564 nan 8.230 nan 0.000 0.462 31 K N 0.046 120.432 120.400 -0.024 0.000 2.230 31 K HA 0.216 4.536 4.320 -0.000 0.000 0.253 31 K C 0.513 177.105 176.600 -0.013 0.000 1.008 31 K CA 0.438 56.716 56.287 -0.015 0.000 0.910 31 K CB 0.182 32.681 32.500 -0.001 0.000 0.994 31 K HN 0.829 nan 8.250 nan 0.000 0.495 32 G N 2.412 111.206 108.800 -0.010 0.000 2.369 32 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.286 32 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.286 32 G C -0.109 174.779 174.900 -0.019 0.000 0.938 32 G CA 0.840 45.934 45.100 -0.010 0.000 1.271 32 G HN 0.963 nan 8.290 nan 0.000 0.488 33 D N -2.282 118.103 120.400 -0.025 0.000 3.018 33 D HA -0.211 4.429 4.640 -0.000 0.000 0.224 33 D C 0.962 177.228 176.300 -0.056 0.000 1.185 33 D CA 1.992 55.971 54.000 -0.035 0.000 0.858 33 D CB -0.187 40.596 40.800 -0.027 0.000 1.112 33 D HN 1.031 nan 8.370 nan 0.000 0.415 34 R N 0.516 120.979 120.500 -0.062 0.000 2.598 34 R HA 0.606 4.946 4.340 -0.000 0.000 0.279 34 R C -0.490 175.746 176.300 -0.107 0.000 0.984 34 R CA -0.542 55.501 56.100 -0.094 0.000 0.999 34 R CB 1.153 31.414 30.300 -0.064 0.000 1.114 34 R HN 0.167 nan 8.270 nan 0.000 0.493 35 E N 2.423 122.516 120.200 -0.178 0.000 2.372 35 E HA 0.312 4.662 4.350 -0.000 0.000 0.279 35 E C -1.852 174.611 176.600 -0.229 0.000 0.946 35 E CA -0.614 55.708 56.400 -0.130 0.000 0.769 35 E CB 1.267 30.905 29.700 -0.104 0.000 1.230 35 E HN 0.376 nan 8.360 nan 0.000 0.442 36 F N 1.607 121.529 119.950 -0.048 0.000 2.551 36 F HA 0.571 5.098 4.527 -0.000 0.000 0.316 36 F C -0.226 175.563 175.800 -0.019 0.000 1.089 36 F CA -0.614 57.370 58.000 -0.027 0.000 0.915 36 F CB 2.130 41.116 39.000 -0.024 0.000 1.186 36 F HN 0.269 nan 8.300 nan 0.000 0.456 37 R N 1.927 122.542 120.500 0.193 0.000 2.483 37 R HA 0.759 5.099 4.340 -0.000 0.000 0.303 37 R C -0.519 175.852 176.300 0.119 0.000 0.987 37 R CA -0.916 55.253 56.100 0.115 0.000 0.881 37 R CB 1.941 32.277 30.300 0.061 0.000 1.177 37 R HN 0.875 nan 8.270 nan 0.000 0.451 38 G N 0.741 109.597 108.800 0.092 0.000 2.488 38 G HA2 0.310 4.270 3.960 -0.000 0.000 0.301 38 G HA3 0.310 4.270 3.960 -0.000 0.000 0.301 38 G C -1.499 173.429 174.900 0.047 0.000 1.339 38 G CA -0.605 44.538 45.100 0.071 0.000 0.803 38 G HN 0.230 nan 8.290 nan 0.000 0.482 39 V N 1.042 120.978 119.914 0.037 0.000 2.455 39 V HA 0.330 4.450 4.120 -0.000 0.000 0.273 39 V C 0.451 176.563 176.094 0.030 0.000 1.045 39 V CA -0.448 61.871 62.300 0.031 0.000 0.976 39 V CB 0.978 32.817 31.823 0.028 0.000 0.993 39 V HN 0.666 nan 8.190 nan 0.000 0.475 40 L N 7.273 128.517 121.223 0.035 0.000 2.477 40 L HA 0.256 4.596 4.340 -0.000 0.000 0.272 40 L C 1.042 177.949 176.870 0.063 0.000 1.157 40 L CA 0.851 55.720 54.840 0.047 0.000 0.889 40 L CB 0.282 42.369 42.059 0.047 0.000 1.158 40 L HN 0.515 nan 8.230 nan 0.000 0.473 41 K N 2.347 122.785 120.400 0.063 0.000 2.399 41 K HA 0.321 4.641 4.320 -0.000 0.000 0.196 41 K C 0.180 176.820 176.600 0.066 0.000 1.117 41 K CA 0.264 56.583 56.287 0.054 0.000 0.965 41 K CB 0.540 33.056 32.500 0.026 0.000 0.983 41 K HN 0.589 nan 8.250 nan 0.000 0.531 42 S N -0.289 115.471 115.700 0.099 0.000 2.567 42 S HA 0.665 5.135 4.470 -0.000 0.000 0.270 42 S C -1.968 172.744 174.600 0.187 0.000 1.152 42 S CA -0.844 57.397 58.200 0.068 0.000 0.835 42 S CB 0.805 64.002 63.200 -0.006 0.000 1.115 42 S HN 0.161 nan 8.310 nan 0.000 0.459 43 F N 0.836 120.780 119.950 -0.009 0.000 2.744 43 F HA 0.746 5.273 4.527 0.000 0.000 0.311 43 F C -1.332 174.464 175.800 -0.007 0.000 1.144 43 F CA -0.895 57.101 58.000 -0.007 0.000 0.938 43 F CB 0.399 39.395 39.000 -0.007 0.000 1.292 43 F HN 0.590 nan 8.300 nan 0.000 0.444 44 D N 1.795 122.275 120.400 0.134 0.000 2.689 44 D HA 0.376 5.016 4.640 -0.000 0.000 0.255 44 D C 1.007 177.372 176.300 0.109 0.000 1.113 44 D CA -0.398 53.608 54.000 0.009 0.000 1.115 44 D CB 0.554 41.366 40.800 0.020 0.000 1.334 44 D HN 0.897 nan 8.370 nan 0.000 0.621 45 L N -2.128 119.040 121.223 -0.092 0.000 2.275 45 L HA 0.044 4.384 4.340 -0.000 0.000 0.215 45 L C 1.183 177.950 176.870 -0.173 0.000 1.119 45 L CA 1.023 55.777 54.840 -0.143 0.000 0.790 45 L CB -0.714 41.185 42.059 -0.267 0.000 0.919 45 L HN 0.311 nan 8.230 nan 0.000 0.443 46 H N 0.378 119.490 119.070 0.071 0.000 2.551 46 H HA 0.194 4.750 4.556 -0.000 0.000 0.266 46 H C 1.158 176.520 175.328 0.056 0.000 0.977 46 H CA 0.696 56.774 56.048 0.050 0.000 1.163 46 H CB 0.282 30.064 29.762 0.033 0.000 1.381 46 H HN 0.413 nan 8.280 nan 0.000 0.581 47 M N 0.059 119.759 119.600 0.166 0.000 2.976 47 M HA -0.192 4.288 4.480 -0.000 0.000 0.209 47 M C -0.659 175.714 176.300 0.122 0.000 0.579 47 M CA 0.133 55.510 55.300 0.129 0.000 0.783 47 M CB -0.971 31.671 32.600 0.069 0.000 2.807 47 M HN 0.178 nan 8.290 nan 0.000 0.362 48 N N 2.086 120.876 118.700 0.149 0.000 2.518 48 N HA 0.639 5.379 4.740 -0.000 0.000 0.266 48 N C -0.363 175.211 175.510 0.107 0.000 1.196 48 N CA 0.356 53.464 53.050 0.096 0.000 0.947 48 N CB 0.755 39.298 38.487 0.093 0.000 1.098 48 N HN 0.407 nan 8.380 nan 0.000 0.450 49 L N -1.842 119.414 121.223 0.056 0.000 2.568 49 L HA 0.687 5.027 4.340 -0.000 0.000 0.257 49 L C -0.996 175.877 176.870 0.004 0.000 1.024 49 L CA -1.075 53.809 54.840 0.073 0.000 0.854 49 L CB 1.209 43.322 42.059 0.090 0.000 1.460 49 L HN 0.077 nan 8.230 nan 0.000 0.409 50 V N 2.000 121.925 119.914 0.018 0.000 2.495 50 V HA 0.648 4.768 4.120 -0.000 0.000 0.298 50 V C -0.245 175.838 176.094 -0.019 0.000 1.031 50 V CA -0.362 61.925 62.300 -0.020 0.000 0.871 50 V CB 1.649 33.467 31.823 -0.008 0.000 0.988 50 V HN 0.668 nan 8.190 nan 0.000 0.432 51 L N 3.839 125.029 121.223 -0.055 0.000 2.354 51 L HA 0.668 5.008 4.340 -0.000 0.000 0.269 51 L C -0.587 176.273 176.870 -0.018 0.000 1.005 51 L CA -0.739 54.082 54.840 -0.032 0.000 0.819 51 L CB 2.290 44.318 42.059 -0.051 0.000 1.311 51 L HN 0.513 nan 8.230 nan 0.000 0.423 52 N N 0.190 118.894 118.700 0.006 0.000 2.384 52 N HA 0.224 4.963 4.740 -0.000 0.000 0.301 52 N C -0.711 174.816 175.510 0.027 0.000 1.133 52 N CA -0.409 52.649 53.050 0.013 0.000 0.853 52 N CB 1.327 39.822 38.487 0.014 0.000 1.241 52 N HN 0.540 nan 8.380 nan 0.000 0.502 53 D N -0.344 120.075 120.400 0.031 0.000 2.735 53 D HA -0.196 4.443 4.640 -0.000 0.000 0.235 53 D C -1.128 175.208 176.300 0.059 0.000 1.175 53 D CA 0.599 54.623 54.000 0.040 0.000 0.683 53 D CB -0.631 40.188 40.800 0.031 0.000 1.008 53 D HN 0.604 nan 8.370 nan 0.000 0.416 54 A N 1.595 124.466 122.820 0.085 0.000 2.312 54 A HA 0.662 4.981 4.320 -0.000 0.000 0.328 54 A C 0.207 177.894 177.584 0.171 0.000 1.158 54 A CA -0.553 51.572 52.037 0.147 0.000 0.821 54 A CB 1.080 20.195 19.000 0.193 0.000 1.170 54 A HN 0.267 nan 8.150 nan 0.000 0.490 55 E N 0.779 121.069 120.200 0.150 0.000 2.166 55 E HA 0.303 4.653 4.350 -0.000 0.000 0.275 55 E C -0.842 175.721 176.600 -0.061 0.000 0.941 55 E CA -0.399 56.033 56.400 0.053 0.000 0.784 55 E CB 1.955 31.662 29.700 0.011 0.000 1.115 55 E HN 0.727 nan 8.360 nan 0.000 0.399 56 E N 3.688 123.748 120.200 -0.233 0.000 2.197 56 E HA 0.349 4.698 4.350 -0.000 0.000 0.281 56 E C -1.393 174.972 176.600 -0.393 0.000 0.995 56 E CA -0.618 55.366 56.400 -0.693 0.000 0.808 56 E CB 0.695 29.975 29.700 -0.699 0.000 1.093 56 E HN 0.245 nan 8.360 nan 0.000 0.394 57 L N 3.570 124.552 121.223 -0.402 0.000 2.365 57 L HA 0.450 4.790 4.340 -0.000 0.000 0.273 57 L C -0.679 176.069 176.870 -0.203 0.000 1.000 57 L CA -0.432 54.275 54.840 -0.222 0.000 0.819 57 L CB 2.131 44.101 42.059 -0.148 0.000 1.284 57 L HN 0.573 nan 8.230 nan 0.000 0.418 58 E N 1.791 121.910 120.200 -0.135 0.000 2.224 58 E HA 0.350 4.700 4.350 -0.000 0.000 0.265 58 E C -1.215 175.344 176.600 -0.068 0.000 0.878 58 E CA -0.665 55.674 56.400 -0.101 0.000 0.759 58 E CB 1.475 31.122 29.700 -0.089 0.000 1.164 58 E HN 0.525 nan 8.360 nan 0.000 0.414 59 D N 2.240 122.608 120.400 -0.054 0.000 2.708 59 D HA -0.208 4.432 4.640 -0.000 0.000 0.236 59 D C 0.875 177.156 176.300 -0.033 0.000 1.146 59 D CA 1.804 55.782 54.000 -0.036 0.000 0.662 59 D CB -1.259 39.523 40.800 -0.029 0.000 1.059 59 D HN 0.991 nan 8.370 nan 0.000 0.428 60 G N -0.840 107.936 108.800 -0.039 0.000 2.179 60 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.260 60 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.260 60 G C 0.106 174.985 174.900 -0.036 0.000 0.977 60 G CA 0.593 45.674 45.100 -0.031 0.000 0.641 60 G HN 0.512 nan 8.290 nan 0.000 0.533 61 E N -0.452 119.720 120.200 -0.046 0.000 2.227 61 E HA 0.534 4.884 4.350 -0.000 0.000 0.268 61 E C -0.052 176.510 176.600 -0.063 0.000 0.907 61 E CA -0.980 55.393 56.400 -0.045 0.000 0.786 61 E CB 2.552 32.230 29.700 -0.037 0.000 1.191 61 E HN 0.072 nan 8.360 nan 0.000 0.411 62 V N 2.781 122.661 119.914 -0.056 0.000 2.508 62 V HA -0.012 4.108 4.120 -0.000 0.000 0.281 62 V C 0.792 176.848 176.094 -0.063 0.000 1.041 62 V CA 0.569 62.828 62.300 -0.067 0.000 1.016 62 V CB 1.052 32.847 31.823 -0.046 0.000 0.984 62 V HN 0.860 nan 8.190 nan 0.000 0.478 63 T N 5.165 119.668 114.554 -0.085 0.000 3.033 63 T HA 0.175 4.525 4.350 -0.000 0.000 0.248 63 T C 0.561 175.234 174.700 -0.046 0.000 1.040 63 T CA 0.507 62.567 62.100 -0.067 0.000 1.133 63 T CB 0.097 68.914 68.868 -0.084 0.000 0.895 63 T HN 0.837 nan 8.240 nan 0.000 0.465 64 R N -0.248 120.222 120.500 -0.049 0.000 2.780 64 R HA 0.558 4.897 4.340 -0.000 0.000 0.280 64 R C -1.817 174.484 176.300 0.001 0.000 1.016 64 R CA -1.090 55.001 56.100 -0.015 0.000 0.854 64 R CB 1.354 31.654 30.300 0.001 0.000 1.293 64 R HN -0.032 nan 8.270 nan 0.000 0.483 65 R N 1.341 121.856 120.500 0.025 0.000 2.562 65 R HA 0.570 4.910 4.340 -0.000 0.000 0.298 65 R C -1.283 175.056 176.300 0.065 0.000 0.961 65 R CA -0.693 55.436 56.100 0.048 0.000 0.881 65 R CB 1.446 31.766 30.300 0.033 0.000 1.159 65 R HN 0.622 nan 8.270 nan 0.000 0.450 66 L N 3.665 124.946 121.223 0.096 0.000 2.356 66 L HA 0.404 4.743 4.340 -0.000 0.000 0.277 66 L C 1.429 178.334 176.870 0.058 0.000 0.996 66 L CA -0.728 54.163 54.840 0.085 0.000 0.822 66 L CB 2.147 44.280 42.059 0.124 0.000 1.256 66 L HN 0.979 nan 8.230 nan 0.000 0.413 67 G N 1.974 110.797 108.800 0.038 0.000 2.469 67 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.219 67 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.219 67 G C 0.506 175.417 174.900 0.018 0.000 1.150 67 G CA 0.857 45.973 45.100 0.026 0.000 0.763 67 G HN 0.527 nan 8.290 nan 0.000 0.561 68 T N -1.697 112.863 114.554 0.011 0.000 2.956 68 T HA 0.505 4.855 4.350 -0.000 0.000 0.312 68 T C -1.717 172.965 174.700 -0.029 0.000 1.151 68 T CA -0.352 61.743 62.100 -0.008 0.000 1.024 68 T CB 2.710 71.573 68.868 -0.009 0.000 1.140 68 T HN 0.288 nan 8.240 nan 0.000 0.473 69 V N 3.556 123.427 119.914 -0.072 0.000 2.777 69 V HA 0.746 4.866 4.120 -0.000 0.000 0.306 69 V C -1.835 174.163 176.094 -0.161 0.000 1.112 69 V CA -0.903 61.317 62.300 -0.134 0.000 0.917 69 V CB 1.874 33.547 31.823 -0.250 0.000 1.018 69 V HN 0.796 nan 8.190 nan 0.000 0.426 70 L N 7.885 129.030 121.223 -0.130 0.000 2.265 70 L HA 0.683 5.023 4.340 -0.000 0.000 0.289 70 L C -0.698 176.089 176.870 -0.138 0.000 1.033 70 L CA 0.270 55.047 54.840 -0.105 0.000 0.814 70 L CB 1.021 43.045 42.059 -0.057 0.000 1.203 70 L HN 0.612 nan 8.230 nan 0.000 0.423 71 I N 5.302 125.781 120.570 -0.151 0.000 2.336 71 I HA 0.414 4.584 4.170 -0.000 0.000 0.292 71 I C 0.291 176.372 176.117 -0.059 0.000 0.991 71 I CA -0.699 60.513 61.300 -0.146 0.000 1.227 71 I CB 1.086 38.959 38.000 -0.211 0.000 1.366 71 I HN 0.525 nan 8.210 nan 0.000 0.466 72 R N 3.984 124.462 120.500 -0.037 0.000 2.401 72 R HA 0.131 4.471 4.340 -0.000 0.000 0.299 72 R C 1.339 177.641 176.300 0.004 0.000 1.064 72 R CA 0.024 56.118 56.100 -0.011 0.000 1.000 72 R CB 0.844 31.137 30.300 -0.013 0.000 0.973 72 R HN 0.934 nan 8.270 nan 0.000 0.438 73 G N 2.342 111.159 108.800 0.029 0.000 2.475 73 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.220 73 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.220 73 G C 1.001 175.921 174.900 0.033 0.000 1.125 73 G CA 1.030 46.156 45.100 0.044 0.000 0.755 73 G HN 0.702 nan 8.290 nan 0.000 0.565 74 D N 0.458 120.873 120.400 0.025 0.000 2.311 74 D HA -0.077 4.563 4.640 -0.000 0.000 0.212 74 D C 1.988 178.297 176.300 0.014 0.000 0.972 74 D CA 0.870 54.881 54.000 0.019 0.000 0.887 74 D CB -0.133 40.672 40.800 0.007 0.000 0.915 74 D HN 0.290 nan 8.370 nan 0.000 0.497 75 N N -0.309 118.399 118.700 0.012 0.000 2.353 75 N HA 0.053 4.793 4.740 -0.000 0.000 0.185 75 N C 0.114 175.627 175.510 0.005 0.000 1.098 75 N CA 0.084 53.141 53.050 0.012 0.000 0.872 75 N CB 0.859 39.358 38.487 0.019 0.000 0.970 75 N HN 0.322 nan 8.380 nan 0.000 0.467 76 I N 0.955 121.528 120.570 0.004 0.000 2.474 76 I HA 0.024 4.194 4.170 -0.000 0.000 0.287 76 I C 1.356 177.467 176.117 -0.010 0.000 1.048 76 I CA -0.284 61.009 61.300 -0.012 0.000 1.383 76 I CB 1.668 39.666 38.000 -0.004 0.000 1.412 76 I HN -0.242 nan 8.210 nan 0.000 0.531 77 V N 6.042 125.927 119.914 -0.049 0.000 2.627 77 V HA 0.035 4.155 4.120 -0.000 0.000 0.239 77 V C -0.288 175.860 176.094 0.090 0.000 1.077 77 V CA 0.752 63.050 62.300 -0.003 0.000 1.103 77 V CB -0.019 31.777 31.823 -0.045 0.000 0.802 77 V HN 0.781 nan 8.190 nan 0.000 0.482 78 Y N -1.955 118.351 120.300 0.009 0.000 2.638 78 Y HA 0.794 5.344 4.550 -0.000 0.000 0.335 78 Y C -1.314 174.585 175.900 -0.002 0.000 1.155 78 Y CA -2.311 55.788 58.100 -0.001 0.000 1.046 78 Y CB 1.083 39.541 38.460 -0.002 0.000 1.303 78 Y HN -0.020 nan 8.280 nan 0.000 0.460 79 I N 2.166 122.918 120.570 0.304 0.000 2.533 79 I HA 0.582 4.752 4.170 -0.000 0.000 0.290 79 I C -0.863 175.361 176.117 0.177 0.000 1.056 79 I CA -0.821 60.584 61.300 0.176 0.000 1.057 79 I CB 2.307 40.328 38.000 0.035 0.000 1.240 79 I HN 0.704 nan 8.210 nan 0.000 0.423 80 S N 7.237 123.032 115.700 0.158 0.000 2.571 80 S HA 0.624 5.094 4.470 -0.000 0.000 0.284 80 S C -2.622 172.009 174.600 0.051 0.000 1.128 80 S CA -1.341 56.912 58.200 0.088 0.000 0.970 80 S CB 1.744 65.005 63.200 0.102 0.000 1.039 80 S HN 0.355 nan 8.310 nan 0.000 0.485 81 P HA 0.000 nan 4.420 nan 0.000 0.000 81 P CA 0.000 63.108 63.100 0.013 0.000 0.000 81 P CB 0.000 31.700 31.700 -0.001 0.000 0.000