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 2qow_1_S DATA FIRST_RESID 1 DATA SEQUENCE PRSLKKGPFI DLHLLKKVEK AVESGDKKPL RTWSRRSTIF PNMIGLTIAV DATA SEQUENCE HNGRQHVPVF VTDEMVGHKL GEFAPTRTYR 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.292 177.300 -0.014 0.000 1.155 1 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 1 P CB 0.000 31.692 31.700 -0.013 0.000 0.726 2 R N -1.033 119.465 120.500 -0.003 0.000 3.922 2 R HA -0.104 4.236 4.340 -0.000 0.000 0.447 2 R C 0.236 176.539 176.300 0.004 0.000 1.035 2 R CA 1.287 57.389 56.100 0.003 0.000 1.289 2 R CB -2.849 27.440 30.300 -0.018 0.000 1.906 2 R HN 0.565 nan 8.270 nan 0.000 0.540 3 S N 0.526 116.226 115.700 0.000 0.000 2.887 3 S HA -0.007 4.463 4.470 -0.000 0.000 0.337 3 S C 1.239 175.844 174.600 0.009 0.000 1.209 3 S CA 0.386 58.587 58.200 0.001 0.000 1.186 3 S CB 0.101 63.301 63.200 -0.001 0.000 0.925 3 S HN 0.304 nan 8.310 nan 0.000 0.522 4 L N 2.830 124.060 121.223 0.012 0.000 2.858 4 L HA 0.129 4.469 4.340 -0.000 0.000 0.251 4 L C 0.941 177.821 176.870 0.016 0.000 1.149 4 L CA -0.067 54.787 54.840 0.023 0.000 0.955 4 L CB 0.025 42.110 42.059 0.043 0.000 1.289 4 L HN 0.613 nan 8.230 nan 0.000 0.542 5 K N 0.060 120.464 120.400 0.007 0.000 11.017 5 K HA -0.271 4.049 4.320 -0.000 0.000 0.514 5 K C -0.177 176.426 176.600 0.005 0.000 0.416 5 K CA 1.828 58.118 56.287 0.004 0.000 1.853 5 K CB -1.076 31.427 32.500 0.004 0.000 0.797 5 K HN -0.033 nan 8.250 nan 0.000 1.242 6 K N 0.830 121.237 120.400 0.011 0.000 2.668 6 K HA 0.530 4.850 4.320 -0.000 0.000 0.246 6 K C -0.415 176.202 176.600 0.028 0.000 0.976 6 K CA 0.126 56.422 56.287 0.014 0.000 0.902 6 K CB 1.753 34.259 32.500 0.011 0.000 1.172 6 K HN 0.834 nan 8.250 nan 0.000 0.452 7 G N 3.630 112.453 108.800 0.038 0.000 2.743 7 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.192 7 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.192 7 G C -2.760 172.204 174.900 0.107 0.000 1.077 7 G CA -1.071 44.071 45.100 0.069 0.000 0.956 7 G HN 0.300 nan 8.290 nan 0.000 0.556 8 P HA 0.234 nan 4.420 nan 0.000 0.259 8 P C 0.249 177.668 177.300 0.198 0.000 1.211 8 P CA 0.093 63.257 63.100 0.108 0.000 0.810 8 P CB -0.012 31.698 31.700 0.017 0.000 0.815 9 F N 5.046 125.039 119.950 0.072 0.000 2.459 9 F HA 0.324 4.851 4.527 -0.000 0.000 0.346 9 F C 0.223 176.088 175.800 0.109 0.000 1.128 9 F CA -0.162 57.883 58.000 0.074 0.000 1.268 9 F CB 0.487 39.513 39.000 0.042 0.000 1.161 9 F HN 0.154 nan 8.300 nan 0.000 0.583 10 I N 2.756 122.724 120.570 -1.003 0.000 2.608 10 I HA 0.191 4.361 4.170 -0.000 0.000 0.280 10 I C -1.232 174.242 176.117 -1.071 0.000 1.186 10 I CA -0.994 59.837 61.300 -0.781 0.000 1.081 10 I CB 0.887 38.695 38.000 -0.319 0.000 1.272 10 I HN 0.399 nan 8.210 nan 0.000 0.460 11 D N 4.011 123.737 120.400 -1.123 0.000 2.749 11 D HA -0.072 4.568 4.640 -0.000 0.000 0.222 11 D C 1.167 177.097 176.300 -0.617 0.000 1.131 11 D CA 0.530 54.038 54.000 -0.819 0.000 0.845 11 D CB 1.145 41.536 40.800 -0.681 0.000 1.196 11 D HN 0.630 nan 8.370 nan 0.000 0.503 12 L N 2.261 123.192 121.223 -0.486 0.000 2.551 12 L HA -0.142 4.198 4.340 -0.000 0.000 0.228 12 L C 1.340 178.188 176.870 -0.036 0.000 1.153 12 L CA 0.634 55.365 54.840 -0.182 0.000 0.851 12 L CB -0.140 41.919 42.059 -0.001 0.000 0.959 12 L HN 0.534 nan 8.230 nan 0.000 0.451 13 H N -1.009 118.034 119.070 -0.045 0.000 2.535 13 H HA -0.036 4.520 4.556 -0.000 0.000 0.273 13 H C 1.875 177.179 175.328 -0.039 0.000 0.983 13 H CA 1.076 57.114 56.048 -0.017 0.000 1.238 13 H CB -0.161 29.618 29.762 0.028 0.000 1.412 13 H HN 0.426 nan 8.280 nan 0.000 0.562 14 L N -1.856 119.334 121.223 -0.055 0.000 2.269 14 L HA 0.212 4.552 4.340 -0.000 0.000 0.200 14 L C 2.149 178.918 176.870 -0.167 0.000 1.069 14 L CA 0.799 55.574 54.840 -0.109 0.000 0.804 14 L CB -0.880 41.074 42.059 -0.175 0.000 0.987 14 L HN -0.010 nan 8.230 nan 0.000 0.468 15 L N 0.035 121.120 121.223 -0.229 0.000 2.353 15 L HA -0.093 4.247 4.340 -0.000 0.000 0.220 15 L C 2.671 179.461 176.870 -0.132 0.000 1.133 15 L CA 0.875 55.574 54.840 -0.235 0.000 0.798 15 L CB -0.323 41.580 42.059 -0.260 0.000 0.922 15 L HN 0.424 nan 8.230 nan 0.000 0.445 16 K N 0.274 120.624 120.400 -0.084 0.000 2.026 16 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 16 K C 1.927 178.497 176.600 -0.049 0.000 1.048 16 K CA 1.334 57.595 56.287 -0.043 0.000 0.929 16 K CB 0.127 32.625 32.500 -0.003 0.000 0.713 16 K HN 0.219 nan 8.250 nan 0.000 0.439 17 K N 0.600 120.966 120.400 -0.057 0.000 2.116 17 K HA -0.042 4.278 4.320 -0.000 0.000 0.203 17 K C 2.155 178.706 176.600 -0.082 0.000 1.052 17 K CA 0.578 56.828 56.287 -0.062 0.000 0.952 17 K CB -0.761 31.703 32.500 -0.061 0.000 0.729 17 K HN 0.050 nan 8.250 nan 0.000 0.446 18 V N 1.810 121.659 119.914 -0.109 0.000 2.343 18 V HA -0.195 3.925 4.120 -0.000 0.000 0.247 18 V C 1.897 177.937 176.094 -0.091 0.000 1.051 18 V CA 1.911 64.139 62.300 -0.119 0.000 1.036 18 V CB -0.118 31.606 31.823 -0.165 0.000 0.654 18 V HN 0.189 nan 8.190 nan 0.000 0.451 19 E N -0.104 120.045 120.200 -0.085 0.000 2.418 19 E HA -0.093 4.257 4.350 -0.000 0.000 0.197 19 E C 2.020 178.593 176.600 -0.045 0.000 1.026 19 E CA 0.620 56.985 56.400 -0.058 0.000 0.862 19 E CB -0.141 29.526 29.700 -0.054 0.000 0.799 19 E HN 0.497 nan 8.360 nan 0.000 0.518 20 K N -1.164 119.207 120.400 -0.049 0.000 2.353 20 K HA 0.210 4.530 4.320 -0.000 0.000 0.195 20 K C 1.156 177.730 176.600 -0.042 0.000 1.031 20 K CA 0.651 56.914 56.287 -0.039 0.000 1.079 20 K CB 0.503 32.981 32.500 -0.035 0.000 0.857 20 K HN 0.095 nan 8.250 nan 0.000 0.535 21 A N 0.114 122.902 122.820 -0.054 0.000 2.013 21 A HA 0.078 4.398 4.320 -0.000 0.000 0.204 21 A C 1.956 179.509 177.584 -0.051 0.000 1.262 21 A CA 0.120 52.122 52.037 -0.058 0.000 0.800 21 A CB -0.152 18.800 19.000 -0.079 0.000 0.909 21 A HN 0.006 nan 8.150 nan 0.000 0.472 22 V N 1.635 121.519 119.914 -0.050 0.000 2.277 22 V HA -0.384 3.736 4.120 -0.000 0.000 0.253 22 V C 2.609 178.687 176.094 -0.027 0.000 1.067 22 V CA 2.890 65.168 62.300 -0.038 0.000 1.047 22 V CB -0.822 30.983 31.823 -0.030 0.000 0.649 22 V HN 0.930 nan 8.190 nan 0.000 0.447 23 E N 0.549 120.734 120.200 -0.025 0.000 2.216 23 E HA -0.093 4.257 4.350 -0.000 0.000 0.192 23 E C 1.940 178.528 176.600 -0.019 0.000 0.973 23 E CA 0.993 57.382 56.400 -0.018 0.000 0.851 23 E CB -0.547 29.144 29.700 -0.015 0.000 0.804 23 E HN 0.597 nan 8.360 nan 0.000 0.477 24 S N 0.106 115.791 115.700 -0.024 0.000 2.603 24 S HA 0.261 4.731 4.470 -0.000 0.000 0.229 24 S C 1.134 175.719 174.600 -0.025 0.000 0.972 24 S CA 0.054 58.240 58.200 -0.023 0.000 0.935 24 S CB -0.751 62.433 63.200 -0.027 0.000 0.769 24 S HN 0.729 nan 8.310 nan 0.000 0.536 25 G N 0.956 109.739 108.800 -0.027 0.000 2.757 25 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.638 25 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.638 25 G C -1.303 173.574 174.900 -0.039 0.000 1.344 25 G CA -0.390 44.694 45.100 -0.027 0.000 0.855 25 G HN 0.461 nan 8.290 nan 0.000 0.537 26 D N 1.131 121.509 120.400 -0.038 0.000 2.312 26 D HA 0.612 5.252 4.640 -0.000 0.000 0.248 26 D C 0.792 177.064 176.300 -0.046 0.000 1.086 26 D CA 0.406 54.372 54.000 -0.055 0.000 0.948 26 D CB 1.803 42.575 40.800 -0.046 0.000 1.162 26 D HN 0.849 nan 8.370 nan 0.000 0.446 27 K N -1.017 119.345 120.400 -0.063 0.000 1.710 27 K HA 0.130 4.450 4.320 -0.000 0.000 0.264 27 K C -0.382 176.185 176.600 -0.054 0.000 0.680 27 K CA -0.831 55.429 56.287 -0.045 0.000 0.412 27 K CB 0.203 32.678 32.500 -0.042 0.000 2.242 27 K HN 0.250 nan 8.250 nan 0.000 0.759 28 K N 2.600 122.970 120.400 -0.050 0.000 2.397 28 K HA 0.175 4.495 4.320 -0.000 0.000 0.265 28 K C -2.172 174.371 176.600 -0.096 0.000 0.982 28 K CA -0.735 55.521 56.287 -0.052 0.000 0.931 28 K CB -0.135 32.336 32.500 -0.048 0.000 0.943 28 K HN 0.294 nan 8.250 nan 0.000 0.501 29 P HA 0.076 nan 4.420 nan 0.000 0.280 29 P C -0.474 176.727 177.300 -0.165 0.000 1.278 29 P CA -0.219 62.793 63.100 -0.147 0.000 0.787 29 P CB 0.351 32.005 31.700 -0.077 0.000 1.163 30 L N -0.172 120.937 121.223 -0.190 0.000 2.401 30 L HA 0.409 4.749 4.340 -0.000 0.000 0.263 30 L C 0.157 176.881 176.870 -0.244 0.000 1.004 30 L CA -0.797 53.929 54.840 -0.189 0.000 0.881 30 L CB 1.089 43.046 42.059 -0.170 0.000 1.219 30 L HN 0.111 nan 8.230 nan 0.000 0.441 31 R N 1.847 122.141 120.500 -0.343 0.000 2.357 31 R HA 0.482 4.822 4.340 -0.000 0.000 0.330 31 R C -0.249 175.730 176.300 -0.535 0.000 1.102 31 R CA 0.124 55.842 56.100 -0.637 0.000 0.974 31 R CB 0.220 29.950 30.300 -0.951 0.000 1.002 31 R HN 0.476 nan 8.270 nan 0.000 0.463 32 T N 0.266 114.522 114.554 -0.498 0.000 2.754 32 T HA 0.382 4.732 4.350 -0.000 0.000 0.296 32 T C -0.269 174.132 174.700 -0.499 0.000 1.205 32 T CA -0.760 61.087 62.100 -0.421 0.000 1.009 32 T CB 1.266 70.102 68.868 -0.052 0.000 1.368 32 T HN 0.594 nan 8.240 nan 0.000 0.509 33 W N 1.197 122.573 121.300 0.126 0.000 2.467 33 W HA 0.181 4.841 4.660 -0.000 0.000 0.369 33 W C 1.381 177.952 176.519 0.087 0.000 0.938 33 W CA -0.409 57.002 57.345 0.109 0.000 1.845 33 W CB 0.016 29.509 29.460 0.056 0.000 1.167 33 W HN 0.789 nan 8.180 nan 0.000 0.558 34 S N 0.713 116.549 115.700 0.226 0.000 2.803 34 S HA -0.154 4.316 4.470 -0.000 0.000 0.226 34 S C 1.773 176.443 174.600 0.116 0.000 0.962 34 S CA 0.212 58.490 58.200 0.129 0.000 0.968 34 S CB -0.511 62.705 63.200 0.026 0.000 0.786 34 S HN 0.449 nan 8.310 nan 0.000 0.527 35 R N 2.479 123.072 120.500 0.155 0.000 2.154 35 R HA -0.192 4.148 4.340 -0.000 0.000 0.248 35 R C 2.037 178.433 176.300 0.160 0.000 1.155 35 R CA 1.717 57.912 56.100 0.157 0.000 0.979 35 R CB -0.848 29.556 30.300 0.173 0.000 0.869 35 R HN 0.605 nan 8.270 nan 0.000 0.452 36 R N 1.205 121.799 120.500 0.158 0.000 2.341 36 R HA 0.091 4.431 4.340 -0.000 0.000 0.213 36 R C -0.030 176.362 176.300 0.155 0.000 1.082 36 R CA 0.712 56.906 56.100 0.157 0.000 1.017 36 R CB -0.134 30.267 30.300 0.168 0.000 0.860 36 R HN 0.121 nan 8.270 nan 0.000 0.473 37 S N 0.514 116.287 115.700 0.122 0.000 2.646 37 S HA 0.228 4.698 4.470 -0.000 0.000 0.276 37 S C -0.010 174.695 174.600 0.175 0.000 1.222 37 S CA -0.664 57.599 58.200 0.105 0.000 1.014 37 S CB 2.019 65.217 63.200 -0.004 0.000 0.991 37 S HN 0.000 nan 8.310 nan 0.000 0.533 38 T N 2.032 116.721 114.554 0.225 0.000 2.913 38 T HA 0.399 4.749 4.350 -0.000 0.000 0.287 38 T C 0.681 175.573 174.700 0.320 0.000 1.008 38 T CA -0.439 61.798 62.100 0.229 0.000 1.067 38 T CB 0.018 68.963 68.868 0.128 0.000 0.996 38 T HN 0.379 nan 8.240 nan 0.000 0.513 39 I N 1.797 122.509 120.570 0.236 0.000 3.045 39 I HA 0.144 4.314 4.170 -0.000 0.000 0.288 39 I C -0.316 175.958 176.117 0.262 0.000 1.238 39 I CA 0.324 61.751 61.300 0.210 0.000 1.396 39 I CB 0.136 38.184 38.000 0.081 0.000 1.355 39 I HN 0.384 nan 8.210 nan 0.000 0.601 40 F N 3.628 123.561 119.950 -0.028 0.000 2.547 40 F HA 0.359 4.886 4.527 -0.000 0.000 0.316 40 F C -1.578 174.205 175.800 -0.028 0.000 1.121 40 F CA -1.969 56.015 58.000 -0.026 0.000 0.911 40 F CB 1.759 40.735 39.000 -0.040 0.000 1.179 40 F HN 0.285 nan 8.300 nan 0.000 0.443 41 P HA -0.152 nan 4.420 nan 0.000 0.220 41 P C 0.572 177.908 177.300 0.060 0.000 1.148 41 P CA 1.647 64.770 63.100 0.038 0.000 0.803 41 P CB 0.051 31.749 31.700 -0.004 0.000 0.782 42 N N 0.338 119.100 118.700 0.104 0.000 2.309 42 N HA -0.110 4.630 4.740 -0.000 0.000 0.182 42 N C 1.614 177.149 175.510 0.041 0.000 1.018 42 N CA 1.042 54.135 53.050 0.073 0.000 0.876 42 N CB -1.180 37.363 38.487 0.094 0.000 0.972 42 N HN 0.129 nan 8.380 nan 0.000 0.434 43 M N 0.612 120.247 119.600 0.058 0.000 2.568 43 M HA 0.205 4.685 4.480 -0.000 0.000 0.226 43 M C 0.351 176.642 176.300 -0.014 0.000 1.148 43 M CA -0.233 55.063 55.300 -0.007 0.000 1.007 43 M CB -0.055 32.533 32.600 -0.019 0.000 1.651 43 M HN 0.223 nan 8.290 nan 0.000 0.488 44 I N 2.550 123.127 120.570 0.012 0.000 2.919 44 I HA -0.068 4.102 4.170 -0.000 0.000 0.299 44 I C 1.074 177.205 176.117 0.023 0.000 1.221 44 I CA 0.995 62.304 61.300 0.016 0.000 1.424 44 I CB 0.195 38.207 38.000 0.020 0.000 1.358 44 I HN 0.703 nan 8.210 nan 0.000 0.551 45 G N 6.758 115.595 108.800 0.062 0.000 2.356 45 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.296 45 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.296 45 G C -0.134 174.817 174.900 0.085 0.000 1.022 45 G CA -0.151 45.051 45.100 0.169 0.000 0.961 45 G HN 0.483 nan 8.290 nan 0.000 0.510 46 L N 0.442 121.566 121.223 -0.166 0.000 2.334 46 L HA 0.457 4.797 4.340 -0.000 0.000 0.275 46 L C 1.142 177.289 176.870 -1.206 0.000 1.036 46 L CA -0.049 54.518 54.840 -0.456 0.000 0.807 46 L CB 1.274 43.169 42.059 -0.274 0.000 1.231 46 L HN 0.219 nan 8.230 nan 0.000 0.438 47 T N 3.966 117.783 114.554 -1.228 0.000 2.825 47 T HA 0.362 4.712 4.350 -0.000 0.000 0.270 47 T C 0.189 174.485 174.700 -0.674 0.000 0.919 47 T CA 0.113 61.407 62.100 -1.345 0.000 1.159 47 T CB -0.817 67.738 68.868 -0.523 0.000 0.889 47 T HN 0.271 nan 8.240 nan 0.000 0.565 48 I N 1.737 121.974 120.570 -0.556 0.000 2.545 48 I HA 0.634 4.804 4.170 -0.000 0.000 0.292 48 I C -0.099 175.967 176.117 -0.085 0.000 1.040 48 I CA -1.276 59.881 61.300 -0.239 0.000 1.068 48 I CB 2.046 39.932 38.000 -0.190 0.000 1.251 48 I HN 0.536 nan 8.210 nan 0.000 0.424 49 A N 5.924 128.681 122.820 -0.106 0.000 2.285 49 A HA 0.751 5.071 4.320 -0.000 0.000 0.310 49 A C -0.714 176.838 177.584 -0.052 0.000 1.266 49 A CA -0.541 51.459 52.037 -0.062 0.000 0.832 49 A CB 0.836 19.749 19.000 -0.145 0.000 1.163 49 A HN 0.454 nan 8.150 nan 0.000 0.499 50 V N 4.748 124.667 119.914 0.010 0.000 2.333 50 V HA 0.199 4.319 4.120 -0.000 0.000 0.274 50 V C 0.487 176.590 176.094 0.016 0.000 1.028 50 V CA -0.630 61.676 62.300 0.009 0.000 0.851 50 V CB 0.642 32.496 31.823 0.051 0.000 1.000 50 V HN 0.928 nan 8.190 nan 0.000 0.456 51 H N 5.802 124.750 119.070 -0.203 0.000 2.690 51 H HA 0.194 4.750 4.556 -0.000 0.000 0.365 51 H C 0.446 175.734 175.328 -0.068 0.000 1.142 51 H CA 0.593 56.452 56.048 -0.315 0.000 1.417 51 H CB 1.514 30.800 29.762 -0.793 0.000 1.446 51 H HN 0.799 nan 8.280 nan 0.000 0.599 52 N N 1.951 120.708 118.700 0.095 0.000 2.804 52 N HA 0.081 4.821 4.740 -0.000 0.000 0.250 52 N C 1.168 176.862 175.510 0.307 0.000 1.024 52 N CA 0.778 53.943 53.050 0.193 0.000 0.995 52 N CB 0.268 38.779 38.487 0.039 0.000 1.690 52 N HN 0.563 nan 8.380 nan 0.000 0.515 53 G N -0.233 108.676 108.800 0.181 0.000 2.371 53 G HA2 0.194 4.154 3.960 -0.000 0.000 0.205 53 G HA3 0.194 4.154 3.960 -0.000 0.000 0.205 53 G C 1.383 176.453 174.900 0.282 0.000 1.486 53 G CA -0.008 45.250 45.100 0.263 0.000 0.553 53 G HN 0.206 nan 8.290 nan 0.000 1.124 54 R N -0.993 119.494 120.500 -0.022 0.000 2.056 54 R HA 0.471 4.811 4.340 -0.000 0.000 0.215 54 R C 0.805 176.963 176.300 -0.237 0.000 1.205 54 R CA 0.587 56.662 56.100 -0.041 0.000 1.020 54 R CB 0.041 30.304 30.300 -0.062 0.000 0.911 54 R HN 0.139 nan 8.270 nan 0.000 0.451 55 Q N -0.318 119.075 119.800 -0.678 0.000 2.943 55 Q HA 0.271 4.611 4.340 -0.000 0.000 0.328 55 Q C -1.325 174.071 176.000 -1.005 0.000 0.934 55 Q CA -0.752 54.565 55.803 -0.810 0.000 0.782 55 Q CB 1.572 30.192 28.738 -0.196 0.000 1.470 55 Q HN 0.260 nan 8.270 nan 0.000 0.503 56 H N -0.691 118.182 119.070 -0.328 0.000 2.487 56 H HA 0.506 5.062 4.556 -0.000 0.000 0.333 56 H C 0.038 175.285 175.328 -0.134 0.000 1.114 56 H CA -0.749 55.166 56.048 -0.221 0.000 1.310 56 H CB 0.685 30.331 29.762 -0.193 0.000 1.462 56 H HN 0.236 nan 8.280 nan 0.000 0.516 57 V N 0.547 120.473 119.914 0.020 0.000 2.547 57 V HA 0.506 4.626 4.120 -0.000 0.000 0.299 57 V C -2.491 173.635 176.094 0.055 0.000 1.040 57 V CA -2.691 59.624 62.300 0.025 0.000 0.913 57 V CB 1.678 33.511 31.823 0.017 0.000 0.992 57 V HN 0.680 nan 8.190 nan 0.000 0.449 58 P HA 0.378 nan 4.420 nan 0.000 0.271 58 P C -0.783 176.593 177.300 0.126 0.000 1.220 58 P CA 0.058 63.227 63.100 0.116 0.000 0.768 58 P CB 1.293 33.041 31.700 0.081 0.000 0.848 59 V N 0.974 121.040 119.914 0.254 0.000 2.809 59 V HA 0.447 4.567 4.120 -0.000 0.000 0.290 59 V C -0.947 175.418 176.094 0.452 0.000 1.305 59 V CA -0.788 61.649 62.300 0.228 0.000 0.939 59 V CB 0.849 32.720 31.823 0.079 0.000 1.081 59 V HN 0.349 nan 8.190 nan 0.000 0.439 60 F N 2.039 121.937 119.950 -0.087 0.000 2.427 60 F HA 0.585 5.112 4.527 -0.000 0.000 0.346 60 F C 0.721 176.453 175.800 -0.114 0.000 1.120 60 F CA -1.647 56.301 58.000 -0.086 0.000 1.033 60 F CB 2.177 41.140 39.000 -0.061 0.000 1.126 60 F HN 0.394 nan 8.300 nan 0.000 0.462 61 V N 3.581 123.516 119.914 0.035 0.000 2.621 61 V HA -0.158 3.962 4.120 -0.000 0.000 0.300 61 V C 0.647 176.732 176.094 -0.015 0.000 1.031 61 V CA 0.602 62.877 62.300 -0.042 0.000 1.210 61 V CB -0.604 31.207 31.823 -0.021 0.000 0.864 61 V HN 0.844 nan 8.190 nan 0.000 0.477 62 T N 3.897 118.410 114.554 -0.069 0.000 2.773 62 T HA 0.014 4.364 4.350 -0.000 0.000 0.337 62 T C 1.145 175.837 174.700 -0.014 0.000 1.086 62 T CA 0.320 62.399 62.100 -0.036 0.000 0.998 62 T CB 0.427 69.262 68.868 -0.055 0.000 1.281 62 T HN 0.864 nan 8.240 nan 0.000 0.525 63 D N 0.280 120.678 120.400 -0.003 0.000 2.092 63 D HA -0.099 4.541 4.640 -0.000 0.000 0.203 63 D C 1.941 178.250 176.300 0.014 0.000 0.978 63 D CA 1.168 55.172 54.000 0.008 0.000 0.861 63 D CB -0.013 40.793 40.800 0.010 0.000 1.005 63 D HN 0.608 nan 8.370 nan 0.000 0.450 64 E N 0.400 120.613 120.200 0.023 0.000 2.285 64 E HA -0.020 4.330 4.350 -0.000 0.000 0.194 64 E C 0.975 177.617 176.600 0.070 0.000 0.997 64 E CA 0.034 56.462 56.400 0.046 0.000 0.845 64 E CB -0.708 29.027 29.700 0.059 0.000 0.782 64 E HN 0.330 nan 8.360 nan 0.000 0.491 65 M N 2.568 122.186 119.600 0.029 0.000 3.047 65 M HA 0.003 4.483 4.480 -0.000 0.000 0.296 65 M C 0.004 176.328 176.300 0.041 0.000 1.669 65 M CA 0.573 55.874 55.300 0.003 0.000 1.574 65 M CB 0.018 32.516 32.600 -0.170 0.000 1.656 65 M HN 0.176 nan 8.290 nan 0.000 0.481 66 V N 1.490 121.501 119.914 0.162 0.000 3.283 66 V HA 0.395 4.515 4.120 -0.000 0.000 0.265 66 V C 0.904 177.058 176.094 0.099 0.000 1.672 66 V CA 0.605 62.957 62.300 0.088 0.000 1.020 66 V CB 0.002 31.831 31.823 0.011 0.000 0.854 66 V HN 0.641 nan 8.190 nan 0.000 0.408 67 G N 0.233 109.149 108.800 0.194 0.000 3.959 67 G HA2 0.556 4.516 3.960 -0.000 0.000 0.298 67 G HA3 0.556 4.516 3.960 -0.000 0.000 0.298 67 G C -0.226 174.582 174.900 -0.153 0.000 1.211 67 G CA -0.024 45.068 45.100 -0.013 0.000 1.001 67 G HN 0.647 nan 8.290 nan 0.000 0.561 68 H N -0.620 118.541 119.070 0.153 0.000 2.907 68 H HA 0.511 5.067 4.556 -0.000 0.000 0.361 68 H C -0.415 175.069 175.328 0.259 0.000 1.194 68 H CA -0.930 55.256 56.048 0.230 0.000 1.152 68 H CB 1.235 31.244 29.762 0.412 0.000 1.867 68 H HN -0.195 nan 8.280 nan 0.000 0.561 69 K N 1.548 122.169 120.400 0.369 0.000 2.258 69 K HA 0.083 4.403 4.320 -0.000 0.000 0.284 69 K C 0.603 177.446 176.600 0.404 0.000 1.051 69 K CA -0.389 56.072 56.287 0.291 0.000 0.923 69 K CB 1.665 34.279 32.500 0.190 0.000 1.046 69 K HN 0.397 nan 8.250 nan 0.000 0.474 70 L N 3.234 124.654 121.223 0.328 0.000 2.351 70 L HA -0.162 4.178 4.340 -0.000 0.000 0.220 70 L C 1.928 179.007 176.870 0.348 0.000 1.127 70 L CA 1.791 56.826 54.840 0.325 0.000 0.786 70 L CB -0.537 41.615 42.059 0.156 0.000 0.914 70 L HN 0.949 nan 8.230 nan 0.000 0.443 71 G N -0.681 108.273 108.800 0.257 0.000 2.402 71 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.216 71 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.216 71 G C 1.282 176.264 174.900 0.136 0.000 1.162 71 G CA 0.591 45.801 45.100 0.185 0.000 0.777 71 G HN 0.663 nan 8.290 nan 0.000 0.539 72 E N -0.311 119.932 120.200 0.072 0.000 2.515 72 E HA 0.001 4.351 4.350 -0.000 0.000 0.201 72 E C 0.487 176.932 176.600 -0.258 0.000 1.071 72 E CA 0.136 56.466 56.400 -0.117 0.000 0.880 72 E CB -0.333 29.237 29.700 -0.216 0.000 0.828 72 E HN 0.455 nan 8.360 nan 0.000 0.540 73 F N 1.668 121.642 119.950 0.041 0.000 2.898 73 F HA 0.456 4.983 4.527 -0.000 0.000 0.290 73 F C 0.224 176.039 175.800 0.024 0.000 1.195 73 F CA -0.185 57.828 58.000 0.022 0.000 1.387 73 F CB 1.074 40.084 39.000 0.018 0.000 0.976 73 F HN 0.079 nan 8.300 nan 0.000 0.510 74 A N 1.322 124.214 122.820 0.119 0.000 2.333 74 A HA 0.292 4.612 4.320 -0.000 0.000 0.298 74 A C -2.868 174.749 177.584 0.054 0.000 1.239 74 A CA -0.957 51.132 52.037 0.087 0.000 0.896 74 A CB -0.161 18.897 19.000 0.097 0.000 1.421 74 A HN -0.020 nan 8.150 nan 0.000 0.433 75 P HA 0.101 nan 4.420 nan 0.000 0.260 75 P C 1.091 178.412 177.300 0.035 0.000 1.207 75 P CA 0.589 63.706 63.100 0.029 0.000 0.780 75 P CB 0.638 32.352 31.700 0.024 0.000 0.789 76 T N 3.496 118.076 114.554 0.043 0.000 2.652 76 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 76 T C 1.334 176.058 174.700 0.040 0.000 1.039 76 T CA 1.213 63.342 62.100 0.049 0.000 1.153 76 T CB -0.354 68.554 68.868 0.067 0.000 0.863 76 T HN 0.555 nan 8.240 nan 0.000 0.428 77 R N 1.514 122.037 120.500 0.038 0.000 3.271 77 R HA 0.338 4.678 4.340 -0.000 0.000 0.245 77 R C -0.514 175.815 176.300 0.048 0.000 1.112 77 R CA 0.088 56.211 56.100 0.039 0.000 1.102 77 R CB -0.428 29.889 30.300 0.029 0.000 0.928 77 R HN 0.113 nan 8.270 nan 0.000 0.497 78 T N -0.659 113.935 114.554 0.068 0.000 3.579 78 T HA 0.220 4.570 4.350 -0.000 0.000 0.360 78 T C -2.033 172.766 174.700 0.165 0.000 1.285 78 T CA -0.673 61.480 62.100 0.090 0.000 1.127 78 T CB 0.873 69.777 68.868 0.059 0.000 1.244 78 T HN 0.507 nan 8.240 nan 0.000 0.476 79 Y N 4.127 124.428 120.300 0.002 0.000 2.350 79 Y HA 0.693 5.243 4.550 -0.000 0.000 0.338 79 Y C 0.449 176.350 175.900 0.001 0.000 0.961 79 Y CA -1.071 57.030 58.100 0.002 0.000 1.100 79 Y CB 0.671 39.132 38.460 0.001 0.000 1.179 79 Y HN 0.864 nan 8.280 nan 0.000 0.454 80 R N 0.000 120.407 120.500 -0.154 0.000 2.786 80 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 80 R CA 0.000 55.941 56.100 -0.265 0.000 0.921 80 R CB 0.000 29.975 30.300 -0.541 0.000 0.687 80 R HN 0.000 nan 8.270 nan 0.000 0.535