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 1yt9_1_A 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 0.000 177.312 177.300 0.020 0.000 1.155 1 P CA 0.000 63.118 63.100 0.030 0.000 0.800 1 P CB 0.000 31.717 31.700 0.029 0.000 0.726 2 Q N 2.377 122.191 119.800 0.022 0.000 2.314 2 Q HA 0.555 4.897 4.340 0.004 0.000 0.259 2 Q C -0.683 175.329 176.000 0.020 0.000 0.951 2 Q CA -0.647 55.168 55.803 0.020 0.000 0.909 2 Q CB 1.088 29.842 28.738 0.026 0.000 1.236 2 Q HN 0.456 nan 8.270 nan 0.000 0.444 3 I N 4.145 124.721 120.570 0.010 0.000 2.330 3 I HA 0.202 4.374 4.170 0.004 0.000 0.289 3 I C 0.701 176.820 176.117 0.004 0.000 1.001 3 I CA -0.549 60.757 61.300 0.009 0.000 1.193 3 I CB 1.502 39.499 38.000 -0.004 0.000 1.345 3 I HN 0.687 nan 8.210 nan 0.000 0.461 4 T N 4.202 118.769 114.554 0.023 0.000 2.816 4 T HA 0.455 4.808 4.350 0.004 0.000 0.282 4 T C 0.299 174.978 174.700 -0.036 0.000 0.993 4 T CA -0.514 61.584 62.100 -0.005 0.000 0.994 4 T CB 1.295 70.223 68.868 0.100 0.000 1.025 4 T HN 0.496 nan 8.240 nan 0.000 0.529 5 L N 0.526 121.659 121.223 -0.149 0.000 3.141 5 L HA 0.359 4.701 4.340 0.004 0.000 0.267 5 L C 0.788 177.586 176.870 -0.119 0.000 1.281 5 L CA -0.558 54.202 54.840 -0.134 0.000 1.037 5 L CB -0.114 41.840 42.059 -0.176 0.000 1.407 5 L HN 0.780 nan 8.230 nan 0.000 0.566 6 W N 0.386 121.679 121.300 -0.012 0.000 2.584 6 W HA 0.016 4.678 4.660 0.003 0.000 0.264 6 W C 1.044 177.556 176.519 -0.012 0.000 1.264 6 W CA -0.038 57.300 57.345 -0.012 0.000 1.306 6 W CB 0.397 29.852 29.460 -0.008 0.000 1.110 6 W HN 0.230 nan 8.180 nan 0.000 0.606 7 Q N -1.269 118.647 119.800 0.193 0.000 2.668 7 Q HA 0.388 4.730 4.340 0.004 0.000 0.298 7 Q C -0.478 175.555 176.000 0.056 0.000 1.071 7 Q CA -1.006 54.862 55.803 0.109 0.000 0.789 7 Q CB 0.988 29.781 28.738 0.091 0.000 1.497 7 Q HN -0.183 nan 8.270 nan 0.000 0.460 8 R N 2.032 122.553 120.500 0.035 0.000 2.489 8 R HA 0.156 4.498 4.340 0.004 0.000 0.287 8 R C -1.910 174.397 176.300 0.011 0.000 1.053 8 R CA -1.103 55.005 56.100 0.014 0.000 1.036 8 R CB 0.034 30.339 30.300 0.008 0.000 0.966 8 R HN 0.348 nan 8.270 nan 0.000 0.432 9 P HA 0.023 nan 4.420 nan 0.000 0.235 9 P C -0.839 176.457 177.300 -0.007 0.000 1.765 9 P CA 0.201 63.299 63.100 -0.004 0.000 1.034 9 P CB 0.086 31.777 31.700 -0.015 0.000 1.984 10 L N 2.866 124.088 121.223 -0.002 0.000 2.276 10 L HA 0.400 4.742 4.340 0.004 0.000 0.286 10 L C 0.756 177.623 176.870 -0.006 0.000 1.061 10 L CA -0.651 54.186 54.840 -0.005 0.000 0.807 10 L CB 1.518 43.576 42.059 -0.001 0.000 1.177 10 L HN 0.111 nan 8.230 nan 0.000 0.429 11 V N -0.232 119.675 119.914 -0.011 0.000 2.876 11 V HA 0.567 4.689 4.120 0.004 0.000 0.312 11 V C 0.082 176.169 176.094 -0.011 0.000 1.085 11 V CA -0.539 61.754 62.300 -0.013 0.000 0.945 11 V CB 1.902 33.710 31.823 -0.025 0.000 1.017 11 V HN 0.625 nan 8.190 nan 0.000 0.428 12 T N 5.579 120.129 114.554 -0.007 0.000 2.926 12 T HA 0.574 4.927 4.350 0.004 0.000 0.307 12 T C 0.045 174.742 174.700 -0.005 0.000 1.059 12 T CA 0.819 62.917 62.100 -0.004 0.000 1.122 12 T CB 0.287 69.156 68.868 0.001 0.000 0.972 12 T HN 1.144 nan 8.240 nan 0.000 0.545 13 I N -0.928 119.639 120.570 -0.005 0.000 3.095 13 I HA 0.800 4.972 4.170 0.004 0.000 0.310 13 I C -1.103 175.013 176.117 -0.002 0.000 1.196 13 I CA -1.323 59.975 61.300 -0.003 0.000 0.985 13 I CB 2.534 40.529 38.000 -0.008 0.000 1.250 13 I HN 0.411 nan 8.210 nan 0.000 0.446 14 K N 4.404 124.805 120.400 0.001 0.000 2.471 14 K HA 0.745 5.067 4.320 0.004 0.000 0.252 14 K C -2.011 174.586 176.600 -0.005 0.000 0.938 14 K CA -0.691 55.595 56.287 -0.002 0.000 0.796 14 K CB 2.382 34.884 32.500 0.003 0.000 1.161 14 K HN 0.823 nan 8.250 nan 0.000 0.425 15 I N 2.597 123.159 120.570 -0.013 0.000 2.680 15 I HA 0.368 4.540 4.170 0.004 0.000 0.291 15 I C 0.019 176.119 176.117 -0.028 0.000 1.244 15 I CA 0.054 61.343 61.300 -0.019 0.000 1.042 15 I CB 1.858 39.843 38.000 -0.025 0.000 1.277 15 I HN 0.867 nan 8.210 nan 0.000 0.423 16 G N 4.876 113.659 108.800 -0.027 0.000 2.295 16 G HA2 -0.074 3.888 3.960 0.004 0.000 0.287 16 G HA3 -0.074 3.888 3.960 0.004 0.000 0.287 16 G C 1.061 175.946 174.900 -0.025 0.000 1.055 16 G CA 0.645 45.726 45.100 -0.033 0.000 0.922 16 G HN 2.113 nan 8.290 nan 0.000 0.503 17 G N -1.670 107.121 108.800 -0.016 0.000 2.353 17 G HA2 -0.345 3.618 3.960 0.004 0.000 0.258 17 G HA3 -0.345 3.618 3.960 0.004 0.000 0.258 17 G C 0.689 175.581 174.900 -0.013 0.000 1.013 17 G CA 1.530 46.623 45.100 -0.012 0.000 0.622 17 G HN 1.187 nan 8.290 nan 0.000 0.535 18 Q N -0.506 119.283 119.800 -0.019 0.000 2.318 18 Q HA 0.728 5.070 4.340 0.004 0.000 0.222 18 Q C -0.019 175.972 176.000 -0.015 0.000 1.003 18 Q CA -0.180 55.611 55.803 -0.019 0.000 0.936 18 Q CB 1.137 29.859 28.738 -0.027 0.000 1.204 18 Q HN 0.369 nan 8.270 nan 0.000 0.524 19 L N 1.291 122.506 121.223 -0.014 0.000 2.404 19 L HA 0.484 4.826 4.340 0.004 0.000 0.272 19 L C -0.872 175.991 176.870 -0.012 0.000 0.980 19 L CA -0.430 54.404 54.840 -0.010 0.000 0.836 19 L CB 1.560 43.615 42.059 -0.006 0.000 1.238 19 L HN 0.488 nan 8.230 nan 0.000 0.408 20 K N 2.155 122.548 120.400 -0.013 0.000 2.443 20 K HA 0.460 4.782 4.320 0.004 0.000 0.251 20 K C -1.076 175.517 176.600 -0.012 0.000 0.972 20 K CA -0.876 55.402 56.287 -0.014 0.000 0.833 20 K CB 3.018 35.506 32.500 -0.019 0.000 1.317 20 K HN 0.404 nan 8.250 nan 0.000 0.441 21 E N 0.987 121.180 120.200 -0.011 0.000 2.266 21 E HA 0.558 4.910 4.350 0.004 0.000 0.277 21 E C -1.466 175.127 176.600 -0.012 0.000 1.018 21 E CA -0.577 55.818 56.400 -0.010 0.000 0.840 21 E CB 1.298 30.993 29.700 -0.008 0.000 1.082 21 E HN 0.634 nan 8.360 nan 0.000 0.395 22 A N 3.844 126.657 122.820 -0.012 0.000 2.547 22 A HA 0.361 4.683 4.320 0.004 0.000 0.297 22 A C -1.693 175.883 177.584 -0.014 0.000 1.056 22 A CA -0.774 51.255 52.037 -0.013 0.000 0.688 22 A CB 1.212 20.204 19.000 -0.015 0.000 1.282 22 A HN 0.545 nan 8.150 nan 0.000 0.400 23 L N 2.442 123.657 121.223 -0.014 0.000 2.313 23 L HA 0.429 4.771 4.340 0.004 0.000 0.282 23 L C -0.306 176.553 176.870 -0.018 0.000 1.092 23 L CA -0.057 54.775 54.840 -0.015 0.000 0.831 23 L CB 0.054 42.104 42.059 -0.014 0.000 1.159 23 L HN 0.596 nan 8.230 nan 0.000 0.442 24 L N 5.267 126.478 121.223 -0.020 0.000 2.477 24 L HA 0.158 4.500 4.340 0.004 0.000 0.272 24 L C -0.168 176.689 176.870 -0.022 0.000 1.157 24 L CA 0.300 55.126 54.840 -0.023 0.000 0.889 24 L CB 0.175 42.218 42.059 -0.027 0.000 1.158 24 L HN 0.625 nan 8.230 nan 0.000 0.473 25 D N 1.829 122.217 120.400 -0.021 0.000 2.389 25 D HA 0.085 4.727 4.640 0.004 0.000 0.256 25 D C 1.034 177.322 176.300 -0.019 0.000 1.239 25 D CA -0.342 53.645 54.000 -0.022 0.000 0.925 25 D CB 1.420 42.208 40.800 -0.021 0.000 1.145 25 D HN 0.593 nan 8.370 nan 0.000 0.542 26 T N -0.282 114.260 114.554 -0.020 0.000 3.035 26 T HA 0.023 4.375 4.350 0.004 0.000 0.268 26 T C 1.611 176.301 174.700 -0.017 0.000 1.109 26 T CA 0.855 62.946 62.100 -0.015 0.000 1.119 26 T CB 0.057 68.917 68.868 -0.013 0.000 0.900 26 T HN 0.282 nan 8.240 nan 0.000 0.503 27 G N 0.488 109.274 108.800 -0.023 0.000 3.088 27 G HA2 0.518 4.481 3.960 0.004 0.000 0.212 27 G HA3 0.518 4.481 3.960 0.004 0.000 0.212 27 G C 0.367 175.251 174.900 -0.026 0.000 1.173 27 G CA -0.012 45.072 45.100 -0.026 0.000 0.779 27 G HN 0.801 nan 8.290 nan 0.000 0.540 28 A N 0.329 123.136 122.820 -0.021 0.000 2.267 28 A HA 0.505 4.827 4.320 0.004 0.000 0.315 28 A C 0.787 178.363 177.584 -0.013 0.000 1.297 28 A CA -0.454 51.570 52.037 -0.020 0.000 0.865 28 A CB 0.766 19.755 19.000 -0.018 0.000 1.165 28 A HN 0.034 nan 8.150 nan 0.000 0.513 29 D N 1.128 121.521 120.400 -0.013 0.000 2.133 29 D HA -0.117 4.525 4.640 0.004 0.000 0.192 29 D C 0.181 176.483 176.300 0.003 0.000 1.001 29 D CA 1.827 55.825 54.000 -0.004 0.000 0.844 29 D CB 0.353 41.152 40.800 -0.003 0.000 0.944 29 D HN 0.674 nan 8.370 nan 0.000 0.447 30 D N -1.714 118.688 120.400 0.004 0.000 2.559 30 D HA 0.209 4.851 4.640 0.004 0.000 0.250 30 D C -0.615 175.691 176.300 0.009 0.000 1.135 30 D CA -0.370 53.637 54.000 0.012 0.000 0.955 30 D CB 1.890 42.703 40.800 0.022 0.000 1.442 30 D HN -0.200 nan 8.370 nan 0.000 0.471 31 T N 0.439 115.002 114.554 0.014 0.000 2.884 31 T HA 0.401 4.753 4.350 0.004 0.000 0.298 31 T C -0.174 174.536 174.700 0.016 0.000 0.998 31 T CA -0.307 61.799 62.100 0.011 0.000 1.124 31 T CB 0.901 69.776 68.868 0.013 0.000 0.931 31 T HN 0.211 nan 8.240 nan 0.000 0.531 32 V N 5.602 125.520 119.914 0.007 0.000 2.697 32 V HA 0.601 4.723 4.120 0.004 0.000 0.300 32 V C -1.322 174.770 176.094 -0.004 0.000 1.115 32 V CA -0.770 61.534 62.300 0.008 0.000 0.912 32 V CB 0.860 32.688 31.823 0.008 0.000 1.024 32 V HN 0.800 nan 8.190 nan 0.000 0.431 33 L N 3.976 125.193 121.223 -0.009 0.000 2.347 33 L HA 0.703 5.046 4.340 0.004 0.000 0.268 33 L C 0.372 177.227 176.870 -0.026 0.000 1.019 33 L CA -0.953 53.875 54.840 -0.021 0.000 0.806 33 L CB 1.298 43.338 42.059 -0.032 0.000 1.339 33 L HN 0.595 nan 8.230 nan 0.000 0.463 34 E N 0.090 120.272 120.200 -0.030 0.000 2.318 34 E HA 0.122 4.474 4.350 0.004 0.000 0.265 34 E C -0.783 175.789 176.600 -0.046 0.000 1.069 34 E CA -0.806 55.575 56.400 -0.032 0.000 0.893 34 E CB 0.575 30.259 29.700 -0.027 0.000 1.076 34 E HN 0.283 nan 8.360 nan 0.000 0.414 35 E N 2.105 122.276 120.200 -0.048 0.000 3.131 35 E HA -0.142 4.210 4.350 0.004 0.000 0.258 35 E C -0.160 176.397 176.600 -0.073 0.000 0.901 35 E CA 1.198 57.560 56.400 -0.063 0.000 0.964 35 E CB -0.210 29.458 29.700 -0.054 0.000 0.903 35 E HN 0.442 nan 8.360 nan 0.000 0.537 36 M N -0.510 119.028 119.600 -0.104 0.000 2.562 36 M HA 0.292 4.774 4.480 0.004 0.000 0.281 36 M C -0.801 175.394 176.300 -0.174 0.000 1.195 36 M CA -0.803 54.427 55.300 -0.117 0.000 0.888 36 M CB 1.995 34.528 32.600 -0.112 0.000 1.731 36 M HN 0.069 nan 8.290 nan 0.000 0.493 37 S N 2.044 117.650 115.700 -0.157 0.000 2.439 37 S HA 0.685 5.157 4.470 0.004 0.000 0.282 37 S C -0.917 173.523 174.600 -0.266 0.000 1.170 37 S CA -0.572 57.517 58.200 -0.185 0.000 1.054 37 S CB 0.028 63.170 63.200 -0.097 0.000 0.956 37 S HN 0.605 nan 8.310 nan 0.000 0.490 38 L N 6.903 127.827 121.223 -0.499 0.000 2.334 38 L HA 0.615 4.958 4.340 0.004 0.000 0.273 38 L C -1.745 174.949 176.870 -0.293 0.000 1.013 38 L CA -2.232 52.263 54.840 -0.576 0.000 0.816 38 L CB 2.121 43.499 42.059 -1.136 0.000 1.278 38 L HN 0.536 nan 8.230 nan 0.000 0.431 39 P HA 0.343 nan 4.420 nan 0.000 0.275 39 P C -0.000 177.458 177.300 0.264 0.000 1.266 39 P CA 0.198 63.355 63.100 0.095 0.000 0.793 39 P CB 1.024 32.757 31.700 0.055 0.000 1.074 40 G N -0.287 108.652 108.800 0.232 0.000 2.725 40 G HA2 -0.123 3.839 3.960 0.004 0.000 0.220 40 G HA3 -0.123 3.839 3.960 0.004 0.000 0.220 40 G C -0.528 174.536 174.900 0.274 0.000 1.357 40 G CA -0.559 44.680 45.100 0.232 0.000 0.866 40 G HN 0.789 nan 8.290 nan 0.000 0.548 41 R N -0.297 120.288 120.500 0.142 0.000 2.606 41 R HA 0.774 5.116 4.340 0.004 0.000 0.249 41 R C -0.081 176.191 176.300 -0.047 0.000 1.127 41 R CA -0.313 55.797 56.100 0.017 0.000 1.133 41 R CB 0.786 31.029 30.300 -0.095 0.000 1.243 41 R HN 1.143 nan 8.270 nan 0.000 0.558 42 W N 0.305 121.417 121.300 -0.315 0.000 3.248 42 W HA 0.439 5.101 4.660 0.003 0.000 0.311 42 W C -1.421 174.940 176.519 -0.263 0.000 1.258 42 W CA -0.840 56.210 57.345 -0.492 0.000 1.191 42 W CB 0.520 29.363 29.460 -1.028 0.000 1.389 42 W HN 0.448 nan 8.180 nan 0.000 0.561 43 K N 3.598 124.038 120.400 0.067 0.000 2.324 43 K HA 0.505 4.827 4.320 0.004 0.000 0.253 43 K C -2.530 174.222 176.600 0.254 0.000 0.932 43 K CA -1.583 54.722 56.287 0.030 0.000 0.799 43 K CB 2.857 35.345 32.500 -0.019 0.000 1.154 43 K HN 0.089 nan 8.250 nan 0.000 0.425 44 P HA 0.180 nan 4.420 nan 0.000 0.274 44 P C -1.400 175.984 177.300 0.141 0.000 1.231 44 P CA -0.278 62.990 63.100 0.280 0.000 0.790 44 P CB 1.278 33.149 31.700 0.285 0.000 0.951 45 K N 1.304 121.773 120.400 0.116 0.000 2.555 45 K HA 0.602 4.924 4.320 0.004 0.000 0.279 45 K C -1.545 175.114 176.600 0.099 0.000 0.986 45 K CA -0.930 55.412 56.287 0.093 0.000 0.880 45 K CB 2.225 34.777 32.500 0.086 0.000 1.474 45 K HN 0.444 nan 8.250 nan 0.000 0.433 46 M N 3.731 123.403 119.600 0.120 0.000 2.535 46 M HA 0.564 5.046 4.480 0.004 0.000 0.314 46 M C -1.441 175.022 176.300 0.272 0.000 1.153 46 M CA -0.731 54.679 55.300 0.184 0.000 0.924 46 M CB 1.624 34.316 32.600 0.152 0.000 1.710 46 M HN 0.537 nan 8.290 nan 0.000 0.451 47 I N 1.454 122.192 120.570 0.280 0.000 2.499 47 I HA 0.747 4.919 4.170 0.004 0.000 0.288 47 I C 0.108 176.063 176.117 -0.270 0.000 1.048 47 I CA -0.933 60.423 61.300 0.093 0.000 1.062 47 I CB 1.401 39.407 38.000 0.011 0.000 1.238 47 I HN 0.734 nan 8.210 nan 0.000 0.426 48 G N 3.380 111.634 108.800 -0.910 0.000 2.531 48 G HA2 0.789 4.751 3.960 0.004 0.000 0.253 48 G HA3 0.789 4.751 3.960 0.004 0.000 0.253 48 G C 0.094 174.618 174.900 -0.625 0.000 1.439 48 G CA -0.231 43.907 45.100 -1.602 0.000 1.056 48 G HN 1.389 nan 8.290 nan 0.000 0.555 49 G N -2.074 106.438 108.800 -0.480 0.000 2.384 49 G HA2 0.113 4.075 3.960 0.004 0.000 0.668 49 G HA3 0.113 4.075 3.960 0.004 0.000 0.668 49 G C -0.411 174.390 174.900 -0.166 0.000 1.280 49 G CA -0.550 44.406 45.100 -0.239 0.000 0.992 49 G HN 0.777 nan 8.290 nan 0.000 0.512 50 I N 2.178 122.687 120.570 -0.102 0.000 2.907 50 I HA 0.261 4.433 4.170 0.004 0.000 0.285 50 I C 1.863 177.949 176.117 -0.052 0.000 1.189 50 I CA 2.464 63.726 61.300 -0.064 0.000 1.376 50 I CB -0.687 37.285 38.000 -0.047 0.000 1.420 50 I HN 2.241 nan 8.210 nan 0.000 0.544 51 G N 3.978 112.757 108.800 -0.034 0.000 2.231 51 G HA2 0.023 3.985 3.960 0.004 0.000 0.206 51 G HA3 0.023 3.985 3.960 0.004 0.000 0.206 51 G C 0.584 175.491 174.900 0.011 0.000 0.996 51 G CA -0.078 45.016 45.100 -0.010 0.000 0.645 51 G HN 1.507 nan 8.290 nan 0.000 0.498 52 G N -0.928 107.860 108.800 -0.020 0.000 2.395 52 G HA2 0.378 4.340 3.960 0.004 0.000 0.201 52 G HA3 0.378 4.340 3.960 0.004 0.000 0.201 52 G C -0.400 174.464 174.900 -0.059 0.000 1.206 52 G CA 0.041 45.183 45.100 0.071 0.000 1.210 52 G HN 1.139 nan 8.290 nan 0.000 0.557 53 F N 0.816 120.768 119.950 0.004 0.000 2.639 53 F HA 0.893 5.420 4.527 0.000 0.000 0.339 53 F C 0.762 176.565 175.800 0.005 0.000 1.071 53 F CA -0.471 57.532 58.000 0.005 0.000 0.994 53 F CB 1.847 40.852 39.000 0.007 0.000 1.341 53 F HN 0.728 nan 8.300 nan 0.000 0.498 54 I N -1.101 119.602 120.570 0.222 0.000 2.775 54 I HA 0.471 4.643 4.170 0.004 0.000 0.295 54 I C -1.284 174.901 176.117 0.115 0.000 1.287 54 I CA -1.070 60.302 61.300 0.121 0.000 1.029 54 I CB 2.231 40.268 38.000 0.061 0.000 1.282 54 I HN 0.467 nan 8.210 nan 0.000 0.426 55 K N 4.852 125.300 120.400 0.079 0.000 2.276 55 K HA 0.675 4.997 4.320 0.004 0.000 0.283 55 K C -0.764 175.862 176.600 0.043 0.000 1.044 55 K CA -0.476 55.851 56.287 0.066 0.000 0.944 55 K CB 1.350 33.880 32.500 0.051 0.000 1.012 55 K HN 0.683 nan 8.250 nan 0.000 0.472 56 V N 0.692 120.633 119.914 0.046 0.000 3.078 56 V HA 0.590 4.712 4.120 0.004 0.000 0.311 56 V C -0.981 175.122 176.094 0.016 0.000 1.138 56 V CA -1.274 61.038 62.300 0.021 0.000 1.007 56 V CB 1.786 33.632 31.823 0.037 0.000 1.045 56 V HN 0.788 nan 8.190 nan 0.000 0.432 57 R N 1.633 122.113 120.500 -0.034 0.000 2.368 57 R HA 0.486 4.828 4.340 0.004 0.000 0.302 57 R C -0.533 175.802 176.300 0.059 0.000 1.002 57 R CA -0.443 55.607 56.100 -0.084 0.000 0.929 57 R CB 1.487 31.579 30.300 -0.346 0.000 1.073 57 R HN 0.892 nan 8.270 nan 0.000 0.464 58 Q N 3.772 123.608 119.800 0.060 0.000 2.425 58 Q HA 0.185 4.527 4.340 0.004 0.000 0.254 58 Q C -1.500 174.504 176.000 0.008 0.000 1.032 58 Q CA -0.520 55.332 55.803 0.082 0.000 0.798 58 Q CB 0.692 29.477 28.738 0.079 0.000 1.210 58 Q HN 0.520 nan 8.270 nan 0.000 0.491 59 Y N 2.122 122.485 120.300 0.104 0.000 2.320 59 Y HA 0.286 4.838 4.550 0.003 0.000 0.334 59 Y C 0.075 176.020 175.900 0.076 0.000 1.055 59 Y CA -0.348 57.820 58.100 0.112 0.000 1.143 59 Y CB 1.171 39.677 38.460 0.076 0.000 1.193 59 Y HN 0.600 nan 8.280 nan 0.000 0.477 60 D N 0.361 120.859 120.400 0.164 0.000 2.494 60 D HA 0.232 4.874 4.640 0.004 0.000 0.259 60 D C -0.640 175.726 176.300 0.110 0.000 1.109 60 D CA -0.593 53.474 54.000 0.112 0.000 1.040 60 D CB 0.509 41.350 40.800 0.068 0.000 1.175 60 D HN 0.458 nan 8.370 nan 0.000 0.584 61 Q N -0.343 119.503 119.800 0.077 0.000 2.426 61 Q HA -0.170 4.173 4.340 0.004 0.000 0.359 61 Q C -0.790 175.253 176.000 0.072 0.000 1.381 61 Q CA 0.427 56.269 55.803 0.064 0.000 1.060 61 Q CB -0.941 27.831 28.738 0.056 0.000 1.253 61 Q HN 0.262 nan 8.270 nan 0.000 0.363 62 I N 1.376 121.987 120.570 0.069 0.000 2.406 62 I HA 0.298 4.470 4.170 0.004 0.000 0.290 62 I C 0.143 176.282 176.117 0.037 0.000 0.999 62 I CA -1.042 60.292 61.300 0.057 0.000 1.124 62 I CB 1.384 39.422 38.000 0.064 0.000 1.289 62 I HN 0.235 nan 8.210 nan 0.000 0.441 63 L N 7.925 129.165 121.223 0.027 0.000 2.397 63 L HA 0.525 4.868 4.340 0.004 0.000 0.271 63 L C -0.531 176.349 176.870 0.016 0.000 1.148 63 L CA 0.517 55.370 54.840 0.022 0.000 0.825 63 L CB 0.484 42.554 42.059 0.019 0.000 1.117 63 L HN 0.409 nan 8.230 nan 0.000 0.456 64 I N 3.049 123.630 120.570 0.019 0.000 2.802 64 I HA 0.307 4.479 4.170 0.004 0.000 0.298 64 I C -1.116 175.015 176.117 0.023 0.000 1.176 64 I CA -0.751 60.558 61.300 0.015 0.000 1.025 64 I CB 2.294 40.301 38.000 0.013 0.000 1.243 64 I HN 0.522 nan 8.210 nan 0.000 0.424 65 E N 5.522 125.734 120.200 0.020 0.000 2.256 65 E HA 0.466 4.818 4.350 0.004 0.000 0.243 65 E C -1.284 175.333 176.600 0.029 0.000 0.925 65 E CA -0.201 56.218 56.400 0.031 0.000 0.748 65 E CB 0.552 30.267 29.700 0.025 0.000 1.206 65 E HN 0.361 nan 8.360 nan 0.000 0.428 66 I N 3.768 124.357 120.570 0.032 0.000 2.304 66 I HA 0.116 4.288 4.170 0.004 0.000 0.291 66 I C 0.405 176.522 176.117 -0.001 0.000 1.018 66 I CA -0.788 60.510 61.300 -0.003 0.000 1.260 66 I CB 0.970 38.947 38.000 -0.040 0.000 1.390 66 I HN 0.651 nan 8.210 nan 0.000 0.475 67 C N 4.805 124.106 119.300 0.002 0.000 4.205 67 C HA -0.222 4.240 4.460 0.004 0.000 0.289 67 C C 1.626 176.709 174.990 0.156 0.000 1.477 67 C CA 0.757 59.792 59.018 0.029 0.000 2.008 67 C CB -2.503 25.195 27.740 -0.070 0.000 1.303 67 C HN 1.277 nan 8.230 nan 0.000 0.796 68 G N -1.983 106.908 108.800 0.153 0.000 2.339 68 G HA2 -0.172 3.790 3.960 0.004 0.000 0.209 68 G HA3 -0.172 3.790 3.960 0.004 0.000 0.209 68 G C -0.260 174.751 174.900 0.184 0.000 1.015 68 G CA 0.229 45.421 45.100 0.154 0.000 0.635 68 G HN 0.731 nan 8.290 nan 0.000 0.499 69 H N 2.100 121.172 119.070 0.004 0.000 2.886 69 H HA 0.533 5.091 4.556 0.004 0.000 0.329 69 H C 0.605 175.935 175.328 0.004 0.000 1.044 69 H CA 0.390 56.440 56.048 0.004 0.000 1.456 69 H CB 0.590 30.355 29.762 0.005 0.000 1.464 69 H HN 0.361 nan 8.280 nan 0.000 0.573 70 K N 2.055 122.519 120.400 0.106 0.000 2.227 70 K HA 0.673 4.996 4.320 0.004 0.000 0.280 70 K C -0.383 176.254 176.600 0.062 0.000 1.041 70 K CA -0.631 55.695 56.287 0.064 0.000 0.905 70 K CB 1.488 34.009 32.500 0.035 0.000 1.068 70 K HN 0.676 nan 8.250 nan 0.000 0.470 71 A N 3.787 126.637 122.820 0.049 0.000 2.413 71 A HA 0.772 5.095 4.320 0.004 0.000 0.307 71 A C -0.894 176.709 177.584 0.032 0.000 1.087 71 A CA -0.820 51.242 52.037 0.041 0.000 0.750 71 A CB 0.959 19.982 19.000 0.037 0.000 1.296 71 A HN 0.690 nan 8.150 nan 0.000 0.423 72 I N 0.319 120.908 120.570 0.031 0.000 2.730 72 I HA 0.754 4.927 4.170 0.004 0.000 0.298 72 I C 0.360 176.496 176.117 0.032 0.000 1.089 72 I CA -0.297 61.022 61.300 0.031 0.000 1.041 72 I CB 2.608 40.626 38.000 0.029 0.000 1.235 72 I HN 1.178 nan 8.210 nan 0.000 0.423 73 G N 2.174 110.997 108.800 0.038 0.000 2.347 73 G HA2 0.043 4.005 3.960 0.004 0.000 0.321 73 G HA3 0.043 4.005 3.960 0.004 0.000 0.321 73 G C -0.801 174.130 174.900 0.051 0.000 1.412 73 G CA -1.032 44.093 45.100 0.041 0.000 0.990 73 G HN 0.504 nan 8.290 nan 0.000 0.637 74 T N -0.412 114.176 114.554 0.057 0.000 2.897 74 T HA 0.316 4.668 4.350 0.004 0.000 0.304 74 T C 0.328 175.071 174.700 0.072 0.000 1.051 74 T CA 0.848 62.991 62.100 0.072 0.000 1.132 74 T CB 0.393 69.299 68.868 0.062 0.000 1.066 74 T HN 1.266 nan 8.240 nan 0.000 0.518 75 V N 4.841 124.816 119.914 0.102 0.000 2.668 75 V HA 0.382 4.504 4.120 0.004 0.000 0.304 75 V C -0.097 176.070 176.094 0.121 0.000 1.071 75 V CA -0.852 61.501 62.300 0.088 0.000 0.894 75 V CB 1.825 33.690 31.823 0.070 0.000 1.008 75 V HN 0.677 nan 8.190 nan 0.000 0.425 76 L N 4.649 125.921 121.223 0.081 0.000 2.357 76 L HA 0.723 5.066 4.340 0.004 0.000 0.273 76 L C -0.642 176.264 176.870 0.060 0.000 1.080 76 L CA -0.783 54.108 54.840 0.084 0.000 0.803 76 L CB 1.810 43.902 42.059 0.055 0.000 1.174 76 L HN 0.367 nan 8.230 nan 0.000 0.443 77 V N 1.296 121.248 119.914 0.064 0.000 2.531 77 V HA 0.943 5.065 4.120 0.004 0.000 0.301 77 V C 0.254 176.341 176.094 -0.012 0.000 1.034 77 V CA -0.328 61.977 62.300 0.009 0.000 0.865 77 V CB 1.299 33.117 31.823 -0.007 0.000 0.995 77 V HN 1.026 nan 8.190 nan 0.000 0.424 78 G N 4.470 113.257 108.800 -0.022 0.000 2.341 78 G HA2 0.432 4.394 3.960 0.004 0.000 0.299 78 G HA3 0.432 4.394 3.960 0.004 0.000 0.299 78 G C -3.016 171.874 174.900 -0.017 0.000 1.274 78 G CA -0.382 44.706 45.100 -0.020 0.000 0.853 78 G HN 0.396 nan 8.290 nan 0.000 0.493 79 P HA 0.135 nan 4.420 nan 0.000 0.269 79 P C 0.656 177.953 177.300 -0.005 0.000 1.601 79 P CA 0.369 63.465 63.100 -0.007 0.000 0.831 79 P CB -0.463 31.237 31.700 -0.000 0.000 1.688 80 T N 1.845 116.395 114.554 -0.008 0.000 2.926 80 T HA 0.120 4.472 4.350 0.004 0.000 0.307 80 T C -1.000 173.693 174.700 -0.011 0.000 1.059 80 T CA -1.276 60.818 62.100 -0.010 0.000 1.122 80 T CB 0.385 69.246 68.868 -0.011 0.000 0.972 80 T HN 0.077 nan 8.240 nan 0.000 0.545 81 P HA 0.199 nan 4.420 nan 0.000 0.241 81 P C 0.069 177.362 177.300 -0.012 0.000 1.191 81 P CA 0.212 63.305 63.100 -0.011 0.000 0.771 81 P CB 0.255 31.949 31.700 -0.011 0.000 0.929 82 V N -0.328 119.578 119.914 -0.014 0.000 3.225 82 V HA 0.310 4.432 4.120 0.004 0.000 0.293 82 V C -1.516 174.569 176.094 -0.015 0.000 1.405 82 V CA -0.968 61.324 62.300 -0.014 0.000 1.038 82 V CB 2.210 34.025 31.823 -0.013 0.000 1.123 82 V HN -0.254 nan 8.190 nan 0.000 0.447 83 N N 3.799 122.491 118.700 -0.015 0.000 2.431 83 N HA 0.441 5.183 4.740 0.004 0.000 0.265 83 N C -0.668 174.834 175.510 -0.015 0.000 1.184 83 N CA 0.372 53.413 53.050 -0.016 0.000 0.943 83 N CB 0.273 38.750 38.487 -0.016 0.000 1.080 83 N HN 0.552 nan 8.380 nan 0.000 0.477 84 I N 3.455 124.017 120.570 -0.014 0.000 2.378 84 I HA 0.314 4.486 4.170 0.004 0.000 0.291 84 I C -0.257 175.853 176.117 -0.011 0.000 0.992 84 I CA -0.769 60.523 61.300 -0.013 0.000 1.154 84 I CB 1.536 39.527 38.000 -0.014 0.000 1.315 84 I HN 0.149 nan 8.210 nan 0.000 0.448 85 I N 5.602 126.165 120.570 -0.012 0.000 2.307 85 I HA 0.344 4.516 4.170 0.004 0.000 0.289 85 I C 0.844 176.956 176.117 -0.010 0.000 1.021 85 I CA -0.028 61.266 61.300 -0.010 0.000 1.224 85 I CB 0.673 38.664 38.000 -0.015 0.000 1.376 85 I HN 0.601 nan 8.210 nan 0.000 0.470 86 G N 5.598 114.396 108.800 -0.004 0.000 2.543 86 G HA2 0.327 4.289 3.960 0.004 0.000 0.290 86 G HA3 0.327 4.289 3.960 0.004 0.000 0.290 86 G C 0.912 175.811 174.900 -0.002 0.000 1.310 86 G CA -0.479 44.619 45.100 -0.004 0.000 1.025 86 G HN 0.584 nan 8.290 nan 0.000 0.502 87 R N 0.115 120.615 120.500 -0.001 0.000 2.127 87 R HA -0.137 4.205 4.340 0.004 0.000 0.238 87 R C 2.453 178.756 176.300 0.006 0.000 1.134 87 R CA 1.458 57.559 56.100 0.002 0.000 0.975 87 R CB -0.183 30.119 30.300 0.003 0.000 0.865 87 R HN 0.728 nan 8.270 nan 0.000 0.447 88 N N 1.174 119.879 118.700 0.010 0.000 2.205 88 N HA -0.195 4.547 4.740 0.004 0.000 0.186 88 N C 1.507 177.026 175.510 0.015 0.000 1.015 88 N CA 1.459 54.517 53.050 0.014 0.000 0.862 88 N CB -0.180 38.318 38.487 0.019 0.000 0.986 88 N HN 0.302 nan 8.380 nan 0.000 0.429 89 L N -0.215 121.016 121.223 0.012 0.000 2.515 89 L HA 0.220 4.562 4.340 0.004 0.000 0.223 89 L C 2.448 179.322 176.870 0.007 0.000 1.079 89 L CA -0.023 54.825 54.840 0.013 0.000 0.857 89 L CB -0.090 41.975 42.059 0.011 0.000 1.050 89 L HN 0.011 nan 8.230 nan 0.000 0.476 90 L N 0.268 121.492 121.223 0.000 0.000 2.056 90 L HA -0.173 4.169 4.340 0.004 0.000 0.207 90 L C 2.866 179.736 176.870 0.001 0.000 1.078 90 L CA 2.026 56.862 54.840 -0.007 0.000 0.749 90 L CB -0.934 41.120 42.059 -0.010 0.000 0.901 90 L HN 0.438 nan 8.230 nan 0.000 0.433 91 T N -3.183 111.375 114.554 0.007 0.000 2.759 91 T HA -0.237 4.115 4.350 0.004 0.000 0.269 91 T C 1.833 176.545 174.700 0.019 0.000 1.042 91 T CA 0.979 63.086 62.100 0.012 0.000 1.140 91 T CB -0.267 68.609 68.868 0.013 0.000 0.864 91 T HN 0.253 nan 8.240 nan 0.000 0.455 92 Q N 1.790 121.603 119.800 0.022 0.000 1.993 92 Q HA -0.007 4.335 4.340 0.004 0.000 0.202 92 Q C 2.645 178.675 176.000 0.050 0.000 0.984 92 Q CA 1.735 57.557 55.803 0.032 0.000 0.837 92 Q CB -0.680 28.078 28.738 0.032 0.000 0.902 92 Q HN 0.885 nan 8.270 nan 0.000 0.423 93 I N -2.061 118.539 120.570 0.050 0.000 3.334 93 I HA 0.194 4.366 4.170 0.004 0.000 0.282 93 I C 0.573 176.740 176.117 0.085 0.000 1.313 93 I CA 0.632 61.988 61.300 0.094 0.000 1.396 93 I CB -0.973 37.028 38.000 0.002 0.000 1.054 93 I HN 0.165 nan 8.210 nan 0.000 0.495 94 G N 1.710 110.538 108.800 0.046 0.000 2.502 94 G HA2 -0.253 3.710 3.960 0.004 0.000 0.273 94 G HA3 -0.253 3.710 3.960 0.004 0.000 0.273 94 G C -0.372 174.539 174.900 0.018 0.000 1.021 94 G CA -0.041 45.081 45.100 0.037 0.000 1.333 94 G HN 0.596 nan 8.290 nan 0.000 0.508 95 C N 2.382 121.684 119.300 0.003 0.000 2.493 95 C HA 1.024 5.487 4.460 0.004 0.000 0.326 95 C C 0.598 175.589 174.990 0.003 0.000 1.200 95 C CA 0.676 59.689 59.018 -0.007 0.000 1.739 95 C CB 1.359 29.086 27.740 -0.022 0.000 2.300 95 C HN 1.623 nan 8.230 nan 0.000 0.500 96 T N 3.539 118.097 114.554 0.006 0.000 2.853 96 T HA 0.581 4.934 4.350 0.004 0.000 0.311 96 T C -1.410 173.309 174.700 0.031 0.000 1.307 96 T CA -0.793 61.317 62.100 0.016 0.000 1.019 96 T CB 0.897 69.772 68.868 0.012 0.000 1.264 96 T HN 0.433 nan 8.240 nan 0.000 0.497 97 L N 2.084 123.343 121.223 0.059 0.000 2.357 97 L HA 0.665 5.007 4.340 0.004 0.000 0.273 97 L C -0.168 176.794 176.870 0.153 0.000 1.080 97 L CA -0.305 54.603 54.840 0.114 0.000 0.803 97 L CB 0.835 42.993 42.059 0.166 0.000 1.174 97 L HN 0.839 nan 8.230 nan 0.000 0.443 98 N N 2.222 121.050 118.700 0.213 0.000 2.324 98 N HA 0.767 5.509 4.740 0.004 0.000 0.285 98 N C -1.087 174.619 175.510 0.328 0.000 1.076 98 N CA -0.417 52.722 53.050 0.148 0.000 0.864 98 N CB 2.394 40.902 38.487 0.035 0.000 1.632 98 N HN 0.409 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.931 119.950 -0.032 0.000 2.286 99 F HA 0.000 4.530 4.527 0.004 0.000 0.279 99 F CA 0.000 57.979 58.000 -0.035 0.000 1.383 99 F CB 0.000 38.974 39.000 -0.044 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574