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 1axa_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGSDD 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 0.000 177.312 177.300 0.020 0.000 1.155 1 P CA 0.000 63.116 63.100 0.026 0.000 0.800 1 P CB 0.000 31.712 31.700 0.019 0.000 0.726 2 Q N 1.112 120.927 119.800 0.025 0.000 2.333 2 Q HA 0.621 4.948 4.340 -0.022 0.000 0.265 2 Q C -0.975 175.045 176.000 0.032 0.000 0.989 2 Q CA -0.652 55.169 55.803 0.028 0.000 0.842 2 Q CB 0.947 29.705 28.738 0.034 0.000 1.262 2 Q HN 0.396 nan 8.270 nan 0.000 0.451 3 I N 4.225 124.811 120.570 0.027 0.000 2.339 3 I HA 0.257 4.414 4.170 -0.022 0.000 0.290 3 I C 0.514 176.652 176.117 0.035 0.000 0.994 3 I CA -0.710 60.607 61.300 0.028 0.000 1.191 3 I CB 1.505 39.511 38.000 0.010 0.000 1.343 3 I HN 0.671 nan 8.210 nan 0.000 0.458 4 T N 3.628 118.223 114.554 0.068 0.000 2.874 4 T HA 0.506 4.843 4.350 -0.022 0.000 0.281 4 T C 0.552 175.263 174.700 0.018 0.000 0.994 4 T CA -0.696 61.452 62.100 0.080 0.000 1.015 4 T CB 1.639 70.650 68.868 0.237 0.000 1.028 4 T HN 0.490 nan 8.240 nan 0.000 0.523 5 L N 0.193 121.338 121.223 -0.129 0.000 2.700 5 L HA 0.305 4.632 4.340 -0.022 0.000 0.234 5 L C 1.246 177.950 176.870 -0.277 0.000 1.156 5 L CA -0.534 54.183 54.840 -0.204 0.000 0.946 5 L CB -0.367 41.559 42.059 -0.222 0.000 1.216 5 L HN 0.754 nan 8.230 nan 0.000 0.493 6 W N 0.311 121.607 121.300 -0.007 0.000 2.374 6 W HA -0.072 4.575 4.660 -0.021 0.000 0.288 6 W C 1.362 177.876 176.519 -0.008 0.000 1.218 6 W CA 0.476 57.817 57.345 -0.007 0.000 1.245 6 W CB 0.053 29.511 29.460 -0.004 0.000 1.126 6 W HN 0.157 nan 8.180 nan 0.000 0.545 7 Q N -0.283 119.613 119.800 0.159 0.000 2.416 7 Q HA 0.354 4.681 4.340 -0.022 0.000 0.279 7 Q C -0.312 175.707 176.000 0.032 0.000 1.101 7 Q CA -1.246 54.610 55.803 0.088 0.000 0.830 7 Q CB 1.385 30.174 28.738 0.085 0.000 1.402 7 Q HN -0.057 nan 8.270 nan 0.000 0.445 8 R N 2.004 122.513 120.500 0.016 0.000 2.537 8 R HA 0.037 4.364 4.340 -0.022 0.000 0.281 8 R C -1.921 174.379 176.300 -0.000 0.000 0.988 8 R CA -0.617 55.482 56.100 -0.002 0.000 1.077 8 R CB -0.166 30.133 30.300 -0.001 0.000 0.932 8 R HN 0.208 nan 8.270 nan 0.000 0.409 9 P HA 0.096 nan 4.420 nan 0.000 0.266 9 P C -0.705 176.589 177.300 -0.009 0.000 1.586 9 P CA 0.193 63.288 63.100 -0.008 0.000 1.088 9 P CB 0.408 32.098 31.700 -0.017 0.000 1.584 10 L N 3.472 124.693 121.223 -0.003 0.000 2.322 10 L HA 0.602 4.930 4.340 -0.022 0.000 0.279 10 L C 0.321 177.188 176.870 -0.005 0.000 1.036 10 L CA -0.887 53.950 54.840 -0.004 0.000 0.807 10 L CB 2.179 44.238 42.059 -0.000 0.000 1.226 10 L HN 0.090 nan 8.230 nan 0.000 0.433 11 V N 1.112 121.022 119.914 -0.008 0.000 3.181 11 V HA 0.430 4.537 4.120 -0.022 0.000 0.308 11 V C -0.341 175.751 176.094 -0.004 0.000 1.214 11 V CA -0.407 61.888 62.300 -0.007 0.000 1.053 11 V CB 3.009 34.821 31.823 -0.018 0.000 1.069 11 V HN 0.784 nan 8.190 nan 0.000 0.441 12 T N 4.581 119.136 114.554 0.001 0.000 2.799 12 T HA 0.637 4.974 4.350 -0.022 0.000 0.286 12 T C -0.304 174.399 174.700 0.005 0.000 0.973 12 T CA 0.028 62.129 62.100 0.003 0.000 1.035 12 T CB 0.427 69.300 68.868 0.008 0.000 0.932 12 T HN 0.589 nan 8.240 nan 0.000 0.469 13 I N -0.074 120.497 120.570 0.000 0.000 2.910 13 I HA 0.779 4.936 4.170 -0.022 0.000 0.310 13 I C -0.606 175.511 176.117 -0.000 0.000 1.043 13 I CA -1.296 60.005 61.300 0.002 0.000 1.053 13 I CB 2.194 40.191 38.000 -0.004 0.000 1.242 13 I HN 0.364 nan 8.210 nan 0.000 0.452 14 K N 4.142 124.543 120.400 0.002 0.000 2.545 14 K HA 0.693 5.000 4.320 -0.022 0.000 0.252 14 K C -1.913 174.682 176.600 -0.008 0.000 0.948 14 K CA -0.589 55.696 56.287 -0.003 0.000 0.827 14 K CB 2.186 34.688 32.500 0.002 0.000 1.128 14 K HN 0.807 nan 8.250 nan 0.000 0.429 15 I N 2.401 122.960 120.570 -0.019 0.000 2.644 15 I HA 0.417 4.574 4.170 -0.022 0.000 0.291 15 I C 0.370 176.461 176.117 -0.042 0.000 1.180 15 I CA 0.209 61.491 61.300 -0.031 0.000 1.040 15 I CB 1.928 39.904 38.000 -0.040 0.000 1.255 15 I HN 0.829 nan 8.210 nan 0.000 0.422 16 G N 4.454 113.227 108.800 -0.045 0.000 2.179 16 G HA2 -0.095 3.852 3.960 -0.022 0.000 0.257 16 G HA3 -0.095 3.852 3.960 -0.022 0.000 0.257 16 G C 1.102 175.982 174.900 -0.033 0.000 1.010 16 G CA 0.480 45.550 45.100 -0.050 0.000 0.736 16 G HN 2.213 nan 8.290 nan 0.000 0.513 17 G N -2.018 106.769 108.800 -0.022 0.000 2.162 17 G HA2 -0.226 3.721 3.960 -0.022 0.000 0.260 17 G HA3 -0.226 3.721 3.960 -0.022 0.000 0.260 17 G C 0.155 175.045 174.900 -0.016 0.000 0.976 17 G CA 1.197 46.288 45.100 -0.015 0.000 0.655 17 G HN 1.272 nan 8.290 nan 0.000 0.533 18 Q N -0.705 119.082 119.800 -0.022 0.000 2.312 18 Q HA 0.708 5.035 4.340 -0.022 0.000 0.263 18 Q C -0.582 175.407 176.000 -0.018 0.000 0.995 18 Q CA -1.089 54.701 55.803 -0.022 0.000 0.853 18 Q CB 2.043 30.763 28.738 -0.030 0.000 1.300 18 Q HN 0.103 nan 8.270 nan 0.000 0.448 19 L N 2.746 123.960 121.223 -0.014 0.000 2.276 19 L HA 0.449 4.776 4.340 -0.022 0.000 0.286 19 L C -0.350 176.513 176.870 -0.012 0.000 1.061 19 L CA 0.315 55.149 54.840 -0.010 0.000 0.807 19 L CB 0.717 42.772 42.059 -0.006 0.000 1.177 19 L HN 0.552 nan 8.230 nan 0.000 0.429 20 K N 1.466 121.859 120.400 -0.012 0.000 2.469 20 K HA 0.605 4.912 4.320 -0.022 0.000 0.268 20 K C -1.202 175.392 176.600 -0.010 0.000 1.027 20 K CA -0.742 55.537 56.287 -0.014 0.000 0.893 20 K CB 1.868 34.357 32.500 -0.019 0.000 1.460 20 K HN 0.458 nan 8.250 nan 0.000 0.449 21 E N 0.003 120.197 120.200 -0.011 0.000 2.238 21 E HA 0.768 5.105 4.350 -0.022 0.000 0.267 21 E C -1.664 174.929 176.600 -0.011 0.000 0.887 21 E CA -0.925 55.469 56.400 -0.009 0.000 0.769 21 E CB 2.018 31.714 29.700 -0.007 0.000 1.187 21 E HN 0.562 nan 8.360 nan 0.000 0.416 22 A N 3.149 125.962 122.820 -0.011 0.000 2.556 22 A HA 0.572 4.879 4.320 -0.022 0.000 0.294 22 A C -1.498 176.078 177.584 -0.013 0.000 1.091 22 A CA -0.659 51.370 52.037 -0.013 0.000 0.704 22 A CB 1.056 20.048 19.000 -0.014 0.000 1.300 22 A HN 0.592 nan 8.150 nan 0.000 0.406 23 L N 1.333 122.547 121.223 -0.014 0.000 2.326 23 L HA 0.311 4.638 4.340 -0.022 0.000 0.278 23 L C -0.873 175.986 176.870 -0.018 0.000 1.092 23 L CA -0.913 53.918 54.840 -0.015 0.000 0.810 23 L CB 1.097 43.147 42.059 -0.016 0.000 1.153 23 L HN 0.538 nan 8.230 nan 0.000 0.439 24 L N 3.720 124.931 121.223 -0.020 0.000 2.315 24 L HA 0.237 4.564 4.340 -0.022 0.000 0.283 24 L C -0.174 176.683 176.870 -0.022 0.000 1.089 24 L CA 0.233 55.059 54.840 -0.023 0.000 0.833 24 L CB 0.402 42.445 42.059 -0.027 0.000 1.170 24 L HN 0.417 nan 8.230 nan 0.000 0.442 25 D N 1.270 121.659 120.400 -0.019 0.000 2.453 25 D HA 0.177 4.804 4.640 -0.022 0.000 0.238 25 D C 1.165 177.456 176.300 -0.016 0.000 1.088 25 D CA -0.162 53.827 54.000 -0.018 0.000 0.854 25 D CB 1.287 42.078 40.800 -0.015 0.000 1.076 25 D HN 0.634 nan 8.370 nan 0.000 0.533 26 T N -0.198 114.345 114.554 -0.019 0.000 3.072 26 T HA 0.037 4.374 4.350 -0.022 0.000 0.266 26 T C 1.595 176.288 174.700 -0.012 0.000 1.127 26 T CA 0.559 62.651 62.100 -0.014 0.000 1.107 26 T CB 0.113 68.972 68.868 -0.014 0.000 0.910 26 T HN 0.304 nan 8.240 nan 0.000 0.513 27 G N 0.405 109.195 108.800 -0.015 0.000 3.141 27 G HA2 0.290 4.237 3.960 -0.022 0.000 0.218 27 G HA3 0.290 4.237 3.960 -0.022 0.000 0.218 27 G C 0.267 175.164 174.900 -0.006 0.000 1.170 27 G CA -0.240 44.852 45.100 -0.012 0.000 0.769 27 G HN 0.544 nan 8.290 nan 0.000 0.546 28 S N 0.023 115.721 115.700 -0.005 0.000 2.451 28 S HA 0.337 4.794 4.470 -0.022 0.000 0.301 28 S C 0.633 175.235 174.600 0.003 0.000 1.116 28 S CA -0.719 57.481 58.200 0.000 0.000 1.093 28 S CB 1.210 64.410 63.200 -0.000 0.000 1.017 28 S HN 0.148 nan 8.310 nan 0.000 0.482 29 D N 2.663 123.067 120.400 0.007 0.000 2.194 29 D HA 0.044 4.671 4.640 -0.022 0.000 0.204 29 D C 0.087 176.394 176.300 0.012 0.000 0.964 29 D CA 1.094 55.100 54.000 0.009 0.000 0.846 29 D CB 0.108 40.915 40.800 0.011 0.000 0.962 29 D HN 0.592 nan 8.370 nan 0.000 0.490 30 D N -0.076 120.332 120.400 0.014 0.000 2.506 30 D HA 0.277 4.904 4.640 -0.022 0.000 0.254 30 D C -0.245 176.064 176.300 0.015 0.000 1.089 30 D CA -0.230 53.781 54.000 0.018 0.000 1.050 30 D CB 1.452 42.266 40.800 0.024 0.000 1.221 30 D HN -0.267 nan 8.370 nan 0.000 0.589 31 T N 0.472 115.037 114.554 0.018 0.000 2.758 31 T HA 0.413 4.750 4.350 -0.022 0.000 0.285 31 T C -0.631 174.079 174.700 0.016 0.000 0.981 31 T CA -0.543 61.565 62.100 0.013 0.000 0.965 31 T CB 1.048 69.924 68.868 0.014 0.000 0.927 31 T HN 0.138 nan 8.240 nan 0.000 0.448 32 V N 6.785 126.703 119.914 0.007 0.000 2.483 32 V HA 0.700 4.807 4.120 -0.022 0.000 0.297 32 V C -1.435 174.655 176.094 -0.006 0.000 1.027 32 V CA -0.770 61.533 62.300 0.005 0.000 0.855 32 V CB 0.839 32.666 31.823 0.008 0.000 0.995 32 V HN 0.779 nan 8.190 nan 0.000 0.424 33 L N 5.779 126.995 121.223 -0.012 0.000 2.354 33 L HA 0.644 4.971 4.340 -0.022 0.000 0.269 33 L C 0.434 177.285 176.870 -0.032 0.000 1.005 33 L CA -0.906 53.919 54.840 -0.025 0.000 0.819 33 L CB 1.911 43.949 42.059 -0.036 0.000 1.311 33 L HN 0.811 nan 8.230 nan 0.000 0.423 34 E N 0.468 120.648 120.200 -0.034 0.000 2.468 34 E HA -0.029 4.308 4.350 -0.022 0.000 0.263 34 E C -0.848 175.722 176.600 -0.049 0.000 1.192 34 E CA -0.491 55.886 56.400 -0.037 0.000 1.016 34 E CB 0.292 29.972 29.700 -0.034 0.000 0.980 34 E HN 0.470 nan 8.360 nan 0.000 0.467 35 E N 0.904 121.074 120.200 -0.050 0.000 2.493 35 E HA 0.113 4.450 4.350 -0.022 0.000 0.255 35 E C -0.391 176.171 176.600 -0.064 0.000 0.999 35 E CA 0.661 57.025 56.400 -0.061 0.000 0.934 35 E CB 0.129 29.795 29.700 -0.056 0.000 0.940 35 E HN 0.390 nan 8.360 nan 0.000 0.473 36 M N -0.742 118.808 119.600 -0.084 0.000 2.683 36 M HA 0.458 4.925 4.480 -0.022 0.000 0.274 36 M C -0.736 175.503 176.300 -0.103 0.000 1.272 36 M CA -0.981 54.266 55.300 -0.087 0.000 0.833 36 M CB 1.661 34.211 32.600 -0.085 0.000 1.708 36 M HN -0.042 nan 8.290 nan 0.000 0.463 37 S N 1.631 117.282 115.700 -0.081 0.000 2.503 37 S HA 0.531 4.988 4.470 -0.022 0.000 0.317 37 S C -0.856 173.677 174.600 -0.112 0.000 1.162 37 S CA -0.383 57.778 58.200 -0.066 0.000 1.124 37 S CB -0.786 62.391 63.200 -0.039 0.000 1.207 37 S HN 0.468 nan 8.310 nan 0.000 0.538 38 L N 6.011 127.142 121.223 -0.154 0.000 2.404 38 L HA 0.511 4.838 4.340 -0.022 0.000 0.272 38 L C -2.327 174.485 176.870 -0.096 0.000 0.980 38 L CA -1.782 52.892 54.840 -0.275 0.000 0.836 38 L CB 1.595 43.254 42.059 -0.667 0.000 1.238 38 L HN 0.303 nan 8.230 nan 0.000 0.408 39 P HA 0.650 nan 4.420 nan 0.000 0.279 39 P C -0.004 177.419 177.300 0.205 0.000 1.239 39 P CA 0.068 63.224 63.100 0.092 0.000 0.789 39 P CB 1.418 33.150 31.700 0.052 0.000 0.933 40 G N 1.574 110.531 108.800 0.261 0.000 2.318 40 G HA2 -0.066 3.881 3.960 -0.022 0.000 0.367 40 G HA3 -0.066 3.881 3.960 -0.022 0.000 0.367 40 G C -1.234 173.844 174.900 0.296 0.000 1.260 40 G CA -1.010 44.252 45.100 0.271 0.000 1.055 40 G HN 0.628 nan 8.290 nan 0.000 0.484 41 R N 0.720 121.318 120.500 0.164 0.000 2.308 41 R HA 0.517 4.844 4.340 -0.022 0.000 0.305 41 R C 0.130 176.369 176.300 -0.103 0.000 1.053 41 R CA -0.249 55.844 56.100 -0.010 0.000 0.957 41 R CB 0.586 30.871 30.300 -0.025 0.000 1.022 41 R HN 0.642 nan 8.270 nan 0.000 0.461 42 W N 2.303 123.398 121.300 -0.343 0.000 3.017 42 W HA 0.534 5.191 4.660 -0.006 0.000 0.341 42 W C -1.326 175.027 176.519 -0.276 0.000 1.180 42 W CA -1.140 55.884 57.345 -0.534 0.000 1.097 42 W CB 0.746 29.645 29.460 -0.935 0.000 1.468 42 W HN 0.346 nan 8.180 nan 0.000 0.584 43 K N 1.092 121.582 120.400 0.150 0.000 2.422 43 K HA 0.538 4.845 4.320 -0.022 0.000 0.251 43 K C -2.900 173.890 176.600 0.318 0.000 0.933 43 K CA -1.940 54.406 56.287 0.098 0.000 0.798 43 K CB 2.409 34.912 32.500 0.004 0.000 1.238 43 K HN -0.069 nan 8.250 nan 0.000 0.428 44 P HA 0.200 nan 4.420 nan 0.000 0.274 44 P C -1.000 176.385 177.300 0.141 0.000 1.237 44 P CA -0.390 62.892 63.100 0.302 0.000 0.793 44 P CB 0.785 32.657 31.700 0.288 0.000 0.977 45 K N 0.861 121.325 120.400 0.107 0.000 2.579 45 K HA 0.557 4.864 4.320 -0.022 0.000 0.284 45 K C -1.486 175.153 176.600 0.064 0.000 0.990 45 K CA -0.893 55.436 56.287 0.069 0.000 0.880 45 K CB 1.955 34.492 32.500 0.061 0.000 1.488 45 K HN 0.358 nan 8.250 nan 0.000 0.425 46 M N 3.585 123.215 119.600 0.050 0.000 2.311 46 M HA 0.489 4.956 4.480 -0.022 0.000 0.325 46 M C -0.813 175.522 176.300 0.059 0.000 1.061 46 M CA -0.662 54.675 55.300 0.062 0.000 0.957 46 M CB 1.300 33.916 32.600 0.027 0.000 1.646 46 M HN 0.525 nan 8.290 nan 0.000 0.434 47 I N 0.319 120.939 120.570 0.085 0.000 3.002 47 I HA 1.086 5.243 4.170 -0.022 0.000 0.310 47 I C -0.333 175.849 176.117 0.109 0.000 1.087 47 I CA -0.749 60.594 61.300 0.071 0.000 1.017 47 I CB 2.298 40.330 38.000 0.052 0.000 1.226 47 I HN 0.633 nan 8.210 nan 0.000 0.443 48 G N 0.739 109.592 108.800 0.087 0.000 2.574 48 G HA2 0.811 4.758 3.960 -0.022 0.000 0.299 48 G HA3 0.811 4.758 3.960 -0.022 0.000 0.299 48 G C -0.995 173.944 174.900 0.066 0.000 1.298 48 G CA -0.541 44.625 45.100 0.111 0.000 0.952 48 G HN 1.125 nan 8.290 nan 0.000 0.477 49 G N -0.801 108.035 108.800 0.059 0.000 2.731 49 G HA2 0.440 4.387 3.960 -0.022 0.000 0.309 49 G HA3 0.440 4.387 3.960 -0.022 0.000 0.309 49 G C 0.531 175.446 174.900 0.026 0.000 1.273 49 G CA -0.415 44.704 45.100 0.031 0.000 0.798 49 G HN 0.413 nan 8.290 nan 0.000 0.509 50 I N 1.238 121.814 120.570 0.010 0.000 2.113 50 I HA -0.121 4.037 4.170 -0.022 0.000 0.242 50 I C 2.684 178.802 176.117 0.002 0.000 1.064 50 I CA 2.425 63.727 61.300 0.004 0.000 1.320 50 I CB -0.962 37.035 38.000 -0.005 0.000 1.028 50 I HN 0.587 nan 8.210 nan 0.000 0.406 51 G N -1.542 107.253 108.800 -0.008 0.000 3.088 51 G HA2 0.489 4.436 3.960 -0.022 0.000 0.217 51 G HA3 0.489 4.436 3.960 -0.022 0.000 0.217 51 G C 0.690 175.576 174.900 -0.022 0.000 1.159 51 G CA 0.651 45.740 45.100 -0.018 0.000 0.760 51 G HN 0.744 nan 8.290 nan 0.000 0.550 52 G N -0.262 108.540 108.800 0.004 0.000 2.491 52 G HA2 0.411 4.358 3.960 -0.022 0.000 0.183 52 G HA3 0.411 4.358 3.960 -0.022 0.000 0.183 52 G C -1.099 173.862 174.900 0.101 0.000 1.221 52 G CA -0.316 44.798 45.100 0.023 0.000 0.996 52 G HN 0.706 nan 8.290 nan 0.000 0.474 53 F N 0.228 120.177 119.950 -0.002 0.000 2.579 53 F HA 0.912 5.426 4.527 -0.022 0.000 0.324 53 F C -0.094 175.705 175.800 -0.002 0.000 1.058 53 F CA -1.535 56.465 58.000 -0.001 0.000 0.944 53 F CB 1.620 40.621 39.000 0.002 0.000 1.245 53 F HN 0.765 nan 8.300 nan 0.000 0.477 54 I N -0.775 119.917 120.570 0.204 0.000 2.969 54 I HA 0.687 4.844 4.170 -0.022 0.000 0.307 54 I C -1.329 174.877 176.117 0.149 0.000 1.149 54 I CA -1.289 60.070 61.300 0.098 0.000 1.008 54 I CB 2.264 40.274 38.000 0.016 0.000 1.232 54 I HN 0.440 nan 8.210 nan 0.000 0.435 55 K N 3.785 124.246 120.400 0.102 0.000 2.253 55 K HA 0.629 4.936 4.320 -0.022 0.000 0.277 55 K C -0.866 175.752 176.600 0.029 0.000 1.053 55 K CA -0.474 55.864 56.287 0.085 0.000 0.892 55 K CB 1.048 33.599 32.500 0.085 0.000 1.102 55 K HN 0.632 nan 8.250 nan 0.000 0.469 56 V N 1.134 121.063 119.914 0.025 0.000 3.001 56 V HA 0.681 4.788 4.120 -0.022 0.000 0.314 56 V C -0.607 175.466 176.094 -0.036 0.000 1.099 56 V CA -1.175 61.116 62.300 -0.015 0.000 0.989 56 V CB 2.048 33.877 31.823 0.010 0.000 1.040 56 V HN 0.624 nan 8.190 nan 0.000 0.434 57 R N 1.934 122.358 120.500 -0.127 0.000 2.294 57 R HA 0.498 4.825 4.340 -0.022 0.000 0.319 57 R C -0.662 175.634 176.300 -0.007 0.000 0.984 57 R CA -0.469 55.524 56.100 -0.177 0.000 0.861 57 R CB 1.859 31.730 30.300 -0.716 0.000 1.104 57 R HN 0.903 nan 8.270 nan 0.000 0.451 58 Q N 3.234 123.070 119.800 0.059 0.000 2.296 58 Q HA 0.196 4.523 4.340 -0.022 0.000 0.257 58 Q C -1.425 174.566 176.000 -0.014 0.000 0.942 58 Q CA -0.407 55.438 55.803 0.070 0.000 0.939 58 Q CB 0.707 29.488 28.738 0.072 0.000 1.198 58 Q HN 0.510 nan 8.270 nan 0.000 0.429 59 Y N 2.518 122.878 120.300 0.100 0.000 2.352 59 Y HA 0.320 4.861 4.550 -0.015 0.000 0.339 59 Y C -0.572 175.368 175.900 0.066 0.000 0.992 59 Y CA -0.641 57.519 58.100 0.099 0.000 1.100 59 Y CB 1.776 40.279 38.460 0.072 0.000 1.192 59 Y HN 0.672 nan 8.280 nan 0.000 0.458 60 D N 1.551 122.067 120.400 0.193 0.000 2.272 60 D HA 0.252 4.879 4.640 -0.022 0.000 0.247 60 D C -0.886 175.484 176.300 0.117 0.000 0.990 60 D CA -0.433 53.641 54.000 0.123 0.000 0.931 60 D CB 0.872 41.718 40.800 0.077 0.000 1.195 60 D HN 0.512 nan 8.370 nan 0.000 0.477 61 Q N 0.155 120.004 119.800 0.082 0.000 2.451 61 Q HA -0.201 4.126 4.340 -0.022 0.000 0.305 61 Q C -0.705 175.334 176.000 0.066 0.000 1.345 61 Q CA 0.547 56.390 55.803 0.065 0.000 0.854 61 Q CB -1.790 26.978 28.738 0.051 0.000 1.162 61 Q HN 0.348 nan 8.270 nan 0.000 0.440 62 I N 1.407 122.017 120.570 0.066 0.000 2.342 62 I HA 0.268 4.425 4.170 -0.022 0.000 0.291 62 I C 0.626 176.758 176.117 0.026 0.000 1.010 62 I CA -1.181 60.145 61.300 0.043 0.000 1.308 62 I CB 0.920 38.938 38.000 0.031 0.000 1.400 62 I HN 0.339 nan 8.210 nan 0.000 0.488 63 L N 8.545 129.779 121.223 0.018 0.000 2.380 63 L HA 0.439 4.766 4.340 -0.022 0.000 0.273 63 L C -0.438 176.438 176.870 0.009 0.000 1.138 63 L CA 0.581 55.431 54.840 0.016 0.000 0.832 63 L CB 0.247 42.314 42.059 0.013 0.000 1.124 63 L HN 0.346 nan 8.230 nan 0.000 0.454 64 I N 4.286 124.865 120.570 0.014 0.000 2.582 64 I HA 0.350 4.507 4.170 -0.022 0.000 0.292 64 I C -0.709 175.422 176.117 0.024 0.000 1.066 64 I CA -0.655 60.652 61.300 0.012 0.000 1.053 64 I CB 2.009 40.015 38.000 0.010 0.000 1.241 64 I HN 0.609 nan 8.210 nan 0.000 0.421 65 E N 6.324 126.538 120.200 0.024 0.000 2.109 65 E HA 0.515 4.852 4.350 -0.022 0.000 0.278 65 E C -0.998 175.629 176.600 0.046 0.000 0.954 65 E CA -0.452 55.973 56.400 0.041 0.000 0.779 65 E CB 2.086 31.807 29.700 0.034 0.000 1.093 65 E HN 0.401 nan 8.360 nan 0.000 0.401 66 I N 2.555 123.166 120.570 0.069 0.000 2.354 66 I HA 0.112 4.269 4.170 -0.022 0.000 0.286 66 I C 0.163 176.313 176.117 0.055 0.000 1.007 66 I CA -0.700 60.621 61.300 0.036 0.000 1.167 66 I CB 1.394 39.391 38.000 -0.004 0.000 1.320 66 I HN 0.731 nan 8.210 nan 0.000 0.458 67 C N 6.150 125.476 119.300 0.045 0.000 3.899 67 C HA -0.192 4.255 4.460 -0.022 0.000 0.297 67 C C 1.698 176.817 174.990 0.215 0.000 1.371 67 C CA 0.702 59.761 59.018 0.068 0.000 2.088 67 C CB -2.280 25.456 27.740 -0.007 0.000 1.346 67 C HN 1.356 nan 8.230 nan 0.000 0.658 68 G N 0.490 109.391 108.800 0.169 0.000 2.396 68 G HA2 -0.263 3.684 3.960 -0.022 0.000 0.242 68 G HA3 -0.263 3.684 3.960 -0.022 0.000 0.242 68 G C -0.185 174.792 174.900 0.128 0.000 1.069 68 G CA 0.790 45.975 45.100 0.142 0.000 0.633 68 G HN 1.201 nan 8.290 nan 0.000 0.517 69 H N 1.912 120.984 119.070 0.003 0.000 2.646 69 H HA 0.580 5.123 4.556 -0.022 0.000 0.325 69 H C 0.661 175.991 175.328 0.003 0.000 1.075 69 H CA -0.012 56.038 56.048 0.004 0.000 1.421 69 H CB 0.773 30.538 29.762 0.005 0.000 1.461 69 H HN 0.393 nan 8.280 nan 0.000 0.525 70 K N 1.849 122.303 120.400 0.091 0.000 2.218 70 K HA 0.705 5.012 4.320 -0.022 0.000 0.276 70 K C -0.376 176.263 176.600 0.066 0.000 1.022 70 K CA -0.641 55.682 56.287 0.060 0.000 0.946 70 K CB 1.355 33.871 32.500 0.027 0.000 1.000 70 K HN 0.670 nan 8.250 nan 0.000 0.468 71 A N 2.921 125.770 122.820 0.049 0.000 2.587 71 A HA 0.669 4.976 4.320 -0.022 0.000 0.293 71 A C -1.238 176.365 177.584 0.032 0.000 1.087 71 A CA -0.805 51.257 52.037 0.041 0.000 0.692 71 A CB 1.243 20.267 19.000 0.042 0.000 1.291 71 A HN 0.640 nan 8.150 nan 0.000 0.407 72 I N 0.916 121.504 120.570 0.030 0.000 2.498 72 I HA 0.694 4.852 4.170 -0.022 0.000 0.290 72 I C 0.471 176.608 176.117 0.032 0.000 1.032 72 I CA -0.135 61.183 61.300 0.029 0.000 1.073 72 I CB 2.141 40.158 38.000 0.028 0.000 1.251 72 I HN 1.055 nan 8.210 nan 0.000 0.426 73 G N 3.332 112.154 108.800 0.037 0.000 2.428 73 G HA2 0.254 4.201 3.960 -0.022 0.000 0.304 73 G HA3 0.254 4.201 3.960 -0.022 0.000 0.304 73 G C -1.281 173.652 174.900 0.055 0.000 1.303 73 G CA -0.509 44.615 45.100 0.041 0.000 0.825 73 G HN 0.341 nan 8.290 nan 0.000 0.484 74 T N 0.395 114.982 114.554 0.056 0.000 2.814 74 T HA 0.500 4.837 4.350 -0.022 0.000 0.297 74 T C -0.211 174.532 174.700 0.072 0.000 0.956 74 T CA 0.019 62.163 62.100 0.073 0.000 1.123 74 T CB 1.287 70.191 68.868 0.061 0.000 0.902 74 T HN 0.549 nan 8.240 nan 0.000 0.528 75 V N 5.158 125.135 119.914 0.104 0.000 2.588 75 V HA 0.459 4.566 4.120 -0.022 0.000 0.304 75 V C -0.380 175.796 176.094 0.136 0.000 1.042 75 V CA -0.918 61.435 62.300 0.089 0.000 0.877 75 V CB 1.778 33.635 31.823 0.055 0.000 0.996 75 V HN 0.720 nan 8.190 nan 0.000 0.425 76 L N 5.353 126.630 121.223 0.091 0.000 2.296 76 L HA 0.689 5.016 4.340 -0.022 0.000 0.286 76 L C -0.697 176.208 176.870 0.060 0.000 1.023 76 L CA -0.825 54.069 54.840 0.090 0.000 0.812 76 L CB 1.740 43.834 42.059 0.057 0.000 1.223 76 L HN 0.290 nan 8.230 nan 0.000 0.421 77 V N 2.431 122.386 119.914 0.069 0.000 2.384 77 V HA 0.909 5.017 4.120 -0.022 0.000 0.287 77 V C 0.419 176.491 176.094 -0.037 0.000 1.020 77 V CA -0.140 62.164 62.300 0.006 0.000 0.850 77 V CB 1.213 33.038 31.823 0.004 0.000 0.987 77 V HN 1.012 nan 8.190 nan 0.000 0.436 78 G N 5.265 114.042 108.800 -0.039 0.000 2.490 78 G HA2 0.461 4.408 3.960 -0.022 0.000 0.308 78 G HA3 0.461 4.408 3.960 -0.022 0.000 0.308 78 G C -3.081 171.796 174.900 -0.038 0.000 1.286 78 G CA -0.693 44.378 45.100 -0.047 0.000 0.825 78 G HN 0.351 nan 8.290 nan 0.000 0.479 79 P HA 0.146 nan 4.420 nan 0.000 0.271 79 P C 0.440 177.723 177.300 -0.028 0.000 1.601 79 P CA 0.451 63.531 63.100 -0.033 0.000 0.856 79 P CB -0.399 31.280 31.700 -0.035 0.000 1.820 80 T N 0.558 115.097 114.554 -0.024 0.000 2.904 80 T HA 0.281 4.618 4.350 -0.022 0.000 0.290 80 T C -1.281 173.405 174.700 -0.023 0.000 1.018 80 T CA -1.829 60.259 62.100 -0.021 0.000 1.075 80 T CB 0.494 69.352 68.868 -0.016 0.000 0.986 80 T HN -0.043 nan 8.240 nan 0.000 0.523 81 P HA 0.123 nan 4.420 nan 0.000 0.218 81 P C 0.052 177.341 177.300 -0.019 0.000 1.152 81 P CA 0.383 63.470 63.100 -0.021 0.000 0.826 81 P CB 0.033 31.721 31.700 -0.020 0.000 0.790 82 V N -2.039 117.865 119.914 -0.017 0.000 2.876 82 V HA 0.527 4.634 4.120 -0.022 0.000 0.312 82 V C -1.005 175.079 176.094 -0.016 0.000 1.085 82 V CA -1.224 61.066 62.300 -0.016 0.000 0.945 82 V CB 2.016 33.830 31.823 -0.014 0.000 1.017 82 V HN -0.211 nan 8.190 nan 0.000 0.428 83 N N 4.206 122.896 118.700 -0.017 0.000 2.468 83 N HA 0.459 5.186 4.740 -0.022 0.000 0.265 83 N C -0.621 174.881 175.510 -0.014 0.000 1.199 83 N CA 0.365 53.405 53.050 -0.017 0.000 0.928 83 N CB 0.594 39.070 38.487 -0.018 0.000 1.059 83 N HN 0.740 nan 8.380 nan 0.000 0.467 84 I N 2.535 123.098 120.570 -0.012 0.000 2.545 84 I HA 0.381 4.538 4.170 -0.022 0.000 0.292 84 I C -0.329 175.783 176.117 -0.008 0.000 1.040 84 I CA -0.826 60.468 61.300 -0.010 0.000 1.068 84 I CB 2.037 40.032 38.000 -0.008 0.000 1.251 84 I HN 0.112 nan 8.210 nan 0.000 0.424 85 I N 4.456 125.021 120.570 -0.010 0.000 2.354 85 I HA 0.464 4.621 4.170 -0.022 0.000 0.286 85 I C 0.646 176.759 176.117 -0.008 0.000 1.007 85 I CA 0.005 61.300 61.300 -0.009 0.000 1.167 85 I CB 0.800 38.792 38.000 -0.014 0.000 1.320 85 I HN 0.720 nan 8.210 nan 0.000 0.458 86 G N 5.268 114.067 108.800 -0.002 0.000 2.753 86 G HA2 0.402 4.349 3.960 -0.022 0.000 0.285 86 G HA3 0.402 4.349 3.960 -0.022 0.000 0.285 86 G C 0.844 175.744 174.900 0.000 0.000 1.344 86 G CA -0.504 44.595 45.100 -0.001 0.000 1.050 86 G HN 0.534 nan 8.290 nan 0.000 0.532 87 R N 0.139 120.640 120.500 0.002 0.000 2.117 87 R HA -0.165 4.162 4.340 -0.022 0.000 0.243 87 R C 2.477 178.781 176.300 0.007 0.000 1.143 87 R CA 1.754 57.856 56.100 0.003 0.000 0.968 87 R CB -0.193 30.110 30.300 0.005 0.000 0.863 87 R HN 0.701 nan 8.270 nan 0.000 0.444 88 N N 0.477 119.183 118.700 0.010 0.000 2.272 88 N HA -0.182 4.545 4.740 -0.022 0.000 0.185 88 N C 1.386 176.904 175.510 0.014 0.000 1.014 88 N CA 1.319 54.377 53.050 0.014 0.000 0.870 88 N CB -0.113 38.385 38.487 0.018 0.000 0.975 88 N HN 0.155 nan 8.380 nan 0.000 0.433 89 L N 0.467 121.696 121.223 0.010 0.000 2.357 89 L HA 0.308 4.635 4.340 -0.022 0.000 0.211 89 L C 2.428 179.299 176.870 0.002 0.000 1.075 89 L CA 0.286 55.131 54.840 0.009 0.000 0.830 89 L CB -0.925 41.139 42.059 0.007 0.000 0.996 89 L HN 0.051 nan 8.230 nan 0.000 0.467 90 L N -0.326 120.895 121.223 -0.004 0.000 2.043 90 L HA -0.257 4.070 4.340 -0.022 0.000 0.212 90 L C 2.475 179.342 176.870 -0.006 0.000 1.075 90 L CA 2.006 56.839 54.840 -0.012 0.000 0.752 90 L CB -1.102 40.950 42.059 -0.012 0.000 0.891 90 L HN 0.405 nan 8.230 nan 0.000 0.432 91 T N -3.626 110.930 114.554 0.003 0.000 2.821 91 T HA -0.223 4.114 4.350 -0.022 0.000 0.267 91 T C 1.785 176.493 174.700 0.014 0.000 1.046 91 T CA 0.938 63.043 62.100 0.008 0.000 1.139 91 T CB -0.284 68.591 68.868 0.011 0.000 0.871 91 T HN 0.356 nan 8.240 nan 0.000 0.454 92 Q N 0.839 120.649 119.800 0.016 0.000 2.226 92 Q HA 0.056 4.383 4.340 -0.022 0.000 0.204 92 Q C 2.217 178.240 176.000 0.039 0.000 0.975 92 Q CA 1.301 57.120 55.803 0.027 0.000 0.866 92 Q CB -0.353 28.402 28.738 0.028 0.000 0.915 92 Q HN 0.849 nan 8.270 nan 0.000 0.440 93 I N -4.185 116.400 120.570 0.024 0.000 3.861 93 I HA 0.355 4.512 4.170 -0.022 0.000 0.329 93 I C 0.747 176.874 176.117 0.016 0.000 1.321 93 I CA 0.440 61.757 61.300 0.028 0.000 1.126 93 I CB -0.123 37.838 38.000 -0.065 0.000 1.018 93 I HN 0.123 nan 8.210 nan 0.000 0.407 94 G N 1.807 110.618 108.800 0.019 0.000 2.198 94 G HA2 -0.332 3.615 3.960 -0.022 0.000 0.260 94 G HA3 -0.332 3.615 3.960 -0.022 0.000 0.260 94 G C 0.270 175.171 174.900 0.001 0.000 1.025 94 G CA 0.211 45.322 45.100 0.017 0.000 0.769 94 G HN 0.663 nan 8.290 nan 0.000 0.507 95 C N 2.122 121.414 119.300 -0.013 0.000 2.576 95 C HA 0.771 5.219 4.460 -0.022 0.000 0.401 95 C C 1.199 176.187 174.990 -0.003 0.000 1.314 95 C CA 0.629 59.636 59.018 -0.019 0.000 1.855 95 C CB -0.557 27.161 27.740 -0.036 0.000 2.537 95 C HN 0.987 nan 8.230 nan 0.000 0.578 96 T N 4.806 119.362 114.554 0.002 0.000 2.930 96 T HA 0.641 4.978 4.350 -0.022 0.000 0.290 96 T C -0.839 173.874 174.700 0.022 0.000 1.052 96 T CA -0.911 61.197 62.100 0.013 0.000 1.017 96 T CB 1.366 70.243 68.868 0.014 0.000 1.137 96 T HN 0.508 nan 8.240 nan 0.000 0.511 97 L N 1.954 123.199 121.223 0.038 0.000 2.309 97 L HA 0.583 4.910 4.340 -0.022 0.000 0.282 97 L C -0.465 176.461 176.870 0.094 0.000 1.036 97 L CA -0.494 54.386 54.840 0.066 0.000 0.806 97 L CB 0.987 43.094 42.059 0.079 0.000 1.220 97 L HN 0.756 nan 8.230 nan 0.000 0.429 98 N N 4.583 123.356 118.700 0.121 0.000 2.500 98 N HA 0.481 5.208 4.740 -0.022 0.000 0.291 98 N C -1.437 174.198 175.510 0.209 0.000 1.092 98 N CA -0.158 52.961 53.050 0.115 0.000 0.890 98 N CB 2.183 40.703 38.487 0.055 0.000 1.466 98 N HN 0.451 nan 8.380 nan 0.000 0.507 99 F N 0.000 119.944 119.950 -0.010 0.000 2.286 99 F HA 0.000 4.514 4.527 -0.022 0.000 0.279 99 F CA 0.000 57.994 58.000 -0.009 0.000 1.383 99 F CB 0.000 38.989 39.000 -0.018 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574