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 1hvs_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PANIIGRNLL TQIGCTLNF 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 0.000 177.308 177.300 0.013 0.000 1.155 1 P CA 0.000 63.114 63.100 0.024 0.000 0.800 1 P CB 0.000 31.716 31.700 0.027 0.000 0.726 2 Q N 0.601 120.415 119.800 0.022 0.000 2.322 2 Q HA 0.359 nan 4.340 nan 0.000 0.265 2 Q C -0.810 175.207 176.000 0.029 0.000 0.985 2 Q CA -0.255 55.562 55.803 0.023 0.000 0.849 2 Q CB 1.107 29.863 28.738 0.031 0.000 1.274 2 Q HN 0.102 8.388 8.270 0.028 0.000 0.449 3 I N 4.992 125.575 120.570 0.021 0.000 2.406 3 I HA 0.193 nan 4.170 nan 0.000 0.290 3 I C -0.355 175.776 176.117 0.024 0.000 0.999 3 I CA -0.430 60.885 61.300 0.025 0.000 1.124 3 I CB 1.266 39.270 38.000 0.008 0.000 1.289 3 I HN 0.141 8.358 8.210 0.012 0.000 0.441 4 T N 3.535 118.122 114.554 0.055 0.000 2.881 4 T HA 0.289 nan 4.350 nan 0.000 0.278 4 T C -0.077 174.612 174.700 -0.019 0.000 0.982 4 T CA -1.270 60.853 62.100 0.039 0.000 0.989 4 T CB 1.140 70.133 68.868 0.207 0.000 1.058 4 T HN 0.132 8.420 8.240 0.080 0.000 0.529 5 L N -0.791 120.319 121.223 -0.188 0.000 3.110 5 L HA 0.403 nan 4.340 nan 0.000 0.266 5 L C 0.180 176.908 176.870 -0.237 0.000 1.257 5 L CA 0.073 54.795 54.840 -0.196 0.000 1.038 5 L CB -0.287 41.626 42.059 -0.242 0.000 1.395 5 L HN 0.451 8.472 8.230 -0.350 0.000 0.566 6 W N -0.588 120.703 121.300 -0.014 0.000 2.418 6 W HA -0.173 nan 4.660 nan 0.000 0.292 6 W C 0.587 177.098 176.519 -0.014 0.000 1.213 6 W CA 1.120 58.457 57.345 -0.014 0.000 1.283 6 W CB 0.091 29.545 29.460 -0.011 0.000 1.119 6 W HN -0.085 8.097 8.180 0.119 0.070 0.542 7 Q N -0.360 119.558 119.800 0.196 0.000 2.204 7 Q HA 0.212 nan 4.340 nan 0.000 0.254 7 Q C -0.848 175.178 176.000 0.042 0.000 0.981 7 Q CA -1.160 54.704 55.803 0.101 0.000 0.897 7 Q CB 1.263 30.055 28.738 0.089 0.000 1.273 7 Q HN -0.678 7.716 8.270 0.206 0.000 0.464 8 R N 1.208 121.722 120.500 0.024 0.000 2.538 8 R HA 0.024 nan 4.340 nan 0.000 0.282 8 R C -1.658 174.643 176.300 0.003 0.000 1.009 8 R CA -1.166 54.935 56.100 0.002 0.000 1.063 8 R CB -0.607 29.693 30.300 0.000 0.000 0.945 8 R HN 0.242 8.529 8.270 0.030 0.000 0.414 9 P HA 0.111 nan 4.420 nan 0.000 0.266 9 P C -2.049 175.247 177.300 -0.006 0.000 1.586 9 P CA -0.216 62.880 63.100 -0.007 0.000 1.088 9 P CB -0.377 31.311 31.700 -0.019 0.000 1.584 10 L N 3.774 124.998 121.223 0.001 0.000 2.329 10 L HA 0.821 nan 4.340 nan 0.000 0.279 10 L C -0.222 176.650 176.870 0.002 0.000 1.014 10 L CA -0.978 53.862 54.840 -0.001 0.000 0.814 10 L CB 2.363 44.423 42.059 0.002 0.000 1.257 10 L HN -0.463 7.771 8.230 0.007 0.000 0.424 11 V N -1.534 118.380 119.914 -0.000 0.000 3.102 11 V HA 0.617 nan 4.120 nan 0.000 0.312 11 V C -1.239 174.858 176.094 0.004 0.000 1.135 11 V CA -2.970 59.332 62.300 0.004 0.000 1.022 11 V CB 3.821 35.646 31.823 0.002 0.000 1.056 11 V HN 0.815 8.896 8.190 -0.003 0.107 0.436 12 T N 3.822 118.381 114.554 0.008 0.000 2.856 12 T HA 0.712 nan 4.350 nan 0.000 0.292 12 T C -1.026 173.679 174.700 0.008 0.000 0.980 12 T CA 0.951 63.055 62.100 0.006 0.000 1.091 12 T CB -0.221 68.652 68.868 0.009 0.000 0.936 12 T HN 0.457 8.705 8.240 0.013 0.000 0.503 13 I N -1.062 119.509 120.570 0.002 0.000 2.846 13 I HA 1.055 nan 4.170 nan 0.000 0.307 13 I C -2.538 173.577 176.117 -0.002 0.000 1.053 13 I CA -2.525 58.777 61.300 0.002 0.000 1.050 13 I CB 3.130 41.128 38.000 -0.004 0.000 1.239 13 I HN 0.946 9.043 8.210 -0.002 0.111 0.439 14 K N 2.709 123.108 120.400 -0.001 0.000 2.376 14 K HA 0.810 nan 4.320 nan 0.000 0.257 14 K C -2.367 174.224 176.600 -0.015 0.000 0.939 14 K CA -1.380 54.903 56.287 -0.008 0.000 0.809 14 K CB 3.529 36.026 32.500 -0.004 0.000 1.121 14 K HN 0.662 8.808 8.250 0.005 0.107 0.425 15 I N 5.039 125.593 120.570 -0.026 0.000 2.722 15 I HA 0.342 nan 4.170 nan 0.000 0.292 15 I C -1.125 174.962 176.117 -0.049 0.000 1.267 15 I CA -1.018 60.259 61.300 -0.039 0.000 1.036 15 I CB 3.116 41.086 38.000 -0.050 0.000 1.281 15 I HN 0.865 8.952 8.210 -0.027 0.108 0.423 16 G N 7.583 116.352 108.800 -0.053 0.000 2.205 16 G HA2 -0.482 nan 3.960 nan 0.000 0.269 16 G HA3 -0.482 nan 3.960 nan 0.000 0.269 16 G C -0.183 174.696 174.900 -0.035 0.000 0.977 16 G CA 1.395 46.462 45.100 -0.055 0.000 0.652 16 G HN 1.056 9.318 8.290 -0.046 0.000 0.539 17 G N -2.453 106.331 108.800 -0.027 0.000 2.238 17 G HA2 -0.379 nan 3.960 nan 0.000 0.217 17 G HA3 -0.379 nan 3.960 nan 0.000 0.217 17 G C -0.128 174.760 174.900 -0.020 0.000 0.996 17 G CA -0.165 44.923 45.100 -0.019 0.000 0.632 17 G HN 0.023 8.214 8.290 -0.027 0.083 0.503 18 Q N 0.481 120.265 119.800 -0.026 0.000 2.214 18 Q HA 0.306 nan 4.340 nan 0.000 0.251 18 Q C -0.983 175.005 176.000 -0.020 0.000 0.936 18 Q CA -1.278 54.511 55.803 -0.023 0.000 0.894 18 Q CB 1.924 30.644 28.738 -0.030 0.000 1.252 18 Q HN 0.307 8.390 8.270 -0.034 0.167 0.448 19 L N 1.590 122.804 121.223 -0.015 0.000 2.357 19 L HA 0.539 nan 4.340 nan 0.000 0.273 19 L C -0.443 176.418 176.870 -0.014 0.000 1.080 19 L CA -0.395 54.438 54.840 -0.012 0.000 0.803 19 L CB 1.118 43.172 42.059 -0.007 0.000 1.174 19 L HN 0.147 8.369 8.230 -0.014 0.000 0.443 20 K N 1.657 122.049 120.400 -0.013 0.000 2.548 20 K HA 0.510 nan 4.320 nan 0.000 0.282 20 K C -2.207 174.387 176.600 -0.010 0.000 1.006 20 K CA -1.237 55.041 56.287 -0.014 0.000 0.892 20 K CB 4.717 37.204 32.500 -0.021 0.000 1.499 20 K HN 0.657 8.901 8.250 -0.010 0.000 0.433 21 E N -0.406 119.788 120.200 -0.010 0.000 2.207 21 E HA 0.774 nan 4.350 nan 0.000 0.270 21 E C -1.652 174.942 176.600 -0.010 0.000 0.927 21 E CA -1.056 55.340 56.400 -0.007 0.000 0.799 21 E CB 3.309 33.006 29.700 -0.005 0.000 1.172 21 E HN 0.310 8.662 8.360 -0.012 0.000 0.404 22 A N 0.854 123.668 122.820 -0.009 0.000 2.569 22 A HA 0.766 nan 4.320 nan 0.000 0.290 22 A C -2.820 174.758 177.584 -0.011 0.000 1.136 22 A CA -1.368 50.662 52.037 -0.012 0.000 0.710 22 A CB 3.851 22.843 19.000 -0.013 0.000 1.303 22 A HN 0.937 9.083 8.150 -0.006 0.000 0.413 23 L N -0.933 120.281 121.223 -0.014 0.000 2.322 23 L HA 0.814 nan 4.340 nan 0.000 0.279 23 L C -1.686 175.173 176.870 -0.018 0.000 1.036 23 L CA -1.920 52.910 54.840 -0.016 0.000 0.807 23 L CB 3.126 45.174 42.059 -0.018 0.000 1.226 23 L HN 0.556 8.668 8.230 -0.015 0.108 0.433 24 L N 5.004 126.215 121.223 -0.020 0.000 2.283 24 L HA 0.258 nan 4.340 nan 0.000 0.287 24 L C -1.130 175.724 176.870 -0.027 0.000 1.073 24 L CA -0.133 54.693 54.840 -0.024 0.000 0.822 24 L CB -0.273 41.770 42.059 -0.027 0.000 1.186 24 L HN 0.590 8.808 8.230 -0.019 0.000 0.436 25 D N 4.819 125.204 120.400 -0.025 0.000 2.446 25 D HA 0.292 nan 4.640 nan 0.000 0.251 25 D C 0.679 176.964 176.300 -0.025 0.000 1.137 25 D CA -1.161 52.823 54.000 -0.027 0.000 0.890 25 D CB 1.949 42.733 40.800 -0.026 0.000 1.071 25 D HN 0.457 8.813 8.370 -0.022 0.000 0.528 26 T N 0.890 115.427 114.554 -0.028 0.000 2.962 26 T HA -0.045 nan 4.350 nan 0.000 0.270 26 T C 0.994 175.681 174.700 -0.022 0.000 1.088 26 T CA 1.779 63.865 62.100 -0.023 0.000 1.127 26 T CB -0.282 68.573 68.868 -0.022 0.000 0.883 26 T HN 0.288 8.509 8.240 -0.032 0.000 0.493 27 G N 0.921 109.704 108.800 -0.028 0.000 3.181 27 G HA2 0.042 nan 3.960 nan 0.000 0.219 27 G HA3 0.042 nan 3.960 nan 0.000 0.219 27 G C -1.594 173.290 174.900 -0.026 0.000 1.182 27 G CA -0.448 44.635 45.100 -0.029 0.000 0.791 27 G HN -0.537 7.879 8.290 -0.032 -0.145 0.537 28 A N 0.289 123.096 122.820 -0.023 0.000 2.318 28 A HA 0.368 nan 4.320 nan 0.000 0.317 28 A C -0.847 176.730 177.584 -0.012 0.000 1.159 28 A CA -1.362 50.662 52.037 -0.020 0.000 0.799 28 A CB 1.676 20.664 19.000 -0.020 0.000 1.194 28 A HN -0.526 7.543 8.150 -0.021 0.069 0.479 29 D N 3.855 124.249 120.400 -0.009 0.000 2.117 29 D HA -0.245 nan 4.640 nan 0.000 0.197 29 D C -0.894 175.409 176.300 0.004 0.000 0.987 29 D CA 2.756 56.755 54.000 -0.001 0.000 0.829 29 D CB 0.215 41.018 40.800 0.004 0.000 0.961 29 D HN 0.481 8.844 8.370 -0.013 0.000 0.460 30 D N -4.381 116.022 120.400 0.004 0.000 2.450 30 D HA 0.225 nan 4.640 nan 0.000 0.238 30 D C -1.095 175.209 176.300 0.006 0.000 1.020 30 D CA -0.678 53.328 54.000 0.011 0.000 1.010 30 D CB 3.091 43.902 40.800 0.018 0.000 1.342 30 D HN -0.629 7.718 8.370 -0.001 0.022 0.530 31 T N 2.137 116.698 114.554 0.012 0.000 2.758 31 T HA 0.265 nan 4.350 nan 0.000 0.285 31 T C -1.201 173.506 174.700 0.010 0.000 0.981 31 T CA -0.035 62.069 62.100 0.007 0.000 0.965 31 T CB 0.847 69.721 68.868 0.009 0.000 0.927 31 T HN 0.386 8.637 8.240 0.019 0.000 0.448 32 V N 7.687 127.601 119.914 0.000 0.000 2.407 32 V HA 0.836 nan 4.120 nan 0.000 0.291 32 V C -1.598 174.489 176.094 -0.012 0.000 1.018 32 V CA -0.742 61.556 62.300 -0.002 0.000 0.842 32 V CB 0.972 32.791 31.823 -0.006 0.000 0.996 32 V HN 0.106 8.293 8.190 -0.005 0.000 0.426 33 L N 5.493 126.707 121.223 -0.016 0.000 2.330 33 L HA 0.508 nan 4.340 nan 0.000 0.271 33 L C -0.975 175.876 176.870 -0.033 0.000 1.013 33 L CA -1.725 53.099 54.840 -0.027 0.000 0.816 33 L CB 3.633 45.669 42.059 -0.039 0.000 1.287 33 L HN 1.099 9.211 8.230 -0.010 0.112 0.435 34 E N 0.019 120.200 120.200 -0.033 0.000 2.438 34 E HA -0.258 nan 4.350 nan 0.000 0.261 34 E C -0.648 175.924 176.600 -0.047 0.000 1.103 34 E CA 0.003 56.381 56.400 -0.035 0.000 0.959 34 E CB 0.035 29.717 29.700 -0.031 0.000 0.958 34 E HN 0.228 8.568 8.360 -0.032 0.000 0.447 35 E N 1.300 121.472 120.200 -0.048 0.000 2.820 35 E HA -0.300 nan 4.350 nan 0.000 0.251 35 E C -0.905 175.658 176.600 -0.061 0.000 0.944 35 E CA 1.789 58.153 56.400 -0.060 0.000 0.955 35 E CB -0.098 29.571 29.700 -0.051 0.000 0.904 35 E HN -0.053 8.283 8.360 -0.041 0.000 0.513 36 M N -1.259 118.294 119.600 -0.078 0.000 2.721 36 M HA 0.328 nan 4.480 nan 0.000 0.271 36 M C -1.761 174.488 176.300 -0.085 0.000 1.259 36 M CA -1.369 53.884 55.300 -0.078 0.000 0.835 36 M CB 3.435 35.981 32.600 -0.090 0.000 1.689 36 M HN -0.501 7.735 8.290 -0.090 0.000 0.470 37 S N 0.910 116.575 115.700 -0.060 0.000 2.489 37 S HA 0.464 nan 4.470 nan 0.000 0.277 37 S C -1.271 173.271 174.600 -0.097 0.000 1.230 37 S CA -0.266 57.912 58.200 -0.036 0.000 1.053 37 S CB 0.149 63.354 63.200 0.008 0.000 0.955 37 S HN 0.335 8.615 8.310 -0.050 0.000 0.488 38 L N 4.763 125.892 121.223 -0.158 0.000 2.381 38 L HA 0.474 nan 4.340 nan 0.000 0.268 38 L C -2.321 174.517 176.870 -0.055 0.000 0.997 38 L CA -3.203 51.473 54.840 -0.273 0.000 0.818 38 L CB 2.003 43.576 42.059 -0.809 0.000 1.310 38 L HN -0.023 8.175 8.230 -0.054 0.000 0.416 39 P HA 0.021 nan 4.420 nan 0.000 0.269 39 P C -0.963 176.457 177.300 0.201 0.000 1.209 39 P CA 0.267 63.421 63.100 0.090 0.000 0.776 39 P CB 0.418 32.145 31.700 0.045 0.000 0.876 40 G N 0.989 109.938 108.800 0.249 0.000 2.353 40 G HA2 -0.148 nan 3.960 nan 0.000 0.615 40 G HA3 -0.148 nan 3.960 nan 0.000 0.615 40 G C -1.587 173.502 174.900 0.315 0.000 1.280 40 G CA -0.630 44.648 45.100 0.297 0.000 1.000 40 G HN -0.135 8.277 8.290 0.203 0.000 0.516 41 R N -0.484 120.129 120.500 0.187 0.000 2.873 41 R HA 0.464 nan 4.340 nan 0.000 0.264 41 R C -1.661 174.605 176.300 -0.056 0.000 1.026 41 R CA -1.001 55.113 56.100 0.025 0.000 1.002 41 R CB 2.562 32.834 30.300 -0.047 0.000 1.174 41 R HN 0.151 8.533 8.270 0.188 0.000 0.488 42 W N -2.356 118.767 121.300 -0.294 0.000 3.074 42 W HA 0.413 nan 4.660 nan 0.000 0.332 42 W C -2.005 174.375 176.519 -0.231 0.000 1.253 42 W CA -1.305 55.780 57.345 -0.432 0.000 1.180 42 W CB 1.728 30.690 29.460 -0.830 0.000 1.445 42 W HN -0.169 7.659 8.180 -0.587 0.000 0.573 43 K N -0.617 119.893 120.400 0.182 0.000 2.316 43 K HA 0.542 nan 4.320 nan 0.000 0.251 43 K C -2.393 174.401 176.600 0.323 0.000 0.934 43 K CA -3.588 52.758 56.287 0.099 0.000 0.802 43 K CB 0.686 33.211 32.500 0.042 0.000 1.171 43 K HN -0.153 8.220 8.250 0.205 0.000 0.426 44 P HA 0.295 nan 4.420 nan 0.000 0.271 44 P C -1.393 175.992 177.300 0.142 0.000 1.218 44 P CA -0.360 62.909 63.100 0.281 0.000 0.780 44 P CB 0.520 32.347 31.700 0.211 0.000 0.901 45 K N 1.213 121.679 120.400 0.111 0.000 2.548 45 K HA 0.296 nan 4.320 nan 0.000 0.282 45 K C -1.956 174.691 176.600 0.078 0.000 1.006 45 K CA -0.887 55.448 56.287 0.080 0.000 0.892 45 K CB 3.749 36.294 32.500 0.076 0.000 1.499 45 K HN 0.515 8.830 8.250 0.109 0.000 0.433 46 M N 1.586 121.237 119.600 0.086 0.000 2.456 46 M HA 0.778 nan 4.480 nan 0.000 0.324 46 M C -0.882 175.531 176.300 0.190 0.000 1.124 46 M CA -1.578 53.803 55.300 0.134 0.000 0.959 46 M CB 1.668 34.337 32.600 0.115 0.000 1.692 46 M HN -0.032 8.306 8.290 0.079 0.000 0.444 47 I N -3.740 116.952 120.570 0.204 0.000 2.934 47 I HA 0.573 nan 4.170 nan 0.000 0.306 47 I C -2.384 173.774 176.117 0.068 0.000 1.110 47 I CA -2.016 59.379 61.300 0.158 0.000 1.019 47 I CB 3.561 41.597 38.000 0.061 0.000 1.227 47 I HN 0.784 9.106 8.210 0.186 0.000 0.434 48 G N -0.067 108.639 108.800 -0.155 0.000 2.642 48 G HA2 0.785 nan 3.960 nan 0.000 0.293 48 G HA3 0.785 nan 3.960 nan 0.000 0.293 48 G C -1.524 173.163 174.900 -0.356 0.000 1.341 48 G CA -0.974 43.789 45.100 -0.561 0.000 0.916 48 G HN 0.175 8.419 8.290 -0.078 0.000 0.474 49 G N -1.990 106.596 108.800 -0.357 0.000 2.772 49 G HA2 0.398 nan 3.960 nan 0.000 0.284 49 G HA3 0.398 nan 3.960 nan 0.000 0.284 49 G C -1.135 173.649 174.900 -0.194 0.000 1.217 49 G CA -0.480 44.493 45.100 -0.211 0.000 0.831 49 G HN 0.308 8.331 8.290 -0.446 0.000 0.523 50 I N 1.462 121.959 120.570 -0.122 0.000 2.741 50 I HA -0.214 nan 4.170 nan 0.000 0.288 50 I C 0.962 177.025 176.117 -0.089 0.000 1.192 50 I CA 2.222 63.467 61.300 -0.092 0.000 1.426 50 I CB -1.406 36.556 38.000 -0.064 0.000 1.367 50 I HN 0.397 8.545 8.210 -0.103 0.000 0.563 51 G N 6.981 115.735 108.800 -0.077 0.000 2.234 51 G HA2 -0.279 nan 3.960 nan 0.000 0.235 51 G HA3 -0.279 nan 3.960 nan 0.000 0.235 51 G C -0.896 173.970 174.900 -0.057 0.000 0.997 51 G CA -0.604 44.464 45.100 -0.053 0.000 0.623 51 G HN 0.601 8.846 8.290 -0.074 0.000 0.514 52 G N -0.416 108.299 108.800 -0.141 0.000 2.280 52 G HA2 -0.118 nan 3.960 nan 0.000 0.277 52 G HA3 -0.118 nan 3.960 nan 0.000 0.277 52 G C -2.959 171.772 174.900 -0.281 0.000 1.288 52 G CA -0.431 44.595 45.100 -0.124 0.000 1.075 52 G HN -0.351 7.646 8.290 -0.203 0.171 0.480 53 F N 0.200 120.150 119.950 0.001 0.000 2.508 53 F HA 0.843 nan 4.527 nan 0.000 0.325 53 F C 0.025 175.826 175.800 0.001 0.000 1.090 53 F CA -1.704 56.297 58.000 0.002 0.000 0.945 53 F CB 3.074 42.077 39.000 0.004 0.000 1.156 53 F HN -0.223 8.237 8.300 0.268 0.000 0.463 54 I N -1.672 118.995 120.570 0.163 0.000 3.023 54 I HA 0.624 nan 4.170 nan 0.000 0.312 54 I C -1.914 174.268 176.117 0.109 0.000 1.056 54 I CA -1.939 59.424 61.300 0.104 0.000 1.033 54 I CB 3.719 41.746 38.000 0.044 0.000 1.233 54 I HN 1.004 9.301 8.210 0.144 0.000 0.462 55 K N 2.362 122.803 120.400 0.067 0.000 2.185 55 K HA 0.553 nan 4.320 nan 0.000 0.269 55 K C -1.425 175.187 176.600 0.021 0.000 0.987 55 K CA -0.757 55.562 56.287 0.054 0.000 0.865 55 K CB 1.423 33.950 32.500 0.045 0.000 1.090 55 K HN -0.137 8.143 8.250 0.051 0.000 0.450 56 V N -0.947 118.979 119.914 0.019 0.000 3.040 56 V HA 0.751 nan 4.120 nan 0.000 0.312 56 V C -1.800 174.260 176.094 -0.057 0.000 1.115 56 V CA -3.201 59.086 62.300 -0.021 0.000 0.998 56 V CB 4.117 35.946 31.823 0.010 0.000 1.042 56 V HN 0.927 9.039 8.190 0.044 0.105 0.433 57 R N -0.898 119.499 120.500 -0.171 0.000 2.368 57 R HA 0.542 nan 4.340 nan 0.000 0.302 57 R C -1.567 174.688 176.300 -0.074 0.000 1.002 57 R CA -1.379 54.546 56.100 -0.290 0.000 0.929 57 R CB 1.938 31.703 30.300 -0.892 0.000 1.073 57 R HN 0.912 8.968 8.270 -0.153 0.122 0.464 58 Q N 3.217 123.025 119.800 0.014 0.000 2.290 58 Q HA 0.497 nan 4.340 nan 0.000 0.259 58 Q C -1.332 174.643 176.000 -0.043 0.000 0.941 58 Q CA -1.067 54.765 55.803 0.048 0.000 0.912 58 Q CB 2.621 31.403 28.738 0.073 0.000 1.244 58 Q HN 0.606 8.852 8.270 0.138 0.107 0.441 59 Y N 7.162 127.514 120.300 0.088 0.000 2.341 59 Y HA 0.230 nan 4.550 nan 0.000 0.338 59 Y C -1.579 174.361 175.900 0.066 0.000 0.965 59 Y CA -1.051 57.107 58.100 0.097 0.000 1.108 59 Y CB 2.250 40.749 38.460 0.065 0.000 1.180 59 Y HN 1.019 9.518 8.280 0.365 0.000 0.458 60 D N 1.789 122.308 120.400 0.198 0.000 2.332 60 D HA 0.132 nan 4.640 nan 0.000 0.252 60 D C -0.182 176.193 176.300 0.124 0.000 1.050 60 D CA -0.695 53.383 54.000 0.131 0.000 0.970 60 D CB 1.335 42.186 40.800 0.085 0.000 1.141 60 D HN 0.271 8.747 8.370 0.177 0.000 0.485 61 Q N -3.436 116.415 119.800 0.085 0.000 2.457 61 Q HA -0.383 nan 4.340 nan 0.000 0.283 61 Q C -0.776 175.262 176.000 0.063 0.000 1.234 61 Q CA 0.819 56.662 55.803 0.066 0.000 0.877 61 Q CB -0.574 28.198 28.738 0.056 0.000 1.250 61 Q HN 0.459 8.773 8.270 0.074 0.000 0.481 62 I N 0.123 120.731 120.570 0.063 0.000 2.342 62 I HA 0.023 nan 4.170 nan 0.000 0.291 62 I C -0.778 175.351 176.117 0.021 0.000 1.010 62 I CA -2.424 58.899 61.300 0.038 0.000 1.308 62 I CB 0.231 38.245 38.000 0.023 0.000 1.400 62 I HN -0.075 8.177 8.210 0.070 0.000 0.488 63 L N 7.700 128.930 121.223 0.012 0.000 2.410 63 L HA 0.314 nan 4.340 nan 0.000 0.273 63 L C -1.491 175.379 176.870 0.000 0.000 1.152 63 L CA -0.038 54.807 54.840 0.009 0.000 0.855 63 L CB -0.159 41.904 42.059 0.006 0.000 1.129 63 L HN 0.568 8.805 8.230 0.011 0.000 0.463 64 I N 4.023 124.597 120.570 0.007 0.000 2.752 64 I HA 0.447 nan 4.170 nan 0.000 0.295 64 I C -3.019 173.107 176.117 0.016 0.000 1.219 64 I CA -1.191 60.111 61.300 0.003 0.000 1.030 64 I CB 4.098 42.097 38.000 -0.001 0.000 1.259 64 I HN 0.778 8.996 8.210 0.014 0.000 0.423 65 E N 7.907 128.116 120.200 0.016 0.000 2.176 65 E HA 0.710 nan 4.350 nan 0.000 0.267 65 E C -1.832 174.791 176.600 0.039 0.000 0.893 65 E CA -1.918 54.502 56.400 0.033 0.000 0.761 65 E CB 3.341 33.054 29.700 0.022 0.000 1.133 65 E HN 0.310 8.674 8.360 0.007 0.000 0.409 66 I N 6.629 127.237 120.570 0.064 0.000 2.354 66 I HA 0.241 nan 4.170 nan 0.000 0.286 66 I C -0.349 175.828 176.117 0.099 0.000 1.007 66 I CA -0.907 60.424 61.300 0.052 0.000 1.167 66 I CB 1.263 39.277 38.000 0.022 0.000 1.320 66 I HN 0.908 9.073 8.210 0.092 0.100 0.458 67 C N 9.975 129.324 119.300 0.082 0.000 4.167 67 C HA -0.342 nan 4.460 nan 0.000 0.302 67 C C 1.275 176.377 174.990 0.186 0.000 1.384 67 C CA 1.345 60.434 59.018 0.119 0.000 2.041 67 C CB -2.818 24.990 27.740 0.114 0.000 1.303 67 C HN 0.804 9.064 8.230 0.050 0.000 0.718 68 G N -2.145 106.712 108.800 0.095 0.000 2.189 68 G HA2 -0.467 nan 3.960 nan 0.000 0.267 68 G HA3 -0.467 nan 3.960 nan 0.000 0.267 68 G C -0.846 174.021 174.900 -0.056 0.000 0.975 68 G CA 0.766 45.877 45.100 0.018 0.000 0.644 68 G HN 0.500 8.830 8.290 0.067 0.000 0.537 69 H N 1.573 120.644 119.070 0.001 0.000 2.459 69 H HA 0.191 nan 4.556 nan 0.000 0.332 69 H C -1.155 174.174 175.328 0.001 0.000 1.094 69 H CA -0.880 55.169 56.048 0.002 0.000 1.224 69 H CB 1.753 31.517 29.762 0.003 0.000 1.449 69 H HN -0.065 8.190 8.280 0.270 0.186 0.484 70 K N 4.690 125.147 120.400 0.096 0.000 2.143 70 K HA 0.542 nan 4.320 nan 0.000 0.272 70 K C -1.320 175.316 176.600 0.060 0.000 1.001 70 K CA -0.315 56.008 56.287 0.059 0.000 0.915 70 K CB 1.070 33.587 32.500 0.028 0.000 1.047 70 K HN 0.421 8.714 8.250 0.072 0.000 0.458 71 A N 3.053 125.899 122.820 0.043 0.000 2.469 71 A HA 0.725 nan 4.320 nan 0.000 0.299 71 A C -2.297 175.304 177.584 0.027 0.000 1.098 71 A CA -1.368 50.689 52.037 0.034 0.000 0.737 71 A CB 3.812 22.830 19.000 0.029 0.000 1.312 71 A HN 1.056 9.228 8.150 0.036 0.000 0.414 72 I N -0.544 120.042 120.570 0.026 0.000 2.534 72 I HA 0.454 nan 4.170 nan 0.000 0.286 72 I C -0.949 175.186 176.117 0.030 0.000 1.094 72 I CA -0.486 60.830 61.300 0.027 0.000 1.055 72 I CB 2.040 40.056 38.000 0.026 0.000 1.225 72 I HN 0.232 8.810 8.210 0.027 -0.352 0.435 73 G N 5.204 114.025 108.800 0.035 0.000 2.430 73 G HA2 0.058 nan 3.960 nan 0.000 0.300 73 G HA3 0.058 nan 3.960 nan 0.000 0.300 73 G C -2.889 172.042 174.900 0.051 0.000 1.330 73 G CA 0.459 45.582 45.100 0.039 0.000 0.813 73 G HN 0.260 8.469 8.290 0.035 0.102 0.487 74 T N 1.041 115.627 114.554 0.054 0.000 2.869 74 T HA 0.455 nan 4.350 nan 0.000 0.295 74 T C -0.547 174.195 174.700 0.069 0.000 0.987 74 T CA 0.716 62.860 62.100 0.073 0.000 1.109 74 T CB 0.530 69.438 68.868 0.066 0.000 0.932 74 T HN -0.137 8.130 8.240 0.045 0.000 0.518 75 V N 7.224 127.198 119.914 0.101 0.000 2.531 75 V HA 0.460 nan 4.120 nan 0.000 0.301 75 V C -1.538 174.635 176.094 0.132 0.000 1.034 75 V CA -0.737 61.612 62.300 0.082 0.000 0.865 75 V CB 2.922 34.770 31.823 0.042 0.000 0.995 75 V HN 1.070 9.348 8.190 0.146 0.000 0.424 76 L N 6.508 127.781 121.223 0.084 0.000 2.275 76 L HA 0.693 nan 4.340 nan 0.000 0.288 76 L C -1.246 175.653 176.870 0.050 0.000 1.046 76 L CA -0.679 54.209 54.840 0.080 0.000 0.805 76 L CB 0.907 42.995 42.059 0.049 0.000 1.193 76 L HN 0.731 8.992 8.230 0.053 0.000 0.426 77 V N 3.097 123.043 119.914 0.052 0.000 2.417 77 V HA 0.760 nan 4.120 nan 0.000 0.291 77 V C -0.899 175.163 176.094 -0.053 0.000 1.024 77 V CA -1.490 60.806 62.300 -0.007 0.000 0.861 77 V CB 0.955 32.781 31.823 0.006 0.000 0.985 77 V HN 0.829 9.067 8.190 0.080 0.000 0.436 78 G N 4.053 112.825 108.800 -0.047 0.000 2.548 78 G HA2 0.518 nan 3.960 nan 0.000 0.301 78 G HA3 0.518 nan 3.960 nan 0.000 0.301 78 G C -3.668 171.212 174.900 -0.035 0.000 1.349 78 G CA 0.196 45.267 45.100 -0.048 0.000 0.792 78 G HN 0.719 8.986 8.290 -0.038 0.000 0.481 79 P HA 0.161 nan 4.420 nan 0.000 0.241 79 P C -1.606 175.685 177.300 -0.015 0.000 1.780 79 P CA -0.820 62.269 63.100 -0.019 0.000 1.111 79 P CB -1.144 30.548 31.700 -0.014 0.000 1.852 80 T N 3.578 118.121 114.554 -0.018 0.000 2.859 80 T HA 0.370 nan 4.350 nan 0.000 0.281 80 T C -0.713 173.977 174.700 -0.018 0.000 1.005 80 T CA -3.309 58.781 62.100 -0.018 0.000 1.025 80 T CB 0.871 69.727 68.868 -0.019 0.000 0.977 80 T HN -0.513 7.691 8.240 -0.021 0.023 0.458 81 P HA -0.122 nan 4.420 nan 0.000 0.217 81 P C -1.754 175.536 177.300 -0.017 0.000 1.148 81 P CA 0.874 63.964 63.100 -0.017 0.000 0.828 81 P CB 0.205 31.895 31.700 -0.018 0.000 0.783 82 A N -3.887 118.922 122.820 -0.018 0.000 2.549 82 A HA 0.225 nan 4.320 nan 0.000 0.297 82 A C -2.427 175.146 177.584 -0.019 0.000 1.061 82 A CA -0.976 51.050 52.037 -0.018 0.000 0.690 82 A CB 2.565 21.554 19.000 -0.019 0.000 1.287 82 A HN -0.801 7.298 8.150 -0.020 0.040 0.402 83 N N 0.883 119.572 118.700 -0.018 0.000 2.422 83 N HA 0.235 nan 4.740 nan 0.000 0.264 83 N C -1.110 174.389 175.510 -0.018 0.000 1.063 83 N CA 0.423 53.462 53.050 -0.019 0.000 0.959 83 N CB 1.116 39.591 38.487 -0.019 0.000 1.087 83 N HN 0.260 8.630 8.380 -0.017 0.000 0.483 84 I N 5.005 125.565 120.570 -0.017 0.000 2.465 84 I HA 0.577 nan 4.170 nan 0.000 0.291 84 I C -1.523 174.586 176.117 -0.014 0.000 1.014 84 I CA -0.955 60.335 61.300 -0.017 0.000 1.093 84 I CB 3.391 41.380 38.000 -0.018 0.000 1.267 84 I HN 0.627 8.827 8.210 -0.017 0.000 0.431 85 I N 6.954 127.515 120.570 -0.014 0.000 2.312 85 I HA 0.439 nan 4.170 nan 0.000 0.290 85 I C -0.834 175.275 176.117 -0.013 0.000 1.008 85 I CA -2.530 58.763 61.300 -0.012 0.000 1.226 85 I CB -0.810 37.182 38.000 -0.014 0.000 1.371 85 I HN 0.964 9.061 8.210 -0.016 0.103 0.468 86 G N 5.004 113.799 108.800 -0.008 0.000 2.795 86 G HA2 0.630 nan 3.960 nan 0.000 0.267 86 G HA3 0.630 nan 3.960 nan 0.000 0.267 86 G C 0.192 175.088 174.900 -0.007 0.000 1.362 86 G CA -1.556 43.539 45.100 -0.009 0.000 1.048 86 G HN 0.554 8.842 8.290 -0.004 0.000 0.547 87 R N -0.212 120.285 120.500 -0.005 0.000 2.189 87 R HA -0.376 nan 4.340 nan 0.000 0.223 87 R C 2.514 178.814 176.300 0.001 0.000 1.092 87 R CA 3.530 59.627 56.100 -0.004 0.000 0.989 87 R CB -0.131 30.167 30.300 -0.002 0.000 0.876 87 R HN 0.807 8.961 8.270 -0.006 0.112 0.457 88 N N -0.283 118.420 118.700 0.005 0.000 2.223 88 N HA -0.250 nan 4.740 nan 0.000 0.185 88 N C 0.875 176.391 175.510 0.010 0.000 1.016 88 N CA 2.855 55.911 53.050 0.010 0.000 0.863 88 N CB -0.676 37.821 38.487 0.016 0.000 0.983 88 N HN -0.385 7.966 8.380 0.005 0.032 0.429 89 L N -2.694 118.533 121.223 0.006 0.000 2.515 89 L HA 0.140 nan 4.340 nan 0.000 0.223 89 L C 1.370 178.238 176.870 -0.004 0.000 1.079 89 L CA 0.980 55.823 54.840 0.005 0.000 0.857 89 L CB 0.651 42.713 42.059 0.006 0.000 1.050 89 L HN -0.846 7.374 8.230 0.004 0.012 0.476 90 L N -1.172 120.045 121.223 -0.010 0.000 2.191 90 L HA -0.409 nan 4.340 nan 0.000 0.212 90 L C 1.616 178.475 176.870 -0.019 0.000 1.103 90 L CA 3.474 58.301 54.840 -0.021 0.000 0.769 90 L CB -0.806 41.239 42.059 -0.022 0.000 0.908 90 L HN -0.214 8.011 8.230 -0.008 0.000 0.438 91 T N -4.746 109.803 114.554 -0.008 0.000 3.023 91 T HA -0.192 nan 4.350 nan 0.000 0.266 91 T C 2.875 177.576 174.700 0.001 0.000 1.093 91 T CA 2.845 64.943 62.100 -0.004 0.000 1.129 91 T CB -0.624 68.245 68.868 0.001 0.000 0.899 91 T HN -0.314 7.913 8.240 -0.004 0.011 0.491 92 Q N 2.142 121.946 119.800 0.006 0.000 2.119 92 Q HA -0.189 nan 4.340 nan 0.000 0.201 92 Q C 1.482 177.495 176.000 0.023 0.000 0.972 92 Q CA 2.341 58.154 55.803 0.017 0.000 0.847 92 Q CB 0.143 28.894 28.738 0.022 0.000 0.903 92 Q HN -0.548 7.625 8.270 0.004 0.100 0.433 93 I N -8.625 111.946 120.570 0.003 0.000 3.735 93 I HA 0.042 nan 4.170 nan 0.000 0.310 93 I C 0.192 176.276 176.117 -0.055 0.000 1.270 93 I CA -0.430 60.858 61.300 -0.020 0.000 1.207 93 I CB -0.243 37.700 38.000 -0.096 0.000 1.013 93 I HN -0.795 7.411 8.210 -0.007 0.000 0.452 94 G N 0.532 109.317 108.800 -0.024 0.000 2.246 94 G HA2 -0.349 nan 3.960 nan 0.000 0.273 94 G HA3 -0.349 nan 3.960 nan 0.000 0.273 94 G C -0.427 174.448 174.900 -0.041 0.000 1.055 94 G CA 0.333 45.420 45.100 -0.021 0.000 0.851 94 G HN -0.686 7.396 8.290 -0.011 0.202 0.500 95 C N -1.283 117.989 119.300 -0.047 0.000 2.452 95 C HA 0.330 nan 4.460 nan 0.000 0.379 95 C C 0.018 174.994 174.990 -0.023 0.000 1.275 95 C CA 0.547 59.537 59.018 -0.046 0.000 2.056 95 C CB -0.266 27.442 27.740 -0.054 0.000 2.506 95 C HN -0.206 7.999 8.230 -0.041 0.000 0.560 96 T N 5.300 119.844 114.554 -0.015 0.000 2.901 96 T HA 0.233 nan 4.350 nan 0.000 0.293 96 T C -1.462 173.246 174.700 0.012 0.000 1.084 96 T CA -1.061 61.039 62.100 -0.000 0.000 1.008 96 T CB 1.421 70.289 68.868 0.000 0.000 1.170 96 T HN 0.202 8.431 8.240 -0.019 0.000 0.509 97 L N 1.158 122.401 121.223 0.033 0.000 2.289 97 L HA 0.237 nan 4.340 nan 0.000 0.285 97 L C -0.654 176.280 176.870 0.106 0.000 1.049 97 L CA -0.405 54.477 54.840 0.070 0.000 0.804 97 L CB 0.790 42.907 42.059 0.097 0.000 1.195 97 L HN 0.147 8.397 8.230 0.032 0.000 0.428 98 N N 2.592 121.368 118.700 0.127 0.000 2.238 98 N HA 0.366 nan 4.740 nan 0.000 0.302 98 N C -1.695 173.966 175.510 0.252 0.000 1.072 98 N CA -0.254 52.865 53.050 0.114 0.000 0.792 98 N CB 2.450 40.967 38.487 0.050 0.000 1.425 98 N HN 0.175 8.618 8.380 0.106 0.000 0.478 99 F N 0.000 119.938 119.950 -0.019 0.000 2.286 99 F HA 0.000 nan 4.527 nan 0.000 0.279 99 F CA 0.000 57.989 58.000 -0.019 0.000 1.383 99 F CB 0.000 38.983 39.000 -0.029 0.000 1.145 99 F HN 0.000 8.226 8.300 -0.124 0.000 0.574