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 1hvi_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL 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 0.000 177.307 177.300 0.011 0.000 1.155 1 P CA 0.000 63.117 63.100 0.028 0.000 0.800 1 P CB 0.000 31.720 31.700 0.034 0.000 0.726 2 Q N 1.633 121.444 119.800 0.017 0.000 2.325 2 Q HA 0.355 nan 4.340 nan 0.000 0.262 2 Q C -0.643 175.367 176.000 0.016 0.000 0.968 2 Q CA -0.204 55.607 55.803 0.013 0.000 0.877 2 Q CB 1.022 29.772 28.738 0.019 0.000 1.253 2 Q HN 0.140 8.425 8.270 0.024 0.000 0.448 3 I N 5.946 126.518 120.570 0.003 0.000 2.339 3 I HA 0.152 nan 4.170 nan 0.000 0.290 3 I C -0.084 176.023 176.117 -0.017 0.000 0.994 3 I CA -0.431 60.871 61.300 0.004 0.000 1.191 3 I CB 0.354 38.352 38.000 -0.004 0.000 1.343 3 I HN 0.186 8.393 8.210 -0.006 0.000 0.458 4 T N 3.930 118.484 114.554 0.000 0.000 2.816 4 T HA 0.202 nan 4.350 nan 0.000 0.282 4 T C 0.064 174.694 174.700 -0.116 0.000 0.993 4 T CA -0.927 61.126 62.100 -0.078 0.000 0.994 4 T CB 1.104 69.968 68.868 -0.006 0.000 1.025 4 T HN 0.148 8.413 8.240 0.042 0.000 0.529 5 L N -0.748 120.295 121.223 -0.300 0.000 2.910 5 L HA 0.380 nan 4.340 nan 0.000 0.252 5 L C 0.552 177.307 176.870 -0.190 0.000 1.195 5 L CA 0.073 54.778 54.840 -0.226 0.000 1.003 5 L CB -0.296 41.617 42.059 -0.243 0.000 1.328 5 L HN 0.472 8.409 8.230 -0.487 0.000 0.540 6 W N -0.443 120.849 121.300 -0.013 0.000 2.342 6 W HA -0.306 nan 4.660 nan 0.000 0.297 6 W C 0.798 177.310 176.519 -0.012 0.000 1.213 6 W CA 1.010 58.347 57.345 -0.012 0.000 1.251 6 W CB -0.055 29.400 29.460 -0.009 0.000 1.136 6 W HN -0.150 7.805 8.180 -0.276 0.060 0.526 7 Q N -1.753 118.188 119.800 0.235 0.000 2.306 7 Q HA 0.241 nan 4.340 nan 0.000 0.269 7 Q C -0.895 175.141 176.000 0.060 0.000 1.053 7 Q CA -1.120 54.757 55.803 0.123 0.000 0.879 7 Q CB 1.599 30.401 28.738 0.107 0.000 1.344 7 Q HN -0.687 7.735 8.270 0.253 0.000 0.464 8 R N 1.213 121.736 120.500 0.038 0.000 2.522 8 R HA 0.076 nan 4.340 nan 0.000 0.284 8 R C -1.397 174.910 176.300 0.012 0.000 1.032 8 R CA -1.246 54.863 56.100 0.015 0.000 1.049 8 R CB -0.532 29.774 30.300 0.009 0.000 0.956 8 R HN 0.298 8.593 8.270 0.042 0.000 0.422 9 P HA 0.046 nan 4.420 nan 0.000 0.241 9 P C -1.787 175.514 177.300 0.001 0.000 1.760 9 P CA -0.326 62.773 63.100 -0.001 0.000 1.081 9 P CB -1.203 30.488 31.700 -0.015 0.000 1.975 10 L N 2.257 123.484 121.223 0.008 0.000 2.319 10 L HA 0.476 nan 4.340 nan 0.000 0.280 10 L C -0.143 176.732 176.870 0.009 0.000 1.099 10 L CA -0.097 54.747 54.840 0.007 0.000 0.828 10 L CB 0.008 42.072 42.059 0.008 0.000 1.150 10 L HN -0.123 8.055 8.230 0.014 0.060 0.442 11 V N -0.005 119.913 119.914 0.007 0.000 3.126 11 V HA 0.588 nan 4.120 nan 0.000 0.314 11 V C -0.922 175.178 176.094 0.010 0.000 1.138 11 V CA -2.958 59.349 62.300 0.011 0.000 1.034 11 V CB 3.670 35.500 31.823 0.011 0.000 1.075 11 V HN 0.728 8.814 8.190 0.004 0.106 0.442 12 T N 3.823 118.386 114.554 0.014 0.000 2.832 12 T HA 0.639 nan 4.350 nan 0.000 0.296 12 T C -0.819 173.890 174.700 0.015 0.000 0.968 12 T CA 1.126 63.233 62.100 0.012 0.000 1.107 12 T CB -0.631 68.244 68.868 0.013 0.000 0.916 12 T HN 0.428 8.679 8.240 0.018 0.000 0.517 13 I N 0.666 121.241 120.570 0.009 0.000 2.693 13 I HA 0.985 nan 4.170 nan 0.000 0.303 13 I C -2.143 173.977 176.117 0.005 0.000 1.025 13 I CA -2.465 58.841 61.300 0.010 0.000 1.086 13 I CB 2.939 40.942 38.000 0.006 0.000 1.268 13 I HN 1.041 9.137 8.210 0.005 0.117 0.440 14 K N 2.899 123.302 120.400 0.006 0.000 2.274 14 K HA 0.795 nan 4.320 nan 0.000 0.262 14 K C -1.857 174.740 176.600 -0.005 0.000 0.961 14 K CA -1.142 55.145 56.287 -0.000 0.000 0.833 14 K CB 1.365 33.866 32.500 0.001 0.000 1.102 14 K HN 0.450 8.707 8.250 0.013 0.000 0.436 15 I N 3.074 123.636 120.570 -0.014 0.000 2.656 15 I HA 0.445 nan 4.170 nan 0.000 0.292 15 I C -0.806 175.293 176.117 -0.030 0.000 1.144 15 I CA -1.482 59.804 61.300 -0.023 0.000 1.038 15 I CB 3.218 41.200 38.000 -0.031 0.000 1.244 15 I HN 0.835 8.928 8.210 -0.014 0.109 0.420 16 G N 8.357 117.137 108.800 -0.033 0.000 2.361 16 G HA2 -0.462 nan 3.960 nan 0.000 0.294 16 G HA3 -0.462 nan 3.960 nan 0.000 0.294 16 G C 0.399 175.286 174.900 -0.021 0.000 1.004 16 G CA 1.157 46.238 45.100 -0.032 0.000 0.870 16 G HN 1.074 9.345 8.290 -0.032 0.000 0.510 17 G N -3.037 105.754 108.800 -0.016 0.000 2.196 17 G HA2 -0.492 nan 3.960 nan 0.000 0.268 17 G HA3 -0.492 nan 3.960 nan 0.000 0.268 17 G C -0.284 174.608 174.900 -0.012 0.000 0.975 17 G CA 0.082 45.175 45.100 -0.012 0.000 0.648 17 G HN 0.360 8.631 8.290 -0.014 0.011 0.538 18 Q N -1.220 118.571 119.800 -0.016 0.000 2.245 18 Q HA 0.262 nan 4.340 nan 0.000 0.256 18 Q C -1.150 174.843 176.000 -0.012 0.000 0.942 18 Q CA -1.737 54.057 55.803 -0.014 0.000 0.896 18 Q CB 1.838 30.565 28.738 -0.018 0.000 1.272 18 Q HN -0.081 7.974 8.270 -0.020 0.203 0.442 19 L N 3.148 124.366 121.223 -0.009 0.000 2.331 19 L HA 0.360 nan 4.340 nan 0.000 0.278 19 L C -0.094 176.772 176.870 -0.007 0.000 1.106 19 L CA 0.486 55.322 54.840 -0.006 0.000 0.824 19 L CB 0.471 42.529 42.059 -0.003 0.000 1.142 19 L HN 0.379 8.604 8.230 -0.008 0.000 0.443 20 K N 2.876 123.273 120.400 -0.006 0.000 2.466 20 K HA 0.476 nan 4.320 nan 0.000 0.260 20 K C -2.164 174.435 176.600 -0.003 0.000 1.011 20 K CA -2.060 54.223 56.287 -0.007 0.000 0.871 20 K CB 4.476 36.969 32.500 -0.012 0.000 1.404 20 K HN 0.983 9.114 8.250 -0.004 0.117 0.450 21 E N -1.161 119.037 120.200 -0.003 0.000 2.214 21 E HA 0.779 nan 4.350 nan 0.000 0.274 21 E C -1.740 174.858 176.600 -0.003 0.000 0.977 21 E CA -1.639 54.761 56.400 -0.001 0.000 0.827 21 E CB 2.211 31.912 29.700 0.001 0.000 1.130 21 E HN 0.255 8.612 8.360 -0.005 0.000 0.394 22 A N 0.622 123.442 122.820 -0.001 0.000 2.572 22 A HA 0.643 nan 4.320 nan 0.000 0.295 22 A C -2.695 174.887 177.584 -0.004 0.000 1.072 22 A CA -1.121 50.914 52.037 -0.004 0.000 0.691 22 A CB 3.943 22.941 19.000 -0.004 0.000 1.291 22 A HN 0.973 9.124 8.150 0.001 0.000 0.404 23 L N 1.199 122.418 121.223 -0.007 0.000 2.281 23 L HA 0.577 nan 4.340 nan 0.000 0.285 23 L C -1.392 175.471 176.870 -0.012 0.000 1.074 23 L CA -1.320 53.514 54.840 -0.009 0.000 0.817 23 L CB 1.731 43.783 42.059 -0.011 0.000 1.168 23 L HN 0.843 8.953 8.230 -0.008 0.115 0.434 24 L N 7.460 128.676 121.223 -0.013 0.000 2.385 24 L HA 0.080 nan 4.340 nan 0.000 0.281 24 L C -0.904 175.953 176.870 -0.021 0.000 1.106 24 L CA 0.260 55.090 54.840 -0.018 0.000 0.856 24 L CB -0.758 41.288 42.059 -0.021 0.000 1.186 24 L HN 0.643 8.867 8.230 -0.011 0.000 0.453 25 D N 4.721 125.109 120.400 -0.020 0.000 2.462 25 D HA 0.281 nan 4.640 nan 0.000 0.245 25 D C 0.628 176.915 176.300 -0.021 0.000 1.122 25 D CA -1.117 52.870 54.000 -0.022 0.000 0.864 25 D CB 2.142 42.929 40.800 -0.021 0.000 1.098 25 D HN 0.385 8.745 8.370 -0.018 0.000 0.541 26 T N 1.168 115.708 114.554 -0.024 0.000 3.072 26 T HA 0.057 nan 4.350 nan 0.000 0.266 26 T C 0.799 175.487 174.700 -0.019 0.000 1.127 26 T CA 1.235 63.323 62.100 -0.019 0.000 1.107 26 T CB -0.294 68.563 68.868 -0.018 0.000 0.910 26 T HN 0.404 8.627 8.240 -0.027 0.000 0.513 27 G N 0.876 109.661 108.800 -0.024 0.000 3.042 27 G HA2 0.106 nan 3.960 nan 0.000 0.212 27 G HA3 0.106 nan 3.960 nan 0.000 0.212 27 G C -1.499 173.386 174.900 -0.026 0.000 1.166 27 G CA -0.483 44.602 45.100 -0.025 0.000 0.767 27 G HN -0.404 8.040 8.290 -0.027 -0.170 0.546 28 A N 0.514 123.320 122.820 -0.023 0.000 2.274 28 A HA 0.267 nan 4.320 nan 0.000 0.309 28 A C -0.458 177.118 177.584 -0.013 0.000 1.226 28 A CA -1.071 50.953 52.037 -0.022 0.000 0.853 28 A CB 1.148 20.136 19.000 -0.020 0.000 1.146 28 A HN -0.752 7.327 8.150 -0.021 0.058 0.518 29 D N 3.475 123.868 120.400 -0.012 0.000 2.224 29 D HA -0.211 nan 4.640 nan 0.000 0.205 29 D C -0.193 176.108 176.300 0.003 0.000 0.965 29 D CA 2.066 56.065 54.000 -0.002 0.000 0.852 29 D CB 0.202 41.003 40.800 0.002 0.000 0.947 29 D HN 0.569 8.928 8.370 -0.018 0.000 0.494 30 D N -3.849 116.552 120.400 0.002 0.000 2.340 30 D HA 0.211 nan 4.640 nan 0.000 0.243 30 D C -0.621 175.684 176.300 0.008 0.000 0.988 30 D CA -0.848 53.158 54.000 0.010 0.000 0.959 30 D CB 2.626 43.435 40.800 0.015 0.000 1.226 30 D HN -0.563 7.761 8.370 -0.005 0.043 0.509 31 T N 2.331 116.895 114.554 0.016 0.000 2.767 31 T HA 0.254 nan 4.350 nan 0.000 0.284 31 T C -1.183 173.529 174.700 0.020 0.000 0.973 31 T CA -0.017 62.092 62.100 0.015 0.000 0.996 31 T CB 0.811 69.690 68.868 0.018 0.000 0.927 31 T HN 0.420 8.675 8.240 0.024 0.000 0.456 32 V N 7.498 127.418 119.914 0.009 0.000 2.483 32 V HA 0.851 nan 4.120 nan 0.000 0.297 32 V C -1.665 174.430 176.094 0.002 0.000 1.027 32 V CA -0.665 61.641 62.300 0.009 0.000 0.855 32 V CB 1.352 33.175 31.823 0.000 0.000 0.995 32 V HN 0.453 8.645 8.190 0.003 0.000 0.424 33 L N 5.179 126.405 121.223 0.004 0.000 2.330 33 L HA 0.765 nan 4.340 nan 0.000 0.271 33 L C -0.582 176.279 176.870 -0.014 0.000 1.013 33 L CA -1.943 52.892 54.840 -0.009 0.000 0.816 33 L CB 2.655 44.703 42.059 -0.018 0.000 1.287 33 L HN 1.170 9.301 8.230 0.016 0.109 0.435 34 E N 0.707 120.896 120.200 -0.020 0.000 2.438 34 E HA -0.231 nan 4.350 nan 0.000 0.261 34 E C -0.747 175.834 176.600 -0.031 0.000 1.103 34 E CA 0.135 56.521 56.400 -0.023 0.000 0.959 34 E CB 0.417 30.104 29.700 -0.022 0.000 0.958 34 E HN 0.419 9.221 8.360 -0.019 -0.454 0.447 35 E N 2.965 123.146 120.200 -0.031 0.000 2.558 35 E HA -0.253 nan 4.350 nan 0.000 0.255 35 E C -1.295 175.278 176.600 -0.045 0.000 0.968 35 E CA 1.180 57.556 56.400 -0.040 0.000 0.939 35 E CB 0.316 29.993 29.700 -0.039 0.000 0.921 35 E HN -0.072 8.272 8.360 -0.027 0.000 0.477 36 M N 0.551 120.116 119.600 -0.059 0.000 2.643 36 M HA 0.248 nan 4.480 nan 0.000 0.276 36 M C -2.038 174.210 176.300 -0.086 0.000 1.200 36 M CA -1.007 54.251 55.300 -0.069 0.000 0.863 36 M CB 3.323 35.875 32.600 -0.080 0.000 1.711 36 M HN -0.588 7.666 8.290 -0.060 0.000 0.492 37 S N 0.188 115.845 115.700 -0.071 0.000 2.665 37 S HA 0.316 nan 4.470 nan 0.000 0.230 37 S C -0.698 173.853 174.600 -0.080 0.000 1.326 37 S CA -0.785 57.383 58.200 -0.053 0.000 1.055 37 S CB -0.619 62.577 63.200 -0.007 0.000 1.178 37 S HN 0.312 8.588 8.310 -0.057 0.000 0.489 38 L N 4.814 125.915 121.223 -0.202 0.000 2.453 38 L HA 0.166 nan 4.340 nan 0.000 0.272 38 L C -0.630 176.209 176.870 -0.052 0.000 1.182 38 L CA -1.715 52.970 54.840 -0.258 0.000 0.858 38 L CB -0.428 41.199 42.059 -0.720 0.000 1.120 38 L HN -0.252 7.808 8.230 -0.283 0.000 0.474 39 P HA 0.085 nan 4.420 nan 0.000 0.272 39 P C -0.624 176.773 177.300 0.162 0.000 1.230 39 P CA -0.096 63.058 63.100 0.091 0.000 0.788 39 P CB 0.616 32.346 31.700 0.050 0.000 0.949 40 G N 1.072 110.000 108.800 0.213 0.000 2.406 40 G HA2 -0.154 nan 3.960 nan 0.000 0.680 40 G HA3 -0.154 nan 3.960 nan 0.000 0.680 40 G C -1.818 173.267 174.900 0.309 0.000 1.338 40 G CA -0.621 44.639 45.100 0.266 0.000 0.941 40 G HN 0.146 8.544 8.290 0.179 0.000 0.633 41 R N 1.400 122.011 120.500 0.186 0.000 2.490 41 R HA 0.287 nan 4.340 nan 0.000 0.278 41 R C -0.505 175.809 176.300 0.024 0.000 1.069 41 R CA -0.406 55.723 56.100 0.047 0.000 1.080 41 R CB 0.810 31.088 30.300 -0.037 0.000 1.030 41 R HN 0.134 8.507 8.270 0.172 0.000 0.491 42 W N -1.572 119.596 121.300 -0.218 0.000 2.975 42 W HA 0.451 nan 4.660 nan 0.000 0.342 42 W C -1.712 174.660 176.519 -0.244 0.000 1.168 42 W CA -2.204 54.882 57.345 -0.431 0.000 1.141 42 W CB 1.698 30.628 29.460 -0.884 0.000 1.445 42 W HN -0.115 7.691 8.180 -0.622 0.000 0.560 43 K N -0.484 119.992 120.400 0.127 0.000 2.259 43 K HA 0.559 nan 4.320 nan 0.000 0.252 43 K C -2.039 174.786 176.600 0.375 0.000 0.936 43 K CA -3.323 53.025 56.287 0.102 0.000 0.810 43 K CB 1.539 34.055 32.500 0.027 0.000 1.143 43 K HN 0.215 8.411 8.250 0.095 0.111 0.427 44 P HA 0.338 nan 4.420 nan 0.000 0.275 44 P C -1.302 176.092 177.300 0.156 0.000 1.228 44 P CA -0.467 62.840 63.100 0.343 0.000 0.786 44 P CB 0.638 32.533 31.700 0.324 0.000 0.927 45 K N 1.960 122.429 120.400 0.115 0.000 2.568 45 K HA 0.310 nan 4.320 nan 0.000 0.273 45 K C -1.899 174.754 176.600 0.088 0.000 0.951 45 K CA -0.648 55.691 56.287 0.087 0.000 0.854 45 K CB 4.412 36.960 32.500 0.079 0.000 1.424 45 K HN 0.793 9.105 8.250 0.102 0.000 0.427 46 M N 1.424 121.089 119.600 0.108 0.000 2.227 46 M HA 0.539 nan 4.480 nan 0.000 0.335 46 M C -0.665 175.793 176.300 0.263 0.000 1.053 46 M CA -0.797 54.609 55.300 0.177 0.000 0.973 46 M CB 1.947 34.644 32.600 0.161 0.000 1.623 46 M HN 0.282 8.630 8.290 0.097 0.000 0.434 47 I N -0.829 119.869 120.570 0.213 0.000 2.646 47 I HA 0.528 nan 4.170 nan 0.000 0.299 47 I C -1.769 174.255 176.117 -0.155 0.000 1.036 47 I CA -2.150 59.209 61.300 0.098 0.000 1.074 47 I CB 2.784 40.796 38.000 0.020 0.000 1.258 47 I HN 0.693 9.007 8.210 0.172 0.000 0.430 48 G N 0.802 109.301 108.800 -0.501 0.000 2.471 48 G HA2 0.744 nan 3.960 nan 0.000 0.332 48 G HA3 0.744 nan 3.960 nan 0.000 0.332 48 G C -1.352 173.243 174.900 -0.509 0.000 1.176 48 G CA -1.450 43.001 45.100 -1.082 0.000 0.949 48 G HN 0.119 8.238 8.290 -0.284 0.000 0.488 49 G N -0.796 107.735 108.800 -0.449 0.000 2.947 49 G HA2 0.496 nan 3.960 nan 0.000 0.293 49 G HA3 0.496 nan 3.960 nan 0.000 0.293 49 G C 0.625 175.417 174.900 -0.181 0.000 1.243 49 G CA -0.420 44.540 45.100 -0.235 0.000 0.802 49 G HN 0.192 8.039 8.290 -0.553 0.111 0.560 50 I N -0.922 119.581 120.570 -0.111 0.000 2.361 50 I HA -0.125 nan 4.170 nan 0.000 0.251 50 I C 0.294 176.374 176.117 -0.062 0.000 1.133 50 I CA 1.902 63.156 61.300 -0.078 0.000 1.413 50 I CB 0.437 38.405 38.000 -0.053 0.000 1.073 50 I HN 0.163 8.316 8.210 -0.096 0.000 0.424 51 G N -2.689 106.075 108.800 -0.060 0.000 3.233 51 G HA2 0.136 nan 3.960 nan 0.000 0.234 51 G HA3 0.136 nan 3.960 nan 0.000 0.234 51 G C -1.153 173.743 174.900 -0.006 0.000 1.137 51 G CA -1.100 43.984 45.100 -0.026 0.000 0.763 51 G HN -0.052 8.174 8.290 -0.074 0.019 0.549 52 G N -0.289 108.482 108.800 -0.048 0.000 2.302 52 G HA2 -0.094 nan 3.960 nan 0.000 0.276 52 G HA3 -0.094 nan 3.960 nan 0.000 0.276 52 G C -2.680 172.151 174.900 -0.115 0.000 1.316 52 G CA -0.568 44.556 45.100 0.039 0.000 0.988 52 G HN -0.694 7.459 8.290 -0.120 0.065 0.479 53 F N 0.449 120.399 119.950 0.001 0.000 2.507 53 F HA 0.840 nan 4.527 nan 0.000 0.327 53 F C -0.250 175.550 175.800 -0.000 0.000 1.068 53 F CA -1.374 56.626 58.000 0.001 0.000 0.965 53 F CB 2.987 41.989 39.000 0.003 0.000 1.192 53 F HN -0.039 8.506 8.300 0.410 0.000 0.476 54 I N -3.035 117.633 120.570 0.163 0.000 2.934 54 I HA 0.521 nan 4.170 nan 0.000 0.306 54 I C -1.799 174.381 176.117 0.105 0.000 1.110 54 I CA -1.823 59.539 61.300 0.104 0.000 1.019 54 I CB 3.754 41.778 38.000 0.039 0.000 1.227 54 I HN 1.051 9.228 8.210 0.122 0.106 0.434 55 K N 2.059 122.498 120.400 0.065 0.000 2.201 55 K HA 0.589 nan 4.320 nan 0.000 0.278 55 K C -0.461 176.145 176.600 0.010 0.000 1.027 55 K CA -0.153 56.162 56.287 0.047 0.000 0.909 55 K CB 0.430 32.949 32.500 0.033 0.000 1.062 55 K HN 0.022 8.302 8.250 0.051 0.000 0.465 56 V N -1.526 118.394 119.914 0.009 0.000 3.102 56 V HA 0.652 nan 4.120 nan 0.000 0.312 56 V C -1.739 174.313 176.094 -0.071 0.000 1.135 56 V CA -3.060 59.223 62.300 -0.029 0.000 1.022 56 V CB 3.818 35.645 31.823 0.007 0.000 1.056 56 V HN 1.002 9.107 8.190 0.038 0.108 0.436 57 R N -1.317 119.090 120.500 -0.154 0.000 2.393 57 R HA 0.545 nan 4.340 nan 0.000 0.310 57 R C -1.441 174.793 176.300 -0.110 0.000 0.968 57 R CA -1.629 54.324 56.100 -0.245 0.000 0.867 57 R CB 1.887 31.723 30.300 -0.774 0.000 1.124 57 R HN 0.842 8.928 8.270 -0.124 0.110 0.450 58 Q N 5.015 124.787 119.800 -0.046 0.000 2.322 58 Q HA 0.391 nan 4.340 nan 0.000 0.256 58 Q C -1.286 174.650 176.000 -0.107 0.000 0.960 58 Q CA -0.798 55.005 55.803 -0.000 0.000 0.934 58 Q CB 1.908 30.676 28.738 0.050 0.000 1.200 58 Q HN 0.876 9.072 8.270 0.065 0.113 0.435 59 Y N 7.797 128.166 120.300 0.114 0.000 2.341 59 Y HA 0.198 nan 4.550 nan 0.000 0.337 59 Y C -1.516 174.427 175.900 0.072 0.000 1.014 59 Y CA -0.967 57.198 58.100 0.108 0.000 1.111 59 Y CB 2.065 40.576 38.460 0.084 0.000 1.194 59 Y HN 0.968 9.440 8.280 0.319 0.000 0.462 60 D N 2.325 122.847 120.400 0.203 0.000 2.268 60 D HA 0.144 nan 4.640 nan 0.000 0.249 60 D C -0.299 176.070 176.300 0.115 0.000 1.008 60 D CA -0.599 53.479 54.000 0.129 0.000 0.939 60 D CB 1.481 42.332 40.800 0.084 0.000 1.170 60 D HN 0.126 8.619 8.370 0.206 0.000 0.468 61 Q N -4.469 115.379 119.800 0.080 0.000 2.494 61 Q HA -0.375 nan 4.340 nan 0.000 0.266 61 Q C -0.555 175.479 176.000 0.057 0.000 1.053 61 Q CA 0.872 56.712 55.803 0.062 0.000 1.029 61 Q CB -1.545 27.227 28.738 0.057 0.000 1.423 61 Q HN 0.484 8.797 8.270 0.072 0.000 0.516 62 I N 0.065 120.671 120.570 0.060 0.000 2.441 62 I HA -0.054 nan 4.170 nan 0.000 0.287 62 I C -0.529 175.603 176.117 0.024 0.000 1.049 62 I CA -1.335 59.986 61.300 0.036 0.000 1.381 62 I CB -0.092 37.923 38.000 0.026 0.000 1.409 62 I HN 0.126 8.265 8.210 0.072 0.115 0.523 63 L N 8.167 129.399 121.223 0.015 0.000 2.313 63 L HA 0.417 nan 4.340 nan 0.000 0.282 63 L C -1.789 175.085 176.870 0.007 0.000 1.092 63 L CA -0.047 54.800 54.840 0.013 0.000 0.831 63 L CB 0.191 42.256 42.059 0.011 0.000 1.159 63 L HN 0.387 8.623 8.230 0.010 0.000 0.442 64 I N 5.866 126.444 120.570 0.013 0.000 2.569 64 I HA 0.439 nan 4.170 nan 0.000 0.296 64 I C -2.314 173.817 176.117 0.022 0.000 1.028 64 I CA -1.226 60.081 61.300 0.012 0.000 1.082 64 I CB 3.417 41.423 38.000 0.010 0.000 1.264 64 I HN 0.881 9.103 8.210 0.019 0.000 0.429 65 E N 5.660 125.872 120.200 0.021 0.000 2.145 65 E HA 0.624 nan 4.350 nan 0.000 0.270 65 E C -1.385 175.242 176.600 0.046 0.000 0.906 65 E CA -1.830 54.591 56.400 0.035 0.000 0.761 65 E CB 2.466 32.180 29.700 0.022 0.000 1.116 65 E HN 0.422 8.790 8.360 0.013 0.000 0.408 66 I N 6.417 127.031 120.570 0.075 0.000 2.354 66 I HA 0.260 nan 4.170 nan 0.000 0.286 66 I C -0.031 176.162 176.117 0.126 0.000 1.007 66 I CA -0.930 60.412 61.300 0.071 0.000 1.167 66 I CB 0.687 38.712 38.000 0.041 0.000 1.320 66 I HN 0.913 9.081 8.210 0.097 0.100 0.458 67 C N 9.889 129.246 119.300 0.095 0.000 3.886 67 C HA -0.361 nan 4.460 nan 0.000 0.295 67 C C 0.620 175.723 174.990 0.187 0.000 1.411 67 C CA 1.069 60.163 59.018 0.127 0.000 2.059 67 C CB -3.363 24.454 27.740 0.127 0.000 1.329 67 C HN 0.650 8.916 8.230 0.060 0.000 0.670 68 G N -3.331 105.520 108.800 0.085 0.000 2.234 68 G HA2 -0.383 nan 3.960 nan 0.000 0.260 68 G HA3 -0.383 nan 3.960 nan 0.000 0.260 68 G C -0.554 174.274 174.900 -0.119 0.000 0.987 68 G CA 0.100 45.183 45.100 -0.027 0.000 0.625 68 G HN 0.258 8.588 8.290 0.066 0.000 0.532 69 H N 3.169 122.240 119.070 0.002 0.000 2.552 69 H HA 0.097 nan 4.556 nan 0.000 0.311 69 H C -0.693 174.637 175.328 0.003 0.000 1.071 69 H CA -0.702 55.348 56.048 0.003 0.000 1.307 69 H CB 0.857 30.621 29.762 0.003 0.000 1.416 69 H HN 0.181 8.454 8.280 0.340 0.211 0.464 70 K N 4.590 125.046 120.400 0.093 0.000 2.237 70 K HA 0.364 nan 4.320 nan 0.000 0.270 70 K C -1.343 175.297 176.600 0.066 0.000 1.015 70 K CA -0.013 56.312 56.287 0.063 0.000 0.949 70 K CB 0.882 33.401 32.500 0.030 0.000 0.976 70 K HN 0.580 8.862 8.250 0.052 0.000 0.472 71 A N 2.492 125.340 122.820 0.047 0.000 2.515 71 A HA 0.631 nan 4.320 nan 0.000 0.298 71 A C -2.386 175.215 177.584 0.030 0.000 1.059 71 A CA -0.930 51.130 52.037 0.038 0.000 0.698 71 A CB 3.676 22.697 19.000 0.034 0.000 1.289 71 A HN 0.950 9.125 8.150 0.042 0.000 0.404 72 I N 1.069 121.656 120.570 0.028 0.000 2.478 72 I HA 0.617 nan 4.170 nan 0.000 0.287 72 I C -0.785 175.350 176.117 0.031 0.000 1.042 72 I CA -0.970 60.347 61.300 0.028 0.000 1.067 72 I CB 2.788 40.804 38.000 0.027 0.000 1.233 72 I HN 0.252 8.830 8.210 0.028 -0.350 0.431 73 G N 6.598 115.420 108.800 0.036 0.000 2.428 73 G HA2 0.189 nan 3.960 nan 0.000 0.305 73 G HA3 0.189 nan 3.960 nan 0.000 0.305 73 G C -2.368 172.566 174.900 0.057 0.000 1.260 73 G CA 0.216 45.341 45.100 0.042 0.000 0.853 73 G HN 0.363 8.569 8.290 0.036 0.106 0.480 74 T N 2.726 117.315 114.554 0.058 0.000 2.832 74 T HA 0.320 nan 4.350 nan 0.000 0.296 74 T C -0.929 173.819 174.700 0.080 0.000 0.968 74 T CA 1.191 63.338 62.100 0.079 0.000 1.107 74 T CB 0.256 69.165 68.868 0.069 0.000 0.916 74 T HN 0.155 8.424 8.240 0.048 0.000 0.517 75 V N 6.327 126.310 119.914 0.116 0.000 2.540 75 V HA 0.701 nan 4.120 nan 0.000 0.302 75 V C -1.504 174.687 176.094 0.162 0.000 1.035 75 V CA -1.023 61.343 62.300 0.110 0.000 0.873 75 V CB 2.889 34.762 31.823 0.083 0.000 0.992 75 V HN 0.830 9.114 8.190 0.157 0.000 0.428 76 L N 5.911 127.200 121.223 0.109 0.000 2.295 76 L HA 0.738 nan 4.340 nan 0.000 0.285 76 L C -1.453 175.471 176.870 0.091 0.000 1.035 76 L CA -0.812 54.090 54.840 0.105 0.000 0.806 76 L CB 1.196 43.290 42.059 0.059 0.000 1.214 76 L HN 0.727 9.001 8.230 0.074 0.000 0.426 77 V N 2.358 122.336 119.914 0.107 0.000 2.495 77 V HA 0.798 nan 4.120 nan 0.000 0.298 77 V C -1.025 175.067 176.094 -0.004 0.000 1.031 77 V CA -1.600 60.736 62.300 0.061 0.000 0.871 77 V CB 2.151 34.049 31.823 0.125 0.000 0.988 77 V HN 0.935 9.081 8.190 0.128 0.120 0.432 78 G N 3.633 112.423 108.800 -0.017 0.000 2.427 78 G HA2 0.461 nan 3.960 nan 0.000 0.306 78 G HA3 0.461 nan 3.960 nan 0.000 0.306 78 G C -3.263 171.621 174.900 -0.026 0.000 1.280 78 G CA 0.889 45.968 45.100 -0.034 0.000 0.837 78 G HN 0.608 8.892 8.290 -0.010 0.000 0.482 79 P HA 0.083 nan 4.420 nan 0.000 0.228 79 P C -1.331 175.961 177.300 -0.015 0.000 1.748 79 P CA -0.613 62.476 63.100 -0.019 0.000 0.909 79 P CB -1.685 30.005 31.700 -0.016 0.000 1.882 80 T N 2.554 117.099 114.554 -0.015 0.000 2.907 80 T HA 0.234 nan 4.350 nan 0.000 0.298 80 T C -0.391 174.301 174.700 -0.014 0.000 1.017 80 T CA -2.555 59.536 62.100 -0.015 0.000 1.118 80 T CB 0.598 69.457 68.868 -0.015 0.000 0.948 80 T HN -0.310 7.823 8.240 -0.017 0.097 0.531 81 P HA -0.038 nan 4.420 nan 0.000 0.218 81 P C -1.370 175.923 177.300 -0.012 0.000 1.149 81 P CA 0.755 63.848 63.100 -0.012 0.000 0.817 81 P CB 0.352 32.045 31.700 -0.012 0.000 0.785 82 V N -1.375 118.531 119.914 -0.013 0.000 2.735 82 V HA 0.191 nan 4.120 nan 0.000 0.310 82 V C -2.138 173.949 176.094 -0.012 0.000 1.061 82 V CA -2.031 60.262 62.300 -0.012 0.000 0.913 82 V CB 2.894 34.710 31.823 -0.011 0.000 1.005 82 V HN -0.704 7.450 8.190 -0.014 0.027 0.428 83 N N 6.625 125.319 118.700 -0.011 0.000 2.475 83 N HA 0.313 nan 4.740 nan 0.000 0.267 83 N C -1.096 174.409 175.510 -0.010 0.000 1.169 83 N CA 0.969 54.013 53.050 -0.011 0.000 0.947 83 N CB 0.527 39.008 38.487 -0.010 0.000 1.061 83 N HN 0.423 8.797 8.380 -0.010 0.000 0.466 84 I N 5.220 125.784 120.570 -0.009 0.000 2.382 84 I HA 0.397 nan 4.170 nan 0.000 0.286 84 I C -1.107 175.006 176.117 -0.007 0.000 1.002 84 I CA -0.787 60.507 61.300 -0.010 0.000 1.135 84 I CB 1.948 39.941 38.000 -0.013 0.000 1.288 84 I HN 0.973 9.072 8.210 -0.008 0.106 0.448 85 I N 8.322 128.888 120.570 -0.008 0.000 2.312 85 I HA 0.327 nan 4.170 nan 0.000 0.291 85 I C -0.420 175.692 176.117 -0.008 0.000 1.031 85 I CA -2.658 58.639 61.300 -0.006 0.000 1.293 85 I CB -1.684 36.312 38.000 -0.006 0.000 1.403 85 I HN 0.889 8.981 8.210 -0.010 0.112 0.484 86 G N 5.171 113.969 108.800 -0.004 0.000 2.557 86 G HA2 0.543 nan 3.960 nan 0.000 0.302 86 G HA3 0.543 nan 3.960 nan 0.000 0.302 86 G C 0.339 175.237 174.900 -0.004 0.000 1.311 86 G CA -1.606 43.490 45.100 -0.005 0.000 1.030 86 G HN 0.225 8.516 8.290 0.000 0.000 0.509 87 R N 0.039 120.537 120.500 -0.004 0.000 2.152 87 R HA -0.465 nan 4.340 nan 0.000 0.232 87 R C 2.521 178.822 176.300 0.001 0.000 1.117 87 R CA 3.992 60.090 56.100 -0.003 0.000 0.981 87 R CB -0.178 30.120 30.300 -0.002 0.000 0.870 87 R HN 0.479 8.746 8.270 -0.005 0.000 0.451 88 N N -0.543 118.161 118.700 0.006 0.000 2.205 88 N HA -0.268 nan 4.740 nan 0.000 0.186 88 N C 1.210 176.726 175.510 0.011 0.000 1.015 88 N CA 2.834 55.891 53.050 0.011 0.000 0.862 88 N CB -0.741 37.756 38.487 0.017 0.000 0.986 88 N HN -0.492 7.867 8.380 0.006 0.025 0.429 89 L N -2.197 119.031 121.223 0.008 0.000 2.425 89 L HA 0.098 nan 4.340 nan 0.000 0.215 89 L C 1.489 178.358 176.870 -0.002 0.000 1.065 89 L CA 1.153 55.998 54.840 0.008 0.000 0.842 89 L CB 0.547 42.612 42.059 0.010 0.000 1.033 89 L HN -0.667 7.552 8.230 0.006 0.015 0.474 90 L N -0.555 120.663 121.223 -0.009 0.000 2.042 90 L HA -0.508 nan 4.340 nan 0.000 0.210 90 L C 1.974 178.829 176.870 -0.024 0.000 1.076 90 L CA 3.836 58.662 54.840 -0.022 0.000 0.749 90 L CB -0.604 41.443 42.059 -0.021 0.000 0.893 90 L HN 0.061 8.287 8.230 -0.006 0.000 0.432 91 T N -4.249 110.298 114.554 -0.012 0.000 2.788 91 T HA -0.355 nan 4.350 nan 0.000 0.268 91 T C 2.660 177.357 174.700 -0.005 0.000 1.044 91 T CA 3.494 65.588 62.100 -0.008 0.000 1.139 91 T CB -0.682 68.185 68.868 -0.001 0.000 0.867 91 T HN -0.232 8.003 8.240 -0.007 0.000 0.454 92 Q N 1.534 121.334 119.800 0.001 0.000 2.224 92 Q HA -0.206 nan 4.340 nan 0.000 0.203 92 Q C 1.697 177.705 176.000 0.013 0.000 0.970 92 Q CA 2.512 58.322 55.803 0.011 0.000 0.865 92 Q CB -0.105 28.645 28.738 0.020 0.000 0.922 92 Q HN 0.100 8.299 8.270 0.002 0.072 0.445 93 I N -9.362 111.199 120.570 -0.015 0.000 3.684 93 I HA 0.030 nan 4.170 nan 0.000 0.304 93 I C 0.381 176.437 176.117 -0.102 0.000 1.278 93 I CA -0.371 60.894 61.300 -0.059 0.000 1.272 93 I CB -0.164 37.750 38.000 -0.143 0.000 1.029 93 I HN -0.738 7.362 8.210 -0.021 0.098 0.458 94 G N 0.139 108.909 108.800 -0.050 0.000 2.149 94 G HA2 -0.331 nan 3.960 nan 0.000 0.235 94 G HA3 -0.331 nan 3.960 nan 0.000 0.235 94 G C -0.559 174.307 174.900 -0.057 0.000 1.018 94 G CA 0.123 45.199 45.100 -0.040 0.000 0.728 94 G HN -0.517 7.564 8.290 -0.030 0.190 0.508 95 C N 1.029 120.291 119.300 -0.062 0.000 2.435 95 C HA 0.294 nan 4.460 nan 0.000 0.375 95 C C -0.033 174.937 174.990 -0.033 0.000 1.281 95 C CA 0.014 58.996 59.018 -0.061 0.000 1.963 95 C CB -0.310 27.390 27.740 -0.067 0.000 2.490 95 C HN -0.424 7.772 8.230 -0.055 0.000 0.557 96 T N 4.772 119.311 114.554 -0.026 0.000 2.916 96 T HA 0.213 nan 4.350 nan 0.000 0.292 96 T C -1.269 173.434 174.700 0.004 0.000 1.055 96 T CA -1.298 60.796 62.100 -0.010 0.000 1.009 96 T CB 2.057 70.919 68.868 -0.010 0.000 1.118 96 T HN 0.040 8.261 8.240 -0.032 0.000 0.497 97 L N 1.819 123.058 121.223 0.026 0.000 2.282 97 L HA 0.244 nan 4.340 nan 0.000 0.288 97 L C -0.585 176.347 176.870 0.104 0.000 1.033 97 L CA -0.601 54.279 54.840 0.067 0.000 0.807 97 L CB 0.862 42.983 42.059 0.103 0.000 1.209 97 L HN 0.215 8.459 8.230 0.023 0.000 0.423 98 N N 3.733 122.509 118.700 0.128 0.000 2.296 98 N HA 0.410 nan 4.740 nan 0.000 0.294 98 N C -1.581 174.088 175.510 0.264 0.000 1.033 98 N CA -0.071 53.045 53.050 0.110 0.000 0.839 98 N CB 1.906 40.413 38.487 0.034 0.000 1.395 98 N HN 0.259 8.696 8.380 0.096 0.000 0.479 99 F N 0.000 119.928 119.950 -0.037 0.000 2.286 99 F HA 0.000 nan 4.527 nan 0.000 0.279 99 F CA 0.000 57.977 58.000 -0.038 0.000 1.383 99 F CB 0.000 38.971 39.000 -0.048 0.000 1.145 99 F HN 0.000 8.164 8.300 -0.226 0.000 0.574